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 2try_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKYYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 P HA 0.336 nan 4.420 nan 0.000 0.265 2 P C -0.444 176.872 177.300 0.026 0.000 1.187 2 P CA 0.659 63.770 63.100 0.018 0.000 0.766 2 P CB 0.770 32.477 31.700 0.013 0.000 0.820 3 T N -0.616 113.953 114.554 0.025 0.000 2.861 3 T HA 0.672 5.023 4.350 0.001 0.000 0.287 3 T C 0.523 175.239 174.700 0.027 0.000 1.003 3 T CA -0.026 62.094 62.100 0.033 0.000 0.977 3 T CB 2.189 71.078 68.868 0.034 0.000 0.996 3 T HN 0.679 nan 8.240 nan 0.000 0.448 4 G N 1.429 110.250 108.800 0.035 0.000 2.992 4 G HA2 0.043 4.003 3.960 0.001 0.000 0.229 4 G HA3 0.043 4.003 3.960 0.001 0.000 0.229 4 G C 0.039 174.942 174.900 0.004 0.000 1.969 4 G CA 0.212 45.325 45.100 0.022 0.000 1.603 4 G HN 1.371 nan 8.290 nan 0.000 0.573 5 T N -0.390 114.156 114.554 -0.014 0.000 2.864 5 T HA 0.768 5.119 4.350 0.001 0.000 0.299 5 T C 0.350 175.031 174.700 -0.032 0.000 1.166 5 T CA 1.604 63.678 62.100 -0.043 0.000 1.007 5 T CB 1.089 69.917 68.868 -0.066 0.000 1.219 5 T HN 2.669 nan 8.240 nan 0.000 0.506 6 G N 2.154 110.927 108.800 -0.046 0.000 2.378 6 G HA2 -0.078 3.882 3.960 0.001 0.000 0.198 6 G HA3 -0.078 3.882 3.960 0.001 0.000 0.198 6 G C 0.262 175.150 174.900 -0.020 0.000 1.223 6 G CA 0.479 45.560 45.100 -0.032 0.000 1.088 6 G HN 0.737 nan 8.290 nan 0.000 0.530 7 E N -0.350 119.847 120.200 -0.005 0.000 2.022 7 E HA 0.334 4.684 4.350 0.001 0.000 0.193 7 E C 1.545 178.157 176.600 0.019 0.000 0.969 7 E CA 0.889 57.296 56.400 0.011 0.000 0.834 7 E CB -0.147 29.562 29.700 0.016 0.000 0.798 7 E HN 1.263 nan 8.360 nan 0.000 0.467 8 S N 0.112 115.824 115.700 0.019 0.000 3.486 8 S HA -0.237 4.234 4.470 0.001 0.000 0.632 8 S C -0.141 174.478 174.600 0.032 0.000 2.553 8 S CA 1.497 59.712 58.200 0.026 0.000 2.974 8 S CB -0.923 62.298 63.200 0.035 0.000 0.320 8 S HN 0.389 nan 8.310 nan 0.000 1.613 9 K N 0.800 121.223 120.400 0.039 0.000 3.100 9 K HA 0.578 4.899 4.320 0.001 0.000 0.256 9 K C 0.139 176.770 176.600 0.052 0.000 1.146 9 K CA 0.275 56.586 56.287 0.041 0.000 1.233 9 K CB -1.151 31.371 32.500 0.037 0.000 1.226 9 K HN 0.661 nan 8.250 nan 0.000 0.442 10 C N 3.046 122.378 119.300 0.053 0.000 1.961 10 C HA -0.078 4.383 4.460 0.001 0.000 0.179 10 C C -0.445 174.568 174.990 0.038 0.000 1.180 10 C CA -0.410 58.633 59.018 0.043 0.000 3.021 10 C CB -0.648 27.142 27.740 0.083 0.000 1.815 10 C HN 0.670 nan 8.230 nan 0.000 0.213 11 P HA 0.117 nan 4.420 nan 0.000 0.240 11 P C 0.031 177.398 177.300 0.111 0.000 1.190 11 P CA 0.828 64.011 63.100 0.139 0.000 0.781 11 P CB 0.357 32.201 31.700 0.240 0.000 0.931 12 L N 0.348 121.507 121.223 -0.107 0.000 2.528 12 L HA 0.581 4.921 4.340 0.001 0.000 0.267 12 L C -1.115 175.659 176.870 -0.161 0.000 0.961 12 L CA -1.170 53.569 54.840 -0.169 0.000 0.866 12 L CB 1.838 43.558 42.059 -0.565 0.000 1.248 12 L HN -0.173 nan 8.230 nan 0.000 0.404 13 M N 5.470 124.990 119.600 -0.133 0.000 2.530 13 M HA 0.880 5.361 4.480 0.001 0.000 0.307 13 M C -1.856 174.330 176.300 -0.191 0.000 1.161 13 M CA -0.456 54.697 55.300 -0.245 0.000 0.903 13 M CB 2.230 34.644 32.600 -0.310 0.000 1.711 13 M HN 0.294 nan 8.290 nan 0.000 0.451 14 V N 3.120 122.901 119.914 -0.221 0.000 2.604 14 V HA 0.699 4.820 4.120 0.001 0.000 0.305 14 V C -1.052 174.956 176.094 -0.144 0.000 1.043 14 V CA -0.652 61.560 62.300 -0.146 0.000 0.888 14 V CB 1.969 33.721 31.823 -0.119 0.000 0.995 14 V HN 0.850 nan 8.190 nan 0.000 0.429 15 K N 3.379 123.719 120.400 -0.101 0.000 2.507 15 K HA 0.734 5.054 4.320 0.001 0.000 0.252 15 K C -1.675 174.879 176.600 -0.077 0.000 0.943 15 K CA -0.381 55.859 56.287 -0.078 0.000 0.808 15 K CB 1.889 34.357 32.500 -0.054 0.000 1.142 15 K HN 0.423 nan 8.250 nan 0.000 0.426 16 V N 5.569 125.424 119.914 -0.098 0.000 2.540 16 V HA 0.562 4.683 4.120 0.001 0.000 0.302 16 V C -0.435 175.594 176.094 -0.108 0.000 1.035 16 V CA -0.866 61.359 62.300 -0.123 0.000 0.873 16 V CB 1.449 33.141 31.823 -0.218 0.000 0.992 16 V HN 0.680 nan 8.190 nan 0.000 0.428 17 L N 2.682 123.867 121.223 -0.064 0.000 2.319 17 L HA 0.653 4.993 4.340 0.001 0.000 0.267 17 L C -0.797 176.077 176.870 0.007 0.000 1.011 17 L CA -0.631 54.195 54.840 -0.024 0.000 0.818 17 L CB 2.307 44.375 