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 2xsy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 0.082 120.507 120.500 -0.126 0.000 2.764 2 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 2 R C -0.704 175.330 176.300 -0.442 0.000 1.014 2 R CA -1.062 54.845 56.100 -0.321 0.000 0.904 2 R CB 3.099 33.097 30.300 -0.503 0.000 1.236 2 R HN 0.649 nan 8.270 nan 0.000 0.466 3 R N 1.602 121.838 120.500 -0.440 0.000 2.390 3 R HA 0.315 4.655 4.340 -0.000 0.000 0.291 3 R C -1.182 174.798 176.300 -0.533 0.000 1.070 3 R CA 0.089 55.985 56.100 -0.340 0.000 1.014 3 R CB 0.536 30.723 30.300 -0.188 0.000 1.007 3 R HN 0.501 nan 8.270 nan 0.000 0.466 4 Y N 0.797 121.055 120.300 -0.071 0.000 2.638 4 Y HA 0.288 4.838 4.550 0.000 0.000 0.339 4 Y C -0.539 175.268 175.900 -0.155 0.000 1.084 4 Y CA -0.959 57.090 58.100 -0.086 0.000 1.068 4 Y CB 2.303 40.717 38.460 -0.077 0.000 1.294 4 Y HN 0.535 nan 8.280 nan 0.000 0.480 5 E N 1.263 121.494 120.200 0.051 0.000 2.873 5 E HA 0.361 4.711 4.350 -0.000 0.000 0.232 5 E C -1.497 175.025 176.600 -0.130 0.000 1.123 5 E CA -0.378 55.908 56.400 -0.190 0.000 0.809 5 E CB 1.304 30.941 29.700 -0.104 0.000 1.366 5 E HN 0.287 nan 8.360 nan 0.000 0.400 6 V N 2.859 122.699 119.914 -0.122 0.000 2.529 6 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 6 V C 0.416 176.546 176.094 0.060 0.000 1.028 6 V CA -0.052 62.224 62.300 -0.039 0.000 1.074 6 V CB 0.157 31.929 31.823 -0.084 0.000 0.958 6 V HN 0.542 nan 8.190 nan 0.000 0.481 7 N N 5.018 123.784 118.700 0.110 0.000 2.321 7 N HA 0.655 5.395 4.740 -0.000 0.000 0.299 7 N C -0.924 174.655 175.510 0.114 0.000 1.048 7 N CA -0.445 52.726 53.050 0.202 0.000 0.836 7 N CB 2.749 41.388 38.487 0.254 0.000 1.269 7 N HN 0.506 nan 8.380 nan 0.000 0.486 8 I N 1.112 121.745 120.570 0.105 0.000 2.608 8 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 8 I C -0.488 175.539 176.117 -0.149 0.000 1.049 8 I CA -1.037 60.270 61.300 0.011 0.000 1.063 8 I CB 2.555 40.602 38.000 0.078 0.000 1.248 8 I HN -0.025 nan 8.210 nan 0.000 0.424 9 V N 6.343 126.124 119.914 -0.222 0.000 2.448 9 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 9 V C -0.240 175.746 176.094 -0.179 0.000 1.025 9 V CA -0.373 61.678 62.300 -0.417 0.000 0.859 9 V CB 1.981 33.486 31.823 -0.529 0.000 0.988 9 V HN 0.447 nan 8.190 nan 0.000 0.431 10 L N 3.322 124.490 121.223 -0.092 0.000 2.303 10 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 10 L C 0.372 177.265 176.870 0.038 0.000 1.011 10 L CA -0.869 53.986 54.840 0.024 0.000 0.818 10 L CB 1.229 43.370 42.059 0.136 0.000 1.326 10 L HN 0.472 nan 8.230 nan 0.000 0.435 11 N N 2.340 121.050 118.700 0.018 0.000 2.411 11 N HA -0.001 4.739 4.740 -0.000 0.000 0.261 11 N C -1.734 173.782 175.510 0.009 0.000 1.248 11 N CA -0.965 52.088 53.050 0.006 0.000 0.885 11 N CB 1.090 39.572 38.487 -0.007 0.000 1.062 11 N HN 0.365 nan 8.380 nan 0.000 0.471 12 P HA -0.054 nan 4.420 nan 0.000 0.218 12 P C -0.213 177.076 177.300 -0.019 0.000 1.152 12 P CA 0.923 64.038 63.100 0.025 0.000 0.826 12 P CB 0.307 32.036 31.700 0.049 0.000 0.790 13 N N 0.718 119.409 118.700 -0.015 0.000 3.091 13 N HA 0.170 4.910 4.740 -0.000 0.000 0.301 13 N C 0.116 175.604 175.510 -0.038 0.000 1.325 13 N CA 0.272 53.309 53.050 -0.023 0.000 1.143 13 N CB -0.036 38.444 38.487 -0.011 0.000 1.450 13 N HN 0.298 nan 8.380 nan 0.000 0.542 14 L N 0.411 121.594 121.223 -0.066 0.000 2.322 14 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 