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 2bdi_1_C DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 I N 4.719 125.309 120.570 0.033 0.000 2.336 17 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 17 I C 0.711 176.844 176.117 0.027 0.000 0.991 17 I CA -0.238 61.080 61.300 0.031 0.000 1.227 17 I CB 0.600 38.621 38.000 0.035 0.000 1.366 17 I HN 0.704 nan 8.210 nan 0.000 0.466 18 N N 3.267 121.979 118.700 0.021 0.000 2.756 18 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 18 N C 0.318 175.837 175.510 0.015 0.000 1.062 18 N CA 0.670 53.730 53.050 0.018 0.000 0.696 18 N CB -0.593 37.906 38.487 0.020 0.000 0.946 18 N HN 0.934 nan 8.380 nan 0.000 0.548 19 G N -0.460 108.345 108.800 0.009 0.000 3.217 19 G HA2 0.753 4.713 3.960 -0.000 0.000 0.213 19 G HA3 0.753 4.713 3.960 -0.000 0.000 0.213 19 G C -0.807 174.091 174.900 -0.003 0.000 1.294 19 G CA -0.369 44.732 45.100 0.002 0.000 0.987 19 G HN 0.175 nan 8.290 nan 0.000 0.584 20 E N -0.865 119.329 120.200 -0.010 0.000 2.449 20 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 20 E C -1.680 174.908 176.600 -0.020 0.000 0.992 20 E CA -0.874 55.521 56.400 -0.009 0.000 0.807 20 E CB 1.948 31.648 29.700 0.000 0.000 1.350 20 E HN 0.300 nan 8.360 nan 0.000 0.462 21 D N 1.189 121.585 120.400 -0.008 0.000 2.472 21 D HA -0.014 4.625 4.640 -0.000 0.000 0.248 21 D C -0.301 176.012 176.300 0.022 0.000 1.174 21 D CA 0.216 54.218 54.000 0.003 0.000 0.883 21 D CB 0.149 40.980 40.800 0.052 0.000 1.149 21 D HN 0.270 nan 8.370 nan 0.000 0.488 22 c N 2.634 121.238 118.600 0.008 0.000 2.703 22 c HA 0.069 4.639 4.570 -0.000 0.000 0.411 22 c C 1.201 175.320 174.090 0.049 0.000 1.290 22 c CA -0.228 56.106 56.329 0.009 0.000 2.054 22 c CB 0.176 42.654 42.510 -0.054 0.000 2.732 22 c HN 0.592 nan 8.230 nan 0.000 0.650 23 S N 4.631 120.318 115.700 -0.021 0.000 2.481 23 S HA 0.192 4.662 4.470 -0.000 0.000 0.282 23 S C -2.312 172.184 174.600 -0.174 0.000 1.243 23 S CA -0.821 57.336 58.200 -0.073 0.000 1.078 23 S CB 0.173 63.343 63.200 -0.050 0.000 0.916 23 S HN 0.606 nan 8.310 nan 0.000 0.495 24 P HA -0.074 nan 4.420 nan 0.000 0.255 24 P C -0.104 176.988 177.300 -0.347 0.000 1.151 24 P CA 0.928 63.562 63.100 -0.776 0.000 0.767 24 P CB -0.086 31.221 31.700 -0.655 0.000 0.736 25 H N 0.331 119.307 119.070 -0.156 0.000 2.992 25 H HA -0.140 4.416 4.556 -0.000 0.000 0.266 25 H C 1.007 176.224 175.328 -0.186 0.000 1.200 25 H CA 1.053 57.019 56.048 -0.138 0.000 1.135 25 H CB -2.091 27.599 29.762 -0.119 0.000 1.282 25 H HN 0.543 nan 8.280 nan 0.000 0.351 26 S N -0.154 115.467 115.700 -0.132 0.000 2.522 26 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 26 S C 0.974 175.386 174.600 -0.314 0.000 0.986 26 S CA 0.486 58.598 58.200 -0.147 0.000 0.929 26 S CB 0.357 63.507 63.200 -0.083 0.000 0.769 26 S HN 0.351 nan 8.310 nan 0.000 0.529 27 Q N 1.079 120.585 119.800 -0.490 0.000 2.965 27 Q HA 0.288 4.627 4.340 -0.000 0.000 0.288 27 Q C -2.393 172.922 176.000 -1.142 0.000 0.974 27 Q CA -1.688 53.471 55.803 -1.074 0.000 0.849 27 Q CB 1.056 29.473 28.738 -0.535 0.000 1.280 27 Q HN 0.336 nan 8.270 nan 0.000 0.441 28 P HA -0.120 nan 4.420 nan 0.000 0.231 28 P C 0.387 177.479 177.300 -0.346 0.000 1.158 28 P CA 0.890 63.695 63.100 -0.492 0.000 0.763 28 P CB -0.079 31.451 31.700 -0.285 0.000 0.805 29 W N -0.683 120.645 121.300 0.047 0.000 3.197 29 W HA 0.391 5.051 4.660 0.000 0.000 0.274 29 W C 0.660 177.216 176.519 0.062 0.000 1.297 29 W CA -0.696 56.678 57.345 0.049 0.000 1.662 29 W CB -1.539 27.942 29.460 0.035 0.000 1.106 29 W HN -0.144 nan 8.180 nan 0.000 0.663 30 Q N 2.518 122.291 119.800 -0.045 0.000 2.289 30 Q HA 0.413 4.753 4.340 -0.000 0.000 0.273 30 Q C -0.432 175.672 176.000 0.173 0.000 1.029 30 Q CA 0.412 56.286 55.803 0.119 0.000 0.896 30 Q CB 0.822 29.547 28.738 -0.022 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.402 126.341 122.820 0.198 0.000 2.318 31 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 31 A C -0.946 176.723 177.584 0.141 0.000 1.159 31 A CA -0.251 51.870 52.037 0.140 0.000 0.799 31 A CB 1.212 20.261 19.000 0.081 0.000 1.194 31 A HN 0.841 nan 8.150 nan 0.000 0.479 32 A N 2.080 124.925 122.820 0.042 0.000 2.301 32 A HA 0.681 5.001 4.320 -0.000 0.000 0.312 32 A C -0.893 176.562 177.584 -0.214 0.000 1.182 32 A CA -0.335 51.615 52.037 -0.145 0.000 0.826 32 A CB 0.264 18.948 19.000 -0.526 0.000 1.134 32 A HN 0.727 nan 8.150 nan 0.000 0.501 33 L N 3.158 124.175 121.223 -0.343 0.000 2.294 33 L HA 0.493 4.833 4.340 -0.000 0.000 0.283 33 L C -0.001 176.535 176.870 -0.556 0.000 1.015 33 L CA -0.226 54.335 54.840 -0.464 0.000 0.831 33 L CB 1.396 43.012 42.059 -0.737 0.000 1.217 33 L HN 0.584 nan 8.230 nan 0.000 0.420 34 V N 1.256 121.082 119.914 -0.147 0.000 2.667 34 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 34 V C 0.225 176.499 176.094 0.300 0.000 1.048 34 V CA -0.731 61.600 62.300 0.053 0.000 0.928 34 V CB 2.136 33.940 31.823 -0.032 0.000 1.004 34 V HN 0.617 nan 8.190 nan 0.000 0.444 35 M N 0.901 120.710 119.600 0.348 0.000 2.330 35 M HA 0.462 4.942 4.480 -0.000 0.000 0.218 35 M C 1.540 177.889 176.300 0.081 0.000 0.801 35 M CA -0.370 55.045 55.300 0.191 0.000 1.764 35 M CB 0.345 32.983 32.600 0.063 0.000 1.138 35 M HN 0.887 nan 8.290 nan 0.000 0.873 36 E N 1.390 121.607 120.200 0.028 0.000 2.132 36 E HA -0.244 4.106 4.350 -0.000 0.000 0.218 36 E C 0.503 177.112 176.600 0.016 0.000 1.058 36 E CA 2.307 58.713 56.400 0.011 0.000 0.882 36 E CB -0.224 29.475 29.700 -0.002 0.000 0.774 36 E HN 0.580 nan 8.360 nan 0.000 0.467 37 N N -1.443 117.271 118.700 0.023 0.000 2.127 37 N HA 0.153 4.893 4.740 -0.000 0.000 0.229 37 N C -0.919 174.595 175.510 0.008 0.000 1.374 37 N CA -0.057 52.998 53.050 0.008 0.000 0.763 37 N CB 1.288 39.775 38.487 -0.000 0.000 1.269 37 N HN 0.050 nan 8.380 nan 0.000 0.516 41 F N 1.685 121.646 119.950 0.018 0.000 2.831 41 F HA 0.677 5.204 4.527 -0.000 0.000 0.334 41 F C 0.203 176.045 175.800 0.070 0.000 1.071 41 F CA -0.367 57.664 58.000 0.051 0.000 1.172 41 F CB 0.262 39.293 39.000 0.053 0.000 1.054 41 F HN 0.356 nan 8.300 nan 0.000 0.572 42 c N -0.747 117.572 118.600 -0.469 0.000 3.260 42 c HA 0.707 5.276 4.570 -0.000 0.000 0.366 42 c C -0.660 173.295 174.090 -0.225 0.000 1.537 42 c CA -0.584 55.600 56.329 -0.241 0.000 1.160 42 c CB 1.349 43.724 42.510 -0.224 0.000 1.760 42 c HN 0.355 nan 8.230 nan 0.000 0.432 43 S N -1.197 114.451 115.700 -0.087 0.000 2.697 43 S HA 0.947 5.417 4.470 -0.000 0.000 0.289 43 S C -0.398 174.199 174.600 -0.005 0.000 1.149 43 S CA -0.020 58.194 58.200 0.022 0.000 0.850 43 S CB 2.064 65.353 63.200 0.149 0.000 1.151 43 S HN 1.364 nan 8.310 nan 0.000 0.491 44 G N -0.276 108.553 108.800 0.048 0.000 2.708 44 G HA2 0.650 4.610 3.960 -0.000 0.000 0.289 44 G HA3 0.650 4.610 3.960 -0.000 0.000 0.289 44 G C -2.033 172.939 174.900 0.119 0.000 1.416 44 G CA -0.499 44.627 45.100 0.044 0.000 0.829 44 G HN 0.638 nan 8.290 nan 0.000 0.480 45 V N 0.607 120.597 119.914 0.126 0.000 2.531 45 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 45 V C -0.519 175.684 176.094 0.181 0.000 1.034 45 V CA -0.729 61.684 62.300 0.189 0.000 0.865 45 V CB 1.640 33.551 31.823 0.147 