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 1v11_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQFPGASAEF IDKLEFIQPN VISGIPIYRV MDRQGQIINP SEDPHLPKEK DATA SEQUENCE VLKLYKSMTL LNTMDRILYE SQRQGRISFY MTNYGEEGTH VGSAAALDNT DATA SEQUENCE DLVFGQYREA GVLMYRDYPL ELFMAQCYGN ISDLGKGRQM PVHYGCKERH DATA SEQUENCE FVTISSPLAT QIPQAVGAAY AAKRANANRV VICYFGEGAA SEGDAHAGFN DATA SEQUENCE FAATLECPII FFCRNNGYAI STPTSEQYRG DGIAARGPGY GIMSIRVDGN DATA SEQUENCE DVFAVYNATK EARRRAVAEN QPFLIEAMTY AIXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDHPI SRLRHYLLSQ GWWDEEQEKA WRKQSRRKVM EAFEQAERKP DATA SEQUENCE KPNPNLLFSD VYQEMPAQLR KQQESLARHL QTYGEHYPLD HFDK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.146 177.300 -0.257 0.000 1.155 7 P CA 0.000 62.839 63.100 -0.434 0.000 0.800 7 P CB 0.000 31.216 31.700 -0.807 0.000 0.726 8 Q N 2.120 121.696 119.800 -0.374 0.000 2.462 8 Q HA 0.323 4.664 4.340 0.001 0.000 0.395 8 Q C -0.932 174.860 176.000 -0.347 0.000 0.911 8 Q CA 0.031 55.655 55.803 -0.298 0.000 1.112 8 Q CB 0.644 29.232 28.738 -0.250 0.000 1.350 8 Q HN 0.404 nan 8.270 nan 0.000 0.407 9 F N 1.882 121.801 119.950 -0.051 0.000 2.427 9 F HA 0.332 4.859 4.527 0.001 0.000 0.346 9 F C -1.022 174.755 175.800 -0.039 0.000 1.120 9 F CA -2.167 55.811 58.000 -0.037 0.000 1.033 9 F CB 1.098 40.073 39.000 -0.041 0.000 1.126 9 F HN 0.020 nan 8.300 nan 0.000 0.462 10 P HA -0.045 nan 4.420 nan 0.000 0.221 10 P C 1.519 178.853 177.300 0.058 0.000 1.150 10 P CA 1.026 64.169 63.100 0.073 0.000 0.800 10 P CB 0.136 31.869 31.700 0.056 0.000 0.787 11 G N -0.461 108.381 108.800 0.069 0.000 2.484 11 G HA2 0.250 4.211 3.960 0.001 0.000 0.218 11 G HA3 0.250 4.211 3.960 0.001 0.000 0.218 11 G C 0.554 175.455 174.900 0.001 0.000 1.130 11 G CA 0.712 45.824 45.100 0.019 0.000 0.784 11 G HN 0.655 nan 8.290 nan 0.000 0.543 12 A N -1.180 121.650 122.820 0.017 0.000 2.604 12 A HA 0.672 4.992 4.320 0.001 0.000 0.295 12 A C -0.796 176.787 177.584 -0.001 0.000 1.067 12 A CA -0.232 51.801 52.037 -0.008 0.000 0.683 12 A CB 1.105 20.084 19.000 -0.035 0.000 1.281 12 A HN 0.413 nan 8.150 nan 0.000 0.407 13 S N 0.172 115.858 115.700 -0.023 0.000 2.438 13 S HA 0.779 5.250 4.470 0.001 0.000 0.316 13 S C -0.311 174.258 174.600 -0.051 0.000 1.084 13 S CA 0.416 58.595 58.200 -0.034 0.000 1.107 13 S CB 0.315 63.496 63.200 -0.032 0.000 0.981 13 S HN 2.329 nan 8.310 nan 0.000 0.466 14 A N 4.203 126.978 122.820 -0.075 0.000 2.597 14 A HA 0.663 4.983 4.320 0.001 0.000 0.292 14 A C -1.095 176.394 177.584 -0.158 0.000 1.057 14 A CA -0.832 51.148 52.037 -0.096 0.000 0.674 14 A CB 0.838 19.784 19.000 -0.090 0.000 1.278 14 A HN 0.618 nan 8.150 nan 0.000 0.416 15 E N 0.009 120.131 120.200 -0.131 0.000 2.322 15 E HA 0.543 4.894 4.350 0.001 0.000 0.257 15 E C -0.850 175.630 176.600 -0.200 0.000 1.155 15 E CA -0.098 56.213 56.400 -0.149 0.000 0.936 15 E CB 0.350 30.026 29.700 -0.040 0.000 1.130 15 E HN 0.421 nan 8.360 nan 0.000 0.465 16 F N 0.527 120.491 119.950 0.023 0.000 2.406 16 F HA 0.337 4.864 4.527 0.001 0.000 0.327 16 F C 0.749 176.549 175.800 -0.000 0.000 1.153 16 F CA -0.267 57.745 58.000 0.019 0.000 1.218 16 F CB 0.428 39.442 39.000 0.023 0.000 1.215 16 F HN 0.193 nan 8.300 nan 0.000 0.570 17 I N 1.605 122.304 120.570 0.216 0.000 2.582 17 I HA 0.258 4.428 4.170 0.001 0.000 0.292 17 I C -0.362 175.795 176.117 0.067 0.000 1.066 17 I CA -0.581 60.778 61.300 0.098 0.000 1.053 17 I CB 1.696 39.721 38.000 0.041 0.000 1.241 17 I HN 0.699 nan 8.210 nan 0.000 0.421 18 D N 6.219 126.639 120.400 0.033 0.000 2.363 18 D HA 0.058 4.699 4.640 0.001 0.000 0.214 18 D C -0.425 175.869 176.300 -0.010 0.000 1.093 18 D CA -0.027 53.974 54.000 0.002 0.000 0.837 18 D CB 0.242 41.038 40.800 -0.007 0.000 0.948 18 D HN 0.464 nan 8.370 nan 0.000 0.507 19 K N 0.235 120.628 120.400 -0.011 0.000 2.375 19 K HA 0.432 4.753 4.320 0.001 0.000 0.249 19 K C -0.719 175.855 176.600 -0.043 0.000 0.942 19 K CA -1.070 55.205 56.287 -0.021 0.000 0.806 19 K CB 2.383 34.877 32.500 -0.012 0.000 1.227 19 K HN -0.009 nan 8.250 nan 0.000 0.430 20 L N 2.057 123.247 121.223 -0.055 0.000 2.361 20 L HA 0.187 4.528 4.340 0.001 0.000 0.278 20 L C -0.866 175.944 176.870 -0.100 0.000 1.113 20 L CA 0.329 55.104 54.840 -0.110 0.000 0.849 20 L CB 0.313 42.318 42.059 -0.091 0.000 1.155 20 L HN 0.734 nan 8.230 nan 0.000 0.452 21 E N 4.890 124.990 120.200 -0.167 0.000 2.317 21 E HA 0.238 4.589 4.350 0.001 0.000 0.270 21 E C -1.431 175.069 176.600 -0.167 0.000 0.899 21 E CA -0.552 55.796 56.400 -0.087 0.000 0.814 21 E CB 1.504 31.182 29.700 -0.036 0.000 1.296 21 E HN 0.346 nan 8.360 nan 0.000 0.404 22 F N 2.170 122.117 119.950 -0.004 0.000 2.471 22 F HA 0.236 4.764 4.527 0.001 0.000 0.353 22 F C 0.750 176.545 175.800 -0.009 0.000 1.113 22 F CA -0.186 57.809 58.000 -0.008 0.000 1.262 22 F CB 0.439 39.434 39.000 -0.008 0.000 1.146 22 F HN 0.333 nan 8.300 nan 0.000 0.578 23 I N 3.433 124.099 120.570 0.160 0.000 2.416 23 I HA 0.105 4.275 4.170 0.001 0.000 0.288 23 I C 0.037 176.209 176.117 0.091 0.000 1.051 23 I CA -0.060 61.292 61.300 0.088 0.000 1.375 23 I CB 0.484 38.510 38.000 0.042 0.000 1.407 23 I HN 0.453 nan 8.210 nan 0.000 0.516 24 Q N 6.974 126.811 119.800 0.061 0.000 2.230 24 Q HA 0.415 4.756 4.340 0.001 0.000 0.253 24 Q C -2.181 173.834 176.000 0.024 0.000 0.919 24 Q CA -1.818 54.010 55.803 0.041 0.000 0.908 24 Q CB 1.210 29.969 28.738 0.035 0.000 1.245 24 Q HN 0.355 nan 8.270 nan 0.000 0.437 25 P HA 0.072 nan 4.420 nan 0.000 0.271 25 P C -1.037 176.269 177.300 0.010 0.000 1.216 25 P CA -0.268 62.837 63.100 0.009 0.000 0.776 25 P CB 0.508 32.214 31.700 0.010 0.000 0.881 26 N N 2.221 120.925 118.700 0.006 0.000 2.949 26 N HA 0.104 4.845 4.740 0.001 0.000 0.243 26 N C 0.368 175.883 175.510 0.009 0.000 1.113 26 N CA -0.258 52.796 53.050 0.008 0.000 0.980 26 N CB 0.960 39.450 38.487 0.005 0.000 1.256 26 N HN 0.066 nan 8.380 nan 0.000 0.508 27 V N 0.592 120.515 119.914 0.016 0.000 2.795 27 V HA -0.027 4.094 4.120 0.001 0.000 0.243 27 V C 1.970 178.079 176.094 0.026 0.000 1.069 27 V CA 0.439 62.753 62.300 0.024 0.000 1.089 27 V CB -0.105 31.741 31.823 0.037 0.000 0.756 27 V HN 0.344 nan 8.190 nan 0.000 0.471 28 I N -0.008 120.575 120.570 0.022 0.000 2.361 28 I HA -0.085 4.086 4.170 0.001 0.000 0.251 28 I C 1.459 177.588 176.117 0.019 0.000 1.133 28 I CA 1.229 62.542 61.300 0.021 0.000 1.413 28 I CB -0.337 37.673 38.000 0.018 0.000 1.073 28 I HN 0.133 nan 8.210 nan 0.000 0.424 29 S N 0.574 116.283 115.700 0.016 0.000 2.328 29 S HA 0.608 5.079 4.470 0.001 0.000 0.204 29 S C 0.388 174.994 174.600 0.010 0.000 1.475 29 S CA -0.563 57.645 58.200 0.014 0.000 1.148 29 S CB -0.389 62.818 63.200 0.012 0.000 1.077 29 S HN 0.353 nan 8.310 nan 0.000 0.479 30 G N 1.953 110.760 108.800 0.011 0.000 2.563 30 G HA2 0.484 4.445 3.960 0.001 0.000 0.283 30 G HA3 0.484 4.445 3.960 0.001 0.000 0.283 30 G C -0.010 174.891 174.900 0.001 0.000 1.309 30 G CA -0.846 44.257 45.100 0.005 0.000 1.022 30 G HN 0.663 nan 8.290 nan 0.000 0.501 31 I N 2.534 123.100 120.570 -0.008 0.000 2.741 31 I HA 0.031 4.201 4.170 0.001 0.000 0.288 31 I C -1.348 174.769 176.117 0.000 0.000 1.192 31 I CA -0.887 60.406 61.300 -0.010 0.000 1.426 31 I CB 0.632 38.617 38.000 -0.025 0.000 1.367 31 I HN 0.269 nan 8.210 nan 0.000 0.563 32 P HA 0.181 nan 4.420 nan 0.000 0.272 32 P C -0.553 176.768 177.300 0.035 0.000 1.240 32 P CA -0.101 63.013 63.100 0.024 0.000 0.791 32 P CB 0.769 32.488 31.700 0.031 0.000 0.978 33 I N 1.618 122.214 120.570 0.043 0.000 2.297 33 I HA 0.137 4.308 4.170 0.001 0.000 0.291 33 I C 0.290 176.466 176.117 0.099 0.000 1.033 33 I CA -0.964 60.365 61.300 0.049 0.000 1.253 33 I CB 0.190 38.200 38.000 0.017 0.000 1.396 33 I HN 0.319 nan 8.210 nan 0.000 0.476 34 Y N 8.637 128.925 120.300 -0.020 0.000 2.442 34 Y HA 0.284 4.835 4.550 0.001 0.000 0.330 34 Y C 0.099 175.999 175.900 -0.000 0.000 1.129 34 Y CA -0.216 57.879 58.100 -0.009 0.000 1.365 34 Y CB 0.340 38.793 38.460 -0.012 0.000 1.233 34 Y HN 0.548 nan 8.280 nan 0.000 0.529 35 R N 5.034 125.293 120.500 -0.401 0.000 2.651 35 R HA 0.540 4.880 4.340 0.001 0.000 0.278 35 R C -1.632 174.384 176.300 -0.473 0.000 1.010 35 R CA -0.584 55.279 56.100 -0.396 0.000 0.896 35 R CB 1.590 31.800 30.300 -0.150 0.000 1.211 35 R HN 0.650 nan 8.270 nan 0.000 0.456 36 V N 3.151 122.844 119.914 -0.368 0.000 2.908 36 V HA 0.175 4.296 4.120 0.001 0.000 0.240 36 V C 0.838 176.889 176.094 -0.071 0.000 1.117 36 V CA 1.002 63.171 62.300 -0.219 0.000 1.133 36 V CB 0.177 31.915 31.823 -0.142 0.000 0.857 36 V HN 0.777 nan 8.190 nan 0.000 0.478 37 M N 0.707 120.289 119.600 -0.031 0.000 2.535 37 M HA 0.665 5.146 4.480 0.001 0.000 0.314 37 M C -0.874 175.434 176.300 0.014 0.000 1.153 37 M CA -0.892 54.422 55.300 0.024 0.000 0.924 37 M CB 1.835 34.489 32.600 0.091 0.000 1.710 37 M HN 0.201 nan 8.290 nan 0.000 0.451 38 D N 1.750 122.169 120.400 0.032 0.000 2.414 38 D HA 0.218 4.859 4.640 0.001 0.000 0.259 38 D C 0.481 176.814 176.300 0.055 0.000 1.269 38 D CA -0.355 53.664 54.000 0.032 0.000 1.028 38 D CB 0.643 41.459 40.800 0.026 0.000 1.093 38 D HN 0.745 nan 8.370 nan 0.000 0.545 39 R N -1.412 119.122 120.500 0.056 0.000 2.237 39 R HA -0.024 4.317 4.340 0.001 0.000 0.219 39 R C 1.109 177.467 176.300 0.097 0.000 1.080 39 R CA 0.751 56.903 56.100 0.088 0.000 0.995 39 R CB 0.008 30.354 30.300 0.078 0.000 0.875 39 R HN 0.415 nan 8.270 nan 0.000 0.462 40 Q N -0.638 119.178 119.800 0.026 0.000 2.246 40 Q HA 0.162 4.502 4.340 0.001 0.000 0.202 40 Q C 0.796 176.827 176.000 0.052 0.000 0.883 40 Q CA 0.571 56.330 55.803 -0.073 0.000 0.952 40 Q CB 1.137 29.812 28.738 -0.106 0.000 1.078 40 Q HN 0.447 nan 8.270 nan 0.000 0.493 41 G N 1.382 110.269 108.800 0.145 0.000 2.160 41 G HA2 -0.224 3.737 3.960 0.001 0.000 0.251 41 G HA3 -0.224 3.737 3.960 0.001 0.000 0.251 41 G C -0.100 174.936 174.900 0.227 0.000 1.008 41 G CA -0.011 45.221 45.100 0.219 0.000 0.724 41 G HN 0.222 nan 8.290 nan 0.000 0.514 42 Q N -0.018 119.862 119.800 0.133 0.000 2.241 42 Q HA 0.495 4.835 4.340 0.001 0.000 0.254 42 Q C 0.723 176.785 176.000 0.104 0.000 0.917 42 Q CA -0.878 54.992 55.803 0.112 0.000 0.919 42 Q CB 1.557 30.324 28.738 0.049 0.000 1.237 42 Q HN 0.282 nan 8.270 nan 0.000 0.434 43 I N 3.416 124.051 120.570 0.109 0.000 2.598 43 I HA -0.045 4.126 4.170 0.001 0.000 0.284 43 I C 1.608 177.741 176.117 0.027 0.000 1.140 43 I CA 0.369 61.700 61.300 0.052 0.000 1.420 43 I CB 0.103 38.121 38.000 0.031 0.000 1.387 43 I HN 0.677 nan 8.210 nan 0.000 0.553 44 I N 4.740 125.315 120.570 0.009 0.000 2.400 44 I HA -0.076 4.095 4.170 0.001 0.000 0.248 44 I C 0.779 176.903 176.117 0.011 0.000 1.109 44 I CA 0.810 62.115 61.300 0.008 0.000 1.425 44 I CB 0.053 38.052 38.000 -0.002 0.000 1.094 44 I HN 0.578 nan 8.210 nan 0.000 0.425 45 N N 0.279 118.982 118.700 0.006 0.000 2.577 45 N HA 0.216 4.957 4.740 0.001 0.000 0.275 45 N C -2.182 173.331 175.510 0.005 0.000 1.091 45 N CA -1.998 51.062 53.050 0.016 0.000 0.843 45 N CB 1.676 40.182 38.487 0.033 0.000 1.295 45 N HN -0.243 nan 8.380 nan 0.000 0.530 46 P HA -0.150 nan 4.420 nan 0.000 