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 2dyr_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 0.016 0.000 0.838 7 K CB 0.000 32.504 32.500 0.007 0.000 1.064 8 I N 0.745 121.323 120.570 0.013 0.000 5.512 8 I HA -0.333 3.837 4.170 -0.000 0.000 0.158 8 I C 0.595 176.733 176.117 0.036 0.000 1.814 8 I CA 1.291 62.591 61.300 -0.000 0.000 2.036 8 I CB -0.741 37.236 38.000 -0.039 0.000 3.352 8 I HN 0.582 nan 8.210 nan 0.000 0.169 9 K N 0.323 120.773 120.400 0.082 0.000 4.085 9 K HA 0.517 4.837 4.320 -0.000 0.000 0.195 9 K C 1.118 177.821 176.600 0.171 0.000 1.134 9 K CA 0.755 57.143 56.287 0.169 0.000 1.809 9 K CB 0.013 32.604 32.500 0.153 0.000 2.561 9 K HN 0.178 nan 8.250 nan 0.000 0.604 10 N N -1.059 117.739 118.700 0.163 0.000 2.862 10 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 10 N C -1.563 174.054 175.510 0.178 0.000 1.116 10 N CA 0.480 53.611 53.050 0.134 0.000 0.727 10 N CB -1.915 36.625 38.487 0.088 0.000 1.083 10 N HN 0.424 nan 8.380 nan 0.000 0.555 11 Y N 1.318 121.666 120.300 0.081 0.000 2.721 11 Y HA -0.022 4.528 4.550 -0.000 0.000 0.329 11 Y C 1.677 177.586 175.900 0.015 0.000 1.211 11 Y CA 1.204 59.344 58.100 0.067 0.000 1.512 11 Y CB 0.523 38.994 38.460 0.019 0.000 1.249 11 Y HN 0.287 nan 8.280 nan 0.000 0.549 12 Q N 2.450 122.075 119.800 -0.291 0.000 2.240 12 Q HA 0.130 4.470 4.340 -0.000 0.000 0.194 12 Q C 0.078 175.783 176.000 -0.493 0.000 0.982 12 Q CA 0.921 56.580 55.803 -0.241 0.000 0.842 12 Q CB 0.558 29.202 28.738 -0.157 0.000 0.941 12 Q HN 0.679 nan 8.270 nan 0.000 0.516 13 T N -1.210 112.905 114.554 -0.732 0.000 2.816 13 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 13 T C -1.765 172.495 174.700 -0.733 0.000 1.230 13 T CA -0.427 61.254 62.100 -0.699 0.000 1.007 13 T CB 1.445 70.164 68.868 -0.249 0.000 1.289 13 T HN 0.257 nan 8.240 nan 0.000 0.508 14 A N 3.967 126.590 122.820 -0.327 0.000 2.545 14 A HA 0.482 4.802 4.320 -0.000 0.000 0.253 14 A C -1.848 175.737 177.584 0.002 0.000 1.074 14 A CA -0.535 51.445 52.037 -0.095 0.000 0.760 14 A CB -0.613 18.402 19.000 0.026 0.000 1.005 14 A HN 0.626 nan 8.150 nan 0.000 0.506 15 P HA 0.220 nan 4.420 nan 0.000 0.276 15 P C -0.083 177.360 177.300 0.237 0.000 1.261 15 P CA -0.504 62.713 63.100 0.194 0.000 0.800 15 P CB 0.420 32.289 31.700 0.282 0.000 1.066 16 F N 1.172 121.194 119.950 0.119 0.000 2.607 16 F HA 0.052 4.579 4.527 -0.000 0.000 0.374 16 F C 0.353 176.251 175.800 0.163 0.000 1.104 16 F CA 0.453 58.528 58.000 0.125 0.000 1.296 16 F CB 0.252 39.306 39.000 0.090 0.000 1.085 16 F HN 0.155 nan 8.300 nan 0.000 0.584 17 D N 4.143 124.095 120.400 -0.746 0.000 2.471 17 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 17 D C 0.745 176.487 176.300 -0.930 0.000 