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 2zf3_1_E DATA FIRST_RESID 4 DATA SEQUENCE REPPLLPARW SSAYVSYWSP MLPDDQLTSG YCWFDYERDI CRIDGLFNPW DATA SEQUENCE SERDTGYRLW MSEVGNAASG RTWKQKVAYG RERTALGEQL CERPLDDETG DATA SEQUENCE PFAELFLPRD VLRRLGARHI GRRVVLGREA DGWRYQRPGK GPSTLYLDAA DATA SEQUENCE SGTPLRMVTG DEASRASLRD FPNVSEAEIP DAVFAA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.390 176.300 0.149 0.000 0.893 4 R CA 0.000 56.214 56.100 0.190 0.000 0.921 4 R CB 0.000 30.360 30.300 0.100 0.000 0.687 5 E N 4.224 124.463 120.200 0.065 0.000 2.052 5 E HA 0.305 4.655 4.350 -0.001 0.000 0.283 5 E C -2.199 174.306 176.600 -0.158 0.000 1.071 5 E CA -2.245 54.137 56.400 -0.031 0.000 0.851 5 E CB 0.907 30.578 29.700 -0.048 0.000 1.066 5 E HN 0.053 nan 8.360 nan 0.000 0.396 6 P HA 0.126 nan 4.420 nan 0.000 0.268 6 P C -2.520 174.403 177.300 -0.628 0.000 1.205 6 P CA -0.999 61.655 63.100 -0.743 0.000 0.771 6 P CB 0.284 31.675 31.700 -0.515 0.000 0.858 7 P HA 0.160 nan 4.420 nan 0.000 0.278 7 P C -0.762 176.293 177.300 -0.408 0.000 1.258 7 P CA -0.349 62.467 63.100 -0.475 0.000 0.811 7 P CB 0.574 32.022 31.700 -0.420 0.000 1.063 8 L N 1.532 122.582 121.223 -0.288 0.000 2.371 8 L HA 0.201 4.540 4.340 -0.001 0.000 0.272 8 L C 0.633 177.356 176.870 -0.245 0.000 1.124 8 L CA -0.375 54.307 54.840 -0.263 0.000 0.816 8 L CB -0.602 41.339 42.059 -0.197 0.000 1.129 8 L HN 0.247 nan 8.230 nan 0.000 0.448 9 L N 4.557 125.620 121.223 -0.266 0.000 2.476 9 L HA 0.251 4.590 4.340 -0.001 0.000 0.264 9 L C -1.840 174.987 176.870 -0.072 0.000 1.224 9 L CA -1.056 53.652 54.840 -0.219 0.000 0.821 9 L CB -0.743 41.194 42.059 -0.204 0.000 1.101 9 L HN 0.511 nan 8.230 nan 0.000 0.488 10 P HA 0.027 nan 4.420 nan 0.000 0.268 10 P C -0.135 177.392 177.300 0.378 0.000 1.208 10 P CA 0.044 63.234 63.100 0.150 0.000 0.777 10 P CB 0.503 32.298 31.700 0.158 0.000 0.875 11 A N 3.627 126.617 122.820 0.283 0.000 1.978 11 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 11 A C 0.878 178.711 177.584 0.415 0.000 1.170 11 A CA 1.469 53.710 52.037 0.340 0.000 0.636 11 A CB -0.617 18.497 19.000 0.189 0.000 0.810 11 A HN 0.699 nan 8.150 nan 0.000 0.448 12 R N -1.653 119.054 120.500 0.345 0.000 2.626 12 R HA 0.554 4.894 4.340 -0.001 0.000 0.274 12 R C -1.263 175.265 176.300 0.380 0.000 1.031 12 R CA -0.779 55.476 56.100 0.258 0.000 0.898 12 R CB 0.937 31.347 30.300 0.183 0.000 1.222 12 R HN 0.658 nan 8.270 nan 0.000 0.455 13 W N 0.541 121.912 121.300 0.119 0.000 3.248 13 W HA 0.620 5.279 4.660 -0.002 0.000 0.311 13 W C -1.823 174.776 176.519 0.134 0.000 1.258 13 W CA -0.957 56.449 57.345 0.103 0.000 1.191 13 W CB 1.238 30.723 29.460 0.042 0.000 1.389 13 W HN 0.898 nan 8.180 nan 0.000 0.561 14 S N 1.046 116.868 115.700 0.205 0.000 2.579 14 S HA 0.817 5.286 4.470 -0.001 0.000 0.272 14 S C -1.251 173.303 174.600 -0.077 0.000 1.141 14 S CA -0.736 57.397 58.200 -0.113 0.000 0.843 14 S CB 2.261 65.400 63.200 -0.101 0.000 1.122 14 S HN 0.953 nan 8.310 nan 0.000 0.468 15 S N -0.232 115.130 115.700 -0.563 0.000 2.578 15 S HA 0.699 5.168 4.470 -0.001 0.000 0.272 15 S C -0.632 173.355 174.600 -1.022 0.000 1.145 15 S CA -0.238 57.712 58.200 -0.417 0.000 0.835 15 S CB 0.968 64.289 63.200 0.202 0.000 1.104 15 S HN 1.795 nan 8.310 nan 0.000 0.458 16 A N 1.846 124.388 122.820 -0.463 0.000 2.406 16 A HA 0.626 4.946 4.320 -0.001 0.000 0.243 16 A C -0.619 176.996 177.584 0.051 0.000 1.082 16 A CA 0.265 52.203 52.037 -0.166 0.000 0.786 16 A CB -0.262 18.770 19.000 0.053 0.000 1.029 16 A HN 1.465 nan 8.150 nan 0.000 0.495 17 Y N -1.669 118.625 120.300 -0.010 0.000 2.553 17 Y HA 0.704 5.253 4.550 -0.001 0.000 0.347 17 Y C -1.085 174.780 175.900 -0.059 0.000 1.019 17 Y CA -1.605 56.467 58.100 -0.047 0.000 1.032 17 Y CB 1.123 39.575 38.460 -0.013 0.000 1.284 17 Y HN 0.394 nan 8.280 nan 0.000 0.466 18 V N 2.487 122.433 119.914 0.052 0.000 2.531 18 V HA 0.567 4.687 4.120 -0.001 0.000 0.301 18 V C -0.727 175.484 176.094 0.195 0.000 1.034 18 V CA -0.585 61.755 62.300 0.066 0.000 0.865 18 V CB 1.473 33.324 31.823 0.047 0.000 0.995 18 V HN 0.882 nan 8.190 nan 0.000 0.424 19 S N 4.623 120.463 115.700 0.235 0.000 2.473 19 S HA 0.895 5.364 4.470 -0.001 0.000 0.307 19 S C -0.988 173.707 174.600 0.159 0.000 1.094 19 S CA -0.359 57.897 58.200 0.093 0.000 1.070 19 S CB 0.878 64.139 63.200 0.101 0.000 1.019 19 S HN 0.784 nan 8.310 nan 0.000 0.480 20 Y N 1.621 121.769 120.300 -0.254 0.000 3.044 20 Y HA 0.876 5.426 4.550 0.000 0.000 0.295 20 Y C -1.935 173.636 175.900 -0.549 0.000 1.754 20 Y CA -1.832 56.157 58.100 -0.185 0.000 1.082 20 Y CB 0.373 38.825 38.460 -0.014 0.000 1.973 20 Y HN 0.568 nan 8.280 nan 0.000 0.427 21 W N -0.198 121.182 121.300 0.133 0.000 3.033 21 W HA 0.709 5.368 4.660 -0.002 0.000 0.336 21 W C -0.915 175.651 176.519 0.077 0.000 1.173 21 W CA -0.839 56.521 57.345 0.025 0.000 1.185 21 W CB 2.364 31.849 29.460 0.042 0.000 1.425 21 W HN 0.507 nan 8.180 nan 0.000 0.536 22 S N 3.303 119.154 115.700 0.252 0.000 2.733 22 S HA 0.541 5.010 4.470 -0.001 0.000 0.294 22 S C -2.566 172.129 174.600 0.158 0.000 1.149 22 S CA -1.604 56.699 58.200 0.173 0.000 1.034 22 S CB 0.814 64.066 63.200 0.087 0.000 1.015 22 S HN 0.132 nan 8.310 nan 0.000 0.486 23 P HA 0.171 nan 4.420 nan 0.000 0.271 23 P C -0.565 176.838 177.300 0.172 0.000 1.233 23 P CA -0.570 62.603 63.100 0.121 0.000 0.789 23 P CB 0.362 32.106 31.700 0.072 0.000 0.951 24 M N 2.471 122.167 119.600 0.161 0.000 2.435 24 M HA 0.177 4.656 4.480 -0.001 0.000 0.344 24 M C -0.800 175.554 176.300 0.089 0.000 1.329 24 M CA -0.723 54.684 55.300 0.177 0.000 1.320 24 M CB -1.211 31.493 32.600 0.175 0.000 1.309 24 M HN 0.073 nan 8.290 nan 0.000 0.451 25 L N 6.972 128.223 121.223 0.046 0.000 2.482 25 L HA 0.211 4.550 4.340 -0.001 0.000 0.273 25 L C -1.077 175.794 176.870 0.002 0.000 1.228 25 L CA -1.210 53.628 54.840 -0.002 0.000 0.827 25 L CB -0.169 41.856 42.059 -0.056 0.000 1.099 25 L HN 0.485 nan 8.230 nan 0.000 0.494 26 P HA -0.123 nan 4.420 nan 0.000 0.223 26 P C 0.365 177.662 177.300 -0.004 0.000 1.144 26 P CA 1.048 64.149 63.100 0.001 0.000 0.783 26 P CB 0.482 32.180 31.700 -0.004 0.000 0.771 27 D N -1.063 119.321 120.400 -0.027 0.000 2.355 27 D HA 0.004 4.643 4.640 -0.001 0.000 0.206 27 D C 0.437 176.712 176.300 -0.043 0.000 1.010 27 D CA 0.284 54.262 54.000 -0.036 0.000 0.875 27 D CB -0.202 40.559 40.800 -0.065 0.000 0.966 27 D HN 0.081 nan 8.370 nan 0.000 0.512 28 D