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 1ncf_1_B DATA FIRST_RESID 14 DATA SEQUENCE VcPQGKYIHP QNNSIccTKc HKGTYLYNDc PGPGQDTDcR EcESGSFTAS DATA SEQUENCE ENHLRHcLSc SKcRKEMGQV EISScTVDRD TVcGcRKNQY RHYWSENLFQ DATA SEQUENCE cFNcSLcLNG TVHLScQEKQ NTVcTcHAGF FLRENEcVSC SN 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.088 176.094 -0.011 0.000 1.182 14 V CA 0.000 62.301 62.300 0.002 0.000 1.235 14 V CB 0.000 31.825 31.823 0.004 0.000 1.184 15 c N 4.735 123.324 118.600 -0.019 0.000 2.345 15 c HA 0.844 5.413 4.570 -0.002 0.000 0.370 15 c C -1.638 172.437 174.090 -0.025 0.000 1.209 15 c CA -0.681 55.626 56.329 -0.037 0.000 2.133 15 c CB 1.425 43.893 42.510 -0.070 0.000 2.293 15 c HN 0.921 nan 8.230 nan 0.000 0.544 16 P HA 0.126 nan 4.420 nan 0.000 0.270 16 P C -0.931 176.363 177.300 -0.010 0.000 1.227 16 P CA -0.077 63.013 63.100 -0.017 0.000 0.788 16 P CB 0.297 31.985 31.700 -0.020 0.000 0.926 17 Q N 0.866 120.665 119.800 -0.001 0.000 2.269 17 Q HA 0.260 4.599 4.340 -0.002 0.000 0.300 17 Q C 1.172 177.176 176.000 0.006 0.000 1.070 17 Q CA 1.808 57.615 55.803 0.007 0.000 0.957 17 Q CB -0.838 27.906 28.738 0.011 0.000 1.131 17 Q HN 0.737 nan 8.270 nan 0.000 0.377 18 G N 3.094 111.900 108.800 0.009 0.000 2.176 18 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.253 18 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.253 18 G C -0.239 174.664 174.900 0.004 0.000 0.979 18 G CA 0.302 45.404 45.100 0.005 0.000 0.641 18 G HN 0.547 nan 8.290 nan 0.000 0.530 19 K N -0.404 119.992 120.400 -0.007 0.000 2.221 19 K HA 0.683 5.002 4.320 -0.002 0.000 0.243 19 K C -0.592 175.988 176.600 -0.033 0.000 0.968 19 K CA -0.855 55.405 56.287 -0.045 0.000 0.846 19 K CB 1.934 34.376 32.500 -0.097 0.000 1.141 19 K HN 0.469 nan 8.250 nan 0.000 0.434 20 Y N -1.426 118.768 120.300 -0.175 0.000 2.512 20 Y HA 0.515 5.065 4.550 0.000 0.000 0.348 20 Y C -0.587 175.204 175.900 -0.181 0.000 0.990 20 Y CA -1.596 56.339 58.100 -0.277 0.000 1.033 20 Y CB 0.645 38.704 38.460 -0.668 0.000 1.259 20 Y HN 0.427 nan 8.280 nan 0.000 0.461 21 I N 4.324 124.820 120.570 -0.123 0.000 2.648 21 I HA 0.049 4.218 4.170 -0.002 0.000 0.284 21 I C 0.432 176.517 176.117 -0.054 0.000 1.153 21 I CA 0.335 61.577 61.300 -0.096 0.000 1.426 21 I CB -0.086 37.919 38.000 0.009 0.000 1.381 21 I HN 0.809 nan 8.210 nan 0.000 0.571 22 H N 9.255 128.223 119.070 -0.170 0.000 2.928 22 H HA 0.111 4.666 4.556 -0.003 0.000 0.338 22 H C -1.951 173.403 175.328 0.043 0.000 1.047 22 H CA -1.382 54.625 56.048 -0.067 0.000 1.435 22 H CB 1.118 30.826 29.762 -0.089 0.000 1.428 22 H HN 0.462 nan 8.280 nan 0.000 0.590 23 P HA -0.084 nan 4.420 nan 0.000 0.217 23 P C 0.731 178.175 177.300 0.240 0.000 1.151 23 P CA 1.209 64.415 63.100 0.178 0.000 0.828 23 P CB 0.464 32.216 31.700 0.086 0.000 0.788 24 Q N -2.148 117.918 119.800 0.443 0.000 2.356 24 Q HA 0.151 4.489 4.340 -0.002 0.000 0.205 24 Q C 0.068 176.090 176.000 0.037 0.000 0.901 24 Q CA 0.339 56.259 55.803 0.196 0.000 0.938 24 Q CB 0.025 28.861 28.738 0.163 0.000 1.081 24 Q HN 0.067 nan 8.270 nan 0.000 0.517 25 N N -0.330 118.380 118.700 0.018 0.000 2.571 25 N HA 0.157 4.896 4.740 -0.002 0.000 0.286 25 N C -0.942 174.553 175.510 -0.025 0.000 1.138 25 N CA -0.070 52.920 53.050 -0.099 0.000 0.859 25 N CB 0.548 38.860 38.487 -0.291 0.000 1.414 25 N HN -0.019 nan 8.380 nan 0.000 0.529 26 N N 0.259 118.956 118.700 -0.006 0.000 2.573 26 N HA -0.061 4.678 4.740 -0.002 0.000 0.187 26 N C 0.645 176.144 175.510 -0.019 0.000 1.107 26 N CA 0.604 53.654 53.050 0.001 0.000 0.918 26 N CB 0.323 38.813 38.487 0.005 0.000 0.966 26 N HN 0.392 nan 8.380 nan 0.000 0.448 27 S N 0.269 115.946 115.700 -0.039 0.000 2.470 27 S HA 0.138 4.607 4.470 -0.002 0.000 0.225 27 S C 0.718 175.286 174.600 -0.053 0.000 1.006 27 S CA 0.370 58.543 58.200 -0.045 0.000 0.934 27 S CB 0.357 63.526 63.200 -0.052 0.000 0.778 27 S HN 0.206 nan 8.310 nan 0.000 0.517 28 I N 1.295 121.828 120.570 -0.061 0.000 2.392 28 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 28 I C -0.713 175.365 176.117 -0.064 0.000 0.985 28 I CA -0.611 60.653 61.300 -0.060 0.000 1.221 28 I CB 1.402 39.351 38.000 -0.084 0.000 1.366 28 I HN 0.049 nan 8.210 nan 0.000 0.467 29 c N 5.094 123.628 118.600 -0.111 0.000 2.379 29 c HA 0.579 5.148 4.570 -0.002 0.000 0.323 29 c C 0.060 173.993 174.090 -0.262 0.000 1.262 29 c CA -0.606 55.601 56.329 -0.204 0.000 1.581 29 c CB 0.660 43.085 42.510 -0.140 0.000 2.221 29 c HN 0.801 nan 8.230 nan 0.000 0.497 30 c N 1.954 120.237 118.600 -0.528 0.000 2.454 30 c HA 0.645 5.214 4.570 -0.002 0.000 0.336 30 c C 0.636 174.527 174.090 -0.331 0.000 1.189 30 c CA -0.326 55.730 56.329 -0.454 0.000 1.877 30 c CB 1.419 43.571 42.510 -0.597 0.000 2.348 30 c HN 0.897 nan 8.230 nan 0.000 0.508 31 T N 2.837 117.336 114.554 -0.091 0.000 2.901 31 T HA 0.123 4.472 4.350 -0.002 0.000 0.301 31 T C 0.330 175.107 174.700 0.128 0.000 1.012 31 T CA 0.179 62.282 62.100 0.004 0.000 1.135 31 T CB 