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_B 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 0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 P HA 0.462 nan 4.420 nan 0.000 0.274 2 P C -1.016 176.292 177.300 0.014 0.000 1.291 2 P CA 0.469 63.572 63.100 0.005 0.000 0.815 2 P CB 0.851 32.546 31.700 -0.008 0.000 0.897 3 T N 1.499 116.039 114.554 -0.022 0.000 2.923 3 T HA 0.594 4.944 4.350 0.000 0.000 0.311 3 T C 0.392 175.053 174.700 -0.065 0.000 1.183 3 T CA -0.398 61.685 62.100 -0.029 0.000 1.020 3 T CB 2.242 71.099 68.868 -0.017 0.000 1.165 3 T HN 0.400 nan 8.240 nan 0.000 0.482 4 G N 0.618 109.369 108.800 -0.083 0.000 3.345 4 G HA2 0.387 4.348 3.960 0.000 0.000 0.202 4 G HA3 0.387 4.348 3.960 0.000 0.000 0.202 4 G C -0.160 174.671 174.900 -0.116 0.000 1.740 4 G CA -0.349 44.684 45.100 -0.111 0.000 0.806 4 G HN 0.635 nan 8.290 nan 0.000 0.718 5 T N 2.472 116.932 114.554 -0.157 0.000 2.961 5 T HA 0.444 4.794 4.350 0.000 0.000 0.270 5 T C -0.103 174.515 174.700 -0.137 0.000 0.926 5 T CA 0.753 62.747 62.100 -0.178 0.000 1.112 5 T CB -0.649 68.034 68.868 -0.307 0.000 0.926 5 T HN 0.707 nan 8.240 nan 0.000 0.612 6 S N 2.582 118.226 115.700 -0.094 0.000 3.162 6 S HA -0.135 4.335 4.470 0.000 0.000 0.840 6 S C 0.099 174.666 174.600 -0.056 0.000 0.985 6 S CA -0.245 57.916 58.200 -0.066 0.000 1.295 6 S CB -0.122 63.042 63.200 -0.060 0.000 1.006 6 S HN 0.743 nan 8.310 nan 0.000 0.370 7 E N 1.803 121.978 120.200 -0.041 0.000 2.265 7 E HA 0.468 4.818 4.350 0.000 0.000 0.272 7 E C 0.298 176.882 176.600 -0.026 0.000 1.067 7 E CA 0.308 56.689 56.400 -0.031 0.000 0.900 7 E CB 1.307 30.991 29.700 -0.027 0.000 1.017 7 E HN 0.568 nan 8.360 nan 0.000 0.431 8 S N 3.269 118.955 115.700 -0.023 0.000 3.255 8 S HA 0.331 4.801 4.470 0.000 0.000 0.305 8 S C -0.413 174.182 174.600 -0.008 0.000 1.067 8 S CA -0.633 57.560 58.200 -0.013 0.000 0.966 8 S CB 0.703 63.900 63.200 -0.006 0.000 1.366 8 S HN 0.298 nan 8.310 nan 0.000 0.717 9 K N 1.657 122.059 120.400 0.004 0.000 2.715 9 K HA 0.259 4.579 4.320 0.000 0.000 0.248 9 K C -0.498 176.108 176.600 0.010 0.000 1.276 9 K CA -0.050 56.242 56.287 0.009 0.000 1.209 9 K CB -2.002 30.511 32.500 0.022 0.000 1.509 9 K HN 0.561 nan 8.250 nan 0.000 0.261 10 C N 3.632 122.931 119.300 -0.001 0.000 1.165 10 C HA -0.097 4.363 4.460 0.000 0.000 0.499 10 C C -0.900 174.085 174.990 -0.009 0.000 1.229 10 C CA -0.361 58.654 59.018 -0.005 0.000 2.152 10 C CB -0.813 26.948 27.740 0.036 0.000 3.295 10 C HN 0.638 nan 8.230 nan 0.000 0.285 11 P HA 0.160 nan 4.420 nan 0.000 0.255 11 P C -0.047 177.217 177.300 -0.061 0.000 1.248 11 P CA 0.584 63.697 63.100 0.021 0.000 0.807 11 P CB 0.335 32.096 31.700 0.101 0.000 1.150 12 L N -0.519 120.585 121.223 -0.198 0.000 2.526 12 L HA 0.632 4.972 4.340 0.000 0.000 0.263 12 L C -1.478 175.312 176.870 -0.134 0.000 0.943 12 L CA -0.771 53.937 54.840 -0.221 0.000 0.859 12 L CB 2.422 44.142 42.059 -0.565 0.000 1.313 12 L HN -0.238 nan 8.230 nan 0.000 0.406 13 M N 4.520 124.066 119.600 -0.090 0.000 2.470 13 M HA 0.683 5.163 4.480 0.000 0.000 0.285 13 M C -1.939 174.282 176.300 -0.132 0.000 1.213 13 M CA -0.681 54.547 55.300 -0.120 0.000 0.901 13 M CB 2.361 34.919 32.600 -0.070 0.000 1.718 13 M HN 0.410 nan 8.290 nan 0.000 0.469 14 V N 3.939 123.741 119.914 -0.187 0.000 2.495 14 V HA 0.600 4.720 4.120 0.000 0.000 0.298 14 V C -0.547 175.439 176.094 -0.178 0.000 1.031 14 V CA -0.778 61.430 62.300 -0.154 0.000 0.871 14 V CB 1.956 33.697 31.823 -0.137 0.000 0.988 14 V HN 0.631 nan 8.190 nan 0.000 0.432 15 K N 3.481 123.804 120.400 -0.128 0.000 2.413 15 K HA 0.684 5.004 4.320 0.000 0.000 0.257 15 K C -1.579 174.961 176.600 -0.101 0.000 0.946 15 K CA -0.418 55.802 56.287 -0.112 0.000 0.823 15 K CB 1.933 34.389 32.500 -0.075 0.000 1.109 15 K HN 0.462 nan 8.250 nan 0.000 0.427 16 V N 5.755 125.597 119.914 -0.121 0.000 2.531 16 V HA 0.539 4.659 4.120 0.000 0.000 0.301 16 V C -0.322 175.687 176.094 -0.141 0.000 1.034 16 V CA -0.915 61.301 62.300 -0.140 0.000 0.865 16 V CB 1.743 33.441 31.823 -0.209 0.000 0.995 16 V HN 0.557 nan 8.190 nan 0.000 0.424 17 L N 3.082 124.246 121.223 -0.099 0.000 2.354 17 L HA 0.662 5.002 4.340 0.000 0.000 0.269 17 L C -0.704 176.144 176.870 -0.037 0.000 1.005 17 L CA -0.639 54.163 54.840 -0.063 