N 1.194 121.557 120.400 -0.062 0.000 2.423 28 D HA 0.040 4.679 4.640 -0.001 0.000 0.238 28 D C 0.444 176.805 176.300 0.101 0.000 1.142 28 D CA 0.511 54.476 54.000 -0.057 0.000 0.884 28 D CB 0.753 41.528 40.800 -0.043 0.000 1.199 28 D HN 0.006 nan 8.370 nan 0.000 0.438 29 Q N 0.767 120.687 119.800 0.200 0.000 2.306 29 Q HA 0.418 4.758 4.340 -0.001 0.000 0.265 29 Q C -0.662 175.507 176.000 0.281 0.000 1.022 29 Q CA -0.960 54.972 55.803 0.214 0.000 0.853 29 Q CB 2.431 31.288 28.738 0.198 0.000 1.327 29 Q HN 0.294 nan 8.270 nan 0.000 0.449 30 L N 2.147 123.482 121.223 0.186 0.000 2.265 30 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 30 L C -0.458 176.484 176.870 0.119 0.000 1.033 30 L CA 0.182 55.115 54.840 0.156 0.000 0.814 30 L CB 1.152 43.243 42.059 0.053 0.000 1.203 30 L HN 0.704 nan 8.230 nan 0.000 0.423 31 T N 0.988 115.622 114.554 0.133 0.000 2.907 31 T HA 0.925 5.274 4.350 -0.001 0.000 0.290 31 T C -0.316 174.392 174.700 0.012 0.000 1.066 31 T CA -0.282 61.873 62.100 0.092 0.000 1.012 31 T CB 1.635 70.591 68.868 0.146 0.000 1.184 31 T HN 0.708 nan 8.240 nan 0.000 0.522 32 S N -1.000 114.647 115.700 -0.089 0.000 2.661 32 S HA 1.014 5.483 4.470 -0.001 0.000 0.285 32 S C -0.082 174.217 174.600 -0.502 0.000 1.138 32 S CA -0.411 57.597 58.200 -0.321 0.000 0.855 32 S CB 1.589 64.678 63.200 -0.185 0.000 1.136 32 S HN 1.716 nan 8.310 nan 0.000 0.484 33 G N -0.588 107.665 108.800 -0.910 0.000 2.428 33 G HA2 0.515 4.474 3.960 -0.001 0.000 0.305 33 G HA3 0.515 4.474 3.960 -0.001 0.000 0.305 33 G C -2.545 172.133 174.900 -0.370 0.000 1.260 33 G CA -0.593 44.163 45.100 -0.574 0.000 0.853 33 G HN 0.792 nan 8.290 nan 0.000 0.480 34 Y N -0.534 119.715 120.300 -0.085 0.000 2.524 34 Y HA 0.597 5.146 4.550 -0.002 0.000 0.347 34 Y C 0.180 176.037 175.900 -0.073 0.000 1.005 34 Y CA -0.712 57.295 58.100 -0.156 0.000 1.025 34 Y CB 2.162 40.385 38.460 -0.395 0.000 1.275 34 Y HN 1.079 nan 8.280 nan 0.000 0.460 35 C N 2.124 121.116 119.300 -0.514 0.000 2.994 35 C HA 0.740 5.200 4.460 -0.001 0.000 0.305 35 C C -1.796 172.864 174.990 -0.549 0.000 1.251 35 C CA -0.989 57.868 59.018 -0.268 0.000 1.478 35 C CB 1.478 29.214 27.740 -0.006 0.000 1.922 35 C HN 0.869 nan 8.230 nan 0.000 0.472 36 W N 1.186 122.280 121.300 -0.344 0.000 2.957 36 W HA 0.599 5.258 4.660 -0.000 0.000 0.336 36 W C -1.851 174.284 176.519 -0.639 0.000 1.087 36 W CA -0.672 56.480 57.345 -0.321 0.000 1.235 36 W CB 2.092 31.464 29.460 -0.145 0.000 1.399 36 W HN 0.622 nan 8.180 nan 0.000 0.480 37 F N 2.170 121.860 119.950 -0.433 0.000 2.499 37 F HA 0.182 4.708 4.527 -0.002 0.000 0.333 37 F C 0.007 175.480 175.800 -0.545 0.000 1.138 37 F CA -0.557 57.050 58.000 -0.655 0.000 0.945 37 F CB 1.501 39.763 39.000 -1.231 0.000 1.181 37 F HN 0.022 nan 8.300 nan 0.000 0.435 38 D N 3.130 123.365 120.400 -0.275 0.000 2.446 38 D HA 0.165 4.805 4.640 -0.001 0.000 0.251 38 D C 0.062 176.243 176.300 -0.199 0.000 1.137 38 D CA -0.288 53.615 54.000 -0.162 0.000 0.890 38 D CB 0.576 41.376 40.800 -0.000 0.000 1.071 38 D HN 0.392 nan 8.370 nan 0.000 0.528 39 Y N 1.326 121.679 120.300 0.087 0.000 2.516 39 Y HA 0.031 4.580 4.550 -0.001 0.000 0.291 39 Y C 2.221 178.135 175.900 0.024 0.000 1.131 39 Y CA 0.335 58.472 58.100 0.061 0.000 1.281 39 Y CB 0.180 38.694 38.460 0.090 0.000 1.013 39 Y HN 0.407 nan 8.280 nan 0.000 0.554 40 E N 0.447 120.734 120.200 0.145 0.000 2.028 40 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 40 E C 2.044 178.659 176.600 0.025 0.000 0.988 40 E CA 0.890 57.338 56.400 0.081 0.000 0.799 40 E CB -0.056 29.688 29.700 0.074 0.000 0.755 40 E HN 0.465 nan 8.360 nan 0.000 0.447 41 R N 0.425 120.910 120.500 -0.025 0.000 2.193 41 R HA -0.078 4.261 4.340 -0.001 0.000 0.213 41 R C 0.208 176.435 176.300 -0.122 0.000 1.055 41 R CA 0.669 56.713 56.100 -0.093 0.000 0.995 41 R CB 0.019 30.213 30.300 -0.176 0.000 0.893 41 R HN 0.061 nan 8.270 nan 0.000 0.459 42 D N 0.078 120.424 120.400 -0.089 0.000 2.739 42 D HA -0.148 4.492 4.640 -0.001 0.000 0.240 42 D C -1.205 175.000 176.300 -0.159 0.000 1.114 42 D CA 0.742 54.715 54.000 -0.045 0.000 0.695 42 D CB -1.125 39.675 40.800 -0.001 0.000 1.078 42 D HN 0.244 nan 8.370 nan 0.000 0.434 43 I N -0.516 119.829 120.570 -0.376 0.000 2.769 43 I HA 0.545 4.714 4.170 -0.001 0.000 0.298 43 I C 0.537 176.246 176.117 -0.680 0.000 1.128 43 I CA -1.024 59.906 61.300 -0.616 0.000 1.031 43 I CB 2.115 39.472 38.000 -1.072 0.000 1.235 43 I HN 0.320 nan 8.210 nan 0.000 0.423 44 C N 3.455 122.491 119.300 -0.440 0.000 2.971 44 C HA 0.921 5.380 4.460 -0.001 0.000 0.310 44 C C -0.598 174.361 174.990 -0.052 0.000 1.285 44 C CA -0.813 57.999 59.018 -0.342 0.000 1.593 44 C CB 2.245 29.692 27.740 -0.489 0.000 2.076 44 C HN 1.039 nan 8.230 nan 0.000 0.472 45 R N 1.211 121.729 120.500 0.029 0.000 2.584 45 R HA 0.811 5.150 4.340 -0.001 0.000 0.276 45 R C -2.003 174.446 176.300 0.248 0.000 1.046 45 R CA -0.590 55.637 56.100 0.211 0.000 0.906 45 R CB 1.418 31.846 30.300 0.213 0.000 1.215 45 R HN 0.934 nan 8.270 nan 0.000 0.449 46 I N 2.976 123.685 120.570 0.231 0.000 2.499 46 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 46 I C -1.281 174.974 176.117 0.229 0.000 1.048 46 I CA -0.948 60.476 61.300 0.207 0.000 1.062 46 I CB 2.358 40.343 38.000 -0.025 0.000 1.238 46 I HN 0.504 nan 8.210 nan 0.000 0.426 47 D N 4.886 125.510 120.400 0.373 0.000 2.425 47 D HA 0.751 5.390 4.640 -0.001 0.000 0.240 47 D C -0.021 176.468 176.300 0.314 0.000 1.080 47 D CA 0.066 54.242 54.000 0.294 0.000 0.836 47 D CB 2.153 43.279 40.800 0.544 0.000 1.125 47 D HN 0.840 nan 8.370 nan 0.000 0.525 48 G N 0.687 109.541 108.800 0.090 0.000 2.338 48 G HA2 0.292 4.251 3.960 -0.001 0.000 0.295 48 G HA3 0.292 4.251 3.960 -0.001 0.000 0.295 48 G C -1.642 173.325 174.900 0.111 0.000 1.461 48 G CA -0.981 44.256 45.100 0.228 0.000 0.817 48 G HN 0.253 nan 8.290 nan 0.000 0.556 49 L N 0.928 122.314 121.223 0.272 0.000 2.534 49 L HA 0.317 4.656 4.340 -0.001 0.000 0.271 49 L C 0.555 177.551 176.870 0.210 0.000 1.178 49 L CA -0.340 54.650 54.840 0.250 0.000 0.907 49 L CB -0.155 42.039 42.059 0.226 0.000 1.164 49 L HN 0.458 nan 8.230 nan 0.000 0.482 50 F N 5.054 125.025 119.950 0.034 0.000 2.578 50 F HA 0.129 4.656 4.527 -0.001 0.000 0.376 50 F C 0.698 176.633 175.800 0.224 0.000 1.085 50 F CA 0.463 58.501 58.000 0.062 0.000 1.260 50 F CB 0.234 39.195 39.000 -0.064 0.000 1.095 50 F HN 0.532 nan 8.300 nan 0.000 0.573 51 N N 7.150 125.677 