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 3oh7_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.209 63.200 0.016 0.000 0.593 9 G N 2.130 110.924 108.800 -0.010 0.000 3.218 9 G HA2 0.534 4.494 3.960 0.000 0.000 0.143 9 G HA3 0.534 4.494 3.960 0.000 0.000 0.143 9 G C -0.301 174.588 174.900 -0.019 0.000 1.220 9 G CA 0.805 45.900 45.100 -0.008 0.000 1.382 9 G HN 0.480 nan 8.290 nan 0.000 0.682 10 K N -3.434 116.954 120.400 -0.021 0.000 5.058 10 K HA -0.093 4.227 4.320 0.000 0.000 0.353 10 K C 1.227 177.808 176.600 -0.032 0.000 1.391 10 K CA 0.666 56.927 56.287 -0.045 0.000 1.622 10 K CB -0.567 31.903 32.500 -0.049 0.000 1.210 10 K HN 0.784 nan 8.250 nan 0.000 0.384 11 R N -0.182 120.321 120.500 0.006 0.000 3.009 11 R HA -0.122 4.218 4.340 0.000 0.000 0.103 11 R C -1.702 174.640 176.300 0.071 0.000 0.854 11 R CA 2.122 58.261 56.100 0.065 0.000 1.467 11 R CB -2.890 27.490 30.300 0.133 0.000 0.666 11 R HN 0.442 nan 8.270 nan 0.000 0.663 12 P HA 0.148 nan 4.420 nan 0.000 0.229 12 P C 1.453 178.750 177.300 -0.004 0.000 1.160 12 P CA 0.980 64.113 63.100 0.054 0.000 0.777 12 P CB 0.136 31.890 31.700 0.091 0.000 0.814 13 I N -2.447 118.055 120.570 -0.114 0.000 3.649 13 I HA 0.193 4.363 4.170 0.000 0.000 0.234 13 I C -0.023 176.021 176.117 -0.121 0.000 1.053 13 I CA 0.401 61.562 61.300 -0.232 0.000 1.538 13 I CB 0.703 38.338 38.000 -0.608 0.000 1.445 13 I HN -0.296 nan 8.210 nan 0.000 0.464 14 V N 0.095 119.943 119.914 -0.110 0.000 2.584 14 V HA 0.253 4.373 4.120 0.000 0.000 0.280 14 V C -0.095 175.955 176.094 -0.074 0.000 1.820 14 V CA -0.404 61.852 62.300 -0.073 0.000 0.823 14 V CB 0.653 32.441 31.823 -0.059 0.000 1.346 14 V HN 0.781 nan 8.190 nan 0.000 0.378 15 A N 3.837 126.624 122.820 -0.054 0.000 2.227 15 A HA 0.575 4.895 4.320 0.000 0.000 0.279 15 A C 0.299 177.836 177.584 -0.078 0.000 1.367 15 A CA 0.763 52.767 52.037 -0.055 0.000 0.824 15 A CB 0.007 18.985 19.000 -0.037 0.000 1.214 15 A HN 1.553 nan 8.150 nan 0.000 0.514 16 N N -1.261 117.379 118.700 -0.100 0.000 2.225 16 N HA 0.438 5.178 4.740 0.000 0.000 0.298 16 N C -0.700 174.680 175.510 -0.216 0.000 1.076 16 N CA 0.169 53.120 53.050 -0.164 0.000 0.792 16 N CB 2.048 40.405 38.487 -0.218 0.000 1.498 16 N HN 0.743 nan 8.380 nan 0.000 0.474 17 S N 1.168 116.745 115.700 -0.205 0.000 2.738 17 S HA 0.625 5.095 4.470 0.000 0.000 0.284 17 S C -0.208 174.291 174.600 -0.169 0.000 1.146 17 S CA -0.608 57.506 58.200 -0.144 0.000 0.997 17 S CB 0.527 63.679 63.200 -0.079 0.000 1.081 17 S HN 0.485 nan 8.310 nan 0.000 0.553 18 I N 1.355 121.901 120.570 -0.040 0.000 2.411 18 I HA 0.398 4.568 4.170 0.000 0.000 0.284 18 I C -0.191 175.948 176.117 0.037 0.000 1.012 18 I CA -0.023 61.308 61.300 0.052 0.000 1.119 18 I CB 1.415 39.487 38.000 0.119 0.000 1.261 18 I HN 0.665 nan 8.210 nan 0.000 0.448 19 Q N 4.830 124.654 119.800 0.039 0.000 2.266 19 Q HA 0.610 4.950 4.340 0.000 0.000 0.261 19 Q C -0.357 175.665 176.000 0.038 0.000 0.985 19 Q CA -1.167 54.651 55.803 