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 1v54_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.504 32.500 0.006 0.000 1.064 8 I N 0.764 121.342 120.570 0.013 0.000 5.489 8 I HA -0.336 3.834 4.170 -0.000 0.000 0.165 8 I C 0.581 176.721 176.117 0.039 0.000 1.813 8 I CA 1.331 62.631 61.300 0.000 0.000 2.013 8 I CB -0.668 37.308 38.000 -0.040 0.000 3.348 8 I HN 0.584 nan 8.210 nan 0.000 0.172 9 K N 0.355 120.806 120.400 0.085 0.000 3.844 9 K HA 0.499 4.819 4.320 -0.000 0.000 0.187 9 K C 1.130 177.835 176.600 0.175 0.000 1.145 9 K CA 0.785 57.176 56.287 0.173 0.000 1.712 9 K CB -0.012 32.578 32.500 0.151 0.000 2.385 9 K HN 0.200 nan 8.250 nan 0.000 0.570 10 N N -1.111 117.688 118.700 0.165 0.000 2.862 10 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 10 N C -1.557 174.061 175.510 0.181 0.000 1.116 10 N CA 0.490 53.622 53.050 0.136 0.000 0.727 10 N CB -1.908 36.633 38.487 0.089 0.000 1.083 10 N HN 0.423 nan 8.380 nan 0.000 0.555 11 Y N 1.316 121.666 120.300 0.084 0.000 2.721 11 Y HA 0.008 4.558 4.550 -0.000 0.000 0.329 11 Y C 1.668 177.579 175.900 0.018 0.000 1.211 11 Y CA 1.119 59.263 58.100 0.072 0.000 1.512 11 Y CB 0.536 39.013 38.460 0.028 0.000 1.249 11 Y HN 0.284 nan 8.280 nan 0.000 0.549 12 Q N 2.498 122.131 119.800 -0.279 0.000 2.252 12 Q HA 0.128 4.468 4.340 -0.000 0.000 0.195 12 Q C 0.109 175.825 176.000 -0.473 0.000 0.974 12 Q CA 0.977 56.641 55.803 -0.232 0.000 0.846 12 Q CB 0.512 29.159 28.738 -0.152 0.000 0.943 12 Q HN 0.688 nan 8.270 nan 0.000 0.516 13 T N -1.272 112.843 114.554 -0.733 0.000 2.792 13 T HA 0.576 4.926 4.350 -0.000 0.000 0.303 13 T C -1.784 172.474 174.700 -0.736 0.000 1.310 13 T CA -0.416 61.266 62.100 -0.696 0.000 1.007 13 T CB 1.414 70.134 68.868 -0.248 0.000 1.335 13 T HN 0.244 nan 8.240 nan 0.000 0.504 14 A N 3.873 126.500 122.820 -0.320 0.000 2.545 14 A HA 0.492 4.812 4.320 -0.000 0.000 0.253 14 A C -1.873 175.712 177.584 0.001 0.000 1.074 14 A CA -0.537 51.444 52.037 -0.093 0.000 0.760 14 A CB -0.609 18.408 19.000 0.029 0.000 1.005 14 A HN 0.618 nan 8.150 nan 0.000 0.506 15 P HA 0.226 nan 4.420 nan 0.000 0.276 15 P C -0.092 177.345 177.300 0.229 0.000 1.261 15 P CA -0.518 62.695 63.100 0.188 0.000 0.800 15 P CB 0.429 32.292 31.700 0.272 0.000 1.066 16 F N 1.216 121.238 119.950 0.120 0.000 2.607 16 F HA 0.049 4.576 4.527 -0.000 0.000 0.374 16 F C 0.340 176.238 175.800 0.163 0.000 1.104 16 F CA 0.439 58.514 58.000 0.126 0.000 1.296 16 F CB 0.256 39.310 39.000 0.091 0.000 1.085 16 F HN 0.155 nan 8.300 nan 0.000 0.584 17 D N 4.137 124.057 120.400 -0.800 0.000 2.471 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.245 17 D C 0.717 176.424 176.300 -0.989 0.000 1.116 17 D CA -0.028 53.634 54.000 -0.563 