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 2x9r_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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 0.109 120.506 120.500 -0.172 0.000 2.698 2 R HA 0.643 4.983 4.340 0.000 0.000 0.275 2 R C -0.778 175.108 176.300 -0.689 0.000 1.001 2 R CA -1.005 54.843 56.100 -0.421 0.000 0.896 2 R CB 3.195 33.182 30.300 -0.521 0.000 1.218 2 R HN 0.626 nan 8.270 nan 0.000 0.462 3 R N 2.195 122.392 120.500 -0.504 0.000 2.267 3 R HA 0.231 4.571 4.340 0.000 0.000 0.319 3 R C -1.184 174.848 176.300 -0.446 0.000 1.067 3 R CA 0.155 56.045 56.100 -0.350 0.000 0.936 3 R CB 0.421 30.640 30.300 -0.135 0.000 1.006 3 R HN 0.482 nan 8.270 nan 0.000 0.452 4 Y N 1.494 121.794 120.300 -0.001 0.000 2.462 4 Y HA 0.225 4.775 4.550 0.000 0.000 0.346 4 Y C -0.289 175.580 175.900 -0.052 0.000 0.976 4 Y CA -1.064 57.031 58.100 -0.008 0.000 1.044 4 Y CB 2.157 40.601 38.460 -0.026 0.000 1.230 4 Y HN 0.521 nan 8.280 nan 0.000 0.455 5 E N 2.155 122.449 120.200 0.157 0.000 2.206 5 E HA 0.278 4.628 4.350 0.000 0.000 0.244 5 E C -0.976 175.594 176.600 -0.049 0.000 1.055 5 E CA -0.376 56.035 56.400 0.017 0.000 0.970 5 E CB 0.591 30.531 29.700 0.399 0.000 1.256 5 E HN 0.346 nan 8.360 nan 0.000 0.456 6 V N 3.499 123.331 119.914 -0.137 0.000 2.416 6 V HA -0.071 4.049 4.120 0.000 0.000 0.260 6 V C 0.438 176.521 176.094 -0.018 0.000 1.018 6 V CA -0.072 62.180 62.300 -0.079 0.000 1.120 6 V CB -0.984 30.767 31.823 -0.120 0.000 1.081 6 V HN 0.482 nan 8.190 nan 0.000 0.474 7 N N 4.536 123.270 118.700 0.057 0.000 2.381 7 N HA 0.711 5.451 4.740 0.000 0.000 0.254 7 N C -0.316 175.232 175.510 0.062 0.000 1.264 7 N CA -0.276 52.850 53.050 0.127 0.000 0.942 7 N CB 1.058 39.644 38.487 0.166 0.000 1.190 7 N HN 0.534 nan 8.380 nan 0.000 0.495 8 I N -1.052 119.540 120.570 0.038 0.000 2.961 8 I HA 0.269 4.440 4.170 0.000 0.000 0.303 8 I C -1.509 174.513 176.117 -0.158 0.000 1.505 8 I CA -0.848 60.435 61.300 -0.028 0.000 0.964 8 I CB 2.242 40.270 38.000 0.047 0.000 1.348 8 I HN -0.001 nan 8.210 nan 0.000 0.508 9 V N 4.330 124.133 119.914 -0.186 0.000 2.610 9 V HA 0.347 4.467 4.120 0.000 0.000 0.288 9 V C -0.667 175.357 176.094 -0.117 0.000 1.055 9 V CA -0.350 61.762 62.300 -0.312 0.000 0.902 9 V CB 1.588 33.095 31.823 -0.527 0.000 1.030 9 V HN 0.347 nan 8.190 nan 0.000 0.448 10 L N 2.930 124.155 121.223 0.002 0.000 2.439 10 L HA 0.484 4.824 4.340 0.000 0.000 0.259 10 L C 0.946 177.840 176.870 0.040 0.000 1.129 10 L CA -0.036 54.829 54.840 0.042 0.000 0.803 10 L CB 0.575 42.692 42.059 0.096 0.000 1.161 10 L HN 0.585 nan 8.230 nan 0.000 0.462 11 N N 3.386 122.093 118.700 0.012 0.000 2.414 11 N HA -0.022 4.718 4.740 0.000 0.000 0.268 11 N C -1.820 173.703 175.510 0.022 0.000 1.286 11 N CA -0.723 52.332 53.050 0.009 0.000 0.896 11 N CB 0.822 39.305 38.487 -0.007 0.000 1.093 11 N HN 0.341 nan 8.380 nan 0.000 0.480 12 P HA -0.005 nan 4.420 nan 0.000 0.251 12 P C -0.719 176.602 177.300 0.034 0.000 1.251 12 P CA 0.575 63.724 63.100 0.080 0.000 0.763 12 P CB 0.169 31.930 31.700 0.102 0.000 1.067 13 N N 0.033 118.734 118.700 0.002 0.000 2.646 13 N HA 0.242 4.982 4.740 0.000 0.000 0.296 13 N C -0.038 175.455 175.510 -0.029 0.000 1.886 13 N CA -0.136 52.908 53.050 -0.009 0.000 0.855 13 N CB 0.898 39.386 38.487 0.003 0.000 1.336 13 N HN 0.162 nan 8.380 nan 0.000 0.496 14 L N -0.213 120.975 121.223 -0.059 0.000 2.464 14 L HA 