0.217 46 P C 1.243 178.547 177.300 0.006 0.000 1.148 46 P CA 1.294 64.402 63.100 0.014 0.000 0.828 46 P CB 0.226 31.955 31.700 0.049 0.000 0.783 47 S N -0.896 114.817 115.700 0.021 0.000 2.465 47 S HA -0.153 4.318 4.470 0.001 0.000 0.241 47 S C 1.514 176.119 174.600 0.009 0.000 1.000 47 S CA 1.057 59.271 58.200 0.023 0.000 0.964 47 S CB -0.816 62.402 63.200 0.030 0.000 0.763 47 S HN 0.144 nan 8.310 nan 0.000 0.512 48 E N 0.978 121.177 120.200 -0.002 0.000 2.481 48 E HA 0.178 4.529 4.350 0.001 0.000 0.198 48 E C -0.271 176.274 176.600 -0.091 0.000 1.027 48 E CA -0.090 56.320 56.400 0.017 0.000 0.900 48 E CB -0.186 29.573 29.700 0.099 0.000 0.993 48 E HN 0.546 nan 8.360 nan 0.000 0.482 49 D N 2.626 122.891 120.400 -0.225 0.000 2.434 49 D HA -0.011 4.629 4.640 0.001 0.000 0.252 49 D C -1.401 174.600 176.300 -0.497 0.000 1.185 49 D CA -1.443 52.269 54.000 -0.481 0.000 0.886 49 D CB 1.412 41.744 40.800 -0.780 0.000 1.148 49 D HN -0.063 nan 8.370 nan 0.000 0.483 50 P HA -0.060 nan 4.420 nan 0.000 0.241 50 P C -0.204 176.965 177.300 -0.217 0.000 1.191 50 P CA 0.144 63.098 63.100 -0.243 0.000 0.771 50 P CB 0.036 31.625 31.700 -0.186 0.000 0.929 51 H N -0.525 118.436 119.070 -0.181 0.000 2.445 51 H HA -0.144 4.413 4.556 0.001 0.000 0.322 51 H C 0.268 175.568 175.328 -0.046 0.000 1.053 51 H CA 0.170 56.170 56.048 -0.080 0.000 1.109 51 H CB -2.323 27.434 29.762 -0.008 0.000 1.546 51 H HN 0.307 nan 8.280 nan 0.000 0.397 52 L N 1.847 123.030 121.223 -0.066 0.000 2.485 52 L HA 0.067 4.408 4.340 0.001 0.000 0.275 52 L C -1.022 175.926 176.870 0.129 0.000 1.207 52 L CA -1.436 53.395 54.840 -0.015 0.000 0.855 52 L CB 0.089 42.079 42.059 -0.116 0.000 1.114 52 L HN 0.089 nan 8.230 nan 0.000 0.485 53 P HA 0.016 nan 4.420 nan 0.000 0.272 53 P C 0.184 177.412 177.300 -0.121 0.000 1.230 53 P CA -0.447 62.663 63.100 0.016 0.000 0.788 53 P CB 0.819 32.511 31.700 -0.013 0.000 0.949 54 K N 1.467 121.593 120.400 -0.456 0.000 2.044 54 K HA -0.240 4.080 4.320 0.001 0.000 0.210 54 K C 1.854 178.183 176.600 -0.452 0.000 1.049 54 K CA 1.911 57.594 56.287 -1.008 0.000 0.927 54 K CB -0.174 31.469 32.500 -1.428 0.000 0.713 54 K HN 0.485 nan 8.250 nan 0.000 0.443 55 E N 0.644 120.678 120.200 -0.277 0.000 2.070 55 E HA -0.270 4.080 4.350 0.001 0.000 0.197 55 E C 2.030 178.583 176.600 -0.079 0.000 1.004 55 E CA 1.691 57.999 56.400 -0.154 0.000 0.805 55 E CB 0.026 29.663 29.700 -0.105 0.000 0.744 55 E HN 0.232 nan 8.360 nan 0.000 0.451 56 K N -0.196 120.182 120.400 -0.035 0.000 2.057 56 K HA -0.108 4.212 4.320 0.001 0.000 0.206 56 K C 2.019 178.666 176.600 0.080 0.000 1.050 56 K CA 1.272 57.587 56.287 0.047 0.000 0.935 56 K CB 0.062 32.602 32.500 0.066 0.000 0.715 56 K HN 0.022 nan 8.250 nan 0.000 0.439 57 V N 1.487 121.456 119.914 0.092 0.000 2.407 57 V HA -0.237 3.884 4.120 0.001 0.000 0.248 57 V C 2.211 178.370 176.094 0.108 0.000 1.055 57 V CA 1.530 63.947 62.300 0.194 0.000 1.049 57 V CB -0.396 31.716 31.823 0.481 0.000 0.662 57 V HN 0.312 nan 8.190 nan 0.000 0.455 58 L N -0.139 121.087 121.223 0.005 0.000 2.083 58 L HA -0.205 4.136 4.340 0.001 0.000 0.209 58 L C 2.592 179.410 176.870 -0.087 0.000 1.083 58 L CA 1.885 56.672 54.840 -0.090 0.000 0.752 58 L CB -0.589 41.387 42.059 -0.138 0.000 0.899 58 L HN 0.310 nan 8.230 nan 0.000 0.433 59 K N 0.639 121.018 120.400 -0.035 0.000 2.063 59 K HA -0.185 4.136 4.320 0.001 0.000 0.208 59 K C 2.128 178.784 176.600 0.093 0.000 1.048 59 K CA 1.236 57.520 56.287 -0.004 0.000 0.928 59 K CB -0.069 32.444 32.500 0.022 0.000 0.713 59 K HN 0.218 nan 8.250 nan 0.000 0.442 60 L N -0.147 121.164 121.223 0.146 0.000 2.012 60 L HA -0.231 4.110 4.340 0.001 0.000 0.210 60 L C 2.520 179.431 176.870 0.068 0.000 1.073 60 L CA 1.587 56.509 54.840 0.136 0.000 0.748 60 L CB -0.731 41.371 42.059 0.072 0.000 0.891 60 L HN 0.266 nan 8.230 nan 0.000 0.431 61 Y N 1.055 121.292 120.300 -0.105 0.000 2.145 61 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 61 Y C 2.566 178.382 175.900 -0.140 0.000 1.145 61 Y CA 1.659 59.651 58.100 -0.180 0.000 1.148 61 Y CB -0.110 38.127 38.460 -0.372 0.000 0.981 61 Y HN 0.006 nan 8.280 nan 0.000 0.507 62 K N -0.759 119.495 120.400 -0.243 0.000 2.103 62 K HA -0.093 4.228 4.320 0.001 0.000 0.204 62 K C 2.289 178.935 176.600 0.077 0.000 1.052 62 K CA 1.273 57.407 56.287 -0.256 0.000 0.945 62 K CB -0.165 31.959 32.500 -0.627 0.000 0.722 62 K HN 0.156 nan 8.250 nan 0.000 0.443 63 S N 1.153 116.885 115.700 0.053 0.000 2.356 63 S HA -0.124 4.346 4.470 0.001 0.000 0.223 63 S C 1.919 176.569 174.600 0.083 0.000 1.032 63 S CA 1.267 59.537 58.200 0.118 0.000 1.005 63 S CB -0.100 63.210 63.200 0.184 0.000 0.867 63 S HN 0.245 nan 8.310 nan 0.000 0.449 64 M N 1.089 120.701 119.600 0.021 0.000 2.086 64 M HA -0.124 4.357 4.480 0.001 0.000 0.261 64 M C 2.561 178.854 176.300 -0.012 0.000 1.067 64 M CA 1.788 57.090 55.300 0.002 0.000 1.116 64 M CB -0.932 31.650 32.600 -0.030 0.000 1.348 64 M HN 0.533 nan 8.290 nan 0.000 0.407 65 T N -0.819 113.684 114.554 -0.084 0.000 2.857 65 T HA -0.109 4.242 4.350 0.001 0.000 0.266 65 T C 1.644 176.372 174.700 0.046 0.000 1.048 65 T CA 0.800 62.883 62.100 -0.028 0.000 1.139 65 T CB -0.583 68.260 68.868 -0.042 0.000 0.874 65 T HN 0.228 nan 8.240 nan 0.000 0.455 66 L N 0.689 121.993 121.223 0.135 0.000 2.046 66 L HA 0.179 4.520 4.340 0.001 0.000 0.208 66 L C 2.296 179.161 176.870 -0.009 0.000 1.077 66 L CA 1.281 56.156 54.840 0.059 0.000 0.747 66 L CB -1.078 41.085 42.059 0.174 0.000 0.896 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 L N 0.070 121.292 121.223 -0.002 0.000 2.012 67 L HA -0.267 4.074 4.340 0.001 0.000 0.210 67 L C 2.389 179.247 176.870 -0.020 0.000 1.073 67 L CA 2.060 56.865 54.840 -0.058 0.000 0.748 67 L CB -1.143 40.895 42.059 -0.037 0.000 0.891 67 L HN 0.514 nan 8.230 nan 0.000 0.431 68 N N -1.300 117.426 118.700 0.045 0.000 2.166 68 N HA -0.189 4.552 4.740 0.001 0.000 0.186 68 N C 1.588 177.150 175.510 0.087 0.000 1.019 68 N CA 1.966 55.095 53.050 0.132 0.000 0.856 68 N CB -0.007 38.556 38.487 0.127 0.000 0.993 68 N HN 0.463 nan 8.380 nan 0.000 0.426 69 T N 1.365 115.916 114.554 -0.006 0.000 2.708 69 T HA -0.118 4.232 4.350 0.001 0.000 0.266 69 T C 1.961 176.623 174.700 -0.063 0.000 1.037 69 T CA 1.198 63.264 62.100 -0.056 0.000 1.146 69 T CB -0.136 68.656 68.868 -0.126 0.000 0.865 69 T HN 0.281 nan 8.240 nan 0.000 0.435 70 M N 1.062 120.620 119.600 -0.071 0.000 2.080 70 M HA -0.169 4.312 4.480 0.001 0.000 0.260 70 M C 1.765 178.020 176.300 -0.074 0.000 1.068 70 M CA 1.804 57.052 55.300 -0.087 0.000 1.109 70 M CB -0.212 32.306 32.600 -0.136 0.000 1.342 70 M HN 0.027 nan 8.290 nan 0.000 0.405 71 D N 0.093 120.484 120.400 -0.015 0.000 2.133 71 D HA -0.174 4.466 4.640 0.001 0.000 0.195 71 D C 2.038 178.353 176.300 0.026 0.000 0.997 71 D CA 1.396 55.410 54.000 0.024 0.000 0.840 71 D CB -0.272 40.449 40.800 -0.132 0.000 0.947 71 D HN 0.425 nan 8.370 nan 0.000 0.452 72 R N -0.090 120.459 120.500 0.082 0.000 2.081 72 R HA -0.027 4.314 4.340 0.001 0.000 0.235 72 R C 2.553 178.838 176.300 -0.024 0.000 1.131 72 R CA 0.755 56.907 56.100 0.088 0.000 0.960 72 R CB -0.209 30.112 30.300 0.034 0.000 0.856 72 R HN 0.256 nan 8.270 nan 0.000 0.436 73 I N 0.529 121.017 120.570 -0.136 0.000 2.286 73 I HA -0.251 3.920 4.170 0.001 0.000 0.245 73 I C 2.101 178.029 176.117 -0.315 0.000 1.104 73 I CA 1.186 62.319 61.300 -0.279 0.000 1.397 73 I CB -0.114 37.671 38.000 -0.358 0.000 1.072 73 I HN 0.139 nan 8.210 nan 0.000 0.417 74 L N -0.823 120.193 121.223 -0.344 0.000 2.156 74 L HA -0.202 4.139 4.340 0.001 0.000 0.208 74 L C 2.630 179.127 176.870 -0.622 0.000 1.095 74 L CA 1.036 55.556 54.840 -0.533 0.000 0.770 74 L CB -0.647 40.842 42.059 -0.950 0.000 0.914 74 L HN 0.238 nan 8.230 nan 0.000 0.439 75 Y N 1.519 121.481 120.300 -0.564 0.000 2.128 75 Y HA -0.351 4.200 4.550 0.001 0.000 0.284 75 Y C 2.618 178.433 175.900 -0.141 0.000 1.154 75 Y CA 2.188 60.151 58.100 -0.229 0.000 1.149 75 Y CB -0.032 38.414 38.460 -0.023 0.000 0.976 75 Y HN 0.180 nan 8.280 nan 0.000 0.505 76 E N -0.230 119.924 120.200 -0.075 0.000 2.077 76 E HA -0.208 4.143 4.350 0.001 0.000 0.193 76 E C 2.475 178.986 176.600 -0.148 0.000 0.989 76 E CA 1.646 57.978 56.400 -0.113 0.000 0.800 76 E CB -0.715 28.947 29.700 -0.063 0.000 0.746 76 E HN 0.367 nan 8.360 nan 0.000 0.452 77 S N -0.635 114.988 115.700 -0.127 0.000 2.383 77 S HA -0.217 4.254 4.470 0.001 0.000 0.229 77 S C 1.945 176.491 174.600 -0.090 0.000 1.030 77 S CA 1.560 59.755 58.200 -0.008 0.000 1.002 77 S CB -0.355 62.963 63.200 0.196 0.000 0.829 77 S HN 0.381 nan 8.310 nan 0.000 0.467 78 Q N 0.623 120.305 119.800 -0.196 0.000 2.123 78 Q HA -0.033 4.307 4.340 0.001 0.000 0.199 78 Q C 2.190 178.063 176.000 -0.212 0.000 0.966 78 Q CA 0.997 56.681 55.803 -0.198 0.000 0.845 78 Q CB -0.227 28.379 28.738 -0.219 0.000 0.907 78 Q HN 0.486 nan 8.270 nan 0.000 0.439 79 R N 0.263 120.586 120.500 -0.294 0.000 2.115 79 R HA -0.084 4.257 4.340 0.001 0.000 0.230 79 R C 1.959 178.185 176.300 -0.123 0.000 1.111 79 R CA 1.002 56.958 56.100 -0.240 0.000 0.976 79 R CB -0.195 29.939 30.300 -0.276 0.000 0.870 79 R HN 0.475 nan 8.270 nan 0.000 0.445 80 Q N -0.405 119.339 119.800 -0.093 0.000 2.444 80 Q HA 0.082 4.422 4.340 0.001 0.000 0.206 80 Q C 0.730 176.713 176.000 -0.028 0.000 0.948 80 Q CA 0.480 56.258 55.803 -0.042 0.000 0.946 80 Q CB 0.450 29.182 28.738 -0.011 0.000 1.027 80 Q HN 0.528 nan 8.270 nan 0.000 0.513 81 G N 1.570 110.342 108.800 -0.047 0.000 2.166 81 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 81 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 81 G C 0.849 175.734 174.900 -0.024 0.000 0.986 81 G CA 0.645 45.725 45.100 -0.033 0.000 0.683 81 G HN 0.346 nan 8.290 nan 0.000 0.527 82 R N -0.270 120.223 120.500 -0.011 0.000 2.090 82 R HA 0.165 4.506 4.340 0.001 0.000 0.228 82 R C 1.772 178.004 176.300 -0.113 0.000 1.110 82 R CA 1.515 57.627 56.100 0.020 0.000 0.973 82 R CB -0.122 30.260 30.300 0.136 0.000 0.869 82 R HN 0.779 nan 8.270 nan 0.000 0.440 83 I N -2.850 117.602 120.570 -0.195 0.000 2.797 83 I HA 0.264 4.434 4.170 0.001 0.000 0.307 83 I C 1.025 177.069 176.117 -0.122 0.000 1.033 83 I CA -0.667 60.466 61.300 -0.278 0.000 1.071 83 I CB 2.155 39.910 38.000 -0.408 0.000 1.255 83 I HN -0.169 nan 8.210 nan 0.000 0.445 84 S N 2.705 118.359 115.700 -0.077 0.000 2.528 84 S HA 0.240 4.711 4.470 0.001 0.000 0.219 84 S C -0.006 174.652 174.600 0.097 0.000 0.985 84 S CA 0.062 58.259 58.200 -0.005 0.000 0.914 84 S CB -0.272 62.919 63.200 -0.015 0.000 0.776 84 S HN 0.722 nan 8.310 nan 0.000 0.526 85 F N -0.313 119.572 119.950 -0.109 0.000 2.708 85 F HA 0.614 5.142 4.527 0.001 0.000 0.309 85 F C -2.114 173.672 175.800 -0.024 0.000 1.120 85 F CA -1.163 56.775 58.000 -0.104 0.000 0.978 85 F CB 1.094 39.991 39.000 -0.171 0.000 1.283 85 F HN 0.046 nan 8.300 nan 0.000 0.439 86 Y N 5.740 125.591 120.300 -0.748 0.000 2.474 86 Y HA 0.661 5.212 4.550 0.001 0.000 0.326 86 Y C -2.053 173.397 175.900 -0.751 0.000 1.160 86 Y CA -1.239 56.518 58.100 -0.571 0.000 1.056 86 Y CB 1.627 39.931 38.460 -0.258 0.000 1.330 