0.000 0.853 17 D CB 1.780 42.577 40.800 -0.006 0.000 1.123 17 D HN 0.626 nan 8.370 nan 0.000 0.540 18 S N 3.829 119.042 115.700 -0.813 0.000 2.440 18 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 18 S C 1.565 175.993 174.600 -0.287 0.000 1.014 18 S CA 0.728 58.683 58.200 -0.409 0.000 0.980 18 S CB -0.103 63.061 63.200 -0.059 0.000 0.775 18 S HN 0.529 nan 8.310 nan 0.000 0.499 19 R N -0.051 120.193 120.500 -0.427 0.000 2.189 19 R HA 0.169 4.509 4.340 -0.000 0.000 0.218 19 R C -0.303 175.523 176.300 -0.790 0.000 1.074 19 R CA 0.832 56.544 56.100 -0.648 0.000 0.991 19 R CB -0.125 29.589 30.300 -0.976 0.000 0.883 19 R HN 0.541 nan 8.270 nan 0.000 0.457 20 F N 0.549 120.469 119.950 -0.051 0.000 2.660 20 F HA 0.296 4.823 4.527 -0.000 0.000 0.352 20 F C -1.836 173.986 175.800 0.036 0.000 1.257 20 F CA -1.878 56.133 58.000 0.017 0.000 1.200 20 F CB 1.849 40.876 39.000 0.044 0.000 1.473 20 F HN -0.158 nan 8.300 nan 0.000 0.561 21 P HA 0.085 nan 4.420 nan 0.000 0.261 21 P C -0.487 176.990 177.300 0.295 0.000 1.268 21 P CA 0.368 63.701 63.100 0.388 0.000 0.833 21 P CB 0.494 32.427 31.700 0.389 0.000 1.231 22 N N 0.092 118.929 118.700 0.230 0.000 2.502 22 N HA 0.167 4.907 4.740 -0.000 0.000 0.280 22 N C 1.252 176.854 175.510 0.153 0.000 1.223 22 N CA -0.576 52.576 53.050 0.170 0.000 0.966 22 N CB 0.755 39.327 38.487 0.142 0.000 1.203 22 N HN -0.062 nan 8.380 nan 0.000 0.565 23 Q N -0.140 119.728 119.800 0.114 0.000 2.181 23 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 23 Q C 0.032 176.089 176.000 0.094 0.000 0.980 23 Q CA 1.029 56.888 55.803 0.093 0.000 0.862 23 Q CB -0.072 28.708 28.738 0.069 0.000 0.905 23 Q HN 0.381 nan 8.270 nan 0.000 0.429 24 N N 0.931 119.693 118.700 0.103 0.000 2.401 24 N HA -0.035 4.705 4.740 -0.000 0.000 0.255 24 N C -0.106 175.474 175.510 0.116 0.000 1.110 24 N CA 0.298 53.409 53.050 0.102 0.000 0.949 24 N CB 0.873 39.419 38.487 0.098 0.000 1.110 24 N HN 0.065 nan 8.380 nan 0.000 0.490 25 Q N 2.062 121.919 119.800 0.095 0.000 2.219 25 Q HA 0.097 4.437 4.340 -0.000 0.000 0.209 25 Q C 0.918 176.946 176.000 0.047 0.000 0.854 25 Q CA 0.087 55.926 55.803 0.060 0.000 0.960 25 Q CB 0.244 29.012 28.738 0.051 0.000 1.116 25 Q HN 0.615 nan 8.270 nan 0.000 0.500 26 T N 0.725 115.355 114.554 0.127 0.000 2.699 26 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 26 T C 1.810 176.619 174.700 0.182 0.000 1.036 26 T CA 1.511 63.759 62.100 0.247 0.000 1.147 26 T CB 0.011 69.012 68.868 0.222 0.000 0.862 26 T HN 0.281 nan 8.240 nan 0.000 0.446 27 R N 0.739 121.254 120.500 0.026 0.000 2.148 27 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 27 R C 2.445 178.507 176.300 -0.396 0.000 1.088 27 R CA 0.743 56.834 56.100 -0.014 0.000 0.985 