1.116 17 D CA 0.017 53.709 54.000 -0.513 0.000 0.853 17 D CB 1.753 42.558 40.800 0.009 0.000 1.123 17 D HN 0.639 nan 8.370 nan 0.000 0.540 18 S N 3.863 119.107 115.700 -0.760 0.000 2.440 18 S HA -0.216 4.254 4.470 -0.000 0.000 0.240 18 S C 1.573 175.996 174.600 -0.295 0.000 1.014 18 S CA 0.769 58.726 58.200 -0.404 0.000 0.980 18 S CB -0.110 63.059 63.200 -0.052 0.000 0.775 18 S HN 0.531 nan 8.310 nan 0.000 0.499 19 R N -0.026 120.221 120.500 -0.422 0.000 2.189 19 R HA 0.164 4.504 4.340 -0.000 0.000 0.218 19 R C -0.271 175.570 176.300 -0.766 0.000 1.074 19 R CA 0.860 56.576 56.100 -0.639 0.000 0.991 19 R CB -0.143 29.576 30.300 -0.968 0.000 0.883 19 R HN 0.546 nan 8.270 nan 0.000 0.457 20 F N 0.552 120.461 119.950 -0.068 0.000 2.660 20 F HA 0.297 4.824 4.527 -0.000 0.000 0.352 20 F C -1.818 173.978 175.800 -0.006 0.000 1.257 20 F CA -1.907 56.091 58.000 -0.003 0.000 1.200 20 F CB 1.812 40.831 39.000 0.032 0.000 1.473 20 F HN -0.156 nan 8.300 nan 0.000 0.561 21 P HA 0.075 nan 4.420 nan 0.000 0.261 21 P C -0.443 177.025 177.300 0.279 0.000 1.268 21 P CA 0.399 63.698 63.100 0.331 0.000 0.833 21 P CB 0.489 32.397 31.700 0.346 0.000 1.231 22 N N 0.086 118.916 118.700 0.217 0.000 2.502 22 N HA 0.163 4.903 4.740 -0.000 0.000 0.280 22 N C 1.267 176.866 175.510 0.149 0.000 1.223 22 N CA -0.563 52.586 53.050 0.166 0.000 0.966 22 N CB 0.728 39.298 38.487 0.140 0.000 1.203 22 N HN -0.059 nan 8.380 nan 0.000 0.565 23 Q N -0.138 119.730 119.800 0.113 0.000 2.181 23 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 23 Q C 0.024 176.079 176.000 0.092 0.000 0.980 23 Q CA 1.026 56.885 55.803 0.093 0.000 0.862 23 Q CB -0.068 28.713 28.738 0.070 0.000 0.905 23 Q HN 0.380 nan 8.270 nan 0.000 0.429 24 N N 0.944 119.704 118.700 0.100 0.000 2.401 24 N HA -0.038 4.702 4.740 -0.000 0.000 0.255 24 N C -0.121 175.457 175.510 0.112 0.000 1.110 24 N CA 0.317 53.427 53.050 0.100 0.000 0.949 24 N CB 0.854 39.399 38.487 0.096 0.000 1.110 24 N HN 0.068 nan 8.380 nan 0.000 0.490 25 Q N 2.061 121.916 119.800 0.092 0.000 2.219 25 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 25 Q C 0.905 176.932 176.000 0.045 0.000 0.854 25 Q CA 0.084 55.921 55.803 0.057 0.000 0.960 25 Q CB 0.247 29.014 28.738 0.049 0.000 1.116 25 Q HN 0.613 nan 8.270 nan 0.000 0.500 26 T N 0.676 115.305 114.554 0.125 0.000 2.699 26 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 26 T C 1.817 176.625 174.700 0.180 0.000 1.036 26 T CA 1.490 63.737 62.100 0.245 0.000 1.147 26 T CB 0.019 69.020 68.868 0.221 0.000 0.862 26 T HN 0.276 nan 8.240 nan 0.000 0.446 27 R N 0.771 121.284 120.500 0.022 0.000 2.148 27 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 27 R C 2.445 178.491 176.300 -0.423 0.000 1.088 27 R CA 