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 3knj_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 I N 1.463 122.030 120.570 -0.006 0.000 2.595 3 I HA 0.378 4.548 4.170 0.000 0.000 0.276 3 I C -0.167 175.949 176.117 -0.003 0.000 1.109 3 I CA -0.323 60.975 61.300 -0.003 0.000 1.084 3 I CB 0.573 38.570 38.000 -0.006 0.000 1.206 3 I HN 0.125 nan 8.210 nan 0.000 0.486 4 T N 2.272 116.825 114.554 -0.001 0.000 2.933 4 T HA 0.061 4.411 4.350 0.000 0.000 0.306 4 T C 1.357 176.056 174.700 -0.002 0.000 1.045 4 T CA 0.308 62.407 62.100 -0.002 0.000 1.143 4 T CB 0.863 69.731 68.868 -0.001 0.000 1.003 4 T HN 0.842 nan 8.240 nan 0.000 0.540 5 K N 1.980 122.378 120.400 -0.004 0.000 2.218 5 K HA -0.215 4.105 4.320 0.000 0.000 0.205 5 K C 1.538 178.135 176.600 -0.005 0.000 1.046 5 K CA 1.566 57.850 56.287 -0.005 0.000 0.933 5 K CB -0.175 32.321 32.500 -0.006 0.000 0.728 5 K HN 0.614 nan 8.250 nan 0.000 0.454 6 E N 1.837 122.034 120.200 -0.004 0.000 1.996 6 E HA -0.149 4.201 4.350 0.000 0.000 0.197 6 E C 1.935 178.533 176.600 -0.003 0.000 1.002 6 E CA 1.541 57.938 56.400 -0.005 0.000 0.840 6 E CB -0.380 29.317 29.700 -0.005 0.000 0.786 6 E HN 0.360 nan 8.360 nan 0.000 0.469 7 E N 0.574 120.773 120.200 -0.000 0.000 2.164 7 E HA -0.334 4.016 4.350 0.000 0.000 0.206 7 E C 2.025 178.630 176.600 0.009 0.000 1.032 7 E CA 1.731 58.134 56.400 0.004 0.000 0.832 7 E CB -0.140 29.564 29.700 0.006 0.000 0.742 7 E HN 0.090 nan 8.360 nan 0.000 0.460 8 K N 0.285 120.688 120.400 0.006 0.000 2.009 8 K HA -0.227 4.093 4.320 0.000 0.000 0.210 8 K C 2.347 178.952 176.600 0.009 0.000 1.049 8 K CA 1.465 57.757 56.287 0.008 0.000 0.929 8 K CB 0.088 32.589 32.500 0.001 0.000 0.714 8 K HN 0.021 nan 8.250 nan 0.000 0.440 9 Q N 0.930 120.730 119.800 -0.001 0.000 2.061 9 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 9 Q C 1.983 177.977 176.000 -0.009 0.000 0.984 9 Q CA 2.175 57.974 55.803 -0.008 0.000 0.846 9 Q CB -0.257 28.473 28.738 -0.013 0.000 0.902 9 Q HN 0.397 nan 8.270 nan 0.000 0.421 10 K N 0.014 120.408 120.400 -0.009 0.000 2.103 10 K HA -0.104 4.216 4.320 0.000 0.000 0.207 10 K C 1.942 178.535 176.600 -0.012 0.000 1.048 10 K CA 1.537 57.813 56.287 -0.018 0.000 0.930 10 K CB -1.058 31.431 32.500 -0.017 0.000 0.716 10 K HN -0.034 nan 8.250 nan 0.000 0.444 11 V N 1.573 121.501 119.914 0.023 0.000 2.287 11 V HA -0.253 3.867 4.120 0.000 0.000 0.248 11 V C 2.348 178.501 176.094 0.099 0.000 1.053 11 V CA 1.952 64.302 62.300 0.084 0.000 1.027 11 V CB -0.488 31.395 31.823 0.101 0.000 0.646 11 V HN 0.324 nan 8.190 nan 0.000 0.447 12 I N -0.127 120.473 120.570 0.050 0.000 2.036 12 I HA -0.288 3.882 4.170 0.000 0.000 0.231 12 I C 1.768 177.880 176.117 -0.009 0.000 1.044 12 I CA 1.438 62.756 61.300 0.031 0.000 1.315 12 I CB -0.622 37.374 38.000 -0.006 0.000 1.051 12 I HN 0.287 nan 8.210 nan 0.000 0.391 13 Q N 0.916 120.690 119.800 -0.044 0.000 2.035 13 Q HA -0.168 4.172 4.340 0.000 0.000 0.144 13 Q C 0.627 176.573 176.000 -0.089 