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 2zhf_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 4.877 124.824 119.914 0.054 0.000 2.513 17 V HA 0.699 4.785 4.120 -0.055 0.000 0.299 17 V C 0.532 176.657 176.094 0.053 0.000 1.035 17 V CA 0.054 62.383 62.300 0.048 0.000 0.889 17 V CB 1.811 33.661 31.823 0.045 0.000 0.988 17 V HN 0.850 nan 8.190 nan 0.000 0.440 18 E N 2.476 122.702 120.200 0.044 0.000 2.553 18 E HA -0.152 4.165 4.350 -0.055 0.000 0.264 18 E C 0.359 176.989 176.600 0.050 0.000 1.068 18 E CA 1.078 57.505 56.400 0.044 0.000 0.774 18 E CB -1.446 28.284 29.700 0.050 0.000 1.349 18 E HN 1.284 nan 8.360 nan 0.000 0.404 19 G N -0.715 108.109 108.800 0.040 0.000 2.642 19 G HA2 0.667 4.594 3.960 -0.055 0.000 0.291 19 G HA3 0.667 4.594 3.960 -0.055 0.000 0.291 19 G C -0.242 174.671 174.900 0.021 0.000 1.345 19 G CA -0.000 45.120 45.100 0.033 0.000 1.043 19 G HN 0.078 nan 8.290 nan 0.000 0.528 20 S N -0.896 114.811 115.700 0.011 0.000 2.667 20 S HA 0.467 4.904 4.470 -0.055 0.000 0.292 20 S C -1.294 173.305 174.600 -0.002 0.000 1.126 20 S CA -0.618 57.588 58.200 0.009 0.000 0.881 20 S CB 1.705 64.913 63.200 0.014 0.000 1.132 20 S HN 0.529 nan 8.310 nan 0.000 0.492 21 D N 2.046 122.451 120.400 0.008 0.000 2.443 21 D HA 0.395 5.002 4.640 -0.055 0.000 0.239 21 D C 0.287 176.604 176.300 0.028 0.000 1.136 21 D CA 0.142 54.149 54.000 0.012 0.000 0.879 21 D CB 0.482 41.309 40.800 0.045 0.000 1.195 21 D HN 0.622 nan 8.370 nan 0.000 0.443 22 A N 2.539 125.380 122.820 0.035 0.000 2.483 22 A HA 0.088 4.375 4.320 -0.055 0.000 0.238 22 A C 0.544 178.198 177.584 0.116 0.000 1.070 22 A CA -0.113 51.954 52.037 0.050 0.000 0.770 22 A CB 0.131 19.152 19.000 0.035 0.000 1.008 22 A HN 0.537 nan 8.150 nan 0.000 0.497 23 E N 0.652 120.853 120.200 0.001 0.000 2.374 23 E HA 0.242 4.559 4.350 -0.055 0.000 0.260 23 E C -0.190 176.326 176.600 -0.139 0.000 1.101 23 E CA -0.650 55.717 56.400 -0.054 0.000 0.907 23 E CB 0.558 30.218 29.700 -0.066 0.000 1.014 23 E HN 0.480 nan 8.360 nan 0.000 0.427 24 I N 1.997 122.432 120.570 -0.225 0.000 2.668 24 I HA -0.027 4.110 4.170 -0.055 0.000 0.285 24 I C 1.517 177.550 176.117 -0.139 0.000 1.168 24 I CA 1.032 62.181 61.300 -0.252 0.000 1.424 24 I CB -0.546 37.343 38.000 -0.186 0.000 1.377 24 I HN 0.925 nan 8.210 nan 0.000 0.560 25 G N 5.467 114.204 108.800 -0.105 0.000 2.162 25 G HA2 -0.356 3.571 3.960 -0.055 0.000 0.260 25 G HA3 -0.356 3.571 3.960 -0.055 0.000 0.260 25 G C 0.970 175.689 174.900 -0.301 0.000 0.976 25 G CA 0.624 45.617 45.100 -0.179 0.000 0.655 25 G HN 0.626 nan 8.290 nan 0.000 0.533 26 M N 0.062 119.490 119.600 -0.286 0.000 2.319 26 M HA 0.267 4.713 4.480 -0.055 0.000 0.265 26 M C 1.347 177.292 176.300 -0.593 0.000 1.068 26 M CA 1.923 57.012 55.300 -0.351 0.000 1.118 26 M CB 0.275 32.738 32.600 -0.228 0.000 1.395 26 M HN 0.330 nan 8.290 nan 0.000 0.435 27 S N 0.527 115.842 115.700 -0.643 0.000 2.235 27 S HA 0.339 4.776 4.470 -0.055 0.000 0.152 27 S C -2.033 171.946 174.600 -1.035 0.000 1.649 27 S CA -1.225 56.379 58.200 -0.994 0.000 1.277 27 S CB 0.570 63.447 63.200 -0.537 0.000 1.299 27 S HN 0.233 nan 8.310 nan 0.000 0.388 28 P HA 0.031 nan 4.420 nan 0.000 0.230 28 P C 0.763 177.851 177.300 -0.354 0.000 1.158 28 P CA 0.402 63.151 63.100 -0.585 0.000 0.769 28 P CB -0.309 31.105 31.700 -0.477 0.000 0.807 29 W N -0.653 120.625 121.300 -0.036 0.000 3.139 29 W HA 0.358 4.990 4.660 -0.047 0.000 0.260 29 W C 0.679 177.217 176.519 0.032 0.000 1.312 29 W CA -0.601 56.738 57.345 -0.010 0.000 1.606 29 W CB -1.515 27.933 29.460 -0.021 0.000 1.118 29 W HN -0.134 nan 8.180 nan 0.000 0.675 30 Q N 2.067 121.878 119.800 0.020 0.000 2.311 30 Q HA 0.302 4.609 4.340 -0.055 0.000 0.272 30 Q C -0.757 175.380 176.000 0.229 0.000 1.012 30 Q CA 0.234 56.104 55.803 0.111 0.000 0.891 30 Q CB 0.927 29.617 28.738 -0.079 0.000 1.201 30 Q HN 0.103 nan 8.270 nan 0.000 0.391 31 V N 5.550 125.637 119.914 0.289 0.000 2.680 31 V HA 0.441 4.528 4.120 -0.055 0.000 0.309 31 V C -0.399 175.943 176.094 0.413 0.000 1.052 31 V CA -0.879 61.606 62.300 0.307 0.000 0.908 31 V CB 1.915 33.879 31.823 0.235 0.000 1.001 31 V HN 0.935 nan 8.190 nan 0.000 0.431 32 M N 4.619 124.407 119.600 0.313 0.000 2.205 32 M HA 0.552 4.998 4.480 -0.055 0.000 0.344 32 M C -1.538 174.864 176.300 0.170 0.000 1.085 32 M CA -0.813 54.619 55.300 0.221 0.000 1.001 32 M CB 1.264 33.757 32.600 -0.180 0.000 1.626 32 M HN 0.564 nan 8.290 nan 0.000 0.442 33 L N 6.182 127.517 121.223 0.187 0.000 2.281 33 L HA 0.431 4.738 4.340 -0.055 0.000 0.285 33 L C -1.741 175.244 176.870 0.192 0.000 1.074 33 L CA 0.486 55.421 54.840 0.159 0.000 0.817 33 L CB 0.572 42.700 42.059 0.114 0.000 1.168 33 L HN 0.680 nan 8.230 nan 0.000 0.434 34 F N 5.214 125.162 119.950 -0.003 0.000 2.507 34 F HA 0.503 5.007 4.527 -0.037 0.000 0.328 34 F C 0.464 176.253 175.800 -0.019 0.000 1.136 34 F CA -0.736 57.250 58.000 -0.025 0.000 0.930 34 F CB 0.926 39.901 39.000 -0.041 0.000 1.166 34 F HN 0.560 nan 8.300 nan 0.000 0.436 35 R N 2.127 122.279 120.500 -0.579 0.000 2.811 35 R HA 0.242 4.548 4.340 -0.055 0.000 0.237 35 R C -0.110 175.849 176.300 -0.569 0.000 1.231 35 R CA -0.345 55.495 56.100 -0.433 0.000 1.070 35 R CB 0.688 30.792 30.300 -0.327 0.000 1.126 35 R HN 0.616 nan 8.270 nan 0.000 0.540 36 S N 1.768 117.387 115.700 -0.136 0.000 2.571 36 S HA 0.089 4.526 4.470 -0.055 0.000 0.297 36 S C -1.934 172.604 174.600 -0.103 0.000 1.234 36 S CA -1.315 56.825 58.200 -0.100 0.000 1.120 36 S CB 0.077 63.241 63.200 -0.060 0.000 0.923 36 S HN 0.311 nan 8.310 nan 0.000 0.504 37 P HA 0.111 nan 4.420 nan 0.000 0.276 37 P C -0.772 176.413 177.300 -0.192 0.000 1.235 37 P CA -0.389 62.647 63.100 -0.107 0.000 0.772 37 P CB 0.422 32.075 31.700 -0.078 0.000 0.871 38 Q N 2.615 122.303 119.800 -0.186 0.000 2.275 38 Q HA 0.005 4.312 4.340 -0.055 0.000 0.293 38 Q C 0.407 176.182 176.000 -0.376 0.000 1.129 38 Q CA 1.016 56.610 55.803 -0.348 0.000 0.971 38 Q CB -0.028 28.736 28.738 0.043 0.000 1.098 38 Q HN 0.571 nan 8.270 nan 0.000 0.386 39 E N 1.283 121.045 120.200 -0.730 0.000 2.407 39 E HA 0.373 4.690 4.350 -0.055 0.000 0.279 39 E C -1.374 175.033 176.600 -0.321 0.000 1.012 39 E CA -1.083 55.119 56.400 -0.330 0.000 0.800 39 E CB 0.762 30.354 29.700 -0.179 0.000 1.276 39 E HN 0.268 nan 8.360 nan 0.000 0.452 40 L N 2.000 123.219 121.223 -0.008 0.000 2.453 40 L HA 0.143 4.450 4.340 -0.055 0.000 0.272 40 L C -0.268 176.610 176.870 0.014 0.000 1.182 40 L CA 0.367 55.252 54.840 0.074 0.000 0.858 40 L CB 0.333 42.453 42.059 0.102 0.000 1.120 40 L HN 0.829 nan 8.230 nan 0.000 0.474 41 L N 3.547 124.792 121.223 0.037 0.000 2.445 41 L HA 0.247 4.554 4.340 -0.055 0.000 0.207 41 L C 0.353 177.263 176.870 0.067 0.000 1.053 41 L CA 0.144 54.998 54.840 0.023 0.000 0.841 41 L CB 0.433 42.489 42.059 -0.006 0.000 1.074 41 L HN 0.676 nan 8.230 nan 0.000 0.479 42 c N -2.164 116.502 118.600 0.110 0.000 3.211 42 c HA 0.532 5.069 4.570 -0.055 0.000 0.350 42 c C 0.196 174.406 174.090 0.200 0.000 1.413 42 c CA -0.937 55.467 56.329 0.125 0.000 1.203 42 c CB 0.868 43.409 42.510 0.051 0.000 1.506 42 c HN 0.415 nan 8.230 nan 0.000 0.448 43 G N 0.095 109.014 108.800 0.199 0.000 2.522 43 G HA2 0.889 4.816 3.960 -0.055 0.000 0.304 43 G HA3 0.889 4.816 3.960 -0.055 0.000 0.304 43 G C -0.603 174.413 174.900 0.195 0.000 1.210 43 G CA 0.464 45.708 45.100 0.239 0.000 0.960 43 G HN 1.862 nan 8.290 nan 0.000 0.497 44 A N -1.013 121.935 122.820 0.213 0.000 2.490 44 A HA 0.777 5.064 4.320 -0.055 0.000 0.292 44 A C -0.451 177.268 177.584 0.226 0.000 1.047 44 A CA 0.169 52.326 52.037 0.201 0.000 0.632 44 A CB 0.773 19.887 19.000 0.189 0.000 1.323 44 A HN 2.169 nan 