0.725 56.812 56.100 -0.021 0.000 0.985 27 R CB -0.141 30.227 30.300 0.114 0.000 0.880 27 R HN 0.211 nan 8.270 nan 0.000 0.451 28 N N 0.595 118.767 118.700 -0.880 0.000 2.084 28 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 28 N C 1.868 177.260 175.510 -0.197 0.000 1.030 28 N CA 1.615 54.048 53.050 -1.027 0.000 0.849 28 N CB -0.646 37.496 38.487 -0.575 0.000 1.012 28 N HN 0.342 nan 8.380 nan 0.000 0.423 29 c N 0.803 119.429 118.600 0.044 0.000 2.436 29 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 29 c C 2.640 176.985 174.090 0.425 0.000 1.241 29 c CA 1.047 57.549 56.329 0.288 0.000 1.721 29 c CB -1.885 40.851 42.510 0.378 0.000 2.043 29 c HN 0.676 nan 8.230 nan 0.000 0.472 30 W N 1.139 122.570 121.300 0.217 0.000 2.335 30 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 30 W C 2.373 178.924 176.519 0.054 0.000 1.213 30 W CA 2.030 59.423 57.345 0.080 0.000 1.274 30 W CB -0.808 28.649 29.460 -0.005 0.000 1.148 30 W HN 0.491 nan 8.180 nan 0.000 0.498 31 Q N 1.125 120.969 119.800 0.073 0.000 2.030 31 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 31 Q C 1.955 177.930 176.000 -0.042 0.000 0.986 31 Q CA 2.297 58.084 55.803 -0.027 0.000 0.843 31 Q CB -1.036 27.825 28.738 0.205 0.000 0.904 31 Q HN 0.232 nan 8.270 nan 0.000 0.420 32 N N -0.922 117.837 118.700 0.098 0.000 2.223 32 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 32 N C 1.565 177.154 175.510 0.133 0.000 1.016 32 N CA 1.225 54.374 53.050 0.164 0.000 0.863 32 N CB -0.284 38.382 38.487 0.300 0.000 0.983 32 N HN 0.367 nan 8.380 nan 0.000 0.429 33 Y N 1.943 122.204 120.300 -0.065 0.000 2.163 33 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 33 Y C 2.302 178.051 175.900 -0.251 0.000 1.136 33 Y CA 1.241 59.153 58.100 -0.314 0.000 1.147 33 Y CB -0.405 37.910 38.460 -0.242 0.000 0.987 33 Y HN -0.069 nan 8.280 nan 0.000 0.509 34 L N -0.155 120.892 121.223 -0.294 0.000 2.017 34 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 34 L C 2.175 178.842 176.870 -0.337 0.000 1.073 34 L CA 1.615 56.213 54.840 -0.402 0.000 0.745 34 L CB -0.703 41.019 42.059 -0.562 0.000 0.894 34 L HN 0.199 nan 8.230 nan 0.000 0.432 35 D N -0.211 119.977 120.400 -0.355 0.000 2.116 35 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 35 D C 1.874 177.899 176.300 -0.458 0.000 0.998 35 D CA 1.376 55.052 54.000 -0.541 0.000 0.836 35 D CB -0.308 39.903 40.800 -0.982 0.000 0.951 35 D HN 0.237 nan 8.370 nan 0.000 0.449 36 F N 1.070 120.798 119.950 -0.369 0.000 2.075 36 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 36 F C 2.274 177.871 175.800 -0.340 0.000 1.113 36 F CA 1.749 59.633 58.000 -0.195 0.000 1.218 36 F CB -0.567 38.360 39.000 -0.121 0.000 0.984 36 F HN 0.038 nan 8.300 nan 0.000 0.472 37 