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 2zxw_1_I DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.003 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 4 L N 1.412 122.633 121.223 -0.004 0.000 2.344 4 L HA 0.787 5.127 4.340 0.000 0.000 0.272 4 L C 0.865 177.732 176.870 -0.004 0.000 1.035 4 L CA -0.597 54.240 54.840 -0.004 0.000 0.807 4 L CB 1.841 43.897 42.059 -0.005 0.000 1.237 4 L HN 0.989 nan 8.230 nan 0.000 0.442 5 A N 1.719 124.536 122.820 -0.005 0.000 2.340 5 A HA 0.272 4.592 4.320 0.000 0.000 0.268 5 A C -0.051 177.530 177.584 -0.006 0.000 1.100 5 A CA -0.449 51.585 52.037 -0.005 0.000 0.803 5 A CB 0.313 19.309 19.000 -0.005 0.000 1.043 5 A HN 0.720 nan 8.150 nan 0.000 0.488 6 K N 2.122 122.519 120.400 -0.005 0.000 2.466 6 K HA 0.149 4.469 4.320 0.000 0.000 0.278 6 K C -1.964 174.632 176.600 -0.007 0.000 1.048 6 K CA -0.728 55.556 56.287 -0.005 0.000 1.088 6 K CB 0.065 32.563 32.500 -0.004 0.000 0.884 6 K HN 0.568 nan 8.250 nan 0.000 0.478 7 P HA 0.118 nan 4.420 nan 0.000 0.287 7 P C -1.086 176.209 177.300 -0.009 0.000 1.296 7 P CA -0.716 62.379 63.100 -0.010 0.000 0.811 7 P CB 0.573 32.266 31.700 -0.011 0.000 1.211 8 Q N 0.228 120.021 119.800 -0.011 0.000 2.313 8 Q HA 0.178 4.518 4.340 0.000 0.000 0.266 8 Q C 0.263 176.258 176.000 -0.009 0.000 0.989 8 Q CA 0.702 56.499 55.803 -0.009 0.000 0.890 8 Q CB 0.962 29.693 28.738 -0.011 0.000 1.200 8 Q HN 0.460 nan 8.270 nan 0.000 0.396 9 M N 2.235 121.832 119.600 -0.006 0.000 2.249 9 M HA 0.182 4.662 4.480 0.000 0.000 0.318 9 M C -0.128 176.170 176.300 -0.003 0.000 0.930 9 M CA 0.233 55.530 55.300 -0.005 0.000 1.080 9 M CB 0.930 33.528 32.600 -0.004 0.000 1.797 9 M HN 0.243 nan 8.290 nan 0.000 0.619 10 R N 0.345 120.844 120.500 -0.002 0.000 2.664 10 R HA 0.651 4.991 4.340 0.000 0.000 0.286 10 R C 0.669 176.971 176.300 0.002 0.000 0.967 10 R CA -0.396 55.704 56.100 0.000 0.000 0.933 10 R CB 0.837 31.138 30.300 0.001 0.000 1.146 10 R HN 0.221 nan 8.270 nan 0.000 0.468 11 G N 1.857 110.659 108.800 0.004 0.000 2.305 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 11 G C 0.535 175.440 174.900 0.010 0.000 1.036 11 G CA 0.255 45.360 45.100 0.008 0.000 0.887 11 G HN 0.616 nan 8.290 nan 0.000 0.505 12 L N -1.379 119.848 121.223 0.006 0.000 2.141 12 L HA -0.009 4.331 4.340 0.000 0.000 0.209 12 L C 2.801 179.680 176.870 0.016 0.000 1.094 12 L CA 1.433 56.276 54.840 0.006 0.000 0.763 12 L CB -0.362 41.696 42.059 -0.001 0.000 0.908 12 L HN 0.428 nan 8.230 nan 0.000 0.437 13 L N -0.059 121.174 121.223 0.016 0.000 2.072 13 L HA -0.034 4.306 4.340 0.000 0.000 0.205 13 L C 2.634 179.525 176.870 0.035 0.000 1.079 13 L CA 1.746 56.599 54.840 0.021 0.000 0.752 13 L CB -0.481 41.585 42.059 0.012 0.000 0.906 13 L HN 0.102 nan 8.230 nan 