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 2epi_1_D DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGEL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.304 176.300 0.007 0.000 1.140 4 M CA 0.000 55.307 55.300 0.012 0.000 0.988 4 M CB 0.000 32.607 32.600 0.012 0.000 1.302 5 R N 3.729 124.232 120.500 0.006 0.000 2.396 5 R HA 0.463 5.508 4.340 1.176 0.000 0.292 5 R C -0.875 175.422 176.300 -0.005 0.000 1.240 5 R CA -0.486 55.613 56.100 -0.001 0.000 1.270 5 R CB 0.772 31.070 30.300 -0.002 0.000 1.108 5 R HN 0.810 nan 8.270 nan 0.000 0.573 6 K N 3.140 123.537 120.400 -0.006 0.000 2.350 6 K HA 0.204 5.230 4.320 1.176 0.000 0.279 6 K C -0.445 176.143 176.600 -0.020 0.000 1.027 6 K CA -0.293 55.988 56.287 -0.011 0.000 0.969 6 K CB 0.844 33.340 32.500 -0.007 0.000 0.954 6 K HN 0.371 nan 8.250 nan 0.000 0.474 7 V N 0.243 120.140 119.914 -0.028 0.000 3.206 7 V HA 0.594 5.419 4.120 1.176 0.000 0.305 7 V C -1.188 174.878 176.094 -0.048 0.000 1.257 7 V CA -1.086 61.190 62.300 -0.039 0.000 1.057 7 V CB 1.914 33.708 31.823 -0.048 0.000 1.075 7 V HN 0.414 nan 8.190 nan 0.000 0.443 8 V N 1.384 121.266 119.914 -0.054 0.000 2.513 8 V HA 0.986 5.811 4.120 1.176 0.000 0.299 8 V C 0.458 176.503 176.094 -0.082 0.000 1.035 8 V CA 0.398 62.661 62.300 -0.062 0.000 0.889 8 V CB 1.113 32.907 31.823 -0.050 0.000 0.988 8 V HN 1.610 nan 8.190 nan 0.000 0.440 9 A N 3.655 126.413 122.820 -0.105 0.000 2.566 9 A HA 0.907 5.932 4.320 1.176 0.000 0.292 9 A C -1.021 176.478 177.584 -0.142 0.000 1.112 9 A CA -0.651 51.307 52.037 -0.133 0.000 0.707 9 A CB 2.063 20.962 19.000 -0.169 0.000 1.302 9 A HN 0.795 nan 8.150 nan 0.000 0.409 10 E N 0.218 120.331 120.200 -0.144 0.000 2.272 10 E HA 0.646 5.701 4.350 1.176 0.000 0.269 10 E C -1.871 174.651 176.600 -0.131 0.000 0.877 10 E CA -0.502 55.824 56.400 -0.124 0.000 0.755 10 E CB 2.121 31.775 29.700 -0.078 0.000 1.192 10 E HN 0.486 nan 8.360 nan 0.000 0.422 11 V N 2.411 122.262 119.914 -0.106 0.000 2.876 11 V HA 0.600 5.426 4.120 1.176 0.000 0.312 11 V C -0.929 175.232 176.094 0.111 0.000 1.085 11 V CA -0.665 61.634 62.300 -0.001 0.000 0.945 11 V CB 2.122 33.945 31.823 -0.001 0.000 1.017 11 V HN 0.781 nan 8.190 nan 0.000 0.428 12 S N 3.961 119.776 115.700 0.191 0.000 2.575 12 S HA 0.745 5.921 4.470 1.176 0.000 0.278 12 S C -1.398 173.341 174.600 0.231 0.000 1.139 12 S CA -0.707 57.605 58.200 0.186 0.000 0.954 12 S CB 1.727 64.996 63.200 0.116 0.000 1.054 12 S HN 0.418 nan 8.310 nan 0.000 0.483 13 I N 4.151 124.847 120.570 0.210 0.000 2.382 13 I HA 0.428 5.304 4.170 1.176 0.000 0.285 13 I C -0.892 175.289 176.117 0.107 0.000 1.007 13 I CA -0.900 60.499 61.300 0.165 0.000 1.142 13 I CB 1.210 39.290 38.000 0.133 0.000 1.289 13 I HN 0.681 nan 8.210 nan 0.000 0.453 14 I N 8.704 129.323 120.570 0.083 0.000 2.382 14 I HA 0.355 5.231 4.170 1.176 0.000 0.285 14 I C -2.317 173.792 176.117 -0.012 0.000 1.007 14 I CA -2.277 59.049 61.300 0.044 0.000 1.142 14 I CB 1.815 39.844 38.000 0.050 0.000 1.289 14 I HN 0.193 nan 8.210 nan 0.000 0.453 15 P HA 0.418 nan 4.420 nan 0.000 0.285 15 P C -0.973 176.251 177.300 -0.127 0.000 1.259 15 P CA -0.528 62.459 63.100 -0.188 0.000 0.794 15 P CB 1.888 33.314 31.700 -0.458 0.000 0.940 16 L N 1.963 123.119 121.223 -0.111 0.000 2.334 16 L HA 0.629 5.675 4.340 1.176 0.000 0.270 16 L C 1.590 178.414 