0.205 69.080 68.868 0.012 0.000 0.936 31 T HN 0.519 nan 8.240 nan 0.000 0.539 32 K N 1.226 121.697 120.400 0.118 0.000 2.230 32 K HA 0.215 4.534 4.320 -0.002 0.000 0.253 32 K C 0.069 176.632 176.600 -0.062 0.000 1.008 32 K CA -0.564 55.783 56.287 0.101 0.000 0.910 32 K CB 0.346 32.863 32.500 0.028 0.000 0.994 32 K HN 0.589 nan 8.250 nan 0.000 0.495 33 c N 1.840 120.405 118.600 -0.058 0.000 2.534 33 c HA 0.203 4.772 4.570 -0.002 0.000 0.385 33 c C 0.552 174.551 174.090 -0.153 0.000 1.264 33 c CA -0.750 55.535 56.329 -0.073 0.000 2.342 33 c CB -0.381 42.115 42.510 -0.023 0.000 2.564 33 c HN 0.611 nan 8.230 nan 0.000 0.603 34 H N 1.226 120.318 119.070 0.037 0.000 2.505 34 H HA 0.211 4.765 4.556 -0.003 0.000 0.355 34 H C 0.072 175.430 175.328 0.050 0.000 1.179 34 H CA -0.189 55.885 56.048 0.042 0.000 1.343 34 H CB 0.777 30.559 29.762 0.034 0.000 1.501 34 H HN 0.630 nan 8.280 nan 0.000 0.569 35 K N -0.092 120.417 120.400 0.183 0.000 2.489 35 K HA 0.179 4.498 4.320 -0.002 0.000 0.278 35 K C 0.753 177.442 176.600 0.148 0.000 1.000 35 K CA 0.466 56.842 56.287 0.148 0.000 1.012 35 K CB 0.306 32.893 32.500 0.145 0.000 0.903 35 K HN 0.854 nan 8.250 nan 0.000 0.485 36 G N 1.263 110.149 108.800 0.143 0.000 2.194 36 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.236 36 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.236 36 G C 0.072 175.047 174.900 0.125 0.000 0.987 36 G CA 0.253 45.434 45.100 0.135 0.000 0.635 36 G HN 1.157 nan 8.290 nan 0.000 0.520 37 T N -1.578 113.047 114.554 0.118 0.000 2.906 37 T HA 0.773 5.122 4.350 -0.002 0.000 0.295 37 T C -0.503 174.269 174.700 0.121 0.000 1.075 37 T CA -0.206 61.950 62.100 0.094 0.000 1.005 37 T CB 2.625 71.512 68.868 0.032 0.000 1.136 37 T HN 1.530 nan 8.240 nan 0.000 0.498 38 Y N 0.614 120.921 120.300 0.011 0.000 2.633 38 Y HA 0.816 5.365 4.550 -0.001 0.000 0.339 38 Y C -0.980 174.926 175.900 0.010 0.000 1.045 38 Y CA -2.182 55.911 58.100 -0.013 0.000 1.098 38 Y CB 0.846 39.289 38.460 -0.028 0.000 1.296 38 Y HN 0.678 nan 8.280 nan 0.000 0.494 39 L N 3.188 124.411 121.223 0.000 0.000 2.325 39 L HA 0.191 4.530 4.340 -0.002 0.000 0.284 39 L C -0.051 176.797 176.870 -0.036 0.000 1.089 39 L CA 0.150 54.952 54.840 -0.062 0.000 0.836 39 L CB -0.271 41.762 42.059 -0.042 0.000 1.184 39 L HN 0.878 nan 8.230 nan 0.000 0.444 40 Y N 4.584 124.707 120.300 -0.295 0.000 2.389 40 Y HA 0.297 4.846 4.550 -0.003 0.000 0.292 40 Y C 0.397 176.261 175.900 -0.060 0.000 1.117 40 Y CA 0.329 58.325 58.100 -0.174 0.000 1.195 40 Y CB 0.553 38.856 38.460 -0.262 0.000 1.076 40 Y HN 0.664 nan 8.280 nan 0.000 0.548 41 N N 0.972 119.712 118.700 0.065 0.000 2.406 41 N HA 0.093 4.832 4.740 -0.002 0.000 0.283 41 N C -1.961 173.578 175.510 0.049 0.000 1.074 41 N CA -0.504 52.557 53.050 0.017 0.000 0.916 41 N CB 1.598 40.147 38.487 0.102 0.000 1.639 41 N HN 0.159 nan 8.380 nan 0.000 0.485 42 D N 0.355 120.765 120.400 0.017 0.000 2.354 42 D HA 0.036 4.675 4.640 -0.002 0.000 0.238 42 D C 0.731 177.071 176.300 0.066 0.000 1.250 42 D CA 0.308 54.321 54.000 0.022 0.000 0.911 42 D CB 0.976 41.617 40.800 -0.265 0.000 1.163 42 D HN 0.587 nan 8.370 nan 0.000 0.456 43 c N -0.193 118.449 118.600 0.070 0.000 2.637 43 c HA 0.201 4.770 4.570 -0.002 0.000 0.418 43 c C -1.235 172.945 174.090 0.149 0.000 1.319 43 c CA -1.303 55.077 56.329 0.085 0.000 1.949 43 c CB 0.494 43.026 42.510 0.037 0.000 2.639 43 c HN 0.399 nan 8.230 nan 0.000 0.594 44 P HA 0.163 nan 4.420 nan 0.000 0.216 44 P C 0.811 178.131 177.300 0.035 0.000 1.150 44 P CA 2.103 65.250 63.100 0.078 0.000 0.837 44 P CB 0.042 31.770 31.700 0.047 0.000 0.786 45 G N -2.382 106.432 108.800 0.024 0.000 2.606 45 G HA2 0.442 4.401 3.960 -0.002 0.000 0.300 45 G HA3 0.442 4.401 3.960 -0.002 0.000 0.300 45 G C -3.282 171.611 174.900 -0.011 0.000 1.360 45 G CA -1.042 44.050 45.100 -0.014 0.000 0.783 45 G HN -0.300 nan 8.290 nan 0.000 0.484 46 P HA 0.321 nan 4.420 nan 0.000 0.271 46 P C 0.919 178.208 177.300 -0.018 0.000 1.218 46 P CA 1.423 64.505 63.100 -0.029 0.000 0.780 46 P CB 1.338 33.017 31.700 -0.035 0.000 0.901 47 G N 1.039 109.829 108.800 -0.017 0.000 2.205 47 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.261 47 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.261 47 G C 0.078 174.977 174.900 -0.001 0.000 0.980 47 G CA -0.141 44.954 45.100 -0.009 0.000 0.632 47 G HN 0.601 nan 8.290 nan 0.000 0.533 48 Q N 0.877 120.678 119.800 0.002 0.000 2.230 48 Q HA 0.498 4.837 4.340 -0.002 0.000 0.253 48 Q C -0.203 175.806 176.000 0.016 0.000 0.919 48 Q CA -0.688 55.121 55.803 0.011 0.000 0.908 48 Q CB 1.571 30.320 28.738 0.017 0.000 1.245 48 Q HN 0.421 nan 8.270 nan 0.000 0.437 49 D N 0.725 121.138 120.400 0.022 0.000 2.423 49 D HA 0.018 4.657 4.640 -0.002 0.000 0.238 49 D C -0.576 175.747 176.300 0.039 0.000 1.142 49 D CA 0.479 54.497 54.000 0.029 0.000 0.884 49 D CB 0.800 41.616 40.800 0.027 0.000 1.199 49 D HN 0.241 nan 8.370 nan 0.000 0.438 50 T N 2.498 117.081 114.554 0.049 