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 1twb_1_B DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEC VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGVMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.580 174.600 -0.033 0.000 1.055 5 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 5 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 6 S N 0.969 116.658 115.700 -0.019 0.000 2.580 6 S HA 0.577 5.048 4.470 0.001 0.000 0.266 6 S C -2.548 172.044 174.600 -0.013 0.000 1.354 6 S CA -0.575 57.622 58.200 -0.004 0.000 1.008 6 S CB -0.986 62.250 63.200 0.059 0.000 0.898 6 S HN 0.672 nan 8.310 nan 0.000 0.555 7 P HA 0.301 nan 4.420 nan 0.000 0.271 7 P C -0.023 177.352 177.300 0.125 0.000 1.218 7 P CA -0.545 62.544 63.100 -0.019 0.000 0.780 7 P CB 0.451 32.062 31.700 -0.150 0.000 0.901 8 K N 1.480 121.948 120.400 0.114 0.000 2.361 8 K HA -0.004 4.317 4.320 0.001 0.000 0.196 8 K C 1.934 178.675 176.600 0.235 0.000 1.039 8 K CA 0.194 56.580 56.287 0.165 0.000 1.001 8 K CB 0.041 32.591 32.500 0.083 0.000 0.795 8 K HN 0.324 nan 8.250 nan 0.000 0.495 9 R N 1.817 122.413 120.500 0.159 0.000 2.136 9 R HA -0.161 4.179 4.340 0.001 0.000 0.242 9 R C -0.845 175.348 176.300 -0.178 0.000 1.131 9 R CA 2.161 58.228 56.100 -0.056 0.000 0.937 9 R CB -1.053 29.186 30.300 -0.102 0.000 0.863 9 R HN 0.091 nan 8.270 nan 0.000 0.435 10 P HA -0.179 nan 4.420 nan 0.000 0.218 10 P C 0.748 177.935 177.300 -0.188 0.000 1.148 10 P CA 1.591 64.554 63.100 -0.229 0.000 0.822 10 P CB -0.208 31.318 31.700 -0.291 0.000 0.784 11 Y N -0.090 120.196 120.300 -0.023 0.000 2.263 11 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 11 Y C 2.762 178.712 175.900 0.083 0.000 1.130 11 Y CA 0.857 58.970 58.100 0.022 0.000 1.179 11 Y CB -1.284 37.190 38.460 0.024 0.000 0.998 11 Y HN -0.196 nan 8.280 nan 0.000 0.532 12 L N -1.048 120.345 121.223 0.283 0.000 2.109 12 L HA -0.168 4.172 4.340 0.001 0.000 0.207 12 L C 2.325 179.484 176.870 0.481 0.000 1.086 12 L CA 0.585 55.651 54.840 0.377 0.000 0.760 12 L CB -0.566 41.755 42.059 0.437 0.000 0.910 12 L HN 0.260 nan 8.230 nan 0.000 0.437 13 L N 0.294 121.696 121.223 0.298 0.000 2.012 13 L HA -0.207 4.133 4.340 0.001 0.000 0.210 13 L C 2.722 179.778 176.870 0.310 0.000 1.073 13 L CA 1.797 56.838 54.840 0.334 0.000 0.748 13 L CB -0.560 41.477 42.059 -0.037 0.000 0.891 13 L HN 0.093 nan 8.230 nan 0.000 0.431 14 R N -0.578 120.019 120.500 0.161 0.000 2.096 14 R HA -0.100 4.240 4.340 0.001 0.000 0.235 14 R C 2.224 178.669 176.300 0.242 0.000 1.127 14 R CA 1.223 57.412 56.100 0.149 0.000 0.968 14 R CB -0.634 29.684 30.300 0.030 0.000 0.861 14 R HN 0.561 nan 8.270 nan 0.000 0.440 15 A N 0.326 123.283 122.820 0.228 0.000 1.877 15 A HA -0.174 4.146 4.320 0.001 0.000 0.216 15 A C 1.828 179.516 177.584 0.174 0.000 1.186 15 A CA 1.147 53.280 52.037 0.159 0.000 0.620 15 A CB -0.674 18.372 19.000 0.078 0.000 0.822 15 A HN 0.304 nan 8.150 nan 0.000 0.443 16 Y N -2.248 118.206 120.300 0.257 0.000 2.242 16 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 16 Y C 2.297 178.410 175.900 0.354 0.000 1.137 16 Y CA 1.739 60.014 58.100 0.291 0.000 1.181 16 Y CB -0.509 38.086 38.460 0.226 0.000 0.989 16 Y HN 0.516 nan 8.280 nan 0.000 0.527 17 Y N 1.221 121.724 120.300 0.338 0.000 2.114 17 Y HA -0.295 4.255 4.550 0.001 0.000 0.284 17 Y C 2.037 178.042 175.900 0.175 0.000 1.143 17 Y CA 2.022 60.254 58.100 0.220 0.000 1.135 17 Y CB -0.410 38.131 38.460 0.136 0.000 0.980 17 Y HN 0.075 nan 8.280 nan 0.000 0.499 18 D N -0.770 119.812 120.400 0.304 0.000 2.144 18 D HA -0.231 4.409 4.640 0.001 0.000 0.199 18 D C 1.772 