0.000 0.747 13 Q CA 0.457 56.218 55.803 -0.070 0.000 1.045 13 Q CB -0.209 28.491 28.738 -0.063 0.000 1.384 13 Q HN 0.432 nan 8.270 nan 0.000 0.354 14 E N -1.099 119.037 120.200 -0.107 0.000 3.027 14 E HA 0.050 4.400 4.350 0.000 0.000 0.221 14 E C 0.211 176.608 176.600 -0.339 0.000 1.070 14 E CA 0.132 56.387 56.400 -0.243 0.000 1.705 14 E CB -0.307 29.203 29.700 -0.318 0.000 1.998 14 E HN 0.298 nan 8.360 nan 0.000 0.976 15 F N 1.435 121.368 119.950 -0.029 0.000 2.731 15 F HA 0.558 5.085 4.527 0.000 0.000 0.298 15 F C 0.905 176.693 175.800 -0.020 0.000 1.106 15 F CA 0.064 58.052 58.000 -0.020 0.000 1.329 15 F CB 0.679 39.667 39.000 -0.019 0.000 1.100 15 F HN 0.056 nan 8.300 nan 0.000 0.592 16 A N 0.837 123.711 122.820 0.090 0.000 2.462 16 A HA 0.186 4.506 4.320 0.000 0.000 0.243 16 A C 1.356 178.955 177.584 0.025 0.000 1.076 16 A CA -0.417 51.629 52.037 0.014 0.000 0.773 16 A CB 0.476 19.412 19.000 -0.106 0.000 1.010 16 A HN 0.245 nan 8.150 nan 0.000 0.493 17 R N 0.741 121.289 120.500 0.081 0.000 2.073 17 R HA 0.011 4.351 4.340 0.000 0.000 0.229 17 R C 0.057 176.486 176.300 0.215 0.000 1.120 17 R CA 1.265 57.464 56.100 0.165 0.000 0.967 17 R CB -0.471 29.978 30.300 0.248 0.000 0.862 17 R HN 0.815 nan 8.270 nan 0.000 0.436 18 F N -1.233 118.730 119.950 0.023 0.000 2.613 18 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 18 F C -2.793 173.014 175.800 0.012 0.000 1.075 18 F CA -3.381 54.628 58.000 0.015 0.000 0.945 18 F CB 1.126 40.135 39.000 0.015 0.000 1.310 18 F HN -0.316 nan 8.300 nan 0.000 0.467 19 P HA 0.239 nan 4.420 nan 0.000 0.248 19 P C 0.451 177.587 177.300 -0.274 0.000 1.550 19 P CA 1.247 64.265 63.100 -0.136 0.000 1.252 19 P CB -0.035 31.680 31.700 0.025 0.000 1.869 20 G N 1.694 110.075 108.800 -0.698 0.000 3.617 20 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 20 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 20 G C -0.024 174.410 174.900 -0.776 0.000 0.967 20 G CA -0.512 44.240 45.100 -0.581 0.000 0.878 20 G HN 0.438 nan 8.290 nan 0.000 0.439 21 D N 2.617 122.088 120.400 -1.548 0.000 2.659 21 D HA 0.205 4.845 4.640 0.000 0.000 0.275 21 D C 1.800 177.944 176.300 -0.260 0.000 1.407 21 D CA 1.222 54.813 54.000 -0.681 0.000 1.033 21 D CB 0.573 41.105 40.800 -0.447 0.000 1.139 21 D HN 0.385 nan 8.370 nan 0.000 0.565 22 T N 0.712 115.197 114.554 -0.114 0.000 2.953 22 T HA 0.192 4.542 4.350 0.000 0.000 0.247 22 T C 1.498 176.184 174.700 -0.022 0.000 1.029 22 T CA 0.435 62.500 62.100 -0.059 0.000 1.144 22 T CB -0.244 68.607 68.868 -0.029 0.000 0.870 22 T HN 0.321 nan 8.240 nan 0.000 0.446 23 G N 0.901 109.704 108.800 0.006 0.000 2.908 23 G HA2 0.401 4.361 3.960 0.000 0.000 0.188 23 G HA3 0.401 4.361 3.960 0.000 0.000 0.188 23 G C 0.145 175.056 174.900 0.018 0.000 1.903 23 G CA 0.497 45.602 45.100 0.009 0.000 0.883 23 G HN 0.940 nan 8.290 nan 0.000 0.515 24 S N -3.123 112.598 115.700 0.035 0.000 3.294 24 S HA -0.168 4.302 4.470 0.000 0.000 0.853 24 S C 1.104 175.714 174.600 0.016 0.000 