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 1bzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTSESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 P HA 0.399 nan 4.420 nan 0.000 0.270 2 P C -0.568 176.741 177.300 0.015 0.000 1.221 2 P CA 0.610 63.713 63.100 0.006 0.000 0.788 2 P CB 0.599 32.299 31.700 -0.000 0.000 0.904 3 T N -0.989 113.574 114.554 0.014 0.000 2.900 3 T HA 0.512 4.863 4.350 0.001 0.000 0.303 3 T C 0.785 175.497 174.700 0.020 0.000 1.142 3 T CA -0.048 62.066 62.100 0.024 0.000 1.007 3 T CB 1.761 70.643 68.868 0.023 0.000 1.156 3 T HN 0.682 nan 8.240 nan 0.000 0.490 4 G N 0.447 109.266 108.800 0.033 0.000 2.205 4 G HA2 -0.338 3.622 3.960 0.001 0.000 0.269 4 G HA3 -0.338 3.622 3.960 0.001 0.000 0.269 4 G C 0.665 175.567 174.900 0.003 0.000 0.977 4 G CA 2.062 47.178 45.100 0.027 0.000 0.652 4 G HN 1.131 nan 8.290 nan 0.000 0.539 5 T N -2.789 111.761 114.554 -0.007 0.000 3.661 5 T HA 0.452 4.803 4.350 0.001 0.000 0.243 5 T C 0.925 175.596 174.700 -0.049 0.000 0.931 5 T CA 1.659 63.735 62.100 -0.041 0.000 1.115 5 T CB -0.063 68.779 68.868 -0.044 0.000 1.115 5 T HN 0.780 nan 8.240 nan 0.000 0.378 6 S N 1.054 116.734 115.700 -0.032 0.000 2.739 6 S HA 0.412 4.882 4.470 0.001 0.000 0.306 6 S C -0.805 173.785 174.600 -0.016 0.000 1.115 6 S CA -0.374 57.806 58.200 -0.033 0.000 0.985 6 S CB 1.185 64.366 63.200 -0.032 0.000 1.133 6 S HN 0.581 nan 8.310 nan 0.000 0.541 7 E N 1.521 121.712 120.200 -0.015 0.000 2.284 7 E HA -0.134 4.216 4.350 0.001 0.000 0.221 7 E C 0.727 177.330 176.600 0.005 0.000 0.730 7 E CA 0.445 56.844 56.400 -0.002 0.000 0.762 7 E CB -0.716 28.992 29.700 0.014 0.000 0.987 7 E HN 0.412 nan 8.360 nan 0.000 0.365 8 S N 3.086 118.794 115.700 0.014 0.000 2.359 8 S HA -0.195 4.275 4.470 0.001 0.000 0.224 8 S C 1.008 175.622 174.600 0.023 0.000 1.035 8 S CA 1.824 60.039 58.200 0.024 0.000 1.018 8 S CB 0.055 63.282 63.200 0.045 0.000 0.876 8 S HN 0.668 nan 8.310 nan 0.000 0.448 9 K N -1.466 118.950 120.400 0.027 0.000 3.017 9 K HA 0.373 4.693 4.320 0.001 0.000 0.178 9 K C -0.222 176.393 176.600 0.025 0.000 1.103 9 K CA -0.147 56.154 56.287 0.025 0.000 1.084 9 K CB -1.285 31.234 32.500 0.031 0.000 0.711 9 K HN 0.088 nan 8.250 nan 0.000 0.416 10 C N 3.337 122.648 119.300 0.019 0.000 2.527 10 C HA -0.077 4.383 4.460 0.001 0.000 0.230 10 C C -0.567 174.420 174.990 -0.005 0.000 1.222 10 C CA 0.190 59.214 59.018 0.009 0.000 2.667 10 C CB -0.599 27.177 27.740 0.060 0.000 1.625 10 C HN 0.620 nan 8.230 nan 0.000 0.361 11 P HA 0.059 nan 4.420 nan 0.000 0.229 11 P C 0.160 177.432 177.300 -0.047 0.000 1.160 11 P CA 0.947 64.070 63.100 0.037 0.000 0.777 11 P CB 0.315 32.096 31.700 0.135 0.000 0.814 12 L N -0.145 120.936 121.223 -0.237 0.000 2.406 12 L HA 0.606 4.947 4.340 0.001 0.000 0.272 12 L C -1.026 175.745 176.870 -0.165 0.000 0.980 12 L CA -0.741 53.945 54.840 -0.256 0.000 0.831 12 L CB 1.937 43.625 42.059 -0.619 0.000 1.253 12 L HN -0.225 nan 8.230 nan 0.000 0.406 13 M N 4.993 124.519 119.600 -0.122 0.000 2.446 13 M HA 0.632 5.112 4.480 0.001 0.000 0.294 13 M C -1.900 174.291 176.300 -0.182 0.000 1.158 13 M CA -0.618 54.565 55.300 -0.196 0.000 0.899 13 M CB 2.393 34.868 32.600 -0.209 0.000 1.687 13 M HN 0.379 nan 8.290 nan 0.000 0.455 14 V N 4.098 123.875 119.914 -0.228 0.000 2.540 14 V HA 0.586 4.707 4.120 0.001 0.000 0.302 14 V C -0.503 175.479 176.094 -0.187 0.000 1.035 14 V CA -0.846 61.349 62.300 -0.174 0.000 0.873 14 V CB 2.119 33.856 31.823 -0.144 0.000 0.992 14 V HN 0.694 nan 8.190 nan 0.000 0.428 15 K N 3.289 123.605 120.400 -0.141 0.000 2.471 15 K HA 0.726 5.046 4.320 0.001 0.000 0.252 15 K C -1.844 174.692 176.600 -0.107 0.000 0.938 15 K CA -0.379 55.837 56.287 -0.118 0.000 0.796 15 K CB 2.225 34.672 32.500 -0.088 0.000 1.161 15 K HN 0.497 nan 8.250 nan 0.000 0.425 16 V N 5.530 125.372 119.914 -0.121 0.000 2.540 16 V HA 0.532 4.653 4.120 0.001 0.000 0.302 16 V C -0.249 175.770 176.094 -0.125 0.000 1.035 16 V CA -0.917 61.298 62.300 -0.142 0.000 0.873 16 V CB 1.872 33.561 31.823 -0.223 0.000 0.992 16 V HN 0.624 nan 8.190 nan 0.000 0.428 17 L N 2.959 124.132 121.223 -0.085 0.000 2.354 17 L HA 0.642 4.982 4.340 0.001 0.000 0.269 17 L C -0.802 176.065 176.870 -0.005 0.000 1.005 17 L CA -0.618 54.201 54.840 -0.036 0.000 0.819 17 L CB 2.280 