0.000 0.819 17 L CB 2.237 44.290 42.059 -0.010 0.000 1.311 17 L HN 0.509 nan 8.230 nan 0.000 0.423 18 D N 1.331 121.729 120.400 -0.004 0.000 2.317 18 D HA 0.369 5.009 4.640 0.000 0.000 0.234 18 D C 0.407 176.827 176.300 0.200 0.000 1.112 18 D CA -0.277 53.797 54.000 0.124 0.000 0.840 18 D CB 2.208 43.083 40.800 0.125 0.000 1.078 18 D HN 0.627 nan 8.370 nan 0.000 0.486 19 A N 3.335 126.318 122.820 0.271 0.000 2.208 19 A HA 0.065 4.385 4.320 0.000 0.000 0.209 19 A C 1.814 179.519 177.584 0.202 0.000 1.161 19 A CA 0.250 52.408 52.037 0.202 0.000 0.782 19 A CB 0.209 19.316 19.000 0.178 0.000 0.816 19 A HN 0.483 nan 8.150 nan 0.000 0.477 20 V N -0.614 119.478 119.914 0.297 0.000 2.599 20 V HA -0.026 4.094 4.120 0.000 0.000 0.245 20 V C 2.263 178.473 176.094 0.192 0.000 1.046 20 V CA 1.466 63.911 62.300 0.242 0.000 1.065 20 V CB -0.453 31.573 31.823 0.339 0.000 0.703 20 V HN 0.517 nan 8.190 nan 0.000 0.464 21 R N -0.231 120.393 120.500 0.207 0.000 2.365 21 R HA 0.302 4.642 4.340 0.000 0.000 0.223 21 R C 1.374 177.738 176.300 0.106 0.000 0.899 21 R CA 0.633 56.819 56.100 0.143 0.000 1.059 21 R CB 0.670 31.056 30.300 0.143 0.000 1.086 21 R HN 0.502 nan 8.270 nan 0.000 0.522 22 G N 2.147 111.012 108.800 0.109 0.000 2.272 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 22 G C -0.147 174.789 174.900 0.060 0.000 1.067 22 G CA 0.553 45.699 45.100 0.076 0.000 0.902 22 G HN 0.425 nan 8.290 nan 0.000 0.500 23 S N -1.240 114.499 115.700 0.064 0.000 2.651 23 S HA 0.893 5.363 4.470 0.000 0.000 0.279 23 S C -2.932 171.679 174.600 0.019 0.000 1.148 23 S CA -1.351 56.874 58.200 0.042 0.000 0.837 23 S CB 3.328 66.558 63.200 0.050 0.000 1.138 23 S HN 0.263 nan 8.310 nan 0.000 0.478 24 P HA 0.357 nan 4.420 nan 0.000 0.274 24 P C -0.879 176.373 177.300 -0.081 0.000 1.231 24 P CA -0.207 62.866 63.100 -0.044 0.000 0.790 24 P CB 0.532 32.211 31.700 -0.036 0.000 0.951 25 A N 4.327 127.029 122.820 -0.196 0.000 2.350 25 A HA 0.378 4.698 4.320 0.000 0.000 0.293 25 A C 0.518 177.964 177.584 -0.229 0.000 1.231 25 A CA -0.536 51.271 52.037 -0.384 0.000 0.883 25 A CB -0.811 17.671 19.000 -0.863 0.000 1.133 25 A HN 0.459 nan 8.150 nan 0.000 0.533 26 I N 1.755 122.287 120.570 -0.064 0.000 2.499 26 I HA 0.145 4.315 4.170 0.000 0.000 0.296 26 I C 0.547 176.664 176.117 -0.000 0.000 0.992 26 I CA -0.351 60.933 61.300 -0.027 0.000 1.297 26 I CB 0.865 38.870 38.000 0.009 0.000 1.410 26 I HN 0.908 nan 8.210 nan 0.000 0.507 27 N N 1.795 120.479 118.700 -0.026 0.000 2.754 27 N HA -0.142 4.598 4.740 0.000 0.000 0.248 27 N C -0.922 174.579 175.510 -0.015 0.000 1.093 27 N CA 0.057 53.098 53.050 -0.015 0.000 0.699 27 N CB -0.783 37.710 38.487 0.010 0.000 1.016 27 N HN 0.222 nan 8.380 nan 0.000 0.552 28 V N 0.419 120.290 119.914 -0.071 0.000 2.465 28 V HA 0.625 4.745 4.120 0.000 0.000 0.279 28 V C 0.860 176.910 176.094 -0.074 0.000 1.045 28 V CA -0.482 61.767 62.300 -0.085 0.000 0.938 28 V CB 1.508 33.203 31.823 -0.213 0.000 0.986 28 V HN 0.314 nan 8.190 nan 0.000 0.467 29 A N 5.128 127.928 122.820 -0.033 0.000 2.366 29 A HA 0.667 4.987 4.320 0.000 0.000 0.272 29 A C -0.439 177.120 177.584 -0.041 0.000 1.135 29 A CA -0.262 51.754 52.037 -0.036 0.000 0.804 29 A CB 0.519 19.553 19.000 0.056 0.000 1.064 29 A HN 0.704 nan 8.150 nan 0.000 0.499 30 V N 4.468 124.294 119.914 -0.147 0.000 2.588 30 V HA 0.385 4.505 4.120 0.000 0.000 0.304 30 V C -0.594 175.320 176.094 -0.300 0.000 1.042 30 V CA -0.578 61.640 62.300 -0.136 0.000 0.877 30 V CB 1.642 33.381 31.823 -0.139 0.000 0.996 30 V HN 0.944 nan 8.190 nan 0.000 0.425 31 H N 2.930 121.908 119.070 -0.153 0.000 2.547 31 H HA 0.593 5.150 4.556 0.000 0.000 0.342 31 H C -1.040 174.027 175.328 -0.434 0.000 1.048 31 H CA -0.409 55.447 56.048 -0.319 0.000 1.204 31 H CB 2.463 32.028 29.762 -0.327 0.000 1.493 31 H HN 0.410 nan 8.280 nan 0.000 0.511 32 V N 4.780 124.481 119.914 -0.354 0.000 2.547 32 V HA 0.382 4.502 4.120 0.000 0.000 0.299 32 V C -0.467 175.411 176.094 -0.359 0.000 1.040 32 V CA -0.507 61.693 62.300 -0.167 0.000 0.913 32 V CB 1.156 33.068 31.823 0.147 0.000 0.992 32 V HN 0.478 nan 8.190 nan 0.000 0.449 33 F N 2.325 122.367 119.950 0.153 0.000 2.588 33 F HA 0.716 5.244 4.527 0.000 0.000 0.314 33 F C 0.044 175.925 175.800 0.135 0.000 1.069 33 F CA -0.790 57.329 58.000 