1.111 24 S CA 0.843 59.073 58.200 0.049 0.000 1.104 24 S CB -1.197 62.050 63.200 0.078 0.000 0.765 24 S HN 0.803 nan 8.310 nan 0.000 0.265 25 T N 4.373 118.941 114.554 0.024 0.000 2.915 25 T HA -0.065 4.285 4.350 0.000 0.000 0.269 25 T C 1.657 176.369 174.700 0.019 0.000 1.071 25 T CA 1.528 63.632 62.100 0.007 0.000 1.132 25 T CB -0.251 68.659 68.868 0.069 0.000 0.878 25 T HN 0.604 nan 8.240 nan 0.000 0.479 26 E N 1.084 121.309 120.200 0.041 0.000 1.987 26 E HA -0.053 4.297 4.350 0.000 0.000 0.200 26 E C 2.414 178.995 176.600 -0.031 0.000 0.990 26 E CA 0.664 57.077 56.400 0.022 0.000 0.859 26 E CB -0.978 28.777 29.700 0.091 0.000 0.805 26 E HN 0.150 nan 8.360 nan 0.000 0.499 27 V N 1.689 121.616 119.914 0.023 0.000 2.495 27 V HA -0.323 3.797 4.120 0.000 0.000 0.260 27 V C 2.494 178.569 176.094 -0.033 0.000 1.097 27 V CA 2.004 64.313 62.300 0.015 0.000 1.105 27 V CB -0.573 31.272 31.823 0.037 0.000 0.678 27 V HN 0.331 nan 8.190 nan 0.000 0.469 28 Q N -1.402 118.375 119.800 -0.039 0.000 2.083 28 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 28 Q C 2.296 178.254 176.000 -0.069 0.000 0.969 28 Q CA 1.699 57.473 55.803 -0.047 0.000 0.838 28 Q CB -0.115 28.595 28.738 -0.047 0.000 0.900 28 Q HN 0.561 nan 8.270 nan 0.000 0.436 29 V N 0.700 120.559 119.914 -0.092 0.000 2.214 29 V HA -0.337 3.783 4.120 0.000 0.000 0.245 29 V C 2.244 178.237 176.094 -0.168 0.000 1.047 29 V CA 2.029 64.257 62.300 -0.120 0.000 0.998 29 V CB -1.063 30.675 31.823 -0.141 0.000 0.633 29 V HN 0.493 nan 8.190 nan 0.000 0.446 30 A N -0.628 122.023 122.820 -0.281 0.000 1.915 30 A HA -0.284 4.036 4.320 0.000 0.000 0.220 30 A C 2.105 179.606 177.584 -0.139 0.000 1.198 30 A CA 2.466 54.298 52.037 -0.343 0.000 0.647 30 A CB -0.797 17.847 19.000 -0.594 0.000 0.825 30 A HN 0.456 nan 8.150 nan 0.000 0.456 31 L N -0.861 120.313 121.223 -0.081 0.000 2.456 31 L HA -0.037 4.303 4.340 0.000 0.000 0.224 31 L C 2.139 178.984 176.870 -0.041 0.000 1.148 31 L CA 1.113 55.932 54.840 -0.036 0.000 0.825 31 L CB -0.274 41.772 42.059 -0.021 0.000 0.937 31 L HN 0.422 nan 8.230 nan 0.000 0.450 32 L N -2.619 118.568 121.223 -0.059 0.000 2.200 32 L HA -0.042 4.298 4.340 0.000 0.000 0.200 32 L C 2.219 179.058 176.870 -0.051 0.000 1.072 32 L CA 0.857 55.668 54.840 -0.050 0.000 0.787 32 L CB -0.912 41.116 42.059 -0.052 0.000 0.957 32 L HN 0.036 nan 8.230 nan 0.000 0.459 33 T N 1.029 115.540 114.554 -0.070 0.000 2.778 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.780 176.455 174.700 -0.041 0.000 1.050 33 T CA 1.495 63.556 62.100 -0.064 0.000 1.137 33 T CB -0.249 68.560 68.868 -0.098 0.000 0.860 33 T HN 0.087 nan 8.240 nan 0.000 0.468 34 L N 0.908 122.110 121.223 -0.034 0.000 2.109 34 L HA 0.194 4.534 4.340 0.000 0.000 0.207 34 L C 2.289 179.152 176.870 -0.012 0.000 1.086 34 L CA 1.588 56.421 54.840 -0.012 0.000 0.760 34 L CB -0.522 41.538 42.059 0.003 0.000 0.910 34 L HN -0.008 nan 8.230 nan 0.000 0.437 35 R N -0.866 119.622 120.500 -0.020 0.000 2.280 35 