0.000 0.436 14 A N -0.140 122.698 122.820 0.031 0.000 1.902 14 A HA -0.206 4.114 4.320 0.000 0.000 0.217 14 A C 2.499 180.118 177.584 0.057 0.000 1.181 14 A CA 1.604 53.664 52.037 0.038 0.000 0.623 14 A CB -0.711 18.304 19.000 0.026 0.000 0.818 14 A HN 0.467 nan 8.150 nan 0.000 0.443 15 R N 0.250 120.781 120.500 0.052 0.000 2.073 15 R HA -0.139 4.201 4.340 0.000 0.000 0.234 15 R C 2.281 178.649 176.300 0.113 0.000 1.134 15 R CA 1.962 58.101 56.100 0.064 0.000 0.952 15 R CB -0.647 29.672 30.300 0.032 0.000 0.850 15 R HN 0.573 nan 8.270 nan 0.000 0.433 16 R N 0.466 121.031 120.500 0.108 0.000 2.105 16 R HA -0.160 4.180 4.340 0.000 0.000 0.239 16 R C 2.447 178.918 176.300 0.286 0.000 1.135 16 R CA 1.587 57.802 56.100 0.191 0.000 0.967 16 R CB -0.387 29.986 30.300 0.121 0.000 0.861 16 R HN 0.269 nan 8.270 nan 0.000 0.442 17 L N 1.494 122.818 121.223 0.167 0.000 2.017 17 L HA -0.177 4.163 4.340 0.000 0.000 0.208 17 L C 2.590 179.557 176.870 0.161 0.000 1.073 17 L CA 1.891 56.818 54.840 0.144 0.000 0.745 17 L CB -0.683 41.422 42.059 0.077 0.000 0.894 17 L HN 0.134 nan 8.230 nan 0.000 0.432 18 R N -1.025 119.559 120.500 0.139 0.000 2.080 18 R HA -0.280 4.060 4.340 0.000 0.000 0.236 18 R C 2.434 178.809 176.300 0.125 0.000 1.137 18 R CA 2.307 58.471 56.100 0.106 0.000 0.943 18 R CB -1.027 29.328 30.300 0.092 0.000 0.846 18 R HN 0.421 nan 8.270 nan 0.000 0.431 19 F N 1.215 121.177 119.950 0.019 0.000 2.065 19 F HA -0.271 4.256 4.527 0.000 0.000 0.298 19 F C 2.009 177.748 175.800 -0.102 0.000 1.112 19 F CA 2.436 60.402 58.000 -0.057 0.000 1.212 19 F CB -0.274 38.668 39.000 -0.097 0.000 0.975 19 F HN 0.240 nan 8.300 nan 0.000 0.476 20 H N -0.876 118.261 119.070 0.112 0.000 2.470 20 H HA -0.031 4.525 4.556 0.000 0.000 0.289 20 H C 2.225 177.536 175.328 -0.029 0.000 1.033 20 H CA 1.226 57.280 56.048 0.011 0.000 1.331 20 H CB -0.051 29.775 29.762 0.106 0.000 1.414 20 H HN 0.191 nan 8.280 nan 0.000 0.545 21 I N 0.013 120.640 120.570 0.095 0.000 2.315 21 I HA -0.183 3.987 4.170 0.000 0.000 0.248 21 I C 2.079 178.217 176.117 0.034 0.000 1.117 21 I CA 0.852 62.187 61.300 0.058 0.000 1.404 21 I CB -0.630 37.392 38.000 0.038 0.000 1.071 21 I HN 0.145 nan 8.210 nan 0.000 0.419 22 V N 1.068 120.966 119.914 -0.026 0.000 2.343 22 V HA -0.186 3.934 4.120 0.000 0.000 0.247 22 V C 2.647 178.728 176.094 -0.021 0.000 1.051 22 V CA 1.904 64.192 62.300 -0.019 0.000 1.036 22 V CB -1.340 30.434 31.823 -0.082 0.000 0.654 22 V HN 0.488 nan 8.190 nan 0.000 0.451 23 G N -0.107 108.585 108.800 -0.181 0.000 2.514 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 23 G C 1.813 176.691 174.900 -0.037 0.000 1.198 23 G CA 1.226 46.221 45.100 -0.175 0.000 0.780 23 G HN 0.615 nan 8.290 nan 0.000 0.565 24 A N 0.277 123.106 122.820 0.016 