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 3e1d_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 L N 1.164 122.348 121.223 -0.065 0.000 2.476 2 L HA 0.143 4.483 4.340 -0.000 0.000 0.264 2 L C 1.173 177.948 176.870 -0.159 0.000 1.224 2 L CA -0.193 54.593 54.840 -0.089 0.000 0.821 2 L CB 0.092 42.105 42.059 -0.076 0.000 1.101 2 L HN 0.209 nan 8.230 nan 0.000 0.488 3 Q N 0.955 120.643 119.800 -0.186 0.000 2.019 3 Q HA 0.185 4.525 4.340 -0.000 0.000 0.195 3 Q C -1.855 173.903 176.000 -0.403 0.000 0.981 3 Q CA 0.536 56.130 55.803 -0.349 0.000 0.832 3 Q CB -1.154 27.475 28.738 -0.181 0.000 0.902 3 Q HN 0.464 nan 8.270 nan 0.000 0.461 4 P HA 0.021 nan 4.420 nan 0.000 0.274 4 P C -0.368 176.936 177.300 0.006 0.000 1.231 4 P CA 0.378 63.487 63.100 0.014 0.000 0.790 4 P CB 0.741 32.472 31.700 0.053 0.000 0.951 5 K N 1.046 121.495 120.400 0.082 0.000 3.483 5 K HA -0.307 4.012 4.320 -0.000 0.000 0.297 5 K C 0.722 177.323 176.600 0.002 0.000 1.169 5 K CA 2.118 58.429 56.287 0.041 0.000 1.029 5 K CB -1.857 30.653 32.500 0.017 0.000 1.370 5 K HN 0.399 nan 8.250 nan 0.000 0.410 6 R N 2.048 122.535 120.500 -0.021 0.000 2.389 6 R HA 0.022 4.361 4.340 -0.000 0.000 0.210 6 R C -0.218 176.078 176.300 -0.007 0.000 1.157 6 R CA 1.035 57.117 56.100 -0.030 0.000 1.169 6 R CB -1.823 28.447 30.300 -0.050 0.000 1.004 6 R HN 0.453 nan 8.270 nan 0.000 0.482 7 T N -1.256 113.310 114.554 0.020 0.000 2.709 7 T HA -0.124 4.225 4.350 -0.000 0.000 0.269 7 T C 0.247 174.962 174.700 0.025 0.000 1.008 7 T CA -0.419 61.709 62.100 0.046 0.000 1.194 7 T CB 0.414 69.301 68.868 0.032 0.000 0.986 7 T HN 0.413 nan 8.240 nan 0.000 0.508 8 K N 3.897 124.341 120.400 0.075 0.000 2.062 8 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 8 K C -0.036 176.674 176.600 0.184 0.000 1.113 8 K CA -0.345 56.002 56.287 0.100 0.000 1.096 8 K CB -1.021 31.534 32.500 0.092 0.000 1.099 8 K HN 0.637 nan 8.250 nan 0.000 0.350 9 F N 0.389 120.361 119.950 0.036 0.000 2.149 9 F HA -0.325 4.202 4.527 -0.000 0.000 0.381 9 F C 0.402 176.232 175.800 0.050 0.000 1.228 9 F CA 0.655 58.677 58.000 0.037 0.000 1.167 9 F CB 0.313 39.331 39.000 0.031 0.000 3.604 9 F HN 0.599 nan 8.300 nan 0.000 0.451 10 R N 2.188 121.930 120.500 -1.263 0.000 2.339 10 R HA -0.078 4.262 4.340 -0.000 0.000 0.199 10 R C 1.703 177.888 176.300 -0.192 0.000 1.018 10 R CA 0.880 56.595 56.100 -0.642 0.000 1.036 10 R CB -0.255 29.558 30.300 -0.811 0.000 0.899 10 R HN 0.555 nan 8.270 nan 0.000 0.473 11 K N 0.451 120.877 120.400 0.043 0.000 2.589 11 K HA -0.106 4.214 4.320 -0.000 0.000 0.195 11 K C 0.837 177.504 176.600 0.111 0.000 1.040 11 K CA 0.577 56.957 56.287 0.154 0.000 0.950 11 K CB -0.114 32.542 32.500 0.259 0.000 0.781 11 K HN 0.133 nan 8.250 nan 0.000 0.486 12 M N 2.027 121.679 119.600 0.087 0.000 2.249 12 M HA -0.011 4.469 4.480 -0.000 0.000 0.340 12 M C -0.492 175.895 176.300 0.146 0.000 1.166 12 M CA 0.549 55.909 55.300 0.100 0.000 1.115 12 M CB 0.470 33.119 32.600 0.081 0.000 1.606 12 M HN 0.284 nan 8.290 nan 0.000 0.448 13 H N 3.373 122.441 119.070 -0.004 0.000 2.980 13 H HA 0.254 4.810 4.556 -0.000 0.000 0.367 13 H C -0.420 174.882 175.328 -0.043 0.000 1.206 13 H CA -0.684 55.353 56.048 -0.018 0.000 1.126 13 H CB 1.581 31.339 29.762 -0.006 0.000 1.838 13 H HN 0.859 nan 8.280 nan 0.000 0.552 14 K N 1.279 121.213 120.400 -0.777 0.000 2.525 14 K HA 0.168 4.488 4.320 -0.000 0.000 0.192 14 K C 0.200 176.560 176.600 -0.399 0.000 1.029 14 K CA 0.527 56.517 56.287 -0.496 0.000 1.029 14 K CB 0.472 32.738 32.500 -0.391 0.000 0.814 14 K HN 0.421 nan 8.250 nan 0.000 0.503 15 G N 1.342 109.881 108.800 -0.436 0.000 2.782 15 G HA2 0.411 4.371 3.960 -0.000 0.000 0.280 15 G HA3 0.411 4.371 3.960 -0.000 0.000 0.280 15 G C -1.415 173.545 174.900 0.100 0.000 1.526 15 G CA -0.867 44.181 45.100 -0.086 0.000 1.083 15 G HN 0.100 nan 8.290 nan 0.000 0.552 16 R N 1.568 122.078 120.500 0.017 0.000 2.725 16 R HA 0.398 4.738 4.340 -0.000 0.000 0.277 16 R C -0.687 175.602 176.300 -0.018 0.000 0.987 16 R CA -1.059 55.051 56.100 0.016 0.000 0.901 16 R CB 1.916 32.216 30.300 -0.001 0.000 1.207 16 R HN 0.470 nan 8.270 nan 0.000 0.463 17 N N 0.647 119.341 118.700 -0.011 0.000 2.317 17 N HA 0.090 4.830 4.740 -0.000 0.000 0.245 17 N C -0.238 175.242 175.510 -0.051 0.000 1.294 17 N CA -0.342 52.692 53.050 -0.027 0.000 0.924 17 N CB 0.385 38.866 38.487 -0.009 0.000 1.186 17 N HN 0.168 nan 8.380 nan 0.000 0.495 18 R N 0.211 120.673 120.500 -0.063 0.000 3.572 18 R HA 0.139 4.479 4.340 -0.000 0.000 0.186 18 R C 0.459 176.741 176.300 -0.030 0.000 1.727 18 R CA -0.174 55.876 56.100 -0.084 0.000 1.267 18 R CB -1.080 29.174 30.300 -0.077 0.000 1.318 18 R HN 0.622 nan 