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 2zvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTXXXXX XXXXVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 F N 3.981 123.856 119.950 -0.125 0.000 2.547 2 F HA 0.840 5.367 4.527 -0.000 0.000 0.316 2 F C -1.603 174.068 175.800 -0.215 0.000 1.121 2 F CA -0.165 57.715 58.000 -0.199 0.000 0.911 2 F CB 1.530 40.421 39.000 -0.181 0.000 1.179 2 F HN 0.759 nan 8.300 nan 0.000 0.443 3 E N 4.553 124.219 120.200 -0.889 0.000 2.292 3 E HA 0.765 5.115 4.350 -0.000 0.000 0.272 3 E C -2.067 173.939 176.600 -0.989 0.000 0.881 3 E CA -1.116 54.732 56.400 -0.920 0.000 0.754 3 E CB 2.034 31.468 29.700 -0.442 0.000 1.201 3 E HN 0.961 nan 8.360 nan 0.000 0.425 4 A N 4.711 127.021 122.820 -0.850 0.000 2.456 4 A HA 0.442 4.762 4.320 -0.000 0.000 0.288 4 A C -1.152 176.382 177.584 -0.083 0.000 1.042 4 A CA -0.731 51.005 52.037 -0.501 0.000 0.738 4 A CB 1.257 19.840 19.000 -0.695 0.000 1.266 4 A HN 0.602 nan 8.150 nan 0.000 0.407 5 R N 2.473 123.050 120.500 0.129 0.000 2.460 5 R HA 0.752 5.092 4.340 -0.000 0.000 0.303 5 R C -2.014 174.492 176.300 0.345 0.000 0.968 5 R CA -0.645 55.571 56.100 0.193 0.000 0.889 5 R CB 1.254 31.613 30.300 0.098 0.000 1.123 5 R HN 0.597 nan 8.270 nan 0.000 0.455 6 L N 5.440 126.815 121.223 0.253 0.000 2.372 6 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 6 L C 0.245 177.158 176.870 0.073 0.000 0.988 6 L CA -0.272 54.660 54.840 0.154 0.000 0.833 6 L CB 2.175 44.318 42.059 0.141 0.000 1.236 6 L HN 0.627 nan 8.230 nan 0.000 0.410 7 V N 2.632 122.568 119.914 0.037 0.000 2.427 7 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 7 V C 1.003 177.099 176.094 0.003 0.000 1.051 7 V CA 1.168 63.482 62.300 0.024 0.000 1.048 7 V CB -0.402 31.431 31.823 0.016 0.000 0.666 7 V HN 0.718 nan 8.190 nan 0.000 0.456 8 Q N 0.441 120.229 119.800 -0.019 0.000 3.035 8 Q HA 0.295 4.635 4.340 -0.000 0.000 0.354 8 Q C 1.523 177.503 176.000 -0.035 0.000 1.247 8 Q CA 0.326 56.111 55.803 -0.031 0.000 1.068 8 Q CB 0.402 29.115 28.738 -0.042 0.000 1.424 8 Q HN 0.512 nan 8.270 nan 0.000 0.486 9 G N 0.510 109.294 108.800 -0.026 0.000 2.479 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 9 G C 1.482 176.343 174.900 -0.065 0.000 1.115 9 G CA 1.127 46.205 45.100 -0.038 0.000 0.757 9 G HN 0.542 nan 8.290 nan 0.000 0.560 10 S N 0.432 116.095 115.700 -0.061 0.000 2.434 10 S HA -0.294 4.176 4.470 -0.000 0.000 0.250 10 S C 2.294 176.870 174.600 -0.041 0.000 1.102 10 S CA 1.806 59.974 58.200 -0.054 0.000 1.104 10 S CB -0.341 62.835 63.200 -0.040 0.000 0.957 10 S HN 0.438 nan 8.310 nan 0.000 0.456 11 I N 0.222 120.773 120.570 -0.032 0.000 2.193 11 I HA -0.097 4.073 4.170 -0.000 0.000 0.240 11 I C 2.408 178.532 176.117 0.012 0.000 1.084 11 I CA 0.725 62.015 61.300 -0.017 0.000 1.365 11 I CB -0.359 37.621 38.000 -0.033 0.000 1.064 11 I HN 0.310 nan 8.210 nan 0.000 0.410 12 L N 1.225 122.466 121.223 0.030 0.000 1.997 12 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 12 L C 2.453 179.357 176.870 0.057 0.000 1.074 12 L CA 1.942 56.833 54.840 0.085 0.000 0.763 12 L CB -1.088 41.029 42.059 0.096 0.000 0.890 12 L HN 0.193 nan 8.230 nan 0.000 0.434 13 K N -0.486 119.908 120.400 -0.009 0.000 2.032 13 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 13 K C 1.926 178.530 176.600 0.007 0.000 1.054 13 K CA 2.161 58.430 56.287 -0.029 0.000 0.941 13 K CB -0.328 32.126 32.500 -0.077 0.000 0.720 13 K HN 0.395 nan 8.250 nan 0.000 0.449 14 K N 0.651 121.053 120.400 0.005 0.000 2.097 14 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 14 K C 2.232 178.853 176.600 0.035 0.000 1.050 14 K CA 1.228 57.522 56.287 0.011 0.000 0.938 14 K CB -0.277 32.221 32.500 -0.005 0.000 0.718 14 K HN -0.028 nan 8.250 nan 0.000 0.442 15 V N 1.979 121.925 119.914 0.054 0.000 2.287 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 15 V C 2.286 178.444 176.094 0.106 0.000 1.053 15 V CA 1.635 63.982 62.300 0.077 0.000 1.027 15 V CB -0.423 31.469 31.823 0.114 0.000 0.646 15 V HN 0.181 nan 8.190 nan 0.000 0.447 16 L N -0.600 120.700 121.223 0.128 0.000 2.201 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 16 L C 2.539 179.471 176.870 0.104 0.000 1.105 16 L CA 1.543 56.471 54.840 0.147 0.000 0.775 16 L CB -0.535 41.611 42.059 0.145 0.000 0.913 16 L HN 0.270 nan 8.230 nan 0.000 0.440 17 E N -0.447 119.798 120.200 0.075 0.000 2.072 17 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 17 E C 2.257 178.908 176.600 0.084 0.000 0.985 17 E CA 1.181 57.619 56.400 0.063 0.000 0.801 17 E CB -0.218 29.504 29.700 0.037 0.000 0.750 17 E HN 0.473 nan 8.360 nan 0.000 0.452 18 A N 1.259 124.135 122.820 0.093 0.000 1.859 18 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 18 A C 2.386 180.087 177.584 0.194 0.000 1.198 18 A CA 1.707 53.835 52.037 0.152 0.000 0.629 18 A CB -0.957 18.142 19.000 0.166 0.000 0.830 18 A HN 0.243 nan 8.150 nan 0.000 0.446 19 L N -0.448 120.865 121.223 0.149 0.000 2.275 19 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 19 L C 2.554 179.487 176.870 0.105 0.000 1.119 19 L CA 1.630 56.548 54.840 0.130 0.000 0.790 19 L CB -0.326 41.779 42.059 0.077 0.000 0.919 19 L HN 0.555 nan 8.230 nan 0.000 0.443 20 K N 0.113 120.570 120.400 0.094 0.000 2.098 20 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 20 K C 1.046 177.657 176.600 0.019 0.000 1.051 20 K CA 1.281 57.607 56.287 0.065 0.000 0.957 20 K CB 0.055 32.597 32.500 0.071 0.000 0.738 20 K HN 0.191 nan 8.250 nan 0.000 0.447 21 D N 1.088 121.496 120.400 0.014 0.000 2.378 21 D HA -0.073 4.567 4.640 -0.000 0.000 0.227 21 D C 1.536 177.631 176.300 -0.341 0.000 1.012 21 D CA 0.412 54.374 54.000 -0.064 0.000 0.905 21 D CB 0.371 41.222 40.800 0.085 0.000 0.895 21 D HN 0.206 nan 8.370 nan 0.000 0.532 22 L N 0.081 121.171 121.223 -0.221 0.000 2.349 22 L HA 0.250 4.590 4.340 -0.000 0.000 0.200 22 L C 0.397 177.199 176.870 -0.114 0.000 1.064 22 L CA 0.609 55.280 54.840 -0.282 0.000 0.821 22 L CB 0.348 42.438 42.059 0.051 0.000 1.027 22 L HN -0.119 nan 8.230 nan 0.000 0.476 23 I N -2.571 117.988 120.570 -0.018 0.000 2.647 23 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 23 I C 0.232 176.366 176.117 0.029 0.000 1.078 23 I CA -0.557 60.754 61.300 0.019 0.000 1.048 23 I CB 1.891 39.916 38.000 0.041 0.000 1.239 23 I HN 0.168 nan 8.210 nan 0.000 0.421 24 N N 3.484 122.205 118.700 0.036 0.000 2.415 24 N HA 0.025 4.765 4.740 -0.000 0.000 0.174 24 N C -0.216 175.336 175.510 0.070 0.000 1.048 24 N CA -0.106 52.973 53.050 0.048 0.000 0.895 24 N CB 0.597 39.106 38.487 0.037 0.000 1.036 24 N HN 0.873 nan 8.380 nan 0.000 0.449 25 E N 0.549 120.792 120.200 0.071 0.000 2.317 25 E HA 0.763 5.113 4.350 -0.000 0.000 0.270 25 E C -1.422 175.230 176.600 0.086 0.000 0.885 25 E CA -1.244 55.208 56.400 0.088 0.000 0.760 25 E CB 2.625 32.368 29.700 0.072 0.000 1.227 25 E HN 0.149 nan 8.360 nan 0.000 0.434 26 A N 0.850 123.741 122.820 0.119 0.000 2.515 26 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 26 A C -1.720 175.945 177.584 0.134 0.000 1.179 26 A CA -0.685 51.397 52.037 0.074 0.000 0.656 26 A CB 1.716 20.712 19.000 -0.007 0.000 1.306 26 A HN 0.673 nan 8.150 nan 0.000 0.459 27 C N 0.196 119.527 119.300 0.052 0.000 2.383 27 C HA 0.691 5.151 4.460 -0.000 0.000 0.330 27 C C -1.643 173.385 174.990 0.064 0.000 1.168 27 C CA -0.680 58.405 59.018 0.112 0.000 1.374 27 C CB -0.866 26.901 27.740 0.045 0.000 2.014 27 C HN 0.570 nan 8.230 nan 0.000 0.439 28 W N 4.374 125.652 121.300 -0.036 0.000 2.358 28 W HA 0.340 4.999 4.660 -0.000 0.000 0.307 28 W C 0.034 176.499 176.519 -0.090 0.000 1.203 28 W CA -0.082 57.228 57.345 -0.058 0.000 1.279 28 W CB 0.312 29.737 29.460 -0.059 0.000 1.264 28 W HN 0.550 nan 8.180 nan 0.000 0.474 29 D N 3.893 124.321 120.400 0.047 0.000 2.313 29 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 29 D C -0.339 175.942 176.300 -0.032 0.000 1.142 29 D CA -0.043 53.954 54.000 -0.006 0.000 0.847 29 D CB 0.732 41.514 40.800 -0.031 0.000 1.082 29 D HN 0.153 nan 8.370 nan 0.000 0.480 30 I N 2.025 122.542 120.570 -0.088 0.000 2.378 30 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 30 I C 0.545 176.617 176.117 -0.076 0.000 0.992 30 I CA -0.247 60.944 61.300 -0.182 0.000 1.154 30 I CB 1.322 39.011 38.000 -0.518 0.000 1.315 30 I HN 0.321 nan 8.210 nan 0.000 0.448 31 S N 2.617 118.327 115.700 0.018 0.000 2.911 31 S HA 0.431 4.901 4.470 -0.000 0.000 0.319 31 S C 0.458 175.180 174.600 0.203 0.000 1.154 31 S CA -0.027 58.214 58.200 0.068 0.000 0.857 31 S CB 1.389 64.613 63.200 0.039 0.000 1.279 31 S HN 0.493 nan 8.310 nan 0.000 0.593 32 S N 0.433 116.237 115.700 0.174 0.000 2.556 32 S