0.000 1.948 24 A HA -0.055 4.265 4.320 0.000 0.000 0.220 24 A C 2.191 179.825 177.584 0.082 0.000 1.177 24 A CA 1.906 53.969 52.037 0.044 0.000 0.636 24 A CB -0.612 18.423 19.000 0.058 0.000 0.815 24 A HN 0.473 nan 8.150 nan 0.000 0.449 25 F N 0.148 120.077 119.950 -0.034 0.000 2.046 25 F HA -0.231 4.296 4.527 0.000 0.000 0.297 25 F C 2.248 178.039 175.800 -0.014 0.000 1.123 25 F CA 2.221 60.209 58.000 -0.021 0.000 1.199 25 F CB -0.326 38.657 39.000 -0.028 0.000 0.972 25 F HN 0.121 nan 8.300 nan 0.000 0.474 26 M N 0.202 119.749 119.600 -0.087 0.000 2.082 26 M HA -0.184 4.296 4.480 0.000 0.000 0.258 26 M C 2.297 178.506 176.300 -0.151 0.000 1.069 26 M CA 1.365 56.555 55.300 -0.183 0.000 1.102 26 M CB -1.698 30.857 32.600 -0.076 0.000 1.336 26 M HN 0.109 nan 8.290 nan 0.000 0.404 27 V N -0.441 119.426 119.914 -0.080 0.000 2.392 27 V HA -0.256 3.864 4.120 0.000 0.000 0.249 27 V C 2.507 178.599 176.094 -0.003 0.000 1.059 27 V CA 1.847 64.125 62.300 -0.038 0.000 1.051 27 V CB -0.862 30.942 31.823 -0.032 0.000 0.658 27 V HN 0.442 nan 8.190 nan 0.000 0.455 28 S N -0.151 115.522 115.700 -0.045 0.000 2.355 28 S HA -0.125 4.345 4.470 0.000 0.000 0.222 28 S C 1.866 176.477 174.600 0.019 0.000 1.031 28 S CA 1.314 59.519 58.200 0.009 0.000 0.993 28 S CB -0.323 62.864 63.200 -0.022 0.000 0.859 28 S HN 0.348 nan 8.310 nan 0.000 0.453 29 L N 1.636 122.754 121.223 -0.174 0.000 2.012 29 L HA -0.058 4.282 4.340 0.000 0.000 0.210 29 L C 2.636 179.475 176.870 -0.051 0.000 1.073 29 L CA 1.908 56.647 54.840 -0.167 0.000 0.748 29 L CB -1.594 40.261 42.059 -0.340 0.000 0.891 29 L HN 0.403 nan 8.230 nan 0.000 0.431 30 G N -1.733 107.047 108.800 -0.035 0.000 2.450 30 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 30 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 30 G C 1.634 176.607 174.900 0.123 0.000 1.130 30 G CA 0.958 46.072 45.100 0.023 0.000 0.760 30 G HN 0.421 nan 8.290 nan 0.000 0.557 31 F N 1.727 121.697 119.950 0.033 0.000 2.317 31 F HA 0.406 4.933 4.527 0.000 0.000 0.293 31 F C 2.686 178.618 175.800 0.219 0.000 1.085 31 F CA 0.888 58.969 58.000 0.135 0.000 1.390 31 F CB -0.142 38.898 39.000 0.067 0.000 1.077 31 F HN 0.205 nan 8.300 nan 0.000 0.517 32 A N 0.565 123.416 122.820 0.051 0.000 1.859 32 A HA -0.261 4.059 4.320 0.000 0.000 0.218 32 A C 2.188 179.755 177.584 -0.029 0.000 1.209 32 A CA 2.914 54.937 52.037 -0.024 0.000 0.639 32 A CB -1.604 17.414 19.000 0.030 0.000 0.835 32 A HN 0.452 nan 8.150 nan 0.000 0.450 33 T N -0.619 113.939 114.554 0.008 0.000 2.620 33 T HA -0.280 4.070 4.350 0.000 0.000 0.267 33 T C 1.594 176.325 174.700 0.051 0.000 1.044 33 T CA 2.046 64.157 62.100 0.018 0.000 1.161 33 T CB -0.589 68.278 68.868 -0.001 0.000 0.862 33 T HN 0.518 nan 8.240 nan 0.000 0.438 34 F N 0.591 