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 1bze_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTMA VVTNPKE 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 0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 P HA 0.202 nan 4.420 nan 0.000 0.258 2 P C 0.582 177.887 177.300 0.009 0.000 1.563 2 P CA 0.372 63.473 63.100 0.002 0.000 1.241 2 P CB -0.214 31.484 31.700 -0.005 0.000 1.811 3 T N -1.192 113.370 114.554 0.013 0.000 2.833 3 T HA 0.518 4.868 4.350 0.001 0.000 0.312 3 T C 1.376 176.085 174.700 0.015 0.000 1.085 3 T CA 0.103 62.216 62.100 0.022 0.000 0.955 3 T CB 0.340 69.224 68.868 0.027 0.000 1.353 3 T HN 0.407 nan 8.240 nan 0.000 0.544 4 G N -0.182 108.630 108.800 0.021 0.000 4.526 4 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 4 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 4 G C 0.882 175.784 174.900 0.003 0.000 1.428 4 G CA 1.321 46.428 45.100 0.011 0.000 0.928 4 G HN 1.520 nan 8.290 nan 0.000 0.639 5 T N -0.006 114.541 114.554 -0.013 0.000 3.259 5 T HA 0.494 4.845 4.350 0.001 0.000 0.287 5 T C 0.864 175.536 174.700 -0.046 0.000 0.874 5 T CA 1.408 63.482 62.100 -0.042 0.000 0.878 5 T CB -0.302 68.524 68.868 -0.069 0.000 1.223 5 T HN 1.652 nan 8.240 nan 0.000 0.630 6 G N 1.139 109.924 108.800 -0.025 0.000 2.491 6 G HA2 0.520 4.481 3.960 0.001 0.000 0.327 6 G HA3 0.520 4.481 3.960 0.001 0.000 0.327 6 G C -0.351 174.542 174.900 -0.011 0.000 1.189 6 G CA -0.751 44.334 45.100 -0.024 0.000 0.956 6 G HN 0.546 nan 8.290 nan 0.000 0.491 7 E N 0.911 121.103 120.200 -0.013 0.000 1.943 7 E HA 0.009 4.360 4.350 0.001 0.000 0.254 7 E C 0.808 177.408 176.600 -0.001 0.000 1.239 7 E CA 0.176 56.572 56.400 -0.007 0.000 1.027 7 E CB 0.152 29.848 29.700 -0.007 0.000 1.087 7 E HN 0.179 nan 8.360 nan 0.000 0.437 8 S N 3.158 118.867 115.700 0.014 0.000 2.359 8 S HA -0.182 4.288 4.470 0.001 0.000 0.224 8 S C 0.854 175.462 174.600 0.012 0.000 1.035 8 S CA 1.947 60.158 58.200 0.019 0.000 1.018 8 S CB -0.023 63.200 63.200 0.039 0.000 0.876 8 S HN 0.662 nan 8.310 nan 0.000 0.448 9 K N -1.459 118.951 120.400 0.016 0.000 2.817 9 K HA 0.397 4.717 4.320 0.001 0.000 0.183 9 K C -0.425 176.178 176.600 0.006 0.000 1.145 9 K CA -0.424 55.868 56.287 0.007 0.000 1.114 9 K CB -1.133 31.377 32.500 0.017 0.000 0.767 9 K HN 0.044 nan 8.250 nan 0.000 0.453 10 C N 3.401 122.703 119.300 0.003 0.000 2.319 10 C HA -0.076 4.385 4.460 0.001 0.000 0.220 10 C C -0.588 174.408 174.990 0.011 0.000 1.171 10 C CA 0.128 59.146 59.018 -0.001 0.000 2.806 10 C CB -0.514 27.227 27.740 0.001 0.000 1.681 10 C HN 0.616 nan 8.230 nan 0.000 0.321 11 P HA 0.052 nan 4.420 nan 0.000 0.225 11 P C 0.168 177.481 177.300 0.022 0.000 1.156 11 P CA 0.968 64.126 63.100 0.096 0.000 0.787 11 P CB 0.309 32.148 31.700 0.233 0.000 0.802 12 L N -0.077 121.038 121.223 -0.180 0.000 2.406 12 L HA 0.602 4.943 4.340 0.001 0.000 0.272 12 L C -0.982 175.839 176.870 -0.082 0.000 0.980 12 L CA -0.906 53.819 54.840 -0.193 0.000 0.831 12 L CB 1.951 43.686 42.059 -0.540 0.000 1.253 12 L HN -0.207 nan 8.230 nan 0.000 0.406 13 M N 5.145 124.733 119.600 -0.020 0.000 2.446 13 M HA 0.682 5.162 4.480 0.001 0.000 0.294 13 M C -1.929 174.340 176.300 -0.052 0.000 1.158 13 M CA -0.657 54.635 55.300 -0.013 0.000 0.899 13 M CB 2.233 34.882 32.600 0.081 0.000 1.687 13 M HN 0.386 nan 8.290 nan 0.000 0.455 14 V N 3.693 123.542 119.914 -0.108 0.000 2.540 14 V HA 0.570 4.690 4.120 0.001 0.000 0.302 14 V C -0.940 175.072 176.094 -0.137 0.000 1.035 14 V CA -0.709 61.524 62.300 -0.111 0.000 0.873 14 V CB 2.044 33.795 31.823 -0.119 0.000 0.992 14 V HN 0.801 nan 8.190 nan 0.000 0.428 15 K N 3.897 124.235 120.400 -0.103 0.000 2.463 15 K HA 0.743 5.064 4.320 0.001 0.000 0.255 15 K C -1.622 174.917 176.600 -0.100 0.000 0.942 15 K CA -0.366 55.862 56.287 -0.098 0.000 0.814 15 K CB 1.870 34.336 32.500 -0.056 0.000 1.122 15 K HN 0.416 nan 8.250 nan 0.000 0.425 16 V N 5.698 125.535 119.914 -0.129 0.000 2.540 16 V HA 0.554 4.674 4.120 0.001 0.000 0.302 16 V C -0.639 175.369 176.094 -0.144 0.000 1.035 16 V CA -0.855 61.353 62.300 -0.153 0.000 0.873 16 V CB 1.464 33.143 31.823 -0.240 0.000 0.992 16 V HN 0.679 nan 8.190 nan 0.000 0.428 17 L N 3.065 124.228 121.223 -0.101 0.000 2.362 17 L HA 0.604 4.944 4.340 0.001 0.000 0.271 17 L C -0.730 176.126 176.870 -0.024 