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 3m4s_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DFAGKTIEEQ DATA SEQUENCE SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG IYAEAFGNHK DATA SEQUENCE PARACFAAAA LPKGALVEVE CIATL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.021 0.000 0.988 3 K CA 0.000 56.296 56.287 0.015 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 L N 2.136 123.369 121.223 0.017 0.000 2.307 4 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 4 L C 0.508 177.393 176.870 0.024 0.000 1.023 4 L CA -0.632 54.222 54.840 0.023 0.000 0.810 4 L CB 1.988 44.054 42.059 0.013 0.000 1.231 4 L HN 0.756 nan 8.230 nan 0.000 0.423 5 T N 2.318 116.892 114.554 0.034 0.000 2.779 5 T HA 0.516 4.865 4.350 -0.000 0.000 0.280 5 T C -0.074 174.644 174.700 0.031 0.000 0.987 5 T CA -0.510 61.607 62.100 0.028 0.000 0.966 5 T CB 1.532 70.418 68.868 0.029 0.000 0.933 5 T HN 0.179 nan 8.240 nan 0.000 0.442 6 V N 4.283 124.208 119.914 0.018 0.000 2.488 6 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 6 V C 0.293 176.394 176.094 0.012 0.000 1.046 6 V CA -0.434 61.874 62.300 0.014 0.000 0.986 6 V CB 1.133 32.955 31.823 -0.003 0.000 0.989 6 V HN 0.680 nan 8.190 nan 0.000 0.475 7 V N 4.754 124.680 119.914 0.020 0.000 2.407 7 V HA 0.714 4.834 4.120 -0.000 0.000 0.278 7 V C 0.415 176.510 176.094 0.001 0.000 1.037 7 V CA -0.206 62.105 62.300 0.018 0.000 0.900 7 V CB 1.373 33.218 31.823 0.037 0.000 0.983 7 V HN 0.987 nan 8.190 nan 0.000 0.459 8 A N 3.631 126.445 122.820 -0.009 0.000 2.651 8 A HA 0.601 4.921 4.320 -0.000 0.000 0.290 8 A C -0.143 177.426 177.584 -0.025 0.000 1.185 8 A CA -0.348 51.673 52.037 -0.026 0.000 0.746 8 A CB 1.215 20.191 19.000 -0.040 0.000 1.213 8 A HN 0.691 nan 8.150 nan 0.000 0.429 9 S N 3.198 118.888 115.700 -0.017 0.000 2.523 9 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 9 S C -1.214 173.346 174.600 -0.067 0.000 1.281 9 S CA -1.262 56.915 58.200 -0.038 0.000 1.050 9 S CB 0.673 63.866 63.200 -0.011 0.000 0.937 9 S HN 0.504 nan 8.310 nan 0.000 0.492 10 P HA 0.056 nan 4.420 nan 0.000 0.237 10 P C 0.753 177.962 177.300 -0.152 0.000 1.178 10 P CA 0.586 63.625 63.100 -0.101 0.000 0.766 10 P CB 0.039 31.684 31.700 -0.091 0.000 0.876 11 L N -1.850 119.221 121.223 -0.253 0.000 2.408 11 L HA 0.281 4.620 4.340 -0.000 0.000 0.215 11 L C 1.397 178.109 176.870 -0.263 0.000 1.081 11 L CA -0.101 54.462 54.840 -0.463 0.000 0.840 11 L CB -0.483 40.953 42.059 -1.038 0.000 1.002 11 L HN -0.163 nan 8.230 nan 0.000 0.468 12 A N 0.478 123.285 122.820 -0.021 0.000 2.304 12 A HA 0.481 4.801 4.320 -0.000 0.000 0.271 12 A C -2.296 175.328 177.584 0.067 0.000 1.091 12 A CA -1.326 50.821 52.037 0.184 0.000 0.812 12 A CB -0.340 18.775 19.000 0.192 0.000 1.056 12 A HN -0.100 nan 8.150 nan 0.000 0.489 13 P HA -0.007 nan 4.420 nan 0.000 0.261 13 P C -0.175 177.132 177.300 0.011 0.000 1.173 13 P CA 0.346 63.466 63.100 0.032 0.000 0.760 13 P CB 0.248 31.972 31.700 0.041 0.000 0.783 14 E N 2.614 122.802 120.200 -0.019 0.000 2.452 14 E HA 0.144 4.493 4.350 -0.000 0.000 0.261 14 E C -0.064 176.466 176.600 -0.118 0.000 0.987 14 E CA -0.418 55.945 56.400 -0.060 0.000 0.926 14 E CB 0.284 29.951 29.700 -0.054 0.000 0.934 14 E HN 0.420 nan 8.360 nan 0.000 0.452 15 A N 4.959 127.631 122.820 -0.245 0.000 2.990 15 A HA 0.209 4.529 4.320 -0.000 0.000 0.282 15 A C -0.181 177.101 177.584 -0.504 0.000 1.688 15 A CA -0.508 51.155 52.037 -0.622 0.000 1.391 15 A CB -0.654 18.001 19.000 -0.574 0.000 1.112 15 A HN 0.407 nan 8.150 nan 0.000 0.588 16 V N 0.605 120.344 119.914 -0.292 0.000 2.304 16 V HA 0.836 4.956 4.120 -0.000 0.000 0.269 16 V C 0.424 176.554 176.094 0.060 0.000 1.036 16 V CA 0.283 62.536 62.300 -0.079 0.000 0.840 16 V CB -0.334 31.486 31.823 -0.004 0.000 1.036 16 V HN 1.892 nan 8.190 nan 0.000 0.466 17 G N 3.476 112.293 108.800 0.029 0.000 2.353 17 G HA2 0.397 4.357 3.960 -0.000 0.000 0.615 17 G HA3 0.397 4.357 3.960 -0.000 0.000 0.615 17 G C 0.060 175.052 174.900 0.154 0.000 1.280 17 G CA -0.253 44.931 45.100 0.140 0.000 1.000 17 G HN 1.875 nan 8.290 nan 0.000 0.516 18 A N 0.516 123.458 122.820 0.203 0.000 2.958 18 A HA 0.637 4.956 4.320 -0.000 0.000 0.247 18 A C 0.190 177.928 177.584 0.258 0.000 1.679 18 A CA 1.102 53.233 52.037 0.157 0.000 1.345 18 A CB -1.581 17.480 19.000 0.100 0.000 1.013 18 A HN 2.000 nan 8.150 nan 0.000 0.641 19 Y N -3.469 116.839 