H N -0.656 118.106 119.070 -0.514 0.000 2.491 37 H HA 0.036 4.592 4.556 -0.000 0.000 0.290 37 H C 2.257 177.315 175.328 -0.451 0.000 1.050 37 H CA 1.288 56.978 56.048 -0.596 0.000 1.309 37 H CB -0.044 29.371 29.762 -0.578 0.000 1.392 37 H HN 0.232 nan 8.280 nan 0.000 0.554 38 R N -0.708 119.621 120.500 -0.285 0.000 2.062 38 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 38 R C 2.514 178.688 176.300 -0.210 0.000 1.125 38 R CA 1.150 57.123 56.100 -0.212 0.000 0.966 38 R CB -0.583 29.602 30.300 -0.192 0.000 0.861 38 R HN 0.354 nan 8.270 nan 0.000 0.433 39 c N 1.242 119.700 118.600 -0.237 0.000 2.432 39 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 39 c C 2.553 176.501 174.090 -0.236 0.000 1.249 39 c CA 1.155 57.388 56.329 -0.160 0.000 1.725 39 c CB -0.715 41.780 42.510 -0.025 0.000 2.028 39 c HN 0.550 nan 8.230 nan 0.000 0.477 40 E N 0.272 120.198 120.200 -0.456 0.000 2.118 40 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 40 E C 2.258 178.706 176.600 -0.253 0.000 0.992 40 E CA 1.358 57.483 56.400 -0.458 0.000 0.804 40 E CB -0.274 28.935 29.700 -0.818 0.000 0.741 40 E HN 0.711 nan 8.360 nan 0.000 0.458 41 K N -0.172 120.097 120.400 -0.219 0.000 2.103 41 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 41 K C 2.050 178.591 176.600 -0.100 0.000 1.052 41 K CA 0.892 57.099 56.287 -0.134 0.000 0.945 41 K CB -0.094 32.335 32.500 -0.117 0.000 0.722 41 K HN 0.147 nan 8.250 nan 0.000 0.443 42 A N 1.157 123.917 122.820 -0.101 0.000 1.902 42 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 42 A C 2.070 179.619 177.584 -0.058 0.000 1.181 42 A CA 1.406 53.401 52.037 -0.069 0.000 0.623 42 A CB -0.352 18.612 19.000 -0.060 0.000 0.818 42 A HN 0.236 nan 8.150 nan 0.000 0.443 43 M N -0.498 119.060 119.600 -0.070 0.000 2.099 43 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 43 M C 2.108 178.380 176.300 -0.048 0.000 1.067 43 M CA 1.917 57.185 55.300 -0.053 0.000 1.124 43 M CB -2.119 30.446 32.600 -0.058 0.000 1.353 43 M HN 0.362 nan 8.290 nan 0.000 0.410 44 T N 0.985 115.503 114.554 -0.060 0.000 2.962 44 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 44 T C 1.805 176.483 174.700 -0.035 0.000 1.088 44 T CA 1.187 63.261 62.100 -0.045 0.000 1.127 44 T CB -0.133 68.705 68.868 -0.050 0.000 0.883 44 T HN 0.437 nan 8.240 nan 0.000 0.493 45 A N 1.939 124.735 122.820 -0.039 0.000 1.865 45 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 45 A C 1.972 179.542 177.584 -0.024 0.000 1.315 45 A CA 0.585 52.604 52.037 -0.031 0.000 0.605 45 A CB -0.238 18.742 19.000 -0.034 0.000 0.984 45 A HN 0.153 nan 8.150 nan 0.000 0.470 46 K N 0.276 120.661 120.400 -0.024 0.000 2.633 46 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 46 K C 0.623 177.214 