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 1bz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 P HA 0.406 nan 4.420 nan 0.000 0.258 2 P C -0.676 176.621 177.300 -0.005 0.000 1.214 2 P CA 0.927 64.017 63.100 -0.016 0.000 0.872 2 P CB 0.566 32.255 31.700 -0.018 0.000 0.890 3 T N 0.555 115.094 114.554 -0.024 0.000 2.865 3 T HA 0.580 4.930 4.350 0.000 0.000 0.294 3 T C 0.969 175.635 174.700 -0.058 0.000 1.119 3 T CA -0.367 61.720 62.100 -0.022 0.000 1.007 3 T CB 2.164 71.024 68.868 -0.013 0.000 1.225 3 T HN 0.244 nan 8.240 nan 0.000 0.515 4 G N 0.354 109.116 108.800 -0.063 0.000 2.548 4 G HA2 0.305 4.265 3.960 0.000 0.000 0.221 4 G HA3 0.305 4.265 3.960 0.000 0.000 0.221 4 G C 0.837 175.678 174.900 -0.097 0.000 1.796 4 G CA 0.622 45.666 45.100 -0.093 0.000 0.889 4 G HN 0.661 nan 8.290 nan 0.000 0.599 5 T N -0.297 114.194 114.554 -0.104 0.000 3.478 5 T HA 0.381 4.731 4.350 0.000 0.000 0.223 5 T C 1.083 175.731 174.700 -0.086 0.000 0.958 5 T CA 0.420 62.451 62.100 -0.115 0.000 1.324 5 T CB -0.210 68.549 68.868 -0.182 0.000 1.262 5 T HN 0.498 nan 8.240 nan 0.000 0.379 6 G N 1.458 110.207 108.800 -0.084 0.000 2.377 6 G HA2 0.548 4.508 3.960 0.000 0.000 0.299 6 G HA3 0.548 4.508 3.960 0.000 0.000 0.299 6 G C -1.203 173.676 174.900 -0.035 0.000 1.150 6 G CA -0.111 44.957 45.100 -0.053 0.000 0.847 6 G HN 0.220 nan 8.290 nan 0.000 0.501 7 E N 0.281 120.465 120.200 -0.026 0.000 2.176 7 E HA 0.637 4.987 4.350 0.000 0.000 0.267 7 E C -0.083 176.507 176.600 -0.017 0.000 0.893 7 E CA -0.391 55.996 56.400 -0.021 0.000 0.761 7 E CB 1.520 31.206 29.700 -0.024 0.000 1.133 7 E HN 0.554 nan 8.360 nan 0.000 0.409 8 S N 2.868 118.559 115.700 -0.016 0.000 2.711 8 S HA 0.090 4.560 4.470 0.000 0.000 0.282 8 S C -1.635 172.957 174.600 -0.013 0.000 1.196 8 S CA -0.505 57.687 58.200 -0.014 0.000 1.192 8 S CB -0.320 62.878 63.200 -0.004 0.000 1.254 8 S HN 0.548 nan 8.310 nan 0.000 0.439 9 K N 1.664 122.059 120.400 -0.007 0.000 2.046 9 K HA 0.180 4.500 4.320 0.000 0.000 0.248 9 K C -0.351 176.250 176.600 0.002 0.000 1.123 9 K CA 0.038 56.321 56.287 -0.006 0.000 1.145 9 K CB -1.553 30.946 32.500 -0.002 0.000 1.028 9 K HN 0.494 nan 8.250 nan 0.000 0.354 10 C N 6.265 125.565 119.300 0.001 0.000 2.447 10 C HA 0.006 4.466 4.460 0.000 0.000 0.402 10 C C -0.089 174.897 174.990 -0.006 0.000 1.473 10 C CA -1.096 57.925 59.018 0.006 0.000 1.402 10 C CB -0.703 27.069 27.740 0.054 0.000 2.435 10 C HN 0.743 nan 8.230 nan 0.000 0.626 11 P HA 0.047 nan 4.420 nan 0.000 0.230 11 P C 0.016 177.290 177.300 -0.043 0.000 1.168 11 P CA 0.795 63.899 63.100 0.008 0.000 0.793 11 P CB 0.420 32.189 31.700 0.115 0.000 0.851 12 L N -0.259 120.867 121.223 -0.161 0.000 2.470 12 L HA 0.595 4.935 4.340 0.000 0.000 0.268 12 L C -1.061 175.752 176.870 -0.095 0.000 0.964 12 L CA -0.770 53.986 54.840 -0.140 0.000 0.839 12 L CB 2.342 44.154 42.059 -0.412 0.000 1.276 12 L HN -0.228 nan 8.230 nan 0.000 0.403 13 M N 4.894 124.456 119.600 -0.064 0.000 2.572 13 M HA 0.741 5.221 4.480 0.000 0.000 0.299 13 M C -1.913 174.303 176.300 -0.139 0.000 1.205 13 M CA -0.678 54.550 55.300 -0.121 0.000 0.876 13 M CB 2.297 34.840 32.600 -0.095 0.000 1.728 13 M HN 0.415 nan 8.290 nan 0.000 0.458 14 V N 3.174 122.970 119.914 -0.197 0.000 2.680 14 V HA 0.620 4.740 4.120 0.000 0.000 0.309 14 V C -0.879 175.103 176.094 -0.186 0.000 1.052 14 V CA -0.772 61.431 62.300 -0.162 0.000 0.908 14 V CB 2.151 33.890 31.823 -0.140 0.000 1.001 14 V HN 0.823 nan 8.190 nan 0.000 0.431 15 K N 2.676 122.993 120.400 -0.139 0.000 2.482 15 K HA 0.799 5.119 4.320 0.000 0.000 0.251 15 K C -2.020 174.512 176.600 -0.114 0.000 0.936 15 K CA -0.450 55.761 56.287 -0.126 0.000 0.791 15 K CB 2.377 34.823 32.500 -0.090 0.000 1.213 15 K HN 0.484 nan 8.250 nan 0.000 0.428 16 V N 4.524 124.359 119.914 -0.131 0.000 2.656 16 V HA 0.517 4.637 4.120 0.000 0.000 0.307 16 V C -1.011 174.999 176.094 -0.141 0.000 1.051 16 V CA -1.031 61.177 62.300 -0.153 0.000 0.893 16 V CB 1.550 33.234 31.823 -0.233 0.000 0.999 16 V HN 0.594 nan 8.190 nan 0.000 0.426 17 L N 3.017 124.179 121.223 -0.102 0.000 2.354 17 L HA 0.637 4.978 4.340 0.000 0.000 0.269 17 L C -0.319 176.538 176.870 -0.023 0.000 1.005 17 L CA -0.332 54.478 54.840 -0.051 0.000 0.819 17 L CB 1.763 