120.300 0.013 0.000 2.655 19 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 19 Y C -0.367 175.545 175.900 0.019 0.000 1.154 19 Y CA -1.227 56.884 58.100 0.018 0.000 1.055 19 Y CB 0.823 39.297 38.460 0.023 0.000 1.295 19 Y HN -0.080 nan 8.280 nan 0.000 0.465 20 S N 0.950 116.664 115.700 0.023 0.000 2.536 20 S HA 0.210 4.679 4.470 -0.000 0.000 0.298 20 S C 0.260 174.881 174.600 0.034 0.000 1.083 20 S CA -0.883 57.274 58.200 -0.072 0.000 0.995 20 S CB 1.908 65.104 63.200 -0.006 0.000 1.058 20 S HN 0.873 nan 8.310 nan 0.000 0.488 21 Q N 0.868 120.661 119.800 -0.011 0.000 2.133 21 Q HA -0.089 4.251 4.340 -0.000 0.000 0.208 21 Q C 0.510 176.579 176.000 0.116 0.000 0.991 21 Q CA 1.499 57.351 55.803 0.082 0.000 0.867 21 Q CB -0.001 28.765 28.738 0.047 0.000 0.911 21 Q HN 0.754 nan 8.270 nan 0.000 0.417 22 A N -0.681 122.194 122.820 0.092 0.000 2.608 22 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 22 A C -1.627 176.020 177.584 0.104 0.000 1.066 22 A CA -0.750 51.356 52.037 0.114 0.000 0.676 22 A CB 1.432 20.493 19.000 0.101 0.000 1.277 22 A HN 0.068 nan 8.150 nan 0.000 0.413 23 I N 1.619 122.275 120.570 0.143 0.000 2.465 23 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 23 I C -0.495 175.726 176.117 0.174 0.000 1.014 23 I CA -0.422 60.953 61.300 0.126 0.000 1.093 23 I CB 1.584 39.641 38.000 0.095 0.000 1.267 23 I HN 0.568 nan 8.210 nan 0.000 0.431 24 I N 5.201 125.844 120.570 0.121 0.000 2.342 24 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 24 I C -0.022 176.175 176.117 0.134 0.000 1.010 24 I CA -0.182 61.194 61.300 0.127 0.000 1.308 24 I CB 1.434 39.479 38.000 0.075 0.000 1.400 24 I HN 0.495 nan 8.210 nan 0.000 0.488 25 C N 6.451 125.866 119.300 0.193 0.000 2.880 25 C HA 0.344 4.803 4.460 -0.000 0.000 0.320 25 C C 0.014 175.100 174.990 0.160 0.000 1.176 25 C CA -0.702 58.406 59.018 0.150 0.000 1.390 25 C CB 1.178 28.985 27.740 0.111 0.000 1.846 25 C HN 0.906 nan 8.230 nan 0.000 0.478 26 N N 2.669 121.428 118.700 0.098 0.000 2.718 26 N HA -0.192 4.548 4.740 -0.000 0.000 0.268 26 N C 1.068 176.627 175.510 0.081 0.000 0.965 26 N CA 2.125 55.224 53.050 0.081 0.000 0.817 26 N CB -0.979 37.556 38.487 0.079 0.000 0.914 26 N HN 1.889 nan 8.380 nan 0.000 0.558 27 G N -2.046 106.793 108.800 0.064 0.000 2.184 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 27 G C 0.058 174.973 174.900 0.025 0.000 0.975 27 G CA 0.793 45.917 45.100 0.040 0.000 0.642 27 G HN 0.382 nan 8.290 nan 0.000 0.536 28 M N -0.177 119.448 119.600 0.042 0.000 2.662 28 M HA 0.674 5.154 4.480 -0.000 0.000 0.310 28 M C -0.214 176.062 176.300 -0.040 0.000 1.204 28 M CA -1.078 54.183 55.300 -0.064 0.000 0.891 28 M CB 2.008 34.498 32.600 -0.185 0.000 1.732 28 M HN 0.009 nan 8.290 nan 0.000 0.467 29 V N 2.331 122.156 119.914 -0.148 0.000 2.378 29 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 29 V C -1.377 174.622 176.094 -0.157 0.000 1.016 29 V CA -0.631 61.645 62.300 -0.039 0.000 0.840 29 V CB 1.044 32.863 31.823 -0.006 0.000 0.994 29 V HN 0.665 nan 8.190 nan 0.000 0.431 30 Y N 2.928 123.261 120.300 0.056 0.000 2.369 30 Y HA 0.455 5.005 4.550 -0.001 0.000 0.337 30 Y C 0.461 176.405 175.900 0.072 0.000 0.961 30 Y CA -0.600 57.538 58.100 0.065 0.000 1.186 30 Y CB 1.209 39.704 38.460 0.059 0.000 1.139 30 Y HN 0.559 nan 8.280 nan 0.000 0.494 31 C N 2.327 121.729 119.300 0.170 0.000 2.330 31 C HA 0.421 4.881 4.460 -0.000 0.000 0.344 31 C C 0.676 175.760 174.990 0.157 0.000 1.273 31 C CA -0.963 58.143 59.018 0.147 0.000 1.879 31 C CB 0.111 27.920 27.740 0.115 0.000 2.376 31 C HN 0.879 nan 8.230 nan 0.000 0.534 32 S N 1.652 117.450 115.700 0.162 0.000 2.549 32 S HA 0.225 4.695 4.470 -0.000 0.000 0.278 32 S C 0.863 175.540 174.600 0.127 0.000 1.344 32 S CA 0.016 58.310 58.200 0.157 0.000 1.025 32 S CB 0.230 63.562 63.200 0.219 0.000 0.851 32 S HN 1.069 nan 8.310 nan 0.000 0.530 33 G N 1.833 110.689 108.800 0.095 0.000 2.335 33 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 33 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 33 G C -0.239 174.706 174.900 0.075 0.000 1.228 33 G CA -0.367 44.777 45.100 0.074 0.000 0.968 33 G HN 0.453 nan 8.290 nan 0.000 0.459 34 Q N 0.632 120.484 119.800 0.087 0.000 2.261 34 Q HA 0.413 4.753 4.340 -0.000 0.000 0.252 34 Q C 0.696 176.743 176.000 0.078 0.000 0.915 34 Q CA -0.286 55.569 55.803 0.086 0.000 0.915 34 Q CB 1.872 30.660 28.738 0.083 0.000 1.204 34 Q