0.198 0.000 0.931 33 F CB 2.038 41.138 39.000 0.167 0.000 1.260 33 F HN 0.314 nan 8.300 nan 0.000 0.465 34 R N 1.478 122.150 120.500 0.286 0.000 2.711 34 R HA 0.444 4.784 4.340 0.000 0.000 0.284 34 R C -1.059 175.226 176.300 -0.025 0.000 0.968 34 R CA -0.885 55.115 56.100 -0.167 0.000 0.924 34 R CB 1.628 31.675 30.300 -0.423 0.000 1.162 34 R HN 0.670 nan 8.270 nan 0.000 0.465 35 K N 2.187 122.398 120.400 -0.314 0.000 2.312 35 K HA 0.278 4.598 4.320 0.000 0.000 0.287 35 K C -0.642 175.726 176.600 -0.387 0.000 1.062 35 K CA -0.139 55.772 56.287 -0.626 0.000 0.934 35 K CB 1.297 33.308 32.500 -0.816 0.000 1.027 35 K HN 0.654 nan 8.250 nan 0.000 0.478 36 A N 2.764 125.392 122.820 -0.321 0.000 2.271 36 A HA 0.452 4.772 4.320 0.000 0.000 0.288 36 A C 1.072 178.530 177.584 -0.210 0.000 1.094 36 A CA 0.175 52.092 52.037 -0.201 0.000 0.828 36 A CB 0.836 19.760 19.000 -0.127 0.000 1.091 36 A HN 0.882 nan 8.150 nan 0.000 0.493 37 A N 0.326 123.059 122.820 -0.146 0.000 1.978 37 A HA -0.143 4.177 4.320 0.000 0.000 0.220 37 A C 1.338 178.844 177.584 -0.129 0.000 1.170 37 A CA 2.092 54.052 52.037 -0.128 0.000 0.636 37 A CB -0.758 18.189 19.000 -0.089 0.000 0.810 37 A HN 0.891 nan 8.150 nan 0.000 0.448 38 D N -1.423 118.902 120.400 -0.124 0.000 2.378 38 D HA 0.021 4.661 4.640 0.000 0.000 0.227 38 D C -0.178 176.027 176.300 -0.159 0.000 1.012 38 D CA 0.697 54.628 54.000 -0.115 0.000 0.905 38 D CB -0.635 40.111 40.800 -0.089 0.000 0.895 38 D HN 0.345 nan 8.370 nan 0.000 0.532 39 D N -0.656 119.611 120.400 -0.222 0.000 2.800 39 D HA -0.146 4.495 4.640 0.000 0.000 0.232 39 D C -0.566 175.492 176.300 -0.403 0.000 1.137 39 D CA 1.394 55.203 54.000 -0.319 0.000 0.718 39 D CB -1.364 39.288 40.800 -0.245 0.000 1.084 39 D HN 0.579 nan 8.370 nan 0.000 0.432 40 T N -4.029 110.297 114.554 -0.380 0.000 2.940 40 T HA 0.654 5.004 4.350 0.000 0.000 0.288 40 T C -0.122 174.297 174.700 -0.467 0.000 1.045 40 T CA -0.915 60.969 62.100 -0.360 0.000 1.018 40 T CB 1.111 69.889 68.868 -0.150 0.000 1.151 40 T HN 0.182 nan 8.240 nan 0.000 0.529 41 W N 1.971 123.200 121.300 -0.119 0.000 2.357 41 W HA 0.384 5.044 4.660 -0.000 0.000 0.317 41 W C 0.529 177.057 176.519 0.015 0.000 1.101 41 W CA -0.710 56.565 57.345 -0.116 0.000 1.380 41 W CB 0.548 29.789 29.460 -0.366 0.000 1.266 41 W HN 0.787 nan 8.180 nan 0.000 0.419 42 E N 4.069 124.458 120.200 0.316 0.000 2.216 42 E HA 0.467 4.817 4.350 0.000 0.000 0.279 42 E C -2.473 174.420 176.600 0.489 0.000 0.997 42 E CA -2.462 54.125 56.400 0.313 0.000 0.817 42 E CB 1.238 31.040 29.700 0.169 0.000 1.096 42 E HN 0.038 nan 8.360 nan 0.000 0.393 43 P HA -0.100 nan 4.420 nan 0.000 0.266 43 P C -1.177 176.296 177.300 0.287 0.000 1.186 43 P CA 0.352 63.638 63.100 0.310 0.000 0.767 43 P CB 0.244 32.075 31.700 0.217 0.000 0.820 44 F N 2.140 122.083 119.950 -0.012 0.000 2.083 44 F HA 0.584 5.111 4.527 0.000 0.000 0.259 44 F C -0.360 175.431 175.800 -0.015 0.000 0.953 44 F CA 0.576 58.602 58.000 0.042 0.000 1.156 44 F CB 0.150 39.231 39.000 0.136 0.000 1.297 44 F HN 0.372 nan 8.300 nan 0.000 0.733 45 A N -0.033 122.799 122.820 0.020 0.000 2.609 45 A HA 0.756 5.076 4.320 0.000 0.000 0.291 45 A C -1.097 176.390 177.584 -0.161 0.000 1.096 45 A CA 0.138 52.097 52.037 -0.131 0.000 0.684 45 A CB 0.983 19.904 19.000 -0.132 0.000 1.282 45 A HN 0.732 nan 8.150 nan 0.000 0.412 46 S N -1.021 114.548 115.700 -0.219 0.000 2.615 46 S HA 0.950 5.420 4.470 0.000 0.000 0.268 46 S C -0.273 174.158 174.600 -0.282 0.000 1.146 46 S CA 0.067 58.050 58.200 -0.360 0.000 0.818 46 S CB 0.931 63.751 63.200 -0.635 0.000 1.111 46 S HN 2.735 nan 8.310 nan 0.000 0.465 47 G N 0.262 108.877 108.800 -0.309 0.000 2.320 47 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 47 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 47 G C -2.437 172.358 174.900 -0.176 0.000 1.306 47 G CA -0.903 44.077 45.100 -0.199 0.000 0.836 47 G HN 0.625 nan 8.290 nan 0.000 0.517 48 K N 1.202 121.529 120.400 -0.120 0.000 2.270 48 K HA 0.591 4.911 4.320 0.000 0.000 0.255 48 K C 0.395 176.938 176.600 -0.095 0.000 0.936 48 K CA -0.517 55.713 56.287 -0.095 0.000 0.809 48 K CB 1.659 34.122 32.500 -0.062 0.000 1.131 48 K HN 0.934 nan 8.250 nan 0.000 0.427 49 T N -0.902 113.589 114.554 -0.105 0.000 2.903 49 T HA 0.090 4.440 4.350 