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 1d1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKDGEV KPWPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 E N 3.188 123.404 120.200 0.028 0.000 2.373 2 E HA 0.324 4.675 4.350 0.000 0.000 0.267 2 E C -1.090 175.524 176.600 0.023 0.000 1.032 2 E CA 0.076 56.495 56.400 0.032 0.000 0.889 2 E CB 0.788 30.513 29.700 0.040 0.000 0.984 2 E HN 0.497 nan 8.360 nan 0.000 0.425 3 Q N 2.288 122.102 119.800 0.025 0.000 2.340 3 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 3 Q C -0.373 175.646 176.000 0.032 0.000 1.031 3 Q CA -0.539 55.281 55.803 0.028 0.000 0.804 3 Q CB 2.409 31.172 28.738 0.040 0.000 1.286 3 Q HN 0.303 nan 8.270 nan 0.000 0.448 4 R N 1.459 121.982 120.500 0.039 0.000 2.711 4 R HA 0.792 5.132 4.340 0.000 0.000 0.284 4 R C -0.510 175.842 176.300 0.086 0.000 0.968 4 R CA -0.704 55.441 56.100 0.076 0.000 0.924 4 R CB 2.076 32.404 30.300 0.047 0.000 1.162 4 R HN 0.611 nan 8.270 nan 0.000 0.465 5 I N 0.286 120.935 120.570 0.132 0.000 2.692 5 I HA 0.253 4.423 4.170 0.000 0.000 0.293 5 I C -0.205 176.006 176.117 0.155 0.000 1.200 5 I CA -0.400 60.982 61.300 0.136 0.000 1.036 5 I CB 2.478 40.589 38.000 0.185 0.000 1.258 5 I HN 0.826 nan 8.210 nan 0.000 0.421 6 T N 3.681 118.309 114.554 0.124 0.000 2.855 6 T HA 0.074 4.424 4.350 0.000 0.000 0.314 6 T C 1.059 175.817 174.700 0.096 0.000 1.077 6 T CA -0.141 62.026 62.100 0.112 0.000 1.095 6 T CB 0.937 69.841 68.868 0.061 0.000 0.987 6 T HN 0.682 nan 8.240 nan 0.000 0.546 7 L N 1.062 122.302 121.223 0.028 0.000 2.042 7 L HA 0.034 4.374 4.340 0.000 0.000 0.210 7 L C 2.671 179.580 176.870 0.065 0.000 1.076 7 L CA 1.935 56.778 54.840 0.005 0.000 0.749 7 L CB -0.889 41.089 42.059 -0.136 0.000 0.893 7 L HN 0.908 nan 8.230 nan 0.000 0.432 8 K N -0.791 119.624 120.400 0.025 0.000 2.057 8 K HA -0.198 4.123 4.320 0.000 0.000 0.207 8 K C 1.771 178.399 176.600 0.046 0.000 1.049 8 K CA 1.802 58.100 56.287 0.018 0.000 0.931 8 K CB -0.136 32.353 32.500 -0.018 0.000 0.714 8 K HN 0.394 nan 8.250 nan 0.000 0.440 9 D N -0.552 119.885 120.400 0.061 0.000 2.144 9 D HA -0.165 4.475 4.640 0.000 0.000 0.200 9 D C 1.681 178.036 176.300 0.091 0.000 0.978 9 D CA 0.940 54.971 54.000 0.052 0.000 0.833 9 D CB -0.236 40.593 40.800 0.049 0.000 0.961 9 D HN 0.258 nan 8.370 nan 0.000 0.470 10 Y N 1.616 121.951 120.300 0.058 0.000 2.145 10 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 10 Y C 2.317 178.320 175.900 0.172 0.000 1.145 10 Y CA 1.818 