HN 0.701 nan 8.270 nan 0.000 0.421 35 I N -2.742 117.872 120.570 0.073 0.000 2.982 35 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 35 I C 0.991 177.167 176.117 0.099 0.000 1.041 35 I CA -1.234 60.130 61.300 0.105 0.000 1.053 35 I CB 1.381 39.466 38.000 0.142 0.000 1.248 35 I HN 0.539 nan 8.210 nan 0.000 0.471 36 G N 3.591 112.509 108.800 0.196 0.000 3.356 36 G HA2 0.280 4.240 3.960 -0.000 0.000 0.239 36 G HA3 0.280 4.240 3.960 -0.000 0.000 0.239 36 G C 0.192 175.157 174.900 0.108 0.000 1.252 36 G CA -0.316 44.895 45.100 0.185 0.000 1.611 36 G HN 0.407 nan 8.290 nan 0.000 0.580 37 L N 0.211 121.398 121.223 -0.060 0.000 2.380 37 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 37 L C -0.065 176.792 176.870 -0.022 0.000 1.138 37 L CA -0.725 54.020 54.840 -0.158 0.000 0.832 37 L CB 1.172 43.088 42.059 -0.239 0.000 1.124 37 L HN 0.005 nan 8.230 nan 0.000 0.454 38 D N 2.120 122.516 120.400 -0.006 0.000 2.380 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 38 D C 1.009 177.317 176.300 0.013 0.000 1.154 38 D CA -0.398 53.621 54.000 0.033 0.000 0.859 38 D CB 1.112 41.938 40.800 0.043 0.000 1.045 38 D HN 0.340 nan 8.370 nan 0.000 0.495 39 R N 3.886 124.403 120.500 0.027 0.000 2.140 39 R HA -0.207 4.132 4.340 -0.000 0.000 0.250 39 R C 1.450 177.746 176.300 -0.007 0.000 1.150 39 R CA 1.865 57.966 56.100 0.002 0.000 0.966 39 R CB 0.014 30.312 30.300 -0.003 0.000 0.869 39 R HN 0.372 nan 8.270 nan 0.000 0.445 40 K N -1.317 119.085 120.400 0.003 0.000 2.097 40 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 40 K C 1.826 178.427 176.600 0.001 0.000 1.050 40 K CA 1.761 58.047 56.287 -0.002 0.000 0.938 40 K CB 0.006 32.509 32.500 0.006 0.000 0.718 40 K HN 0.526 nan 8.250 nan 0.000 0.442 41 T N -3.414 111.144 114.554 0.007 0.000 3.044 41 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 41 T C 1.301 176.002 174.700 0.001 0.000 1.081 41 T CA 0.502 62.608 62.100 0.009 0.000 1.040 41 T CB 0.458 69.339 68.868 0.022 0.000 0.962 41 T HN 0.293 nan 8.240 nan 0.000 0.506 42 G N 0.910 109.703 108.800 -0.012 0.000 2.179 42 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.257 42 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.257 42 G C -0.291 174.582 174.900 -0.046 0.000 1.010 42 G CA 0.413 45.496 45.100 -0.027 0.000 0.736 42 G HN 0.777 nan 8.290 nan 0.000 0.513 43 D N -1.910 118.458 120.400 -0.054 0.000 2.692 43 D HA 0.504 5.144 4.640 -0.000 0.000 0.303 43 D C -0.200 176.055 176.300 -0.074 0.000 1.278 43 D CA -0.872 53.088 54.000 -0.067 0.000 0.852 43 D CB 0.399 41.223 40.800 0.040 0.000 1.375 43 D HN -0.106 nan 8.370 nan 0.000 0.453 44 F N 1.394 121.360 119.950 0.027 0.000 2.608 44 F HA 0.240 4.767 4.527 -0.001 0.000 0.380 44 F C 1.846 177.661 175.800 0.025 0.000 1.083 44 F CA 0.453 58.469 58.000 0.027 0.000 1.266 44 F CB 0.515 39.528 39.000 0.022 0.000 1.076 44 F HN 0.467 nan 8.300 nan 0.000 0.574 45 A N 3.299 126.236 122.820 0.194 0.000 1.903 45 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 45 A C 1.352 179.010 177.584 0.123 0.000 1.191 45 A CA 2.001 54.113 52.037 0.125 0.000 0.638 45 A CB -0.969 18.091 19.000 0.100 0.000 0.823 45 A HN 0.950 nan 8.150 nan 0.000 0.451 46 G N -3.356 105.533 108.800 0.147 0.000 2.600 46 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 46 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 46 G C -0.233 174.692 174.900 0.043 0.000 1.408 46 G CA -0.244 44.908 45.100 0.088 0.000 0.782 46 G HN -0.028 nan 8.290 nan 0.000 0.482 47 K N -0.161 120.237 120.400 -0.003 0.000 2.404 47 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 47 K C 0.826 177.388 176.600 -0.063 0.000 1.023 47 K CA 0.440 56.688 56.287 -0.066 0.000 1.094 47 K CB 0.556 33.029 32.500 -0.045 0.000 0.841 47 K HN 0.635 nan 8.250 nan 0.000 0.523 48 T N -2.514 112.024 114.554 -0.027 0.000 2.940 48 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 48 T C 1.052 175.752 174.700 -0.001 0.000 1.045 48 T CA -0.861 61.230 62.100 -0.015 0.000 1.018 48 T CB 1.388 70.257 68.868 0.002 0.000 1.151 48 T HN -0.126 nan 8.240 nan 0.000 0.529 49 I N 0.849 121.426 120.570 0.011 0.000 2.315 49 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 49 I C 2.096 178.256 176.117 0.071 0.000 1.117 49 I CA 1.600 62.925 61.300 0.042 0.000 1.404 49 I CB -0.670 37.361 38.000 0.051 0.000 1.071 49 I HN 0.827 nan 8.210 nan 0.000 0.419 50 E N 0.540 120.770 120.200 0.050 0.000 2.031 50 