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 3kir_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.630 176.600 0.050 0.000 0.988 3 K CA 0.000 56.336 56.287 0.082 0.000 0.838 3 K CB 0.000 32.531 32.500 0.051 0.000 1.064 4 V N 1.499 121.429 119.914 0.026 0.000 2.680 4 V HA 0.470 4.590 4.120 0.000 0.000 0.309 4 V C -0.604 175.495 176.094 0.008 0.000 1.052 4 V CA -0.769 61.536 62.300 0.008 0.000 0.908 4 V CB 1.412 33.233 31.823 -0.003 0.000 1.001 4 V HN 0.790 nan 8.190 nan 0.000 0.431 5 C N 5.429 124.725 119.300 -0.007 0.000 2.648 5 C HA 0.223 4.683 4.460 0.000 0.000 0.415 5 C C 1.655 176.651 174.990 0.010 0.000 1.366 5 C CA 0.143 59.156 59.018 -0.009 0.000 1.756 5 C CB -0.681 27.014 27.740 -0.074 0.000 2.549 5 C HN 1.054 nan 8.230 nan 0.000 0.597 6 E N 2.883 123.118 120.200 0.059 0.000 2.204 6 E HA -0.151 4.199 4.350 0.000 0.000 0.194 6 E C 1.300 177.968 176.600 0.115 0.000 0.989 6 E CA 1.199 57.653 56.400 0.091 0.000 0.824 6 E CB 0.143 29.924 29.700 0.134 0.000 0.756 6 E HN 0.801 nan 8.360 nan 0.000 0.477 7 I N 0.229 120.859 120.570 0.101 0.000 2.522 7 I HA -0.178 3.992 4.170 0.000 0.000 0.240 7 I C 2.475 178.612 176.117 0.034 0.000 1.078 7 I CA 1.123 62.480 61.300 0.095 0.000 1.422 7 I CB -0.337 37.742 38.000 0.132 0.000 1.188 7 I HN -0.024 nan 8.210 nan 0.000 0.442 8 S N 0.154 115.772 115.700 -0.136 0.000 2.436 8 S HA 0.147 4.617 4.470 0.000 0.000 0.228 8 S C 1.769 176.305 174.600 -0.108 0.000 1.014 8 S CA 0.487 58.554 58.200 -0.222 0.000 0.950 8 S CB -0.447 62.291 63.200 -0.770 0.000 0.784 8 S HN 0.653 nan 8.310 nan 0.000 0.504 9 G N 1.440 110.188 108.800 -0.087 0.000 2.160 9 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 9 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 9 G C -0.245 174.622 174.900 -0.055 0.000 1.022 9 G CA 0.012 45.085 45.100 -0.046 0.000 0.741 9 G HN 0.585 nan 8.290 nan 0.000 0.508 10 K N 0.999 121.349 120.400 -0.084 0.000 2.349 10 K HA 0.339 4.659 4.320 0.000 0.000 0.288 10 K C 1.102 177.676 176.600 -0.043 0.000 1.058 10 K CA -0.115 56.132 56.287 -0.066 0.000 0.953 10 K CB 0.553 33.004 32.500 -0.082 0.000 0.997 10 K HN 0.590 nan 8.250 nan 0.000 0.477 11 R N 3.142 123.617 120.500 -0.042 0.000 2.758 11 R HA 0.469 4.809 4.340 0.000 0.000 0.265 11 R C -2.633 173.624 176.300 -0.072 0.000 1.016 11 R CA -2.260 53.812 56.100 -0.045 0.000 1.040 11 R CB 0.150 30.425 30.300 -0.043 0.000 1.152 11 R HN 0.340 nan 8.270 nan 0.000 0.503 12 P HA 0.103 nan 4.420 nan 0.000 0.271 12 P C -0.173 177.014 177.300 -0.189 0.000 1.216 12 P CA -0.034 62.931 63.100 -0.225 0.000 0.771 12 P CB 0.653 32.056 31.700 -0.496 0.000 0.864 13 I N 0.408 120.883 120.570 -0.158 0.000 2.822 13 I HA 0.582 4.752 4.170 0.000 0.000 0.312 13 I C -0.445 175.600 176.117 -0.120 0.000 1.011 13 I CA -1.360 59.874 61.300 -0.110 0.000 1.105 13 I CB 1.765 39.725 38.000 -0.067 0.000 1.291 13 I HN -0.028 nan 8.210 nan 0.000 0.474 14 V N 2.792 122.656 119.914 -0.083 0.000 2.617 14 V HA 0.848 4.968 4.120 0.000 0.000 0.298 14 V C 0.337 176.406 176.094 -0.041 0.000 1.048 14 V CA -0.089 62.172 62.300 -0.067 0.000 0.964 14 V CB 1.146 32.938 31.823 -0.051 0.000 1.004 14 V HN 