8.270 nan 0.000 0.718 19 G N 2.297 111.089 108.800 -0.014 0.000 3.455 19 G HA2 0.110 4.069 3.960 -0.000 0.000 0.250 19 G HA3 0.110 4.069 3.960 -0.000 0.000 0.250 19 G C 0.059 175.027 174.900 0.113 0.000 1.071 19 G CA -0.477 44.651 45.100 0.047 0.000 1.812 19 G HN 0.356 nan 8.290 nan 0.000 0.643 20 L N 1.166 122.467 121.223 0.130 0.000 2.426 20 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 20 L C 1.387 178.448 176.870 0.318 0.000 1.169 20 L CA -0.744 54.274 54.840 0.297 0.000 0.836 20 L CB 0.520 42.731 42.059 0.253 0.000 1.112 20 L HN 0.324 nan 8.230 nan 0.000 0.465 21 A N 3.302 126.366 122.820 0.406 0.000 2.672 21 A HA 0.042 4.362 4.320 -0.000 0.000 0.232 21 A C 0.074 177.733 177.584 0.125 0.000 1.121 21 A CA 0.726 52.865 52.037 0.169 0.000 0.829 21 A CB 0.204 19.147 19.000 -0.095 0.000 1.027 21 A HN 0.769 nan 8.150 nan 0.000 0.515 22 Q N -0.879 118.977 119.800 0.093 0.000 2.534 22 Q HA 0.598 4.937 4.340 -0.000 0.000 0.290 22 Q C -0.532 175.519 176.000 0.084 0.000 0.991 22 Q CA 0.311 56.165 55.803 0.085 0.000 0.783 22 Q CB 2.085 30.881 28.738 0.097 0.000 1.470 22 Q HN 2.394 nan 8.270 nan 0.000 0.406 23 G N -0.182 108.661 108.800 0.073 0.000 2.339 23 G HA2 0.188 4.148 3.960 -0.000 0.000 0.381 23 G HA3 0.188 4.148 3.960 -0.000 0.000 0.381 23 G C -1.343 173.592 174.900 0.058 0.000 1.400 23 G CA 0.111 45.259 45.100 0.081 0.000 1.002 23 G HN 0.581 nan 8.290 nan 0.000 0.633 24 T N 0.390 114.982 114.554 0.062 0.000 3.999 24 T HA 0.334 4.684 4.350 -0.000 0.000 0.222 24 T C -0.225 174.507 174.700 0.055 0.000 0.996 24 T CA 0.121 62.250 62.100 0.048 0.000 1.598 24 T CB -0.295 68.594 68.868 0.034 0.000 0.762 24 T HN 0.670 nan 8.240 nan 0.000 0.632 25 D N 0.369 120.815 120.400 0.077 0.000 2.312 25 D HA 0.150 4.790 4.640 -0.000 0.000 0.244 25 D C 1.013 177.346 176.300 0.056 0.000 1.328 25 D CA 0.036 54.087 54.000 0.085 0.000 0.965 25 D CB 1.485 42.369 40.800 0.140 0.000 1.140 25 D HN 0.261 nan 8.370 nan 0.000 0.523 26 V N -0.846 119.100 119.914 0.053 0.000 3.229 26 V HA 0.048 4.168 4.120 -0.000 0.000 0.239 26 V C 0.815 176.941 176.094 0.053 0.000 1.390 26 V CA 1.442 63.761 62.300 0.031 0.000 1.231 26 V CB 0.144 31.961 31.823 -0.010 0.000 1.025 26 V HN 0.821 nan 8.190 nan 0.000 0.461 27 S N -0.703 115.045 115.700 0.079 0.000 1.196 27 S HA -0.246 4.224 4.470 -0.000 0.000 0.254 27 S C 0.464 175.094 174.600 0.050 0.000 0.554 27 S CA 1.170 59.456 58.200 0.145 0.000 0.946 27 S CB -1.344 61.967 63.200 0.184 0.000 0.813 27 S HN 0.755 nan 8.310 nan 0.000 0.489 28 F N 1.799 121.540 119.950 -0.350 0.000 2.244 28 F HA 0.546 5.073 4.527 -0.000 0.000 0.272 28 F C 0.825 176.352 175.800 -0.455 0.000 0.882 28 F CA 1.499 59.052 58.000 -0.745 0.000 1.101 28 F CB 1.286 39.532 39.000 -1.255 0.000 1.097 28 F HN 0.971 nan 8.300 nan 0.000 0.762 29 G N 0.342 108.762 108.800 -0.634 0.000 2.346 29 G HA2 0.258 4.217 3.960 -0.000 0.000 0.294 29 G HA3 0.258 4.217 3.960 -0.000 0.000 0.294 29 G C 0.297 175.016 174.900 -0.301 0.000 1.294 29 G CA 0.047 44.772 45.100 -0.625 0.000 0.962 29 G HN 1.236 nan 8.290 nan 0.000 0.508 30 S N -1.188 114.384 115.700 -0.213 0.000 4.157 30 S HA -0.487 3.983 4.470 -0.000 0.000 0.538 30 S C 1.779 176.455 174.600 0.126 0.000 1.476 30 S CA 2.890 61.087 58.200 -0.004 0.000 3.851 30 S CB -1.615 61.632 63.200 0.078 0.000 1.659 30 S HN 2.021 nan 8.310 nan 0.000 0.454 31 F N 4.091 124.092 119.950 0.085 0.000 2.154 31 F HA 0.139 4.666 4.527 -0.000 0.000 0.301 31 F C 2.598 178.442 175.800 0.074 0.000 1.087 31 F CA 3.101 61.171 58.000 0.117 0.000 1.274 31 F CB -0.978 38.127 39.000 0.175 0.000 1.009 31 F HN 1.071 nan 8.300 nan 0.000 0.485 32 G N 0.269 109.222 108.800 0.256 0.000 4.430 32 G HA2 -0.454 3.505 3.960 -0.000 0.000 0.332 32 G HA3 -0.454 3.505 3.960 -0.000 0.000 0.332 32 G C 0.851 175.843 174.900 0.154 0.000 1.338 32 G CA 0.641 45.816 45.100 0.124 0.000 1.024 32 G HN 1.089 nan 8.290 nan 0.000 0.750 33 L N -0.067 121.227 121.223 0.119 0.000 4.914 33 L HA -0.218 4.122 4.340 -0.000 0.000 0.443 33 L C 1.027 177.948 176.870 0.086 0.000 1.095 33 L CA 3.075 57.986 54.840 0.119 0.000 0.975 33 L CB -1.915 40.303 42.059 0.266 0.000 1.914 33 L HN 1.491 nan 8.230 nan 0.000 0.837 34 K N -0.000 120.441 120.400 0.069 0.000 2.404 34 K HA 0.380 4.700 4.320 -0.000 0.000 0.271 34 K C 0.382 176.995 176.600 0.023 0.000 1.130 34 K CA 0.968 57.280 56.287 0.042 0.000 1.181 34 K CB -0.087 32.434 32.500 0.034 0.000 0.840 34 K HN 0.484 nan 8.250 nan 0.000 0.483 35 A N 3.141 125.972 122.820 0.018 0.000 2.313 35 A HA 0.564 4.883 4.320 -0.000 0.000 0.323 35 A C 0.545 178.131 177.584 0.004 0.000 1.133 35 A CA -1.004 51.038 52.037 0.009 0.000 0.847 35 A CB 1.605 20.613 19.000 0.012 0.000 1.308 35 