HA 0.137 4.607 4.470 -0.000 0.000 0.216 32 S C 1.578 176.254 174.600 0.127 0.000 0.970 32 S CA 0.431 58.785 58.200 0.257 0.000 0.912 32 S CB -0.241 63.056 63.200 0.161 0.000 0.790 32 S HN 0.962 nan 8.310 nan 0.000 0.504 33 S N 0.850 116.580 115.700 0.050 0.000 2.470 33 S HA 0.571 5.041 4.470 -0.000 0.000 0.222 33 S C 1.101 175.635 174.600 -0.110 0.000 1.024 33 S CA 0.566 58.750 58.200 -0.026 0.000 0.931 33 S CB 0.099 63.294 63.200 -0.009 0.000 0.791 33 S HN 0.886 nan 8.310 nan 0.000 0.513 34 G N 0.078 108.834 108.800 -0.073 0.000 2.534 34 G HA2 0.306 4.266 3.960 -0.000 0.000 0.142 34 G HA3 0.306 4.266 3.960 -0.000 0.000 0.142 34 G C -1.757 173.179 174.900 0.060 0.000 1.178 34 G CA -0.130 44.890 45.100 -0.134 0.000 1.037 34 G HN 0.588 nan 8.290 nan 0.000 0.474 35 V N 2.194 122.158 119.914 0.082 0.000 2.444 35 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 35 V C -0.488 175.620 176.094 0.022 0.000 1.022 35 V CA -0.730 61.631 62.300 0.102 0.000 0.850 35 V CB 1.270 33.252 31.823 0.265 0.000 0.992 35 V HN 0.579 nan 8.190 nan 0.000 0.426 36 N N 4.365 123.044 118.700 -0.036 0.000 2.258 36 N HA 0.693 5.433 4.740 -0.000 0.000 0.299 36 N C -1.570 173.826 175.510 -0.191 0.000 1.047 36 N CA -0.580 52.405 53.050 -0.108 0.000 0.814 36 N CB 3.067 41.508 38.487 -0.077 0.000 1.413 36 N HN 0.505 nan 8.380 nan 0.000 0.478 37 L N 1.605 122.662 121.223 -0.277 0.000 2.436 37 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 37 L C -1.384 175.333 176.870 -0.255 0.000 0.974 37 L CA -0.442 54.179 54.840 -0.365 0.000 0.826 37 L CB 2.258 43.898 42.059 -0.698 0.000 1.291 37 L HN 0.523 nan 8.230 nan 0.000 0.406 38 Q N 3.076 122.754 119.800 -0.204 0.000 2.330 38 Q HA 0.566 4.906 4.340 -0.000 0.000 0.269 38 Q C -1.686 174.223 176.000 -0.152 0.000 1.022 38 Q CA -0.333 55.370 55.803 -0.168 0.000 0.796 38 Q CB 2.232 30.883 28.738 -0.145 0.000 1.271 38 Q HN 0.656 nan 8.270 nan 0.000 0.450 39 S N 3.416 119.034 115.700 -0.136 0.000 2.536 39 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 39 S C -0.828 173.730 174.600 -0.069 0.000 1.134 39 S CA -0.657 57.486 58.200 -0.095 0.000 0.897 39 S CB 1.034 64.189 63.200 -0.076 0.000 1.094 39 S HN 0.655 nan 8.310 nan 0.000 0.473 40 M N 2.760 122.316 119.600 -0.074 0.000 2.368 40 M HA 0.475 4.955 4.480 -0.000 0.000 0.311 40 M C -0.107 176.233 176.300 0.067 0.000 1.168 40 M CA -0.938 54.339 55.300 -0.038 0.000 1.044 40 M CB 0.300 32.782 32.600 -0.196 0.000 1.506 40 M HN 0.668 nan 8.290 nan 0.000 0.475 41 D N 0.204 120.688 120.400 0.140 0.000 2.447 41 D HA 0.108 4.748 4.640 -0.000 0.000 0.265 41 D C 0.893 177.322 176.300 0.214 0.000 1.250 41 D CA -0.476 53.623 54.000 0.165 0.000 1.046 41 D CB 0.264 41.191 40.800 0.212 0.000 1.095 41 D HN 0.699 nan 8.370 nan 0.000 0.555 42 S N -1.577 114.223 115.700 0.167 0.000 2.555 42 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 42 S C 1.381 176.044 174.600 0.105 0.000 0.978 42 S CA 0.699 58.981 58.200 0.136 0.000 0.934 42 S CB -0.835 62.411 63.200 0.076 0.000 0.766 42 S HN 0.510 nan 8.310 nan 0.000 0.533 43 S N -0.046 115.754 115.700 0.166 0.000 2.535 43 S HA 0.212 4.682 4.470 -0.000 0.000 0.214 43 S C 0.394 175.096 174.600 0.170 0.000 0.980 43 S CA -0.086 58.185 58.200 0.119 0.000 0.907 43 S CB -0.973 62.331 63.200 0.174 0.000 0.790 43 S HN 0.732 nan 8.310 nan 0.000 0.510 44 H N -0.773 118.324 119.070 0.044 0.000 2.826 44 H HA -0.111 4.445 4.556 0.000 0.000 0.306 44 H C 0.173 175.503 175.328 0.004 0.000 1.235 44 H CA 0.342 56.404 56.048 0.023 0.000 1.150 44 H CB -1.514 28.261 29.762 0.020 0.000 1.409 44 H HN 0.358 nan 8.280 nan 0.000 0.420 45 V N -0.607 119.355 119.914 0.080 0.000 3.431 45 V HA 0.058 4.178 4.120 -0.000 0.000 0.255 45 V C 0.796 176.848 176.094 -0.070 0.000 1.403 45 V CA 1.165 63.437 62.300 -0.047 0.000 1.101 45 V CB 1.381 33.084 31.823 -0.201 0.000 0.891 45 V HN 0.502 nan 8.190 nan 0.000 0.446 46 S N -0.217 115.486 115.700 0.006 0.000 2.709 46 S HA 0.855 5.325 4.470 -0.000 0.000 0.302 46 S C -1.119 173.581 174.600 0.167 0.000 1.127 46 S CA -0.585 57.722 58.200 0.178 0.000 0.905 46 S CB 2.637 66.088 63.200 0.418 0.000 1.151 46 S HN 0.251 nan 8.310 nan 0.000 0.510 47 L N 0.488 121.827 121.223 0.194 0.000 2.612 47 L HA 0.818 5.158 4.340 -0.000 0.000 0.256 47 L C -1.945 174.973 176.870 0.080 0.000 0.949 47 L CA -0.748 54.136 54.840 0.075 0.000 0.867 47 L CB 1.796 43.830 42.059 -0.042 0.000 1.417 47 L HN 0.847 nan 8.230 nan 0.000 0.414 48 V N 3.434 123.336 119.914 -0.021 0.000 2.789 48 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 48 V C -1.563 174.426 176.094 -0.174 0.000 1.073 48 V CA -0.105 62.103 62.300 -0.155 0.000 0.921 48 V CB 1.976 33.692 31.823 -0.177 0.000 1.009 48 V HN 0.858 nan 8.190 nan 0.000 0.426 49 Q N 5.027 124.718 119.800 -0.181 0.000 2.290 49 Q HA 0.455 4.795 4.340 -0.000 0.000 0.269 49 Q C -2.216 173.733 176.000 -0.084 0.000 1.016 49 Q CA -0.592 55.148 55.803 -0.105 0.000 0.754 49 Q CB 1.858 30.595 28.738 -0.002 0.000 1.247 49 Q HN 0.822 nan 8.270 nan 0.000 0.451 50 L N 3.144 124.271 121.223 -0.159 0.000 2.322 50 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 50 L C -1.177 175.554 176.870 -0.231 0.000 1.014 50 L CA 0.187 54.905 54.840 -0.203 0.000 0.815 50 L CB 2.289 44.170 42.059 -0.297 0.000 1.247 50 L HN 0.532 nan 8.230 nan 0.000 0.421 51 T N 6.304 120.644 114.554 -0.357 0.000 2.937 51 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 51 T C -0.961 173.583 174.700 -0.260 0.000 0.991 51 T CA -0.263 61.625 62.100 -0.354 0.000 0.990 51 T CB 0.790 69.387 68.868 -0.451 0.000 0.991 51 T HN 0.481 nan 8.240 nan 0.000 0.440 52 L N 3.958 125.134 121.223 -0.078 0.000 2.401 52 L HA 0.512 4.852 4.340 -0.000 0.000 0.263 52 L C 0.485 177.414 176.870 0.098 0.000 1.004 52 L CA -0.756 54.106 54.840 0.037 0.000 0.881 52 L CB 1.232 43.427 42.059 0.227 0.000 1.219 52 L HN 0.349 nan 8.230 nan 0.000 0.441 53 R N 0.512 121.004 120.500 -0.014 0.000 2.590 53 R HA 0.055 4.395 4.340 -0.000 0.000 0.274 53 R C 1.493 177.764 176.300 -0.049 0.000 1.061 53 R CA 0.326 56.397 56.100 -0.049 0.000 1.081 53 R CB 1.179 31.442 30.300 -0.061 0.000 0.984 53 R HN 0.755 nan 8.270 nan 0.000 0.448 54 S N 2.198 117.742 115.700 -0.260 0.000 2.365 54 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 54 S C 1.192 175.707 174.600 -0.142 0.000 1.039 54 S CA 1.505 59.351 58.200 -0.591 0.000 1.033 54 S CB -0.241 62.539 63.200 -0.700 0.000 0.887 54 S HN 0.659 nan 8.310 nan 0.000 0.447 55 E N 1.630 121.789 120.200 -0.069 0.000 2.463 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.201 55 E C 1.815 178.420 176.600 0.008 0.000 1.045 55 E CA 0.776 57.173 56.400 -0.006 0.000 0.872 55 E CB -0.691 29.002 29.700 -0.012 0.000 0.797 55 E HN 0.726 nan 8.360 nan 0.000 0.538 56 G N -0.666 108.128 108.800 -0.009 0.000 2.833 56 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 56 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 56 G C -0.056 174.768 174.900 -0.125 0.000 1.139 56 G CA -0.465 44.586 45.100 -0.082 0.000 0.771 56 G HN 0.061 nan 8.290 nan 0.000 0.535 57 F N 1.888 121.857 119.950 0.032 0.000 2.445 57 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 57 F C 0.863 176.726 175.800 0.105 0.000 1.101 57 F CA -0.748 57.321 58.000 0.115 0.000 1.177 57 F CB 1.330 40.495 39.000 0.276 0.000 1.110 57 F HN 0.032 nan 8.300 nan 0.000 0.522 58 D N 0.616 121.139 120.400 0.204 0.000 2.389 58 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 58 D C 0.279 176.672 176.300 0.154 0.000 0.974 58 D CA 1.195 55.277 54.000 0.136 0.000 0.923 58 D CB -0.002 40.851 40.800 0.088 0.000 0.892 58 D HN 0.323 nan 8.370 nan 0.000 0.518 59 T N -0.758 113.930 114.554 0.223 0.000 3.237 59 T HA 0.267 4.617 4.350 -0.000 0.000 0.319 59 T C -1.911 172.925 174.700 0.227 0.000 1.037 59 T CA -0.607 61.594 62.100 0.169 0.000 1.048 59 T CB 0.857 69.772 68.868 0.080 0.000 1.081 59 T HN -0.053 nan 8.240 nan 0.000 0.455 60 Y N 3.321 123.656 120.300 0.058 0.000 2.406 60 Y HA 0.689 5.239 4.550 -0.000 0.000 0.340 60 Y C -0.505 175.397 175.900 0.003 0.000 0.975 60 Y CA -0.932 57.180 58.100 0.019 0.000 1.056 60 Y CB 1.305 39.811 38.460 0.078 0.000 1.210 60 Y HN 0.534 nan 8.280 nan 0.000 0.448 61 R N 4.616 124.871 120.500 -0.408 0.000 2.631 61 R HA 0.376 4.716 4.340 -0.000 0.000 0.289 61 R C -1.826 174.288 176.300 -0.311 0.000 1.303 61 R CA -0.563 55.396 56.100 -0.235 0.000 0.989 61 R CB 1.050 31.257 30.300 -0.156 0.000 1.208 61 R HN 0.669 nan 8.270 nan 0.000 0.461 62 C N 2.712 121.919 119.300 -0.154 0.000 2.273 62 C HA 0.279 4.739 4.460 -0.000 0.000 0.328 62 C C 1.332 176.339 174.990 0.029 0.000 1.275 62 C CA -0.220 58.801 59.018 0.005 0.000 1.704 62 C