60.010 58.100 0.154 0.000 1.148 10 Y CB -0.284 38.279 38.460 0.172 0.000 0.981 10 Y HN -0.054 nan 8.280 nan 0.000 0.507 11 A N 0.056 123.059 122.820 0.306 0.000 1.908 11 A HA -0.280 4.041 4.320 0.000 0.000 0.218 11 A C 2.319 179.941 177.584 0.062 0.000 1.181 11 A CA 2.105 54.261 52.037 0.198 0.000 0.627 11 A CB -0.892 18.198 19.000 0.149 0.000 0.818 11 A HN 0.624 nan 8.150 nan 0.000 0.445 12 M N -1.441 118.166 119.600 0.012 0.000 2.108 12 M HA -0.185 4.295 4.480 0.000 0.000 0.261 12 M C 2.291 178.509 176.300 -0.137 0.000 1.066 12 M CA 2.184 57.455 55.300 -0.049 0.000 1.107 12 M CB -0.070 32.495 32.600 -0.057 0.000 1.356 12 M HN 0.457 nan 8.290 nan 0.000 0.406 13 R N -0.622 119.717 120.500 -0.269 0.000 2.093 13 R HA -0.036 4.305 4.340 0.000 0.000 0.224 13 R C 1.118 177.068 176.300 -0.583 0.000 1.101 13 R CA 1.701 57.493 56.100 -0.514 0.000 0.979 13 R CB -0.261 29.505 30.300 -0.890 0.000 0.877 13 R HN 0.300 nan 8.270 nan 0.000 0.441 14 F N -0.337 119.498 119.950 -0.192 0.000 2.720 14 F HA 0.476 5.003 4.527 0.000 0.000 0.301 14 F C 0.935 176.703 175.800 -0.054 0.000 1.103 14 F CA 0.450 58.351 58.000 -0.164 0.000 1.291 14 F CB 0.559 39.383 39.000 -0.294 0.000 1.086 14 F HN 0.271 nan 8.300 nan 0.000 0.592 15 G N 0.665 109.527 108.800 0.104 0.000 2.733 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 15 G C 0.205 175.198 174.900 0.154 0.000 1.373 15 G CA -0.483 44.679 45.100 0.103 0.000 0.838 15 G HN 0.261 nan 8.290 nan 0.000 0.588 16 Q N -0.352 119.526 119.800 0.130 0.000 2.435 16 Q HA 0.014 4.354 4.340 0.000 0.000 0.207 16 Q C 2.633 178.719 176.000 0.144 0.000 0.956 16 Q CA 1.494 57.386 55.803 0.149 0.000 0.917 16 Q CB 0.040 28.856 28.738 0.131 0.000 0.997 16 Q HN 0.658 nan 8.270 nan 0.000 0.497 17 T N 0.653 115.281 114.554 0.124 0.000 2.770 17 T HA -0.087 4.263 4.350 0.000 0.000 0.258 17 T C 1.653 176.422 174.700 0.116 0.000 1.039 17 T CA 0.973 63.139 62.100 0.109 0.000 1.143 17 T CB 0.011 68.930 68.868 0.085 0.000 0.866 17 T HN 0.022 nan 8.240 nan 0.000 0.428 18 K N 1.009 121.484 120.400 0.126 0.000 2.009 18 K HA -0.073 4.248 4.320 0.000 0.000 0.210 18 K C 2.463 179.157 176.600 0.156 0.000 1.049 18 K CA 1.595 57.953 56.287 0.119 0.000 0.929 18 K CB -0.924 31.656 32.500 0.133 0.000 0.714 18 K HN 0.235 nan 8.250 nan 0.000 0.440 19 T N 0.415 115.116 114.554 0.245 0.000 2.699 19 T HA -0.238 4.113 4.350 0.000 0.000 0.268 19 T C 1.814 176.616 174.700 0.169 0.000 1.036 19 T CA 1.595 63.873 62.100 0.298 0.000 1.147 19 T CB -0.502 68.576 68.868 