0.579 4.919 4.340 0.000 0.000 0.264 14 L C -0.103 176.723 176.870 -0.073 0.000 1.062 14 L CA -0.957 53.843 54.840 -0.067 0.000 0.935 14 L CB 0.677 42.680 42.059 -0.093 0.000 1.603 14 L HN 0.095 nan 8.230 nan 0.000 0.528 15 D N -2.377 117.980 120.400 -0.072 0.000 2.423 15 D HA 0.164 4.804 4.640 0.000 0.000 0.235 15 D C 0.241 176.495 176.300 -0.075 0.000 1.011 15 D CA -0.741 53.222 54.000 -0.062 0.000 0.963 15 D CB 0.665 41.442 40.800 -0.038 0.000 1.349 15 D HN 0.410 nan 8.370 nan 0.000 0.508 16 Q N 0.369 120.132 119.800 -0.061 0.000 2.389 16 Q HA -0.166 4.174 4.340 0.000 0.000 0.213 16 Q C 0.711 176.685 176.000 -0.043 0.000 0.989 16 Q CA 1.459 57.229 55.803 -0.055 0.000 0.891 16 Q CB -0.783 27.938 28.738 -0.029 0.000 0.923 16 Q HN 0.406 nan 8.270 nan 0.000 0.455 17 S N 0.412 116.089 115.700 -0.038 0.000 2.468 17 S HA 0.023 4.493 4.470 0.000 0.000 0.226 17 S C 1.874 176.455 174.600 -0.032 0.000 1.051 17 S CA 0.283 58.466 58.200 -0.027 0.000 0.943 17 S CB 0.168 63.357 63.200 -0.020 0.000 0.810 17 S HN 0.386 nan 8.310 nan 0.000 0.509 18 Q N 1.107 120.882 119.800 -0.042 0.000 1.990 18 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 18 Q C 2.149 178.117 176.000 -0.054 0.000 0.980 18 Q CA 1.097 56.875 55.803 -0.042 0.000 0.832 18 Q CB -0.384 28.327 28.738 -0.045 0.000 0.897 18 Q HN 0.385 nan 8.270 nan 0.000 0.427 19 L N 0.299 121.468 121.223 -0.091 0.000 2.447 19 L HA -0.191 4.149 4.340 0.000 0.000 0.225 19 L C 1.882 178.710 176.870 -0.071 0.000 1.148 19 L CA 0.787 55.548 54.840 -0.131 0.000 0.808 19 L CB -0.149 41.742 42.059 -0.279 0.000 0.928 19 L HN 0.206 nan 8.230 nan 0.000 0.448 20 A N -0.615 122.178 122.820 -0.045 0.000 1.862 20 A HA -0.032 4.288 4.320 0.000 0.000 0.211 20 A C 1.962 179.545 177.584 -0.001 0.000 1.220 20 A CA 0.579 52.609 52.037 -0.012 0.000 0.616 20 A CB -0.485 18.509 19.000 -0.011 0.000 0.878 20 A HN 0.295 nan 8.150 nan 0.000 0.453 21 L N 0.243 121.460 121.223 -0.009 0.000 2.083 21 L HA -0.135 4.205 4.340 0.000 0.000 0.209 21 L C 2.545 179.412 176.870 -0.005 0.000 1.083 21 L CA 1.665 56.502 54.840 -0.006 0.000 0.752 21 L CB -1.392 40.661 42.059 -0.010 0.000 0.899 21 L HN 0.437 nan 8.230 nan 0.000 0.433 22 E N 0.140 120.335 120.200 -0.009 0.000 2.006 22 E HA -0.241 4.109 4.350 0.000 0.000 0.192 22 E C 2.061 178.665 176.600 0.007 0.000 0.993 22 E CA 0.830 57.227 56.400 -0.007 0.000 0.808 22 E CB -0.172 29.522 29.700 -0.010 0.000 0.764 22 E HN 0.319 nan 8.360 nan 0.000 0.449 23 K N 0.735 121.152 120.400 0.028 0.000 2.362 23 K HA -0.198 4.122 4.320 0.000 0.000 0.202 23 K C 1.948 178.579 176.600 0.052 0.000 1.045 23 K CA 1.061 57.390 56.287 0.071 0.000 0.936 23 K CB 0.189 32.753 32.500 0.107 0.000 0.747 23 K HN -0.036 nan 8.250 nan 0.000 0.467 24 E N 0.850 121.064 120.200 0.025 0.000 2.045 24 E HA -0.092 4.258 4.350 0.000 0.000 0.190 24 E C 1.877 178.475 176.600 -0.004 0.000 0.968 24 E CA 0.657 57.067 56.400 0.015 0.000 0.813 24 E CB -0.021 29.686 29.700 0.011 0.000 0.780 24 E HN 0.186 nan 8.360 nan 0.000 0.455 25 I N 1.971 122.534 120.570 -0.011 0.000 2.315 25 I HA -0.277 3.893 4.170 0.000 0.000 0.251 25 I C 2.568 178.657 176.117 -0.046 0.000 1.125 25 I CA 0.907 62.194 61.300 -0.022 0.000 1.392 25 I CB -1.036 36.952 38.000 -0.020 0.000 1.065 25 I HN 0.166 nan 8.210 nan 0.000 0.424 26 I N 0.382 120.918 120.570 -0.057 0.000 2.099 26 I HA -0.342 3.828 4.170 0.000 0.000 0.239 26 I C 2.684 178.717 