8.150 nan 0.000 0.448 45 S N -0.568 115.267 115.700 0.225 0.000 2.549 45 S HA 0.708 5.145 4.470 -0.055 0.000 0.280 45 S C -1.198 173.545 174.600 0.238 0.000 1.109 45 S CA -0.592 57.758 58.200 0.249 0.000 0.905 45 S CB 1.479 64.813 63.200 0.224 0.000 1.081 45 S HN 1.864 nan 8.310 nan 0.000 0.477 46 L N 3.043 124.421 121.223 0.259 0.000 2.278 46 L HA 0.548 4.855 4.340 -0.055 0.000 0.287 46 L C 0.475 177.459 176.870 0.189 0.000 1.072 46 L CA -0.322 54.654 54.840 0.226 0.000 0.819 46 L CB 0.437 42.618 42.059 0.204 0.000 1.176 46 L HN 0.858 nan 8.230 nan 0.000 0.435 47 I N 0.985 121.674 120.570 0.197 0.000 4.139 47 I HA 0.418 4.554 4.170 -0.055 0.000 0.335 47 I C 0.365 176.582 176.117 0.166 0.000 1.327 47 I CA 0.206 61.593 61.300 0.144 0.000 1.112 47 I CB 0.068 38.149 38.000 0.135 0.000 1.058 47 I HN 0.568 nan 8.210 nan 0.000 0.396 48 S N 0.280 116.133 115.700 0.256 0.000 2.703 48 S HA 0.225 4.662 4.470 -0.055 0.000 0.273 48 S C -0.105 174.733 174.600 0.397 0.000 1.178 48 S CA -0.017 58.372 58.200 0.316 0.000 0.838 48 S CB 0.915 64.314 63.200 0.333 0.000 1.178 48 S HN 0.239 nan 8.310 nan 0.000 0.494 49 D N 0.185 120.822 120.400 0.394 0.000 2.348 49 D HA -0.038 4.569 4.640 -0.055 0.000 0.216 49 D C 1.043 177.427 176.300 0.140 0.000 0.970 49 D CA 0.559 54.721 54.000 0.269 0.000 0.889 49 D CB -0.263 40.474 40.800 -0.105 0.000 0.912 49 D HN 0.670 nan 8.370 nan 0.000 0.524 50 R N -1.467 119.103 120.500 0.116 0.000 2.616 50 R HA 0.296 4.603 4.340 -0.055 0.000 0.427 50 R C -0.957 175.188 176.300 -0.259 0.000 1.030 50 R CA -0.610 55.441 56.100 -0.083 0.000 1.133 50 R CB -0.457 29.718 30.300 -0.209 0.000 1.444 50 R HN -0.008 nan 8.270 nan 0.000 0.578 51 W N 0.909 122.279 121.300 0.115 0.000 2.656 51 W HA 0.522 5.149 4.660 -0.055 0.000 0.327 51 W C -0.571 176.022 176.519 0.123 0.000 1.041 51 W CA -0.793 56.619 57.345 0.110 0.000 1.229 51 W CB 2.127 31.637 29.460 0.083 0.000 1.397 51 W HN -0.292 nan 8.180 nan 0.000 0.479 52 V N 4.824 124.957 119.914 0.365 0.000 2.540 52 V HA 0.439 4.525 4.120 -0.055 0.000 0.302 52 V C -0.781 175.493 176.094 0.299 0.000 1.035 52 V CA -1.058 61.409 62.300 0.278 0.000 0.873 52 V CB 1.476 33.420 31.823 0.203 0.000 0.992 52 V HN 0.369 nan 8.190 nan 0.000 0.428 53 L N 4.351 125.728 121.223 0.258 0.000 2.309 53 L HA 0.892 5.199 4.340 -0.055 0.000 0.282 53 L C -0.015 176.983 176.870 0.212 0.000 1.036 53 L CA 0.944 55.933 54.840 0.248 0.000 0.806 53 L CB 1.897 44.091 42.059 0.226 0.000 1.220 53 L HN 0.862 nan 8.230 nan 0.000 0.429 54 T N 2.736 117.408 114.554 0.198 0.000 2.671 54 T HA 0.777 5.094 4.350 -0.055 0.000 0.300 54 T C -1.391 173.362 174.700 0.088 0.000 1.238 54 T CA -0.080 62.101 62.100 0.135 0.000 1.020 54 T CB 1.111 70.042 68.868 0.105 0.000 1.503 54 T HN 0.879 nan 8.240 nan 0.000 0.497 55 A N 0.816 123.637 122.820 0.001 0.000 2.363 55 A HA 0.695 4.982 4.320 -0.055 0.000 0.270 55 A C 1.558 179.032 177.584 -0.185 0.000 1.121 55 A CA 0.315 52.309 52.037 -0.073 0.000 0.800 55 A CB 0.141 19.056 19.000 -0.141 0.000 1.052 55 A HN 1.230 nan 8.150 nan 0.000 0.493 56 A N 1.658 124.317 122.820 -0.269 0.000 1.917 56 A HA -0.219 4.068 4.320 -0.055 0.000 0.219 56 A C 1.847 179.187 177.584 -0.406 0.000 1.182 56 A CA 1.978 53.708 52.037 -0.512 0.000 0.633 56 A CB -1.090 17.162 19.000 -1.248 0.000 0.819 56 A HN 1.130 nan 8.150 nan 0.000 0.448 57 H N -1.785 117.139 119.070 -0.243 0.000 2.521 57 H HA -0.080 4.443 4.556 -0.055 0.000 0.286 57 H C 1.859 177.206 175.328 0.031 0.000 1.034 57 H CA 1.371 57.444 56.048 0.042 0.000 1.278 57 H CB -0.821 29.041 29.762 0.167 0.000 1.386 57 H HN 0.425 nan 8.280 nan 0.000 0.567 58 c N 1.136 119.498 118.600 -0.396 0.000 2.432 58 c HA 0.173 4.710 4.570 -0.055 0.000 0.280 58 c C 1.537 175.577 174.090 -0.083 0.000 1.353 58 c CA -0.025 56.157 56.329 -0.245 0.000 1.766 58 c CB -0.740 41.634 42.510 -0.228 0.000 1.924 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N -0.699 120.483 121.223 -0.069 0.000 2.331 59 L HA 0.404 4.711 4.340 -0.055 0.000 0.268 59 L C 0.417 177.277 176.870 -0.016 0.000 1.015 59 L CA -0.105 54.715 54.840 -0.032 0.000 0.807 59 L CB 0.986 43.031 42.059 -0.023 0.000 1.293 59 L HN -0.105 nan 8.230 nan 0.000 0.451 60 T N -1.153 113.378 114.554 -0.037 0.000 2.922 60 T HA 0.145 4.462 4.350 -0.055 0.000 0.285 60 T C 0.869 175.546 174.700 -0.039 0.000 1.005 60 T CA -0.327 61.748 62.100 -0.040 0.000 1.061 60 T CB 1.154 69.998 68.868 -0.039 0.000 1.007 60 T HN 0.649 nan 8.240 nan 0.000 0.502 61 E N 2.118 122.289 120.200 -0.048 0.000 2.095 61 E HA -0.223 4.094 4.350 -0.055 0.000 0.212 61 E C 1.860 178.441 176.600 -0.033 0.000 1.044 61 E CA 2.288 58.660 56.400 -0.046 0.000 0.857 61 E CB -0.139 29.522 29.700 -0.064 0.000 0.764 61 E HN 0.632 nan 8.360 nan 0.000 0.462 62 N N 0.860 119.540 118.700 -0.034 0.000 2.585 62 N HA -0.119 4.588 4.740 -0.055 0.000 0.188 62 N C 0.307 175.802 175.510 -0.025 0.000 1.102 62 N CA 0.861 53.895 53.050 -0.027 0.000 0.920 62 N CB -0.008 38.463 38.487 -0.028 0.000 0.963 62 N HN 0.230 nan 8.380 nan 0.000 0.447 63 D N 0.559 120.941 120.400 -0.029 0.000 2.348 63 D HA 0.142 4.749 4.640 -0.055 0.000 0.211 63 D C 0.643 176.924 176.300 -0.030 0.000 0.998 63 D CA 0.348 54.327 54.000 -0.034 0.000 0.873 63 D CB 0.649 41.424 40.800 -0.041 0.000 0.925 63 D HN 0.242 nan 8.370 nan 0.000 0.524 64 L N 0.357 121.572 121.223 -0.012 0.000 2.333 64 L HA 0.523 4.830 4.340 -0.055 0.000 0.269 64 L C -0.399 176.497 176.870 0.043 0.000 1.010 64 L CA -0.834 54.012 54.840 0.010 0.000 0.818 64 L CB 2.316 44.382 42.059 0.011 0.000 1.306 64 L HN -0.318 nan 8.230 nan 0.000 0.430 65 L N 1.623 122.903 121.223 0.095 0.000 2.381 65 L HA 0.553 4.860 4.340 -0.055 0.000 0.268 65 L C -0.827 176.119 176.870 0.125 0.000 0.997 65 L CA -0.887 54.023 54.840 0.117 0.000 0.818 65 L CB 2.712 44.878 42.059 0.178 0.000 1.310 65 L HN 0.220 nan 8.230 nan 0.000 0.416 66 V N 3.322 123.289 119.914 0.088 0.000 2.333 66 V HA 0.367 4.454 4.120 -0.055 0.000 0.274 66 V C -0.046 176.089 176.094 0.068 0.000 1.028 66 V CA -0.424 61.930 62.300 0.090 0.000 0.851 66 V CB 1.241 33.114 31.823 0.082 0.000 1.000 66 V HN 0.639 nan 8.190 nan 0.000 0.456 67 R N 6.201 126.731 120.500 0.050 0.000 2.215 67 R HA 0.642 4.949 4.340 -0.055 0.000 0.336 67 R C -0.899 175.428 176.300 0.044 0.000 0.996 67 R CA -0.303 55.794 56.100 -0.006 0.000 0.847 67 R CB 1.247 31.464 30.300 -0.138 0.000 1.127 67 R HN 0.585 nan 8.270 nan 0.000 0.465 68 I N 0.276 120.884 120.570 0.063 0.000 2.648 68 I HA 0.427 4.564 4.170 -0.055 0.000 0.304 68 I C 1.068 177.237 176.117 0.086 0.000 1.009 68 I CA -0.716 60.648 61.300 0.106 0.000 1.114 68 I CB 2.045 40.121 38.000 0.126 0.000 1.293 68 I HN 0.822 nan 8.210 nan 0.000 0.449 69 G N 2.729 111.597 108.800 0.114 0.000 2.147 69 G HA2 -0.224 3.703 3.960 -0.055 0.000 0.244 69 G HA3 -0.224 3.703 3.960 -0.055 0.000 0.244 69 G C 0.042 174.991 174.900 0.081 0.000 1.005 69 G CA -0.218 44.946 45.100 0.107 0.000 0.713 69 G HN 0.604 nan 8.290 nan 0.000 0.515 70 K N -1.429 119.065 120.400 0.155 0.000 2.098 70 K HA 0.583 4.870 4.320 -0.055 0.000 0.257 70 K C 0.794 177.613 176.600 0.366 0.000 0.999 70 K CA -0.433 55.943 56.287 0.150 0.000 0.924 70 K CB 1.178 33.673 32.500 -0.007 0.000 1.028 70 K HN 0.306 nan 8.250 nan 0.000 0.466 71 H N -0.483 118.686 119.070 0.165 0.000 2.179 71 H HA 0.146 4.657 4.556 -0.074 0.000 0.246 71 H C 0.118 175.638 175.328 0.320 0.000 0.904 71 H CA 0.290 56.470 56.048 0.220 0.000 1.113 71 H CB 0.355 30.151 29.762 0.055 0.000 1.396 71 H HN 0.449 nan 8.280 nan 0.000 0.484 72 S N 0.773 116.527 115.700 0.090 0.000 2.549 72 S HA 0.080 4.516 4.470 -0.055 0.000 0.283 72 S C 1.474 175.978 174.600 -0.159 0.000 1.320 72 S CA -0.103 58.082 58.200 -0.025 0.000 1.058 72 S CB 0.682 63.855 63.200 -0.044 0.000 0.882 72 S HN 0.550 nan 8.310 nan 0.000 0.498 73 R N 2.077 122.469 120.500 -0.179 0.000 2.055 73 R HA -0.062 4.245 4.340 -0.055 0.000 0.228 73 R C 2.085 178.194 176.300 -0.318 0.000 1.143 73 R CA 2.103 57.933 56.100 -0.449 0.000 0.945 73 R CB -0.863 29.358 30.300 -0.131 0.000 0.841 73 R HN 0.817 nan 8.270 nan 0.000 0.429 74 T N -2.120 112.345 114.554 -0.148 0.000 3.054 74 T HA 0.233 4.549 4.350 -0.055 0.000 0.259 74 T C 1.121 175.765 174.700 -0.092 0.000 1.092 74 T CA 0.338 62.383 62.100 -0.092 0.000 1.121 74 T CB -0.302 68.548 68.868 -0.030 0.000 0.912 74 T HN 0.319 nan 8.240 nan 0.000 0.489 75 R N 0.404 120.845 120.500 -0.099 0.000 2.539 75 R HA 0.551 4.858 4.340 -0.055 0.000 0.275 75 R C 0.002 176.258 176.300 -0.075 0.000 1.077 75 R CA -0.601 55.459 56.100 -0.067 0.000 1.097 75 R CB -0.568 29.692 30.300 -0.065 0.000 1.018 75 R HN 0.536 nan 8.270 nan 0.000 0.483 76 Y N 0.986 121.205 120.300 -0.135 0.000 2.561 76 Y HA 0.600 5.124 4.550 -0.043 0.000 0.422 76 Y C 0.583 176.413 175.900 -0.117 0.000 1.402 76 Y CA -0.481 57.531 58.100 -0.146 0.000 1.876 76 Y CB 0.802 39.190 38.460 -0.121 0.000 1.768 76 Y HN 0.781 nan 8.280 nan 0.000 0.631 77 R N 1.055 121.156 120.500 -0.665 0.000 2.647 77 R HA 0.194 4.501 4.340 -0.055 0.000 0.260 77 R C -1.035 175.119 176.300 -0.243 0.000 1.154 77 R CA -0.180 55.678 56.100 -0.404 0.000 1.029 77 R CB 0.398 30.622 30.300 -0.126 0.000 1.262 77 R HN 0.839 nan 8.270 nan 0.000 0.437 78 N N 1.904 120.504 118.700 -0.167 0.000 2.909 78 N HA -0.211 4.496 4.740 -0.055 0.000 0.242 78 N C 0.030 175.464 175.510 -0.125 0.000 0.975 78 N CA 2.057 55.047 53.050 -0.099 0.000 0.921 78 N CB -1.063 37.382 38.487 -0.070 0.000 1.112 78 N HN 0.635 nan 8.380 nan 0.000 0.581 79 I N -0.274 120.167 120.570 -0.215 0.000 3.669 79 I HA 0.034 4.171 4.170 -0.055 0.000 0.255 79 I C 0.843 176.859 176.117 -0.168 0.000 1.144 79 I CA -0.260 60.882 61.300 -0.263 0.000 1.447 79 I CB -0.002 37.708 38.000 -0.484 0.000 1.622 79 I HN 0.114 nan 8.210 nan 0.000 0.435 80 E N 3.217 123.282 120.200 -0.224 0.000 2.404 80 E HA 0.156 4.473 4.350 -0.055 0.000 0.261 80 E C -0.803 175.757 176.600 -0.065 0.000 1.074 80 E CA -0.174 56.144 56.400 -0.135 0.000 0.917 80 E CB 0.665 30.248 29.700 -0.195 0.000 0.965 80 E HN -0.080 nan 8.360 nan 0.000 0.433 81 K N 2.288 122.690 120.400 0.005 0.000 2.259 81 K HA 0.522 4.809 4.320 -0.055 0.000 0.252 81 K C -0.692 175.935 176.600 0.044 0.000 0.936 81 K CA -0.833 55.478 56.287 0.041 0.000 0.810 81 K CB 1.604 34.144 32.500 0.066 0.000 1.143 81 K HN 0.560 nan 8.250 nan 0.000 0.427 82 I N 1.558 122.161 120.570 0.054 0.000 2.436 82 I HA 0.338 4.475 4.170 -0.055 0.000 0.289 82 I C -0.382 175.758 176.117 0.038 0.000 1.010 82 I CA -0.539 60.786 61.300 0.041 0.000 1.098 82 I CB 2.023 40.048 38.000 0.040 0.000 1.266 82 I HN 0.360 nan 8.210 nan 0.000 0.434 83 S N 6.413 122.136 115.700 0.039 0.000 2.568 83 S HA 0.661 5.098 4.470 -0.055 0.000 0.293 83 S C -0.419 174.196 174.600 0.025 0.000 1.089 83 S CA -0.890 57.327 58.200 0.028 0.000 0.945 83 S CB 2.283 65.499 63.200 0.028 0.000 1.077 83 S HN 0.451 nan 8.310 nan 0.000 0.485 84 M N 1.869 121.473 119.600 0.007 0.000 2.409 84 M HA 0.417 4.864 4.480 -0.055 0.000 0.329 84 M C -1.217 175.071 176.300 -0.019 0.000 1.180 84 M CA -0.798 54.501 55.300 -0.001 0.000 1.053 84 M CB 0.512 33.106 32.600 -0.009 0.000 1.586 84 M HN 0.343 nan 8.290 nan 0.000 0.461 85 L N 1.614 122.824 121.223 -0.023 0.000 2.305 85 L HA 0.139 4.446 4.340 -0.055 0.000 0.281 85 L C 1.223 178.052 176.870 -0.068 0.000 1.085 85 L CA 0.494 55.305 54.840 -0.047 0.000 0.813 85 L CB 0.651 42.688 42.059 -0.038 0.000 1.157 85 L HN 0.762 nan 8.230 nan 0.000 0.436 86 E N 2.646 122.787 120.200 -0.098 0.000 2.190 86 E HA 0.071 4.388 4.350 -0.055 0.000 0.191 86 E C 0.019 176.538 176.600 -0.135 0.000 0.978 86 E CA 0.549 56.887 56.400 -0.103 0.000 0.839 86 E CB 0.543 30.177 29.700 -0.109 0.000 0.787 86 E HN 0.424 nan 8.360 nan 0.000 0.473 87 K N 0.492 120.787 120.400 -0.176 0.000 2.592 87 K HA 0.258 4.545 4.320 -0.055 0.000 0.259 87 K C -1.679 174.733 176.600 -0.313 0.000 0.937 87 K CA -0.463 55.647 56.287 -0.294 0.000 0.874 87 K CB 1.352 33.599 32.500 -0.423 0.000 1.339 87 K HN 0.039 nan 8.250 nan 0.000 0.425 88 I N 3.678 124.057 120.570 -0.318 0.000 2.365 88 I HA 0.290 4.427 4.170 -0.055 0.000 0.291 88 I C -0.920 175.016 176.117 -0.302 0.000 1.004 88 I CA -0.594 60.605 61.300 -0.168 0.000 1.311 88 I CB 0.647 38.601 38.000 -0.076 0.000 1.401 88 I HN 0.427 nan 8.210 nan 0.000 0.491 89 Y N 6.521 126.920 120.300 0.165 0.000 2.332 89 Y HA 0.469 4.985 4.550 -0.056 0.000 0.326 89 Y C -0.222 175.908 175.900 0.383 0.000 0.978 89 Y CA -0.861 57.384 58.100 0.241 0.000 1.205 89 Y CB 1.169 39.778 38.460 0.248 0.000 1.131 89 Y HN 0.221 nan 8.280 nan 0.000 0.462 90 I N 3.011 123.820 120.570 0.399 0.000 2.392 90 I HA 0.136 4.272 4.170 -0.055 0.000 0.295 90 I C 0.546 176.747 176.117 0.140 0.000 0.985 90 I CA -0.771 60.671 61.300 0.237 0.000 1.221 90 I CB 1.060 39.152 38.000 0.154 0.000 1.366 90 I HN 0.667 nan 8.210 nan 0.000 0.467 91 H N 8.354 127.202 119.070 -0.370 0.000 3.192 91 H HA -0.004 4.519 4.556 -0.056 0.000 0.295 91 H C -1.437 173.778 175.328 -0.188 0.000 0.943 91 H CA -0.455 55.149 56.048 -0.740 0.000 1.416 91 H CB 1.077 30.346 29.762 -0.822 0.000 1.434 91 H HN 0.325 nan 8.280 nan 0.000 0.565 92 P HA -0.115 nan 4.420 nan 0.000 0.220 92 P C 0.562 177.925 177.300 0.105 0.000 1.148 92 P CA 1.225 64.333 63.100 0.013 0.000 0.803 92 P CB 0.212 31.905 31.700 -0.012 0.000 0.782 93 R N -1.318 119.307 120.500 0.208 0.000 2.480 93 R HA 0.101 4.408 4.340 -0.055 0.000 0.277 93 R C 0.307 176.696 176.300 0.149 0.000 1.008 93 R CA -0.668 55.533 56.100 0.168 0.000 1.090 93 R CB -0.637 29.754 30.300 0.152 0.000 1.234 93 R HN 0.154 nan 8.270 nan 0.000 0.549 94 Y N 2.232 122.581 120.300 0.082 0.000 2.729 94 Y HA -0.071 4.446 4.550 -0.054 0.000 0.331 94 Y C 0.072 175.964 175.900 -0.012 0.000 1.208 94 Y CA -0.617 57.491 58.100 0.014 0.000 1.521 94 Y CB 0.041 38.558 38.460 0.095 0.000 1.233 94 Y HN -0.082 nan 8.280 nan 0.000 0.539 95 N N 8.688 127.230 118.700 -0.263 0.000 3.083 95 N HA 0.012 4.719 4.740 -0.055 0.000 0.260 95 N C -0.228 174.941 175.510 -0.569 0.000 1.163 95 N CA -0.488 52.288 53.050 -0.456 0.000 1.060 95 N CB -0.284 38.035 38.487 -0.279 0.000 1.345 95 N HN 0.831 nan 8.380 nan 0.000 0.515 96 W N 3.339 124.136 121.300 -0.838 0.000 2.423 96 W HA 0.188 4.815 4.660 -0.055 0.000 0.447 96 W C 0.838 177.162 176.519 -0.326 0.000 0.711 96 W CA -0.626 56.340 57.345 -0.633 0.000 2.283 96 W CB -0.510 28.554 29.460 -0.660 0.000 0.914 96 W HN 0.440 nan 8.180 nan 0.000 0.641 97 E N 3.114 123.123 120.200 -0.318 0.000 2.160 97 E HA -0.354 3.963 4.350 -0.055 0.000 0.237 97 E C 1.127 177.554 176.600 -0.288 0.000 1.069 97 E CA 3.100 59.344 56.400 -0.260 0.000 0.950 97 E CB -0.198 29.355 29.700 -0.246 0.000 0.832 97 E HN 0.480 nan 8.360 nan 0.000 0.496 98 N N -0.934 117.585 118.700 -0.302 0.000 2.194 98 N HA 0.039 4.746 4.740 -0.055 0.000 0.231 98 N C 0.203 175.478 175.510 -0.391 0.000 1.247 98 N CA 0.013 52.817 53.050 -0.409 0.000 0.884 98 N CB 0.636 38.920 38.487 -0.338 0.000 1.146 98 N HN 0.214 nan 8.380 nan 0.000 0.516 99 L N 0.344 121.439 121.223 -0.214 0.000 4.291 99 L HA -0.195 4.112 4.340 -0.055 0.000 0.413 99 L C -0.513 176.418 176.870 0.103 0.000 1.162 99 L CA 0.233 55.084 54.840 0.019 0.000 0.961 99 L CB -2.320 39.730 42.059 -0.015 0.000 2.095 99 L HN 0.335 nan 8.230 nan 0.000 0.838 100 D N 1.618 122.017 120.400 -0.002 0.000 2.525 100 D HA 0.121 4.728 4.640 -0.055 0.000 0.235 100 D C 0.854 