42.059 0.014 0.000 1.316 17 L HN 0.570 nan 8.230 nan 0.000 0.432 18 D N 0.915 121.346 120.400 0.051 0.000 2.427 18 D HA 0.341 4.982 4.640 0.001 0.000 0.226 18 D C 0.375 176.794 176.300 0.200 0.000 1.076 18 D CA -0.322 53.769 54.000 0.151 0.000 0.849 18 D CB 2.148 43.032 40.800 0.141 0.000 1.052 18 D HN 0.598 nan 8.370 nan 0.000 0.515 19 A N 3.126 126.104 122.820 0.263 0.000 2.235 19 A HA 0.033 4.354 4.320 0.001 0.000 0.208 19 A C 1.650 179.355 177.584 0.202 0.000 1.172 19 A CA 0.461 52.621 52.037 0.205 0.000 0.786 19 A CB 0.248 19.364 19.000 0.195 0.000 0.804 19 A HN 0.465 nan 8.150 nan 0.000 0.479 20 V N -1.095 118.989 119.914 0.283 0.000 3.431 20 V HA 0.080 4.201 4.120 0.001 0.000 0.253 20 V C 2.031 178.236 176.094 0.186 0.000 1.184 20 V CA 0.780 63.222 62.300 0.236 0.000 1.104 20 V CB -0.306 31.714 31.823 0.329 0.000 0.799 20 V HN 0.495 nan 8.190 nan 0.000 0.462 21 R N -0.149 120.461 120.500 0.183 0.000 2.469 21 R HA 0.297 4.637 4.340 0.001 0.000 0.250 21 R C 1.353 177.710 176.300 0.096 0.000 0.909 21 R CA 0.701 56.878 56.100 0.127 0.000 1.050 21 R CB 0.840 31.215 30.300 0.124 0.000 1.256 21 R HN 0.437 nan 8.270 nan 0.000 0.550 22 G N 2.714 111.575 108.800 0.101 0.000 2.298 22 G HA2 -0.275 3.686 3.960 0.001 0.000 0.287 22 G HA3 -0.275 3.686 3.960 0.001 0.000 0.287 22 G C -0.134 174.801 174.900 0.059 0.000 1.075 22 G CA 0.693 45.837 45.100 0.073 0.000 0.960 22 G HN 0.466 nan 8.290 nan 0.000 0.502 23 S N -1.416 114.322 115.700 0.063 0.000 2.596 23 S HA 0.867 5.338 4.470 0.001 0.000 0.270 23 S C -3.057 171.560 174.600 0.029 0.000 1.155 23 S CA -1.259 56.967 58.200 0.044 0.000 0.827 23 S CB 3.117 66.345 63.200 0.047 0.000 1.130 23 S HN 0.248 nan 8.310 nan 0.000 0.467 24 P HA 0.276 nan 4.420 nan 0.000 0.268 24 P C -0.664 176.606 177.300 -0.050 0.000 1.205 24 P CA 0.004 63.091 63.100 -0.022 0.000 0.771 24 P CB 0.308 31.997 31.700 -0.018 0.000 0.858 25 A N 5.292 128.027 122.820 -0.141 0.000 2.666 25 A HA 0.300 4.621 4.320 0.001 0.000 0.312 25 A C 0.643 178.062 177.584 -0.275 0.000 1.471 25 A CA -0.559 51.286 52.037 -0.319 0.000 1.134 25 A CB -1.023 17.581 19.000 -0.660 0.000 1.129 25 A HN 0.468 nan 8.150 nan 0.000 0.539 26 I N 2.283 122.788 120.570 -0.109 0.000 2.496 26 I HA 0.020 4.191 4.170 0.001 0.000 0.285 26 I C 1.284 177.377 176.117 -0.039 0.000 1.080 26 I CA 0.001 61.268 61.300 -0.055 0.000 1.404 26 I CB 0.467 38.469 38.000 0.004 0.000 1.403 26 I HN 0.918 nan 8.210 nan 0.000 0.539 27 N N 3.409 122.079 118.700 -0.050 0.000 2.776 27 N HA -0.150 4.591 4.740 0.001 0.000 0.249 27 N C -0.901 174.594 175.510 -0.026 0.000 1.111 27 N CA -0.099 52.938 53.050 -0.022 0.000 0.711 27 N CB -0.263 38.235 38.487 0.019 0.000 1.065 27 N HN 0.313 nan 8.380 nan 0.000 0.556 28 V N 1.241 121.088 119.914 -0.112 0.000 2.498 28 V HA 0.578 4.698 4.120 0.001 0.000 0.279 28 V C 1.070 177.112 176.094 -0.087 0.000 1.048 28 V CA -0.140 62.073 62.300 -0.145 0.000 0.967 28 V CB 1.403 33.026 31.823 -0.332 0.000 0.988 28 V HN 0.365 nan 8.190 nan 0.000 0.473 29 A N 4.983 127.793 122.820 -0.017 0.000 2.401 29 A HA 0.633 4.954 4.320 0.001 0.000 0.259 29 A C -0.373 177.188 177.584 -0.039 0.000 1.103 29 A CA -0.230 51.806 52.037 -0.002 0.000 0.789 29 A CB 0.462 19.565 19.000 0.172 0.000 1.035 29 A HN 0.724 nan 8.150 nan 0.000 0.491 30 V N 4.480 124.306 119.914 -0.146 0.000 2.531 30 V HA 0.362 4.483 4.120 0.001 0.000 0.301 30 V C -0.586 175.333 176.094 -0.291 0.000 1.034 30 V CA -0.546 61.672 62.300 -0.136 0.000 0.865 30 V CB 1.551 33.295 31.823 -0.132 0.000 0.995 30 V HN 0.937 nan 8.190 nan 0.000 0.424 31 H N 3.268 122.234 119.070 -0.173 0.000 2.646 31 H HA 0.529 5.086 4.556 0.001 0.000 0.328 31 H C -1.052 174.021 175.328 -0.426 0.000 0.998 31 H CA -0.414 55.437 56.048 -0.328 0.000 1.225 31 H CB 2.328 31.869 29.762 -0.369 0.000 1.457 31 H HN 0.421 nan 8.280 nan 0.000 0.505 32 V N 5.393 125.119 119.914 -0.313 0.000 2.398 32 V HA 0.309 4.430 4.120 0.001 0.000 0.286 32 V C -0.302 175.664 176.094 -0.214 0.000 1.026 32 V CA -0.553 61.661 62.300 -0.142 0.000 0.868 32 V CB 0.558 32.453 31.823 0.121 0.000 0.982 32 V HN 0.449 nan 8.190 nan 0.000 0.443 33 F N 3.041 123.057 119.950 0.110 0.000 2.556 33 F HA 0.762 5.290 4.527 0.001 0.000 0.327 33 F C 0.258 176.155 175.800 0.161 0.000 1.059 33 F CA -0.836 57.252 58.000 0.148 0.000 