120.490 119.950 -0.086 0.000 2.069 34 F HA -0.141 4.386 4.527 0.000 0.000 0.298 34 F C 2.239 178.030 175.800 -0.014 0.000 1.113 34 F CA 1.176 59.157 58.000 -0.032 0.000 1.214 34 F CB -0.711 38.252 39.000 -0.061 0.000 0.978 34 F HN 0.179 nan 8.300 nan 0.000 0.474 35 Y N 1.351 121.397 120.300 -0.423 0.000 2.114 35 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 35 Y C 2.068 177.780 175.900 -0.312 0.000 1.143 35 Y CA 2.050 59.850 58.100 -0.500 0.000 1.135 35 Y CB -0.462 37.682 38.460 -0.527 0.000 0.980 35 Y HN -0.021 nan 8.280 nan 0.000 0.499 36 K N -0.654 119.747 120.400 0.002 0.000 2.665 36 K HA -0.085 4.235 4.320 0.000 0.000 0.196 36 K C 0.590 177.181 176.600 -0.015 0.000 1.021 36 K CA 0.838 57.127 56.287 0.003 0.000 1.066 36 K CB -0.320 32.209 32.500 0.048 0.000 0.849 36 K HN 0.455 nan 8.250 nan 0.000 0.500 37 F N -1.556 118.232 119.950 -0.270 0.000 2.455 37 F HA 0.277 4.804 4.527 0.000 0.000 0.278 37 F C 1.624 177.222 175.800 -0.337 0.000 0.887 37 F CA 0.076 57.930 58.000 -0.243 0.000 1.104 37 F CB 0.012 38.904 39.000 -0.180 0.000 0.949 37 F HN -0.141 nan 8.300 nan 0.000 0.750 38 A N -0.052 122.364 122.820 -0.673 0.000 2.178 38 A HA 0.365 4.685 4.320 0.000 0.000 0.211 38 A C 1.396 178.572 177.584 -0.680 0.000 1.157 38 A CA 1.583 53.112 52.037 -0.847 0.000 0.780 38 A CB -0.406 17.958 19.000 -1.060 0.000 0.828 38 A HN 0.291 nan 8.150 nan 0.000 0.476 39 V N -2.127 117.371 119.914 -0.692 0.000 3.278 39 V HA 0.181 4.301 4.120 0.000 0.000 0.215 39 V C 2.613 178.456 176.094 -0.418 0.000 1.287 39 V CA 0.762 62.682 62.300 -0.633 0.000 1.302 39 V CB -0.694 30.474 31.823 -1.092 0.000 1.228 39 V HN 0.383 nan 8.190 nan 0.000 0.523 40 A N 0.181 122.778 122.820 -0.372 0.000 1.835 40 A HA -0.174 4.146 4.320 0.000 0.000 0.215 40 A C 2.028 179.531 177.584 -0.136 0.000 1.199 40 A CA 1.892 53.831 52.037 -0.164 0.000 0.615 40 A CB -0.575 18.396 19.000 -0.048 0.000 0.838 40 A HN 0.487 nan 8.150 nan 0.000 0.444 41 E N -0.155 119.958 120.200 -0.144 0.000 2.085 41 E HA -0.201 4.149 4.350 0.000 0.000 0.194 41 E C 1.994 178.506 176.600 -0.146 0.000 0.994 41 E CA 1.249 57.579 56.400 -0.116 0.000 0.801 41 E CB -0.368 29.276 29.700 -0.093 0.000 0.743 41 E HN 0.633 nan 8.360 nan 0.000 0.453 42 K N 0.830 121.085 120.400 -0.241 0.000 2.074 42 K HA -0.228 4.092 4.320 0.000 0.000 0.209 42 K C 2.270 178.801 176.600 -0.114 0.000 1.048 42 K CA 1.640 57.792 56.287 -0.223 0.000 0.926 42 K CB -0.044 32.273 32.500 -0.305 0.000 0.713 42 K HN -0.100 nan 8.250 nan 0.000 0.444 43 R N 1.014 121.457 120.500 -0.096 0.000 2.066 43 R HA -0.076 4.264 4.340 0.000 0.000 0.232 43 R C 2.053 178.405 176.300 0.086 0.000 1.131 43 R CA 1.691 57.795 56.100 0.007 0.000 0.955 43 R CB 0.054 30.331 30.300 -0.037 0.000 0.851 43 R HN 0.120 nan 8.270 