A HN 0.473 nan 8.150 nan 0.000 0.475 36 V N 0.180 120.096 119.914 0.003 0.000 3.219 36 V HA 0.172 4.291 4.120 -0.000 0.000 0.240 36 V C 1.601 177.698 176.094 0.005 0.000 1.222 36 V CA 0.627 62.929 62.300 0.003 0.000 1.181 36 V CB -0.466 31.359 31.823 0.003 0.000 0.941 36 V HN 1.105 nan 8.190 nan 0.000 0.471 37 G N 1.414 110.219 108.800 0.008 0.000 2.151 37 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.269 37 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.269 37 G C 0.582 175.488 174.900 0.010 0.000 1.069 37 G CA 0.119 45.227 45.100 0.013 0.000 1.080 37 G HN 0.331 nan 8.290 nan 0.000 0.405 38 R N 2.951 123.462 120.500 0.017 0.000 2.849 38 R HA 0.081 4.421 4.340 -0.000 0.000 0.238 38 R C 1.583 177.910 176.300 0.045 0.000 1.403 38 R CA 0.134 56.247 56.100 0.022 0.000 1.303 38 R CB -0.517 29.806 30.300 0.038 0.000 1.191 38 R HN 0.581 nan 8.270 nan 0.000 0.533 39 G N 0.161 108.984 108.800 0.038 0.000 2.771 39 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 39 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 39 G C 0.318 175.269 174.900 0.085 0.000 1.233 39 G CA -0.513 44.622 45.100 0.059 0.000 0.858 39 G HN 0.471 nan 8.290 nan 0.000 0.591 40 R N -0.680 119.899 120.500 0.133 0.000 2.369 40 R HA -0.025 4.315 4.340 -0.000 0.000 0.200 40 R C 0.216 176.630 176.300 0.190 0.000 1.046 40 R CA -0.304 55.934 56.100 0.230 0.000 1.057 40 R CB -0.411 29.994 30.300 0.175 0.000 0.888 40 R HN 0.174 nan 8.270 nan 0.000 0.474 41 L N 2.124 123.373 121.223 0.043 0.000 2.825 41 L HA -0.110 4.230 4.340 -0.000 0.000 0.278 41 L C 1.122 177.938 176.870 -0.090 0.000 1.125 41 L CA 1.258 56.081 54.840 -0.028 0.000 1.023 41 L CB -0.640 41.383 42.059 -0.060 0.000 1.377 41 L HN -0.008 nan 8.230 nan 0.000 0.471 42 T N 2.286 116.851 114.554 0.019 0.000 2.724 42 T HA 0.204 4.554 4.350 -0.000 0.000 0.324 42 T C 1.589 176.267 174.700 -0.036 0.000 1.071 42 T CA 0.180 62.303 62.100 0.039 0.000 1.061 42 T CB 0.756 69.692 68.868 0.114 0.000 0.990 42 T HN 0.743 nan 8.240 nan 0.000 0.543 43 A N 3.022 125.835 122.820 -0.012 0.000 1.903 43 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 43 A C 2.240 179.799 177.584 -0.041 0.000 1.191 43 A CA 2.234 54.242 52.037 -0.047 0.000 0.638 43 A CB -0.720 18.273 19.000 -0.011 0.000 0.823 43 A HN 0.874 nan 8.150 nan 0.000 0.451 44 R N -0.180 120.316 120.500 -0.007 0.000 2.293 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 44 R C 1.980 178.276 176.300 -0.008 0.000 1.091 44 R CA 1.365 57.463 56.100 -0.004 0.000 1.004 44 R CB -0.272 30.036 30.300 0.014 0.000 0.865 44 R HN 0.747 nan 8.270 nan 0.000 0.469 45 Q N -0.986 118.805 119.800 -0.015 0.000 2.384 45 Q HA 0.114 4.453 4.340 -0.000 0.000 0.207 45 Q C 1.202 177.188 176.000 -0.023 0.000 0.904 45 Q CA 0.165 55.960 55.803 -0.012 0.000 0.933 45 Q CB 0.360 29.093 28.738 -0.008 0.000 1.077 45 Q HN 0.221 nan 8.270 nan 0.000 0.522 46 I N 1.633 122.174 120.570 -0.048 0.000 2.286 46 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 46 I C 1.860 177.961 176.117 -0.027 0.000 1.104 46 I CA 1.568 62.835 61.300 -0.054 0.000 1.397 46 I CB -0.011 37.927 38.000 -0.105 0.000 1.072 46 I HN 0.210 nan 8.210 nan 0.000 0.417 47 E N 0.579 120.764 120.200 -0.025 0.000 2.465 47 E HA 0.223 4.573 4.350 -0.000 0.000 0.191 47 E C 1.939 178.539 176.600 -0.000 0.000 1.053 47 E CA 0.612 57.006 56.400 -0.011 0.000 0.869 47 E CB -0.216 29.472 29.700 -0.020 0.000 0.977 47 E HN 0.309 nan 8.360 nan 0.000 0.483 48 A N 2.483 125.305 122.820 0.003 0.000 1.900 48 A HA -0.357 3.963 4.320 -0.000 0.000 0.225 48 A C 2.536 180.129 177.584 0.016 0.000 1.414 48 A CA 2.740 54.784 52.037 0.011 0.000 0.702 48 A CB -1.239 17.772 19.000 0.020 0.000 0.845 48 A HN 0.508 nan 8.150 nan 0.000 0.478 49 A N -1.796 121.038 122.820 0.024 0.000 2.209 49 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 49 A C 1.916 179.512 177.584 0.019 0.000 1.158 49 A CA 1.101 53.154 52.037 0.026 0.000 0.742 49 A CB -0.272 18.751 19.000 0.038 0.000 0.790 49 A HN 0.560 nan 8.150 nan 0.000 0.472 50 R N -1.529 118.978 120.500 0.012 0.000 2.509 50 R HA 0.245 4.585 4.340 -0.000 0.000 0.300 50 R C 0.914 177.213 176.300 -0.003 0.000 0.985 50 R CA -0.231 55.871 56.100 0.004 0.000 1.092 50 R CB 0.407 30.706 30.300 -0.001 0.000 1.237 50 R HN 0.233 nan 8.270 nan 0.000 0.546 51 R N -0.250 120.250 120.500 0.000 0.000 2.207 51 R HA 0.312 4.652 4.340 -0.000 0.000 0.180 51 R C 1.126 177.426 176.300 0.000 0.000 1.445 51 R CA 0.973 57.072 56.100 -0.003 0.000 1.217 51 R CB -0.174 30.124 30.300 -0.003 0.000 1.135 51 R HN 0.048 nan 8.270 nan 0.000 0.481 52 A N 0.435 123.257 122.820 0.004 0.000 2.635 52 A HA 0.428 4.748 4.320 -0.000 0.000 0.279 52 A C 0.242 177.831 177.584 