0.953 33 F CB 1.809 40.807 39.000 -0.003 0.000 1.227 33 F HN 0.343 nan 8.300 nan 0.000 0.478 34 R N 1.164 121.907 120.500 0.406 0.000 2.750 34 R HA 0.459 4.800 4.340 0.001 0.000 0.281 34 R C -1.272 175.059 176.300 0.051 0.000 0.972 34 R CA -1.119 54.929 56.100 -0.087 0.000 0.912 34 R CB 1.710 31.801 30.300 -0.348 0.000 1.187 34 R HN 0.540 nan 8.270 nan 0.000 0.464 35 K N 2.572 122.800 120.400 -0.286 0.000 2.315 35 K HA 0.261 4.581 4.320 0.001 0.000 0.291 35 K C -0.762 175.647 176.600 -0.319 0.000 1.074 35 K CA 0.089 56.059 56.287 -0.529 0.000 0.936 35 K CB 0.753 32.841 32.500 -0.688 0.000 1.049 35 K HN 0.611 nan 8.250 nan 0.000 0.471 36 A N 3.582 126.264 122.820 -0.230 0.000 2.287 36 A HA 0.509 4.830 4.320 0.001 0.000 0.273 36 A C 1.338 178.830 177.584 -0.154 0.000 1.091 36 A CA 0.224 52.179 52.037 -0.136 0.000 0.817 36 A CB 0.335 19.295 19.000 -0.066 0.000 1.069 36 A HN 0.889 nan 8.150 nan 0.000 0.492 37 A N 0.600 123.358 122.820 -0.102 0.000 1.958 37 A HA -0.211 4.110 4.320 0.001 0.000 0.221 37 A C 1.421 178.945 177.584 -0.099 0.000 1.178 37 A CA 2.246 54.228 52.037 -0.093 0.000 0.642 37 A CB -0.688 18.276 19.000 -0.059 0.000 0.816 37 A HN 0.919 nan 8.150 nan 0.000 0.453 38 D N -2.110 118.233 120.400 -0.094 0.000 2.324 38 D HA 0.044 4.685 4.640 0.001 0.000 0.235 38 D C 0.444 176.668 176.300 -0.126 0.000 1.095 38 D CA 0.883 54.829 54.000 -0.090 0.000 0.871 38 D CB -0.363 40.399 40.800 -0.064 0.000 0.906 38 D HN 0.495 nan 8.370 nan 0.000 0.522 39 D N -1.601 118.689 120.400 -0.183 0.000 2.554 39 D HA -0.187 4.453 4.640 0.001 0.000 0.178 39 D C -0.241 175.843 176.300 -0.360 0.000 1.054 39 D CA 1.845 55.684 54.000 -0.267 0.000 1.052 39 D CB -1.276 39.402 40.800 -0.204 0.000 1.112 39 D HN 0.343 nan 8.370 nan 0.000 0.448 40 T N -1.008 113.396 114.554 -0.249 0.000 2.667 40 T HA 0.315 4.666 4.350 0.001 0.000 0.305 40 T C 0.200 174.726 174.700 -0.289 0.000 1.022 40 T CA 0.196 62.167 62.100 -0.214 0.000 0.995 40 T CB 0.323 69.148 68.868 -0.072 0.000 1.026 40 T HN 0.209 nan 8.240 nan 0.000 0.527 41 W N 1.717 122.954 121.300 -0.104 0.000 2.376 41 W HA 0.375 5.036 4.660 0.001 0.000 0.312 41 W C 0.394 176.919 176.519 0.011 0.000 1.060 41 W CA -0.776 56.508 57.345 -0.102 0.000 1.221 41 W CB 0.673 29.959 29.460 -0.290 0.000 1.281 41 W HN 0.648 nan 8.180 nan 0.000 0.456 42 E N 3.743 124.161 120.200 0.363 0.000 2.204 42 E HA 0.474 4.825 4.350 0.001 0.000 0.276 42 E C -2.562 174.323 176.600 0.475 0.000 0.974 42 E CA -2.546 54.050 56.400 0.326 0.000 0.815 42 E CB 1.630 31.444 29.700 0.190 0.000 1.119 42 E HN 0.039 nan 8.360 nan 0.000 0.393 43 P HA 0.010 nan 4.420 nan 0.000 0.267 43 P C -0.966 176.447 177.300 0.188 0.000 1.209 43 P CA -0.037 63.210 63.100 0.245 0.000 0.763 43 P CB 0.180 31.966 31.700 0.145 0.000 0.816 44 F N 3.996 123.956 119.950 0.017 0.000 2.390 44 F HA 0.529 5.057 4.527 0.001 0.000 0.281 44 F C 0.521 176.316 175.800 -0.009 0.000 1.016 44 F CA 0.815 58.853 58.000 0.063 0.000 1.286 44 F CB 0.144 39.249 39.000 0.175 0.000 1.134 44 F HN 0.375 nan 8.300 nan 0.000 0.597 45 A N -0.671 122.123 122.820 -0.042 0.000 2.581 45 A HA 0.684 5.005 4.320 0.001 0.000 0.290 45 A C -1.138 176.339 177.584 -0.179 0.000 1.119 45 A CA 0.033 51.971 52.037 -0.164 0.000 0.670 45 A CB 0.693 19.598 19.000 -0.158 0.000 1.280 45 A HN 0.501 nan 8.150 nan 0.000 0.425 46 S N -1.220 114.355 115.700 -0.209 0.000 2.588 46 S HA 0.949 5.420 4.470 0.001 0.000 0.269 46 S C -0.331 174.125 174.600 -0.239 0.000 1.157 46 S CA -0.020 57.998 58.200 -0.303 0.000 0.824 46 S CB 1.212 64.131 63.200 -0.469 0.000 1.126 46 S HN 2.673 nan 8.310 nan 0.000 0.464 47 G N 0.575 109.217 108.800 -0.263 0.000 2.356 47 G HA2 0.523 4.483 3.960 0.001 0.000 0.294 47 G HA3 0.523 4.483 3.960 0.001 0.000 0.294 47 G C -2.301 172.507 174.900 -0.154 0.000 1.423 47 G CA -0.910 44.086 45.100 -0.173 0.000 0.806 47 G HN 0.668 nan 8.290 nan 0.000 0.527 48 K N 0.402 120.740 120.400 -0.103 0.000 2.259 48 K HA 0.611 4.932 4.320 0.001 0.000 0.249 48 K C 0.155 176.712 176.600 -0.072 0.000 0.942 48 K CA -0.576 55.663 56.287 -0.080 0.000 0.816 48 K CB 1.962 34.431 32.500 -0.051 0.000 1.155 48 K HN 0.790 nan 8.250 nan 0.000 0.428 49 T N -0.924 113.581 114.554 -0.082 0.000 2.919 49 T HA 0.114 4.465 4.350 0.001 0.000 0.302 49 T C 0.809 175.481 174.700 -0.048 