177.180 176.300 0.044 0.000 1.137 100 D CA 0.540 54.548 54.000 0.015 0.000 0.868 100 D CB 0.386 41.154 40.800 -0.055 0.000 1.180 100 D HN 0.279 nan 8.370 nan 0.000 0.465 101 R N 1.629 122.117 120.500 -0.020 0.000 3.264 101 R HA -0.225 4.082 4.340 -0.055 0.000 0.251 101 R C -0.655 175.618 176.300 -0.045 0.000 0.971 101 R CA 0.428 56.422 56.100 -0.176 0.000 0.658 101 R CB -1.912 28.059 30.300 -0.548 0.000 1.095 101 R HN 0.429 nan 8.270 nan 0.000 0.443 102 D N 1.430 121.878 120.400 0.081 0.000 2.551 102 D HA 0.362 4.969 4.640 -0.055 0.000 0.223 102 D C -0.145 176.145 176.300 -0.017 0.000 1.144 102 D CA 0.058 54.103 54.000 0.075 0.000 1.025 102 D CB 0.018 40.963 40.800 0.242 0.000 1.085 102 D HN 0.438 nan 8.370 nan 0.000 0.506 103 I N 1.010 121.506 120.570 -0.123 0.000 2.752 103 I HA 0.667 4.804 4.170 -0.055 0.000 0.295 103 I C -1.757 174.344 176.117 -0.026 0.000 1.219 103 I CA -0.568 60.721 61.300 -0.019 0.000 1.030 103 I CB 1.763 39.794 38.000 0.051 0.000 1.259 103 I HN 0.256 nan 8.210 nan 0.000 0.423 104 A N 6.794 129.716 122.820 0.169 0.000 2.606 104 A HA 0.830 5.117 4.320 -0.055 0.000 0.293 104 A C -2.074 175.794 177.584 0.473 0.000 1.082 104 A CA -0.546 51.692 52.037 0.335 0.000 0.685 104 A CB 1.649 20.743 19.000 0.156 0.000 1.284 104 A HN 0.613 nan 8.150 nan 0.000 0.408 105 L N 0.896 122.483 121.223 0.607 0.000 2.330 105 L HA 0.702 5.009 4.340 -0.055 0.000 0.271 105 L C -0.355 176.824 176.870 0.515 0.000 1.013 105 L CA -0.357 54.798 54.840 0.525 0.000 0.816 105 L CB 1.938 44.266 42.059 0.449 0.000 1.287 105 L HN 0.725 nan 8.230 nan 0.000 0.435 106 M N 2.767 122.632 119.600 0.442 0.000 2.197 106 M HA 0.385 4.832 4.480 -0.055 0.000 0.301 106 M C -0.774 175.568 176.300 0.071 0.000 0.987 106 M CA -0.484 54.958 55.300 0.236 0.000 0.921 106 M CB 2.140 34.824 32.600 0.141 0.000 1.569 106 M HN 0.370 nan 8.290 nan 0.000 0.431 107 K N 3.783 124.057 120.400 -0.210 0.000 2.201 107 K HA 0.591 4.878 4.320 -0.055 0.000 0.278 107 K C -1.159 175.214 176.600 -0.378 0.000 1.027 107 K CA -0.448 55.387 56.287 -0.754 0.000 0.909 107 K CB 0.989 32.961 32.500 -0.881 0.000 1.062 107 K HN 0.712 nan 8.250 nan 0.000 0.465 108 L N 4.585 125.593 121.223 -0.359 0.000 2.375 108 L HA 0.189 4.496 4.340 -0.055 0.000 0.271 108 L C 1.419 178.197 176.870 -0.153 0.000 1.107 108 L CA -0.349 54.385 54.840 -0.177 0.000 0.806 108 L CB 1.123 43.117 42.059 -0.108 0.000 1.146 108 L HN 0.792 nan 8.230 nan 0.000 0.447 109 K N 1.196 121.540 120.400 -0.093 0.000 2.103 109 K HA -0.100 4.187 4.320 -0.055 0.000 0.207 109 K C -0.137 176.427 176.600 -0.060 0.000 1.048 109 K CA 1.566 57.811 56.287 -0.070 0.000 0.930 109 K CB 0.215 32.688 32.500 -0.045 0.000 0.716 109 K HN 0.462 nan 8.250 nan 0.000 0.444 110 K N -0.003 120.366 120.400 -0.052 0.000 2.469 110 K HA 0.308 4.595 4.320 -0.055 0.000 0.254 110 K C -2.752 173.822 176.600 -0.042 0.000 0.939 110 K CA -2.243 54.019 56.287 -0.042 0.000 0.812 110 K CB 1.917 34.401 32.500 -0.026 0.000 1.301 110 K HN -0.182 nan 8.250 nan 0.000 0.433 111 P HA -0.024 nan 4.420 nan 0.000 0.269 111 P C -0.521 176.762 177.300 -0.029 0.000 1.209 111 P CA -0.384 62.689 63.100 -0.044 0.000 0.776 111 P CB 0.804 32.461 31.700 -0.072 0.000 0.876 112 V N 2.242 122.162 119.914 0.012 0.000 2.743 112 V HA 0.534 4.621 4.120 -0.055 0.000 0.301 112 V C -0.000 176.094 176.094 0.000 0.000 1.057 112 V CA -0.709 61.622 62.300 0.053 0.000 1.006 112 V CB 1.115 33.023 31.823 0.141 0.000 1.024 112 V HN 0.744 nan 8.190 nan 0.000 0.473 113 A N 6.062 128.904 122.820 0.037 0.000 2.354 113 A HA 0.607 4.894 4.320 -0.055 0.000 0.281 113 A C -0.359 177.346 177.584 0.202 0.000 1.174 113 A CA -0.373 51.671 52.037 0.011 0.000 0.828 113 A CB -0.225 18.791 19.000 0.028 0.000 1.099 113 A HN 0.641 nan 8.150 nan 0.000 0.516 114 F N 1.785 121.766 119.950 0.053 0.000 2.490 114 F HA 0.474 4.966 4.527 -0.058 0.000 0.336 114 F C 1.344 177.190 175.800 0.076 0.000 1.178 114 F CA 0.110 58.155 58.000 0.075 0.000 1.301 114 F CB 0.669 39.717 39.000 0.081 0.000 1.175 114 F HN 0.782 nan 8.300 nan 0.000 0.593 115 S N -0.452 115.415 115.700 0.278 0.000 2.724 115 S HA 0.309 4.746 4.470 -0.055 0.000 0.278 115 S C -0.025 174.553 174.600 -0.036 0.000 1.190 115 S CA -0.753 57.522 58.200 0.126 0.000 0.860 115 S CB 1.150 64.453 63.200 0.171 0.000 1.206 115 S HN 0.338 nan 8.310 nan 0.000 0.507 116 D N 0.018 120.251 120.400 -0.279 0.000 2.264 116 D HA 0.057 4.664 4.640 -0.055 0.000 0.208 116 D C 0.702 176.625 176.300 -0.628 0.000 0.966 116 D CA 1.456 55.116 54.000 -0.567 0.000 0.864 116 D CB -0.282 39.976 40.800 -0.904 0.000 0.933 116 D HN 0.606 nan 8.370 nan 0.000 0.499 117 Y N -0.608 119.666 120.300 -0.044 0.000 2.444 117 Y HA 0.363 4.898 4.550 -0.024 0.000 0.249 117 Y C 0.713 176.576 175.900 -0.063 0.000 1.134 117 Y CA -0.194 57.861 58.100 -0.076 0.000 1.261 117 Y CB 0.820 39.247 38.460 -0.055 0.000 1.143 117 Y HN -0.202 nan 8.280 nan 0.000 0.523 118 I N 0.410 121.031 120.570 0.086 0.000 2.497 118 I HA 0.354 4.490 4.170 -0.055 0.000 0.284 118 I C -1.358 174.765 176.117 0.011 0.000 1.060 118 I CA -0.512 60.841 61.300 0.088 0.000 1.071 118 I CB 1.653 39.767 38.000 0.190 0.000 1.216 118 I HN 0.046 nan 8.210 nan 0.000 0.442 119 H N 6.891 125.813 119.070 -0.247 0.000 3.140 119 H HA 0.346 4.868 4.556 -0.057 0.000 0.336 119 H C -2.939 172.292 175.328 -0.162 0.000 1.142 119 H CA -0.764 55.022 56.048 -0.437 0.000 1.308 119 H CB 3.067 32.688 29.762 -0.235 0.000 1.970 119 H HN 0.213 nan 8.280 nan 0.000 0.521 120 P HA 0.106 nan 4.420 nan 0.000 0.278 120 P C -0.510 176.855 177.300 0.109 0.000 1.238 120 P CA -0.289 62.752 63.100 -0.099 0.000 0.794 120 P CB 1.733 33.295 31.700 -0.229 0.000 0.955 121 V N 3.343 123.253 119.914 -0.005 0.000 2.785 121 V HA 0.188 4.275 4.120 -0.055 0.000 0.300 121 V C 0.085 176.003 176.094 -0.293 0.000 1.062 121 V CA -0.344 61.670 62.300 -0.476 0.000 1.029 121 V CB 0.982 32.206 31.823 -0.998 0.000 1.024 121 V HN 0.700 nan 8.190 nan 0.000 0.477 122 C N 5.566 124.630 119.300 -0.393 0.000 2.520 122 C HA 0.456 4.883 4.460 -0.055 0.000 0.376 122 C C 0.196 175.133 174.990 -0.088 0.000 1.268 122 C CA -0.852 57.987 59.018 -0.297 0.000 2.414 122 C CB -0.097 27.214 27.740 -0.716 0.000 2.521 122 C HN 0.707 nan 8.230 nan 0.000 0.618 123 L N 4.003 125.273 121.223 0.080 0.000 2.317 123 L HA 0.420 4.726 4.340 -0.055 0.000 0.281 123 L C -1.880 175.197 176.870 0.344 0.000 1.024 123 L CA -1.369 53.593 54.840 0.204 0.000 0.810 123 L CB 1.465 43.614 42.059 0.149 0.000 1.240 123 L HN 0.464 nan 8.230 nan 0.000 0.427 124 P HA 0.103 nan 4.420 nan 0.000 0.272 124 P C -1.444 175.949 177.300 0.156 0.000 1.230 124 P CA -0.398 62.796 63.100 0.157 0.000 0.788 124 P CB 0.779 32.493 31.700 0.024 0.000 0.949 125 D N -0.287 120.088 120.400 -0.043 0.000 2.387 125 D HA 0.327 4.934 4.640 -0.055 0.000 0.255 125 D C 1.537 177.539 176.300 -0.497 0.000 1.081 125 D CA -0.727 53.234 54.000 -0.065 0.000 0.994 125 D CB -0.017 40.761 40.800 -0.036 0.000 1.127 125 D HN 0.277 nan 8.370 nan 0.000 0.513 126 R N 0.535 120.697 120.500 -0.563 0.000 2.117 126 R HA -0.182 4.125 4.340 -0.055 0.000 0.243 126 R C 1.934 177.902 176.300 -0.554 0.000 1.143 126 R CA 2.317 57.872 56.100 -0.908 0.000 0.968 126 R CB -1.616 28.521 30.300 -0.271 0.000 0.863 126 R HN 0.705 nan 8.270 nan 0.000 0.444 127 E N 0.082 120.081 120.200 -0.335 0.000 2.072 127 E HA 0.018 4.334 4.350 -0.055 0.000 0.190 127 E C 0.723 177.154 176.600 -0.283 0.000 0.982 127 E CA 1.085 57.337 56.400 -0.246 0.000 0.803 127 E CB -0.188 29.414 29.700 -0.164 0.000 0.755 127 E HN 0.470 nan 8.360 nan 0.000 0.453 128 T N 1.663 116.005 114.554 -0.353 0.000 2.793 128 T HA 0.125 4.442 4.350 -0.055 0.000 0.289 128 T C 