27 R CB -0.143 30.226 30.300 0.114 0.000 0.880 27 R HN 0.219 nan 8.270 nan 0.000 0.451 28 N N 0.642 118.825 118.700 -0.861 0.000 2.084 28 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 28 N C 1.883 177.275 175.510 -0.197 0.000 1.030 28 N CA 1.620 54.050 53.050 -1.034 0.000 0.849 28 N CB -0.661 37.464 38.487 -0.604 0.000 1.012 28 N HN 0.338 nan 8.380 nan 0.000 0.423 29 c N 0.852 119.480 118.600 0.046 0.000 2.413 29 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 29 c C 2.641 176.987 174.090 0.427 0.000 1.228 29 c CA 1.072 57.575 56.329 0.289 0.000 1.731 29 c CB -1.893 40.845 42.510 0.380 0.000 2.042 29 c HN 0.677 nan 8.230 nan 0.000 0.468 30 W N 1.104 122.533 121.300 0.215 0.000 2.335 30 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 30 W C 2.378 178.924 176.519 0.046 0.000 1.213 30 W CA 2.014 59.406 57.345 0.078 0.000 1.274 30 W CB -0.786 28.674 29.460 0.000 0.000 1.148 30 W HN 0.490 nan 8.180 nan 0.000 0.498 31 Q N 1.099 120.954 119.800 0.092 0.000 2.061 31 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 31 Q C 1.945 177.914 176.000 -0.052 0.000 0.984 31 Q CA 2.251 58.039 55.803 -0.025 0.000 0.846 31 Q CB -1.016 27.838 28.738 0.194 0.000 0.902 31 Q HN 0.234 nan 8.270 nan 0.000 0.421 32 N N -0.949 117.802 118.700 0.085 0.000 2.244 32 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 32 N C 1.531 177.116 175.510 0.126 0.000 1.016 32 N CA 1.156 54.292 53.050 0.144 0.000 0.866 32 N CB -0.245 38.414 38.487 0.286 0.000 0.980 32 N HN 0.363 nan 8.380 nan 0.000 0.430 33 Y N 1.948 122.205 120.300 -0.073 0.000 2.163 33 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 33 Y C 2.299 178.044 175.900 -0.258 0.000 1.136 33 Y CA 1.218 59.122 58.100 -0.326 0.000 1.147 33 Y CB -0.410 37.889 38.460 -0.268 0.000 0.987 33 Y HN -0.077 nan 8.280 nan 0.000 0.509 34 L N -0.109 120.928 121.223 -0.310 0.000 2.012 34 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 34 L C 2.179 178.844 176.870 -0.342 0.000 1.073 34 L CA 1.650 56.240 54.840 -0.417 0.000 0.748 34 L CB -0.710 41.005 42.059 -0.574 0.000 0.891 34 L HN 0.205 nan 8.230 nan 0.000 0.431 35 D N -0.253 119.931 120.400 -0.361 0.000 2.116 35 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 35 D C 1.874 177.916 176.300 -0.429 0.000 0.998 35 D CA 1.379 55.057 54.000 -0.537 0.000 0.836 35 D CB -0.301 39.897 40.800 -1.002 0.000 0.951 35 D HN 0.242 nan 8.370 nan 0.000 0.449 36 F N 1.041 120.787 119.950 -0.340 0.000 2.075 36 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 36 F C 2.267 177.871 175.800 -0.326 0.000 1.113 36 F CA 1.729 59.631 58.000 -0.164 0.000 1.218 36 F CB -0.544 38.393 39.000 -0.105 0.000 0.984 36 F HN 0.033 nan 8.300 nan 0.000 0.472 37 H N -0.639 118.137 119.070 -0.491 