0.026 0.000 0.873 19 Q CB 1.915 30.660 28.738 0.013 0.000 1.306 19 Q HN 0.305 nan 8.270 nan 0.000 0.447 20 R N 1.187 121.703 120.500 0.027 0.000 2.582 20 R HA 0.224 4.564 4.340 0.000 0.000 0.271 20 R C 0.738 177.052 176.300 0.023 0.000 1.078 20 R CA -0.212 55.904 56.100 0.025 0.000 1.127 20 R CB 0.478 30.789 30.300 0.018 0.000 1.038 20 R HN 0.578 nan 8.270 nan 0.000 0.500 21 R N 0.677 121.190 120.500 0.022 0.000 2.009 21 R HA 0.117 4.457 4.340 0.000 0.000 0.213 21 R C -0.081 176.227 176.300 0.014 0.000 1.297 21 R CA 1.319 57.430 56.100 0.018 0.000 1.008 21 R CB -0.719 29.592 30.300 0.019 0.000 0.852 21 R HN 0.921 nan 8.270 nan 0.000 0.475 22 G N 3.531 112.338 108.800 0.012 0.000 2.851 22 G HA2 -0.153 3.807 3.960 0.000 0.000 0.272 22 G HA3 -0.153 3.807 3.960 0.000 0.000 0.272 22 G C -0.738 174.167 174.900 0.008 0.000 1.100 22 G CA -0.207 44.899 45.100 0.009 0.000 1.197 22 G HN 0.130 nan 8.290 nan 0.000 0.561 23 K N 0.066 120.470 120.400 0.008 0.000 2.368 23 K HA 0.609 4.929 4.320 0.000 0.000 0.282 23 K C 0.451 177.055 176.600 0.005 0.000 1.035 23 K CA 0.395 56.686 56.287 0.007 0.000 0.973 23 K CB 1.682 34.186 32.500 0.006 0.000 0.957 23 K HN 1.244 nan 8.250 nan 0.000 0.474 24 A N 3.796 126.619 122.820 0.005 0.000 2.646 24 A HA 0.181 4.501 4.320 0.000 0.000 0.312 24 A C -0.050 177.537 177.584 0.004 0.000 1.245 24 A CA -0.802 51.238 52.037 0.004 0.000 0.755 24 A CB 0.289 19.292 19.000 0.004 0.000 1.132 24 A HN 0.659 nan 8.150 nan 0.000 0.458 25 K N 2.598 123.000 120.400 0.004 0.000 2.322 25 K HA 0.559 4.879 4.320 0.000 0.000 0.283 25 K C -0.307 176.294 176.600 0.003 0.000 1.042 25 K CA -0.009 56.280 56.287 0.003 0.000 0.958 25 K CB 0.523 33.025 32.500 0.003 0.000 0.984 25 K HN 0.837 nan 8.250 nan 0.000 0.473 26 R N 1.648 122.150 120.500 0.003 0.000 3.343 26 R HA 0.066 4.406 4.340 0.000 0.000 0.282 26 R C -0.738 175.563 176.300 0.002 0.000 0.974 26 R CA -0.652 55.450 56.100 0.002 0.000 0.857 26 R CB -0.504 29.798 30.300 0.002 0.000 1.322 26 R HN 0.626 nan 8.270 nan 0.000 0.537 27 E N 0.212 120.413 120.200 0.002 0.000 1.964 27 E HA 0.281 4.631 4.350 0.000 0.000 0.203 27 E C 0.964 177.566 176.600 0.002 0.000 0.952 27 E CA 2.004 58.405 56.400 0.002 0.000 0.892 27 E CB -0.231 29.470 29.700 0.002 0.000 0.831 27 E HN 0.839 nan 8.360 nan 0.000 0.548 28 G N -2.823 105.978 108.800 0.002 0.000 4.449 28 G HA2 0.266 4.226 3.960 0.000 0.000 0.195 28 G HA3 0.266 4.226 3.960 0.000 0.000 0.195 28 G C 0.770 175.671 174.900 0.002 0.000 0.806 28 G CA 0.323 45.424 45.100 0.002 0.000 0.774 28 G HN 0.677 nan 8.290 nan 0.000 0.508 29 G N -0.641 108.160 108.800 0.002 0.000 2.186 29 G HA2 -0.116 3.844 3.960 0.000 0.000 0.266 29 G HA3 -0.116 3.844 3.960 0.000 0.000 0.266 29 G C 0.236 175.137 174.900 0.001 0.000 0.982 29 G CA 0.844 45.945 45.100 0.002 0.000 0.670 29 G HN 1.421 nan 8.290 nan 0.000 0.533 30 V N -0.082 119.832 119.914 0.001 0.000 2.658 30 V HA 0.651 4.771 4.120 0.000 0.000 0.259 30 V C 0.854 176.948 176.094 0.001 0.000 0.933 