176.600 -0.016 0.000 1.033 46 K CA 0.734 57.010 56.287 -0.019 0.000 0.980 46 K CB -1.185 31.303 32.500 -0.018 0.000 0.800 46 K HN 0.992 nan 8.250 nan 0.000 0.493 47 G N 0.659 109.448 108.800 -0.017 0.000 2.587 47 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.274 47 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.274 47 G C 0.143 175.035 174.900 -0.013 0.000 1.046 47 G CA 0.054 45.146 45.100 -0.014 0.000 1.308 47 G HN 0.573 nan 8.290 nan 0.000 0.529 48 G N -0.277 108.514 108.800 -0.015 0.000 2.782 48 G HA2 0.684 4.644 3.960 -0.000 0.000 0.304 48 G HA3 0.684 4.644 3.960 -0.000 0.000 0.304 48 G C -1.690 173.202 174.900 -0.013 0.000 1.315 48 G CA 0.088 45.180 45.100 -0.013 0.000 0.791 48 G HN 0.523 nan 8.290 nan 0.000 0.519 49 D N -0.911 119.483 120.400 -0.010 0.000 2.278 49 D HA 0.445 5.085 4.640 -0.000 0.000 0.245 49 D C 1.322 177.618 176.300 -0.006 0.000 1.052 49 D CA -0.524 53.472 54.000 -0.006 0.000 0.834 49 D CB 2.103 42.903 40.800 -0.000 0.000 1.194 49 D HN 0.077 nan 8.370 nan 0.000 0.481 50 V N 2.752 122.662 119.914 -0.007 0.000 3.026 50 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 50 V C 2.251 178.367 176.094 0.037 0.000 1.121 50 V CA 1.719 64.015 62.300 -0.006 0.000 1.142 50 V CB -0.945 30.875 31.823 -0.005 0.000 0.730 50 V HN 0.705 nan 8.190 nan 0.000 0.503 51 S N 1.181 116.901 115.700 0.033 0.000 2.469 51 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 51 S C 1.925 176.550 174.600 0.042 0.000 0.998 51 S CA 1.442 59.666 58.200 0.040 0.000 0.957 51 S CB -0.619 62.595 63.200 0.023 0.000 0.764 51 S HN 0.650 nan 8.310 nan 0.000 0.514 52 V N -0.722 119.211 119.914 0.032 0.000 2.667 52 V HA -0.002 4.118 4.120 -0.000 0.000 0.252 52 V C 2.205 178.330 176.094 0.053 0.000 1.065 52 V CA 1.007 63.323 62.300 0.026 0.000 1.083 52 V CB -1.795 30.037 31.823 0.016 0.000 0.692 52 V HN 0.661 nan 8.190 nan 0.000 0.468 53 c N 0.311 118.969 118.600 0.097 0.000 2.576 53 c HA 0.152 4.722 4.570 -0.000 0.000 0.267 53 c C 2.437 176.709 174.090 0.303 0.000 1.364 53 c CA 0.503 56.962 56.329 0.216 0.000 1.723 53 c CB -0.996 41.574 42.510 0.100 0.000 1.778 53 c HN 0.681 nan 8.230 nan 0.000 0.572 54 E N 1.196 121.496 120.200 0.166 0.000 2.070 54 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 54 E C 1.943 178.560 176.600 0.029 0.000 1.004 54 E CA 1.549 58.004 56.400 0.092 0.000 0.805 54 E CB -0.412 29.310 29.700 0.036 0.000 0.744 54 E HN 0.763 nan 8.360 nan 0.000 0.451 55 W N 0.272 121.466 121.300 -0.176 0.000 2.318 55 W HA -0.308 4.352 4.660 -0.000 0.000 0.313 55 W C 1.627 178.061 176.519 -0.140 0.000 1.221 55 W CA 1.942 59.147 57.345 -0.233 0.000 1.266 55 W CB -0.742 28.531 29.460 -0.311 0.000 1.150 55 W HN 0.244 nan 8.180 nan 0.000 0.496 56 Y N -0.004 