0.000 1.002 17 L CA -0.593 54.215 54.840 -0.054 0.000 0.818 17 L CB 2.302 44.359 42.059 -0.003 0.000 1.298 17 L HN 0.573 nan 8.230 nan 0.000 0.420 18 D N 1.690 122.101 120.400 0.017 0.000 2.359 18 D HA 0.303 4.944 4.640 0.001 0.000 0.230 18 D C 0.520 176.945 176.300 0.208 0.000 1.118 18 D CA -0.222 53.862 54.000 0.140 0.000 0.844 18 D CB 2.164 43.062 40.800 0.164 0.000 1.059 18 D HN 0.627 nan 8.370 nan 0.000 0.493 19 A N 3.395 126.381 122.820 0.277 0.000 2.167 19 A HA 0.002 4.323 4.320 0.001 0.000 0.214 19 A C 1.934 179.641 177.584 0.205 0.000 1.151 19 A CA 0.430 52.593 52.037 0.210 0.000 0.735 19 A CB 0.163 19.276 19.000 0.189 0.000 0.802 19 A HN 0.493 nan 8.150 nan 0.000 0.467 20 V N -0.586 119.504 119.914 0.294 0.000 2.878 20 V HA -0.035 4.085 4.120 0.001 0.000 0.250 20 V C 2.186 178.389 176.094 0.183 0.000 1.075 20 V CA 1.468 63.904 62.300 0.226 0.000 1.096 20 V CB -0.478 31.517 31.823 0.287 0.000 0.724 20 V HN 0.541 nan 8.190 nan 0.000 0.467 21 R N -0.237 120.381 120.500 0.198 0.000 2.404 21 R HA 0.319 4.659 4.340 0.001 0.000 0.237 21 R C 1.280 177.641 176.300 0.102 0.000 0.907 21 R CA 0.586 56.769 56.100 0.138 0.000 1.063 21 R CB 0.750 31.136 30.300 0.143 0.000 1.134 21 R HN 0.446 nan 8.270 nan 0.000 0.529 22 G N 2.432 111.294 108.800 0.104 0.000 2.333 22 G HA2 -0.286 3.674 3.960 0.001 0.000 0.296 22 G HA3 -0.286 3.674 3.960 0.001 0.000 0.296 22 G C -0.148 174.788 174.900 0.061 0.000 1.059 22 G CA 0.638 45.783 45.100 0.074 0.000 1.050 22 G HN 0.457 nan 8.290 nan 0.000 0.508 23 S N -1.370 114.370 115.700 0.066 0.000 2.615 23 S HA 0.879 5.350 4.470 0.001 0.000 0.269 23 S C -3.102 171.516 174.600 0.029 0.000 1.161 23 S CA -0.936 57.292 58.200 0.047 0.000 0.817 23 S CB 3.072 66.305 63.200 0.055 0.000 1.131 23 S HN 0.315 nan 8.310 nan 0.000 0.467 24 P HA 0.399 nan 4.420 nan 0.000 0.274 24 P C -0.873 176.393 177.300 -0.057 0.000 1.231 24 P CA -0.235 62.845 63.100 -0.033 0.000 0.790 24 P CB 0.559 32.239 31.700 -0.033 0.000 0.951 25 A N 4.113 126.832 122.820 -0.168 0.000 2.343 25 A HA 0.413 4.733 4.320 0.001 0.000 0.305 25 A C 0.522 177.957 177.584 -0.249 0.000 1.308 25 A CA -0.636 51.183 52.037 -0.363 0.000 0.949 25 A CB -0.821 17.703 19.000 -0.794 0.000 1.148 25 A HN 0.426 nan 8.150 nan 0.000 0.545 26 I N 2.063 122.600 120.570 -0.054 0.000 2.440 26 I HA 0.164 4.335 4.170 0.001 0.000 0.294 26 I C 0.826 176.952 176.117 0.014 0.000 0.995 26 I CA -0.458 60.830 61.300 -0.020 0.000 1.306 26 I CB 0.776 38.789 38.000 0.022 0.000 1.407 26 I HN 0.823 nan 8.210 nan 0.000 0.501 27 N N 2.398 121.081 118.700 -0.029 0.000 2.776 27 N HA -0.138 4.603 4.740 0.001 0.000 0.250 27 N C -0.752 174.748 175.510 -0.017 0.000 1.112 27 N CA 0.141 53.183 53.050 -0.013 0.000 0.733 27 N CB -0.375 38.127 38.487 0.025 0.000 1.097 27 N HN 0.285 nan 8.380 nan 0.000 0.558 28 V N 1.111 120.969 119.914 -0.093 0.000 2.498 28 V HA 0.519 4.639 4.120 0.001 0.000 0.279 28 V C 0.937 176.971 176.094 -0.099 0.000 1.048 28 V CA -0.400 61.827 62.300 -0.122 0.000 0.967 28 V CB 1.521 33.167 31.823 -0.295 0.000 0.988 28 V HN 0.308 nan 8.190 nan 0.000 0.473 29 A N 5.304 128.095 122.820 -0.049 0.000 2.409 29 A HA 0.637 4.958 4.320 0.001 0.000 0.262 29 A C -0.392 177.153 177.584 -0.064 0.000 1.113 29 A CA -0.211 51.798 52.037 -0.048 0.000 0.790 29 A CB 0.436 19.475 19.000 0.065 0.000 1.046 29 A HN 0.716 nan 8.150 nan 0.000 0.496 30 V N 4.558 124.360 119.914 -0.187 0.000 2.577 30 V HA 0.388 4.508 4.120 0.001 0.000 0.303 30 V C -0.621 175.250 176.094 -0.372 0.000 1.042 30 V CA -0.585 61.611 62.300 -0.173 0.000 0.872 30 V CB 1.648 33.371 31.823 -0.167 0.000 0.998 30 V HN 0.951 nan 8.190 nan 0.000 0.423 31 H N 2.997 121.973 119.070 -0.156 0.000 2.547 31 H HA 0.603 5.160 4.556 0.001 0.000 0.342 31 H C -1.092 173.992 175.328 -0.407 0.000 1.048 31 H CA -0.462 55.404 56.048 -0.303 0.000 1.204 31 H CB 2.482 32.065 29.762 -0.299 0.000 1.493 31 H HN 0.413 nan 8.280 nan 0.000 0.511 32 V N 4.778 124.474 119.914 -0.364 0.000 2.483 32 V HA 0.374 4.495 4.120 0.001 0.000 0.295 32 V C -0.453 175.408 176.094 -0.389 0.000 1.035 32 V CA -0.557 61.627 62.300 -0.195 0.000 0.896 32 V CB 1.049 32.941 31.823 0.114 0.000 0.986 32 V HN 0.475 nan 8.190 nan 0.000 0.447 33 F N 2.471 122.511 119.950 0.150 0.000 2.611 33 F HA 0.758 5.286 4.527 0.001 0.000 0.324 33 F