86 Y HN 0.542 nan 8.280 nan 0.000 0.447 87 M N 5.148 124.044 119.600 -1.173 0.000 2.190 87 M HA 0.333 4.813 4.480 0.001 0.000 0.312 87 M C -0.082 175.705 176.300 -0.855 0.000 0.990 87 M CA -0.637 54.171 55.300 -0.820 0.000 0.927 87 M CB 1.387 33.582 32.600 -0.676 0.000 1.571 87 M HN 0.805 nan 8.290 nan 0.000 0.427 88 T N -0.717 113.539 114.554 -0.496 0.000 2.816 88 T HA 0.402 4.753 4.350 0.001 0.000 0.282 88 T C 0.666 175.133 174.700 -0.389 0.000 0.993 88 T CA -0.555 61.245 62.100 -0.500 0.000 0.994 88 T CB 1.112 69.506 68.868 -0.789 0.000 1.025 88 T HN 0.611 nan 8.240 nan 0.000 0.529 89 N N -0.362 118.103 118.700 -0.392 0.000 2.204 89 N HA 0.087 4.828 4.740 0.001 0.000 0.219 89 N C -0.849 174.652 175.510 -0.015 0.000 1.151 89 N CA -0.088 52.857 53.050 -0.175 0.000 0.867 89 N CB 0.170 38.572 38.487 -0.142 0.000 1.043 89 N HN 0.556 nan 8.380 nan 0.000 0.516 90 Y N 1.072 121.398 120.300 0.043 0.000 2.632 90 Y HA 0.215 4.765 4.550 0.001 0.000 0.329 90 Y C 1.847 177.807 175.900 0.099 0.000 1.174 90 Y CA 0.388 58.549 58.100 0.102 0.000 1.469 90 Y CB 0.019 38.519 38.460 0.066 0.000 1.242 90 Y HN 0.265 nan 8.280 nan 0.000 0.540 91 G N 2.179 111.134 108.800 0.257 0.000 2.225 91 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 91 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 91 G C 0.800 175.715 174.900 0.024 0.000 0.988 91 G CA 0.306 45.438 45.100 0.052 0.000 0.625 91 G HN 0.537 nan 8.290 nan 0.000 0.527 92 E N -0.018 120.237 120.200 0.092 0.000 2.538 92 E HA 0.220 4.571 4.350 0.001 0.000 0.207 92 E C 1.689 178.402 176.600 0.189 0.000 1.002 92 E CA 0.382 56.882 56.400 0.167 0.000 0.952 92 E CB 0.356 30.195 29.700 0.232 0.000 1.031 92 E HN 0.624 nan 8.360 nan 0.000 0.476 93 E N 0.418 120.670 120.200 0.087 0.000 2.106 93 E HA -0.097 4.254 4.350 0.001 0.000 0.192 93 E C 2.018 178.650 176.600 0.054 0.000 0.984 93 E CA 1.369 57.821 56.400 0.086 0.000 0.806 93 E CB -0.262 29.498 29.700 0.100 0.000 0.750 93 E HN 0.277 nan 8.360 nan 0.000 0.458 94 G N 0.401 109.201 108.800 -0.001 0.000 2.408 94 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 94 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 94 G C 1.738 176.621 174.900 -0.029 0.000 1.156 94 G CA 1.256 46.338 45.100 -0.029 0.000 0.793 94 G HN 0.403 nan 8.290 nan 0.000 0.535 95 T N -0.768 113.767 114.554 -0.031 0.000 2.720 95 T HA -0.186 4.165 4.350 0.001 0.000 0.268 95 T C 2.050 176.524 174.700 -0.376 0.000 1.037 95 T CA 1.832 63.870 62.100 -0.103 0.000 1.144 95 T CB -0.505 68.311 68.868 -0.088 0.000 0.864 95 T HN 0.438 nan 8.240 nan 0.000 0.444 96 H N 0.913 119.912 119.070 -0.120 0.000 2.355 96 H HA 0.203 4.760 4.556 0.001 0.000 0.303 96 H C 2.659 177.912 175.328 -0.125 0.000 1.061 96 H CA 1.437 57.367 56.048 -0.198 0.000 1.368 96 H CB -0.334 29.299 29.762 -0.214 0.000 1.412 96 H HN 0.362 nan 8.280 nan 0.000 0.523 97 V N -1.439 118.482 119.914 0.012 0.000 2.453 97 V HA -0.005 4.115 4.120 0.001 0.000 0.247 97 V C 2.319 178.318 176.094 -0.159 0.000 1.048 97 V CA 1.895 64.167 62.300 -0.046 0.000 1.049 97 V CB -1.143 30.703 31.823 0.038 0.000 0.672 97 V HN 0.434 nan 8.190 nan 0.000 0.457 98 G N 0.979 109.735 108.800 -0.073 0.000 2.418 98 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 98 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 98 G C 1.844 176.764 174.900 0.032 0.000 1.158 98 G CA 1.613 46.717 45.100 0.007 0.000 0.771 98 G HN 0.801 nan 8.290 nan 0.000 0.545 99 S N 1.320 116.989 115.700 -0.052 0.000 2.371 99 S HA 0.182 4.652 4.470 0.001 0.000 0.224 99 S C 2.652 177.209 174.600 -0.071 0.000 1.029 99 S CA 1.381 59.542 58.200 -0.064 0.000 0.978 99 S CB -0.589 62.478 63.200 -0.222 0.000 0.833 99 S HN 0.569 nan 8.310 nan 0.000 0.466 100 A N 2.288 125.049 122.820 -0.098 0.000 1.940 100 A HA 0.173 4.494 4.320 0.001 0.000 0.219 100 A C 2.499 179.918 177.584 -0.276 0.000 1.176 100 A CA 1.936 53.913 52.037 -0.101 0.000 0.631 100 A CB -1.464 17.502 19.000 -0.056 0.000 0.814 100 A HN 0.905 nan 8.150 nan 0.000 0.446 101 A N -0.531 121.965 122.820 -0.540 0.000 2.015 101 A HA 0.262 4.582 4.320 0.001 0.000 0.219 101 A C 2.293 179.945 177.584 0.113 0.000 1.163 101 A CA 1.655 53.454 52.037 -0.397 0.000 0.646 101 A CB -0.688 18.129 19.000 -0.304 0.000 0.806 101 A HN 1.068 nan 8.150 nan 0.000 0.448 102 A N -0.813 122.013 122.820 0.010 0.000 2.167 102 A HA 0.400 4.720 4.320 0.001 0.000 0.214 102 A C 0.919 178.443 177.584 -0.100 0.000 1.151 102 A CA 0.069 51.980 52.037 -0.211 0.000 0.735 102 A CB -0.337 18.358 19.000 -0.508 0.000 0.802 102 A HN 0.442 nan 8.150 nan 0.000 0.467 103 L N 0.087 121.298 121.223 -0.020 0.000 2.421 103 L HA 0.307 4.647 4.340 0.001 0.000 0.263 103 L C -0.483 176.416 176.870 0.049 0.000 1.122 103 L CA -1.062 53.782 54.840 0.007 0.000 0.804 103 L CB 0.448 42.532 42.059 0.041 0.000 1.150 103 L HN 0.046 nan 8.230 nan 0.000 0.457 104 D N 0.534 120.951 120.400 0.027 0.000 2.372 104 D HA 0.036 4.676 4.640 0.001 0.000 0.243 104 D C 0.963 177.297 176.300 0.057 0.000 1.121 104 D CA -0.038 53.984 54.000 0.037 0.000 0.898 104 D CB 0.671 41.471 40.800 0.000 0.000 1.202 104 D HN 0.395 nan 8.370 nan 0.000 0.428 105 N N 0.247 118.994 118.700 0.078 0.000 2.289 105 N HA -0.133 4.607 4.740 0.001 0.000 0.184 105 N C 1.312 176.864 175.510 0.070 0.000 1.016 105 N CA 1.122 54.239 53.050 0.111 0.000 0.872 105 N CB -0.004 38.551 38.487 0.114 0.000 0.973 105 N HN 0.499 nan 8.380 nan 0.000 0.433 106 T N -2.235 112.273 114.554 -0.075 0.000 3.086 106 T HA 0.074 4.425 4.350 0.001 0.000 0.250 106 T C 0.240 174.730 174.700 -0.350 0.000 1.074 106 T CA -0.376 61.474 62.100 -0.416 0.000 0.988 106 T CB 0.101 68.732 68.868 -0.395 0.000 0.988 106 T HN -0.147 nan 8.240 nan 0.000 0.530 107 D N 2.101 122.433 120.400 -0.113 0.000 2.458 107 D HA 0.216 4.857 4.640 0.001 0.000 0.243 107 D C -0.128 176.177 176.300 0.009 0.000 1.146 107 D CA -0.292 53.680 54.000 -0.048 0.000 0.877 107 D CB 0.918 41.715 40.800 -0.004 0.000 1.176 107 D HN 0.212 nan 8.370 nan 0.000 0.461 108 L N 3.356 124.596 121.223 0.028 0.000 2.349 108 L HA 0.207 4.547 4.340 0.001 0.000 0.275 108 L C -0.748 176.172 176.870 0.082 0.000 1.115 108 L CA -0.193 54.689 54.840 0.069 0.000 0.820 108 L CB 1.263 43.374 42.059 0.087 0.000 1.135 108 L HN 0.091 nan 8.230 nan 0.000 0.445 109 V N 5.800 125.713 119.914 -0.001 0.000 2.459 109 V HA 0.467 4.587 4.120 0.001 0.000 0.295 109 V C -0.462 175.470 176.094 -0.270 0.000 1.029 109 V CA -0.431 61.868 62.300 -0.002 0.000 0.874 109 V CB 1.352 33.212 31.823 0.061 0.000 0.985 109 V HN 0.522 nan 8.190 nan 0.000 0.438 110 F N 2.207 122.107 119.950 -0.084 0.000 2.522 110 F HA 0.910 5.437 4.527 0.001 0.000 0.324 110 F C 0.763 176.564 175.800 0.001 0.000 1.077 110 F CA -0.055 57.878 58.000 -0.112 0.000 0.944 110 F CB 2.386 41.372 39.000 -0.023 0.000 1.175 110 F HN 0.686 nan 8.300 nan 0.000 0.468 111 G N 1.079 109.940 108.800 0.101 0.000 2.677 111 G HA2 0.488 4.449 3.960 0.001 0.000 0.283 111 G HA3 0.488 4.449 3.960 0.001 0.000 0.283 111 G C -1.248 173.718 174.900 0.111 0.000 1.221 111 G CA -0.238 44.978 45.100 0.194 0.000 0.851 111 G HN 0.562 nan 8.290 nan 0.000 0.504 112 Q N -2.934 116.932 119.800 0.110 0.000 2.209 112 Q HA 0.329 4.670 4.340 0.001 0.000 0.201 112 Q C 0.684 176.779 176.000 0.158 0.000 0.732 112 Q CA -0.241 55.565 55.803 0.005 0.000 0.555 112 Q CB 0.245 28.876 28.738 -0.178 0.000 2.685 112 Q HN 0.365 nan 8.270 nan 0.000 0.224 113 Y N 0.136 120.496 120.300 0.102 0.000 2.478 113 Y HA 0.315 4.866 4.550 0.001 0.000 0.261 113 Y C 0.895 176.784 175.900 -0.019 0.000 1.127 113 Y CA 0.407 58.549 58.100 0.070 0.000 1.288 113 Y CB 0.861 39.375 38.460 0.091 0.000 1.084 113 Y HN 0.164 nan 8.280 nan 0.000 0.530 114 R N 0.127 120.678 120.500 0.086 0.000 2.586 114 R HA 0.180 4.521 4.340 0.001 0.000 0.336 114 R C 0.060 175.996 176.300 -0.607 0.000 1.060 114 R CA 0.136 56.150 56.100 -0.145 0.000 1.079 114 R CB 0.254 30.539 30.300 -0.024 0.000 1.317 114 R HN 0.196 nan 8.270 nan 0.000 0.568 115 E N 0.298 120.294 120.200 -0.340 0.000 2.501 115 E HA 0.238 4.589 4.350 0.001 0.000 0.200 115 E C 1.326 177.860 176.600 -0.110 0.000 1.016 115 E CA 0.074 56.225 56.400 -0.415 0.000 0.921 115 E CB 0.677 30.345 29.700 -0.054 0.000 1.034 115 E HN 0.208 nan 8.360 nan 0.000 0.468 116 A N 0.439 123.223 122.820 -0.061 0.000 2.024 116 A HA -0.110 4.211 4.320 0.001 0.000 0.220 116 A C 2.261 179.831 177.584 -0.024 0.000 1.164 116 A CA 1.677 53.720 52.037 0.010 0.000 0.643 116 A CB -0.908 18.089 19.000 -0.004 0.000 0.806 116 A HN 0.367 nan 8.150 nan 0.000 0.451 117 G N -0.666 108.095 108.800 -0.065 0.000 2.448 117 G HA2 -0.064 3.897 3.960 0.001 0.000 0.219 117 G HA3 -0.064 3.897 3.960 0.001 0.000 0.219 117 G C 1.420 176.387 174.900 0.112 0.000 1.127 117 G CA 1.131 46.253 45.100 0.036 0.000 0.766 117 G HN 0.331 nan 8.290 nan 0.000 0.552 118 V N 0.769 120.735 119.914 0.086 0.000 2.307 118 V HA -0.120 4.001 4.120 0.001 0.000 0.245 118 V C 2.869 179.039 176.094 0.127 0.000 1.045 118 V CA 1.361 63.756 62.300 0.158 0.000 1.024 118 V CB -0.468 31.502 31.823 0.244 0.000 0.651 118 V HN 0.343 nan 8.190 nan 0.000 0.449 119 L N -1.175 119.998 121.223 -0.085 0.000 2.042 119 L HA -0.243 4.097 4.340 0.001 0.000 0.210 119 L C 2.525 179.450 176.870 0.092 0.000 1.076 119 L CA 1.932 56.641 54.840 -0.218 0.000 0.749 119 L CB -0.455 41.218 42.059 -0.644 0.000 0.893 119 L HN 0.366 nan 8.230 nan 0.000 0.432 120 M N -1.091 118.658 119.600 0.249 0.000 2.117 120 M HA -0.276 4.205 4.480 0.001 0.000 0.262 120 M C 2.176 178.587 176.300 0.185 0.000 1.065 120 M CA 1.826 57.290 55.300 0.275 0.000 1.114 120 M CB -0.620 32.100 32.600 0.201 0.000 1.361 120 M HN 0.179 nan 8.290 nan 0.000 0.408 121 Y N 0.498 120.854 120.300 0.093 0.000 2.224 121 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 121 Y C 1.599 177.547 175.900 0.080 0.000 1.146 121 Y CA 1.815 59.964 58.100 0.082 0.000 1.182 121 Y CB -0.119 38.391 38.460 0.083 0.000 0.983 121 Y HN 0.189 nan 8.280 nan 0.000 0.524 122 R N 0.922 121.491 120.500 0.115 0.000 2.346 122 R HA -0.034 4.307 4.340 0.001 0.000 0.225 122 R C -0.460 175.849 176.300 0.014 0.000 0.987 122 R CA 0.821 56.953 56.100 0.054 0.000 1.106 122 R CB -0.305 30.068 30.300 0.123 0.000 1.090 122 R HN 0.346 nan 8.270 nan 0.000 0.502 123 D N -0.748 119.654 120.400 0.003 0.000 2.907 123 D HA -0.246 4.395 4.640 0.001 0.000 0.226 123 D C -0.763 175.559 176.300 0.037 0.000 1.141 123 D CA 0.920 54.927 54.000 0.011 0.000 0.779 123 D CB -1.494 39.289 40.800 -0.029 0.000 1.095 123 D HN 0.297 nan 8.370 nan 0.000 0.430 124 Y N 1.030 121.252 120.300 -0.129 0.000 2.526 124 Y HA 0.294 4.844 4.550 0.001 0.000 0.330 124 Y C -1.845 173.919 175.900 -0.226 0.000 1.156 124 Y CA -1.586 56.338 58.100 -0.293 0.000 1.419 124 Y CB 0.584 38.678 38.460 -0.610 0.000 1.250 124 Y HN -0.121 nan 8.280 nan 0.000 0.540 125 P HA 0.036 nan 4.420 nan 0.000 0.268 125 P C 0.670 177.830 177.300 -0.233 0.000 1.204 125 P CA 0.220 63.130 63.100 -0.316 0.000 0.768 125 P CB 0.741 32.234 31.700 -0.344 0.000 0.842 126 L N 1.749 122.991 121.223 0.033 0.000 2.081 126 L HA -0.231 4.109 4.340 0.001 0.000 0.212 126 L C 2.301 