44.343 42.059 0.006 0.000 1.311 17 L HN 0.572 nan 8.230 nan 0.000 0.423 18 D N 1.168 121.596 120.400 0.046 0.000 2.329 18 D HA 0.358 4.999 4.640 0.001 0.000 0.232 18 D C 0.385 176.811 176.300 0.211 0.000 1.088 18 D CA -0.321 53.778 54.000 0.164 0.000 0.835 18 D CB 2.252 43.164 40.800 0.187 0.000 1.078 18 D HN 0.612 nan 8.370 nan 0.000 0.495 19 A N 3.342 126.330 122.820 0.280 0.000 2.169 19 A HA 0.031 4.352 4.320 0.001 0.000 0.212 19 A C 1.895 179.601 177.584 0.203 0.000 1.153 19 A CA 0.420 52.583 52.037 0.209 0.000 0.756 19 A CB 0.153 19.267 19.000 0.189 0.000 0.813 19 A HN 0.485 nan 8.150 nan 0.000 0.471 20 V N -0.460 119.629 119.914 0.291 0.000 2.599 20 V HA -0.064 4.057 4.120 0.001 0.000 0.245 20 V C 2.312 178.514 176.094 0.180 0.000 1.046 20 V CA 1.610 64.047 62.300 0.228 0.000 1.065 20 V CB -0.487 31.516 31.823 0.300 0.000 0.703 20 V HN 0.529 nan 8.190 nan 0.000 0.464 21 R N -0.175 120.441 120.500 0.194 0.000 2.308 21 R HA 0.299 4.639 4.340 0.001 0.000 0.202 21 R C 1.382 177.742 176.300 0.101 0.000 0.898 21 R CA 0.637 56.817 56.100 0.133 0.000 1.046 21 R CB 0.513 30.893 30.300 0.133 0.000 1.026 21 R HN 0.493 nan 8.270 nan 0.000 0.512 22 G N 2.230 111.093 108.800 0.106 0.000 2.272 22 G HA2 -0.284 3.677 3.960 0.001 0.000 0.280 22 G HA3 -0.284 3.677 3.960 0.001 0.000 0.280 22 G C -0.121 174.818 174.900 0.064 0.000 1.067 22 G CA 0.557 45.703 45.100 0.077 0.000 0.902 22 G HN 0.456 nan 8.290 nan 0.000 0.500 23 S N -1.401 114.341 115.700 0.072 0.000 2.638 23 S HA 0.900 5.370 4.470 0.001 0.000 0.274 23 S C -3.081 171.544 174.600 0.041 0.000 1.157 23 S CA -1.153 57.080 58.200 0.054 0.000 0.826 23 S CB 3.241 66.477 63.200 0.060 0.000 1.139 23 S HN 0.262 nan 8.310 nan 0.000 0.474 24 P HA 0.395 nan 4.420 nan 0.000 0.274 24 P C -0.978 176.307 177.300 -0.025 0.000 1.231 24 P CA -0.230 62.862 63.100 -0.013 0.000 0.790 24 P CB 0.643 32.336 31.700 -0.012 0.000 0.951 25 A N 4.317 127.063 122.820 -0.122 0.000 2.316 25 A HA 0.441 4.761 4.320 0.001 0.000 0.311 25 A C 0.383 177.851 177.584 -0.194 0.000 1.339 25 A CA -0.621 51.253 52.037 -0.272 0.000 0.960 25 A CB -0.738 17.840 19.000 -0.703 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.547 26 I N 1.987 122.548 120.570 -0.014 0.000 2.499 26 I HA 0.198 4.368 4.170 0.001 0.000 0.296 26 I C 0.734 176.867 176.117 0.027 0.000 0.992 26 I CA -0.518 60.782 61.300 -0.001 0.000 1.297 26 I CB 0.876 38.893 38.000 0.028 0.000 1.410 26 I HN 0.797 nan 8.210 nan 0.000 0.507 27 N N 2.313 121.005 118.700 -0.012 0.000 2.776 27 N HA -0.137 4.604 4.740 0.001 0.000 0.249 27 N C -0.852 174.652 175.510 -0.009 0.000 1.111 27 N CA 0.178 53.226 53.050 -0.003 0.000 0.711 27 N CB -0.495 38.007 38.487 0.026 0.000 1.065 27 N HN 0.252 nan 8.380 nan 0.000 0.556 28 V N 1.017 120.882 119.914 -0.082 0.000 2.432 28 V HA 0.513 4.634 4.120 0.001 0.000 0.275 28 V C 0.943 176.980 176.094 -0.095 0.000 1.043 28 V CA -0.518 61.708 62.300 -0.123 0.000 0.925 28 V CB 1.485 33.137 31.823 -0.285 0.000 0.985 28 V HN 0.321 nan 8.190 nan 0.000 0.466 29 A N 5.417 128.206 122.820 -0.052 0.000 2.401 29 A HA 0.643 4.963 4.320 0.001 0.000 0.259 29 A C -0.353 177.190 177.584 -0.068 0.000 1.103 29 A CA -0.208 51.795 52.037 -0.056 0.000 0.789 29 A CB 0.473 19.489 19.000 0.026 0.000 1.035 29 A HN 0.717 nan 8.150 nan 0.000 0.491 30 V N 4.436 124.249 119.914 -0.168 0.000 2.588 30 V HA 0.388 4.508 4.120 0.001 0.000 0.304 30 V C -0.575 175.333 176.094 -0.310 0.000 1.042 30 V CA -0.590 61.621 62.300 -0.150 0.000 0.877 30 V CB 1.647 33.386 31.823 -0.141 0.000 0.996 30 V HN 0.952 nan 8.190 nan 0.000 0.425 31 H N 2.852 121.853 119.070 -0.115 0.000 2.529 31 H HA 0.632 5.188 4.556 0.001 0.000 0.348 31 H C -1.112 174.061 175.328 -0.258 0.000 1.079 31 H CA -0.438 55.474 56.048 -0.226 0.000 1.198 31 H CB 2.517 32.148 29.762 -0.218 0.000 1.521 31 H HN 0.413 nan 8.280 nan 0.000 0.514 32 V N 4.718 124.485 119.914 -0.246 0.000 2.513 32 V HA 0.391 4.512 4.120 0.001 0.000 0.299 32 V C -0.527 175.433 176.094 -0.223 0.000 1.035 32 V CA -0.580 61.684 62.300 -0.059 0.000 0.889 32 V CB 1.248 33.175 31.823 0.173 0.000 0.988 32 V HN 0.492 nan 8.190 nan 0.000 0.440 33 F N 2.429 122.487 119.950 0.179 0.000 2.603 33 F HA 0.739 5.266 4.527 0.001 0.000 0.317 33 F C 0.061 175.988 175.800 0.212 0.000 1.066 33 F CA -0.805 57.326 