0.000 2.491 37 H HA 0.038 4.594 4.556 -0.000 0.000 0.290 37 H C 2.243 177.305 175.328 -0.443 0.000 1.050 37 H CA 1.280 56.982 56.048 -0.577 0.000 1.309 37 H CB -0.047 29.369 29.762 -0.577 0.000 1.392 37 H HN 0.232 nan 8.280 nan 0.000 0.554 38 R N -0.717 119.615 120.500 -0.280 0.000 2.062 38 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 38 R C 2.508 178.686 176.300 -0.202 0.000 1.125 38 R CA 1.156 57.132 56.100 -0.207 0.000 0.966 38 R CB -0.577 29.612 30.300 -0.186 0.000 0.861 38 R HN 0.355 nan 8.270 nan 0.000 0.433 39 c N 1.236 119.703 118.600 -0.222 0.000 2.429 39 c HA -0.099 4.471 4.570 -0.000 0.000 0.277 39 c C 2.549 176.497 174.090 -0.236 0.000 1.262 39 c CA 1.112 57.352 56.329 -0.148 0.000 1.733 39 c CB -0.702 41.805 42.510 -0.005 0.000 2.010 39 c HN 0.549 nan 8.230 nan 0.000 0.483 40 E N 0.299 120.223 120.200 -0.460 0.000 2.118 40 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 40 E C 2.254 178.701 176.600 -0.255 0.000 0.992 40 E CA 1.350 57.470 56.400 -0.466 0.000 0.804 40 E CB -0.275 28.933 29.700 -0.821 0.000 0.741 40 E HN 0.710 nan 8.360 nan 0.000 0.458 41 K N -0.211 120.057 120.400 -0.219 0.000 2.103 41 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 41 K C 2.032 178.573 176.600 -0.099 0.000 1.052 41 K CA 0.866 57.073 56.287 -0.133 0.000 0.945 41 K CB -0.076 32.355 32.500 -0.116 0.000 0.722 41 K HN 0.149 nan 8.250 nan 0.000 0.443 42 A N 1.140 123.899 122.820 -0.101 0.000 1.873 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 42 A C 2.064 179.612 177.584 -0.059 0.000 1.186 42 A CA 1.352 53.347 52.037 -0.069 0.000 0.616 42 A CB -0.347 18.617 19.000 -0.059 0.000 0.823 42 A HN 0.220 nan 8.150 nan 0.000 0.442 43 M N -0.408 119.149 119.600 -0.071 0.000 2.099 43 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 43 M C 2.139 178.409 176.300 -0.049 0.000 1.067 43 M CA 2.009 57.276 55.300 -0.056 0.000 1.124 43 M CB -2.169 30.394 32.600 -0.062 0.000 1.353 43 M HN 0.367 nan 8.290 nan 0.000 0.410 44 T N 1.008 115.525 114.554 -0.062 0.000 2.929 44 T HA 0.013 4.363 4.350 -0.000 0.000 0.271 44 T C 1.798 176.476 174.700 -0.036 0.000 1.085 44 T CA 1.234 63.306 62.100 -0.046 0.000 1.125 44 T CB -0.179 68.658 68.868 -0.051 0.000 0.874 44 T HN 0.446 nan 8.240 nan 0.000 0.494 45 A N 1.907 124.703 122.820 -0.040 0.000 1.838 45 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 45 A C 1.977 179.546 177.584 -0.025 0.000 1.273 45 A CA 0.598 52.616 52.037 -0.032 0.000 0.602 45 A CB -0.234 18.745 19.000 -0.035 0.000 0.934 45 A HN 0.158 nan 8.150 nan 0.000 0.461 46 K N 0.276 120.661 120.400 -0.025 0.000 2.633 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 46 K C 0.612 177.202 176.600 -0.017 0.000 1.033 46 K CA 0.728 57.003 56.287 -0.020 0.000 0.980 46 K CB -1.166 31.323 32.500 -0.019 0.000 0.800 46 K HN 0.973 nan 8.250 nan 0.000 0.493 47 G N 0.707 109.496 108.800 -0.018 0.000 2.587 47 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.274 47 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.274 47 G C 0.154 175.045 174.900 -0.015 0.000 1.046 47 G CA 0.067 45.158 45.100 -0.015 0.000 1.308 47 G HN 0.565 nan 8.290 nan 0.000 0.529 48 G N -0.299 108.490 108.800 -0.017 0.000 2.782 48 G HA2 0.692 4.652 3.960 -0.000 0.000 0.304 48 G HA3 0.692 4.652 3.960 -0.000 0.000 0.304 48 G C -1.650 173.240 174.900 -0.016 0.000 1.315 48 G CA 0.103 45.194 45.100 -0.016 0.000 0.791 48 G HN 0.525 nan 8.290 nan 0.000 0.519 49 D N -0.967 119.425 120.400 -0.014 0.000 2.375 49 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 49 D C 1.298 177.591 176.300 -0.012 0.000 1.061 49 D CA -0.532 53.462 54.000 -0.010 0.000 0.834 49 D CB 2.120 42.918 40.800 -0.004 0.000 1.247 49 D HN 0.078 nan 8.370 nan 0.000 0.489 50 V N 2.747 122.654 119.914 -0.012 0.000 3.026 50 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 50 V C 2.250 178.361 176.094 0.028 0.000 1.121 50 V CA 1.710 64.003 62.300 -0.013 0.000 1.142 50 V CB -0.979 30.839 31.823 -0.009 0.000 0.730 50 V HN 0.703 nan 8.190 nan 0.000 0.503 51 S N 1.183 116.898 115.700 0.025 0.000 2.469 51 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 51 S C 1.916 176.535 174.600 0.030 0.000 0.998 51 S CA 1.447 59.666 58.200 0.032 0.000 0.957 51 S CB -0.590 62.620 63.200 0.018 0.000 0.764 51 S HN 0.649 nan 8.310 nan 0.000 0.514 52 V N -0.750 119.175 119.914 0.018 0.000 2.667 52 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 52 V C 2.209 178.316 176.094 0.022 0.000 1.065 52 V CA 0.971 63.276 62.300 0.008 0.000 1.083 52 V CB -1.788 30.034 31.823 -0.001 0.000 0.692 52 V HN 0.659 nan 8.190 nan 0.000 0.468 53 c N 0.325 118.965 118.600 0.067 0.000 2.576 53 c HA 0.146 4.716 4.570 -0.000 0.000 0.267 53 c C 2.445 176.698 174.090 0.272 0.000 1.364 53 c CA 0.515 56.946 56.329 0.170 0.000 1.723 53 c CB -0.975 41.567 42.510 0.053 0.000 1.778 53 c HN 0.682 nan 8.230 nan 0.000 0.572 54 E N 1.199 121.488 120.200 0.148 0.000 2.070 54 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 54 E C 1.944 178.561 176.600 0.029 0.000 1.004 54 E CA 1.573 58.025 56.400 0.087 0.000 0.805 54 E CB -0.418 29.302 29.700 0.034 0.000 0.744 54 E HN 0.760 nan 8.360 nan 0.000 0.451 55 W N 0.296 121.488 121.300 -0.182 0.000 2.318 55 W HA -0.312 4.348 4.660 -0.000 0.000 0.313 55 W C 1.696 178.146 176.519 -0.115 0.000 1.221 55 W CA 1.983 59.193 57.345 -0.224 0.000 1.266 55 W CB -0.781 28.500 29.460 -0.299 0.000 1.150 55 W HN 0.246 nan 8.180 nan 0.000 0.496 56 Y N -0.024 120.388 120.300 0.186 