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 50 E C 2.142 178.768 176.600 0.043 0.000 0.994 50 E CA 1.790 58.216 56.400 0.043 0.000 0.800 50 E CB -0.287 29.427 29.700 0.023 0.000 0.752 50 E HN 0.555 nan 8.360 nan 0.000 0.447 51 E N 0.582 120.806 120.200 0.040 0.000 2.051 51 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 51 E C 2.227 178.870 176.600 0.071 0.000 0.991 51 E CA 1.170 57.598 56.400 0.047 0.000 0.799 51 E CB -0.085 29.644 29.700 0.048 0.000 0.748 51 E HN 0.293 nan 8.360 nan 0.000 0.449 52 Q N 0.196 120.049 119.800 0.089 0.000 2.119 52 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 52 Q C 2.384 178.463 176.000 0.132 0.000 0.972 52 Q CA 1.241 57.121 55.803 0.129 0.000 0.847 52 Q CB 0.023 28.835 28.738 0.125 0.000 0.903 52 Q HN 0.115 nan 8.270 nan 0.000 0.433 53 S N 0.982 116.768 115.700 0.143 0.000 2.356 53 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 53 S C 1.748 176.403 174.600 0.092 0.000 1.032 53 S CA 1.118 59.440 58.200 0.204 0.000 1.005 53 S CB -0.082 63.283 63.200 0.275 0.000 0.867 53 S HN 0.277 nan 8.310 nan 0.000 0.449 54 K N 0.724 121.146 120.400 0.037 0.000 2.063 54 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 54 K C 2.444 179.028 176.600 -0.027 0.000 1.048 54 K CA 1.465 57.740 56.287 -0.019 0.000 0.928 54 K CB -0.186 32.304 32.500 -0.017 0.000 0.713 54 K HN 0.148 nan 8.250 nan 0.000 0.442 55 Q N 0.899 120.709 119.800 0.016 0.000 2.119 55 Q HA -0.082 4.257 4.340 -0.000 0.000 0.201 55 Q C 1.852 177.849 176.000 -0.004 0.000 0.972 55 Q CA 1.170 56.979 55.803 0.010 0.000 0.847 55 Q CB -0.072 28.702 28.738 0.060 0.000 0.903 55 Q HN 0.063 nan 8.270 nan 0.000 0.433 56 V N 0.138 120.079 119.914 0.045 0.000 2.295 56 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 56 V C 2.111 178.197 176.094 -0.013 0.000 1.049 56 V CA 1.812 64.144 62.300 0.055 0.000 1.024 56 V CB -0.494 31.411 31.823 0.136 0.000 0.648 56 V HN 0.433 nan 8.190 nan 0.000 0.447 57 M N -0.583 118.986 119.600 -0.052 0.000 2.229 57 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 57 M C 2.195 178.330 176.300 -0.276 0.000 1.063 57 M CA 1.705 56.900 55.300 -0.176 0.000 1.114 57 M CB -1.941 30.522 32.600 -0.229 0.000 1.387 57 M HN 0.371 nan 8.290 nan 0.000 0.420 58 T N 1.205 115.586 114.554 -0.289 0.000 2.737 58 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 58 T C 1.742 175.993 174.700 -0.749 0.000 1.038 58 T CA 1.396 63.188 62.100 -0.513 0.000 1.144 58 T CB -0.257 68.364 68.868 -0.412 0.000 0.866 58 T HN 0.307 nan 8.240 nan 0.000 0.434 59 N N 1.380 119.847 118.700 -0.389 0.000 2.069 59 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 59 N C 1.914 177.355 175.510 -0.115 0.000 1.031 59 N CA 0.858 53.801 53.050 -0.178 0.000 0.852 59 N CB -0.663 37.829 38.487 0.009 0.000 1.018 59 N HN 0.304 nan 8.380 nan 0.000 0.423 60 L N 1.257 122.410 121.223 -0.117 0.000 2.012 60 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 60 L C 2.292 179.106 176.870 -0.093 0.000 1.073 60 L CA 1.309 56.111 54.840 -0.063 0.000 0.748 60 L CB -0.333 41.690 42.059 -0.060 0.000 0.891 60 L HN 0.207 nan 8.230 nan 0.000 0.431 61 K N -0.774 119.499 120.400 -0.211 0.000 2.034 61 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 61 K C 2.110 178.702 176.600 -0.014 0.000 1.051 61 K CA 1.910 58.093 56.287 -0.174 0.000 0.931 61 K CB -0.357 31.977 32.500 -0.277 0.000 0.715 61 K HN 0.148 nan 8.250 nan 0.000 0.446 62 Y N 0.782 121.057 120.300 -0.042 0.000 2.081 62 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 62 Y C 2.430 178.319 175.900 -0.018 0.000 1.163 62 Y CA 0.619 58.702 58.100 -0.028 0.000 1.135 62 Y CB -1.188 37.258 38.460 -0.022 0.000 0.970 62 Y HN -0.173 nan 8.280 nan 0.000 0.498 63 V N 0.076 120.089 119.914 0.165 0.000 2.233 63 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 63 V C 2.527 178.660 176.094 0.066 0.000 1.050 63 V CA 1.879 64.238 62.300 0.098 0.000 1.010 63 V CB -1.119 30.756 31.823 0.087 0.000 0.637 63 V HN 0.327 nan 8.190 nan 0.000 0.444 64 L N -0.322 120.930 121.223 0.047 0.000 1.997 64 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 64 L C 2.608 179.492 176.870 0.024 0.000 1.074 64 L CA 2.130 56.986 54.840 0.027 0.000 0.763 64 L CB -0.693 41.369 42.059 0.006 0.000 0.890 64 L HN 0.388 nan 8.230 nan 0.000 0.434 65 E N -0.539 119.680 120.200 0.031 0.000 2.085 65 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 65 E C 2.077 178.693 176.600 