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 1c1f_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGLQVKNFDF TVGKFLTVGG FINNSPQRFS VNVGESMNSL SLHLDHRFNY DATA SEQUENCE GADQNTIVMN STLKGDNGWE TEQRSTNFTL SAGQYFEITL SYDINKFYID DATA SEQUENCE ILDGPNLEFP NRYSKEFLPF LSLAGDARLT LVKLE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.016 3.960 0.093 0.000 0.244 2 G C 0.000 174.936 174.900 0.059 0.000 0.946 2 G CA 0.000 45.130 45.100 0.051 0.000 0.502 3 G N -1.014 107.812 108.800 0.043 0.000 2.612 3 G HA2 0.409 4.425 3.960 0.093 0.000 0.686 3 G HA3 0.409 4.425 3.960 0.093 0.000 0.686 3 G C -1.439 173.475 174.900 0.023 0.000 1.274 3 G CA -0.110 45.010 45.100 0.033 0.000 0.849 3 G HN 1.979 nan 8.290 nan 0.000 0.595 4 L N -0.250 120.978 121.223 0.008 0.000 2.381 4 L HA 0.827 5.223 4.340 0.093 0.000 0.274 4 L C -0.101 176.771 176.870 0.003 0.000 0.988 4 L CA -0.897 53.942 54.840 -0.001 0.000 0.824 4 L CB 2.013 44.060 42.059 -0.020 0.000 1.263 4 L HN 0.887 nan 8.230 nan 0.000 0.410 5 Q N 3.393 123.200 119.800 0.012 0.000 2.322 5 Q HA 0.488 4.884 4.340 0.093 0.000 0.256 5 Q C -1.556 174.436 176.000 -0.014 0.000 0.960 5 Q CA -0.182 55.637 55.803 0.027 0.000 0.934 5 Q CB 1.220 29.987 28.738 0.047 0.000 1.200 5 Q HN 0.520 nan 8.270 nan 0.000 0.435 6 V N 6.576 126.470 119.914 -0.033 0.000 2.294 6 V HA 0.172 4.348 4.120 0.093 0.000 0.272 6 V C 1.279 177.347 176.094 -0.043 0.000 1.027 6 V CA -0.483 61.731 62.300 -0.144 0.000 0.823 6 V CB 0.977 32.572 31.823 -0.381 0.000 1.030 6 V HN 0.904 nan 8.190 nan 0.000 0.457 7 K N 3.785 124.174 120.400 -0.019 0.000 2.063 7 K HA -0.204 4.171 4.320 0.093 0.000 0.208 7 K C 1.401 178.061 176.600 0.101 0.000 1.048 7 K CA 2.176 58.494 56.287 0.051 0.000 0.928 7 K CB 0.162 32.681 32.500 0.031 0.000 0.713 7 K HN 0.693 nan 8.250 nan 0.000 0.442 8 N N -0.524 118.214 118.700 0.064 0.000 2.459 8 N HA -0.066 4.730 4.740 0.093 0.000 0.181 8 N C -0.368 175.381 175.510 0.398 0.000 1.046 8 N CA 0.468 53.620 53.050 0.170 0.000 0.904 8 N CB 0.099 38.664 38.487 0.130 0.000 0.964 8 N HN -0.001 nan 8.380 nan 0.000 0.444 9 F N 1.765 121.787 119.950 0.120 0.000 2.368 9 F HA 0.236 4.817 4.527 0.091 0.000 0.362 9 F C 0.074 176.016 175.800 0.236 0.000 1.137 9 F CA -1.452 56.636 58.000 0.147 0.000 1.161 9 F CB 0.004 39.064 39.000 0.099 0.000 1.265 9 F HN -0.107 nan 8.300 nan 0.000 0.530 10 D N 4.062 124.718 120.400 0.427 0.000 2.443 10 D HA 0.030 4.725 4.640 0.093 0.000 0.221 10 D C -0.359 176.231 176.300 0.483 0.000 1.097 10 D CA -0.213 54.102 54.000 0.525 0.000 0.865 10 D CB 1.038 42.068 40.800 0.383 0.000 1.034 10 D HN 0.139 nan 8.370 nan 0.000 0.511 11 F N 3.913 124.016 119.950 0.255 0.000 2.567 11 F HA 0.127 4.704 4.527 0.084 0.000 0.352 11 F C 0.470 176.427 175.800 0.263 0.000 1.229 11 F CA -0.893 57.203 58.000 0.160 0.000 1.228 11 F CB -0.536 38.514 39.000 0.083 0.000 1.568 11 F HN 0.021 nan 8.300 nan 0.000 0.634 12 T N 0.625 115.270 114.554 0.152 0.000 2.923 12 T HA 0.569 4.975 4.350 0.093 0.000 0.281 12 T C 0.015 174.391 174.700 -0.539 0.000 0.995 12 T CA -0.937 61.144 62.100 -0.031 0.000 0.985 12 T CB 1.191 70.108 68.868 0.081 0.000 1.114 12 T HN 0.069 nan 8.240 nan 0.000 0.548 13 V N 1.743 121.203 119.914 -0.756 0.000 2.584 13 V HA 0.358 4.533 4.120 0.093 0.000 0.303 13 V C 1.802 177.591 176.094 -0.510 0.000 1.035 13 V CA 1.745 63.479 62.300 -0.943 0.000 1.172 13 V CB -0.283 31.184 31.823 -0.594 0.000 0.896 13 V HN 1.458 nan 8.190 nan 0.000 0.486 14 G N 3.852 112.350 108.800 -0.505 0.000 2.234 14 G HA2 -0.182 3.833 3.960 0.093 0.000 0.235 14 G HA3 -0.182 3.833 3.960 0.093 0.000 0.235 14 G C 0.245 174.963 174.900 -0.303 0.000 0.997 14 G CA -0.132 44.777 45.100 -0.318 0.000 0.623 14 G HN 0.549 nan 8.290 nan 0.000 0.514 15 K N 0.062 120.314 120.400 -0.246 0.000 2.118 15 K HA 0.660 5.035 4.320 0.093 0.000 0.264 15 K C -0.689 175.806 176.600 -0.176 0.000 1.000 15 K CA -0.479 55.792 56.287 -0.028 0.000 0.929 15 K CB 0.708 33.319 32.500 0.185 0.000 1.021 15 K HN 0.112 nan 8.250 nan 0.000 0.463 16 F N 1.684 121.727 119.950 0.155 0.000 2.375 16 F HA 0.265 4.848 4.527 0.092 0.000 0.361 16 F C 0.076 175.877 175.800 0.001 0.000 1.117 16 F CA -1.038 57.042 58.000 0.134 0.000 1.037 16 F CB 0.992 40.028 39.000 0.060 0.000 1.192 16 F HN 0.182 nan 8.300 nan 0.000 0.452 17 L N 4.033 125.265 121.223 0.015 0.000 2.257 17 L HA 0.578 4.974 4.340 0.093 0.000 0.290 17 L C -0.260 176.543 176.870 -0.111 0.000 1.044 17 L CA 0.271 54.938 54.840 -0.288 0.000 0.810 17 L CB 0.938 42.436 42.059 -0.935 0.000 1.193 17 L HN 0.512 nan 8.230 nan 0.000 0.425 18 T N 5.139 119.644 114.554 -0.080 0.000 2.771 18 T HA 0.583 4.988 4.350 0.093 0.000 0.281 18 T