178.117 176.300 0.075 0.000 0.984 18 D CA 1.454 55.548 54.000 0.157 0.000 0.834 18 D CB -0.944 39.968 40.800 0.185 0.000 0.955 18 D HN 0.621 nan 8.370 nan 0.000 0.465 19 W N 1.587 122.882 121.300 -0.009 0.000 2.358 19 W HA -0.101 4.560 4.660 0.000 0.000 0.303 19 W C 1.994 178.512 176.519 -0.003 0.000 1.208 19 W CA 1.014 58.344 57.345 -0.025 0.000 1.274 19 W CB -0.416 29.012 29.460 -0.053 0.000 1.138 19 W HN -0.101 nan 8.180 nan 0.000 0.515 20 L N -0.364 120.893 121.223 0.056 0.000 1.994 20 L HA -0.269 4.071 4.340 0.001 0.000 0.208 20 L C 2.397 179.085 176.870 -0.304 0.000 1.071 20 L CA 1.567 56.353 54.840 -0.090 0.000 0.745 20 L CB -1.429 40.689 42.059 0.099 0.000 0.892 20 L HN -0.158 nan 8.230 nan 0.000 0.431 21 V N -0.150 119.563 119.914 -0.335 0.000 2.287 21 V HA -0.322 3.798 4.120 0.001 0.000 0.248 21 V C 2.057 177.957 176.094 -0.322 0.000 1.053 21 V CA 2.043 64.142 62.300 -0.335 0.000 1.027 21 V CB -0.613 30.995 31.823 -0.359 0.000 0.646 21 V HN 0.461 nan 8.190 nan 0.000 0.447 22 D N 0.063 120.278 120.400 -0.309 0.000 2.265 22 D HA -0.115 4.525 4.640 0.001 0.000 0.208 22 D C 1.573 177.611 176.300 -0.437 0.000 0.977 22 D CA 0.940 54.761 54.000 -0.298 0.000 0.871 22 D CB -0.374 40.295 40.800 -0.218 0.000 0.925 22 D HN 0.444 nan 8.370 nan 0.000 0.485 23 N N 0.210 118.502 118.700 -0.680 0.000 2.295 23 N HA 0.013 4.753 4.740 0.001 0.000 0.221 23 N C -0.365 174.484 175.510 -1.101 0.000 1.129 23 N CA 0.056 52.546 53.050 -0.934 0.000 0.836 23 N CB 0.609 38.296 38.487 -1.333 0.000 1.040 23 N HN -0.174 nan 8.380 nan 0.000 0.494 24 S N -0.009 115.288 115.700 -0.672 0.000 3.635 24 S HA -0.180 4.290 4.470 0.001 0.000 0.328 24 S C -0.046 174.295 174.600 -0.432 0.000 1.135 24 S CA 0.663 58.569 58.200 -0.490 0.000 0.942 24 S CB -1.902 61.052 63.200 -0.410 0.000 0.930 24 S HN 0.388 nan 8.310 nan 0.000 0.512 25 F N 0.476 120.277 119.950 -0.250 0.000 2.483 25 F HA 0.446 4.973 4.527 0.001 0.000 0.329 25 F C 1.016 176.692 175.800 -0.207 0.000 1.064 25 F CA -1.117 56.753 58.000 -0.217 0.000 0.986 25 F CB 1.320 40.182 39.000 -0.229 0.000 1.218 25 F HN -0.135 nan 8.300 nan 0.000 0.484 26 T N 3.298 117.867 114.554 0.024 0.000 2.738 26 T HA 0.250 4.600 4.350 0.001 0.000 0.298 26 T C -2.651 171.992 174.700 -0.094 0.000 0.962 26 T CA -1.553 60.509 62.100 -0.063 0.000 0.972 26 T CB 0.761 69.573 68.868 -0.094 0.000 0.928 26 T HN 0.108 nan 8.240 nan 0.000 0.474 27 P HA 0.194 nan 4.420 nan 0.000 0.270 27 P C -1.037 176.340 177.300 0.127 0.000 1.242 27 P CA -0.326 62.763 63.100 -0.019 0.000 0.768 27 P CB 0.087 31.729 31.700 -0.096 0.000 0.820 28 Y N 3.115 123.215 120.300 -0.334 0.000 2.341 28 Y HA 0.493 5.043 4.550 0.001 0.000 0.337 28 Y C 0.077 175.740 175.900 -0.395 0.000 1.014 28 Y CA -1.366 56.469 58.100 -0.442 0.000 1.111 28 Y CB 1.540 39.519 38.460 -0.802 0.000 1.194 28 Y HN 0.209 nan 8.280 nan 0.000 0.462 29 L N 4.300 125.471 121.223 -0.086 0.000 2.313 29 L HA 0.701 5.041 4.340 0.001 0.000 0.283 29 L C -1.269 175.626 176.870 0.043 0.000 1.013 29 L CA -0.583 54.262 54.840 0.008 0.000 0.816 29 L CB 1.334 43.422 42.059 0.049 0.000 1.236 29 L HN 0.340 nan 8.230 nan 0.000 0.419 30 V N 5.893 125.876 119.914 0.115 0.000 2.439 30 V HA 0.572 4.693 4.120 0.001 0.000 0.282 30 V C -0.237 175.913 176.094 0.093 0.000 1.039 30 V CA -0.469 61.908 62.300 0.129 0.000 0.913 30 V CB 1.577 33.505 31.823 0.175 0.000 0.983 30 V HN 0.576 nan 8.190 nan 0.000 0.460 31 V N 3.107 123.062 119.914 0.069 0.000 2.735 31 V HA 0.384 4.505 4.120 0.001 0.000 0.310 31 V C -0.542 175.578 176.094 0.042 0.000 1.061 31 V CA -0.799 61.526 62.300 0.042 0.000 0.913 31 V CB 2.320 