CB 0.462 28.258 27.740 0.092 0.000 2.326 62 C HN 0.930 nan 8.230 nan 0.000 0.517 63 D N 3.520 123.932 120.400 0.020 0.000 2.214 63 D HA 0.108 4.747 4.640 -0.000 0.000 0.217 63 D C 0.847 177.159 176.300 0.020 0.000 0.973 63 D CA 1.153 55.161 54.000 0.013 0.000 0.880 63 D CB 0.320 41.120 40.800 0.000 0.000 1.031 63 D HN 0.760 nan 8.370 nan 0.000 0.468 64 R N -0.434 120.079 120.500 0.022 0.000 2.888 64 R HA 0.465 4.805 4.340 -0.000 0.000 0.266 64 R C -0.711 175.599 176.300 0.016 0.000 1.020 64 R CA -0.914 55.197 56.100 0.018 0.000 0.963 64 R CB 0.922 31.229 30.300 0.012 0.000 1.197 64 R HN -0.040 nan 8.270 nan 0.000 0.481 65 N N 0.406 119.112 118.700 0.010 0.000 2.467 65 N HA 0.374 5.114 4.740 -0.000 0.000 0.262 65 N C -1.290 174.214 175.510 -0.010 0.000 1.234 65 N CA -0.034 53.016 53.050 -0.001 0.000 0.952 65 N CB 0.527 39.015 38.487 0.002 0.000 1.158 65 N HN 0.245 nan 8.380 nan 0.000 0.463 66 L N 0.697 121.904 121.223 -0.027 0.000 2.710 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 66 L C -1.464 175.386 176.870 -0.034 0.000 0.940 66 L CA -0.306 54.514 54.840 -0.033 0.000 0.944 66 L CB 1.438 43.460 42.059 -0.061 0.000 1.348 66 L HN 0.612 nan 8.230 nan 0.000 0.425 67 A N 5.876 128.692 122.820 -0.007 0.000 2.277 67 A HA 0.765 5.085 4.320 -0.000 0.000 0.318 67 A C -0.564 177.040 177.584 0.034 0.000 1.339 67 A CA -0.371 51.676 52.037 0.016 0.000 0.875 67 A CB 0.419 19.428 19.000 0.016 0.000 1.158 67 A HN 0.652 nan 8.150 nan 0.000 0.514 68 M N 3.114 122.752 119.600 0.063 0.000 2.069 68 M HA 0.285 4.765 4.480 -0.000 0.000 0.349 68 M C 0.822 177.188 176.300 0.109 0.000 1.194 68 M CA -0.149 55.185 55.300 0.056 0.000 1.081 68 M CB 1.394 33.997 32.600 0.004 0.000 1.500 68 M HN 0.786 nan 8.290 nan 0.000 0.438 69 G N 3.458 112.305 108.800 0.079 0.000 2.367 69 G HA2 0.385 4.345 3.960 -0.000 0.000 0.282 69 G HA3 0.385 4.345 3.960 -0.000 0.000 0.282 69 G C -0.480 174.476 174.900 0.094 0.000 1.140 69 G CA -0.247 44.910 45.100 0.095 0.000 1.088 69 G HN 0.540 nan 8.290 nan 0.000 0.431 70 V N 4.269 124.280 119.914 0.162 0.000 2.444 70 V HA 0.171 4.291 4.120 -0.000 0.000 0.294 70 V C 0.209 176.391 176.094 0.146 0.000 1.022 70 V CA -1.410 60.969 62.300 0.132 0.000 0.850 70 V CB 1.597 33.492 31.823 0.119 0.000 0.992 70 V HN 0.735 nan 8.190 nan 0.000 0.426 71 N N 4.097 122.851 118.700 0.089 0.000 2.396 71 N HA 0.044 4.784 4.740 -0.000 0.000 0.287 71 N C 0.986 176.556 175.510 0.099 0.000 1.316 71 N CA 0.297 53.397 53.050 0.082 0.000 0.972 71 N CB 0.578 39.097 38.487 0.052 0.000 1.341 71 N HN 0.639 nan 8.380 nan 0.000 0.487 72 L N 2.273 123.578 121.223 0.137 0.000 2.187 72 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 72 L C 2.162 179.093 176.870 0.101 0.000 1.100 72 L CA 1.139 56.074 54.840 0.158 0.000 0.765 72 L CB -0.366 41.795 42.059 0.171 0.000 0.904 72 L HN 0.445 nan 8.230 nan 0.000 0.437 73 T N -1.506 113.092 114.554 0.073 0.000 2.674 73 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 73 T C 2.184 176.909 174.700 0.042 0.000 1.039 73 T CA 1.650 63.781 62.100 0.052 0.000 1.150 73 T CB -0.154 68.739 68.868 0.041 0.000 0.864 73 T HN 0.247 nan 8.240 nan 0.000 0.427 74 S N 1.033 116.756 115.700 0.039 0.000 2.351 74 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 74 S C 2.073 176.683 174.600 0.017 0.000 1.035 74 S CA 1.361 59.576 58.200 0.026 0.000 1.031 74 S CB -0.485 62.730 63.200 0.024 0.000 0.928 74 S HN 0.388 nan 8.310 nan 0.000 0.433 75 M N 1.117 120.731 119.600 0.024 0.000 2.192 75 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 75 M C 2.241 178.557 176.300 0.027 0.000 1.071 75 M CA 1.681 56.990 55.300 0.014 0.000 1.082 75 M CB -0.239 32.373 32.600 0.021 0.000 1.373 75 M HN 0.421 nan 8.290 nan 0.000 0.408 76 S N 0.095 115.820 115.700 0.041 0.000 2.371 76 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 76 S C 1.619 176.223 174.600 0.008 0.000 1.029 76 S CA 1.134 59.357 58.200 0.038 0.000 0.978 76 S CB -0.153 63.077 63.200 0.050 0.000 0.833 76 S HN 0.550 nan 8.310 nan 0.000 0.466 77 K N 0.330 120.730 120.400 -0.000 0.000 2.442 77 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 77 K C 1.589 178.147 176.600 -0.070 0.000 1.042 77 K CA 0.969 57.245 56.287 -0.019 0.000 0.958 77 K CB -0.129 32.367 32.500 -0.007 0.000 0.766 77 K HN 0.491 nan 8.250 nan 0.000 0.474 78 I N -0.308 120.212 120.570 -0.083 0.000 2.729 78 I HA -0.129 4.041 4.170 -0.000 0.000 0.256 78 I C 1.635 177.722 176.117 -0.050 0.000 1.115 78 I CA 0.449 61.630 61.300 -0.198 0.000 1.446 78 I CB 0.100 37.991 38.000 -0.180 0.000 1.176 78 I HN 0.010 nan 8.210 nan 0.000 0.446 79 L N 0.851 122.082 121.223 0.013 0.000 2.456 79 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 79 L C 2.168 178.965 176.870 -0.123 0.000 1.148 79 L CA 1.275 56.090 54.840 -0.042 0.000 0.825 79 L CB -0.317 41.736 42.059 -0.010 0.000 0.937 79 L HN 0.095 nan 8.230 nan 0.000 0.450 80 K N -1.697 118.659 120.400 -0.073 0.000 2.305 80 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 80 K C 1.798 178.361 176.600 -0.061 0.000 1.047 80 K CA 0.419 56.670 56.287 -0.061 0.000 0.976 80 K CB 0.043 32.526 32.500 -0.030 0.000 0.765 80 K HN 0.293 nan 8.250 nan 0.000 0.474 81 C N 1.034 120.301 119.300 -0.056 0.000 2.576 81 C HA 0.317 4.777 4.460 -0.000 0.000 0.267 81 C C 0.965 175.979 174.990 0.040 0.000 1.364 81 C CA -0.699 58.333 59.018 0.022 0.000 1.723 81 C CB -1.088 26.647 27.740 -0.008 0.000 1.778 81 C HN 0.377 nan 8.230 nan 0.000 0.572 82 A N 0.695 123.350 122.820 -0.275 0.000 2.354 82 A HA 0.567 4.887 4.320 -0.000 0.000 0.269 82 A C 0.738 178.171 177.584 -0.251 0.000 1.109 82 A CA 0.262 51.923 52.037 -0.626 0.000 0.800 82 A CB 0.133 18.418 19.000 -1.192 0.000 1.045 82 A HN 0.476 nan 8.150 nan 0.000 0.489 83 G N 0.428 109.141 108.800 -0.146 0.000 2.572 83 G HA2 0.280 4.240 3.960 -0.000 0.000 0.261 83 G HA3 0.280 4.240 3.960 -0.000 0.000 0.261 83 G C 0.564 175.399 174.900 -0.108 0.000 1.197 83 G CA -0.397 44.659 45.100 -0.073 0.000 0.870 83 G HN 0.700 nan 8.290 nan 0.000 0.548 84 N N -0.121 118.538 118.700 -0.069 0.000 2.244 84 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 84 N C 1.649 177.126 175.510 -0.054 0.000 1.016 84 N CA 0.661 53.672 53.050 -0.066 0.000 0.866 84 N CB 0.200 38.661 38.487 -0.043 0.000 0.980 84 N HN 0.531 nan 8.380 nan 0.000 0.430 85 E N 0.815 120.992 120.200 -0.037 0.000 2.445 85 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 85 E C -0.618 175.971 176.600 -0.018 0.000 1.069 85 E CA 0.075 56.462 56.400 -0.022 0.000 0.871 85 E CB -0.066 29.628 29.700 -0.009 0.000 0.991 85 E HN 0.292 nan 8.360 nan 0.000 0.481 86 D N 0.540 120.917 120.400 -0.040 0.000 2.302 86 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 86 D C 0.287 176.585 176.300 -0.004 0.000 1.094 86 D CA -0.266 53.722 54.000 -0.019 0.000 0.897 86 D CB 1.293 42.059 40.800 -0.056 0.000 1.200 86 D HN -0.025 nan 8.370 nan 0.000 0.429 87 I N 2.708 123.307 120.570 0.048 0.000 2.337 87 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 87 I C 0.123 176.320 176.117 0.133 0.000 1.046 87 I CA -0.180 61.163 61.300 0.072 0.000 1.324 87 I CB 0.399 38.440 38.000 0.068 0.000 1.409 87 I HN 0.084 nan 8.210 nan 0.000 0.494 88 I N 6.398 127.051 120.570 0.140 0.000 2.339 88 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 88 I C -0.165 176.077 176.117 0.209 0.000 0.994 88 I CA -0.327 61.113 61.300 0.233 0.000 1.191 88 I CB 1.520 39.626 38.000 0.177 0.000 1.343 88 I HN 0.487 nan 8.210 nan 0.000 0.458 89 T N 6.713 121.375 114.554 0.179 0.000 2.855 89 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 89 T C -0.145 174.572 174.700 0.028 0.000 1.007 89 T CA -0.634 61.511 62.100 0.074 0.000 1.009 89 T CB 2.094 70.971 68.868 0.016 0.000 0.983 89 T HN 0.286 nan 8.240 nan 0.000 0.455 90 L N 2.326 123.497 121.223 -0.086 0.000 2.313 90 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 90 L C 0.210 176.859 176.870 -0.368 0.000 1.010 90 L CA -1.088 53.665 54.840 -0.146 0.000 0.814 90 L CB 1.607 43.658 42.059 -0.015 0.000 1.304 90 L HN 0.492 nan 8.230 nan 0.000 0.441 91 R N 0.991 121.335 120.500 -0.260 0.000 2.644 91 R HA 0.709 5.049 4.340 -0.000 0.000 0.257 91 R C -1.794 174.450 176.300 -0.093 0.000 1.082 91 R CA -0.781 55.149 56.100 -0.283 0.000 0.927 91 R CB 2.052 32.224 30.300 -0.213 0.000 1.258 91 R HN 0.687 nan 8.270 nan 0.000 0.459 92 A N 2.372 125.170 122.820 -0.036 0.000 2.497 92 A HA 0.401 4.721 4.320 -0.000 0.000 0.280 92 A C -1.014 176.585 177.584 0.025 0.000 1.065 92 A CA -0.645 51.420 52.037 0.047 0.000 0.781 92 A CB 1.328 20.430 19.000 0.170 0.000 1.289 92 A HN 0.654 nan 8.150 nan 0.000 0.415 93 E N 1.022 121.220 120.200 -0.003 0.000 