14 L C -0.318 176.493 176.870 -0.099 0.000 1.012 14 L CA -1.079 53.712 54.840 -0.080 0.000 0.815 14 L CB 1.567 43.566 42.059 -0.100 0.000 1.295 14 L HN 0.155 nan 8.230 nan 0.000 0.438 15 D N -0.538 119.814 120.400 -0.080 0.000 2.185 15 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 15 D C 0.550 176.804 176.300 -0.078 0.000 1.027 15 D CA -0.752 53.205 54.000 -0.072 0.000 0.861 15 D CB 0.986 41.760 40.800 -0.045 0.000 1.202 15 D HN 0.377 nan 8.370 nan 0.000 0.453 16 Q N 1.733 121.487 119.800 -0.077 0.000 2.389 16 Q HA -0.229 4.111 4.340 -0.000 0.000 0.213 16 Q C 0.846 176.824 176.000 -0.037 0.000 0.989 16 Q CA 1.499 57.265 55.803 -0.062 0.000 0.891 16 Q CB -0.972 27.740 28.738 -0.044 0.000 0.923 16 Q HN 0.470 nan 8.270 nan 0.000 0.455 17 S N 2.032 117.712 115.700 -0.033 0.000 2.380 17 S HA -0.207 4.263 4.470 -0.000 0.000 0.217 17 S C 1.869 176.459 174.600 -0.017 0.000 1.036 17 S CA 1.714 59.901 58.200 -0.020 0.000 1.050 17 S CB -0.385 62.804 63.200 -0.019 0.000 1.016 17 S HN 0.578 nan 8.310 nan 0.000 0.419 18 Q N 0.728 120.514 119.800 -0.023 0.000 2.472 18 Q HA 0.246 4.586 4.340 -0.000 0.000 0.208 18 Q C 2.004 177.994 176.000 -0.017 0.000 0.958 18 Q CA 0.074 55.867 55.803 -0.017 0.000 0.932 18 Q CB -0.263 28.465 28.738 -0.018 0.000 1.007 18 Q HN 0.459 nan 8.270 nan 0.000 0.508 19 L N 0.218 121.419 121.223 -0.035 0.000 2.141 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 19 L C 2.139 179.015 176.870 0.011 0.000 1.094 19 L CA 0.909 55.727 54.840 -0.036 0.000 0.763 19 L CB -0.216 41.789 42.059 -0.091 0.000 0.908 19 L HN 0.253 nan 8.230 nan 0.000 0.437 20 A N 0.211 123.036 122.820 0.009 0.000 1.845 20 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 20 A C 2.036 179.639 177.584 0.031 0.000 1.195 20 A CA 1.444 53.497 52.037 0.026 0.000 0.616 20 A CB -0.803 18.207 19.000 0.017 0.000 0.832 20 A HN 0.349 nan 8.150 nan 0.000 0.443 21 L N -0.075 121.160 121.223 0.020 0.000 2.013 21 L HA -0.291 4.049 4.340 -0.000 0.000 0.239 21 L C 2.677 179.566 176.870 0.032 0.000 1.100 21 L CA 2.568 57.421 54.840 0.021 0.000 0.826 21 L CB -1.729 40.338 42.059 0.013 0.000 0.921 21 L HN 0.481 nan 8.230 nan 0.000 0.445 22 E N -0.204 120.016 120.200 0.033 0.000 2.086 22 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 22 E C 2.072 178.715 176.600 0.072 0.000 1.012 22 E CA 1.596 58.024 56.400 0.046 0.000 0.812 22 E CB -0.339 29.389 29.700 0.046 0.000 0.743 22 E HN 0.441 nan 8.360 nan 0.000 0.453 23 K N 0.870 121.323 120.400 0.088 0.000 2.362 23 K HA -0.144 4.176 4.320 -0.000 0.000 0.200 23 K C 1.993 178.658 176.600 0.108 0.000 1.046 23 K CA 1.176 57.538 56.287 0.126 0.000 0.952 23 K CB 0.157 32.737 32.500 0.133 0.000 0.753 23 K HN 0.117 nan 8.250 nan 0.000 0.466 24 E N 0.279 120.522 120.200 0.071 0.000 2.166 24 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 24 E C 1.701 178.325 176.600 0.040 0.000 0.967 24 E CA 0.242 56.675 56.400 0.054 0.000 0.840 24 E CB 0.177 29.901 29.700 0.040 0.000 0.795 24 E HN 0.182 nan 8.360 nan 0.000 0.470 25 I N 1.811 122.402 120.570 0.035 0.000 2.335 25 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 25 I C 2.395 178.522 176.117 0.018 0.000 1.129 25 I CA 1.194 62.509 61.300 0.025 0.000 1.402 25 I CB -0.940 37.073 38.000 0.022 0.000 1.069 25 I HN 0.264 nan 8.210 nan 0.000 0.424 26 I N 0.272 120.857 120.570 0.025 0.000 2.676 26 I HA -0.218 3.952 4.170 -0.000 0.000 0.259 26 I C 2.567 178.660 176.117 -0.039 0.000 1.194 26 I CA 0.671 61.964 