1.028 nan 8.190 nan 0.000 0.466 15 A N 3.307 126.110 122.820 -0.028 0.000 2.589 15 A HA 0.634 4.954 4.320 0.000 0.000 0.296 15 A C -1.042 176.539 177.584 -0.005 0.000 1.062 15 A CA -0.838 51.190 52.037 -0.014 0.000 0.686 15 A CB 1.306 20.299 19.000 -0.011 0.000 1.282 15 A HN 0.668 nan 8.150 nan 0.000 0.404 16 N N 1.203 119.902 118.700 -0.002 0.000 2.514 16 N HA 0.339 5.079 4.740 0.000 0.000 0.277 16 N C -0.310 175.204 175.510 0.006 0.000 1.126 16 N CA 0.086 53.137 53.050 0.002 0.000 0.978 16 N CB 1.727 40.214 38.487 0.001 0.000 1.106 16 N HN 0.590 nan 8.380 nan 0.000 0.461 17 S N 3.047 118.752 115.700 0.009 0.000 2.415 17 S HA 0.423 4.893 4.470 0.000 0.000 0.313 17 S C -0.039 174.566 174.600 0.009 0.000 1.067 17 S CA -0.787 57.419 58.200 0.011 0.000 1.099 17 S CB -0.534 62.675 63.200 0.015 0.000 0.991 17 S HN 0.361 nan 8.310 nan 0.000 0.491 18 I N 4.259 124.833 120.570 0.007 0.000 2.428 18 I HA 0.360 4.530 4.170 0.000 0.000 0.296 18 I C 0.035 176.156 176.117 0.006 0.000 0.985 18 I CA -0.669 60.635 61.300 0.006 0.000 1.260 18 I CB 1.395 39.398 38.000 0.005 0.000 1.389 18 I HN 0.442 nan 8.210 nan 0.000 0.484 19 Q N 6.527 126.330 119.800 0.006 0.000 2.348 19 Q HA 0.525 4.865 4.340 0.000 0.000 0.265 19 Q C -0.855 175.148 176.000 0.004 0.000 0.998 19 Q CA -0.483 55.323 55.803 0.005 0.000 0.831 19 Q CB 2.371 31.113 28.738 0.005 0.000 1.251 19 Q HN 0.597 nan 8.270 nan 0.000 0.456 20 R N 1.002 121.504 120.500 0.004 0.000 2.902 20 R HA 0.698 5.038 4.340 0.000 0.000 0.258 20 R C -0.132 176.170 176.300 0.003 0.000 1.071 20 R CA -0.871 55.231 56.100 0.004 0.000 1.024 20 R CB 1.963 32.265 30.300 0.004 0.000 1.184 20 R HN 0.329 nan 8.270 nan 0.000 0.492 21 R N 0.467 120.969 120.500 0.003 0.000 3.189 21 R HA 0.307 4.647 4.340 0.000 0.000 0.222 21 R C -1.690 174.611 176.300 0.002 0.000 1.735 21 R CA -0.174 55.927 56.100 0.003 0.000 1.129 21 R CB 1.139 31.441 30.300 0.003 0.000 1.549 21 R HN 0.937 nan 8.270 nan 0.000 0.525 22 G N 1.580 110.381 108.800 0.002 0.000 2.489 22 G HA2 0.148 4.108 3.960 0.000 0.000 0.291 22 G HA3 0.148 4.108 3.960 0.000 0.000 0.291 22 G C -1.851 173.050 174.900 0.002 0.000 1.487 22 G CA -0.866 44.235 45.100 0.002 0.000 0.795 22 G HN 0.158 nan 8.290 nan 0.000 0.513 23 K N 0.731 121.132 120.400 0.002 0.000 2.276 23 K HA 0.616 4.936 4.320 0.000 0.000 0.285 23 K C 0.855 177.456 176.600 0.002 0.000 1.062 23 K CA -0.090 56.198 56.287 0.002 0.000 0.918 23 K CB 0.866 33.367 32.500 0.002 0.000 1.055 23 K HN 0.874 nan 8.250 nan 0.000 0.477 24 A N 3.925 126.746 122.820 0.002 0.000 2.583 24 A HA -0.073 4.247 4.320 0.000 0.000 0.231 24 A C 0.832 178.417 177.584 0.002 0.000 1.065 24 A CA 0.387 52.425 52.037 0.002 0.000 0.760 24 A CB 0.220 19.221 19.000 0.002 0.000 1.001 24 A HN 0.979 nan 8.150 nan 0.000 0.509 25 K N 0.048 120.449 120.400 0.002 0.000 2.217 25 K HA -0.087 4.233 4.320 0.000 0.000 0.202 25 K C 2.172 178.773 176.600 0.001 0.000 1.051 25 K CA 1.360 57.648 56.287 0.001 0.000 0.952 25 K CB -0.073 32.428 32.500 0.001 0.000 0.736 25 K HN 0.739 nan 8.250 nan 0.000 0.453 26 R N 0.688 121.189 120.500 0.002 0.000 2.127 26 R HA -0.156 4.184 4.340 0.000 0.000 0.238 26 