179.223 176.870 0.086 0.000 1.080 126 L CA 1.675 56.622 54.840 0.178 0.000 0.754 126 L CB -0.709 41.421 42.059 0.118 0.000 0.893 126 L HN 0.523 nan 8.230 nan 0.000 0.433 127 E N 0.746 120.923 120.200 -0.038 0.000 2.118 127 E HA -0.225 4.126 4.350 0.001 0.000 0.195 127 E C 2.242 178.790 176.600 -0.086 0.000 0.992 127 E CA 1.131 57.497 56.400 -0.057 0.000 0.804 127 E CB 0.034 29.681 29.700 -0.089 0.000 0.741 127 E HN 0.538 nan 8.360 nan 0.000 0.458 128 L N -0.491 120.570 121.223 -0.269 0.000 2.249 128 L HA -0.015 4.326 4.340 0.001 0.000 0.207 128 L C 2.185 179.006 176.870 -0.082 0.000 1.090 128 L CA 0.178 54.824 54.840 -0.324 0.000 0.802 128 L CB -0.328 41.262 42.059 -0.781 0.000 0.947 128 L HN 0.128 nan 8.230 nan 0.000 0.453 129 F N 0.200 120.108 119.950 -0.070 0.000 2.095 129 F HA -0.272 4.256 4.527 0.001 0.000 0.298 129 F C 2.646 178.604 175.800 0.262 0.000 1.104 129 F CA 1.469 59.509 58.000 0.067 0.000 1.232 129 F CB -0.460 38.508 39.000 -0.053 0.000 0.987 129 F HN 0.016 nan 8.300 nan 0.000 0.475 130 M N -0.460 119.372 119.600 0.386 0.000 2.175 130 M HA -0.087 4.393 4.480 0.001 0.000 0.264 130 M C 2.535 179.033 176.300 0.331 0.000 1.063 130 M CA 1.525 57.039 55.300 0.356 0.000 1.119 130 M CB -1.708 31.024 32.600 0.221 0.000 1.377 130 M HN 0.195 nan 8.290 nan 0.000 0.415 131 A N -0.105 122.837 122.820 0.203 0.000 1.940 131 A HA -0.200 4.120 4.320 0.001 0.000 0.219 131 A C 2.243 179.952 177.584 0.209 0.000 1.176 131 A CA 1.557 53.687 52.037 0.155 0.000 0.631 131 A CB -0.698 18.344 19.000 0.070 0.000 0.814 131 A HN 0.496 nan 8.150 nan 0.000 0.446 132 Q N -0.323 119.646 119.800 0.281 0.000 2.046 132 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 132 Q C 2.242 178.369 176.000 0.212 0.000 0.975 132 Q CA 1.939 57.907 55.803 0.275 0.000 0.836 132 Q CB -0.551 28.442 28.738 0.425 0.000 0.896 132 Q HN 0.675 nan 8.270 nan 0.000 0.428 133 C N -0.099 119.362 119.300 0.268 0.000 2.422 133 C HA -0.125 4.336 4.460 0.001 0.000 0.279 133 C C 2.260 177.175 174.990 -0.124 0.000 1.305 133 C CA 0.403 59.484 59.018 0.104 0.000 1.757 133 C CB -1.254 26.591 27.740 0.175 0.000 1.962 133 C HN 0.492 nan 8.230 nan 0.000 0.499 134 Y N 0.257 120.586 120.300 0.049 0.000 2.482 134 Y HA 0.248 4.799 4.550 0.001 0.000 0.270 134 Y C 2.001 177.882 175.900 -0.031 0.000 1.152 134 Y CA 0.792 58.878 58.100 -0.023 0.000 1.292 134 Y CB -0.447 37.962 38.460 -0.084 0.000 1.070 134 Y HN 0.356 nan 8.280 nan 0.000 0.528 135 G N 1.781 110.645 108.800 0.107 0.000 2.305 135 G HA2 -0.363 3.597 3.960 0.001 0.000 0.287 135 G HA3 -0.363 3.597 3.960 0.001 0.000 0.287 135 G C -0.119 174.806 174.900 0.041 0.000 1.036 135 G CA 0.432 45.572 45.100 0.066 0.000 0.887 135 G HN 0.531 nan 8.290 nan 0.000 0.505 136 N N -0.604 118.130 118.700 0.056 0.000 2.448 136 N HA 0.540 5.281 4.740 0.001 0.000 0.274 136 N C 1.823 177.334 175.510 0.002 0.000 1.239 136 N CA -0.627 52.420 53.050 -0.005 0.000 0.982 136 N CB 0.260 38.729 38.487 -0.030 0.000 1.199 136 N HN 0.570 nan 8.380 nan 0.000 0.576 137 I N -3.322 117.236 120.570 -0.019 0.000 2.423 137 I HA -0.130 4.041 4.170 0.001 0.000 0.254 137 I C 1.080 177.201 176.117 0.007 0.000 1.151 137 I CA 1.160 62.460 61.300 0.001 0.000 1.421 137 I CB -0.461 37.536 38.000 -0.006 0.000 1.079 137 I HN 0.324 nan 8.210 nan 0.000 0.431 138 S N -0.124 115.574 115.700 -0.003 0.000 2.561 138 S HA -0.043 4.428 4.470 0.001 0.000 0.225 138 S C 0.626 175.235 174.600 0.015 0.000 0.977 138 S CA 0.228 58.425 58.200 -0.005 0.000 0.926 138 S CB -0.669 62.516 63.200 -0.026 0.000 0.769 138 S HN 0.535 nan 8.310 nan 0.000 0.533 139 D N 1.439 121.863 120.400 0.040 0.000 2.358 139 D HA 0.112 4.753 4.640 0.001 0.000 0.258 139 D C 0.947 177.288 176.300 0.067 0.000 1.223 139 D CA 0.008 54.051 54.000 0.071 0.000 0.886 139 D CB 0.373 41.228 40.800 0.092 0.000 1.120 139 D HN 0.091 nan 8.370 nan 0.000 0.482 140 L N 3.142 124.409 121.223 0.073 0.000 2.362 140 L HA 0.038 4.378 4.340 0.001 0.000 0.219 140 L C 2.179 179.093 176.870 0.073 0.000 1.134 140 L CA 0.821 55.700 54.840 0.065 0.000 0.807 140 L CB -0.131 41.966 42.059 0.063 0.000 0.927 140 L HN 0.544 nan 8.230 nan 0.000 0.447 141 G N -0.509 108.347 108.800 0.093 0.000 2.956 141 G HA2 -0.082 3.879 3.960 0.001 0.000 0.207 141 G HA3 -0.082 3.879 3.960 0.001 0.000 0.207 141 G C 0.840 175.785 174.900 0.074 0.000 1.162 141 G CA -0.207 44.945 45.100 0.087 0.000 0.796 141 G HN 0.387 nan 8.290 nan 0.000 0.527 142 K N -1.446 118.996 120.400 0.070 0.000 3.088 142 K HA -0.210 4.110 4.320 0.001 0.000 0.273 142 K C 1.365 178.007 176.600 0.070 0.000 1.111 142 K CA 0.362 56.688 56.287 0.066 0.000 0.803 142 K CB -1.690 30.846 32.500 0.060 0.000 1.226 142 K HN 1.007 nan 8.250 nan 0.000 0.485 143 G N 0.008 108.852 108.800 0.073 0.000 2.187 143 G HA2 -0.389 3.571 3.960 0.001 0.000 0.261 143 G HA3 -0.389 3.571 3.960 0.001 0.000 0.261 143 G C 0.722 175.657 174.900 0.058 0.000 1.000 143 G CA 0.928 46.070 45.100 0.069 0.000 0.718 143 G HN 0.518 nan 8.290 nan 0.000 0.519 144 R N -0.787 119.745 120.500 0.053 0.000 2.173 144 R HA 0.157 4.498 4.340 0.001 0.000 0.208 144 R C 1.347 177.665 176.300 0.030 0.000 1.035 144 R CA 0.655 56.775 56.100 0.033 0.000 1.004 144 R CB 0.145 30.460 30.300 0.025 0.000 0.917 144 R HN 0.511 nan 8.270 nan 0.000 0.462 145 Q N 0.821 120.652 119.800 0.052 0.000 2.248 145 Q HA 0.280 4.620 4.340 0.001 0.000 0.263 145 Q C -0.180 175.793 176.000 -0.045 0.000 1.007 145 Q CA -0.636 55.208 55.803 0.068 0.000 0.877 145 Q CB 2.125 30.989 28.738 0.211 0.000 1.315 145 Q HN 0.095 nan 8.270 nan 0.000 0.454 146 M N -0.160 119.309 119.600 -0.219 0.000 2.207 146 M HA 0.335 4.815 4.480 0.001 0.000 0.311 146 M C -2.355 173.709 176.300 -0.393 0.000 1.127 146 M CA -1.337 53.742 55.300 -0.368 0.000 1.181 146 M CB -0.367 31.892 32.600 -0.569 0.000 1.409 146 M HN 0.121 nan 8.290 nan 0.000 0.461 147 P HA -0.026 nan 4.420 nan 0.000 0.267 147 P C 0.321 177.549 177.300 -0.121 0.000 1.201 147 P CA 0.642 63.708 63.100 -0.057 0.000 0.775 147 P CB 0.300 32.046 31.700 0.077 0.000 0.854 148 V N -1.090 118.647 119.914 -0.294 0.000 3.191 148 V HA -0.259 3.862 4.120 0.001 0.000 0.181 148 V C -0.119 175.685 176.094 -0.482 0.000 0.444 148 V CA 1.515 63.350 62.300 -0.775 0.000 1.114 148 V CB -3.133 28.434 31.823 -0.427 0.000 1.275 148 V HN 0.634 nan 8.190 nan 0.000 1.153 149 H N 0.946 119.786 119.070 -0.382 0.000 2.640 149 H HA 0.612 5.169 4.556 0.001 0.000 0.220 149 H C 0.162 175.478 175.328 -0.019 0.000 1.852 149 H CA -0.697 55.295 56.048 -0.093 0.000 1.275 149 H CB -0.496 29.259 29.762 -0.012 0.000 1.675 149 H HN 0.712 nan 8.280 nan 0.000 0.523 150 Y N -0.247 120.221 120.300 0.280 0.000 2.300 150 Y HA 0.511 5.062 4.550 0.001 0.000 0.328 150 Y C 1.352 177.351 175.900 0.165 0.000 1.270 150 Y CA -0.578 57.614 58.100 0.153 0.000 1.352 150 Y CB 1.181 39.650 38.460 0.014 0.000 1.286 150 Y HN 0.447 nan 8.280 nan 0.000 0.536 151 G N -0.771 108.158 108.800 0.215 0.000 2.702 151 G HA2 0.458 4.419 3.960 0.001 0.000 0.296 151 G HA3 0.458 4.419 3.960 0.001 0.000 0.296 151 G C -2.262 172.642 174.900 0.007 0.000 1.463 151 G CA -0.700 44.513 45.100 0.188 0.000 0.890 151 G HN 0.831 nan 8.290 nan 0.000 0.534 152 C N 3.103 122.407 119.300 0.008 0.000 2.727 152 C HA 0.581 5.042 4.460 0.001 0.000 0.369 152 C C 1.309 176.277 174.990 -0.036 0.000 1.067 152 C CA -0.707 58.286 59.018 -0.043 0.000 1.273 152 C CB 0.834 28.457 27.740 -0.194 0.000 1.778 152 C HN 1.031 nan 8.230 nan 0.000 0.467 153 K N 2.653 123.025 120.400 -0.047 0.000 2.057 153 K HA -0.153 4.168 4.320 0.001 0.000 0.206 153 K C 1.837 178.291 176.600 -0.243 0.000 1.050 153 K CA 2.161 58.384 56.287 -0.107 0.000 0.935 153 K CB -0.065 32.398 32.500 -0.060 0.000 0.715 153 K HN 0.889 nan 8.250 nan 0.000 0.439 154 E N 0.478 120.579 120.200 -0.166 0.000 2.160 154 E HA -0.194 4.156 4.350 0.001 0.000 0.195 154 E C 1.076 177.500 176.600 -0.294 0.000 0.991 154 E CA 1.136 57.419 56.400 -0.195 0.000 0.810 154 E CB 0.182 29.842 29.700 -0.067 0.000 0.742 154 E HN 0.235 nan 8.360 nan 0.000 0.466 155 R N -0.752 119.637 120.500 -0.185 0.000 2.507 155 R HA 0.137 4.477 4.340 0.001 0.000 0.298 155 R C -0.631 175.697 176.300 0.047 0.000 0.999 155 R CA 0.153 56.227 56.100 -0.043 0.000 1.082 155 R CB 0.053 30.359 30.300 0.009 0.000 1.246 155 R HN 0.288 nan 8.270 nan 0.000 0.553 156 H N -0.865 118.242 119.070 0.061 0.000 2.692 156 H HA -0.229 4.328 4.556 0.001 0.000 0.316 156 H C -1.153 174.209 175.328 0.057 0.000 1.176 156 H CA 0.734 56.805 56.048 0.039 0.000 1.142 156 H CB -1.430 28.358 29.762 0.043 0.000 1.475 156 H HN 0.242 nan 8.280 nan 0.000 0.423 157 F N 0.590 120.494 119.950 -0.077 0.000 2.610 157 F HA 0.449 4.977 4.527 0.001 0.000 0.355 157 F C -0.533 175.162 175.800 -0.175 0.000 1.140 157 F CA -0.957 56.976 58.000 -0.111 0.000 1.037 157 F CB 0.782 39.706 39.000 -0.127 0.000 1.287 157 F HN -0.060 nan 8.300 nan 0.000 0.457 158 V N 4.523 124.163 119.914 -0.456 0.000 2.572 158 V HA 0.075 4.196 4.120 0.001 0.000 0.291 158 V C 0.668 176.614 176.094 -0.246 0.000 1.039 158 V CA -0.163 61.884 62.300 -0.423 0.000 1.055 158 V CB 0.845 32.135 31.823 -0.888 0.000 0.969 158 V HN 0.772 nan 8.190 nan 0.000 0.482 159 T N 6.965 121.477 114.554 -0.071 0.000 2.849 159 T HA 0.045 4.396 4.350 0.001 0.000 0.289 159 T C 0.331 175.009 174.700 -0.036 0.000 1.010 159 T CA -0.101 62.010 62.100 0.019 0.000 1.161 159 T CB -0.265 68.616 68.868 0.021 0.000 0.989 159 T HN 0.272 nan 8.240 nan 0.000 0.523 160 I N 3.588 124.158 120.570 -0.000 0.000 2.754 160 I HA 0.161 4.331 4.170 0.001 0.000 0.285 160 I C 1.068 177.021 176.117 -0.274 0.000 1.166 160 I CA 0.113 61.353 61.300 -0.100 0.000 1.417 160 I CB 0.388 38.388 38.000 -0.000 0.000 1.382 160 I HN 0.801 nan 8.210 nan 0.000 0.588 161 S N 2.933 118.458 115.700 -0.292 0.000 2.599 161 S HA 0.467 4.938 4.470 0.001 0.000 0.287 161 S C 0.610 175.009 174.600 -0.334 0.000 1.105 161 S CA -0.580 57.421 58.200 -0.332 0.000 0.899 161 S CB 1.771 64.877 63.200 -0.155 0.000 1.100 161 S HN 0.473 nan 8.310 nan 0.000 0.482 162 S N 1.127 116.717 115.700 -0.183 0.000 2.383 162 S HA 0.108 4.578 4.470 0.001 0.000 0.227 162 S C -2.024 172.515 174.600 -0.102 0.000 1.026 162 S CA 0.597 58.779 58.200 -0.030 0.000 0.981 162 S CB -1.491 61.816 63.200 0.179 0.000 0.818 162 S HN 0.663 nan 8.310 nan 0.000 0.472 163 P HA 0.150 nan 4.420 nan 0.000 0.265 163 P C -0.490 176.753 177.300 -0.095 0.000 1.222 163 P CA 0.124 63.184 63.100 -0.066 0.000 0.767 163 P CB 0.151 31.818 31.700 -0.055 0.000 0.801 164 L N 2.735 123.911 121.223 -0.078 0.000 2.483 164 L HA 0.159 4.500 4.340 0.001 0.000 0.276 164 L C 1.446 178.270 176.870 -0.077 0.000 1.213 164 L CA 0.471 55.265 54.840 -0.077 0.000 0.843 164 L CB -0.222 41.820 42.059 -0.028 0.000 1.107 164 L HN 0.606 nan 8.230 nan 0.000 0.487 165 A N 0.818 123.593 122.820 -0.074 0.000 3.413 165 A HA -0.270 4.051 4.320 0.001 0.000 0.268 165 A C 1.678 179.172 177.584 -0.151 0.000 1.128 165 A CA 1.595 53.554 52.037 -0.130 0.000 1.062 165 A CB -2.380 16.514 19.000 -0.178 0.000 1.121 165 A HN 0.939 nan 8.150 nan 0.000 0.895 166 T N -0.967 113.519 114.554 -0.113 0.000 2.881 