0.777 175.253 174.700 -0.374 0.000 0.956 128 T CA 0.512 62.363 62.100 -0.415 0.000 1.177 128 T CB 0.057 68.515 68.868 -0.685 0.000 0.897 128 T HN 0.230 nan 8.240 nan 0.000 0.533 129 L N 1.605 122.741 121.223 -0.145 0.000 2.804 129 L HA -0.140 4.167 4.340 -0.055 0.000 0.451 129 L C 0.498 177.260 176.870 -0.181 0.000 0.725 129 L CA 0.391 55.201 54.840 -0.050 0.000 2.793 129 L CB -1.095 40.935 42.059 -0.049 0.000 0.947 129 L HN 0.528 nan 8.230 nan 0.000 0.660 130 L N 2.718 123.769 121.223 -0.286 0.000 2.422 130 L HA 0.250 4.557 4.340 -0.055 0.000 0.256 130 L C 0.270 176.912 176.870 -0.381 0.000 1.202 130 L CA 0.506 55.122 54.840 -0.374 0.000 1.119 130 L CB 0.267 42.068 42.059 -0.430 0.000 1.383 130 L HN 0.166 nan 8.230 nan 0.000 0.411 131 Q N 1.813 121.328 119.800 -0.475 0.000 2.337 131 Q HA 0.525 4.831 4.340 -0.055 0.000 0.270 131 Q C -0.228 175.560 176.000 -0.352 0.000 1.043 131 Q CA -0.839 54.642 55.803 -0.537 0.000 0.794 131 Q CB 2.778 30.881 28.738 -1.058 0.000 1.281 131 Q HN 0.535 nan 8.270 nan 0.000 0.446 132 A N 1.100 123.787 122.820 -0.222 0.000 2.584 132 A HA 0.327 4.614 4.320 -0.055 0.000 0.239 132 A C 1.270 178.834 177.584 -0.033 0.000 1.043 132 A CA 1.440 53.407 52.037 -0.118 0.000 0.756 132 A CB -0.597 18.345 19.000 -0.097 0.000 0.963 132 A HN 1.101 nan 8.150 nan 0.000 0.511 133 G N 1.033 109.853 108.800 0.034 0.000 2.358 133 G HA2 -0.234 3.693 3.960 -0.055 0.000 0.224 133 G HA3 -0.234 3.693 3.960 -0.055 0.000 0.224 133 G C 0.160 175.197 174.900 0.228 0.000 1.073 133 G CA 0.295 45.469 45.100 0.124 0.000 0.635 133 G HN 0.857 nan 8.290 nan 0.000 0.509 134 Y N 2.389 122.659 120.300 -0.049 0.000 2.511 134 Y HA 0.511 5.027 4.550 -0.056 0.000 0.332 134 Y C 1.226 177.108 175.900 -0.030 0.000 1.177 134 Y CA -0.355 57.716 58.100 -0.049 0.000 1.422 134 Y CB 0.519 38.935 38.460 -0.073 0.000 1.271 134 Y HN 0.194 nan 8.280 nan 0.000 0.550 135 K N 1.701 122.138 120.400 0.061 0.000 2.118 135 K HA 0.617 4.904 4.320 -0.055 0.000 0.267 135 K C 0.416 176.991 176.600 -0.043 0.000 0.991 135 K CA -0.439 55.857 56.287 0.014 0.000 0.916 135 K CB 1.172 33.663 32.500 -0.016 0.000 1.041 135 K HN 0.856 nan 8.250 nan 0.000 0.455 136 G N 0.960 109.657 108.800 -0.173 0.000 2.735 136 G HA2 0.536 4.462 3.960 -0.055 0.000 0.301 136 G HA3 0.536 4.462 3.960 -0.055 0.000 0.301 136 G C -1.354 173.183 174.900 -0.604 0.000 1.279 136 G CA -0.637 44.043 45.100 -0.700 0.000 1.019 136 G HN 0.508 nan 8.290 nan 0.000 0.497 137 R N -0.444 119.679 120.500 -0.629 0.000 2.513 137 R HA 0.592 4.899 4.340 -0.055 0.000 0.301 137 R C -1.659 174.502 176.300 -0.232 0.000 0.968 137 R CA -0.405 55.540 56.100 -0.259 0.000 0.872 137 R CB 2.044 32.329 30.300 -0.024 0.000 1.177 137 R HN 0.326 nan 8.270 nan 0.000 0.444 138 V N 3.324 123.188 119.914 -0.084 0.000 2.555 138 V HA 0.529 4.616 4.120 -0.055 0.000 0.302 138 V C -0.267 175.841 176.094 0.023 0.000 1.038 138 V CA -0.616 61.712 62.300 0.047 0.000 0.887 138 V CB 1.993 33.936 31.823 0.201 0.000 0.991 138 V HN 0.974 nan 8.190 nan 0.000 0.434 139 T N 0.703 115.265 114.554 0.013 0.000 2.893 139 T HA 0.945 5.262 4.350 -0.055 0.000 0.293 139 T C -0.180 174.433 174.700 -0.145 0.000 1.027 139 T CA -0.360 61.682 62.100 -0.098 0.000 0.988 139 T CB 2.068 70.842 68.868 -0.157 0.000 1.043 139 T HN 1.328 nan 8.240 nan 0.000 0.461 140 G N 0.105 108.746 108.800 -0.265 0.000 2.451 140 G HA2 0.432 4.358 3.960 -0.055 0.000 0.292 140 G HA3 0.432 4.358 3.960 -0.055 0.000 0.292 140 G C -1.215 173.494 174.900 -0.319 0.000 1.427 140 G CA -0.845 44.079 45.100 -0.293 0.000 0.792 140 G HN 0.643 nan 8.290 nan 0.000 0.498 141 W N 1.055 122.380 121.300 0.041 0.000 3.123 141 W HA 0.370 5.000 4.660 -0.050 0.000 0.383 141 W C 1.098 177.640 176.519 0.038 0.000 1.102 141 W CA -0.153 57.208 57.345 0.026 0.000 1.865 141 W CB 0.636 30.112 29.460 0.026 0.000 1.111 141 W HN 0.785 nan 8.180 nan 0.000 0.621 142 G N 1.421 110.346 108.800 0.207 0.000 2.611 142 G HA2 0.011 3.937 3.960 -0.055 0.000 0.273 142 G HA3 0.011 3.937 3.960 -0.055 0.000 0.273 142 G C 0.303 175.273 174.900 0.117 0.000 1.305 142 G CA -0.486 44.707 45.100 0.155 0.000 1.010 142 G HN -0.106 nan 8.290 nan 0.000 0.509 143 N N -0.714 118.043 118.700 0.096 0.000 2.395 143 N HA 0.015 4.722 4.740 -0.055 0.000 0.246 143 N C 1.242 176.790 175.510 0.064 0.000 1.246 143 N CA -0.097 52.998 53.050 0.075 0.000 0.879 143 N CB 1.170 39.696 38.487 0.065 0.000 1.098 143 N HN 0.323 nan 8.380 nan 0.000 0.444 144 L N 0.237 121.493 121.223 0.055 0.000 2.529 144 L HA 0.139 4.446 4.340 -0.055 0.000 0.223 144 L C 0.490 177.384 176.870 0.040 0.000 1.113 144 L CA 0.800 55.667 54.840 0.045 0.000 0.861 144 L CB -0.026 42.057 42.059 0.040 0.000 1.012 144 L HN 0.299 nan 8.230 nan 0.000 0.461 145 K N 0.121 120.546 120.400 0.040 0.000 2.508 145 K HA 0.287 4.574 4.320 -0.055 0.000 0.260 145 K C -0.774 175.848 176.600 0.036 0.000 0.949 145 K CA -0.688 55.620 56.287 0.035 0.000 0.834 145 K CB 2.762 35.280 32.500 0.030 0.000 1.365 145 K HN -0.142 nan 8.250 nan 0.000 0.437 151 Q N 1.577 121.406 119.800 0.048 0.000 2.266 151 Q HA 0.620 4.927 4.340 -0.055 0.000 0.261 151 Q C -2.433 173.605 176.000 0.063 0.000 0.985 151 Q CA -1.702 54.139 55.803 0.063 0.000 0.873 151 Q CB 2.722 31.498 28.738 0.064 0.000 1.306 151 Q HN 0.346 nan 8.270 nan 0.000 0.447 152 P HA 0.091 nan 4.420 nan 0.000 0.281 152 P C -0.245 177.101 177.300 0.077 0.000 1.249 152 P CA -0.242 62.904 63.100 0.075 0.000 0.810 152 P CB 1.808 33.560 31.700 0.088 0.000 1.008 153 S N 1.059 116.785 115.700 0.045 0.000 2.387 153 S HA 0.031 4.467 4.470 -0.055 0.000 0.226 153 S C 0.908 175.518 174.600 0.018 0.000 1.026 153 S CA 0.980 59.197 58.200 0.027 0.000 0.972 153 S CB -0.440 62.768 63.200 0.013 0.000 0.814 153 S HN 0.463 nan 8.310 nan 0.000 0.477 154 V N -1.123 118.785 119.914 -0.011 0.000 3.158 154 V HA 0.670 4.757 4.120 -0.055 0.000 0.311 154 V C -0.286 175.777 176.094 -0.051 0.000 1.181 154 V CA -1.512 60.717 62.300 -0.117 0.000 1.054 154 V CB 1.016 32.530 31.823 -0.515 0.000 1.085 154 V HN 0.199 nan 8.190 nan 0.000 0.446 155 L N 2.584 123.721 121.223 -0.144 0.000 2.615 155 L HA 0.191 4.498 4.340 -0.055 0.000 0.284 155 L C 0.269 176.959 176.870 -0.300 0.000 1.237 155 L CA 1.299 55.836 54.840 -0.505 0.000 0.905 155 L CB -0.219 41.528 42.059 -0.519 0.000 1.149 155 L HN 0.842 nan 8.230 nan 0.000 0.499 156 Q N 3.783 123.408 119.800 -0.290 0.000 2.257 156 Q HA 0.666 4.973 4.340 -0.055 0.000 0.262 156 Q C -1.100 174.816 176.000 -0.141 0.000 0.997 156 Q CA -0.694 55.022 55.803 -0.145 0.000 0.873 156 Q CB 2.227 30.919 28.738 -0.077 0.000 1.312 156 Q HN 0.504 nan 8.270 nan 0.000 0.450 157 V N 0.680 120.548 119.914 -0.076 0.000 2.789 157 V HA 0.679 4.766 4.120 -0.055 0.000 0.311 157 V C -0.785 175.303 176.094 -0.010 0.000 1.073 157 V CA -0.819 61.447 62.300 -0.057 0.000 0.921 157 V CB 2.297 34.084 31.823 -0.059 0.000 1.009 157 V HN 0.509 nan 8.190 nan 0.000 0.426 158 V N 3.594 123.512 119.914 0.006 0.000 2.851 158 V HA 0.604 4.691 4.120 -0.055 0.000 0.307 158 V C -1.402 174.710 176.094 0.030 0.000 1.129 158 V CA -0.532 61.792 62.300 0.041 0.000 0.932 158 V CB 2.649 34.514 31.823 0.070 0.000 1.024 158 V HN 0.953 nan 8.190 nan 0.000 0.426 159 N N 6.078 124.808 118.700 0.051 0.000 2.421 159 N HA 0.732 5.439 4.740 -0.055 0.000 0.285 159 N C -1.193 174.329 175.510 0.020 0.000 1.027 159 N CA -0.178 52.884 53.050 0.020 0.000 0.918 159 N CB 1.864 40.379 38.487 0.047 0.000 1.152 159 N HN 0.592 nan 8.380 nan 0.000 0.485 160 L N 2.336 123.524 121.223 -0.059 0.000 2.455 160 L HA 0.491 4.798 4.340 -0.055 0.000 0.264 160 L C -2.491 174.315 176.870 -0.107 0.000 0.968 160 L CA -1.942 52.804 54.840 -0.158 0.000 0.827 160 L