43.821 42.059 -0.001 0.000 1.311 17 L HN 0.681 nan 8.230 nan 0.000 0.423 18 D N 1.207 121.628 120.400 0.034 0.000 2.392 18 D HA 0.425 5.065 4.640 0.000 0.000 0.228 18 D C 0.364 176.792 176.300 0.214 0.000 1.074 18 D CA -0.265 53.834 54.000 0.164 0.000 0.838 18 D CB 2.009 42.921 40.800 0.188 0.000 1.067 18 D HN 0.621 nan 8.370 nan 0.000 0.511 19 A N 3.335 126.317 122.820 0.271 0.000 2.167 19 A HA 0.034 4.354 4.320 0.000 0.000 0.214 19 A C 1.864 179.565 177.584 0.196 0.000 1.151 19 A CA 0.409 52.565 52.037 0.199 0.000 0.735 19 A CB 0.179 19.284 19.000 0.175 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.428 119.658 119.914 0.287 0.000 2.500 20 V HA -0.081 4.039 4.120 0.000 0.000 0.243 20 V C 2.325 178.528 176.094 0.182 0.000 1.039 20 V CA 1.707 64.142 62.300 0.225 0.000 1.053 20 V CB -0.497 31.500 31.823 0.291 0.000 0.695 20 V HN 0.532 nan 8.190 nan 0.000 0.463 21 R N -0.086 120.537 120.500 0.205 0.000 2.308 21 R HA 0.298 4.638 4.340 0.000 0.000 0.202 21 R C 1.408 177.772 176.300 0.107 0.000 0.898 21 R CA 0.639 56.824 56.100 0.141 0.000 1.046 21 R CB 0.426 30.810 30.300 0.141 0.000 1.026 21 R HN 0.518 nan 8.270 nan 0.000 0.512 22 G N 2.014 110.880 108.800 0.111 0.000 2.246 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 22 G C -0.086 174.853 174.900 0.065 0.000 1.055 22 G CA 0.533 45.681 45.100 0.080 0.000 0.851 22 G HN 0.458 nan 8.290 nan 0.000 0.500 23 S N -1.975 113.768 115.700 0.071 0.000 2.671 23 S HA 0.885 5.356 4.470 0.000 0.000 0.277 23 S C -3.255 171.366 174.600 0.035 0.000 1.165 23 S CA -1.566 56.664 58.200 0.050 0.000 0.822 23 S CB 2.729 65.962 63.200 0.055 0.000 1.150 23 S HN 0.071 nan 8.310 nan 0.000 0.479 24 P HA 0.420 nan 4.420 nan 0.000 0.274 24 P C -1.097 176.175 177.300 -0.047 0.000 1.231 24 P CA -0.262 62.823 63.100 -0.025 0.000 0.790 24 P CB 0.355 32.041 31.700 -0.024 0.000 0.951 25 A N 3.800 126.523 122.820 -0.163 0.000 2.376 25 A HA 0.318 4.638 4.320 0.000 0.000 0.298 25 A C 0.146 177.617 177.584 -0.188 0.000 1.271 25 A CA -0.293 51.535 52.037 -0.347 0.000 0.926 25 A CB -0.991 17.513 19.000 -0.828 0.000 1.141 25 A HN 0.468 nan 8.150 nan 0.000 0.539 26 I N 2.226 122.794 120.570 -0.003 0.000 2.396 26 I HA 0.152 4.322 4.170 0.000 0.000 0.292 26 I C 0.832 176.970 176.117 0.035 0.000 0.999 26 I CA -0.154 61.151 61.300 0.009 0.000 1.310 26 I CB 0.874 38.892 38.000 0.031 0.000 1.404 26 I HN 0.874 nan 8.210 nan 0.000 0.496 27 N N 3.264 121.959 118.700 -0.009 0.000 2.780 27 N HA -0.147 4.594 4.740 0.000 0.000 0.248 27 N C -1.024 174.485 175.510 -0.003 0.000 1.102 27 N CA 0.266 53.314 53.050 -0.003 0.000 0.697 27 N CB -0.661 37.836 38.487 0.016 0.000 1.028 27 N HN 0.291 nan 8.380 nan 0.000 0.554 28 V N 0.490 120.370 119.914 -0.056 0.000 2.509 28 V HA 0.696 4.816 4.120 0.000 0.000 0.284 28 V C 1.016 177.070 176.094 -0.068 0.000 1.047 28 V CA -0.269 61.983 62.300 -0.079 0.000 0.952 28 V CB 1.352 33.045 31.823 -0.217 0.000 0.988 28 V HN 0.397 nan 8.190 nan 0.000 0.469 29 A N 5.245 128.050 122.820 -0.024 0.000 2.366 29 A HA 0.673 4.993 4.320 0.000 0.000 0.272 29 A C -0.467 177.118 177.584 0.002 0.000 1.135 29 A CA -0.250 51.783 52.037 -0.006 0.000 0.804 29 A CB 0.457 19.519 19.000 0.104 0.000 1.064 29 A HN 0.725 nan 8.150 nan 0.000 0.499 30 V N 4.164 124.028 119.914 -0.084 0.000 2.638 30 V HA 0.431 4.551 4.120 0.000 0.000 0.306 30 V C -0.567 175.414 176.094 -0.189 0.000 1.052 30 V CA -0.606 61.653 62.300 -0.067 0.000 0.885 30 V CB 1.727 33.484 31.823 -0.111 0.000 0.999 30 V HN 0.961 nan 8.190 nan 0.000 0.424 31 H N 2.410 121.401 119.070 -0.131 0.000 2.589 31 H HA 0.635 5.192 4.556 0.000 0.000 0.351 31 H C -1.228 173.884 175.328 -0.361 0.000 1.074 31 H CA -0.523 55.361 56.048 -0.274 0.000 1.203 31 H CB 2.637 32.236 29.762 -0.272 0.000 1.558 31 H HN 0.434 nan 8.280 nan 0.000 0.522 32 V N 4.394 124.113 119.914 -0.325 0.000 2.547 32 V HA 0.389 4.509 4.120 0.000 0.000 0.299 32 V C -0.533 175.389 176.094 -0.286 0.000 1.040 32 V CA -0.552 61.671 62.300 -0.129 0.000 0.913 32 V CB 1.133 33.036 31.823 0.134 0.000 0.992 32 V HN 0.488 nan 8.190 nan 0.000 0.449 33 F N 2.314 122.353 119.950 0.149 0.000 2.588 33 F HA 0.703 5.230 4.527 0.000 0.000 0.314 33 F C 0.053 175.958 175.800 0.175 0.000 1.069 33 F CA -0.806 57.313 58.000 0.200 0.000 