166 T HA -0.177 4.174 4.350 0.001 0.000 0.270 166 T C 1.762 176.396 174.700 -0.109 0.000 1.068 166 T CA 1.621 63.653 62.100 -0.113 0.000 1.131 166 T CB -0.423 68.394 68.868 -0.084 0.000 0.871 166 T HN 1.093 nan 8.240 nan 0.000 0.479 167 Q N 1.359 121.119 119.800 -0.067 0.000 2.436 167 Q HA 0.048 4.389 4.340 0.001 0.000 0.209 167 Q C 2.090 177.984 176.000 -0.178 0.000 0.965 167 Q CA 0.748 56.529 55.803 -0.037 0.000 0.910 167 Q CB -0.734 28.083 28.738 0.133 0.000 0.980 167 Q HN 0.614 nan 8.270 nan 0.000 0.491 168 I N 2.324 122.788 120.570 -0.175 0.000 2.133 168 I HA -0.146 4.025 4.170 0.001 0.000 0.238 168 I C -0.370 175.631 176.117 -0.194 0.000 1.074 168 I CA 1.168 62.361 61.300 -0.178 0.000 1.342 168 I CB -1.494 36.294 38.000 -0.353 0.000 1.053 168 I HN 0.143 nan 8.210 nan 0.000 0.404 169 P HA -0.144 nan 4.420 nan 0.000 0.221 169 P C 1.323 178.457 177.300 -0.277 0.000 1.150 169 P CA 1.417 64.338 63.100 -0.298 0.000 0.800 169 P CB -0.055 31.402 31.700 -0.405 0.000 0.787 170 Q N 0.294 119.914 119.800 -0.300 0.000 2.050 170 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 170 Q C 2.473 178.092 176.000 -0.636 0.000 0.980 170 Q CA 1.819 57.420 55.803 -0.337 0.000 0.840 170 Q CB -0.863 27.742 28.738 -0.221 0.000 0.898 170 Q HN 0.187 nan 8.270 nan 0.000 0.424 171 A N 0.566 122.783 122.820 -1.006 0.000 1.940 171 A HA -0.163 4.158 4.320 0.001 0.000 0.219 171 A C 2.371 179.708 177.584 -0.412 0.000 1.176 171 A CA 1.504 52.857 52.037 -1.139 0.000 0.631 171 A CB -0.762 17.763 19.000 -0.791 0.000 0.814 171 A HN 0.221 nan 8.150 nan 0.000 0.446 172 V N -0.162 119.612 119.914 -0.233 0.000 2.343 172 V HA -0.176 3.945 4.120 0.001 0.000 0.247 172 V C 2.828 178.923 176.094 0.001 0.000 1.051 172 V CA 1.944 64.205 62.300 -0.065 0.000 1.036 172 V CB -1.488 30.358 31.823 0.039 0.000 0.654 172 V HN 0.611 nan 8.190 nan 0.000 0.451 173 G N -0.334 108.446 108.800 -0.033 0.000 2.440 173 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 173 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 173 G C 1.762 176.720 174.900 0.096 0.000 1.154 173 G CA 1.076 46.203 45.100 0.046 0.000 0.767 173 G HN 0.612 nan 8.290 nan 0.000 0.552 174 A N 1.076 123.925 122.820 0.048 0.000 1.933 174 A HA 0.288 4.608 4.320 0.001 0.000 0.218 174 A C 2.799 180.443 177.584 0.100 0.000 1.175 174 A CA 2.181 54.293 52.037 0.124 0.000 0.628 174 A CB -0.697 18.465 19.000 0.269 0.000 0.814 174 A HN 0.763 nan 8.150 nan 0.000 0.444 175 A N -1.552 121.301 122.820 0.056 0.000 1.898 175 A HA -0.099 4.221 4.320 0.001 0.000 0.216 175 A C 2.127 179.741 177.584 0.049 0.000 1.181 175 A CA 1.592 53.649 52.037 0.033 0.000 0.620 175 A CB -0.819 18.170 19.000 -0.019 0.000 0.819 175 A HN 0.680 nan 8.150 nan 0.000 0.442 176 Y N 0.664 120.966 120.300 0.003 0.000 2.128 176 Y HA -0.156 4.395 4.550 0.001 0.000 0.284 176 Y C 2.682 178.592 175.900 0.017 0.000 1.154 176 Y CA 1.444 59.551 58.100 0.013 0.000 1.149 176 Y CB -0.461 38.015 38.460 0.027 0.000 0.976 176 Y HN 0.317 nan 8.280 nan 0.000 0.505 177 A N 0.253 123.151 122.820 0.131 0.000 1.902 177 A HA -0.152 4.169 4.320 0.001 0.000 0.217 177 A C 2.399 179.971 177.584 -0.021 0.000 1.181 177 A CA 1.929 54.004 52.037 0.064 0.000 0.623 177 A CB -1.480 17.586 19.000 0.110 0.000 0.818 177 A HN 0.594 nan 8.150 nan 0.000 0.443 178 A N -0.142 122.669 122.820 -0.014 0.000 1.930 178 A HA -0.148 4.173 4.320 0.001 0.000 0.217 178 A C 2.088 179.627 177.584 -0.076 0.000 1.175 178 A CA 2.012 54.031 52.037 -0.030 0.000 0.627 178 A CB -0.455 18.538 19.000 -0.013 0.000 0.815 178 A HN 0.605 nan 8.150 nan 0.000 0.443 179 K N -0.236 120.085 120.400 -0.132 0.000 2.009 179 K HA -0.187 4.134 4.320 0.001 0.000 0.210 179 K C 2.222 178.713 176.600 -0.182 0.000 1.049 179 K CA 1.677 57.858 56.287 -0.177 0.000 0.929 179 K CB -0.234 32.098 32.500 -0.280 0.000 0.714 179 K HN 0.406 nan 8.250 nan 0.000 0.440 180 R N -0.260 120.098 120.500 -0.236 0.000 2.120 180 R HA -0.071 4.270 4.340 0.001 0.000 0.234 180 R C 2.165 178.416 176.300 -0.082 0.000 1.123 180 R CA 1.108 57.109 56.100 -0.165 0.000 0.975 180 R CB -0.253 29.960 30.300 -0.144 0.000 0.866 180 R HN 0.289 nan 8.270 nan 0.000 0.446 181 A N 0.910 123.693 122.820 -0.062 0.000 2.235 181 A HA -0.061 4.260 4.320 0.001 0.000 0.208 181 A C 0.298 177.862 177.584 -0.034 0.000 1.172 181 A CA 0.207 52.225 52.037 -0.032 0.000 0.786 181 A CB -0.370 18.621 19.000 -0.016 0.000 0.804 181 A HN 0.484 nan 8.150 nan 0.000 0.479 182 N N -2.332 116.338 118.700 -0.049 0.000 2.714 182 N HA -0.227 4.514 4.740 0.001 0.000 0.253 182 N C 0.698 176.189 175.510 -0.033 0.000 1.024 182 N CA 0.568 53.593 53.050 -0.042 0.000 0.726 182 N CB -0.836 37.631 38.487 -0.033 0.000 0.908 182 N HN 0.571 nan 8.380 nan 0.000 0.542 183 A N 0.782 123.580 122.820 -0.036 0.000 1.975 183 A HA 0.021 4.342 4.320 0.001 0.000 0.215 183 A C 1.030 178.595 177.584 -0.032 0.000 1.170 183 A CA 0.885 52.903 52.037 -0.031 0.000 0.656 183 A CB 0.118 19.099 19.000 -0.031 0.000 0.821 183 A HN 0.612 nan 8.150 nan 0.000 0.449 184 N N -0.582 118.098 118.700 -0.034 0.000 2.725 184 N HA -0.175 4.565 4.740 0.001 0.000 0.251 184 N C -0.045 175.442 175.510 -0.039 0.000 1.031 184 N CA 1.423 54.452 53.050 -0.034 0.000 0.720 184 N CB -0.965 37.505 38.487 -0.028 0.000 0.930 184 N HN 0.830 nan 8.380 nan 0.000 0.543 185 R N -0.431 120.044 120.500 -0.041 0.000 2.807 185 R HA 0.678 5.019 4.340 0.001 0.000 0.276 185 R C -1.021 175.255 176.300 -0.040 0.000 0.979 185 R CA -0.655 55.418 56.100 -0.045 0.000 0.928 185 R CB 1.751 32.022 30.300 -0.049 0.000 1.191 185 R HN -0.075 nan 8.270 nan 0.000 0.471 186 V N 2.987 122.878 119.914 -0.039 0.000 2.864 186 V HA 0.484 4.605 4.120 0.001 0.000 0.314 186 V C -0.552 175.531 176.094 -0.018 0.000 1.073 186 V CA -0.832 61.444 62.300 -0.039 0.000 0.956 186 V CB 2.160 33.948 31.823 -0.057 0.000 1.023 186 V HN 0.532 nan 8.190 nan 0.000 0.435 187 V N 4.262 124.165 119.914 -0.018 0.000 2.483 187 V HA 0.552 4.673 4.120 0.001 0.000 0.295 187 V C -0.284 175.793 176.094 -0.030 0.000 1.035 187 V CA -0.490 61.827 62.300 0.029 0.000 0.896 187 V CB 1.776 33.634 31.823 0.057 0.000 0.986 187 V HN 0.726 nan 8.190 nan 0.000 0.447 188 I N 3.904 124.480 120.570 0.010 0.000 2.530 188 I HA 0.661 4.831 4.170 0.001 0.000 0.297 188 I C -0.988 175.123 176.117 -0.009 0.000 1.011 188 I CA -0.297 60.950 61.300 -0.088 0.000 1.107 188 I CB 1.582 39.477 38.000 -0.175 0.000 1.285 188 I HN 0.767 nan 8.210 nan 0.000 0.436 189 C N 7.437 126.714 119.300 -0.037 0.000 2.383 189 C HA 0.557 5.018 4.460 0.001 0.000 0.330 189 C C -1.020 174.137 174.990 0.278 0.000 1.168 189 C CA -0.418 58.720 59.018 0.199 0.000 1.374 189 C CB -0.118 27.772 27.740 0.250 0.000 2.014 189 C HN 0.717 nan 8.230 nan 0.000 0.439 190 Y N 5.658 126.174 120.300 0.358 0.000 2.334 190 Y HA 0.742 5.292 4.550 0.001 0.000 0.328 190 Y C 0.287 176.428 175.900 0.402 0.000 1.130 190 Y CA -0.158 58.124 58.100 0.304 0.000 1.163 190 Y CB 0.927 39.530 38.460 0.238 0.000 1.207 190 Y HN 0.720 nan 8.280 nan 0.000 0.471 191 F N -1.249 118.944 119.950 0.404 0.000 2.719 191 F HA 0.796 5.324 4.527 0.001 0.000 0.309 191 F C -0.373 175.582 175.800 0.258 0.000 1.138 191 F CA -1.746 56.411 58.000 0.262 0.000 0.943 191 F CB 0.538 39.645 39.000 0.178 0.000 1.304 191 F HN 0.606 nan 8.300 nan 0.000 0.445 192 G N 0.261 109.233 108.800 0.287 0.000 2.522 192 G HA2 0.412 4.372 3.960 0.001 0.000 0.304 192 G HA3 0.412 4.372 3.960 0.001 0.000 0.304 192 G C 0.387 175.451 174.900 0.274 0.000 1.210 192 G CA -0.050 45.178 45.100 0.213 0.000 0.960 192 G HN 0.967 nan 8.290 nan 0.000 0.497 193 E N 0.081 120.410 120.200 0.215 0.000 2.204 193 E HA -0.066 4.285 4.350 0.001 0.000 0.194 193 E C 2.076 178.831 176.600 0.258 0.000 0.989 193 E CA 1.503 58.055 56.400 0.254 0.000 0.824 193 E CB -0.913 28.945 29.700 0.264 0.000 0.756 193 E HN 0.480 nan 8.360 nan 0.000 0.477 194 G N 1.452 110.377 108.800 0.208 0.000 2.433 194 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 194 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 194 G C 1.854 176.840 174.900 0.143 0.000 1.186 194 G CA 1.705 46.901 45.100 0.160 0.000 0.779 194 G HN 0.503 nan 8.290 nan 0.000 0.543 195 A N 1.108 124.028 122.820 0.168 0.000 2.024 195 A HA 0.232 4.553 4.320 0.001 0.000 0.220 195 A C 2.706 180.323 177.584 0.054 0.000 1.164 195 A CA 2.114 54.222 52.037 0.119 0.000 0.643 195 A CB -0.627 18.480 19.000 0.178 0.000 0.806 195 A HN 0.857 nan 8.150 nan 0.000 0.451 196 A N -0.728 122.183 122.820 0.152 0.000 2.125 196 A HA 0.007 4.328 4.320 0.001 0.000 0.219 196 A C 2.206 179.772 177.584 -0.030 0.000 1.156 196 A CA 1.626 53.686 52.037 0.038 0.000 0.671 196 A CB -0.585 18.578 19.000 0.272 0.000 0.794 196 A HN 0.418 nan 8.150 nan 0.000 0.459 197 S N 0.160 115.877 115.700 0.028 0.000 2.515 197 S HA -0.002 4.468 4.470 0.001 0.000 0.231 197 S C 0.646 175.216 174.600 -0.051 0.000 0.987 197 S CA 0.153 58.358 58.200 0.008 0.000 0.936 197 S CB -0.097 63.130 63.200 0.045 0.000 0.766 197 S HN 0.570 nan 8.310 nan 0.000 0.528 198 E N 0.635 120.784 120.200 -0.086 0.000 2.383 198 E HA 0.141 4.491 4.350 0.001 0.000 0.264 198 E C 1.429 177.942 176.600 -0.146 0.000 1.050 198 E CA 0.044 56.380 56.400 -0.107 0.000 0.896 198 E CB 0.663 30.292 29.700 -0.118 0.000 0.982 198 E HN 0.275 nan 8.360 nan 0.000 0.424 199 G N 2.976 111.706 108.800 -0.116 0.000 2.469 199 G HA2 -0.294 3.666 3.960 0.001 0.000 0.220 199 G HA3 -0.294 3.666 3.960 0.001 0.000 0.220 199 G C 0.938 175.753 174.900 -0.142 0.000 1.136 199 G CA 0.629 45.667 45.100 -0.104 0.000 0.759 199 G HN 0.420 nan 8.290 nan 0.000 0.562 200 D N 0.661 120.943 120.400 -0.196 0.000 2.263 200 D HA 0.024 4.665 4.640 0.001 0.000 0.208 200 D C 2.693 178.746 176.300 -0.413 0.000 0.971 200 D CA 0.995 54.834 54.000 -0.269 0.000 0.867 200 D CB -0.239 40.417 40.800 -0.240 0.000 0.929 200 D HN 0.345 nan 8.370 nan 0.000 0.492 201 A N -0.039 122.479 122.820 -0.504 0.000 1.897 201 A HA -0.191 4.130 4.320 0.001 0.000 0.215 201 A C 2.020 178.969 177.584 -1.059 0.000 1.181 201 A CA 1.565 53.038 52.037 -0.939 0.000 0.620 201 A CB -0.732 17.707 19.000 -0.934 0.000 0.821 201 A HN 0.274 nan 8.150 nan 0.000 0.443 202 H N 0.329 119.009 119.070 -0.648 0.000 2.319 202 H HA -0.011 4.546 4.556 0.001 0.000 0.299 202 H C 2.185 177.335 175.328 -0.297 0.000 1.092 202 H CA 1.910 57.734 56.048 -0.373 0.000 1.302 202 H CB -0.332 29.367 29.762 -0.106 0.000 1.373 202 H HN 0.385 nan 8.280 nan 0.000 0.497 203 A N 0.061 122.723 122.820 -0.264 0.000 1.859 203 A HA -0.160 4.161 4.320 0.001 0.000 0.217 203 A C 2.762 180.127 177.584 -0.364 0.000 1.198 203 A CA 1.992 53.837 52.037 -0.321 0.000 0.629 203 A CB -1.577 17.182 19.000 -0.401 0.000 0.830 203 A HN 0.622 nan 8.150 nan 0.000 0.446 204 G N -1.172 107.371 108.800 -0.428 0.000 2.459 204 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 204 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 204 G C 1.356 176.224 174.900 -0.053 0.000 1.183 204 G CA 1.148 46.101 45.100 -0.246 0.000 0.776 204 G HN 0.348 nan 8.290 nan 0.000 0.552 205 F N 1.542 121.112 119.950 -0.633 0.000 2.091 205 F HA -0.105 4.423 4.527 0.001 0.000 