CB 3.119 45.173 42.059 -0.009 0.000 1.317 160 L HN 0.251 nan 8.230 nan 0.000 0.407 161 P HA 0.212 nan 4.420 nan 0.000 0.276 161 P C -0.289 176.996 177.300 -0.025 0.000 1.235 161 P CA -0.085 62.950 63.100 -0.109 0.000 0.772 161 P CB 0.846 32.442 31.700 -0.174 0.000 0.871 162 I N 2.641 123.237 120.570 0.043 0.000 2.752 162 I HA 0.031 4.168 4.170 -0.055 0.000 0.287 162 I C 0.712 176.779 176.117 -0.084 0.000 1.188 162 I CA 0.129 61.417 61.300 -0.020 0.000 1.427 162 I CB 0.411 38.355 38.000 -0.093 0.000 1.365 162 I HN 0.075 nan 8.210 nan 0.000 0.585 163 V N 5.316 125.145 119.914 -0.142 0.000 2.667 163 V HA 0.205 4.292 4.120 -0.055 0.000 0.308 163 V C -0.179 175.802 176.094 -0.189 0.000 1.048 163 V CA -0.883 61.283 62.300 -0.223 0.000 0.928 163 V CB 1.870 33.410 31.823 -0.473 0.000 1.004 163 V HN 0.646 nan 8.190 nan 0.000 0.444 164 E N 1.881 121.984 120.200 -0.162 0.000 2.413 164 E HA 0.093 4.410 4.350 -0.055 0.000 0.263 164 E C 1.024 177.563 176.600 -0.101 0.000 1.015 164 E CA 0.093 56.427 56.400 -0.110 0.000 0.916 164 E CB 0.368 30.019 29.700 -0.081 0.000 0.947 164 E HN 0.525 nan 8.360 nan 0.000 0.440 165 R N 4.120 124.590 120.500 -0.051 0.000 2.091 165 R HA -0.133 4.174 4.340 -0.055 0.000 0.238 165 R C -0.873 175.430 176.300 0.006 0.000 1.136 165 R CA 1.611 57.708 56.100 -0.004 0.000 0.959 165 R CB -0.905 29.411 30.300 0.027 0.000 0.856 165 R HN 0.461 nan 8.270 nan 0.000 0.437 166 P HA -0.127 nan 4.420 nan 0.000 0.216 166 P C 1.189 178.491 177.300 0.003 0.000 1.150 166 P CA 1.085 64.191 63.100 0.010 0.000 0.837 166 P CB 0.057 31.760 31.700 0.004 0.000 0.786 167 V N -0.698 119.189 119.914 -0.045 0.000 2.358 167 V HA -0.267 3.820 4.120 -0.055 0.000 0.246 167 V C 2.525 178.564 176.094 -0.092 0.000 1.047 167 V CA 1.835 64.090 62.300 -0.076 0.000 1.035 167 V CB -1.504 30.221 31.823 -0.163 0.000 0.658 167 V HN 0.208 nan 8.190 nan 0.000 0.452 168 c N -0.003 118.517 118.600 -0.134 0.000 2.393 168 c HA -0.227 4.310 4.570 -0.055 0.000 0.276 168 c C 2.776 177.011 174.090 0.241 0.000 1.215 168 c CA 1.344 57.661 56.329 -0.020 0.000 1.743 168 c CB -1.033 41.469 42.510 -0.013 0.000 2.044 168 c HN 0.533 nan 8.230 nan 0.000 0.464 169 K N 0.393 120.901 120.400 0.180 0.000 2.057 169 K HA -0.139 4.148 4.320 -0.055 0.000 0.207 169 K C 1.393 178.082 176.600 0.148 0.000 1.049 169 K CA 1.604 57.995 56.287 0.174 0.000 0.931 169 K CB -0.292 32.276 32.500 0.113 0.000 0.714 169 K HN 0.452 nan 8.250 nan 0.000 0.440 170 D N -0.061 120.410 120.400 0.118 0.000 2.371 170 D HA -0.072 4.535 4.640 -0.055 0.000 0.221 170 D C 1.633 178.020 176.300 0.144 0.000 0.986 170 D CA 0.786 54.850 54.000 0.107 0.000 0.899 170 D CB 0.099 40.947 40.800 0.080 0.000 0.902 170 D HN 0.180 nan 8.370 nan 0.000 0.530 171 S N -1.584 114.240 115.700 0.207 0.000 2.558 171 S HA 0.047 4.484 4.470 -0.055 0.000 0.217 171 S C 0.934 175.677 174.600 0.239 0.000 0.975 171 S CA -0.026 58.328 58.200 0.258 0.000 0.912 171 S CB 0.436 63.886 63.200 0.417 0.000 0.776 171 S HN 0.089 nan 8.310 nan 0.000 0.526 172 T N -0.129 114.558 114.554 0.222 0.000 2.864 172 T HA 0.497 4.814 4.350 -0.055 0.000 0.299 172 T C -0.016 174.754 174.700 0.117 0.000 1.166 172 T CA -0.836 61.381 62.100 0.195 0.000 1.007 172 T CB 1.652 70.682 68.868 0.271 0.000 1.219 172 T HN 0.127 nan 8.240 nan 0.000 0.506 173 R N 1.024 121.569 120.500 0.075 0.000 2.280 173 R HA 0.263 4.570 4.340 -0.055 0.000 0.195 173 R C 0.609 176.900 176.300 -0.014 0.000 0.935 173 R CA -0.058 56.058 56.100 0.027 0.000 1.033 173 R CB 0.086 30.392 30.300 0.010 0.000 0.964 173 R HN 0.462 nan 8.270 nan 0.000 0.489 174 I N 1.877 122.428 120.570 -0.032 0.000 2.696 174 I HA -0.002 4.135 4.170 -0.055 0.000 0.284 174 I C 0.831 176.901 176.117 -0.078 0.000 1.129 174 I CA -0.174 61.044 61.300 -0.137 0.000 1.410 174 I CB 0.316 38.104 38.000 -0.353 0.000 1.399 174 I HN 0.045 nan 8.210 nan 0.000 0.579 175 R N 5.651 126.085 120.500 -0.110 0.000 2.242 175 R HA 0.269 4.576 4.340 -0.055 0.000 0.334 175 R C -0.776 175.500 176.300 -0.039 0.000 1.071 175 R CA -0.602 55.463 56.100 -0.058 0.000 0.922 175 R CB 0.298 30.558 30.300 -0.067 0.000 1.023 175 R HN 0.336 nan 8.270 nan 0.000 0.458 176 I N 4.579 125.168 120.570 0.032 0.000 2.529 176 I HA 0.095 4.232 4.170 -0.055 0.000 0.284 176 I C 1.018 177.190 176.117 0.092 0.000 1.082 176 I CA 0.047 61.408 61.300 0.102 0.000 1.406 176 I CB 0.915 39.029 38.000 0.191 0.000 1.405 176 I HN 0.741 nan 8.210 nan 0.000 0.548 177 T N 0.622 115.242 114.554 0.109 0.000 2.940 177 T HA 0.376 4.693 4.350 -0.055 0.000 0.288 177 T C 0.582 175.351 174.700 0.114 0.000 1.045 177 T CA -0.681 61.467 62.100 0.080 0.000 1.018 177 T CB 1.700 70.593 68.868 0.042 0.000 1.151 177 T HN 0.414 nan 8.240 nan 0.000 0.529 178 D N 0.368 120.812 120.400 0.073 0.000 2.350 178 D HA -0.016 4.591 4.640 -0.055 0.000 0.216 178 D C 1.139 177.478 176.300 0.066 0.000 0.968 178 D CA 0.582 54.623 54.000 0.069 0.000 0.894 178 D CB -0.122 40.685 40.800 0.012 0.000 0.909 178 D HN 0.442 nan 8.370 nan 0.000 0.520 179 N N -0.222 118.523 118.700 0.075 0.000 2.398 179 N HA 0.063 4.770 4.740 -0.055 0.000 0.188 179 N C 0.162 175.810 175.510 0.231 0.000 1.122 179 N CA 0.270 53.376 53.050 0.094 0.000 0.866 179 N CB 0.457 38.957 38.487 0.021 0.000 0.970 179 N HN 0.294 nan 8.380 nan 0.000 0.462 180 M N -0.001 119.767 119.600 0.279 0.000 2.572 180 M HA 0.459 4.906 4.480 -0.055 0.000 0.299 180 M C -1.031 175.494 176.300 0.374 0.000 1.205 180 M CA -1.084 54.398 55.300 0.302 0.000 0.876 180 M CB 2.516 35.317 32.600 0.335 0.000 1.728 180 M HN -0.072 nan 8.290 nan 0.000 0.458 181 F N 0.063 120.101 119.950 0.147 0.000 2.629 181 F HA 0.925 5.419 4.527 -0.056 0.000 0.316 181 F C -0.916 174.791 175.800 -0.155 0.000 1.081 181 F CA -1.417 56.574 58.000 -0.016 0.000 0.954 181 F CB 0.951 39.861 39.000 -0.150 0.000 1.337 181 F HN 0.841 nan 8.300 nan 0.000 0.474 182 c N 1.811 120.276 118.600 -0.225 0.000 2.667 182 c HA 1.022 5.559 4.570 -0.055 0.000 0.323 182 c C -0.563 173.384 174.090 -0.239 0.000 1.214 182 c CA -0.064 55.900 56.329 -0.608 0.000 1.721 182 c CB 0.685 42.413 42.510 -1.304 0.000 2.275 182 c HN 1.530 nan 8.230 nan 0.000 0.491 183 A N 1.705 124.444 122.820 -0.134 0.000 2.520 183 A HA 0.727 5.014 4.320 -0.055 0.000 0.298 183 A C -1.531 176.130 177.584 0.129 0.000 1.051 183 A CA -0.444 51.587 52.037 -0.009 0.000 0.690 183 A CB 0.640 19.628 19.000 -0.019 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.271 121.681 120.300 0.183 0.000 2.326 184 Y HA 0.243 4.759 4.550 -0.056 0.000 0.333 184 Y C 1.573 177.588 175.900 0.191 0.000 1.240 184 Y CA 0.207 58.404 58.100 0.161 0.000 1.365 184 Y CB 1.043 39.554 38.460 0.084 0.000 1.289 184 Y HN 0.732 nan 8.280 nan 0.000 0.548 185 K N 1.488 122.119 120.400 0.385 0.000 2.418 185 K HA 0.000 4.287 4.320 -0.055 0.000 0.195 185 K C 0.025 176.720 176.600 0.158 0.000 1.035 185 K CA 0.135 56.596 56.287 0.290 0.000 1.003 185 K CB 0.012 32.669 32.500 0.262 0.000 0.793 185 K HN 0.566 nan 8.250 nan 0.000 0.494 186 K N 1.533 121.732 120.400 -0.334 0.000 2.406 186 K HA -0.264 4.023 4.320 -0.055 0.000 0.443 186 K C 0.266 176.664 176.600 -0.338 0.000 2.139 186 K CA 1.391 57.371 56.287 -0.512 0.000 1.603 186 K CB -0.228 31.584 32.500 -1.147 0.000 0.989 186 K HN 0.468 nan 8.250 nan 0.000 0.477 187 R N -0.814 119.626 120.500 -0.100 0.000 3.145 187 R HA 0.763 5.070 4.340 -0.055 0.000 0.253 187 R C -0.290 176.157 176.300 0.245 0.000 1.289 187 R CA -0.515 55.675 56.100 0.151 0.000 1.030 187 R CB 1.350 31.689 30.300 0.064 0.000 1.387 187 R HN 1.052 nan 8.270 nan 0.000 0.466 188 G N 0.311 109.218 108.800 0.178 0.000 2.379 188 G HA2 0.290 4.217 3.960 -0.055 0.000 0.609 188 G HA3 0.290 4.217 3.960 -0.055 