0.000 0.000 0.314 49 T C 0.988 175.644 174.700 -0.074 0.000 1.078 49 T CA -0.458 61.575 62.100 -0.112 0.000 1.114 49 T CB 0.491 69.276 68.868 -0.139 0.000 0.987 49 T HN 0.557 nan 8.240 nan 0.000 0.548 50 S N 1.428 117.093 115.700 -0.058 0.000 2.552 50 S HA 0.274 4.744 4.470 0.000 0.000 0.271 50 S C 1.212 175.799 174.600 -0.021 0.000 1.168 50 S CA -0.812 57.373 58.200 -0.024 0.000 1.026 50 S CB 0.291 63.497 63.200 0.010 0.000 1.120 50 S HN 0.718 nan 8.310 nan 0.000 0.514 51 E N 1.142 121.338 120.200 -0.006 0.000 2.110 51 E HA -0.092 4.258 4.350 0.000 0.000 0.193 51 E C 2.193 178.791 176.600 -0.005 0.000 0.988 51 E CA 1.679 58.077 56.400 -0.004 0.000 0.804 51 E CB -0.708 28.993 29.700 0.002 0.000 0.745 51 E HN 0.768 nan 8.360 nan 0.000 0.458 52 S N -1.059 114.641 115.700 0.001 0.000 2.593 52 S HA 0.235 4.705 4.470 0.000 0.000 0.217 52 S C 1.435 176.022 174.600 -0.021 0.000 0.966 52 S CA 0.541 58.742 58.200 0.001 0.000 0.914 52 S CB 0.260 63.474 63.200 0.023 0.000 0.776 52 S HN 0.285 nan 8.310 nan 0.000 0.523 53 G N 0.769 109.543 108.800 -0.043 0.000 2.147 53 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 53 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 53 G C -0.320 174.515 174.900 -0.109 0.000 1.005 53 G CA 0.221 45.269 45.100 -0.085 0.000 0.713 53 G HN 0.636 nan 8.290 nan 0.000 0.515 54 E N -1.050 119.087 120.200 -0.104 0.000 2.249 54 E HA 0.786 5.136 4.350 0.000 0.000 0.263 54 E C -0.457 175.957 176.600 -0.311 0.000 0.950 54 E CA -0.999 55.265 56.400 -0.226 0.000 0.827 54 E CB 2.338 31.920 29.700 -0.197 0.000 1.220 54 E HN 0.152 nan 8.360 nan 0.000 0.411 55 L N 2.092 123.011 121.223 -0.507 0.000 2.491 55 L HA 0.384 4.724 4.340 0.000 0.000 0.267 55 L C -1.531 175.039 176.870 -0.501 0.000 0.971 55 L CA -0.390 54.231 54.840 -0.366 0.000 0.857 55 L CB 0.957 42.878 42.059 -0.231 0.000 1.226 55 L HN 0.691 nan 8.230 nan 0.000 0.408 56 H N 1.962 120.990 119.070 -0.071 0.000 2.812 56 H HA 0.610 5.167 4.556 0.000 0.000 0.355 56 H C 0.697 175.979 175.328 -0.077 0.000 1.207 56 H CA -0.070 55.936 56.048 -0.071 0.000 1.217 56 H CB 1.684 31.411 29.762 -0.058 0.000 1.874 56 H HN 0.676 nan 8.280 nan 0.000 0.581 57 G N 0.347 109.184 108.800 0.062 0.000 2.305 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 57 G C 0.596 175.462 174.900 -0.058 0.000 1.036 57 G CA 0.726 45.821 45.100 -0.009 0.000 0.887 57 G HN 0.507 nan 8.290 nan 0.000 0.505 58 L N -1.444 119.730 121.223 -0.082 0.000 2.072 58 L HA 0.199 4.539 4.340 0.000 0.000 0.205 58 L C 1.842 178.626 176.870 -0.144 0.000 1.079 58 L CA 1.895 56.669 54.840 -0.110 0.000 0.752 58 L CB -0.003 41.995 42.059 -0.101 0.000 0.906 58 L HN 0.483 nan 8.230 nan 0.000 0.436 59 T N -2.717 111.757 114.554 -0.133 0.000 2.654 59 T HA 0.399 4.749 4.350 0.000 0.000 0.289 59 T C -0.848 173.813 174.700 -0.065 0.000 1.062 59 T CA -0.437 61.585 62.100 -0.130 0.000 1.041 59 T CB 1.967 70.820 68.868 -0.025 0.000 1.417 59 T HN -0.119 nan 8.240 nan 0.000 0.510 60 T N 0.834 115.392 114.554 0.008 0.000 2.916 60 T HA 0.400 4.750 4.350 0.000 0.000 0.292 60 T C 0.806 175.590 174.700 0.140 0.000 1.055 60 T CA -0.600 61.528 62.100 0.046 0.000 1.009 60 T CB 1.922 70.808 68.868 0.029 0.000 1.118 60 T HN 0.702 nan 8.240 nan 0.000 0.497 61 E N 0.386 120.663 120.200 0.130 0.000 2.106 61 E HA -0.149 4.201 4.350 0.000 0.000 0.192 61 E C 1.268 177.980 176.600 0.186 0.000 0.984 61 E CA 1.214 57.726 56.400 0.187 0.000 0.806 61 E CB 0.205 29.985 29.700 0.133 0.000 0.750 61 E HN 0.504 nan 8.360 nan 0.000 0.458 62 E N 0.596 120.875 120.200 0.132 0.000 2.077 62 E HA -0.214 4.137 4.350 0.000 0.000 0.193 62 E C 1.730 178.417 176.600 0.145 0.000 0.989 62 E CA 1.675 58.142 56.400 0.113 0.000 0.800 62 E CB -0.102 29.643 29.700 0.076 0.000 0.746 62 E HN 0.492 nan 8.360 nan 0.000 0.452 63 E N -0.654 119.653 120.200 0.177 0.000 2.442 63 E HA -0.063 4.287 4.350 0.000 0.000 0.195 63 E C 0.066 176.922 176.600 0.428 0.000 1.030 63 E CA -0.103 56.437 56.400 0.234 0.000 0.869 63 E CB -0.087 29.703 29.700 0.150 0.000 0.857 63 E HN 0.113 nan 8.360 nan 0.000 0.505 64 F N 3.923 124.006 119.950 0.221 0.000 2.567 64 F HA 0.200 4.727 4.527 0.000 0.000 0.352 64 F C 0.055 175.950 175.800 0.159 0.000 1.229 64 F CA -1.656 56.477 58.000 0.221 0.000 1.228 64 F CB 0.090 39.157 39.000 0.112 