0.299 205 F C 2.503 178.016 175.800 -0.479 0.000 1.103 205 F CA 1.124 58.627 58.000 -0.829 0.000 1.228 205 F CB -1.244 36.860 39.000 -1.494 0.000 0.984 205 F HN 0.177 nan 8.300 nan 0.000 0.477 206 N N -0.053 118.506 118.700 -0.236 0.000 2.106 206 N HA -0.169 4.572 4.740 0.001 0.000 0.188 206 N C 1.798 177.389 175.510 0.136 0.000 1.029 206 N CA 1.049 54.106 53.050 0.013 0.000 0.848 206 N CB -0.551 37.938 38.487 0.004 0.000 1.007 206 N HN 0.015 nan 8.380 nan 0.000 0.423 207 F N 1.131 121.032 119.950 -0.081 0.000 2.126 207 F HA -0.008 4.519 4.527 0.001 0.000 0.299 207 F C 2.397 178.206 175.800 0.015 0.000 1.096 207 F CA 1.070 59.044 58.000 -0.043 0.000 1.255 207 F CB -1.068 37.895 39.000 -0.062 0.000 0.997 207 F HN 0.092 nan 8.300 nan 0.000 0.479 208 A N -0.329 122.652 122.820 0.268 0.000 1.940 208 A HA -0.063 4.258 4.320 0.001 0.000 0.219 208 A C 2.406 180.071 177.584 0.135 0.000 1.176 208 A CA 1.883 54.048 52.037 0.213 0.000 0.631 208 A CB -1.183 18.009 19.000 0.321 0.000 0.814 208 A HN 0.318 nan 8.150 nan 0.000 0.446 209 A N -0.502 122.386 122.820 0.113 0.000 1.855 209 A HA -0.006 4.314 4.320 0.001 0.000 0.213 209 A C 2.452 180.057 177.584 0.035 0.000 1.195 209 A CA 2.239 54.312 52.037 0.060 0.000 0.610 209 A CB -1.284 17.756 19.000 0.067 0.000 0.837 209 A HN 0.745 nan 8.150 nan 0.000 0.444 210 T N -1.719 112.843 114.554 0.013 0.000 2.867 210 T HA 0.041 4.392 4.350 0.001 0.000 0.268 210 T C 1.463 176.149 174.700 -0.023 0.000 1.057 210 T CA 1.397 63.477 62.100 -0.032 0.000 1.136 210 T CB -0.364 68.439 68.868 -0.107 0.000 0.874 210 T HN 0.238 nan 8.240 nan 0.000 0.466 211 L N 0.447 121.675 121.223 0.008 0.000 2.607 211 L HA 0.328 4.668 4.340 0.001 0.000 0.228 211 L C 0.125 177.095 176.870 0.166 0.000 1.123 211 L CA -0.097 54.789 54.840 0.076 0.000 0.890 211 L CB -0.595 41.483 42.059 0.032 0.000 1.103 211 L HN 0.304 nan 8.230 nan 0.000 0.468 212 E N 0.152 120.410 120.200 0.096 0.000 2.291 212 E HA -0.207 4.144 4.350 0.001 0.000 0.181 212 E C -0.666 175.979 176.600 0.074 0.000 1.480 212 E CA -0.085 56.356 56.400 0.069 0.000 0.674 212 E CB -1.388 28.340 29.700 0.047 0.000 1.108 212 E HN 0.367 nan 8.360 nan 0.000 0.357 213 C N 2.040 121.385 119.300 0.075 0.000 2.376 213 C HA 0.439 4.900 4.460 0.001 0.000 0.335 213 C C -1.747 173.245 174.990 0.005 0.000 1.229 213 C CA -1.485 57.566 59.018 0.056 0.000 1.867 213 C CB 0.949 28.742 27.740 0.089 0.000 2.319 213 C HN 0.335 nan 8.230 nan 0.000 0.515 214 P HA 0.321 nan 4.420 nan 0.000 0.247 214 P C -0.705 176.558 177.300 -0.062 0.000 1.756 214 P CA 0.552 63.640 63.100 -0.020 0.000 1.117 214 P CB 0.136 31.820 31.700 -0.026 0.000 1.869 215 I N 3.111 123.613 120.570 -0.114 0.000 2.647 215 I HA 0.427 4.597 4.170 0.001 0.000 0.295 215 I C -0.887 175.064 176.117 -0.276 0.000 1.078 215 I CA -1.749 59.396 61.300 -0.258 0.000 1.048 215 I CB 2.213 39.938 38.000 -0.458 0.000 1.239 215 I HN -0.013 nan 8.210 nan 0.000 0.421 216 I N 7.273 127.697 120.570 -0.243 0.000 2.312 216 I HA 0.272 4.443 4.170 0.001 0.000 0.290 216 I C -1.010 174.985 176.117 -0.202 0.000 1.008 216 I CA -0.454 60.759 61.300 -0.145 0.000 1.226 216 I CB 0.848 38.810 38.000 -0.064 0.000 1.371 216 I HN 0.350 nan 8.210 nan 0.000 0.468 217 F N 6.490 126.479 119.950 0.065 0.000 2.424 217 F HA 0.265 4.793 4.527 0.001 0.000 0.356 217 F C -0.100 175.731 175.800 0.051 0.000 1.110 217 F CA -0.359 57.742 58.000 0.169 0.000 1.161 217 F CB 0.416 39.511 39.000 0.158 0.000 1.115 217 F HN 0.274 nan 8.300 nan 0.000 0.507 218 F N 4.751 124.687 119.950 -0.024 0.000 2.359 218 F HA 0.403 4.931 4.527 0.001 0.000 0.369 218 F C -0.479 175.033 175.800 -0.479 0.000 1.084 218 F CA -1.235 56.613 58.000 -0.252 0.000 1.096 218 F CB 0.493 39.229 39.000 -0.441 0.000 1.335 218 F HN 0.484 nan 8.300 nan 0.000 0.457 219 C N 7.216 126.178 119.300 -0.564 0.000 2.285 219 C HA 0.633 5.093 4.460 0.001 0.000 0.335 219 C C 0.054 174.889 174.990 -0.258 0.000 1.267 219 C CA -0.679 57.935 59.018 -0.673 0.000 1.762 219 C CB -0.327 27.137 27.740 -0.461 0.000 2.365 219 C HN 0.861 nan 8.230 nan 0.000 0.527 220 R N 4.447 124.918 120.500 -0.049 0.000 2.202 220 R HA 0.318 4.659 4.340 0.001 0.000 0.334 220 R C -0.304 176.032 176.300 0.059 0.000 1.036 220 R CA -0.073 56.075 56.100 0.080 0.000 0.878 220 R CB 0.356 30.781 30.300 0.208 0.000 1.067 220 R HN 0.656 nan 8.270 nan 0.000 0.457 221 N N 2.787 121.507 118.700 0.034 0.000 2.558 221 N HA 0.040 4.781 4.740 0.001 0.000 0.242 221 N C -0.601 174.950 175.510 0.069 0.000 0.979 221 N CA -0.510 52.582 53.050 0.070 0.000 0.931 221 N CB 0.859 39.378 38.487 0.054 0.000 1.122 221 N HN 0.587 nan 8.380 nan 0.000 0.508 222 N N 2.614 121.383 118.700 0.115 0.000 2.214 222 N HA 0.167 4.908 4.740 0.001 0.000 0.214 222 N C 1.006 176.631 175.510 0.193 0.000 1.132 222 N CA 0.278 53.412 53.050 0.140 0.000 0.856 222 N CB 0.114 38.705 38.487 0.173 0.000 1.020 222 N HN 0.583 nan 8.380 nan 0.000 0.509 223 G N -1.036 107.833 108.800 0.115 0.000 2.179 223 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 223 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 223 G C -0.586 174.142 174.900 -0.286 0.000 0.977 223 G CA 0.596 45.675 45.100 -0.034 0.000 0.641 223 G HN 0.441 nan 8.290 nan 0.000 0.533 224 Y N -0.537 119.811 120.300 0.080 0.000 2.544 224 Y HA 0.624 5.175 4.550 0.001 0.000 0.342 224 Y C -0.008 175.942 175.900 0.084 0.000 1.062 224 Y CA -0.382 57.758 58.100 0.067 0.000 1.023 224 Y CB 2.224 40.726 38.460 0.069 0.000 1.308 224 Y HN 0.657 nan 8.280 nan 0.000 0.457 225 A N 4.219 127.176 122.820 0.228 0.000 2.363 225 A HA 0.753 5.074 4.320 0.001 0.000 0.296 225 A C 0.317 178.010 177.584 0.181 0.000 1.237 225 A CA -0.418 51.729 52.037 0.184 0.000 0.773 225 A CB -0.231 18.849 19.000 0.133 0.000 1.153 225 A HN 0.875 nan 8.150 nan 0.000 0.473 226 I N 0.746 121.419 120.570 0.172 0.000 4.904 226 I HA -0.473 3.698 4.170 0.001 0.000 0.038 226 I C 2.161 178.366 176.117 0.146 0.000 0.635 226 I CA 2.233 63.615 61.300 0.136 0.000 0.228 226 I CB -1.188 36.882 38.000 0.117 0.000 0.331 226 I HN 0.824 nan 8.210 nan 0.000 0.150 227 S N -0.428 115.354 115.700 0.137 0.000 2.535 227 S HA 0.131 4.602 4.470 0.001 0.000 0.214 227 S C 0.531 175.276 174.600 0.240 0.000 0.980 227 S CA 0.342 58.632 58.200 0.150 0.000 0.907 227 S CB -0.013 63.243 63.200 0.092 0.000 0.790 227 S HN 0.539 nan 8.310 nan 0.000 0.510 228 T N 5.985 120.665 114.554 0.210 0.000 2.728 228 T HA 0.424 4.775 4.350 0.001 0.000 0.296 228 T C -2.613 172.107 174.700 0.034 0.000 0.940 228 T CA -1.312 60.855 62.100 0.112 0.000 1.013 228 T CB 1.337 70.240 68.868 0.058 0.000 0.912 228 T HN 0.296 nan 8.240 nan 0.000 0.484 229 P HA 0.135 nan 4.420 nan 0.000 0.274 229 P C 1.133 178.208 177.300 -0.374 0.000 1.237 229 P CA -0.381 62.425 63.100 -0.489 0.000 0.793 229 P CB 0.507 32.000 31.700 -0.345 0.000 0.977 230 T N -2.745 111.535 114.554 -0.457 0.000 2.977 230 T HA -0.139 4.212 4.350 0.001 0.000 0.271 230 T C 1.711 176.041 174.700 -0.616 0.000 1.105 230 T CA 1.464 63.227 62.100 -0.563 0.000 1.116 230 T CB -1.242 67.303 68.868 -0.538 0.000 0.878 230 T HN 0.510 nan 8.240 nan 0.000 0.509 231 S N 1.813 117.296 115.700 -0.362 0.000 2.442 231 S HA -0.086 4.385 4.470 0.001 0.000 0.236 231 S C 1.672 176.154 174.600 -0.197 0.000 1.007 231 S CA 0.828 58.884 58.200 -0.241 0.000 0.965 231 S CB -0.406 62.709 63.200 -0.142 0.000 0.773 231 S HN 0.712 nan 8.310 nan 0.000 0.504 232 E N -0.228 119.856 120.200 -0.193 0.000 2.481 232 E HA 0.151 4.502 4.350 0.001 0.000 0.198 232 E C 1.691 178.217 176.600 -0.123 0.000 1.027 232 E CA 0.025 56.351 56.400 -0.123 0.000 0.900 232 E CB 0.131 29.786 29.700 -0.075 0.000 0.993 232 E HN 0.451 nan 8.360 nan 0.000 0.482 233 Q N -0.093 119.573 119.800 -0.223 0.000 2.349 233 Q HA 0.040 4.381 4.340 0.001 0.000 0.209 233 Q C -0.583 175.391 176.000 -0.043 0.000 0.920 233 Q CA 0.676 56.385 55.803 -0.156 0.000 0.901 233 Q CB 0.497 29.114 28.738 -0.203 0.000 1.021 233 Q HN 0.249 nan 8.270 nan 0.000 0.519 234 Y N -4.649 115.648 120.300 -0.005 0.000 2.677 234 Y HA 0.643 5.194 4.550 0.001 0.000 0.334 234 Y C -0.294 175.601 175.900 -0.007 0.000 1.196 234 Y CA -1.188 56.912 58.100 -0.001 0.000 1.059 234 Y CB 0.485 38.953 38.460 0.013 0.000 1.315 234 Y HN -0.360 nan 8.280 nan 0.000 0.455 235 R N 0.619 121.278 120.500 0.266 0.000 2.531 235 R HA 0.351 4.692 4.340 0.001 0.000 0.316 235 R C 0.404 176.803 176.300 0.165 0.000 0.955 235 R CA 0.245 56.445 56.100 0.166 0.000 1.120 235 R CB 1.210 31.549 30.300 0.066 0.000 1.361 235 R HN 1.017 nan 8.270 nan 0.000 0.534 236 G N 0.265 109.167 108.800 0.170 0.000 2.510 236 G HA2 0.010 3.971 3.960 0.001 0.000 0.280 236 G HA3 0.010 3.971 3.960 0.001 0.000 0.280 236 G C -0.626 174.305 174.900 0.052 0.000 1.386 236 G CA -0.253 44.884 45.100 0.063 0.000 1.047 236 G HN -0.005 nan 8.290 nan 0.000 0.527 237 D N -0.120 120.268 120.400 -0.021 0.000 2.608 237 D HA 0.428 5.069 4.640 0.001 0.000 0.224 237 D C 1.274 177.491 176.300 -0.138 0.000 1.123 237 D CA 1.135 55.116 54.000 -0.031 0.000 1.030 237 D CB -0.736 40.051 40.800 -0.021 0.000 1.093 237 D HN 0.859 nan 8.370 nan 0.000 0.497 238 G N 2.331 110.950 108.800 -0.302 0.000 2.598 238 G HA2 -0.305 3.655 3.960 0.001 0.000 0.269 238 G HA3 -0.305 3.655 3.960 0.001 0.000 0.269 238 G C 0.835 175.406 174.900 -0.548 0.000 1.289 238 G CA -0.011 44.732 45.100 -0.595 0.000 0.926 238 G HN 0.342 nan 8.290 nan 0.000 0.567 239 I N 0.820 121.193 120.570 -0.328 0.000 2.585 239 I HA 0.098 4.268 4.170 0.001 0.000 0.254 239 I C 3.333 179.404 176.117 -0.076 0.000 1.129 239 I CA 1.965 63.187 61.300 -0.130 0.000 1.455 239 I CB -1.983 36.027 38.000 0.015 0.000 1.111 239 I HN 0.823 nan 8.210 nan 0.000 0.433 240 A N 1.267 124.026 122.820 -0.101 0.000 1.948 240 A HA -0.192 4.128 4.320 0.001 0.000 0.220 240 A C 2.445 179.985 177.584 -0.073 0.000 1.177 240 A CA 2.202 54.185 52.037 -0.090 0.000 0.636 240 A CB -0.782 18.165 19.000 -0.088 0.000 0.815 240 A HN 0.405 nan 8.150 nan 0.000 0.449 241 A N -0.798 121.977 122.820 -0.075 0.000 2.119 241 A HA -0.022 4.299 4.320 0.001 0.000 0.217 241 A C 2.109 179.670 177.584 -0.039 0.000 1.153 241 A CA 0.999 53.001 52.037 -0.057 0.000 0.692 241 A CB -0.357 18.607 19.000 -0.060 0.000 0.799 241 A HN 0.576 nan 8.150 nan 0.000 0.458 242 R N -0.655 119.839 120.500 -0.010 0.000 2.148 242 R HA -0.039 4.302 4.340 0.001 0.000 0.223 242 R C 2.319 178.686 176.300 0.112 0.000 1.088 242 R CA 0.795 56.933 56.100 0.063 0.000 0.985 242 R CB -0.420 30.004 30.300 0.208 0.000 0.880 242 R HN 0.500 nan 8.270 nan 0.000 0.451 243 G N 2.333 111.155 108.800 0.037 0.000 2.459 243 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 243 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 243 G C -0.926 173.987 174.900 0.022 0.000 1.183 243 G CA 0.525 45.626 45.100 0.002 0.000 0.776 243 G HN 0.245 nan 8.290 nan 0.000 0.552 244 P HA -0.058 nan 4.420 nan 0.000 0.216 244 P C 2.054 179.326 177.300 -0.046 0.000 1.150 244 P CA 1.691 64.765 63.100 -0.043 0.000 0.843 244 P CB -0.395 31.275 31.700 -0.051 0.000 0.787 245 G N -1.970 106.782 108.800 -0.080 0.000 2.470 245 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 