R C 0.265 176.566 176.300 0.001 0.000 1.134 26 R CA 1.555 57.656 56.100 0.002 0.000 0.975 26 R CB 0.117 30.419 30.300 0.002 0.000 0.865 26 R HN 0.245 nan 8.270 nan 0.000 0.447 27 E N -1.782 118.419 120.200 0.002 0.000 3.666 27 E HA 0.272 4.622 4.350 0.000 0.000 0.299 27 E C 1.449 178.049 176.600 0.001 0.000 0.666 27 E CA -0.314 56.086 56.400 0.001 0.000 1.878 27 E CB -0.509 29.192 29.700 0.002 0.000 2.004 27 E HN 0.121 nan 8.360 nan 0.000 0.422 28 G N 0.139 108.940 108.800 0.001 0.000 2.833 28 G HA2 -0.059 3.901 3.960 0.000 0.000 0.226 28 G HA3 -0.059 3.901 3.960 0.000 0.000 0.226 28 G C 0.694 175.595 174.900 0.001 0.000 1.228 28 G CA 1.520 46.621 45.100 0.001 0.000 0.779 28 G HN 0.716 nan 8.290 nan 0.000 0.651 29 G N -3.256 105.545 108.800 0.001 0.000 2.356 29 G HA2 0.400 4.360 3.960 0.000 0.000 0.266 29 G HA3 0.400 4.360 3.960 0.000 0.000 0.266 29 G C 0.927 175.828 174.900 0.001 0.000 1.312 29 G CA 1.939 47.040 45.100 0.001 0.000 0.922 29 G HN 1.896 nan 8.290 nan 0.000 0.480 30 V N -3.082 116.833 119.914 0.001 0.000 0.473 30 V HA 0.120 4.240 4.120 0.000 0.000 0.086 30 V C 2.167 178.261 176.094 0.001 0.000 2.631 30 V CA 2.884 65.184 62.300 0.001 0.000 3.737 30 V CB -1.821 30.003 31.823 0.001 0.000 1.058 30 V HN 3.245 nan 8.190 nan 0.000 1.082 31 G N -0.524 108.277 108.800 0.001 0.000 2.462 31 G HA2 0.213 4.173 3.960 0.000 0.000 0.685 31 G HA3 0.213 4.173 3.960 0.000 0.000 0.685 31 G C -0.869 174.032 174.900 0.002 0.000 1.295 31 G CA -0.263 44.838 45.100 0.002 0.000 0.941 31 G HN 1.114 nan 8.290 nan 0.000 0.554 32 K N 0.255 120.656 120.400 0.002 0.000 2.166 32 K HA 0.697 5.017 4.320 0.000 0.000 0.245 32 K C -0.513 176.089 176.600 0.002 0.000 0.967 32 K CA -0.975 55.313 56.287 0.002 0.000 0.863 32 K CB 1.785 34.286 32.500 0.002 0.000 1.107 32 K HN 0.356 nan 8.250 nan 0.000 0.436 33 K N 1.397 121.799 120.400 0.002 0.000 2.371 33 K HA 0.280 4.600 4.320 0.000 0.000 0.251 33 K C -0.796 175.805 176.600 0.002 0.000 0.934 33 K CA -0.661 55.628 56.287 0.002 0.000 0.798 33 K CB 2.174 34.675 32.500 0.002 0.000 1.204 33 K HN 0.511 nan 8.250 nan 0.000 0.427 34 T N 1.605 116.160 114.554 0.002 0.000 2.723 34 T HA 0.041 4.391 4.350 0.000 0.000 0.297 34 T C 1.221 175.922 174.700 0.003 0.000 0.925 34 T CA 0.126 62.228 62.100 0.003 0.000 1.030 34 T CB 0.648 69.517 68.868 0.002 0.000 0.905 34 T HN 0.547 nan 8.240 nan 0.000 0.502 35 T N 2.454 117.010 114.554 0.003 0.000 3.081 35 T HA 0.373 4.723 4.350 0.000 0.000 0.255 35 T C 0.761 175.463 174.700 0.003 0.000 1.113 35 T CA 0.515 62.617 62.100 0.003 0.000 1.082 35 T CB -0.205 68.665 68.868 0.003 0.000 0.939 35 T HN 0.836 nan 8.240 nan 0.000 0.506 36 G N 0.404 109.206 108.800 0.004 0.000 2.498 36 G HA2 0.476 4.436 3.960 0.000 0.000 0.301 36 G HA3 0.476 4.436 3.960 0.000 0.000 0.301 36 G C -1.714 173.189 174.900 0.004 0.000 1.577 36 G CA -0.826 44.276 45.100 0.004 0.000 0.868 36 G HN 0.295 nan 8.290 nan 0.000 0.599 37 I N 1.903 122.476 120.570 0.004 0.000 2.410 37 I HA 0.483 4.653 4.170 0.000 0.000 0.286 37 I C 0.187 176.307 176.117 0.005 0.000 1.009 37 I CA -0.756 60.547 61.300 0.004 0.000 1.111 37 I CB 1.888 39.890 38.000 0.003 0.000 