0.931 33 F CB 2.092 41.164 39.000 0.121 0.000 1.260 33 F HN 0.290 nan 8.300 nan 0.000 0.465 34 R N 1.903 122.631 120.500 0.379 0.000 2.494 34 R HA 0.355 4.695 4.340 0.000 0.000 0.305 34 R C -0.852 175.476 176.300 0.046 0.000 0.959 34 R CA -0.821 55.244 56.100 -0.059 0.000 0.864 34 R CB 1.323 31.464 30.300 -0.266 0.000 1.159 34 R HN 0.606 nan 8.270 nan 0.000 0.446 35 K N 2.571 122.825 120.400 -0.244 0.000 2.416 35 K HA 0.157 4.477 4.320 0.000 0.000 0.283 35 K C -0.413 175.969 176.600 -0.364 0.000 1.037 35 K CA 0.080 55.973 56.287 -0.657 0.000 0.995 35 K CB 1.198 33.150 32.500 -0.914 0.000 0.938 35 K HN 0.650 nan 8.250 nan 0.000 0.475 36 A N 2.812 125.452 122.820 -0.299 0.000 2.257 36 A HA 0.463 4.783 4.320 0.000 0.000 0.289 36 A C 1.257 178.728 177.584 -0.188 0.000 1.095 36 A CA 0.318 52.250 52.037 -0.175 0.000 0.836 36 A CB 0.711 19.650 19.000 -0.102 0.000 1.111 36 A HN 0.846 nan 8.150 nan 0.000 0.497 37 A N 0.668 123.412 122.820 -0.126 0.000 1.915 37 A HA -0.244 4.076 4.320 0.000 0.000 0.220 37 A C 1.315 178.827 177.584 -0.121 0.000 1.198 37 A CA 2.396 54.367 52.037 -0.110 0.000 0.647 37 A CB -0.921 18.036 19.000 -0.072 0.000 0.825 37 A HN 0.932 nan 8.150 nan 0.000 0.456 38 D N -1.334 118.996 120.400 -0.117 0.000 2.346 38 D HA 0.129 4.769 4.640 0.000 0.000 0.248 38 D C -0.384 175.817 176.300 -0.165 0.000 1.173 38 D CA 0.578 54.509 54.000 -0.114 0.000 0.878 38 D CB -0.700 40.048 40.800 -0.087 0.000 0.919 38 D HN 0.381 nan 8.370 nan 0.000 0.513 39 D N -0.228 120.035 120.400 -0.228 0.000 2.882 39 D HA -0.163 4.477 4.640 0.000 0.000 0.229 39 D C -0.306 175.717 176.300 -0.462 0.000 1.167 39 D CA 1.500 55.293 54.000 -0.344 0.000 0.759 39 D CB -1.602 39.038 40.800 -0.265 0.000 1.088 39 D HN 0.602 nan 8.370 nan 0.000 0.425 40 T N -3.792 110.532 114.554 -0.384 0.000 2.943 40 T HA 0.573 4.923 4.350 0.000 0.000 0.284 40 T C 0.091 174.543 174.700 -0.412 0.000 1.015 40 T CA -0.895 60.987 62.100 -0.363 0.000 1.042 40 T CB 1.076 69.855 68.868 -0.148 0.000 1.055 40 T HN 0.166 nan 8.240 nan 0.000 0.500 41 W N 2.087 123.338 121.300 -0.082 0.000 2.387 41 W HA 0.350 5.010 4.660 -0.000 0.000 0.310 41 W C 0.574 177.148 176.519 0.092 0.000 1.181 41 W CA -0.782 56.528 57.345 -0.058 0.000 1.333 41 W CB 0.365 29.649 29.460 -0.293 0.000 1.286 41 W HN 0.750 nan 8.180 nan 0.000 0.455 42 E N 4.103 124.524 120.200 0.369 0.000 2.174 42 E HA 0.384 4.734 4.350 0.000 0.000 0.282 42 E C -2.477 174.403 176.600 0.466 0.000 0.992 42 E CA -2.489 54.111 56.400 0.333 0.000 0.803 42 E CB 0.951 30.765 29.700 0.189 0.000 1.090 42 E HN 0.062 nan 8.360 nan 0.000 0.396 43 P HA -0.115 nan 4.420 nan 0.000 0.261 43 P C -1.157 176.259 177.300 0.193 0.000 1.173 43 P CA 0.395 63.614 63.100 0.198 0.000 0.760 43 P CB 0.202 31.984 31.700 0.137 0.000 0.783 44 F N 3.539 123.454 119.950 -0.058 0.000 2.537 44 F HA 0.568 5.095 4.527 0.000 0.000 0.275 44 F C 0.149 175.931 175.800 -0.030 0.000 0.947 44 F CA 0.555 58.570 58.000 0.025 0.000 1.238 44 F CB 0.382 39.466 39.000 0.141 0.000 1.071 44 F HN 0.354 nan 8.300 nan 0.000 0.749 45 A N -0.238 122.586 122.820 0.006 0.000 2.612 45 A HA 0.681 5.001 4.320 0.000 0.000 0.293 45 A C -1.153 176.333 177.584 -0.164 0.000 1.075 45 A CA 0.075 52.042 52.037 -0.116 0.000 0.680 45 A CB 0.810 19.780 19.000 -0.050 0.000 1.279 45 A HN 0.428 nan 8.150 nan 0.000 0.411 46 S N -0.639 114.934 115.700 -0.210 0.000 2.625 46 S HA 0.994 5.464 4.470 0.000 0.000 0.271 46 S C -0.198 174.242 174.600 -0.266 0.000 1.161 46 S CA -0.212 57.788 58.200 -0.334 0.000 0.820 46 S CB 1.373 64.245 63.200 -0.547 0.000 1.137 46 S HN 2.624 nan 8.310 nan 0.000 0.470 47 G N 0.272 108.894 108.800 -0.297 0.000 2.349 47 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 47 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 47 G C -2.407 172.388 174.900 -0.174 0.000 1.380 47 G CA -0.951 44.033 45.100 -0.194 0.000 0.811 47 G HN 0.634 nan 8.290 nan 0.000 0.519 48 K N 0.823 121.152 120.400 -0.119 0.000 2.316 48 K HA 0.582 4.902 4.320 0.000 0.000 0.251 48 K C 0.102 176.651 176.600 -0.086 0.000 0.934 48 K CA -0.609 55.623 56.287 -0.092 0.000 0.802 48 K CB 2.015 34.478 32.500 -0.062 0.000 1.171 48 K HN 0.864 nan 8.250 nan 0.000 0.426 49 T N -0.960 113.539 114.554 -0.093 0.000 2.926 49 T HA 0.103 