2.442 93 E HA 0.070 4.420 4.350 -0.000 0.000 0.262 93 E C 0.231 176.835 176.600 0.008 0.000 1.004 93 E CA 0.467 56.863 56.400 -0.007 0.000 0.928 93 E CB 0.579 30.271 29.700 -0.014 0.000 0.937 93 E HN 0.533 nan 8.360 nan 0.000 0.446 94 D N 3.504 123.908 120.400 0.007 0.000 2.911 94 D HA -0.066 4.574 4.640 -0.000 0.000 0.233 94 D C -0.242 176.063 176.300 0.009 0.000 1.134 94 D CA 0.485 54.493 54.000 0.014 0.000 1.011 94 D CB -0.559 40.248 40.800 0.012 0.000 1.174 94 D HN 0.569 nan 8.370 nan 0.000 0.440 95 N N -1.039 117.666 118.700 0.009 0.000 2.562 95 N HA -0.134 4.606 4.740 -0.000 0.000 0.322 95 N C 0.151 175.664 175.510 0.004 0.000 0.938 95 N CA 0.130 53.184 53.050 0.006 0.000 1.960 95 N CB -1.020 37.469 38.487 0.003 0.000 1.708 95 N HN 0.100 nan 8.380 nan 0.000 1.608 96 A N 1.365 124.186 122.820 0.000 0.000 2.545 96 A HA -0.100 4.220 4.320 -0.000 0.000 0.251 96 A C -0.167 177.416 177.584 -0.002 0.000 1.021 96 A CA 1.408 53.443 52.037 -0.002 0.000 0.970 96 A CB -0.701 18.295 19.000 -0.007 0.000 0.842 96 A HN 0.484 nan 8.150 nan 0.000 0.430 97 D N 0.878 121.277 120.400 -0.002 0.000 2.848 97 D HA 0.341 4.981 4.640 -0.000 0.000 0.232 97 D C 0.153 176.451 176.300 -0.004 0.000 1.107 97 D CA 1.801 55.801 54.000 -0.000 0.000 1.020 97 D CB -0.140 40.662 40.800 0.002 0.000 1.148 97 D HN 0.614 nan 8.370 nan 0.000 0.453 98 T N 0.641 115.190 114.554 -0.008 0.000 3.705 98 T HA 0.306 4.656 4.350 -0.000 0.000 0.342 98 T C -1.683 173.006 174.700 -0.019 0.000 1.043 98 T CA -0.839 61.252 62.100 -0.014 0.000 1.071 98 T CB 0.237 69.095 68.868 -0.016 0.000 1.124 98 T HN 0.077 nan 8.240 nan 0.000 0.467 99 L N 5.397 126.603 121.223 -0.029 0.000 2.309 99 L HA 0.965 5.305 4.340 -0.000 0.000 0.282 99 L C -0.130 176.715 176.870 -0.042 0.000 1.036 99 L CA -0.112 54.707 54.840 -0.035 0.000 0.806 99 L CB 1.174 43.194 42.059 -0.066 0.000 1.220 99 L HN 0.769 nan 8.230 nan 0.000 0.429 100 A N 5.484 128.276 122.820 -0.046 0.000 2.325 100 A HA 0.833 5.153 4.320 -0.000 0.000 0.333 100 A C -1.269 176.274 177.584 -0.069 0.000 1.155 100 A CA -0.523 51.476 52.037 -0.062 0.000 0.814 100 A CB 0.907 19.863 19.000 -0.074 0.000 1.206 100 A HN 0.692 nan 8.150 nan 0.000 0.482 101 L N 2.165 123.333 121.223 -0.093 0.000 2.446 101 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 101 L C -0.843 175.866 176.870 -0.268 0.000 0.975 101 L CA -0.232 54.539 54.840 -0.115 0.000 0.848 101 L CB 2.046 44.036 42.059 -0.115 0.000 1.225 101 L HN 0.447 nan 8.230 nan 0.000 0.410 102 V N 3.657 123.496 119.914 -0.124 0.000 2.513 102 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 102 V C -0.854 175.365 176.094 0.209 0.000 1.035 102 V CA -0.419 61.814 62.300 -0.111 0.000 0.889 102 V CB 1.813 33.613 31.823 -0.037 0.000 0.988 102 V HN 0.337 nan 8.190 nan 0.000 0.440 103 F N 3.428 123.429 119.950 0.086 0.000 2.382 103 F HA 0.557 5.084 4.527 -0.000 0.000 0.361 103 F C 0.653 176.484 175.800 0.053 0.000 1.109 103 F CA -1.432 56.614 58.000 0.078 0.000 1.031 103 F CB 0.760 39.829 39.000 0.115 0.000 1.234 103 F HN 0.525 nan 8.300 nan 0.000 0.445 104 E N 1.332 121.665 120.200 0.221 0.000 2.790 104 E HA 0.873 5.223 4.350 -0.000 0.000 0.256 104 E C -0.205 176.461 176.600 0.111 0.000 1.246 104 E CA -0.874 55.601 56.400 0.125 0.000 1.041 104 E CB 1.432 31.182 29.700 0.083 0.000 1.272 104 E HN 0.549 nan 8.360 nan 0.000 0.603 105 A N 0.172 123.035 122.820 0.071 0.000 3.502 105 A HA 0.477 4.797 4.320 -0.000 0.000 0.264 105 A C -2.116 175.489 177.584 0.036 0.000 1.099 105 A CA -0.631 51.439 52.037 0.055 0.000 0.690 105 A CB -0.097 18.937 19.000 0.056 0.000 1.449 105 A HN 0.523 nan 8.150 nan 0.000 0.700 106 P HA 0.065 nan 4.420 nan 0.000 0.195 106 P C -0.446 176.866 177.300 0.020 0.000 1.086 106 P CA 0.220 63.332 63.100 0.020 0.000 0.798 106 P CB -0.327 31.383 31.700 0.016 0.000 0.679 107 N N 1.673 120.383 118.700 0.017 0.000 2.416 107 N HA -0.010 4.730 4.740 -0.000 0.000 0.271 107 N C 0.581 176.102 175.510 0.018 0.000 1.245 107 N CA 0.331 53.390 53.050 0.015 0.000 0.940 107 N CB -0.304 38.191 38.487 0.013 0.000 1.175 107 N HN 0.311 nan 8.380 nan 0.000 0.483 108 Q N 1.653 121.463 119.800 0.018 0.000 1.523 108 Q HA -0.172 4.168 4.340 -0.000 0.000 0.074 108 Q C 0.046 176.056 176.000 0.017 0.000 0.662 108 Q CA 0.911 56.725 55.803 0.020 0.000 1.079 108 Q CB -0.177 28.570 28.738 0.015 0.000 1.412 108 Q HN 0.541 nan 8.270 nan 0.000 0.272 109 E N 0.313 120.526 120.200 0.021 0.000 2.306 109 E HA 0.078 4.428 4.350 -0.000 0.000 0.201 109 E C -0.047 176.564 176.600 0.019 0.000 0.874 109 E CA 0.091 56.501 56.400 0.017 0.000 0.972 109 E CB 0.513 30.223 29.700 0.016 0.000 0.957 109 E HN 0.150 nan 8.360 nan 0.000 0.492 110 K N 1.477 121.895 120.400 0.030 0.000 2.221 110 K HA 0.444 4.764 4.320 -0.000 0.000 0.258 110 K C -1.456 175.172 176.600 0.048 0.000 0.944 110 K CA -0.369 55.940 56.287 0.036 0.000 0.823 110 K CB 1.777 34.306 32.500 0.048 0.000 1.113 110 K HN -0.184 nan 8.250 nan 0.000 0.431 111 V N 2.912 122.845 119.914 0.032 0.000 2.569 111 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 111 V C -1.141 174.949 176.094 -0.007 0.000 1.044 111 V CA -0.789 61.528 62.300 0.028 0.000 0.874 111 V CB 2.047 33.871 31.823 0.001 0.000 1.002 111 V HN 0.856 nan 8.190 nan 0.000 0.424 112 S N 3.480 119.188 115.700 0.013 0.000 2.449 112 S HA 0.517 4.987 4.470 -0.000 0.000 0.310 112 S C -0.891 173.536 174.600 -0.288 0.000 1.096 112 S CA -0.674 57.469 58.200 -0.096 0.000 1.095 112 S CB 1.600 64.905 63.200 0.175 0.000 1.007 112 S HN 0.756 nan 8.310 nan 0.000 0.474 113 D N 1.606 121.735 120.400 -0.451 0.000 2.308 113 D HA 0.433 5.073 4.640 -0.000 0.000 0.242 113 D C -1.514 174.378 176.300 -0.680 0.000 1.059 113 D CA -0.249 53.492 54.000 -0.431 0.000 0.830 113 D CB 0.920 41.555 40.800 -0.275 0.000 1.161 113 D HN 0.436 nan 8.370 nan 0.000 0.494 114 Y N 1.197 121.318 120.300 -0.298 0.000 2.442 114 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 114 Y C 0.294 176.096 175.900 -0.164 0.000 0.976 114 Y CA -0.897 57.076 58.100 -0.212 0.000 1.040 114 Y CB 1.901 40.224 38.460 -0.229 0.000 1.228 114 Y HN 0.081 nan 8.280 nan 0.000 0.451 115 E N 4.590 124.805 120.200 0.026 0.000 2.191 115 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 115 E C -0.991 175.617 176.600 0.013 0.000 0.881 115 E CA -0.633 55.762 56.400 -0.009 0.000 0.757 115 E CB 2.137 31.818 29.700 -0.032 0.000 1.147 115 E HN 0.762 nan 8.360 nan 0.000 0.414 116 M N 0.310 119.909 119.600 -0.001 0.000 2.364 116 M HA 0.534 5.014 4.480 -0.000 0.000 0.334 116 M C -0.123 176.171 176.300 -0.010 0.000 1.107 116 M CA -0.895 54.405 55.300 -0.001 0.000 0.988 116 M CB 1.942 34.538 32.600 -0.007 0.000 1.673 116 M HN -0.036 nan 8.290 nan 0.000 0.441 117 K N 2.374 122.772 120.400 -0.002 0.000 2.234 117 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 117 K C -0.724 175.874 176.600 -0.003 0.000 1.011 117 K CA 0.042 56.328 56.287 -0.002 0.000 0.889 117 K CB 0.463 32.966 32.500 0.004 0.000 1.011 117 K HN 0.631 nan 8.250 nan 0.000 0.505 118 L N -0.081 121.143 121.223 0.000 0.000 2.223 118 L HA 0.609 4.949 4.340 -0.000 0.000 0.243 118 L C -0.786 176.092 176.870 0.015 0.000 1.105 118 L CA -1.209 53.635 54.840 0.006 0.000 0.943 118 L CB 1.236 43.295 42.059 -0.000 0.000 1.542 118 L HN 0.483 nan 8.230 nan 0.000 0.437 119 M N 0.456 120.069 119.600 0.023 0.000 2.238 119 M HA 0.274 4.754 4.480 -0.000 0.000 0.278 119 M C -1.761 174.556 176.300 0.029 0.000 1.040 119 M CA -0.551 54.765 55.300 0.027 0.000 0.969 119 M CB 2.154 34.775 32.600 0.036 0.000 1.694 119 M HN 0.388 nan 8.290 nan 0.000 0.472 120 D N 3.309 123.722 120.400 0.023 0.000 2.455 120 D HA 0.176 4.816 4.640 -0.000 0.000 0.265 120 D C -1.273 175.043 176.300 0.027 0.000 1.284 120 D CA 0.682 54.696 54.000 0.022 0.000 0.944 120 D CB 0.335 41.145 40.800 0.018 0.000 1.121 120 D HN 0.176 nan 8.370 nan 0.000 0.525 121 L N 3.714 124.956 121.223 0.032 0.000 2.349 121 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 121 L C -0.384 176.504 176.870 0.030 0.000 0.996 121 L CA -0.510 54.352 54.840 0.036 0.000 0.825 121 L CB 1.876 43.964 42.059 0.048 0.000 1.243 121 L HN 0.177 nan 8.230 nan 0.000 0.412 122 D N 3.614 124.031 120.400 0.028 0.000 2.561 122 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 122 D C 0.516 176.829 176.300 0.023 0.000 1.198 122 D CA 0.207 54.221 54.000 0.023 0.000 0.826 122 D CB 0.329 41.141 40.800 0.022 0.000 0.992 122 D HN 0.188 nan 8.370 nan 0.000 0.490 123 V N 0.607 120.534 119.914 0.022 0.000 3.319 123 V HA 0.051 4.170 4.120 -0.000 0.000 0.303 123 V C 0.378 176.473 176.094 0.002 0.000 1.094 123 V CA -0.280 62.032 62.300 0.021 0.000 1.106 123 V CB 1.716 