61.300 -0.012 0.000 1.473 26 I CB -0.209 37.814 38.000 0.038 0.000 1.096 26 I HN 0.282 nan 8.210 nan 0.000 0.443 27 Q N 0.708 120.515 119.800 0.011 0.000 2.033 27 Q HA -0.062 4.278 4.340 -0.000 0.000 0.196 27 Q C 2.310 178.311 176.000 0.001 0.000 0.970 27 Q CA 1.136 56.946 55.803 0.012 0.000 0.828 27 Q CB -0.348 28.415 28.738 0.041 0.000 0.895 27 Q HN 0.463 nan 8.270 nan 0.000 0.440 28 R N 0.829 121.335 120.500 0.009 0.000 2.094 28 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 28 R C 2.331 178.639 176.300 0.013 0.000 1.137 28 R CA 1.562 57.666 56.100 0.007 0.000 0.943 28 R CB -0.593 29.713 30.300 0.011 0.000 0.850 28 R HN 0.252 nan 8.270 nan 0.000 0.433 29 A N 1.448 124.285 122.820 0.029 0.000 1.829 29 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 29 A C 2.198 179.832 177.584 0.083 0.000 1.207 29 A CA 1.450 53.538 52.037 0.085 0.000 0.622 29 A CB -0.983 18.045 19.000 0.047 0.000 0.846 29 A HN 0.249 nan 8.150 nan 0.000 0.447 30 L N -0.645 120.573 121.223 -0.008 0.000 2.151 30 L HA -0.349 3.991 4.340 -0.000 0.000 0.219 30 L C 2.720 179.596 176.870 0.011 0.000 1.083 30 L CA 2.284 57.108 54.840 -0.027 0.000 0.782 30 L CB -0.489 41.510 42.059 -0.099 0.000 0.891 30 L HN 0.745 nan 8.230 nan 0.000 0.439 31 E N -0.009 120.192 120.200 0.002 0.000 2.051 31 E HA -0.195 4.155 4.350 -0.000 0.000 0.189 31 E C 1.898 178.476 176.600 -0.037 0.000 0.979 31 E CA 1.087 57.480 56.400 -0.011 0.000 0.803 31 E CB -0.015 29.675 29.700 -0.016 0.000 0.761 31 E HN 0.498 nan 8.360 nan 0.000 0.451 32 N N -0.948 117.717 118.700 -0.059 0.000 2.036 32 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 32 N C 0.266 175.554 175.510 -0.370 0.000 1.037 32 N CA 1.182 54.100 53.050 -0.220 0.000 0.855 32 N CB -0.051 38.285 38.487 -0.251 0.000 1.033 32 N HN 0.177 nan 8.380 nan 0.000 0.423 33 Y N 0.641 120.921 120.300 -0.034 0.000 2.955 33 Y HA 0.275 4.825 4.550 -0.000 0.000 0.386 33 Y C 0.867 176.749 175.900 -0.029 0.000 1.069 33 Y CA -0.626 57.454 58.100 -0.033 0.000 1.764 33 Y CB 0.116 38.549 38.460 -0.045 0.000 1.646 33 Y HN -0.007 nan 8.280 nan 0.000 0.486 34 G N 1.691 110.509 108.800 0.029 0.000 2.246 34 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.227 34 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.227 34 G C 0.138 175.062 174.900 0.041 0.000 0.404 34 G CA 0.554 45.667 45.100 0.021 0.000 1.034 34 G HN 0.735 nan 8.290 nan 0.000 0.425 35 A N 4.338 127.175 122.820 0.029 0.000 3.266 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.310 35 A C 0.725 178.316 177.584 0.011 0.000 1.066 35 A CA -0.486 51.567 52.037 0.026 0.000 0.839 35 A CB 0.431 19.443 19.000 0.019 0.000 1.192 35 A HN 0.786 nan 8.150 nan 0.000 0.496 36 R N 1.412 121.920 120.500 0.013 0.000 2.485 36 R HA 0.132 4.472 4.340 -0.000 0.000 0.304 36 R C 0.166 176.473 176.300 0.010 0.000 0.934 36 R CA 0.516 56.622 56.100 0.010 0.000 1.102 36 R CB 0.170 30.476 30.300 0.009 0.000 0.906 36 R HN 0.437 nan 8.270 nan 0.000 0.407 37 V N 3.924 123.847 119.914 0.016 0.000 3.697 37 V HA 0.148 4.268 4.120 -0.000 0.000 0.285 37 V C 0.804 176.915 176.094 0.029 0.000 1.041 37 V CA 0.171 62.488 62.300 0.028 0.000 1.045 37 V CB 0.969 32.826 31.823 0.057 0.000 1.227 37 V HN 0.886 nan 8.190 nan 0.000 0.448 38 E N -1.688 118.537 120.200 0.040 0.000 1.933 38 E HA 0.308 4.658 4.350 -0.000 0.000 0.195 38 E C -0.988 175.643 176.600 0.052 0.000 1.449 38 E CA -1.090 55.330 56.400 0.034 0.000 0.963 38 E CB 0.764 30.469 29.700 0.009 0.000 1.872 