C 0.095 176.002 175.800 0.178 0.000 1.061 33 F CA -0.874 57.246 58.000 0.200 0.000 0.954 33 F CB 2.003 41.066 39.000 0.105 0.000 1.301 33 F HN 0.321 nan 8.300 nan 0.000 0.482 34 R N 1.416 122.129 120.500 0.354 0.000 2.628 34 R HA 0.459 4.799 4.340 0.001 0.000 0.288 34 R C -1.261 175.040 176.300 0.001 0.000 0.980 34 R CA -1.067 54.946 56.100 -0.145 0.000 0.891 34 R CB 1.602 31.609 30.300 -0.488 0.000 1.188 34 R HN 0.507 nan 8.270 nan 0.000 0.450 35 K N 2.591 122.842 120.400 -0.249 0.000 2.402 35 K HA 0.189 4.510 4.320 0.001 0.000 0.285 35 K C -0.700 175.702 176.600 -0.330 0.000 1.054 35 K CA 0.283 56.249 56.287 -0.536 0.000 1.001 35 K CB 0.872 33.004 32.500 -0.613 0.000 0.946 35 K HN 0.623 nan 8.250 nan 0.000 0.473 36 A N 3.665 126.322 122.820 -0.273 0.000 2.304 36 A HA 0.523 4.843 4.320 0.001 0.000 0.271 36 A C 1.300 178.781 177.584 -0.172 0.000 1.091 36 A CA 0.200 52.138 52.037 -0.164 0.000 0.812 36 A CB 0.498 19.438 19.000 -0.100 0.000 1.056 36 A HN 0.876 nan 8.150 nan 0.000 0.489 37 A N 0.789 123.538 122.820 -0.118 0.000 1.927 37 A HA -0.221 4.100 4.320 0.001 0.000 0.220 37 A C 1.549 179.067 177.584 -0.109 0.000 1.185 37 A CA 2.217 54.192 52.037 -0.103 0.000 0.639 37 A CB -0.686 18.273 19.000 -0.068 0.000 0.820 37 A HN 0.939 nan 8.150 nan 0.000 0.451 38 D N -1.240 119.098 120.400 -0.104 0.000 2.352 38 D HA -0.056 4.585 4.640 0.001 0.000 0.232 38 D C 0.113 176.332 176.300 -0.135 0.000 1.055 38 D CA 0.975 54.915 54.000 -0.099 0.000 0.891 38 D CB -0.634 40.121 40.800 -0.076 0.000 0.897 38 D HN 0.495 nan 8.370 nan 0.000 0.529 39 D N -0.505 119.781 120.400 -0.190 0.000 2.873 39 D HA -0.149 4.492 4.640 0.001 0.000 0.228 39 D C -0.799 175.303 176.300 -0.330 0.000 1.122 39 D CA 1.316 55.160 54.000 -0.261 0.000 0.758 39 D CB -1.316 39.369 40.800 -0.192 0.000 1.094 39 D HN 0.492 nan 8.370 nan 0.000 0.434 40 T N -3.762 110.587 114.554 -0.341 0.000 2.901 40 T HA 0.636 4.986 4.350 0.001 0.000 0.293 40 T C -0.354 174.107 174.700 -0.400 0.000 1.084 40 T CA -0.938 60.960 62.100 -0.338 0.000 1.008 40 T CB 0.875 69.656 68.868 -0.146 0.000 1.170 40 T HN 0.217 nan 8.240 nan 0.000 0.509 41 W N 2.273 123.518 121.300 -0.092 0.000 2.416 41 W HA 0.364 5.024 4.660 0.001 0.000 0.318 41 W C 0.790 177.340 176.519 0.051 0.000 1.150 41 W CA -0.647 56.652 57.345 -0.076 0.000 1.392 41 W CB 0.536 29.822 29.460 -0.291 0.000 1.311 41 W HN 0.774 nan 8.180 nan 0.000 0.436 42 E N 4.305 124.706 120.200 0.335 0.000 2.216 42 E HA 0.399 4.750 4.350 0.001 0.000 0.279 42 E C -2.493 174.381 176.600 0.458 0.000 0.997 42 E CA -2.541 54.043 56.400 0.306 0.000 0.817 42 E CB 1.329 31.130 29.700 0.169 0.000 1.096 42 E HN 0.063 nan 8.360 nan 0.000 0.393 43 P HA -0.039 nan 4.420 nan 0.000 0.263 43 P C -1.092 176.326 177.300 0.196 0.000 1.195 43 P CA 0.214 63.466 63.100 0.253 0.000 0.762 43 P CB 0.145 31.951 31.700 0.177 0.000 0.799 44 F N 4.213 124.148 119.950 -0.026 0.000 2.490 44 F HA 0.559 5.086 4.527 0.001 0.000 0.280 44 F C 0.303 176.089 175.800 -0.024 0.000 1.030 44 F CA 0.574 58.594 58.000 0.033 0.000 1.367 44 F CB 0.365 39.451 39.000 0.143 0.000 1.131 44 F HN 0.342 nan 8.300 nan 0.000 0.632 45 A N -0.384 122.397 122.820 -0.065 0.000 2.601 45 A HA 0.644 4.965 4.320 0.001 0.000 0.291 45 A C -1.173 176.297 177.584 -0.190 0.000 1.075 45 A CA 0.028 51.956 52.037 -0.182 0.000 0.671 45 A CB 0.643 19.537 19.000 -0.175 0.000 1.277 45 A HN 0.494 nan 8.150 nan 0.000 0.417 46 S N -0.611 114.953 115.700 -0.227 0.000 2.570 46 S HA 0.963 5.434 4.470 0.001 0.000 0.270 46 S C -0.251 174.184 174.600 -0.274 0.000 1.149 46 S CA -0.024 57.971 58.200 -0.342 0.000 0.837 46 S CB 1.327 64.228 63.200 -0.498 0.000 1.124 46 S HN 2.615 nan 8.310 nan 0.000 0.465 47 G N 0.554 109.173 108.800 -0.302 0.000 2.488 47 G HA2 0.617 4.577 3.960 0.001 0.000 0.301 47 G HA3 0.617 4.577 3.960 0.001 0.000 0.301 47 G C -2.256 172.526 174.900 -0.196 0.000 1.339 47 G CA -0.884 44.090 45.100 -0.210 0.000 0.803 47 G HN 0.743 nan 8.290 nan 0.000 0.482 48 K N 0.181 120.493 120.400 -0.146 0.000 2.371 48 K HA 0.611 4.931 4.320 0.001 0.000 0.251 48 K C -0.062 176.463 176.600 -0.127 0.000 0.934 48 K CA -0.654 55.560 56.287 -0.123 0.000 0.798 48 K CB 2.115 34.563 32.500 -0.086 0.000 1.204 48 K HN 0.783 nan 8.250 nan 0.000 0.427 49 T N -0.670 113.804 114.554 -0.134 0.000 2.919 49 T