33.551 31.823 0.020 0.000 1.099 123 V HN 0.138 nan 8.190 nan 0.000 0.476 124 E N 3.322 123.516 120.200 -0.009 0.000 2.129 124 E HA 0.326 4.676 4.350 -0.000 0.000 0.268 124 E C -1.070 175.487 176.600 -0.072 0.000 0.900 124 E CA -0.728 55.655 56.400 -0.029 0.000 0.755 124 E CB 1.074 30.767 29.700 -0.012 0.000 1.117 124 E HN 0.600 nan 8.360 nan 0.000 0.410 125 Q N 3.607 123.367 119.800 -0.066 0.000 2.230 125 Q HA 0.433 4.773 4.340 -0.000 0.000 0.253 125 Q C -0.334 175.611 176.000 -0.092 0.000 0.919 125 Q CA -0.552 55.200 55.803 -0.085 0.000 0.908 125 Q CB 1.955 30.652 28.738 -0.068 0.000 1.245 125 Q HN 0.616 nan 8.270 nan 0.000 0.437 126 L N -0.147 121.004 121.223 -0.119 0.000 2.322 126 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 126 L C 0.621 177.424 176.870 -0.111 0.000 1.012 126 L CA -1.160 53.611 54.840 -0.115 0.000 0.815 126 L CB 1.686 43.657 42.059 -0.147 0.000 1.295 126 L HN 0.618 nan 8.230 nan 0.000 0.438 127 G N 2.056 110.803 108.800 -0.088 0.000 2.377 127 G HA2 0.586 4.546 3.960 -0.000 0.000 0.316 127 G HA3 0.586 4.546 3.960 -0.000 0.000 0.316 127 G C -0.485 174.364 174.900 -0.084 0.000 1.115 127 G CA -0.384 44.669 45.100 -0.078 0.000 0.952 127 G HN 0.403 nan 8.290 nan 0.000 0.441 128 I N 3.894 124.402 120.570 -0.105 0.000 2.312 128 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 128 I C -1.703 174.397 176.117 -0.030 0.000 1.031 128 I CA -1.571 59.676 61.300 -0.088 0.000 1.293 128 I CB 1.458 39.359 38.000 -0.166 0.000 1.403 128 I HN 0.281 nan 8.210 nan 0.000 0.484 129 P HA 0.197 nan 4.420 nan 0.000 0.274 129 P C -0.608 176.687 177.300 -0.009 0.000 1.246 129 P CA -0.554 62.535 63.100 -0.018 0.000 0.795 129 P CB 0.551 32.234 31.700 -0.028 0.000 1.006 130 E N 0.925 121.116 120.200 -0.016 0.000 2.316 130 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 130 E C -0.111 176.461 176.600 -0.046 0.000 1.029 130 E CA -0.024 56.368 56.400 -0.014 0.000 0.871 130 E CB 0.366 30.060 29.700 -0.011 0.000 1.022 130 E HN 0.365 nan 8.360 nan 0.000 0.418 131 Q N 1.915 121.675 119.800 -0.066 0.000 2.756 131 Q HA 0.292 4.632 4.340 -0.000 0.000 0.295 131 Q C -1.563 174.335 176.000 -0.170 0.000 0.903 131 Q CA -1.129 54.582 55.803 -0.152 0.000 0.768 131 Q CB 1.249 29.824 28.738 -0.272 0.000 1.472 131 Q HN 0.474 nan 8.270 nan 0.000 0.416 132 E N 0.841 120.920 120.200 -0.202 0.000 2.222 132 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 132 E C -1.542 174.935 176.600 -0.206 0.000 0.884 132 E CA -0.781 55.551 56.400 -0.114 0.000 0.764 132 E CB 1.236 30.917 29.700 -0.032 0.000 1.169 132 E HN 0.536 nan 8.360 nan 0.000 0.413 133 Y N 1.791 122.070 120.300 -0.034 0.000 2.307 133 Y HA 0.123 4.673 4.550 -0.000 0.000 0.324 133 Y C 1.749 177.633 175.900 -0.027 0.000 1.238 133 Y CA -0.335 57.747 58.100 -0.030 0.000 1.280 133 Y CB 1.594 40.026 38.460 -0.046 0.000 1.248 133 Y HN 0.632 nan 8.280 nan 0.000 0.508 134 S N -0.273 115.488 115.700 0.102 0.000 2.374 134 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 134 S C 0.288 174.917 174.600 0.048 0.000 1.037 134 S CA 1.047 59.279 58.200 0.053 0.000 1.024 134 S CB -0.205 63.020 63.200 0.042 0.000 0.861 134 S HN 0.613 nan 8.310 nan 0.000 0.456 135 C N 1.474 120.810 119.300 0.060 0.000 2.396 135 C HA 0.697 5.157 4.460 -0.000 0.000 0.321 135 C C -0.277 174.708 174.990 -0.008 0.000 1.233 135 C CA -0.765 58.263 59.018 0.015 0.000 1.440 135 C CB 1.157 28.897 27.740 0.000 0.000 2.110 135 C HN 0.169 nan 8.230 nan 0.000 0.473 136 V N 5.163 125.060 119.914 -0.027 0.000 2.407 136 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 136 V C -0.364 175.686 176.094 -0.073 0.000 1.018 136 V CA -0.309 61.950 62.300 -0.067 0.000 0.842 136 V CB 1.780 33.569 31.823 -0.058 0.000 0.996 136 V HN 0.671 nan 8.190 nan 0.000 0.426 137 V N 5.699 125.552 119.914 -0.102 0.000 2.370 137 V HA 0.466 4.586 4.120 -0.000 0.000 0.283 137 V C 0.010 176.039 176.094 -0.109 0.000 1.023 137 V CA -0.749 61.501 62.300 -0.083 0.000 0.857 137 V CB 1.666 33.444 31.823 -0.074 0.000 0.985 137 V HN 0.795 nan 8.190 nan 0.000 0.443 138 K N 6.559 126.913 120.400 -0.077 0.000 2.274 138 K HA 0.829 5.149 4.320 -0.000 0.000 0.262 138 K C -0.654 175.913 176.600 -0.056 0.000 0.961 138 K CA -0.562 55.671 56.287 -0.089 0.000 0.833 138 K CB 1.228 33.687 32.500 -0.068 0.000 1.102 138 K HN 0.830 nan 8.250 nan 0.000 0.436 139 M N 1.769 121.327 119.600 -0.070 0.000 2.618 139 M HA 0.560 5.040 4.480 -0.000 0.000 0.281 139 M C -2.729 173.568 176.300 -0.005 0.000 1.267 139 M CA -2.544 52.745 55.300 -0.017 0.000 0.845 139 M CB 1.974 34.590 32.600 0.026 0.000 1.732 139 M HN 0.211 nan 8.290 nan 0.000 0.461 140 P HA 0.066 nan 4.420 nan 0.000 0.267 140 P C 0.457 177.806 177.300 0.081 0.000 1.209 140 P CA 0.162 63.287 63.100 0.043 0.000 0.763 140 P CB 0.751 32.474 31.700 0.038 0.000 0.816 141 S N 2.989 118.754 115.700 0.108 0.000 2.368 141 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 141 S C 2.223 176.944 174.600 0.201 0.000 1.030 141 S CA 1.293 59.614 58.200 0.201 0.000 0.999 141 S CB -1.710 61.659 63.200 0.281 0.000 0.844 141 S HN 0.507 nan 8.310 nan 0.000 0.459 142 G N 1.683 110.554 108.800 0.118 0.000 2.529 142 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 142 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 142 G C 1.329 176.253 174.900 0.040 0.000 1.177 142 G CA 1.093 46.232 45.100 0.065 0.000 0.773 142 G HN 0.624 nan 8.290 nan 0.000 0.573 143 E N -0.750 119.478 120.200 0.047 0.000 2.171 143 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 143 E C 2.013 178.618 176.600 0.008 0.000 0.997 143 E CA 0.906 57.316 56.400 0.018 0.000 0.810 143 E CB -0.186 29.532 29.700 0.031 0.000 0.738 143 E HN 0.516 nan 8.360 nan 0.000 0.467 144 F N 0.471 120.368 119.950 -0.087 0.000 2.270 144 F HA 0.086 4.614 4.527 0.000 0.000 0.295 144 F C 2.023 177.747 175.800 -0.128 0.000 1.087 144 F CA 1.031 58.950 58.000 -0.136 0.000 1.365 144 F CB -0.355 38.604 39.000 -0.068 0.000 1.056 144 F HN -0.058 nan 8.300 nan 0.000 0.506 145 A N 1.066 123.795 122.820 -0.152 0.000 1.908 145 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 145 A C 2.425 179.834 177.584 -0.292 0.000 1.181 145 A CA 1.915 53.806 52.037 -0.243 0.000 0.627 145 A CB -0.904 18.055 19.000 -0.068 0.000 0.818 145 A HN 0.489 nan 8.150 nan 0.000 0.445 146 R N -0.431 119.941 120.500 -0.214 0.000 2.148 146 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 146 R C 1.800 177.942 176.300 -0.264 0.000 1.088 146 R CA 1.089 57.071 56.100 -0.195 0.000 0.985 146 R CB -0.342 29.886 30.300 -0.121 0.000 0.880 146 R HN 0.525 nan 8.270 nan 0.000 0.451 147 I N 0.256 120.623 120.570 -0.339 0.000 2.226 147 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 147 I C 2.050 177.904 176.117 -0.439 0.000 1.100 147 I CA 1.065 62.117 61.300 -0.413 0.000 1.374 147 I CB -0.102 37.544 38.000 -0.590 0.000 1.057 147 I HN 0.334 nan 8.210 nan 0.000 0.413 148 C N -0.077 118.905 119.300 -0.530 0.000 2.464 148 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 148 C C 2.817 177.580 174.990 -0.378 0.000 1.375 148 C CA 0.219 58.959 59.018 -0.464 0.000 1.761 148 C CB -1.068 26.333 27.740 -0.564 0.000 1.944 148 C HN 0.390 nan 8.230 nan 0.000 0.509 149 R N 1.045 121.318 120.500 -0.377 0.000 2.062 149 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 149 R C 1.746 177.683 176.300 -0.606 0.000 1.128 149 R CA 1.515 57.366 56.100 -0.416 0.000 0.960 149 R CB -0.341 29.784 30.300 -0.292 0.000 0.855 149 R HN 0.516 nan 8.270 nan 0.000 0.432 150 D N 0.884 121.035 120.400 -0.415 0.000 2.087 150 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 150 D C 1.942 178.055 176.300 -0.312 0.000 0.993 150 D CA 1.211 55.009 54.000 -0.336 0.000 0.828 150 D CB -0.299 40.391 40.800 -0.184 0.000 0.968 150 D HN 0.164 nan 8.370 nan 0.000 0.448 151 L N 0.954 122.032 121.223 -0.241 0.000 2.275 151 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 151 L C 2.294 179.076 176.870 -0.147 0.000 1.119 151 L CA 0.829 55.585 54.840 -0.139 0.000 0.790 151 L CB -0.337 41.671 42.059 -0.085 0.000 0.919 151 L HN 0.064 nan 8.230 nan 0.000 0.443 152 S N -1.708 113.839 115.700 -0.255 0.000 2.555 152 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 152 S C 1.605 176.144 174.600 -0.103 0.000 0.978 152 S CA 0.368 58.449 58.200 -0.198 0.000 0.934 152 S CB -0.352 62.698 63.200 -0.250 0.000 0.766 152 S HN 0.460 nan 8.310 nan 0.000 0.533 153 H N 0.562 119.590 119.070 -0.069 0.000 2.548 153 H HA 0.351 4.907 4.556 0.000 0.000 0.265 153 H C 1.302 176.606 175.328 -0.041 0.000 0.969 153 H CA 0.168 56.183 56.048 -0.056 0.000 1.155 153 H CB 0.117 29.847 29.762 -0.053 0.000 1.394 153 H HN 0.424 nan 8.280 nan 0.000 