1.262 37 I HN 0.470 nan 8.210 nan 0.000 0.443 38 S N 5.442 121.146 115.700 0.006 0.000 2.578 38 S HA 0.541 5.011 4.470 0.000 0.000 0.301 38 S C -0.586 174.019 174.600 0.008 0.000 1.091 38 S CA -0.642 57.562 58.200 0.008 0.000 1.032 38 S CB 1.724 64.930 63.200 0.011 0.000 1.064 38 S HN 0.509 nan 8.310 nan 0.000 0.508 39 K N 2.027 122.431 120.400 0.008 0.000 2.253 39 K HA 0.532 4.852 4.320 0.000 0.000 0.277 39 K C -0.559 176.047 176.600 0.011 0.000 1.053 39 K CA -0.447 55.843 56.287 0.005 0.000 0.892 39 K CB 0.487 32.988 32.500 0.002 0.000 1.102 39 K HN 0.674 nan 8.250 nan 0.000 0.469 40 R N 1.512 122.018 120.500 0.010 0.000 2.831 40 R HA 0.607 4.947 4.340 0.000 0.000 0.266 40 R C -1.199 175.102 176.300 0.001 0.000 1.051 40 R CA -1.065 55.049 56.100 0.023 0.000 0.943 40 R CB 0.493 30.818 30.300 0.042 0.000 1.228 40 R HN 0.549 nan 8.270 nan 0.000 0.467 41 R N 0.116 120.619 120.500 0.004 0.000 2.711 41 R HA 0.500 4.840 4.340 0.000 0.000 0.284 41 R C -0.880 175.384 176.300 -0.061 0.000 0.968 41 R CA -1.041 54.996 56.100 -0.105 0.000 0.924 41 R CB 1.716 31.845 30.300 -0.284 0.000 1.162 41 R HN 0.607 nan 8.270 nan 0.000 0.465 42 Q N 2.023 121.763 119.800 -0.101 0.000 2.325 42 Q HA 0.284 4.624 4.340 0.000 0.000 0.262 42 Q C -1.250 174.712 176.000 -0.063 0.000 0.968 42 Q CA -0.651 55.159 55.803 0.011 0.000 0.877 42 Q CB 1.496 30.240 28.738 0.011 0.000 1.253 42 Q HN 0.480 nan 8.270 nan 0.000 0.448 43 Y N 1.691 121.992 120.300 0.001 0.000 2.320 43 Y HA 0.322 4.872 4.550 0.000 0.000 0.324 43 Y C -1.841 174.059 175.900 0.000 0.000 1.190 43 Y CA -2.661 55.439 58.100 -0.000 0.000 1.215 43 Y CB 0.317 38.778 38.460 0.001 0.000 1.221 43 Y HN 0.482 nan 8.280 nan 0.000 0.486 44 P HA 0.007 nan 4.420 nan 0.000 0.271 44 P C -0.359 176.991 177.300 0.084 0.000 1.226 44 P CA -0.229 62.914 63.100 0.072 0.000 0.765 44 P CB 0.324 32.044 31.700 0.033 0.000 0.835 45 N N 4.651 123.391 118.700 0.066 0.000 2.670 45 N HA 0.036 4.776 4.740 0.000 0.000 0.296 45 N C -0.293 175.248 175.510 0.052 0.000 1.216 45 N CA -0.363 52.722 53.050 0.057 0.000 1.123 45 N CB -0.186 38.331 38.487 0.050 0.000 1.459 45 N HN 0.273 nan 8.380 nan 0.000 0.509 46 L N -0.347 120.908 121.223 0.053 0.000 2.334 46 L HA 0.631 4.971 4.340 0.000 0.000 0.272 46 L C -0.555 176.344 176.870 0.049 0.000 1.020 46 L CA -0.761 54.110 54.840 0.052 0.000 0.812 46 L CB 1.598 43.686 42.059 0.049 0.000 1.264 46 L HN 0.308 nan 8.230 nan 0.000 0.439 47 Q N 0.926 120.760 119.800 0.058 0.000 3.017 47 Q HA 0.575 4.915 4.340 0.000 0.000 0.299 47 Q C -1.178 174.862 176.000 0.068 0.000 1.046 47 Q CA -1.009 54.827 55.803 0.056 0.000 0.821 47 Q CB 1.544 30.317 28.738 0.058 0.000 1.481 47 Q HN 0.497 nan 8.270 nan 0.000 0.494 48 K N 0.201 120.640 120.400 0.065 0.000 2.138 48 K HA 0.616 4.936 4.320 0.000 0.000 0.263 48 K C -1.149 175.506 176.600 0.091 0.000 0.965 48 K CA -0.405 55.926 56.287 0.073 0.000 0.868 48 K CB 1.544 34.075 32.500 0.052 0.000 1.083 48 K HN 0.276 nan 8.250 nan 0.000 0.443 49 V N 3.653 123.633 119.914 0.110 0.000 2.462 49 V HA 0.430 4.550 4.120 0.000 0.000 0.288 49 V C -0.476 175.670 176.094 0.088 0.000 1.020 49 V CA -0.952 61.405 