R HA 0.025 4.365 4.340 0.000 0.000 0.207 35 R C 2.008 178.295 176.300 -0.022 0.000 1.043 35 R CA 0.718 56.805 56.100 -0.021 0.000 1.006 35 R CB -0.080 30.205 30.300 -0.025 0.000 0.885 35 R HN 0.439 nan 8.270 nan 0.000 0.467 36 I N 0.356 120.913 120.570 -0.023 0.000 2.201 36 I HA -0.248 3.922 4.170 0.000 0.000 0.233 36 I C 1.521 177.632 176.117 -0.011 0.000 1.067 36 I CA 1.256 62.542 61.300 -0.023 0.000 1.354 36 I CB -0.465 37.517 38.000 -0.029 0.000 1.108 36 I HN 0.266 nan 8.210 nan 0.000 0.411 37 N N 0.718 119.413 118.700 -0.008 0.000 2.027 37 N HA -0.266 4.474 4.740 0.000 0.000 0.200 37 N C 1.944 177.462 175.510 0.013 0.000 1.042 37 N CA 1.227 54.279 53.050 0.002 0.000 0.871 37 N CB -0.294 38.195 38.487 0.003 0.000 1.063 37 N HN 0.224 nan 8.380 nan 0.000 0.438 38 R N 1.127 121.633 120.500 0.011 0.000 2.196 38 R HA -0.205 4.135 4.340 0.000 0.000 0.244 38 R C 2.286 178.606 176.300 0.033 0.000 1.121 38 R CA 1.302 57.412 56.100 0.018 0.000 0.930 38 R CB -1.376 28.927 30.300 0.004 0.000 0.890 38 R HN 0.387 nan 8.270 nan 0.000 0.435 39 L N 0.647 121.881 121.223 0.018 0.000 1.989 39 L HA -0.236 4.104 4.340 0.000 0.000 0.211 39 L C 2.561 179.478 176.870 0.079 0.000 1.071 39 L CA 2.245 57.105 54.840 0.034 0.000 0.749 39 L CB -0.861 41.197 42.059 -0.002 0.000 0.890 39 L HN 0.315 nan 8.230 nan 0.000 0.431 40 S N -0.208 115.515 115.700 0.038 0.000 2.378 40 S HA -0.306 4.164 4.470 0.000 0.000 0.229 40 S C 1.707 176.340 174.600 0.054 0.000 1.052 40 S CA 2.209 60.430 58.200 0.035 0.000 1.084 40 S CB -0.237 62.971 63.200 0.013 0.000 0.950 40 S HN 0.505 nan 8.310 nan 0.000 0.440 41 E N -0.655 119.576 120.200 0.053 0.000 2.268 41 E HA -0.044 4.306 4.350 0.000 0.000 0.195 41 E C 1.716 178.342 176.600 0.043 0.000 0.995 41 E CA 1.042 57.463 56.400 0.036 0.000 0.836 41 E CB -0.276 29.442 29.700 0.028 0.000 0.763 41 E HN 0.863 nan 8.360 nan 0.000 0.491 42 H N -0.114 118.957 119.070 0.002 0.000 2.333 42 H HA 0.003 4.559 4.556 0.000 0.000 0.302 42 H C 1.661 176.994 175.328 0.007 0.000 1.075 42 H CA 1.568 57.631 56.048 0.024 0.000 1.348 42 H CB -0.071 29.750 29.762 0.099 0.000 1.393 42 H HN 0.108 nan 8.280 nan 0.000 0.509 43 L N 0.371 121.624 121.223 0.050 0.000 2.046 43 L HA -0.143 4.197 4.340 0.000 0.000 0.208 43 L C 2.625 179.465 176.870 -0.049 0.000 1.077 43 L CA 1.675 56.532 54.840 0.029 0.000 0.747 43 L CB -0.622 41.533 42.059 0.159 0.000 0.896 43 L HN 0.268 nan 8.230 nan 0.000 0.432 44 K N 0.203 120.583 120.400 -0.033 0.000 2.189 44 K HA -0.223 4.097 4.320 0.000 0.000 0.207 44 K C 1.658 178.190 176.600 -0.113 0.000 1.046 44 K CA 1.685 57.945 56.287 -0.045 0.000 0.928 44 K CB 0.017 32.496 32.500 -0.034 0.000 0.720 44 K HN 0.146 nan 8.250 nan 0.000 0.458 45 V N 0.121 119.890 119.914 -0.243 0.000 2.523 45 V HA -0.087 4.033 4.120 0.000 0.000 0.226 45 V C 0.324 176.204 176.094 -0.356 0.000 1.107 45 V CA 0.787 62.861 62.300 -0.377 0.000 1.121 45 V CB -0.548 30.867 31.823 -0.680 0.000 0.753 45 V HN 0.319 nan 8.190 nan 0.000 