120.402 120.300 0.177 0.000 2.224 56 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 56 Y C 2.897 178.808 175.900 0.018 0.000 1.146 56 Y CA 1.760 59.943 58.100 0.138 0.000 1.182 56 Y CB -0.875 37.771 38.460 0.309 0.000 0.983 56 Y HN -0.104 nan 8.280 nan 0.000 0.524 57 R N 0.467 120.985 120.500 0.030 0.000 2.081 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 57 R C 2.248 178.137 176.300 -0.684 0.000 1.131 57 R CA 1.081 56.855 56.100 -0.544 0.000 0.960 57 R CB 0.046 29.897 30.300 -0.748 0.000 0.856 57 R HN 0.158 nan 8.270 nan 0.000 0.436 58 R N 0.041 120.176 120.500 -0.609 0.000 2.075 58 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 58 R C 2.292 178.207 176.300 -0.641 0.000 1.126 58 R CA 0.994 56.604 56.100 -0.817 0.000 0.963 58 R CB -0.963 28.518 30.300 -1.366 0.000 0.858 58 R HN 0.157 nan 8.270 nan 0.000 0.435 59 V N 1.365 120.953 119.914 -0.542 0.000 2.261 59 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 59 V C 2.330 178.396 176.094 -0.047 0.000 1.047 59 V CA 2.095 64.256 62.300 -0.231 0.000 1.015 59 V CB -0.823 30.858 31.823 -0.236 0.000 0.642 59 V HN 0.342 nan 8.190 nan 0.000 0.446 60 Y N 0.740 121.018 120.300 -0.036 0.000 2.293 60 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 60 Y C 2.270 178.193 175.900 0.038 0.000 1.137 60 Y CA 1.289 59.432 58.100 0.072 0.000 1.202 60 Y CB -0.625 37.947 38.460 0.187 0.000 0.990 60 Y HN 0.010 nan 8.280 nan 0.000 0.537 61 K N 0.492 120.487 120.400 -0.676 0.000 2.097 61 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 61 K C 2.232 178.716 176.600 -0.194 0.000 1.050 61 K CA 1.261 57.237 56.287 -0.519 0.000 0.938 61 K CB -0.262 31.861 32.500 -0.628 0.000 0.718 61 K HN 0.418 nan 8.250 nan 0.000 0.442 62 S N 1.262 116.882 115.700 -0.134 0.000 2.368 62 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 62 S C 2.010 176.593 174.600 -0.030 0.000 1.029 62 S CA 0.876 59.052 58.200 -0.040 0.000 0.988 62 S CB -0.020 63.207 63.200 0.045 0.000 0.838 62 S HN 0.191 nan 8.310 nan 0.000 0.462 63 L N 0.381 121.606 121.223 0.002 0.000 2.168 63 L HA 0.119 4.459 4.340 -0.000 0.000 0.203 63 L C 0.621 177.466 176.870 -0.041 0.000 1.078 63 L CA 0.056 54.898 54.840 0.002 0.000 0.780 63 L CB -0.394 41.698 42.059 0.054 0.000 0.939 63 L HN 0.241 nan 8.230 nan 0.000 0.451 64 c N 1.405 120.029 118.600 0.040 0.000 2.585 64 c HA 0.287 4.857 4.570 -0.000 0.000 0.406 64 c C -1.771 172.199 174.090 -0.199 0.000 1.312 64 c CA -1.344 54.971 56.329 -0.023 0.000 1.924 64 c CB -0.186 42.493 42.510 0.281 0.000 2.578 64 c HN 0.081 nan 8.230 nan 0.000 0.580 65 P HA 0.114 nan 4.420 nan 0.000 0.265 65 P C 0.912 178.045 177.300 -0.278 0.000 1.193 65 P CA 0.239 63.023 63.100 -0.527 0.000 0.765 65 P CB 0.388 31.447 31.700 -1.068 