118.700 -0.289 0.000 2.480 51 N HA 0.392 5.131 4.740 -0.001 0.000 0.289 51 N C -2.996 172.470 175.510 -0.074 0.000 1.073 51 N CA -1.733 51.340 53.050 0.037 0.000 0.885 51 N CB 1.902 40.460 38.487 0.118 0.000 1.421 51 N HN 0.244 nan 8.380 nan 0.000 0.503 52 P HA 0.350 nan 4.420 nan 0.000 0.286 52 P C -0.952 176.663 177.300 0.526 0.000 1.261 52 P CA -0.478 62.858 63.100 0.393 0.000 0.821 52 P CB 1.190 33.016 31.700 0.209 0.000 1.013 53 W N 2.430 123.859 121.300 0.215 0.000 2.934 53 W HA 0.211 4.870 4.660 -0.002 0.000 0.333 53 W C -1.205 175.343 176.519 0.048 0.000 1.035 53 W CA -0.576 56.882 57.345 0.187 0.000 1.256 53 W CB 2.246 31.874 29.460 0.280 0.000 1.306 53 W HN 0.304 nan 8.180 nan 0.000 0.430 54 S N 3.155 118.604 115.700 -0.419 0.000 2.405 54 S HA -0.002 4.467 4.470 -0.001 0.000 0.291 54 S C 1.060 175.473 174.600 -0.310 0.000 1.137 54 S CA 0.273 58.295 58.200 -0.298 0.000 1.061 54 S CB 0.930 63.947 63.200 -0.304 0.000 1.001 54 S HN 0.664 nan 8.310 nan 0.000 0.507 55 E N 4.935 125.106 120.200 -0.049 0.000 2.204 55 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 55 E C 1.938 178.515 176.600 -0.038 0.000 0.989 55 E CA 0.739 57.148 56.400 0.015 0.000 0.824 55 E CB 0.090 29.863 29.700 0.121 0.000 0.756 55 E HN 0.592 nan 8.360 nan 0.000 0.477 56 R N 0.974 121.437 120.500 -0.062 0.000 2.082 56 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 56 R C 1.883 178.127 176.300 -0.092 0.000 1.136 56 R CA 1.697 57.761 56.100 -0.061 0.000 0.935 56 R CB -0.712 29.550 30.300 -0.064 0.000 0.842 56 R HN 0.387 nan 8.270 nan 0.000 0.430 57 D N -0.095 120.209 120.400 -0.160 0.000 2.103 57 D HA -0.145 4.495 4.640 -0.001 0.000 0.190 57 D C 1.882 178.082 176.300 -0.167 0.000 0.997 57 D CA 2.435 56.324 54.000 -0.185 0.000 0.833 57 D CB -0.295 40.335 40.800 -0.283 0.000 0.961 57 D HN 0.395 nan 8.370 nan 0.000 0.447 58 T N -3.456 110.944 114.554 -0.256 0.000 3.051 58 T HA 0.314 4.663 4.350 -0.001 0.000 0.255 58 T C 1.664 176.355 174.700 -0.016 0.000 1.085 58 T CA 1.024 62.987 62.100 -0.228 0.000 1.109 58 T CB 0.641 69.151 68.868 -0.596 0.000 0.921 58 T HN 0.296 nan 8.240 nan 0.000 0.488 59 G N 1.168 109.974 108.800 0.011 0.000 2.141 59 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.242 59 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.242 59 G C -0.061 175.025 174.900 0.310 0.000 0.982 59 G CA 0.372 45.567 45.100 0.158 0.000 0.662 59 G HN 1.195 nan 8.290 nan 0.000 0.527 60 Y N -2.419 118.023 120.300 0.236 0.000 2.641 60 Y HA 0.791 5.340 4.550 -0.001 0.000 0.333 60 Y C -0.403 175.749 175.900 0.420 0.000 1.174 60 Y CA -1.976 56.288 58.100 0.273 0.000 1.057 60 Y CB 0.725 39.313 38.460 0.213 0.000 1.322 60 Y HN 0.151 nan 8.280 nan 0.000 0.457 61 R N 1.776 122.567 120.500 0.486 0.000 2.486 61 R HA 0.655 4.994 4.340 -0.001 0.000 0.286 61 R C -1.547 174.946 176.300 0.322 0.000 0.999 61 R CA -1.155 55.186 56.100 0.402 0.000 0.993 61 R CB 2.142 32.637 30.300 0.325 0.000 1.084 61 R HN 0.777 nan 8.270 nan 0.000 0.487 62 L N 2.212 123.395 121.223 -0.066 0.000 2.313 62 L HA 0.415 4.754 4.340 -0.001 0.000 0.283 62 L C -1.341 175.589 176.870 0.099 0.000 1.013 62 L CA -0.450 54.309 54.840 -0.135 0.000 0.816 62 L CB 1.210 42.735 42.059 -0.890 0.000 1.236 62 L HN 0.647 nan 8.230 nan 0.000 0.419 63 W N 7.447 128.800 121.300 0.089 0.000 2.417 63 W HA 0.664 5.323 4.660 -0.002 0.000 0.317 63 W C -0.999 175.547 176.519 0.045 0.000 1.121 63 W CA -0.797 56.615 57.345 0.113 0.000 1.208 63 W CB 1.258 30.838 29.460 0.199 0.000 1.253 63 W HN 0.654 nan 8.180 nan 0.000 0.533 64 M N 5.979 124.947 119.600 -1.052 0.000 2.433 64 M HA 0.352 4.831 4.480 -0.001 0.000 0.290 64 M C -1.404 174.118 176.300 -1.296 0.000 1.173 64 M CA -0.436 54.250 55.300 -1.022 0.000 0.905 64 M CB 2.105 34.448 32.600 -0.428 0.000 1.692 64 M HN 0.348 nan 8.290 nan 0.000 0.462 65 S N 3.242 118.317 115.700 -1.043 0.000 2.456 65 S HA 0.457 4.926 4.470 -0.001 0.000 0.316 65 S C -1.252 173.229 174.600 -0.198 0.000 1.089 65 S CA -0.493 57.460 58.200 -0.412 0.000 1.101 65 S CB 1.011 64.166 63.200 -0.074 0.000 0.995 65 S HN 0.812 nan 8.310 nan 0.000 0.468 66 E N 3.992 124.173 120.200 -0.032 0.000 2.210 66 E HA 0.569 4.918 4.350 -0.001 0.000 0.266 66 E C -1.573 175.119 176.600 0.153 0.000 0.883 66 E CA -0.815 55.614 56.400 0.048 0.000 0.761 66 E CB 1.577 31.332 29.700 0.092 0.000 1.156 66 E HN 0.465 nan 8.360 nan 0.000 0.412 67 V N 3.982 124.006 119.914 0.184 0.000 2.313 67 V HA 0.496 4.615 4.120 -0.001 0.000 0.278 67 V C 0.312 176.285 176.094 -0.202 0.000 1.017 67 V CA -0.521 61.830 62.300 0.083 0.000 0.823 67 V CB 1.374 33.291 31.823 0.157 0.000 1.010 67 V HN 0.756 nan 8.190 nan 0.000 0.443 68 G N 3.092 111.578 108.800 -0.523 0.000 2.377 68 G HA2 0.314 4.273 3.960 -0.001 0.000 0.316 68 G HA3 0.314 4.273 3.960 -0.001 0.000 0.316 68 G C -0.328 174.079 174.900 -0.822 0.000 1.115 68 G CA -0.410 43.803 45.100 -1.479 0.000 0.952 68 G HN 0.526 nan 8.290 nan 0.000 0.441 69 N N 2.278 120.694 118.700 -0.474 0.000 2.527 69 N HA 0.340 5.079 4.740 -0.001 0.000 0.236 69 N C 0.974 176.523 175.510 0.065 0.000 0.999 69 N CA -0.321 52.627 53.050 -0.171 0.000 0.935 69 N CB 1.653 40.053 38.487 -0.145 0.000 1.132 69 N HN 0.347 nan 8.380 nan 0.000 0.511 70 A N 3.164 126.067 122.820 0.138 0.000 2.123 70 A HA 0.160 4.479 4.320 -0.001 0.000 0.214 70 A C 1.915 179.533 177.584 0.056 0.000 1.152 70 A CA 1.085 53.221 52.037 0.164 0.000 0.728 70 A CB -0.202 18.874 19.000 0.126 0.000 0.814 70 A HN 0.670 nan 8.150 nan 0.000 0.464 71 A N 0.491 123.317 122.820 0.009 0.000 1.898 71 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 71 A C 2.409 179.992 177.584 -0.002 0.000 1.181 71 A CA 2.060 54.092 52.037 -0.008 0.000 0.620 71 A CB -0.690 18.288 19.000 -0.036 0.000 0.819 71 A HN 0.923 nan 8.150 nan 0.000 0.442 72 S N -2.017 113.682 115.700 -0.001 0.000 2.528 72 S HA 0.368 4.837 4.470 -0.001 0.000 0.219 72 S C 1.395 176.015 174.600 0.033 0.000 0.985 72 S CA 1.038 59.242 58.200 0.006 0.000 0.914 72 S CB -0.301 62.894 63.200 -0.008 0.000 0.776 72 S HN 1.933 nan 8.310 nan 0.000 0.526 73 G N 1.789 110.627 108.800 0.065 0.000 2.198 73 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.260 73 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.260 73 G C -0.148 174.831 174.900 0.132 0.000 1.025 73 G CA -0.015 45.144 45.100 0.099 0.000 0.769 73 G HN 0.520 nan 8.290 nan 0.000 0.507 74 R N -0.613 119.960 120.500 0.123 0.000 2.686 74 R HA 0.740 5.079 