0.000 1.031 49 T CA -0.681 61.373 62.100 -0.076 0.000 1.127 49 T CB 0.749 69.547 68.868 -0.116 0.000 0.952 49 T HN 0.561 nan 8.240 nan 0.000 0.540 50 S N 2.149 117.834 115.700 -0.025 0.000 2.632 50 S HA 0.225 4.695 4.470 0.001 0.000 0.267 50 S C 1.260 175.850 174.600 -0.017 0.000 1.193 50 S CA -0.911 57.281 58.200 -0.014 0.000 1.003 50 S CB 0.440 63.642 63.200 0.003 0.000 1.073 50 S HN 0.748 nan 8.310 nan 0.000 0.553 51 E N 1.114 121.307 120.200 -0.011 0.000 2.160 51 E HA -0.113 4.237 4.350 0.001 0.000 0.195 51 E C 2.044 178.639 176.600 -0.008 0.000 0.991 51 E CA 1.560 57.956 56.400 -0.008 0.000 0.810 51 E CB -0.849 28.847 29.700 -0.007 0.000 0.742 51 E HN 0.765 nan 8.360 nan 0.000 0.466 52 S N -0.548 115.149 115.700 -0.006 0.000 2.558 52 S HA 0.270 4.741 4.470 0.001 0.000 0.217 52 S C 1.564 176.161 174.600 -0.006 0.000 0.975 52 S CA 0.377 58.577 58.200 -0.001 0.000 0.912 52 S CB 0.190 63.395 63.200 0.007 0.000 0.776 52 S HN 0.355 nan 8.310 nan 0.000 0.526 53 G N 0.902 109.690 108.800 -0.020 0.000 2.160 53 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 53 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 53 G C -0.373 174.500 174.900 -0.045 0.000 1.022 53 G CA 0.184 45.254 45.100 -0.050 0.000 0.741 53 G HN 0.622 nan 8.290 nan 0.000 0.508 54 E N -1.277 118.921 120.200 -0.003 0.000 2.277 54 E HA 0.722 5.073 4.350 0.001 0.000 0.266 54 E C -0.863 175.738 176.600 0.002 0.000 0.901 54 E CA -1.169 55.233 56.400 0.005 0.000 0.782 54 E CB 2.352 32.135 29.700 0.139 0.000 1.228 54 E HN 0.198 nan 8.360 nan 0.000 0.424 55 L N 2.389 123.545 121.223 -0.111 0.000 2.372 55 L HA 0.387 4.727 4.340 0.001 0.000 0.273 55 L C -1.568 175.166 176.870 -0.228 0.000 0.989 55 L CA -0.195 54.586 54.840 -0.098 0.000 0.841 55 L CB 0.582 42.573 42.059 -0.114 0.000 1.225 55 L HN 0.549 nan 8.230 nan 0.000 0.414 56 H N 2.645 121.680 119.070 -0.059 0.000 2.651 56 H HA 0.744 5.301 4.556 0.001 0.000 0.353 56 H C 0.887 176.179 175.328 -0.059 0.000 1.178 56 H CA -0.131 55.885 56.048 -0.054 0.000 1.224 56 H CB 1.862 31.598 29.762 -0.043 0.000 1.702 56 H HN 0.718 nan 8.280 nan 0.000 0.550 57 G N 0.360 109.199 108.800 0.064 0.000 2.148 57 G HA2 -0.286 3.674 3.960 0.001 0.000 0.254 57 G HA3 -0.286 3.674 3.960 0.001 0.000 0.254 57 G C 0.993 175.868 174.900 -0.042 0.000 0.981 57 G CA 0.561 45.667 45.100 0.009 0.000 0.670 57 G HN 0.541 nan 8.290 nan 0.000 0.528 58 L N -1.023 120.158 121.223 -0.070 0.000 2.079 58 L HA 0.096 4.437 4.340 0.001 0.000 0.210 58 L C 1.672 178.483 176.870 -0.098 0.000 1.081 58 L CA 2.102 56.886 54.840 -0.093 0.000 0.752 58 L CB -0.186 41.812 42.059 -0.102 0.000 0.896 58 L HN 0.498 nan 8.230 nan 0.000 0.433 59 T N -2.210 112.293 114.554 -0.084 0.000 2.711 59 T HA 0.382 4.733 4.350 0.001 0.000 0.302 59 T C -0.803 173.892 174.700 -0.009 0.000 1.373 59 T CA -0.323 61.746 62.100 -0.052 0.000 1.000 59 T CB 1.709 70.619 68.868 0.070 0.000 1.483 59 T HN 0.171 nan 8.240 nan 0.000 0.499 60 T N -0.395 114.191 114.554 0.053 0.000 2.940 60 T HA 0.537 4.888 4.350 0.001 0.000 0.288 60 T C 0.982 175.777 174.700 0.159 0.000 1.045 60 T CA -0.653 61.494 62.100 0.078 0.000 1.018 60 T CB 1.652 70.555 68.868 0.058 0.000 1.151 60 T HN 0.540 nan 8.240 nan 0.000 0.529 61 E N 0.430 120.719 120.200 0.148 0.000 2.051 61 E HA -0.177 4.173 4.350 0.001 0.000 0.192 61 E C 1.667 178.380 176.600 0.189 0.000 0.991 61 E CA 1.399 57.913 56.400 0.190 0.000 0.799 61 E CB -0.214 29.567 29.700 0.135 0.000 0.748 61 E HN 0.676 nan 8.360 nan 0.000 0.449 62 E N 0.393 120.676 120.200 0.139 0.000 2.265 62 E HA -0.197 4.153 4.350 0.001 0.000 0.196 62 E C 1.875 178.570 176.600 0.158 0.000 0.996 62 E CA 1.050 57.524 56.400 0.123 0.000 0.832 62 E CB -0.075 29.676 29.700 0.085 0.000 0.756 62 E HN 0.582 nan 8.360 nan 0.000 0.491 63 E N -0.515 119.814 120.200 0.214 0.000 2.216 63 E HA -0.078 4.273 4.350 0.001 0.000 0.192 63 E C 0.373 177.275 176.600 0.504 0.000 0.973 63 E CA -0.166 56.406 56.400 0.288 0.000 0.851 63 E CB 0.018 29.841 29.700 0.206 0.000 0.804 63 E HN -0.024 nan 8.360 nan 0.000 0.477 64 F N 4.164 124.275 119.950 0.269 0.000 2.678 64 F HA 0.158 4.686 4.527 0.001 0.000 0.358 64 F C 0.130 175.987 175.800 0.094 0.000 1.256 64 F CA -1.325 56.775 58.000 0.167 0.000 1.278 64 F CB -0.551 38.490 39.000 0.069 0.000 1.681 64 F HN -0.114 