0.000 0.823 66 I N 1.573 122.049 120.570 -0.157 0.000 2.194 66 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 66 I C 2.153 178.245 176.117 -0.041 0.000 1.093 66 I CA 2.278 63.541 61.300 -0.062 0.000 1.355 66 I CB -0.577 37.395 38.000 -0.048 0.000 1.046 66 I HN 0.424 nan 8.210 nan 0.000 0.413 67 S N -0.316 115.354 115.700 -0.050 0.000 2.419 67 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 67 S C 1.619 176.225 174.600 0.011 0.000 1.016 67 S CA 0.611 58.815 58.200 0.007 0.000 0.974 67 S CB -0.634 62.593 63.200 0.045 0.000 0.786 67 S HN 0.449 nan 8.310 nan 0.000 0.492 68 W N 1.791 122.844 121.300 -0.411 0.000 2.408 68 W HA 0.162 4.822 4.660 -0.000 0.000 0.311 68 W C 2.612 178.550 176.519 -0.968 0.000 1.190 68 W CA -0.361 56.460 57.345 -0.874 0.000 1.321 68 W CB -1.358 27.493 29.460 -1.015 0.000 1.143 68 W HN 0.133 nan 8.180 nan 0.000 0.501 69 V N 0.165 119.942 119.914 -0.227 0.000 2.332 69 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 69 V C 2.494 178.650 176.094 0.102 0.000 1.055 69 V CA 2.330 64.659 62.300 0.048 0.000 1.038 69 V CB -1.490 30.510 31.823 0.296 0.000 0.651 69 V HN 0.272 nan 8.190 nan 0.000 0.450 70 S N -0.517 115.211 115.700 0.047 0.000 2.370 70 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 70 S C 2.059 176.692 174.600 0.056 0.000 1.033 70 S CA 2.445 60.684 58.200 0.064 0.000 1.011 70 S CB -0.416 62.804 63.200 0.034 0.000 0.852 70 S HN 0.690 nan 8.310 nan 0.000 0.457 71 T N 0.892 115.430 114.554 -0.026 0.000 2.777 71 T HA -0.054 4.295 4.350 -0.000 0.000 0.266 71 T C 1.357 176.162 174.700 0.175 0.000 1.040 71 T CA 1.197 63.299 62.100 0.004 0.000 1.141 71 T CB -0.373 68.424 68.868 -0.117 0.000 0.868 71 T HN 0.525 nan 8.240 nan 0.000 0.444 72 W N 2.106 123.453 121.300 0.077 0.000 2.358 72 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 72 W C 1.980 178.549 176.519 0.085 0.000 1.208 72 W CA 0.265 57.693 57.345 0.138 0.000 1.274 72 W CB -1.170 28.218 29.460 -0.119 0.000 1.138 72 W HN 0.309 nan 8.180 nan 0.000 0.515 73 D N 0.098 120.683 120.400 0.307 0.000 2.097 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 73 D C 1.576 177.949 176.300 0.122 0.000 0.989 73 D CA 1.653 55.759 54.000 0.176 0.000 0.827 73 D CB -0.606 40.311 40.800 0.195 0.000 0.966 73 D HN 0.044 nan 8.370 nan 0.000 0.456 74 D N 0.263 120.744 120.400 0.135 0.000 2.149 74 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 74 D C 2.163 178.534 176.300 0.119 0.000 0.990 74 D CA 0.719 54.782 54.000 0.106 0.000 0.839 74 D CB -0.122 40.733 40.800 0.091 0.000 0.948 74 D HN 0.194 nan 8.370 nan 0.000 0.460 75 R N 0.138 120.749 120.500 0.184 0.000 2.090 75 R HA 0.091 4.431 4.340 -0.000 0.000 0.228 75 R C 2.397 178.815 176.300 0.197 0.000 1.110 75 R CA 