4.340 -0.001 0.000 0.283 74 R C -0.519 175.792 176.300 0.020 0.000 0.978 74 R CA -0.386 55.771 56.100 0.094 0.000 0.897 74 R CB 1.570 31.902 30.300 0.054 0.000 1.192 74 R HN 0.225 nan 8.270 nan 0.000 0.457 75 T N 0.588 115.158 114.554 0.027 0.000 2.918 75 T HA 0.616 4.965 4.350 -0.001 0.000 0.286 75 T C -1.557 173.192 174.700 0.082 0.000 1.026 75 T CA -0.505 61.533 62.100 -0.104 0.000 1.031 75 T CB 1.044 69.832 68.868 -0.133 0.000 1.046 75 T HN 0.524 nan 8.240 nan 0.000 0.479 76 W N 3.802 125.024 121.300 -0.130 0.000 2.839 76 W HA 0.657 5.316 4.660 -0.002 0.000 0.334 76 W C -1.401 175.081 176.519 -0.061 0.000 1.064 76 W CA -0.713 56.589 57.345 -0.071 0.000 1.236 76 W CB 1.156 30.575 29.460 -0.068 0.000 1.405 76 W HN 0.564 nan 8.180 nan 0.000 0.478 77 K N 4.693 124.656 120.400 -0.729 0.000 2.426 77 K HA 0.251 4.570 4.320 -0.001 0.000 0.254 77 K C -0.997 174.938 176.600 -1.109 0.000 0.936 77 K CA -0.982 54.875 56.287 -0.717 0.000 0.801 77 K CB 2.420 34.701 32.500 -0.366 0.000 1.139 77 K HN 0.523 nan 8.250 nan 0.000 0.424 78 Q N 3.444 122.619 119.800 -1.042 0.000 2.293 78 Q HA 0.324 4.663 4.340 -0.001 0.000 0.261 78 Q C -1.326 174.476 176.000 -0.330 0.000 0.960 78 Q CA -0.598 54.815 55.803 -0.649 0.000 0.882 78 Q CB 1.160 29.662 28.738 -0.395 0.000 1.275 78 Q HN 0.442 nan 8.270 nan 0.000 0.445 79 K N 2.234 122.537 120.400 -0.161 0.000 2.422 79 K HA 0.636 4.956 4.320 -0.001 0.000 0.251 79 K C -1.573 175.066 176.600 0.065 0.000 0.933 79 K CA -0.805 55.431 56.287 -0.085 0.000 0.798 79 K CB 2.552 34.941 32.500 -0.186 0.000 1.238 79 K HN 0.383 nan 8.250 nan 0.000 0.428 80 V N 1.392 121.423 119.914 0.195 0.000 2.638 80 V HA 0.568 4.687 4.120 -0.001 0.000 0.306 80 V C -0.767 175.317 176.094 -0.017 0.000 1.052 80 V CA -1.020 61.326 62.300 0.078 0.000 0.885 80 V CB 1.770 33.688 31.823 0.158 0.000 0.999 80 V HN 0.928 nan 8.190 nan 0.000 0.424 81 A N 3.808 126.481 122.820 -0.245 0.000 2.301 81 A HA 0.818 5.137 4.320 -0.001 0.000 0.312 81 A C -1.323 176.043 177.584 -0.364 0.000 1.182 81 A CA -0.238 51.648 52.037 -0.251 0.000 0.826 81 A CB 0.379 19.065 19.000 -0.524 0.000 1.134 81 A HN 0.782 nan 8.150 nan 0.000 0.501 82 Y N 1.260 121.629 120.300 0.115 0.000 2.526 82 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 82 Y C 0.879 176.891 175.900 0.186 0.000 0.995 82 Y CA -0.277 57.894 58.100 0.119 0.000 1.304 82 Y CB 1.885 40.414 38.460 0.115 0.000 1.096 82 Y HN 0.815 nan 8.280 nan 0.000 0.499 83 G N 2.730 111.667 108.800 0.228 0.000 2.343 83 G HA2 0.484 4.443 3.960 -0.001 0.000 0.319 83 G HA3 0.484 4.443 3.960 -0.001 0.000 0.319 83 G C -0.799 174.207 174.900 0.177 0.000 1.126 83 G CA -0.918 44.328 45.100 0.242 0.000 0.889 83 G HN 0.542 nan 8.290 nan 0.000 0.457 84 R N 1.115 121.716 120.500 0.169 0.000 2.442 84 R HA 0.314 4.653 4.340 -0.001 0.000 0.291 84 R C -0.328 176.029 176.300 0.095 0.000 1.069 84 R CA 0.071 56.244 56.100 0.121 0.000 1.022 84 R CB 0.549 30.913 30.300 0.107 0.000 0.976 84 R HN 0.595 nan 8.270 nan 0.000 0.443 85 E N 3.089 123.333 120.200 0.074 0.000 2.274 85 E HA 0.141 4.490 4.350 -0.001 0.000 0.269 85 E C -1.324 175.304 176.600 0.045 0.000 0.891 85 E CA -0.786 55.648 56.400 0.058 0.000 0.784 85 E CB 1.177 30.908 29.700 0.053 0.000 1.225 85 E HN 0.434 nan 8.360 nan 0.000 0.412 86 R N 3.064 123.587 120.500 0.039 0.000 2.267 86 R HA 0.296 4.635 4.340 -0.001 0.000 0.319 86 R C -0.926 175.390 176.300 0.026 0.000 1.067 86 R CA 0.521 56.640 56.100 0.031 0.000 0.936 86 R CB 0.726 31.042 30.300 0.027 0.000 1.006 86 R HN 0.502 nan 8.270 nan 0.000 0.452 87 T N 2.219 116.787 114.554 0.024 0.000 2.864 87 T HA 0.364 4.713 4.350 -0.001 0.000 0.289 87 T C 0.874 175.584 174.700 0.017 0.000 1.082 87 T CA -0.280 61.832 62.100 0.019 0.000 1.009 87 T CB 1.700 70.580 68.868 0.019 0.000 1.234 87 T HN 0.596 nan 8.240 nan 0.000 0.526 88 A N 0.731 123.559 122.820 0.014 0.000 1.969 88 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 88 A C 1.977 179.568 177.584 0.012 0.000 1.169 88 A CA 1.498 53.543 52.037 0.012 0.000 0.635 88 A CB -1.021 17.985 19.000 0.010 0.000 0.810 88 A HN 0.818 nan 8.150 nan 0.000 0.445 89 L N -3.635 117.595 121.223 0.013 0.000 2.627 89 L HA 0.519 4.858 4.340 -0.001 0.000 0.233 89 L C 0.745 177.624 176.870 0.015 0.000 1.144 89 L CA 0.332 55.179 54.840 0.013 0.000 0.892 89 L CB -0.663 41.403 42.059 0.012 0.000 1.039 89 L HN 0.566 nan 8.230 nan 0.000 0.442 90 G N 0.134 108.944 108.800 0.016 0.000 2.434 90 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.671 90 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.671 90 G C -1.175 173.739 174.900 0.024 0.000 1.280 90 G CA -0.651 44.460 45.100 0.019 0.000 0.975 90 G HN 0.278 nan 8.290 nan 0.000 0.510 91 E N 0.561 120.778 120.200 0.027 0.000 2.373 91 E HA 0.501 4.850 4.350 -0.001 0.000 0.267 91 E C 0.157 176.781 176.600 0.039 0.000 1.032 91 E CA 0.150 56.571 56.400 0.035 0.000 0.889 91 E CB 0.617 30.340 29.700 0.039 0.000 0.984 91 E HN 0.426 nan 8.360 nan 0.000 0.425 92 Q N 2.089 121.917 119.800 0.046 0.000 2.375 92 Q HA 0.341 4.680 4.340 -0.001 0.000 0.271 92 Q C -1.027 175.016 176.000 0.072 0.000 1.074 92 Q CA -1.133 54.701 55.803 0.052 0.000 0.808 92 Q CB 1.918 30.681 28.738 0.042 0.000 1.327 92 Q HN 0.355 nan 8.270 nan 0.000 0.441 93 L N 1.311 122.588 121.223 0.090 0.000 2.331 93 L HA 0.203 4.543 4.340 -0.001 0.000 0.278 93 L C -0.149 176.787 176.870 0.110 0.000 1.106 93 L CA -0.198 54.721 54.840 0.132 0.000 0.824 93 L CB 0.822 42.993 42.059 0.187 0.000 1.142 93 L HN 0.766 nan 8.230 nan 0.000 0.443 94 C N 5.717 125.071 119.300 0.090 0.000 2.239 94 C HA 0.357 4.816 4.460 -0.001 0.000 0.323 94 C C 0.206 175.168 174.990 -0.047 0.000 1.205 94 C CA -0.831 58.203 59.018 0.027 0.000 1.584 94 C CB -0.359 27.393 27.740 0.019 0.000 2.201 94 C HN 0.816 nan 8.230 nan 0.000 0.475 95 E N 6.010 126.146 120.200 -0.107 0.000 2.259 95 E HA 0.390 4.739 4.350 -0.001 0.000 0.281 95 E C -0.625 175.808 176.600 -0.278 0.000 1.037 95 E CA -0.011 56.176 56.400 -0.355 0.000 0.854 95 E CB 0.647 30.147 29.700 -0.333 0.000 1.051 95 E HN 0.890 nan 8.360 nan 0.000 0.409 96 R N 3.731 124.027 120.500 -0.340 0.000 2.533 96 R HA 0.499 4.838 4.340 -0.001 0.000 0.288 96 R C -2.669 173.489 176.300 -0.237 0.000 1.039 96 R CA -2.037 53.924 56.100 -0.232 0.000 0.909 96 R CB 1.675 31.861 30.300 -0.190 0.000 1.195 96 R HN 0.247 nan 8.270 nan 0.000 0.438 97 P HA 0.115 nan 4.420 nan 0.000 0.274 97 P C -0.721 176.507 177.300 -0.121 