0.570 154 I N -1.366 119.239 120.570 0.059 0.000 3.718 154 I HA 0.255 4.425 4.170 -0.000 0.000 0.297 154 I C 1.328 177.457 176.117 0.019 0.000 1.220 154 I CA 0.578 61.899 61.300 0.035 0.000 1.381 154 I CB 0.210 38.221 38.000 0.017 0.000 1.238 154 I HN 0.130 nan 8.210 nan 0.000 0.448 155 G N 0.952 109.756 108.800 0.007 0.000 2.663 155 G HA2 0.393 4.353 3.960 -0.000 0.000 0.299 155 G HA3 0.393 4.353 3.960 -0.000 0.000 0.299 155 G C -1.039 173.856 174.900 -0.009 0.000 1.372 155 G CA 0.129 45.231 45.100 0.003 0.000 0.781 155 G HN 0.089 nan 8.290 nan 0.000 0.491 156 D N -1.589 118.809 120.400 -0.003 0.000 2.500 156 D HA 0.483 5.123 4.640 -0.000 0.000 0.217 156 D C 0.563 176.869 176.300 0.010 0.000 1.159 156 D CA 0.557 54.550 54.000 -0.012 0.000 0.828 156 D CB 0.892 41.686 40.800 -0.010 0.000 1.039 156 D HN 0.710 nan 8.370 nan 0.000 0.512 157 A N 0.154 122.988 122.820 0.024 0.000 2.449 157 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 157 A C -1.322 176.296 177.584 0.058 0.000 1.048 157 A CA -0.821 51.246 52.037 0.050 0.000 0.708 157 A CB 2.414 21.436 19.000 0.036 0.000 1.274 157 A HN 0.155 nan 8.150 nan 0.000 0.410 158 V N 2.598 122.574 119.914 0.104 0.000 2.628 158 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 158 V C -0.965 175.198 176.094 0.116 0.000 1.045 158 V CA -0.463 61.918 62.300 0.136 0.000 0.905 158 V CB 1.882 33.832 31.823 0.211 0.000 0.997 158 V HN 0.769 nan 8.190 nan 0.000 0.436 159 V N 8.160 128.123 119.914 0.082 0.000 2.328 159 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 159 V C 0.064 176.151 176.094 -0.012 0.000 1.021 159 V CA -0.303 62.004 62.300 0.011 0.000 0.838 159 V CB 1.088 32.902 31.823 -0.014 0.000 0.999 159 V HN 0.696 nan 8.190 nan 0.000 0.447 160 I N 3.864 124.417 120.570 -0.029 0.000 2.331 160 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 160 I C 0.293 176.304 176.117 -0.176 0.000 0.998 160 I CA 0.275 61.458 61.300 -0.195 0.000 1.267 160 I CB 1.444 39.413 38.000 -0.051 0.000 1.386 160 I HN 0.484 nan 8.210 nan 0.000 0.476 161 S N 5.204 120.756 115.700 -0.246 0.000 2.707 161 S HA 0.319 4.789 4.470 -0.000 0.000 0.312 161 S C -0.703 173.813 174.600 -0.139 0.000 1.116 161 S CA -0.486 57.630 58.200 -0.141 0.000 1.078 161 S CB 1.309 64.451 63.200 -0.096 0.000 0.997 161 S HN 0.656 nan 8.310 nan 0.000 0.477 162 C N 3.599 122.843 119.300 -0.094 0.000 2.370 162 C HA 0.929 5.389 4.460 -0.000 0.000 0.354 162 C C 0.431 175.395 174.990 -0.044 0.000 1.218 162 C CA 0.058 59.033 59.018 -0.072 0.000 2.154 162 C CB -0.101 27.606 27.740 -0.054 0.000 2.391 162 C HN 0.991 nan 8.230 nan 0.000 0.540 163 A N 3.971 126.770 122.820 -0.035 0.000 2.609 163 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 163 A C 0.443 178.018 177.584 -0.015 0.000 1.096 163 A CA -0.568 51.456 52.037 -0.022 0.000 0.684 163 A CB 0.840 19.828 19.000 -0.020 0.000 1.282 163 A HN 0.861 nan 8.150 nan 0.000 0.412 164 K N 0.027 120.421 120.400 -0.010 0.000 2.030 164 K HA -0.215 4.105 4.320 -0.000 0.000 0.222 164 K C 0.069 176.666 176.600 -0.005 0.000 1.056 164 K CA 2.349 58.631 56.287 -0.007 0.000 0.957 164 K CB -0.082 32.415 32.500 -0.005 0.000 0.727 164 K HN 0.662 nan 8.250 nan 0.000 0.452 165 D N -0.662 119.736 120.400 -0.003 0.000 2.363 165 D HA 0.179 4.819 4.640 -0.000 0.000 0.214 165 D C 0.220 176.524 176.300 0.005 0.000 1.093 165 D CA 0.303 54.303 54.000 0.001 0.000 0.837 165 D CB 1.082 41.884 40.800 0.002 0.000 0.948 165 D HN 0.342 nan 8.370 nan 0.000 0.507 166 G N -0.713 108.088 108.800 0.002 0.000 2.601 166 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 166 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 166 G C -1.946 172.950 174.900 -0.007 0.000 1.456 166 G CA -0.503 44.602 45.100 0.009 0.000 0.804 166 G HN -0.018 nan 8.290 nan 0.000 0.499 167 V N -0.060 119.855 119.914 0.003 0.000 2.680 167 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 167 V C -0.610 175.448 176.094 -0.059 0.000 1.052 167 V CA -0.879 61.384 62.300 -0.061 0.000 0.908 167 V CB 1.832 33.620 31.823 -0.059 0.000 1.001 167 V HN 0.858 nan 8.190 nan 0.000 0.431 168 K N 4.429 124.714 120.400 -0.192 0.000 2.375 168 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 168 K C -2.013 174.382 176.600 -0.342 0.000 0.942 168 K CA -0.564 55.655 56.287 -0.113 0.000 0.806 168 K CB 1.883 34.360 32.500 -0.039 0.000 1.227 168 K HN 0.573 nan 8.250 nan 0.000 0.430 169 F N 0.886 120.861 119.950 0.041 0.000 2.493 169 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 169 F C -0.279 175.534 175.800 0.022 0.000 1.126 169 F CA -0.529 57.498 58.000 0.044 0.000 0.937 169 F CB 2.439 41.466 39.000 0.046 0.000 1.146 169 F HN 0.274 nan 8.300 nan 0.000 0.442 170 S N 1.646 117.452 115.700 0.176 0.000 2.540 170 S HA 0.947 5.417 4.470 -0.000 0.000 0.275 170 S C -0.991 173.655 174.600 0.075 0.000 1.123 170 S CA -0.747 57.512 58.200 0.097 0.000 0.907 170 S CB 2.092 65.323 63.200 0.051 0.000 1.081 170 S HN 0.841 nan 8.310 nan 0.000 0.476 171 A N 1.597 124.447 122.820 0.050 0.000 2.583 171 A HA 0.992 5.312 4.320 -0.000 0.000 0.289 171 A C -1.062 176.535 177.584 0.022 0.000 1.151 171 A CA -0.765 51.292 52.037 0.033 0.000 0.695 171 A CB 1.497 20.512 19.000 0.025 0.000 1.290 171 A HN 1.482 nan 8.150 nan 0.000 0.419 172 S N -1.229 114.480 115.700 0.015 0.000 2.558 172 S HA 0.850 5.320 4.470 -0.000 0.000 0.277 172 S C -0.313 174.293 174.600 0.010 0.000 1.143 172 S CA -0.002 58.206 58.200 0.012 0.000 0.865 172 S CB 0.963 64.169 63.200 0.010 0.000 1.102 172 S HN 2.500 nan 8.310 nan 0.000 0.454 173 G N 0.387 109.192 108.800 0.009 0.000 2.731 173 G HA2 0.547 4.507 3.960 -0.000 0.000 0.309 173 G HA3 0.547 4.507 3.960 -0.000 0.000 0.309 173 G C -0.591 174.313 174.900 0.006 0.000 1.273 173 G CA -0.757 44.347 45.100 0.007 0.000 0.798 173 G HN 0.665 nan 8.290 nan 0.000 0.509 174 E N -0.551 119.652 120.200 0.004 0.000 2.516 174 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 174 E C 1.728 178.329 176.600 0.001 0.000 1.069 174 E CA 0.151 56.552 56.400 0.002 0.000 0.876 174 E CB 0.237 29.937 29.700 0.000 0.000 0.843 174 E HN 0.209 nan 8.360 nan 0.000 0.530 175 L N -0.877 120.348 121.223 0.003 0.000 2.470 175 L HA 0.277 4.617 4.340 -0.000 0.000 0.219 175 L C 0.807 177.679 176.870 0.005 0.000 1.071 175 L CA 1.053 55.895 54.840 0.003 0.000 0.850 175 L CB 0.841 42.904 42.059 0.006 0.000 1.040 175 L HN 0.130 nan 8.230 nan 0.000 0.475 176 G N -0.643 108.161 108.800 0.006 0.000 2.332 176 G HA2 0.062 4.022 3.960 -0.000 0.000 0.265 176 G HA3 0.062 4.022 3.960 -0.000 0.000 0.265 176 G C -1.599 173.307 174.900 0.009 0.000 1.329 176 G CA -0.241 44.863 45.100 0.007 0.000 0.949 176 G HN 0.522 nan 8.290 nan 0.000 0.476 177 N N -1.252 117.454 118.700 0.010 0.000 2.697 177 N HA 0.834 5.574 4.740 -0.000 0.000 0.272 177 N C -0.185 175.334 175.510 0.016 0.000 1.381 177 N CA -0.001 53.056 53.050 0.013 0.000 0.797 177 N CB 2.058 40.553 38.487 0.013 0.000 1.523 177 N HN 1.655 nan 8.380 nan 0.000 0.518 178 G N -0.699 108.113 108.800 0.020 0.000 2.646 178 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 178 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 178 G C -2.157 172.765 174.900 0.037 0.000 1.445 178 G CA -0.689 44.425 45.100 0.023 0.000 0.814 178 G HN 0.810 nan 8.290 nan 0.000 0.495 179 N N 0.141 118.867 118.700 0.043 0.000 2.455 179 N HA 0.411 5.151 4.740 -0.000 0.000 0.285 179 N C -1.770 173.785 175.510 0.075 0.000 1.080 179 N CA -0.429 52.659 53.050 0.064 0.000 0.932 179 N CB 1.969 40.483 38.487 0.045 0.000 1.610 179 N HN 0.435 nan 8.380 nan 0.000 0.493 180 I N 2.316 122.962 120.570 0.128 0.000 2.466 180 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 180 I C -0.230 176.012 176.117 0.208 0.000 1.026 180 I CA -0.573 60.807 61.300 0.133 0.000 1.078 180 I CB 1.911 39.967 38.000 0.093 0.000 1.249 180 I HN 0.210 nan 8.210 nan 0.000 0.429 181 K N 7.276 127.759 120.400 0.138 0.000 2.394 181 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 181 K C -1.267 175.402 176.600 0.116 0.000 0.967 181 K CA -0.564 55.797 56.287 0.123 0.000 0.855 181 K CB 1.977 34.519 32.500 0.069 0.000 1.101 181 K HN 0.407 nan 8.250 nan 0.000 0.433 182 L N 1.232 122.542 121.223 0.146 0.000 2.322 182 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 182 L C -0.261 176.657 176.870 0.080 0.000 1.012 182 L CA -0.723 54.185 54.840 0.113 0.000 0.815 182 L CB 2.010 44.159 42.059 0.150 0.000 1.295 182 L HN 0.581 nan 8.230 nan 0.000 0.438 183 S N -0.012 115.722 115.700 0.056 0.000 2.603 183 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 183 S C -1.111 173.506 174.600 0.029 0.000 1.168 183 S CA -1.046 57.176 58.200 0.037 0.000 0.963 183 S CB 1.591 