nan 8.300 nan 0.000 0.661 65 V N 0.468 120.460 119.914 0.130 0.000 3.385 65 V HA 0.288 4.408 4.120 0.001 0.000 0.301 65 V C 0.644 176.689 176.094 -0.082 0.000 1.082 65 V CA -1.221 61.095 62.300 0.028 0.000 1.085 65 V CB 0.329 32.208 31.823 0.094 0.000 1.152 65 V HN 0.414 nan 8.190 nan 0.000 0.465 66 E N 0.511 120.677 120.200 -0.057 0.000 2.438 66 E HA 0.473 4.824 4.350 0.001 0.000 0.261 66 E C 0.356 176.950 176.600 -0.010 0.000 1.103 66 E CA 0.863 57.225 56.400 -0.063 0.000 0.959 66 E CB 0.411 30.089 29.700 -0.036 0.000 0.958 66 E HN 1.255 nan 8.360 nan 0.000 0.447 67 G N 0.352 109.151 108.800 -0.003 0.000 2.368 67 G HA2 0.149 4.110 3.960 0.001 0.000 0.302 67 G HA3 0.149 4.110 3.960 0.001 0.000 0.302 67 G C -1.408 173.453 174.900 -0.065 0.000 1.329 67 G CA -1.069 43.985 45.100 -0.078 0.000 0.935 67 G HN 0.371 nan 8.290 nan 0.000 0.590 68 I N 0.490 120.911 120.570 -0.248 0.000 2.412 68 I HA 0.581 4.752 4.170 0.001 0.000 0.296 68 I C -0.814 175.131 176.117 -0.287 0.000 0.987 68 I CA -0.738 60.464 61.300 -0.163 0.000 1.180 68 I CB 1.635 39.563 38.000 -0.120 0.000 1.340 68 I HN 0.441 nan 8.210 nan 0.000 0.455 69 Y N 4.025 124.121 120.300 -0.341 0.000 2.570 69 Y HA 0.513 5.064 4.550 0.001 0.000 0.345 69 Y C -0.232 175.484 175.900 -0.306 0.000 1.014 69 Y CA -1.189 56.744 58.100 -0.278 0.000 1.063 69 Y CB 1.857 39.950 38.460 -0.612 0.000 1.272 69 Y HN 0.364 nan 8.280 nan 0.000 0.477 70 K N 1.309 121.627 120.400 -0.137 0.000 2.426 70 K HA 0.710 5.031 4.320 0.001 0.000 0.254 70 K C -2.137 174.465 176.600 0.004 0.000 0.936 70 K CA -0.580 55.578 56.287 -0.216 0.000 0.801 70 K CB 1.456 33.498 32.500 -0.763 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 4.195 124.174 119.914 0.110 0.000 2.333 71 V HA 0.199 4.320 4.120 0.001 0.000 0.274 71 V C -0.227 175.896 176.094 0.048 0.000 1.028 71 V CA -0.560 61.799 62.300 0.099 0.000 0.851 71 V CB 1.012 32.924 31.823 0.149 0.000 1.000 71 V HN 0.826 nan 8.190 nan 0.000 0.456 72 E N 5.601 125.815 120.200 0.024 0.000 2.146 72 E HA 0.477 4.828 4.350 0.001 0.000 0.282 72 E C -1.022 175.560 176.600 -0.029 0.000 0.989 72 E CA -0.555 55.832 56.400 -0.022 0.000 0.799 72 E CB 1.001 30.678 29.700 -0.039 0.000 1.088 72 E HN 0.650 nan 8.360 nan 0.000 0.397 73 I N 4.249 124.783 120.570 -0.060 0.000 2.330 73 I HA 0.144 4.314 4.170 0.001 0.000 0.289 73 I C -0.474 175.579 176.117 -0.107 0.000 1.001 73 I CA -0.760 60.485 61.300 -0.091 0.000 1.193 73 I CB 1.356 39.276 38.000 -0.133 0.000 1.345 73 I HN 0.417 nan 8.210 nan 0.000 0.461 74 D N 5.214 125.542 120.400 -0.119 0.000 2.619 74 D HA 0.031 4.671 4.640 0.001 0.000 0.224 74 D C 1.670 177.732 176.300 -0.398 0.000 1.133 74 D CA 0.054 53.883 54.000 -0.286 0.000 1.017 74 D CB 0.532 41.197 40.800 -0.226 0.000 1.077 74 D HN 0.617 nan 8.370 nan 0.000 0.503 75 T N -1.887 112.528 114.554 -0.232 0.000 2.833 75 T HA -0.223 4.127 4.350 0.001 0.000 0.269 75 T C 1.755 176.467 174.700 0.021 0.000 1.054 75 T CA 0.776 62.817 62.100 -0.099 0.000 1.135 75 T CB 0.220 69.094 68.868 0.010 0.000 0.869 75 T HN 0.206 nan 8.240 nan 0.000 0.466 76 K N 0.253 120.582 120.400 -0.118 0.000 2.026 76 K HA -0.126 4.195 4.320 0.001 0.000 0.208 76 K C 2.004 178.648 176.600 0.072 0.000 1.048 76 K CA 1.418 57.714 56.287 0.014 0.000 0.929 76 K CB -0.276 32.222 32.500 -0.004 0.000 0.713 76 K HN 0.508 nan 8.250 nan 0.000 0.439 77 Y N -1.009 119.374 120.300 0.139 0.000 2.439 77 Y HA -0.141 4.409 4.550 0.001 0.000 0.292 77 Y C 2.079 178.033 175.900 0.091 0.000 1.130 77 Y CA 0.250 58.410 58.100 0.100 0.000 1.254 77 Y CB -1.246 37.261 38.460 0.079 0.000 1.000 77 Y HN 0.197 nan 8.280 nan 0.000 0.554 78 Y N -0.776 119.488 120.300 -0.060 0.000 2.163 78 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 78 Y C 1.625 177.421 175.900 -0.173 0.000 1.136 78 Y CA 1.046 59.031 58.100 -0.192 0.000 1.147 78 Y CB -0.789 37.415 38.460 -0.427 0.000 0.987 78 Y HN 0.097 nan 8.280 nan 0.000 0.509 79 W N 0.756 121.962 121.300 -0.157 0.000 2.453 79 W HA -0.014 4.646 4.660 0.001 0.000 0.289 79 W C 2.352 178.802 176.519 -0.116 0.000 1.215 79 W CA 0.875 58.092 57.345 -0.214 0.000 1.297 79 W CB -0.113 29.320 29.460 -0.046 0.000 1.113 79 W HN -0.156 nan 8.180 nan 0.000 0.551 80 K N 0.246 120.756 120.400 0.184 0.000 2.097 80 K HA -0.114 4.207 4.320 0.001 0.000 0.206 80 K C 2.141 