38 E HN 0.463 nan 8.360 nan 0.000 0.557 39 K N 0.614 121.046 120.400 0.054 0.000 2.414 39 K HA 0.108 4.428 4.320 -0.000 0.000 0.266 39 K C -0.633 176.030 176.600 0.104 0.000 0.976 39 K CA 0.709 57.055 56.287 0.097 0.000 0.884 39 K CB 0.290 32.892 32.500 0.171 0.000 0.959 39 K HN 0.205 nan 8.250 nan 0.000 0.531 40 V N 0.799 120.798 119.914 0.142 0.000 2.950 40 V HA 0.172 4.292 4.120 -0.000 0.000 0.295 40 V C -1.919 174.251 176.094 0.127 0.000 1.297 40 V CA -0.587 61.761 62.300 0.080 0.000 0.962 40 V CB 2.071 33.857 31.823 -0.062 0.000 1.081 40 V HN 0.784 nan 8.190 nan 0.000 0.432 41 E N 4.303 124.611 120.200 0.180 0.000 2.255 41 E HA 0.359 4.709 4.350 -0.000 0.000 0.256 41 E C -1.104 175.477 176.600 -0.031 0.000 0.887 41 E CA -0.378 56.058 56.400 0.059 0.000 0.782 41 E CB 2.397 32.075 29.700 -0.037 0.000 1.214 41 E HN 0.694 nan 8.360 nan 0.000 0.417 42 E N 3.719 123.876 120.200 -0.072 0.000 2.490 42 E HA 0.088 4.438 4.350 -0.000 0.000 0.232 42 E C 0.208 176.725 176.600 -0.138 0.000 1.091 42 E CA -0.228 56.099 56.400 -0.121 0.000 1.050 42 E CB 0.079 29.745 29.700 -0.056 0.000 1.342 42 E HN 0.424 nan 8.360 nan 0.000 0.454 43 L N 1.948 123.081 121.223 -0.150 0.000 2.661 43 L HA -0.004 4.336 4.340 -0.000 0.000 0.236 43 L C 1.227 178.015 176.870 -0.137 0.000 1.176 43 L CA 1.075 55.830 54.840 -0.142 0.000 0.836 43 L CB -1.726 40.241 42.059 -0.154 0.000 0.960 43 L HN 0.554 nan 8.230 nan 0.000 0.455 44 G N -0.987 107.671 108.800 -0.237 0.000 2.804 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.230 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.230 44 G C -0.407 174.488 174.900 -0.008 0.000 1.386 44 G CA -0.282 44.780 45.100 -0.064 0.000 0.875 44 G HN 0.183 nan 8.290 nan 0.000 0.557 45 L N 0.012 121.436 121.223 0.334 0.000 2.479 45 L HA 0.719 5.059 4.340 -0.000 0.000 0.270 45 L C 1.217 178.183 176.870 0.159 0.000 1.236 45 L CA 0.855 55.891 54.840 0.327 0.000 0.823 45 L CB 0.433 42.654 42.059 0.269 0.000 1.098 45 L HN 0.904 nan 8.230 nan 0.000 0.500 46 R N 0.785 121.381 120.500 0.161 0.000 2.728 46 R HA 0.314 4.654 4.340 -0.000 0.000 0.274 46 R C -1.256 175.084 176.300 0.067 0.000 1.032 46 R CA -1.072 55.060 56.100 0.052 0.000 0.866 46 R CB 1.227 31.475 30.300 -0.087 0.000 1.263 46 R HN 0.512 nan 8.270 nan 0.000 0.475 47 R N 1.546 122.050 120.500 0.006 0.000 2.438 47 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 47 R C -0.324 175.970 176.300 -0.010 0.000 1.077 47 R CA -0.111 55.993 56.100 0.007 0.000 1.034 47 R CB 0.528 30.824 30.300 -0.006 0.000 0.993 47 R HN 0.339 nan 8.270 nan 0.000 0.459 48 L N 1.789 123.012 121.223 0.001 0.000 2.399 48 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 48 L C 1.321 178.159 176.870 -0.053 0.000 1.089 48 L CA -0.330 54.480 54.840 -0.049 0.000 0.802 48 L CB 1.364 43.359 42.059 -0.107 0.000 1.180 48 L HN 0.737 nan 8.230 nan 0.000 0.454 49 A N 1.541 124.320 122.820 -0.068 0.000 2.119 49 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 49 A C 0.115 177.807 177.584 0.180 0.000 1.152 49 A CA 0.972 53.049 52.037 0.067 0.000 0.708 49 A CB -0.342 18.747 19.000 0.148 0.000 0.805 49 A HN 0.700 nan 8.150 nan 0.000 0.460 50 Y N -4.120 116.205 120.300 0.043 0.000 2.565 50 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 50 Y C -3.229 172.697 175.900 0.043 0.000 1.150 50 Y CA -2.830 55.292 58.100 0.037 0.000 1.055 50 Y CB 0.606 39.086 38.460 0.032 0.000 1.337 50 Y HN -0.108 nan 8.280 nan 0.000 0.457 51 P HA 0.120 nan 4.420 