0.000 0.995 45 V HN 0.688 nan 8.190 nan 0.000 0.424 46 L N 6.799 128.160 121.223 0.229 0.000 2.515 46 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 46 L C 0.938 177.934 176.870 0.210 0.000 1.131 46 L CA 0.662 55.629 54.840 0.211 0.000 0.905 46 L CB 0.996 43.176 42.059 0.202 0.000 1.246 46 L HN 0.649 nan 8.230 nan 0.000 0.463 47 V N 1.783 121.820 119.914 0.204 0.000 3.621 47 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 47 V C 0.332 176.573 176.094 0.245 0.000 1.346 47 V CA -0.015 62.386 62.300 0.169 0.000 1.104 47 V CB -0.961 30.930 31.823 0.114 0.000 0.913 47 V HN 0.865 nan 8.190 nan 0.000 0.432 48 H N -0.755 118.407 119.070 0.153 0.000 3.005 48 H HA 0.290 4.846 4.556 -0.000 0.000 0.311 48 H C -3.062 172.372 175.328 0.177 0.000 1.366 48 H CA -0.555 55.597 56.048 0.172 0.000 1.210 48 H CB 1.886 31.790 29.762 0.236 0.000 1.894 48 H HN -0.188 nan 8.280 nan 0.000 0.520 49 P HA -0.102 nan 4.420 nan 0.000 0.216 49 P C 0.667 178.107 177.300 0.233 0.000 1.150 49 P CA 1.541 64.691 63.100 0.083 0.000 0.843 49 P CB 0.307 31.941 31.700 -0.109 0.000 0.787 50 Q N -2.566 117.537 119.800 0.505 0.000 2.157 50 Q HA 0.134 4.474 4.340 -0.000 0.000 0.229 50 Q C -1.125 174.717 176.000 -0.263 0.000 0.827 50 Q CA -0.206 55.619 55.803 0.038 0.000 1.055 50 Q CB 0.284 28.953 28.738 -0.116 0.000 1.157 50 Q HN 0.189 nan 8.270 nan 0.000 0.482 51 W N -0.269 121.090 121.300 0.098 0.000 3.042 51 W HA 0.461 5.121 4.660 0.000 0.000 0.337 51 W C -1.077 175.461 176.519 0.032 0.000 1.086 51 W CA -0.727 56.617 57.345 -0.002 0.000 1.236 51 W CB 1.556 30.955 29.460 -0.102 0.000 1.381 51 W HN -0.316 nan 8.180 nan 0.000 0.472 52 V N 5.089 125.170 119.914 0.277 0.000 2.384 52 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 52 V C -0.473 175.697 176.094 0.127 0.000 1.020 52 V CA -0.892 61.499 62.300 0.152 0.000 0.850 52 V CB 1.201 33.051 31.823 0.044 0.000 0.987 52 V HN 0.368 nan 8.190 nan 0.000 0.436 53 L N 5.131 126.422 121.223 0.114 0.000 2.350 53 L HA 0.772 5.112 4.340 -0.000 0.000 0.275 53 L C 0.165 177.065 176.870 0.050 0.000 1.099 53 L CA 1.175 56.069 54.840 0.090 0.000 0.808 53 L CB 1.496 43.612 42.059 0.095 0.000 1.149 53 L HN 0.792 nan 8.230 nan 0.000 0.442 54 S N 2.428 118.144 115.700 0.027 0.000 2.703 54 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 54 S C -1.409 173.165 174.600 -0.044 0.000 1.178 54 S CA -0.208 57.981 58.200 -0.019 0.000 0.838 54 S CB 0.814 63.968 63.200 -0.076 0.000 1.178 54 S HN 1.007 nan 8.310 nan 0.000 0.494 55 A N 1.048 123.805 122.820 -0.104 0.000 2.328 55 A HA 0.698 5.018 4.320 -0.000 0.000 0.284 55 A C 1.312 178.773 177.584 -0.204 0.000 1.160 55 A CA 0.262 52.198 52.037 -0.168 0.000 0.818 55 A CB 0.172 18.980 19.000 -0.321 0.000 1.087 55 A HN 1.471 nan 8.150 nan 0.000 0.504 56 A N 1.804 124.466 122.820 -0.263 0.000 1.986 56 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 56 A C 1.664 179.043 177.584 -0.342 0.000 1.171 56 A CA 1.808 53.578 52.037 -0.445 0.000 0.640 56 A CB -0.976 17.357 19.000 -1.112 0.000 0.811 56 A HN 1.101 nan 8.150 nan 0.000 0.451 57 H N -2.506 116.425 119.070 -0.231 0.000 2.572 57 H HA 0.127 4.683 4.556 -0.000 0.000 0.278 57 H C 0.646 176.062 175.328 0.146 0.000 1.050 57 H CA 0.788 56.856 56.048 0.034 0.000 1.168 57 H CB -0.611 29.242 29.762 0.152 0.000 1.316 57 H HN 0.379 nan 8.280 nan 0.000 0.610 58 c N 0.592 119.204 118.600 0.020 0.000 3.183 58 c HA 0.182 4.752 4.570 -0.000 0.000 0.285 58 c C 0.792 175.120 174.090 0.396 0.000 1.313 58 c CA -0.784 55.658 56.329 0.188 0.000 1.711 58 c CB -1.697 40.868 42.510 0.092 0.000 2.135 58 c HN 0.585 nan 8.230 nan 0.000 0.651 59 F N 3.049 123.121 119.950 0.203 0.000 2.629 59 F HA 0.221 4.748 4.527 -0.000 0.000 0.369 59 F C 0.484 176.406 175.800 0.204 0.000 1.125 59 F CA 1.369 59.542 58.000 0.287 0.000 1.330 59 F CB 0.495 39.585 39.000 0.149 0.000 1.071 59 F HN 0.250 nan 8.300 nan 0.000 0.595 60 Q N 3.949 123.253 119.800 -0.827 0.000 2.626 60 Q HA 0.212 4.551 4.340 -0.000 0.000 0.300 60 Q C -0.168 175.053 176.000 -1.298 0.000 0.988 60 Q CA -0.824 54.476 55.803 -0.838 0.000 0.761 60 Q CB 1.410 29.732 28.738 -0.695 0.000 1.494 60 Q HN 0.637 nan 8.270 nan 0.000 0.439 61 N N 0.100 118.400 118.700 -0.667 0.000 2.395 61 N HA 0.004 4.744 4.740 -0.000 0.000 0.175 61 N C 0.097 175.304 175.510 -0.505 0.000 1.029 61 N CA 0.645 53.429 53.050 -0.443 0.000 0.897 61 N CB 0.584 38.972 38.487 -0.165 0.000 0.991 61 N HN 0.561 nan 8.380 nan 0.000 0.441 62 S N -0.635 114.700 115.700 -0.609 0.000 2.533 62 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 62 S C -1.410 172.888 174.600 -0.502 0.000 1.143 62 S CA -0.887 57.034 58.200 -0.466 0.000 0.891 62 S CB 1.149 64.226 63.200 -0.206 0.000 1.105 62 S HN 0.069 nan 8.310 nan 0.000 0.468 63 Y N 0.174 120.448 120.300 -0.043 0.000 2.549 63 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 63 Y C 0.377 176.278 175.900 0.001 0.000 1.053 63 Y CA -1.064 57.043 58.100 0.011 0.000 1.105 63 Y CB 2.256 40.722 38.460 0.009 0.000 1.258 63 Y HN 0.683 nan 8.280 nan 0.000 0.478 64 T N 2.954 117.619 114.554 0.186 0.000 3.155 64 T HA 0.454 4.804 4.350 -0.000 0.000 0.384 64 T C -0.315 174.411 174.700 0.043 0.000 1.351 64 T CA -0.423 61.726 62.100 0.082 0.000 1.198 64 T CB -0.605 68.295 68.868 0.052 0.000 1.106 64 T HN 0.350 nan 8.240 nan 0.000 0.564 65 I N 2.142 122.730 120.570 0.030 0.000 2.496 65 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 65 I C 1.076 177.176 176.117 -0.028 0.000 1.080 65 I CA -0.184 61.105 61.300 -0.018 0.000 1.404 65 I CB 0.821 38.811 38.000 -0.017 0.000 1.403 65 I HN 0.567 nan 8.210 nan 0.000 0.539 66 G N 7.223 115.989 108.800 -0.057 0.000 2.384 66 G HA2 0.642 4.602 3.960 -0.000 0.000 0.316 66 G HA3 0.642 4.602 3.960 -0.000 0.000 0.316 66 G C -0.569 174.329 174.900 -0.004 0.000 1.160 66 G CA -0.427 44.643 45.100 -0.051 0.000 0.936 66 G HN 0.411 nan 8.290 nan 0.000 0.455 70 L N -0.616 120.724 121.223 0.194 0.000 2.469 70 L HA 0.706 5.046 4.340 -0.000 0.000 0.253 70 L C 1.211 178.235 176.870 0.257 0.000 1.143 70 L CA -0.622 54.348 54.840 0.217 0.000 0.804 70 L CB 1.299 43.443 42.059 0.140 0.000 1.214 70 L HN 0.251 nan 8.230 nan 0.000 0.476 71 H N -1.559 117.593 119.070 0.138 0.000 2.612 71 H HA 0.150 4.706 4.556 -0.000 0.000 0.193 71 H C 0.126 175.613 175.328 0.265 0.000 0.875 71 H CA 0.430 56.516 56.048 0.062 0.000 0.923 71 H CB 0.493 30.106 29.762 -0.248 0.000 1.170 71 H HN 0.579 nan 8.280 nan 0.000 0.459 72 S N 1.035 116.836 115.700 0.168 0.000 2.621 72 S HA 0.383 4.853 4.470 -0.000 0.000 0.302 72 S C -0.149 174.449 174.600 -0.004 0.000 1.093 72 S CA -0.931 57.327 58.200 0.096 0.000 1.017 72 S CB 1.474 64.723 63.200 0.083 0.000 1.077 72 S HN 0.291 nan 8.310 nan 0.000 0.517 73 L N 2.300 123.441 121.223 -0.137 0.000 2.505 73 L HA 0.315 4.655 4.340 -0.000 0.000 0.275 73 L C 1.067 177.849 176.870 -0.146 0.000 1.264 73 L CA 0.067 54.737 54.840 -0.283 0.000 1.148 73 L CB -0.940 40.919 42.059 -0.334 0.000 1.377 73 L HN 1.031 nan 8.230 nan 0.000 0.442 74 A N 1.465 124.264 122.820 -0.035 0.000 1.704 74 A HA 0.018 4.338 4.320 -0.000 0.000 0.205 74 A C 0.971 178.558 177.584 0.005 0.000 1.837 74 A CA -0.118 51.909 52.037 -0.017 0.000 1.364 74 