0.000 1.231 97 P CA -0.454 62.575 63.100 -0.119 0.000 0.790 97 P CB 0.755 32.414 31.700 -0.068 0.000 0.951 98 L N 1.750 122.906 121.223 -0.112 0.000 2.347 98 L HA 0.446 4.785 4.340 -0.001 0.000 0.268 98 L C 0.661 177.477 176.870 -0.089 0.000 1.019 98 L CA -0.586 54.183 54.840 -0.119 0.000 0.806 98 L CB -0.330 41.639 42.059 -0.151 0.000 1.339 98 L HN 0.279 nan 8.230 nan 0.000 0.463 99 D N -0.128 120.220 120.400 -0.086 0.000 2.382 99 D HA 0.128 4.767 4.640 -0.001 0.000 0.240 99 D C -0.732 175.499 176.300 -0.116 0.000 1.146 99 D CA 0.042 53.999 54.000 -0.072 0.000 0.897 99 D CB 0.406 41.174 40.800 -0.054 0.000 1.197 99 D HN 0.305 nan 8.370 nan 0.000 0.432 100 D N 1.126 121.464 120.400 -0.103 0.000 2.424 100 D HA 0.147 4.786 4.640 -0.001 0.000 0.244 100 D C 0.196 176.385 176.300 -0.186 0.000 1.134 100 D CA 0.162 54.036 54.000 -0.211 0.000 0.881 100 D CB 0.491 41.272 40.800 -0.031 0.000 1.191 100 D HN 0.382 nan 8.370 nan 0.000 0.445 101 E N -0.581 119.444 120.200 -0.293 0.000 2.312 101 E HA 0.696 5.045 4.350 -0.001 0.000 0.267 101 E C -1.090 175.438 176.600 -0.121 0.000 0.894 101 E CA -0.970 55.338 56.400 -0.154 0.000 0.773 101 E CB 1.638 31.270 29.700 -0.114 0.000 1.241 101 E HN 0.305 nan 8.360 nan 0.000 0.432 102 T N -0.895 113.655 114.554 -0.007 0.000 2.893 102 T HA 0.835 5.185 4.350 -0.001 0.000 0.291 102 T C 0.085 174.817 174.700 0.054 0.000 1.028 102 T CA -0.352 61.782 62.100 0.057 0.000 0.995 102 T CB 1.727 70.661 68.868 0.110 0.000 1.051 102 T HN 0.830 nan 8.240 nan 0.000 0.470 103 G N 0.938 109.785 108.800 0.077 0.000 2.606 103 G HA2 0.696 4.655 3.960 -0.001 0.000 0.300 103 G HA3 0.696 4.655 3.960 -0.001 0.000 0.300 103 G C -3.420 171.550 174.900 0.116 0.000 1.360 103 G CA -1.338 43.814 45.100 0.087 0.000 0.783 103 G HN 0.679 nan 8.290 nan 0.000 0.484 104 P HA 0.503 nan 4.420 nan 0.000 0.272 104 P C -1.296 176.136 177.300 0.220 0.000 1.223 104 P CA -0.070 63.106 63.100 0.127 0.000 0.784 104 P CB 0.592 32.339 31.700 0.079 0.000 0.923 105 F N 0.758 120.704 119.950 -0.007 0.000 2.689 105 F HA 0.529 5.055 4.527 -0.001 0.000 0.332 105 F C 0.277 176.049 175.800 -0.047 0.000 1.209 105 F CA -0.540 57.437 58.000 -0.037 0.000 1.028 105 F CB 1.187 40.151 39.000 -0.060 0.000 1.291 105 F HN 0.334 nan 8.300 nan 0.000 0.500 106 A N 3.146 125.701 122.820 -0.443 0.000 1.973 106 A HA 0.411 4.731 4.320 -0.001 0.000 0.210 106 A C -0.011 177.389 177.584 -0.306 0.000 1.200 106 A CA 0.714 52.589 52.037 -0.270 0.000 0.707 106 A CB 0.085 18.965 19.000 -0.201 0.000 0.862 106 A HN 0.572 nan 8.150 nan 0.000 0.461 107 E N -1.496 118.365 120.200 -0.565 0.000 2.392 107 E HA 0.549 4.898 4.350 -0.001 0.000 0.279 107 E C -1.206 175.107 176.600 -0.479 0.000 0.964 107 E CA -0.614 55.578 56.400 -0.347 0.000 0.777 107 E CB 0.822 30.407 29.700 -0.192 0.000 1.249 107 E HN 0.211 nan 8.360 nan 0.000 0.449 108 L N 3.689 124.877 121.223 -0.060 0.000 2.483 108 L HA 0.125 4.465 4.340 -0.001 0.000 0.275 108 L C 1.007 177.969 176.870 0.153 0.000 1.220 108 L CA -0.120 54.811 54.840 0.151 0.000 0.833 108 L CB 0.086 42.380 42.059 0.390 0.000 1.102 108 L HN 0.680 nan 8.230 nan 0.000 0.490 109 F N 1.253 121.515 119.950 0.520 0.000 2.269 109 F HA -0.107 4.420 4.527 -0.001 0.000 0.301 109 F C 0.809 176.787 175.800 0.297 0.000 1.082 109 F CA 0.802 59.041 58.000 0.398 0.000 1.360 109 F CB -0.115 39.162 39.000 0.462 0.000 1.041 109 F HN 0.196 nan 8.300 nan 0.000 0.512 110 L N 1.245 122.740 121.223 0.453 0.000 2.492 110 L HA 0.520 4.859 4.340 -0.001 0.000 0.258 110 L C -2.881 174.094 176.870 0.176 0.000 1.028 110 L CA -2.759 52.170 54.840 0.148 0.000 0.900 110 L CB 0.567 42.569 42.059 -0.095 0.000 1.191 110 L HN -0.302 nan 8.230 nan 0.000 0.459 111 P HA 0.191 nan 4.420 nan 0.000 0.268 111 P C 0.475 177.639 177.300 -0.227 0.000 1.205 111 P CA -0.045 63.069 63.100 0.023 0.000 0.771 111 P CB 0.672 32.342 31.700 -0.050 0.000 0.858 112 R N 2.987 123.092 120.500 -0.659 0.000 2.096 112 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 112 R C 0.821 176.830 176.300 -0.485 0.000 1.127 112 R CA 1.866 57.389 56.100 -0.961 0.000 0.968 112 R CB -0.249 29.212 30.300 -1.398 0.000 0.861 112 R HN 0.552 nan 8.270 nan 0.000 0.440 113 D N 0.109 120.292 120.400 -0.362 0.000 2.358 113 D HA -0.070 4.569 4.640 -0.001 0.000 0.224 113 D C 1.497 177.627 176.300 -0.284 0.000 1.123 113 D CA -0.025 53.804 54.000 -0.285 0.000 0.833 113 D CB 0.148 40.818 40.800 -0.218 0.000 0.946 113 D HN 0.080 nan 8.370 nan 0.000 0.505 114 V N 0.630 120.359 119.914 -0.308 0.000 2.324 114 V HA -0.281 3.838 4.120 -0.001 0.000 0.250 114 V C 2.244 178.030 176.094 -0.515 0.000 1.060 114 V CA 1.657 63.738 62.300 -0.364 0.000 1.042 114 V CB -0.306 31.306 31.823 -0.352 0.000 0.650 114 V HN 0.291 nan 8.190 nan 0.000 0.450 115 L N -0.683 120.238 121.223 -0.503 0.000 2.093 115 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 115 L C 2.817 179.499 176.870 -0.313 0.000 1.085 115 L CA 1.691 56.252 54.840 -0.466 0.000 0.755 115 L CB -0.670 41.115 42.059 -0.456 0.000 0.904 115 L HN 0.245 nan 8.230 nan 0.000 0.435 116 R N -0.116 120.212 120.500 -0.287 0.000 2.073 116 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 116 R C 2.407 178.614 176.300 -0.154 0.000 1.120 116 R CA 0.867 56.845 56.100 -0.203 0.000 0.967 116 R CB -0.293 29.890 30.300 -0.196 0.000 0.862 116 R HN 0.238 nan 8.270 nan 0.000 0.436 117 R N 0.975 121.371 120.500 -0.172 0.000 2.105 117 R HA -0.073 4.266 4.340 -0.001 0.000 0.239 117 R C 1.402 177.642 176.300 -0.101 0.000 1.135 117 R CA 1.258 57.281 56.100 -0.129 0.000 0.967 117 R CB 0.025 30.240 30.300 -0.141 0.000 0.861 117 R HN 0.175 nan 8.270 nan 0.000 0.442 118 L N -0.516 120.630 121.223 -0.129 0.000 2.857 118 L HA 0.332 4.671 4.340 -0.001 0.000 0.249 118 L C 0.467 177.336 176.870 -0.001 0.000 1.172 118 L CA 0.059 54.868 54.840 -0.052 0.000 0.980 118 L CB 1.071 43.111 42.059 -0.033 0.000 1.299 118 L HN 0.364 nan 8.230 nan 0.000 0.535 119 G N 1.657 110.439 108.800 -0.031 0.000 2.367 119 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.295 119 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.295 119 G C 0.345 175.296 174.900 0.086 0.000 1.019 119 G CA 0.183 45.292 45.100 0.015 0.000 1.224 119 G HN 0.489 nan 8.290 nan 0.000 0.510 120 A N 0.994 123.875 122.820 0.102 0.000 2.407 120 A HA 0.727 5.046 4.320 -0.001 0.000 0.248 120 A C 0.959 178.770 177.584 0.378 0.000 1.082 120 A CA 0.477 52.675 52.037 0.269 0.000 0.785 120 A CB 0.310 