C -0.487 174.179 174.700 -0.057 0.000 0.982 18 T CA -0.437 61.645 62.100 -0.031 0.000 0.978 18 T CB 1.339 70.204 68.868 -0.005 0.000 0.930 18 T HN 0.528 nan 8.240 nan 0.000 0.447 19 V N 0.946 120.836 119.914 -0.039 0.000 2.547 19 V HA 1.042 5.217 4.120 0.093 0.000 0.299 19 V C 0.187 176.167 176.094 -0.191 0.000 1.040 19 V CA -0.637 61.632 62.300 -0.052 0.000 0.913 19 V CB 1.347 33.195 31.823 0.040 0.000 0.992 19 V HN 0.968 nan 8.190 nan 0.000 0.449 20 G N 1.122 109.714 108.800 -0.348 0.000 2.574 20 G HA2 0.936 4.951 3.960 0.093 0.000 0.299 20 G HA3 0.936 4.951 3.960 0.093 0.000 0.299 20 G C -0.364 173.963 174.900 -0.956 0.000 1.298 20 G CA -0.286 44.336 45.100 -0.796 0.000 0.952 20 G HN 1.616 nan 8.290 nan 0.000 0.477 21 G N -1.159 106.629 108.800 -1.687 0.000 2.335 21 G HA2 0.499 4.515 3.960 0.093 0.000 0.291 21 G HA3 0.499 4.515 3.960 0.093 0.000 0.291 21 G C -2.032 172.178 174.900 -1.151 0.000 1.261 21 G CA -0.779 43.735 45.100 -0.977 0.000 0.871 21 G HN 0.583 nan 8.290 nan 0.000 0.491 22 F N 0.296 120.160 119.950 -0.143 0.000 2.507 22 F HA 0.641 5.223 4.527 0.090 0.000 0.325 22 F C 0.601 176.387 175.800 -0.024 0.000 1.116 22 F CA -0.635 57.357 58.000 -0.013 0.000 0.930 22 F CB 2.055 41.058 39.000 0.005 0.000 1.146 22 F HN 0.244 nan 8.300 nan 0.000 0.447 23 I N 3.306 123.912 120.570 0.060 0.000 2.519 23 I HA 0.116 4.342 4.170 0.093 0.000 0.287 23 I C 0.164 176.227 176.117 -0.090 0.000 1.047 23 I CA -0.504 60.674 61.300 -0.204 0.000 1.381 23 I CB 0.455 38.282 38.000 -0.289 0.000 1.417 23 I HN 0.524 nan 8.210 nan 0.000 0.540 24 N N 4.471 123.090 118.700 -0.136 0.000 2.381 24 N HA 0.061 4.857 4.740 0.093 0.000 0.241 24 N C -0.456 174.982 175.510 -0.120 0.000 1.279 24 N CA 0.007 53.002 53.050 -0.091 0.000 0.896 24 N CB 0.084 38.524 38.487 -0.079 0.000 1.118 24 N HN 0.518 nan 8.380 nan 0.000 0.438 25 N N -0.331 118.325 118.700 -0.074 0.000 2.508 25 N HA 0.062 4.857 4.740 0.093 0.000 0.264 25 N C -0.213 175.248 175.510 -0.081 0.000 1.216 25 N CA -0.084 52.924 53.050 -0.070 0.000 0.943 25 N CB 0.358 38.822 38.487 -0.038 0.000 1.113 25 N HN 0.344 nan 8.380 nan 0.000 0.447 26 S N -0.427 115.225 115.700 -0.080 0.000 3.550 26 S HA -0.112 4.414 4.470 0.093 0.000 0.372 26 S C -2.264 172.289 174.600 -0.078 0.000 0.966 26 S CA -0.004 58.161 58.200 -0.060 0.000 1.229 26 S CB -1.793 61.392 63.200 -0.024 0.000 0.917 26 S HN 0.601 nan 8.310 nan 0.000 0.496 27 P HA 0.259 nan 4.420 nan 0.000 0.277 27 P C 0.610 177.915 177.300 0.008 0.000 1.240 27 P CA -0.461 62.541 63.100 -0.163 0.000 0.798 27 P CB 1.050 32.462 31.700 -0.480 0.000 0.979 28 Q N 1.520 121.387 119.800 0.112 0.000 2.263 28 Q HA 0.079 4.475 4.340 0.093 0.000 0.196 28 Q C 0.425 176.611 176.000 0.310 0.000 0.965 28 Q CA 0.508 56.442 55.803 0.219 0.000 0.851 28 Q CB 0.459 29.323 28.738 0.210 0.000 0.948 28 Q HN 0.551 nan 8.270 nan 0.000 0.516 29 R N -1.256 119.403 120.500 0.265 0.000 2.709 29 R HA 0.413 4.809 4.340 0.093 0.000 0.270 29 R C -1.646 174.823 176.300 0.281 0.000 1.038 29 R CA -0.801 55.468 56.100 0.282 0.000 0.872 29 R CB 0.548 30.811 30.300 -0.063 0.000 1.259 29 R HN 0.103 nan 8.270 nan 0.000 0.473 30 F N -0.479 119.517 119.950 0.076 0.000 2.631 30 F HA 0.781 5.361 4.527 0.088 0.000 0.308 30 F C -1.487 174.257 175.800 -0.093 0.000 1.097 30 F CA -0.646 57.342 58.000 -0.020 0.000 0.952 30 F CB 2.222 41.190 39.000 -0.052 0.000 1.307 30 F HN 0.819 nan 8.300 nan 0.000 0.450 31 S N 1.538 117.095 115.700 -0.238 0.000 2.568 31 S HA 0.877 5.402 4.470 0.093 0.000 0.293 31 S C -1.496 173.004 174.600 -0.167 0.000 1.089 31 S CA -0.813 57.140 58.200 -0.413 0.000 0.945 31 S CB 1.716 64.676 63.200 -0.400 0.000 1.077 31 S HN 0.782 nan 8.310 nan 0.000 0.485 32 V N 2.654 122.426 119.914 -0.237 0.000 2.435 32 V HA 0.531 4.707 4.120 0.093 0.000 0.290 32 V C -0.695 175.354 176.094 -0.076 0.000 1.030 32 V CA -0.718 61.540 62.300 -0.070 0.000 0.881 32 V CB 1.284 33.078 31.823 -0.048 0.000 0.983 32 V HN 0.929 nan 8.190 nan 0.000 0.445 33 N N 3.474 122.187 118.700 0.021 0.000 2.399 33 N HA 0.599 5.394 4.740 0.093 0.000 0.284 33 N C -1.038 174.533 175.510 0.101 0.000 1.025 33 N CA -0.281 52.829 53.050 0.100 0.000 0.885 33 N CB 2.715 41.343 38.487 0.235 0.000 1.339 33 N HN 0.550 nan 8.380 nan 0.000 0.487 34 V N -1.232 118.736 119.914 0.089 0.000 2.735 34 V HA 1.060 5.236 4.120 0.093 0.000 0.310 34 V C 0.401 176.594 176.094 0.165 0.000 1.061 34 V CA -0.449 61.937 62.300 0.143 0.000 0.913 34 V CB 1.349 33.273 31.823 0.167 0.000 1.005 34 V HN 0.817 nan 8.190 nan 0.000 0.428 35 G N 2.757 111.699 108.800 0.236 0.000 2.485 35 G HA2 0.364 4.380 3.960 0.093 0.000 0.182 35 G HA3 0.364 4.380 3.960 0.093 0.000 0.182 