0.000 2.224 56 Y HA -0.246 4.304 4.550 -0.000 0.000 0.289 56 Y C 2.900 178.826 175.900 0.043 0.000 1.146 56 Y CA 1.709 59.900 58.100 0.152 0.000 1.182 56 Y CB -0.855 37.794 38.460 0.315 0.000 0.983 56 Y HN -0.088 nan 8.280 nan 0.000 0.524 57 R N 0.446 120.983 120.500 0.062 0.000 2.075 57 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 57 R C 2.261 178.162 176.300 -0.665 0.000 1.126 57 R CA 1.053 56.846 56.100 -0.510 0.000 0.963 57 R CB 0.045 29.914 30.300 -0.718 0.000 0.858 57 R HN 0.151 nan 8.270 nan 0.000 0.435 58 R N 0.039 120.184 120.500 -0.592 0.000 2.075 58 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 58 R C 2.279 178.204 176.300 -0.625 0.000 1.126 58 R CA 0.983 56.602 56.100 -0.801 0.000 0.963 58 R CB -0.965 28.523 30.300 -1.353 0.000 0.858 58 R HN 0.157 nan 8.270 nan 0.000 0.435 59 V N 1.306 120.904 119.914 -0.526 0.000 2.261 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 59 V C 2.313 178.382 176.094 -0.042 0.000 1.047 59 V CA 2.064 64.233 62.300 -0.219 0.000 1.015 59 V CB -0.806 30.884 31.823 -0.221 0.000 0.642 59 V HN 0.342 nan 8.190 nan 0.000 0.446 60 Y N 0.721 121.004 120.300 -0.028 0.000 2.293 60 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 60 Y C 2.257 178.185 175.900 0.046 0.000 1.137 60 Y CA 1.249 59.396 58.100 0.078 0.000 1.202 60 Y CB -0.605 37.971 38.460 0.194 0.000 0.990 60 Y HN 0.008 nan 8.280 nan 0.000 0.537 61 K N 0.493 120.485 120.400 -0.681 0.000 2.097 61 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 61 K C 2.236 178.722 176.600 -0.191 0.000 1.050 61 K CA 1.241 57.219 56.287 -0.514 0.000 0.938 61 K CB -0.276 31.857 32.500 -0.612 0.000 0.718 61 K HN 0.412 nan 8.250 nan 0.000 0.442 62 S N 1.254 116.875 115.700 -0.132 0.000 2.368 62 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 62 S C 2.010 176.594 174.600 -0.027 0.000 1.029 62 S CA 0.858 59.035 58.200 -0.037 0.000 0.988 62 S CB -0.009 63.221 63.200 0.048 0.000 0.838 62 S HN 0.188 nan 8.310 nan 0.000 0.462 63 L N 0.354 121.579 121.223 0.004 0.000 2.168 63 L HA 0.123 4.463 4.340 -0.000 0.000 0.203 63 L C 0.620 177.468 176.870 -0.036 0.000 1.078 63 L CA 0.053 54.896 54.840 0.005 0.000 0.780 63 L CB -0.379 41.714 42.059 0.057 0.000 0.939 63 L HN 0.240 nan 8.230 nan 0.000 0.451 64 c N 1.412 120.040 118.600 0.046 0.000 2.585 64 c HA 0.285 4.855 4.570 -0.000 0.000 0.406 64 c C -1.779 172.199 174.090 -0.187 0.000 1.312 64 c CA -1.326 54.997 56.329 -0.011 0.000 1.924 64 c CB -0.172 42.519 42.510 0.301 0.000 2.578 64 c HN 0.081 nan 8.230 nan 0.000 0.580 65 P HA 0.120 nan 4.420 nan 0.000 0.265 65 P C 0.898 178.038 177.300 -0.266 0.000 1.193 65 P CA 0.233 63.024 63.100 -0.516 0.000 0.765 65 P CB 0.382 31.451 31.700 -1.052 0.000 0.823 66 I N 1.615 122.095 