34.167 31.823 0.041 0.000 1.005 31 V HN 0.914 nan 8.190 nan 0.000 0.428 32 D N 3.083 123.499 120.400 0.028 0.000 2.374 32 D HA 0.344 4.984 4.640 0.001 0.000 0.240 32 D C 1.017 177.371 176.300 0.090 0.000 1.229 32 D CA 0.230 54.268 54.000 0.064 0.000 0.895 32 D CB 1.566 42.417 40.800 0.085 0.000 1.046 32 D HN 0.642 nan 8.370 nan 0.000 0.498 33 A N 3.022 125.885 122.820 0.072 0.000 2.131 33 A HA -0.152 4.169 4.320 0.001 0.000 0.220 33 A C 1.959 179.589 177.584 0.076 0.000 1.158 33 A CA 1.875 53.951 52.037 0.065 0.000 0.665 33 A CB -0.612 18.414 19.000 0.044 0.000 0.795 33 A HN 0.641 nan 8.150 nan 0.000 0.460 34 T N -4.803 109.805 114.554 0.090 0.000 3.100 34 T HA 0.093 4.444 4.350 0.001 0.000 0.253 34 T C 0.535 175.291 174.700 0.094 0.000 1.118 34 T CA -0.140 62.005 62.100 0.075 0.000 1.058 34 T CB -0.480 68.422 68.868 0.057 0.000 0.953 34 T HN 0.296 nan 8.240 nan 0.000 0.515 35 Y N 1.922 122.231 120.300 0.015 0.000 2.526 35 Y HA 0.377 4.927 4.550 0.000 0.000 0.330 35 Y C 0.457 176.370 175.900 0.022 0.000 1.156 35 Y CA -1.694 56.416 58.100 0.017 0.000 1.419 35 Y CB 0.309 38.773 38.460 0.006 0.000 1.250 35 Y HN 0.150 nan 8.280 nan 0.000 0.540 36 L N 6.037 127.125 121.223 -0.224 0.000 2.540 36 L HA 0.202 4.542 4.340 0.001 0.000 0.276 36 L C 1.127 178.054 176.870 0.095 0.000 1.212 36 L CA 1.709 56.496 54.840 -0.089 0.000 0.893 36 L CB 0.170 42.120 42.059 -0.181 0.000 1.138 36 L HN 0.959 nan 8.230 nan 0.000 0.491 37 G N 2.763 111.625 108.800 0.103 0.000 2.217 37 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 37 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 37 G C 0.237 175.266 174.900 0.214 0.000 0.990 37 G CA -0.056 45.149 45.100 0.174 0.000 0.627 37 G HN 0.707 nan 8.290 nan 0.000 0.522 38 V N 1.424 121.440 119.914 0.169 0.000 2.540 38 V HA 0.277 4.398 4.120 0.001 0.000 0.297 38 V C 0.686 176.831 176.094 0.086 0.000 1.024 38 V CA 1.008 63.382 62.300 0.122 0.000 1.105 38 V CB 1.196 33.080 31.823 0.102 0.000 0.938 38 V HN 0.523 nan 8.190 nan 0.000 0.482 39 N N 4.491 123.239 118.700 0.081 0.000 2.623 39 N HA 0.592 5.332 4.740 0.001 0.000 0.256 39 N C -1.059 174.430 175.510 -0.036 0.000 1.045 39 N CA -0.473 52.590 53.050 0.023 0.000 0.863 39 N CB 1.353 39.861 38.487 0.034 0.000 1.182 39 N HN 0.574 nan 8.380 nan 0.000 0.523 40 V N 0.655 120.531 119.914 -0.064 0.000 3.114 40 V HA 0.708 4.829 4.120 0.001 0.000 0.308 40 V C -2.788 173.201 176.094 -0.175 0.000 1.168 40 V CA -2.197 60.032 62.300 -0.120 0.000 1.015 40 V CB 1.263 33.050 31.823 -0.059 0.000 1.050 40 V HN 0.321 nan 8.190 nan 0.000 0.433 41 P HA 0.167 nan 4.420 nan 0.000 0.264 41 P C 1.169 178.350 177.300 -0.197 0.000 1.193 41 P CA 0.395 63.288 63.100 -0.344 0.000 0.763 41 P CB 0.952 32.240 31.700 -0.687 0.000 0.810 42 V N 2.171 122.006 119.914 -0.132 0.000 2.469 42 V HA -0.251 3.870 4.120 0.001 0.000 0.251 42 V C 1.646 177.705 176.094 -0.059 0.000 1.064 42 V CA 1.904 64.159 62.300 -0.075 0.000 1.066 42 V CB -1.296 30.494 31.823 -0.055 0.000 0.667 42 V HN 0.594 nan 8.190 nan 0.000 0.461 43 E N -0.057 120.098 120.200 -0.075 0.000 2.463 43 E HA -0.175 4.176 4.350 0.001 0.000 0.201 43 E C 1.944 178.540 176.600 -0.006 0.000 1.045 43 E CA 1.509 57.889 56.400 -0.033 0.000 0.872 43 E CB -1.065 28.620 29.700 -0.025 0.000 0.797 43 E HN 0.713 nan 8.360 nan 0.000 0.538 44 C N 0.919 120.204 119.300 -0.025 0.000 2.512 44 C HA 0.153 4.614 4.460 0.001 0.000 0.276 44 C C 1.171 176.177 174.990 0.026 0.000 1.368 44 C CA -0.430 58.604 59.018 0.025 0.000 1.755 44 C CB -0.185 27.570 27.740 0.025 0.000 2.008 44 C HN 0.132 nan 8.230 nan 0.000 0.511 45 V N 2.494 122.413 119.914 