0.351 0.000 0.862 19 T HN 0.374 nan 8.240 nan 0.000 0.446 20 A N 1.125 124.037 122.820 0.153 0.000 1.933 20 A HA -0.102 4.218 4.320 0.000 0.000 0.218 20 A C 2.271 179.905 177.584 0.083 0.000 1.175 20 A CA 1.721 53.833 52.037 0.125 0.000 0.628 20 A CB -0.411 18.675 19.000 0.143 0.000 0.814 20 A HN 0.308 nan 8.150 nan 0.000 0.444 21 K N 0.239 120.687 120.400 0.080 0.000 2.025 21 K HA -0.093 4.227 4.320 0.000 0.000 0.207 21 K C 1.569 178.185 176.600 0.028 0.000 1.049 21 K CA 1.615 57.932 56.287 0.051 0.000 0.933 21 K CB -0.291 32.238 32.500 0.049 0.000 0.714 21 K HN 0.432 nan 8.250 nan 0.000 0.438 22 D N 0.109 120.529 120.400 0.033 0.000 2.123 22 D HA -0.147 4.493 4.640 0.000 0.000 0.196 22 D C 1.653 177.940 176.300 -0.021 0.000 0.992 22 D CA 1.185 55.184 54.000 -0.001 0.000 0.833 22 D CB -0.031 40.770 40.800 0.001 0.000 0.954 22 D HN 0.181 nan 8.370 nan 0.000 0.455 23 L N -0.807 120.407 121.223 -0.014 0.000 2.509 23 L HA 0.208 4.549 4.340 0.000 0.000 0.222 23 L C 1.264 178.105 176.870 -0.047 0.000 1.123 23 L CA 0.341 55.168 54.840 -0.022 0.000 0.856 23 L CB -0.128 41.944 42.059 0.021 0.000 0.985 23 L HN 0.077 nan 8.230 nan 0.000 0.456 24 G N 1.471 110.249 108.800 -0.036 0.000 2.256 24 G HA2 -0.203 3.758 3.960 0.000 0.000 0.272 24 G HA3 -0.203 3.758 3.960 0.000 0.000 0.272 24 G C 0.015 174.829 174.900 -0.144 0.000 1.076 24 G CA 0.355 45.414 45.100 -0.069 0.000 0.882 24 G HN 0.299 nan 8.290 nan 0.000 0.497 25 V N -3.875 115.960 119.914 -0.132 0.000 3.139 25 V HA 0.883 5.003 4.120 0.000 0.000 0.310 25 V C 0.249 176.303 176.094 -0.066 0.000 1.260 25 V CA -2.366 59.784 62.300 -0.250 0.000 1.064 25 V CB 1.218 32.878 31.823 -0.272 0.000 1.160 25 V HN 0.308 nan 8.190 nan 0.000 0.470 26 Y N -0.098 120.201 120.300 -0.002 0.000 2.320 26 Y HA 0.328 4.879 4.550 0.001 0.000 0.324 26 Y C 1.672 177.610 175.900 0.063 0.000 1.190 26 Y CA -0.509 57.607 58.100 0.026 0.000 1.215 26 Y CB 1.629 40.099 38.460 0.017 0.000 1.221 26 Y HN 0.674 nan 8.280 nan 0.000 0.486 27 Q N 0.774 120.716 119.800 0.236 0.000 2.181 27 Q HA -0.199 4.141 4.340 0.000 0.000 0.205 27 Q C 2.193 178.293 176.000 0.167 0.000 0.980 27 Q CA 2.038 57.944 55.803 0.171 0.000 0.862 27 Q CB -0.065 28.745 28.738 0.120 0.000 0.905 27 Q HN 0.812 nan 8.270 nan 0.000 0.429 28 S N 0.283 116.077 115.700 0.158 0.000 2.368 28 S HA -0.180 4.291 4.470 0.000 0.000 0.225 28 S C 2.168 176.872 174.600 0.174 0.000 1.030 28 S CA 0.925 59.205 58.200 0.132 0.000 0.999 28 S CB -0.549 62.709 63.200 0.096 0.000 0.844 