0.027 0.000 0.994 65 E CA 1.356 57.773 56.400 0.029 0.000 0.801 65 E CB -0.034 29.695 29.700 0.049 0.000 0.743 65 E HN 0.342 nan 8.360 nan 0.000 0.453 66 E N 0.745 120.968 120.200 0.037 0.000 2.110 66 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 66 E C 1.771 178.382 176.600 0.019 0.000 0.988 66 E CA 1.301 57.714 56.400 0.022 0.000 0.804 66 E CB -0.201 29.514 29.700 0.025 0.000 0.745 66 E HN 0.246 nan 8.360 nan 0.000 0.458 67 A N -0.545 122.290 122.820 0.026 0.000 2.125 67 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 67 A C 1.902 179.496 177.584 0.016 0.000 1.156 67 A CA 1.404 53.456 52.037 0.024 0.000 0.671 67 A CB -0.751 18.267 19.000 0.031 0.000 0.794 67 A HN 0.603 nan 8.150 nan 0.000 0.459 68 G N -1.823 106.983 108.800 0.011 0.000 2.141 68 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 68 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 68 G C 0.394 175.293 174.900 -0.001 0.000 0.984 68 G CA 0.782 45.885 45.100 0.005 0.000 0.660 68 G HN 0.950 nan 8.290 nan 0.000 0.525 69 S N -1.022 114.677 115.700 -0.001 0.000 2.694 69 S HA 0.953 5.423 4.470 -0.000 0.000 0.286 69 S C 0.350 174.939 174.600 -0.019 0.000 1.080 69 S CA 1.105 59.298 58.200 -0.011 0.000 0.953 69 S CB 1.602 64.798 63.200 -0.007 0.000 1.313 69 S HN 2.022 nan 8.310 nan 0.000 0.555 70 S N -0.562 115.120 115.700 -0.029 0.000 2.645 70 S HA 0.291 4.760 4.470 -0.000 0.000 0.268 70 S C 0.425 174.996 174.600 -0.049 0.000 1.110 70 S CA -0.728 57.445 58.200 -0.046 0.000 0.823 70 S CB 0.231 63.396 63.200 -0.057 0.000 1.091 70 S HN 0.471 nan 8.310 nan 0.000 0.466 71 M N 1.248 120.807 119.600 -0.067 0.000 2.086 71 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 71 M C 1.325 177.618 176.300 -0.011 0.000 1.067 71 M CA 1.698 57.002 55.300 0.008 0.000 1.116 71 M CB -1.761 30.724 32.600 -0.191 0.000 1.348 71 M HN 0.811 nan 8.290 nan 0.000 0.407 72 D N 1.004 121.290 120.400 -0.189 0.000 2.263 72 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 72 D C 1.519 177.411 176.300 -0.680 0.000 1.013 72 D CA 1.444 55.157 54.000 -0.478 0.000 0.892 72 D CB -0.135 40.539 40.800 -0.211 0.000 0.909 72 D HN 0.422 nan 8.370 nan 0.000 0.449 73 K N -0.316 119.909 120.400 -0.292 0.000 2.358 73 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 73 K C -0.066 176.512 176.600 -0.036 0.000 1.025 73 K CA -0.177 56.019 56.287 -0.152 0.000 1.104 73 K CB 1.401 33.854 32.500 -0.078 0.000 0.855 73 K HN -0.063 nan 8.250 nan 0.000 0.531 74 V N 2.496 122.442 119.914 0.054 0.000 2.521 74 V HA -0.057 4.063 4.120 -0.000 0.000 0.286 74 V C 1.457 177.687 176.094 0.227 0.000 1.034 74 V CA 0.102 62.514 62.300 0.187 0.000 1.045 74 V CB 1.170 33.197 31.823 0.340 0.000 0.974 74 V HN 0.121 nan 8.190 nan 0.000 0.480 75 V N 1.762 121.733 119.914 0.095 0.000 3.125 75 V HA 0.391 4.511 4.120 -0.000 0.000 0.249 75 V C 0.500 176.606 176.094 0.019 0.000 1.113 75 V CA 0.686 63.020 62.300 0.058 0.000 1.106 75 V CB -0.032 31.804 31.823 0.021 0.000 0.768 75 V HN 0.720 nan 8.190 nan 0.000 0.468 76 K N 1.604 122.022 120.400 0.031 0.000 2.550 76 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 76 K C -0.655 175.997 176.600 0.086 0.000 0.943 76 K CA 0.402 56.712 56.287 0.038 0.000 0.806 76 K CB 1.878 34.403 32.500 0.041 0.000 1.289 76 K HN 0.510 nan 8.250 nan 0.000 0.435 77 T N -0.328 114.295 114.554 0.114 0.000 2.932 77 T HA 0.691 5.041 4.350 -0.000 0.000 0.289 77 T C -0.618 174.178 174.700 0.160 0.000 1.039 77 T CA -0.737 61.480 62.100 0.196 0.000 1.024 77 T CB 1.636 70.724 68.868 0.367 0.000 1.090 77 T HN 0.396 nan 8.240 nan 0.000 0.496 78 T N 1.423 116.073 114.554 0.161 0.000 2.792 78 T HA 0.551 4.900 4.350 -0.000 0.000 0.280 78 T C -0.622 174.111 174.700 0.054 0.000 0.990 78 T CA -0.567 61.605 62.100 0.120 0.000 0.960 78 T CB 0.337 69.293 68.868 0.147 0.000 0.939 78 T HN 0.892 nan 8.240 nan 0.000 0.439 79 C N 4.358 123.633 119.300 -0.042 0.000 2.345 79 C HA 0.726 5.185 4.460 -0.000 0.000 0.323 79 C C -0.479 174.243 174.990 -0.447 0.000 1.276 79 C CA -1.006 57.912 59.018 -0.168 0.000 1.543 79 C CB -0.347 27.339 27.740 -0.089 0.000 2.211 79 C HN 0.752 nan 8.230 nan 0.000 0.493 80 L N 4.247 125.148 121.223 -0.537 0.000 2.356 80 L HA 0.659 4.999 4.340 -0.000 0.000 0.277 80 L C -0.395 176.177 176.870 -0.496 0.000 0.996 80 L CA -0.105 54.311 54.840 -0.707 0.000 0.822 80 L CB 0.970 42.669 42.059 -0.600 0.000 1.256 80 L HN 0.496 nan 8.230 nan 0.000 0.413 