4.453 4.350 0.000 0.000 0.307 49 T C 0.940 175.604 174.700 -0.061 0.000 1.059 49 T CA -0.566 61.477 62.100 -0.095 0.000 1.122 49 T CB 0.572 69.366 68.868 -0.123 0.000 0.972 49 T HN 0.571 nan 8.240 nan 0.000 0.545 50 S N 1.596 117.267 115.700 -0.048 0.000 2.632 50 S HA 0.231 4.701 4.470 0.000 0.000 0.267 50 S C 1.105 175.694 174.600 -0.017 0.000 1.193 50 S CA -0.880 57.308 58.200 -0.021 0.000 1.003 50 S CB 0.269 63.469 63.200 0.001 0.000 1.073 50 S HN 0.726 nan 8.310 nan 0.000 0.553 51 E N 0.783 120.979 120.200 -0.005 0.000 2.338 51 E HA -0.065 4.286 4.350 0.000 0.000 0.197 51 E C 1.803 178.402 176.600 -0.001 0.000 1.007 51 E CA 1.151 57.551 56.400 -0.001 0.000 0.849 51 E CB -0.326 29.375 29.700 0.003 0.000 0.774 51 E HN 0.738 nan 8.360 nan 0.000 0.506 52 S N -1.369 114.330 115.700 -0.001 0.000 2.556 52 S HA 0.261 4.731 4.470 0.000 0.000 0.216 52 S C 1.466 176.054 174.600 -0.020 0.000 0.970 52 S CA 0.465 58.665 58.200 0.000 0.000 0.912 52 S CB 0.501 63.713 63.200 0.020 0.000 0.790 52 S HN 0.215 nan 8.310 nan 0.000 0.504 53 G N 0.537 109.312 108.800 -0.042 0.000 2.155 53 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 53 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 53 G C -0.257 174.581 174.900 -0.104 0.000 0.983 53 G CA 0.392 45.444 45.100 -0.079 0.000 0.676 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.990 119.151 120.200 -0.098 0.000 2.235 54 E HA 0.776 5.126 4.350 0.000 0.000 0.265 54 E C -0.384 176.077 176.600 -0.231 0.000 0.940 54 E CA -0.885 55.400 56.400 -0.191 0.000 0.819 54 E CB 2.133 31.723 29.700 -0.183 0.000 1.206 54 E HN 0.138 nan 8.360 nan 0.000 0.409 55 L N 2.400 123.400 121.223 -0.372 0.000 2.404 55 L HA 0.440 4.780 4.340 0.000 0.000 0.272 55 L C -1.359 175.268 176.870 -0.404 0.000 0.980 55 L CA -0.356 54.319 54.840 -0.275 0.000 0.836 55 L CB 0.938 42.880 42.059 -0.195 0.000 1.238 55 L HN 0.710 nan 8.230 nan 0.000 0.408 56 H N 1.668 120.700 119.070 -0.063 0.000 2.812 56 H HA 0.521 5.078 4.556 0.000 0.000 0.355 56 H C 0.692 175.981 175.328 -0.064 0.000 1.207 56 H CA 0.104 56.116 56.048 -0.060 0.000 1.217 56 H CB 1.866 31.598 29.762 -0.050 0.000 1.874 56 H HN 0.712 nan 8.280 nan 0.000 0.581 57 G N 0.548 109.403 108.800 0.093 0.000 2.283 57 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 57 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 57 G C 0.777 175.659 174.900 -0.029 0.000 1.029 57 G CA 0.801 45.909 45.100 0.013 0.000 0.840 57 G HN 0.485 nan 8.290 nan 0.000 0.505 58 L N -1.464 119.732 121.223 -0.045 0.000 2.056 58 L HA 0.115 4.455 4.340 0.000 0.000 0.207 58 L C 1.907 178.732 176.870 -0.075 0.000 1.078 58 L CA 2.019 56.820 54.840 -0.066 0.000 0.749 58 L CB -0.182 41.840 42.059 -0.061 0.000 0.901 58 L HN 0.524 nan 8.230 nan 0.000 0.433 59 T N -3.305 111.213 114.554 -0.061 0.000 2.598 59 T HA 0.346 4.697 4.350 0.000 0.000 0.289 59 T C -0.907 173.783 174.700 -0.016 0.000 1.056 59 T CA -0.370 61.704 62.100 -0.044 0.000 1.088 59 T CB 2.015 70.958 68.868 0.125 0.000 1.519 59 T HN -0.071 nan 8.240 nan 0.000 0.488 60 T N -0.000 114.582 114.554 0.047 0.000 2.883 60 T HA 0.418 4.768 4.350 0.000 0.000 0.301 60 T C 0.560 175.345 174.700 0.143 0.000 1.158 60 T CA -0.438 61.700 62.100 0.062 0.000 1.007 60 T CB 1.894 70.784 68.868 0.038 0.000 1.186 60 T HN 0.636 nan 8.240 nan 0.000 0.499 61 E N 0.783 121.058 120.200 0.126 0.000 2.118 61 E HA -0.182 4.168 4.350 0.000 0.000 0.195 61 E C 1.341 178.045 176.600 0.173 0.000 0.992 61 E CA 1.542 58.042 56.400 0.167 0.000 0.804 61 E CB 0.165 29.930 29.700 0.107 0.000 0.741 61 E HN 0.559 nan 8.360 nan 0.000 0.458 62 E N 0.570 120.848 120.200 0.130 0.000 2.150 62 E HA -0.155 4.195 4.350 0.000 0.000 0.193 62 E C 1.844 178.540 176.600 0.160 0.000 0.985 62 E CA 0.796 57.266 56.400 0.117 0.000 0.814 62 E CB 0.013 29.760 29.700 0.078 0.000 0.752 62 E HN 0.249 nan 8.360 nan 0.000 0.466 63 E N -0.333 119.987 120.200 0.201 0.000 2.112 63 E HA -0.089 4.261 4.350 0.000 0.000 0.190 63 E C -0.064 176.836 176.600 0.500 0.000 0.979 63 E CA 0.005 56.571 56.400 0.277 0.000 0.814 63 E CB 0.071 29.884 29.700 0.187 0.000 0.762 63 E HN 0.135 nan 8.360 nan 0.000 0.460 64 F N 3.531 123.653 119.950 0.287 0.000 2.613 64 F HA 0.097 4.624 4.527 0.000 0.000 0.341 64 F C -0.029 175.875 175.800 