0.000 2.889 50 T HA 0.155 4.504 4.350 -0.002 0.000 0.291 50 T C -0.373 174.360 174.700 0.055 0.000 0.995 50 T CA -0.556 61.586 62.100 0.070 0.000 1.092 50 T CB 0.927 69.864 68.868 0.116 0.000 0.954 50 T HN 0.295 nan 8.240 nan 0.000 0.506 51 D N 2.118 122.554 120.400 0.061 0.000 2.411 51 D HA 0.263 4.902 4.640 -0.002 0.000 0.225 51 D C -0.782 175.516 176.300 -0.003 0.000 1.156 51 D CA -0.461 53.564 54.000 0.042 0.000 0.874 51 D CB -0.177 40.690 40.800 0.112 0.000 1.034 51 D HN 0.415 nan 8.370 nan 0.000 0.502 52 c N 4.813 123.377 118.600 -0.059 0.000 2.417 52 c HA 0.630 5.198 4.570 -0.002 0.000 0.324 52 c C 0.272 174.231 174.090 -0.217 0.000 1.240 52 c CA -0.979 55.261 56.329 -0.149 0.000 1.632 52 c CB 1.004 43.478 42.510 -0.060 0.000 2.241 52 c HN 0.474 nan 8.230 nan 0.000 0.499 53 R N 1.203 121.450 120.500 -0.422 0.000 2.740 53 R HA 0.452 4.790 4.340 -0.002 0.000 0.282 53 R C -0.415 175.804 176.300 -0.135 0.000 0.969 53 R CA -0.624 55.291 56.100 -0.309 0.000 0.918 53 R CB 1.836 31.909 30.300 -0.378 0.000 1.175 53 R HN 0.831 nan 8.270 nan 0.000 0.464 54 E N 1.409 121.602 120.200 -0.011 0.000 2.442 54 E HA -0.022 4.326 4.350 -0.002 0.000 0.262 54 E C -0.506 176.200 176.600 0.176 0.000 1.004 54 E CA -0.224 56.222 56.400 0.075 0.000 0.928 54 E CB 0.632 30.362 29.700 0.050 0.000 0.937 54 E HN 0.438 nan 8.360 nan 0.000 0.446 55 c N 4.152 122.863 118.600 0.185 0.000 2.676 55 c HA 0.091 4.660 4.570 -0.002 0.000 0.416 55 c C 0.592 174.751 174.090 0.114 0.000 1.299 55 c CA -0.409 56.023 56.329 0.172 0.000 2.048 55 c CB 0.092 42.677 42.510 0.125 0.000 2.713 55 c HN 0.781 nan 8.230 nan 0.000 0.624 56 E N 1.303 121.551 120.200 0.081 0.000 2.392 56 E HA 0.173 4.522 4.350 -0.002 0.000 0.259 56 E C 0.239 176.872 176.600 0.056 0.000 1.108 56 E CA 0.293 56.728 56.400 0.058 0.000 0.916 56 E CB 0.649 30.369 29.700 0.033 0.000 0.989 56 E HN 0.678 nan 8.360 nan 0.000 0.432 57 S N 1.778 117.508 115.700 0.049 0.000 2.563 57 S HA 0.308 4.777 4.470 -0.002 0.000 0.294 57 S C 0.894 175.524 174.600 0.051 0.000 1.279 57 S CA 1.127 59.357 58.200 0.050 0.000 1.069 57 S CB -0.425 62.797 63.200 0.037 0.000 0.828 57 S HN 0.851 nan 8.310 nan 0.000 0.497 58 G N 3.121 111.961 108.800 0.067 0.000 2.157 58 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.239 58 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.239 58 G C 0.065 175.027 174.900 0.102 0.000 0.982 58 G CA 0.139 45.282 45.100 0.072 0.000 0.650 58 G HN 0.932 nan 8.290 nan 0.000 0.527 59 S N -0.982 114.791 115.700 0.121 0.000 2.618 59 S HA 0.934 5.403 4.470 -0.002 0.000 0.277 59 S C -0.736 173.986 174.600 0.202 0.000 1.138 59 S CA -0.090 58.179 58.200 0.115 0.000 0.844 59 S CB 2.293 65.494 63.200 0.001 0.000 1.127 59 S HN 1.527 nan 8.310 nan 0.000 0.474 60 F N -1.012 118.956 119.950 0.030 0.000 2.741 60 F HA 0.817 5.342 4.527 -0.002 0.000 0.313 60 F C -1.131 174.698 175.800 0.050 0.000 1.153 60 F CA -0.843 57.183 58.000 0.044 0.000 0.931 60 F CB 1.114 40.135 39.000 0.036 0.000 1.335 60 F HN 0.520 nan 8.300 nan 0.000 0.460 61 T N -1.156 113.386 114.554 -0.020 0.000 3.011 61 T HA 0.696 5.045 4.350 -0.002 0.000 0.303 61 T C -0.230 174.624 174.700 0.256 0.000 0.997 61 T CA -0.110 61.952 62.100 -0.063 0.000 1.007 61 T CB 1.296 70.159 68.868 -0.009 0.000 1.017 61 T HN 1.364 nan 8.240 nan 0.000 0.443 62 A N 2.397 125.433 122.820 0.359 0.000 2.307 62 A HA 0.650 4.969 4.320 -0.002 0.000 0.218 62 A C 1.006 178.695 177.584 0.174 0.000 1.228 62 A CA 0.266 52.496 52.037 0.320 0.000 0.857 62 A CB -0.505 18.705 19.000 0.351 0.000 0.897 62 A HN 1.487 nan 8.150 nan 0.000 0.495 63 S N -0.798 114.981 115.700 0.132 0.000 2.643 63 S HA 0.413 4.882 4.470 -0.002 0.000 0.270 63 S C -0.713 173.929 174.600 0.069 0.000 1.166 63 S CA -0.565 57.692 58.200 0.095 0.000 0.815 63 S CB 0.337 63.586 63.200 0.081 0.000 1.139 63 S HN 0.470 nan 8.310 nan 0.000 0.472 64 E N 0.819 121.049 120.200 0.050 0.000 2.442 64 E HA 0.368 4.716 4.350 -0.002 0.000 0.262 64 E C -0.085 176.526 176.600 0.018 0.000 1.004 64 E CA -0.019 56.383 56.400 0.004 0.000 0.928 64 E CB -0.287 29.402 29.700 -0.018 0.000 0.937 64 E HN 0.762 nan 8.360 nan 0.000 0.446 65 N N 0.441 119.145 118.700 0.006 0.000 3.106 65 N HA 0.257 4.996 4.740 -0.002 0.000 0.253 65 N C -1.222 174.298 175.510 0.017 0.000 1.506 65 N CA -0.817 52.243 53.050 0.018 0.000 0.876 65 N CB 0.833 39.306 38.487 -0.025 0.000 1.452 65 N HN 0.707 nan 8.380 nan 0.000 0.542 66 H N -1.902 117.030 119.070 -0.229 0.000 2.907 66 H HA 0.467 5.023 4.556 -0.001 0.000 0.233 66 H C -1.165 174.014 175.328 -0.248 0.000 1.285 66 H CA -0.737 55.069 56.048 -0.404 0.000 0.981 66 H CB -0.023 29.143 29.762 -0.994 0.000 2.255 66 H HN 0.255 nan 8.280 nan 0.000 0.601 67 L N 1.939 123.044 121.223 -0.197 0.000 2.367 67 L HA 0.292 4.631 4.340 -0.002 0.000 0.275 67 L C 1.115 177.985 176.870 0.001 0.000 1.129 67 L CA 0.229 54.989 54.840 -0.133 0.000 0.839 67 L CB 0.793 42.798 42.059 -0.089 0.000 1.133 67 L HN 0.483 nan 8.230 