A CB 0.282 19.263 19.000 -0.032 0.000 1.377 74 A HN 0.587 nan 8.150 nan 0.000 0.390 75 D N 0.548 120.948 120.400 0.000 0.000 3.008 75 D HA 0.132 4.771 4.640 -0.000 0.000 0.242 75 D C 0.255 176.564 176.300 0.015 0.000 1.222 75 D CA 0.240 54.243 54.000 0.006 0.000 0.883 75 D CB 0.205 41.005 40.800 0.000 0.000 1.110 75 D HN 0.570 nan 8.370 nan 0.000 0.455 76 Q N -0.436 119.381 119.800 0.029 0.000 1.921 76 Q HA 0.063 4.402 4.340 -0.000 0.000 0.192 76 Q C -0.587 175.452 176.000 0.064 0.000 0.755 76 Q CA -0.169 55.658 55.803 0.040 0.000 0.904 76 Q CB 1.257 30.019 28.738 0.041 0.000 1.222 76 Q HN 0.147 nan 8.270 nan 0.000 0.417 77 E N 1.083 121.325 120.200 0.069 0.000 2.216 77 E HA 0.253 4.603 4.350 -0.000 0.000 0.260 77 E C -2.238 174.403 176.600 0.068 0.000 0.880 77 E CA -1.729 54.737 56.400 0.111 0.000 0.765 77 E CB 2.132 31.928 29.700 0.161 0.000 1.174 77 E HN -0.071 nan 8.360 nan 0.000 0.417 78 P HA -0.170 nan 4.420 nan 0.000 0.207 78 P C 1.219 178.510 177.300 -0.015 0.000 0.938 78 P CA 1.343 64.439 63.100 -0.007 0.000 0.948 78 P CB 0.102 31.776 31.700 -0.044 0.000 0.643 79 G N -0.652 108.114 108.800 -0.056 0.000 2.657 79 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.210 79 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.210 79 G C 0.388 175.285 174.900 -0.005 0.000 1.145 79 G CA 0.516 45.588 45.100 -0.046 0.000 0.776 79 G HN 0.523 nan 8.290 nan 0.000 0.540 80 S N -0.966 114.750 115.700 0.026 0.000 2.568 80 S HA 0.384 4.854 4.470 -0.000 0.000 0.282 80 S C -0.199 174.412 174.600 0.019 0.000 1.338 80 S CA -0.242 57.984 58.200 0.043 0.000 1.045 80 S CB 1.419 64.654 63.200 0.059 0.000 0.873 80 S HN 0.355 nan 8.310 nan 0.000 0.516 81 Q N 1.692 121.502 119.800 0.017 0.000 2.295 81 Q HA 0.295 4.635 4.340 -0.000 0.000 0.259 81 Q C -1.058 174.942 176.000 0.001 0.000 0.966 81 Q CA -0.450 55.356 55.803 0.006 0.000 0.763 81 Q CB 1.750 30.492 28.738 0.005 0.000 1.283 81 Q HN 0.683 nan 8.270 nan 0.000 0.445 82 M N 3.710 123.306 119.600 -0.006 0.000 3.213 82 M HA 0.125 4.605 4.480 -0.000 0.000 0.275 82 M C 0.195 176.490 176.300 -0.008 0.000 1.424 82 M CA -0.083 55.210 55.300 -0.012 0.000 1.561 82 M CB -0.961 31.628 32.600 -0.018 0.000 1.109 82 M HN 0.432 nan 8.290 nan 0.000 0.552 83 V N 0.469 120.380 119.914 -0.005 0.000 3.546 83 V HA 0.426 4.546 4.120 -0.000 0.000 0.296 83 V C 0.212 176.307 176.094 0.002 0.000 1.082 83 V CA -0.414 61.883 62.300 -0.005 0.000 1.086 83 V CB 0.900 32.719 31.823 -0.007 0.000 1.174 83 V HN 0.698 nan 8.190 nan 0.000 0.464 84 E N -0.104 120.097 120.200 0.001 0.000 2.369 84 E HA 0.820 5.170 4.350 -0.000 0.000 0.270 84 E C -0.771 175.837 176.600 0.013 0.000 0.909 84 E CA -0.651 55.757 56.400 0.014 0.000 0.775 84 E CB 2.223 31.925 29.700 0.002 0.000 1.270 84 E HN 1.223 nan 8.360 nan 0.000 0.445 85 A N 0.314 123.164 122.820 0.050 0.000 2.610 85 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 85 A C -0.374 177.260 177.584 0.085 0.000 1.086 85 A CA -0.193 51.877 52.037 0.054 0.000 0.677 85 A CB 1.333 20.370 19.000 0.062 0.000 1.278 85 A HN 0.625 nan 8.150 nan 0.000 0.414 86 S N -0.249 115.478 115.700 0.046 0.000 2.560 86 S HA 0.243 4.713 4.470 -0.000 0.000 0.281 86 S C 0.084 174.702 174.600 0.030 0.000 1.075 86 S CA 0.093 58.288 58.200 -0.008 0.000 1.295 86 S CB -0.323 62.848 63.200 -0.049 0.000 1.156 86 S HN 1.026 nan 8.310 nan 0.000 0.627 87 L N 4.084 125.335 121.223 0.045 0.000 2.283 87 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 87 L C -0.986 175.982 176.870 0.163 0.000 1.073 87 L CA -0.037 54.848 54.840 0.075 0.000 0.822 87 L CB 0.872 42.940 42.059 0.016 0.000 1.186 87 L HN 0.411 nan 8.230 nan 0.000 0.436 88 S N 3.891 119.735 115.700 0.241 0.000 2.503 88 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 88 S C -0.575 174.246 174.600 0.367 0.000 1.087 88 S CA -0.798 57.596 58.200 0.324 0.000 1.042 88 S CB 2.233 65.654 63.200 0.367 0.000 1.043 88 S HN 0.330 nan 8.310 nan 0.000 0.489 89 V N 2.914 123.046 119.914 0.364 0.000 2.380 89 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 89 V C 0.129 176.477 176.094 0.424 0.000 1.015 89 V CA -0.705 61.810 62.300 0.357 0.000 0.834 89 V CB 0.952 32.941 31.823 0.276 0.000 1.009 89 V HN 0.806 nan 8.190 nan 0.000 0.428 90 R N 2.065 122.768 120.500 0.338 0.000 2.531 90 R HA 0.323 4.663 4.340 -0.000 0.000 0.273 90 R C 0.159 176.553 176.300 0.155 0.000 1.070 90 R CA -0.742 55.479 56.100 0.201 0.000 1.112 90 R CB 0.730 31.079 30.300 0.082 0.000 1.049 90 R HN 0.718 nan 8.270 nan 0.000 0.508 91 H N 3.543 122.471 119.070 -0.236 0.000 2.886 91 H HA 0.020 4.576 4.556 -0.000 0.000 0.329 91 H C -1.654 173.566 175.328 -0.180 0.000 1.044 91 H CA -1.650 54.071 56.048 -0.546 0.000 1.456 91 H CB 1.257 30.429 29.762 -0.984 0.000 1.464 91 H HN 0.319 nan 8.280 nan 0.000 0.573 92 P HA -0.216 nan 4.420 nan 0.000 0.219 92 P C 0.612 177.977 177.300 0.107 0.000 1.161 92 P CA 1.611 64.662 63.100 -0.082 0.000 0.909 92 P CB 0.336 31.927 31.700 -0.183 0.000 0.793 93 E N -2.186 118.220 120.200 0.343 0.000 2.403 93 E HA -0.008 4.342 4.350 -0.000 0.000 0.187 93 E C 0.290 176.949 176.600 0.098 0.000 1.073 93 E CA -0.416 56.096 56.400 0.187 0.000 0.888 93 E CB -0.875 28.927 29.700 0.170 0.000 1.035 93 E HN 0.378 nan 8.360 nan 0.000 0.471 94 Y N 2.611 122.917 120.300 0.011 0.000 2.702 94 Y HA -0.128 4.422 4.550 -0.000 0.000 0.336 94 Y C 1.225 177.080 175.900 -0.076 0.000 1.235 94 Y CA 0.104 58.161 58.100 -0.072 0.000 1.492 94 Y CB 0.224 38.654 38.460 -0.049 0.000 1.308 94 Y HN 0.131 nan 8.280 nan 0.000 0.589 95 N N 2.726 120.931 118.700 -0.825 0.000 2.713 95 N HA -0.255 4.484 4.740 -0.000 0.000 0.251 95 N C -1.198 174.072 175.510 -0.401 0.000 1.117 95 N CA 0.995 53.593 53.050 -0.754 0.000 0.770 95 N CB -0.416 37.395 38.487 -1.127 0.000 1.137 95 N HN 0.646 nan 8.380 nan 0.000 0.566 96 R N 0.283 120.606 120.500 -0.295 0.000 2.472 96 R HA 0.399 4.739 4.340 -0.000 0.000 0.294 96 R C -2.486 173.656 176.300 -0.264 0.000 1.243 96 R CA -1.180 54.788 56.100 -0.219 0.000 1.023 96 R CB 1.722 31.935 30.300 -0.146 0.000 1.157 96 R HN 0.105 nan 8.270 nan 0.000 0.530 97 P HA 0.068 nan 4.420 nan 0.000 0.275 97 P C -0.118 177.029 177.300 -0.255 0.000 1.266 97 P CA -0.891 62.059 63.100 -0.251 0.000 0.793 97 P CB 0.528 32.089 31.700 -0.231 0.000 1.074 98 L N 2.263 123.362 121.223 -0.207 0.000 2.678 98 L HA -0.114 4.226 4.340 -0.000 0.000 0.285 98 L C 0.734 177.453 176.870 -0.251 0.000 1.233 98 L CA 0.976 55.681 54.840 -0.226 0.000 0.920 98 L CB -1.329 40.623 42.059 -0.179 0.000 1.176 98 L HN 0.404 nan 8.230 nan 0.000 0.495 99 L N 2.101 123.149 121.223 -0.291 0.000 4.982 99 L HA -0.297 4.043 4.340 -0.000 0.000 0.402 99 L C 0.975 177.799 176.870 -0.077 0.000 0.863 99 L CA 0.745 55.434 54.840 -0.252 0.000 1.876 99 L CB -1.998 39.775 42.059 -0.476 0.000 1.554 99 L HN 0.872 nan 8.230 nan 0.000 0.603 100 A N 0.182 122.922 122.820 -0.133 0.000 2.280 100 A HA 0.511 4.831 4.320 -0.000 0.000 0.268 100 A C 0.997 178.596 177.584 0.024 0.000 1.111 100 A CA 0.756 52.756 52.037 -0.062 0.000 0.814 100 A CB -0.067 18.728 19.000 -0.342 0.000 1.093 100 A HN 0.543 nan 8.150 nan 0.000 0.498 101 N N -0.332 118.405 118.700 0.063 0.000 2.707 