176.117 -0.140 0.000 1.066 26 I CA 1.251 62.483 61.300 -0.113 0.000 1.324 26 I CB -0.478 37.453 38.000 -0.114 0.000 1.037 26 I HN 0.278 nan 8.210 nan 0.000 0.401 27 Q N 0.663 120.403 119.800 -0.101 0.000 2.103 27 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 27 Q C 2.236 178.192 176.000 -0.074 0.000 1.008 27 Q CA 1.940 57.690 55.803 -0.089 0.000 0.879 27 Q CB -0.761 27.964 28.738 -0.021 0.000 0.946 27 Q HN 0.533 nan 8.270 nan 0.000 0.413 28 R N 0.228 120.701 120.500 -0.046 0.000 2.094 28 R HA -0.170 4.170 4.340 0.000 0.000 0.239 28 R C 2.352 178.639 176.300 -0.021 0.000 1.137 28 R CA 1.320 57.407 56.100 -0.021 0.000 0.943 28 R CB -0.610 29.686 30.300 -0.008 0.000 0.850 28 R HN 0.341 nan 8.270 nan 0.000 0.433 29 A N 1.901 124.681 122.820 -0.067 0.000 1.912 29 A HA -0.276 4.044 4.320 0.000 0.000 0.217 29 A C 2.210 179.726 177.584 -0.114 0.000 1.309 29 A CA 2.383 54.345 52.037 -0.125 0.000 0.726 29 A CB -1.314 17.533 19.000 -0.254 0.000 0.840 29 A HN 0.419 nan 8.150 nan 0.000 0.473 30 L N -2.104 118.999 121.223 -0.199 0.000 2.089 30 L HA -0.247 4.093 4.340 0.000 0.000 0.213 30 L C 2.408 179.276 176.870 -0.003 0.000 1.079 30 L CA 2.490 57.247 54.840 -0.138 0.000 0.758 30 L CB -0.996 40.945 42.059 -0.197 0.000 0.891 30 L HN 0.651 nan 8.230 nan 0.000 0.433 31 E N 0.946 121.143 120.200 -0.005 0.000 2.153 31 E HA -0.213 4.137 4.350 0.000 0.000 0.194 31 E C 1.865 178.504 176.600 0.065 0.000 0.988 31 E CA 1.404 57.819 56.400 0.024 0.000 0.811 31 E CB -0.035 29.670 29.700 0.009 0.000 0.746 31 E HN 0.700 nan 8.360 nan 0.000 0.466 32 N N -0.966 117.806 118.700 0.121 0.000 2.250 32 N HA -0.098 4.642 4.740 0.000 0.000 0.181 32 N C 0.964 176.552 175.510 0.130 0.000 1.017 32 N CA 0.400 53.525 53.050 0.125 0.000 0.866 32 N CB 0.052 38.629 38.487 0.149 0.000 0.985 32 N HN 0.169 nan 8.380 nan 0.000 0.429 33 Y N 0.593 120.873 120.300 -0.033 0.000 2.632 33 Y HA 0.093 4.643 4.550 0.000 0.000 0.301 33 Y C 1.717 177.607 175.900 -0.018 0.000 1.172 33 Y CA 0.297 58.379 58.100 -0.030 0.000 1.328 33 Y CB -0.341 38.093 38.460 -0.044 0.000 1.016 33 Y HN 0.110 nan 8.280 nan 0.000 0.529 34 G N -0.486 108.380 108.800 0.109 0.000 2.136 34 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 34 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 34 G C 0.185 175.124 174.900 0.066 0.000 0.989 34 G CA -0.019 45.119 45.100 0.063 0.000 0.682 34 G HN 0.647 nan 8.290 nan 0.000 0.522 35 A N 0.319 123.181 122.820 0.070 0.000 2.276 35 A HA 0.745 5.065 4.320 0.000 0.000 0.300 35 A C 0.602 178.196 177.584 0.016 0.000 1.235 35 A CA -0.120 51.943 52.037 0.043 0.000 0.867 35 A CB 0.469 19.480 19.000 0.020 0.000 1.137 35 A HN 0.664 nan 8.150 nan 0.000 0.527 36 R N 4.045 124.556 120.500 0.018 0.000 2.246 36 R HA 0.457 4.797 4.340 0.000 0.000 0.332 36 R C -0.955 175.351 176.300 0.010 0.000 0.974 36 R CA -0.346 55.761 56.100 0.012 0.000 0.837 36 R CB 0.580 30.890 30.300 0.016 0.000 1.145 36 R HN 0.495 nan 8.270 nan 0.000 0.467 37 V N 4.513 124.432 119.914 0.008 0.000 2.999 37 V HA -0.034 4.086 4.120 0.000 0.000 0.307 37 V C 1.031 177.145 176.094 0.033 0.000 1.084 37 V CA 0.547 62.860 62.300 0.022 0.000 1.155 37 V CB 1.226 33.086 31.823 0.062 0.000 0.975 37 V HN 0.899 nan 8.190 nan 0.000 0.490 38 E N 1.578 121.799 120.200 0.035 0.000 2.949 38 E HA 0.209 4.559 4.350 0.000 0.000 0.182 38 E C 0.468 177.109 176.600 0.067 0.000 1.154 38 E CA -0.548 55.880 