30 V CA 0.596 62.897 62.300 0.001 0.000 0.871 30 V CB 0.431 32.255 31.823 0.001 0.000 1.062 30 V HN 1.915 nan 8.190 nan 0.000 0.479 31 G N 4.867 113.668 108.800 0.001 0.000 2.222 31 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 31 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 31 G C -0.243 174.657 174.900 0.001 0.000 1.450 31 G CA 0.024 45.125 45.100 0.001 0.000 1.361 31 G HN 0.503 nan 8.290 nan 0.000 0.474 32 K N 0.474 120.875 120.400 0.001 0.000 2.283 32 K HA 0.532 4.852 4.320 0.000 0.000 0.257 32 K C -0.200 176.400 176.600 0.001 0.000 1.066 32 K CA -0.625 55.663 56.287 0.001 0.000 0.891 32 K CB 1.688 34.189 32.500 0.001 0.000 1.438 32 K HN 0.750 nan 8.250 nan 0.000 0.464 33 K N 0.147 120.548 120.400 0.001 0.000 2.188 33 K HA 0.164 4.484 4.320 0.000 0.000 0.246 33 K C -0.093 176.508 176.600 0.002 0.000 1.026 33 K CA -0.311 55.977 56.287 0.002 0.000 0.871 33 K CB 0.273 32.774 32.500 0.002 0.000 1.042 33 K HN 0.599 nan 8.250 nan 0.000 0.509 34 T N -1.381 113.174 114.554 0.002 0.000 2.916 34 T HA 0.391 4.741 4.350 0.000 0.000 0.298 34 T C -1.038 173.663 174.700 0.002 0.000 1.031 34 T CA -0.650 61.451 62.100 0.002 0.000 0.993 34 T CB 1.521 70.391 68.868 0.002 0.000 1.045 34 T HN 0.820 nan 8.240 nan 0.000 0.454 35 T N 0.712 115.268 114.554 0.003 0.000 2.881 35 T HA 0.705 5.055 4.350 0.000 0.000 0.290 35 T C 0.573 175.275 174.700 0.003 0.000 1.000 35 T CA -0.455 61.647 62.100 0.003 0.000 0.978 35 T CB 1.200 70.069 68.868 0.002 0.000 0.997 35 T HN 1.099 nan 8.240 nan 0.000 0.443 36 G N 2.884 111.686 108.800 0.003 0.000 2.334 36 G HA2 0.407 4.367 3.960 0.000 0.000 0.261 36 G HA3 0.407 4.367 3.960 0.000 0.000 0.261 36 G C 0.540 175.442 174.900 0.004 0.000 1.257 36 G CA -0.518 44.584 45.100 0.004 0.000 0.935 36 G HN 0.717 nan 8.290 nan 0.000 0.480 37 I N 1.038 121.610 120.570 0.004 0.000 3.941 37 I HA 0.240 4.410 4.170 0.000 0.000 0.321 37 I C 0.851 176.970 176.117 0.004 0.000 1.284 37 I CA 0.223 61.525 61.300 0.004 0.000 1.226 37 I CB -0.085 37.917 38.000 0.004 0.000 1.045 37 I HN 0.498 nan 8.210 nan 0.000 0.420 38 S N 0.566 116.269 115.700 0.005 0.000 2.714 38 S HA 0.302 4.772 4.470 0.000 0.000 0.297 38 S C -1.441 173.163 174.600 0.007 0.000 0.993 38 S CA -0.807 57.396 58.200 0.005 0.000 0.844 38 S CB 0.595 63.798 63.200 0.005 0.000 1.043 38 S HN 0.110 nan 8.310 nan 0.000 0.457 39 K N 2.958 123.363 120.400 0.007 0.000 2.244 39 K HA 0.599 4.919 4.320 0.000 0.000 0.260 39 K C -0.181 176.425 176.600 0.010 0.000 0.951 39 K CA -1.033 55.259 56.287 0.009 0.000 0.826 39 K CB 1.782 34.287 32.500 0.009 0.000 1.108 39 K HN 0.505 nan 8.250 nan 0.000 0.433 40 R N 1.451 121.959 120.500 0.013 0.000 2.950 40 R HA 0.431 4.771 4.340 0.000 0.000 0.253 40 R C -0.910 175.402 176.300 0.021 0.000 1.168 40 R CA -0.893 55.216 56.100 0.014 0.000 1.014 40 R CB 1.378 31.686 30.300 0.013 0.000 1.228 40 R HN 0.501 nan 8.270 nan 0.000 0.487 41 R N 2.202 122.717 120.500 0.024 0.000 2.215 41 R HA 0.240 4.580 4.340 0.000 0.000 