81 L N 2.038 123.012 121.223 -0.414 0.000 2.334 81 L HA 0.629 4.968 4.340 -0.000 0.000 0.276 81 L C 1.150 177.926 176.870 -0.157 0.000 1.014 81 L CA -0.500 54.180 54.840 -0.267 0.000 0.815 81 L CB 1.911 43.857 42.059 -0.189 0.000 1.268 81 L HN 0.785 nan 8.230 nan 0.000 0.428 82 A N 0.940 123.693 122.820 -0.112 0.000 2.014 82 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 82 A C 0.488 178.047 177.584 -0.041 0.000 1.163 82 A CA 1.179 53.177 52.037 -0.065 0.000 0.652 82 A CB -0.159 18.803 19.000 -0.063 0.000 0.808 82 A HN 0.740 nan 8.150 nan 0.000 0.449 83 D N -1.450 118.926 120.400 -0.041 0.000 2.736 83 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 83 D C 0.376 176.677 176.300 0.002 0.000 1.304 83 D CA -0.628 53.363 54.000 -0.015 0.000 0.934 83 D CB 1.042 41.836 40.800 -0.010 0.000 1.382 83 D HN -0.066 nan 8.370 nan 0.000 0.571 84 I N 4.521 125.095 120.570 0.007 0.000 2.399 84 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 84 I C 2.066 178.226 176.117 0.071 0.000 1.146 84 I CA 1.711 63.023 61.300 0.020 0.000 1.412 84 I CB 0.002 37.993 38.000 -0.016 0.000 1.076 84 I HN 0.450 nan 8.210 nan 0.000 0.432 85 K N -0.918 119.516 120.400 0.057 0.000 2.432 85 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 85 K C 0.913 177.576 176.600 0.106 0.000 1.038 85 K CA 0.929 57.264 56.287 0.081 0.000 0.986 85 K CB -0.381 32.148 32.500 0.048 0.000 0.782 85 K HN 0.252 nan 8.250 nan 0.000 0.485 86 D N 0.969 121.425 120.400 0.093 0.000 2.378 86 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 86 D C 1.153 177.555 176.300 0.170 0.000 1.012 86 D CA 0.257 54.318 54.000 0.103 0.000 0.905 86 D CB -0.184 40.653 40.800 0.060 0.000 0.895 86 D HN 0.145 nan 8.370 nan 0.000 0.532 87 F N 2.092 122.069 119.950 0.045 0.000 2.043 87 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 87 F C 2.331 178.204 175.800 0.121 0.000 1.121 87 F CA 2.054 60.101 58.000 0.078 0.000 1.199 87 F CB -0.609 38.412 39.000 0.034 0.000 0.968 87 F HN 0.032 nan 8.300 nan 0.000 0.478 88 G N -0.221 108.636 108.800 0.096 0.000 2.491 88 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 88 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 88 G C 1.792 176.650 174.900 -0.069 0.000 1.180 88 G CA 1.409 46.494 45.100 -0.024 0.000 0.774 88 G HN 0.371 nan 8.290 nan 0.000 0.562 89 V N 0.306 120.227 119.914 0.011 0.000 2.358 89 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 89 V C 2.309 178.409 176.094 0.010 0.000 1.047 89 V CA 1.771 64.079 62.300 0.014 0.000 1.035 89 V CB -0.578 31.271 31.823 0.043 0.000 0.658 89 V HN 0.395 nan 8.190 nan 0.000 0.452 90 F N 1.889 121.780 119.950 -0.099 0.000 2.069 90 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 90 F C 2.207 177.937 175.800 -0.116 0.000 1.113 90 F CA 2.292 60.238 58.000 -0.090 0.000 1.214 90 F CB -0.683 38.253 39.000 -0.106 0.000 0.978 90 F HN 0.189 nan 8.300 nan 0.000 0.474 91 N N 0.149 118.655 118.700 -0.324 0.000 2.060 91 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 91 N C 2.089 177.427 175.510 -0.286 0.000 1.028 91 N CA 2.065 54.844 53.050 -0.451 0.000 0.861 91 N CB -0.964 37.208 38.487 -0.524 0.000 1.029 91 N HN 0.455 nan 8.380 nan 0.000 0.428 92 G N 0.011 108.690 108.800 -0.201 0.000 2.432 92 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 92 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 92 G C 1.527 176.347 174.900 -0.134 0.000 1.135 92 G CA 0.684 45.710 45.100 -0.123 0.000 0.767 92 G HN 0.333 nan 8.290 nan 0.000 0.550 93 I N -0.930 119.521 120.570 -0.199 0.000 2.202 93 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 93 I C 2.413 178.391 176.117 -0.232 0.000 1.091 93 I CA 1.082 62.261 61.300 -0.201 0.000 1.368 93 I CB -0.328 37.555 38.000 -0.196 0.000 1.058 93 I HN 0.244 nan 8.210 nan 0.000 0.410 94 Y N 1.890 121.864 120.300 -0.542 0.000 2.097 94 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 94 Y C 2.594 178.439 175.900 -0.092 0.000 1.152 94 Y CA 1.853 59.712 58.100 -0.402 0.000 1.136 94 Y CB -0.328 37.745 38.460 -0.646 0.000 0.975 94 Y HN 0.125 nan 8.280 nan 0.000 0.498 95 A N 0.298 123.184 122.820 0.110 0.000 1.883 95 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 95 A C 2.063 179.646 177.584 -0.002 0.000 1.186 95 A CA 2.090 54.180 52.037 0.089 0.000 0.624 95 A CB -0.909 18.120 19.000 0.049 0.000 0.822 95 A HN 0.677 nan 8.150 nan 0.000 0.444 96 E N -0.532 119.633 120.200 -0.057 0.000 2.085 