0.173 0.000 1.288 64 F CA -0.877 57.267 58.000 0.241 0.000 1.103 64 F CB -0.361 38.716 39.000 0.128 0.000 1.423 64 F HN -0.214 nan 8.300 nan 0.000 0.651 65 V N 1.984 122.006 119.914 0.179 0.000 2.973 65 V HA 0.465 4.585 4.120 0.000 0.000 0.314 65 V C 0.322 176.377 176.094 -0.065 0.000 1.066 65 V CA -1.249 61.075 62.300 0.039 0.000 1.021 65 V CB 1.015 32.897 31.823 0.098 0.000 1.076 65 V HN 0.493 nan 8.190 nan 0.000 0.462 66 E N 0.946 121.107 120.200 -0.064 0.000 2.437 66 E HA 0.462 4.812 4.350 0.000 0.000 0.263 66 E C 0.399 176.982 176.600 -0.029 0.000 1.030 66 E CA 1.031 57.394 56.400 -0.061 0.000 0.934 66 E CB 0.524 30.203 29.700 -0.036 0.000 0.943 66 E HN 1.267 nan 8.360 nan 0.000 0.444 67 G N 1.135 109.916 108.800 -0.032 0.000 2.356 67 G HA2 0.134 4.094 3.960 0.000 0.000 0.288 67 G HA3 0.134 4.094 3.960 0.000 0.000 0.288 67 G C -1.353 173.440 174.900 -0.179 0.000 1.302 67 G CA -1.082 43.936 45.100 -0.136 0.000 0.887 67 G HN 0.388 nan 8.290 nan 0.000 0.521 68 I N 0.836 121.219 120.570 -0.312 0.000 2.336 68 I HA 0.472 4.642 4.170 0.000 0.000 0.292 68 I C -0.788 175.093 176.117 -0.393 0.000 0.991 68 I CA -0.578 60.578 61.300 -0.240 0.000 1.227 68 I CB 1.206 39.135 38.000 -0.118 0.000 1.366 68 I HN 0.389 nan 8.210 nan 0.000 0.466 69 Y N 4.847 124.926 120.300 -0.368 0.000 2.509 69 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 69 Y C -0.012 175.737 175.900 -0.251 0.000 1.038 69 Y CA -0.865 57.030 58.100 -0.342 0.000 1.089 69 Y CB 1.874 39.899 38.460 -0.725 0.000 1.241 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.698 122.074 120.400 -0.040 0.000 2.463 70 K HA 0.685 5.005 4.320 0.000 0.000 0.255 70 K C -2.048 174.597 176.600 0.076 0.000 0.942 70 K CA -0.570 55.599 56.287 -0.196 0.000 0.814 70 K CB 1.309 33.251 32.500 -0.930 0.000 1.122 70 K HN 0.513 nan 8.250 nan 0.000 0.425 71 V N 3.981 123.961 119.914 0.110 0.000 2.347 71 V HA 0.283 4.403 4.120 0.000 0.000 0.280 71 V C -0.412 175.698 176.094 0.027 0.000 1.021 71 V CA -0.663 61.699 62.300 0.103 0.000 0.847 71 V CB 1.209 33.104 31.823 0.120 0.000 0.990 71 V HN 0.791 nan 8.190 nan 0.000 0.444 72 E N 4.815 125.035 120.200 0.033 0.000 2.166 72 E HA 0.615 4.965 4.350 0.000 0.000 0.275 72 E C -1.250 175.325 176.600 -0.041 0.000 0.941 72 E CA -0.625 55.735 56.400 -0.066 0.000 0.784 72 E CB 1.469 31.118 29.700 -0.086 0.000 1.115 72 E HN 0.647 nan 8.360 nan 0.000 0.399 73 I N 3.445 123.969 120.570 -0.078 0.000 2.382 73 I HA 0.140 4.310 4.170 0.000 0.000 0.286 73 I C -0.345 175.760 176.117 -0.021 0.000 1.002 73 I CA -0.844 60.418 61.300 -0.064 0.000 1.135 73 I CB 1.509 39.434 38.000 -0.127 0.000 1.288 73 I HN 0.460 nan 8.210 nan 0.000 0.448 74 D N 4.965 125.374 120.400 0.014 0.000 2.489 74 D HA -0.005 4.635 4.640 0.000 0.000 0.237 74 D C 1.460 177.782 176.300 0.036 0.000 1.212 74 D CA 0.090 54.123 54.000 0.053 0.000 1.058 74 D CB 0.619 41.460 40.800 0.069 0.000 1.098 74 D HN 0.687 nan 8.370 nan 0.000 0.509 75 T N 0.252 114.838 114.554 0.054 0.000 2.942 75 T HA -0.127 4.223 4.350 0.000 0.000 0.265 75 T C 1.815 176.628 174.700 0.189 0.000 1.062 75 T CA 0.707 62.849 62.100 0.070 0.000 1.139 75 T CB 0.026 68.966 68.868 0.120 0.000 0.883 75 T HN 0.270 nan 8.240 nan 0.000 0.468 76 K N 1.226 121.746 120.400 0.199 0.000 2.057 76 K HA -0.025 4.295 4.320 0.000 0.000 0.206 76 K C 2.504 179.200 176.600 0.161 0.000 1.050 76 K CA 1.383 57.798 56.287 0.214 0.000 0.935 76 K CB -0.320 32.258 32.500 0.131 0.000 0.715 76 K HN 0.294 nan 8.250 nan 0.000 0.439 77 S N -0.077 115.687 115.700 0.107 0.000 2.419 77 S HA -0.152 4.318 4.470 0.000 0.000 0.233 77 S C 1.480 176.107 174.600 0.045 0.000 1.016 77 S CA 1.030 59.273 58.200 0.070 0.000 0.974 77 S CB -0.415 62.821 63.200 0.060 0.000 0.786 77 S HN 0.402 nan 8.310 nan 0.000 0.492 78 Y N 0.920 121.154 120.300 -0.111 0.000 2.089 78 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 78 Y C 1.833 177.577 175.900 -0.260 0.000 1.139 78 Y CA 1.260 59.197 58.100 -0.271 0.000 1.123 78 Y CB -0.656 37.505 38.460 -0.497 0.000 0.980 78 Y HN 0.273 nan 8.280 nan 0.000 0.493 79 W N 0.769 122.086 121.300 0.028 0.000 2.374 79 W HA -0.121 4.539 4.660 0.000 0.000 0.288 79 W C 2.416 178.895 176.519 -0.067 0.000 1.218 79 W CA 1.160 58.477 57.345 -0.047 0.000 1.245 79 W CB -0.189 29.317 29.460 0.078 0.000 1.126 79 W HN -0.062 nan 8.180 nan 0.000 0.545 80 K N 0.262 120.753 120.400 0.152 0.000 2.026 80 K HA -0.161 4.159 4.320 0.000 0.000 0.208 80 K C 2.282 178.893 176.600 0.019 0.000 1.048 80 K CA 1.516 57.854 56.287 0.085 0.000 0.929 80 K CB -0.607 31.931 32.500 0.064 0.000 0.713 80 K HN 0.110 nan 8.250 nan 0.000 0.439 81 A N 0.778 123.569 122.820 -0.048 0.000 2.024 81 A HA -0.142 4.178 4.320 0.000 0.000 0.220 81 A C 1.783 179.309 177.584 -0.097 0.000 1.164 81 A CA 1.334 53.320 52.037 -0.085 0.000 0.643 81 A CB -0.236 18.683 19.000 -0.134 0.000 0.806 81 A HN 0.112 nan 8.150 nan 0.000 0.451 82 L N -1.657 119.497 121.223 -0.115 0.000 2.509 82 L HA 0.251 4.591 4.340 0.000 0.000 0.222 82 L C 1.756 178.648 176.870 0.036 0.000 1.123 82 L CA 1.070 55.877 54.840 -0.055 0.000 0.856 82 L CB -0.825 41.202 42.059 -0.052 0.000 0.985 82 L HN 0.657 nan 8.230 nan 0.000 0.456 83 G N 0.103 108.934 108.800 0.053 0.000 2.136 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 83 G C 0.236 175.187 174.900 0.086 0.000 0.989 83 G CA 0.201 45.337 45.100 0.060 0.000 0.682 83 G HN 0.286 nan 8.290 nan 0.000 0.522 84 I N 0.968 121.622 120.570 0.140 0.000 2.412 84 I HA 0.493 4.663 4.170 0.000 0.000 0.296 84 I C 0.747 176.934 176.117 0.117 0.000 0.987 84 I CA -0.660 60.709 61.300 0.116 0.000 1.180 84 I CB 2.041 40.103 38.000 0.104 0.000 1.340 84 I HN 0.055 nan 8.210 nan 0.000 0.455 85 S N 7.270 123.018 115.700 0.080 0.000 2.455 85 S HA 0.357 4.827 4.470 0.000 0.000 0.278 85 S C -2.130 172.507 174.600 0.062 0.000 1.216 85 S CA -1.039 57.212 58.200 0.085 0.000 1.055 85 S CB 0.219 63.475 63.200 0.092 0.000 0.939 85 S HN 0.371 nan 8.310 nan 0.000 0.494 86 P HA 0.319 nan 4.420 nan 0.000 0.285 86 P C 0.188 177.318 177.300 -0.284 0.000 1.285 86 P CA -0.687 62.335 63.100 -0.130 0.000 0.854 86 P CB 0.927 32.679 31.700 0.088 0.000 1.180 87 F N 0.493 119.987 119.950 -0.759 0.000 2.243 87 F HA 0.133 4.660 4.527 -0.000 0.000 0.287 87 F C 0.970 176.470 175.800 -0.501 0.000 1.067 87 F CA 0.731 58.214 58.000 -0.861 0.000 1.304 87 F CB -0.697 37.433 39.000 -1.450 0.000 1.087 87 F HN 0.279 nan 8.300 nan 0.000 0.513 88 H N 0.762 119.774 119.070 -0.096 0.000 2.707 88 H HA 0.110 4.666 4.556 0.000 0.000 0.359 88 H C 1.181 176.426 175.328 -0.138 0.000 1.113 88 H CA 0.106 56.095 56.048 -0.098 0.000 1.422 88 H CB 0.578 30.439 29.762 0.165 0.000 1.443 88 H HN 0.094 nan 8.280 nan 0.000 0.591 89 E N 1.286 121.421 120.200 -0.107 0.000 2.072 89 E HA -0.060 4.290 4.350 0.000 0.000 0.190 89 E C 0.368 176.946 176.600 -0.036 0.000 0.982 89 E CA 1.139 57.456 56.400 -0.138 0.000 0.803 89 E CB 0.185 29.722 29.700 -0.272 0.000 0.755 89 E HN 0.819 nan 8.360 nan 0.000 0.453 90 H N -3.619 115.484 119.070 0.055 0.000 2.950 90 H HA 0.630 5.186 4.556 0.000 0.000 0.307 90 H C -1.406 173.856 175.328 -0.109 0.000 1.403 90 H CA -0.747 55.292 56.048 -0.014 0.000 1.145 90 H CB 0.811 30.555 29.762 -0.030 0.000 1.844 90 H HN -0.044 nan 8.280 nan 0.000 0.515 91 A N 1.015 123.828 122.820 -0.012 0.000 2.324 91 A HA 0.553 4.873 4.320 0.000 0.000 0.330 91 A C -0.551 177.004 177.584 -0.048 0.000 1.165 91 A CA -0.624 51.195 52.037 -0.364 0.000 0.813 91 A CB 1.244 19.666 19.000 -0.963 0.000 1.197 91 A HN 0.658 nan 8.150 nan 0.000 0.484 92 E N 0.444 120.664 120.200 0.033 0.000 2.293 92 E HA 0.555 4.905 4.350 0.000 0.000 0.270 92 E C -1.661 174.981 176.600 0.071 0.000 0.879 92 E CA -0.747 55.678 56.400 0.041 0.000 0.756 92 E CB 2.577 32.316 29.700 0.065 0.000 1.208 92 E HN 0.344 nan 8.360 nan 0.000 0.428 93 V N 2.792 122.741 119.914 0.059 0.000 2.447 93 V HA 0.283 4.403 4.120 0.000 0.000 0.292 93 V C -0.629 175.582 176.094 0.194 0.000 1.021 93 V CA -0.797 61.574 62.300 0.119 0.000 0.850 93 V CB 1.553 33.426 31.823 0.085 0.000 1.005 93 V HN 0.403 nan 8.190 nan 0.000 0.426 94 V N 6.673 126.698 119.914 0.186 0.000 2.398 94 V HA 0.734 4.854 4.120 0.000 0.000 0.286 94 V C -0.437 175.835 176.094 0.297 0.000 1.026 94 V CA -0.456 61.949 62.300 0.176 0.000 0.868 94 V CB 1.144 33.032 31.823 0.108 0.000 0.982 94 V HN 0.815 nan 8.190 nan 0.000 0.443 95 F N 1.293 121.286 119.950 0.071 0.000 2.668 95 F HA 0.744 5.271 4.527 0.000 0.000 0.309 95 F C -0.536 175.306 175.800 0.070 0.000 1.117 95 F CA -0.955 57.065 