0.497 46 H N 2.324 121.261 119.070 -0.221 0.000 3.901 46 H HA 0.075 4.631 4.556 0.000 0.000 0.233 46 H C 0.913 176.162 175.328 -0.132 0.000 1.479 46 H CA -0.056 55.869 56.048 -0.205 0.000 1.555 46 H CB -0.421 29.150 29.762 -0.317 0.000 1.802 46 H HN 0.435 nan 8.280 nan 0.000 0.666 47 K N 1.393 121.787 120.400 -0.009 0.000 2.551 47 K HA 0.002 4.322 4.320 0.000 0.000 0.192 47 K C 0.655 177.259 176.600 0.005 0.000 1.027 47 K CA 0.359 56.667 56.287 0.037 0.000 1.059 47 K CB 0.374 32.900 32.500 0.044 0.000 0.831 47 K HN 0.299 nan 8.250 nan 0.000 0.508 48 K N 1.498 121.813 120.400 -0.141 0.000 2.478 48 K HA 0.040 4.360 4.320 0.000 0.000 0.205 48 K C -0.640 175.593 176.600 -0.611 0.000 1.033 48 K CA 0.082 56.108 56.287 -0.436 0.000 1.091 48 K CB 0.562 32.945 32.500 -0.195 0.000 0.844 48 K HN 0.056 nan 8.250 nan 0.000 0.507 49 D N 0.707 120.902 120.400 -0.342 0.000 2.638 49 D HA 0.049 4.689 4.640 0.000 0.000 0.245 49 D C 0.509 176.823 176.300 0.025 0.000 1.176 49 D CA -0.190 53.728 54.000 -0.136 0.000 0.996 49 D CB 0.188 41.009 40.800 0.035 0.000 1.012 49 D HN 0.034 nan 8.370 nan 0.000 0.515 50 H N 0.861 120.018 119.070 0.145 0.000 2.543 50 H HA 0.064 4.620 4.556 0.000 0.000 0.269 50 H C 0.684 176.176 175.328 0.274 0.000 1.005 50 H CA 0.410 56.548 56.048 0.152 0.000 1.146 50 H CB 0.220 30.021 29.762 0.065 0.000 1.353 50 H HN 0.489 nan 8.280 nan 0.000 0.595 51 H N -0.185 118.981 119.070 0.160 0.000 2.334 51 H HA 0.103 4.659 4.556 0.000 0.000 0.315 51 H C 2.120 177.527 175.328 0.133 0.000 1.056 51 H CA 1.261 57.382 56.048 0.121 0.000 1.418 51 H CB 0.186 29.989 29.762 0.068 0.000 1.464 51 H HN 0.063 nan 8.280 nan 0.000 0.587 52 S N 0.401 116.266 115.700 0.275 0.000 2.442 52 S HA -0.194 4.276 4.470 0.000 0.000 0.236 52 S C 1.926 176.644 174.600 0.196 0.000 1.007 52 S CA 1.032 59.343 58.200 0.186 0.000 0.965 52 S CB -0.239 63.069 63.200 0.180 0.000 0.773 52 S HN 0.509 nan 8.310 nan 0.000 0.504 53 H N 2.657 121.824 119.070 0.161 0.000 2.276 53 H HA -0.060 4.496 4.556 0.000 0.000 0.301 53 H C 2.369 177.750 175.328 0.088 0.000 1.073 53 H CA 2.089 58.221 56.048 0.140 0.000 1.311 53 H CB -0.214 29.659 29.762 0.185 0.000 1.379 53 H HN 0.325 nan 8.280 nan 0.000 0.494 54 R N 1.103 121.797 120.500 0.323 0.000 2.185 54 R HA -0.075 4.265 4.340 0.000 0.000 0.247 54 R C 2.473 178.814 176.300 0.069 0.000 1.159 54 R CA 1.812 58.020 56.100 0.181 0.000 0.988 54 R CB -1.373 28.979 30.300 0.087 0.000 0.871 54 R HN 0.364 nan 8.270 nan 0.000 0.458 55 G N 0.832 109.666 108.800 0.058 0.000 2.402 55 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 55 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 55 G C 1.248 176.138 174.900 -0.016 0.000 1.162 55 G CA 0.721 45.832 45.100 0.018 0.000 0.777 55 G HN 0.328 nan 8.290 nan 0.000 0.539 56 L N 0.969 122.160 121.223 -0.053 0.000 1.943 56 L HA 0.003 4.343 4.340 0.000 0.000 0.215 56 L C 2.810 179.626 176.870 -0.089 0.000 1.074 56 L CA 1.495 56.273 54.840 -0.104 0.000 0.759 56 L CB -0.985 40.940 