176.870 -0.076 0.000 1.018 16 L CA 0.499 55.300 54.840 -0.066 0.000 0.811 16 L CB 0.635 42.671 42.059 -0.038 0.000 1.271 16 L HN 0.776 nan 8.230 nan 0.000 0.443 17 G N 0.350 109.123 108.800 -0.045 0.000 2.176 17 G HA2 -0.239 4.427 3.960 1.176 0.000 0.253 17 G HA3 -0.239 4.427 3.960 1.176 0.000 0.253 17 G C 0.908 175.792 174.900 -0.027 0.000 0.979 17 G CA 0.093 45.172 45.100 -0.035 0.000 0.641 17 G HN 0.450 nan 8.290 nan 0.000 0.530 18 K N 0.525 120.909 120.400 -0.026 0.000 2.358 18 K HA 0.477 5.502 4.320 1.176 0.000 0.200 18 K C 1.366 177.993 176.600 0.045 0.000 1.030 18 K CA 0.883 57.181 56.287 0.019 0.000 1.097 18 K CB 0.620 33.144 32.500 0.039 0.000 0.862 18 K HN 1.681 nan 8.250 nan 0.000 0.534 19 G N 0.692 109.507 108.800 0.026 0.000 2.660 19 G HA2 -0.228 4.438 3.960 1.176 0.000 0.247 19 G HA3 -0.228 4.438 3.960 1.176 0.000 0.247 19 G C 0.638 175.561 174.900 0.038 0.000 1.328 19 G CA -0.237 44.882 45.100 0.030 0.000 0.884 19 G HN 0.122 nan 8.290 nan 0.000 0.531 20 A N -0.694 122.147 122.820 0.035 0.000 2.014 20 A HA 0.465 5.491 4.320 1.176 0.000 0.218 20 A C 1.685 179.298 177.584 0.048 0.000 1.163 20 A CA 2.168 54.227 52.037 0.037 0.000 0.652 20 A CB -0.218 18.799 19.000 0.027 0.000 0.808 20 A HN 1.675 nan 8.150 nan 0.000 0.449 21 S N 0.432 116.164 115.700 0.053 0.000 2.409 21 S HA 0.371 5.546 4.470 1.176 0.000 0.308 21 S C 0.400 175.057 174.600 0.095 0.000 1.080 21 S CA 0.137 58.370 58.200 0.055 0.000 1.081 21 S CB 0.892 64.112 63.200 0.033 0.000 1.009 21 S HN 0.766 nan 8.310 nan 0.000 0.502 22 V N 0.646 120.630 119.914 0.116 0.000 3.078 22 V HA 0.178 5.003 4.120 1.176 0.000 0.344 22 V C 1.516 177.695 176.094 0.142 0.000 1.409 22 V CA 0.095 62.535 62.300 0.234 0.000 1.146 22 V CB -0.331 31.652 31.823 0.267 0.000 1.126 22 V HN 0.731 nan 8.190 nan 0.000 0.513 23 S N 2.365 118.089 115.700 0.040 0.000 2.387 23 S HA -0.308 4.867 4.470 1.176 0.000 0.230 23 S C 1.878 176.447 174.600 -0.052 0.000 1.035 23 S CA 1.953 60.157 58.200 0.007 0.000 1.014 23 S CB -0.644 62.553 63.200 -0.006 0.000 0.836 23 S HN 0.914 nan 8.310 nan 0.000 0.466 24 K N 0.076 120.372 120.400 -0.173 0.000 2.147 24 K HA -0.125 4.901 4.320 1.176 0.000 0.205 24 K C 1.673 178.106 176.600 -0.278 0.000 1.049 24 K CA 1.445 57.568 56.287 -0.273 0.000 0.936 24 K CB -0.622 31.632 32.500 -0.411 0.000 0.722 24 K HN 0.464 nan 8.250 nan 0.000 0.446 25 Y N 1.466 121.753 120.300 -0.022 0.000 2.243 25 Y HA -0.068 5.198 4.550 1.194 0.000 0.293 25 Y C 2.472 178.353 175.900 -0.033 0.000 1.124 25 Y CA 0.442 58.522 58.100 -0.033 0.000 1.159 25 Y CB -0.428 38.015 38.460 -0.028 0.000 1.008 25 Y HN -0.178 nan 8.280 nan 0.000 0.527 26 V N 0.362 120.354 119.914 0.130 0.000 2.407 26 V HA -0.289 4.537 4.120 1.176 0.000 0.248 26 V C 2.362 178.478 176.094 0.037 0.000 1.055 26 V CA 2.053 64.406 62.300 0.088 0.000 1.049 26 V CB -0.523 31.353 31.823 0.089 0.000 0.662 26 V HN 0.311 nan 8.190 nan 0.000 0.455 27 K N 0.261 120.665 120.400 0.006 0.000 2.097 27 K HA -0.203 4.822 4.320 1.176 0.000 0.205 27 K C 2.305 178.877 176.600 -0.046 0.000 1.050 27 K CA 1.474 57.752 56.287 -0.015 0.000 0.938 27 K CB -0.116 32.365 32.500 -0.031 0.000 0.718 27 K HN 0.348 nan 8.250 nan 0.000 0.442 28 K N 0.065 120.432 120.400 -0.054 0.000 2.057 28 K HA -0.132 4.893 4.320 1.176 0.000 0.207 28 K C 1.918 178.435 176.600 -0.138 0.000 1.049 