0.008 0.000 2.572 45 V HA 0.192 4.313 4.120 0.001 0.000 0.291 45 V C -0.234 175.872 176.094 0.020 0.000 1.039 45 V CA 0.760 63.070 62.300 0.015 0.000 1.055 45 V CB 0.204 32.031 31.823 0.007 0.000 0.969 45 V HN 0.452 nan 8.190 nan 0.000 0.482 46 K N 3.460 123.876 120.400 0.026 0.000 2.652 46 K HA 0.339 4.660 4.320 0.001 0.000 0.249 46 K C -0.918 175.698 176.600 0.027 0.000 0.986 46 K CA -0.808 55.495 56.287 0.026 0.000 0.867 46 K CB 1.484 34.002 32.500 0.031 0.000 1.201 46 K HN 0.609 nan 8.250 nan 0.000 0.450 47 D N 1.941 122.354 120.400 0.022 0.000 2.708 47 D HA -0.187 4.454 4.640 0.001 0.000 0.236 47 D C 0.891 177.207 176.300 0.026 0.000 1.146 47 D CA 2.113 56.126 54.000 0.022 0.000 0.662 47 D CB -1.015 39.798 40.800 0.021 0.000 1.059 47 D HN 1.109 nan 8.370 nan 0.000 0.428 48 G N -0.788 108.029 108.800 0.028 0.000 2.184 48 G HA2 -0.340 3.620 3.960 0.001 0.000 0.264 48 G HA3 -0.340 3.620 3.960 0.001 0.000 0.264 48 G C 0.200 175.125 174.900 0.042 0.000 0.975 48 G CA 0.790 45.910 45.100 0.034 0.000 0.642 48 G HN 0.543 nan 8.290 nan 0.000 0.536 49 Q N -1.031 118.793 119.800 0.040 0.000 2.451 49 Q HA 0.786 5.126 4.340 0.001 0.000 0.281 49 Q C -0.639 175.389 176.000 0.047 0.000 1.099 49 Q CA -0.912 54.920 55.803 0.047 0.000 0.806 49 Q CB 2.352 31.119 28.738 0.049 0.000 1.419 49 Q HN 0.331 nan 8.270 nan 0.000 0.427 50 I N 0.712 121.314 120.570 0.053 0.000 2.608 50 I HA 0.495 4.665 4.170 0.001 0.000 0.295 50 I C -0.953 175.196 176.117 0.054 0.000 1.049 50 I CA -1.090 60.243 61.300 0.054 0.000 1.063 50 I CB 2.285 40.320 38.000 0.058 0.000 1.248 50 I HN 0.215 nan 8.210 nan 0.000 0.424 51 V N 6.627 126.560 119.914 0.031 0.000 2.444 51 V HA 0.507 4.627 4.120 0.001 0.000 0.294 51 V C -0.335 175.686 176.094 -0.122 0.000 1.022 51 V CA -0.445 61.838 62.300 -0.028 0.000 0.850 51 V CB 1.750 33.560 31.823 -0.021 0.000 0.992 51 V HN 0.449 nan 8.190 nan 0.000 0.426 52 L N 3.939 125.071 121.223 -0.151 0.000 2.362 52 L HA 0.558 4.899 4.340 0.001 0.000 0.271 52 L C 0.084 176.754 176.870 -0.333 0.000 1.002 52 L CA -0.464 54.288 54.840 -0.147 0.000 0.818 52 L CB 1.994 44.104 42.059 0.085 0.000 1.298 52 L HN 0.642 nan 8.230 nan 0.000 0.420 53 N N 2.712 121.215 118.700 -0.328 0.000 2.437 53 N HA 0.278 5.018 4.740 0.001 0.000 0.243 53 N C 0.229 175.645 175.510 -0.157 0.000 1.041 53 N CA -0.430 52.492 53.050 -0.212 0.000 0.940 53 N CB 0.669 39.086 38.487 -0.116 0.000 1.133 53 N HN 0.633 nan 8.380 nan 0.000 0.506 54 L N 2.533 123.702 121.223 -0.090 0.000 2.629 54 L HA 0.113 4.453 4.340 0.001 0.000 0.230 54 L C 0.899 177.803 176.870 0.057 0.000 1.151 54 L CA -0.359 54.400 54.840 -0.135 0.000 0.924 54 L CB -0.555 41.497 42.059 -0.012 0.000 1.137 54 L HN 0.536 nan 8.230 nan 0.000 0.457 55 S N -0.088 115.634 115.700 0.037 0.000 2.576 55 S HA 0.170 4.641 4.470 0.001 0.000 0.272 55 S C 1.450 176.074 174.600 0.040 0.000 1.352 55 S CA 0.020 58.244 58.200 0.040 0.000 1.021 55 S CB 1.621 64.825 63.200 0.006 0.000 0.887 55 S HN 0.232 nan 8.310 nan 0.000 0.542 56 A N 1.262 124.117 122.820 0.058 0.000 2.067 56 A HA 0.013 4.333 4.320 0.001 0.000 0.219 56 A C 2.355 179.949 177.584 0.016 0.000 1.158 56 A CA 1.515 53.579 52.037 0.045 0.000 0.661 56 A CB -1.174 17.856 19.000 0.050 0.000 0.801 56 A HN 0.943 nan 8.150 nan 0.000 0.452 57 S N -0.577 115.126 115.700 0.005 0.000 2.395 57 S HA 0.153 4.624 4.470 0.001 0.000 0.225 57 S C 1.791 176.386 174.600 -0.008 0.000 1.027 57 S CA 1.105 59.304 58.200 -0.002 0.000 0.965 57 S CB -0.254 62.942 63.200 -0.006 0.000 0.812 57 S HN 0.759 nan 8.310 nan 0.000 0.482 58 A N 0.734 123.544 122.820 -0.017 0.000 2.275 58 A HA 0.394 4.715 