58.000 0.034 0.000 0.951 95 F CB 1.472 40.436 39.000 -0.060 0.000 1.323 95 F HN 0.206 nan 8.300 nan 0.000 0.451 96 T N 2.236 116.831 114.554 0.069 0.000 2.744 96 T HA 0.684 5.034 4.350 0.000 0.000 0.291 96 T C -0.159 174.577 174.700 0.060 0.000 0.957 96 T CA -0.214 61.883 62.100 -0.006 0.000 1.002 96 T CB 0.955 69.844 68.868 0.035 0.000 0.919 96 T HN 0.903 nan 8.240 nan 0.000 0.468 97 A N 4.162 126.967 122.820 -0.025 0.000 2.302 97 A HA 0.547 4.867 4.320 0.000 0.000 0.295 97 A C 0.181 177.773 177.584 0.014 0.000 1.235 97 A CA -0.562 51.465 52.037 -0.017 0.000 0.876 97 A CB -0.199 18.550 19.000 -0.417 0.000 1.133 97 A HN 0.756 nan 8.150 nan 0.000 0.533 98 N N 2.068 120.834 118.700 0.111 0.000 2.399 98 N HA 0.300 5.040 4.740 0.000 0.000 0.280 98 N C 0.172 175.721 175.510 0.066 0.000 1.008 98 N CA -0.504 52.587 53.050 0.068 0.000 0.894 98 N CB 1.356 39.891 38.487 0.080 0.000 1.273 98 N HN 0.496 nan 8.380 nan 0.000 0.486 99 D N 0.662 121.076 120.400 0.024 0.000 2.133 99 D HA -0.205 4.435 4.640 0.000 0.000 0.192 99 D C 1.406 177.719 176.300 0.022 0.000 1.001 99 D CA 1.784 55.794 54.000 0.017 0.000 0.844 99 D CB -0.241 40.564 40.800 0.008 0.000 0.944 99 D HN 0.683 nan 8.370 nan 0.000 0.447 100 S N -0.536 115.179 115.700 0.025 0.000 2.584 100 S HA 0.082 4.552 4.470 0.000 0.000 0.240 100 S C 1.183 175.800 174.600 0.028 0.000 0.975 100 S CA 0.455 58.669 58.200 0.022 0.000 0.949 100 S CB -0.333 62.880 63.200 0.022 0.000 0.761 100 S HN 0.252 nan 8.310 nan 0.000 0.536 101 G N 1.425 110.250 108.800 0.043 0.000 2.583 101 G HA2 0.600 4.560 3.960 0.000 0.000 0.280 101 G HA3 0.600 4.560 3.960 0.000 0.000 0.280 101 G C -2.907 171.997 174.900 0.006 0.000 1.376 101 G CA -1.988 43.143 45.100 0.051 0.000 1.043 101 G HN 0.222 nan 8.290 nan 0.000 0.538 102 P HA 0.270 nan 4.420 nan 0.000 0.270 102 P C 0.487 177.635 177.300 -0.253 0.000 1.223 102 P CA -0.155 62.863 63.100 -0.135 0.000 0.785 102 P CB 1.192 32.791 31.700 -0.168 0.000 0.923 103 R N 0.256 120.619 120.500 -0.227 0.000 2.087 103 R HA 0.128 4.468 4.340 0.000 0.000 0.216 103 R C 0.970 177.091 176.300 -0.297 0.000 1.114 103 R CA 0.283 56.268 56.100 -0.190 0.000 1.002 103 R CB 0.101 30.362 30.300 -0.065 0.000 0.903 103 R HN 0.339 nan 8.270 nan 0.000 0.445 104 R N 0.736 121.067 120.500 -0.283 0.000 2.390 104 R HA 0.129 4.469 4.340 0.000 0.000 0.291 104 R C -1.420 174.655 176.300 -0.376 0.000 1.070 104 R CA 0.166 56.133 56.100 -0.223 0.000 1.014 104 R CB 0.646 30.881 30.300 -0.109 0.000 1.007 104 R HN -0.023 nan 8.270 nan 0.000 0.466 105 Y N 0.580 120.886 120.300 0.010 0.000 2.346 105 Y HA 0.262 4.812 4.550 0.000 0.000 0.332 105 Y C -0.058 175.787 175.900 -0.091 0.000 0.985 105 Y CA -0.510 57.560 58.100 -0.050 0.000 1.112 105 Y CB 2.442 40.861 38.460 -0.068 0.000 1.170 105 Y HN 0.387 nan 8.280 nan 0.000 0.447 106 T N 5.385 119.974 114.554 0.059 0.000 2.791 106 T HA 0.465 4.815 4.350 0.000 0.000 0.288 106 T C -0.513 174.159 174.700 -0.047 0.000 0.999 106 T CA -0.462 61.632 62.100 -0.010 0.000 0.952 106 T CB 0.312 69.172 68.868 -0.013 0.000 0.938 106 T HN 0.212 nan 8.240 nan 0.000 0.444 107 I N 3.732 124.248 120.570 -0.090 0.000 2.297 107 I HA 0.474 4.644 4.170 0.000 0.000 0.291 107 I C 0.607 176.673 176.117 -0.084 0.000 1.033 107 I CA -1.185 60.043 61.300 -0.120 0.000 1.253 107 I CB 0.158 38.070 38.000 -0.147 0.000 1.396 107 I HN 0.637 nan 8.210 nan 0.000 0.476 108 A N 5.851 128.635 122.820 -0.060 0.000 2.305 108 A HA 0.887 5.207 4.320 0.000 0.000 0.322 108 A C -0.152 177.415 177.584 -0.028 0.000 1.187 108 A CA -0.474 51.536 52.037 -0.044 0.000 0.825 108 A CB 0.975 19.959 19.000 -0.026 0.000 1.164 108 A HN 0.786 nan 8.150 nan 0.000 0.498 109 A N 1.943 124.742 122.820 -0.036 0.000 2.359 109 A HA 0.644 4.964 4.320 0.000 0.000 0.303 109 A C -1.230 176.355 177.584 0.001 0.000 1.066 109 A CA -0.396 51.633 52.037 -0.014 0.000 0.730 109 A CB 0.982 19.941 19.000 -0.069 0.000 1.211 109 A HN 1.322 nan 8.150 nan 0.000 0.439 110 L N 3.584 124.846 121.223 0.064 0.000 2.298 110 L HA 0.654 4.994 4.340 0.000 0.000 0.284 110 L C -1.113 175.857 176.870 0.167 0.000 1.013 110 L CA -0.204 54.690 54.840 0.089 0.000 0.824 110 L CB 0.892 43.004 42.059 0.089 0.000 1.221 110 L HN 0.634 nan 8.230 nan 0.000 0.418 111 L N 3.974 125.315 