28 K CA 1.259 57.503 56.287 -0.071 0.000 0.931 28 K CB -0.117 32.362 32.500 -0.035 0.000 0.714 28 K HN 0.210 nan 8.250 nan 0.000 0.440 29 A N 1.145 123.863 122.820 -0.170 0.000 1.898 29 A HA -0.109 4.917 4.320 1.176 0.000 0.216 29 A C 2.033 179.157 177.584 -0.767 0.000 1.181 29 A CA 1.259 53.046 52.037 -0.416 0.000 0.620 29 A CB -0.488 18.355 19.000 -0.261 0.000 0.819 29 A HN 0.311 nan 8.150 nan 0.000 0.442 30 I N -0.175 120.200 120.570 -0.325 0.000 2.286 30 I HA -0.222 4.653 4.170 1.176 0.000 0.248 30 I C 2.324 178.386 176.117 -0.092 0.000 1.115 30 I CA 1.165 62.412 61.300 -0.089 0.000 1.392 30 I CB -0.331 37.730 38.000 0.102 0.000 1.065 30 I HN 0.288 nan 8.210 nan 0.000 0.418 31 E N 0.497 120.633 120.200 -0.107 0.000 2.110 31 E HA -0.154 4.902 4.350 1.176 0.000 0.193 31 E C 2.442 179.016 176.600 -0.043 0.000 0.988 31 E CA 1.093 57.466 56.400 -0.046 0.000 0.804 31 E CB -0.335 29.338 29.700 -0.046 0.000 0.745 31 E HN 0.355 nan 8.360 nan 0.000 0.458 32 V N 1.041 120.859 119.914 -0.159 0.000 2.358 32 V HA -0.230 4.596 4.120 1.176 0.000 0.246 32 V C 2.109 178.292 176.094 0.147 0.000 1.047 32 V CA 1.522 63.788 62.300 -0.057 0.000 1.035 32 V CB -0.648 31.070 31.823 -0.175 0.000 0.658 32 V HN 0.087 nan 8.190 nan 0.000 0.452 33 F N 0.949 120.987 119.950 0.145 0.000 2.126 33 F HA -0.139 5.088 4.527 1.167 0.000 0.299 33 F C 2.281 178.195 175.800 0.190 0.000 1.096 33 F CA 1.115 59.193 58.000 0.130 0.000 1.255 33 F CB -1.050 37.989 39.000 0.066 0.000 0.997 33 F HN 0.114 nan 8.300 nan 0.000 0.479 34 K N 0.306 120.891 120.400 0.307 0.000 2.360 34 K HA -0.135 4.891 4.320 1.176 0.000 0.201 34 K C 1.767 178.469 176.600 0.169 0.000 1.046 34 K CA 0.840 57.248 56.287 0.202 0.000 0.945 34 K CB -0.196 32.382 32.500 0.128 0.000 0.750 34 K HN 0.294 nan 8.250 nan 0.000 0.464 35 K N -0.137 120.378 120.400 0.193 0.000 2.296 35 K HA -0.034 4.992 4.320 1.176 0.000 0.200 35 K C 0.243 176.841 176.600 -0.003 0.000 1.048 35 K CA 0.706 57.029 56.287 0.060 0.000 0.966 35 K CB 0.104 32.592 32.500 -0.020 0.000 0.754 35 K HN 0.047 nan 8.250 nan 0.000 0.466 36 Y N 0.733 121.083 120.300 0.083 0.000 2.392 36 Y HA 0.058 5.315 4.550 1.178 0.000 0.323 36 Y C 0.523 176.460 175.900 0.062 0.000 1.291 36 Y CA -1.407 56.738 58.100 0.075 0.000 1.345 36 Y CB 0.434 38.953 38.460 0.099 0.000 1.320 36 Y HN -0.133 nan 8.280 nan 0.000 0.518 37 D N 1.558 122.084 120.400 0.209 0.000 2.688 37 D HA 0.269 5.615 4.640 1.176 0.000 0.228 37 D C -1.364 175.006 176.300 0.116 0.000 1.116 37 D CA 0.394 54.468 54.000 0.123 0.000 1.023 37 D CB -1.011 39.841 40.800 0.086 0.000 1.100 37 D HN 0.367 nan 8.370 nan 0.000 0.487 38 L N 0.923 122.219 121.223 0.122 0.000 2.371 38 L HA 0.487 5.533 4.340 1.176 0.000 0.262 38 L C 0.291 177.198 176.870 0.061 0.000 1.006 38 L CA -1.204 53.683 54.840 0.078 0.000 0.818 38 L CB 2.134 44.236 42.059 0.071 0.000 1.354 38 L HN -0.205 nan 8.230 nan 0.000 0.415 39 K N 1.356 121.774 120.400 0.031 0.000 2.234 39 K HA 0.532 5.558 4.320 1.176 0.000 0.282 39 K C -1.130 175.479 176.600 0.016 0.000 1.039 39 K CA -0.507 55.795 56.287 0.025 0.000 0.928 39 K CB 1.800 34.307 32.500 0.011 0.000 1.039 39 K HN 0.231 nan 8.250 nan 0.000 0.470 40 V N 3.796 123.730 119.914 0.034 0.000 2.378 40 V HA 0.178 5.004 4.120 1.176 0.000 0.288 40 V C -0.501 175.612 176.094 0.032 0.000 1.016 40 V CA -0.756 61.565 