nan 0.000 0.432 44 K N 0.184 120.593 120.400 0.016 0.000 2.097 44 K HA -0.165 4.155 4.320 0.000 0.000 0.206 44 K C 2.076 178.729 176.600 0.089 0.000 1.049 44 K CA 1.463 57.777 56.287 0.045 0.000 0.933 44 K CB -0.109 32.394 32.500 0.005 0.000 0.717 44 K HN 0.152 nan 8.250 nan 0.000 0.442 45 K N 0.990 121.415 120.400 0.040 0.000 2.103 45 K HA -0.044 4.276 4.320 0.000 0.000 0.204 45 K C 2.145 178.777 176.600 0.053 0.000 1.052 45 K CA 0.909 57.216 56.287 0.034 0.000 0.945 45 K CB -0.014 32.478 32.500 -0.013 0.000 0.722 45 K HN 0.101 nan 8.250 nan 0.000 0.443 46 A N 0.214 123.062 122.820 0.046 0.000 1.933 46 A HA -0.154 4.166 4.320 0.000 0.000 0.218 46 A C 1.804 179.369 177.584 -0.031 0.000 1.175 46 A CA 1.174 53.207 52.037 -0.006 0.000 0.628 46 A CB -0.662 18.304 19.000 -0.057 0.000 0.814 46 A HN 0.377 nan 8.150 nan 0.000 0.444 47 Y N -0.320 119.989 120.300 0.014 0.000 2.184 47 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 47 Y C 2.945 178.966 175.900 0.201 0.000 1.129 47 Y CA 0.957 59.108 58.100 0.086 0.000 1.144 47 Y CB -0.577 37.938 38.460 0.092 0.000 0.995 47 Y HN 0.306 nan 8.280 nan 0.000 0.513 48 A N 0.035 123.021 122.820 0.277 0.000 1.908 48 A HA -0.209 4.111 4.320 0.000 0.000 0.218 48 A C 1.803 179.485 177.584 0.164 0.000 1.181 48 A CA 2.222 54.385 52.037 0.209 0.000 0.627 48 A CB -0.703 18.376 19.000 0.132 0.000 0.818 48 A HN 0.374 nan 8.150 nan 0.000 0.445 49 D N -1.497 118.971 120.400 0.113 0.000 2.149 49 D HA -0.058 4.582 4.640 0.000 0.000 0.201 49 D C 1.605 177.938 176.300 0.055 0.000 0.972 49 D CA 0.934 54.973 54.000 0.064 0.000 0.835 49 D CB -0.385 40.433 40.800 0.031 0.000 0.966 49 D HN 0.493 nan 8.370 nan 0.000 0.476 50 F N 0.102 119.967 119.950 -0.142 0.000 2.102 50 F HA -0.203 4.324 4.527 0.000 0.000 0.298 50 F C 1.732 177.398 175.800 -0.223 0.000 1.105 50 F CA 1.394 59.224 58.000 -0.282 0.000 1.239 50 F CB -0.240 38.424 39.000 -0.560 0.000 0.991 50 F HN -0.037 nan 8.300 nan 0.000 0.474 51 Y N -0.254 120.146 120.300 0.167 0.000 2.529 51 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 51 Y C 2.344 178.300 175.900 0.094 0.000 1.177 51 Y CA 0.239 58.414 58.100 0.126 0.000 1.305 51 Y CB -0.320 38.251 38.460 0.184 0.000 1.047 51 Y HN 0.024 nan 8.280 nan 0.000 0.522 52 R N 1.046 121.649 120.500 0.172 0.000 2.070 52 R HA -0.124 4.216 4.340 0.000 0.000 0.232 52 R C 0.536 176.888 176.300 0.086 0.000 1.138 52 R CA 1.913 58.082 56.100 0.115 0.000 0.936 52 R CB -0.034 30.305 30.300 0.066 0.000 0.839 52 R HN 0.171 nan 8.270 nan 0.000 0.429 53 N N -0.128 118.598 118.700 0.043 0.000 2.401 53 N HA -0.025 4.715 4.740 0.000 0.000 0.264 53 N C -1.361 174.154 175.510 0.008 0.000 1.238 53 N CA -0.208 52.852 53.050 0.017 0.000 0.889 53 N CB 0.666 39.145 38.487 -0.013 0.000 1.196 53 N HN 