4.320 0.001 0.000 0.212 58 A C 0.936 178.497 177.584 -0.038 0.000 1.201 58 A CA 0.557 52.572 52.037 -0.037 0.000 0.843 58 A CB -0.317 18.656 19.000 -0.045 0.000 0.873 58 A HN 0.638 nan 8.150 nan 0.000 0.492 59 T N -4.594 109.950 114.554 -0.017 0.000 2.838 59 T HA 0.680 5.031 4.350 0.001 0.000 0.292 59 T C -0.257 174.485 174.700 0.069 0.000 1.113 59 T CA -0.213 61.909 62.100 0.037 0.000 1.008 59 T CB 1.616 70.427 68.868 -0.095 0.000 1.259 59 T HN 0.789 nan 8.240 nan 0.000 0.520 60 G N -0.007 108.874 108.800 0.135 0.000 2.662 60 G HA2 0.532 4.492 3.960 0.001 0.000 0.302 60 G HA3 0.532 4.492 3.960 0.001 0.000 0.302 60 G C -0.353 174.626 174.900 0.131 0.000 1.389 60 G CA -0.940 44.224 45.100 0.105 0.000 0.998 60 G HN 0.915 nan 8.290 nan 0.000 0.502 61 N N -0.735 118.021 118.700 0.093 0.000 2.727 61 N HA -0.170 4.570 4.740 0.001 0.000 0.249 61 N C 0.180 175.764 175.510 0.123 0.000 1.048 61 N CA 0.477 53.583 53.050 0.093 0.000 0.714 61 N CB -0.694 37.848 38.487 0.092 0.000 0.959 61 N HN 0.592 nan 8.380 nan 0.000 0.544 62 L N 1.033 122.316 121.223 0.101 0.000 2.513 62 L HA 0.032 4.372 4.340 0.001 0.000 0.272 62 L C 0.412 177.302 176.870 0.032 0.000 1.187 62 L CA 0.890 55.779 54.840 0.083 0.000 0.895 62 L CB 0.430 42.453 42.059 -0.060 0.000 1.147 62 L HN 0.101 nan 8.230 nan 0.000 0.483 63 Q N 6.155 125.998 119.800 0.072 0.000 2.321 63 Q HA 0.465 4.805 4.340 0.001 0.000 0.270 63 Q C -1.264 174.703 176.000 -0.055 0.000 1.032 63 Q CA -0.519 55.293 55.803 0.014 0.000 0.784 63 Q CB 2.084 30.881 28.738 0.098 0.000 1.264 63 Q HN 0.642 nan 8.270 nan 0.000 0.448 64 L N 3.100 124.226 121.223 -0.162 0.000 2.426 64 L HA 0.307 4.648 4.340 0.001 0.000 0.255 64 L C 0.536 177.239 176.870 -0.279 0.000 1.080 64 L CA -0.470 54.238 54.840 -0.220 0.000 0.960 64 L CB 0.503 42.406 42.059 -0.261 0.000 1.326 64 L HN 0.666 nan 8.230 nan 0.000 0.441 65 T N -3.101 111.215 114.554 -0.398 0.000 2.810 65 T HA 0.228 4.578 4.350 0.001 0.000 0.277 65 T C 1.110 175.533 174.700 -0.463 0.000 0.973 65 T CA -0.616 61.184 62.100 -0.501 0.000 0.949 65 T CB 1.197 69.556 68.868 -0.848 0.000 1.075 65 T HN 0.266 nan 8.240 nan 0.000 0.537 66 N N 0.631 119.085 118.700 -0.409 0.000 2.270 66 N HA -0.040 4.700 4.740 0.001 0.000 0.181 66 N C 1.077 176.464 175.510 -0.206 0.000 1.016 66 N CA 1.018 53.882 53.050 -0.310 0.000 0.870 66 N CB -0.238 38.116 38.487 -0.222 0.000 0.979 66 N HN 0.618 nan 8.380 nan 0.000 0.431 67 D N -0.697 119.557 120.400 -0.243 0.000 2.367 67 D HA 0.101 4.742 4.640 0.001 0.000 0.207 67 D C 0.029 176.344 176.300 0.024 0.000 1.034 67 D CA 0.216 54.196 54.000 -0.034 0.000 0.861 67 D CB 0.561 41.449 40.800 0.146 0.000 0.943 67 D HN 0.248 nan 8.370 nan 0.000 0.515 68 F N -1.197 118.672 119.950 -0.135 0.000 2.770 68 F HA 0.482 5.009 4.527 0.000 0.000 0.313 68 F C -1.931 173.738 175.800 -0.220 0.000 1.154 68 F CA -1.529 56.308 58.000 -0.271 0.000 0.923 68 F CB 0.509 39.222 39.000 -0.479 0.000 1.301 68 F HN -0.400 nan 8.300 nan 0.000 0.449 69 I N 1.973 122.582 120.570 0.064 0.000 2.404 69 I HA 0.568 4.738 4.170 0.001 0.000 0.293 69 I C -0.782 175.473 176.117 0.231 0.000 0.992 69 I CA -0.348 61.020 61.300 0.114 0.000 1.149 69 I CB 1.920 39.971 38.000 0.086 0.000 1.315 69 I HN 0.734 nan 8.210 nan 0.000 0.446 70 Q N 6.860 126.869 119.800 0.347 0.000 2.309 70 Q HA 0.722 5.062 4.340 0.001 0.000 0.273 70 Q C -1.839 174.367 176.000 0.342 0.000 1.040 70 Q CA -0.614 55.344 55.803 0.260 0.000 0.834 70 Q CB 2.400 31.328 28.738 0.318 0.000 1.345 70 Q HN 0.582 nan 8.270 nan 0.000 0.414 71 F N -0.264 119.740 119.950 0.090 0.000 2.858 71 F HA 0.563 5.090 4.527 0.000 0.000 