0.009 0.000 1.122 52 A CA -0.260 51.780 52.037 0.004 0.000 0.965 52 A CB 0.443 19.444 19.000 0.002 0.000 1.221 52 A HN 0.238 nan 8.150 nan 0.000 0.566 53 M N 0.010 119.618 119.600 0.013 0.000 2.457 53 M HA 0.538 5.018 4.480 -0.000 0.000 0.300 53 M C -1.002 175.309 176.300 0.019 0.000 1.141 53 M CA 0.256 55.569 55.300 0.021 0.000 0.901 53 M CB 1.748 34.366 32.600 0.030 0.000 1.687 53 M HN 0.256 nan 8.290 nan 0.000 0.449 54 T N 1.407 115.973 114.554 0.020 0.000 5.232 54 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 54 T C 0.451 175.156 174.700 0.007 0.000 2.134 54 T CA 0.472 62.579 62.100 0.012 0.000 3.683 54 T CB -1.365 67.505 68.868 0.003 0.000 0.624 54 T HN 0.971 nan 8.240 nan 0.000 1.114 55 R N 1.804 122.311 120.500 0.011 0.000 2.211 55 R HA -0.031 4.309 4.340 -0.000 0.000 0.240 55 R C 2.463 178.767 176.300 0.006 0.000 1.144 55 R CA 1.980 58.086 56.100 0.009 0.000 0.992 55 R CB -0.557 29.750 30.300 0.012 0.000 0.869 55 R HN 0.577 nan 8.270 nan 0.000 0.462 56 A N 0.637 123.460 122.820 0.005 0.000 1.985 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.223 56 A C 1.199 178.778 177.584 -0.007 0.000 1.189 56 A CA 2.080 54.116 52.037 -0.000 0.000 0.658 56 A CB -0.538 18.460 19.000 -0.003 0.000 0.820 56 A HN 0.374 nan 8.150 nan 0.000 0.464 57 V N -6.495 113.411 119.914 -0.012 0.000 3.112 57 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 57 V C 0.407 176.499 176.094 -0.004 0.000 1.364 57 V CA -0.584 61.708 62.300 -0.013 0.000 1.058 57 V CB 1.385 33.187 31.823 -0.035 0.000 1.079 57 V HN 0.056 nan 8.190 nan 0.000 0.463 58 K N 0.266 120.669 120.400 0.004 0.000 2.525 58 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 58 K C 1.387 177.997 176.600 0.017 0.000 1.029 58 K CA 0.877 57.171 56.287 0.011 0.000 1.029 58 K CB -0.332 32.177 32.500 0.015 0.000 0.814 58 K HN 0.775 nan 8.250 nan 0.000 0.503 59 R N -1.110 119.399 120.500 0.015 0.000 4.021 59 R HA -0.302 4.038 4.340 -0.000 0.000 0.392 59 R C -0.518 175.811 176.300 0.050 0.000 1.156 59 R CA 1.473 57.586 56.100 0.021 0.000 1.328 59 R CB -2.045 28.259 30.300 0.008 0.000 1.863 59 R HN 0.252 nan 8.270 nan 0.000 0.569 60 Q N 1.710 121.539 119.800 0.048 0.000 2.513 60 Q HA 0.335 4.675 4.340 -0.000 0.000 0.227 60 Q C 0.334 176.385 176.000 0.085 0.000 1.257 60 Q CA 0.558 56.389 55.803 0.046 0.000 0.915 60 Q CB 1.271 30.022 28.738 0.023 0.000 1.507 60 Q HN 0.445 nan 8.270 nan 0.000 0.543 61 G N 1.268 110.153 108.800 0.141 0.000 2.733 61 G HA2 0.320 4.280 3.960 -0.000 0.000 0.288 61 G HA3 0.320 4.280 3.960 -0.000 0.000 0.288 61 G C -1.039 173.852 174.900 -0.015 0.000 1.373 61 G CA -0.910 44.246 45.100 0.094 0.000 0.895 61 G HN 0.303 nan 8.290 nan 0.000 0.479 62 K N 0.305 120.591 120.400 -0.189 0.000 2.430 62 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 62 K C -0.586 175.902 176.600 -0.186 0.000 1.063 62 K CA 0.769 56.929 56.287 -0.212 0.000 1.071 62 K CB 0.270 32.617 32.500 -0.256 0.000 0.899 62 K HN 0.234 nan 8.250 nan 0.000 0.473 63 I N 2.053 122.576 120.570 -0.078 0.000 2.686 63 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 63 I C -1.089 175.048 176.117 0.033 0.000 1.114 63 I CA -0.880 60.415 61.300 -0.007 0.000 1.038 63 I CB 1.820 39.838 38.000 0.030 0.000 1.238 63 I HN 0.501 nan 8.210 nan 0.000 0.420 64 W N 7.081 128.286 121.300 -0.159 0.000 2.363 64 W HA 0.674 5.334 4.660 -0.000 0.000 0.314 64 W C -0.920 175.585 176.519 -0.024 0.000 0.994 64 W CA -0.154 57.123 57.345 -0.112 0.000 1.449 64 W CB 1.122 30.497 29.460 -0.143 0.000 1.248 64 W HN 0.081 nan 8.180 nan 0.000 0.409 65 I N 4.295 124.968 120.570 0.170 0.000 2.571 65 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 65 I C -0.481 175.700 176.117 0.107 0.000 1.115 65 I CA -1.396 59.983 61.300 0.133 0.000 1.045 65 I CB 2.086 40.127 38.000 0.069 0.000 1.238 65 I HN 0.225 nan 8.210 nan 0.000 0.424 66 R N 5.161 125.754 120.500 0.156 0.000 2.422 66 R HA 0.694 5.034 4.340 -0.000 0.000 0.307 66 R C -1.463 174.890 176.300 0.088 0.000 1.004 66 R CA -0.721 55.515 56.100 0.227 0.000 0.882 66 R CB 2.185 32.729 30.300 0.407 0.000 1.164 66 R HN 0.397 nan 8.270 nan 0.000 0.489 67 V N 5.516 125.432 119.914 0.004 0.000 2.398 67 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 67 V C -1.421 174.617 176.094 -0.094 0.000 1.026 67 V CA -0.671 61.485 62.300 -0.241 0.000 0.868 67 V CB 0.630 32.359 31.823 -0.156 0.000 0.982 67 V HN 0.742 nan 8.190 nan 0.000 0.443 68 F N 6.118 126.054 119.950 -0.023 0.000 2.959 68 F HA 0.595 5.122 4.527 -0.000 0.000 0.379 68 F C -2.424 173.388 175.800 0.019 0.000 1.215 68 F CA -1.855 56.139 58.000 -0.008 0.000 1.190 68 F CB 1.500 40.504 39.000 0.006 0.000 1.574 68 F HN 0.358 nan 8.300 nan 0.000 0.575 69 