0.000 0.609 188 G C -2.073 172.903 174.900 0.127 0.000 1.484 188 G CA -0.133 45.057 45.100 0.152 0.000 0.921 188 G HN 0.758 nan 8.290 nan 0.000 0.658 189 D N -0.584 119.877 120.400 0.103 0.000 2.694 189 D HA 0.743 5.349 4.640 -0.055 0.000 0.260 189 D C 0.344 176.705 176.300 0.102 0.000 1.250 189 D CA 0.616 54.677 54.000 0.101 0.000 0.763 189 D CB 1.666 42.501 40.800 0.059 0.000 1.311 189 D HN 1.249 nan 8.370 nan 0.000 0.420 190 A N 0.219 123.109 122.820 0.117 0.000 2.313 190 A HA 0.630 4.917 4.320 -0.055 0.000 0.261 190 A C 0.138 177.760 177.584 0.064 0.000 1.090 190 A CA -0.143 51.953 52.037 0.099 0.000 0.807 190 A CB 0.495 19.555 19.000 0.100 0.000 1.055 190 A HN 0.637 nan 8.150 nan 0.000 0.492 191 c N -0.617 118.026 118.600 0.071 0.000 3.311 191 c HA 0.527 5.064 4.570 -0.055 0.000 0.366 191 c C 0.002 174.143 174.090 0.086 0.000 1.694 191 c CA -0.553 55.817 56.329 0.068 0.000 1.244 191 c CB 1.041 43.590 42.510 0.064 0.000 2.038 191 c HN 0.982 nan 8.230 nan 0.000 0.436 192 E N 0.089 120.341 120.200 0.086 0.000 2.529 192 E HA 0.341 4.658 4.350 -0.055 0.000 0.259 192 E C 0.994 177.662 176.600 0.112 0.000 0.966 192 E CA 1.577 58.037 56.400 0.101 0.000 0.937 192 E CB 0.209 29.959 29.700 0.084 0.000 0.923 192 E HN 1.283 nan 8.360 nan 0.000 0.468 193 G N 4.925 113.804 108.800 0.132 0.000 2.308 193 G HA2 -0.241 3.686 3.960 -0.055 0.000 0.221 193 G HA3 -0.241 3.686 3.960 -0.055 0.000 0.221 193 G C 0.745 175.747 174.900 0.170 0.000 1.032 193 G CA 0.258 45.447 45.100 0.147 0.000 0.623 193 G HN 0.632 nan 8.290 nan 0.000 0.506 194 D N 1.353 121.844 120.400 0.150 0.000 2.277 194 D HA 0.166 4.773 4.640 -0.055 0.000 0.208 194 D C 1.506 177.896 176.300 0.150 0.000 0.962 194 D CA 0.925 55.010 54.000 0.142 0.000 0.865 194 D CB -0.128 40.742 40.800 0.115 0.000 0.939 194 D HN 0.384 nan 8.370 nan 0.000 0.510 195 S N -0.532 115.267 115.700 0.164 0.000 2.643 195 S HA 0.197 4.634 4.470 -0.055 0.000 0.310 195 S C 1.571 176.228 174.600 0.096 0.000 1.253 195 S CA 0.955 59.260 58.200 0.174 0.000 1.047 195 S CB 0.531 63.875 63.200 0.240 0.000 0.767 195 S HN 0.502 nan 8.310 nan 0.000 0.498 196 G N 2.281 111.132 108.800 0.085 0.000 2.205 196 G HA2 -0.204 3.723 3.960 -0.055 0.000 0.261 196 G HA3 -0.204 3.723 3.960 -0.055 0.000 0.261 196 G C 0.422 175.410 174.900 0.147 0.000 0.980 196 G CA 0.083 45.229 45.100 0.077 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.533 197 G N 0.391 109.292 108.800 0.169 0.000 2.599 197 G HA2 0.632 4.559 3.960 -0.055 0.000 0.264 197 G HA3 0.632 4.559 3.960 -0.055 0.000 0.264 197 G C -2.204 172.832 174.900 0.228 0.000 1.200 197 G CA -0.419 44.792 45.100 0.185 0.000 0.896 197 G HN 0.317 nan 8.290 nan 0.000 0.536 198 P HA 0.299 nan 4.420 nan 0.000 0.292 198 P C -1.378 176.092 177.300 0.282 0.000 1.283 198 P CA -0.635 62.615 63.100 0.250 0.000 0.835 198 P CB 1.486 33.310 31.700 0.208 0.000 1.017 199 F N 4.947 124.991 119.950 0.156 0.000 2.334 199 F HA 0.379 4.873 4.527 -0.055 0.000 0.367 199 F C -0.377 175.489 175.800 0.109 0.000 1.115 199 F CA -0.553 57.494 58.000 0.079 0.000 1.116 199 F CB 0.506 39.463 39.000 -0.072 0.000 1.230 199 F HN 0.150 nan 8.300 nan 0.000 0.484 200 V N 4.275 124.140 119.914 -0.083 0.000 2.881 200 V HA 0.710 4.797 4.120 -0.055 0.000 0.316 200 V C -0.576 175.549 176.094 0.053 0.000 1.070 200 V CA -0.991 61.354 62.300 0.074 0.000 0.976 200 V CB 2.055 33.972 31.823 0.157 0.000 1.038 200 V HN 0.788 nan 8.190 nan 0.000 0.446 201 M N 2.264 121.960 119.600 0.160 0.000 2.518 201 M HA 0.538 4.985 4.480 -0.055 0.000 0.300 201 M C -0.864 175.358 176.300 -0.130 0.000 1.175 201 M CA -0.585 54.730 55.300 0.025 0.000 0.890 201 M CB 2.707 35.303 32.600 -0.006 0.000 1.710 201 M HN 0.782 nan 8.290 nan 0.000 0.453 202 K N 1.305 121.366 120.400 -0.565 0.000 2.264 202 K HA 0.348 4.634 4.320 -0.055 0.000 0.277 202 K C 0.268 176.617 176.600 -0.419 0.000 1.067 202 K CA -0.180 55.549 56.287 -0.929 0.000 0.900 202 K CB 1.368 32.866 32.500 -1.669 0.000 1.124 202 K HN 0.753 nan 8.250 nan 0.000 0.469 203 S N 3.990 119.572 115.700 -0.197 0.000 2.154 203 S HA -0.163 4.274 4.470 -0.055 0.000 0.154 203 S C 0.757 175.274 174.600 -0.139 0.000 1.392 203 S CA 1.315 59.453 58.200 -0.104 0.000 2.418 203 S CB -0.324 62.888 63.200 0.020 0.000 0.325 203 S HN 0.995 nan 8.310 nan 0.000 0.348 204 N N 2.288 120.982 118.700 -0.010 0.000 2.073 204 N HA -0.296 4.411 4.740 -0.055 0.000 0.236 204 N C -0.117 175.387 175.510 -0.010 0.000 1.251 204 N CA 1.451 54.504 53.050 0.005 0.000 0.819 204 N CB -2.359 36.154 38.487 0.044 0.000 1.241 204 N HN 0.653 nan 8.380 nan 0.000 0.631 205 N N -2.113 116.555 118.700 -0.055 0.000 2.714 205 N HA -0.220 4.487 4.740 -0.055 0.000 0.250 205 N C -0.900 174.538 175.510 -0.120 0.000 1.117 205 N CA 1.143 54.127 53.050 -0.110 0.000 0.719 205 N CB -0.891 37.557 38.487 -0.065 0.000 1.081 205 N HN 0.678 nan 8.380 nan 0.000 0.557 206 R N -0.777 119.666 120.500 -0.095 0.000 2.668 206 R HA 0.386 4.693 4.340 -0.055 0.000 0.279 206 R C -0.287 175.863 176.300 -0.249 0.000 0.976 206 R CA -0.550 55.476 56.100 -0.124 0.000 0.978 206 R CB 0.794 30.998 30.300 -0.160 0.000 1.133 206 R HN 0.042 nan 8.270 nan 0.000 0.484 207 W N 1.606 122.764 121.300 -0.236 0.000 2.316 207 W HA 0.269 4.900 4.660 -0.049 0.000 0.311 207 W C -0.477 175.691 176.519 -0.585 0.000 1.217 207 W CA 0.058 57.225 57.345 -0.296 0.000 1.199 207 W CB 0.522 29.787 29.460 -0.324 0.000 1.202 207 W HN 0.389 nan 8.180 nan 0.000 0.528 208 Y N 1.378 121.665 120.300 -0.021 0.000 2.409 208 Y HA 0.206 4.724 4.550 -0.054 0.000 0.343 208 Y C 0.149 176.026 175.900 -0.038 0.000 0.973 208 Y CA -1.326 56.738 58.100 -0.060 0.000 1.064 208 Y CB 1.847 40.281 38.460 -0.043 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.726 123.578 119.800 0.087 0.000 2.389 209 Q HA 0.190 4.497 4.340 -0.055 0.000 0.244 209 Q C 0.095 176.233 176.000 0.230 0.000 1.056 209 Q CA -0.333 55.538 55.803 0.114 0.000 0.908 209 Q CB 0.556 29.329 28.738 0.059 0.000 1.273 209 Q HN 0.748 nan 8.270 nan 0.000 0.471 210 M N 1.797 121.573 119.600 0.293 0.000 2.435 210 M HA 0.262 4.709 4.480 -0.055 0.000 0.265 210 M C 0.783 177.320 176.300 0.396 0.000 1.104 210 M CA 0.538 56.001 55.300 0.271 0.000 1.140 210 M CB -0.085 32.607 32.600 0.154 0.000 1.372 210 M HN 0.548 nan 8.290 nan 0.000 0.456 211 G N 0.241 109.347 108.800 0.510 0.000 2.725 211 G HA2 0.746 4.673 3.960 -0.055 0.000 0.288 211 G HA3 0.746 4.673 3.960 -0.055 0.000 0.288 211 G C -1.440 173.686 174.900 0.377 0.000 1.399 211 G CA -0.622 44.746 45.100 0.447 0.000 0.859 211 G HN 0.137 nan 8.290 nan 0.000 0.479 212 I N 0.415 121.175 120.570 0.316 0.000 2.498 212 I HA 0.267 4.404 4.170 -0.055 0.000 0.290 212 I C -0.064 176.211 176.117 0.263 0.000 1.032 212 I CA -1.060 60.412 61.300 0.286 0.000 1.073 212 I CB 2.400 40.528 38.000 0.214 0.000 1.251 212 I HN 0.133 nan 8.210 nan 0.000 0.426 213 V N 4.865 124.935 119.914 0.259 0.000 2.509 213 V HA -0.038 4.048 4.120 -0.055 0.000 0.297 213 V C 0.898 177.035 176.094 0.073 0.000 1.014 213 V CA 0.805 63.137 62.300 0.054 0.000 1.127 213 V CB 0.710 32.607 31.823 0.123 0.000 0.925 213 V HN 0.990 nan 8.190 nan 0.000 0.480 214 S N 5.162 120.820 115.700 -0.069 0.000 3.148 214 S HA 0.310 4.747 4.470 -0.055 0.000 0.246 214 S C -0.072 174.641 174.600 0.187 0.000 1.041 214 S CA 0.025 58.334 58.200 0.183 0.000 0.813 214 S CB 0.580 63.888 63.200 0.180 0.000 0.813 214 S HN 0.892 nan 8.310 nan 0.000 0.546 215 W N -0.163 121.062 121.300 -0.126 0.000 3.059 215 W HA 0.616 5.242 4.660 -0.056 0.000 0.329 215 W C -0.770 175.735 176.519 -0.024 0.000 1.246 215 W CA -0.624 56.652 57.345 -0.115 0.000 1.190 215 W CB 0.326 29.695 29.460 -0.151 0.000 1.423 215 W HN 0.458 