HA 0.128 4.479 4.350 0.001 0.000 0.302 49 T C 0.775 175.410 174.700 -0.108 0.000 1.031 49 T CA -0.698 61.314 62.100 -0.145 0.000 1.127 49 T CB 0.916 69.683 68.868 -0.169 0.000 0.952 49 T HN 0.561 nan 8.240 nan 0.000 0.540 50 S N 2.040 117.676 115.700 -0.106 0.000 2.596 50 S HA 0.199 4.669 4.470 0.001 0.000 0.262 50 S C 1.242 175.812 174.600 -0.050 0.000 1.218 50 S CA -0.881 57.280 58.200 -0.065 0.000 0.998 50 S CB 0.264 63.433 63.200 -0.051 0.000 1.060 50 S HN 0.763 nan 8.310 nan 0.000 0.552 51 E N 0.987 121.171 120.200 -0.027 0.000 2.204 51 E HA -0.104 4.246 4.350 0.001 0.000 0.195 51 E C 1.979 178.570 176.600 -0.016 0.000 0.990 51 E CA 1.477 57.868 56.400 -0.015 0.000 0.821 51 E CB -0.496 29.201 29.700 -0.005 0.000 0.750 51 E HN 0.768 nan 8.360 nan 0.000 0.477 52 S N -0.626 115.063 115.700 -0.019 0.000 2.593 52 S HA 0.254 4.725 4.470 0.001 0.000 0.217 52 S C 1.534 176.108 174.600 -0.043 0.000 0.966 52 S CA 0.368 58.559 58.200 -0.016 0.000 0.914 52 S CB 0.334 63.539 63.200 0.009 0.000 0.776 52 S HN 0.324 nan 8.310 nan 0.000 0.523 53 G N 0.702 109.459 108.800 -0.071 0.000 2.153 53 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 53 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 53 G C -0.294 174.523 174.900 -0.138 0.000 0.994 53 G CA 0.312 45.346 45.100 -0.110 0.000 0.698 53 G HN 0.629 nan 8.290 nan 0.000 0.521 54 E N -1.144 118.964 120.200 -0.155 0.000 2.235 54 E HA 0.754 5.105 4.350 0.001 0.000 0.265 54 E C -0.856 175.507 176.600 -0.395 0.000 0.940 54 E CA -1.104 55.134 56.400 -0.270 0.000 0.819 54 E CB 2.202 31.738 29.700 -0.273 0.000 1.206 54 E HN 0.171 nan 8.360 nan 0.000 0.409 55 L N 2.251 123.165 121.223 -0.515 0.000 2.441 55 L HA 0.376 4.716 4.340 0.001 0.000 0.270 55 L C -1.648 174.923 176.870 -0.498 0.000 0.973 55 L CA -0.159 54.421 54.840 -0.433 0.000 0.842 55 L CB 0.904 42.813 42.059 -0.250 0.000 1.239 55 L HN 0.624 nan 8.230 nan 0.000 0.406 56 H N 2.410 121.438 119.070 -0.070 0.000 2.812 56 H HA 0.738 5.294 4.556 0.001 0.000 0.355 56 H C 0.787 176.071 175.328 -0.072 0.000 1.207 56 H CA -0.510 55.498 56.048 -0.067 0.000 1.217 56 H CB 1.730 31.460 29.762 -0.054 0.000 1.874 56 H HN 0.723 nan 8.280 nan 0.000 0.581 57 G N 0.204 109.045 108.800 0.067 0.000 2.168 57 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 57 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 57 G C 0.806 175.676 174.900 -0.050 0.000 0.997 57 G CA 0.639 45.738 45.100 -0.001 0.000 0.708 57 G HN 0.516 nan 8.290 nan 0.000 0.520 58 L N -1.118 120.063 121.223 -0.070 0.000 2.141 58 L HA 0.151 4.492 4.340 0.001 0.000 0.209 58 L C 1.766 178.568 176.870 -0.114 0.000 1.094 58 L CA 1.938 56.719 54.840 -0.098 0.000 0.763 58 L CB -0.042 41.962 42.059 -0.091 0.000 0.908 58 L HN 0.480 nan 8.230 nan 0.000 0.437 59 T N -3.066 111.430 114.554 -0.097 0.000 2.647 59 T HA 0.315 4.666 4.350 0.001 0.000 0.295 59 T C -0.866 173.818 174.700 -0.027 0.000 1.126 59 T CA -0.377 61.680 62.100 -0.072 0.000 1.040 59 T CB 2.086 70.989 68.868 0.059 0.000 1.472 59 T HN -0.099 nan 8.240 nan 0.000 0.500 60 T N -0.225 114.358 114.554 0.048 0.000 2.916 60 T HA 0.430 4.780 4.350 0.001 0.000 0.292 60 T C 0.786 175.586 174.700 0.166 0.000 1.064 60 T CA 0.010 62.154 62.100 0.073 0.000 1.011 60 T CB 1.741 70.641 68.868 0.052 0.000 1.152 60 T HN 0.780 nan 8.240 nan 0.000 0.510 61 E N 1.273 121.564 120.200 0.151 0.000 2.204 61 E HA -0.086 4.264 4.350 0.001 0.000 0.194 61 E C 1.249 177.966 176.600 0.195 0.000 0.989 61 E CA 1.461 57.984 56.400 0.205 0.000 0.824 61 E CB 0.060 29.847 29.700 0.144 0.000 0.756 61 E HN 0.527 nan 8.360 nan 0.000 0.477 62 E N 0.632 120.921 120.200 0.148 0.000 2.158 62 E HA -0.152 4.199 4.350 0.001 0.000 0.191 62 E C 1.769 178.466 176.600 0.162 0.000 0.982 62 E CA 1.257 57.733 56.400 0.127 0.000 0.823 62 E CB -0.022 29.730 29.700 0.086 0.000 0.766 62 E HN 0.689 nan 8.360 nan 0.000 0.468 63 E N -0.248 120.080 120.200 0.212 0.000 2.276 63 E HA -0.074 4.276 4.350 0.001 0.000 0.193 63 E C 0.129 177.016 176.600 0.479 0.000 0.983 63 E CA -0.212 56.354 56.400 0.276 0.000 0.861 63 E CB 0.066 29.885 29.700 0.200 0.000 0.817 63 E HN -0.038 nan 8.360 nan 0.000 0.485 64 F N 4.034 124.149 119.950 0.275 0.000 2.651 64 F HA 0.134 4.661 4.527 0.000 0.000 0.347 64 F C 0.035 175.928 175.800 0.155 0.000 1.284 64 F CA -1.091 