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 101 N C -0.612 174.848 175.510 -0.082 0.000 0.998 101 N CA 1.024 54.001 53.050 -0.122 0.000 0.751 101 N CB -0.804 37.516 38.487 -0.279 0.000 0.920 101 N HN 0.671 nan 8.380 nan 0.000 0.539 102 D N 1.028 121.454 120.400 0.042 0.000 2.982 102 D HA 0.126 4.766 4.640 -0.000 0.000 0.238 102 D C -0.110 176.103 176.300 -0.145 0.000 1.168 102 D CA -0.072 53.963 54.000 0.059 0.000 0.947 102 D CB -0.274 40.667 40.800 0.235 0.000 1.147 102 D HN 0.581 nan 8.370 nan 0.000 0.450 103 L N -2.045 118.990 121.223 -0.314 0.000 2.354 103 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 103 L C -0.765 176.007 176.870 -0.164 0.000 1.008 103 L CA -1.124 53.569 54.840 -0.244 0.000 0.819 103 L CB 2.313 44.175 42.059 -0.329 0.000 1.339 103 L HN -0.071 nan 8.230 nan 0.000 0.420 104 M N 3.174 122.778 119.600 0.005 0.000 2.322 104 M HA 0.508 4.987 4.480 -0.000 0.000 0.286 104 M C -2.328 174.096 176.300 0.206 0.000 1.111 104 M CA -0.472 54.920 55.300 0.154 0.000 0.941 104 M CB 2.415 35.073 32.600 0.098 0.000 1.671 104 M HN 0.746 nan 8.290 nan 0.000 0.470 105 L N 5.483 126.882 121.223 0.294 0.000 2.275 105 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 105 L C -0.723 176.332 176.870 0.307 0.000 1.046 105 L CA -0.501 54.463 54.840 0.207 0.000 0.805 105 L CB 1.511 43.538 42.059 -0.054 0.000 1.193 105 L HN 0.672 nan 8.230 nan 0.000 0.426 106 I N 3.994 124.713 120.570 0.248 0.000 2.339 106 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 106 I C 0.069 176.272 176.117 0.143 0.000 0.994 106 I CA -0.565 60.807 61.300 0.120 0.000 1.191 106 I CB 1.516 39.395 38.000 -0.202 0.000 1.343 106 I HN 0.527 nan 8.210 nan 0.000 0.458 107 K N 7.451 127.777 120.400 -0.124 0.000 2.262 107 K HA 0.458 4.778 4.320 -0.000 0.000 0.282 107 K C -0.739 175.612 176.600 -0.415 0.000 1.066 107 K CA -0.545 55.254 56.287 -0.813 0.000 0.901 107 K CB 0.713 32.477 32.500 -1.226 0.000 1.089 107 K HN 0.517 nan 8.250 nan 0.000 0.476 108 L N 4.100 125.097 121.223 -0.376 0.000 2.439 108 L HA 0.017 4.357 4.340 -0.000 0.000 0.269 108 L C 1.214 177.970 176.870 -0.190 0.000 1.179 108 L CA -0.505 54.220 54.840 -0.191 0.000 0.828 108 L CB 0.559 42.541 42.059 -0.128 0.000 1.106 108 L HN 0.754 nan 8.230 nan 0.000 0.467 109 D N 0.924 121.259 120.400 -0.109 0.000 2.088 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 109 D C 0.697 176.943 176.300 -0.090 0.000 0.992 109 D CA 1.478 55.424 54.000 -0.091 0.000 0.831 109 D CB 0.191 40.959 40.800 -0.053 0.000 0.973 109 D HN 0.605 nan 8.370 nan 0.000 0.447 110 E N 0.750 120.910 120.200 -0.067 0.000 2.145 110 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 110 E C -0.695 175.876 176.600 -0.049 0.000 0.906 110 E CA -0.368 56.001 56.400 -0.052 0.000 0.761 110 E CB 1.338 31.018 29.700 -0.033 0.000 1.116 110 E HN -0.088 nan 8.360 nan 0.000 0.408 111 S N 3.437 119.111 115.700 -0.043 0.000 2.558 111 S HA 0.038 4.508 4.470 -0.000 0.000 0.293 111 S C 0.338 174.936 174.600 -0.003 0.000 1.292 111 S CA -0.313 57.878 58.200 -0.015 0.000 1.063 111 S CB 0.125 63.331 63.200 0.010 0.000 0.831 111 S HN 0.446 nan 8.310 nan 0.000 0.499 112 V N 3.130 123.050 119.914 0.010 0.000 2.997 112 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 112 V C 0.220 176.317 176.094 0.006 0.000 1.066 112 V CA -0.840 61.465 62.300 0.008 0.000 1.039 112 V CB 1.425 33.258 31.823 0.018 0.000 1.081 112 V HN 0.813 nan 8.190 nan 0.000 0.467 113 S N 1.492 117.193 115.700 0.001 0.000 2.438 113 S HA 0.327 4.797 4.470 -0.000 0.000 0.316 113 S C -0.153 174.445 174.600 -0.003 0.000 1.084 113 S CA -0.478 57.719 58.200 -0.004 0.000 1.107 113 S CB 0.400 63.596 63.200 -0.007 0.000 0.981 113 S HN 0.860 nan 8.310 nan 0.000 0.466 114 E N 2.784 122.982 120.200 -0.003 0.000 2.562 114 E HA -0.003 4.346 4.350 -0.000 0.000 0.241 114 E C 0.725 177.321 176.600 -0.006 0.000 1.136 114 E CA -0.060 56.341 56.400 0.002 0.000 0.952 114 E CB 0.128 29.829 29.700 0.002 0.000 0.975 114 E HN 0.606 nan 8.360 nan 0.000 0.494 115 S N 2.271 117.965 115.700 -0.010 0.000 2.566 115 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 115 S C 0.989 175.569 174.600 -0.033 0.000 1.150 115 S CA -0.554 57.632 58.200 -0.024 0.000 1.032 115 S CB 1.174 64.356 63.200 -0.030 0.000 1.157 115 S HN 0.461 nan 8.310 nan 0.000 0.507 116 D N 0.366 120.734 120.400 -0.053 0.000 2.149 116 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 116 D C 1.653 177.901 176.300 -0.087 0.000 0.972 116 D CA 1.919 55.877 54.000 -0.069 0.000 0.835 116 D CB -0.260 40.487 40.800 -0.089 0.000 0.966 116 D HN 0.770 nan 8.370 nan 0.000 0.476 117 T N -1.957 112.534 114.554 -0.105 0.000 3.092 117 T HA 0.331 4.681 4.350 -0.000 0.000 0.258 117 T C 0.858 175.548 174.700 -0.017 0.000 1.031 117 T CA -0.285 61.762 62.100 -0.088 0.000 0.925 117 T CB 0.234 68.967 68.868 -0.225 0.000 1.036 117 T HN -0.005 nan 8.240 nan 0.000 0.544 118 I N 1.526 122.082 120.570 -0.023 0.000 2.542 118 I HA 0.478 4.647 4.170 -0.000 0.000 0.278 118 I C -0.473 175.651 176.117 0.013 0.000 1.069 118 I CA -0.748 60.552 61.300 -0.000 0.000 1.100 118 I CB 1.541 39.551 38.000 0.015 0.000 1.204 118 I HN 0.064 nan 8.210 nan 0.000 0.470 119 R N 3.441 123.956 120.500 0.025 0.000 2.807 119 R HA 0.658 4.998 4.340 -0.000 0.000 0.276 119 R C -0.319 176.086 176.300 0.175 0.000 0.979 119 R CA -0.406 55.741 56.100 0.078 0.000 0.928 119 R CB 2.273 32.618 30.300 0.076 0.000 1.191 119 R HN 0.623 nan 8.270 nan 0.000 0.471 120 S N 3.011 118.810 115.700 0.164 0.000 2.646 120 S HA 0.489 4.958 4.470 -0.000 0.000 0.276 120 S C 0.009 174.741 174.600 0.219 0.000 1.222 120 S CA -0.777 57.545 58.200 0.203 0.000 1.014 120 S CB 1.047 64.322 63.200 0.126 0.000 0.991 120 S HN 0.585 nan 8.310 nan 0.000 0.533 121 I N 1.137 121.800 120.570 0.154 0.000 2.846 121 I HA 0.576 4.746 4.170 -0.000 0.000 0.307 121 I C -0.467 175.591 176.117 -0.098 0.000 1.053 121 I CA -0.648 60.612 61.300 -0.067 0.000 1.050 121 I CB 2.258 39.973 38.000 -0.476 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.870 121.471 115.700 -0.165 0.000 2.617 122 S HA 0.615 5.085 4.470 -0.000 0.000 0.283 122 S C -0.420 174.175 174.600 -0.008 0.000 1.189 122 S CA -0.783 57.376 58.200 -0.068 0.000 1.036 122 S CB 1.472 64.633 63.200 -0.065 0.000 1.014 122 S HN 0.468 nan 8.310 nan 0.000 0.522 123 I N 1.908 122.520 120.570 0.071 0.000 2.395 123 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 123 I C 0.833 177.049 176.117 0.165 0.000 1.023 123 I CA -0.567 60.793 61.300 0.099 0.000 1.350 123 I CB 0.928 38.979 38.000 0.085 0.000 1.409 123 I HN 0.872 nan 8.210 nan 0.000 0.507 124 A N 5.366 128.270 122.820 0.140 0.000 2.540 124 A HA 0.300 4.620 4.320 -0.000 0.000 0.239 124 A C 0.558 178.100 177.584 -0.070 0.000 1.061 124 A CA 0.017 52.038 52.037 -0.026 0.000 0.758 124 A CB 0.015 18.941 19.000 -0.124 0.000 0.991 124 A HN 0.818 nan 8.150 nan 0.000 0.502 128 c N 2.081 120.574 118.600 -0.178 0.000 2.443 128 c HA 0.497 5.067 4.570 -0.000 0.000 0.369 128 c C -1.975 171.962 174.090 -0.255 0.000 1.241 128 c CA -0.837 55.365 56.329 -0.212 0.000 2.413 128 c CB -0.064 42.347 42.510 -0.165 0.000 2.451 128 c HN 0.572 nan 8.230 nan 0.000 0.595 129 P HA 0.103 nan 4.420 nan 0.000 0.264 