62.300 0.095 0.000 0.857 49 V CB 1.333 33.189 31.823 0.056 0.000 1.013 49 V HN 0.630 nan 8.190 nan 0.000 0.431 50 R N 2.459 123.001 120.500 0.069 0.000 2.486 50 R HA 0.887 5.227 4.340 0.000 0.000 0.286 50 R C -0.992 175.322 176.300 0.025 0.000 0.999 50 R CA -0.679 55.456 56.100 0.060 0.000 0.993 50 R CB 2.365 32.697 30.300 0.052 0.000 1.084 50 R HN 0.467 nan 8.270 nan 0.000 0.487 51 V N 2.224 122.149 119.914 0.018 0.000 3.077 51 V HA 0.237 4.357 4.120 0.000 0.000 0.299 51 V C 0.216 176.318 176.094 0.014 0.000 1.276 51 V CA -0.786 61.504 62.300 -0.015 0.000 0.993 51 V CB 2.053 33.778 31.823 -0.164 0.000 1.076 51 V HN 0.713 nan 8.190 nan 0.000 0.434 52 R N 2.176 122.689 120.500 0.023 0.000 2.401 52 R HA 0.039 4.379 4.340 0.000 0.000 0.198 52 R C 0.282 176.595 176.300 0.022 0.000 0.980 52 R CA 1.838 57.953 56.100 0.025 0.000 0.839 52 R CB -0.663 29.655 30.300 0.029 0.000 0.717 52 R HN 1.335 nan 8.270 nan 0.000 0.464 53 V N -0.180 119.745 119.914 0.019 0.000 3.677 53 V HA -0.161 3.959 4.120 0.000 0.000 0.479 53 V C 0.738 176.844 176.094 0.021 0.000 0.682 53 V CA 1.168 63.480 62.300 0.020 0.000 1.977 53 V CB -1.945 29.895 31.823 0.027 0.000 2.402 53 V HN 1.023 nan 8.190 nan 0.000 0.501 54 A N 3.530 126.361 122.820 0.017 0.000 5.351 54 A HA -0.002 4.318 4.320 0.000 0.000 0.289 54 A C 1.703 179.295 177.584 0.014 0.000 2.064 54 A CA 1.665 53.711 52.037 0.015 0.000 0.716 54 A CB -1.659 17.350 19.000 0.015 0.000 1.202 54 A HN 2.575 nan 8.150 nan 0.000 0.357 55 G N -1.846 106.962 108.800 0.012 0.000 3.079 55 G HA2 0.435 4.395 3.960 0.000 0.000 0.233 55 G HA3 0.435 4.395 3.960 0.000 0.000 0.233 55 G C 0.605 175.512 174.900 0.011 0.000 1.062 55 G CA 1.126 46.233 45.100 0.011 0.000 0.809 55 G HN 0.727 nan 8.290 nan 0.000 0.535 56 Q N 0.007 119.814 119.800 0.012 0.000 2.270 56 Q HA 0.399 4.739 4.340 0.000 0.000 0.167 56 Q C 0.520 176.529 176.000 0.015 0.000 1.023 56 Q CA -0.390 55.419 55.803 0.010 0.000 1.070 56 Q CB 0.763 29.505 28.738 0.006 0.000 1.504 56 Q HN 0.282 nan 8.270 nan 0.000 0.536 57 E N -0.159 120.049 120.200 0.013 0.000 2.288 57 E HA 0.150 4.500 4.350 0.000 0.000 0.200 57 E C 0.083 176.700 176.600 0.028 0.000 0.880 57 E CA 0.075 56.487 56.400 0.019 0.000 0.971 57 E CB 0.606 30.314 29.700 0.015 0.000 0.954 57 E HN 0.573 nan 8.360 nan 0.000 0.489 58 I N 2.030 122.607 120.570 0.012 0.000 7.708 58 I HA -0.217 3.953 4.170 0.000 0.000 0.126 58 I C -0.892 175.248 176.117 0.037 0.000 1.627 58 I CA 0.838 62.139 61.300 0.002 0.000 2.318 58 I CB -0.569 37.457 38.000 0.043 0.000 3.299 58 I HN 0.168 nan 8.210 nan 0.000 0.247 59 T N 4.942 119.474 114.554 -0.037 0.000 2.856 59 T HA 0.782 5.132 4.350 0.000 0.000 0.283 59 T C -0.668 173.982 174.700 -0.083 0.000 1.008 59 T CA -0.667 61.445 62.100 0.021 0.000 0.997 59 T CB 1.577 70.446 68.868 0.002 0.000 0.992 59 T HN 0.506 nan 8.240 nan 0.000 0.454 60 F N 1.322 121.251 119.950 -0.035 0.000 2.482 60 F HA 0.554 5.081 4.527 -0.000 0.000 0.331 60 F C 0.923 176.716 175.800 -0.011 0.000 1.115 60 F CA -1.148 56.836 58.000 -0.027 0.000 0.955 60 F CB 1.963 40.938 39.000 -0.042 0.000 1.136 60 F HN 0.268 nan 8.300 nan 0.000 0.452 61 R N 3.362 