62.300 0.035 0.000 0.840 40 V CB 1.451 33.334 31.823 0.100 0.000 0.994 40 V HN 0.669 nan 8.190 nan 0.000 0.431 41 E N 2.788 122.994 120.200 0.009 0.000 2.207 41 E HA 0.355 5.411 4.350 1.176 0.000 0.250 41 E C -0.374 176.236 176.600 0.018 0.000 0.890 41 E CA -0.334 56.074 56.400 0.014 0.000 0.749 41 E CB 1.909 31.609 29.700 0.000 0.000 1.193 41 E HN 0.581 nan 8.360 nan 0.000 0.423 42 T N 3.116 117.694 114.554 0.041 0.000 2.817 42 T HA 0.294 5.350 4.350 1.176 0.000 0.293 42 T C 0.469 175.191 174.700 0.037 0.000 0.964 42 T CA -0.516 61.615 62.100 0.051 0.000 1.085 42 T CB 0.390 69.305 68.868 0.079 0.000 0.921 42 T HN 0.454 nan 8.240 nan 0.000 0.502 43 N N 1.063 119.783 118.700 0.034 0.000 2.815 43 N HA 0.627 6.073 4.740 1.176 0.000 0.315 43 N C 0.987 176.517 175.510 0.033 0.000 1.320 43 N CA -0.822 52.243 53.050 0.026 0.000 0.846 43 N CB 0.469 38.966 38.487 0.016 0.000 1.344 43 N HN 0.371 nan 8.380 nan 0.000 0.593 44 A N -0.980 121.857 122.820 0.027 0.000 2.168 44 A HA 0.066 5.092 4.320 1.176 0.000 0.215 44 A C 1.070 178.674 177.584 0.033 0.000 1.152 44 A CA 0.917 52.972 52.037 0.029 0.000 0.716 44 A CB -0.557 18.456 19.000 0.022 0.000 0.794 44 A HN 0.612 nan 8.150 nan 0.000 0.465 45 M N -1.527 118.092 119.600 0.032 0.000 2.300 45 M HA 0.284 5.470 4.480 1.176 0.000 0.313 45 M C 0.652 176.977 176.300 0.042 0.000 0.988 45 M CA 0.836 56.156 55.300 0.034 0.000 1.012 45 M CB 0.179 32.793 32.600 0.023 0.000 1.586 45 M HN 0.407 nan 8.290 nan 0.000 0.562 46 G N -0.091 108.738 108.800 0.048 0.000 2.327 46 G HA2 0.294 4.960 3.960 1.176 0.000 0.291 46 G HA3 0.294 4.960 3.960 1.176 0.000 0.291 46 G C -1.568 173.363 174.900 0.052 0.000 1.290 46 G CA -0.571 44.565 45.100 0.059 0.000 0.857 46 G HN -0.050 nan 8.290 nan 0.000 0.520 47 T N 0.202 114.775 114.554 0.032 0.000 2.841 47 T HA 0.589 5.645 4.350 1.176 0.000 0.285 47 T C -0.276 174.361 174.700 -0.104 0.000 0.991 47 T CA -0.331 61.764 62.100 -0.009 0.000 0.966 47 T CB 1.778 70.672 68.868 0.043 0.000 0.962 47 T HN 0.613 nan 8.240 nan 0.000 0.438 48 V N 5.066 124.933 119.914 -0.079 0.000 2.509 48 V HA 0.526 5.352 4.120 1.176 0.000 0.284 48 V C -0.172 175.846 176.094 -0.128 0.000 1.047 48 V CA -0.533 61.708 62.300 -0.098 0.000 0.952 48 V CB 1.038 32.827 31.823 -0.056 0.000 0.988 48 V HN 0.671 nan 8.190 nan 0.000 0.469 49 L N 4.084 125.214 121.223 -0.155 0.000 2.370 49 L HA 0.698 5.744 4.340 1.176 0.000 0.266 49 L C -0.386 176.426 176.870 -0.097 0.000 1.002 49 L CA -0.484 54.265 54.840 -0.151 0.000 0.818 49 L CB 2.250 44.161 42.059 -0.246 0.000 1.325 49 L HN 0.632 nan 8.230 nan 0.000 0.418 50 E N 1.242 121.405 120.200 -0.061 0.000 2.260 50 E HA 0.692 5.747 4.350 1.176 0.000 0.266 50 E C -0.861 175.726 176.600 -0.021 0.000 0.887 50 E CA -0.341 56.035 56.400 -0.040 0.000 0.777 50 E CB 2.291 31.976 29.700 -0.025 0.000 1.205 50 E HN 0.792 nan 8.360 nan 0.000 0.414 51 G N 3.346 112.134 108.800 -0.021 0.000 2.323 51 G HA2 0.018 4.684 3.960 1.176 0.000 0.291 51 G HA3 0.018 4.684 3.960 1.176 0.000 0.291 51 G C -1.429 173.468 174.900 -0.004 0.000 1.278 51 G CA -0.731 44.369 45.100 -0.001 0.000 0.860 51 G HN 0.580 nan 8.290 nan 0.000 0.504 52 D N -0.359 120.049 120.400 0.013 0.000 2.458 52 D HA 0.250 5.596 4.640 1.176 0.000 0.243 52 D C 1.747 178.046 176.300 -0.001 0.000 1.146 52 D CA -0.350 53.657 54.000 0.013 0.000 0.877 52 