nan 0.000 0.257 51 P C -0.426 176.956 177.300 0.137 0.000 1.227 51 P CA 0.769 63.940 63.100 0.118 0.000 0.981 51 P CB 0.384 32.149 31.700 0.110 0.000 1.044 52 I N 3.110 123.704 120.570 0.040 0.000 2.287 52 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 52 I C 0.757 176.894 176.117 0.034 0.000 1.069 52 I CA -0.328 60.996 61.300 0.041 0.000 1.237 52 I CB 0.372 38.338 38.000 -0.057 0.000 1.418 52 I HN 0.458 nan 8.210 nan 0.000 0.481 53 A N 5.990 128.842 122.820 0.054 0.000 2.971 53 A HA -0.191 4.129 4.320 -0.000 0.000 0.280 53 A C 1.142 178.745 177.584 0.032 0.000 1.430 53 A CA 0.740 52.799 52.037 0.035 0.000 0.749 53 A CB -1.350 17.661 19.000 0.019 0.000 1.038 53 A HN 0.806 nan 8.150 nan 0.000 0.510 54 K N -1.971 118.455 120.400 0.042 0.000 3.610 54 K HA -0.188 4.132 4.320 -0.000 0.000 0.283 54 K C -0.119 176.501 176.600 0.032 0.000 1.210 54 K CA 1.746 58.054 56.287 0.036 0.000 1.026 54 K CB -1.792 30.723 32.500 0.026 0.000 1.295 54 K HN 0.980 nan 8.250 nan 0.000 0.468 55 D N 0.424 120.842 120.400 0.029 0.000 2.217 55 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 55 D C -1.802 174.512 176.300 0.023 0.000 1.008 55 D CA -1.607 52.406 54.000 0.022 0.000 0.914 55 D CB 1.890 42.699 40.800 0.016 0.000 1.182 55 D HN -0.093 nan 8.370 nan 0.000 0.451 56 P HA 0.168 nan 4.420 nan 0.000 0.282 56 P C -0.362 176.952 177.300 0.023 0.000 1.327 56 P CA 0.237 63.352 63.100 0.024 0.000 0.949 56 P CB 1.568 33.284 31.700 0.027 0.000 1.445 57 Q N -0.686 119.134 119.800 0.034 0.000 2.495 57 Q HA 0.714 5.054 4.340 -0.000 0.000 0.287 57 Q C -0.652 175.399 176.000 0.085 0.000 1.078 57 Q CA -0.942 54.898 55.803 0.063 0.000 0.793 57 Q CB 2.657 31.432 28.738 0.062 0.000 1.459 57 Q HN -0.048 nan 8.270 nan 0.000 0.422 58 G N 0.339 109.235 108.800 0.161 0.000 2.746 58 G HA2 0.385 4.345 3.960 -0.000 0.000 0.297 58 G HA3 0.385 4.345 3.960 -0.000 0.000 0.297 58 G C -2.341 172.721 174.900 0.270 0.000 1.426 58 G CA -0.367 44.827 45.100 0.158 0.000 0.989 58 G HN 0.416 nan 8.290 nan 0.000 0.520 59 Y N 2.357 122.659 120.300 0.004 0.000 2.477 59 Y HA 0.625 5.175 4.550 -0.000 0.000 0.349 59 Y C -0.673 175.202 175.900 -0.042 0.000 0.977 59 Y CA -1.397 56.730 58.100 0.045 0.000 1.214 59 Y CB 0.177 38.645 38.460 0.013 0.000 1.124 59 Y HN 0.319 nan 8.280 nan 0.000 0.521 60 F N 5.616 125.363 119.950 -0.337 0.000 2.384 60 F HA 0.468 4.995 4.527 -0.000 0.000 0.338 60 F C -0.464 175.120 175.800 -0.359 0.000 1.103 60 F CA -0.288 57.549 58.000 -0.271 0.000 1.157 60 F CB 0.728 39.627 39.000 -0.168 0.000 1.167 60 F HN 0.279 nan 8.300 nan 0.000 0.529 61 L N 0.998 122.213 121.223 -0.012 0.000 2.170 61 L HA 0.663 5.003 4.340 -0.000 0.000 0.247 61 L C -1.373 175.641 176.870 0.239 0.000 1.078 61 L CA -0.899 53.951 54.840 0.017 0.000 0.936 61 L CB 1.696 43.779 42.059 0.040 0.000 1.528 61 L HN 0.732 nan 8.230 nan 0.000 0.455 62 W N -0.575 120.652 121.300 -0.122 0.000 3.002 62 W HA 0.552 5.212 4.660 -0.000 0.000 0.346 62 W C -2.248 174.207 176.519 -0.107 0.000 1.158 62 W CA -0.839 56.499 57.345 -0.011 0.000 1.150 62 W CB 0.724 30.161 29.460 -0.038 0.000 1.446 62 W HN 0.250 nan 8.180 nan 0.000 0.564 63 Y N 2.322 122.319 120.300 -0.505 0.000 2.337 63 Y HA 0.231 4.781 4.550 -0.000 0.000 0.318 63 Y C -0.607 174.888 175.900 -0.674 0.000 1.258 63 Y CA -0.866 56.971 58.100 -0.438 0.000 1.132 63 Y CB 1.788 40.127 38.460 -0.203 0.000 1.307 63 Y HN 0.291 nan 8.280 nan 0.000 0.428 64 Q N 3.373 122.961 119.800 -0.354 0.000 2.331 64 