0.319 71 F C -1.764 174.083 175.800 0.079 0.000 1.166 71 F CA -1.234 56.807 58.000 0.068 0.000 0.899 71 F CB 0.935 39.960 39.000 0.043 0.000 1.332 71 F HN 0.332 nan 8.300 nan 0.000 0.461 72 N N 0.967 119.823 118.700 0.261 0.000 2.417 72 N HA 0.823 5.563 4.740 0.001 0.000 0.300 72 N C -1.058 174.635 175.510 0.305 0.000 1.102 72 N CA -0.301 52.846 53.050 0.162 0.000 0.886 72 N CB 2.026 40.583 38.487 0.117 0.000 1.203 72 N HN 1.052 nan 8.380 nan 0.000 0.496 73 A N 1.211 124.165 122.820 0.224 0.000 2.593 73 A HA 0.699 5.019 4.320 0.001 0.000 0.290 73 A C -0.879 176.680 177.584 -0.041 0.000 1.126 73 A CA -0.698 51.408 52.037 0.115 0.000 0.695 73 A CB 1.714 20.814 19.000 0.166 0.000 1.290 73 A HN 0.565 nan 8.150 nan 0.000 0.414 74 R N -0.538 119.785 120.500 -0.295 0.000 2.711 74 R HA 0.670 5.011 4.340 0.001 0.000 0.284 74 R C -1.981 173.969 176.300 -0.584 0.000 0.968 74 R CA -0.275 55.691 56.100 -0.222 0.000 0.924 74 R CB 1.451 31.693 30.300 -0.096 0.000 1.162 74 R HN 0.525 nan 8.270 nan 0.000 0.465 75 F N 1.522 121.488 119.950 0.028 0.000 2.716 75 F HA 0.299 4.826 4.527 0.001 0.000 0.354 75 F C 0.145 175.955 175.800 0.017 0.000 1.168 75 F CA -0.943 57.070 58.000 0.022 0.000 1.045 75 F CB 1.570 40.580 39.000 0.016 0.000 1.311 75 F HN 0.504 nan 8.300 nan 0.000 0.477 76 K N 1.447 121.917 120.400 0.116 0.000 3.192 76 K HA -0.202 4.118 4.320 0.001 0.000 0.278 76 K C 1.052 177.689 176.600 0.062 0.000 1.164 76 K CA 0.684 57.019 56.287 0.080 0.000 0.816 76 K CB -1.487 31.068 32.500 0.091 0.000 1.256 76 K HN 1.239 nan 8.250 nan 0.000 0.497 77 G N -1.214 107.613 108.800 0.045 0.000 2.225 77 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 77 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 77 G C 0.157 175.090 174.900 0.055 0.000 0.988 77 G CA 0.102 45.223 45.100 0.035 0.000 0.625 77 G HN 0.243 nan 8.290 nan 0.000 0.527 78 V N 1.841 121.810 119.914 0.093 0.000 2.406 78 V HA 0.624 4.745 4.120 0.001 0.000 0.272 78 V C 1.007 177.193 176.094 0.152 0.000 1.043 78 V CA 0.276 62.638 62.300 0.104 0.000 0.915 78 V CB 1.433 33.316 31.823 0.100 0.000 0.988 78 V HN 0.493 nan 8.190 nan 0.000 0.466 79 S N 5.766 121.531 115.700 0.109 0.000 2.564 79 S HA 0.546 5.017 4.470 0.001 0.000 0.278 79 S C -0.175 174.508 174.600 0.139 0.000 1.333 79 S CA -0.362 57.912 58.200 0.123 0.000 1.048 79 S CB 0.312 63.556 63.200 0.075 0.000 0.900 79 S HN 0.803 nan 8.310 nan 0.000 0.505 80 R N 2.438 123.048 120.500 0.184 0.000 2.604 80 R HA 0.232 4.573 4.340 0.001 0.000 0.270 80 R C -1.589 174.754 176.300 0.072 0.000 1.052 80 R CA -0.607 55.559 56.100 0.111 0.000 0.902 80 R CB 1.428 31.771 30.300 0.072 0.000 1.233 80 R HN 0.802 nan 8.270 nan 0.000 0.455 81 E N 5.111 125.302 120.200 -0.015 0.000 2.200 81 E HA 0.278 4.628 4.350 0.001 0.000 0.283 81 E C -0.926 175.579 176.600 -0.158 0.000 1.015 81 E CA -0.455 55.897 56.400 -0.079 0.000 0.819 81 E CB 0.895 30.563 29.700 -0.054 0.000 1.081 81 E HN 0.391 nan 8.360 nan 0.000 0.397 82 L N 4.595 125.608 121.223 -0.349 0.000 2.334 82 L HA 0.442 4.783 4.340 0.001 0.000 0.275 82 L C -0.884 175.837 176.870 -0.249 0.000 1.036 82 L CA -1.147 53.459 54.840 -0.391 0.000 0.807 82 L CB 1.107 42.731 42.059 -0.724 0.000 1.231 82 L HN 0.661 nan 8.230 nan 0.000 0.438 83 Y N 3.593 123.754 120.300 -0.233 0.000 2.346 83 Y HA 0.510 5.060 4.550 0.000 0.000 0.332 83 Y C -0.971 174.890 175.900 -0.064 0.000 0.985 83 Y CA -0.869 57.138 58.100 -0.156 0.000 1.112 83 Y CB 1.210 39.552 38.460 -0.195 0.000 1.170 83 Y HN 0.248 nan 8.280 nan 0.000 0.447 84 I N 8.767 129.070 120.570 -0.445 0.000 2.448 84 I HA 0.321 4.492 4.170 0.001 0.000 0.281 84 