nan 0.000 0.453 68 R N 3.229 123.732 120.500 0.006 0.000 2.325 68 R HA 0.161 4.500 4.340 -0.002 0.000 0.214 68 R C -0.455 175.738 176.300 -0.178 0.000 0.961 68 R CA 0.140 56.248 56.100 0.014 0.000 1.086 68 R CB -0.138 30.126 30.300 -0.061 0.000 1.037 68 R HN 0.564 nan 8.270 nan 0.000 0.493 69 H N -2.101 116.912 119.070 -0.096 0.000 3.037 69 H HA 0.217 4.772 4.556 -0.002 0.000 0.355 69 H C -0.754 174.416 175.328 -0.263 0.000 1.263 69 H CA -0.963 54.898 56.048 -0.313 0.000 1.129 69 H CB 1.662 31.287 29.762 -0.230 0.000 1.861 69 H HN -0.021 nan 8.280 nan 0.000 0.546 70 c N 1.793 120.266 118.600 -0.211 0.000 2.362 70 c HA 0.480 5.049 4.570 -0.002 0.000 0.363 70 c C 0.531 174.479 174.090 -0.237 0.000 1.220 70 c CA -0.678 55.536 56.329 -0.193 0.000 2.379 70 c CB 0.391 42.812 42.510 -0.148 0.000 2.351 70 c HN 0.391 nan 8.230 nan 0.000 0.582 71 L N 2.208 123.175 121.223 -0.425 0.000 2.325 71 L HA 0.391 4.730 4.340 -0.002 0.000 0.279 71 L C 0.595 177.319 176.870 -0.242 0.000 1.054 71 L CA 0.031 54.629 54.840 -0.404 0.000 0.804 71 L CB 1.093 42.767 42.059 -0.642 0.000 1.200 71 L HN 0.819 nan 8.230 nan 0.000 0.436 72 S N 0.306 115.971 115.700 -0.059 0.000 2.549 72 S HA 0.165 4.633 4.470 -0.002 0.000 0.283 72 S C 0.083 174.820 174.600 0.229 0.000 1.320 72 S CA -1.010 57.225 58.200 0.059 0.000 1.058 72 S CB 0.539 63.753 63.200 0.025 0.000 0.882 72 S HN 0.576 nan 8.310 nan 0.000 0.498 73 c N 4.007 122.760 118.600 0.255 0.000 2.611 73 c HA 0.242 4.811 4.570 -0.002 0.000 0.416 73 c C 1.375 175.539 174.090 0.123 0.000 1.366 73 c CA -0.338 56.133 56.329 0.237 0.000 1.761 73 c CB -0.874 41.714 42.510 0.131 0.000 2.619 73 c HN 0.947 nan 8.230 nan 0.000 0.606 74 S N 3.080 118.824 115.700 0.074 0.000 2.592 74 S HA 0.254 4.722 4.470 -0.002 0.000 0.271 74 S C 0.024 174.623 174.600 -0.002 0.000 1.326 74 S CA -0.394 57.824 58.200 0.031 0.000 1.024 74 S CB 0.488 63.694 63.200 0.009 0.000 0.921 74 S HN 0.562 nan 8.310 nan 0.000 0.527 75 K N 1.258 121.651 120.400 -0.011 0.000 2.185 75 K HA 0.361 4.680 4.320 -0.002 0.000 0.269 75 K C -0.514 176.057 176.600 -0.048 0.000 0.987 75 K CA -0.505 55.767 56.287 -0.025 0.000 0.865 75 K CB 1.217 33.702 32.500 -0.024 0.000 1.090 75 K HN 0.624 nan 8.250 nan 0.000 0.450 76 c N 2.290 120.858 118.600 -0.054 0.000 2.657 76 c HA 0.123 4.692 4.570 -0.002 0.000 0.420 76 c C 0.970 174.994 174.090 -0.110 0.000 1.323 76 c CA -0.459 55.818 56.329 -0.086 0.000 1.894 76 c CB -0.674 41.799 42.510 -0.063 0.000 2.681 76 c HN 0.510 nan 8.230 nan 0.000 0.613 77 R N 2.252 122.650 120.500 -0.171 0.000 2.459 77 R HA 0.071 4.410 4.340 -0.002 0.000 0.301 77 R C 1.323 177.538 176.300 -0.142 0.000 1.286 77 R CA 0.269 56.272 56.100 -0.161 0.000 1.046 77 R CB -0.265 29.909 30.300 -0.211 0.000 1.071 77 R HN 0.632 nan 8.270 nan 0.000 0.512 78 K N 1.594 121.935 120.400 -0.100 0.000 2.097 78 K HA -0.197 4.121 4.320 -0.002 0.000 0.206 78 K C 0.859 177.405 176.600 -0.089 0.000 1.049 78 K CA 1.536 57.772 56.287 -0.084 0.000 0.933 78 K CB 0.285 32.748 32.500 -0.061 0.000 0.717 78 K HN 0.410 nan 8.250 nan 0.000 0.442 79 E N 0.138 120.286 120.200 -0.088 0.000 2.209 79 E HA -0.124 4.225 4.350 -0.002 0.000 0.196 79 E C 1.378 177.917 176.600 -0.102 0.000 0.993 79 E CA 1.000 57.350 56.400 -0.082 0.000 0.819 79 E CB 0.049 29.704 29.700 -0.074 0.000 0.745 79 E HN 0.201 nan 8.360 nan 0.000 0.477 80 M N -0.956 118.564 119.600 -0.133 0.000 2.431 80 M HA 0.265 4.744 4.480 -0.002 0.000 0.237 80 M C 1.017 177.191 176.300 -0.211 0.000 1.130 80 M CA 0.718 55.915 55.300 -0.172 0.000 1.002 80 M CB 0.237 32.720 32.600 -0.196 0.000 1.524 80 M HN 0.294 nan 8.290 nan 0.000 0.482 81 G N 1.201 109.905 108.800 -0.161 0.000 2.162 81 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.260 81 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.260 81 G C 0.137 174.976 174.900 -0.102 0.000 0.976 81 G CA 0.100 45.119 45.100 -0.135 0.000 0.655 81 G HN 0.518 nan 8.290 nan 0.000 0.533 82 Q N -0.151 119.575 119.800 -0.123 0.000 2.392 82 Q HA 0.473 4.812 4.340 -0.002 0.000 0.262 82 Q C 0.540 176.516 176.000 -0.041 0.000 1.003 82 Q CA 0.490 56.245 55.803 -0.081 0.000 0.888 82 Q CB 1.831 30.444 28.738 -0.209 0.000 1.260 82 Q HN 0.945 nan 8.270 nan 0.000 0.435 83 V N -1.324 118.595 119.914 0.008 0.000 2.914 83 V HA 0.431 4.550 4.120 -0.002 0.000 0.314 83 V C -0.600 175.506 176.094 0.021 0.000 1.084 83 V CA -1.141 61.161 62.300 0.004 0.000 0.963 83 V CB 1.920 33.747 31.823 0.006 0.000 1.025 83 V HN 0.827 nan 8.190 nan 0.000 0.432 84 E N 2.496 122.700 120.200 0.007 0.000 2.217 84 E HA 0.295 4.644 4.350 -0.002 0.000 0.279 84 E C 0.761 177.370 176.600 0.015 0.000 1.068 84 E CA -0.032 56.374 56.400 0.010 0.000 0.882 84 E CB 0.959 30.657 29.700 -0.003 0.000 1.039 84 E HN 0.847 nan 8.360 nan 0.000 0.418 85 I N 0.797 121.381 120.570 0.024 0.000 3.956 85 I HA 0.309 4.477 4.170 -0.002 0.000 0.333 85 I C 0.234 176.356 176.117 0.008 0.000 1.302 85 I CA -0.306 61.004 61.300 0.017 0.000 1.122 85 