57.046 58.000 0.229 0.000 1.175 64 F CB -0.445 38.629 39.000 0.124 0.000 1.542 64 F HN -0.153 nan 8.300 nan 0.000 0.661 65 V N 1.746 121.761 119.914 0.168 0.000 3.295 65 V HA 0.373 4.494 4.120 0.001 0.000 0.308 65 V C 0.461 176.514 176.094 -0.068 0.000 1.068 65 V CA -1.222 61.100 62.300 0.038 0.000 1.062 65 V CB 0.790 32.665 31.823 0.087 0.000 1.162 65 V HN 0.547 nan 8.190 nan 0.000 0.456 66 E N 0.271 120.436 120.200 -0.059 0.000 2.442 66 E HA 0.460 4.810 4.350 0.001 0.000 0.262 66 E C 0.127 176.703 176.600 -0.040 0.000 1.004 66 E CA 0.835 57.196 56.400 -0.065 0.000 0.928 66 E CB 0.185 29.861 29.700 -0.040 0.000 0.937 66 E HN 1.325 nan 8.360 nan 0.000 0.446 67 G N 2.648 111.427 108.800 -0.035 0.000 2.320 67 G HA2 0.203 4.163 3.960 0.001 0.000 0.297 67 G HA3 0.203 4.163 3.960 0.001 0.000 0.297 67 G C -1.384 173.420 174.900 -0.161 0.000 1.344 67 G CA -0.915 44.089 45.100 -0.160 0.000 0.851 67 G HN 0.522 nan 8.290 nan 0.000 0.567 68 I N 0.868 121.267 120.570 -0.285 0.000 2.336 68 I HA 0.478 4.648 4.170 0.001 0.000 0.292 68 I C -0.801 175.177 176.117 -0.232 0.000 0.991 68 I CA -0.623 60.578 61.300 -0.164 0.000 1.227 68 I CB 1.243 39.196 38.000 -0.079 0.000 1.366 68 I HN 0.399 nan 8.210 nan 0.000 0.466 69 Y N 4.792 124.861 120.300 -0.385 0.000 2.549 69 Y HA 0.518 5.068 4.550 0.000 0.000 0.339 69 Y C -0.053 175.669 175.900 -0.297 0.000 1.053 69 Y CA -0.979 56.915 58.100 -0.343 0.000 1.105 69 Y CB 1.777 39.834 38.460 -0.670 0.000 1.258 69 Y HN 0.365 nan 8.280 nan 0.000 0.478 70 K N 1.405 121.767 120.400 -0.064 0.000 2.545 70 K HA 0.656 4.977 4.320 0.001 0.000 0.252 70 K C -2.157 174.458 176.600 0.024 0.000 0.948 70 K CA -0.521 55.647 56.287 -0.200 0.000 0.827 70 K CB 1.270 33.242 32.500 -0.880 0.000 1.128 70 K HN 0.522 nan 8.250 nan 0.000 0.429 71 V N 4.103 124.078 119.914 0.102 0.000 2.364 71 V HA 0.243 4.364 4.120 0.001 0.000 0.272 71 V C -0.267 175.838 176.094 0.018 0.000 1.036 71 V CA -0.504 61.846 62.300 0.083 0.000 0.880 71 V CB 1.147 33.041 31.823 0.118 0.000 0.991 71 V HN 0.805 nan 8.190 nan 0.000 0.460 72 E N 5.278 125.486 120.200 0.013 0.000 2.145 72 E HA 0.539 4.890 4.350 0.001 0.000 0.270 72 E C -1.237 175.350 176.600 -0.022 0.000 0.906 72 E CA -0.623 55.754 56.400 -0.037 0.000 0.761 72 E CB 1.324 31.016 29.700 -0.014 0.000 1.116 72 E HN 0.642 nan 8.360 nan 0.000 0.408 73 I N 3.772 124.311 120.570 -0.052 0.000 2.355 73 I HA 0.107 4.277 4.170 0.001 0.000 0.288 73 I C -0.084 176.035 176.117 0.004 0.000 0.999 73 I CA -0.724 60.544 61.300 -0.053 0.000 1.163 73 I CB 1.357 39.281 38.000 -0.126 0.000 1.316 73 I HN 0.467 nan 8.210 nan 0.000 0.454 74 D N 5.097 125.520 120.400 0.038 0.000 2.597 74 D HA -0.022 4.618 4.640 0.001 0.000 0.228 74 D C 1.515 177.850 176.300 0.059 0.000 1.120 74 D CA 0.064 54.115 54.000 0.086 0.000 1.083 74 D CB 0.491 41.350 40.800 0.098 0.000 1.116 74 D HN 0.683 nan 8.370 nan 0.000 0.487 75 T N -0.164 114.431 114.554 0.069 0.000 2.777 75 T HA -0.187 4.163 4.350 0.001 0.000 0.266 75 T C 1.857 176.677 174.700 0.201 0.000 1.040 75 T CA 0.886 63.037 62.100 0.084 0.000 1.141 75 T CB -0.050 68.911 68.868 0.154 0.000 0.868 75 T HN 0.277 nan 8.240 nan 0.000 0.444 76 K N 1.151 121.678 120.400 0.211 0.000 2.020 76 K HA -0.150 4.171 4.320 0.001 0.000 0.212 76 K C 2.617 179.320 176.600 0.171 0.000 1.050 76 K CA 1.849 58.261 56.287 0.208 0.000 0.929 76 K CB -0.450 32.120 32.500 0.116 0.000 0.714 76 K HN 0.361 nan 8.250 nan 0.000 0.443 77 S N -0.108 115.664 115.700 0.121 0.000 2.383 77 S HA -0.187 4.284 4.470 0.001 0.000 0.229 77 S C 1.587 176.229 174.600 0.069 0.000 1.030 77 S CA 1.370 59.622 58.200 0.087 0.000 1.002 77 S CB -0.487 62.758 63.200 0.075 0.000 0.829 77 S HN 0.412 nan 8.310 nan 0.000 0.467 78 Y N 0.870 121.122 120.300 -0.080 0.000 2.089 78 Y HA -0.178 4.373 4.550 0.001 0.000 0.282 78 Y C 1.940 177.737 175.900 -0.171 0.000 1.139 78 Y CA 1.262 59.235 58.100 -0.210 0.000 1.123 78 Y CB -0.728 37.481 38.460 -0.418 0.000 0.980 78 Y HN 0.268 nan 8.280 nan 0.000 0.493 79 W N 0.768 122.066 121.300 -0.003 0.000 2.363 79 W HA -0.163 4.497 4.660 0.001 0.000 0.296 79 W C 2.457 178.926 176.519 -0.083 0.000 1.212 79 W CA 1.343 58.647 57.345 -0.068 0.000 1.260 79 W CB -0.186 29.317 29.460 0.070 0.000 1.131 79 W HN -0.047 nan 8.180 nan 0.000 0.530 80 K N 0.036 120.541 120.400 0.175 