64.809 63.200 0.029 0.000 1.078 183 S HN 0.502 nan 8.310 nan 0.000 0.477 184 Q N 1.895 121.709 119.800 0.022 0.000 3.744 184 Q HA -0.131 4.209 4.340 -0.000 0.000 0.369 184 Q C 0.379 176.387 176.000 0.014 0.000 1.252 184 Q CA 1.040 56.852 55.803 0.015 0.000 1.059 184 Q CB -0.187 28.557 28.738 0.009 0.000 1.213 184 Q HN 0.804 nan 8.270 nan 0.000 0.540 196 T N 6.056 120.609 114.554 -0.001 0.000 2.856 196 T HA 0.816 5.166 4.350 -0.000 0.000 0.283 196 T C -0.412 174.279 174.700 -0.015 0.000 1.008 196 T CA -0.377 61.718 62.100 -0.008 0.000 0.997 196 T CB 1.856 70.715 68.868 -0.016 0.000 0.992 196 T HN 0.413 nan 8.240 nan 0.000 0.454 197 I N 1.791 122.353 120.570 -0.013 0.000 2.785 197 I HA 0.515 4.685 4.170 -0.000 0.000 0.302 197 I C -0.355 175.751 176.117 -0.017 0.000 1.069 197 I CA -0.899 60.390 61.300 -0.018 0.000 1.045 197 I CB 2.449 40.441 38.000 -0.013 0.000 1.236 197 I HN 0.520 nan 8.210 nan 0.000 0.429 198 E N 5.893 126.081 120.200 -0.020 0.000 2.274 198 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 198 E C -1.241 175.353 176.600 -0.010 0.000 0.891 198 E CA -0.651 55.741 56.400 -0.014 0.000 0.784 198 E CB 2.965 32.656 29.700 -0.016 0.000 1.225 198 E HN 0.499 nan 8.360 nan 0.000 0.412 199 M N 4.163 123.759 119.600 -0.006 0.000 2.238 199 M HA 0.394 4.874 4.480 -0.000 0.000 0.278 199 M C -0.962 175.338 176.300 -0.001 0.000 1.040 199 M CA -0.449 54.850 55.300 -0.002 0.000 0.969 199 M CB 1.300 33.896 32.600 -0.006 0.000 1.694 199 M HN 0.341 nan 8.290 nan 0.000 0.472 200 N N 2.988 121.690 118.700 0.003 0.000 2.124 200 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 200 N C -0.472 175.037 175.510 -0.001 0.000 1.050 200 N CA 1.137 54.186 53.050 -0.000 0.000 0.848 200 N CB 0.048 38.534 38.487 -0.001 0.000 1.027 200 N HN 0.756 nan 8.380 nan 0.000 0.435 201 E N 1.151 121.352 120.200 0.001 0.000 2.244 201 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 201 E C -2.744 173.857 176.600 0.002 0.000 0.914 201 E CA -2.133 54.267 56.400 -0.000 0.000 0.794 201 E CB 1.977 31.677 29.700 -0.000 0.000 1.210 201 E HN 0.033 nan 8.360 nan 0.000 0.414 202 P HA 0.283 nan 4.420 nan 0.000 0.281 202 P C -0.836 176.462 177.300 -0.004 0.000 1.264 202 P CA -0.565 62.531 63.100 -0.007 0.000 0.824 202 P CB 0.921 32.614 31.700 -0.012 0.000 1.092 203 V N 0.394 120.303 119.914 -0.008 0.000 3.078 203 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 203 V C -0.694 175.389 176.094 -0.017 0.000 1.138 203 V CA -0.539 61.761 62.300 -0.000 0.000 1.007 203 V CB 1.983 33.821 31.823 0.025 0.000 1.045 203 V HN 0.562 nan 8.190 nan 0.000 0.432 204 Q N 2.270 122.061 119.800 -0.016 0.000 2.526 204 Q HA 0.689 5.029 4.340 -0.000 0.000 0.238 204 Q C -2.329 173.633 176.000 -0.062 0.000 0.866 204 Q CA -0.296 55.483 55.803 -0.040 0.000 0.801 204 Q CB 1.361 30.073 28.738 -0.044 0.000 1.380 204 Q HN 0.680 nan 8.270 nan 0.000 0.446 205 L N 1.178 122.350 121.223 -0.086 0.000 2.309 205 L HA 0.728 5.067 4.340 -0.000 0.000 0.261 205 L C -0.332 176.298 176.870 -0.400 0.000 1.021 205 L CA -0.722 53.962 54.840 -0.259 0.000 0.823 205 L CB 2.618 44.476 42.059 -0.335 0.000 1.366 205 L HN 0.429 nan 8.230 nan 0.000 0.423 206 T N 0.616 114.829 114.554 -0.568 0.000 2.794 206 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 206 T C -0.962 173.271 174.700 -0.779 0.000 0.987 206 T CA -0.219 61.605 62.100 -0.460 0.000 0.993 206 T CB 0.616 69.350 68.868 -0.223 0.000 0.939 206 T HN 0.117 nan 8.240 nan 0.000 0.449 207 F N 0.677 120.675 119.950 0.079 0.000 2.603 207 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 207 F C 0.235 176.094 175.800 0.097 0.000 1.066 207 F CA -1.474 56.586 58.000 0.100 0.000 0.941 207 F CB 1.365 40.445 39.000 0.133 0.000 1.291 207 F HN 0.604 nan 8.300 nan 0.000 0.472 208 A N 1.848 124.872 122.820 0.339 0.000 2.320 208 A HA 0.544 4.864 4.320 -0.000 0.000 0.287 208 A C 0.570 178.256 177.584 0.170 0.000 1.181 208 A CA -0.327 51.857 52.037 0.246 0.000 0.831 208 A CB 0.233 19.445 19.000 0.354 0.000 1.102 208 A HN 0.937 nan 8.150 nan 0.000 0.513 209 L N 2.062 123.307 121.223 0.036 0.000 2.109 209 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 209 L C 2.649 179.373 176.870 -0.244 0.000 1.086 209 L CA 1.456 56.245 54.840 -0.085 0.000 0.760 209 L CB -0.378 41.619 42.059 -0.104 0.000 0.910 209 L HN 0.965 nan 8.230 nan 0.000 0.437 210 R N -0.355 119.972 120.500 -0.288 0.000 2.140 210 R HA -0.271 4.069 4.340 -0.000 0.000 0.250 210 R C 2.159 177.976 176.300 -0.805 0.000 1.150 210 R CA 2.253 58.009 56.100 -0.573 0.000 0.966 210 R CB -0.424 29.539 30.300 -0.562 0.000 0.869 210 R HN 0.322 nan 8.270 nan 0.000 0.445 211 Y N -0.019 120.101 120.300 -0.300 0.000 2.269 211 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 211 Y C 2.213 177.461 175.900 -1.086 0.000 1.120 211 Y CA 0.783 58.636 58.100 -0.411 0.000 1.159 211 Y CB -0.145 38.180 38.460 -0.224 0.000 1.024 211 Y HN -0.016 nan 8.280 nan 0.000 0.532 212 L N 0.146 121.017 121.223 -0.586 0.000 2.081 212 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 212 L C 1.650 178.276 176.870 -0.408 0.000 1.080 212 L CA 1.408 55.978 54.840 -0.450 0.000 0.754 212 L CB -0.457 41.519 42.059 -0.138 0.000 0.893 212 L HN 0.348 nan 8.230 nan 0.000 0.433 213 N N -0.929 117.492 118.700 -0.466 0.000 2.467 213 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 213 N C 1.505 176.777 175.510 -0.396 0.000 1.106 213 N CA 0.636 53.436 53.050 -0.417 0.000 0.892 213 N CB 0.181 38.399 38.487 -0.447 0.000 0.969 213 N HN 0.199 nan 8.380 nan 0.000 0.454 214 F N -0.269 119.503 119.950 -0.297 0.000 2.335 214 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 214 F C 1.705 177.450 175.800 -0.090 0.000 1.091 214 F CA 0.218 58.120 58.000 -0.162 0.000 1.399 214 F CB -0.464 38.474 39.000 -0.104 0.000 1.067 214 F HN -0.082 nan 8.300 nan 0.000 0.520 215 F N 0.646 120.520 119.950 -0.128 0.000 2.134 215 F HA -0.163 4.364 4.527 0.000 0.000 0.299 215 F C 2.737 178.372 175.800 -0.275 0.000 1.097 215 F CA 1.493 59.142 58.000 -0.586 0.000 1.264 215 F CB -2.178 36.551 39.000 -0.452 0.000 1.001 215 F HN -0.003 nan 8.300 nan 0.000 0.479 216 T N -2.243 112.369 114.554 0.098 0.000 3.155 216 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 216 T C 1.613 176.305 174.700 -0.014 0.000 1.160 216 T CA 0.464 62.625 62.100 0.102 0.000 1.075 216 T CB -0.310 68.572 68.868 0.022 0.000 0.921 216 T HN 0.087 nan 8.240 nan 0.000 0.533 217 K N 1.311 121.706 120.400 -0.010 0.000 2.442 217 K HA 0.172 4.492 4.320 -0.000 0.000 0.198 217 K C 2.211 178.779 176.600 -0.054 0.000 1.044 217 K CA 0.933 57.222 56.287 0.002 0.000 0.948 217 K CB -0.433 32.115 32.500 0.079 0.000 0.762 217 K HN 0.577 nan 8.250 nan 0.000 0.472 218 A N 0.601 123.315 122.820 -0.177 0.000 2.208 218 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 218 A C 2.002 179.313 177.584 -0.456 0.000 1.161 218 A CA 0.813 52.649 52.037 -0.335 0.000 0.782 218 A CB -0.386 18.280 19.000 -0.556 0.000 0.816 218 A HN 0.138 nan 8.150 nan 0.000 0.477 219 T N 1.357 115.726 114.554 -0.308 0.000 2.849 219 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 219 T C -0.615 174.048 174.700 -0.062 0.000 1.066 219 T CA 1.788 63.800 62.100 -0.146 0.000 1.130 219 T CB -0.749 68.124 68.868 0.007 0.000 0.864 219 T HN 0.428 nan 8.240 nan 0.000 0.481 220 P HA 0.169 nan 4.420 nan 0.000 0.237 220 P C 1.118 178.406 177.300 -0.019 0.000 1.178 220 P CA 0.498 63.583 63.100 -0.025 0.000 0.766 220 P CB -0.149 31.537 31.700 -0.023 0.000 0.876 221 L N -2.133 119.064 121.223 -0.043 0.000 2.313 221 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 221 L C 1.107 178.005 176.870 0.046 0.000 1.119 221 L CA 0.693 55.529 54.840 -0.008 0.000 0.809 221 L CB -0.030 42.015 42.059 -0.023 0.000 0.933 221 L HN -0.007 nan 8.230 nan 0.000 0.449 222 S N -1.959 113.792 115.700 0.086 0.000 2.550 222 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 222 S C 0.528 175.203 174.600 0.124 0.000 1.145 222 S CA -0.143 58.134 58.200 0.128 0.000 0.852 222 S CB 1.695 65.027 63.200 0.220 0.000 1.119 222 S HN 0.087 nan 8.310 nan 0.000 0.465 223 S N 1.715 117.467 115.700 0.086 0.000 2.575 223 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 223 S C 0.433 175.078 174.600 0.075 0.000 0.966 223 S CA 0.078 58.322 58.200 0.073 0.000 0.911 223 S CB -0.213 63.014 63.200 0.044 0.000 0.780 223 S HN 0.675 nan 8.310 nan 0.000 0.514 224 T N 1.035 115.637 114.554 0.080 0.000 2.906 224 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 224 T C -1.422 173.280 174.700 0.003 0.000 1.061 224 T CA -0.545 61.575 62.100 0.033 0.000 1.000 224 T CB 1.983 70.851 68.868 0.000 0.000 1.103 224 T HN 0.127 nan 8.240 nan 0.000 