D CB 1.107 41.927 40.800 0.033 0.000 1.176 52 D HN 0.390 nan 8.370 nan 0.000 0.461 53 L N 3.947 125.164 121.223 -0.010 0.000 2.013 53 L HA -0.172 4.874 4.340 1.176 0.000 0.212 53 L C 1.293 178.156 176.870 -0.013 0.000 1.073 53 L CA 1.985 56.811 54.840 -0.023 0.000 0.753 53 L CB -0.738 41.307 42.059 -0.024 0.000 0.890 53 L HN 0.542 nan 8.230 nan 0.000 0.432 54 D N -0.663 119.743 120.400 0.009 0.000 2.117 54 D HA -0.151 5.195 4.640 1.176 0.000 0.197 54 D C 2.142 178.466 176.300 0.040 0.000 0.987 54 D CA 1.077 55.093 54.000 0.027 0.000 0.829 54 D CB -0.048 40.776 40.800 0.040 0.000 0.961 54 D HN 0.379 nan 8.370 nan 0.000 0.460 55 E N 0.324 120.555 120.200 0.052 0.000 2.077 55 E HA -0.105 4.951 4.350 1.176 0.000 0.193 55 E C 2.449 179.003 176.600 -0.076 0.000 0.989 55 E CA 0.346 56.794 56.400 0.081 0.000 0.800 55 E CB -0.249 29.536 29.700 0.142 0.000 0.746 55 E HN 0.414 nan 8.360 nan 0.000 0.452 56 I N 0.694 121.224 120.570 -0.066 0.000 2.226 56 I HA -0.256 4.620 4.170 1.176 0.000 0.245 56 I C 2.408 178.488 176.117 -0.061 0.000 1.100 56 I CA 0.762 61.997 61.300 -0.108 0.000 1.374 56 I CB -0.224 37.714 38.000 -0.103 0.000 1.057 56 I HN 0.049 nan 8.210 nan 0.000 0.413 57 L N 0.447 121.657 121.223 -0.021 0.000 2.046 57 L HA -0.216 4.830 4.340 1.176 0.000 0.208 57 L C 2.543 179.467 176.870 0.091 0.000 1.077 57 L CA 1.528 56.398 54.840 0.050 0.000 0.747 57 L CB -0.499 41.580 42.059 0.034 0.000 0.896 57 L HN 0.174 nan 8.230 nan 0.000 0.432 58 K N 0.008 120.423 120.400 0.026 0.000 2.057 58 K HA -0.109 4.916 4.320 1.176 0.000 0.206 58 K C 2.263 178.818 176.600 -0.076 0.000 1.050 58 K CA 1.312 57.628 56.287 0.049 0.000 0.935 58 K CB -0.310 32.293 32.500 0.172 0.000 0.715 58 K HN 0.257 nan 8.250 nan 0.000 0.439 59 A N 1.273 123.819 122.820 -0.456 0.000 1.902 59 A HA -0.187 4.838 4.320 1.176 0.000 0.217 59 A C 2.026 179.656 177.584 0.076 0.000 1.181 59 A CA 1.260 52.966 52.037 -0.551 0.000 0.623 59 A CB -0.708 17.886 19.000 -0.676 0.000 0.818 59 A HN 0.358 nan 8.150 nan 0.000 0.443 60 F N 0.810 120.763 119.950 0.005 0.000 2.075 60 F HA -0.162 5.104 4.527 1.231 0.000 0.297 60 F C 2.193 178.063 175.800 0.116 0.000 1.113 60 F CA 2.286 60.356 58.000 0.116 0.000 1.218 60 F CB -0.294 38.717 39.000 0.020 0.000 0.984 60 F HN 0.223 nan 8.300 nan 0.000 0.472 61 K N 0.300 120.711 120.400 0.019 0.000 2.063 61 K HA -0.266 4.759 4.320 1.176 0.000 0.208 61 K C 2.259 178.841 176.600 -0.030 0.000 1.048 61 K CA 1.902 58.150 56.287 -0.066 0.000 0.928 61 K CB -0.428 32.104 32.500 0.054 0.000 0.713 61 K HN 0.495 nan 8.250 nan 0.000 0.442 62 E N -0.264 119.951 120.200 0.025 0.000 2.072 62 E HA -0.180 4.876 4.350 1.176 0.000 0.191 62 E C 1.810 178.393 176.600 -0.028 0.000 0.985 62 E CA 0.968 57.391 56.400 0.039 0.000 0.801 62 E CB -0.101 29.687 29.700 0.146 0.000 0.750 62 E HN 0.437 nan 8.360 nan 0.000 0.452 63 A N 0.488 123.274 122.820 -0.055 0.000 1.877 63 A HA -0.252 4.774 4.320 1.176 0.000 0.216 63 A C 1.976 179.486 177.584 -0.124 0.000 1.186 63 A CA 2.032 53.981 52.037 -0.148 0.000 0.620 63 A CB -1.013 17.877 19.000 -0.184 0.000 0.822 63 A HN 0.514 nan 8.150 nan 0.000 0.443 64 H N 0.313 119.220 119.070 -0.270 0.000 2.319 64 H HA -0.088 4.429 4.556 -0.065 0.000 0.299 64 H C 2.194 177.416 175.328 -0.176 0.000 1.092 64 H CA 2.252 58.128 56.048 -0.288 0.000 1.302 64 H CB -0.223 29.231 