42.059 -0.222 0.000 0.888 56 L HN 0.226 nan 8.230 nan 0.000 0.433 57 L N -1.215 119.944 121.223 -0.108 0.000 2.030 57 L HA -0.391 3.949 4.340 0.000 0.000 0.222 57 L C 2.668 179.527 176.870 -0.018 0.000 1.082 57 L CA 2.416 57.233 54.840 -0.039 0.000 0.785 57 L CB -0.807 41.270 42.059 0.030 0.000 0.895 57 L HN 0.432 nan 8.230 nan 0.000 0.439 58 M N -1.155 118.439 119.600 -0.010 0.000 2.082 58 M HA -0.296 4.184 4.480 0.000 0.000 0.258 58 M C 2.433 178.723 176.300 -0.016 0.000 1.071 58 M CA 2.025 57.320 55.300 -0.009 0.000 1.103 58 M CB -0.462 32.134 32.600 -0.006 0.000 1.307 58 M HN 0.235 nan 8.290 nan 0.000 0.409 59 M N -0.146 119.440 119.600 -0.023 0.000 2.082 59 M HA -0.233 4.247 4.480 0.000 0.000 0.258 59 M C 2.197 178.481 176.300 -0.025 0.000 1.071 59 M CA 1.842 57.126 55.300 -0.026 0.000 1.103 59 M CB -0.921 31.660 32.600 -0.031 0.000 1.307 59 M HN 0.142 nan 8.290 nan 0.000 0.409 60 V N 0.566 120.462 119.914 -0.029 0.000 2.277 60 V HA -0.316 3.804 4.120 0.000 0.000 0.255 60 V C 2.507 178.594 176.094 -0.012 0.000 1.074 60 V CA 2.278 64.564 62.300 -0.023 0.000 1.058 60 V CB -2.291 29.516 31.823 -0.026 0.000 0.656 60 V HN 0.717 nan 8.190 nan 0.000 0.449 61 G N -1.252 107.543 108.800 -0.008 0.000 2.514 61 G HA2 -0.397 3.563 3.960 0.000 0.000 0.217 61 G HA3 -0.397 3.563 3.960 0.000 0.000 0.217 61 G C 1.487 176.386 174.900 -0.001 0.000 1.198 61 G CA 1.215 46.315 45.100 -0.001 0.000 0.780 61 G HN 0.534 nan 8.290 nan 0.000 0.565 62 Q N -0.247 119.548 119.800 -0.008 0.000 2.156 62 Q HA -0.186 4.154 4.340 0.000 0.000 0.211 62 Q C 2.608 178.601 176.000 -0.011 0.000 0.995 62 Q CA 2.002 57.797 55.803 -0.013 0.000 0.877 62 Q CB -0.159 28.567 28.738 -0.020 0.000 0.920 62 Q HN 0.522 nan 8.270 nan 0.000 0.416 63 R N -0.349 120.144 120.500 -0.012 0.000 2.096 63 R HA -0.202 4.138 4.340 0.000 0.000 0.229 63 R C 2.414 178.723 176.300 0.015 0.000 1.134 63 R CA 1.873 57.967 56.100 -0.010 0.000 0.917 63 R CB -0.331 29.957 30.300 -0.020 0.000 0.832 63 R HN 0.223 nan 8.270 nan 0.000 0.430 64 R N 0.382 120.894 120.500 0.020 0.000 2.162 64 R HA -0.285 4.055 4.340 0.000 0.000 0.245 64 R C 2.217 178.546 176.300 0.049 0.000 1.129 64 R CA 2.566 58.689 56.100 0.038 0.000 0.940 64 R CB -0.249 30.067 30.300 0.027 0.000 0.875 64 R HN 0.110 nan 8.270 nan 0.000 0.437 65 R N 0.065 120.586 120.500 0.035 0.000 2.094 65 R HA -0.125 4.215 4.340 0.000 0.000 0.239 65 R C 2.213 178.555 176.300 0.069 0.000 1.137 65 R CA 1.498 57.624 56.100 0.044 0.000 0.943 65 R CB -0.762 29.550 30.300 0.021 0.000 0.850 65 R HN 0.248 nan 8.270 nan 0.000 0.433 66 L N 0.176 121.423 121.223 0.041 0.000 2.201 66 L HA -0.043 4.297 4.340 0.000 0.000 0.212 66 L C 2.096 179.042 176.870 0.127 0.000 1.105 66 L CA 1.374 56.240 54.840 0.045 0.000 0.775 66 L CB -0.985 41.068 42.059 -0.010 0.000 0.913 66 L HN 0.236 nan 8.230 nan 0.000 0.440 67 L N -0.812 120.484 121.223 0.121 0.000 2.023 67 L HA -0.215 4.125 4.340 0.000 0.000 0.205 67 L C 2.818 179.806 176.870 0.196 0.000 1.073 