I CB 0.700 38.714 38.000 0.023 0.000 1.013 85 I HN 0.155 nan 8.210 nan 0.000 0.405 86 S N 0.316 116.018 115.700 0.003 0.000 2.582 86 S HA 0.369 4.838 4.470 -0.002 0.000 0.287 86 S C -0.423 174.167 174.600 -0.017 0.000 1.146 86 S CA -0.437 57.759 58.200 -0.007 0.000 0.941 86 S CB 1.584 64.779 63.200 -0.009 0.000 1.115 86 S HN 0.319 nan 8.310 nan 0.000 0.458 87 S N 2.166 117.857 115.700 -0.015 0.000 2.585 87 S HA 0.247 4.715 4.470 -0.002 0.000 0.273 87 S C 0.483 175.065 174.600 -0.030 0.000 1.339 87 S CA -0.398 57.791 58.200 -0.017 0.000 1.028 87 S CB 0.690 63.886 63.200 -0.006 0.000 0.906 87 S HN 0.849 nan 8.310 nan 0.000 0.528 88 c N 4.054 122.632 118.600 -0.036 0.000 2.648 88 c HA 0.490 5.059 4.570 -0.002 0.000 0.419 88 c C 1.090 175.179 174.090 -0.002 0.000 1.352 88 c CA -0.063 56.234 56.329 -0.053 0.000 1.816 88 c CB -1.397 41.094 42.510 -0.032 0.000 2.598 88 c HN 0.963 nan 8.230 nan 0.000 0.598 89 T N 2.174 116.731 114.554 0.006 0.000 2.910 89 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 89 T C 1.116 175.885 174.700 0.115 0.000 1.050 89 T CA -0.076 62.053 62.100 0.049 0.000 1.011 89 T CB 1.003 69.891 68.868 0.034 0.000 1.195 89 T HN 1.174 nan 8.240 nan 0.000 0.540 90 V N -0.806 119.181 119.914 0.122 0.000 2.568 90 V HA -0.043 4.075 4.120 -0.002 0.000 0.253 90 V C 1.361 177.585 176.094 0.217 0.000 1.072 90 V CA 1.966 64.366 62.300 0.167 0.000 1.084 90 V CB -1.258 30.637 31.823 0.120 0.000 0.676 90 V HN 0.952 nan 8.190 nan 0.000 0.469 91 D N -0.648 119.854 120.400 0.169 0.000 2.395 91 D HA 0.207 4.845 4.640 -0.002 0.000 0.213 91 D C 0.774 177.168 176.300 0.157 0.000 1.110 91 D CA -0.075 54.032 54.000 0.179 0.000 0.835 91 D CB 0.132 41.004 40.800 0.120 0.000 0.965 91 D HN 0.577 nan 8.370 nan 0.000 0.505 92 R N 0.344 120.892 120.500 0.080 0.000 2.522 92 R HA 0.204 4.543 4.340 -0.002 0.000 0.273 92 R C -1.618 174.459 176.300 -0.372 0.000 1.133 92 R CA -0.574 55.469 56.100 -0.095 0.000 0.969 92 R CB 1.610 31.880 30.300 -0.050 0.000 1.235 92 R HN -0.154 nan 8.270 nan 0.000 0.433 93 D N 1.174 121.086 120.400 -0.813 0.000 2.371 93 D HA 0.075 4.714 4.640 -0.002 0.000 0.242 93 D C -0.371 175.688 176.300 -0.402 0.000 1.218 93 D CA 0.443 53.830 54.000 -1.022 0.000 0.945 93 D CB 1.066 41.113 40.800 -1.257 0.000 1.137 93 D HN 0.395 nan 8.370 nan 0.000 0.464 94 T N 0.800 115.188 114.554 -0.278 0.000 2.933 94 T HA 0.201 4.550 4.350 -0.002 0.000 0.306 94 T C -0.163 174.486 174.700 -0.085 0.000 1.045 94 T CA -0.224 61.800 62.100 -0.127 0.000 1.143 94 T CB 0.293 69.113 68.868 -0.079 0.000 1.003 94 T HN 0.100 nan 8.240 nan 0.000 0.540 95 V N 3.791 123.681 119.914 -0.040 0.000 2.370 95 V HA 0.330 4.449 4.120 -0.002 0.000 0.283 95 V C 0.312 176.434 176.094 0.046 0.000 1.023 95 V CA -0.890 61.415 62.300 0.008 0.000 0.857 95 V CB 0.930 32.754 31.823 0.002 0.000 0.985 95 V HN 1.063 nan 8.190 nan 0.000 0.443 96 c N 3.582 122.251 118.600 0.115 0.000 2.470 96 c HA 1.038 5.607 4.570 -0.002 0.000 0.341 96 c C 1.008 175.285 174.090 0.311 0.000 1.190 96 c CA -0.076 56.352 56.329 0.165 0.000 1.904 96 c CB 1.104 43.681 42.510 0.112 0.000 2.354 96 c HN 1.124 nan 8.230 nan 0.000 0.509 97 G N -0.350 108.609 108.800 0.264 0.000 2.846 97 G HA2 0.656 4.614 3.960 -0.002 0.000 0.299 97 G HA3 0.656 4.614 3.960 -0.002 0.000 0.299 97 G C -1.580 173.434 174.900 0.190 0.000 1.242 97 G CA -0.229 44.988 45.100 0.195 0.000 0.800 97 G HN 0.788 nan 8.290 nan 0.000 0.538 98 c N -0.285 118.361 118.600 0.077 0.000 2.667 98 c HA 0.738 5.307 4.570 -0.002 0.000 0.323 98 c C 0.630 174.732 174.090 0.022 0.000 1.214 98 c CA -0.813 55.544 56.329 0.047 0.000 1.721 98 c CB 1.459 43.979 42.510 0.016 0.000 2.275 98 c HN 0.746 nan 8.230 nan 0.000 0.491 99 R N 0.946 121.452 120.500 0.010 0.000 2.774 99 R HA 0.174 4.512 4.340 -0.002 0.000 0.269 99 R C 0.236 176.545 176.300 0.015 0.000 1.068 99 R CA -0.225 55.881 56.100 0.009 0.000 1.180 99 R CB 0.426 30.727 30.300 0.002 0.000 1.077 99 R HN 0.621 nan 8.270 nan 0.000 0.513 100 K N 1.876 122.285 120.400 0.016 0.000 2.489 100 K HA -0.177 4.141 4.320 -0.002 0.000 0.278 100 K C -0.356 176.261 176.600 0.029 0.000 1.000 100 K CA 0.385 56.685 56.287 0.021 0.000 1.012 100 K CB 0.236 32.745 32.500 0.016 0.000 0.903 100 K HN 0.597 nan 8.250 nan 0.000 0.485 101 N N 2.093 120.818 118.700 0.042 0.000 2.882 101 N HA -0.165 4.573 4.740 -0.002 0.000 0.249 101 N C -1.343 174.217 175.510 0.083 0.000 1.079 101 N CA 0.909 53.994 53.050 0.058 0.000 0.800 101 N CB -0.986 37.526 38.487 0.042 0.000 1.124 101 N HN 0.702 nan 8.380 nan 0.000 0.557 102 Q N -0.163 119.686 119.800 0.082 0.000 2.331 102 Q HA 0.493 4.831 4.340 -0.002 0.000 0.272 102 Q C -0.865 175.195 176.000 0.101 0.000 1.062 102 Q CA -0.914 54.932 55.803 0.072 0.000 0.806 102 Q CB 1.929 30.664 28.738 -0.006 0.000 1.312 102 Q HN 0.329 nan 8.270 nan 0.000 0.431 103 Y N -1.079 119.256 120.300 0.058 0.000 2.567 103 Y HA 0.705 5.254 4.550 -0.002 0.000 0.333 103 Y C -0.681 175.251 175.900 0.053 0.000 