19.492 19.000 0.304 0.000 1.020 120 A HN 1.452 nan 8.150 nan 0.000 0.489 121 R N 2.087 122.778 120.500 0.320 0.000 2.532 121 R HA 0.410 4.749 4.340 -0.001 0.000 0.295 121 R C -0.452 175.860 176.300 0.020 0.000 0.968 121 R CA -0.642 55.581 56.100 0.205 0.000 0.916 121 R CB 0.923 31.271 30.300 0.080 0.000 1.124 121 R HN 0.841 nan 8.270 nan 0.000 0.463 122 H N 4.378 123.204 119.070 -0.407 0.000 2.819 122 H HA 0.113 4.668 4.556 -0.001 0.000 0.303 122 H C 0.693 175.744 175.328 -0.462 0.000 1.058 122 H CA -0.120 55.382 56.048 -0.911 0.000 1.471 122 H CB 0.921 30.046 29.762 -1.062 0.000 1.480 122 H HN 0.779 nan 8.280 nan 0.000 0.517 123 I N 1.998 122.105 120.570 -0.772 0.000 3.956 123 I HA 0.378 4.547 4.170 -0.001 0.000 0.333 123 I C 0.963 176.761 176.117 -0.532 0.000 1.302 123 I CA 0.223 61.232 61.300 -0.485 0.000 1.122 123 I CB 0.553 38.372 38.000 -0.302 0.000 1.013 123 I HN 0.783 nan 8.210 nan 0.000 0.405 124 G N 1.707 109.907 108.800 -1.000 0.000 2.418 124 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.206 124 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.206 124 G C -0.662 174.010 174.900 -0.380 0.000 1.202 124 G CA -0.725 44.013 45.100 -0.602 0.000 1.061 124 G HN 0.356 nan 8.290 nan 0.000 0.563 125 R N -0.185 120.244 120.500 -0.119 0.000 2.803 125 R HA 0.818 5.157 4.340 -0.001 0.000 0.276 125 R C 0.006 176.315 176.300 0.015 0.000 0.978 125 R CA -0.831 55.267 56.100 -0.004 0.000 0.939 125 R CB 2.283 32.599 30.300 0.027 0.000 1.179 125 R HN 0.767 nan 8.270 nan 0.000 0.472 126 R N 0.970 121.492 120.500 0.036 0.000 2.643 126 R HA 0.266 4.606 4.340 -0.001 0.000 0.269 126 R C -1.384 174.867 176.300 -0.082 0.000 1.037 126 R CA -0.633 55.440 56.100 -0.046 0.000 0.894 126 R CB 1.946 32.172 30.300 -0.123 0.000 1.238 126 R HN 0.368 nan 8.270 nan 0.000 0.459 127 V N 4.100 123.962 119.914 -0.087 0.000 2.446 127 V HA 0.208 4.327 4.120 -0.001 0.000 0.276 127 V C -0.285 175.734 176.094 -0.124 0.000 1.030 127 V CA -0.068 62.187 62.300 -0.076 0.000 1.033 127 V CB 0.916 32.707 31.823 -0.053 0.000 0.993 127 V HN 0.399 nan 8.190 nan 0.000 0.477 128 V N 6.214 126.065 119.914 -0.105 0.000 2.531 128 V HA 0.415 4.535 4.120 -0.001 0.000 0.301 128 V C 0.320 176.390 176.094 -0.039 0.000 1.034 128 V CA -0.798 61.435 62.300 -0.112 0.000 0.865 128 V CB 1.621 33.348 31.823 -0.160 0.000 0.995 128 V HN 0.826 nan 8.190 nan 0.000 0.424 129 L N 4.955 126.161 121.223 -0.028 0.000 3.678 129 L HA -0.271 4.069 4.340 -0.001 0.000 0.425 129 L C 1.477 178.345 176.870 -0.003 0.000 1.240 129 L CA 0.797 55.634 54.840 -0.005 0.000 0.876 129 L CB -1.432 40.637 42.059 0.017 0.000 1.766 129 L HN 1.216 nan 8.230 nan 0.000 0.917 130 G N -0.791 108.001 108.800 -0.014 0.000 2.212 130 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.266 130 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.266 130 G C 0.377 175.275 174.900 -0.003 0.000 0.978 130 G CA 0.684 45.779 45.100 -0.009 0.000 0.632 130 G HN 0.587 nan 8.290 nan 0.000 0.537 131 R N 0.389 120.889 120.500 0.000 0.000 2.604 131 R HA 0.586 4.925 4.340 -0.001 0.000 0.287 131 R C -0.776 175.530 176.300 0.010 0.000 0.970 131 R CA -0.961 55.146 56.100 0.011 0.000 0.946 131 R CB 1.355 31.670 30.300 0.025 0.000 1.127 131 R HN 0.117 nan 8.270 nan 0.000 0.473 132 E N 1.737 121.949 120.200 0.019 0.000 2.081 132 E HA 0.198 4.547 4.350 -0.001 0.000 0.270 132 E C -0.474 176.159 176.600 0.055 0.000 1.180 132 E CA 0.013 56.429 56.400 0.026 0.000 0.926 132 E CB 1.129 30.846 29.700 0.027 0.000 1.035 132 E HN 0.587 nan 8.360 nan 0.000 0.418 133 A N 3.882 126.744 122.820 0.071 0.000 2.325 133 A HA 0.357 4.676 4.320 -0.001 0.000 0.333 133 A C -0.244 177.462 177.584 0.203 0.000 1.155 133 A CA -0.839 51.282 52.037 0.140 0.000 0.814 133 A CB 0.894 19.986 19.000 0.153 0.000 1.206 133 A HN 0.315 nan 8.150 nan 0.000 0.482 134 D N 1.209 121.752 120.400 0.239 0.000 2.308 134 D HA 0.453 5.093 4.640 -0.001 0.000 0.251 134 D C 0.361 176.760 176.300 0.166 0.000 1.127 134 D CA 0.655 54.797 54.000 0.237 0.000 0.876 134 D CB 1.599 42.624 40.800 0.375 0.000 1.176 134 D HN 0.652 nan 8.370 nan 0.000 0.446 135 G N 1.525 110.235 108.800 -0.149 0.000 2.356 135 G HA2 0.436 4.395 3.960 -0.001 0.000 0.322 135 G HA3 0.436 4.395 3.960 -0.001 0.000 0.322 135 G C -1.235 173.322 174.900 -0.572 0.000 1.125 135 G CA -0.714 44.106 45.100 -0.466 0.000 0.885 135 G HN 0.383 nan 8.290 nan 0.000 0.467 136 W N 1.488 122.635 121.300 -0.254 0.000 2.587 136 W HA 0.513 5.172 4.660 -0.002 0.000 0.324 136 W C 0.289 176.776 176.519 -0.053 0.000 1.008 136 W CA -0.935 56.368 57.345 -0.071 0.000 1.265 136 W CB 1.802 31.268 29.460 0.010 0.000 1.328 136 W HN 0.464 nan 8.180 nan 0.000 0.432 137 R N 3.724 124.295 120.500 0.119 0.000 2.346 137 R HA 0.610 4.949 4.340 -0.001 0.000 0.311 137 R C -1.100 175.299 176.300 0.165 0.000 0.983 137 R CA -0.431 55.684 56.100 0.025 0.000 0.880 137 R CB 0.961 31.217 30.300 -0.074 0.000 1.100 137 R HN 0.535 nan 8.270 nan 0.000 0.453 138 Y N 0.196 120.507 120.300 0.019 0.000 2.655 138 Y HA 0.447 4.996 4.550 -0.001 0.000 0.336 138 Y C -1.443 174.463 175.900 0.009 0.000 1.154 138 Y CA -1.375 56.738 58.100 0.022 0.000 1.055 138 Y CB 1.327 39.801 38.460 0.024 0.000 1.295 138 Y HN 0.447 nan 8.280 nan 0.000 0.465 139 Q N 1.512 121.403 119.800 0.151 0.000 2.322 139 Q HA 0.477 4.816 4.340 -0.001 0.000 0.265 139 Q C -1.330 174.754 176.000 0.140 0.000 0.985 139 Q CA -0.637 55.202 55.803 0.061 0.000 0.849 139 Q CB 1.276 30.043 28.738 0.048 0.000 1.274 139 Q HN 0.716 nan 8.270 nan 0.000 0.449 140 R N 5.316 125.867 120.500 0.084 0.000 2.242 140 R HA 0.283 4.622 4.340 -0.001 0.000 0.334 140 R C -2.077 174.261 176.300 0.062 0.000 1.071 140 R CA -1.709 54.455 56.100 0.105 0.000 0.922 140 R CB 0.314 30.667 30.300 0.089 0.000 1.023 140 R HN 0.512 nan 8.270 nan 0.000 0.458 141 P HA -0.072 nan 4.420 nan 0.000 0.262 141 P C 0.596 177.915 177.300 0.032 0.000 1.199 141 P CA 0.691 63.815 63.100 0.040 0.000 0.763 141 P CB 0.734 32.454 31.700 0.034 0.000 0.790 142 G N 3.476 112.292 108.800 0.026 0.000 2.180 142 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.263 142 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.263 142 G C 0.816 175.731 174.900 0.026 0.000 0.989 142 G CA 0.789 45.903 45.100 0.023 0.000 0.692 142 G HN 0.577 nan 8.290 nan 0.000 0.526 143 K N -1.286 119.131 120.400 0.029 0.000 2.412 143 K HA 0.510 4.829 4.320 -0.001 0.000 0.201 143 K C 1.146 177.758 176.600 0.021 