58.000 0.218 0.000 0.941 33 F CB 2.107 41.156 39.000 0.083 0.000 1.291 33 F HN 0.331 nan 8.300 nan 0.000 0.472 34 R N 1.521 122.255 120.500 0.389 0.000 2.599 34 R HA 0.487 4.827 4.340 0.001 0.000 0.295 34 R C -1.177 175.169 176.300 0.075 0.000 0.963 34 R CA -1.063 54.982 56.100 -0.091 0.000 0.883 34 R CB 1.537 31.609 30.300 -0.379 0.000 1.171 34 R HN 0.476 nan 8.270 nan 0.000 0.450 35 K N 2.646 122.940 120.400 -0.178 0.000 2.402 35 K HA 0.199 4.520 4.320 0.001 0.000 0.285 35 K C -0.840 175.570 176.600 -0.316 0.000 1.054 35 K CA 0.224 56.212 56.287 -0.499 0.000 1.001 35 K CB 0.866 32.976 32.500 -0.650 0.000 0.946 35 K HN 0.628 nan 8.250 nan 0.000 0.473 36 A N 3.860 126.524 122.820 -0.261 0.000 2.340 36 A HA 0.486 4.807 4.320 0.001 0.000 0.268 36 A C 1.317 178.796 177.584 -0.175 0.000 1.100 36 A CA 0.224 52.167 52.037 -0.155 0.000 0.803 36 A CB 0.509 19.455 19.000 -0.090 0.000 1.043 36 A HN 0.902 nan 8.150 nan 0.000 0.488 37 A N 1.460 124.208 122.820 -0.121 0.000 1.958 37 A HA -0.218 4.102 4.320 0.001 0.000 0.221 37 A C 1.302 178.819 177.584 -0.112 0.000 1.178 37 A CA 2.261 54.232 52.037 -0.109 0.000 0.642 37 A CB -0.754 18.203 19.000 -0.072 0.000 0.816 37 A HN 0.945 nan 8.150 nan 0.000 0.453 38 D N -1.654 118.683 120.400 -0.106 0.000 2.344 38 D HA 0.140 4.780 4.640 0.001 0.000 0.242 38 D C 0.190 176.407 176.300 -0.138 0.000 1.159 38 D CA 0.538 54.478 54.000 -0.100 0.000 0.859 38 D CB -0.693 40.063 40.800 -0.073 0.000 0.925 38 D HN 0.430 nan 8.370 nan 0.000 0.510 39 D N -0.906 119.378 120.400 -0.194 0.000 2.870 39 D HA -0.179 4.461 4.640 0.001 0.000 0.228 39 D C -0.792 175.300 176.300 -0.347 0.000 1.147 39 D CA 1.568 55.405 54.000 -0.271 0.000 0.757 39 D CB -1.197 39.482 40.800 -0.202 0.000 1.091 39 D HN 0.537 nan 8.370 nan 0.000 0.429 40 T N -3.873 110.479 114.554 -0.337 0.000 2.906 40 T HA 0.629 4.980 4.350 0.001 0.000 0.295 40 T C -0.226 174.272 174.700 -0.337 0.000 1.075 40 T CA -0.968 60.938 62.100 -0.323 0.000 1.005 40 T CB 0.834 69.627 68.868 -0.125 0.000 1.136 40 T HN 0.209 nan 8.240 nan 0.000 0.498 41 W N 2.119 123.378 121.300 -0.069 0.000 2.388 41 W HA 0.381 5.042 4.660 0.001 0.000 0.308 41 W C 0.763 177.350 176.519 0.113 0.000 1.263 41 W CA -0.619 56.705 57.345 -0.035 0.000 1.286 41 W CB 0.508 29.820 29.460 -0.246 0.000 1.294 41 W HN 0.790 nan 8.180 nan 0.000 0.493 42 E N 4.147 124.597 120.200 0.417 0.000 2.156 42 E HA 0.406 4.757 4.350 0.001 0.000 0.279 42 E C -2.561 174.309 176.600 0.451 0.000 0.965 42 E CA -2.656 53.952 56.400 0.347 0.000 0.789 42 E CB 1.364 31.181 29.700 0.196 0.000 1.098 42 E HN 0.067 nan 8.360 nan 0.000 0.397 43 P HA -0.088 nan 4.420 nan 0.000 0.260 43 P C -1.086 176.284 177.300 0.117 0.000 1.185 43 P CA 0.340 63.498 63.100 0.096 0.000 0.763 43 P CB 0.079 31.819 31.700 0.066 0.000 0.776 44 F N 4.439 124.341 119.950 -0.080 0.000 2.419 44 F HA 0.520 5.048 4.527 0.001 0.000 0.283 44 F C 0.491 176.273 175.800 -0.029 0.000 1.044 44 F CA 0.689 58.704 58.000 0.025 0.000 1.376 44 F CB 0.374 39.476 39.000 0.170 0.000 1.131 44 F HN 0.338 nan 8.300 nan 0.000 0.585 45 A N -0.540 122.229 122.820 -0.084 0.000 2.601 45 A HA 0.644 4.965 4.320 0.001 0.000 0.291 45 A C -1.114 176.357 177.584 -0.190 0.000 1.075 45 A CA 0.031 51.956 52.037 -0.186 0.000 0.671 45 A CB 0.605 19.512 19.000 -0.155 0.000 1.277 45 A HN 0.472 nan 8.150 nan 0.000 0.417 46 S N -0.774 114.791 115.700 -0.225 0.000 2.588 46 S HA 0.975 5.445 4.470 0.001 0.000 0.269 46 S C -0.235 174.207 174.600 -0.264 0.000 1.157 46 S CA 0.037 58.036 58.200 -0.335 0.000 0.824 46 S CB 1.207 64.068 63.200 -0.566 0.000 1.126 46 S HN 2.707 nan 8.310 nan 0.000 0.464 47 G N 0.445 109.073 108.800 -0.287 0.000 2.340 47 G HA2 0.563 4.524 3.960 0.001 0.000 0.299 47 G HA3 0.563 4.524 3.960 0.001 0.000 0.299 47 G C -2.340 172.455 174.900 -0.175 0.000 1.291 47 G CA -0.906 44.079 45.100 -0.191 0.000 0.841 47 G HN 0.746 nan 8.290 nan 0.000 0.500 48 K N 0.019 120.347 120.400 -0.120 0.000 2.385 48 K HA 0.646 4.966 4.320 0.001 0.000 0.248 48 K C -0.097 176.452 176.600 -0.085 0.000 0.955 48 K CA -0.700 55.528 56.287 -0.098 0.000 0.816 48 K CB 2.170 34.629 32.500 -0.068 0.000 1.250 48 K HN 0.786 nan 8.250 nan 0.000 0.434 49 T N -1.016 113.483 114.554 -0.091 0.000 2.918 49 T HA 0.153 4.503 4.350 0.001 0.000 0.302 49 T C 0.782 175.452 