35 G C -0.314 174.675 174.900 0.147 0.000 1.172 35 G CA 0.275 45.471 45.100 0.160 0.000 0.996 35 G HN 0.558 nan 8.290 nan 0.000 0.496 36 E N -0.295 119.928 120.200 0.039 0.000 2.201 36 E HA 0.237 4.643 4.350 0.093 0.000 0.193 36 E C 1.239 177.730 176.600 -0.181 0.000 0.957 36 E CA 1.345 57.739 56.400 -0.011 0.000 0.858 36 E CB 0.768 30.443 29.700 -0.042 0.000 0.816 36 E HN 0.720 nan 8.360 nan 0.000 0.475 37 S N -1.317 114.102 115.700 -0.468 0.000 2.727 37 S HA 0.342 4.868 4.470 0.093 0.000 0.278 37 S C 0.652 174.609 174.600 -1.072 0.000 1.186 37 S CA -0.659 56.934 58.200 -1.012 0.000 0.836 37 S CB 0.508 63.401 63.200 -0.511 0.000 1.186 37 S HN -0.082 nan 8.310 nan 0.000 0.499 38 M N 0.966 120.021 119.600 -0.909 0.000 2.358 38 M HA 0.019 4.555 4.480 0.093 0.000 0.264 38 M C 1.108 177.268 176.300 -0.233 0.000 1.064 38 M CA 1.404 56.511 55.300 -0.321 0.000 1.093 38 M CB -0.912 31.624 32.600 -0.106 0.000 1.401 38 M HN 0.670 nan 8.290 nan 0.000 0.440 39 N N -0.567 117.965 118.700 -0.280 0.000 2.392 39 N HA 0.027 4.822 4.740 0.093 0.000 0.177 39 N C -0.102 175.247 175.510 -0.270 0.000 1.066 39 N CA 0.158 53.055 53.050 -0.255 0.000 0.895 39 N CB 0.635 38.992 38.487 -0.217 0.000 0.988 39 N HN -0.022 nan 8.380 nan 0.000 0.457 40 S N 0.551 116.103 115.700 -0.247 0.000 2.664 40 S HA 0.461 4.987 4.470 0.093 0.000 0.262 40 S C -1.434 173.092 174.600 -0.123 0.000 1.229 40 S CA -0.644 57.426 58.200 -0.218 0.000 1.151 40 S CB -0.192 62.877 63.200 -0.219 0.000 1.054 40 S HN 0.044 nan 8.310 nan 0.000 0.483 41 L N 3.775 124.963 121.223 -0.058 0.000 2.325 41 L HA 0.478 4.873 4.340 0.093 0.000 0.281 41 L C 1.132 178.122 176.870 0.199 0.000 1.004 41 L CA -0.588 54.294 54.840 0.071 0.000 0.823 41 L CB 1.929 44.043 42.059 0.093 0.000 1.236 41 L HN 0.494 nan 8.230 nan 0.000 0.415 42 S N 2.702 118.522 115.700 0.201 0.000 2.406 42 S HA 0.071 4.597 4.470 0.093 0.000 0.228 42 S C 0.139 174.695 174.600 -0.073 0.000 1.020 42 S CA 0.657 58.995 58.200 0.230 0.000 0.965 42 S CB 0.026 63.386 63.200 0.266 0.000 0.798 42 S HN 0.422 nan 8.310 nan 0.000 0.488 43 L N 0.952 122.044 121.223 -0.219 0.000 2.505 43 L HA 0.524 4.920 4.340 0.093 0.000 0.266 43 L C -1.427 175.343 176.870 -0.167 0.000 0.954 43 L CA -0.548 54.043 54.840 -0.414 0.000 0.852 43 L CB 1.832 43.377 42.059 -0.857 0.000 1.282 43 L HN 0.101 nan 8.230 nan 0.000 0.403 44 H N 4.691 123.601 119.070 -0.268 0.000 2.708 44 H HA 0.644 5.254 4.556 0.090 0.000 0.320 44 H C -1.795 173.321 175.328 -0.353 0.000 0.991 44 H CA -0.562 55.386 56.048 -0.166 0.000 1.243 44 H CB 1.537 31.330 29.762 0.052 0.000 1.446 44 H HN 0.664 nan 8.280 nan 0.000 0.502 45 L N 5.149 126.005 121.223 -0.611 0.000 2.301 45 L HA 0.384 4.779 4.340 0.093 0.000 0.278 45 L C -1.169 175.266 176.870 -0.725 0.000 1.022 45 L CA -0.410 54.069 54.840 -0.602 0.000 0.854 45 L CB 0.914 42.726 42.059 -0.412 0.000 1.226 45 L HN 0.678 nan 8.230 nan 0.000 0.429 46 D N 2.370 122.298 120.400 -0.787 0.000 2.329 46 D HA 0.272 4.967 4.640 0.093 0.000 0.232 46 D C -0.918 175.039 176.300 -0.573 0.000 1.088 46 D CA -0.098 53.475 54.000 -0.710 0.000 0.835 46 D CB 0.612 41.018 40.800 -0.658 0.000 1.078 46 D HN 0.507 nan 8.370 nan 0.000 0.495 47 H N 2.688 121.376 119.070 -0.637 0.000 2.705 47 H HA 0.362 4.973 4.556 0.091 0.000 0.291 47 H C -0.035 175.210 175.328 -0.139 0.000 1.085 47 H CA -0.189 55.628 56.048 -0.385 0.000 1.357 47 H CB 0.518 29.910 29.762 -0.616 0.000 1.419 47 H HN 0.059 nan 8.280 nan 0.000 0.462 48 R N 4.118 124.600 120.500 -0.029 0.000 2.215 48 R HA 0.143 4.539 4.340 0.093 0.000 0.337 48 R C 0.013 176.203 176.300 -0.183 0.000 1.010 48 R CA -0.279 55.794 56.100 -0.045 0.000 0.871 48 R CB 0.530 30.767 30.300 -0.106 0.000 1.134 48 R HN 0.575 nan 8.270 nan 0.000 0.477 49 F N 1.019 121.000 119.950 0.051 0.000 2.074 49 F HA -0.055 4.526 4.527 0.091 0.000 0.293 49 F C 1.175 176.932 175.800 -0.071 0.000 1.116 49 F CA 0.868 58.848 58.000 -0.033 0.000 1.212 49 F CB 0.150 39.228 39.000 0.129 0.000 0.998 49 F HN 0.405 nan 8.300 nan 0.000 0.471 50 N N -1.232 117.608 118.700 0.234 0.000 2.701 50 N HA 0.056 4.851 4.740 0.093 0.000 0.258 50 N C -1.992 173.640 175.510 0.204 0.000 1.262 50 N CA -0.353 52.783 53.050 0.142 0.000 0.780 50 N CB 0.029 38.591 38.487 0.125 0.000 1.380 50 N HN 0.126 nan 8.380 nan 0.000 0.548 51 Y N 3.813 124.113 120.300 0.000 0.000 2.535 51 Y HA 0.504 5.111 4.550 0.095 0.000 0.351 51 Y C 0.986 176.872 175.900 -0.024 0.000 1.050 51 Y CA 0.417 58.515 58.100 -0.003 0.000 1.168 51 Y CB 0.268 38.724 38.460 -0.007 0.000 1.116 51 Y HN 0.753 nan 8.280 nan 0.000 0.654 52 G N 2.265 110.970 108.800 -0.158 0.000 2.602 52 G HA2 -0.431 3.584 3.960 0.093 0.000 