0.336 41 R C 0.157 176.492 176.300 0.059 0.000 0.996 41 R CA -0.359 55.766 56.100 0.040 0.000 0.847 41 R CB 1.051 31.372 30.300 0.036 0.000 1.127 41 R HN 0.574 nan 8.270 nan 0.000 0.465 42 Q N 1.380 121.224 119.800 0.074 0.000 2.272 42 Q HA 0.220 4.560 4.340 0.000 0.000 0.192 42 Q C -1.082 175.034 176.000 0.195 0.000 1.059 42 Q CA -0.359 55.504 55.803 0.101 0.000 1.084 42 Q CB 0.866 29.644 28.738 0.066 0.000 1.139 42 Q HN 0.504 nan 8.270 nan 0.000 0.593 43 Y N 1.337 121.638 120.300 0.001 0.000 2.278 43 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 43 Y C -2.517 173.384 175.900 0.001 0.000 1.166 43 Y CA -1.896 56.205 58.100 0.001 0.000 1.211 43 Y CB 1.388 39.848 38.460 0.000 0.000 1.167 43 Y HN 0.368 nan 8.280 nan 0.000 0.434 44 P HA 0.228 nan 4.420 nan 0.000 0.288 44 P C -0.869 176.299 177.300 -0.220 0.000 1.363 44 P CA -0.079 62.949 63.100 -0.122 0.000 0.837 44 P CB 0.765 32.417 31.700 -0.080 0.000 0.981 45 N N 3.227 121.829 118.700 -0.164 0.000 2.520 45 N HA 0.139 4.879 4.740 0.000 0.000 0.273 45 N C 0.449 175.901 175.510 -0.096 0.000 1.155 45 N CA -0.282 52.675 53.050 -0.154 0.000 0.967 45 N CB 0.441 38.889 38.487 -0.066 0.000 1.092 45 N HN 0.226 nan 8.380 nan 0.000 0.457 46 L N 0.395 121.561 121.223 -0.095 0.000 2.516 46 L HA 0.018 4.358 4.340 0.000 0.000 0.288 46 L C 1.246 178.094 176.870 -0.037 0.000 1.246 46 L CA 0.428 55.230 54.840 -0.064 0.000 0.844 46 L CB -0.125 41.893 42.059 -0.069 0.000 1.106 46 L HN 0.331 nan 8.230 nan 0.000 0.509 47 Q N 1.763 121.550 119.800 -0.021 0.000 2.641 47 Q HA -0.016 4.324 4.340 0.000 0.000 0.225 47 Q C 0.499 176.502 176.000 0.005 0.000 1.309 47 Q CA 0.030 55.831 55.803 -0.003 0.000 0.935 47 Q CB 0.487 29.230 28.738 0.007 0.000 1.557 47 Q HN 0.598 nan 8.270 nan 0.000 0.563 48 K N 1.657 122.060 120.400 0.004 0.000 1.993 48 K HA -0.036 4.284 4.320 0.000 0.000 0.222 48 K C 0.122 176.737 176.600 0.025 0.000 1.021 48 K CA 1.199 57.492 56.287 0.011 0.000 1.023 48 K CB -0.581 31.925 32.500 0.011 0.000 0.799 48 K HN 0.380 nan 8.250 nan 0.000 0.444 49 V N -1.293 118.638 119.914 0.027 0.000 3.670 49 V HA -0.247 3.873 4.120 0.000 0.000 0.524 49 V C -0.054 176.068 176.094 0.048 0.000 0.682 49 V CA 0.906 63.228 62.300 0.036 0.000 2.081 49 V CB -0.762 31.083 31.823 0.036 0.000 2.492 49 V HN 0.654 nan 8.190 nan 0.000 0.515 50 R N 1.255 121.786 120.500 0.052 0.000 2.460 50 R HA 0.778 5.118 4.340 0.000 0.000 0.303 50 R C -1.203 175.143 176.300 0.077 0.000 0.968 50 R CA -0.709 55.428 56.100 0.063 0.000 0.889 50 R CB 1.949 32.277 30.300 0.047 0.000 1.123 50 R HN 0.707 nan 8.270 nan 0.000 0.455 51 V N 5.228 125.204 119.914 0.103 0.000 2.409 51 V HA 0.418 4.538 4.120 0.000 0.000 0.290 51 V C -0.298 175.869 176.094 0.121 0.000 1.017 51 V CA -0.829 61.530 62.300 0.098 0.000 0.841 51 V CB 1.426 33.279 31.823 0.049 0.000 1.003 51 V HN 0.793 nan 8.190 nan 0.000 0.426 52 R N 2.743 123.293 120.500 0.083 0.000 2.459 52 R HA 0.864 5.204 4.340 0.000 0.000 0.281 52 R C -0.827 175.503 176.300 