129 P C -0.013 177.157 177.300 -0.217 0.000 1.179 129 P CA 0.595 63.454 63.100 -0.402 0.000 0.763 129 P CB 0.323 31.568 31.700 -0.757 0.000 0.806 133 G N 1.303 110.105 108.800 0.002 0.000 2.299 133 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 133 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 133 G C 0.480 175.377 174.900 -0.005 0.000 1.027 133 G CA 0.441 45.541 45.100 0.000 0.000 0.619 133 G HN 1.330 nan 8.290 nan 0.000 0.513 134 N N 1.290 119.980 118.700 -0.016 0.000 2.412 134 N HA 0.276 5.016 4.740 -0.000 0.000 0.254 134 N C 0.038 175.540 175.510 -0.014 0.000 1.232 134 N CA 1.186 54.223 53.050 -0.022 0.000 0.880 134 N CB 0.899 39.359 38.487 -0.043 0.000 1.076 134 N HN 0.395 nan 8.380 nan 0.000 0.458 135 S N 2.951 118.644 115.700 -0.011 0.000 2.438 135 S HA 0.480 4.950 4.470 -0.000 0.000 0.293 135 S C 0.054 174.647 174.600 -0.011 0.000 1.141 135 S CA -0.703 57.493 58.200 -0.006 0.000 1.080 135 S CB -0.124 63.076 63.200 0.000 0.000 0.978 135 S HN 0.552 nan 8.310 nan 0.000 0.479 136 c N 4.131 122.720 118.600 -0.018 0.000 3.082 136 c HA 0.859 5.429 4.570 -0.000 0.000 0.384 136 c C -0.263 173.817 174.090 -0.017 0.000 1.832 136 c CA -1.007 55.308 56.329 -0.023 0.000 1.605 136 c CB 0.227 42.708 42.510 -0.048 0.000 2.303 136 c HN 0.882 nan 8.230 nan 0.000 0.473 137 L N 0.731 121.947 121.223 -0.013 0.000 2.409 137 L HA 0.933 5.273 4.340 -0.000 0.000 0.262 137 L C -0.905 175.969 176.870 0.007 0.000 0.992 137 L CA -0.263 54.582 54.840 0.008 0.000 0.817 137 L CB 1.883 43.966 42.059 0.040 0.000 1.350 137 L HN 0.769 nan 8.230 nan 0.000 0.411 138 V N 2.463 122.391 119.914 0.022 0.000 2.925 138 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 138 V C -1.122 174.994 176.094 0.037 0.000 1.104 138 V CA 0.541 62.870 62.300 0.048 0.000 0.954 138 V CB 2.357 34.230 31.823 0.084 0.000 1.022 138 V HN 1.127 nan 8.190 nan 0.000 0.427 139 S N 3.335 119.052 115.700 0.029 0.000 2.564 139 S HA 1.058 5.528 4.470 -0.000 0.000 0.274 139 S C -0.243 174.289 174.600 -0.115 0.000 1.124 139 S CA -0.182 57.977 58.200 -0.068 0.000 0.869 139 S CB 1.646 64.785 63.200 -0.103 0.000 1.105 139 S HN 2.318 nan 8.310 nan 0.000 0.472 140 G N -0.207 108.442 108.800 -0.252 0.000 2.328 140 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 140 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 140 G C -1.316 173.418 174.900 -0.277 0.000 1.413 140 G CA -0.802 44.156 45.100 -0.238 0.000 0.817 140 G HN 0.651 nan 8.290 nan 0.000 0.546 141 W N 1.157 122.443 121.300 -0.024 0.000 3.223 141 W HA 0.371 5.031 4.660 -0.000 0.000 0.389 141 W C 1.128 177.640 176.519 -0.011 0.000 1.118 141 W CA -0.153 57.172 57.345 -0.034 0.000 1.902 141 W CB 0.800 30.229 29.460 -0.052 0.000 1.094 141 W HN 0.798 nan 8.180 nan 0.000 0.666 142 G N 0.971 109.871 108.800 0.167 0.000 2.683 142 G HA2 0.265 4.225 3.960 -0.000 0.000 0.260 142 G HA3 0.265 4.225 3.960 -0.000 0.000 0.260 142 G C -0.258 174.699 174.900 0.095 0.000 1.238 142 G CA -0.599 44.576 45.100 0.126 0.000 0.934 142 G HN -0.111 nan 8.290 nan 0.000 0.534 143 L N -0.636 120.636 121.223 0.082 0.000 2.529 143 L HA 0.074 4.413 4.340 -0.000 0.000 0.287 143 L C 0.860 177.761 176.870 0.052 0.000 1.241 143 L CA 0.672 55.551 54.840 0.065 0.000 0.857 143 L CB 0.149 42.243 42.059 0.059 0.000 1.113 143 L HN 0.264 nan 8.230 nan 0.000 0.504 144 L N 1.753 123.002 121.223 0.044 0.000 2.416 144 L HA 0.425 4.764 4.340 -0.000 0.000 0.263 144 L C 1.543 178.431 176.870 0.031 0.000 1.065 144 L CA -0.463 54.397 54.840 0.033 0.000 0.798 144 L CB 0.660 42.737 42.059 0.029 0.000 1.267 144 L HN 0.776 nan 8.230 nan 0.000 0.467 145 A N 0.832 123.668 122.820 0.027 0.000 2.032 145 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 145 A C 1.476 179.074 177.584 0.024 0.000 1.165 145 A CA 2.235 54.287 52.037 0.025 0.000 0.645 145 A CB -1.052 17.961 19.000 0.022 0.000 0.807 145 A HN 0.933 nan 8.150 nan 0.000 0.453 146 N N -0.943 117.771 118.700 0.024 0.000 2.383 146 N HA 0.375 5.115 4.740 -0.000 0.000 0.192 146 N C 0.873 176.398 175.510 0.025 0.000 1.141 146 N CA 0.816 53.880 53.050 0.023 0.000 0.851 146 N CB -0.416 38.084 38.487 0.022 0.000 0.976 146 N HN 0.846 nan 8.380 nan 0.000 0.465 151 M N 4.026 123.656 119.600 0.050 0.000 2.211 151 M HA 0.343 4.823 4.480 -0.000 0.000 0.356 151 M C -1.751 174.589 176.300 0.067 0.000 1.216 151 M CA -1.999 53.341 55.300 0.066 0.000 1.134 151 M CB 0.488 33.127 32.600 0.066 0.000 1.564 151 M HN 0.272 nan 8.290 nan 0.000 0.463 152 P HA 0.250 nan 4.420 nan 0.000 0.276 152 P C 0.304 177.665 177.300 0.102 0.000 1.252 152 P CA -0.128 63.018 63.100 0.076 0.000 0.802 152 P CB 0.465 32.199 31.700 0.056 0.000 1.035 153 T N -2.364 112.231 114.554 0.069 0.000 3.044 153 T HA 0.157 4.507 4.350 -0.000 0.000 0.255 153 T C 1.037 175.786 174.700 0.082 0.000 1.073 153 T CA 0.415 62.554 62.100 0.065 0.000 1.125 153 T CB -0.504 68.388 68.868 0.040 0.000 0.908 153 T HN 0.417 nan 8.240 nan 0.000 0.480 154 V N -1.140 118.786 119.914 0.020 0.000 3.126 154 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 154 V C -0.309 175.601 176.094 -0.306 0.000 1.138 154 V CA -1.963 60.235 62.300 -0.170 0.000 1.034 154 V CB 1.410 32.977 31.823 -0.428 0.000 1.075 154 V HN 0.171 nan 8.190 nan 0.000 0.442 155 L N 2.517 123.331 121.223 -0.681 0.000 2.499 155 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 155 L C 0.195 176.740 176.870 -0.543 0.000 1.195 155 L CA 0.937 55.154 54.840 -1.039 0.000 0.882 155 L CB -0.004 41.434 42.059 -1.035 0.000 1.133 155 L HN 0.819 nan 8.230 nan 0.000 0.483 156 Q N 3.876 123.407 119.800 -0.449 0.000 2.214 156 Q HA 0.446 4.786 4.340 -0.000 0.000 0.251 156 Q C -0.863 175.031 176.000 -0.177 0.000 0.936 156 Q CA -0.324 55.346 55.803 -0.222 0.000 0.894 156 Q CB 1.845 30.499 28.738 -0.139 0.000 1.252 156 Q HN 0.759 nan 8.270 nan 0.000 0.448 157 c N 0.482 119.026 118.600 -0.094 0.000 2.779 157 c HA 0.902 5.472 4.570 -0.000 0.000 0.314 157 c C -0.341 173.738 174.090 -0.019 0.000 1.231 157 c CA -0.569 55.730 56.329 -0.050 0.000 1.652 157 c CB 2.178 44.669 42.510 -0.033 0.000 2.198 157 c HN 0.647 nan 8.230 nan 0.000 0.483 158 V N 2.333 122.247 119.914 0.000 0.000 3.236 158 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 158 V C -1.751 174.353 176.094 0.017 0.000 1.491 158 V CA -0.469 61.838 62.300 0.012 0.000 1.037 158 V CB 2.610 34.444 31.823 0.019 0.000 1.160 158 V HN 1.007 nan 8.190 nan 0.000 0.453 159 N N 1.563 120.273 118.700 0.017 0.000 2.399 159 N HA 0.817 5.557 4.740 -0.000 0.000 0.295 159 N C -1.056 174.465 175.510 0.017 0.000 1.048 159 N CA -0.299 52.759 53.050 0.014 0.000 0.886 159 N CB 2.072 40.567 38.487 0.012 0.000 1.185 159 N HN 0.771 nan 8.380 nan 0.000 0.487 160 V N -1.387 118.532 119.914 0.009 0.000 3.049 160 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 160 V C -0.459 175.640 176.094 0.008 0.000 1.148 160 V CA -0.845 61.466 62.300 0.019 0.000 0.990 160 V CB 1.874 33.718 31.823 0.035 0.000 1.039 160 V HN 0.535 nan 8.190 nan 0.000 0.430 161 S N 1.398 117.112 115.700 0.023 0.000 2.593 161 S HA 0.701 5.171 4.470 -0.000 0.000 0.297 161 S C -0.112 174.514 174.600 0.043 0.000 1.112 161 S CA -0.641 57.572 58.200 0.021 0.000 1.043 161 S CB 1.771 