1.106 103 Y CA -1.362 56.762 58.100 0.039 0.000 1.157 103 Y CB 1.029 39.515 38.460 0.044 0.000 1.277 103 Y HN 0.380 nan 8.280 nan 0.000 0.490 104 R N 1.219 121.732 120.500 0.022 0.000 2.349 104 R HA 0.263 4.602 4.340 -0.002 0.000 0.299 104 R C -1.475 174.840 176.300 0.024 0.000 1.027 104 R CA -0.777 55.241 56.100 -0.136 0.000 0.958 104 R CB 0.553 30.603 30.300 -0.418 0.000 1.047 104 R HN 0.835 nan 8.270 nan 0.000 0.468 105 H N 2.298 121.263 119.070 -0.175 0.000 2.708 105 H HA 0.222 4.777 4.556 -0.002 0.000 0.320 105 H C -1.294 173.834 175.328 -0.334 0.000 0.991 105 H CA -0.642 55.335 56.048 -0.119 0.000 1.243 105 H CB 0.381 30.079 29.762 -0.107 0.000 1.446 105 H HN 0.459 nan 8.280 nan 0.000 0.502 106 Y N 4.442 124.430 120.300 -0.520 0.000 2.393 106 Y HA 0.025 4.573 4.550 -0.002 0.000 0.338 106 Y C 0.341 176.069 175.900 -0.287 0.000 1.029 106 Y CA 0.070 58.017 58.100 -0.254 0.000 1.239 106 Y CB 0.503 38.903 38.460 -0.100 0.000 1.170 106 Y HN 0.797 nan 8.280 nan 0.000 0.515 107 W N 1.131 122.512 121.300 0.135 0.000 2.523 107 W HA 0.024 4.682 4.660 -0.002 0.000 0.278 107 W C 0.469 177.066 176.519 0.130 0.000 1.236 107 W CA 0.736 58.169 57.345 0.148 0.000 1.306 107 W CB 0.304 29.848 29.460 0.140 0.000 1.101 107 W HN 0.501 nan 8.180 nan 0.000 0.577 108 S N -1.889 114.047 115.700 0.392 0.000 2.643 108 S HA 0.235 4.703 4.470 -0.002 0.000 0.270 108 S C 0.307 175.074 174.600 0.279 0.000 1.166 108 S CA -0.616 57.745 58.200 0.268 0.000 0.815 108 S CB 1.721 65.048 63.200 0.212 0.000 1.139 108 S HN -0.067 nan 8.310 nan 0.000 0.472 109 E N 1.137 121.441 120.200 0.174 0.000 2.164 109 E HA -0.215 4.134 4.350 -0.002 0.000 0.206 109 E C 1.239 177.965 176.600 0.210 0.000 1.032 109 E CA 2.496 58.971 56.400 0.125 0.000 0.832 109 E CB -0.157 29.590 29.700 0.078 0.000 0.742 109 E HN 0.606 nan 8.360 nan 0.000 0.460 110 N N -1.236 117.614 118.700 0.251 0.000 2.332 110 N HA 0.036 4.774 4.740 -0.002 0.000 0.190 110 N C -0.343 175.358 175.510 0.319 0.000 1.117 110 N CA -0.190 53.036 53.050 0.294 0.000 0.883 110 N CB 0.558 39.150 38.487 0.174 0.000 1.089 110 N HN 0.104 nan 8.380 nan 0.000 0.480 111 L N 2.514 123.893 121.223 0.260 0.000 2.315 111 L HA 0.315 4.654 4.340 -0.002 0.000 0.283 111 L C -0.831 176.144 176.870 0.175 0.000 1.089 111 L CA -0.369 54.567 54.840 0.160 0.000 0.833 111 L CB -0.289 41.876 42.059 0.177 0.000 1.170 111 L HN -0.050 nan 8.230 nan 0.000 0.442 112 F N 2.642 122.495 119.950 -0.161 0.000 2.588 112 F HA 0.721 5.247 4.527 -0.002 0.000 0.314 112 F C -0.707 174.930 175.800 -0.271 0.000 1.069 112 F CA -0.889 56.804 58.000 -0.512 0.000 0.931 112 F CB 1.286 39.489 39.000 -1.327 0.000 1.260 112 F HN 0.599 nan 8.300 nan 0.000 0.465 113 Q N 1.829 121.565 119.800 -0.107 0.000 2.365 113 Q HA 0.598 4.937 4.340 -0.002 0.000 0.269 113 Q C -1.703 174.095 176.000 -0.337 0.000 1.061 113 Q CA -0.806 54.871 55.803 -0.210 0.000 0.816 113 Q CB 2.175 30.831 28.738 -0.136 0.000 1.325 113 Q HN 1.024 nan 8.270 nan 0.000 0.446 114 c N 3.575 121.932 118.600 -0.406 0.000 2.369 114 c HA 0.595 5.164 4.570 -0.002 0.000 0.358 114 c C -0.774 172.911 174.090 -0.676 0.000 1.274 114 c CA -0.429 55.665 56.329 -0.391 0.000 1.935 114 c CB -1.002 41.397 42.510 -0.184 0.000 2.431 114 c HN 0.627 nan 8.230 nan 0.000 0.545 115 F N 2.101 121.781 119.950 -0.451 0.000 2.551 115 F HA 0.373 4.899 4.527 -0.002 0.000 0.316 115 F C 0.534 176.206 175.800 -0.214 0.000 1.089 115 F CA -0.752 57.019 58.000 -0.381 0.000 0.915 115 F CB 0.861 39.540 39.000 -0.534 0.000 1.186 115 F HN 0.490 nan 8.300 nan 0.000 0.456 116 N N 0.760 119.560 118.700 0.165 0.000 2.353 116 N HA -0.032 4.706 4.740 -0.002 0.000 0.248 116 N C -0.729 174.932 175.510 0.252 0.000 1.240 116 N CA 0.184 53.324 53.050 0.151 0.000 0.862 116 N CB 0.495 39.053 38.487 0.119 0.000 1.086 116 N HN 0.491 nan 8.380 nan 0.000 0.453 117 c N 1.973 120.703 118.600 0.217 0.000 2.576 117 c HA 0.150 4.719 4.570 -0.002 0.000 0.401 117 c C 0.943 175.097 174.090 0.107 0.000 1.314 117 c CA -0.594 55.860 56.329 0.209 0.000 1.855 117 c CB -0.755 41.837 42.510 0.137 0.000 2.537 117 c HN 0.538 nan 8.230 nan 0.000 0.578 118 S N 3.703 119.446 115.700 0.072 0.000 2.560 118 S HA 0.253 4.721 4.470 -0.002 0.000 0.284 118 S C -0.094 174.505 174.600 -0.001 0.000 1.327 118 S CA -0.219 57.994 58.200 0.022 0.000 1.055 118 S CB 0.195 63.387 63.200 -0.015 0.000 0.868 118 S HN 0.493 nan 8.310 nan 0.000 0.506 119 L N 1.876 123.093 121.223 -0.009 0.000 2.307 119 L HA 0.351 4.689 4.340 -0.002 0.000 0.282 119 L C -0.366 176.477 176.870 -0.044 0.000 1.051 119 L CA -0.798 54.030 54.840 -0.021 0.000 0.804 119 L CB 0.951 42.999 42.059 -0.018 0.000 1.197 119 L HN 0.626 nan 8.230 nan 0.000 0.431 120 c N 4.744 123.311 118.600 -0.055 0.000 2.459 120 c HA 0.273 4.842 4.570 -0.002 0.000 0.358 120 c C 0.638 174.651 174.090 -0.129 0.000 1.162 120 c CA -0.638 55.638 56.329 -0.088 0.000 1.559 120 c CB -1.518 40.943 42.510 -0.081 0.000 2.132 120 c HN 0.477 nan 8.230 nan 0.000 