0.051 0.000 1.050 52 R CA -0.504 55.639 56.100 0.072 0.000 1.055 52 R CB 2.043 32.376 30.300 0.053 0.000 1.045 52 R HN 0.462 nan 8.270 nan 0.000 0.495 53 V N 0.207 120.153 119.914 0.053 0.000 3.225 53 V HA 0.574 4.694 4.120 0.000 0.000 0.293 53 V C -1.627 174.492 176.094 0.041 0.000 1.405 53 V CA -0.662 61.652 62.300 0.023 0.000 1.038 53 V CB 2.412 34.202 31.823 -0.055 0.000 1.123 53 V HN 0.859 nan 8.190 nan 0.000 0.447 54 A N 2.281 125.122 122.820 0.035 0.000 2.664 54 A HA 0.684 5.004 4.320 0.000 0.000 0.338 54 A C 0.841 178.445 177.584 0.033 0.000 1.280 54 A CA 0.309 52.366 52.037 0.034 0.000 0.809 54 A CB 0.745 19.764 19.000 0.032 0.000 1.114 54 A HN 1.438 nan 8.150 nan 0.000 0.479 55 G N 0.109 108.930 108.800 0.036 0.000 2.396 55 G HA2 0.130 4.090 3.960 0.000 0.000 0.214 55 G HA3 0.130 4.090 3.960 0.000 0.000 0.214 55 G C 1.153 176.066 174.900 0.022 0.000 1.166 55 G CA 1.369 46.488 45.100 0.031 0.000 0.793 55 G HN 0.581 nan 8.290 nan 0.000 0.533 56 Q N -0.953 118.859 119.800 0.019 0.000 1.845 56 Q HA 0.240 4.580 4.340 0.000 0.000 0.152 56 Q C -0.486 175.521 176.000 0.012 0.000 0.453 56 Q CA 0.182 55.992 55.803 0.012 0.000 0.693 56 Q CB 0.722 29.462 28.738 0.004 0.000 0.936 56 Q HN 0.161 nan 8.270 nan 0.000 0.323 57 E N 0.801 121.004 120.200 0.004 0.000 3.386 57 E HA 0.354 4.704 4.350 0.000 0.000 0.236 57 E C -0.830 175.765 176.600 -0.009 0.000 1.227 57 E CA -0.034 56.368 56.400 0.003 0.000 0.970 57 E CB 0.868 30.568 29.700 -0.000 0.000 1.343 57 E HN 0.319 nan 8.360 nan 0.000 0.397 58 I N 0.555 121.126 120.570 0.002 0.000 2.493 58 I HA 0.334 4.504 4.170 0.000 0.000 0.298 58 I C 0.283 176.396 176.117 -0.007 0.000 0.998 58 I CA -0.431 60.847 61.300 -0.036 0.000 1.137 58 I CB 1.957 39.937 38.000 -0.034 0.000 1.310 58 I HN -0.095 nan 8.210 nan 0.000 0.445 59 T N 4.945 119.436 114.554 -0.104 0.000 2.856 59 T HA 0.629 4.979 4.350 0.000 0.000 0.283 59 T C -0.832 173.749 174.700 -0.199 0.000 1.008 59 T CA -0.394 61.683 62.100 -0.039 0.000 0.997 59 T CB 0.872 69.718 68.868 -0.036 0.000 0.992 59 T HN 0.091 nan 8.240 nan 0.000 0.454 60 F N 1.264 121.190 119.950 -0.040 0.000 2.507 60 F HA 0.479 5.006 4.527 0.000 0.000 0.325 60 F C 0.890 176.677 175.800 -0.022 0.000 1.116 60 F CA -1.163 56.816 58.000 -0.034 0.000 0.930 60 F CB 1.576 40.549 39.000 -0.045 0.000 1.146 60 F HN 0.249 nan 8.300 nan 0.000 0.447 61 R N 2.342 122.916 120.500 0.124 0.000 2.891 61 R HA 0.377 4.717 4.340 0.000 0.000 0.248 61 R C -0.658 175.698 176.300 0.093 0.000 1.439 61 R CA -0.248 55.902 56.100 0.082 0.000 1.288 61 R CB 0.609 30.930 30.300 0.035 0.000 1.212 61 R HN 0.461 nan 8.270 nan 0.000 0.605 62 V N 1.212 121.191 119.914 0.107 0.000 2.834 62 V HA 0.612 4.732 4.120 0.000 0.000 0.313 62 V C -0.231 175.887 176.094 0.040 0.000 1.060 62 V CA -0.759 61.584 62.300 0.072 0.000 0.989 62 V CB 1.830 33.694 31.823 0.068 0.000 1.041 62 V HN 0.670 nan 8.190 nan 0.000 0.459 63 A N 4.921 127.745 122.820 0.006 0.000 2.347 63 A HA 0.676 4.996 4.320 0.000 