0.486 225 V N 1.698 121.545 119.914 -0.110 0.000 3.007 225 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 225 V C -1.406 174.473 176.094 -0.358 0.000 1.120 225 V CA -0.398 61.690 62.300 -0.353 0.000 0.980 225 V CB 2.610 34.141 31.823 -0.488 0.000 1.033 225 V HN 1.038 nan 8.190 nan 0.000 0.429 226 T N 6.435 120.724 114.554 -0.442 0.000 2.928 226 T HA 0.665 5.015 4.350 -0.000 0.000 0.296 226 T C -0.909 173.535 174.700 -0.427 0.000 1.000 226 T CA -0.358 61.532 62.100 -0.351 0.000 0.989 226 T CB 1.226 69.930 68.868 -0.273 0.000 1.005 226 T HN 0.569 nan 8.240 nan 0.000 0.442 227 L N 1.669 122.657 121.223 -0.390 0.000 2.334 227 L HA 0.811 5.151 4.340 -0.000 0.000 0.273 227 L C 0.141 176.801 176.870 -0.349 0.000 1.013 227 L CA -0.787 53.811 54.840 -0.403 0.000 0.816 227 L CB 1.846 43.689 42.059 -0.359 0.000 1.278 227 L HN 0.546 nan 8.230 nan 0.000 0.431 228 S N 2.392 117.821 115.700 -0.452 0.000 2.513 228 S HA 0.849 5.319 4.470 -0.000 0.000 0.299 228 S C -0.615 173.735 174.600 -0.417 0.000 1.087 228 S CA -0.682 57.223 58.200 -0.491 0.000 1.012 228 S CB 1.857 64.519 63.200 -0.895 0.000 1.044 228 S HN 0.495 nan 8.310 nan 0.000 0.485 229 M N 1.715 121.253 119.600 -0.103 0.000 2.575 229 M HA 0.609 5.089 4.480 -0.000 0.000 0.284 229 M C -0.968 175.491 176.300 0.264 0.000 1.253 229 M CA -0.353 55.003 55.300 0.094 0.000 0.861 229 M CB 2.657 35.308 32.600 0.085 0.000 1.733 229 M HN 0.637 nan 8.290 nan 0.000 0.462 230 S N 0.099 115.958 115.700 0.265 0.000 2.625 230 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 230 S C -1.130 173.541 174.600 0.118 0.000 1.161 230 S CA -1.012 57.283 58.200 0.158 0.000 0.820 230 S CB 1.760 65.023 63.200 0.105 0.000 1.137 230 S HN 0.845 nan 8.310 nan 0.000 0.470 231 A N 1.333 124.192 122.820 0.065 0.000 2.540 231 A HA 0.365 4.685 4.320 -0.000 0.000 0.239 231 A C 0.301 177.917 177.584 0.053 0.000 1.061 231 A CA 0.268 52.332 52.037 0.046 0.000 0.758 231 A CB -0.665 18.347 19.000 0.021 0.000 0.991 231 A HN 0.877 nan 8.150 nan 0.000 0.502 232 D N -0.916 119.512 120.400 0.047 0.000 2.701 232 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 232 D C 0.051 176.398 176.300 0.078 0.000 1.155 232 D CA 1.489 55.516 54.000 0.045 0.000 0.649 232 D CB -1.873 38.941 40.800 0.023 0.000 1.050 232 D HN 1.187 nan 8.370 nan 0.000 0.425 233 V N -5.349 114.643 119.914 0.131 0.000 3.188 233 V HA 0.739 4.859 4.120 -0.000 0.000 0.305 233 V C -2.819 173.427 176.094 0.254 0.000 1.232 233 V CA -2.124 60.277 62.300 0.169 0.000 1.043 233 V CB 2.326 34.239 31.823 0.149 0.000 1.068 233 V HN -0.304 nan 8.190 nan 0.000 0.439 234 P HA 0.316 nan 4.420 nan 0.000 0.272 234 P C -0.530 176.873 177.300 0.172 0.000 1.223 234 P CA -0.151 63.108 63.100 0.265 0.000 0.784 234 P CB 0.434 32.295 31.700 0.267 0.000 0.923 235 L N 3.855 125.075 121.223 -0.005 0.000 2.456 235 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 235 L C -0.775 175.857 176.870 -0.396 0.000 1.189 235 L CA 0.278 54.923 54.840 -0.324 0.000 0.846 235 L CB 0.434 41.936 42.059 -0.927 0.000 1.111 235 L HN 0.045 nan 8.230 nan 0.000 0.475 236 V N 5.892 125.454 119.914 -0.587 0.000 2.370 236 V HA 0.398 4.518 4.120 -0.000 0.000 0.283 236 V C -0.365 175.370 176.094 -0.597 0.000 1.023 236 V CA -0.617 61.211 62.300 -0.786 0.000 0.857 236 V CB 1.590 32.815 31.823 -0.998 0.000 0.985 236 V HN 0.549 nan 8.190 nan 0.000 0.443 237 V N 5.037 124.653 119.914 -0.497 0.000 2.334 237 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 237 V C -0.066 175.822 176.094 -0.343 0.000 1.016 237 V CA -0.464 61.602 62.300 -0.390 0.000 0.832 237 V CB 1.520 33.223 31.823 -0.201 0.000 0.999 237 V HN 0.960 nan 8.190 nan 0.000 0.439 238 E N 3.840 123.770 120.200 -0.450 0.000 2.195 238 E HA 0.588 4.938 4.350 -0.000 0.000 0.271 238 E C -1.842 174.511 176.600 -0.411 0.000 0.923 238 E CA -0.635 55.562 56.400 -0.339 0.000 0.790 238 E CB 1.610 31.119 29.700 -0.318 0.000 1.155 238 E HN 0.600 nan 8.360 nan 0.000 0.402 239 Y N 2.154 122.455 120.300 0.002 0.000 2.350 239 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 239 Y C -0.176 175.749 175.900 0.042 0.000 0.961 239 Y CA -0.990 57.129 58.100 0.032 0.000 1.100 239 Y CB 1.598 40.110 38.460 0.088 0.000 1.179 239 Y HN 0.258 nan 8.280 nan 0.000 0.454 240 K N 4.678 125.162 120.400 0.141 0.000 2.338 240 K HA 0.304 4.624 4.320 -0.000 0.000 0.290 240 K C -0.640 176.018 176.600 0.096 0.000 1.069 240 K CA 0.020 56.370 56.287 0.105 0.000 0.941 240 K CB 0.433 32.964 32.500 0.052 0.000 1.023 240 K HN 0.622 nan 8.250 nan 0.000 0.477 241 I N 3.792 124.408 120.570 0.076 0.000 2.278 241 I HA 0.050 4.220 4.170 -0.000 0.000 0.296 241 I C 0.747 176.866 176.117 0.005 0.000 1.121 241 I CA -0.341 60.978 61.300 0.031 0.000 1.267 241 I CB 0.616 38.617 38.000 0.002 0.000 1.447 241 I HN 0.629 nan 8.210 nan 0.000 0.509 242 A N 4.295 127.119 122.820 0.007 0.000 2.613 242 A HA -0.091 4.229 4.320 -0.000 0.000 0.230 242 A C 0.971 178.543 177.584 -0.021 0.000 1.051 242 A CA 0.658 52.694 52.037 -0.002 0.000 0.754 242 A CB -0.229 18.770 19.000 -0.002 0.000 0.979 242 A HN 0.945 nan 8.150 nan 0.000 0.510 243 D N -1.391 118.999 120.400 -0.017 0.000 3.006 243 D HA -0.250 4.390 4.640 -0.000 0.000 0.208 243 D C 0.495 176.769 176.300 -0.043 0.000 1.116 243 D CA 2.119 56.103 54.000 -0.027 0.000 0.998 243 D CB -0.766 40.014 40.800 -0.032 0.000 1.124 243 D HN 0.723 nan 8.370 nan 0.000 0.413 244 M N -2.785 116.785 119.600 -0.049 0.000 1.869 244 M HA 0.365 4.845 4.480 -0.000 0.000 0.287 244 M C 0.708 176.957 176.300 -0.085 0.000 1.017 244 M CA 1.178 56.428 55.300 -0.082 0.000 1.077 244 M CB 1.369 33.896 32.600 -0.121 0.000 1.989 244 M HN 0.133 nan 8.290 nan 0.000 0.694 245 G N -0.040 108.719 108.800 -0.068 0.000 2.373 245 G HA2 0.248 4.208 3.960 -0.000 0.000 0.250 245 G HA3 0.248 4.208 3.960 -0.000 0.000 0.250 245 G C -1.735 173.125 174.900 -0.067 0.000 1.304 245 G CA -0.278 44.742 45.100 -0.133 0.000 0.948 245 G HN 0.785 nan 8.290 nan 0.000 0.474 246 H N -1.860 117.198 119.070 -0.019 0.000 2.981 246 H HA 0.717 5.273 4.556 -0.000 0.000 0.327 246 H C -2.259 173.045 175.328 -0.040 0.000 1.342 246 H CA -0.922 55.117 56.048 -0.014 0.000 1.123 246 H CB 1.753 31.499 29.762 -0.026 0.000 1.851 246 H HN 0.813 nan 8.280 nan 0.000 0.531 247 L N 2.247 123.607 121.223 0.228 0.000 2.372 247 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 247 L C -0.535 176.329 176.870 -0.011 0.000 0.989 247 L CA -0.433 54.439 54.840 0.054 0.000 0.841 247 L CB 1.322 43.392 42.059 0.019 0.000 1.225 247 L HN 0.555 nan 8.230 nan 0.000 0.414 248 K N 4.563 124.891 120.400 -0.121 0.000 2.156 248 K HA 0.509 4.829 4.320 -0.000 0.000 0.271 248 K C -1.372 174.998 176.600 -0.382 0.000 0.995 248 K CA -0.497 55.652 56.287 -0.229 0.000 0.890 248 K CB 1.460 33.875 32.500 -0.142 0.000 1.073 248 K HN 0.319 nan 8.250 nan 0.000 0.454 249 Y N 1.083 121.171 120.300 -0.353 0.000 2.409 249 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 249 Y C -0.579 175.022 175.900 -0.498 0.000 1.033 249 Y CA -0.945 56.835 58.100 -0.533 0.000 1.094 249 Y CB 1.171 38.781 38.460 -1.416 0.000 1.210 249 Y HN 0.402 nan 8.280 nan 0.000 0.456 250 Y N 2.895 123.080 120.300 -0.192 0.000 2.352 250 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 250 Y C -0.855 175.068 175.900 0.039 0.000 0.992 250 Y CA -1.048 56.998 58.100 -0.090 0.000 1.100 250 Y CB 1.713 40.141 38.460 -0.054 0.000 1.192 250 Y HN 0.421 nan 8.280 nan 0.000 0.458 251 L N 3.200 124.523 121.223 0.167 0.000 2.409 251 L HA 0.868 5.208 4.340 -0.000 0.000 0.272 251 L C -0.515 176.489 176.870 0.223 0.000 0.980 251 L CA -0.838 54.138 54.840 0.225 0.000 0.826 251 L CB 1.291 43.519 42.059 0.282 0.000 1.268 251 L HN 0.680 nan 8.230 nan 0.000 0.407 252 A N 7.048 129.992 122.820 0.206 0.000 2.407 252 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 252 A C -2.428 175.364 177.584 0.346 0.000 1.082 252 A CA -0.848 51.327 52.037 0.230 0.000 0.785 252 A CB -0.518 18.559 19.000 0.129 0.000 1.020 252 A HN 0.609 nan 8.150 nan 0.000 0.489 253 P HA 0.272 nan 4.420 nan 0.000 0.279 253 P C -0.906 176.392 177.300 -0.004 0.000 1.252 253 P CA -0.546 62.630 63.100 0.126 0.000 0.811 253 P CB 0.910 32.612 31.700 0.003 0.000 1.035 254 K N 2.240 122.557 120.400 -0.137 0.000 2.234 254 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 254 K C -0.272 176.287 176.600 -0.068 0.000 1.039 254 K CA -0.201 56.053 56.287 -0.057 0.000 0.928 254 K CB -0.086 32.387 32.500 -0.045 0.000 1.039 254 K HN 0.373 nan 8.250 nan 0.000 0.470 255 I N 0.000 120.556 120.570 -0.023 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 255 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494