67 L CA 1.073 56.031 54.840 0.196 0.000 0.745 67 L CB -0.239 41.929 42.059 0.181 0.000 0.900 67 L HN 0.242 nan 8.230 nan 0.000 0.435 68 R N -0.601 119.970 120.500 0.118 0.000 2.097 68 R HA -0.308 4.032 4.340 0.000 0.000 0.236 68 R C 2.457 178.791 176.300 0.057 0.000 1.135 68 R CA 2.417 58.545 56.100 0.046 0.000 0.934 68 R CB -0.879 29.448 30.300 0.045 0.000 0.846 68 R HN 0.289 nan 8.270 nan 0.000 0.431 69 Y N 0.957 121.253 120.300 -0.006 0.000 2.030 69 Y HA -0.359 4.191 4.550 0.000 0.000 0.272 69 Y C 2.086 177.984 175.900 -0.004 0.000 1.185 69 Y CA 2.246 60.343 58.100 -0.005 0.000 1.120 69 Y CB -0.606 37.859 38.460 0.009 0.000 0.955 69 Y HN 0.256 nan 8.280 nan 0.000 0.495 70 L N 0.893 122.267 121.223 0.251 0.000 1.990 70 L HA -0.291 4.049 4.340 0.000 0.000 0.213 70 L C 2.622 179.475 176.870 -0.028 0.000 1.072 70 L CA 2.414 57.346 54.840 0.153 0.000 0.755 70 L CB -1.028 41.210 42.059 0.298 0.000 0.889 70 L HN 0.458 nan 8.230 nan 0.000 0.432 71 Q N -0.632 119.082 119.800 -0.144 0.000 2.449 71 Q HA -0.272 4.068 4.340 0.000 0.000 0.214 71 Q C 2.173 178.017 176.000 -0.260 0.000 0.986 71 Q CA 1.522 57.067 55.803 -0.431 0.000 0.893 71 Q CB 0.008 28.271 28.738 -0.792 0.000 0.940 71 Q HN 0.524 nan 8.270 nan 0.000 0.477 72 R N -0.875 119.492 120.500 -0.221 0.000 2.167 72 R HA 0.005 4.345 4.340 0.000 0.000 0.201 72 R C 1.791 177.965 176.300 -0.210 0.000 1.024 72 R CA 0.246 56.220 56.100 -0.210 0.000 1.053 72 R CB 0.404 30.565 30.300 -0.231 0.000 0.987 72 R HN 0.148 nan 8.270 nan 0.000 0.493 73 E N 0.354 120.395 120.200 -0.264 0.000 2.016 73 E HA -0.116 4.234 4.350 0.000 0.000 0.190 73 E C 0.014 176.566 176.600 -0.079 0.000 0.985 73 E CA 1.049 57.323 56.400 -0.210 0.000 0.802 73 E CB 0.174 29.725 29.700 -0.248 0.000 0.762 73 E HN 0.200 nan 8.360 nan 0.000 0.448 74 D N -0.548 119.835 120.400 -0.028 0.000 2.586 74 D HA 0.074 4.714 4.640 0.000 0.000 0.254 74 D C -2.029 174.305 176.300 0.057 0.000 1.248 74 D CA -1.613 52.399 54.000 0.020 0.000 0.843 74 D CB 1.030 41.860 40.800 0.050 0.000 1.332 74 D HN -0.189 nan 8.370 nan 0.000 0.523 75 P HA -0.255 nan 4.420 nan 0.000 0.218 75 P C 1.177 178.563 177.300 0.143 0.000 1.152 75 P CA 1.185 64.308 63.100 0.039 0.000 0.857 75 P CB 0.701 32.388 31.700 -0.021 0.000 0.787 76 E N 1.783 122.037 120.200 0.091 0.000 2.002 76 E HA -0.231 4.119 4.350 0.000 0.000 0.205 76 E C 2.238 178.904 176.600 0.110 0.000 1.020 76 E CA 2.074 58.528 56.400 0.089 0.000 0.856 76 E CB -1.083 28.651 29.700 0.057 0.000 0.788 76 E HN 0.261 nan 8.360 nan 0.000 0.477 77 R N -0.241 120.319 120.500 0.101 0.000 2.377 77 R HA -0.154 4.186 4.340 0.000 0.000 0.207 77 R C 2.181 178.545 176.300 0.107 0.000 1.075 77 R CA 1.154 57.309 56.100 0.093 0.000 1.035 77 R CB -0.755 29.598 30.300 0.089 0.000 0.857 77 R HN 0.408 nan 8.270 nan 0.000 0.475 78 Y N 2.088 122.405 120.300 0.028 0.000 2.114 78 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 78 Y C 2.058 177.971 175.900 0.022 0.000 1.119 78 Y CA 1.534 59.648 