P HA 0.183 nan 4.420 nan 0.000 0.262 69 P C -0.496 176.978 177.300 0.291 0.000 1.651 69 P CA -0.070 63.122 63.100 0.154 0.000 1.119 69 P CB 0.155 31.925 31.700 0.117 0.000 1.552 70 D N 1.202 121.759 120.400 0.260 0.000 2.389 70 D HA -0.091 4.549 4.640 -0.000 0.000 0.250 70 D C 0.976 177.421 176.300 0.241 0.000 1.136 70 D CA 0.602 54.759 54.000 0.262 0.000 0.945 70 D CB -0.108 40.809 40.800 0.195 0.000 0.890 70 D HN 0.372 nan 8.370 nan 0.000 0.525 71 K N -0.008 120.551 120.400 0.265 0.000 3.237 71 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 71 K C -2.960 173.822 176.600 0.304 0.000 1.133 71 K CA -1.270 55.173 56.287 0.260 0.000 0.944 71 K CB 0.811 33.474 32.500 0.273 0.000 0.952 71 K HN -0.028 nan 8.250 nan 0.000 0.515 72 P HA 0.186 nan 4.420 nan 0.000 0.276 72 P C 0.813 178.105 177.300 -0.013 0.000 1.261 72 P CA -0.542 62.646 63.100 0.147 0.000 0.800 72 P CB 1.023 32.725 31.700 0.004 0.000 1.066 73 I N -4.513 115.989 120.570 -0.114 0.000 4.288 73 I HA 0.171 4.341 4.170 -0.000 0.000 0.331 73 I C 0.712 176.721 176.117 -0.181 0.000 1.322 73 I CA -0.104 61.047 61.300 -0.249 0.000 1.149 73 I CB 0.075 37.729 38.000 -0.576 0.000 1.112 73 I HN 0.384 nan 8.210 nan 0.000 0.403 74 T N 1.527 115.994 114.554 -0.144 0.000 0.560 74 T HA -0.309 4.041 4.350 -0.000 0.000 0.772 74 T C 0.003 174.636 174.700 -0.111 0.000 0.992 74 T CA 1.760 63.782 62.100 -0.130 0.000 4.067 74 T CB 0.049 68.832 68.868 -0.141 0.000 2.298 74 T HN 0.822 nan 8.240 nan 0.000 0.398 75 E N 0.292 120.436 120.200 -0.092 0.000 2.419 75 E HA 0.675 5.025 4.350 -0.000 0.000 0.222 75 E C -1.236 175.325 176.600 -0.065 0.000 0.826 75 E CA -0.901 55.456 56.400 -0.072 0.000 0.903 75 E CB 1.009 30.675 29.700 -0.057 0.000 1.838 75 E HN 0.782 nan 8.360 nan 0.000 0.403 76 K N 1.122 121.491 120.400 -0.050 0.000 2.542 76 K HA 0.433 4.752 4.320 -0.000 0.000 0.259 76 K C -2.835 173.745 176.600 -0.034 0.000 0.932 76 K CA -1.405 54.856 56.287 -0.044 0.000 0.820 76 K CB 1.655 34.131 32.500 -0.040 0.000 1.345 76 K HN 0.325 nan 8.250 nan 0.000 0.432 77 P HA 0.137 nan 4.420 nan 0.000 0.286 77 P C -0.109 177.179 177.300 -0.020 0.000 1.293 77 P CA -0.789 62.297 63.100 -0.023 0.000 0.770 77 P CB 0.443 32.131 31.700 -0.021 0.000 1.206 78 L N -0.503 120.710 121.223 -0.016 0.000 2.506 78 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 78 L C 1.445 178.307 176.870 -0.014 0.000 1.228 78 L CA 1.522 56.354 54.840 -0.014 0.000 0.850 78 L CB -0.771 41.282 42.059 -0.011 0.000 1.110 78 L HN 0.807 nan 8.230 nan 0.000 0.496 79 A N 2.234 125.047 122.820 -0.012 0.000 3.976 79 A HA -0.285 4.035 4.320 -0.000 0.000 0.246 79 A C 1.384 178.961 177.584 -0.011 0.000 0.591 79 A CA 2.217 54.247 52.037 -0.010 0.000 1.143 79 A CB -2.721 16.274 19.000 -0.008 0.000 1.238 79 A HN 1.756 nan 8.150 nan 0.000 0.666 80 V N -1.342 118.564 119.914 -0.013 0.000 3.623 80 V HA 0.090 4.209 4.120 -0.000 0.000 0.274 80 V C 1.713 177.798 176.094 -0.015 0.000 1.244 80 V CA 1.540 63.831 62.300 -0.014 0.000 1.182 80 V CB -1.162 30.651 31.823 -0.017 0.000 0.925 80 V HN 0.582 nan 8.190 nan 0.000 0.462 81 R N 1.312 121.803 120.500 -0.015 0.000 2.174 81 R HA -0.107 4.233 4.340 -0.000 0.000 0.253 81 R C 1.201 177.494 176.300 -0.012 0.000 1.165 81 R CA 1.615 57.705 56.100 -0.017 0.000 0.984 81 R CB -0.492 29.800 30.300 -0.014 0.000 0.873 81 R HN 0.705 nan 8.270 nan 0.000 0.456 82 M N 0.153 119.751 119.600 -0.003 0.000 2.217 82 M HA 0.154 4.634 4.480 -0.000 0.000 0.352 82 M C 1.194 177.508 176.300 0.023 0.000 1.376 82 M CA 0.623 55.928 55.300 0.009 0.000 1.107 82 M CB 0.356 32.963 32.600 0.011 0.000 1.723 82 M HN 0.049 nan 8.290 nan 0.000 0.461 83 G N 4.883 113.711 108.800 0.046 0.000 2.596 83 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.223 83 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.223 83 G C 1.355 176.352 174.900 0.161 0.000 1.120 83 G CA 1.584 46.740 45.100 0.095 0.000 0.752 83 G HN 1.006 nan 8.290 nan 0.000 0.596 84 K N -0.161 120.341 120.400 0.170 0.000 2.366 84 K HA 0.078 4.397 4.320 -0.000 0.000 0.202 84 K C 1.829 178.462 176.600 0.054 0.000 1.045 84 K CA 1.736 58.111 56.287 0.146 0.000 0.934 84 K CB -0.216 32.334 32.500 0.084 0.000 0.746 84 K HN 0.342 nan 8.250 nan 0.000 0.470 85 G N 0.329 109.132 108.800 0.006 0.000 2.529 85 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.174 85 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.174 85 G C 0.860 175.734 174.900 -0.043 0.000 1.373 85 G CA 0.113 45.201 45.100 -0.020 0.000 0.820 85 G HN 0.157 nan 8.290 nan 0.000 0.962 86 K N 0.077 120.449 120.400 -0.047 0.000 2.037 86 K HA -0.136 4.184 4.320 -0.000 0.000 0.229 86 K C 1.608 178.166 176.600 -0.069 0.000 1.040 86 K CA 2.810 59.063 