0.310 52 G HA3 -0.431 3.584 3.960 0.093 0.000 0.310 52 G C 1.295 176.145 174.900 -0.084 0.000 1.183 52 G CA 0.657 45.658 45.100 -0.165 0.000 0.979 52 G HN 1.202 nan 8.290 nan 0.000 0.545 53 A N -0.250 122.525 122.820 -0.076 0.000 2.119 53 A HA 0.287 4.663 4.320 0.093 0.000 0.217 53 A C 0.963 178.526 177.584 -0.033 0.000 1.153 53 A CA 1.844 53.853 52.037 -0.047 0.000 0.692 53 A CB -0.118 18.857 19.000 -0.042 0.000 0.799 53 A HN 0.537 nan 8.150 nan 0.000 0.458 54 D N 1.496 121.894 120.400 -0.004 0.000 2.347 54 D HA 0.352 5.048 4.640 0.093 0.000 0.235 54 D C -0.458 175.817 176.300 -0.041 0.000 1.149 54 D CA 0.274 54.266 54.000 -0.013 0.000 0.850 54 D CB 0.843 41.669 40.800 0.044 0.000 1.061 54 D HN 0.177 nan 8.370 nan 0.000 0.487 55 Q N 1.909 121.640 119.800 -0.116 0.000 2.325 55 Q HA 0.221 4.616 4.340 0.093 0.000 0.270 55 Q C -0.132 175.658 176.000 -0.349 0.000 1.020 55 Q CA -0.624 55.078 55.803 -0.169 0.000 0.785 55 Q CB 1.512 30.183 28.738 -0.111 0.000 1.259 55 Q HN 0.313 nan 8.270 nan 0.000 0.452 56 N N 1.353 119.654 118.700 -0.665 0.000 2.689 56 N HA -0.144 4.652 4.740 0.093 0.000 0.263 56 N C -0.990 173.934 175.510 -0.976 0.000 0.987 56 N CA 1.097 53.263 53.050 -1.474 0.000 0.782 56 N CB -0.832 37.037 38.487 -1.030 0.000 0.903 56 N HN 0.471 nan 8.380 nan 0.000 0.547 57 T N 0.591 114.776 114.554 -0.615 0.000 2.876 57 T HA 0.603 5.009 4.350 0.093 0.000 0.289 57 T C 0.868 175.509 174.700 -0.098 0.000 1.014 57 T CA -0.573 61.399 62.100 -0.214 0.000 0.986 57 T CB 1.913 70.680 68.868 -0.167 0.000 1.021 57 T HN 0.083 nan 8.240 nan 0.000 0.458 58 I N 2.611 123.121 120.570 -0.100 0.000 2.365 58 I HA 0.449 4.675 4.170 0.093 0.000 0.291 58 I C -0.439 175.515 176.117 -0.271 0.000 1.004 58 I CA -0.751 60.357 61.300 -0.320 0.000 1.311 58 I CB 1.207 38.955 38.000 -0.419 0.000 1.401 58 I HN 0.215 nan 8.210 nan 0.000 0.491 59 V N 7.398 127.117 119.914 -0.325 0.000 2.540 59 V HA 0.489 4.665 4.120 0.093 0.000 0.302 59 V C -0.091 175.794 176.094 -0.349 0.000 1.035 59 V CA -0.553 61.587 62.300 -0.267 0.000 0.873 59 V CB 1.898 33.581 31.823 -0.233 0.000 0.992 59 V HN 0.657 nan 8.190 nan 0.000 0.428 60 M N 4.539 123.948 119.600 -0.318 0.000 2.393 60 M HA 0.586 5.122 4.480 0.093 0.000 0.316 60 M C -0.516 175.536 176.300 -0.414 0.000 1.087 60 M CA -0.271 54.710 55.300 -0.533 0.000 0.937 60 M CB 2.094 34.246 32.600 -0.746 0.000 1.668 60 M HN 0.689 nan 8.290 nan 0.000 0.438 61 N N 0.032 118.484 118.700 -0.413 0.000 3.277 61 N HA 0.632 5.428 4.740 0.093 0.000 0.278 61 N C -1.890 173.728 175.510 0.179 0.000 1.544 61 N CA -0.407 52.671 53.050 0.046 0.000 0.869 61 N CB 2.075 40.633 38.487 0.119 0.000 1.584 61 N HN 0.756 nan 8.380 nan 0.000 0.564 62 S N -1.464 114.493 115.700 0.428 0.000 2.638 62 S HA 0.804 5.329 4.470 0.093 0.000 0.274 62 S C -1.168 173.628 174.600 0.327 0.000 1.157 62 S CA -0.553 57.884 58.200 0.395 0.000 0.826 62 S CB 1.940 65.370 63.200 0.383 0.000 1.139 62 S HN 0.639 nan 8.310 nan 0.000 0.474 63 T N 0.113 114.738 114.554 0.117 0.000 2.942 63 T HA 0.514 4.920 4.350 0.093 0.000 0.327 63 T C -0.657 173.929 174.700 -0.191 0.000 1.360 63 T CA -0.674 61.330 62.100 -0.160 0.000 1.055 63 T CB 1.084 69.481 68.868 -0.786 0.000 1.261 63 T HN 0.633 nan 8.240 nan 0.000 0.485 64 L N 2.627 123.714 121.223 -0.228 0.000 2.664 64 L HA 0.444 4.840 4.340 0.093 0.000 0.233 64 L C 1.315 178.031 176.870 -0.256 0.000 1.113 64 L CA 0.099 54.758 54.840 -0.302 0.000 0.896 64 L CB 0.148 42.016 42.059 -0.319 0.000 1.163 64 L HN 0.508 nan 8.230 nan 0.000 0.497 65 K N 0.432 120.669 120.400 -0.271 0.000 2.934 65 K HA 0.350 4.726 4.320 0.093 0.000 0.210 65 K C 0.746 177.159 176.600 -0.310 0.000 1.122 65 K CA 0.262 56.404 56.287 -0.241 0.000 1.033 65 K CB 1.343 33.736 32.500 -0.178 0.000 0.779 65 K HN 0.159 nan 8.250 nan 0.000 0.459 66 G N 2.392 110.955 108.800 -0.396 0.000 2.611 66 G HA2 -0.426 3.589 3.960 0.093 0.000 0.301 66 G HA3 -0.426 3.589 3.960 0.093 0.000 0.301 66 G C 0.595 175.083 174.900 -0.687 0.000 1.233 66 G CA 0.853 45.681 45.100 -0.453 0.000 0.993 66 G HN 0.456 nan 8.290 nan 0.000 0.553 67 D N 0.764 120.934 120.400 -0.382 0.000 2.310 67 D HA 0.008 4.704 4.640 0.093 0.000 0.212 67 D C 1.862 178.039 176.300 -0.205 0.000 0.965 67 D CA 1.272 55.132 54.000 -0.234 0.000 0.879 67 D CB -0.108 40.710 40.800 0.029 0.000 0.921 67 D HN 0.316 nan 8.370 nan 0.000 0.510 68 N N -0.786 117.782 118.700 -0.219 0.000 2.235 68 N HA 0.153 4.948 4.740 0.093 0.000 0.209 68 N C 0.819 176.247 175.510 -0.138 0.000 1.122 68 N CA 0.197 53.182 53.050 -0.110 0.000 0.845 68 N CB 1.420 39.865 38.487 -0.071 0.000 1.004 68 N HN 0.118 nan 8.380 nan 0.000 0.499 69 G N -0.650 107.979 108.800 -0.285 0.000 3.839 69 G HA2 0.094 4.110 3.960 0.093 0.000 0.286 69 G HA3 0.094 4.110 3.960 0.093 0.000 0.286 69 G C -0.428 174.393 174.900 -0.132 0.000 1.005 69 G CA -0.485 44.501 45.100 -0.189 0.000 0.824 69 G HN 0.106 nan 8.290 nan 0.000 0.489 70 W N 1.892 123.185 121.300 -0.012 0.000 2.295 70 W HA 0.290 5.004 4.660 0.090 0.000 0.335 70 W C 0.953 177.488 176.519 0.026 0.000 1.351 70 W CA -0.374 56.966 57.345 -0.007 0.000 1.273 70 W CB 0.850 30.290 29.460 -0.034 0.000 1.214 70 W HN 0.164 nan 8.180 nan 0.000 0.563 71 E N 0.830 121.232 120.200 0.336 0.000 3.388 71 E HA 0.208 4.614 4.350 0.093 0.000 0.271 71 E C -0.172 176.536 176.600 0.181 0.000 0.808 71 E CA -0.745 55.783 56.400 0.214 0.000 1.710 71 E CB 0.122 29.941 29.700 0.198 0.000 1.831 71 E HN 0.112 nan 8.360 nan 0.000 0.541 72 T N 2.416 117.051 114.554 0.135 0.000 2.784 72 T HA 0.046 4.452 4.350 0.093 0.000 0.291 72 T C -0.288 174.498 174.700 0.143 0.000 0.942 72 T CA 0.219 62.380 62.100 0.103 0.000 1.161 72 T CB -0.025 68.876 68.868 0.055 0.000 0.885 72 T HN 0.184 nan 8.240 nan 0.000 0.534 73 E N 3.168 123.430 120.200 0.102 0.000 2.373 73 E HA 0.135 4.541 4.350 0.093 0.000 0.267 73 E C 0.125 176.782 176.600 0.094 0.000 1.032 73 E CA -0.197 56.252 56.400 0.083 0.000 0.889 73 E CB 0.756 30.459 29.700 0.006 0.000 0.984 73 E HN 0.551 nan 8.360 nan 0.000 0.425 74 Q N 2.306 122.180 119.800 0.124 0.000 2.333 74 Q HA 0.451 4.846 4.340 0.093 0.000 0.267 74 Q C -0.631 175.374 176.000 0.008 0.000 1.012 74 Q CA -0.568 55.298 55.803 0.104 0.000 0.824 74 Q CB 2.191 31.075 28.738 0.242 0.000 1.290 74 Q HN 0.299 nan 8.270 nan 0.000 0.449 75 R N 0.540 121.031 120.500 -0.014 0.000 2.803 75 R HA 0.649 5.045 4.340 0.093 0.000 0.276 75 R C -0.987 175.285 176.300 -0.047 0.000 0.978 75 R CA -0.543 55.523 56.100 -0.056 0.000 0.939 75 R CB 2.315 32.582 30.300 -0.054 0.000 1.179 75 R HN 0.479 nan 8.270 nan 0.000 0.472 76 S N -0.521 115.138 115.700 -0.068 0.000 2.547 76 S HA 0.253 4.778 4.470 0.093 0.000 0.281 76 S C 0.175 174.755 174.600 -0.034 0.000 1.118 76 S CA -0.646 57.527 58.200 -0.046 0.000 0.947 76 S CB 1.494 64.661 63.200 -0.055 0.000 1.053 76 S HN 0.708 nan 8.310 nan 0.000 0.482 77 T N 0.611 115.158 114.554 -0.012 0.000 3.105 77 T HA 0.230 4.636 4.350 0.093 0.000 0.253 77 T C 0.469 175.199 174.700 0.051 0.000 1.047 77 T CA -0.218 61.883 62.100 0.002 0.000 0.944 77 T CB -0.443 68.413 68.868 -0.019 0.000 1.016 77 T HN 0.418 nan 8.240 nan 0.000 0.544 78 N N 1.732 120.459 118.700 0.046 0.000 3.050 78 N HA 0.170 4.966 4.740 0.093 0.000 0.289 78 N C -1.437 174.127 175.510 0.090 0.000 1.209 78 N CA -0.910 52.174 53.050 0.057 0.000 1.154 78 N CB -0.956 37.547 38.487 0.027 0.000 1.444 78 N HN 0.441 nan 8.380 nan 0.000 0.529 79 F N 1.158 121.075 119.950 -0.054 0.000 2.391 79 F HA 0.243 4.826 4.527 0.093 0.000 0.359 79 F C 1.485 177.277 175.800 -0.013 0.000 1.122 79 F CA -0.273 57.694 58.000 -0.055 0.000 1.120 79 F CB 1.020 39.951 39.000 -0.116 0.000 1.142 79 F HN 0.241 nan 8.300 nan 0.000 0.483 80 T N 3.021 117.499 114.554 -0.127 0.000 3.003 80 T HA 0.346 4.751 4.350 0.093 0.000 0.261 80 T C 0.538 175.189 174.700 -0.082 0.000 1.003 80 T CA -0.106 61.971 62.100 -0.037 0.000 0.917 80 T CB -0.230 68.625 68.868 -0.022 0.000 1.084 80 T HN 0.334 nan 8.240 nan 0.000 0.522 81 L N 2.233 123.262 121.223 -0.324 0.000 2.453 81 L HA 0.573 4.968 4.340 0.093 0.000 0.261 81 L C -0.043 176.958 176.870 0.219 0.000 1.179 81 L CA -0.587 54.172 54.840 -0.135 0.000 0.813 81 L CB 1.018 42.882 42.059 -0.326 0.000 1.110 81 L HN 0.164 nan 8.230 nan 0.000 0.466 82 S N 0.160 116.037 115.700 0.294 0.000 2.542 82 S HA 0.626 5.152 4.470 0.093 0.000 0.293 82 S C -0.245 174.486 174.600 0.218 0.000 1.089 82 S CA -0.788 57.625 58.200 0.355 0.000 0.961 82 S CB 1.900 65.220 63.200 0.201 0.000 1.062 82 S HN 0.727 nan 8.310 nan 0.000 0.483 83 A N 0.876 123.749 122.820 0.087 0.000 2.561 83 A HA 0.484 4.859 4.320 0.093 0.000 0.234 83 A C 1.550 179.116 177.584 -0.031 0.000 1.055 83 A CA 0.568 52.517 52.037 -0.148 0.000 0.756 83 A CB -1.127 17.793 19.000 -0.134 0.000 0.986 83 A HN 2.124 nan 8.150 nan 0.000 0.505 84 G N -0.167 108.606 108.800 -0.046 0.000 2.189 84 G HA2 -0.264 3.752 3.960 0.093 0.000 0.267 84 G HA3 -0.264 3.752 3.960 0.093 0.000 0.267 84 G C 0.399 175.381 174.900 0.137 0.000 0.975 84 G CA 0.781 45.903 45.100 0.037 0.000 0.644 84 G HN 1.399 nan 8.290 nan 0.000 0.537 85 Q N -0.409 119.471 119.800 0.134 0.000 2.204 85 Q HA 0.536 4.932 4.340 0.093 0.000 0.254 85 Q C -0.395 175.696 176.000 0.151 0.000 0.981 85 Q CA -1.036 54.878 55.803 0.184 0.000 0.897 85 Q CB 1.310 30.125 28.738 0.130 0.000 1.273 85 Q HN 0.394 nan 8.270 nan 