29.762 -0.513 0.000 1.373 64 H HN 0.384 nan 8.280 nan 0.000 0.497 65 S N -0.753 114.815 115.700 -0.220 0.000 2.383 65 S HA -0.142 5.034 4.470 1.176 0.000 0.227 65 S C 2.094 176.593 174.600 -0.168 0.000 1.026 65 S CA 1.437 59.512 58.200 -0.209 0.000 0.981 65 S CB -0.297 62.863 63.200 -0.067 0.000 0.818 65 S HN 0.593 nan 8.310 nan 0.000 0.472 66 T N 1.930 116.412 114.554 -0.120 0.000 2.867 66 T HA -0.013 5.043 4.350 1.176 0.000 0.268 66 T C 1.880 176.533 174.700 -0.077 0.000 1.057 66 T CA 0.930 62.982 62.100 -0.081 0.000 1.136 66 T CB -0.271 68.559 68.868 -0.063 0.000 0.874 66 T HN 0.195 nan 8.240 nan 0.000 0.466 67 V N 1.257 121.100 119.914 -0.117 0.000 2.407 67 V HA -0.010 4.816 4.120 1.176 0.000 0.245 67 V C 2.309 178.295 176.094 -0.181 0.000 1.041 67 V CA 0.888 63.132 62.300 -0.094 0.000 1.040 67 V CB -0.540 31.216 31.823 -0.113 0.000 0.671 67 V HN 0.319 nan 8.190 nan 0.000 0.455 68 L N 1.373 122.433 121.223 -0.271 0.000 2.187 68 L HA -0.167 4.879 4.340 1.176 0.000 0.213 68 L C 2.073 178.846 176.870 -0.160 0.000 1.100 68 L CA 2.151 56.830 54.840 -0.268 0.000 0.765 68 L CB -1.109 40.724 42.059 -0.376 0.000 0.904 68 L HN 0.469 nan 8.230 nan 0.000 0.437 69 N N -0.634 117.994 118.700 -0.119 0.000 2.223 69 N HA -0.191 5.254 4.740 1.176 0.000 0.185 69 N C 1.201 176.687 175.510 -0.040 0.000 1.016 69 N CA 1.748 54.759 53.050 -0.066 0.000 0.863 69 N CB -0.078 38.382 38.487 -0.045 0.000 0.983 69 N HN 0.421 nan 8.380 nan 0.000 0.429 70 D N -0.694 119.690 120.400 -0.027 0.000 2.360 70 D HA 0.072 5.418 4.640 1.176 0.000 0.210 70 D C 0.438 176.717 176.300 -0.034 0.000 1.047 70 D CA 0.261 54.278 54.000 0.028 0.000 0.854 70 D CB 0.581 41.499 40.800 0.196 0.000 0.936 70 D HN 0.265 nan 8.370 nan 0.000 0.514 71 V N -2.264 117.570 119.914 -0.133 0.000 3.156 71 V HA 0.449 5.275 4.120 1.176 0.000 0.311 71 V C 0.136 176.154 176.094 -0.127 0.000 1.208 71 V CA -0.746 61.450 62.300 -0.173 0.000 1.063 71 V CB 2.330 33.948 31.823 -0.341 0.000 1.098 71 V HN -0.376 nan 8.190 nan 0.000 0.452 72 D N 0.086 120.422 120.400 -0.107 0.000 2.305 72 D HA 0.200 5.546 4.640 1.176 0.000 0.206 72 D C 0.709 176.964 176.300 -0.075 0.000 0.974 72 D CA 0.947 54.902 54.000 -0.075 0.000 0.871 72 D CB 0.462 41.231 40.800 -0.052 0.000 0.947 72 D HN 0.617 nan 8.370 nan 0.000 0.516 73 R N -0.055 120.388 120.500 -0.095 0.000 2.594 73 R HA 0.457 5.503 4.340 1.176 0.000 0.265 73 R C -2.167 174.082 176.300 -0.085 0.000 1.070 73 R CA -0.453 55.605 56.100 -0.069 0.000 0.909 73 R CB 1.749 32.026 30.300 -0.039 0.000 1.243 73 R HN -0.244 nan 8.270 nan 0.000 0.455 74 V N 3.479 123.369 119.914 -0.041 0.000 2.760 74 V HA 0.478 5.304 4.120 1.176 0.000 0.309 74 V C -0.857 175.306 176.094 0.115 0.000 1.077 74 V CA -0.847 61.446 62.300 -0.010 0.000 0.910 74 V CB 2.207 33.960 31.823 -0.117 0.000 1.008 74 V HN 0.512 nan 8.190 nan 0.000 0.424 75 V N 3.069 123.038 119.914 0.091 0.000 2.350 75 V HA 0.559 5.384 4.120 1.176 0.000 0.285 75 V C -0.022 176.149 176.094 0.128 0.000 1.014 75 V CA -0.095 62.263 62.300 0.097 0.000 0.831 75 V CB 1.714 33.573 31.823 0.059 0.000 1.000 75 V HN 0.933 nan 8.190 nan 0.000 0.433 76 S N 3.020 118.806 115.700 0.142 0.000 2.503 76 S HA 0.712 5.887 4.470 1.176 0.000 0.301 76 S C -0.311 174.481 174.600 0.320 0.000 1.087 76 S CA -0.600 57.732 58.200 0.221 0.000 1.042 76 S CB 1.904 65.159 