56.287 -0.057 0.000 0.981 86 K CB -0.416 32.045 32.500 -0.065 0.000 0.749 86 K HN 0.448 nan 8.250 nan 0.000 0.451 87 G N -1.402 107.339 108.800 -0.098 0.000 3.431 87 G HA2 0.084 4.044 3.960 -0.000 0.000 0.152 87 G HA3 0.084 4.044 3.960 -0.000 0.000 0.152 87 G C -1.039 173.796 174.900 -0.109 0.000 1.206 87 G CA 0.123 45.169 45.100 -0.089 0.000 1.462 87 G HN 0.533 nan 8.290 nan 0.000 0.729 88 N N -1.178 117.448 118.700 -0.123 0.000 3.343 88 N HA 0.621 5.361 4.740 -0.000 0.000 0.330 88 N C -1.748 173.650 175.510 -0.185 0.000 1.560 88 N CA -0.406 52.567 53.050 -0.128 0.000 0.752 88 N CB 1.929 40.361 38.487 -0.092 0.000 1.863 88 N HN 0.510 nan 8.380 nan 0.000 0.636 89 V N 1.157 120.931 119.914 -0.233 0.000 2.531 89 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 89 V C 0.524 176.378 176.094 -0.400 0.000 1.034 89 V CA -0.540 61.520 62.300 -0.401 0.000 0.865 89 V CB 1.596 33.061 31.823 -0.597 0.000 0.995 89 V HN 0.910 nan 8.190 nan 0.000 0.424 90 E N 4.034 124.072 120.200 -0.270 0.000 2.460 90 E HA 0.001 4.351 4.350 -0.000 0.000 0.200 90 E C 0.160 176.844 176.600 0.139 0.000 1.011 90 E CA -0.234 56.137 56.400 -0.048 0.000 0.912 90 E CB -0.128 29.570 29.700 -0.003 0.000 0.953 90 E HN 0.702 nan 8.360 nan 0.000 0.494 91 Y N 0.220 120.586 120.300 0.110 0.000 3.037 91 Y HA -0.235 4.315 4.550 -0.000 0.000 0.204 91 Y C 0.159 176.168 175.900 0.182 0.000 1.275 91 Y CA 0.139 58.319 58.100 0.133 0.000 1.066 91 Y CB -2.271 36.235 38.460 0.077 0.000 1.305 91 Y HN 0.383 nan 8.280 nan 0.000 0.499 92 W N 0.163 121.527 121.300 0.106 0.000 2.187 92 W HA 0.290 4.950 4.660 -0.000 0.000 0.348 92 W C 0.407 176.954 176.519 0.048 0.000 1.282 92 W CA 0.415 57.794 57.345 0.057 0.000 1.271 92 W CB 0.698 30.176 29.460 0.029 0.000 1.170 92 W HN -0.021 nan 8.180 nan 0.000 0.583 93 V N 4.288 123.767 119.914 -0.724 0.000 3.309 93 V HA 0.327 4.447 4.120 -0.000 0.000 0.268 93 V C 0.629 176.012 176.094 -1.185 0.000 1.631 93 V CA 0.554 62.331 62.300 -0.872 0.000 1.018 93 V CB -0.727 30.828 31.823 -0.446 0.000 0.841 93 V HN 1.516 nan 8.190 nan 0.000 0.418 94 A N 0.801 122.949 122.820 -1.119 0.000 2.507 94 A HA -0.139 4.181 4.320 -0.000 0.000 0.684 94 A C -0.418 176.965 177.584 -0.335 0.000 0.218 94 A CA 0.656 52.342 52.037 -0.585 0.000 0.164 94 A CB -0.790 17.935 19.000 -0.459 0.000 3.954 94 A HN 0.940 nan 8.150 nan 0.000 0.547 95 L N 3.971 125.083 121.223 -0.185 0.000 2.375 95 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 95 L C 0.997 177.811 176.870 -0.092 0.000 1.162 95 L CA -0.022 54.743 54.840 -0.125 0.000 0.991 95 L CB -0.430 41.588 42.059 -0.069 0.000 1.315 95 L HN 0.680 nan 8.230 nan 0.000 0.431 96 I N 2.756 123.259 120.570 -0.112 0.000 2.193 96 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 96 I C 1.512 177.611 176.117 -0.029 0.000 1.084 96 I CA 1.181 62.444 61.300 -0.063 0.000 1.365 96 I CB -0.303 37.653 38.000 -0.073 0.000 1.064 96 I HN 0.644 nan 8.210 nan 0.000 0.410 97 Q N -2.324 117.459 119.800 -0.027 0.000 1.842 97 Q HA 0.199 4.539 4.340 -0.000 0.000 0.180 97 Q C -2.195 173.815 176.000 0.016 0.000 0.751 97 Q CA -0.516 55.289 55.803 0.003 0.000 0.861 97 Q CB 0.423 29.174 28.738 0.022 0.000 1.223 97 Q HN 0.220 nan 8.270 nan 0.000 0.401 98 P HA 0.124 nan 4.420 nan 0.000 0.268 98 P C 0.847 178.173 177.300 0.044 0.000 1.189 98 P CA 2.052 65.169 63.100 0.029 0.000 0.771 98 P CB 0.361 32.063 31.700 0.004 0.000 0.822 99 G N 0.846 109.692 108.800 0.076 0.000 2.229 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.189 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.189 99 G C 0.946 175.920 174.900 0.123 0.000 1.000 99 G CA 0.044 45.213 45.100 0.114 0.000 0.663 99 G HN 0.496 nan 8.290 nan 0.000 0.493 100 K N -0.393 120.065 120.400 0.097 0.000 2.362 100 K HA 0.157 4.477 4.320 -0.000 0.000 0.202 100 K C 1.383 178.035 176.600 0.086 0.000 1.045 100 K CA 1.462 57.795 56.287 0.076 0.000 0.936 100 K CB 0.255 32.793 32.500 0.063 0.000 0.747 100 K HN 0.520 nan 8.250 nan 0.000 0.467 101 V N 1.059 121.047 119.914 0.123 0.000 3.503 101 V HA 0.093 4.213 4.120 -0.000 0.000 0.426 101 V C -0.513 175.610 176.094 0.048 0.000 1.555 101 V CA -0.387 61.976 62.300 0.106 0.000 1.586 101 V CB 0.333 32.221 31.823 0.108 0.000 1.152 101 V HN 0.179 nan 8.190 nan 0.000 0.571 102 L N 2.137 123.384 121.223 0.041 0.000 3.036 102 L HA -0.028 4.312 4.340 -0.000 0.000 0.304 102 L C -0.086 176.454 176.870 -0.550 0.000 1.203 102 L CA 0.626 55.372 54.840 -0.156 0.000 1.194 102 L CB -0.168 41.959 42.059 0.113 0.000 1.517 102 L HN 0.538 nan 8.230 nan 0.000 0.423 103 Y N 3.167 122.539 120.300 -1.547 0.000 2.539 103 Y HA -0.005 4.545 4.550 -0.000 0.000 0.352 103 Y C 1.384 176.926 175.900 -0.596 0.000 