0.000 1.275 143 K CA 0.537 56.843 56.287 0.032 0.000 0.910 143 K CB 1.178 33.704 32.500 0.043 0.000 1.346 143 K HN 1.201 nan 8.250 nan 0.000 0.490 144 G N 1.581 110.388 108.800 0.011 0.000 2.362 144 G HA2 0.017 3.976 3.960 -0.001 0.000 0.288 144 G HA3 0.017 3.976 3.960 -0.001 0.000 0.288 144 G C -3.277 171.594 174.900 -0.048 0.000 1.305 144 G CA -1.056 44.038 45.100 -0.010 0.000 0.910 144 G HN -0.184 nan 8.290 nan 0.000 0.518 145 P HA 0.573 nan 4.420 nan 0.000 0.282 145 P C -0.639 176.520 177.300 -0.236 0.000 1.249 145 P CA -0.126 62.885 63.100 -0.147 0.000 0.806 145 P CB 1.831 33.469 31.700 -0.103 0.000 0.984 146 S N 0.438 115.857 115.700 -0.469 0.000 2.599 146 S HA 0.687 5.156 4.470 -0.001 0.000 0.287 146 S C -0.731 173.534 174.600 -0.558 0.000 1.105 146 S CA -0.413 57.456 58.200 -0.552 0.000 0.899 146 S CB 1.623 64.331 63.200 -0.820 0.000 1.100 146 S HN 0.419 nan 8.310 nan 0.000 0.482 147 T N 2.267 116.633 114.554 -0.314 0.000 2.879 147 T HA 0.530 4.880 4.350 -0.001 0.000 0.290 147 T C -1.440 173.170 174.700 -0.150 0.000 0.993 147 T CA -0.436 61.513 62.100 -0.251 0.000 0.975 147 T CB 1.288 69.991 68.868 -0.274 0.000 0.981 147 T HN 0.329 nan 8.240 nan 0.000 0.439 148 L N 3.999 125.183 121.223 -0.065 0.000 2.305 148 L HA 0.575 4.914 4.340 -0.001 0.000 0.284 148 L C -1.622 175.199 176.870 -0.082 0.000 1.013 148 L CA -0.831 54.032 54.840 0.039 0.000 0.819 148 L CB 0.377 42.541 42.059 0.175 0.000 1.227 148 L HN 0.602 nan 8.230 nan 0.000 0.417 149 Y N 5.572 125.953 120.300 0.134 0.000 2.320 149 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 149 Y C -0.318 175.648 175.900 0.110 0.000 1.055 149 Y CA -0.462 57.712 58.100 0.124 0.000 1.143 149 Y CB 1.312 39.813 38.460 0.068 0.000 1.193 149 Y HN 0.394 nan 8.280 nan 0.000 0.477 150 L N 3.249 124.630 121.223 0.263 0.000 2.354 150 L HA 0.286 4.625 4.340 -0.001 0.000 0.269 150 L C -0.260 176.692 176.870 0.137 0.000 1.005 150 L CA -1.167 53.757 54.840 0.140 0.000 0.819 150 L CB 1.572 43.703 42.059 0.121 0.000 1.311 150 L HN 0.608 nan 8.230 nan 0.000 0.423 151 D N 1.645 122.085 120.400 0.065 0.000 2.434 151 D HA 0.047 4.686 4.640 -0.001 0.000 0.252 151 D C 0.713 177.057 176.300 0.073 0.000 1.185 151 D CA 0.411 54.447 54.000 0.061 0.000 0.886 151 D CB 1.596 42.412 40.800 0.027 0.000 1.148 151 D HN 0.685 nan 8.370 nan 0.000 0.483 152 A N 3.948 126.821 122.820 0.088 0.000 2.067 152 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 152 A C 1.945 179.566 177.584 0.061 0.000 1.158 152 A CA 1.565 53.659 52.037 0.095 0.000 0.661 152 A CB -0.085 18.973 19.000 0.096 0.000 0.801 152 A HN 0.646 nan 8.150 nan 0.000 0.452 153 A N -0.278 122.569 122.820 0.045 0.000 1.887 153 A HA 0.097 4.416 4.320 -0.001 0.000 0.212 153 A C 2.366 179.963 177.584 0.021 0.000 1.198 153 A CA 1.805 53.861 52.037 0.031 0.000 0.628 153 A CB -0.528 18.489 19.000 0.029 0.000 0.847 153 A HN 0.924 nan 8.150 nan 0.000 0.449 154 S N -2.605 113.105 115.700 0.016 0.000 2.502 154 S HA 0.403 4.873 4.470 -0.001 0.000 0.215 154 S C 1.422 176.011 174.600 -0.019 0.000 1.009 154 S CA 1.203 59.406 58.200 0.004 0.000 0.908 154 S CB 0.201 63.406 63.200 0.009 0.000 0.801 154 S HN 1.931 nan 8.310 nan 0.000 0.505 155 G N 1.808 110.594 108.800 -0.024 0.000 2.159 155 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.256 155 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.256 155 G C 0.217 175.036 174.900 -0.135 0.000 0.977 155 G CA 0.419 45.480 45.100 -0.065 0.000 0.652 155 G HN 1.249 nan 8.290 nan 0.000 0.531 156 T N -0.036 114.439 114.554 -0.131 0.000 2.913 156 T HA 0.593 4.943 4.350 -0.001 0.000 0.297 156 T C -2.090 172.439 174.700 -0.284 0.000 1.029 156 T CA -1.333 60.617 62.100 -0.250 0.000 1.104 156 T CB 2.193 70.969 68.868 -0.154 0.000 0.964 156 T HN 0.146 nan 8.240 nan 0.000 0.532 157 P HA 0.258 nan 4.420 nan 0.000 0.271 157 P C 0.068 177.334 177.300 -0.056 0.000 1.216 157 P CA -0.413 62.448 63.100 -0.397 0.000 0.776 157 P CB 0.908 32.062 31.700 -0.910 0.000 0.881 158 L N 1.535 122.855 121.223 0.161 0.000 2.547 158 L HA 0.313 4.653 4.340 -0.001 0.000 0.218 158 L C 1.258 178.304 176.870 0.293 0.000 1.048 158 L CA 0.346 55.331 54.840 0.241 0.000 0.859 158 L CB 0.334 42.482 42.059 0.147 0.000 1.128 158 L HN 0.356 nan 8.230 nan 0.000 0.483 159 R N 0.674 121.355 120.500 0.303 0.000 2.515 159 R HA 0.387 4.726 4.340 -0.001 0.000 0.278 159 R C -1.525 174.932 176.300 0.261 0.000 1.107 159 R CA -0.392 55.819 56.100 0.185 0.000 0.945 159 R CB 1.706 32.073 30.300 0.111 0.000 1.219 159 R HN -0.070 nan 8.270 nan 0.000 0.434 160 M N 5.662 125.357 119.600 0.159 0.000 2.088 160 M HA 0.348 4.827 4.480 -0.001 0.000 0.346 160 M C -1.471 174.820 176.300 -0.014 0.000 1.111 160 M CA -0.708 54.676 55.300 0.139 0.000 1.017 160 M CB 1.396 34.135 32.600 0.231 0.000 1.568 160 M HN 0.365 nan 8.290 nan 0.000 0.445 161 V N 4.604 124.517 119.914 -0.002 0.000 2.347 161 V HA 0.388 4.508 4.120 -0.001 0.000 0.280 161 V C -0.170 175.862 176.094 -0.104 0.000 1.021 161 V CA -0.474 61.784 62.300 -0.071 0.000 0.847 161 V CB 1.527 33.352 31.823 0.003 0.000 0.990 161 V HN 0.820 nan 8.190 nan 0.000 0.444 162 T N 4.441 118.916 114.554 -0.132 0.000 2.874 162 T HA 0.713 5.062 4.350 -0.001 0.000 0.321 162 T C 0.394 175.050 174.700 -0.074 0.000 1.075 162 T CA 0.360 62.398 62.100 -0.104 0.000 0.966 162 T CB 0.785 69.601 68.868 -0.086 0.000 1.001 162 T HN 1.395 nan 8.240 nan 0.000 0.476 163 G N 2.839 111.597 108.800 -0.071 0.000 2.434 163 G HA2 0.000 3.960 3.960 -0.001 0.000 0.671 163 G HA3 0.000 3.960 3.960 -0.001 0.000 0.671 163 G C -1.546 173.332 174.900 -0.037 0.000 1.280 163 G CA -1.013 44.069 45.100 -0.030 0.000 0.975 163 G HN 0.620 nan 8.290 nan 0.000 0.510 164 D N -0.039 120.354 120.400 -0.011 0.000 2.317 164 D HA 0.370 5.010 4.640 -0.001 0.000 0.234 164 D C 1.364 177.671 176.300 0.011 0.000 1.112 164 D CA -0.347 53.648 54.000 -0.009 0.000 0.840 164 D CB 1.250 42.047 40.800 -0.005 0.000 1.078 164 D HN 0.472 nan 8.370 nan 0.000 0.486 165 E N 2.170 122.376 120.200 0.010 0.000 2.265 165 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 165 E C 0.928 177.547 176.600 0.031 0.000 0.996 165 E CA 0.447 56.861 56.400 0.023 0.000 0.832 165 E CB 0.216 29.930 29.700 0.024 0.000 0.756 165 E HN 0.509 nan 8.360 nan 0.000 0.491 166 A N 0.030 122.863 122.820 0.022 0.000 2.370 166 A HA 0.147 4.466 4.320 -0.001 0.000 0.238 166 A C 1.444 179.041 177.584 0.022 0.000 1.289 166 A CA 0.403 52.452 52.037 0.021 