0.000 0.287 63 A C 0.619 178.237 177.584 0.056 0.000 1.199 63 A CA 0.207 52.247 52.037 0.004 0.000 0.851 63 A CB -0.112 18.857 19.000 -0.052 0.000 1.118 63 A HN 1.797 nan 8.150 nan 0.000 0.525 64 A N 3.031 125.883 122.820 0.054 0.000 2.532 64 A HA 0.419 4.739 4.320 0.000 0.000 0.269 64 A C 1.191 178.824 177.584 0.082 0.000 1.079 64 A CA 1.109 53.185 52.037 0.065 0.000 0.800 64 A CB -0.491 18.536 19.000 0.046 0.000 1.000 64 A HN 2.325 nan 8.150 nan 0.000 0.522 65 S N 1.536 117.305 115.700 0.116 0.000 4.596 65 S HA -0.079 4.391 4.470 0.000 0.000 0.057 65 S C 0.525 175.263 174.600 0.230 0.000 0.865 65 S CA 0.553 58.850 58.200 0.161 0.000 0.941 65 S CB -1.168 62.156 63.200 0.207 0.000 0.424 65 S HN 0.928 nan 8.310 nan 0.000 0.794 66 H N 0.522 119.594 119.070 0.003 0.000 3.367 66 H HA 0.290 4.846 4.556 0.000 0.000 0.257 66 H C 1.352 176.675 175.328 -0.009 0.000 1.201 66 H CA 0.482 56.527 56.048 -0.006 0.000 1.102 66 H CB 0.373 30.127 29.762 -0.012 0.000 1.656 66 H HN 0.366 nan 8.280 nan 0.000 0.662 67 I N 2.326 122.963 120.570 0.113 0.000 2.145 67 I HA -0.217 3.953 4.170 0.000 0.000 0.244 67 I C -0.455 175.763 176.117 0.168 0.000 1.075 67 I CA 1.406 62.771 61.300 0.109 0.000 1.332 67 I CB -1.929 36.150 38.000 0.131 0.000 1.033 67 I HN 0.195 nan 8.210 nan 0.000 0.410 68 P HA -0.235 nan 4.420 nan 0.000 0.216 68 P C 1.614 178.967 177.300 0.090 0.000 1.150 68 P CA 1.780 64.948 63.100 0.114 0.000 0.837 68 P CB -0.015 31.682 31.700 -0.005 0.000 0.786 69 K N 0.465 120.868 120.400 0.005 0.000 2.209 69 K HA -0.058 4.262 4.320 0.000 0.000 0.204 69 K C 1.924 178.462 176.600 -0.103 0.000 1.048 69 K CA 0.885 57.153 56.287 -0.032 0.000 0.940 69 K CB -1.189 31.298 32.500 -0.022 0.000 0.729 69 K HN -0.113 nan 8.250 nan 0.000 0.451 70 V N 0.489 120.290 119.914 -0.187 0.000 2.332 70 V HA -0.274 3.846 4.120 0.000 0.000 0.248 70 V C 1.785 177.615 176.094 -0.440 0.000 1.055 70 V CA 1.918 63.903 62.300 -0.525 0.000 1.038 70 V CB -0.636 30.762 31.823 -0.708 0.000 0.651 70 V HN 0.298 nan 8.190 nan 0.000 0.450 71 Y N 0.274 120.471 120.300 -0.173 0.000 2.220 71 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 71 Y C 2.643 178.493 175.900 -0.082 0.000 1.129 71 Y CA 1.699 59.733 58.100 -0.109 0.000 1.161 71 Y CB -0.356 38.059 38.460 -0.075 0.000 0.997 71 Y HN 0.283 nan 8.280 nan 0.000 0.522 72 E N 0.662 120.899 120.200 0.062 0.000 2.130 72 E HA -0.231 4.119 4.350 0.000 0.000 0.196 72 E C 1.950 178.545 176.600 -0.008 0.000 0.998 72 E CA 1.395 57.807 56.400 0.020 0.000 0.806 72 E CB -0.287 29.414 29.700 0.002 0.000 0.738 72 E HN 0.462 nan 8.360 nan 0.000 0.459 73 L N 0.280 121.472 121.223 -0.052 0.000 1.955 73 L HA -0.209 4.131 4.340 0.000 0.000 0.213 73 L C 2.687 179.540 176.870 -0.027 0.000 1.072 73 L CA 1.346 56.157 54.840 -0.048 0.000 0.755 73 L CB -0.919 41.083 42.059 -0.096 0.000 0.888 73 L HN 0.149 nan 8.230 nan 0.000 0.432 74 V N 0.151 120.028 119.914 -0.061 0.000 2.363 74 V HA -0.305 3.815 4.120 0.000 0.000 0.254 74 V C 1.537 