245 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 245 G C 0.781 175.557 174.900 -0.207 0.000 1.121 245 G CA 0.484 45.485 45.100 -0.166 0.000 0.766 245 G HN 0.279 nan 8.290 nan 0.000 0.553 246 Y N -0.096 120.191 120.300 -0.021 0.000 2.466 246 Y HA 0.341 4.891 4.550 0.001 0.000 0.272 246 Y C 2.034 177.907 175.900 -0.045 0.000 1.169 246 Y CA -0.213 57.874 58.100 -0.020 0.000 1.285 246 Y CB 0.350 38.806 38.460 -0.007 0.000 1.078 246 Y HN 0.244 nan 8.280 nan 0.000 0.523 247 G N 0.992 109.827 108.800 0.058 0.000 2.137 247 G HA2 -0.283 3.677 3.960 0.001 0.000 0.237 247 G HA3 -0.283 3.677 3.960 0.001 0.000 0.237 247 G C -0.102 174.769 174.900 -0.048 0.000 1.002 247 G CA -0.012 45.085 45.100 -0.005 0.000 0.702 247 G HN 0.308 nan 8.290 nan 0.000 0.515 248 I N 1.559 122.097 120.570 -0.053 0.000 2.336 248 I HA 0.340 4.511 4.170 0.001 0.000 0.292 248 I C 0.971 176.959 176.117 -0.216 0.000 0.991 248 I CA -1.094 60.118 61.300 -0.147 0.000 1.227 248 I CB 1.185 39.108 38.000 -0.129 0.000 1.366 248 I HN -0.026 nan 8.210 nan 0.000 0.466 249 M N 4.919 124.286 119.600 -0.390 0.000 2.284 249 M HA 0.124 4.604 4.480 0.001 0.000 0.351 249 M C -0.095 176.065 176.300 -0.234 0.000 1.443 249 M CA 0.815 55.881 55.300 -0.389 0.000 1.031 249 M CB -0.241 31.899 32.600 -0.767 0.000 1.893 249 M HN 0.492 nan 8.290 nan 0.000 0.456 250 S N 3.971 119.604 115.700 -0.113 0.000 2.570 250 S HA 0.856 5.326 4.470 0.001 0.000 0.286 250 S C -0.678 173.894 174.600 -0.047 0.000 1.099 250 S CA -0.801 57.354 58.200 -0.074 0.000 0.913 250 S CB 2.850 65.995 63.200 -0.092 0.000 1.085 250 S HN 0.741 nan 8.310 nan 0.000 0.480 251 I N 1.125 121.663 120.570 -0.055 0.000 2.918 251 I HA 0.521 4.692 4.170 0.001 0.000 0.301 251 I C -1.340 174.730 176.117 -0.079 0.000 1.312 251 I CA -0.739 60.524 61.300 -0.061 0.000 1.007 251 I CB 1.985 39.946 38.000 -0.064 0.000 1.281 251 I HN 0.613 nan 8.210 nan 0.000 0.440 252 R N 5.670 126.139 120.500 -0.052 0.000 2.514 252 R HA 0.803 5.144 4.340 0.001 0.000 0.301 252 R C -1.646 174.659 176.300 0.008 0.000 0.962 252 R CA -0.501 55.568 56.100 -0.051 0.000 0.882 252 R CB 1.857 32.132 30.300 -0.041 0.000 1.143 252 R HN 0.490 nan 8.270 nan 0.000 0.452 253 V N -0.126 119.778 119.914 -0.017 0.000 3.040 253 V HA 0.424 4.545 4.120 0.001 0.000 0.312 253 V C -0.876 175.209 176.094 -0.015 0.000 1.115 253 V CA -1.110 61.217 62.300 0.045 0.000 0.998 253 V CB 1.942 33.817 31.823 0.087 0.000 1.042 253 V HN 0.772 nan 8.190 nan 0.000 0.433 254 D N 2.111 122.497 120.400 -0.023 0.000 2.344 254 D HA 0.326 4.967 4.640 0.001 0.000 0.253 254 D C 1.259 177.528 176.300 -0.053 0.000 1.255 254 D CA 0.828 54.794 54.000 -0.058 0.000 0.894 254 D CB 1.236 41.994 40.800 -0.070 0.000 1.067 254 D HN 0.925 nan 8.370 nan 0.000 0.492 255 G N 3.585 112.345 108.800 -0.066 0.000 2.598 255 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 255 G HA3 -0.212 3.749 3.960 0.001 0.000 0.215 255 G C 1.141 176.006 174.900 -0.059 0.000 1.131 255 G CA -0.014 45.065 45.100 -0.034 0.000 0.785 255 G HN 0.540 nan 8.290 nan 0.000 0.539 256 N N 0.126 118.774 118.700 -0.087 0.000 2.398 256 N HA 0.062 4.802 4.740 0.001 0.000 0.188 256 N C -0.377 175.096 175.510 -0.063 0.000 1.122 256 N CA -0.006 53.002 53.050 -0.071 0.000 0.866 256 N CB 0.425 38.896 38.487 -0.027 0.000 0.970 256 N HN 0.044 nan 8.380 nan 0.000 0.462 257 D N 0.739 121.096 120.400 -0.072 0.000 2.464 257 D HA 0.054 4.694 4.640 0.001 0.000 0.243 257 D C 0.700 176.934 176.300 -0.111 0.000 1.104 257 D CA -0.383 53.557 54.000 -0.101 0.000 0.883 257 D CB 1.335 42.081 40.800 -0.090 0.000 1.050 257 D HN -0.192 nan 8.370 nan 0.000 0.524 258 V N 4.650 124.439 119.914 -0.209 0.000 2.568 258 V HA -0.199 3.922 4.120 0.001 0.000 0.253 258 V C 1.397 177.432 176.094 -0.098 0.000 1.072 258 V CA 1.603 63.785 62.300 -0.197 0.000 1.084 258 V CB -0.541 31.100 31.823 -0.303 0.000 0.676 258 V HN 0.427 nan 8.190 nan 0.000 0.469 259 F N 0.653 120.569 119.950 -0.056 0.000 2.234 259 F HA 0.166 4.693 4.527 0.001 0.000 0.296 259 F C 2.452 178.263 175.800 0.018 0.000 1.089 259 F CA 0.765 58.736 58.000 -0.049 0.000 1.343 259 F CB -1.547 37.349 39.000 -0.174 0.000 1.040 259 F HN 0.208 nan 8.300 nan 0.000 0.498 260 A N 0.069 122.940 122.820 0.085 0.000 1.908 260 A HA -0.130 4.191 4.320 0.001 0.000 0.218 260 A C 2.427 180.130 177.584 0.200 0.000 1.181 260 A CA 2.065 54.099 52.037 -0.005 0.000 0.627 260 A CB -1.215 17.662 19.000 -0.205 0.000 0.818 260 A HN 0.168 nan 8.150 nan 0.000 0.445 261 V N -1.481 118.531 119.914 0.165 0.000 2.307 261 V HA -0.264 3.857 4.120 0.001 0.000 0.245 261 V C 2.339 178.564 176.094 0.218 0.000 1.045 261 V CA 2.052 64.475 62.300 0.206 0.000 1.024 261 V CB -1.024 30.912 31.823 0.188 0.000 0.651 261 V HN 0.725 nan 8.190 nan 0.000 0.449 262 Y N 1.846 122.214 120.300 0.112 0.000 2.114 262 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 262 Y C 2.529 178.487 175.900 0.098 0.000 1.143 262 Y CA 2.218 60.375 58.100 0.094 0.000 1.135 262 Y CB -0.360 38.174 38.460 0.124 0.000 0.980 262 Y HN 0.274 nan 8.280 nan 0.000 0.499 263 N N 0.533 119.382 118.700 0.248 0.000 2.104 263 N HA -0.186 4.555 4.740 0.001 0.000 0.190 263 N C 1.967 177.489 175.510 0.019 0.000 1.024 263 N CA 1.637 54.777 53.050 0.150 0.000 0.853 263 N CB -0.868 37.816 38.487 0.328 0.000 1.008 263 N HN 0.554 nan 8.380 nan 0.000 0.424 264 A N 0.010 122.885 122.820 0.091 0.000 1.902 264 A HA -0.098 4.223 4.320 0.001 0.000 0.217 264 A C 2.338 179.876 177.584 -0.077 0.000 1.181 264 A CA 1.932 53.965 52.037 -0.007 0.000 0.623 264 A CB -0.973 18.058 19.000 0.052 0.000 0.818 264 A HN 0.315 nan 8.150 nan 0.000 0.443 265 T N -0.522 113.998 114.554 -0.056 0.000 2.812 265 T HA -0.097 4.254 4.350 0.001 0.000 0.264 265 T C 1.987 176.557 174.700 -0.216 0.000 1.042 265 T CA 1.523 63.572 62.100 -0.086 0.000 1.140 265 T CB -0.138 68.713 68.868 -0.028 0.000 0.870 265 T HN 0.593 nan 8.240 nan 0.000 0.445 266 K N 0.819 121.021 120.400 -0.329 0.000 2.057 266 K HA -0.166 4.154 4.320 0.001 0.000 0.207 266 K C 2.315 178.760 176.600 -0.258 0.000 1.049 266 K CA 1.543 57.617 56.287 -0.354 0.000 0.931 266 K CB -0.022 32.172 32.500 -0.510 0.000 0.714 266 K HN 0.177 nan 8.250 nan 0.000 0.440 267 E N 0.475 120.531 120.200 -0.241 0.000 2.072 267 E HA -0.059 4.292 4.350 0.001 0.000 0.190 267 E C 1.660 178.007 176.600 -0.421 0.000 0.982 267 E CA 1.361 57.608 56.400 -0.255 0.000 0.803 267 E CB -0.213 29.365 29.700 -0.203 0.000 0.755 267 E HN 0.363 nan 8.360 nan 0.000 0.453 268 A N 1.360 123.896 122.820 -0.472 0.000 1.917 268 A HA -0.245 4.076 4.320 0.001 0.000 0.219 268 A C 2.315 179.530 177.584 -0.617 0.000 1.182 268 A CA 1.875 53.442 52.037 -0.783 0.000 0.633 268 A CB -0.680 18.088 19.000 -0.386 0.000 0.819 268 A HN 0.246 nan 8.150 nan 0.000 0.448 269 R N -0.496 119.797 120.500 -0.345 0.000 2.073 269 R HA -0.140 4.201 4.340 0.001 0.000 0.234 269 R C 2.471 178.640 176.300 -0.219 0.000 1.134 269 R CA 1.603 57.563 56.100 -0.233 0.000 0.952 269 R CB -0.373 29.827 30.300 -0.167 0.000 0.850 269 R HN 0.593 nan 8.270 nan 0.000 0.433 270 R N 0.410 120.773 120.500 -0.228 0.000 2.083 270 R HA -0.148 4.192 4.340 0.001 0.000 0.237 270 R C 2.325 178.522 176.300 -0.171 0.000 1.137 270 R CA 1.887 57.885 56.100 -0.171 0.000 0.951 270 R CB -0.098 30.110 30.300 -0.153 0.000 0.851 270 R HN 0.236 nan 8.270 nan 0.000 0.434 271 R N -0.439 119.894 120.500 -0.278 0.000 2.090 271 R HA 0.014 4.355 4.340 0.001 0.000 0.228 271 R C 2.366 178.636 176.300 -0.051 0.000 1.110 271 R CA 1.011 56.997 56.100 -0.189 0.000 0.973 271 R CB -0.245 29.882 30.300 -0.287 0.000 0.869 271 R HN 0.257 nan 8.270 nan 0.000 0.440 272 A N 0.739 123.473 122.820 -0.142 0.000 1.902 272 A HA -0.136 4.185 4.320 0.001 0.000 0.217 272 A C 2.254 179.847 177.584 0.014 0.000 1.181 272 A CA 1.473 53.550 52.037 0.068 0.000 0.623 272 A CB -0.662 18.362 19.000 0.039 0.000 0.818 272 A HN 0.196 nan 8.150 nan 0.000 0.443 273 V N -0.722 119.166 119.914 -0.043 0.000 2.667 273 V HA -0.010 4.110 4.120 0.001 0.000 0.252 273 V C 2.625 178.703 176.094 -0.027 0.000 1.065 273 V CA 1.906 64.183 62.300 -0.038 0.000 1.083 273 V CB -0.304 31.487 31.823 -0.052 0.000 0.692 273 V HN 0.588 nan 8.190 nan 0.000 0.468 274 A N -0.697 122.109 122.820 -0.023 0.000 1.935 274 A HA -0.033 4.288 4.320 0.001 0.000 0.214 274 A C 1.955 179.542 177.584 0.005 0.000 1.178 274 A CA 1.286 53.315 52.037 -0.013 0.000 0.640 274 A CB -0.188 18.802 19.000 -0.017 0.000 0.825 274 A HN 0.623 nan 8.150 nan 0.000 0.447 275 E N -0.510 119.708 120.200 0.031 0.000 2.460 275 E HA 0.063 4.414 4.350 0.001 0.000 0.200 275 E C -0.530 176.091 176.600 0.035 0.000 1.011 275 E CA -0.245 56.181 56.400 0.043 0.000 0.912 275 E CB 0.224 29.974 29.700 0.084 0.000 0.953 275 E HN 0.412 nan 8.360 nan 0.000 0.494 276 N N 2.423 121.141 118.700 0.031 0.000 2.696 276 N HA -0.190 4.551 4.740 0.001 0.000 0.256 276 N C -1.033 174.497 175.510 0.034 0.000 1.031 276 N CA 1.222 54.283 53.050 0.018 0.000 0.730 276 N CB -1.186 37.296 38.487 -0.009 0.000 0.894 276 N HN 0.507 nan 8.380 nan 0.000 0.544 277 Q N -1.315 118.526 119.800 0.069 0.000 2.345 277 Q HA 0.654 4.995 4.340 0.001 0.000 0.275 277 Q C -3.234 172.801 176.000 0.058 0.000 1.063 277 Q CA -1.665 54.159 55.803 0.035 0.000 0.819 277 Q CB 3.325 32.055 28.738 -0.013 0.000 1.356 277 Q HN -0.091 nan 8.270 nan 0.000 0.418 278 P HA 0.270 nan 4.420 nan 0.000 0.277 278 P C -1.258 175.940 177.300 -0.171 0.000 1.240 278 P CA -0.075 63.008 63.100 -0.028 0.000 0.798 278 P CB 0.420 32.139 31.700 0.030 0.000 0.979 279 F N 1.050 120.963 119.950 -0.061 0.000 2.551 279 F HA 0.439 4.967 4.527 0.001 0.000 0.316 279 F C -0.034 175.760 175.800 -0.009 0.000 1.089 279 F CA -0.936 57.036 58.000 -0.046 0.000 0.915 279 F CB 1.839 40.796 39.000 -0.072 0.000 1.186 279 F HN 0.061 nan 8.300 nan 0.000 0.456 280 L N 4.881 126.149 121.223 0.076 0.000 2.305 280 L HA 0.679 5.020 4.340 0.001 0.000 0.284 280 L C -1.200 175.638 176.870 -0.054 0.000 1.013 280 L CA -0.313 54.534 54.840 0.010 0.000 0.819 280 L CB 0.860 42.831 42.059 -0.145 0.000 1.227 280 L HN 0.477 nan 8.230 nan 0.000 0.417 281 I N 4.527 125.008 120.570 -0.147 0.000 2.389 281 I HA 0.387 4.558 4.170 0.001 0.000 0.288 281 I C -0.359 175.473 176.117 -0.474 0.000 0.999 281 I CA -0.457 60.653 61.300 -0.317 0.000 1.129 281 I CB 1.790 39.515 38.000 -0.458 0.000 1.288 281 I HN 0.622 nan 8.210 nan 0.000 0.444 282 E N 6.000 125.993 120.200 -0.345 0.000 2.092 282 E HA 0.604 4.954 4.350 0.001 0.000 0.271 282 E C -0.976 175.444 176.600 -0.300 0.000 0.919 282 E CA -0.702 55.511 56.400 -0.311 0.000 0.760 282 E CB 1.349 30.945 29.700 -0.173 0.000 1.106 282 E HN 0.722 nan 8.360 nan 0.000 0.408 283 A N 6.074 128.677 122.820 -0.362 0.000 2.260 283 A HA 0.427 4.748 4.320 0.001 0.000 0.308 283 A C -0.231 177.296 177.584 -0.095 0.000 1.254 283 A CA -0.718 51.202 52.037 -0.196 0.000 0.874 283 A CB 0.469 19.401 19.000 -0.114 0.000 1.153 283 A HN 0.623 nan 8.150 nan 0.000 0.527 284 M N 3.511 123.057 119.600 -0.090 0.000 2.105 284 M HA 0.314 4.795 4.480 0.001 0.000 0.350 284 M C 0.563 176.765 176.300 -0.163 0.000 1.308 