0.000 1.568 64 F HN -0.125 nan 8.300 nan 0.000 0.634 65 V N 1.216 121.168 119.914 0.064 0.000 3.262 65 V HA 0.458 4.578 4.120 0.000 0.000 0.313 65 V C 0.423 176.438 176.094 -0.131 0.000 1.070 65 V CA -1.138 61.146 62.300 -0.027 0.000 1.049 65 V CB 0.763 32.613 31.823 0.044 0.000 1.157 65 V HN 0.477 nan 8.190 nan 0.000 0.454 66 E N 0.609 120.755 120.200 -0.090 0.000 2.459 66 E HA 0.459 4.809 4.350 0.000 0.000 0.264 66 E C 0.335 176.884 176.600 -0.085 0.000 1.055 66 E CA 1.046 57.396 56.400 -0.084 0.000 0.957 66 E CB 0.483 30.157 29.700 -0.043 0.000 0.952 66 E HN 1.257 nan 8.360 nan 0.000 0.448 67 G N 0.944 109.685 108.800 -0.098 0.000 2.356 67 G HA2 0.150 4.111 3.960 0.000 0.000 0.300 67 G HA3 0.150 4.111 3.960 0.000 0.000 0.300 67 G C -1.372 173.354 174.900 -0.291 0.000 1.331 67 G CA -1.084 43.869 45.100 -0.246 0.000 0.905 67 G HN 0.385 nan 8.290 nan 0.000 0.587 68 I N 0.879 121.211 120.570 -0.397 0.000 2.321 68 I HA 0.456 4.626 4.170 0.000 0.000 0.291 68 I C -0.768 175.104 176.117 -0.408 0.000 0.998 68 I CA -0.573 60.564 61.300 -0.272 0.000 1.227 68 I CB 1.139 39.074 38.000 -0.108 0.000 1.368 68 I HN 0.399 nan 8.210 nan 0.000 0.466 69 Y N 4.987 125.037 120.300 -0.418 0.000 2.468 69 Y HA 0.486 5.036 4.550 0.000 0.000 0.342 69 Y C -0.010 175.649 175.900 -0.401 0.000 1.021 69 Y CA -0.820 57.027 58.100 -0.422 0.000 1.079 69 Y CB 1.933 39.952 38.460 -0.735 0.000 1.226 69 Y HN 0.387 nan 8.280 nan 0.000 0.460 70 K N 1.938 122.268 120.400 -0.117 0.000 2.463 70 K HA 0.691 5.011 4.320 0.000 0.000 0.255 70 K C -2.065 174.549 176.600 0.024 0.000 0.942 70 K CA -0.558 55.580 56.287 -0.248 0.000 0.814 70 K CB 1.247 33.187 32.500 -0.933 0.000 1.122 70 K HN 0.517 nan 8.250 nan 0.000 0.425 71 V N 3.811 123.782 119.914 0.094 0.000 2.398 71 V HA 0.315 4.435 4.120 0.000 0.000 0.286 71 V C -0.457 175.661 176.094 0.040 0.000 1.026 71 V CA -0.654 61.706 62.300 0.099 0.000 0.868 71 V CB 1.301 33.215 31.823 0.150 0.000 0.982 71 V HN 0.827 nan 8.190 nan 0.000 0.443 72 E N 5.014 125.235 120.200 0.035 0.000 2.165 72 E HA 0.584 4.935 4.350 0.000 0.000 0.266 72 E C -1.367 175.223 176.600 -0.017 0.000 0.889 72 E CA -0.627 55.760 56.400 -0.022 0.000 0.756 72 E CB 1.415 31.114 29.700 -0.000 0.000 1.131 72 E HN 0.673 nan 8.360 nan 0.000 0.411 73 I N 3.513 124.054 120.570 -0.048 0.000 2.339 73 I HA 0.151 4.321 4.170 0.000 0.000 0.290 73 I C -0.152 175.962 176.117 -0.006 0.000 0.994 73 I CA -0.832 60.439 61.300 -0.048 0.000 1.191 73 I CB 1.438 39.375 38.000 -0.104 0.000 1.343 73 I HN 0.491 nan 8.210 nan 0.000 0.458 74 D N 4.904 125.319 120.400 0.025 0.000 2.498 74 D HA 0.001 4.642 4.640 0.000 0.000 0.229 74 D C 1.435 177.772 176.300 0.062 0.000 1.188 74 D CA 0.027 54.068 54.000 0.070 0.000 1.028 74 D CB 0.594 41.442 40.800 0.080 0.000 1.087 74 D HN 0.696 nan 8.370 nan 0.000 0.510 75 T N 0.126 114.728 114.554 0.080 0.000 2.857 75 T HA -0.132 4.218 4.350 0.000 0.000 0.266 75 T C 1.831 176.672 174.700 0.236 0.000 1.048 75 T CA 0.625 62.798 62.100 0.122 0.000 1.139 75 T CB -0.046 68.919 68.868 0.162 0.000 0.874 75 T HN 0.256 nan 8.240 nan 0.000 0.455 76 K N 1.063 121.595 120.400 0.221 0.000 2.074 76 K HA -0.123 4.198 4.320 0.000 0.000 0.209 76 K C 2.567 179.266 176.600 0.165 0.000 1.048 76 K CA 1.671 58.088 56.287 0.216 0.000 0.926 76 K CB -0.354 32.221 32.500 0.126 0.000 0.713 76 K HN 0.364 nan 8.250 nan 0.000 0.444 77 S N -0.066 115.702 115.700 0.112 0.000 2.383 77 S HA -0.160 4.310 4.470 0.000 0.000 0.227 77 S C 1.552 176.170 174.600 0.029 0.000 1.026 77 S CA 1.123 59.363 58.200 0.067 0.000 0.981 77 S CB -0.439 62.797 63.200 0.060 0.000 0.818 77 S HN 0.412 nan 8.310 nan 0.000 0.472 78 Y N 0.956 121.191 120.300 -0.107 0.000 2.097 78 Y HA -0.205 4.346 4.550 0.000 0.000 0.282 78 Y C 1.805 177.521 175.900 -0.307 0.000 1.152 78 Y CA 1.361 59.296 58.100 -0.275 0.000 1.136 78 Y CB -0.598 37.584 38.460 -0.462 0.000 0.975 78 Y HN 0.291 nan 8.280 nan 0.000 0.498 79 W N 0.500 121.761 121.300 -0.065 0.000 2.436 79 W HA -0.053 4.607 4.660 0.000 0.000 0.284 79 W C 2.361 178.811 176.519 -0.116 0.000 1.225 79 W CA 1.013 58.285 57.345 -0.122 0.000 1.271 79 W CB -0.133 29.346 29.460 0.033 0.000 1.114 79 W HN -0.098 nan 8.180 nan 0.000 0.559 80 K N 0.199 120.669 120.400 0.116 0.000 2.148 80 K HA -0.089 4.231 4.320 0.000 