0.563 56.793 56.100 0.217 0.000 0.973 75 R CB 0.048 30.544 30.300 0.327 0.000 0.869 75 R HN 0.114 nan 8.270 nan 0.000 0.440 76 R N 0.177 120.753 120.500 0.126 0.000 2.096 76 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 76 R C 2.244 178.552 176.300 0.014 0.000 1.127 76 R CA 1.385 57.480 56.100 -0.008 0.000 0.968 76 R CB -0.246 29.893 30.300 -0.268 0.000 0.861 76 R HN 0.194 nan 8.270 nan 0.000 0.440 77 A N 0.883 123.720 122.820 0.028 0.000 1.930 77 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 77 A C 1.956 179.565 177.584 0.042 0.000 1.175 77 A CA 1.268 53.323 52.037 0.030 0.000 0.627 77 A CB -0.309 18.714 19.000 0.039 0.000 0.815 77 A HN 0.376 nan 8.150 nan 0.000 0.443 78 E N -1.108 119.127 120.200 0.059 0.000 2.285 78 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 78 E C 1.129 177.763 176.600 0.057 0.000 0.997 78 E CA 0.694 57.128 56.400 0.056 0.000 0.845 78 E CB -0.187 29.552 29.700 0.065 0.000 0.782 78 E HN 0.730 nan 8.360 nan 0.000 0.491 79 G N 0.647 109.490 108.800 0.071 0.000 2.131 79 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 79 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 79 G C 0.745 175.697 174.900 0.087 0.000 0.990 79 G CA 0.718 45.861 45.100 0.070 0.000 0.671 79 G HN 0.414 nan 8.290 nan 0.000 0.521 80 T N -2.379 112.243 114.554 0.114 0.000 3.129 80 T HA 0.507 4.857 4.350 -0.000 0.000 0.267 80 T C 0.553 175.339 174.700 0.143 0.000 1.018 80 T CA -0.250 61.911 62.100 0.102 0.000 0.903 80 T CB 0.136 69.051 68.868 0.078 0.000 1.067 80 T HN 0.700 nan 8.240 nan 0.000 0.549 81 F N 5.176 125.150 119.950 0.039 0.000 2.502 81 F HA 0.326 4.853 4.527 -0.000 0.000 0.371 81 F C -0.911 174.913 175.800 0.039 0.000 1.083 81 F CA -2.500 55.529 58.000 0.049 0.000 1.174 81 F CB 1.173 40.190 39.000 0.029 0.000 1.096 81 F HN -0.031 nan 8.300 nan 0.000 0.545 82 P HA 0.052 nan 4.420 nan 0.000 0.229 82 P C 0.571 177.691 177.300 -0.300 0.000 1.160 82 P CA 0.447 63.369 63.100 -0.298 0.000 0.777 82 P CB 0.011 31.552 31.700 -0.266 0.000 0.814 83 G N 0.664 109.082 108.800 -0.637 0.000 2.572 83 G HA2 0.223 4.183 3.960 -0.000 0.000 0.261 83 G HA3 0.223 4.183 3.960 -0.000 0.000 0.261 83 G C -0.747 174.179 174.900 0.045 0.000 1.197 83 G CA -0.486 44.498 45.100 -0.192 0.000 0.870 83 G HN 0.098 nan 8.290 nan 0.000 0.548 84 K N 0.648 121.078 120.400 0.049 0.000 2.262 84 K HA 0.521 4.841 4.320 -0.000 0.000 0.282 84 K C -0.291 176.324 176.600 0.026 0.000 1.066 84 K CA -0.325 55.989 56.287 0.046 0.000 0.901 84 K CB 0.341 32.850 32.500 0.014 0.000 1.089 84 K HN 0.384 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.591 120.570 0.035 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 85 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494