nan 8.180 nan 0.000 0.571 216 G N 0.643 109.591 108.800 0.246 0.000 2.646 216 G HA2 0.512 4.439 3.960 -0.055 0.000 0.291 216 G HA3 0.512 4.439 3.960 -0.055 0.000 0.291 216 G C -1.951 173.102 174.900 0.255 0.000 1.445 216 G CA -0.839 44.335 45.100 0.123 0.000 0.814 216 G HN 0.478 nan 8.290 nan 0.000 0.495 220 c N 0.633 119.251 118.600 0.031 0.000 3.327 220 c HA 0.799 5.335 4.570 -0.055 0.000 0.192 220 c C 0.118 174.218 174.090 0.017 0.000 1.603 220 c CA -0.623 55.722 56.329 0.027 0.000 1.222 220 c CB -1.247 41.286 42.510 0.038 0.000 1.981 220 c HN 0.622 nan 8.230 nan 0.000 0.563 221 R N 0.117 120.595 120.500 -0.035 0.000 2.833 221 R HA 0.176 4.483 4.340 -0.055 0.000 0.259 221 R C -2.097 174.152 176.300 -0.084 0.000 1.047 221 R CA -0.733 55.343 56.100 -0.040 0.000 0.916 221 R CB 0.911 31.197 30.300 -0.023 0.000 1.259 221 R HN 0.175 nan 8.270 nan 0.000 0.482 222 D N 0.438 120.803 120.400 -0.057 0.000 2.458 222 D HA 0.248 4.855 4.640 -0.055 0.000 0.243 222 D C 1.356 177.600 176.300 -0.093 0.000 1.146 222 D CA 2.240 56.199 54.000 -0.069 0.000 0.877 222 D CB 0.840 41.625 40.800 -0.025 0.000 1.176 222 D HN 0.739 nan 8.370 nan 0.000 0.461 223 G N 1.793 110.501 108.800 -0.154 0.000 2.179 223 G HA2 -0.254 3.673 3.960 -0.055 0.000 0.260 223 G HA3 -0.254 3.673 3.960 -0.055 0.000 0.260 223 G C 0.283 175.072 174.900 -0.185 0.000 0.977 223 G CA 0.138 45.176 45.100 -0.104 0.000 0.641 223 G HN 0.422 nan 8.290 nan 0.000 0.533 224 K N -0.212 119.982 120.400 -0.343 0.000 2.156 224 K HA 0.723 5.009 4.320 -0.055 0.000 0.254 224 K C -0.780 175.409 176.600 -0.685 0.000 0.950 224 K CA -0.586 55.533 56.287 -0.281 0.000 0.849 224 K CB 1.526 33.975 32.500 -0.086 0.000 1.100 224 K HN 0.243 nan 8.250 nan 0.000 0.434 225 Y N -1.246 119.027 120.300 -0.046 0.000 2.536 225 Y HA 0.421 4.938 4.550 -0.056 0.000 0.347 225 Y C 0.941 176.663 175.900 -0.297 0.000 1.000 225 Y CA -1.088 56.898 58.100 -0.191 0.000 1.051 225 Y CB 1.793 40.050 38.460 -0.338 0.000 1.259 225 Y HN 0.697 nan 8.280 nan 0.000 0.468 226 G N 1.102 109.825 108.800 -0.128 0.000 2.432 226 G HA2 0.426 4.353 3.960 -0.055 0.000 0.257 226 G HA3 0.426 4.353 3.960 -0.055 0.000 0.257 226 G C -1.441 173.074 174.900 -0.642 0.000 1.238 226 G CA -0.114 44.810 45.100 -0.294 0.000 0.838 226 G HN 0.350 nan 8.290 nan 0.000 0.547 227 F N 0.403 119.798 119.950 -0.924 0.000 2.469 227 F HA 0.535 5.028 4.527 -0.056 0.000 0.332 227 F C -0.501 174.645 175.800 -1.089 0.000 1.103 227 F CA -0.414 56.995 58.000 -0.984 0.000 0.979 227 F CB 2.180 40.237 39.000 -1.572 0.000 1.137 227 F HN 0.339 nan 8.300 nan 0.000 0.463 228 Y N 0.287 120.238 120.300 -0.581 0.000 2.425 228 Y HA 0.367 4.883 4.550 -0.057 0.000 0.344 228 Y C 0.195 175.853 175.900 -0.402 0.000 0.969 228 Y CA -1.344 56.378 58.100 -0.631 0.000 1.052 228 Y CB 1.771 39.446 38.460 -1.309 0.000 1.215 228 Y HN 0.427 nan 8.280 nan 0.000 0.451 229 T N 3.068 117.636 114.554 0.024 0.000 2.867 229 T HA -0.074 4.243 4.350 -0.055 0.000 0.297 229 T C -0.199 174.659 174.700 0.263 0.000 0.989 229 T CA 0.136 62.325 62.100 0.149 0.000 1.159 229 T CB -0.237 68.731 68.868 0.167 0.000 0.928 229 T HN 0.443 nan 8.240 nan 0.000 0.538 230 H N 4.279 123.492 119.070 0.238 0.000 3.004 230 H HA 0.201 4.724 4.556 -0.055 0.000 0.267 230 H C 0.877 176.356 175.328 0.252 0.000 1.165 230 H CA -0.679 55.580 56.048 0.352 0.000 1.450 230 H CB 0.091 30.043 29.762 0.316 0.000 1.488 230 H HN 0.379 nan 8.280 nan 0.000 0.478 231 V N 6.115 126.306 119.914 0.461 0.000 2.358 231 V HA -0.247 3.840 4.120 -0.055 0.000 0.246 231 V C 2.194 178.496 176.094 0.346 0.000 1.047 231 V CA 1.660 64.171 62.300 0.352 0.000 1.035 231 V CB -0.879 31.129 31.823 0.309 0.000 0.658 231 V HN 0.629 nan 8.190 nan 0.000 0.452 232 F N 1.174 121.330 119.950 0.343 0.000 2.171 232 F HA -0.142 4.352 4.527 -0.056 0.000 0.300 232 F C 2.459 178.353 175.800 0.156 0.000 1.090 232 F CA 1.522 59.663 58.000 0.236 0.000 1.293 232 F CB -0.249 38.885 39.000 0.222 0.000 1.013 232 F HN -0.058 nan 8.300 nan 0.000 0.486 233 R N 0.534 120.978 120.500 -0.092 0.000 2.237 233 R HA 0.025 4.332 4.340 -0.055 0.000 0.219 233 R C 1.365 177.544 176.300 -0.203 0.000 1.080 233 R CA 0.917 56.820 56.100 -0.329 0.000 0.995 233 R CB -0.636 29.438 30.300 -0.377 0.000 0.875 233 R HN 0.396 nan 8.270 nan 0.000 0.462 234 L N -0.593 120.596 121.223 -0.058 0.000 3.014 234 L HA 0.238 4.544 4.340 -0.055 0.000 0.263 234 L C 1.684 178.644 176.870 0.150 0.000 1.207 234 L CA -0.150 54.739 54.840 0.082 0.000 1.017 234 L CB 0.302 42.442 42.059 0.135 0.000 1.360 234 L HN -0.119 nan 8.230 nan 0.000 0.560 235 K N 1.680 122.063 120.400 -0.029 0.000 2.211 235 K HA -0.151 4.135 4.320 -0.055 0.000 0.203 235 K C 2.459 179.055 176.600 -0.006 0.000 1.050 235 K CA 1.531 57.816 56.287 -0.002 0.000 0.945 235 K CB 0.156 32.620 32.500 -0.060 0.000 0.732 235 K HN 0.281 nan 8.250 nan 0.000 0.451 236 K N 0.257 120.643 120.400 -0.023 0.000 2.057 236 K HA -0.192 4.095 4.320 -0.055 0.000 0.207 236 K C 1.546 178.173 176.600 0.045 0.000 1.049 236 K CA 1.565 57.849 56.287 -0.004 0.000 0.931 236 K CB -1.387 31.109 32.500 -0.007 0.000 0.714 236 K HN 0.571 nan 8.250 nan 0.000 0.440 237 W N 0.801 122.087 121.300 -0.024 0.000 2.358 237 W HA -0.063 4.564 4.660 -0.057 0.000 0.303 237 W C 1.678 178.162 176.519 -0.057 0.000 1.208 237 W CA 1.597 58.927 57.345 -0.025 0.000 1.274 237 W CB -0.057 29.433 29.460 0.050 0.000 1.138 237 W HN 0.232 nan 8.180 nan 0.000 0.515 238 I N 0.488 120.989 120.570 -0.115 0.000 2.127 238 I HA -0.357 3.780 4.170 -0.055 0.000 0.241 238 I C 2.562 178.389 176.117 -0.484 0.000 1.075 238 I CA 1.788 62.844 61.300 -0.406 0.000 1.334 238 I CB -0.798 37.157 38.000 -0.075 0.000 1.040 238 I HN 0.053 nan 8.210 nan 0.000 0.405 239 Q N 1.291 120.922 119.800 -0.283 0.000 2.050 239 Q HA -0.205 4.102 4.340 -0.055 0.000 0.202 239 Q C 2.437 178.249 176.000 -0.312 0.000 0.980 239 Q CA 2.844 58.492 55.803 -0.258 0.000 0.840 239 Q CB -0.545 28.109 28.738 -0.139 0.000 0.898 239 Q HN 0.430 nan 8.270 nan 0.000 0.424 240 K N -0.301 119.927 120.400 -0.287 0.000 2.044 240 K HA -0.136 4.151 4.320 -0.055 0.000 0.210 240 K C 2.202 178.559 176.600 -0.406 0.000 1.049 240 K CA 1.865 57.978 56.287 -0.289 0.000 0.927 240 K CB -1.509 30.866 32.500 -0.209 0.000 0.713 240 K HN 0.181 nan 8.250 nan 0.000 0.443 241 V N 0.786 120.325 119.914 -0.624 0.000 2.407 241 V HA -0.208 3.879 4.120 -0.055 0.000 0.248 241 V C 2.478 178.219 176.094 -0.588 0.000 1.055 241 V CA 2.002 63.911 62.300 -0.651 0.000 1.049 241 V CB -0.340 30.814 31.823 -1.115 0.000 0.662 241 V HN 0.553 nan 8.190 nan 0.000 0.455 242 I N -0.389 119.742 120.570 -0.731 0.000 2.406 242 I HA -0.141 3.996 4.170 -0.055 0.000 0.249 242 I C 2.084 177.992 176.117 -0.348 0.000 1.122 242 I CA 1.135 61.980 61.300 -0.758 0.000 1.431 242 I CB -0.319 37.137 38.000 -0.907 0.000 1.087 242 I HN 0.252 nan 8.210 nan 0.000 0.424 243 D N 0.717 120.930 120.400 -0.312 0.000 2.263 243 D HA -0.181 4.426 4.640 -0.055 0.000 0.208 243 D C 2.306 178.467 176.300 -0.232 0.000 0.971 243 D CA 1.423 55.293 54.000 -0.216 0.000 0.867 243 D CB 0.086 40.771 40.800 -0.193 0.000 0.929 243 D HN 0.476 nan 8.370 nan 0.000 0.492 244 Q N -0.861 118.730 119.800 -0.349 0.000 2.396 244 Q HA 0.241 4.548 4.340 -0.055 0.000 0.220 244 Q C 0.824 176.433 176.000 -0.653 0.000 0.900 244 Q CA 0.358 55.818 55.803 -0.572 0.000 0.925 244 Q CB 0.069 28.298 28.738 -0.848 0.000 1.065 244 Q HN 0.248 nan 8.270 nan 0.000 0.535 245 F N 0.000 119.935 119.950 -0.025 0.000 2.286 245 F HA 0.000 4.494 4.527 -0.055 0.000 0.279 245 F CA 0.000 58.086 58.000 0.143 0.000 1.383 245 F CB 0.000 39.120 39.000 0.201 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574