0.536 121 L N 4.434 125.574 121.223 -0.137 0.000 2.281 121 L HA 0.248 4.587 4.340 -0.002 0.000 0.285 121 L C 0.877 177.579 176.870 -0.280 0.000 1.074 121 L CA 0.243 54.980 54.840 -0.172 0.000 0.817 121 L CB 0.238 42.221 42.059 -0.126 0.000 1.168 121 L HN 0.769 nan 8.230 nan 0.000 0.434 122 N N 0.815 119.292 118.700 -0.371 0.000 2.936 122 N HA -0.173 4.565 4.740 -0.002 0.000 0.236 122 N C 0.199 175.232 175.510 -0.794 0.000 0.930 122 N CA 1.221 53.921 53.050 -0.583 0.000 0.966 122 N CB -0.599 37.403 38.487 -0.807 0.000 1.090 122 N HN 0.868 nan 8.380 nan 0.000 0.592 123 G N -2.035 106.378 108.800 -0.645 0.000 3.212 123 G HA2 0.800 4.758 3.960 -0.002 0.000 0.188 123 G HA3 0.800 4.758 3.960 -0.002 0.000 0.188 123 G C -0.969 173.679 174.900 -0.420 0.000 1.254 123 G CA 0.190 44.940 45.100 -0.584 0.000 0.957 123 G HN 0.096 nan 8.290 nan 0.000 0.596 124 T N -0.222 114.265 114.554 -0.111 0.000 2.993 124 T HA 0.407 4.756 4.350 -0.002 0.000 0.312 124 T C -0.228 174.487 174.700 0.024 0.000 1.115 124 T CA -0.419 61.691 62.100 0.018 0.000 1.027 124 T CB 1.449 70.397 68.868 0.133 0.000 1.116 124 T HN 1.237 nan 8.240 nan 0.000 0.464 125 V N 1.491 121.419 119.914 0.024 0.000 2.356 125 V HA 0.120 4.238 4.120 -0.002 0.000 0.244 125 V C 1.489 177.639 176.094 0.092 0.000 1.120 125 V CA 0.287 62.608 62.300 0.036 0.000 1.181 125 V CB -1.254 30.578 31.823 0.015 0.000 1.244 125 V HN 1.077 nan 8.190 nan 0.000 0.487 126 H N 4.208 123.268 119.070 -0.016 0.000 2.290 126 H HA 0.113 4.667 4.556 -0.002 0.000 0.298 126 H C 0.551 175.869 175.328 -0.017 0.000 1.087 126 H CA 1.260 57.301 56.048 -0.010 0.000 1.291 126 H CB 0.285 30.040 29.762 -0.012 0.000 1.369 126 H HN 0.554 nan 8.280 nan 0.000 0.492 127 L N 1.467 122.715 121.223 0.042 0.000 2.381 127 L HA 0.208 4.547 4.340 -0.002 0.000 0.274 127 L C -0.163 176.684 176.870 -0.040 0.000 0.988 127 L CA -0.805 54.003 54.840 -0.053 0.000 0.824 127 L CB 1.947 43.901 42.059 -0.175 0.000 1.263 127 L HN 0.290 nan 8.230 nan 0.000 0.410 128 S N 1.503 117.188 115.700 -0.026 0.000 2.614 128 S HA 0.178 4.647 4.470 -0.002 0.000 0.265 128 S C 0.146 174.720 174.600 -0.044 0.000 1.303 128 S CA -0.757 57.428 58.200 -0.024 0.000 1.000 128 S CB 1.329 64.524 63.200 -0.009 0.000 0.935 128 S HN 0.680 nan 8.310 nan 0.000 0.551 129 c N 2.195 120.774 118.600 -0.035 0.000 2.634 129 c HA 0.253 4.821 4.570 -0.002 0.000 0.418 129 c C 0.517 174.595 174.090 -0.020 0.000 1.373 129 c CA 0.009 56.314 56.329 -0.041 0.000 1.756 129 c CB -1.287 41.228 42.510 0.008 0.000 2.589 129 c HN 0.901 nan 8.230 nan 0.000 0.602 130 Q N 2.253 122.033 119.800 -0.034 0.000 2.333 130 Q HA 0.258 4.597 4.340 -0.002 0.000 0.266 130 Q C 0.654 176.678 176.000 0.039 0.000 1.053 130 Q CA -0.609 55.188 55.803 -0.010 0.000 0.890 130 Q CB 0.983 29.700 28.738 -0.036 0.000 1.337 130 Q HN 0.729 nan 8.270 nan 0.000 0.474 131 E N 1.040 121.258 120.200 0.030 0.000 2.118 131 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 131 E C 0.129 176.780 176.600 0.086 0.000 0.992 131 E CA 1.747 58.172 56.400 0.042 0.000 0.804 131 E CB 0.251 29.949 29.700 -0.003 0.000 0.741 131 E HN 0.349 nan 8.360 nan 0.000 0.458 132 K N -0.456 119.991 120.400 0.079 0.000 2.646 132 K HA 0.225 4.544 4.320 -0.002 0.000 0.206 132 K C -0.404 176.257 176.600 0.103 0.000 1.069 132 K CA -0.141 56.230 56.287 0.141 0.000 1.067 132 K CB 0.967 33.521 32.500 0.090 0.000 0.807 132 K HN -0.003 nan 8.250 nan 0.000 0.482 133 Q N 1.050 120.844 119.800 -0.010 0.000 2.281 133 Q HA 0.168 4.507 4.340 -0.002 0.000 0.263 133 Q C -1.414 174.262 176.000 -0.540 0.000 0.989 133 Q CA -0.647 55.009 55.803 -0.245 0.000 0.852 133 Q CB 1.505 30.153 28.738 -0.150 0.000 1.337 133 Q HN 0.019 nan 8.270 nan 0.000 0.418 134 N N 0.907 119.002 118.700 -1.009 0.000 2.340 134 N HA 0.116 4.854 4.740 -0.002 0.000 0.236 134 N C -0.807 174.478 175.510 -0.375 0.000 1.296 134 N CA 0.485 52.973 53.050 -0.936 0.000 0.896 134 N CB 0.852 38.858 38.487 -0.802 0.000 1.127 134 N HN 0.558 nan 8.380 nan 0.000 0.442 135 T N 0.821 115.244 114.554 -0.218 0.000 2.928 135 T HA 0.154 4.503 4.350 -0.002 0.000 0.305 135 T C -0.085 174.541 174.700 -0.125 0.000 1.035 135 T CA -0.271 61.755 62.100 -0.124 0.000 1.145 135 T CB 0.325 69.154 68.868 -0.065 0.000 0.963 135 T HN 0.171 nan 8.240 nan 0.000 0.545 136 V N 3.322 123.174 119.914 -0.104 0.000 2.407 136 V HA 0.269 4.388 4.120 -0.002 0.000 0.278 136 V C 0.397 176.480 176.094 -0.017 0.000 1.037 136 V CA -0.811 61.435 62.300 -0.091 0.000 0.900 136 V CB 0.921 32.649 31.823 -0.158 0.000 0.983 136 V HN 1.049 nan 8.190 nan 0.000 0.459 137 c N 3.495 122.089 118.600 -0.010 0.000 2.365 137 c HA 0.744 5.313 4.570 -0.002 0.000 0.349 137 c C 0.660 174.780 174.090 0.050 0.000 1.191 137 c CA -0.554 55.779 56.329 0.007 0.000 2.114 137 c CB 1.332 43.815 42.510 -0.046 0.000 2.367 137 c HN 0.932 nan 8.230 nan 0.000 0.530 138 T N -0.234 114.343 114.554 0.038 0.000 2.912 138 T HA 0.381 4.730 4.350 -0.002 0.000 0.326 138 T C -0.159 174.555 