64.982 63.200 0.019 0.000 1.054 161 S HN 0.843 nan 8.310 nan 0.000 0.516 162 V N 2.771 122.711 119.914 0.044 0.000 2.673 162 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 162 V C 0.233 176.375 176.094 0.080 0.000 1.046 162 V CA -0.038 62.316 62.300 0.089 0.000 1.126 162 V CB 0.515 32.367 31.823 0.049 0.000 0.934 162 V HN 0.642 nan 8.190 nan 0.000 0.487 163 V N 4.330 124.310 119.914 0.111 0.000 2.713 163 V HA 0.406 4.525 4.120 -0.000 0.000 0.307 163 V C 0.489 176.622 176.094 0.065 0.000 1.052 163 V CA -0.496 61.851 62.300 0.078 0.000 0.967 163 V CB 2.106 33.981 31.823 0.087 0.000 1.019 163 V HN 1.061 nan 8.190 nan 0.000 0.459 164 S N 1.399 117.118 115.700 0.032 0.000 2.579 164 S HA 0.094 4.564 4.470 -0.000 0.000 0.275 164 S C 1.011 175.607 174.600 -0.007 0.000 1.345 164 S CA 0.157 58.364 58.200 0.011 0.000 1.031 164 S CB 0.731 63.928 63.200 -0.005 0.000 0.892 164 S HN 0.856 nan 8.310 nan 0.000 0.529 165 E N 1.019 121.206 120.200 -0.022 0.000 2.070 165 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 165 E C 1.900 178.408 176.600 -0.153 0.000 1.004 165 E CA 1.672 58.025 56.400 -0.079 0.000 0.805 165 E CB -0.207 29.465 29.700 -0.047 0.000 0.744 165 E HN 0.917 nan 8.360 nan 0.000 0.451 166 E N -0.097 120.047 120.200 -0.093 0.000 2.012 166 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 166 E C 2.138 178.684 176.600 -0.089 0.000 1.007 166 E CA 1.818 58.164 56.400 -0.091 0.000 0.816 166 E CB -0.061 29.609 29.700 -0.049 0.000 0.762 166 E HN 0.171 nan 8.360 nan 0.000 0.451 167 V N 0.810 120.694 119.914 -0.049 0.000 2.380 167 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 167 V C 2.590 178.670 176.094 -0.025 0.000 1.063 167 V CA 1.748 64.032 62.300 -0.026 0.000 1.055 167 V CB -0.507 31.316 31.823 0.000 0.000 0.657 167 V HN 0.627 nan 8.190 nan 0.000 0.455 168 c N 0.589 119.153 118.600 -0.060 0.000 2.486 168 c HA -0.082 4.487 4.570 -0.000 0.000 0.279 168 c C 3.336 177.356 174.090 -0.117 0.000 1.302 168 c CA 1.173 57.496 56.329 -0.010 0.000 1.720 168 c CB -0.941 41.541 42.510 -0.047 0.000 2.030 168 c HN 0.757 nan 8.230 nan 0.000 0.490 169 S N 0.517 115.931 115.700 -0.476 0.000 2.399 169 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 169 S C 1.762 176.308 174.600 -0.091 0.000 1.022 169 S CA 1.369 59.243 58.200 -0.543 0.000 0.983 169 S CB -0.518 62.254 63.200 -0.715 0.000 0.803 169 S HN 0.749 nan 8.310 nan 0.000 0.480 170 K N 0.886 121.247 120.400 -0.064 0.000 2.076 170 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 170 K C 2.081 178.687 176.600 0.010 0.000 1.051 170 K CA 0.827 57.108 56.287 -0.010 0.000 0.949 170 K CB -0.375 32.111 32.500 -0.022 0.000 0.726 170 K HN 0.281 nan 8.250 nan 0.000 0.443 171 L N -0.131 121.099 121.223 0.012 0.000 2.265 171 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 171 L C 1.059 177.862 176.870 -0.111 0.000 1.117 171 L CA 1.284 56.094 54.840 -0.050 0.000 0.782 171 L CB 0.073 42.108 42.059 -0.040 0.000 0.914 171 L HN 0.244 nan 8.230 nan 0.000 0.441 172 Y N -2.028 118.315 120.300 0.072 0.000 2.641 172 Y HA 0.143 4.693 4.550 -0.000 0.000 0.248 172 Y C 0.607 176.607 175.900 0.167 0.000 1.170 172 Y CA -1.078 57.109 58.100 0.146 0.000 1.201 172 Y CB 0.357 38.951 38.460 0.224 0.000 1.232 172 Y HN -0.002 nan 8.280 nan 0.000 0.537 173 D N 2.535 123.075 120.400 0.234 0.000 2.488 173 D HA -0.029 4.611 4.640 -0.000 0.000 0.238 173 D C -1.660 174.721 176.300 0.135 0.000 1.138 173 D CA -0.509 53.600 54.000 0.182 0.000 0.873 173 D CB 1.437 42.300 40.800 0.106 0.000 1.183 173 D HN 0.147 nan 8.370 nan 0.000 0.458 174 P HA 0.140 nan 4.420 nan 0.000 0.268 174 P C 1.340 178.724 177.300 0.139 0.000 1.329 174 P CA -0.044 63.131 63.100 0.124 0.000 0.899 174 P CB 0.346 32.089 31.700 0.072 0.000 1.378 175 L N -1.134 120.192 121.223 0.171 0.000 2.478 175 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 175 L C 1.179 178.179 176.870 0.217 0.000 1.140 175 L CA 0.093 55.024 54.840 0.152 0.000 0.842 175 L CB -0.544 41.611 42.059 0.160 0.000 0.953 175 L HN 0.030 nan 8.230 nan 0.000 0.452 176 Y N 0.565 120.984 120.300 0.198 0.000 2.425 176 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 176 Y C 0.042 176.066 175.900 0.207 0.000 1.157 176 Y CA -0.309 57.906 58.100 0.192 0.000 1.372 176 Y CB 0.354 38.918 38.460 0.173 0.000 1.253 176 Y HN 0.042 nan 8.280 nan 0.000 0.536 177 H N 5.749 124.237 119.070 -0.971 0.000 2.946 177 H HA 0.407 4.963 4.556 -0.000 0.000 0.365 177 H C -2.446 172.356 175.328 -0.877 0.000 1.197 177 H CA -2.578 53.053 56.048 -0.696 0.000 1.131 177 H CB 2.528 32.123 29.762 -0.277 0.000 1.849 177 H HN 0.371 nan 8.280 nan 0.000 0.555 178 P HA -0.065 nan 4.420 nan 0.000 0.231 178 P C 0.207 177.269 177.300 -0.397 0.000 1.158 178 P CA 1.481 64.225 63.100 -0.592 0.000 0.763 178 P CB 0.197 31.584 31.700 -0.521 0.000 0.805 179 S N -1.795 113.720 115.700 -0.309 0.000 2.679 179 S HA 0.278 4.748 4.470 -0.000 0.000 0.233 179 S C 0.556 175.266 174.600 0.182 0.000 0.951 179 S CA -0.334 57.926 58.200 0.101 0.000 0.973 179 S CB -1.048 62.446 63.200 0.491 0.000 0.778 179 S HN 0.072 nan 8.310 nan 0.000 0.477 180 M N -0.306 119.323 119.600 0.048 0.000 2.622 180 M HA 0.847 5.327 4.480 -0.000 0.000 0.276 180 M C -1.521 174.920 176.300 0.234 0.000 1.265 180 M CA -1.232 54.122 55.300 0.090 0.000 0.850 180 M CB 1.626 34.205 32.600 -0.034 0.000 1.720 180 M HN 0.134 nan 8.290 nan 0.000 0.465 181 F N -1.364 118.651 119.950 0.108 0.000 2.654 181 F HA 0.838 5.365 4.527 -0.000 0.000 0.308 181 F C -1.598 174.274 175.800 0.121 0.000 1.108 181 F CA -1.060 57.029 58.000 0.148 0.000 0.957 181 F CB 0.837 39.903 39.000 0.109 0.000 1.309 181 F HN 0.763 nan 8.300 nan 0.000 0.446 182 c N 2.107 120.752 118.600 0.075 0.000 2.382 182 c HA 0.983 5.553 4.570 -0.000 0.000 0.363 182 c C 0.248 174.428 174.090 0.149 0.000 1.213 182 c CA 0.110 56.453 56.329 0.024 0.000 2.363 182 c CB 0.704 43.259 42.510 0.074 0.000 2.397 182 c HN 1.140 nan 8.230 nan 0.000 0.573 183 A N 1.146 124.072 122.820 0.176 0.000 2.555 183 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 183 A C -0.116 177.563 177.584 0.159 0.000 1.060 183 A CA 0.498 52.625 52.037 0.150 0.000 0.710 183 A CB 0.637 19.643 19.000 0.009 0.000 1.282 183 A HN 2.558 nan 8.150 nan 0.000 0.399 184 G N 0.837 109.698 108.800 0.102 0.000 2.481 184 G HA2 0.498 4.458 3.960 -0.000 0.000 0.230 184 G HA3 0.498 4.458 3.960 -0.000 0.000 0.230 184 G C 1.360 176.308 174.900 0.080 0.000 1.210 184 G CA 1.280 46.434 45.100 0.089 0.000 0.936 184 G HN 3.007 nan 8.290 nan 0.000 0.583 185 G N -0.354 108.491 108.800 0.075 0.000 2.370 185 G HA2 0.296 4.255 3.960 -0.000 0.000 0.268 185 G HA3 0.296 4.255 3.960 -0.000 0.000 0.268 185 G C 0.847 175.775 174.900 0.045 0.000 1.122 185 G CA 1.346 46.484 45.100 0.063 0.000 0.963 185 G HN 2.893 nan 8.290 nan 0.000 0.500 186 D N -1.508 118.904 120.400 0.020 0.000 3.015 186 D HA -0.363 4.277 4.640 -0.000 0.000 0.211 186 D C 0.906 177.219 176.300 0.022 0.000 1.178 186 D CA 2.165 56.176 54.000 0.019 0.000 0.905 186 D CB -1.500 39.312 40.800 0.019 0.000 1.057 186 D HN 1.567 nan 8.370 nan 0.000 0.375 187 Q N -1.436 118.380 119.800 0.025 0.000 2.457 187 Q HA -0.259 4.081 4.340 -0.000 0.000 0.283 