174.700 -0.051 0.000 1.045 49 T CA -0.719 61.330 62.100 -0.084 0.000 1.114 49 T CB 1.011 69.809 68.868 -0.117 0.000 0.965 49 T HN 0.583 nan 8.240 nan 0.000 0.540 50 S N 1.845 117.528 115.700 -0.028 0.000 2.598 50 S HA 0.220 4.691 4.470 0.001 0.000 0.267 50 S C 1.237 175.831 174.600 -0.010 0.000 1.189 50 S CA -0.822 57.372 58.200 -0.010 0.000 1.010 50 S CB 0.252 63.460 63.200 0.014 0.000 1.084 50 S HN 0.739 nan 8.310 nan 0.000 0.541 51 E N 1.097 121.296 120.200 -0.001 0.000 2.153 51 E HA -0.090 4.260 4.350 0.001 0.000 0.194 51 E C 2.048 178.649 176.600 0.002 0.000 0.988 51 E CA 1.532 57.932 56.400 0.001 0.000 0.811 51 E CB -0.676 29.026 29.700 0.002 0.000 0.746 51 E HN 0.761 nan 8.360 nan 0.000 0.466 52 S N -0.722 114.981 115.700 0.005 0.000 2.631 52 S HA 0.284 4.755 4.470 0.001 0.000 0.217 52 S C 1.511 176.108 174.600 -0.004 0.000 0.958 52 S CA 0.381 58.586 58.200 0.008 0.000 0.920 52 S CB 0.252 63.466 63.200 0.024 0.000 0.776 52 S HN 0.315 nan 8.310 nan 0.000 0.517 53 G N 0.516 109.301 108.800 -0.024 0.000 2.155 53 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 53 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 53 G C -0.233 174.623 174.900 -0.073 0.000 0.983 53 G CA 0.351 45.414 45.100 -0.062 0.000 0.676 53 G HN 0.605 nan 8.290 nan 0.000 0.528 54 E N -1.193 118.983 120.200 -0.039 0.000 2.222 54 E HA 0.752 5.103 4.350 0.001 0.000 0.267 54 E C -0.711 175.825 176.600 -0.107 0.000 0.963 54 E CA -1.016 55.337 56.400 -0.078 0.000 0.837 54 E CB 1.867 31.604 29.700 0.062 0.000 1.183 54 E HN 0.181 nan 8.360 nan 0.000 0.403 55 L N 2.607 123.667 121.223 -0.271 0.000 2.446 55 L HA 0.384 4.724 4.340 0.001 0.000 0.268 55 L C -1.714 174.923 176.870 -0.389 0.000 0.975 55 L CA -0.190 54.519 54.840 -0.218 0.000 0.848 55 L CB 0.781 42.736 42.059 -0.173 0.000 1.225 55 L HN 0.593 nan 8.230 nan 0.000 0.410 56 H N 2.468 121.497 119.070 -0.068 0.000 2.797 56 H HA 0.769 5.325 4.556 0.001 0.000 0.362 56 H C 0.790 176.075 175.328 -0.072 0.000 1.183 56 H CA -0.325 55.682 56.048 -0.067 0.000 1.197 56 H CB 1.806 31.535 29.762 -0.054 0.000 1.835 56 H HN 0.698 nan 8.280 nan 0.000 0.567 57 G N 0.183 109.018 108.800 0.058 0.000 2.160 57 G HA2 -0.282 3.678 3.960 0.001 0.000 0.251 57 G HA3 -0.282 3.678 3.960 0.001 0.000 0.251 57 G C 0.786 175.656 174.900 -0.049 0.000 1.008 57 G CA 0.628 45.727 45.100 -0.002 0.000 0.724 57 G HN 0.517 nan 8.290 nan 0.000 0.514 58 L N -1.236 119.943 121.223 -0.074 0.000 2.027 58 L HA 0.167 4.507 4.340 0.001 0.000 0.206 58 L C 1.828 178.636 176.870 -0.104 0.000 1.074 58 L CA 2.018 56.800 54.840 -0.097 0.000 0.745 58 L CB -0.071 41.929 42.059 -0.099 0.000 0.898 58 L HN 0.439 nan 8.230 nan 0.000 0.433 59 T N -2.884 111.614 114.554 -0.093 0.000 2.696 59 T HA 0.349 4.699 4.350 0.001 0.000 0.291 59 T C -0.787 173.899 174.700 -0.024 0.000 1.095 59 T CA -0.370 61.698 62.100 -0.054 0.000 1.026 59 T CB 2.151 71.071 68.868 0.086 0.000 1.390 59 T HN -0.114 nan 8.240 nan 0.000 0.513 60 T N 0.090 114.676 114.554 0.052 0.000 2.916 60 T HA 0.388 4.738 4.350 0.001 0.000 0.292 60 T C 0.832 175.625 174.700 0.155 0.000 1.064 60 T CA -0.228 61.914 62.100 0.070 0.000 1.011 60 T CB 1.724 70.625 68.868 0.054 0.000 1.152 60 T HN 0.770 nan 8.240 nan 0.000 0.510 61 E N 1.269 121.553 120.200 0.141 0.000 2.110 61 E HA -0.131 4.220 4.350 0.001 0.000 0.193 61 E C 1.330 178.048 176.600 0.195 0.000 0.988 61 E CA 1.646 58.160 56.400 0.191 0.000 0.804 61 E CB 0.016 29.796 29.700 0.132 0.000 0.745 61 E HN 0.500 nan 8.360 nan 0.000 0.458 62 E N 0.558 120.846 120.200 0.147 0.000 2.208 62 E HA -0.160 4.190 4.350 0.001 0.000 0.193 62 E C 1.771 178.472 176.600 0.168 0.000 0.988 62 E CA 1.199 57.676 56.400 0.130 0.000 0.828 62 E CB -0.109 29.645 29.700 0.089 0.000 0.763 62 E HN 0.634 nan 8.360 nan 0.000 0.478 63 E N -0.496 119.835 120.200 0.218 0.000 2.318 63 E HA -0.064 4.287 4.350 0.001 0.000 0.193 63 E C -0.089 176.817 176.600 0.510 0.000 0.998 63 E CA -0.195 56.380 56.400 0.292 0.000 0.859 63 E CB 0.170 29.997 29.700 0.212 0.000 0.812 63 E HN -0.033 nan 8.360 nan 0.000 0.492 64 F N 3.226 123.331 119.950 0.258 0.000 2.626 64 F HA 0.152 4.680 4.527 0.000 0.000 0.353 64 F C 0.118 175.996 175.800 0.130 0.000 1.230 64 F CA -1.190 56.922 58.000 0.186 0.000 1.298 64 F CB -0.380 38.675 39.000 0.092 0.000 1.670 