1.004 103 Y CA 0.014 57.581 58.100 -0.888 0.000 1.278 103 Y CB 0.641 38.694 38.460 -0.678 0.000 1.136 103 Y HN 0.569 nan 8.280 nan 0.000 0.528 104 E N 4.360 124.308 120.200 -0.421 0.000 2.265 104 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 104 E C 0.331 176.777 176.600 -0.256 0.000 0.996 104 E CA 0.470 56.702 56.400 -0.280 0.000 0.832 104 E CB 0.203 29.723 29.700 -0.300 0.000 0.756 104 E HN 0.731 nan 8.360 nan 0.000 0.491 105 M N 1.405 120.652 119.600 -0.588 0.000 2.103 105 M HA -0.025 4.455 4.480 -0.000 0.000 0.291 105 M C 0.150 176.408 176.300 -0.070 0.000 1.216 105 M CA -0.147 54.895 55.300 -0.430 0.000 1.132 105 M CB 0.301 32.424 32.600 -0.795 0.000 1.396 105 M HN -0.052 nan 8.290 nan 0.000 0.479 106 D N 0.973 121.415 120.400 0.070 0.000 2.357 106 D HA 0.256 4.896 4.640 -0.000 0.000 0.265 106 D C -0.155 176.343 176.300 0.330 0.000 1.334 106 D CA 0.069 54.175 54.000 0.177 0.000 0.984 106 D CB -0.234 40.627 40.800 0.101 0.000 1.077 106 D HN 0.671 nan 8.370 nan 0.000 0.514 107 G N 0.264 109.327 108.800 0.438 0.000 2.706 107 G HA2 0.515 4.475 3.960 -0.000 0.000 0.307 107 G HA3 0.515 4.475 3.960 -0.000 0.000 0.307 107 G C -1.564 173.581 174.900 0.409 0.000 1.307 107 G CA -0.673 44.685 45.100 0.430 0.000 0.790 107 G HN 0.333 nan 8.290 nan 0.000 0.503 108 V N 0.825 120.920 119.914 0.302 0.000 2.686 108 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 108 V C -1.704 174.323 176.094 -0.111 0.000 1.065 108 V CA -1.195 61.139 62.300 0.057 0.000 0.894 108 V CB 2.524 34.407 31.823 0.100 0.000 1.004 108 V HN 0.561 nan 8.190 nan 0.000 0.424 109 P HA -0.198 nan 4.420 nan 0.000 0.218 109 P C 1.441 178.701 177.300 -0.067 0.000 1.146 109 P CA 1.295 64.141 63.100 -0.424 0.000 0.820 109 P CB 0.495 31.877 31.700 -0.531 0.000 0.778 110 E N -0.032 120.128 120.200 -0.067 0.000 2.051 110 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 110 E C 1.741 178.341 176.600 -0.000 0.000 0.991 110 E CA 1.078 57.458 56.400 -0.032 0.000 0.799 110 E CB -0.178 29.499 29.700 -0.038 0.000 0.748 110 E HN 0.123 nan 8.360 nan 0.000 0.449 111 E N 0.331 120.541 120.200 0.016 0.000 2.110 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 111 E C 2.136 178.739 176.600 0.004 0.000 0.988 111 E CA 0.987 57.392 56.400 0.008 0.000 0.804 111 E CB -0.094 29.609 29.700 0.005 0.000 0.745 111 E HN 0.425 nan 8.360 nan 0.000 0.458 112 L N -0.595 120.642 121.223 0.024 0.000 2.616 112 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 112 L C 2.099 178.992 176.870 0.039 0.000 1.110 112 L CA 0.297 55.146 54.840 0.016 0.000 0.884 112 L CB -0.020 42.034 42.059 -0.007 0.000 1.115 112 L HN -0.036 nan 8.230 nan 0.000 0.481 113 A N 0.831 123.677 122.820 0.043 0.000 1.898 113 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 113 A C 2.232 179.838 177.584 0.036 0.000 1.183 113 A CA 0.830 52.895 52.037 0.046 0.000 0.622 113 A CB -0.193 18.831 19.000 0.040 0.000 0.824 113 A HN 0.254 nan 8.150 nan 0.000 0.444 114 R N 0.561 121.070 120.500 0.014 0.000 2.285 114 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 114 R C 1.571 177.951 176.300 0.133 0.000 1.068 114 R CA 0.794 56.900 56.100 0.011 0.000 1.004 114 R CB -0.181 30.094 30.300 -0.042 0.000 0.873 114 R HN 0.462 nan 8.270 nan 0.000 0.467 115 E N 0.271 120.533 120.200 0.104 0.000 2.268 115 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 115 E C -0.169 176.503 176.600 0.120 0.000 0.995 115 E CA 0.901 57.360 56.400 0.098 0.000 0.836 115 E CB 0.308 30.042 29.700 0.056 0.000 0.763 115 E HN 0.268 nan 8.360 nan 0.000 0.491 116 A N 0.524 123.429 122.820 0.141 0.000 2.872 116 A HA 0.270 4.590 4.320 -0.000 0.000 0.305 116 A C -0.055 177.616 177.584 0.144 0.000 1.171 116 A CA -0.603 51.496 52.037 0.104 0.000 0.782 116 A CB -0.727 18.297 19.000 0.041 0.000 1.329 116 A HN 0.185 nan 8.150 nan 0.000 0.432 117 F N 0.632 120.586 119.950 0.006 0.000 2.765 117 F HA 0.393 4.920 4.527 -0.000 0.000 0.302 117 F C 1.386 177.190 175.800 0.006 0.000 1.111 117 F CA 0.247 58.251 58.000 0.006 0.000 1.359 117 F CB 0.279 39.283 39.000 0.006 0.000 1.097 117 F HN 0.344 nan 8.300 nan 0.000 0.577 118 K N 0.835 121.121 120.400 -0.190 0.000 2.334 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 118 K C 1.573 178.149 176.600 -0.040 0.000 1.045 118 K CA 0.596 56.815 56.287 -0.113 0.000 1.004 118 K CB -0.439 31.924 32.500 -0.228 0.000 0.837 118 K HN 0.360 nan 8.250 nan 0.000 0.510 119 L N 1.162 122.368 121.223 -0.030 0.000 1.937 119 L HA 0.102 4.441 4.340 -0.000 0.000 0.213 119 L C 1.284 178.170 176.870 0.026 0.000 1.077 119 L CA 2.235 57.075 54.840 0.001 0.000 0.758 119 L CB -1.245 40.814 42.059 -0.000 0.000 0.888 119 L HN 0.121 nan 8.230 nan 0.000 0.433 120 A N 0.374 