0.000 0.204 80 K C 2.237 178.834 176.600 -0.005 0.000 1.050 80 K CA 1.258 57.583 56.287 0.063 0.000 0.942 80 K CB -0.390 32.143 32.500 0.056 0.000 0.724 80 K HN 0.095 nan 8.250 nan 0.000 0.446 81 A N 0.676 123.448 122.820 -0.081 0.000 1.933 81 A HA -0.115 4.205 4.320 0.000 0.000 0.218 81 A C 1.681 179.199 177.584 -0.110 0.000 1.175 81 A CA 1.206 53.179 52.037 -0.107 0.000 0.628 81 A CB -0.231 18.672 19.000 -0.162 0.000 0.814 81 A HN 0.110 nan 8.150 nan 0.000 0.444 82 L N -0.748 120.385 121.223 -0.150 0.000 2.599 82 L HA 0.206 4.546 4.340 0.000 0.000 0.230 82 L C 1.704 178.586 176.870 0.020 0.000 1.141 82 L CA 0.915 55.708 54.840 -0.078 0.000 0.877 82 L CB -1.106 40.899 42.059 -0.091 0.000 1.009 82 L HN 0.640 nan 8.230 nan 0.000 0.447 83 G N 0.134 108.951 108.800 0.028 0.000 2.176 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 83 G C 0.293 175.237 174.900 0.074 0.000 1.024 83 G CA 0.307 45.433 45.100 0.044 0.000 0.755 83 G HN 0.333 nan 8.290 nan 0.000 0.507 84 I N 0.653 121.297 120.570 0.123 0.000 2.433 84 I HA 0.436 4.606 4.170 0.000 0.000 0.292 84 I C 0.612 176.798 176.117 0.115 0.000 1.001 84 I CA -0.754 60.622 61.300 0.126 0.000 1.119 84 I CB 2.079 40.194 38.000 0.192 0.000 1.289 84 I HN 0.102 nan 8.210 nan 0.000 0.438 85 S N 8.107 123.845 115.700 0.064 0.000 2.422 85 S HA 0.363 4.833 4.470 0.000 0.000 0.283 85 S C -1.936 172.642 174.600 -0.037 0.000 1.163 85 S CA -1.136 57.090 58.200 0.043 0.000 1.054 85 S CB 0.133 63.367 63.200 0.055 0.000 0.967 85 S HN 0.390 nan 8.310 nan 0.000 0.499 86 P HA 0.292 nan 4.420 nan 0.000 0.284 86 P C 0.205 177.303 177.300 -0.336 0.000 1.292 86 P CA -0.601 62.367 63.100 -0.220 0.000 0.800 86 P CB 0.618 32.333 31.700 0.024 0.000 1.188 87 F N -0.557 118.987 119.950 -0.677 0.000 2.419 87 F HA 0.190 4.717 4.527 0.000 0.000 0.283 87 F C 0.889 176.425 175.800 -0.440 0.000 1.044 87 F CA 0.456 58.017 58.000 -0.733 0.000 1.376 87 F CB -0.513 37.817 39.000 -1.118 0.000 1.131 87 F HN 0.228 nan 8.300 nan 0.000 0.585 88 H N 0.704 119.713 119.070 -0.101 0.000 2.551 88 H HA 0.191 4.748 4.556 0.000 0.000 0.358 88 H C 1.094 176.323 175.328 -0.164 0.000 1.151 88 H CA -0.045 55.914 56.048 -0.149 0.000 1.374 88 H CB 0.620 30.437 29.762 0.091 0.000 1.473 88 H HN 0.064 nan 8.280 nan 0.000 0.574 89 E N 1.145 121.264 120.200 -0.136 0.000 2.112 89 E HA -0.045 4.305 4.350 0.000 0.000 0.190 89 E C 0.394 176.955 176.600 -0.066 0.000 0.979 89 E CA 1.039 57.344 56.400 -0.158 0.000 0.814 89 E CB 0.224 29.746 29.700 -0.297 0.000 0.762 89 E HN 0.794 nan 8.360 nan 0.000 0.460 90 H N -3.159 115.933 119.070 0.037 0.000 2.849 90 H HA 0.627 5.183 4.556 0.000 0.000 0.271 90 H C -1.443 173.794 175.328 -0.152 0.000 1.461 90 H CA -0.829 55.200 56.048 -0.031 0.000 1.146 90 H CB 0.855 30.599 29.762 -0.030 0.000 1.834 90 H HN -0.060 nan 8.280 nan 0.000 0.555 91 A N 1.111 123.915 122.820 -0.028 0.000 2.343 91 A HA 0.570 4.890 4.320 0.000 0.000 0.308 91 A C -1.043 176.496 177.584 -0.075 0.000 1.092 91 A CA -0.652 51.149 52.037 -0.393 0.000 0.751 91 A CB 1.547 19.912 19.000 -1.059 0.000 1.203 91 A HN 0.586 nan 8.150 nan 0.000 0.452 92 E N 0.423 120.654 120.200 0.053 0.000 2.244 92 E HA 0.641 4.991 4.350 0.000 0.000 0.266 92 E C -1.138 175.521 176.600 0.098 0.000 0.914 92 E CA -0.756 55.678 56.400 0.056 0.000 0.794 92 E CB 2.459 32.185 29.700 0.043 0.000 1.210 92 E HN 0.281 nan 8.360 nan 0.000 0.414 93 V N 2.216 122.186 119.914 0.094 0.000 2.447 93 V HA 0.313 4.433 4.120 0.000 0.000 0.292 93 V C -0.977 175.256 176.094 0.231 0.000 1.021 93 V CA -0.837 61.567 62.300 0.174 0.000 0.850 93 V CB 1.539 33.463 31.823 0.169 0.000 1.005 93 V HN 0.455 nan 8.190 nan 0.000 0.426 94 V N 6.816 126.857 119.914 0.213 0.000 2.370 94 V HA 0.712 4.832 4.120 0.000 0.000 0.283 94 V C -0.425 175.853 176.094 0.307 0.000 1.023 94 V CA -0.437 61.963 62.300 0.167 0.000 0.857 94 V CB 1.043 32.924 31.823 0.096 0.000 0.985 94 V HN 0.802 nan 8.190 nan 0.000 0.443 95 F N 1.443 121.464 119.950 0.118 0.000 2.668 95 F HA 0.760 5.287 4.527 0.000 0.000 0.309 95 F C -0.500 175.374 175.800 0.124 0.000 1.117 95 F CA -0.876 57.192 58.000 0.114 0.000 0.951 95 F CB 1.611 40.671 39.000 0.101 0.000 1.323 95 F HN 0.186 nan 8.300 nan 0.000 0.451 96 T N 2.285 116.961 114.554 0.202 0.000 2.749 96 T HA 0.703 5.053 