120.570 -0.149 0.000 2.185 66 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 66 I C 2.136 178.232 176.117 -0.034 0.000 1.088 66 I CA 2.272 63.538 61.300 -0.055 0.000 1.347 66 I CB -0.568 37.406 38.000 -0.044 0.000 1.041 66 I HN 0.420 nan 8.210 nan 0.000 0.415 67 S N -0.412 115.261 115.700 -0.046 0.000 2.423 67 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 67 S C 1.609 176.215 174.600 0.011 0.000 1.014 67 S CA 0.539 58.744 58.200 0.008 0.000 0.965 67 S CB -0.608 62.617 63.200 0.042 0.000 0.785 67 S HN 0.449 nan 8.310 nan 0.000 0.495 68 W N 1.813 122.869 121.300 -0.407 0.000 2.408 68 W HA 0.165 4.825 4.660 0.000 0.000 0.311 68 W C 2.604 178.563 176.519 -0.934 0.000 1.190 68 W CA -0.364 56.461 57.345 -0.868 0.000 1.321 68 W CB -1.341 27.517 29.460 -1.003 0.000 1.143 68 W HN 0.128 nan 8.180 nan 0.000 0.501 69 V N 0.170 119.970 119.914 -0.191 0.000 2.287 69 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 69 V C 2.488 178.655 176.094 0.122 0.000 1.053 69 V CA 2.344 64.693 62.300 0.082 0.000 1.027 69 V CB -1.507 30.503 31.823 0.311 0.000 0.646 69 V HN 0.273 nan 8.190 nan 0.000 0.447 70 S N -0.553 115.183 115.700 0.060 0.000 2.368 70 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 70 S C 2.054 176.692 174.600 0.062 0.000 1.030 70 S CA 2.417 60.661 58.200 0.073 0.000 0.999 70 S CB -0.414 62.810 63.200 0.040 0.000 0.844 70 S HN 0.689 nan 8.310 nan 0.000 0.459 71 T N 0.901 115.443 114.554 -0.020 0.000 2.777 71 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 71 T C 1.350 176.155 174.700 0.174 0.000 1.040 71 T CA 1.184 63.286 62.100 0.003 0.000 1.141 71 T CB -0.367 68.425 68.868 -0.127 0.000 0.868 71 T HN 0.525 nan 8.240 nan 0.000 0.444 72 W N 2.117 123.464 121.300 0.078 0.000 2.358 72 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 72 W C 1.969 178.545 176.519 0.094 0.000 1.208 72 W CA 0.292 57.722 57.345 0.142 0.000 1.274 72 W CB -1.143 28.251 29.460 -0.110 0.000 1.138 72 W HN 0.312 nan 8.180 nan 0.000 0.515 73 D N 0.053 120.641 120.400 0.313 0.000 2.097 73 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 73 D C 1.574 177.948 176.300 0.125 0.000 0.989 73 D CA 1.597 55.703 54.000 0.177 0.000 0.827 73 D CB -0.594 40.324 40.800 0.196 0.000 0.966 73 D HN 0.064 nan 8.370 nan 0.000 0.456 74 D N 0.345 120.828 120.400 0.138 0.000 2.149 74 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 74 D C 2.149 178.521 176.300 0.121 0.000 0.990 74 D CA 0.702 54.766 54.000 0.107 0.000 0.839 74 D CB -0.114 40.742 40.800 0.092 0.000 0.948 74 D HN 0.210 nan 8.370 nan 0.000 0.460 75 R N 0.198 120.810 120.500 0.187 0.000 2.090 75 R HA 0.095 4.435 4.340 -0.000 0.000 0.228 75 R C 2.410 178.829 176.300 0.199 0.000 1.110 75 R CA 0.517 56.749 