123.932 120.500 0.116 0.000 2.280 61 R HA 0.468 4.808 4.340 0.000 0.000 0.326 61 R C -1.344 175.023 176.300 0.112 0.000 1.080 61 R CA -0.286 55.864 56.100 0.083 0.000 1.002 61 R CB 1.065 31.383 30.300 0.030 0.000 1.136 61 R HN 0.524 nan 8.270 nan 0.000 0.509 62 V N 1.851 121.839 119.914 0.124 0.000 2.876 62 V HA 0.651 4.771 4.120 0.000 0.000 0.312 62 V C -0.239 175.900 176.094 0.074 0.000 1.085 62 V CA -0.849 61.513 62.300 0.104 0.000 0.945 62 V CB 2.084 33.988 31.823 0.135 0.000 1.017 62 V HN 0.831 nan 8.190 nan 0.000 0.428 63 A N 4.036 126.878 122.820 0.035 0.000 2.547 63 A HA 0.495 4.815 4.320 0.000 0.000 0.233 63 A C 1.552 179.189 177.584 0.089 0.000 1.067 63 A CA 0.703 52.762 52.037 0.037 0.000 0.763 63 A CB 0.141 19.126 19.000 -0.025 0.000 1.007 63 A HN 2.022 nan 8.150 nan 0.000 0.506 64 A N 1.051 123.920 122.820 0.082 0.000 2.067 64 A HA 0.009 4.329 4.320 0.000 0.000 0.219 64 A C 2.206 179.855 177.584 0.108 0.000 1.158 64 A CA 1.915 54.004 52.037 0.087 0.000 0.661 64 A CB -0.846 18.193 19.000 0.065 0.000 0.801 64 A HN 1.680 nan 8.150 nan 0.000 0.452 65 S N -1.638 114.148 115.700 0.144 0.000 2.561 65 S HA -0.055 4.415 4.470 0.000 0.000 0.225 65 S C 0.999 175.766 174.600 0.278 0.000 0.977 65 S CA 1.116 59.432 58.200 0.193 0.000 0.926 65 S CB -0.412 62.922 63.200 0.224 0.000 0.769 65 S HN 0.645 nan 8.310 nan 0.000 0.533 66 H N -0.314 118.774 119.070 0.029 0.000 2.785 66 H HA 0.501 5.057 4.556 -0.000 0.000 0.268 66 H C 1.181 176.524 175.328 0.026 0.000 1.153 66 H CA -0.703 55.358 56.048 0.022 0.000 1.111 66 H CB -0.125 29.648 29.762 0.018 0.000 1.633 66 H HN 0.294 nan 8.280 nan 0.000 0.576 67 I N 1.694 122.351 120.570 0.145 0.000 2.194 67 I HA -0.168 4.002 4.170 0.000 0.000 0.246 67 I C -0.459 175.768 176.117 0.184 0.000 1.093 67 I CA 1.153 62.540 61.300 0.145 0.000 1.355 67 I CB -0.868 37.224 38.000 0.152 0.000 1.046 67 I HN 0.198 nan 8.210 nan 0.000 0.413 68 P HA -0.139 nan 4.420 nan 0.000 0.233 68 P C 1.281 178.623 177.300 0.069 0.000 1.167 68 P CA 1.192 64.359 63.100 0.112 0.000 0.770 68 P CB 0.075 31.784 31.700 0.015 0.000 0.837 69 K N 0.547 120.954 120.400 0.012 0.000 2.228 69 K HA 0.002 4.322 4.320 0.000 0.000 0.202 69 K C 1.820 178.370 176.600 -0.082 0.000 1.051 69 K CA 0.790 57.056 56.287 -0.035 0.000 0.960 69 K CB -1.095 31.381 32.500 -0.039 0.000 0.743 69 K HN -0.108 nan 8.250 nan 0.000 0.458 70 V N 0.137 119.972 119.914 -0.132 0.000 2.323 70 V HA -0.194 3.926 4.120 0.000 0.000 0.244 70 V C 1.621 177.504 176.094 -0.352 0.000 1.041 70 V CA 1.536 63.602 62.300 -0.391 0.000 1.025 70 V CB -0.617 30.872 31.823 -0.556 0.000 0.656 70 V HN 0.222 nan 8.190 nan 0.000 0.451 71 Y N 0.297 120.513 120.300 -0.140 0.000 2.403 71 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 71 Y C 2.621 178.473 175.900 -0.081 0.000 1.143 71 Y CA 1.583 59.626 58.100 -0.095 0.000 1.257 71 Y CB -0.018 38.405 38.460 -0.062 0.000 0.984 71 Y HN 0.264 nan 8.280 nan 0.000 0.550 72 E N -0.002 120.222 120.200 0.039 0.000 2.371 72 E HA -0.107 4.243 4.350 0.000 0.000 0.194 72 E C 1.964 178.542 176.600 -0.037 0.000 1.012 72 E CA 0.281 56.684 56.400 0.006 0.000 0.860 72 E CB 0.007 29.705 