28 S HN 0.412 nan 8.310 nan 0.000 0.459 29 A N 1.586 124.541 122.820 0.225 0.000 1.908 29 A HA 0.045 4.365 4.320 0.000 0.000 0.218 29 A C 2.218 180.000 177.584 0.329 0.000 1.181 29 A CA 1.576 53.770 52.037 0.261 0.000 0.627 29 A CB -0.784 18.345 19.000 0.215 0.000 0.818 29 A HN 0.548 nan 8.150 nan 0.000 0.445 30 I N -0.175 120.573 120.570 0.296 0.000 2.500 30 I HA -0.174 3.996 4.170 0.000 0.000 0.252 30 I C 2.366 178.585 176.117 0.170 0.000 1.142 30 I CA 1.034 62.482 61.300 0.248 0.000 1.451 30 I CB -0.212 37.924 38.000 0.227 0.000 1.093 30 I HN 0.475 nan 8.210 nan 0.000 0.430 31 N N 0.843 119.652 118.700 0.182 0.000 2.188 31 N HA -0.206 4.534 4.740 0.000 0.000 0.184 31 N C 1.949 177.612 175.510 0.254 0.000 1.018 31 N CA 1.029 54.208 53.050 0.215 0.000 0.858 31 N CB 0.110 38.703 38.487 0.176 0.000 0.989 31 N HN 0.254 nan 8.380 nan 0.000 0.426 32 K N 0.742 121.252 120.400 0.182 0.000 2.009 32 K HA -0.107 4.213 4.320 0.000 0.000 0.210 32 K C 1.932 178.619 176.600 0.145 0.000 1.049 32 K CA 1.395 57.777 56.287 0.157 0.000 0.929 32 K CB -0.238 32.353 32.500 0.152 0.000 0.714 32 K HN 0.212 nan 8.250 nan 0.000 0.440 33 A N 0.989 123.876 122.820 0.110 0.000 1.969 33 A HA -0.093 4.228 4.320 0.000 0.000 0.218 33 A C 2.071 179.620 177.584 -0.058 0.000 1.169 33 A CA 1.077 53.105 52.037 -0.015 0.000 0.635 33 A CB -0.369 18.537 19.000 -0.156 0.000 0.810 33 A HN 0.264 nan 8.150 nan 0.000 0.445 34 I N -1.565 118.996 120.570 -0.016 0.000 2.286 34 I HA -0.172 3.998 4.170 0.000 0.000 0.245 34 I C 2.395 178.445 176.117 -0.111 0.000 1.104 34 I CA 0.978 62.231 61.300 -0.078 0.000 1.397 34 I CB -0.549 37.402 38.000 -0.081 0.000 1.072 34 I HN 0.407 nan 8.210 nan 0.000 0.417 35 H N 0.708 119.778 119.070 -0.000 0.000 2.389 35 H HA -0.037 4.519 4.556 0.001 0.000 0.299 35 H C 2.263 177.591 175.328 -0.001 0.000 1.081 35 H CA 1.515 57.566 56.048 0.004 0.000 1.345 35 H CB 0.112 29.883 29.762 0.015 0.000 1.393 35 H HN 0.326 nan 8.280 nan 0.000 0.520 36 A N 0.280 123.159 122.820 0.098 0.000 2.172 36 A HA 0.104 4.424 4.320 0.000 0.000 0.216 36 A C 2.007 179.596 177.584 0.008 0.000 1.154 36 A CA 1.139 53.208 52.037 0.052 0.000 0.701 36 A CB -0.460 18.567 19.000 0.045 0.000 0.789 36 A HN 0.550 nan 8.150 nan 0.000 0.465 37 G N -0.781 108.004 108.800 -0.024 0.000 2.147 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 37 G C 0.183 175.051 174.900 -0.053 0.000 1.005 37 G CA 0.213 45.288 45.100 -0.042 0.000 0.713 37 G HN 0.705 nan 8.290 nan 0.000 0.515 38 R N -0.472 