56.400 0.045 0.000 1.205 38 E CB 0.439 30.164 29.700 0.042 0.000 1.865 38 E HN 0.589 nan 8.360 nan 0.000 0.516 39 K N 0.649 121.099 120.400 0.083 0.000 2.761 39 K HA 0.504 4.824 4.320 0.000 0.000 0.286 39 K C -1.042 175.622 176.600 0.106 0.000 1.019 39 K CA -0.442 55.936 56.287 0.150 0.000 1.070 39 K CB 1.447 34.145 32.500 0.330 0.000 1.387 39 K HN -0.004 nan 8.250 nan 0.000 0.509 40 V N 0.481 120.512 119.914 0.195 0.000 2.700 40 V HA 0.101 4.221 4.120 0.000 0.000 0.246 40 V C -2.442 173.735 176.094 0.139 0.000 1.817 40 V CA -0.469 61.854 62.300 0.038 0.000 0.832 40 V CB 1.479 33.248 31.823 -0.090 0.000 1.340 40 V HN 0.908 nan 8.190 nan 0.000 0.479 41 E N 4.545 124.844 120.200 0.165 0.000 3.117 41 E HA 0.213 4.563 4.350 0.000 0.000 0.262 41 E C -0.484 176.114 176.600 -0.004 0.000 1.202 41 E CA -0.256 56.198 56.400 0.090 0.000 0.853 41 E CB 1.579 31.332 29.700 0.087 0.000 1.426 41 E HN 0.758 nan 8.360 nan 0.000 0.387 42 E N 3.198 123.349 120.200 -0.080 0.000 2.127 42 E HA -0.037 4.313 4.350 0.000 0.000 0.295 42 E C 0.207 176.723 176.600 -0.139 0.000 1.155 42 E CA -0.153 56.176 56.400 -0.119 0.000 1.201 42 E CB 0.047 29.705 29.700 -0.071 0.000 1.083 42 E HN 0.396 nan 8.360 nan 0.000 0.472 43 L N 3.194 124.340 121.223 -0.129 0.000 2.784 43 L HA 0.029 4.369 4.340 0.000 0.000 0.247 43 L C 1.405 178.135 176.870 -0.233 0.000 1.162 43 L CA 1.191 55.940 54.840 -0.150 0.000 0.881 43 L CB -1.150 40.822 42.059 -0.145 0.000 1.032 43 L HN 0.744 nan 8.230 nan 0.000 0.446 44 G N -0.275 108.252 108.800 -0.454 0.000 2.581 44 G HA2 -0.373 3.587 3.960 0.000 0.000 0.291 44 G HA3 -0.373 3.587 3.960 0.000 0.000 0.291 44 G C 0.080 174.695 174.900 -0.475 0.000 1.277 44 G CA 0.192 44.767 45.100 -0.874 0.000 0.959 44 G HN 0.310 nan 8.290 nan 0.000 0.554 45 L N 0.676 121.885 121.223 -0.025 0.000 2.410 45 L HA 0.663 5.003 4.340 0.000 0.000 0.273 45 L C 0.624 177.519 176.870 0.040 0.000 1.144 45 L CA -0.266 54.684 54.840 0.183 0.000 0.863 45 L CB 0.133 42.362 42.059 0.283 0.000 1.140 45 L HN 0.694 nan 8.230 nan 0.000 0.463 46 R N 4.238 124.752 120.500 0.024 0.000 2.668 46 R HA 0.355 4.695 4.340 0.000 0.000 0.272 46 R C -1.159 175.108 176.300 -0.054 0.000 1.019 46 R CA -1.021 55.017 56.100 -0.103 0.000 0.894 46 R CB 1.951 32.058 30.300 -0.321 0.000 1.228 46 R HN 0.618 nan 8.270 nan 0.000 0.460 47 R N 2.517 122.981 120.500 -0.060 0.000 2.537 47 R HA 0.212 4.552 4.340 0.000 0.000 0.280 47 R C -0.384 175.883 176.300 -0.056 0.000 1.058 47 R CA -0.023 56.058 56.100 -0.032 0.000 1.057 47 R CB 0.467 30.750 30.300 -0.029 0.000 0.973 47 R HN 0.447 nan 8.270 nan 0.000 0.438 48 L N 3.137 124.341 121.223 -0.031 0.000 2.439 48 L HA 0.323 4.663 4.340 0.000 0.000 0.259 48 L C 1.300 178.109 176.870 -0.101 0.000 1.129 48 L CA -0.377 54.414 54.840 -0.082 0.000 0.803 48 L CB 1.242 43.228 42.059 -0.121 0.000 1.161 48 L HN 0.816 nan 8.230 nan 0.000 0.462 49 A N 1.002 123.726 122.820 -0.161 0.000 1.970 49 A HA 0.035 4.355 4.320 0.000 0.000 0.216 49 A C 0.213 177.824 177.584 0.045 0.000 1.170 49 A CA 0.976 52.986 52.037 -0.046 0.000 0.645 49 A CB -0.146 18.866 19.000 0.020 0.000 0.816 49 A HN 0.689 nan 8.150 nan 0.000 0.447 50 Y N -2.905 117.421 120.300 0.042 0.000 2.544 50 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 50 Y C -3.125 172.800 175.900 0.042 0.000 1.062 50 Y CA -3.443 54.678 58.100 0.036 0.000 1.023 50 Y CB 0.601 39.079 38.460 0.031 0.000 