56.100 0.220 0.000 0.973 75 R CB 0.056 30.554 30.300 0.330 0.000 0.869 75 R HN 0.109 nan 8.270 nan 0.000 0.440 76 R N 0.213 120.788 120.500 0.126 0.000 2.096 76 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 76 R C 2.247 178.555 176.300 0.013 0.000 1.127 76 R CA 1.386 57.478 56.100 -0.013 0.000 0.968 76 R CB -0.249 29.885 30.300 -0.277 0.000 0.861 76 R HN 0.192 nan 8.270 nan 0.000 0.440 77 A N 0.921 123.759 122.820 0.029 0.000 1.898 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 77 A C 1.963 179.573 177.584 0.043 0.000 1.181 77 A CA 1.281 53.337 52.037 0.032 0.000 0.620 77 A CB -0.328 18.696 19.000 0.040 0.000 0.819 77 A HN 0.373 nan 8.150 nan 0.000 0.442 78 E N -1.100 119.136 120.200 0.060 0.000 2.274 78 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 78 E C 1.131 177.766 176.600 0.057 0.000 0.996 78 E CA 0.705 57.139 56.400 0.057 0.000 0.840 78 E CB -0.193 29.546 29.700 0.065 0.000 0.772 78 E HN 0.739 nan 8.360 nan 0.000 0.491 79 G N 0.622 109.465 108.800 0.072 0.000 2.141 79 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 79 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 79 G C 0.758 175.711 174.900 0.089 0.000 0.984 79 G CA 0.724 45.867 45.100 0.071 0.000 0.660 79 G HN 0.415 nan 8.290 nan 0.000 0.525 80 T N -2.363 112.260 114.554 0.116 0.000 3.134 80 T HA 0.503 4.853 4.350 -0.000 0.000 0.260 80 T C 0.590 175.379 174.700 0.147 0.000 1.027 80 T CA -0.216 61.947 62.100 0.105 0.000 0.913 80 T CB 0.137 69.053 68.868 0.080 0.000 1.046 80 T HN 0.717 nan 8.240 nan 0.000 0.553 81 F N 5.212 125.187 119.950 0.042 0.000 2.533 81 F HA 0.316 4.843 4.527 -0.000 0.000 0.378 81 F C -0.907 174.919 175.800 0.042 0.000 1.070 81 F CA -2.481 55.550 58.000 0.052 0.000 1.172 81 F CB 1.146 40.163 39.000 0.029 0.000 1.085 81 F HN -0.029 nan 8.300 nan 0.000 0.552 82 P HA 0.058 nan 4.420 nan 0.000 0.229 82 P C 0.562 177.689 177.300 -0.289 0.000 1.160 82 P CA 0.432 63.362 63.100 -0.284 0.000 0.777 82 P CB 0.019 31.570 31.700 -0.249 0.000 0.814 83 G N 0.687 109.108 108.800 -0.631 0.000 2.572 83 G HA2 0.213 4.173 3.960 -0.000 0.000 0.261 83 G HA3 0.213 4.173 3.960 -0.000 0.000 0.261 83 G C -0.740 174.188 174.900 0.045 0.000 1.197 83 G CA -0.480 44.502 45.100 -0.198 0.000 0.870 83 G HN 0.093 nan 8.290 nan 0.000 0.548 84 K N 0.708 121.137 120.400 0.047 0.000 2.262 84 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 84 K C -0.301 176.313 176.600 0.024 0.000 1.066 84 K CA -0.318 55.996 56.287 0.045 0.000 0.901 84 K CB 0.346 32.854 32.500 0.014 0.000 1.089 84 K HN 0.383 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.590 120.570 0.033 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 85 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494