119.980 120.500 -0.081 0.000 2.590 38 R HA 0.353 4.693 4.340 0.000 0.000 0.274 38 R C 0.332 176.561 176.300 -0.120 0.000 1.061 38 R CA -0.032 56.004 56.100 -0.107 0.000 1.081 38 R CB 0.391 30.595 30.300 -0.160 0.000 0.984 38 R HN 0.063 nan 8.270 nan 0.000 0.448 39 K N 2.661 123.018 120.400 -0.072 0.000 2.480 39 K HA 0.170 4.490 4.320 0.000 0.000 0.241 39 K C -0.517 176.082 176.600 -0.001 0.000 1.261 39 K CA 0.261 56.538 56.287 -0.018 0.000 1.193 39 K CB -0.195 32.318 32.500 0.023 0.000 1.598 39 K HN 0.363 nan 8.250 nan 0.000 0.278 40 I N 2.905 123.409 120.570 -0.111 0.000 2.359 40 I HA 0.376 4.546 4.170 0.000 0.000 0.294 40 I C -0.369 175.714 176.117 -0.058 0.000 0.987 40 I CA -1.151 60.020 61.300 -0.215 0.000 1.225 40 I CB 0.695 38.364 38.000 -0.551 0.000 1.366 40 I HN 0.196 nan 8.210 nan 0.000 0.466 41 F N 5.662 125.543 119.950 -0.115 0.000 2.588 41 F HA 0.797 5.324 4.527 0.000 0.000 0.310 41 F C -1.834 173.900 175.800 -0.110 0.000 1.082 41 F CA -1.294 56.650 58.000 -0.094 0.000 0.929 41 F CB 0.865 39.823 39.000 -0.070 0.000 1.254 41 F HN 0.029 nan 8.300 nan 0.000 0.455 42 L N 2.131 123.273 121.223 -0.135 0.000 2.331 42 L HA 0.757 5.097 4.340 0.000 0.000 0.275 42 L C 0.253 177.031 176.870 -0.153 0.000 1.022 42 L CA -0.577 54.103 54.840 -0.267 0.000 0.812 42 L CB 1.900 43.771 42.059 -0.314 0.000 1.257 42 L HN 0.931 nan 8.230 nan 0.000 0.435 43 T N -0.389 113.936 114.554 -0.381 0.000 2.856 43 T HA 0.835 5.185 4.350 0.000 0.000 0.283 43 T C -0.384 174.138 174.700 -0.297 0.000 1.008 43 T CA -0.519 61.409 62.100 -0.286 0.000 0.997 43 T CB 1.076 69.734 68.868 -0.350 0.000 0.992 43 T HN 0.281 nan 8.240 nan 0.000 0.454 44 I N 2.680 123.187 120.570 -0.104 0.000 2.404 44 I HA 0.407 4.577 4.170 0.000 0.000 0.293 44 I C 0.088 176.216 176.117 0.017 0.000 0.992 44 I CA -0.761 60.523 61.300 -0.027 0.000 1.149 44 I CB 1.820 39.851 38.000 0.052 0.000 1.315 44 I HN 0.729 nan 8.210 nan 0.000 0.446 45 N N 2.903 121.631 118.700 0.047 0.000 2.430 45 N HA 0.480 5.220 4.740 0.000 0.000 0.298 45 N C 0.709 176.252 175.510 0.055 0.000 1.130 45 N CA -0.393 52.698 53.050 0.069 0.000 0.894 45 N CB 1.800 40.351 38.487 0.107 0.000 1.209 45 N HN 0.705 nan 8.380 nan 0.000 0.503 46 A N 0.690 123.540 122.820 0.050 0.000 2.015 46 A HA -0.177 4.144 4.320 0.000 0.000 0.219 46 A C 1.201 178.807 177.584 0.036 0.000 1.163 46 A CA 1.564 53.626 52.037 0.041 0.000 0.646 46 A CB -0.521 18.500 19.000 0.036 0.000 0.806 46 A HN 0.866 nan 8.150 nan 0.000 0.448 47 D N -1.623 118.799 120.400 