123.224 122.820 0.051 0.000 2.004 120 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 120 A C 1.061 178.695 177.584 0.083 0.000 1.442 120 A CA 0.515 52.592 52.037 0.066 0.000 1.450 120 A CB -2.123 16.927 19.000 0.084 0.000 0.749 120 A HN 0.618 nan 8.150 nan 0.000 0.591 121 A N -0.114 122.746 122.820 0.067 0.000 2.504 121 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 121 A C 1.279 178.902 177.584 0.065 0.000 1.100 121 A CA 0.100 52.182 52.037 0.075 0.000 0.786 121 A CB -0.529 18.499 19.000 0.048 0.000 1.050 121 A HN 2.263 nan 8.150 nan 0.000 0.512 122 A N 0.607 123.470 122.820 0.072 0.000 1.627 122 A HA -0.027 4.292 4.320 -0.000 0.000 0.333 122 A C 0.319 177.925 177.584 0.036 0.000 0.977 122 A CA 1.641 53.711 52.037 0.055 0.000 1.496 122 A CB -1.046 17.982 19.000 0.048 0.000 0.703 122 A HN 0.839 nan 8.150 nan 0.000 0.188 123 K N 0.804 121.223 120.400 0.031 0.000 2.313 123 K HA 0.827 5.147 4.320 -0.000 0.000 0.235 123 K C -0.365 176.247 176.600 0.020 0.000 1.035 123 K CA -0.650 55.653 56.287 0.026 0.000 0.868 123 K CB 1.191 33.697 32.500 0.010 0.000 1.232 123 K HN 0.496 nan 8.250 nan 0.000 0.459 124 L N 3.687 124.907 121.223 -0.006 0.000 2.321 124 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 124 L C -1.880 174.963 176.870 -0.045 0.000 1.050 124 L CA -1.710 53.105 54.840 -0.041 0.000 0.893 124 L CB 0.968 42.957 42.059 -0.117 0.000 1.272 124 L HN 0.423 nan 8.230 nan 0.000 0.435 125 P HA 0.110 nan 4.420 nan 0.000 0.276 125 P C 0.821 178.090 177.300 -0.052 0.000 1.253 125 P CA -0.235 62.844 63.100 -0.036 0.000 0.766 125 P CB 1.988 33.674 31.700 -0.024 0.000 0.845 126 I N 3.619 124.154 120.570 -0.058 0.000 2.252 126 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 126 I C 1.608 177.679 176.117 -0.076 0.000 1.102 126 I CA 0.976 62.235 61.300 -0.068 0.000 1.385 126 I CB 0.035 37.996 38.000 -0.064 0.000 1.064 126 I HN 0.273 nan 8.210 nan 0.000 0.414 127 K N 1.179 121.538 120.400 -0.068 0.000 2.641 127 K HA -0.131 4.189 4.320 -0.000 0.000 0.195 127 K C 0.539 177.087 176.600 -0.088 0.000 1.041 127 K CA 0.930 57.174 56.287 -0.072 0.000 0.937 127 K CB -1.257 31.210 32.500 -0.055 0.000 0.779 127 K HN 0.560 nan 8.250 nan 0.000 0.492 128 T N -0.223 114.270 114.554 -0.101 0.000 2.856 128 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 128 T C 0.190 174.778 174.700 -0.187 0.000 0.980 128 T CA -0.714 61.309 62.100 -0.129 0.000 1.091 128 T CB 1.617 70.417 68.868 -0.113 0.000 0.936 128 T HN 0.196 nan 8.240 nan 0.000 0.503 129 T N 0.005 114.426 114.554 -0.222 0.000 2.853 129 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 129 T C 0.498 175.059 174.700 -0.231 0.000 1.307 129 T CA -1.108 60.798 62.100 -0.323 0.000 1.019 129 T CB 0.906 69.534 68.868 -0.400 0.000 1.264 129 T HN 0.659 nan 8.240 nan 0.000 0.497 130 F N 0.198 120.073 119.950 -0.126 0.000 2.771 130 F HA 0.383 4.909 4.527 -0.000 0.000 0.299 130 F C 0.534 176.300 175.800 -0.057 0.000 1.177 130 F CA -0.749 57.196 58.000 -0.092 0.000 1.450 130 F CB -0.327 38.637 39.000 -0.060 0.000 1.114 130 F HN 0.251 nan 8.300 nan 0.000 0.587 131 V N 2.905 122.872 119.914 0.087 0.000 2.157 131 V HA -0.074 4.046 4.120 -0.000 0.000 0.241 131 V C 1.722 177.826 176.094 0.017 0.000 1.349 131 V CA 0.698 63.038 62.300 0.066 0.000 1.319 131 V CB -1.061 30.738 31.823 -0.041 0.000 1.421 131 V HN 0.599 nan 8.190 nan 0.000 0.501 132 T N -0.106 114.474 114.554 0.044 0.000 2.897 132 T HA -0.181 4.168 4.350 -0.000 0.000 0.271 132 T C 1.704 176.392 174.700 -0.020 0.000 1.084 132 T CA 0.708 62.813 62.100 0.007 0.000 1.123 132 T CB -0.235 68.637 68.868 0.006 0.000 0.865 132 T HN 0.444 nan 8.240 nan 0.000 0.496 133 K N 0.879 121.269 120.400 -0.017 0.000 2.362 133 K HA -0.064 4.255 4.320 -0.000 0.000 0.202 133 K C 2.216 178.797 176.600 -0.033 0.000 1.045 133 K CA 1.185 57.457 56.287 -0.025 0.000 0.936 133 K CB -1.111 31.378 32.500 -0.018 0.000 0.747 133 K HN 0.476 nan 8.250 nan 0.000 0.467 134 T N 1.216 115.747 114.554 -0.038 0.000 3.113 134 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 134 T C 1.575 176.253 174.700 -0.038 0.000 1.143 134 T CA 0.714 62.788 62.100 -0.042 0.000 1.090 134 T CB -0.153 68.681 68.868 -0.056 0.000 0.922 134 T HN 0.145 nan 8.240 nan 0.000 0.521 135 V N -0.127 119.762 119.914 -0.041 0.000 3.217 135 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 135 V C 0.775 176.845 176.094 -0.040 0.000 1.135 135 V CA 0.307 62.581 62.300 -0.043 0.000 1.142 135 V CB -0.977 30.806 31.823 -0.066 0.000 0.754 135 V HN 0.514 nan 8.190 nan 0.000 0.484 136 M N 0.000 119.578 119.600 -0.037 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 136 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411