1.308 50 Y HN -0.109 nan 8.280 nan 0.000 0.457 51 P HA 0.145 nan 4.420 nan 0.000 0.262 51 P C -0.564 176.839 177.300 0.171 0.000 1.199 51 P CA 0.602 63.774 63.100 0.120 0.000 0.763 51 P CB 1.090 32.852 31.700 0.103 0.000 0.790 52 I N 2.882 123.503 120.570 0.084 0.000 2.328 52 I HA 0.298 4.468 4.170 0.000 0.000 0.287 52 I C 0.828 176.982 176.117 0.062 0.000 1.012 52 I CA -0.568 60.789 61.300 0.097 0.000 1.195 52 I CB 0.962 38.983 38.000 0.034 0.000 1.350 52 I HN 0.531 nan 8.210 nan 0.000 0.464 53 A N 5.837 128.696 122.820 0.066 0.000 2.905 53 A HA -0.240 4.080 4.320 0.000 0.000 0.260 53 A C 1.238 178.845 177.584 0.039 0.000 1.398 53 A CA 1.189 53.251 52.037 0.042 0.000 0.840 53 A CB -1.345 17.671 19.000 0.028 0.000 1.059 53 A HN 0.829 nan 8.150 nan 0.000 0.647 54 K N -2.317 118.113 120.400 0.049 0.000 3.615 54 K HA -0.167 4.153 4.320 0.000 0.000 0.269 54 K C -0.584 176.039 176.600 0.039 0.000 1.107 54 K CA 1.668 57.981 56.287 0.043 0.000 1.059 54 K CB -2.031 30.488 32.500 0.032 0.000 1.317 54 K HN 0.889 nan 8.250 nan 0.000 0.494 55 D N 2.822 123.245 120.400 0.037 0.000 2.359 55 D HA 0.160 4.800 4.640 0.000 0.000 0.230 55 D C -1.673 174.648 176.300 0.034 0.000 1.118 55 D CA -1.383 52.638 54.000 0.034 0.000 0.844 55 D CB 1.253 42.073 40.800 0.033 0.000 1.059 55 D HN -0.001 nan 8.370 nan 0.000 0.493 56 P HA -0.054 nan 4.420 nan 0.000 0.269 56 P C -0.193 177.125 177.300 0.030 0.000 1.376 56 P CA 0.436 63.549 63.100 0.022 0.000 0.775 56 P CB 0.540 32.254 31.700 0.022 0.000 1.345 57 Q N -0.675 119.157 119.800 0.053 0.000 2.421 57 Q HA 0.687 5.027 4.340 0.000 0.000 0.280 57 Q C -0.510 175.570 176.000 0.133 0.000 1.085 57 Q CA -0.824 55.035 55.803 0.093 0.000 0.807 57 Q CB 2.825 31.612 28.738 0.082 0.000 1.405 57 Q HN 0.045 nan 8.270 nan 0.000 0.419 58 G N 0.634 109.579 108.800 0.243 0.000 2.746 58 G HA2 0.341 4.301 3.960 0.000 0.000 0.297 58 G HA3 0.341 4.301 3.960 0.000 0.000 0.297 58 G C -2.289 172.833 174.900 0.370 0.000 1.426 58 G CA -0.420 44.811 45.100 0.218 0.000 0.989 58 G HN 0.453 nan 8.290 nan 0.000 0.520 59 Y N 2.118 122.477 120.300 0.099 0.000 2.452 59 Y HA 0.574 5.124 4.550 0.000 0.000 0.348 59 Y C -0.481 175.488 175.900 0.114 0.000 0.985 59 Y CA -0.792 57.401 58.100 0.154 0.000 1.214 59 Y CB 0.139 38.641 38.460 0.070 0.000 1.136 59 Y HN 0.312 nan 8.280 nan 0.000 0.523 60 F N 5.407 125.219 119.950 -0.230 0.000 2.375 60 F HA 0.482 5.009 4.527 0.000 0.000 0.333 60 F C -0.788 174.904 175.800 -0.180 0.000 1.104 60 F CA -0.896 57.023 58.000 -0.135 0.000 1.149 60 F CB 0.920 39.859 39.000 -0.101 0.000 1.190 60 F HN 0.203 nan 8.300 nan 0.000 0.533 61 L N 2.931 124.216 121.223 0.103 0.000 2.563 61 L HA 0.191 4.531 4.340 0.000 0.000 0.259 61 L C -1.033 175.862 176.870 0.042 0.000 1.034 61 L CA -0.301 54.548 54.840 0.016 0.000 0.899 61 L CB 0.581 42.721 42.059 0.136 0.000 1.159 61 L HN 0.624 nan 8.230 nan 0.000 0.456 62 W N 3.662 124.878 121.300 -0.141 0.000 2.150 62 W HA 0.457 5.117 4.660 0.000 0.000 0.341 62 W C -1.077 175.316 176.519 -0.210 0.000 1.276 62 W CA 0.224 57.532 57.345 -0.063 0.000 1.238 62 W CB 0.498 29.933 29.460 -0.042 0.000 1.128 62 W HN 0.362 nan 8.180 nan 0.000 0.581 63 Y N 4.185 123.843 120.300 -1.071 0.000 2.307 63 Y HA 0.148 4.698 4.550 0.000 0.000 0.323 63 Y C 0.039 175.215 175.900 -1.207 0.000 1.100 63 Y CA -1.054 56.507 58.100 -0.900 0.000 1.140 63 Y CB 1.206 39.420 38.460 -0.409 0.000 1.159 