0.036 0.000 2.350 47 D HA 0.207 4.847 4.640 0.000 0.000 0.216 47 D C 1.255 177.570 176.300 0.026 0.000 0.968 47 D CA 1.009 55.027 54.000 0.028 0.000 0.894 47 D CB -0.651 40.165 40.800 0.027 0.000 0.909 47 D HN 0.808 nan 8.370 nan 0.000 0.520 48 G N -0.882 107.937 108.800 0.033 0.000 2.157 48 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 48 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 48 G C 0.180 175.095 174.900 0.024 0.000 0.982 48 G CA 0.135 45.251 45.100 0.025 0.000 0.650 48 G HN 0.408 nan 8.290 nan 0.000 0.527 49 S N -0.494 115.230 115.700 0.041 0.000 2.537 49 S HA 0.642 5.112 4.470 0.000 0.000 0.275 49 S C 0.263 174.909 174.600 0.077 0.000 1.272 49 S CA -0.355 57.878 58.200 0.055 0.000 1.050 49 S CB 2.335 65.573 63.200 0.063 0.000 0.961 49 S HN 0.657 nan 8.310 nan 0.000 0.496 50 V N 4.227 124.178 119.914 0.062 0.000 2.604 50 V HA 0.623 4.743 4.120 0.000 0.000 0.305 50 V C -1.030 175.124 176.094 0.100 0.000 1.043 50 V CA -0.725 61.576 62.300 0.001 0.000 0.888 50 V CB 1.213 32.954 31.823 -0.137 0.000 0.995 50 V HN 0.905 nan 8.190 nan 0.000 0.429 51 Y N 2.264 122.504 120.300 -0.099 0.000 2.588 51 Y HA 0.950 5.500 4.550 0.000 0.000 0.343 51 Y C -0.309 175.506 175.900 -0.143 0.000 1.065 51 Y CA -1.276 56.762 58.100 -0.103 0.000 1.038 51 Y CB 1.734 40.147 38.460 -0.077 0.000 1.297 51 Y HN 0.698 nan 8.280 nan 0.000 0.467 52 A N 1.422 124.236 122.820 -0.011 0.000 2.337 52 A HA 0.822 5.142 4.320 0.000 0.000 0.331 52 A C -0.982 176.507 177.584 -0.159 0.000 1.137 52 A CA -0.760 51.183 52.037 -0.157 0.000 0.807 52 A CB 1.414 20.442 19.000 0.046 0.000 1.250 52 A HN 0.860 nan 8.150 nan 0.000 0.468 53 E N -0.202 119.667 120.200 -0.552 0.000 2.433 53 E HA 0.547 4.898 4.350 0.000 0.000 0.273 53 E C -1.304 175.052 176.600 -0.407 0.000 0.950 53 E CA -0.693 55.446 56.400 -0.435 0.000 0.796 53 E CB 2.482 31.873 29.700 -0.516 0.000 1.330 53 E HN 0.694 nan 8.360 nan 0.000 0.455 54 E N 0.817 120.974 120.200 -0.072 0.000 2.292 54 E HA 0.338 4.688 4.350 0.000 0.000 0.272 54 E C -1.551 175.132 176.600 0.140 0.000 0.881 54 E CA -0.705 55.713 56.400 0.031 0.000 0.754 54 E CB 1.923 31.644 29.700 0.035 0.000 1.201 54 E HN 0.181 nan 8.360 nan 0.000 0.425 55 V N 4.808 124.819 119.914 0.162 0.000 2.389 55 V HA 0.378 4.498 4.120 0.000 0.000 0.264 55 V C -0.005 176.133 176.094 0.073 0.000 1.049 55 V CA -0.019 62.356 62.300 0.125 0.000 0.932 55 V CB 0.602 32.486 31.823 0.102 0.000 1.011 55 V HN 0.555 nan 8.190 nan 0.000 0.475 56 K N 2.997 123.438 