64 F HN -0.214 nan 8.300 nan 0.000 0.633 65 V N 0.717 120.688 119.914 0.094 0.000 3.596 65 V HA 0.341 4.461 4.120 0.001 0.000 0.288 65 V C 0.535 176.561 176.094 -0.113 0.000 1.021 65 V CA -1.063 61.236 62.300 -0.000 0.000 1.020 65 V CB 0.533 32.391 31.823 0.058 0.000 1.243 65 V HN 0.498 nan 8.190 nan 0.000 0.433 66 E N -0.055 120.097 120.200 -0.079 0.000 2.398 66 E HA 0.502 4.853 4.350 0.001 0.000 0.263 66 E C 0.071 176.611 176.600 -0.101 0.000 1.046 66 E CA 0.663 57.011 56.400 -0.088 0.000 0.908 66 E CB 0.518 30.185 29.700 -0.054 0.000 0.963 66 E HN 1.304 nan 8.360 nan 0.000 0.431 67 G N 2.413 111.140 108.800 -0.121 0.000 2.337 67 G HA2 0.161 4.121 3.960 0.001 0.000 0.298 67 G HA3 0.161 4.121 3.960 0.001 0.000 0.298 67 G C -1.349 173.372 174.900 -0.298 0.000 1.335 67 G CA -0.937 43.998 45.100 -0.275 0.000 0.875 67 G HN 0.516 nan 8.290 nan 0.000 0.579 68 I N 0.637 120.988 120.570 -0.366 0.000 2.353 68 I HA 0.498 4.668 4.170 0.001 0.000 0.293 68 I C -0.704 175.215 176.117 -0.330 0.000 0.992 68 I CA -0.636 60.525 61.300 -0.232 0.000 1.268 68 I CB 1.282 39.217 38.000 -0.109 0.000 1.387 68 I HN 0.421 nan 8.210 nan 0.000 0.478 69 Y N 4.548 124.618 120.300 -0.383 0.000 2.524 69 Y HA 0.500 5.051 4.550 0.000 0.000 0.344 69 Y C -0.107 175.607 175.900 -0.311 0.000 1.012 69 Y CA -0.915 56.979 58.100 -0.343 0.000 1.068 69 Y CB 1.885 39.949 38.460 -0.661 0.000 1.249 69 Y HN 0.367 nan 8.280 nan 0.000 0.468 70 K N 1.605 121.972 120.400 -0.055 0.000 2.463 70 K HA 0.667 4.987 4.320 0.001 0.000 0.255 70 K C -2.094 174.543 176.600 0.062 0.000 0.942 70 K CA -0.539 55.630 56.287 -0.197 0.000 0.814 70 K CB 1.269 33.238 32.500 -0.885 0.000 1.122 70 K HN 0.520 nan 8.250 nan 0.000 0.425 71 V N 4.290 124.278 119.914 0.123 0.000 2.333 71 V HA 0.250 4.371 4.120 0.001 0.000 0.274 71 V C -0.295 175.825 176.094 0.044 0.000 1.028 71 V CA -0.588 61.783 62.300 0.118 0.000 0.851 71 V CB 1.154 33.065 31.823 0.146 0.000 1.000 71 V HN 0.785 nan 8.190 nan 0.000 0.456 72 E N 5.325 125.551 120.200 0.044 0.000 2.151 72 E HA 0.557 4.907 4.350 0.001 0.000 0.275 72 E C -1.293 175.290 176.600 -0.029 0.000 0.936 72 E CA -0.641 55.739 56.400 -0.032 0.000 0.777 72 E CB 1.455 31.127 29.700 -0.047 0.000 1.108 72 E HN 0.637 nan 8.360 nan 0.000 0.401 73 I N 3.756 124.290 120.570 -0.060 0.000 2.355 73 I HA 0.100 4.271 4.170 0.001 0.000 0.288 73 I C -0.185 175.924 176.117 -0.013 0.000 0.999 73 I CA -0.745 60.517 61.300 -0.063 0.000 1.163 73 I CB 1.449 39.371 38.000 -0.131 0.000 1.316 73 I HN 0.458 nan 8.210 nan 0.000 0.454 74 D N 5.022 125.431 120.400 0.015 0.000 2.541 74 D HA -0.014 4.626 4.640 0.001 0.000 0.231 74 D C 1.477 177.810 176.300 0.055 0.000 1.163 74 D CA 0.060 54.100 54.000 0.068 0.000 1.077 74 D CB 0.548 41.396 40.800 0.081 0.000 1.110 74 D HN 0.686 nan 8.370 nan 0.000 0.499 75 T N 0.223 114.824 114.554 0.079 0.000 2.812 75 T HA -0.175 4.176 4.350 0.001 0.000 0.264 75 T C 1.869 176.713 174.700 0.240 0.000 1.042 75 T CA 0.989 63.151 62.100 0.103 0.000 1.140 75 T CB -0.068 68.903 68.868 0.171 0.000 0.870 75 T HN 0.288 nan 8.240 nan 0.000 0.445 76 K N 1.290 121.843 120.400 0.256 0.000 2.015 76 K HA -0.153 4.168 4.320 0.001 0.000 0.216 76 K C 2.558 179.282 176.600 0.206 0.000 1.052 76 K CA 1.927 58.366 56.287 0.254 0.000 0.937 76 K CB -0.576 32.021 32.500 0.160 0.000 0.719 76 K HN 0.333 nan 8.250 nan 0.000 0.446 77 S N -0.284 115.503 115.700 0.145 0.000 2.383 77 S HA -0.194 4.277 4.470 0.001 0.000 0.229 77 S C 1.593 176.249 174.600 0.095 0.000 1.030 77 S CA 1.407 59.670 58.200 0.106 0.000 1.002 77 S CB -0.531 62.722 63.200 0.087 0.000 0.829 77 S HN 0.432 nan 8.310 nan 0.000 0.467 78 Y N 0.817 121.070 120.300 -0.079 0.000 2.114 78 Y HA -0.187 4.363 4.550 0.001 0.000 0.284 78 Y C 1.863 177.640 175.900 -0.206 0.000 1.143 78 Y CA 1.330 59.292 58.100 -0.230 0.000 1.135 78 Y CB -0.645 37.543 38.460 -0.454 0.000 0.980 78 Y HN 0.292 nan 8.280 nan 0.000 0.499 79 W N 0.540 121.865 121.300 0.041 0.000 2.402 79 W HA -0.079 4.582 4.660 0.001 0.000 0.286 79 W C 2.384 178.868 176.519 -0.058 0.000 1.221 79 W CA 1.090 58.404 57.345 -0.051 0.000 1.257 79 W CB -0.188 29.325 29.460 0.088 0.000 1.120 79 W HN -0.089 nan 8.180 nan 0.000 0.551 80 K N 0.248 120.762 120.400 0.191 0.000 2.097 80 K HA -0.104 4.216 4.320 0.001 0.000 0.206 80 K C 