0.200 nan 8.380 nan 0.000 0.511 54 Y N 1.957 122.200 120.300 -0.095 0.000 2.402 54 Y HA 0.133 4.684 4.550 0.000 0.000 0.333 54 Y C -0.088 175.788 175.900 -0.040 0.000 1.076 54 Y CA -0.465 57.541 58.100 -0.157 0.000 1.299 54 Y CB 0.512 38.879 38.460 -0.155 0.000 1.197 54 Y HN -0.051 nan 8.280 nan 0.000 0.517 55 D N 3.942 124.012 120.400 -0.550 0.000 2.454 55 D HA 0.122 4.762 4.640 0.000 0.000 0.225 55 D C 0.609 176.462 176.300 -0.746 0.000 1.081 55 D CA -0.008 53.703 54.000 -0.482 0.000 0.864 55 D CB 0.992 41.652 40.800 -0.233 0.000 1.040 55 D HN 0.667 nan 8.370 nan 0.000 0.517 56 S N 3.436 118.725 115.700 -0.685 0.000 2.428 56 S HA -0.129 4.341 4.470 0.000 0.000 0.230 56 S C 1.794 176.343 174.600 -0.085 0.000 1.014 56 S CA 0.224 58.157 58.200 -0.445 0.000 0.957 56 S CB -0.037 63.116 63.200 -0.080 0.000 0.784 56 S HN 0.414 nan 8.310 nan 0.000 0.499 57 M N 1.788 121.352 119.600 -0.060 0.000 2.200 57 M HA 0.146 4.626 4.480 0.000 0.000 0.265 57 M C 2.219 178.589 176.300 0.117 0.000 1.066 57 M CA 1.286 56.631 55.300 0.075 0.000 1.127 57 M CB -0.962 31.656 32.600 0.031 0.000 1.379 57 M HN 0.458 nan 8.290 nan 0.000 0.420 58 K N 0.121 120.515 120.400 -0.009 0.000 2.025 58 K HA -0.210 4.110 4.320 0.000 0.000 0.207 58 K C 1.682 178.289 176.600 0.012 0.000 1.049 58 K CA 1.812 58.091 56.287 -0.013 0.000 0.933 58 K CB -0.144 32.316 32.500 -0.067 0.000 0.714 58 K HN 0.091 nan 8.250 nan 0.000 0.438 59 D N 0.262 120.660 120.400 -0.003 0.000 2.116 59 D HA -0.236 4.404 4.640 0.000 0.000 0.193 59 D C 1.793 178.203 176.300 0.183 0.000 0.998 59 D CA 1.338 55.401 54.000 0.104 0.000 0.836 59 D CB -0.301 40.621 40.800 0.203 0.000 0.951 59 D HN 0.313 nan 8.370 nan 0.000 0.449 60 F N 0.971 120.987 119.950 0.109 0.000 2.095 60 F HA -0.194 4.333 4.527 0.000 0.000 0.298 60 F C 2.266 178.189 175.800 0.206 0.000 1.104 60 F CA 1.711 59.826 58.000 0.192 0.000 1.232 60 F CB -0.230 38.832 39.000 0.102 0.000 0.987 60 F HN -0.113 nan 8.300 nan 0.000 0.475 61 E N 0.748 120.819 120.200 -0.215 0.000 2.085 61 E HA -0.234 4.116 4.350 0.000 0.000 0.194 61 E C 2.054 178.529 176.600 -0.208 0.000 0.994 61 E CA 1.980 58.214 56.400 -0.277 0.000 0.801 61 E CB -0.297 29.382 29.700 -0.035 0.000 0.743 61 E HN 0.613 nan 8.360 nan 0.000 0.453 62 E N -0.693 119.442 120.200 -0.108 0.000 2.077 62 E HA -0.185 4.165 4.350 0.000 0.000 0.193 62 E C 2.139 178.666 176.600 -0.122 0.000 0.989 62 E CA 1.264 57.613 56.400 -0.084 0.000 0.800 62 E CB -0.127 29.551 29.700 -0.038 0.000 0.746 62 E HN 0.300 nan 8.360 nan 0.000 0.452 63 M N 0.024 119.545 119.600 -0.131 0.000 2.067 63 M HA -0.179 4.301 4.480 0.000 0.000 0.260 63 M C 2.515 178.632 176.300 -0.304 0.000 1.069 63 M CA 1.376 56.540 55.300 -0.226 0.000 1.117 63 M CB -0.232 32.258 32.600 -0.182 0.000 1.334 63 M