187 Q C -0.752 175.268 176.000 0.032 0.000 1.234 187 Q CA 1.471 57.291 55.803 0.028 0.000 0.877 187 Q CB -1.090 27.662 28.738 0.024 0.000 1.250 187 Q HN 0.596 nan 8.270 nan 0.000 0.481 188 K N 1.001 121.422 120.400 0.036 0.000 2.227 188 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 188 K C -0.390 176.243 176.600 0.056 0.000 1.041 188 K CA -0.405 55.906 56.287 0.040 0.000 0.905 188 K CB 1.287 33.808 32.500 0.035 0.000 1.068 188 K HN 0.124 nan 8.250 nan 0.000 0.470 189 D N 0.331 120.768 120.400 0.061 0.000 2.764 189 D HA 0.140 4.780 4.640 -0.000 0.000 0.293 189 D C -0.988 175.360 176.300 0.080 0.000 1.287 189 D CA -0.414 53.635 54.000 0.082 0.000 0.768 189 D CB 1.118 41.959 40.800 0.067 0.000 1.288 189 D HN 0.339 nan 8.370 nan 0.000 0.426 190 S N -0.360 115.395 115.700 0.092 0.000 2.686 190 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 190 S C -0.326 174.299 174.600 0.042 0.000 1.194 190 S CA -0.619 57.623 58.200 0.070 0.000 0.990 190 S CB 1.308 64.546 63.200 0.063 0.000 1.029 190 S HN 0.688 nan 8.310 nan 0.000 0.560 191 C N 0.418 119.745 119.300 0.046 0.000 3.312 191 C HA 0.449 4.909 4.460 -0.000 0.000 0.332 191 C C -1.312 173.720 174.990 0.070 0.000 1.340 191 C CA -1.022 58.026 59.018 0.051 0.000 1.265 191 C CB 0.573 28.344 27.740 0.052 0.000 1.563 191 C HN 1.003 nan 8.230 nan 0.000 0.471 192 N N 1.410 120.156 118.700 0.077 0.000 2.036 192 N HA 0.326 5.066 4.740 -0.000 0.000 0.288 192 N C 1.014 176.590 175.510 0.110 0.000 1.293 192 N CA 2.299 55.408 53.050 0.099 0.000 0.808 192 N CB 0.110 38.650 38.487 0.089 0.000 1.040 192 N HN 1.466 nan 8.380 nan 0.000 0.489 193 G N 1.126 110.008 108.800 0.136 0.000 2.179 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 193 G C 0.296 175.276 174.900 0.134 0.000 0.990 193 G CA 0.130 45.314 45.100 0.140 0.000 0.646 193 G HN 0.599 nan 8.290 nan 0.000 0.517 194 D N 0.746 121.217 120.400 0.118 0.000 2.398 194 D HA 0.253 4.892 4.640 -0.000 0.000 0.210 194 D C 1.149 177.506 176.300 0.094 0.000 1.094 194 D CA 0.384 54.446 54.000 0.104 0.000 0.839 194 D CB 0.422 41.273 40.800 0.085 0.000 0.963 194 D HN 0.300 nan 8.370 nan 0.000 0.506 195 S N -0.229 115.537 115.700 0.109 0.000 2.558 195 S HA 0.281 4.751 4.470 -0.000 0.000 0.291 195 S C 1.593 176.197 174.600 0.006 0.000 1.306 195 S CA 0.935 59.188 58.200 0.089 0.000 1.056 195 S CB 0.789 64.086 63.200 0.161 0.000 0.836 195 S HN 0.488 nan 8.310 nan 0.000 0.504 196 G N 2.246 111.041 108.800 -0.009 0.000 2.212 196 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.266 196 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.266 196 G C 0.474 175.407 174.900 0.054 0.000 0.978 196 G CA 0.073 45.166 45.100 -0.012 0.000 0.632 196 G HN 1.149 nan 8.290 nan 0.000 0.537 197 G N 0.741 109.593 108.800 0.086 0.000 2.636 197 G HA2 0.516 4.476 3.960 -0.000 0.000 0.246 197 G HA3 0.516 4.476 3.960 -0.000 0.000 0.246 197 G C -1.662 173.327 174.900 0.148 0.000 1.216 197 G CA -0.029 45.142 45.100 0.118 0.000 0.854 197 G HN 0.382 nan 8.290 nan 0.000 0.572 198 P HA 0.295 nan 4.420 nan 0.000 0.282 198 P C -1.038 176.325 177.300 0.106 0.000 1.249 198 P CA -0.547 62.632 63.100 0.132 0.000 0.806 198 P CB 1.944 33.740 31.700 0.161 0.000 0.984 199 L N 4.353 125.609 121.223 0.055 0.000 2.377 199 L HA 0.389 4.729 4.340 -0.000 0.000 0.270 199 L C -0.784 176.064 176.870 -0.037 0.000 0.991 199 L CA -0.703 54.115 54.840 -0.036 0.000 0.851 199 L CB 0.524 42.474 42.059 -0.181 0.000 1.218 199 L HN 0.149 nan 8.230 nan 0.000 0.420 200 I N 3.587 124.131 120.570 -0.043 0.000 2.428 200 I HA 0.358 4.528 4.170 -0.000 0.000 0.296 200 I C -0.206 175.889 176.117 -0.037 0.000 0.985 200 I CA -0.559 60.698 61.300 -0.071 0.000 1.260 200 I CB 1.184 39.130 38.000 -0.089 0.000 1.389 200 I HN 0.614 nan 8.210 nan 0.000 0.484 201 c N 5.403 123.991 118.600 -0.019 0.000 2.660 201 c HA 0.353 4.923 4.570 -0.000 0.000 0.336 201 c C 0.164 174.279 174.090 0.041 0.000 1.058 201 c CA -0.565 55.756 56.329 -0.013 0.000 1.368 201 c CB -0.999 41.475 42.510 -0.060 0.000 1.884 201 c HN 1.021 nan 8.230 nan 0.000 0.454 202 N N 3.631 122.359 118.700 0.048 0.000 2.756 202 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 202 N C 0.355 175.967 175.510 0.170 0.000 1.062 202 N CA 0.987 54.093 53.050 0.094 0.000 0.696 202 N CB -0.919 37.622 38.487 0.089 0.000 0.946 202 N HN 1.541 nan 8.380 nan 0.000 0.548 209 L N 2.574 123.763 121.223 -0.057 0.000 2.407 209 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 209 L C 0.747 177.622 176.870 0.009 0.000 1.110 209 L CA 0.502 55.285 54.840 -0.097 0.000 0.863 209 L CB 0.916 42.912 42.059 -0.105 0.000 1.207 209 L HN 0.804 nan 8.230 nan 0.000 0.454 210 Q N 3.484 123.287 119.800 0.005 0.000 2.259 210 Q HA 0.399 4.739 4.340 -0.000 0.000 0.201 210 Q C 0.486 176.566 176.000 0.133 0.000 0.938 210 Q CA 0.867 56.666 55.803 -0.007 0.000 0.872 210 Q CB 0.522 29.207 28.738 -0.087 0.000 0.971 210 Q HN 0.833 nan 8.270 nan 0.000 0.494 211 G N -1.229 107.703 108.800 0.220 0.000 2.645 211 G HA2 0.562 4.522 3.960 -0.000 0.000 0.292 211 G HA3 0.562 4.522 3.960 -0.000 0.000 0.292 211 G C -1.937 173.123 174.900 0.266 0.000 1.415 211 G CA -0.812 44.505 45.100 0.362 0.000 0.785 211 G HN 0.073 nan 8.290 nan 0.000 0.483 212 L N 0.182 121.578 121.223 0.290 0.000 2.362 212 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 212 L C 0.057 177.074 176.870 0.245 0.000 1.002 212 L CA -1.202 53.774 54.840 0.226 0.000 0.818 212 L CB 2.410 44.546 42.059 0.129 0.000 1.298 212 L HN 0.289 nan 8.230 nan 0.000 0.420 213 V N 1.972 122.007 119.914 0.201 0.000 2.434 213 V HA -0.040 4.080 4.120 -0.000 0.000 0.281 213 V C 0.849 176.921 176.094 -0.036 0.000 1.005 213 V CA 0.760 63.037 62.300 -0.039 0.000 1.089 213 V CB 0.699 32.550 31.823 0.046 0.000 0.978 213 V HN 0.971 nan 8.190 nan 0.000 0.474 214 S N 4.699 120.303 115.700 -0.158 0.000 2.583 214 S HA 0.451 4.921 4.470 -0.000 0.000 0.203 214 S C 0.122 174.837 174.600 0.192 0.000 0.952 214 S CA 0.435 58.695 58.200 0.100 0.000 0.887 214 S CB 0.326 63.555 63.200 0.047 0.000 0.857 214 S HN 0.749 nan 8.310 nan 0.000 0.611 215 F N -1.596 118.250 119.950 -0.172 0.000 2.831 215 F HA 0.789 5.316 4.527 -0.000 0.000 0.318 215 F C -0.450 175.253 175.800 -0.162 0.000 1.174 215 F CA -0.311 57.604 58.000 -0.141 0.000 0.918 215 F CB 0.968 39.892 39.000 -0.126 0.000 1.364 215 F HN 0.429 nan 8.300 nan 0.000 0.475 216 G N 0.779 109.723 108.800 0.239 0.000 2.387 216 G HA2 0.400 4.359 3.960 -0.000 0.000 0.294 216 G HA3 0.400 4.359 3.960 -0.000 0.000 0.294 216 G C -2.189 172.875 174.900 0.273 0.000 1.509 216 G CA -1.327 43.879 45.100 0.176 0.000 0.806 216 G HN 0.766 nan 8.290 nan 0.000 0.546 217 K N -0.470 120.091 120.400 0.269 0.000 2.336 217 K HA 0.544 4.864 4.320 -0.000 0.000 0.262 217 K C 0.365 177.021 176.600 0.094 0.000 0.992 217 K CA 0.537 56.915 56.287 0.152 0.000 0.927 217 K CB 0.962 33.506 32.500 0.074 0.000 0.956 217 K HN 0.812 nan 8.250 nan 0.000 0.495 218 A N 2.338 125.197 122.820 0.065 0.000 2.374 218 A HA 0.522 4.842 4.320 -0.000 0.000 0.317 218 A C -2.038 175.565 177.584 0.033 0.000 1.094 218 A CA -1.406 50.660 52.037 0.048 0.000 0.765 218 A CB 0.643 19.670 19.000 0.045 0.000 1.268 218 A HN 0.623 