120.400 0.068 0.000 2.543 56 K HA 0.305 4.626 4.320 0.000 0.000 0.255 56 K C -1.035 175.593 176.600 0.047 0.000 0.934 56 K CA -0.684 55.636 56.287 0.053 0.000 0.810 56 K CB 1.653 34.190 32.500 0.061 0.000 1.315 56 K HN 0.603 nan 8.250 nan 0.000 0.433 57 D N 2.279 122.701 120.400 0.037 0.000 2.708 57 D HA -0.185 4.455 4.640 0.000 0.000 0.236 57 D C 0.621 176.938 176.300 0.029 0.000 1.146 57 D CA 2.001 56.020 54.000 0.031 0.000 0.662 57 D CB -1.168 39.651 40.800 0.032 0.000 1.059 57 D HN 1.065 nan 8.370 nan 0.000 0.428 58 G N -0.301 108.516 108.800 0.028 0.000 2.162 58 G HA2 -0.321 3.640 3.960 0.000 0.000 0.260 58 G HA3 -0.321 3.640 3.960 0.000 0.000 0.260 58 G C 0.167 175.087 174.900 0.032 0.000 0.976 58 G CA 1.111 46.227 45.100 0.026 0.000 0.655 58 G HN 0.778 nan 8.290 nan 0.000 0.533 59 E N -1.608 118.617 120.200 0.042 0.000 2.445 59 E HA 0.711 5.062 4.350 0.000 0.000 0.273 59 E C -1.085 175.560 176.600 0.075 0.000 0.961 59 E CA -1.211 55.220 56.400 0.052 0.000 0.807 59 E CB 1.952 31.680 29.700 0.046 0.000 1.362 59 E HN 0.278 nan 8.360 nan 0.000 0.453 60 V N 1.654 121.622 119.914 0.091 0.000 2.328 60 V HA 0.334 4.454 4.120 0.000 0.000 0.278 60 V C -0.428 175.738 176.094 0.119 0.000 1.021 60 V CA -0.414 61.969 62.300 0.138 0.000 0.838 60 V CB 0.393 32.322 31.823 0.177 0.000 0.999 60 V HN 0.614 nan 8.190 nan 0.000 0.447 61 K N 5.683 126.151 120.400 0.112 0.000 2.395 61 K HA 0.782 5.103 4.320 0.000 0.000 0.245 61 K C -3.104 173.546 176.600 0.084 0.000 1.017 61 K CA -2.325 54.014 56.287 0.088 0.000 0.852 61 K CB 1.558 34.103 32.500 0.076 0.000 1.311 61 K HN 0.201 nan 8.250 nan 0.000 0.452 62 P HA 0.036 nan 4.420 nan 0.000 0.272 62 P C -1.456 175.923 177.300 0.132 0.000 1.223 62 P CA -0.057 63.087 63.100 0.072 0.000 0.784 62 P CB 0.281 31.995 31.700 0.023 0.000 0.923 63 W N 4.465 125.719 121.300 -0.078 0.000 2.900 63 W HA 0.433 5.093 4.660 -0.000 0.000 0.336 63 W C -2.577 173.897 176.519 -0.076 0.000 1.064 63 W CA -1.801 55.498 57.345 -0.077 0.000 1.237 63 W CB 1.401 30.801 29.460 -0.100 0.000 1.391 63 W HN 0.309 nan 8.180 nan 0.000 0.468 64 P HA 0.422 nan 4.420 nan 0.000 0.297 64 P C -0.181 176.888 177.300 -0.386 0.000 1.307 64 P CA -0.221 62.235 63.100 -1.073 0.000 0.773 64 P CB 0.673 31.665 31.700 -1.181 0.000 1.265 65 S N 0.000 115.541 115.700 -0.264 0.000 0.000 65 S HA 0.000 4.470 4.470 0.000 0.000 0.000 65 S CA 0.000 58.130 58.200 -0.116 0.000 0.000 65 S CB 0.000 63.130 63.200 -0.117 0.000 0.000 65 S HN 0.000 nan 8.310 nan 0.000 0.000