174.700 0.023 0.000 1.080 138 T CA -0.460 61.670 62.100 0.050 0.000 1.000 138 T CB -0.184 68.703 68.868 0.031 0.000 1.008 138 T HN 0.738 nan 8.240 nan 0.000 0.473 139 c N 2.781 121.394 118.600 0.023 0.000 2.801 139 c HA 0.231 4.800 4.570 -0.002 0.000 0.376 139 c C 1.188 175.387 174.090 0.182 0.000 1.323 139 c CA -0.341 55.993 56.329 0.008 0.000 2.170 139 c CB -0.726 41.832 42.510 0.080 0.000 2.650 139 c HN 0.857 nan 8.230 nan 0.000 0.736 140 H N -0.746 118.363 119.070 0.065 0.000 2.676 140 H HA 0.492 5.047 4.556 -0.002 0.000 0.352 140 H C 0.297 175.727 175.328 0.170 0.000 1.193 140 H CA -0.669 55.423 56.048 0.073 0.000 1.243 140 H CB 0.972 30.736 29.762 0.003 0.000 1.751 140 H HN 0.842 nan 8.280 nan 0.000 0.567 141 A N 0.861 123.831 122.820 0.251 0.000 2.591 141 A HA 0.217 4.536 4.320 -0.002 0.000 0.244 141 A C 1.509 179.249 177.584 0.260 0.000 1.031 141 A CA 1.169 53.320 52.037 0.190 0.000 0.767 141 A CB -1.209 17.856 19.000 0.108 0.000 0.942 141 A HN 1.077 nan 8.150 nan 0.000 0.514 142 G N 1.541 110.452 108.800 0.184 0.000 2.336 142 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.233 142 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.233 142 G C 0.071 175.009 174.900 0.063 0.000 1.053 142 G CA 0.411 45.574 45.100 0.104 0.000 0.625 142 G HN 0.844 nan 8.290 nan 0.000 0.511 143 F N 1.886 121.924 119.950 0.146 0.000 2.408 143 F HA 0.684 5.209 4.527 -0.002 0.000 0.344 143 F C 0.437 176.367 175.800 0.217 0.000 1.112 143 F CA -1.145 56.957 58.000 0.169 0.000 1.096 143 F CB 1.087 40.127 39.000 0.066 0.000 1.129 143 F HN 0.239 nan 8.300 nan 0.000 0.486 144 F N 3.576 123.601 119.950 0.125 0.000 2.508 144 F HA 0.661 5.187 4.527 -0.002 0.000 0.325 144 F C -0.975 174.878 175.800 0.088 0.000 1.090 144 F CA -2.258 55.791 58.000 0.083 0.000 0.945 144 F CB 0.615 39.633 39.000 0.029 0.000 1.156 144 F HN 0.392 nan 8.300 nan 0.000 0.463 145 L N 2.395 123.549 121.223 -0.114 0.000 2.313 145 L HA 0.836 5.174 4.340 -0.002 0.000 0.282 145 L C -0.171 176.523 176.870 -0.293 0.000 1.092 145 L CA -0.545 54.163 54.840 -0.220 0.000 0.831 145 L CB 0.682 42.697 42.059 -0.074 0.000 1.159 145 L HN 1.061 nan 8.230 nan 0.000 0.442 146 R N 2.837 123.094 120.500 -0.404 0.000 2.320 146 R HA 0.733 5.072 4.340 -0.002 0.000 0.319 146 R C 0.448 176.659 176.300 -0.147 0.000 0.969 146 R CA 0.686 56.628 56.100 -0.263 0.000 0.857 146 R CB -0.155 nan 30.300 nan 0.000 1.160 146 R HN 1.467 nan 8.270 nan 0.000 0.491 147 E N -0.260 119.890 120.200 -0.084 0.000 3.217 147 E HA -0.205 4.144 4.350 -0.002 0.000 0.228 147 E C 0.889 177.442 176.600 -0.078 0.000 1.379 147 E CA 1.553 57.912 56.400 -0.070 0.000 1.960 147 E CB -1.821 nan 29.700 nan 0.000 2.076 147 E HN 2.219 nan 8.360 nan 0.000 0.539 148 N N 2.191 120.844 118.700 -0.079 0.000 2.413 148 N HA 0.422 5.161 4.740 -0.002 0.000 0.207 148 N C 0.463 175.924 175.510 -0.082 0.000 1.206 148 N CA 1.659 54.662 53.050 -0.079 0.000 0.832 148 N CB -0.357 nan 38.487 nan 0.000 1.037 148 N HN 1.013 nan 8.380 nan 0.000 0.467 149 E N -2.197 117.944 120.200 -0.097 0.000 2.429 149 E HA 0.498 4.847 4.350 -0.002 0.000 0.276 149 E C -1.551 174.967 176.600 -0.137 0.000 0.953 149 E CA -0.884 55.453 56.400 -0.105 0.000 0.787 149 E CB 1.009 30.657 29.700 -0.086 0.000 1.307 149 E HN 0.102 nan 8.360 nan 0.000 0.458 150 c N 2.112 120.647 118.600 -0.108 0.000 2.200 150 c HA 0.449 5.018 4.570 -0.002 0.000 0.328 150 c C 0.317 174.480 174.090 0.121 0.000 1.148 150 c CA -0.557 55.744 56.329 -0.046 0.000 1.624 150 c CB -0.904 41.567 42.510 -0.065 0.000 2.167 150 c HN 0.381 nan 8.230 nan 0.000 0.484 151 V N 2.980 122.830 119.914 -0.107 0.000 2.837 151 V HA 0.403 4.522 4.120 -0.002 0.000 0.310 151 V C 0.731 176.834 176.094 0.015 0.000 1.059 151 V CA -0.304 61.962 62.300 -0.056 0.000 1.004 151 V CB 1.765 33.393 31.823 -0.324 0.000 1.045 151 V HN 0.846 nan 8.190 nan 0.000 0.465 152 S N 1.122 116.769 115.700 -0.088 0.000 2.558 152 S HA 0.006 4.475 4.470 -0.002 0.000 0.288 152 S C 0.259 174.860 174.600 0.001 0.000 1.318 152 S CA -0.342 57.605 58.200 -0.422 0.000 1.056 152 S CB 0.009 63.074 63.200 -0.225 0.000 0.853 152 S HN 0.877 nan 8.310 nan 0.000 0.505 153 C N 3.780 122.984 119.300 -0.161 0.000 2.705 153 C HA 0.635 5.093 4.460 -0.002 0.000 0.382 153 C C 1.702 176.573 174.990 -0.198 0.000 1.322 153 C CA 1.112 60.054 59.018 -0.126 0.000 2.290 153 C CB -0.301 27.354 27.740 -0.142 0.000 2.650 153 C HN 1.343 nan 8.230 nan 0.000 0.695 154 S N 0.209 115.699 115.700 -0.350 0.000 1.214 154 S HA 0.078 4.547 4.470 -0.002 0.000 0.254 154 S C 0.180 174.584 174.600 -0.328 0.000 0.559 154 S CA 1.454 59.499 58.200 -0.258 0.000 0.970 154 S CB -2.202 nan 63.200 nan 0.000 0.767 154 S HN 2.696 nan 8.310 nan 0.000 0.489 155 N N 0.000 118.568 118.700 -0.220 0.000 1.763 155 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 155 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 155 N CB 0.000 nan 38.487 nan 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667