177.641 176.094 0.016 0.000 1.074 74 V CA 1.709 63.996 62.300 -0.021 0.000 1.069 74 V CB -0.428 31.367 31.823 -0.048 0.000 0.659 74 V HN 0.433 nan 8.190 nan 0.000 0.455 75 E N 0.894 121.109 120.200 0.025 0.000 2.594 75 E HA 0.088 4.438 4.350 0.000 0.000 0.300 75 E C -0.359 176.252 176.600 0.018 0.000 1.568 75 E CA -0.103 56.313 56.400 0.027 0.000 1.811 75 E CB -0.058 29.662 29.700 0.033 0.000 1.458 75 E HN 0.378 nan 8.360 nan 0.000 0.470 76 R N 0.461 120.971 120.500 0.017 0.000 2.473 76 R HA 0.342 4.682 4.340 0.000 0.000 0.303 76 R C -0.724 175.587 176.300 0.017 0.000 1.002 76 R CA -0.640 55.470 56.100 0.016 0.000 0.884 76 R CB 1.566 31.875 30.300 0.016 0.000 1.173 76 R HN 0.035 nan 8.270 nan 0.000 0.464 77 A N 3.369 126.198 122.820 0.015 0.000 3.000 77 A HA 0.255 4.575 4.320 0.000 0.000 0.315 77 A C 0.319 177.911 177.584 0.013 0.000 1.434 77 A CA -0.476 51.570 52.037 0.015 0.000 1.108 77 A CB -0.034 18.975 19.000 0.014 0.000 1.171 77 A HN 0.531 nan 8.150 nan 0.000 0.524 78 K N 1.348 121.756 120.400 0.014 0.000 2.520 78 K HA 0.223 4.543 4.320 0.000 0.000 0.205 78 K C 0.926 177.533 176.600 0.011 0.000 1.035 78 K CA 0.343 56.638 56.287 0.012 0.000 1.188 78 K CB 0.359 32.867 32.500 0.013 0.000 0.894 78 K HN 0.812 nan 8.250 nan 0.000 0.497 79 G N 2.036 110.843 108.800 0.011 0.000 2.557 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.299 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.299 79 G C -0.451 174.454 174.900 0.008 0.000 0.146 79 G CA 0.353 45.459 45.100 0.010 0.000 1.150 79 G HN 0.304 nan 8.290 nan 0.000 0.532 80 L N 2.278 123.506 121.223 0.009 0.000 2.580 80 L HA 0.318 4.658 4.340 0.000 0.000 0.266 80 L C 0.714 177.588 176.870 0.006 0.000 0.955 80 L CA -1.052 53.792 54.840 0.006 0.000 0.886 80 L CB 1.650 43.713 42.059 0.006 0.000 1.263 80 L HN 0.469 nan 8.230 nan 0.000 0.406 81 K N 0.975 121.377 120.400 0.004 0.000 2.343 81 K HA 0.182 4.502 4.320 0.000 0.000 0.250 81 K C 0.057 176.657 176.600 0.001 0.000 1.087 81 K CA -0.649 55.639 56.287 0.003 0.000 0.853 81 K CB 0.316 32.817 32.500 0.003 0.000 1.133 81 K HN 0.245 nan 8.250 nan 0.000 0.509 82 L N 0.897 122.120 121.223 0.000 0.000 2.558 82 L HA -0.194 4.146 4.340 0.000 0.000 0.301 82 L C 0.747 177.615 176.870 -0.005 0.000 1.267 82 L CA 1.459 56.298 54.840 -0.002 0.000 0.854 82 L CB 0.181 42.239 42.059 -0.003 0.000 1.103 82 L HN 0.835 nan 8.230 nan 0.000 0.522 83 E N 0.415 120.611 120.200 -0.008 0.000 2.209 83 E HA 0.190 4.540 4.350 0.000 0.000 0.192 83 E C 0.868 177.458 176.600 -0.017 0.000 0.979 83 E CA 0.996 57.389 56.400 -0.011 0.000 1.419 83 E CB -0.319 29.374 29.700 -0.012 0.000 3.128 83 E HN 0.869 nan 8.360 nan 0.000 0.975 84 G N 1.613 110.403 108.800 -0.018 0.000 2.609 84 G HA2 -0.397 3.563 3.960 0.000 0.000 0.235 84 G HA3 -0.397 3.563 3.960 0.000 0.000 0.235 84 G C 0.926 175.804 174.900 -0.036 0.000 1.177 84 G CA 0.858 45.944 45.100 -0.024 0.000 0.707 84 G HN 0.244 nan 8.290 nan 0.000 0.513 85 L N 0.871 122.071 121.223 -0.038 0.000 2.035 