Q HA 0.731 5.071 4.340 -0.000 0.000 0.257 64 Q C -1.364 174.576 176.000 -0.099 0.000 0.957 64 Q CA -0.575 55.046 55.803 -0.303 0.000 0.923 64 Q CB 1.159 29.764 28.738 -0.222 0.000 1.212 64 Q HN 0.514 nan 8.270 nan 0.000 0.443 65 V N 0.435 120.305 119.914 -0.072 0.000 3.078 65 V HA 0.711 4.830 4.120 -0.000 0.000 0.311 65 V C -1.111 174.984 176.094 0.002 0.000 1.138 65 V CA -1.068 61.222 62.300 -0.017 0.000 1.007 65 V CB 2.196 34.011 31.823 -0.013 0.000 1.045 65 V HN 0.802 nan 8.190 nan 0.000 0.432 66 E N 3.166 123.372 120.200 0.010 0.000 2.220 66 E HA 0.768 5.118 4.350 -0.000 0.000 0.256 66 E C -0.777 175.848 176.600 0.042 0.000 0.881 66 E CA -0.650 55.750 56.400 0.000 0.000 0.766 66 E CB 1.589 31.279 29.700 -0.017 0.000 1.187 66 E HN 0.949 nan 8.360 nan 0.000 0.419 67 M N 2.069 121.726 119.600 0.094 0.000 2.924 67 M HA 0.666 5.146 4.480 -0.000 0.000 0.271 67 M C -2.833 173.551 176.300 0.140 0.000 1.280 67 M CA -2.227 53.140 55.300 0.111 0.000 0.813 67 M CB 2.443 35.118 32.600 0.124 0.000 1.658 67 M HN 0.036 nan 8.290 nan 0.000 0.467 68 P HA 0.112 nan 4.420 nan 0.000 0.281 68 P C -0.052 177.317 177.300 0.116 0.000 1.286 68 P CA 0.083 63.238 63.100 0.091 0.000 0.772 68 P CB 0.625 32.363 31.700 0.065 0.000 0.862 69 E N 4.122 124.407 120.200 0.142 0.000 2.331 69 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 69 E C 0.581 177.218 176.600 0.061 0.000 1.008 69 E CA 1.450 57.941 56.400 0.152 0.000 0.843 69 E CB -0.773 29.026 29.700 0.165 0.000 0.761 69 E HN 0.505 nan 8.360 nan 0.000 0.507 70 D N 1.054 121.482 120.400 0.047 0.000 2.162 70 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 70 D C 1.581 177.889 176.300 0.013 0.000 0.967 70 D CA 0.317 54.332 54.000 0.025 0.000 0.840 70 D CB -0.354 40.463 40.800 0.028 0.000 0.972 70 D HN 0.107 nan 8.370 nan 0.000 0.482 71 R N 0.882 121.400 120.500 0.030 0.000 2.319 71 R HA 0.109 4.449 4.340 -0.000 0.000 0.204 71 R C 1.923 178.193 176.300 -0.049 0.000 0.954 71 R CA -0.057 56.063 56.100 0.034 0.000 1.066 71 R CB 0.005 30.375 30.300 0.117 0.000 0.991 71 R HN 0.157 nan 8.270 nan 0.000 0.486 72 V N 1.240 121.105 119.914 -0.082 0.000 2.407 72 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 72 V C 1.743 177.701 176.094 -0.227 0.000 1.041 72 V CA 1.395 63.583 62.300 -0.187 0.000 1.040 72 V CB -0.170 31.478 31.823 -0.291 0.000 0.671 72 V HN 0.294 nan 8.190 nan 0.000 0.455 73 N N 0.456 119.056 118.700 -0.168 0.000 2.104 73 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 73 N C 1.532 176.928 175.510 -0.190 0.000 1.024 73 N CA 1.963 54.919 53.050 -0.158 0.000 0.853 73 N CB -0.388 38.038 38.487 -0.102 0.000 1.008 73 N HN 0.574 nan 8.380 nan 0.000 0.424 74 D N 1.111 121.383 120.400 -0.214 0.000 2.104 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 74 D C 2.144 178.106 176.300 -0.563 0.000 0.994 74 D CA 0.517 54.324 54.000 -0.322 0.000 0.830 74 D CB -0.272 40.364 40.800 -0.273 0.000 0.959 74 D HN 0.094 nan 8.370 nan 0.000 0.452 75 L N 1.321 122.160 121.223 -0.640 0.000 2.010 75 L HA -0.270 4.070 4.340 -0.000 0.000 0.219 75 L C 2.350 178.996 176.870 -0.375 0.000 1.077 75 L CA 2.295 56.769 54.840 -0.610 0.000 0.773 75 L CB -0.740 41.109 42.059 -0.351 0.000 0.892 75 L HN -0.015 nan 8.230 nan 0.000 0.436 76 A N -1.008 121.645 122.820 -0.278 0.000 1.877 76 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 76 A C 2.486 179.970 177.584 -0.166 0.000 1.186 76 A CA 1.758 53.679 52.037 -0.193 0.000 0.620 76 A CB -0.727 18.174 