63.200 0.091 0.000 1.043 76 S HN 0.686 nan 8.310 nan 0.000 0.489 77 S N 1.944 117.844 115.700 0.333 0.000 2.500 77 S HA 0.706 5.881 4.470 1.176 0.000 0.301 77 S C -1.345 173.242 174.600 -0.022 0.000 1.092 77 S CA -0.618 57.668 58.200 0.144 0.000 1.030 77 S CB 1.383 64.623 63.200 0.067 0.000 1.031 77 S HN 0.554 nan 8.310 nan 0.000 0.483 78 L N 3.090 124.105 121.223 -0.347 0.000 2.406 78 L HA 0.642 5.688 4.340 1.176 0.000 0.272 78 L C -0.935 175.738 176.870 -0.328 0.000 0.980 78 L CA -0.243 54.251 54.840 -0.577 0.000 0.831 78 L CB 1.405 42.697 42.059 -1.278 0.000 1.253 78 L HN 0.648 nan 8.230 nan 0.000 0.406 79 K N 5.759 126.019 120.400 -0.233 0.000 2.376 79 K HA 0.667 5.693 4.320 1.176 0.000 0.257 79 K C -1.568 174.941 176.600 -0.153 0.000 0.939 79 K CA -0.551 55.641 56.287 -0.159 0.000 0.809 79 K CB 1.313 33.749 32.500 -0.107 0.000 1.121 79 K HN 0.726 nan 8.250 nan 0.000 0.425 80 I N 2.504 122.995 120.570 -0.131 0.000 2.474 80 I HA 0.235 5.111 4.170 1.176 0.000 0.294 80 I C -0.856 175.212 176.117 -0.081 0.000 1.005 80 I CA -0.755 60.478 61.300 -0.112 0.000 1.113 80 I CB 1.934 39.867 38.000 -0.112 0.000 1.289 80 I HN 0.596 nan 8.210 nan 0.000 0.436 81 D N 6.203 126.561 120.400 -0.069 0.000 2.469 81 D HA 0.251 5.597 4.640 1.176 0.000 0.251 81 D C -1.095 175.178 176.300 -0.046 0.000 1.173 81 D CA -0.203 53.765 54.000 -0.053 0.000 0.882 81 D CB 1.381 42.152 40.800 -0.048 0.000 1.129 81 D HN 0.593 nan 8.370 nan 0.000 0.549 82 E N 3.484 123.660 120.200 -0.040 0.000 2.234 82 E HA 0.511 5.567 4.350 1.176 0.000 0.266 82 E C -0.839 175.745 176.600 -0.026 0.000 0.877 82 E CA -0.849 55.532 56.400 -0.033 0.000 0.758 82 E CB 1.615 31.294 29.700 -0.034 0.000 1.170 82 E HN 0.451 nan 8.360 nan 0.000 0.415 83 R N 2.728 123.215 120.500 -0.022 0.000 2.744 83 R HA 0.417 5.462 4.340 1.176 0.000 0.279 83 R C -0.172 176.119 176.300 -0.015 0.000 0.977 83 R CA -0.895 55.194 56.100 -0.018 0.000 0.906 83 R CB 1.324 31.614 30.300 -0.017 0.000 1.197 83 R HN 0.513 nan 8.270 nan 0.000 0.463 84 K N 0.330 120.722 120.400 -0.013 0.000 2.373 84 K HA 0.065 5.091 4.320 1.176 0.000 0.202 84 K C -0.181 176.414 176.600 -0.009 0.000 1.025 84 K CA 0.079 56.360 56.287 -0.011 0.000 1.115 84 K CB 0.447 32.941 32.500 -0.010 0.000 0.858 84 K HN 0.719 nan 8.250 nan 0.000 0.525 85 D N 1.016 121.411 120.400 -0.009 0.000 2.392 85 D HA 0.055 5.401 4.640 1.176 0.000 0.206 85 D C 0.077 176.372 176.300 -0.008 0.000 1.046 85 D CA 0.107 54.102 54.000 -0.008 0.000 0.865 85 D CB 0.434 41.230 40.800 -0.008 0.000 0.969 85 D HN 0.062 nan 8.370 nan 0.000 0.509 86 K N 0.163 120.557 120.400 -0.009 0.000 2.480 86 K HA 0.249 5.275 4.320 1.176 0.000 0.258 86 K C -0.714 175.881 176.600 -0.009 0.000 0.990 86 K CA -0.820 55.462 56.287 -0.008 0.000 0.857 86 K CB 2.587 35.082 32.500 -0.009 0.000 1.384 86 K HN -0.119 nan 8.250 nan 0.000 0.446 87 E N 1.480 121.675 120.200 -0.008 0.000 2.414 87 E HA -0.052 5.004 4.350 1.176 0.000 0.263 87 E C -0.605 175.988 176.600 -0.011 0.000 1.000 87 E CA 0.018 56.413 56.400 -0.008 0.000 0.914 87 E CB 0.424 30.120 29.700 -0.006 0.000 0.948 87 E HN 0.303 nan 8.360 nan 0.000 0.444 88 N N 4.220 122.913 118.700 -0.012 0.000 3.034 88 N HA 0.070 5.516 4.740 1.176 0.000 0.265 88 N C -0.881 174.620 175.510 -0.017 0.000 1.166 88 N CA 0.066 53.106 53.050 -0.017 0.000 1.081 88 N CB 0.773 39.249 38.487 -0.019 0.000 1.378 88 N HN 0.463 nan 8.380 nan 0.000 0.520 89 T N -3.023 111.522 114.554 -0.015 0.000 2.906 89 T HA 0.501 5.557 4.350 1.176 0.000 0.295 89 T C 1.502 176.192 174.700 -0.016 0.000 1.075 89 T CA -0.756 61.335 62.100 -0.014 0.000 1.005 89 T CB 1.244 70.107 68.868 -0.009 0.000 1.136 89 T HN 0.020 nan 8.240 nan 0.000 0.498 90 I N 0.516 121.077 120.570 -0.016 0.000 2.252 90 I HA -0.072 4.803 4.170 1.176 0.000 0.245 90 I C 2.799 178.909 176.117 -0.011 0.000 1.102 90 I CA 1.394 62.684 61.300 -0.016 0.000 1.385 90 I CB -0.259 37.732 38.000 -0.016 0.000 1.064 90 I HN 0.906 nan 8.210 nan 0.000 0.414 91 E N 1.525 121.720 120.200 -0.008 0.000 2.038 91 E HA -0.305 4.751 4.350 1.176 0.000 0.195 91 E C 2.429 179.026 176.600 -0.006 0.000 1.000 91 E CA 1.460 57.857 56.400 -0.005 0.000 0.803 91 E CB -0.082 29.616 29.700 -0.003 0.000 0.750 91 E HN 0.269 nan 8.360 nan 0.000 0.448 92 R N 0.653 121.149 120.500 -0.007 0.000 2.083 92 R HA -0.181 4.865 4.340 1.176 0.000 0.237 92 R C 2.424 178.719 176.300 -0.009 0.000 1.137 92 R CA 1.883 57.979 56.100 -0.007 0.000 0.951 92 R CB -0.104 30.191 30.300 -0.008 0.000 0.851 92 R HN 0.045 nan 8.270 nan 0.000 0.434 93 K N 0.232 120.625 120.400 -0.011 0.000 2.032 93 K HA -0.140 4.886 4.320 1.176 0.000 0.209 93 K C 2.157 178.751 176.600 -0.011 0.000 1.048 93 K CA 1.590 57.870 56.287 -0.013 0.000 0.927 93 K CB -0.088 32.402 32.500 -0.016 0.000 0.712 93 K HN 0.201 nan 8.250 nan 0.000 0.441 94 L N 0.432 121.649 121.223 -0.009 0.000 2.056 94 L HA -0.178 4.867 4.340 1.176 0.000 0.207 94 L C 2.538 179.405 176.870 -0.006 0.000 1.078 94 L CA 1.238 56.073 54.840 -0.007 0.000 0.749 94 L CB -0.336 41.719 42.059 -0.006 0.000 0.901 94 L HN 0.162 nan 8.230 nan 0.000 0.433 95 K N 0.283 120.679 120.400 -0.005 0.000 2.097 95 K HA -0.175 4.851 4.320 1.176 0.000 0.206 95 K C 2.103 178.700 176.600 -0.005 0.000 1.049 95 K CA 1.281 57.565 56.287 -0.004 0.000 0.933 95 K CB -0.095 32.403 32.500 -0.004 0.000 0.717 95 K HN 0.279 nan 8.250 nan 0.000 0.442 96 A N 1.258 124.075 122.820 -0.006 0.000 2.076 96 A HA -0.111 4.915 4.320 1.176 0.000 0.220 96 A C 1.803 179.384 177.584 -0.006 0.000 1.160 96 A CA 1.514 53.548 52.037 -0.006 0.000 0.653 96 A CB -0.642 18.353 19.000 -0.007 0.000 0.801 96 A HN 0.566 nan 8.150 nan 0.000 0.455 97 I N -5.559 115.007 120.570 -0.006 0.000 3.974 97 I HA 0.525 5.401 4.170 1.176 0.000 0.334 97 I C 0.985 177.099 176.117 -0.004 0.000 1.437 97 I CA 0.319 61.615 61.300 -0.005 0.000 1.113 97 I CB -0.123 37.873 38.000 -0.006 0.000 1.063 97 I HN 0.268 nan 8.210 nan 0.000 0.400 98 G N 2.088 110.886 108.800 -0.004 0.000 2.198 98 G HA2 -0.232 4.433 3.960 1.176 0.000 0.260 98 G HA3 -0.232 4.433 3.960 1.176 0.000 0.260 98 G C 0.289 175.187 174.900 -0.002 0.000 1.025 98 G CA 0.365 45.463 45.100 -0.003 0.000 0.769 98 G HN 0.536 nan 8.290 nan 0.000 0.507 99 E N -0.919 119.279 120.200 -0.003 0.000 2.496 99 E HA 0.512 5.567 4.350 1.176 0.000 0.200 99 E C 0.782 177.381 176.600 -0.002 0.000 1.016 99 E CA 0.261 56.660 56.400 -0.002 0.000 0.962 99 E CB 0.477 30.175 29.700 -0.003 0.000 1.071 99 E HN 0.797 nan 8.360 nan 0.000 0.457 100 L N 0.000 121.222 121.223 -0.002 0.000 2.949 100 L HA 0.000 5.046 4.340 1.176 0.000 0.249 100 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 100 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502