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 96 E C 2.305 178.831 176.600 -0.123 0.000 0.994 96 E CA 1.131 57.484 56.400 -0.079 0.000 0.801 96 E CB -0.282 29.366 29.700 -0.088 0.000 0.743 96 E HN 0.643 nan 8.360 nan 0.000 0.453 97 A N 0.219 122.911 122.820 -0.213 0.000 1.930 97 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 97 A C 1.760 179.113 177.584 -0.386 0.000 1.175 97 A CA 1.012 52.844 52.037 -0.342 0.000 0.627 97 A CB -0.451 18.252 19.000 -0.495 0.000 0.815 97 A HN 0.182 nan 8.150 nan 0.000 0.443 98 F N -0.643 119.162 119.950 -0.240 0.000 2.615 98 F HA 0.295 4.822 4.527 0.001 0.000 0.297 98 F C 2.036 177.796 175.800 -0.068 0.000 1.124 98 F CA 0.526 58.422 58.000 -0.173 0.000 1.451 98 F CB -0.258 38.578 39.000 -0.272 0.000 1.103 98 F HN 0.468 nan 8.300 nan 0.000 0.569 99 G N 0.672 109.518 108.800 0.076 0.000 2.557 99 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.292 99 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.292 99 G C 1.000 175.944 174.900 0.073 0.000 1.162 99 G CA 0.583 45.713 45.100 0.050 0.000 0.964 99 G HN 0.538 nan 8.290 nan 0.000 0.541 100 N N 0.012 118.762 118.700 0.083 0.000 2.236 100 N HA 0.385 5.124 4.740 -0.000 0.000 0.196 100 N C 0.801 176.370 175.510 0.097 0.000 1.114 100 N CA 1.343 54.434 53.050 0.069 0.000 0.859 100 N CB 0.031 38.549 38.487 0.051 0.000 0.982 100 N HN 1.131 nan 8.380 nan 0.000 0.493 101 H N 1.254 120.351 119.070 0.045 0.000 2.683 101 H HA 0.390 4.946 4.556 0.000 0.000 0.339 101 H C -0.415 174.885 175.328 -0.047 0.000 1.081 101 H CA 0.440 56.502 56.048 0.024 0.000 1.432 101 H CB 0.686 30.500 29.762 0.087 0.000 1.462 101 H HN 0.144 nan 8.280 nan 0.000 0.557 102 K N 6.872 126.865 120.400 -0.678 0.000 2.592 102 K HA 0.254 4.574 4.320 -0.000 0.000 0.212 102 K C -2.599 173.632 176.600 -0.615 0.000 1.013 102 K CA -1.731 54.258 56.287 -0.496 0.000 1.034 102 K CB 1.283 33.652 32.500 -0.218 0.000 1.292 102 K HN 0.564 nan 8.250 nan 0.000 0.521 103 P HA -0.026 nan 4.420 nan 0.000 0.270 103 P C -0.231 176.939 177.300 -0.216 0.000 1.223 103 P CA -0.156 62.677 63.100 -0.445 0.000 0.785 103 P CB 0.566 31.991 31.700 -0.459 0.000 0.923 104 A N 2.162 124.914 122.820 -0.113 0.000 2.429 104 A HA 0.357 4.677 4.320 -0.000 0.000 0.242 104 A C 0.383 177.951 177.584 -0.027 0.000 1.088 104 A CA 0.443 52.449 52.037 -0.052 0.000 0.784 104 A CB -0.172 18.817 19.000 -0.019 0.000 1.038 104 A HN 0.659 nan 8.150 nan 0.000 0.501 105 R N -0.396 120.104 120.500 -0.000 0.000 2.604 105 R HA 0.589 4.929 4.340 -0.000 0.000 0.270 105 R C -1.314 175.012 176.300 0.044 0.000 1.052 105 R CA -0.023 56.090 56.100 0.022 0.000 0.902 105 R CB 1.636 31.920 30.300 -0.026 0.000 1.233 105 R HN 1.231 nan 8.270 nan 0.000 0.455 106 A N 2.344 125.210 122.820 0.075 0.000 2.401 106 A HA 0.732 5.051 4.320 -0.000 0.000 0.310 106 A C -1.374 176.288 177.584 0.129 0.000 1.075 106 A CA -0.640 51.464 52.037 0.112 0.000 0.746 106 A CB 1.607 20.694 19.000 0.145 0.000 1.277 106 A HN 0.823 nan 8.150 nan 0.000 0.425 107 C N 2.649 122.046 119.300 0.162 0.000 2.698 107 C HA 0.996 5.456 4.460 -0.000 0.000 0.309 107 C C -1.483 173.638 174.990 0.219 0.000 1.186 107 C CA -0.829 58.262 59.018 0.122 0.000 1.474 107 C CB 0.275 28.135 27.740 0.201 0.000 2.020 107 C HN 1.508 nan 8.230 nan 0.000 0.474 108 F N 2.556 122.487 119.950 -0.032 0.000 2.799 108 F HA 0.738 5.264 4.527 -0.001 0.000 0.316 108 F C -0.805 174.961 175.800 -0.057 0.000 1.155 108 F CA -0.521 57.446 58.000 -0.056 0.000 0.916 108 F CB 0.546 39.518 39.000 -0.047 0.000 1.294 108 F HN 0.861 nan 8.300 nan 0.000 0.447 109 A N 1.800 124.721 122.820 0.168 0.000 2.260 109 A HA 0.862 5.181 4.320 -0.000 0.000 0.308 109 A C -0.073 177.646 177.584 0.224 0.000 1.254 109 A CA -0.107 51.968 52.037 0.063 0.000 0.874 109 A CB 0.157 19.176 19.000 0.031 0.000 1.153 109 A HN 1.640 nan 8.150 nan 0.000 0.527 110 A N 1.718 124.610 122.820 0.121 0.000 2.287 110 A HA 0.614 4.934 4.320 -0.000 0.000 0.273 110 A C 1.476 179.111 177.584 0.085 0.000 1.091 110 A CA 0.174 52.323 52.037 0.186 0.000 0.817 110 A CB 0.079 19.150 19.000 0.118 0.000 1.069 110 A HN 1.887 nan 8.150 nan 0.000 0.492 111 A N 0.438 123.301 122.820 0.072 0.000 1.902 111 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 111 A C 1.169 178.765 177.584 0.020 0.000 1.181 111 A CA 2.084 54.142 52.037 0.035 0.000 0.623 111 A CB -0.477 18.539 19.000 0.027 0.000 0.818 111 A HN 2.367 nan 8.150 