I C -2.645 173.261 176.117 -0.353 0.000 1.027 84 I CA -2.689 58.452 61.300 -0.265 0.000 1.111 84 I CB 1.273 39.227 38.000 -0.075 0.000 1.236 84 I HN 0.496 nan 8.210 nan 0.000 0.452 85 P HA 0.093 nan 4.420 nan 0.000 0.265 85 P C 1.041 178.199 177.300 -0.236 0.000 1.193 85 P CA -0.136 62.883 63.100 -0.134 0.000 0.765 85 P CB 0.702 32.474 31.700 0.120 0.000 0.823 86 M N 4.372 123.843 119.600 -0.216 0.000 2.144 86 M HA -0.114 4.367 4.480 0.001 0.000 0.260 86 M C 1.875 177.750 176.300 -0.708 0.000 1.067 86 M CA 2.253 57.332 55.300 -0.368 0.000 1.095 86 M CB -1.499 30.947 32.600 -0.256 0.000 1.365 86 M HN 0.470 nan 8.290 nan 0.000 0.406 87 G N -1.294 106.997 108.800 -0.848 0.000 2.498 87 G HA2 0.003 3.964 3.960 0.001 0.000 0.219 87 G HA3 0.003 3.964 3.960 0.001 0.000 0.219 87 G C 1.354 175.425 174.900 -1.383 0.000 1.119 87 G CA 0.789 45.106 45.100 -1.303 0.000 0.766 87 G HN 0.669 nan 8.290 nan 0.000 0.552 88 A N -0.092 122.045 122.820 -1.138 0.000 2.218 88 A HA 0.692 5.012 4.320 0.001 0.000 0.209 88 A C 1.557 178.946 177.584 -0.325 0.000 1.168 88 A CA 0.767 52.372 52.037 -0.719 0.000 0.804 88 A CB -0.030 18.754 19.000 -0.360 0.000 0.834 88 A HN 0.637 nan 8.150 nan 0.000 0.482 89 A N 0.208 122.835 122.820 -0.321 0.000 2.396 89 A HA 0.549 4.870 4.320 0.001 0.000 0.279 89 A C 0.886 178.520 177.584 0.085 0.000 1.165 89 A CA -0.280 51.700 52.037 -0.094 0.000 0.824 89 A CB -0.120 18.783 19.000 -0.161 0.000 1.100 89 A HN 0.424 nan 8.150 nan 0.000 0.516 90 L N 1.679 122.993 121.223 0.152 0.000 2.286 90 L HA 0.412 4.752 4.340 0.001 0.000 0.203 90 L C 1.118 178.053 176.870 0.107 0.000 1.068 90 L CA 1.003 55.936 54.840 0.155 0.000 0.811 90 L CB -0.234 41.865 42.059 0.066 0.000 0.989 90 L HN 0.763 nan 8.230 nan 0.000 0.467 91 A N -0.266 122.584 122.820 0.050 0.000 2.610 91 A HA 0.691 5.012 4.320 0.001 0.000 0.291 91 A C -1.981 175.576 177.584 -0.046 0.000 1.086 91 A CA -0.334 51.566 52.037 -0.229 0.000 0.677 91 A CB 1.998 20.935 19.000 -0.104 0.000 1.278 91 A HN -0.051 nan 8.150 nan 0.000 0.414 92 I N 0.684 121.163 120.570 -0.153 0.000 2.607 92 I HA 0.803 4.973 4.170 0.001 0.000 0.290 92 I C -1.457 174.695 176.117 0.059 0.000 1.129 92 I CA -0.527 60.778 61.300 0.009 0.000 1.042 92 I CB 1.830 39.908 38.000 0.131 0.000 1.242 92 I HN 0.979 nan 8.210 nan 0.000 0.421 93 Y N 5.001 125.320 120.300 0.031 0.000 2.689 93 Y HA 0.883 5.433 4.550 0.001 0.000 0.333 93 Y C -1.084 174.812 175.900 -0.006 0.000 1.208 93 Y CA -1.373 56.728 58.100 0.001 0.000 1.055 93 Y CB 0.584 39.011 38.460 -0.056 0.000 1.304 93 Y HN 0.723 nan 8.280 nan 0.000 0.455 94 A N 2.889 125.758 122.820 0.082 0.000 2.362 94 A HA 0.360 4.681 4.320 0.001 0.000 0.276 94 A C 1.366 178.858 177.584 -0.152 0.000 1.153 94 A CA -0.272 51.682 52.037 -0.139 0.000 0.813 94 A CB 0.490 19.224 19.000 -0.442 0.000 1.081 94 A HN 0.957 nan 8.150 nan 0.000 0.507 95 R N 1.436 121.677 120.500 -0.431 0.000 2.105 95 R HA -0.191 4.150 4.340 0.001 0.000 0.239 95 R C 0.842 176.990 176.300 -0.253 0.000 1.135 95 R CA 2.265 58.025 56.100 -0.567 0.000 0.967 95 R CB -0.065 29.614 30.300 -1.035 0.000 0.861 95 R HN 0.836 nan 8.270 nan 0.000 0.442 96 E N 0.432 120.500 120.200 -0.220 0.000 2.150 96 E HA -0.142 4.208 4.350 0.001 0.000 0.193 96 E C 0.886 177.387 176.600 -0.164 0.000 0.985 96 E CA 1.689 58.001 56.400 -0.147 0.000 0.814 96 E CB 0.017 29.687 29.700 -0.050 0.000 0.752 96 E HN 0.747 nan 8.360 nan 0.000 0.466 97 N N -2.899 115.650 118.700 -0.253 0.000 2.036 97 N HA 0.149 4.890 4.740 0.001 0.000 0.228 97 N C 0.892 176.311 175.510 -0.151 0.000 1.368 97 N CA 0.397 53.328 53.050 -0.199 0.000 0.846 97 N CB 