4.350 0.000 0.000 0.287 96 T C -0.186 174.631 174.700 0.195 0.000 0.970 96 T CA -0.271 61.883 62.100 0.091 0.000 0.980 96 T CB 0.985 69.903 68.868 0.083 0.000 0.924 96 T HN 0.905 nan 8.240 nan 0.000 0.456 97 A N 4.700 127.563 122.820 0.072 0.000 2.301 97 A HA 0.642 4.962 4.320 0.000 0.000 0.298 97 A C 0.096 177.713 177.584 0.054 0.000 1.185 97 A CA -0.611 51.439 52.037 0.021 0.000 0.830 97 A CB 0.168 18.945 19.000 -0.372 0.000 1.112 97 A HN 0.914 nan 8.150 nan 0.000 0.508 98 N N 0.923 119.726 118.700 0.172 0.000 2.312 98 N HA 0.391 5.131 4.740 0.000 0.000 0.296 98 N C -0.487 175.100 175.510 0.128 0.000 1.193 98 N CA -0.729 52.392 53.050 0.117 0.000 0.773 98 N CB 1.844 40.399 38.487 0.114 0.000 1.435 98 N HN 0.584 nan 8.380 nan 0.000 0.484 99 D N -0.533 119.913 120.400 0.077 0.000 2.201 99 D HA -0.091 4.550 4.640 0.000 0.000 0.209 99 D C 1.853 178.191 176.300 0.065 0.000 0.961 99 D CA 1.023 55.066 54.000 0.072 0.000 0.861 99 D CB -0.045 40.784 40.800 0.047 0.000 0.997 99 D HN 0.507 nan 8.370 nan 0.000 0.486 100 S N 0.276 116.008 115.700 0.053 0.000 2.351 100 S HA -0.071 4.400 4.470 0.000 0.000 0.220 100 S C 1.623 176.247 174.600 0.039 0.000 1.035 100 S CA 0.975 59.200 58.200 0.041 0.000 1.031 100 S CB -1.301 61.921 63.200 0.036 0.000 0.928 100 S HN 0.201 nan 8.310 nan 0.000 0.433 101 G N 3.048 111.879 108.800 0.051 0.000 2.794 101 G HA2 0.391 4.351 3.960 0.000 0.000 0.249 101 G HA3 0.391 4.351 3.960 0.000 0.000 0.249 101 G C -2.482 172.420 174.900 0.002 0.000 1.236 101 G CA -0.930 44.190 45.100 0.033 0.000 0.880 101 G HN 0.350 nan 8.290 nan 0.000 0.586 102 P HA 0.065 nan 4.420 nan 0.000 0.270 102 P C 0.485 177.696 177.300 -0.149 0.000 1.216 102 P CA -0.070 62.971 63.100 -0.098 0.000 0.788 102 P CB 0.576 32.195 31.700 -0.135 0.000 0.883 103 R N 0.598 121.034 120.500 -0.107 0.000 2.056 103 R HA 0.108 4.448 4.340 0.000 0.000 0.220 103 R C 0.999 177.243 176.300 -0.093 0.000 1.187 103 R CA 0.899 56.976 56.100 -0.038 0.000 0.932 103 R CB -0.754 29.559 30.300 0.022 0.000 0.821 103 R HN 0.358 nan 8.270 nan 0.000 0.449 104 R N 1.062 121.512 120.500 -0.083 0.000 2.570 104 R HA 0.006 4.346 4.340 0.000 0.000 0.277 104 R C -0.994 175.190 176.300 -0.192 0.000 1.039 104 R CA 0.497 56.573 56.100 -0.040 0.000 1.065 104 R CB 0.180 30.466 30.300 -0.024 0.000 0.964 104 R HN 0.182 nan 8.270 nan 0.000 0.428 105 Y N 0.907 121.203 120.300 -0.007 0.000 2.350 105 Y HA 0.258 4.808 4.550 0.000 0.000 0.338 105 Y C 0.016 175.856 175.900 -0.100 0.000 0.961 105 Y CA -0.521 57.545 58.100 -0.056 0.000 1.100 105 Y CB 2.417 40.849 38.460 -0.047 0.000 1.179 105 Y HN 0.404 nan 8.280 nan 0.000 0.454 106 T N 5.315 119.880 114.554 0.019 0.000 2.815 106 T HA 0.490 4.840 4.350 0.000 0.000 0.289 106 T C -0.569 174.098 174.700 -0.055 0.000 1.000 106 T CA -0.533 61.551 62.100 -0.027 0.000 0.958 106 T CB 0.433 69.282 68.868 -0.031 0.000 0.944 106 T HN 0.242 nan 8.240 nan 0.000 0.442 107 I N 3.245 123.769 120.570 -0.076 0.000 2.321 107 I HA 0.621 4.792 4.170 0.000 0.000 0.291 107 I C 0.440 176.520 176.117 -0.062 0.000 0.998 107 I CA -1.046 60.201 61.300 -0.089 0.000 1.227 107 I CB 0.604 38.542 38.000 -0.104 0.000 1.368 107 I HN 0.662 nan 8.210 nan 0.000 0.466 108 A N 5.453 128.249 122.820 -0.041 0.000 2.340 108 A HA 0.944 5.264 4.320 0.000 0.000 0.331 108 A C -0.465 177.118 177.584 -0.003 0.000 1.140 108 A CA -0.535 51.484 52.037 -0.029 0.000 0.801 108 A CB 1.541 20.530 19.000 -0.020 0.000 1.234 108 A HN 0.828 nan 8.150 nan 0.000 0.469 109 A N 1.256 124.073 122.820 -0.006 0.000 2.398 109 A HA 0.659 4.979 4.320 0.000 0.000 0.301 109 A C -1.427 176.177 177.584 0.034 0.000 1.041 109 A CA -0.380 51.675 52.037 0.030 0.000 0.711 109 A CB 1.154 20.146 19.000 -0.013 0.000 1.240 109 A HN 1.517 nan 8.150 nan 0.000 0.420 110 L N 3.271 124.549 121.223 0.093 0.000 2.325 110 L HA 0.761 5.101 4.340 0.000 0.000 0.281 110 L C -1.241 175.739 176.870 0.183 0.000 1.004 110 L CA -0.299 54.603 54.840 0.104 0.000 0.823 110 L CB 1.079 43.195 42.059 0.095 0.000 1.236 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 3.935 125.291 121.223 0.222 0.000 2.346 111 L HA 0.772 5.112 4.340 0.000 0.000 0.274 111 L C -0.055 177.149 176.870 0.555 0.000 1.007 111 L CA -0.428 54.653 54.840 0.402 0.000 0.818 111 L CB 1.893 44.207 42.059 0.425 0.000 