nan 8.150 nan 0.000 0.438 219 P HA 0.131 nan 4.420 nan 0.000 0.323 219 P C 1.071 178.394 177.300 0.038 0.000 1.435 219 P CA 0.878 63.998 63.100 0.033 0.000 0.853 219 P CB -0.335 31.381 31.700 0.027 0.000 2.066 220 G N -0.455 108.369 108.800 0.040 0.000 2.453 220 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.313 220 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.313 220 G C 0.207 175.126 174.900 0.032 0.000 0.948 220 G CA 0.580 45.702 45.100 0.037 0.000 0.846 220 G HN 0.620 nan 8.290 nan 0.000 0.512 221 Q N -0.906 118.913 119.800 0.031 0.000 2.293 221 Q HA 0.461 4.801 4.340 -0.000 0.000 0.251 221 Q C 0.567 176.581 176.000 0.024 0.000 0.930 221 Q CA -0.815 55.002 55.803 0.024 0.000 0.893 221 Q CB 1.941 30.690 28.738 0.019 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 2.012 121.937 119.914 0.018 0.000 2.599 222 V HA 0.113 4.233 4.120 -0.000 0.000 0.300 222 V C 1.318 177.421 176.094 0.014 0.000 1.034 222 V CA 1.688 63.998 62.300 0.017 0.000 1.115 222 V CB 0.440 32.271 31.823 0.013 0.000 0.934 222 V HN 1.147 nan 8.190 nan 0.000 0.485 223 G N 3.859 112.670 108.800 0.018 0.000 2.179 223 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G C -0.003 174.904 174.900 0.011 0.000 0.977 223 G CA 0.055 45.163 45.100 0.012 0.000 0.641 223 G HN 1.034 nan 8.290 nan 0.000 0.533 224 V N 2.179 122.108 119.914 0.025 0.000 2.327 224 V HA 0.446 4.565 4.120 -0.000 0.000 0.272 224 V C -1.572 174.577 176.094 0.091 0.000 1.019 224 V CA -1.423 60.896 62.300 0.032 0.000 0.814 224 V CB 1.639 33.469 31.823 0.012 0.000 1.040 224 V HN 0.228 nan 8.190 nan 0.000 0.440 225 P HA 0.281 nan 4.420 nan 0.000 0.274 225 P C 0.324 177.706 177.300 0.137 0.000 1.246 225 P CA 0.208 63.394 63.100 0.142 0.000 0.795 225 P CB 1.262 33.050 31.700 0.147 0.000 1.006 226 G N -0.191 108.634 108.800 0.041 0.000 2.476 226 G HA2 0.480 4.440 3.960 -0.000 0.000 0.286 226 G HA3 0.480 4.440 3.960 -0.000 0.000 0.286 226 G C -0.701 173.944 174.900 -0.426 0.000 1.177 226 G CA -0.553 44.443 45.100 -0.174 0.000 0.870 226 G HN 0.339 nan 8.290 nan 0.000 0.528 227 V N 0.558 119.959 119.914 -0.855 0.000 2.532 227 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 227 V C -0.941 174.514 176.094 -1.064 0.000 1.041 227 V CA -0.511 61.165 62.300 -1.040 0.000 0.926 227 V CB 0.861 31.666 31.823 -1.698 0.000 0.992 227 V HN 0.606 nan 8.190 nan 0.000 0.457 228 Y N 0.316 120.204 120.300 -0.686 0.000 2.512 228 Y HA 0.451 5.001 4.550 -0.000 0.000 0.348 228 Y C 0.656 176.341 175.900 -0.358 0.000 0.990 228 Y CA -0.880 56.891 58.100 -0.548 0.000 1.033 228 Y CB 1.916 39.903 38.460 -0.789 0.000 1.259 228 Y HN 0.556 nan 8.280 nan 0.000 0.461 229 T N 1.763 116.366 114.554 0.082 0.000 2.888 229 T HA -0.022 4.328 4.350 -0.000 0.000 0.301 229 T C 0.239 175.194 174.700 0.426 0.000 1.001 229 T CA -0.194 62.028 62.100 0.203 0.000 1.147 229 T CB -0.069 68.888 68.868 0.148 0.000 0.931 229 T HN 0.396 nan 8.240 nan 0.000 0.541 230 N N 3.386 122.383 118.700 0.495 0.000 2.895 230 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 230 N C 1.189 176.913 175.510 0.357 0.000 1.185 230 N CA -0.325 53.031 53.050 0.509 0.000 1.106 230 N CB -0.498 38.205 38.487 0.360 0.000 1.422 230 N HN 0.552 nan 8.380 nan 0.000 0.521 231 L N 0.528 121.966 121.223 0.359 0.000 2.129 231 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 231 L C 2.336 179.318 176.870 0.186 0.000 1.087 231 L CA 0.929 55.972 54.840 0.338 0.000 0.757 231 L CB -0.804 41.398 42.059 0.239 0.000 0.896 231 L HN 0.617 nan 8.230 nan 0.000 0.434 232 c N -1.467 117.161 118.600 0.045 0.000 2.443 232 c HA -0.043 4.527 4.570 -0.000 0.000 0.290 232 c C 2.209 176.241 174.090 -0.096 0.000 1.476 232 c CA -0.070 56.234 56.329 -0.041 0.000 1.772 232 c CB -0.896 41.543 42.510 -0.117 0.000 1.714 232 c HN 0.350 nan 8.230 nan 0.000 0.562 233 K N 0.006 120.289 120.400 -0.196 0.000 2.361 233 K HA 0.222 4.541 4.320 -0.000 0.000 0.194 233 K C 0.243 176.461 176.600 -0.637 0.000 1.032 233 K CA 0.491 56.481 56.287 -0.494 0.000 1.048 233 K CB -0.062 31.974 32.500 -0.774 0.000 0.842 233 K HN 0.644 nan 8.250 nan 0.000 0.526 234 F N 0.852 120.850 119.950 0.080 0.000 2.735 234 F HA 0.079 4.606 4.527 0.000 0.000 0.304 234 F C 1.794 177.719 175.800 0.207 0.000 1.119 234 F CA -0.242 57.858 58.000 0.167 0.000 1.280 234 F CB -0.151 38.955 39.000 0.176 0.000 0.994 234 F HN -0.115 nan 8.300 nan 0.000 0.520 235 T N -2.167 112.521 114.554 0.224 0.000 2.622 235 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 235 T C 1.849 176.640 174.700 0.151 0.000 1.047 235 T CA 1.862 64.057 62.100 0.157 0.000 1.159 235 T CB -0.464 68.448 68.868 0.074 0.000 0.863 235 T HN 0.430 nan 8.240 nan 0.000 0.422 236 E N -0.102 120.181 120.200 0.139 0.000 2.086 236 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 236 E C 1.941 178.639 176.600 0.163 0.000 1.012 236 E CA 1.626 58.098 56.400 0.120 0.000 0.812 236 E CB -0.434 29.332 29.700 0.110 0.000 0.743 236 E HN 0.736 nan 8.360 nan 0.000 0.453 237 W N 1.125 122.483 121.300 0.098 0.000 2.354 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.315 237 W C 1.938 178.463 176.519 0.009 0.000 1.206 237 W CA 1.903 59.297 57.345 0.083 0.000 1.290 237 W CB -0.351 29.236 29.460 0.211 0.000 1.152 237 W HN 0.067 nan 8.180 nan 0.000 0.489 238 I N 0.511 121.209 120.570 0.213 0.000 2.248 238 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 238 I C 2.232 178.151 176.117 -0.330 0.000 1.107 238 I CA 1.778 63.003 61.300 -0.125 0.000 1.373 238 I CB -0.666 37.386 38.000 0.087 0.000 1.055 238 I HN 0.051 nan 8.210 nan 0.000 0.418 239 E N 1.392 121.485 120.200 -0.179 0.000 2.008 239 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 239 E C 2.084 178.529 176.600 -0.258 0.000 0.986 239 E CA 1.264 57.553 56.400 -0.185 0.000 0.807 239 E CB -0.154 29.502 29.700 -0.074 0.000 0.766 239 E HN 0.182 nan 8.360 nan 0.000 0.450 240 K N -0.712 119.556 120.400 -0.219 0.000 2.293 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 240 K C 1.631 178.027 176.600 -0.339 0.000 1.045 240 K CA 1.754 57.911 56.287 -0.218 0.000 0.933 240 K CB -0.097 32.315 32.500 -0.147 0.000 0.736 240 K HN 0.126 nan 8.250 nan 0.000 0.463 241 T N -0.489 113.723 114.554 -0.570 0.000 2.837 241 T HA -0.028 4.322 4.350 -0.000 0.000 0.248 241 T C 1.730 175.995 174.700 -0.724 0.000 1.033 241 T CA 0.902 62.580 62.100 -0.704 0.000 1.150 241 T CB -0.050 68.114 68.868 -1.172 0.000 0.865 241 T HN -0.045 nan 8.240 nan 0.000 0.425 242 V N 1.572 120.914 119.914 -0.953 0.000 2.332 242 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 242 V C 2.461 178.282 176.094 -0.455 0.000 1.055 242 V CA 1.804 63.355 62.300 -1.248 0.000 1.038 242 V CB -0.503 30.663 31.823 -1.095 0.000 0.651 242 V HN 0.341 nan 8.190 nan 0.000 0.450 243 Q N 0.114 119.741 119.800 -0.288 0.000 1.638 243 Q HA 0.235 4.575 4.340 -0.000 0.000 0.436 243 Q C 1.277 177.251 176.000 -0.043 0.000 0.941 243 Q CA 1.272 57.017 55.803 -0.096 0.000 0.899 243 Q CB -0.816 27.875 28.738 -0.078 0.000 0.930 243 Q HN 0.582 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.783 122.820 -0.062 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 244 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486