0.000 2.097 80 K HA -0.117 4.203 4.320 0.001 0.000 0.206 80 K C 2.209 178.827 176.600 0.029 0.000 1.049 80 K CA 1.365 57.709 56.287 0.095 0.000 0.933 80 K CB -0.512 32.036 32.500 0.079 0.000 0.717 80 K HN 0.089 nan 8.250 nan 0.000 0.442 81 A N 0.498 123.301 122.820 -0.028 0.000 2.125 81 A HA -0.102 4.218 4.320 0.001 0.000 0.219 81 A C 1.612 179.152 177.584 -0.075 0.000 1.156 81 A CA 1.179 53.181 52.037 -0.059 0.000 0.671 81 A CB -0.141 18.804 19.000 -0.092 0.000 0.794 81 A HN 0.104 nan 8.150 nan 0.000 0.459 82 L N -1.517 119.656 121.223 -0.083 0.000 2.592 82 L HA 0.287 4.627 4.340 0.001 0.000 0.227 82 L C 1.650 178.539 176.870 0.032 0.000 1.127 82 L CA 0.925 55.739 54.840 -0.043 0.000 0.884 82 L CB -0.512 41.515 42.059 -0.054 0.000 1.065 82 L HN 0.598 nan 8.230 nan 0.000 0.457 83 G N -0.011 108.814 108.800 0.043 0.000 2.136 83 G HA2 -0.256 3.704 3.960 0.001 0.000 0.242 83 G HA3 -0.256 3.704 3.960 0.001 0.000 0.242 83 G C 0.313 175.253 174.900 0.068 0.000 0.989 83 G CA 0.105 45.234 45.100 0.048 0.000 0.682 83 G HN 0.276 nan 8.290 nan 0.000 0.522 84 I N 1.277 121.912 120.570 0.109 0.000 2.433 84 I HA 0.377 4.548 4.170 0.001 0.000 0.292 84 I C 0.120 176.301 176.117 0.106 0.000 1.001 84 I CA -0.758 60.604 61.300 0.103 0.000 1.119 84 I CB 2.080 40.151 38.000 0.117 0.000 1.289 84 I HN 0.038 nan 8.210 nan 0.000 0.438 85 S N 7.907 123.648 115.700 0.068 0.000 2.473 85 S HA 0.277 4.748 4.470 0.001 0.000 0.312 85 S C -1.949 172.653 174.600 0.004 0.000 1.087 85 S CA -1.068 57.165 58.200 0.056 0.000 1.077 85 S CB -0.055 63.179 63.200 0.057 0.000 1.065 85 S HN 0.457 nan 8.310 nan 0.000 0.510 86 P HA 0.168 nan 4.420 nan 0.000 0.275 86 P C 0.410 177.524 177.300 -0.309 0.000 1.270 86 P CA -0.498 62.494 63.100 -0.179 0.000 0.791 86 P CB 0.629 32.370 31.700 0.069 0.000 1.089 87 F N -0.449 119.079 119.950 -0.704 0.000 2.383 87 F HA 0.148 4.675 4.527 0.001 0.000 0.287 87 F C 0.994 176.498 175.800 -0.493 0.000 1.069 87 F CA 0.457 57.973 58.000 -0.807 0.000 1.402 87 F CB -0.458 37.768 39.000 -1.290 0.000 1.116 87 F HN 0.246 nan 8.300 nan 0.000 0.549 88 H N 0.502 119.503 119.070 -0.115 0.000 2.505 88 H HA 0.207 4.763 4.556 0.001 0.000 0.355 88 H C 1.086 176.320 175.328 -0.157 0.000 1.179 88 H CA -0.168 55.799 56.048 -0.134 0.000 1.343 88 H CB 0.660 30.525 29.762 0.173 0.000 1.501 88 H HN 0.029 nan 8.280 nan 0.000 0.569 89 E N 0.928 121.034 120.200 -0.156 0.000 2.076 89 E HA -0.027 4.324 4.350 0.001 0.000 0.190 89 E C -0.033 176.460 176.600 -0.177 0.000 0.979 89 E CA 1.096 57.347 56.400 -0.248 0.000 0.807 89 E CB 0.115 29.541 29.700 -0.456 0.000 0.761 89 E HN 0.781 nan 8.360 nan 0.000 0.454 90 H N -2.648 116.457 119.070 0.059 0.000 2.883 90 H HA 0.691 5.247 4.556 0.001 0.000 0.277 90 H C -1.324 173.936 175.328 -0.113 0.000 1.451 90 H CA -0.798 55.244 56.048 -0.010 0.000 1.157 90 H CB 0.792 30.539 29.762 -0.025 0.000 1.851 90 H HN 0.006 nan 8.280 nan 0.000 0.566 91 A N 0.487 123.270 122.820 -0.061 0.000 2.331 91 A HA 0.704 5.024 4.320 0.001 0.000 0.320 91 A C -1.182 176.328 177.584 -0.124 0.000 1.138 91 A CA -0.801 50.973 52.037 -0.438 0.000 0.790 91 A CB 0.816 19.251 19.000 -0.941 0.000 1.206 91 A HN 0.636 nan 8.150 nan 0.000 0.470 92 E N 0.767 120.954 120.200 -0.022 0.000 2.266 92 E HA 0.621 4.971 4.350 0.001 0.000 0.268 92 E C -1.169 175.459 176.600 0.046 0.000 0.879 92 E CA -0.878 55.526 56.400 0.007 0.000 0.762 92 E CB 1.858 31.577 29.700 0.031 0.000 1.199 92 E HN 0.233 nan 8.360 nan 0.000 0.422 93 V N 2.149 122.098 119.914 0.059 0.000 2.443 93 V HA 0.444 4.564 4.120 0.001 0.000 0.293 93 V C -0.791 175.444 176.094 0.235 0.000 1.021 93 V CA -0.876 61.505 62.300 0.136 0.000 0.848 93 V CB 1.621 33.508 31.823 0.108 0.000 0.998 93 V HN 0.574 nan 8.190 nan 0.000 0.424 94 V N 6.717 126.776 119.914 0.241 0.000 2.417 94 V HA 0.752 4.872 4.120 0.001 0.000 0.291 94 V C -0.517 175.809 176.094 0.388 0.000 1.024 94 V CA -0.458 61.989 62.300 0.244 0.000 0.861 94 V CB 1.281 33.196 31.823 0.153 0.000 0.985 94 V HN 0.832 nan 8.190 nan 0.000 0.436 95 F N 1.147 121.161 119.950 0.107 0.000 2.693 95 F HA 0.695 5.223 4.527 0.001 0.000 0.309 95 F C -0.466 175.388 175.800 0.090 0.000 1.129 95 F CA -0.975 57.074 58.000 0.082 0.000 0.948 95 F CB 1.150 40.172 39.000 0.037 0.000 1.315 95 F HN 0.231 nan 8.300 nan 0.000 0.447 96 T N 