0.000 0.885 166 A CB 0.250 19.257 19.000 0.012 0.000 0.961 166 A HN 0.117 nan 8.150 nan 0.000 0.499 167 S N -1.018 114.700 115.700 0.030 0.000 4.193 167 S HA 0.360 4.829 4.470 -0.001 0.000 0.211 167 S C 0.044 174.673 174.600 0.047 0.000 1.162 167 S CA -0.072 58.146 58.200 0.030 0.000 1.039 167 S CB 0.635 63.847 63.200 0.021 0.000 1.371 167 S HN 0.339 nan 8.310 nan 0.000 0.550 168 R N 0.704 121.243 120.500 0.065 0.000 2.647 168 R HA 0.621 4.960 4.340 -0.001 0.000 0.260 168 R C -1.994 174.384 176.300 0.130 0.000 1.154 168 R CA 0.313 56.484 56.100 0.117 0.000 1.029 168 R CB 1.490 31.855 30.300 0.109 0.000 1.262 168 R HN 0.464 nan 8.270 nan 0.000 0.437 169 A N 1.508 124.427 122.820 0.166 0.000 2.520 169 A HA 0.574 4.893 4.320 -0.001 0.000 0.298 169 A C -0.641 176.927 177.584 -0.027 0.000 1.051 169 A CA -0.571 51.504 52.037 0.063 0.000 0.690 169 A CB 1.712 20.702 19.000 -0.016 0.000 1.281 169 A HN 0.643 nan 8.150 nan 0.000 0.402 170 S N 1.100 116.598 115.700 -0.337 0.000 2.562 170 S HA 0.741 5.210 4.470 -0.001 0.000 0.275 170 S C -0.625 173.577 174.600 -0.663 0.000 1.281 170 S CA -0.311 57.301 58.200 -0.980 0.000 1.045 170 S CB 0.537 63.017 63.200 -1.200 0.000 0.962 170 S HN 0.619 nan 8.310 nan 0.000 0.503 171 L N 2.434 123.151 121.223 -0.844 0.000 2.346 171 L HA 0.673 5.012 4.340 -0.001 0.000 0.276 171 L C 0.010 176.418 176.870 -0.770 0.000 1.006 171 L CA -0.395 53.975 54.840 -0.784 0.000 0.817 171 L CB 1.973 43.378 42.059 -1.090 0.000 1.272 171 L HN 0.877 nan 8.230 nan 0.000 0.421 172 R N 1.410 121.592 120.500 -0.531 0.000 2.502 172 R HA 0.566 4.905 4.340 -0.001 0.000 0.300 172 R C -1.636 174.271 176.300 -0.656 0.000 0.984 172 R CA -0.433 55.357 56.100 -0.517 0.000 0.882 172 R CB 1.181 31.195 30.300 -0.477 0.000 1.180 172 R HN 0.496 nan 8.270 nan 0.000 0.444 173 D N 3.526 123.625 120.400 -0.502 0.000 2.198 173 D HA 0.288 4.927 4.640 -0.001 0.000 0.247 173 D C -0.878 175.102 176.300 -0.533 0.000 1.010 173 D CA 0.008 53.772 54.000 -0.393 0.000 0.880 173 D CB 1.064 41.838 40.800 -0.044 0.000 1.209 173 D HN 0.372 nan 8.370 nan 0.000 0.451 174 F N 1.541 121.553 119.950 0.102 0.000 2.564 174 F HA 0.269 4.796 4.527 -0.001 0.000 0.361 174 F C -1.502 174.338 175.800 0.066 0.000 1.161 174 F CA -1.705 56.360 58.000 0.108 0.000 1.198 174 F CB 1.687 40.758 39.000 0.118 0.000 1.424 174 F HN 0.113 nan 8.300 nan 0.000 0.517 175 P HA -0.039 nan 4.420 nan 0.000 0.233 175 P C -0.114 177.251 177.300 0.109 0.000 1.167 175 P CA 0.953 64.117 63.100 0.107 0.000 0.770 175 P CB 0.257 31.995 31.700 0.064 0.000 0.837 176 N N -1.817 116.964 118.700 0.134 0.000 2.620 176 N HA 0.061 4.800 4.740 -0.001 0.000 0.277 176 N C -0.894 174.698 175.510 0.137 0.000 1.726 176 N CA -0.546 52.576 53.050 0.120 0.000 0.840 176 N CB -0.745 37.810 38.487 0.114 0.000 1.379 176 N HN -0.304 nan 8.380 nan 0.000 0.506 177 V N 0.592 120.594 119.914 0.147 0.000 2.617 177 V HA 0.195 4.314 4.120 -0.001 0.000 0.304 177 V C 0.705 176.892 176.094 0.156 0.000 1.040 177 V CA 0.210 62.612 62.300 0.171 0.000 1.149 177 V CB 0.680 32.573 31.823 0.116 0.000 0.914 177 V HN 0.601 nan 8.190 nan 0.000 0.487 178 S N 3.121 118.936 115.700 0.191 0.000 2.513 178 S HA 0.421 4.891 4.470 -0.001 0.000 0.299 178 S C 0.252 174.978 174.600 0.209 0.000 1.087 178 S CA -0.744 57.561 58.200 0.175 0.000 1.012 178 S CB 1.650 64.955 63.200 0.174 0.000 1.044 178 S HN 0.809 nan 8.310 nan 0.000 0.485 179 E N 2.180 122.485 120.200 0.174 0.000 2.451 179 E HA 0.288 4.637 4.350 -0.001 0.000 0.194 179 E C 0.517 177.212 176.600 0.158 0.000 1.027 179 E CA -0.338 56.173 56.400 0.186 0.000 0.914 179 E CB 0.709 30.498 29.700 0.150 0.000 1.054 179 E HN 0.688 nan 8.360 nan 0.000 0.461 180 A N 2.044 124.954 122.820 0.150 0.000 2.346 180 A HA 0.113 4.432 4.320 -0.001 0.000 0.252 180 A C 0.267 177.932 177.584 0.136 0.000 1.089 180 A CA -0.513 51.600 52.037 0.127 0.000 0.797 180 A CB 0.123 19.192 19.000 0.116 0.000 1.047 180 A HN 0.310 nan 8.150 nan 0.000 0.494 181 E N 0.025 120.290 120.200 0.108 0.000 2.502 181 E HA 0.195 4.544 4.350 -0.001 0.000 0.261 181 E C -0.989 175.675 176.600 0.108 0.000 0.974 181 E CA 0.466 56.925 56.400 0.099 0.000 0.936 181 E CB 0.006 29.748 29.700 0.069 0.000 0.926 181 E HN 0.370 nan 8.360 nan 0.000 0.459 182 I N 4.571 125.207 120.570 0.109 0.000 2.330 182 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 182 I C -2.047 174.057 176.117 -0.021 0.000 1.001 182 I CA -2.639 58.696 61.300 0.058 0.000 1.193 182 I CB 1.306 39.360 38.000 0.090 0.000 1.345 182 I HN 0.488 nan 8.210 nan 0.000 0.461 183 P HA 0.050 nan 4.420 nan 0.000 0.269 183 P C 0.190 177.405 177.300 -0.141 0.000 1.209 183 P CA -0.145 62.901 63.100 -0.089 0.000 0.776 183 P CB 0.854 32.493 31.700 -0.101 0.000 0.876 184 D N 1.758 122.123 120.400 -0.059 0.000 2.218 184 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 184 D C 1.813 178.052 176.300 -0.102 0.000 0.976 184 D CA 1.433 55.427 54.000 -0.011 0.000 0.853 184 D CB -0.278 40.529 40.800 0.012 0.000 0.939 184 D HN 0.351 nan 8.370 nan 0.000 0.481 185 A N -0.155 122.569 122.820 -0.160 0.000 1.978 185 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 185 A C 2.453 179.841 177.584 -0.327 0.000 1.170 185 A CA 1.280 53.197 52.037 -0.199 0.000 0.636 185 A CB -0.668 18.234 19.000 -0.164 0.000 0.810 185 A HN 0.195 nan 8.150 nan 0.000 0.448 186 V N -1.570 118.033 119.914 -0.518 0.000 2.453 186 V HA -0.228 3.891 4.120 -0.001 0.000 0.252 186 V C 1.528 177.123 176.094 -0.832 0.000 1.068 186 V CA 1.700 63.466 62.300 -0.890 0.000 1.070 186 V CB -0.884 30.098 31.823 -1.401 0.000 0.664 186 V HN 0.589 nan 8.190 nan 0.000 0.461 187 F N -0.476 119.273 119.950 -0.335 0.000 2.647 187 F HA 0.526 5.052 4.527 -0.001 0.000 0.300 187 F C 1.762 177.399 175.800 -0.273 0.000 1.106 187 F CA -0.124 57.706 58.000 -0.284 0.000 1.313 187 F CB -0.775 38.089 39.000 -0.228 0.000 1.007 187 F HN 0.014 nan 8.300 nan 0.000 0.536 188 A N 0.686 123.402 122.820 -0.173 0.000 1.930 188 A HA 0.322 4.642 4.320 -0.001 0.000 0.217 188 A C 1.685 179.032 177.584 -0.396 0.000 1.175 188 A CA 0.969 52.867 52.037 -0.232 0.000 0.627 188 A CB -0.838 18.023 19.000 -0.231 0.000 0.815 188 A HN 0.591 nan 8.150 nan 0.000 0.443 189 A N 0.000 122.456 122.820 -0.607 0.000 2.254 189 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 189 A CA 0.000 51.280 52.037 -1.262 0.000 0.836 189 A CB 0.000 18.596 19.000 -0.674 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486