178.786 176.600 0.074 0.000 1.049 80 K CA 1.378 57.746 56.287 0.135 0.000 0.933 80 K CB -0.473 32.122 32.500 0.159 0.000 0.717 80 K HN 0.108 nan 8.250 nan 0.000 0.442 81 A N 0.904 123.745 122.820 0.035 0.000 2.119 81 A HA -0.030 4.291 4.320 0.001 0.000 0.217 81 A C 1.765 179.331 177.584 -0.030 0.000 1.153 81 A CA 0.882 52.922 52.037 0.006 0.000 0.692 81 A CB -0.264 18.736 19.000 0.001 0.000 0.799 81 A HN 0.164 nan 8.150 nan 0.000 0.458 82 L N -1.313 119.876 121.223 -0.057 0.000 2.611 82 L HA 0.226 4.567 4.340 0.001 0.000 0.229 82 L C 1.705 178.598 176.870 0.038 0.000 1.137 82 L CA 0.509 55.326 54.840 -0.038 0.000 0.901 82 L CB -0.013 42.004 42.059 -0.070 0.000 1.098 82 L HN 0.521 nan 8.230 nan 0.000 0.456 83 G N 0.691 109.520 108.800 0.048 0.000 2.189 83 G HA2 -0.305 3.656 3.960 0.001 0.000 0.267 83 G HA3 -0.305 3.656 3.960 0.001 0.000 0.267 83 G C 0.347 175.292 174.900 0.075 0.000 0.975 83 G CA 0.090 45.224 45.100 0.056 0.000 0.644 83 G HN 0.311 nan 8.290 nan 0.000 0.537 84 I N 1.504 122.142 120.570 0.114 0.000 2.385 84 I HA 0.353 4.524 4.170 0.001 0.000 0.294 84 I C 0.370 176.549 176.117 0.103 0.000 0.988 84 I CA -0.462 60.900 61.300 0.103 0.000 1.265 84 I CB 1.714 39.780 38.000 0.110 0.000 1.388 84 I HN 0.041 nan 8.210 nan 0.000 0.480 85 S N 7.703 123.444 115.700 0.068 0.000 2.489 85 S HA 0.389 4.860 4.470 0.001 0.000 0.277 85 S C -2.165 172.443 174.600 0.014 0.000 1.230 85 S CA -0.881 57.357 58.200 0.064 0.000 1.053 85 S CB 0.858 64.102 63.200 0.073 0.000 0.955 85 S HN 0.448 nan 8.310 nan 0.000 0.488 86 P HA 0.395 nan 4.420 nan 0.000 0.287 86 P C 0.273 177.399 177.300 -0.291 0.000 1.292 86 P CA -0.796 62.185 63.100 -0.198 0.000 0.879 86 P CB 1.019 32.674 31.700 -0.074 0.000 1.214 87 F N 0.759 120.245 119.950 -0.773 0.000 2.219 87 F HA 0.054 4.582 4.527 0.001 0.000 0.294 87 F C 0.780 176.256 175.800 -0.540 0.000 1.086 87 F CA 0.989 58.464 58.000 -0.875 0.000 1.330 87 F CB -0.493 37.633 39.000 -1.457 0.000 1.047 87 F HN 0.295 nan 8.300 nan 0.000 0.495 88 H N 0.088 119.011 119.070 -0.245 0.000 2.482 88 H HA 0.230 4.786 4.556 0.001 0.000 0.344 88 H C 1.111 176.294 175.328 -0.240 0.000 1.151 88 H CA -0.348 55.537 56.048 -0.273 0.000 1.300 88 H CB 0.644 30.402 29.762 -0.007 0.000 1.494 88 H HN 0.025 nan 8.280 nan 0.000 0.542 89 E N 1.015 121.102 120.200 -0.188 0.000 2.158 89 E HA -0.032 4.319 4.350 0.001 0.000 0.191 89 E C -0.083 176.433 176.600 -0.139 0.000 0.982 89 E CA 1.032 57.316 56.400 -0.194 0.000 0.823 89 E CB 0.109 29.634 29.700 -0.292 0.000 0.766 89 E HN 0.808 nan 8.360 nan 0.000 0.468 90 H N -2.765 116.265 119.070 -0.067 0.000 2.863 90 H HA 0.647 5.204 4.556 0.001 0.000 0.274 90 H C -1.458 173.737 175.328 -0.222 0.000 1.457 90 H CA -0.771 55.188 56.048 -0.149 0.000 1.151 90 H CB 0.853 30.540 29.762 -0.126 0.000 1.844 90 H HN -0.018 nan 8.280 nan 0.000 0.562 91 A N 0.876 123.639 122.820 -0.095 0.000 2.357 91 A HA 0.535 4.856 4.320 0.001 0.000 0.295 91 A C -0.696 176.869 177.584 -0.032 0.000 1.121 91 A CA -0.734 51.115 52.037 -0.313 0.000 0.742 91 A CB 0.801 19.231 19.000 -0.950 0.000 1.181 91 A HN 0.711 nan 8.150 nan 0.000 0.454 92 E N 1.459 121.718 120.200 0.097 0.000 2.222 92 E HA 0.733 5.084 4.350 0.001 0.000 0.267 92 E C -1.362 175.318 176.600 0.132 0.000 0.963 92 E CA -0.901 55.556 56.400 0.096 0.000 0.837 92 E CB 2.062 31.810 29.700 0.081 0.000 1.183 92 E HN 0.222 nan 8.360 nan 0.000 0.403 93 V N 1.670 121.669 119.914 0.141 0.000 2.569 93 V HA 0.256 4.377 4.120 0.001 0.000 0.301 93 V C -0.648 175.630 176.094 0.307 0.000 1.044 93 V CA -0.818 61.614 62.300 0.219 0.000 0.874 93 V CB 1.791 33.738 31.823 0.206 0.000 1.002 93 V HN 0.577 nan 8.190 nan 0.000 0.424 94 V N 6.250 126.350 119.914 0.310 0.000 2.555 94 V HA 0.798 4.918 4.120 0.001 0.000 0.302 94 V C -0.501 175.847 176.094 0.422 0.000 1.038 94 V CA -0.540 61.930 62.300 0.283 0.000 0.887 94 V CB 1.340 33.294 31.823 0.220 0.000 0.991 94 V HN 0.850 nan 8.190 nan 0.000 0.434 95 F N 0.580 120.621 119.950 0.151 0.000 2.817 95 F HA 0.720 5.247 4.527 0.001 0.000 0.317 95 F C -0.564 175.301 175.800 0.109 0.000 1.168 95 F CA -1.036 57.028 58.000 0.107 0.000 0.911 95 F CB 1.389 40.429 39.000 0.067 0.000 1.337 95 F HN 0.201 nan 8.300 nan 0.000 0.464 96 T N 1.907 116.595 114.554 0.224 0.000 2.753 96 T HA 0.744 5.094 4.350 