2.167 116.800 114.554 0.130 0.000 2.817 96 T HA 0.719 5.069 4.350 0.001 0.000 0.293 96 T C -0.152 174.586 174.700 0.063 0.000 0.964 96 T CA 0.091 62.208 62.100 0.028 0.000 1.085 96 T CB 0.964 69.871 68.868 0.065 0.000 0.921 96 T HN 0.934 nan 8.240 nan 0.000 0.502 97 A N 3.335 126.093 122.820 -0.104 0.000 2.374 97 A HA 0.659 4.979 4.320 0.001 0.000 0.317 97 A C 0.635 178.132 177.584 -0.146 0.000 1.094 97 A CA -0.923 50.970 52.037 -0.239 0.000 0.765 97 A CB 0.505 19.017 19.000 -0.812 0.000 1.268 97 A HN 0.863 nan 8.150 nan 0.000 0.438 98 N N 0.969 119.676 118.700 0.012 0.000 2.661 98 N HA -0.208 4.533 4.740 0.001 0.000 0.249 98 N C 0.401 175.917 175.510 0.010 0.000 1.142 98 N CA 1.279 54.337 53.050 0.013 0.000 0.727 98 N CB -0.777 37.639 38.487 -0.119 0.000 1.099 98 N HN 0.940 nan 8.380 nan 0.000 0.558 99 D N -0.156 120.263 120.400 0.032 0.000 2.348 99 D HA -0.074 4.567 4.640 0.001 0.000 0.216 99 D C 0.630 176.945 176.300 0.026 0.000 0.970 99 D CA 1.094 55.107 54.000 0.021 0.000 0.889 99 D CB -0.090 40.725 40.800 0.025 0.000 0.912 99 D HN 0.393 nan 8.370 nan 0.000 0.524 100 S N -0.996 114.727 115.700 0.037 0.000 2.569 100 S HA 0.536 5.007 4.470 0.001 0.000 0.215 100 S C 0.326 174.944 174.600 0.029 0.000 1.096 100 S CA -0.136 58.081 58.200 0.030 0.000 1.183 100 S CB 0.485 63.704 63.200 0.032 0.000 1.324 100 S HN 0.611 nan 8.310 nan 0.000 0.421 101 G N 1.785 110.602 108.800 0.028 0.000 2.650 101 G HA2 0.094 4.055 3.960 0.001 0.000 0.686 101 G HA3 0.094 4.055 3.960 0.001 0.000 0.686 101 G C -3.572 171.352 174.900 0.041 0.000 1.205 101 G CA -1.075 44.042 45.100 0.028 0.000 0.781 101 G HN 0.323 nan 8.290 nan 0.000 0.648 102 P HA 0.409 nan 4.420 nan 0.000 0.271 102 P C -0.069 177.268 177.300 0.063 0.000 1.220 102 P CA -0.039 63.106 63.100 0.075 0.000 0.768 102 P CB 0.666 32.414 31.700 0.080 0.000 0.848 103 R N 2.803 123.354 120.500 0.085 0.000 2.939 103 R HA 0.556 4.896 4.340 0.001 0.000 0.254 103 R C 0.073 176.304 176.300 -0.115 0.000 1.123 103 R CA -1.004 55.021 56.100 -0.124 0.000 1.020 103 R CB 1.485 31.548 30.300 -0.396 0.000 1.206 103 R HN 0.425 nan 8.270 nan 0.000 0.491 104 R N 0.914 121.251 120.500 -0.271 0.000 2.387 104 R HA 0.400 4.740 4.340 0.001 0.000 0.314 104 R C -0.967 175.145 176.300 -0.312 0.000 0.958 104 R CA -0.497 55.533 56.100 -0.115 0.000 0.846 104 R CB 1.244 31.511 30.300 -0.055 0.000 1.147 104 R HN 0.435 nan 8.270 nan 0.000 0.447 105 Y N 0.660 121.000 120.300 0.067 0.000 2.328 105 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 105 Y C 0.222 176.089 175.900 -0.054 0.000 0.960 105 Y CA -0.679 57.419 58.100 -0.003 0.000 1.134 105 Y CB 2.296 40.770 38.460 0.023 0.000 1.166 105 Y HN 0.377 nan 8.280 nan 0.000 0.464 106 T N 5.433 120.011 114.554 0.039 0.000 2.772 106 T HA 0.469 4.819 4.350 0.001 0.000 0.288 106 T C -0.443 174.238 174.700 -0.031 0.000 0.994 106 T CA -0.500 61.601 62.100 0.002 0.000 0.951 106 T CB 0.284 69.147 68.868 -0.008 0.000 0.933 106 T HN 0.271 nan 8.240 nan 0.000 0.447 107 I N 3.486 124.025 120.570 -0.052 0.000 2.330 107 I HA 0.561 4.731 4.170 0.001 0.000 0.289 107 I C 0.447 176.529 176.117 -0.059 0.000 1.001 107 I CA -0.954 60.297 61.300 -0.081 0.000 1.193 107 I CB 0.569 38.505 38.000 -0.106 0.000 1.345 107 I HN 0.633 nan 8.210 nan 0.000 0.461 108 A N 5.602 128.396 122.820 -0.044 0.000 2.324 108 A HA 0.931 5.251 4.320 0.001 0.000 0.330 108 A C -0.363 177.209 177.584 -0.020 0.000 1.165 108 A CA -0.509 51.508 52.037 -0.034 0.000 0.813 108 A CB 1.438 20.427 19.000 -0.019 0.000 1.197 108 A HN 0.801 nan 8.150 nan 0.000 0.484 109 A N 1.324 124.128 122.820 -0.027 0.000 2.374 109 A HA 0.649 4.970 4.320 0.001 0.000 0.305 109 A C -1.342 176.253 177.584 0.018 0.000 1.053 109 A CA -0.418 51.618 52.037 -0.001 0.000 0.726 109 A CB 1.164 20.130 19.000 -0.055 0.000 1.229 109 A HN 1.540 nan 8.150 nan 0.000 0.431 110 L N 3.523 124.796 121.223 0.082 0.000 2.298 110 L HA 0.666 5.007 4.340 0.001 0.000 0.284 110 L C -1.173 175.812 176.870 0.193 0.000 1.013 110 L CA -0.281 54.622 54.840 0.105 0.000 0.824 110 L CB 0.740 42.858 42.059 0.097 0.000 1.221 110 L HN 0.594 nan 8.230 nan 0.000 0.418 111 L N 4.326 125.684 121.223 0.225 0.000 2.309 111 L HA 0.709 5.049 4.340 0.001 0.000 0.282 111 L C 0.044 177.310 176.870 0.659 0.000 1.036 111 L CA -0.347 54.757 54.840 0.440 0.000 