121.223 0.197 0.000 2.325 111 L HA 0.701 5.041 4.340 0.000 0.000 0.278 111 L C 0.041 177.252 176.870 0.568 0.000 1.023 111 L CA -0.397 54.672 54.840 0.380 0.000 0.811 111 L CB 1.748 44.003 42.059 0.326 0.000 1.249 111 L HN 0.580 nan 8.230 nan 0.000 0.431 112 S N 1.363 117.361 115.700 0.497 0.000 2.569 112 S HA 0.418 4.888 4.470 0.000 0.000 0.280 112 S C -2.064 172.445 174.600 -0.152 0.000 1.111 112 S CA -0.893 57.412 58.200 0.175 0.000 0.887 112 S CB 2.452 65.726 63.200 0.122 0.000 1.095 112 S HN 0.346 nan 8.310 nan 0.000 0.476 113 P HA -0.077 nan 4.420 nan 0.000 0.216 113 P C 0.111 177.295 177.300 -0.193 0.000 1.150 113 P CA 1.424 64.065 63.100 -0.765 0.000 0.843 113 P CB 0.074 31.451 31.700 -0.537 0.000 0.787 114 Y N -2.121 118.122 120.300 -0.094 0.000 2.531 114 Y HA 0.444 4.994 4.550 -0.000 0.000 0.249 114 Y C 0.746 176.716 175.900 0.118 0.000 1.168 114 Y CA -0.021 58.068 58.100 -0.020 0.000 1.226 114 Y CB 0.637 39.012 38.460 -0.141 0.000 1.177 114 Y HN -0.168 nan 8.280 nan 0.000 0.527 115 S N -0.153 115.738 115.700 0.319 0.000 2.547 115 S HA 0.641 5.111 4.470 0.000 0.000 0.270 115 S C -2.015 172.755 174.600 0.282 0.000 1.150 115 S CA -0.507 57.846 58.200 0.256 0.000 0.850 115 S CB 0.932 64.203 63.200 0.118 0.000 1.118 115 S HN 0.164 nan 8.310 nan 0.000 0.461 116 Y N -0.389 119.950 120.300 0.066 0.000 2.558 116 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 116 Y C -0.974 174.929 175.900 0.006 0.000 1.125 116 Y CA -0.797 57.321 58.100 0.030 0.000 1.039 116 Y CB 0.915 39.368 38.460 -0.012 0.000 1.331 116 Y HN 0.445 nan 8.280 nan 0.000 0.456 117 S N 1.392 117.218 115.700 0.210 0.000 2.568 117 S HA 0.792 5.262 4.470 0.000 0.000 0.302 117 S C -1.010 173.699 174.600 0.182 0.000 1.082 117 S CA -0.596 57.672 58.200 0.115 0.000 1.009 117 S CB 1.815 65.056 63.200 0.069 0.000 1.069 117 S HN 0.878 nan 8.310 nan 0.000 0.500 118 T N 0.763 115.390 114.554 0.122 0.000 2.971 118 T HA 0.627 4.977 4.350 0.000 0.000 0.304 118 T C -1.039 173.683 174.700 0.037 0.000 1.038 118 T CA -0.340 61.815 62.100 0.091 0.000 1.007 118 T CB 1.645 70.589 68.868 0.127 0.000 1.055 118 T HN 0.528 nan 8.240 nan 0.000 0.451 119 T N 2.401 116.960 114.554 0.008 0.000 2.906 119 T HA 0.871 5.221 4.350 0.000 0.000 0.295 119 T C -1.003 173.676 174.700 -0.035 0.000 1.075 119 T CA 0.009 62.105 62.100 -0.007 0.000 1.005 119 T CB 1.415 70.285 68.868 0.003 0.000 1.136 119 T HN 1.143 nan 8.240 nan 0.000 0.498 120 A N 1.755 124.553 122.820 -0.036 0.000 2.530 120 A HA 0.922 5.243 4.320 0.000 0.000 0.288 120 A C 0.139 177.727 177.584 0.006 0.000 1.172 120 A CA -0.346 51.662 52.037 -0.048 0.000 0.733 120 A CB 0.894 19.819 19.000 -0.125 0.000 1.320 120 A HN 1.756 nan 8.150 nan 0.000 0.419 121 V N -0.972 118.973 119.914 0.051 0.000 3.886 121 V HA 0.031 4.151 4.120 0.000 0.000 0.551 121 V C 0.576 176.683 176.094 0.023 0.000 0.715 121 V CA 2.160 64.510 62.300 0.084 0.000 2.122 121 V CB -0.404 31.523 31.823 0.173 0.000 2.499 121 V HN 2.604 nan 8.190 nan 0.000 0.524 122 T N 0.783 115.332 114.554 -0.009 0.000 2.680 122 T HA 0.407 4.758 4.350 0.000 0.000 0.283 122 T C -0.112 174.553 174.700 -0.058 0.000 1.774 122 T CA 0.867 62.953 62.100 -0.023 0.000 0.969 122 T CB 0.750 69.607 68.868 -0.018 0.000 2.053 122 T HN 1.239 nan 8.240 nan 0.000 0.426 123 N N -0.903 117.764 118.700 -0.055 0.000 2.801 123 N HA 0.395 5.135 4.740 0.000 0.000 0.280 123 N C -1.747 173.728 175.510 -0.058 0.000 0.835 123 N CA 0.545 53.551 53.050 -0.073 0.000 1.145 123 N CB -0.369 38.084 38.487 -0.056 0.000 1.516 123 N HN 0.352 nan 8.380 nan 0.000 1.122 124 P HA -0.011 nan 4.420 nan 0.000 0.210 124 P C 0.153 177.436 177.300 -0.028 0.000 1.189 124 P CA 1.652 64.735 63.100 -0.029 0.000 0.920 124 P CB 0.263 31.951 31.700 -0.020 0.000 0.782 125 K N -3.227 117.159 120.400 -0.023 0.000 2.236 125 K HA 0.116 4.436 4.320 0.000 0.000 0.282 125 K C -0.683 175.910 176.600 -0.011 0.000 0.612 125 K CA -0.597 55.679 56.287 -0.018 0.000 0.506 125 K CB -0.043 32.446 32.500 -0.018 0.000 1.366 125 K HN -0.247 nan 8.250 nan 0.000 0.416 126 E N 0.000 120.194 120.200 -0.010 0.000 2.725 126 E HA 0.000 4.350 4.350 0.000 0.000 0.291 126 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 126 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440