19.000 -0.166 0.000 0.822 76 A HN 0.486 nan 8.150 nan 0.000 0.443 77 R N -0.580 119.815 120.500 -0.174 0.000 2.153 77 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 77 R C 2.050 178.281 176.300 -0.115 0.000 1.158 77 R CA 2.149 58.171 56.100 -0.130 0.000 0.975 77 R CB -0.180 30.046 30.300 -0.123 0.000 0.871 77 R HN 0.583 nan 8.270 nan 0.000 0.450 78 E N 0.228 120.331 120.200 -0.161 0.000 2.021 78 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 78 E C 2.045 178.602 176.600 -0.071 0.000 0.980 78 E CA 1.085 57.423 56.400 -0.102 0.000 0.803 78 E CB -0.241 29.382 29.700 -0.127 0.000 0.766 78 E HN 0.277 nan 8.360 nan 0.000 0.449 79 L N 0.401 121.565 121.223 -0.099 0.000 1.978 79 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 79 L C 2.483 179.322 176.870 -0.051 0.000 1.075 79 L CA 1.744 56.540 54.840 -0.072 0.000 0.767 79 L CB -0.560 41.442 42.059 -0.094 0.000 0.890 79 L HN 0.120 nan 8.230 nan 0.000 0.434 80 R N -0.073 120.393 120.500 -0.057 0.000 2.417 80 R HA -0.123 4.217 4.340 -0.000 0.000 0.220 80 R C 1.940 178.223 176.300 -0.028 0.000 1.128 80 R CA 0.835 56.911 56.100 -0.040 0.000 1.048 80 R CB -0.406 29.869 30.300 -0.041 0.000 0.835 80 R HN 0.496 nan 8.270 nan 0.000 0.483 81 I N 0.615 121.170 120.570 -0.025 0.000 3.059 81 I HA -0.096 4.074 4.170 -0.000 0.000 0.270 81 I C 0.527 176.639 176.117 -0.008 0.000 1.238 81 I CA 0.257 61.548 61.300 -0.015 0.000 1.478 81 I CB 0.111 38.104 38.000 -0.012 0.000 1.097 81 I HN -0.013 nan 8.210 nan 0.000 0.455 82 R N 1.512 122.007 120.500 -0.007 0.000 2.537 82 R HA -0.009 4.331 4.340 -0.000 0.000 0.280 82 R C 0.429 176.727 176.300 -0.003 0.000 1.058 82 R CA 0.045 56.144 56.100 -0.002 0.000 1.057 82 R CB 0.199 30.500 30.300 0.002 0.000 0.973 82 R HN 0.077 nan 8.270 nan 0.000 0.438 83 D N 1.386 121.786 120.400 -0.001 0.000 2.178 83 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 83 D C 1.130 177.428 176.300 -0.003 0.000 0.980 83 D CA 1.099 55.097 54.000 -0.002 0.000 0.842 83 D CB 0.135 40.934 40.800 -0.001 0.000 0.948 83 D HN 0.451 nan 8.370 nan 0.000 0.472 84 N N 0.232 118.931 118.700 -0.001 0.000 2.270 84 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 84 N C 0.212 175.721 175.510 -0.001 0.000 1.016 84 N CA 0.285 53.334 53.050 -0.000 0.000 0.870 84 N CB 0.358 38.847 38.487 0.004 0.000 0.979 84 N HN 0.078 nan 8.380 nan 0.000 0.431 85 V N 3.278 123.191 119.914 -0.002 0.000 2.470 85 V HA 0.113 4.233 4.120 -0.000 0.000 0.276 85 V C 1.454 177.535 176.094 -0.021 0.000 1.040 85 V CA -0.135 62.159 62.300 -0.011 0.000 1.008 85 V CB 1.069 32.886 31.823 -0.010 0.000 0.990 85 V HN 0.211 nan 8.190 nan 0.000 0.477 86 R N 3.574 124.053 120.500 -0.035 0.000 2.173 86 R HA 0.286 4.626 4.340 -0.000 0.000 0.208 86 R C 0.420 176.699 176.300 -0.036 0.000 1.035 86 R CA 0.180 56.261 56.100 -0.033 0.000 1.004 86 R CB 0.316 30.593 30.300 -0.038 0.000 0.917 86 R HN 0.442 nan 8.270 nan 0.000 0.462 87 R N 0.880 121.346 120.500 -0.056 0.000 2.535 87 R HA 0.423 4.763 4.340 -0.000 0.000 0.274 87 R C -1.679 174.593 176.300 -0.048 0.000 1.090 87 R CA -0.548 55.523 56.100 -0.049 0.000 0.930 87 R CB 2.821 33.081 30.300 -0.066 0.000 1.223 87 R HN -0.127 nan 8.270 nan 0.000 0.441 88 V N 3.748 123.647 119.914 -0.025 0.000 2.686 88 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 88 V C -0.287 175.802 176.094 -0.007 0.000 1.065 88 V CA -0.679 61.609 62.300 -0.020 0.000 0.894 88 V CB 2.299 34.100 31.823 -0.036 0.000 1.004 88 V HN 0.683 nan 8.190 