0.000 0.464 86 Y N 2.812 123.062 120.300 -0.083 0.000 2.425 86 Y HA 0.307 4.912 4.550 0.091 0.000 0.331 86 Y C -1.012 174.730 175.900 -0.262 0.000 1.157 86 Y CA -0.015 57.754 58.100 -0.552 0.000 1.372 86 Y CB 0.232 38.345 38.460 -0.579 0.000 1.253 86 Y HN 0.507 nan 8.280 nan 0.000 0.536 87 F N 1.941 121.193 119.950 -1.164 0.000 2.620 87 F HA 0.812 5.392 4.527 0.089 0.000 0.320 87 F C -1.524 173.726 175.800 -0.916 0.000 1.069 87 F CA -1.283 56.273 58.000 -0.742 0.000 0.953 87 F CB 1.734 40.466 39.000 -0.447 0.000 1.322 87 F HN 0.423 nan 8.300 nan 0.000 0.479 88 E N 1.876 121.876 120.200 -0.333 0.000 2.304 88 E HA 0.581 4.986 4.350 0.093 0.000 0.277 88 E C -1.651 174.977 176.600 0.047 0.000 0.898 88 E CA -0.632 55.631 56.400 -0.228 0.000 0.764 88 E CB 3.057 32.669 29.700 -0.147 0.000 1.216 88 E HN 0.651 nan 8.360 nan 0.000 0.419 89 I N 1.871 122.502 120.570 0.101 0.000 2.498 89 I HA 0.340 4.566 4.170 0.093 0.000 0.290 89 I C -0.598 175.573 176.117 0.089 0.000 1.032 89 I CA -0.606 60.763 61.300 0.115 0.000 1.073 89 I CB 2.365 40.455 38.000 0.151 0.000 1.251 89 I HN 0.345 nan 8.210 nan 0.000 0.426 90 T N 6.904 121.525 114.554 0.112 0.000 2.779 90 T HA 0.644 5.050 4.350 0.093 0.000 0.280 90 T C -0.310 174.518 174.700 0.214 0.000 0.987 90 T CA -0.486 61.705 62.100 0.151 0.000 0.966 90 T CB 1.104 70.083 68.868 0.186 0.000 0.933 90 T HN 0.262 nan 8.240 nan 0.000 0.442 91 L N 2.917 124.276 121.223 0.226 0.000 2.346 91 L HA 0.818 5.214 4.340 0.093 0.000 0.274 91 L C 0.266 177.400 176.870 0.441 0.000 1.007 91 L CA -0.791 54.258 54.840 0.347 0.000 0.818 91 L CB 1.886 44.171 42.059 0.377 0.000 1.284 91 L HN 0.780 nan 8.230 nan 0.000 0.424 92 S N 0.686 116.648 115.700 0.436 0.000 2.671 92 S HA 0.872 5.398 4.470 0.093 0.000 0.277 92 S C -1.404 173.404 174.600 0.346 0.000 1.165 92 S CA -0.760 57.577 58.200 0.228 0.000 0.822 92 S CB 2.259 65.230 63.200 -0.383 0.000 1.150 92 S HN 0.656 nan 8.310 nan 0.000 0.479 93 Y N -1.444 118.765 120.300 -0.151 0.000 2.702 93 Y HA 0.764 5.368 4.550 0.089 0.000 0.336 93 Y C -1.703 174.058 175.900 -0.231 0.000 1.203 93 Y CA -1.138 56.768 58.100 -0.324 0.000 1.072 93 Y CB -0.051 37.785 38.460 -1.040 0.000 1.327 93 Y HN 0.856 nan 8.280 nan 0.000 0.456 94 D N 0.504 120.821 120.400 -0.138 0.000 2.727 94 D HA 0.340 5.036 4.640 0.093 0.000 0.264 94 D C 0.387 176.623 176.300 -0.107 0.000 1.101 94 D CA -0.713 53.175 54.000 -0.186 0.000 1.122 94 D CB 0.997 41.780 40.800 -0.029 0.000 1.390 94 D HN 0.583 nan 8.370 nan 0.000 0.606 95 I N -0.042 120.484 120.570 -0.073 0.000 2.567 95 I HA -0.152 4.074 4.170 0.093 0.000 0.257 95 I C 0.899 176.990 176.117 -0.042 0.000 1.184 95 I CA 1.347 62.628 61.300 -0.032 0.000 1.451 95 I CB -0.412 37.574 38.000 -0.024 0.000 1.089 95 I HN 0.273 nan 8.210 nan 0.000 0.441 96 N N 0.895 119.565 118.700 -0.050 0.000 2.368 96 N HA 0.042 4.838 4.740 0.093 0.000 0.178 96 N C 0.081 175.526 175.510 -0.109 0.000 1.021 96 N CA 0.681 53.695 53.050 -0.059 0.000 0.875 96 N CB 0.123 38.594 38.487 -0.026 0.000 1.020 96 N HN 0.468 nan 8.380 nan 0.000 0.433 97 K N -0.756 119.541 120.400 -0.171 0.000 2.555 97 K HA 0.386 4.761 4.320 0.093 0.000 0.279 97 K C -1.546 174.741 176.600 -0.520 0.000 0.986 97 K CA -0.715 55.396 56.287 -0.293 0.000 0.880 97 K CB 1.057 33.342 32.500 -0.357 0.000 1.474 97 K HN -0.279 nan 8.250 nan 0.000 0.433 98 F N 0.942 120.696 119.950 -0.327 0.000 2.399 98 F HA 0.389 4.968 4.527 0.087 0.000 0.334 98 F C -0.559 174.942 175.800 -0.497 0.000 1.097 98 F CA -0.234 57.631 58.000 -0.226 0.000 1.076 98 F CB 0.928 39.926 39.000 -0.003 0.000 1.162 98 F HN 0.322 nan 8.300 nan 0.000 0.495 99 Y N 3.249 123.730 120.300 0.302 0.000 2.331 99 Y HA 0.579 5.183 4.550 0.091 0.000 0.334 99 Y C -0.479 175.557 175.900 0.228 0.000 0.960 99 Y CA -0.930 57.298 58.100 0.213 0.000 1.130 99 Y CB 1.219 39.773 38.460 0.156 0.000 1.164 99 Y HN 0.309 nan 8.280 nan 0.000 0.458 100 I N 3.706 124.444 120.570 0.280 0.000 2.382 100 I HA 0.218 4.444 4.170 0.093 0.000 0.285 100 I C -0.720 175.499 176.117 0.170 0.000 1.007 100 I CA -0.416 61.002 61.300 0.196 0.000 1.142 100 I CB 1.193 39.253 38.000 0.100 0.000 1.289 100 I HN 0.559 nan 8.210 nan 0.000 0.453 101 D N 8.537 129.041 120.400 0.174 0.000 2.454 101 D HA 0.359 5.054 4.640 0.093 0.000 0.225 101 D C -0.430 175.930 176.300 0.099 0.000 1.081 101 D CA -0.363 53.719 54.000 0.137 0.000 0.864 101 D CB 1.022 41.918 40.800 0.160 0.000 1.040 101 D HN 0.355 nan 8.370 nan 0.000 0.517 102 I N 3.890 124.503 120.570 0.072 0.000 2.371 102 I HA 0.063 4.289 4.170 0.093 0.000 0.290 102 I C 0.602 176.743 176.117 0.039 0.000 1.028 102 I CA -0.847 60.484 61.300 0.051 0.000 1.345 102 I CB 1.342 