63 Y HN 0.428 nan 8.280 nan 0.000 0.436 64 Q N 2.075 121.238 119.800 -1.062 0.000 2.368 64 Q HA 0.748 5.088 4.340 0.000 0.000 0.237 64 Q C -1.318 174.561 176.000 -0.201 0.000 0.987 64 Q CA -0.233 55.232 55.803 -0.562 0.000 0.896 64 Q CB 1.597 30.241 28.738 -0.156 0.000 1.241 64 Q HN 0.625 nan 8.270 nan 0.000 0.485 65 V N 1.425 121.287 119.914 -0.087 0.000 2.989 65 V HA 0.284 4.404 4.120 0.000 0.000 0.259 65 V C -2.272 173.821 176.094 -0.001 0.000 1.813 65 V CA -0.646 61.639 62.300 -0.026 0.000 0.939 65 V CB 1.951 33.757 31.823 -0.028 0.000 1.361 65 V HN 0.976 nan 8.190 nan 0.000 0.454 66 E N 6.615 126.818 120.200 0.006 0.000 2.191 66 E HA 0.795 5.145 4.350 0.000 0.000 0.263 66 E C -0.755 175.872 176.600 0.046 0.000 0.881 66 E CA -0.664 55.730 56.400 -0.011 0.000 0.757 66 E CB 1.670 31.355 29.700 -0.025 0.000 1.147 66 E HN 0.869 nan 8.360 nan 0.000 0.414 67 M N 2.319 121.984 119.600 0.109 0.000 2.716 67 M HA 0.651 5.131 4.480 0.000 0.000 0.278 67 M C -2.849 173.554 176.300 0.173 0.000 1.281 67 M CA -2.286 53.101 55.300 0.145 0.000 0.814 67 M CB 2.476 35.182 32.600 0.176 0.000 1.719 67 M HN 0.062 nan 8.290 nan 0.000 0.457 68 P HA 0.097 nan 4.420 nan 0.000 0.281 68 P C 0.174 177.570 177.300 0.161 0.000 1.286 68 P CA 0.092 63.262 63.100 0.117 0.000 0.772 68 P CB 0.666 32.406 31.700 0.067 0.000 0.862 69 E N 4.655 124.973 120.200 0.196 0.000 2.113 69 E HA -0.273 4.077 4.350 0.000 0.000 0.210 69 E C 0.679 177.336 176.600 0.095 0.000 1.040 69 E CA 1.966 58.498 56.400 0.220 0.000 0.847 69 E CB -1.429 28.384 29.700 0.187 0.000 0.755 69 E HN 0.555 nan 8.360 nan 0.000 0.459 70 D N 0.567 121.006 120.400 0.065 0.000 2.368 70 D HA -0.115 4.525 4.640 0.000 0.000 0.250 70 D C 0.985 177.298 176.300 0.021 0.000 1.142 70 D CA 0.289 54.308 54.000 0.031 0.000 0.925 70 D CB -0.041 40.771 40.800 0.019 0.000 0.896 70 D HN 0.191 nan 8.370 nan 0.000 0.525 71 R N -0.315 120.209 120.500 0.040 0.000 2.568 71 R HA 0.074 4.414 4.340 0.000 0.000 0.254 71 R C 2.078 178.446 176.300 0.114 0.000 0.925 71 R CA -0.012 56.131 56.100 0.071 0.000 1.025 71 R CB -0.492 29.857 30.300 0.082 0.000 1.428 71 R HN 0.119 nan 8.270 nan 0.000 0.573 72 V N 2.657 122.561 119.914 -0.018 0.000 2.324 72 V HA -0.288 3.832 4.120 0.000 0.000 0.250 72 V C 1.677 177.700 176.094 -0.119 0.000 1.060 72 V CA 2.072 64.269 62.300 -0.172 0.000 1.042 72 V CB -0.290 31.221 31.823 -0.520 0.000 0.650 72 V HN 0.281 nan 8.190 nan 0.000 0.450 73 N N 0.444 119.102 118.700 -0.070 0.000 2.069 73 N HA -0.177 4.563 4.740 0.000 0.000 0.191 73 N C 1.548 177.062 175.510 0.007 0.000 1.031 73 N CA 2.053 55.078 53.050 -0.042 0.000 0.852 73 N CB -0.579 37.893 38.487 -0.024 0.000 1.018 73 N HN 0.636 nan 8.380 nan 0.000 0.423 74 D N 1.152 121.608 120.400 0.093 0.000 2.149 74 D HA -0.153 4.487 4.640 0.000 0.000 0.198 74 D C 2.159 178.580 176.300 0.202 0.000 0.990 74 D CA 0.498 54.619 54.000 0.202 0.000 0.839 74 D CB -0.309 40.663 40.800 0.286 0.000 0.948 74 D HN 0.159 nan 8.370 nan 0.000 0.460 75 L N 1.312 122.567 121.223 0.053 0.000 1.989 75 L HA -0.153 4.187 4.340 0.000 0.000 0.211 75 L C 2.390 179.084 176.870 -0.293 0.000 1.071 75 L CA 1.916 56.445 54.840 -0.519 0.000 0.749 75 L CB -0.576 41.161 42.059 -0.536 0.000 0.890 75 L HN -0.025 nan 8.230 nan 0.000 0.431 76 A N -0.713 122.001 122.820 -0.178 0.000 1.978 76 A HA -0.269 4.051 4.320 0.000 0.000 0.220 76 A C 2.529 180.055 177.584 -0.096 0.000 