2.244 178.869 176.600 0.042 0.000 1.049 80 K CA 1.386 57.740 56.287 0.112 0.000 0.933 80 K CB -0.461 32.097 32.500 0.097 0.000 0.717 80 K HN 0.094 nan 8.250 nan 0.000 0.442 81 A N 0.434 123.244 122.820 -0.016 0.000 2.015 81 A HA -0.093 4.228 4.320 0.001 0.000 0.219 81 A C 1.689 179.227 177.584 -0.076 0.000 1.163 81 A CA 1.170 53.175 52.037 -0.055 0.000 0.646 81 A CB -0.148 18.799 19.000 -0.089 0.000 0.806 81 A HN 0.118 nan 8.150 nan 0.000 0.448 82 L N -1.390 119.776 121.223 -0.095 0.000 2.592 82 L HA 0.279 4.620 4.340 0.001 0.000 0.227 82 L C 1.663 178.552 176.870 0.032 0.000 1.127 82 L CA 1.099 55.905 54.840 -0.057 0.000 0.884 82 L CB -0.175 41.833 42.059 -0.084 0.000 1.065 82 L HN 0.590 nan 8.230 nan 0.000 0.457 83 G N -0.440 108.389 108.800 0.048 0.000 2.141 83 G HA2 -0.246 3.714 3.960 0.001 0.000 0.242 83 G HA3 -0.246 3.714 3.960 0.001 0.000 0.242 83 G C 0.346 175.295 174.900 0.080 0.000 0.982 83 G CA 0.105 45.239 45.100 0.056 0.000 0.662 83 G HN 0.266 nan 8.290 nan 0.000 0.527 84 I N 1.149 121.796 120.570 0.128 0.000 2.562 84 I HA 0.466 4.637 4.170 0.001 0.000 0.301 84 I C 0.085 176.285 176.117 0.139 0.000 1.003 84 I CA -0.868 60.509 61.300 0.129 0.000 1.127 84 I CB 2.123 40.211 38.000 0.147 0.000 1.304 84 I HN 0.046 nan 8.210 nan 0.000 0.446 85 S N 6.715 122.475 115.700 0.100 0.000 2.423 85 S HA 0.363 4.834 4.470 0.001 0.000 0.317 85 S C -2.144 172.497 174.600 0.069 0.000 1.065 85 S CA -1.091 57.166 58.200 0.095 0.000 1.111 85 S CB 0.426 63.679 63.200 0.089 0.000 0.968 85 S HN 0.433 nan 8.310 nan 0.000 0.474 86 P HA 0.279 nan 4.420 nan 0.000 0.277 86 P C 0.340 177.507 177.300 -0.223 0.000 1.271 86 P CA -0.643 62.401 63.100 -0.093 0.000 0.795 86 P CB 0.721 32.490 31.700 0.114 0.000 1.101 87 F N -0.061 119.498 119.950 -0.651 0.000 2.317 87 F HA 0.116 4.644 4.527 0.001 0.000 0.290 87 F C 0.984 176.499 175.800 -0.474 0.000 1.075 87 F CA 0.657 58.175 58.000 -0.803 0.000 1.380 87 F CB -0.536 37.651 39.000 -1.354 0.000 1.093 87 F HN 0.270 nan 8.300 nan 0.000 0.524 88 H N 0.330 119.321 119.070 -0.131 0.000 2.505 88 H HA 0.194 4.750 4.556 0.001 0.000 0.351 88 H C 1.183 176.434 175.328 -0.129 0.000 1.151 88 H CA -0.151 55.817 56.048 -0.133 0.000 1.339 88 H CB 0.660 30.526 29.762 0.172 0.000 1.483 88 H HN 0.017 nan 8.280 nan 0.000 0.558 89 E N 0.896 121.029 120.200 -0.111 0.000 2.112 89 E HA -0.033 4.318 4.350 0.001 0.000 0.190 89 E C -0.078 176.492 176.600 -0.051 0.000 0.979 89 E CA 1.096 57.402 56.400 -0.157 0.000 0.814 89 E CB 0.137 29.639 29.700 -0.330 0.000 0.762 89 E HN 0.804 nan 8.360 nan 0.000 0.460 90 H N -3.125 115.996 119.070 0.085 0.000 2.849 90 H HA 0.624 5.180 4.556 0.001 0.000 0.271 90 H C -1.448 173.837 175.328 -0.071 0.000 1.461 90 H CA -0.671 55.388 56.048 0.017 0.000 1.146 90 H CB 0.640 30.397 29.762 -0.007 0.000 1.834 90 H HN -0.015 nan 8.280 nan 0.000 0.555 91 A N 0.689 123.502 122.820 -0.012 0.000 2.330 91 A HA 0.676 4.996 4.320 0.001 0.000 0.313 91 A C -1.146 176.393 177.584 -0.075 0.000 1.124 91 A CA -0.826 50.992 52.037 -0.365 0.000 0.774 91 A CB 0.728 19.146 19.000 -0.971 0.000 1.198 91 A HN 0.607 nan 8.150 nan 0.000 0.465 92 E N 1.101 121.321 120.200 0.033 0.000 2.183 92 E HA 0.617 4.968 4.350 0.001 0.000 0.271 92 E C -1.009 175.625 176.600 0.056 0.000 0.919 92 E CA -0.941 55.485 56.400 0.043 0.000 0.781 92 E CB 1.731 31.473 29.700 0.071 0.000 1.140 92 E HN 0.188 nan 8.360 nan 0.000 0.402 93 V N 2.566 122.519 119.914 0.065 0.000 2.409 93 V HA 0.388 4.508 4.120 0.001 0.000 0.290 93 V C -0.799 175.443 176.094 0.247 0.000 1.017 93 V CA -0.861 61.522 62.300 0.138 0.000 0.841 93 V CB 1.605 33.492 31.823 0.105 0.000 1.003 93 V HN 0.577 nan 8.190 nan 0.000 0.426 94 V N 6.691 126.754 119.914 0.248 0.000 2.459 94 V HA 0.753 4.874 4.120 0.001 0.000 0.295 94 V C -0.478 175.850 176.094 0.391 0.000 1.029 94 V CA -0.482 61.965 62.300 0.245 0.000 0.874 94 V CB 1.333 33.249 31.823 0.155 0.000 0.985 94 V HN 0.818 nan 8.190 nan 0.000 0.438 95 F N 1.005 121.016 119.950 0.101 0.000 2.713 95 F HA 0.714 5.241 4.527 0.001 0.000 0.311 95 F C -0.478 175.371 175.800 0.082 0.000 1.141 95 F CA -1.036 57.010 58.000 0.077 0.000 0.939 95 F CB 1.255 40.279 39.000 0.039 0.000 1.325 95 F HN 0.220 nan 8.300 nan 0.000 0.453 96 T N 2.026 116.659 114.554 0.130 0.000 2.771 96 T HA 0.729 5.079 