nan 0.000 0.424 89 M N 5.423 125.031 119.600 0.013 0.000 2.031 89 M HA 0.472 4.952 4.480 -0.000 0.000 0.273 89 M C -1.558 174.753 176.300 0.017 0.000 0.904 89 M CA -0.354 54.959 55.300 0.021 0.000 0.963 89 M CB 1.481 34.115 32.600 0.058 0.000 1.707 89 M HN 0.480 nan 8.290 nan 0.000 0.427 90 V N 4.935 124.828 119.914 -0.034 0.000 2.572 90 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 90 V C -0.011 176.070 176.094 -0.023 0.000 1.039 90 V CA -0.172 62.086 62.300 -0.070 0.000 1.055 90 V CB 1.248 32.961 31.823 -0.184 0.000 0.969 90 V HN 0.618 nan 8.190 nan 0.000 0.482 91 V N 3.932 123.871 119.914 0.043 0.000 2.914 91 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 91 V C -0.273 175.981 176.094 0.267 0.000 1.084 91 V CA -1.317 61.056 62.300 0.122 0.000 0.963 91 V CB 2.249 34.150 31.823 0.129 0.000 1.025 91 V HN 0.809 nan 8.190 nan 0.000 0.432 92 K N 1.563 122.117 120.400 0.257 0.000 2.258 92 K HA 0.418 4.737 4.320 -0.000 0.000 0.284 92 K C -0.092 176.575 176.600 0.111 0.000 1.051 92 K CA 0.192 56.640 56.287 0.268 0.000 0.923 92 K CB 0.918 33.523 32.500 0.174 0.000 1.046 92 K HN 0.754 nan 8.250 nan 0.000 0.474 93 S N 3.895 119.607 115.700 0.020 0.000 2.510 93 S HA 0.117 4.587 4.470 -0.000 0.000 0.279 93 S C -0.553 174.055 174.600 0.013 0.000 1.284 93 S CA -0.447 57.766 58.200 0.022 0.000 1.059 93 S CB 0.503 63.685 63.200 -0.029 0.000 0.901 93 S HN 0.529 nan 8.310 nan 0.000 0.491 94 Q N 1.745 121.579 119.800 0.055 0.000 2.333 94 Q HA 0.254 4.594 4.340 -0.000 0.000 0.267 94 Q C -0.674 175.364 176.000 0.063 0.000 1.012 94 Q CA -0.544 55.287 55.803 0.047 0.000 0.824 94 Q CB 1.997 30.770 28.738 0.060 0.000 1.290 94 Q HN 0.619 nan 8.270 nan 0.000 0.449 95 E N 3.305 123.535 120.200 0.049 0.000 2.351 95 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 95 E C -2.110 174.547 176.600 0.096 0.000 1.031 95 E CA -1.338 55.100 56.400 0.063 0.000 0.911 95 E CB 0.361 30.090 29.700 0.048 0.000 0.986 95 E HN 0.274 nan 8.360 nan 0.000 0.446 96 P HA -0.066 nan 4.420 nan 0.000 0.266 96 P C -1.134 176.284 177.300 0.195 0.000 1.193 96 P CA 0.319 63.495 63.100 0.126 0.000 0.770 96 P CB 0.288 32.037 31.700 0.082 0.000 0.836 97 F N 4.312 124.271 119.950 0.016 0.000 2.539 97 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 97 F C -1.704 174.101 175.800 0.009 0.000 1.148 97 F CA -1.232 56.775 58.000 0.012 0.000 0.940 97 F CB 0.699 39.707 39.000 0.012 0.000 1.194 97 F HN -0.015 nan 8.300 nan 0.000 0.438 98 L N 3.858 124.815 121.223 -0.444 0.000 2.354 98 L HA 1.035 5.375 4.340 -0.000 0.000 0.264 98 L C -0.707 175.908 176.870 -0.425 0.000 1.008 98 L CA -1.856 52.777 54.840 -0.346 0.000 0.819 98 L CB 0.677 42.644 42.059 -0.153 0.000 1.339 98 L HN 0.621 nan 8.230 nan 0.000 0.420 99 A N 0.580 123.231 122.820 -0.282 0.000 2.330 99 A HA 0.694 5.014 4.320 -0.000 0.000 0.329 99 A C 0.139 177.643 177.584 -0.134 0.000 1.135 99 A CA -0.418 51.486 52.037 -0.222 0.000 0.817 99 A CB 0.319 19.219 19.000 -0.168 0.000 1.269 99 A HN 0.970 nan 8.150 nan 0.000 0.469 100 N N -1.127 117.512 118.700 -0.103 0.000 2.758 100 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 100 N C 0.380 175.848 175.510 -0.070 0.000 1.076 100 N CA 0.058 53.066 53.050 -0.070 0.000 0.696 100 N CB -0.991 37.461 38.487 -0.058 0.000 0.979 100 N HN 1.098 nan 8.380 nan 0.000 0.550 101 A N 0.000 122.770 122.820 -0.084 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 101 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486