0.806 111 L CB 1.554 43.846 42.059 0.388 0.000 1.220 111 L HN 0.598 nan 8.230 nan 0.000 0.429 112 S N 1.852 117.887 115.700 0.558 0.000 2.569 112 S HA 0.421 4.891 4.470 0.001 0.000 0.280 112 S C -2.048 172.491 174.600 -0.102 0.000 1.111 112 S CA -0.951 57.376 58.200 0.212 0.000 0.887 112 S CB 2.475 65.758 63.200 0.137 0.000 1.095 112 S HN 0.351 nan 8.310 nan 0.000 0.476 113 P HA -0.115 nan 4.420 nan 0.000 0.216 113 P C 0.127 177.305 177.300 -0.202 0.000 1.154 113 P CA 1.536 64.178 63.100 -0.765 0.000 0.865 113 P CB 0.047 31.442 31.700 -0.507 0.000 0.789 114 Y N -2.013 118.221 120.300 -0.110 0.000 2.636 114 Y HA 0.475 5.025 4.550 0.001 0.000 0.260 114 Y C 0.645 176.594 175.900 0.082 0.000 1.177 114 Y CA -0.069 57.999 58.100 -0.054 0.000 1.209 114 Y CB 0.509 38.854 38.460 -0.191 0.000 1.166 114 Y HN -0.166 nan 8.280 nan 0.000 0.531 115 S N 0.120 116.007 115.700 0.313 0.000 2.543 115 S HA 0.629 5.100 4.470 0.001 0.000 0.274 115 S C -1.943 172.810 174.600 0.255 0.000 1.149 115 S CA -0.532 57.807 58.200 0.232 0.000 0.866 115 S CB 0.760 64.023 63.200 0.104 0.000 1.111 115 S HN 0.182 nan 8.310 nan 0.000 0.457 116 Y N -0.124 120.234 120.300 0.097 0.000 2.552 116 Y HA 0.843 5.393 4.550 0.001 0.000 0.337 116 Y C -0.932 174.985 175.900 0.028 0.000 1.094 116 Y CA -0.897 57.240 58.100 0.062 0.000 1.028 116 Y CB 0.995 39.472 38.460 0.028 0.000 1.321 116 Y HN 0.432 nan 8.280 nan 0.000 0.456 117 S N 1.383 117.213 115.700 0.216 0.000 2.536 117 S HA 0.763 5.233 4.470 0.001 0.000 0.298 117 S C -1.008 173.705 174.600 0.188 0.000 1.083 117 S CA -0.794 57.482 58.200 0.126 0.000 0.995 117 S CB 1.945 65.191 63.200 0.076 0.000 1.058 117 S HN 0.828 nan 8.310 nan 0.000 0.488 118 T N 1.896 116.534 114.554 0.141 0.000 2.912 118 T HA 0.700 5.051 4.350 0.001 0.000 0.299 118 T C -1.214 173.516 174.700 0.051 0.000 1.052 118 T CA -0.585 61.578 62.100 0.104 0.000 0.996 118 T CB 1.055 70.000 68.868 0.129 0.000 1.070 118 T HN 0.626 nan 8.240 nan 0.000 0.465 119 M N 4.298 123.910 119.600 0.020 0.000 2.446 119 M HA 0.878 5.358 4.480 0.001 0.000 0.294 119 M C -1.685 174.600 176.300 -0.025 0.000 1.158 119 M CA -0.408 54.894 55.300 0.003 0.000 0.899 119 M CB 1.899 34.503 32.600 0.006 0.000 1.687 119 M HN 0.615 nan 8.290 nan 0.000 0.455 120 A N 3.508 126.308 122.820 -0.033 0.000 2.342 120 A HA 0.842 5.163 4.320 0.001 0.000 0.323 120 A C -1.494 176.069 177.584 -0.035 0.000 1.125 120 A CA -0.719 51.284 52.037 -0.057 0.000 0.785 120 A CB 1.418 20.363 19.000 -0.091 0.000 1.221 120 A HN 0.797 nan 8.150 nan 0.000 0.463 121 V N 3.017 122.908 119.914 -0.039 0.000 2.378 121 V HA 0.437 4.557 4.120 0.001 0.000 0.288 121 V C -0.462 175.584 176.094 -0.080 0.000 1.016 121 V CA -0.495 61.778 62.300 -0.044 0.000 0.840 121 V CB 1.393 33.195 31.823 -0.036 0.000 0.994 121 V HN 0.647 nan 8.190 nan 0.000 0.431 122 V N 4.001 123.851 119.914 -0.107 0.000 2.417 122 V HA 0.599 4.720 4.120 0.001 0.000 0.291 122 V C 0.204 176.188 176.094 -0.182 0.000 1.024 122 V CA -0.198 61.968 62.300 -0.224 0.000 0.861 122 V CB 1.912 33.608 31.823 -0.211 0.000 0.985 122 V HN 0.916 nan 8.190 nan 0.000 0.436 123 T N 3.729 118.153 114.554 -0.216 0.000 2.863 123 T HA 0.349 4.699 4.350 0.001 0.000 0.285 123 T C -0.299 174.322 174.700 -0.133 0.000 1.009 123 T CA -0.543 61.477 62.100 -0.134 0.000 0.989 123 T CB 1.386 70.198 68.868 -0.094 0.000 1.004 123 T HN 0.689 nan 8.240 nan 0.000 0.455 124 N N 3.671 122.321 118.700 -0.083 0.000 2.437 124 N HA 0.326 5.066 4.740 0.001 0.000 0.243 124 N C -1.954 173.534 175.510 -0.038 0.000 1.041 124 N CA -1.569 51.446 53.050 -0.057 0.000 0.940 124 N CB 0.661 39.124 38.487 -0.039 0.000 1.133 124 N HN 0.355 nan 8.380 nan 0.000 0.506 125 P HA 0.025 nan 4.420 nan 0.000 0.271 125 P C -0.817 176.479 177.300 -0.007 0.000 1.233 125 P CA 0.191 63.284 63.100 -0.012 0.000 0.795 125 P CB 0.857 32.560 31.700 0.005 0.000 0.936 126 K N -0.753 119.644 120.400 -0.005 0.000 2.809 126 K HA 0.385 4.706 4.320 0.001 0.000 0.293 126 K C -1.547 175.051 176.600 -0.004 0.000 1.061 126 K CA -0.599 55.686 56.287 -0.004 0.000 0.837 126 K CB 1.349 33.844 32.500 -0.007 0.000 1.524 126 K HN 0.641 nan 8.250 nan 0.000 0.370 127 E N 0.000 120.198 120.200 -0.003 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 127 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440