0.001 0.000 0.297 96 T C -0.226 174.548 174.700 0.123 0.000 0.981 96 T CA -0.245 61.912 62.100 0.095 0.000 0.956 96 T CB 0.745 69.665 68.868 0.087 0.000 0.936 96 T HN 0.904 nan 8.240 nan 0.000 0.463 97 A N 3.716 126.502 122.820 -0.057 0.000 2.312 97 A HA 0.659 4.980 4.320 0.001 0.000 0.326 97 A C 0.763 178.221 177.584 -0.210 0.000 1.172 97 A CA -0.778 51.090 52.037 -0.282 0.000 0.821 97 A CB 0.202 18.671 19.000 -0.885 0.000 1.166 97 A HN 0.857 nan 8.150 nan 0.000 0.493 98 N N 0.900 119.566 118.700 -0.056 0.000 2.741 98 N HA -0.156 4.585 4.740 0.001 0.000 0.251 98 N C -0.028 175.479 175.510 -0.005 0.000 1.112 98 N CA 1.224 54.253 53.050 -0.035 0.000 0.750 98 N CB -1.088 37.290 38.487 -0.181 0.000 1.119 98 N HN 0.938 nan 8.380 nan 0.000 0.561 99 D N -0.314 120.101 120.400 0.024 0.000 2.325 99 D HA 0.039 4.680 4.640 0.001 0.000 0.234 99 D C 0.124 176.438 176.300 0.023 0.000 1.122 99 D CA 0.325 54.335 54.000 0.017 0.000 0.850 99 D CB -0.241 40.571 40.800 0.019 0.000 0.921 99 D HN 0.317 nan 8.370 nan 0.000 0.513 100 S N -1.335 114.383 115.700 0.029 0.000 2.646 100 S HA 0.503 4.974 4.470 0.001 0.000 0.217 100 S C 0.411 175.026 174.600 0.024 0.000 0.836 100 S CA -0.305 57.910 58.200 0.025 0.000 1.094 100 S CB 0.278 63.495 63.200 0.029 0.000 1.557 100 S HN 0.628 nan 8.310 nan 0.000 0.449 101 G N 2.353 111.166 108.800 0.022 0.000 2.712 101 G HA2 0.011 3.971 3.960 0.001 0.000 0.686 101 G HA3 0.011 3.971 3.960 0.001 0.000 0.686 101 G C -3.118 171.803 174.900 0.034 0.000 1.321 101 G CA -0.699 44.415 45.100 0.023 0.000 0.813 101 G HN 0.417 nan 8.290 nan 0.000 0.599 102 P HA 0.334 nan 4.420 nan 0.000 0.268 102 P C -0.189 177.152 177.300 0.069 0.000 1.205 102 P CA 0.212 63.353 63.100 0.068 0.000 0.771 102 P CB 0.783 32.528 31.700 0.074 0.000 0.858 103 R N 2.086 122.661 120.500 0.124 0.000 2.869 103 R HA 0.521 4.862 4.340 0.001 0.000 0.263 103 R C 0.196 176.503 176.300 0.011 0.000 1.066 103 R CA -0.967 55.114 56.100 -0.031 0.000 0.960 103 R CB 1.644 31.780 30.300 -0.274 0.000 1.221 103 R HN 0.495 nan 8.270 nan 0.000 0.474 104 R N 1.054 121.432 120.500 -0.203 0.000 2.514 104 R HA 0.452 4.793 4.340 0.001 0.000 0.301 104 R C -0.931 175.179 176.300 -0.317 0.000 0.962 104 R CA -0.640 55.420 56.100 -0.067 0.000 0.882 104 R CB 1.351 31.625 30.300 -0.043 0.000 1.143 104 R HN 0.462 nan 8.270 nan 0.000 0.452 105 Y N 0.135 120.454 120.300 0.033 0.000 2.376 105 Y HA 0.291 4.842 4.550 0.001 0.000 0.340 105 Y C 0.158 176.007 175.900 -0.085 0.000 0.965 105 Y CA -0.659 57.418 58.100 -0.039 0.000 1.078 105 Y CB 2.479 40.922 38.460 -0.028 0.000 1.193 105 Y HN 0.383 nan 8.280 nan 0.000 0.452 106 T N 5.045 119.599 114.554 0.000 0.000 2.842 106 T HA 0.419 4.769 4.350 0.001 0.000 0.308 106 T C -0.517 174.151 174.700 -0.053 0.000 1.041 106 T CA -0.397 61.678 62.100 -0.041 0.000 0.964 106 T CB 0.085 68.924 68.868 -0.049 0.000 0.972 106 T HN 0.255 nan 8.240 nan 0.000 0.460 107 I N 3.794 124.325 120.570 -0.066 0.000 2.291 107 I HA 0.491 4.661 4.170 0.001 0.000 0.292 107 I C 0.551 176.636 176.117 -0.054 0.000 1.064 107 I CA -0.052 61.204 61.300 -0.073 0.000 1.269 107 I CB 0.433 38.391 38.000 -0.069 0.000 1.418 107 I HN 0.700 nan 8.210 nan 0.000 0.485 108 A N 5.482 128.278 122.820 -0.039 0.000 2.325 108 A HA 0.954 5.275 4.320 0.001 0.000 0.333 108 A C -0.504 177.078 177.584 -0.003 0.000 1.155 108 A CA -0.484 51.537 52.037 -0.027 0.000 0.814 108 A CB 1.134 20.122 19.000 -0.020 0.000 1.206 108 A HN 0.736 nan 8.150 nan 0.000 0.482 109 A N 1.521 124.340 122.820 -0.001 0.000 2.381 109 A HA 0.605 4.926 4.320 0.001 0.000 0.299 109 A C -1.301 176.311 177.584 0.046 0.000 1.049 109 A CA -0.415 51.642 52.037 0.034 0.000 0.715 109 A CB 1.014 20.020 19.000 0.010 0.000 1.222 109 A HN 1.368 nan 8.150 nan 0.000 0.428 110 L N 3.526 124.807 121.223 0.096 0.000 2.282 110 L HA 0.689 5.030 4.340 0.001 0.000 0.288 110 L C -0.877 176.107 176.870 0.190 0.000 1.033 110 L CA -0.336 54.572 54.840 0.113 0.000 0.807 110 L CB 0.599 42.719 42.059 0.102 0.000 1.209 110 L HN 0.610 nan 8.230 nan 0.000 0.423 111 L N 4.299 125.653 121.223 0.219 0.000 2.331 111 L HA 0.770 5.111 4.340 0.001 0.000 0.275 111 L C -0.003 177.213 176.870 0.576 0.000 1.022 111 L CA -0.421 54.657 54.840 0.396 0.000 0.812 111 L CB 1.772 44.057 42.059 0.377 0.000 1.257 111 L HN 