4.350 0.001 0.000 0.291 96 T C -0.200 174.541 174.700 0.069 0.000 0.954 96 T CA -0.039 62.073 62.100 0.021 0.000 1.045 96 T CB 0.924 69.823 68.868 0.053 0.000 0.917 96 T HN 0.920 nan 8.240 nan 0.000 0.484 97 A N 3.519 126.284 122.820 -0.091 0.000 2.340 97 A HA 0.653 4.974 4.320 0.001 0.000 0.331 97 A C 0.668 178.186 177.584 -0.111 0.000 1.140 97 A CA -0.862 51.057 52.037 -0.197 0.000 0.801 97 A CB 0.391 18.958 19.000 -0.722 0.000 1.234 97 A HN 0.858 nan 8.150 nan 0.000 0.469 98 N N 0.950 119.692 118.700 0.070 0.000 2.693 98 N HA -0.186 4.554 4.740 0.001 0.000 0.249 98 N C 0.307 175.834 175.510 0.028 0.000 1.119 98 N CA 1.305 54.389 53.050 0.056 0.000 0.717 98 N CB -0.719 37.723 38.487 -0.074 0.000 1.071 98 N HN 0.940 nan 8.380 nan 0.000 0.555 99 D N -0.368 120.058 120.400 0.043 0.000 2.363 99 D HA -0.035 4.605 4.640 0.001 0.000 0.226 99 D C 0.536 176.854 176.300 0.030 0.000 1.020 99 D CA 0.849 54.864 54.000 0.024 0.000 0.892 99 D CB -0.117 40.695 40.800 0.021 0.000 0.900 99 D HN 0.354 nan 8.370 nan 0.000 0.531 100 S N -1.417 114.308 115.700 0.042 0.000 2.828 100 S HA 0.525 4.995 4.470 0.001 0.000 0.240 100 S C 0.339 174.960 174.600 0.035 0.000 0.912 100 S CA -0.127 58.093 58.200 0.034 0.000 1.100 100 S CB 0.359 63.580 63.200 0.036 0.000 1.271 100 S HN 0.619 nan 8.310 nan 0.000 0.476 101 G N 2.152 110.974 108.800 0.036 0.000 2.617 101 G HA2 0.115 4.076 3.960 0.001 0.000 0.686 101 G HA3 0.115 4.076 3.960 0.001 0.000 0.686 101 G C -3.442 171.492 174.900 0.056 0.000 1.214 101 G CA -0.623 44.500 45.100 0.038 0.000 0.796 101 G HN 0.323 nan 8.290 nan 0.000 0.654 102 P HA 0.467 nan 4.420 nan 0.000 0.271 102 P C -0.447 176.904 177.300 0.084 0.000 1.218 102 P CA 0.001 63.162 63.100 0.101 0.000 0.780 102 P CB 1.058 32.821 31.700 0.104 0.000 0.901 103 R N 1.740 122.310 120.500 0.116 0.000 2.831 103 R HA 0.491 4.831 4.340 0.001 0.000 0.266 103 R C 0.057 176.303 176.300 -0.090 0.000 1.051 103 R CA -1.026 55.025 56.100 -0.082 0.000 0.943 103 R CB 1.657 31.773 30.300 -0.307 0.000 1.228 103 R HN 0.514 nan 8.270 nan 0.000 0.467 104 R N 0.884 121.234 120.500 -0.249 0.000 2.338 104 R HA 0.425 4.765 4.340 0.001 0.000 0.317 104 R C -0.946 175.152 176.300 -0.336 0.000 0.968 104 R CA -0.462 55.557 56.100 -0.136 0.000 0.849 104 R CB 1.148 31.410 30.300 -0.063 0.000 1.128 104 R HN 0.427 nan 8.270 nan 0.000 0.448 105 Y N 0.560 120.877 120.300 0.029 0.000 2.335 105 Y HA 0.307 4.858 4.550 0.001 0.000 0.338 105 Y C 0.202 176.047 175.900 -0.092 0.000 0.977 105 Y CA -0.662 57.419 58.100 -0.030 0.000 1.114 105 Y CB 2.408 40.873 38.460 0.008 0.000 1.182 105 Y HN 0.391 nan 8.280 nan 0.000 0.463 106 T N 5.308 119.867 114.554 0.008 0.000 2.833 106 T HA 0.448 4.799 4.350 0.001 0.000 0.297 106 T C -0.538 174.120 174.700 -0.069 0.000 1.015 106 T CA -0.529 61.544 62.100 -0.045 0.000 0.963 106 T CB 0.288 69.126 68.868 -0.050 0.000 0.955 106 T HN 0.261 nan 8.240 nan 0.000 0.449 107 I N 3.416 123.929 120.570 -0.096 0.000 2.304 107 I HA 0.542 4.712 4.170 0.001 0.000 0.291 107 I C 0.581 176.644 176.117 -0.091 0.000 1.018 107 I CA -0.957 60.274 61.300 -0.116 0.000 1.260 107 I CB 0.347 38.266 38.000 -0.134 0.000 1.390 107 I HN 0.633 nan 8.210 nan 0.000 0.475 108 A N 5.687 128.465 122.820 -0.070 0.000 2.312 108 A HA 0.914 5.235 4.320 0.001 0.000 0.326 108 A C -0.254 177.306 177.584 -0.040 0.000 1.172 108 A CA -0.487 51.518 52.037 -0.054 0.000 0.821 108 A CB 1.275 20.254 19.000 -0.035 0.000 1.166 108 A HN 0.824 nan 8.150 nan 0.000 0.493 109 A N 1.480 124.274 122.820 -0.043 0.000 2.381 109 A HA 0.620 4.941 4.320 0.001 0.000 0.299 109 A C -1.384 176.201 177.584 0.001 0.000 1.049 109 A CA -0.382 51.640 52.037 -0.025 0.000 0.715 109 A CB 1.093 20.044 19.000 -0.081 0.000 1.222 109 A HN 1.459 nan 8.150 nan 0.000 0.428 110 L N 3.638 124.900 121.223 0.064 0.000 2.298 110 L HA 0.711 5.052 4.340 0.001 0.000 0.284 110 L C -1.118 175.859 176.870 0.178 0.000 1.013 110 L CA -0.284 54.613 54.840 0.096 0.000 0.824 110 L CB 0.787 42.902 42.059 0.094 0.000 1.221 110 L HN 0.612 nan 8.230 nan 0.000 0.418 111 L N 4.031 125.385 121.223 0.219 0.000 2.325 111 L HA 0.777 5.118 4.340 0.001 0.000 0.278 111 L C -0.035 177.208 176.870 0.622 0.000 1.023 111 L CA -0.454 54.640 54.840 0.424 0.000 0.811 111 L CB 1.789 44.088 42.059 0.399 0.000 1.249 111 L HN 