0.742 39.076 38.487 -0.254 0.000 1.145 97 N HN 0.093 nan 8.380 nan 0.000 0.502 98 G N -0.096 108.639 108.800 -0.108 0.000 2.184 98 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 98 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 98 G C -0.449 174.419 174.900 -0.054 0.000 0.975 98 G CA 0.415 45.462 45.100 -0.088 0.000 0.642 98 G HN 0.611 nan 8.290 nan 0.000 0.536 99 D N 0.687 121.056 120.400 -0.050 0.000 2.382 99 D HA 0.576 5.216 4.640 0.001 0.000 0.245 99 D C 0.922 177.294 176.300 0.121 0.000 1.120 99 D CA 1.657 55.674 54.000 0.029 0.000 0.890 99 D CB 0.813 41.676 40.800 0.105 0.000 1.201 99 D HN 1.066 nan 8.370 nan 0.000 0.433 100 G N 0.521 109.354 108.800 0.055 0.000 2.513 100 G HA2 0.355 4.315 3.960 0.001 0.000 0.182 100 G HA3 0.355 4.315 3.960 0.001 0.000 0.182 100 G C -1.599 173.079 174.900 -0.371 0.000 1.190 100 G CA 0.116 45.204 45.100 -0.020 0.000 0.987 100 G HN 0.767 nan 8.290 nan 0.000 0.479 101 V N 0.485 120.036 119.914 -0.604 0.000 3.077 101 V HA 0.770 4.891 4.120 0.001 0.000 0.299 101 V C -1.242 174.431 176.094 -0.702 0.000 1.276 101 V CA -0.541 61.322 62.300 -0.728 0.000 0.993 101 V CB 2.014 33.094 31.823 -1.239 0.000 1.076 101 V HN 1.119 nan 8.190 nan 0.000 0.434 102 M N 5.530 124.823 119.600 -0.513 0.000 2.149 102 M HA 0.584 5.064 4.480 0.001 0.000 0.342 102 M C -1.424 174.642 176.300 -0.389 0.000 1.068 102 M CA -0.428 54.607 55.300 -0.442 0.000 0.991 102 M CB 1.095 33.569 32.600 -0.211 0.000 1.596 102 M HN 0.634 nan 8.290 nan 0.000 0.439 103 F N 3.192 123.110 119.950 -0.054 0.000 2.529 103 F HA 0.126 4.654 4.527 0.001 0.000 0.365 103 F C 1.149 176.953 175.800 0.007 0.000 1.102 103 F CA -0.315 57.672 58.000 -0.021 0.000 1.271 103 F CB 0.290 39.280 39.000 -0.017 0.000 1.120 103 F HN 0.482 nan 8.300 nan 0.000 0.579 104 E N 3.045 123.380 120.200 0.225 0.000 2.404 104 E HA 0.160 4.510 4.350 0.001 0.000 0.261 104 E C -2.152 174.550 176.600 0.170 0.000 1.074 104 E CA -1.691 54.797 56.400 0.148 0.000 0.917 104 E CB 0.029 29.803 29.700 0.123 0.000 0.965 104 E HN 0.263 nan 8.360 nan 0.000 0.433 105 P HA 0.174 nan 4.420 nan 0.000 0.275 105 P C -0.805 176.583 177.300 0.147 0.000 1.227 105 P CA 0.145 63.335 63.100 0.149 0.000 0.781 105 P CB 0.643 32.407 31.700 0.107 0.000 0.906 106 E N 1.184 121.497 120.200 0.189 0.000 2.241 106 E HA 0.049 4.399 4.350 0.001 0.000 0.263 106 E C 0.350 176.955 176.600 0.008 0.000 0.882 106 E CA -0.416 56.025 56.400 0.068 0.000 0.769 106 E CB 1.645 31.342 29.700 -0.004 0.000 1.185 106 E HN 0.356 nan 8.360 nan 0.000 0.415 107 E N 3.313 123.507 120.200 -0.010 0.000 2.132 107 E HA -0.283 4.067 4.350 0.001 0.000 0.218 107 E C 1.567 178.147 176.600 -0.033 0.000 1.058 107 E CA 1.757 58.153 56.400 -0.008 0.000 0.882 107 E CB -0.123 29.564 29.700 -0.020 0.000 0.774 107 E HN 0.692 nan 8.360 nan 0.000 0.467 108 I N 0.105 120.589 120.570 -0.144 0.000 2.300 108 I HA -0.312 3.858 4.170 0.001 0.000 0.252 108 I C 1.432 177.501 176.117 -0.081 0.000 1.119 108 I CA 1.806 62.999 61.300 -0.179 0.000 1.384 108 I CB -0.578 37.222 38.000 -0.334 0.000 1.062 108 I HN 0.338 nan 8.210 nan 0.000 0.426 109 Y N 0.771 121.129 120.300 0.096 0.000 2.544 109 Y HA -0.021 4.530 4.550 0.001 0.000 0.286 109 Y C 1.218 177.240 175.900 0.203 0.000 1.141 109 Y CA -0.590 57.608 58.100 0.164 0.000 1.299 109 Y CB 0.014 38.541 38.460 0.112 0.000 1.030 109 Y HN 0.201 nan 8.280 nan 0.000 0.543 110 D N 0.000 120.544 120.400 0.241 0.000 6.856 110 D HA 0.000 4.640 4.640 0.001 0.000 0.175 110 D CA 0.000 54.100 54.000 0.167 0.000 0.868 110 D CB 0.000 40.869 40.800 0.115 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683