nan 0.000 0.443 112 A N -2.121 120.713 122.820 0.024 0.000 2.608 112 A HA 0.658 4.977 4.320 -0.000 0.000 0.292 112 A C -1.175 176.418 177.584 0.014 0.000 1.066 112 A CA -0.529 51.514 52.037 0.010 0.000 0.676 112 A CB 0.618 19.624 19.000 0.009 0.000 1.277 112 A HN 0.305 nan 8.150 nan 0.000 0.413 113 L N 0.929 122.156 121.223 0.006 0.000 2.341 113 L HA 0.534 4.873 4.340 -0.000 0.000 0.267 113 L C -2.336 174.555 176.870 0.035 0.000 1.009 113 L CA -2.342 52.506 54.840 0.013 0.000 0.819 113 L CB 2.248 44.306 42.059 -0.001 0.000 1.323 113 L HN 0.438 nan 8.230 nan 0.000 0.425 114 P HA -0.046 nan 4.420 nan 0.000 0.261 114 P C -0.426 176.948 177.300 0.124 0.000 1.165 114 P CA 0.356 63.485 63.100 0.049 0.000 0.759 114 P CB 0.185 31.892 31.700 0.012 0.000 0.772 115 K N 2.218 122.690 120.400 0.120 0.000 3.209 115 K HA -0.235 4.085 4.320 -0.000 0.000 0.289 115 K C 0.970 177.691 176.600 0.202 0.000 1.191 115 K CA 0.840 57.249 56.287 0.202 0.000 0.851 115 K CB -2.411 30.260 32.500 0.285 0.000 1.242 115 K HN 0.983 nan 8.250 nan 0.000 0.480 116 G N -0.261 108.585 108.800 0.077 0.000 2.153 116 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 116 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 116 G C 0.310 175.125 174.900 -0.141 0.000 0.994 116 G CA 0.683 45.763 45.100 -0.034 0.000 0.698 116 G HN 0.961 nan 8.290 nan 0.000 0.521 117 A N -0.620 122.191 122.820 -0.014 0.000 2.555 117 A HA 0.551 4.870 4.320 -0.000 0.000 0.233 117 A C 1.515 179.048 177.584 -0.084 0.000 1.060 117 A CA 0.753 52.772 52.037 -0.030 0.000 0.759 117 A CB 0.211 19.358 19.000 0.245 0.000 0.995 117 A HN 0.846 nan 8.150 nan 0.000 0.506 118 L N 1.665 122.822 121.223 -0.109 0.000 2.529 118 L HA 0.205 4.545 4.340 -0.000 0.000 0.223 118 L C 0.344 177.165 176.870 -0.081 0.000 1.113 118 L CA 0.452 55.239 54.840 -0.089 0.000 0.861 118 L CB -0.025 41.983 42.059 -0.084 0.000 1.012 118 L HN 0.529 nan 8.230 nan 0.000 0.461 119 V N -0.348 119.535 119.914 -0.052 0.000 3.000 119 V HA 0.419 4.538 4.120 -0.000 0.000 0.300 119 V C -1.847 174.222 176.094 -0.042 0.000 1.251 119 V CA -0.453 61.781 62.300 -0.111 0.000 0.972 119 V CB 2.692 34.463 31.823 -0.087 0.000 1.065 119 V HN 0.187 nan 8.190 nan 0.000 0.431 120 E N 3.821 123.959 120.200 -0.104 0.000 2.292 120 E HA 0.775 5.125 4.350 -0.000 0.000 0.272 120 E C -2.124 174.454 176.600 -0.036 0.000 0.881 120 E CA -0.599 55.781 56.400 -0.033 0.000 0.754 120 E CB 2.511 32.187 29.700 -0.040 0.000 1.201 120 E HN 0.600 nan 8.360 nan 0.000 0.425 121 V N 4.148 124.101 119.914 0.064 0.000 2.577 121 V HA 0.302 4.422 4.120 -0.000 0.000 0.303 121 V C -0.619 175.556 176.094 0.135 0.000 1.042 121 V CA -0.720 61.662 62.300 0.136 0.000 0.872 121 V CB 1.683 33.671 31.823 0.274 0.000 0.998 121 V HN 0.742 nan 8.190 nan 0.000 0.423 122 E N 3.782 124.065 120.200 0.138 0.000 2.281 122 E HA 0.886 5.235 4.350 -0.000 0.000 0.262 122 E C -0.692 176.009 176.600 0.169 0.000 0.933 122 E CA -0.768 55.716 56.400 0.141 0.000 0.809 122 E CB 2.423 32.199 29.700 0.126 0.000 1.242 122 E HN 0.783 nan 8.360 nan 0.000 0.418 123 C N -0.571 118.821 119.300 0.153 0.000 3.320 123 C HA 0.789 5.249 4.460 -0.000 0.000 0.335 123 C C -1.182 173.859 174.990 0.085 0.000 1.430 123 C CA -0.898 58.206 59.018 0.143 0.000 1.271 123 C CB -0.214 27.638 27.740 0.186 0.000 1.609 123 C HN 0.829 nan 8.230 nan 0.000 0.457 124 I N 1.574 122.161 120.570 0.028 0.000 2.569 124 I HA 0.807 4.977 4.170 -0.000 0.000 0.296 124 I C 0.397 176.468 176.117 -0.076 0.000 1.028 124 I CA -0.223 61.004 61.300 -0.122 0.000 1.082 124 I CB 1.933 39.806 38.000 -0.212 0.000 1.264 124 I HN 1.204 nan 8.210 nan 0.000 0.429 125 A N 2.789 125.533 122.820 -0.127 0.000 2.594 125 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 125 A C -0.693 176.840 177.584 -0.085 0.000 1.105 125 A CA -0.581 51.423 52.037 -0.055 0.000 0.694 125 A CB 1.852 20.850 19.000 -0.004 0.000 1.291 125 A HN 0.546 nan 8.150 nan 0.000 0.410 126 T N 0.562 115.088 114.554 -0.047 0.000 2.918 126 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 126 T C 0.269 174.952 174.700 -0.028 0.000 1.001 126 T CA -0.397 61.678 62.100 -0.040 0.000 1.041 126 T CB 0.015 68.869 68.868 -0.023 0.000 1.028 126 T HN 0.475 nan 8.240 nan 0.000 0.511 127 L N 0.000 121.213 121.223 -0.017 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 127 L CB 0.000 42.060 42.059 0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502