1.170 76 A CA 2.005 53.962 52.037 -0.134 0.000 0.636 76 A CB -0.671 18.266 19.000 -0.105 0.000 0.810 76 A HN 0.515 nan 8.150 nan 0.000 0.448 77 R N -0.749 119.712 120.500 -0.065 0.000 2.062 77 R HA -0.124 4.216 4.340 0.000 0.000 0.226 77 R C 2.179 178.453 176.300 -0.044 0.000 1.125 77 R CA 1.562 57.641 56.100 -0.035 0.000 0.966 77 R CB -0.252 30.047 30.300 -0.002 0.000 0.861 77 R HN 0.484 nan 8.270 nan 0.000 0.433 78 E N 0.868 121.036 120.200 -0.053 0.000 2.118 78 E HA -0.172 4.178 4.350 0.000 0.000 0.195 78 E C 1.922 178.457 176.600 -0.108 0.000 0.992 78 E CA 1.431 57.793 56.400 -0.063 0.000 0.804 78 E CB -0.216 29.425 29.700 -0.098 0.000 0.741 78 E HN 0.384 nan 8.360 nan 0.000 0.458 79 L N -0.613 120.518 121.223 -0.153 0.000 2.049 79 L HA 0.021 4.361 4.340 0.000 0.000 0.203 79 L C 2.580 179.399 176.870 -0.085 0.000 1.074 79 L CA 1.076 55.834 54.840 -0.136 0.000 0.749 79 L CB -0.504 41.457 42.059 -0.163 0.000 0.907 79 L HN -0.001 nan 8.230 nan 0.000 0.439 80 R N 0.406 120.862 120.500 -0.074 0.000 2.417 80 R HA -0.118 4.222 4.340 0.000 0.000 0.220 80 R C 1.911 178.189 176.300 -0.037 0.000 1.128 80 R CA 0.521 56.591 56.100 -0.050 0.000 1.048 80 R CB -0.423 29.851 30.300 -0.043 0.000 0.835 80 R HN 0.418 nan 8.270 nan 0.000 0.483 81 I N 0.934 121.482 120.570 -0.037 0.000 2.036 81 I HA -0.274 3.896 4.170 0.000 0.000 0.231 81 I C 0.689 176.793 176.117 -0.022 0.000 1.044 81 I CA 0.904 62.189 61.300 -0.025 0.000 1.315 81 I CB -0.410 37.576 38.000 -0.022 0.000 1.051 81 I HN 0.097 nan 8.210 nan 0.000 0.391 82 R N 2.538 123.023 120.500 -0.024 0.000 2.547 82 R HA -0.142 4.198 4.340 0.000 0.000 0.269 82 R C 0.513 176.802 176.300 -0.018 0.000 0.968 82 R CA 0.351 56.440 56.100 -0.020 0.000 1.101 82 R CB -0.596 29.691 30.300 -0.022 0.000 0.898 82 R HN 0.365 nan 8.270 nan 0.000 0.416 83 D N 1.930 122.321 120.400 -0.014 0.000 2.117 83 D HA -0.129 4.511 4.640 0.000 0.000 0.197 83 D C 1.346 177.638 176.300 -0.013 0.000 0.987 83 D CA 1.143 55.137 54.000 -0.011 0.000 0.829 83 D CB 0.010 40.805 40.800 -0.008 0.000 0.961 83 D HN 0.469 nan 8.370 nan 0.000 0.460 84 N N 0.477 119.168 118.700 -0.014 0.000 2.069 84 N HA -0.102 4.638 4.740 0.000 0.000 0.191 84 N C 0.404 175.904 175.510 -0.017 0.000 1.031 84 N CA 0.418 53.459 53.050 -0.014 0.000 0.852 84 N CB -0.304 38.174 38.487 -0.015 0.000 1.018 84 N HN 0.078 nan 8.380 nan 0.000 0.423 85 V N 2.529 122.431 119.914 -0.021 0.000 2.458 85 V HA -0.029 4.091 4.120 0.000 0.000 0.287 85 V C 1.320 177.393 176.094 -0.035 0.000 1.009 85 V CA 0.597 62.879 62.300 -0.031 0.000 1.091 85 V CB 0.182 31.983 31.823 -0.037 0.000 0.960 85 V HN 0.235 nan 8.190 nan 0.000 0.476 86 R N 3.550 124.021 120.500 -0.048 0.000 2.476 86 R HA 0.369 4.709 4.340 0.000 0.000 0.276 86 R C 0.101 176.369 176.300 -0.052 0.000 0.941 86 R CA -0.285 55.788 56.100 -0.044 0.000 1.088 86 R CB 0.659 30.934 30.300 -0.042 0.000 1.216 86 R HN 0.533 nan 8.270 nan 0.000 0.533 87 R N -0.320 120.139 120.500 -0.069 0.000 2.739 87 R HA 0.227 4.567 4.340 0.000 0.000 0.266 87 R C -1.201 175.061 176.300 -0.063 0.000 1.044 87 R CA -0.520 55.542 56.100 -0.062 0.000 0.885 87 R CB 2.087 32.333 30.300 -0.092 0.000 1.260 87 R HN -0.139 nan 8.270 nan 0.000 0.477 88 V N 1.722 121.609 119.914 -0.045 0.000 3.342 88 V HA 0.172 4.292 4.120 0.000 0.000 0.494 88 V C 0.209 176.283 176.094 -0.034 0.000 1.598 88 V CA -0.447 61.823 62.300 -0.049 0.000 1.948 88 