0.585 nan 8.230 nan 0.000 0.431 112 S N 0.890 116.919 115.700 0.549 0.000 2.564 112 S HA 0.406 4.876 4.470 0.001 0.000 0.274 112 S C -2.162 172.340 174.600 -0.164 0.000 1.124 112 S CA -0.855 57.448 58.200 0.173 0.000 0.869 112 S CB 2.460 65.727 63.200 0.111 0.000 1.105 112 S HN 0.347 nan 8.310 nan 0.000 0.472 113 P HA -0.114 nan 4.420 nan 0.000 0.216 113 P C 0.194 177.405 177.300 -0.149 0.000 1.157 113 P CA 1.542 64.169 63.100 -0.789 0.000 0.880 113 P CB 0.044 31.433 31.700 -0.518 0.000 0.791 114 Y N -1.893 118.340 120.300 -0.113 0.000 2.607 114 Y HA 0.474 5.025 4.550 0.001 0.000 0.266 114 Y C 0.667 176.622 175.900 0.093 0.000 1.178 114 Y CA -0.058 58.028 58.100 -0.023 0.000 1.226 114 Y CB 0.444 38.803 38.460 -0.168 0.000 1.144 114 Y HN -0.155 nan 8.280 nan 0.000 0.528 115 S N 0.106 115.969 115.700 0.272 0.000 2.543 115 S HA 0.628 5.099 4.470 0.001 0.000 0.274 115 S C -2.032 172.709 174.600 0.236 0.000 1.149 115 S CA -0.524 57.793 58.200 0.196 0.000 0.866 115 S CB 0.773 64.031 63.200 0.096 0.000 1.111 115 S HN 0.168 nan 8.310 nan 0.000 0.457 116 Y N -0.144 120.196 120.300 0.067 0.000 2.519 116 Y HA 0.822 5.372 4.550 0.001 0.000 0.336 116 Y C -1.006 174.903 175.900 0.015 0.000 1.089 116 Y CA -0.888 57.237 58.100 0.042 0.000 1.025 116 Y CB 0.968 39.428 38.460 0.001 0.000 1.318 116 Y HN 0.413 nan 8.280 nan 0.000 0.452 117 S N 1.885 117.737 115.700 0.254 0.000 2.503 117 S HA 0.740 5.210 4.470 0.001 0.000 0.301 117 S C -0.900 173.810 174.600 0.183 0.000 1.087 117 S CA -0.761 57.533 58.200 0.156 0.000 1.042 117 S CB 1.854 65.106 63.200 0.088 0.000 1.043 117 S HN 0.829 nan 8.310 nan 0.000 0.489 118 T N 1.294 115.935 114.554 0.145 0.000 2.886 118 T HA 0.672 5.022 4.350 0.001 0.000 0.292 118 T C -0.953 173.772 174.700 0.043 0.000 1.012 118 T CA -0.305 61.848 62.100 0.089 0.000 0.982 118 T CB 1.618 70.546 68.868 0.100 0.000 1.018 118 T HN 0.552 nan 8.240 nan 0.000 0.451 119 T N 2.221 116.780 114.554 0.009 0.000 2.906 119 T HA 0.793 5.144 4.350 0.001 0.000 0.295 119 T C -1.310 173.367 174.700 -0.039 0.000 1.061 119 T CA -0.387 61.709 62.100 -0.007 0.000 1.000 119 T CB 1.294 70.161 68.868 -0.001 0.000 1.103 119 T HN 0.929 nan 8.240 nan 0.000 0.486 120 A N 2.622 125.415 122.820 -0.045 0.000 2.342 120 A HA 0.785 5.105 4.320 0.001 0.000 0.323 120 A C -1.054 176.503 177.584 -0.044 0.000 1.125 120 A CA -0.562 51.434 52.037 -0.068 0.000 0.785 120 A CB 1.407 20.346 19.000 -0.102 0.000 1.221 120 A HN 0.721 nan 8.150 nan 0.000 0.463 121 V N 2.870 122.754 119.914 -0.050 0.000 2.378 121 V HA 0.458 4.578 4.120 0.001 0.000 0.288 121 V C -0.409 175.633 176.094 -0.087 0.000 1.016 121 V CA -0.508 61.760 62.300 -0.052 0.000 0.840 121 V CB 1.301 33.097 31.823 -0.045 0.000 0.994 121 V HN 0.642 nan 8.190 nan 0.000 0.431 122 V N 3.947 123.796 119.914 -0.107 0.000 2.459 122 V HA 0.629 4.749 4.120 0.001 0.000 0.295 122 V C 0.180 176.169 176.094 -0.176 0.000 1.029 122 V CA -0.200 61.973 62.300 -0.212 0.000 0.874 122 V CB 2.061 33.763 31.823 -0.202 0.000 0.985 122 V HN 0.931 nan 8.190 nan 0.000 0.438 123 T N 3.668 118.092 114.554 -0.217 0.000 2.876 123 T HA 0.354 4.704 4.350 0.001 0.000 0.289 123 T C -0.371 174.250 174.700 -0.131 0.000 1.014 123 T CA -0.567 61.452 62.100 -0.135 0.000 0.986 123 T CB 1.392 70.202 68.868 -0.097 0.000 1.021 123 T HN 0.718 nan 8.240 nan 0.000 0.458 124 N N 3.569 122.222 118.700 -0.078 0.000 2.439 124 N HA 0.336 5.077 4.740 0.001 0.000 0.249 124 N C -2.078 173.412 175.510 -0.033 0.000 1.003 124 N CA -1.637 51.383 53.050 -0.051 0.000 0.942 124 N CB 0.735 39.203 38.487 -0.032 0.000 1.115 124 N HN 0.322 nan 8.380 nan 0.000 0.505 125 P HA 0.014 nan 4.420 nan 0.000 0.269 125 P C -1.148 176.150 177.300 -0.003 0.000 1.211 125 P CA 0.227 63.322 63.100 -0.008 0.000 0.781 125 P CB 0.757 32.462 31.700 0.007 0.000 0.877 126 K N 0.685 121.084 120.400 -0.002 0.000 2.561 126 K HA 0.343 4.664 4.320 0.001 0.000 0.254 126 K C -1.122 175.479 176.600 0.002 0.000 0.942 126 K CA -0.497 55.790 56.287 -0.000 0.000 0.818 126 K CB 1.957 34.455 32.500 -0.003 0.000 1.306 126 K HN 0.585 nan 8.250 nan 0.000 0.435 127 E N 0.000 120.202 120.200 0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.402 56.400 0.004 0.000 0.976 127 E CB 0.000 29.704 29.700 0.006 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440