0.626 nan 8.230 nan 0.000 0.435 112 S N 0.625 116.655 115.700 0.550 0.000 2.570 112 S HA 0.393 4.864 4.470 0.001 0.000 0.270 112 S C -2.229 172.277 174.600 -0.155 0.000 1.149 112 S CA -0.765 57.572 58.200 0.228 0.000 0.837 112 S CB 2.349 65.641 63.200 0.154 0.000 1.124 112 S HN 0.340 nan 8.310 nan 0.000 0.465 113 P HA -0.072 nan 4.420 nan 0.000 0.215 113 P C 0.114 177.282 177.300 -0.220 0.000 1.157 113 P CA 1.456 64.156 63.100 -0.666 0.000 0.874 113 P CB 0.056 31.501 31.700 -0.424 0.000 0.790 114 Y N -1.694 118.537 120.300 -0.115 0.000 2.681 114 Y HA 0.507 5.058 4.550 0.001 0.000 0.267 114 Y C 0.594 176.540 175.900 0.077 0.000 1.166 114 Y CA -0.068 57.993 58.100 -0.065 0.000 1.209 114 Y CB 0.496 38.847 38.460 -0.182 0.000 1.161 114 Y HN -0.155 nan 8.280 nan 0.000 0.534 115 S N 0.040 115.934 115.700 0.322 0.000 2.578 115 S HA 0.641 5.112 4.470 0.001 0.000 0.272 115 S C -2.113 172.707 174.600 0.367 0.000 1.145 115 S CA -0.529 57.856 58.200 0.309 0.000 0.835 115 S CB 0.889 64.175 63.200 0.145 0.000 1.104 115 S HN 0.205 nan 8.310 nan 0.000 0.458 116 Y N -0.007 120.354 120.300 0.102 0.000 2.521 116 Y HA 0.720 5.270 4.550 0.001 0.000 0.328 116 Y C -0.970 174.945 175.900 0.025 0.000 1.151 116 Y CA -0.710 57.426 58.100 0.061 0.000 1.054 116 Y CB 0.650 39.128 38.460 0.030 0.000 1.338 116 Y HN 0.672 nan 8.280 nan 0.000 0.453 117 S N 1.743 117.523 115.700 0.134 0.000 2.566 117 S HA 0.866 5.337 4.470 0.001 0.000 0.298 117 S C -0.986 173.693 174.600 0.131 0.000 1.083 117 S CA -0.794 57.428 58.200 0.038 0.000 0.978 117 S CB 2.197 65.412 63.200 0.024 0.000 1.073 117 S HN 0.945 nan 8.310 nan 0.000 0.491 118 T N 1.136 115.739 114.554 0.082 0.000 2.912 118 T HA 0.753 5.104 4.350 0.001 0.000 0.299 118 T C -1.302 173.419 174.700 0.034 0.000 1.052 118 T CA -0.246 61.907 62.100 0.087 0.000 0.996 118 T CB 1.678 70.626 68.868 0.133 0.000 1.070 118 T HN 0.808 nan 8.240 nan 0.000 0.465 119 T N 2.244 116.807 114.554 0.015 0.000 2.916 119 T HA 0.789 5.140 4.350 0.001 0.000 0.305 119 T C -1.123 173.559 174.700 -0.030 0.000 1.119 119 T CA -0.654 61.443 62.100 -0.006 0.000 1.008 119 T CB 1.691 70.556 68.868 -0.004 0.000 1.129 119 T HN 0.815 nan 8.240 nan 0.000 0.480 120 A N 1.599 124.393 122.820 -0.044 0.000 2.374 120 A HA 0.868 5.188 4.320 0.001 0.000 0.317 120 A C -1.087 176.462 177.584 -0.059 0.000 1.094 120 A CA -0.690 51.304 52.037 -0.070 0.000 0.765 120 A CB 1.383 20.317 19.000 -0.109 0.000 1.268 120 A HN 0.664 nan 8.150 nan 0.000 0.438 121 V N 2.388 122.261 119.914 -0.069 0.000 2.409 121 V HA 0.513 4.633 4.120 0.001 0.000 0.290 121 V C -0.420 175.596 176.094 -0.131 0.000 1.017 121 V CA -0.537 61.717 62.300 -0.078 0.000 0.841 121 V CB 1.286 33.075 31.823 -0.057 0.000 1.003 121 V HN 1.000 nan 8.190 nan 0.000 0.426 122 V N 5.299 125.109 119.914 -0.174 0.000 2.513 122 V HA 0.967 5.088 4.120 0.001 0.000 0.299 122 V C -0.012 175.945 176.094 -0.229 0.000 1.035 122 V CA 0.296 62.404 62.300 -0.320 0.000 0.889 122 V CB 2.132 33.676 31.823 -0.465 0.000 0.988 122 V HN 1.037 nan 8.190 nan 0.000 0.440 123 T N 2.481 116.889 114.554 -0.243 0.000 2.901 123 T HA 0.490 4.841 4.350 0.001 0.000 0.293 123 T C -0.601 174.018 174.700 -0.134 0.000 1.084 123 T CA -0.728 61.285 62.100 -0.145 0.000 1.008 123 T CB 1.416 70.225 68.868 -0.098 0.000 1.170 123 T HN 0.845 nan 8.240 nan 0.000 0.509 124 N N 1.719 120.371 118.700 -0.081 0.000 2.419 124 N HA 0.429 5.170 4.740 0.001 0.000 0.264 124 N C -2.581 172.910 175.510 -0.031 0.000 1.031 124 N CA -1.731 51.287 53.050 -0.053 0.000 0.951 124 N CB 0.479 38.945 38.487 -0.036 0.000 1.101 124 N HN 0.380 nan 8.380 nan 0.000 0.488 125 P HA -0.140 nan 4.420 nan 0.000 0.248 125 P C -0.929 176.372 177.300 0.001 0.000 1.127 125 P CA 0.731 63.832 63.100 0.002 0.000 0.801 125 P CB 0.200 31.911 31.700 0.019 0.000 0.732 126 K N 2.886 123.286 120.400 -0.001 0.000 2.280 126 K HA 0.340 4.661 4.320 0.001 0.000 0.234 126 K C 0.513 177.115 176.600 0.004 0.000 1.028 126 K CA -0.757 55.529 56.287 -0.001 0.000 0.882 126 K CB 0.899 33.395 32.500 -0.006 0.000 1.194 126 K HN 0.164 nan 8.250 nan 0.000 0.458 127 E N 0.000 120.202 120.200 0.003 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.403 56.400 0.005 0.000 0.976 127 E CB 0.000 29.702 29.700 0.003 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440