39.361 38.000 0.031 0.000 1.407 102 I HN 0.265 nan 8.210 nan 0.000 0.501 103 L N 7.784 129.028 121.223 0.035 0.000 2.499 103 L HA 0.040 4.435 4.340 0.093 0.000 0.273 103 L C 0.322 177.205 176.870 0.023 0.000 1.195 103 L CA 0.581 55.439 54.840 0.029 0.000 0.882 103 L CB -0.334 41.740 42.059 0.025 0.000 1.133 103 L HN 0.635 nan 8.230 nan 0.000 0.483 104 D N 3.198 123.613 120.400 0.024 0.000 2.772 104 D HA -0.173 4.523 4.640 0.093 0.000 0.233 104 D C 0.137 176.447 176.300 0.018 0.000 1.143 104 D CA 1.186 55.200 54.000 0.023 0.000 0.700 104 D CB -1.377 39.440 40.800 0.027 0.000 1.076 104 D HN 0.972 nan 8.370 nan 0.000 0.430 105 G N -1.099 107.711 108.800 0.018 0.000 2.731 105 G HA2 0.643 4.659 3.960 0.093 0.000 0.309 105 G HA3 0.643 4.659 3.960 0.093 0.000 0.309 105 G C -2.916 171.997 174.900 0.022 0.000 1.273 105 G CA -0.673 44.434 45.100 0.012 0.000 0.798 105 G HN 0.017 nan 8.290 nan 0.000 0.509 106 P HA 0.244 nan 4.420 nan 0.000 0.273 106 P C -1.010 176.318 177.300 0.046 0.000 1.250 106 P CA -0.215 62.902 63.100 0.029 0.000 0.793 106 P CB 0.966 32.676 31.700 0.017 0.000 1.011 107 N N -0.229 118.506 118.700 0.059 0.000 2.407 107 N HA 0.474 5.269 4.740 0.093 0.000 0.277 107 N C -0.799 174.767 175.510 0.093 0.000 0.995 107 N CA -0.441 52.663 53.050 0.091 0.000 0.903 107 N CB 0.794 39.342 38.487 0.102 0.000 1.218 107 N HN 0.284 nan 8.380 nan 0.000 0.487 108 L N 0.925 122.210 121.223 0.104 0.000 2.323 108 L HA 0.618 5.014 4.340 0.093 0.000 0.265 108 L C -0.190 176.756 176.870 0.127 0.000 1.012 108 L CA -0.834 54.059 54.840 0.089 0.000 0.820 108 L CB 2.090 44.171 42.059 0.036 0.000 1.334 108 L HN 0.367 nan 8.230 nan 0.000 0.427 109 E N 0.721 120.986 120.200 0.108 0.000 2.317 109 E HA 0.591 4.996 4.350 0.093 0.000 0.270 109 E C -1.809 174.874 176.600 0.139 0.000 0.885 109 E CA -0.610 55.830 56.400 0.068 0.000 0.760 109 E CB 3.334 33.051 29.700 0.029 0.000 1.227 109 E HN 0.302 nan 8.360 nan 0.000 0.434 110 F N 2.003 121.920 119.950 -0.055 0.000 2.608 110 F HA 0.437 5.020 4.527 0.092 0.000 0.309 110 F C -2.734 173.070 175.800 0.007 0.000 1.103 110 F CA -2.282 55.698 58.000 -0.034 0.000 0.954 110 F CB 1.821 40.783 39.000 -0.065 0.000 1.267 110 F HN 0.201 nan 8.300 nan 0.000 0.444 111 P HA 0.048 nan 4.420 nan 0.000 0.268 111 P C -0.973 176.236 177.300 -0.152 0.000 1.205 111 P CA 0.065 62.935 63.100 -0.383 0.000 0.771 111 P CB 0.442 31.853 31.700 -0.482 0.000 0.858 112 N N 2.771 121.454 118.700 -0.028 0.000 2.807 112 N HA 0.060 4.855 4.740 0.093 0.000 0.259 112 N C 0.861 176.314 175.510 -0.096 0.000 1.149 112 N CA 0.020 53.114 53.050 0.075 0.000 1.042 112 N CB -0.300 38.134 38.487 -0.088 0.000 1.367 112 N HN 0.187 nan 8.380 nan 0.000 0.516 113 R N 1.413 121.750 120.500 -0.272 0.000 2.152 113 R HA -0.114 4.282 4.340 0.093 0.000 0.232 113 R C 0.152 176.170 176.300 -0.470 0.000 1.117 113 R CA 1.342 57.144 56.100 -0.497 0.000 0.981 113 R CB 0.057 29.875 30.300 -0.802 0.000 0.870 113 R HN 0.526 nan 8.270 nan 0.000 0.451 114 Y N -0.578 119.760 120.300 0.062 0.000 2.636 114 Y HA 0.255 4.860 4.550 0.091 0.000 0.260 114 Y C 0.383 176.310 175.900 0.044 0.000 1.177 114 Y CA -1.066 57.061 58.100 0.046 0.000 1.209 114 Y CB 0.234 38.724 38.460 0.050 0.000 1.166 114 Y HN -0.146 nan 8.280 nan 0.000 0.531 115 S N 0.513 116.272 115.700 0.099 0.000 3.559 115 S HA -0.186 4.339 4.470 0.093 0.000 0.369 115 S C 0.036 174.701 174.600 0.108 0.000 0.987 115 S CA 0.389 58.634 58.200 0.075 0.000 1.187 115 S CB -1.175 62.061 63.200 0.060 0.000 0.914 115 S HN 0.258 nan 8.310 nan 0.000 0.480 116 K N 1.405 121.884 120.400 0.133 0.000 2.185 116 K HA 0.331 4.707 4.320 0.093 0.000 0.271 116 K C 1.091 177.817 176.600 0.211 0.000 1.013 116 K CA -0.190 56.189 56.287 0.154 0.000 0.943 116 K CB 0.599 33.177 32.500 0.131 0.000 0.998 116 K HN 0.528 nan 8.250 nan 0.000 0.468 117 E N 0.570 120.911 120.200 0.235 0.000 2.641 117 E HA 0.111 4.516 4.350 0.093 0.000 0.224 117 E C -0.854 175.939 176.600 0.322 0.000 0.951 117 E CA -0.131 56.407 56.400 0.231 0.000 1.102 117 E CB 0.552 30.312 29.700 0.101 0.000 1.091 117 E HN 0.323 nan 8.360 nan 0.000 0.507 118 F N 1.146 121.197 119.950 0.170 0.000 2.604 118 F HA 0.418 4.988 4.527 0.072 0.000 0.316 118 F C -2.117 173.773 175.800 0.150 0.000 1.136 118 F CA -0.916 57.177 58.000 0.154 0.000 0.989 118 F CB 1.222 40.287 39.000 0.109 0.000 1.258 118 F HN -0.263 nan 8.300 nan 0.000 0.451 119 L N 8.456 129.299 121.223 -0.633 0.000 2.377 119 L HA 0.444 4.840 4.340 0.093 0.000 0.270 119 L C -1.879 174.646 176.870 -0.575 0.000 0.991 119 L CA -1.458 53.143 54.840 -0.399 0.000 0.851 119 L CB 2.146 44.153 42.059 -0.087 0.000 1.218 119 L HN 0.459 nan 8.230 nan 