29.700 -0.003 0.000 0.811 72 E HN 0.409 nan 8.360 nan 0.000 0.502 73 L N 0.677 121.844 121.223 -0.095 0.000 2.131 73 L HA -0.059 4.281 4.340 0.000 0.000 0.206 73 L C 2.398 179.211 176.870 -0.095 0.000 1.087 73 L CA 0.638 55.410 54.840 -0.113 0.000 0.767 73 L CB -0.438 41.495 42.059 -0.211 0.000 0.917 73 L HN 0.045 nan 8.230 nan 0.000 0.441 74 V N 0.149 119.990 119.914 -0.122 0.000 2.295 74 V HA -0.278 3.842 4.120 0.000 0.000 0.246 74 V C 2.526 178.604 176.094 -0.027 0.000 1.049 74 V CA 1.835 64.089 62.300 -0.077 0.000 1.024 74 V CB -0.363 31.404 31.823 -0.093 0.000 0.648 74 V HN 0.406 nan 8.190 nan 0.000 0.447 75 E N 0.970 121.162 120.200 -0.013 0.000 2.065 75 E HA -0.260 4.090 4.350 0.000 0.000 0.201 75 E C 2.257 178.856 176.600 -0.001 0.000 1.016 75 E CA 1.853 58.255 56.400 0.003 0.000 0.818 75 E CB -0.293 29.413 29.700 0.010 0.000 0.749 75 E HN 0.522 nan 8.360 nan 0.000 0.453 76 R N -0.433 120.063 120.500 -0.007 0.000 2.307 76 R HA 0.143 4.483 4.340 0.000 0.000 0.199 76 R C 1.896 178.196 176.300 -0.000 0.000 1.000 76 R CA 0.621 56.719 56.100 -0.003 0.000 1.023 76 R CB -0.002 30.295 30.300 -0.006 0.000 0.908 76 R HN 0.174 nan 8.270 nan 0.000 0.473 77 A N 1.052 123.871 122.820 -0.002 0.000 2.208 77 A HA -0.051 4.269 4.320 0.000 0.000 0.209 77 A C 1.893 179.482 177.584 0.008 0.000 1.161 77 A CA 0.578 52.619 52.037 0.006 0.000 0.782 77 A CB -0.089 18.915 19.000 0.007 0.000 0.816 77 A HN 0.127 nan 8.150 nan 0.000 0.477 78 K N -0.283 120.120 120.400 0.006 0.000 2.155 78 K HA -0.059 4.261 4.320 0.000 0.000 0.203 78 K C 1.427 178.031 176.600 0.007 0.000 1.052 78 K CA 0.981 57.273 56.287 0.007 0.000 0.948 78 K CB -0.217 32.287 32.500 0.007 0.000 0.728 78 K HN 0.405 nan 8.250 nan 0.000 0.448 79 G N 0.998 109.802 108.800 0.006 0.000 3.474 79 G HA2 0.209 4.169 3.960 0.000 0.000 0.269 79 G HA3 0.209 4.169 3.960 0.000 0.000 0.269 79 G C -0.406 174.498 174.900 0.007 0.000 1.339 79 G CA -0.160 44.944 45.100 0.006 0.000 1.258 79 G HN 0.041 nan 8.290 nan 0.000 0.560 80 L N -0.554 120.674 121.223 0.008 0.000 2.401 80 L HA 0.447 4.787 4.340 0.000 0.000 0.266 80 L C -0.128 176.747 176.870 0.009 0.000 0.991 80 L CA -1.050 53.796 54.840 0.009 0.000 0.818 80 L CB 2.849 44.915 42.059 0.012 0.000 1.321 80 L HN -0.091 nan 8.230 nan 0.000 0.413 81 K N 5.300 125.705 120.400 0.008 0.000 2.263 81 K HA 0.563 4.883 4.320 0.000 0.000 0.282 81 K C -1.301 175.304 176.600 0.008 0.000 1.089 81 K CA -0.362 55.929 56.287 0.008 0.000 0.907 81 K CB 0.322 32.826 32.500 0.006 0.000 1.148 81 K HN 0.587 nan 8.250 nan 0.000 0.470 82 L N 1.747 122.975 121.223 0.009 0.000 2.596 82 L HA 0.529 4.869 4.340 0.000 0.000 0.265 82 L C -1.421 175.454 176.870 0.009 0.000 0.962 82 L CA -0.771 54.075 54.840 0.010 0.000 0.891 82 L CB 1.621 43.688 42.059 0.013 0.000 1.248 82 L HN 0.470 nan 8.230 nan 0.000 0.410 83 E N 2.321 122.525 120.200 0.007 0.000 4.448 83 E HA 0.802 5.152 4.350 0.000 0.000 0.159 83 E C -0.044 176.559 176.600 0.004 0.000 1.117 83 E CA 0.139 56.542 56.400 0.006 0.000 0.873 83 E CB -0.192 29.512 29.700 0.005 0.000 1.896 83 E HN 1.040 nan 8.360 nan 0.000 0.412 84 G N 0.799 109.600 108.800 0.003 0.000 