V CB 0.826 32.606 31.823 -0.071 0.000 1.274 88 V HN 0.715 nan 8.190 nan 0.000 0.650 89 M N 1.981 121.577 119.600 -0.006 0.000 2.338 89 M HA 0.239 4.719 4.480 0.000 0.000 0.360 89 M C -0.853 175.457 176.300 0.017 0.000 1.547 89 M CA 1.106 56.416 55.300 0.016 0.000 1.001 89 M CB 0.504 33.135 32.600 0.053 0.000 2.008 89 M HN 0.191 nan 8.290 nan 0.000 0.464 90 V N 6.102 126.012 119.914 -0.007 0.000 2.628 90 V HA 0.752 4.872 4.120 0.000 0.000 0.306 90 V C -0.534 175.578 176.094 0.030 0.000 1.045 90 V CA -0.689 61.599 62.300 -0.018 0.000 0.905 90 V CB 2.072 33.824 31.823 -0.119 0.000 0.997 90 V HN 0.717 nan 8.190 nan 0.000 0.436 91 V N 3.016 122.993 119.914 0.105 0.000 2.971 91 V HA 0.433 4.553 4.120 0.000 0.000 0.309 91 V C -0.391 175.884 176.094 0.303 0.000 1.130 91 V CA -1.256 61.143 62.300 0.166 0.000 0.964 91 V CB 2.275 34.190 31.823 0.154 0.000 1.029 91 V HN 0.860 nan 8.190 nan 0.000 0.427 92 K N 1.989 122.575 120.400 0.310 0.000 2.349 92 K HA 0.347 4.667 4.320 0.000 0.000 0.288 92 K C 0.266 176.944 176.600 0.131 0.000 1.058 92 K CA 0.016 56.468 56.287 0.275 0.000 0.953 92 K CB 0.595 33.214 32.500 0.200 0.000 0.997 92 K HN 0.778 nan 8.250 nan 0.000 0.477 93 S N 3.248 118.993 115.700 0.075 0.000 2.558 93 S HA -0.021 4.449 4.470 0.000 0.000 0.287 93 S C -0.299 174.341 174.600 0.067 0.000 1.321 93 S CA -0.038 58.218 58.200 0.093 0.000 1.048 93 S CB 0.562 63.807 63.200 0.075 0.000 0.844 93 S HN 0.592 nan 8.310 nan 0.000 0.512 94 Q N 0.748 120.601 119.800 0.088 0.000 2.495 94 Q HA 0.327 4.667 4.340 0.000 0.000 0.287 94 Q C -1.080 174.964 176.000 0.072 0.000 1.078 94 Q CA -0.842 55.003 55.803 0.071 0.000 0.793 94 Q CB 1.957 30.738 28.738 0.072 0.000 1.459 94 Q HN 0.632 nan 8.270 nan 0.000 0.422 95 E N 1.413 121.654 120.200 0.068 0.000 2.301 95 E HA 0.291 4.641 4.350 0.000 0.000 0.275 95 E C -2.303 174.349 176.600 0.087 0.000 1.030 95 E CA -1.730 54.709 56.400 0.066 0.000 0.852 95 E CB 0.195 29.931 29.700 0.060 0.000 1.060 95 E HN 0.205 nan 8.360 nan 0.000 0.401 96 P HA -0.010 nan 4.420 nan 0.000 0.271 96 P C -1.253 176.115 177.300 0.112 0.000 1.226 96 P CA 0.019 63.166 63.100 0.079 0.000 0.765 96 P CB 0.151 31.868 31.700 0.030 0.000 0.835 97 F N 5.199 125.151 119.950 0.002 0.000 2.351 97 F HA 0.307 4.834 4.527 0.000 0.000 0.362 97 F C -0.716 175.082 175.800 -0.002 0.000 1.131 97 F CA -0.763 57.239 58.000 0.002 0.000 1.187 97 F CB -0.001 39.002 39.000 0.006 0.000 1.434 97 F HN 0.076 nan 8.300 nan 0.000 0.553 98 L N 5.445 126.533 121.223 -0.224 0.000 2.350 98 L HA 0.617 4.957 4.340 0.000 0.000 0.275 98 L C 0.298 177.024 176.870 -0.241 0.000 1.099 98 L CA -0.302 54.442 54.840 -0.160 0.000 0.808 98 L CB 1.071 43.060 42.059 -0.116 0.000 1.149 98 L HN 0.612 nan 8.230 nan 0.000 0.442 99 A N 2.241 125.001 122.820 -0.101 0.000 2.312 99 A HA 0.580 4.900 4.320 0.000 0.000 0.328 99 A C 0.213 177.760 177.584 -0.062 0.000 1.158 99 A CA -0.482 51.511 52.037 -0.073 0.000 0.821 99 A CB 0.072 19.078 19.000 0.010 0.000 1.170 99 A HN 0.918 nan 8.150 nan 0.000 0.490 100 N N -0.959 117.707 118.700 -0.058 0.000 2.771 100 N HA -0.149 4.591 4.740 0.000 0.000 0.249 100 N C 0.144 175.620 175.510 -0.057 0.000 1.069 100 N CA 0.121 53.144 53.050 -0.045 0.000 0.688 100 N CB -1.042 37.427 38.487 -0.030 0.000 0.928 100 N HN 1.077 nan 8.380 nan 0.000 0.551 101 A N 0.000 122.773 122.820 -0.078 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486