85 L HA 0.198 4.538 4.340 0.000 0.000 0.207 85 L C 2.597 179.438 176.870 -0.048 0.000 1.173 85 L CA 2.073 56.881 54.840 -0.053 0.000 0.852 85 L CB -1.145 40.886 42.059 -0.048 0.000 0.946 85 L HN 1.479 nan 8.230 nan 0.000 0.483 86 S N -0.662 115.018 115.700 -0.032 0.000 3.533 86 S HA -0.099 4.371 4.470 0.000 0.000 0.347 86 S C -1.643 172.945 174.600 -0.020 0.000 1.101 86 S CA 0.771 58.961 58.200 -0.017 0.000 1.009 86 S CB -1.857 61.339 63.200 -0.006 0.000 0.916 86 S HN 0.434 nan 8.310 nan 0.000 0.496 87 P HA 0.190 nan 4.420 nan 0.000 0.233 87 P C 1.442 178.729 177.300 -0.022 0.000 1.157 87 P CA 0.431 63.484 63.100 -0.078 0.000 0.876 87 P CB 0.096 31.679 31.700 -0.195 0.000 0.947 88 K N 0.676 121.061 120.400 -0.026 0.000 2.009 88 K HA -0.172 4.148 4.320 0.000 0.000 0.210 88 K C 1.927 178.535 176.600 0.013 0.000 1.049 88 K CA 1.859 58.141 56.287 -0.008 0.000 0.929 88 K CB -0.444 32.048 32.500 -0.014 0.000 0.714 88 K HN 0.214 nan 8.250 nan 0.000 0.440 89 E N 1.897 122.106 120.200 0.014 0.000 2.017 89 E HA -0.165 4.185 4.350 0.000 0.000 0.193 89 E C 2.041 178.666 176.600 0.041 0.000 0.997 89 E CA 1.060 57.474 56.400 0.023 0.000 0.804 89 E CB -0.970 28.740 29.700 0.017 0.000 0.757 89 E HN 0.152 nan 8.360 nan 0.000 0.448 90 I N 1.158 121.763 120.570 0.058 0.000 2.113 90 I HA -0.294 3.876 4.170 0.000 0.000 0.242 90 I C 2.018 178.204 176.117 0.114 0.000 1.057 90 I CA 1.826 63.185 61.300 0.098 0.000 1.314 90 I CB -0.691 37.413 38.000 0.173 0.000 1.022 90 I HN 0.180 nan 8.210 nan 0.000 0.408 91 K N -0.266 120.208 120.400 0.122 0.000 2.525 91 K HA -0.119 4.201 4.320 0.000 0.000 0.192 91 K C 1.680 178.321 176.600 0.068 0.000 1.029 91 K CA 0.587 56.947 56.287 0.123 0.000 1.029 91 K CB 0.206 32.771 32.500 0.108 0.000 0.814 91 K HN 0.088 nan 8.250 nan 0.000 0.503 92 K N -0.427 120.002 120.400 0.049 0.000 2.567 92 K HA 0.101 4.421 4.320 0.000 0.000 0.199 92 K C 0.657 177.273 176.600 0.027 0.000 1.412 92 K CA 0.342 56.649 56.287 0.033 0.000 1.020 92 K CB 0.703 33.216 32.500 0.022 0.000 1.487 92 K HN -0.140 nan 8.250 nan 0.000 0.531 93 E N 1.935 122.151 120.200 0.027 0.000 2.505 93 E HA -0.078 4.272 4.350 0.000 0.000 0.197 93 E C 1.341 177.957 176.600 0.027 0.000 1.111 93 E CA 0.093 56.507 56.400 0.023 0.000 0.887 93 E CB -0.311 29.401 29.700 0.021 0.000 0.913 93 E HN 0.314 nan 8.360 nan 0.000 0.517 94 L N -0.092 121.152 121.223 0.035 0.000 1.841 94 L HA -0.065 4.275 4.340 0.000 0.000 0.236 94 L C 0.426 177.311 176.870 0.024 0.000 1.083 94 L CA 1.110 55.970 54.840 0.033 0.000 0.910 94 L CB 0.146 42.232 42.059 0.046 0.000 0.915 94 L HN 0.103 nan 8.230 nan 0.000 0.454 95 L N -2.096 119.143 121.223 0.025 0.000 3.025 95 L HA 0.445 4.785 4.340 0.000 0.000 0.240 95 L C -1.015 175.869 176.870 0.023 0.000 0.985 95 L CA -0.207 54.646 54.840 0.020 0.000 1.029 95 L CB 1.417 43.486 42.059 0.017 0.000 1.519 95 L HN 0.449 nan 8.230 nan 0.000 0.422 96 K N 0.000 120.411 120.400 0.019 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543