2.978 84 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 84 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 84 G C -0.442 174.458 174.900 -0.000 0.000 1.288 84 G CA -0.095 45.005 45.100 0.001 0.000 1.026 84 G HN 0.285 nan 8.290 nan 0.000 0.587 85 L N 1.864 123.087 121.223 -0.001 0.000 2.583 85 L HA 0.322 4.662 4.340 0.000 0.000 0.280 85 L C 1.075 177.942 176.870 -0.005 0.000 1.261 85 L CA 0.922 55.760 54.840 -0.003 0.000 1.164 85 L CB -0.593 41.465 42.059 -0.003 0.000 1.402 85 L HN 1.022 nan 8.230 nan 0.000 0.443 86 S N 0.164 115.860 115.700 -0.006 0.000 2.751 86 S HA 0.187 4.657 4.470 0.000 0.000 0.148 86 S C -1.768 172.825 174.600 -0.012 0.000 1.057 86 S CA -0.729 57.465 58.200 -0.010 0.000 1.103 86 S CB 0.735 63.930 63.200 -0.008 0.000 1.709 86 S HN 0.275 nan 8.310 nan 0.000 0.484 87 P HA -0.168 nan 4.420 nan 0.000 0.219 87 P C 1.454 178.735 177.300 -0.032 0.000 1.146 87 P CA 0.911 64.002 63.100 -0.016 0.000 0.808 87 P CB 0.199 31.889 31.700 -0.017 0.000 0.779 88 K N 1.221 121.599 120.400 -0.037 0.000 2.009 88 K HA -0.172 4.148 4.320 0.000 0.000 0.210 88 K C 1.850 178.421 176.600 -0.048 0.000 1.049 88 K CA 1.713 57.969 56.287 -0.051 0.000 0.929 88 K CB -0.419 32.057 32.500 -0.041 0.000 0.714 88 K HN 0.181 nan 8.250 nan 0.000 0.440 89 E N 0.447 120.631 120.200 -0.028 0.000 2.347 89 E HA -0.073 4.277 4.350 0.000 0.000 0.196 89 E C 1.879 178.475 176.600 -0.007 0.000 1.008 89 E CA 0.269 56.658 56.400 -0.018 0.000 0.852 89 E CB 0.039 29.733 29.700 -0.010 0.000 0.783 89 E HN 0.240 nan 8.360 nan 0.000 0.505 90 I N 1.529 122.096 120.570 -0.005 0.000 2.226 90 I HA -0.254 3.916 4.170 0.000 0.000 0.245 90 I C 2.338 178.474 176.117 0.032 0.000 1.100 90 I CA 1.431 62.740 61.300 0.015 0.000 1.374 90 I CB -0.987 37.024 38.000 0.019 0.000 1.057 90 I HN 0.083 nan 8.210 nan 0.000 0.413 91 K N 1.587 121.984 120.400 -0.005 0.000 2.002 91 K HA -0.266 4.054 4.320 0.000 0.000 0.209 91 K C 2.205 178.813 176.600 0.014 0.000 1.048 91 K CA 1.987 58.261 56.287 -0.023 0.000 0.930 91 K CB -0.031 32.324 32.500 -0.241 0.000 0.714 91 K HN 0.071 nan 8.250 nan 0.000 0.438 92 K N 1.326 121.715 120.400 -0.018 0.000 2.034 92 K HA -0.202 4.118 4.320 0.000 0.000 0.214 92 K C 1.759 178.373 176.600 0.023 0.000 1.051 92 K CA 2.133 58.419 56.287 -0.003 0.000 0.931 92 K CB -0.327 32.166 32.500 -0.013 0.000 0.715 92 K HN 0.139 nan 8.250 nan 0.000 0.446 93 E N 0.636 120.851 120.200 0.025 0.000 2.160 93 E HA -0.106 4.244 4.350 0.000 0.000 0.195 93 E C 0.375 177.004 176.600 0.047 0.000 0.991 93 E CA 0.629 57.047 56.400 0.030 0.000 0.810 93 E CB -0.360 29.355 29.700 0.025 0.000 0.742 93 E HN 0.415 nan 8.360 nan 0.000 0.466 94 L N 2.323 123.593 121.223 0.078 0.000 2.699 94 L HA -0.057 4.283 4.340 0.000 0.000 0.283 94 L C 0.405 177.330 176.870 0.092 0.000 1.166 94 L CA -0.252 54.650 54.840 0.104 0.000 1.043 94 L CB -0.645 41.537 42.059 0.205 0.000 1.369 94 L HN 0.067 nan 8.230 nan 0.000 0.462 95 L N 0.000 121.256 121.223 0.056 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.866 54.840 0.043 0.000 0.813 95 L CB 0.000 42.083 42.059 0.041 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502