58.100 0.024 0.000 1.108 78 Y CB -0.126 38.343 38.460 0.014 0.000 0.995 78 Y HN -0.067 nan 8.280 nan 0.000 0.491 79 R N 0.777 121.266 120.500 -0.018 0.000 2.083 79 R HA -0.149 4.191 4.340 0.000 0.000 0.237 79 R C 2.458 178.692 176.300 -0.110 0.000 1.137 79 R CA 1.439 57.470 56.100 -0.115 0.000 0.951 79 R CB -1.083 29.263 30.300 0.077 0.000 0.851 79 R HN 0.449 nan 8.270 nan 0.000 0.434 80 A N 1.000 123.808 122.820 -0.021 0.000 2.194 80 A HA -0.144 4.176 4.320 0.000 0.000 0.220 80 A C 1.886 179.467 177.584 -0.004 0.000 1.162 80 A CA 1.142 53.181 52.037 0.004 0.000 0.674 80 A CB -0.278 18.744 19.000 0.037 0.000 0.789 80 A HN 0.297 nan 8.150 nan 0.000 0.470 81 L N -1.294 119.882 121.223 -0.079 0.000 2.630 81 L HA 0.263 4.603 4.340 0.000 0.000 0.180 81 L C 1.975 178.750 176.870 -0.158 0.000 1.221 81 L CA 0.977 55.767 54.840 -0.084 0.000 0.853 81 L CB -0.612 41.373 42.059 -0.122 0.000 1.172 81 L HN 0.243 nan 8.230 nan 0.000 0.508 82 I N 0.416 120.789 120.570 -0.328 0.000 2.227 82 I HA -0.336 3.834 4.170 0.000 0.000 0.250 82 I C 2.212 178.229 176.117 -0.167 0.000 1.087 82 I CA 2.042 63.156 61.300 -0.310 0.000 1.352 82 I CB -0.495 37.192 38.000 -0.521 0.000 1.043 82 I HN 0.635 nan 8.210 nan 0.000 0.425 83 E N 0.728 120.848 120.200 -0.133 0.000 2.028 83 E HA -0.250 4.100 4.350 0.000 0.000 0.190 83 E C 2.189 178.780 176.600 -0.015 0.000 0.984 83 E CA 0.925 57.290 56.400 -0.058 0.000 0.800 83 E CB -0.175 29.502 29.700 -0.038 0.000 0.758 83 E HN 0.463 nan 8.360 nan 0.000 0.448 84 K N 0.385 120.793 120.400 0.013 0.000 2.362 84 K HA -0.116 4.204 4.320 0.000 0.000 0.202 84 K C 1.926 178.599 176.600 0.122 0.000 1.045 84 K CA 0.692 57.031 56.287 0.086 0.000 0.936 84 K CB 0.057 32.654 32.500 0.163 0.000 0.747 84 K HN 0.150 nan 8.250 nan 0.000 0.467 85 L N -0.559 120.686 121.223 0.036 0.000 2.664 85 L HA 0.180 4.520 4.340 0.000 0.000 0.233 85 L C 0.187 177.047 176.870 -0.017 0.000 1.113 85 L CA 0.142 54.981 54.840 -0.001 0.000 0.896 85 L CB 0.580 42.559 42.059 -0.133 0.000 1.163 85 L HN 0.316 nan 8.230 nan 0.000 0.497 86 G N 2.006 110.793 108.800 -0.021 0.000 2.349 86 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 86 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 86 G C -0.452 174.429 174.900 -0.032 0.000 0.736 86 G CA 0.424 45.512 45.100 -0.020 0.000 1.073 86 G HN 0.290 nan 8.290 nan 0.000 0.308 87 I N 0.311 120.854 120.570 -0.044 0.000 3.493 87 I HA 0.726 4.896 4.170 0.000 0.000 0.315 87 I C 0.551 176.656 176.117 -0.020 0.000 1.202 87 I CA -1.560 59.717 61.300 -0.038 0.000 0.943 87 I CB 1.874 39.837 38.000 -0.062 0.000 1.349 87 I HN 0.692 nan 8.210 nan 0.000 0.480 88 R N 0.210 120.708 120.500 -0.004 0.000 1.046 88 R HA -0.034 4.306 4.340 0.000 0.000 0.427 88 R C -0.796 175.514 176.300 0.017 0.000 1.360 88 R CA 0.557 56.668 56.100 0.019 0.000 1.198 88 R CB -0.643 29.680 30.300 0.038 0.000 3.457 88 R HN 1.058 nan 8.270 nan 0.000 0.507 89 G N 0.000 108.812 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925