HN -0.002 nan 8.290 nan 0.000 0.407 64 R N 0.909 121.269 120.500 -0.233 0.000 2.113 64 R HA -0.213 4.127 4.340 0.000 0.000 0.244 64 R C 1.902 178.135 176.300 -0.112 0.000 1.142 64 R CA 1.972 57.996 56.100 -0.128 0.000 0.953 64 R CB -0.143 29.876 30.300 -0.469 0.000 0.860 64 R HN 0.291 nan 8.270 nan 0.000 0.438 65 K N -0.595 119.724 120.400 -0.135 0.000 2.283 65 K HA -0.056 4.264 4.320 0.000 0.000 0.202 65 K C 1.736 178.287 176.600 -0.082 0.000 1.048 65 K CA 1.089 57.324 56.287 -0.087 0.000 0.948 65 K CB 0.071 32.526 32.500 -0.076 0.000 0.742 65 K HN 0.264 nan 8.250 nan 0.000 0.458 66 A N 0.269 123.021 122.820 -0.113 0.000 2.208 66 A HA 0.184 4.504 4.320 0.000 0.000 0.209 66 A C 1.337 178.854 177.584 -0.112 0.000 1.161 66 A CA 0.748 52.721 52.037 -0.108 0.000 0.782 66 A CB -0.199 18.725 19.000 -0.126 0.000 0.816 66 A HN 0.360 nan 8.150 nan 0.000 0.477 67 G N 0.012 108.742 108.800 -0.117 0.000 2.149 67 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 67 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 67 G C 0.692 175.519 174.900 -0.120 0.000 1.018 67 G CA 0.508 45.560 45.100 -0.080 0.000 0.728 67 G HN 1.215 nan 8.290 nan 0.000 0.508 68 I N -3.537 116.861 120.570 -0.287 0.000 3.059 68 I HA 0.467 4.637 4.170 0.000 0.000 0.270 68 I C 1.156 177.122 176.117 -0.253 0.000 1.238 68 I CA 0.003 61.096 61.300 -0.345 0.000 1.478 68 I CB -0.038 37.646 38.000 -0.526 0.000 1.097 68 I HN 0.110 nan 8.210 nan 0.000 0.455 69 F N 1.293 121.255 119.950 0.020 0.000 2.379 69 F HA 0.361 4.888 4.527 0.000 0.000 0.332 69 F C 1.520 177.347 175.800 0.044 0.000 1.096 69 F CA -0.572 57.459 58.000 0.051 0.000 1.105 69 F CB 1.178 40.231 39.000 0.088 0.000 1.189 69 F HN -0.135 nan 8.300 nan 0.000 0.515 70 Q N 0.471 120.445 119.800 0.289 0.000 2.259 70 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 70 Q C 1.953 178.031 176.000 0.129 0.000 0.938 70 Q CA 1.116 57.014 55.803 0.159 0.000 0.872 70 Q CB 0.201 29.008 28.738 0.116 0.000 0.971 70 Q HN 0.771 nan 8.270 nan 0.000 0.494 71 S N -0.547 115.227 115.700 0.123 0.000 2.528 71 S HA 0.294 4.764 4.470 0.000 0.000 0.219 71 S C 0.643 175.280 174.600 0.062 0.000 0.985 71 S CA 0.012 58.245 58.200 0.056 0.000 0.914 71 S CB 0.593 63.792 63.200 -0.001 0.000 0.776 71 S HN 0.190 nan 8.310 nan 0.000 0.526 72 A N 1.612 124.507 122.820 0.126 0.000 2.457 72 A HA 0.696 5.016 4.320 0.000 0.000 0.283 72 A C -0.279 177.421 177.584 0.193 0.000 1.166 72 A CA -0.848 51.284 52.037 0.159 0.000 0.740 72 A CB 1.010 20.138 19.000 0.212 0.000 1.181 72 A HN 0.094 nan 8.150 nan 0.000 0.446 73 K N 0.000 120.474 120.400 0.124 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.343 56.287 0.093 0.000 0.000 73 K CB 0.000 32.539 32.500 0.065 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000