1.284 111 L HN 0.566 nan 8.230 nan 0.000 0.424 112 S N 1.038 116.991 115.700 0.422 0.000 2.632 112 S HA 0.462 4.932 4.470 0.000 0.000 0.289 112 S C -2.124 172.325 174.600 -0.252 0.000 1.115 112 S CA -0.954 57.307 58.200 0.103 0.000 0.889 112 S CB 2.433 65.683 63.200 0.084 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA -0.072 nan 4.420 nan 0.000 0.216 113 P C 0.088 177.208 177.300 -0.301 0.000 1.153 113 P CA 1.462 64.090 63.100 -0.786 0.000 0.858 113 P CB 0.056 31.446 31.700 -0.517 0.000 0.789 114 Y N -2.024 118.207 120.300 -0.114 0.000 2.636 114 Y HA 0.453 5.003 4.550 -0.000 0.000 0.260 114 Y C 0.716 176.669 175.900 0.089 0.000 1.177 114 Y CA -0.054 58.014 58.100 -0.055 0.000 1.209 114 Y CB 0.538 38.886 38.460 -0.187 0.000 1.166 114 Y HN -0.164 nan 8.280 nan 0.000 0.531 115 S N 0.058 115.953 115.700 0.325 0.000 2.547 115 S HA 0.631 5.101 4.470 0.000 0.000 0.270 115 S C -1.974 172.811 174.600 0.308 0.000 1.150 115 S CA -0.539 57.831 58.200 0.283 0.000 0.850 115 S CB 0.866 64.141 63.200 0.125 0.000 1.118 115 S HN 0.188 nan 8.310 nan 0.000 0.461 116 Y N -0.141 120.209 120.300 0.083 0.000 2.519 116 Y HA 0.831 5.381 4.550 0.000 0.000 0.336 116 Y C -0.988 174.925 175.900 0.022 0.000 1.089 116 Y CA -0.778 57.347 58.100 0.042 0.000 1.025 116 Y CB 1.035 39.486 38.460 -0.016 0.000 1.318 116 Y HN 0.459 nan 8.280 nan 0.000 0.452 117 S N 1.662 117.454 115.700 0.154 0.000 2.568 117 S HA 0.789 5.259 4.470 0.000 0.000 0.302 117 S C -1.030 173.664 174.600 0.156 0.000 1.082 117 S CA -0.768 57.470 58.200 0.064 0.000 1.009 117 S CB 1.919 65.145 63.200 0.043 0.000 1.069 117 S HN 0.829 nan 8.310 nan 0.000 0.500 118 T N 1.643 116.261 114.554 0.106 0.000 2.952 118 T HA 0.672 5.022 4.350 0.000 0.000 0.305 118 T C -1.338 173.392 174.700 0.050 0.000 1.064 118 T CA -0.316 61.848 62.100 0.107 0.000 1.008 118 T CB 1.217 70.187 68.868 0.171 0.000 1.078 118 T HN 0.573 nan 8.240 nan 0.000 0.459 119 T N 2.670 117.239 114.554 0.025 0.000 2.906 119 T HA 0.819 5.169 4.350 0.000 0.000 0.295 119 T C -0.894 173.792 174.700 -0.023 0.000 1.061 119 T CA -0.775 61.327 62.100 0.003 0.000 1.000 119 T CB 1.722 70.590 68.868 0.001 0.000 1.103 119 T HN 0.874 nan 8.240 nan 0.000 0.486 120 A N 1.650 124.451 122.820 -0.032 0.000 2.331 120 A HA 0.756 5.076 4.320 0.000 0.000 0.320 120 A C -0.749 176.808 177.584 -0.046 0.000 1.138 120 A CA -0.682 51.320 52.037 -0.058 0.000 0.790 120 A CB 0.882 19.835 19.000 -0.078 0.000 1.206 120 A HN 0.683 nan 8.150 nan 0.000 0.470 121 V N 3.094 122.976 119.914 -0.054 0.000 2.357 121 V HA 0.440 4.560 4.120 0.000 0.000 0.284 121 V C -0.421 175.615 176.094 -0.097 0.000 1.018 121 V CA -0.535 61.731 62.300 -0.058 0.000 0.841 121 V CB 1.239 33.035 31.823 -0.045 0.000 0.991 121 V HN 0.600 nan 8.190 nan 0.000 0.437 122 V N 4.940 124.779 119.914 -0.126 0.000 2.350 122 V HA 0.710 4.830 4.120 0.000 0.000 0.285 122 V C 0.355 176.346 176.094 -0.171 0.000 1.014 122 V CA -0.104 62.057 62.300 -0.232 0.000 0.831 122 V CB 1.610 33.271 31.823 -0.270 0.000 1.000 122 V HN 1.062 nan 8.190 nan 0.000 0.433 123 T N 0.563 115.015 114.554 -0.171 0.000 2.831 123 T HA 0.393 4.743 4.350 0.000 0.000 0.287 123 T C 0.475 175.116 174.700 -0.098 0.000 1.070 123 T CA -0.423 61.613 62.100 -0.107 0.000 1.010 123 T CB 2.120 70.946 68.868 -0.071 0.000 1.264 123 T HN 0.326 nan 8.240 nan 0.000 0.532 124 N N 0.418 119.082 118.700 -0.060 0.000 2.387 124 N HA 0.258 4.998 4.740 0.000 0.000 0.176 124 N C -1.378 174.116 175.510 -0.027 0.000 1.022 124 N CA -0.482 52.543 53.050 -0.041 0.000 0.883 124 N CB -0.172 38.299 38.487 -0.028 0.000 1.019 124 N HN 0.586 nan 8.380 nan 0.000 0.435 125 P HA -0.009 nan 4.420 nan 0.000 0.296 125 P C -0.316 176.975 177.300 -0.015 0.000 1.295 125 P CA 0.155 63.245 63.100 -0.017 0.000 0.754 125 P CB 0.400 32.090 31.700 -0.017 0.000 1.311 126 K N -1.161 119.233 120.400 -0.011 0.000 2.360 126 K HA -0.044 4.276 4.320 0.000 0.000 0.201 126 K C 0.759 177.355 176.600 -0.006 0.000 1.046 126 K CA 1.045 57.327 56.287 -0.007 0.000 0.945 126 K CB 0.179 32.673 32.500 -0.010 0.000 0.750 126 K HN 0.502 nan 8.250 nan 0.000 0.464 127 E N 0.000 120.192 120.200 -0.013 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 127 E CB 0.000 29.700 29.700 0.001 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440