0.000 0.420 120 P HA -0.046 nan 4.420 nan 0.000 0.236 120 P C -0.092 177.282 177.300 0.123 0.000 1.177 120 P CA 0.642 63.642 63.100 -0.166 0.000 0.773 120 P CB 0.324 32.093 31.700 0.115 0.000 0.878 121 F N 0.896 120.836 119.950 -0.018 0.000 2.565 121 F HA 0.611 5.176 4.527 0.063 0.000 0.313 121 F C -1.585 174.241 175.800 0.043 0.000 1.091 121 F CA -1.468 56.548 58.000 0.028 0.000 0.915 121 F CB 1.789 40.804 39.000 0.024 0.000 1.208 121 F HN -0.307 nan 8.300 nan 0.000 0.453 122 L N 4.751 125.583 121.223 -0.652 0.000 2.436 122 L HA 0.779 5.175 4.340 0.093 0.000 0.268 122 L C -1.437 174.999 176.870 -0.724 0.000 0.974 122 L CA -0.029 54.523 54.840 -0.480 0.000 0.826 122 L CB 1.965 43.892 42.059 -0.220 0.000 1.291 122 L HN 0.587 nan 8.230 nan 0.000 0.406 123 S N 3.749 119.220 115.700 -0.383 0.000 2.546 123 S HA 0.765 5.291 4.470 0.093 0.000 0.274 123 S C -1.703 172.896 174.600 -0.002 0.000 1.121 123 S CA -0.522 57.563 58.200 -0.193 0.000 0.887 123 S CB 1.397 64.559 63.200 -0.063 0.000 1.094 123 S HN 0.756 nan 8.310 nan 0.000 0.474 124 L N 3.468 124.720 121.223 0.049 0.000 2.325 124 L HA 0.939 5.335 4.340 0.093 0.000 0.278 124 L C -0.215 176.739 176.870 0.140 0.000 1.023 124 L CA 0.053 54.971 54.840 0.130 0.000 0.811 124 L CB 1.409 43.573 42.059 0.175 0.000 1.249 124 L HN 0.828 nan 8.230 nan 0.000 0.431 125 A N 2.661 125.580 122.820 0.164 0.000 2.469 125 A HA 0.938 5.314 4.320 0.093 0.000 0.299 125 A C 0.073 177.761 177.584 0.174 0.000 1.098 125 A CA 0.050 52.181 52.037 0.156 0.000 0.737 125 A CB 1.123 20.221 19.000 0.163 0.000 1.312 125 A HN 1.522 nan 8.150 nan 0.000 0.414 126 G N 0.372 109.259 108.800 0.146 0.000 2.484 126 G HA2 -0.097 3.919 3.960 0.093 0.000 0.225 126 G HA3 -0.097 3.919 3.960 0.093 0.000 0.225 126 G C -0.718 174.263 174.900 0.135 0.000 1.250 126 G CA 0.084 45.272 45.100 0.147 0.000 0.926 126 G HN 0.826 nan 8.290 nan 0.000 0.581 127 D N 2.552 123.039 120.400 0.146 0.000 3.057 127 D HA 0.570 5.266 4.640 0.093 0.000 0.246 127 D C 0.671 176.944 176.300 -0.045 0.000 1.238 127 D CA 1.205 55.239 54.000 0.055 0.000 0.949 127 D CB 0.110 40.931 40.800 0.035 0.000 1.086 127 D HN 1.049 nan 8.370 nan 0.000 0.487 128 A N 0.659 123.449 122.820 -0.051 0.000 2.602 128 A HA 0.724 5.099 4.320 0.093 0.000 0.290 128 A C -0.933 176.648 177.584 -0.005 0.000 1.114 128 A CA -0.959 50.974 52.037 -0.173 0.000 0.683 128 A CB 2.066 20.670 19.000 -0.660 0.000 1.281 128 A HN 0.178 nan 8.150 nan 0.000 0.416 129 R N 0.686 121.222 120.500 0.060 0.000 2.513 129 R HA 0.598 4.994 4.340 0.093 0.000 0.301 129 R C -1.786 174.578 176.300 0.108 0.000 0.968 129 R CA -0.645 55.511 56.100 0.093 0.000 0.872 129 R CB 1.278 31.640 30.300 0.103 0.000 1.177 129 R HN 0.742 nan 8.270 nan 0.000 0.444 130 L N 4.465 125.741 121.223 0.088 0.000 2.367 130 L HA 0.291 4.686 4.340 0.093 0.000 0.275 130 L C 0.679 177.573 176.870 0.039 0.000 1.129 130 L CA 0.853 55.725 54.840 0.052 0.000 0.839 130 L CB 1.509 43.603 42.059 0.059 0.000 1.133 130 L HN 0.953 nan 8.230 nan 0.000 0.453 131 T N 1.672 116.230 114.554 0.008 0.000 2.954 131 T HA 0.351 4.757 4.350 0.093 0.000 0.252 131 T C -0.129 174.591 174.700 0.032 0.000 0.983 131 T CA 0.304 62.439 62.100 0.058 0.000 0.941 131 T CB -0.036 68.928 68.868 0.160 0.000 1.141 131 T HN 0.443 nan 8.240 nan 0.000 0.500 132 L N -0.417 120.802 121.223 -0.007 0.000 2.466 132 L HA 0.958 5.354 4.340 0.093 0.000 0.258 132 L C -1.798 175.077 176.870 0.008 0.000 0.973 132 L CA -1.292 53.557 54.840 0.014 0.000 0.826 132 L CB 2.415 44.490 42.059 0.026 0.000 1.372 132 L HN -0.124 nan 8.230 nan 0.000 0.409 133 V N 2.045 121.999 119.914 0.067 0.000 2.577 133 V HA 0.631 4.807 4.120 0.093 0.000 0.303 133 V C -0.514 175.678 176.094 0.163 0.000 1.042 133 V CA -0.524 61.834 62.300 0.096 0.000 0.872 133 V CB 1.681 33.602 31.823 0.163 0.000 0.998 133 V HN 0.895 nan 8.190 nan 0.000 0.423 134 K N 3.930 124.343 120.400 0.021 0.000 2.378 134 K HA 0.801 5.176 4.320 0.093 0.000 0.252 134 K C -2.018 174.414 176.600 -0.279 0.000 0.931 134 K CA -0.766 55.497 56.287 -0.039 0.000 0.794 134 K CB 2.297 34.792 32.500 -0.008 0.000 1.181 134 K HN 0.541 nan 8.250 nan 0.000 0.425 135 L N 2.945 123.857 121.223 -0.518 0.000 2.409 135 L HA 0.482 4.878 4.340 0.093 0.000 0.272 135 L C -1.275 175.452 176.870 -0.238 0.000 0.980 135 L CA 0.089 54.596 54.840 -0.555 0.000 0.826 135 L CB 1.900 43.251 42.059 -1.180 0.000 1.268 135 L HN 0.805 nan 8.230 nan 0.000 0.407 136 E N 0.000 120.178 120.200 -0.036 0.000 2.725 136 E HA 0.000 4.406 4.350 0.093 0.000 0.291 136 E CA 0.000 56.435 56.400 0.058 0.000 0.976 136 E CB 0.000 29.727 29.700 0.044 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440