284 M CA 0.129 55.369 55.300 -0.099 0.000 1.108 284 M CB -0.115 32.426 32.600 -0.098 0.000 1.622 284 M HN 0.849 nan 8.290 nan 0.000 0.468 285 T N -0.064 114.396 114.554 -0.157 0.000 2.773 285 T HA 0.744 5.095 4.350 0.001 0.000 0.278 285 T C -0.891 173.635 174.700 -0.290 0.000 1.011 285 T CA -0.673 61.284 62.100 -0.238 0.000 1.014 285 T CB 1.243 70.083 68.868 -0.046 0.000 1.293 285 T HN 0.378 nan 8.240 nan 0.000 0.554 286 Y N 0.256 120.602 120.300 0.077 0.000 2.360 286 Y HA 0.685 5.236 4.550 0.001 0.000 0.337 286 Y C 0.633 176.601 175.900 0.113 0.000 1.039 286 Y CA -1.239 56.919 58.100 0.098 0.000 1.109 286 Y CB 1.316 39.822 38.460 0.078 0.000 1.201 286 Y HN 1.031 nan 8.280 nan 0.000 0.458 287 A N 4.512 127.521 122.820 0.315 0.000 2.327 287 A HA 0.726 5.047 4.320 0.001 0.000 0.283 287 A C -0.292 177.381 177.584 0.149 0.000 1.127 287 A CA -0.342 51.824 52.037 0.216 0.000 0.810 287 A CB 0.155 19.297 19.000 0.238 0.000 1.066 287 A HN 0.692 nan 8.150 nan 0.000 0.492 314 H N -0.115 119.028 119.070 0.122 0.000 2.821 314 H HA 0.359 4.915 4.556 0.001 0.000 0.373 314 H C -2.054 173.325 175.328 0.085 0.000 1.165 314 H CA -1.560 54.558 56.048 0.116 0.000 1.154 314 H CB 2.681 32.485 29.762 0.071 0.000 1.765 314 H HN -0.259 nan 8.280 nan 0.000 0.549 315 P HA -0.086 nan 4.420 nan 0.000 0.218 315 P C 1.649 179.023 177.300 0.124 0.000 1.148 315 P CA 1.006 64.084 63.100 -0.038 0.000 0.822 315 P CB 0.609 32.230 31.700 -0.132 0.000 0.784 316 I N -0.483 120.321 120.570 0.390 0.000 2.233 316 I HA -0.185 3.985 4.170 0.001 0.000 0.243 316 I C 2.353 178.607 176.117 0.229 0.000 1.093 316 I CA 1.307 62.783 61.300 0.294 0.000 1.380 316 I CB -0.598 37.551 38.000 0.248 0.000 1.067 316 I HN -0.065 nan 8.210 nan 0.000 0.413 317 S N 0.389 116.194 115.700 0.174 0.000 2.359 317 S HA -0.236 4.234 4.470 0.001 0.000 0.224 317 S C 2.053 176.606 174.600 -0.078 0.000 1.035 317 S CA 1.374 59.571 58.200 -0.005 0.000 1.018 317 S CB -0.386 62.849 63.200 0.059 0.000 0.876 317 S HN 0.349 nan 8.310 nan 0.000 0.448 318 R N 0.485 121.034 120.500 0.082 0.000 2.073 318 R HA -0.070 4.271 4.340 0.001 0.000 0.234 318 R C 2.327 178.668 176.300 0.069 0.000 1.134 318 R CA 1.266 57.438 56.100 0.120 0.000 0.952 318 R CB -0.472 29.879 30.300 0.085 0.000 0.850 318 R HN 0.314 nan 8.270 nan 0.000 0.433 319 L N 1.397 122.629 121.223 0.015 0.000 2.083 319 L HA -0.159 4.182 4.340 0.001 0.000 0.209 319 L C 2.428 179.280 176.870 -0.029 0.000 1.083 319 L CA 1.725 56.556 54.840 -0.014 0.000 0.752 319 L CB -0.584 41.465 42.059 -0.016 0.000 0.899 319 L HN 0.139 nan 8.230 nan 0.000 0.433 320 R N -1.571 118.866 120.500 -0.105 0.000 2.083 320 R HA -0.205 4.136 4.340 0.001 0.000 0.237 320 R C 2.315 178.535 176.300 -0.133 0.000 1.137 320 R CA 1.701 57.635 56.100 -0.277 0.000 0.951 320 R CB -0.373 29.812 30.300 -0.191 0.000 0.851 320 R HN 0.529 nan 8.270 nan 0.000 0.434 321 H N -1.054 118.040 119.070 0.040 0.000 2.387 321 H HA -0.184 4.372 4.556 0.001 0.000 0.299 321 H C 1.771 177.114 175.328 0.025 0.000 1.090 321 H CA 1.643 57.714 56.048 0.039 0.000 1.332 321 H CB -0.665 29.129 29.762 0.055 0.000 1.386 321 H HN 0.351 nan 8.280 nan 0.000 0.516 322 Y N 1.532 121.871 120.300 0.065 0.000 2.114 322 Y HA -0.199 4.351 4.550 0.001 0.000 0.284 322 Y C 2.541 178.400 175.900 -0.068 0.000 1.143 322 Y CA 1.179 59.286 58.100 0.013 0.000 1.135 322 Y CB -0.634 37.867 38.460 0.069 0.000 0.980 322 Y HN 0.002 nan 8.280 nan 0.000 0.499 323 L N -0.302 120.889 121.223 -0.054 0.000 2.021 323 L HA -0.323 4.018 4.340 0.001 0.000 0.215 323 L C 2.520 179.323 176.870 -0.111 0.000 1.074 323 L CA 1.781 56.573 54.840 -0.079 0.000 0.760 323 L CB -0.911 41.098 42.059 -0.082 0.000 0.889 323 L HN 0.336 nan 8.230 nan 0.000 0.433 324 L N -0.358 120.844 121.223 -0.035 0.000 2.042 324 L HA -0.220 4.121 4.340 0.001 0.000 0.210 324 L C 2.912 179.715 176.870 -0.112 0.000 1.076 324 L CA 1.666 56.506 54.840 0.001 0.000 0.749 324 L CB -0.753 41.349 42.059 0.072 0.000 0.893 324 L HN 0.436 nan 8.230 nan 0.000 0.432 325 S N -0.884 114.694 115.700 -0.204 0.000 2.399 325 S HA -0.184 4.286 4.470 0.001 0.000 0.231 325 S C 1.849 176.213 174.600 -0.393 0.000 1.022 325 S CA 0.760 58.809 58.200 -0.253 0.000 0.983 325 S CB -0.206 62.844 63.200 -0.249 0.000 0.803 325 S HN 0.414 nan 8.310 nan 0.000 0.480 326 Q N 0.690 120.092 119.800 -0.664 0.000 2.451 326 Q HA 0.247 4.588 4.340 0.001 0.000 0.206 326 Q C 1.515 177.205 176.000 -0.516 0.000 0.947 326 Q CA 0.725 55.986 55.803 -0.903 0.000 0.937 326 Q CB -0.375 27.098 28.738 -2.107 0.000 1.025 326 Q HN 0.843 nan 8.270 nan 0.000 0.511 327 G N 0.102 108.764 108.800 -0.229 0.000 2.147 327 G HA2 -0.190 3.770 3.960 0.001 0.000 0.244 327 G HA3 -0.190 3.770 3.960 0.001 0.000 0.244 327 G C 0.075 175.143 174.900 0.279 0.000 1.005 327 G CA 0.274 45.393 45.100 0.031 0.000 0.713 327 G HN 0.300 nan 8.290 nan 0.000 0.515 328 W N -0.813 120.505 121.300 0.030 0.000 3.211 328 W HA 0.555 5.216 4.660 0.002 0.000 0.292 328 W C 1.102 177.771 176.519 0.250 0.000 1.268 328 W CA -0.944 56.455 57.345 0.089 0.000 1.702 328 W CB -0.137 29.349 29.460 0.043 0.000 1.092 328 W HN 0.365 nan 8.180 nan 0.000 0.643 329 W N 1.366 122.732 121.300 0.110 0.000 3.066 329 W HA 0.305 4.966 4.660 0.001 0.000 0.330 329 W C -1.517 175.008 176.519 0.010 0.000 1.253 329 W CA -0.606 56.752 57.345 0.022 0.000 1.187 329 W CB 1.590 31.006 29.460 -0.074 0.000 1.434 329 W HN -0.136 nan 8.180 nan 0.000 0.572 330 D N -0.528 119.721 120.400 -0.252 0.000 2.713 330 D HA 0.152 4.792 4.640 0.001 0.000 0.306 330 D C 0.218 176.344 176.300 -0.290 0.000 1.299 330 D CA -0.384 53.515 54.000 -0.169 0.000 0.823 330 D CB 0.669 41.401 40.800 -0.112 0.000 1.353 330 D HN 0.203 nan 8.370 nan 0.000 0.447 331 E N -0.027 120.093 120.200 -0.134 0.000 2.152 331 E HA -0.141 4.209 4.350 0.001 0.000 0.192 331 E C 1.401 177.920 176.600 -0.136 0.000 0.983 331 E CA 0.957 57.303 56.400 -0.091 0.000 0.818 331 E CB 0.031 29.716 29.700 -0.024 0.000 0.758 331 E HN 0.731 nan 8.360 nan 0.000 0.467 332 E N 1.184 121.289 120.200 -0.158 0.000 2.077 332 E HA -0.226 4.124 4.350 0.001 0.000 0.193 332 E C 1.987 178.449 176.600 -0.229 0.000 0.989 332 E CA 1.182 57.493 56.400 -0.148 0.000 0.800 332 E CB 0.105 29.733 29.700 -0.121 0.000 0.746 332 E HN 0.253 nan 8.360 nan 0.000 0.452 333 Q N -0.055 119.472 119.800 -0.456 0.000 2.119 333 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 333 Q C 2.077 177.709 176.000 -0.612 0.000 0.972 333 Q CA 1.454 56.807 55.803 -0.750 0.000 0.847 333 Q CB -0.051 27.845 28.738 -1.404 0.000 0.903 333 Q HN 0.201 nan 8.270 nan 0.000 0.433 334 E N 1.453 121.367 120.200 -0.477 0.000 2.058 334 E HA -0.193 4.157 4.350 0.001 0.000 0.194 334 E C 1.572 178.304 176.600 0.219 0.000 0.997 334 E CA 1.538 58.061 56.400 0.206 0.000 0.801 334 E CB 0.108 29.962 29.700 0.256 0.000 0.746 334 E HN 0.161 nan 8.360 nan 0.000 0.450 335 K N -0.233 120.204 120.400 0.062 0.000 2.026 335 K HA -0.082 4.238 4.320 0.001 0.000 0.208 335 K C 2.210 178.847 176.600 0.062 0.000 1.048 335 K CA 1.224 57.542 56.287 0.052 0.000 0.929 335 K CB -0.271 32.233 32.500 0.006 0.000 0.713 335 K HN 0.212 nan 8.250 nan 0.000 0.439 336 A N 1.227 124.080 122.820 0.055 0.000 1.969 336 A HA -0.179 4.142 4.320 0.001 0.000 0.218 336 A C 1.892 179.585 177.584 0.183 0.000 1.169 336 A CA 0.999 53.084 52.037 0.080 0.000 0.635 336 A CB -0.809 18.222 19.000 0.053 0.000 0.810 336 A HN 0.660 nan 8.150 nan 0.000 0.445 337 W N 0.557 121.915 121.300 0.097 0.000 2.443 337 W HA -0.090 4.570 4.660 0.001 0.000 0.296 337 W C 2.141 178.743 176.519 0.138 0.000 1.202 337 W CA 1.050 58.508 57.345 0.188 0.000 1.312 337 W CB -0.225 29.496 29.460 0.434 0.000 1.120 337 W HN 0.281 nan 8.180 nan 0.000 0.536 338 R N 0.757 121.247 120.500 -0.016 0.000 2.103 338 R HA -0.242 4.099 4.340 0.001 0.000 0.242 338 R C 2.348 178.529 176.300 -0.198 0.000 1.142 338 R CA 2.292 58.301 56.100 -0.151 0.000 0.960 338 R CB -0.523 29.776 30.300 -0.002 0.000 0.858 338 R HN 0.147 nan 8.270 nan 0.000 0.439 339 K N 0.762 121.098 120.400 -0.106 0.000 2.025 339 K HA -0.206 4.114 4.320 0.001 0.000 0.207 339 K C 2.157 178.677 176.600 -0.133 0.000 1.049 339 K CA 1.544 57.775 56.287 -0.094 0.000 0.933 339 K CB -0.046 32.431 32.500 -0.038 0.000 0.714 339 K HN 0.094 nan 8.250 nan 0.000 0.438 340 Q N 0.434 120.153 119.800 -0.135 0.000 2.124 340 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 340 Q C 1.903 177.731 176.000 -0.286 0.000 0.977 340 Q CA 2.042 57.767 55.803 -0.131 0.000 0.850 340 Q CB -0.034 28.711 28.738 0.012 0.000 0.901 340 Q HN 0.507 nan 8.270 nan 0.000 0.429 341 S N -0.424 114.931 115.700 -0.575 0.000 2.395 341 S HA -0.082 4.388 4.470 0.001 0.000 0.225 341 S C 1.941 176.340 174.600 -0.336 0.000 1.027 341 S CA 0.502 58.309 58.200 -0.655 0.000 0.965 341 S CB -0.279 62.193 63.200 -1.212 0.000 0.812 341 S HN 0.337 nan 8.310 nan 0.000 0.482 342 R N 1.538 121.871 120.500 -0.278 0.000 2.081 342 R HA -0.033 4.308 4.340 0.001 0.000 0.235 342 R C 2.754 178.977 176.300 -0.130 0.000 1.131 342 R CA 1.383 57.376 56.100 -0.178 0.000 0.960 342 R CB -0.306 29.905 30.300 -0.148 0.000 0.856 342 R HN 0.558 nan 8.270 nan 0.000 0.436 343 R N 0.898 121.327 120.500 -0.118 0.000 2.073 343 R HA -0.157 4.183 4.340 0.001 0.000 0.234 343 R C 1.897 178.161 176.300 -0.059 0.000 1.134 343 R CA 1.885 57.940 56.100 -0.074 0.000 0.952 343 R CB -0.071 30.194 30.300 -0.058 0.000 0.850 343 R HN 0.118 nan 8.270 nan 0.000 0.433 344 K N -0.157 120.197 120.400 -0.076 0.000 2.057 344 K HA -0.075 4.245 4.320 0.001 0.000 0.207 344 K C 2.010 178.594 176.600 -0.027 0.000 1.049 344 K CA 1.505 57.766 56.287 -0.044 0.000 0.931 344 K CB 0.016 32.489 32.500 -0.044 0.000 0.714 344 K HN 0.038 nan 8.250 nan 0.000 0.440 345 V N 1.070 120.952 119.914 -0.053 0.000 2.427 345 V HA -0.225 3.895 4.120 0.001 0.000 0.248 345 V C 2.210 178.315 176.094 0.019 0.000 1.051 345 V CA 1.353 63.639 62.300 -0.023 0.000 1.048 345 V CB -0.279 31.501 31.823 -0.071 0.000 0.666 345 V HN 0.353 nan 8.190 nan 0.000 0.456 346 M N -0.395 119.197 119.600 -0.013 0.000 2.200 346 M HA -0.103 4.378 4.480 0.001 0.000 0.265 346 M C 2.187 178.532 176.300 0.074 0.000 1.066 346 M CA 1.457 56.773 55.300 0.026 0.000 1.127 346 M CB -1.109 31.474 32.600 -0.028 0.000 1.379 346 M HN 0.554 nan 8.290 nan 0.000 0.420 347 E N 0.330 120.547 120.200 0.028 0.000 2.077 347 E HA -0.160 4.190 4.350 0.001 0.000 0.193 347 E C 1.880 178.490 176.600 0.017 0.000 0.989 347 E CA 1.478 57.888 56.400 0.016 0.000 0.800 347 E CB 0.104 29.803 29.700 -0.002 0.000 0.746 347 E HN 0.390 nan 8.360 nan 0.000 0.452 348 A N 0.550 123.391 122.820 0.035 0.000 1.930 348 A HA -0.113 4.208 4.320 0.001 0.000 0.217 348 A C 1.968 179.568 177.584 0.026 0.000 1.175 348 A CA 1.052 53.105 52.037 0.026 0.000 0.627 348 A CB -0.818 18.212 19.000 0.050 0.000 0.815 348 A HN 0.497 nan 8.150 nan 0.000 0.443 349 F N 0.978 120.891 119.950 -0.062 0.000 2.075 349 F HA -0.151 4.377 4.527 0.001 0.000 0.297 349 F C 2.197 177.898 175.800 -0.166 0.000 1.113 349 F CA 2.257 60.207 58.000 -0.084 0.000 1.218 349 F CB -0.333 38.638 39.000 -0.049 0.000 0.984 349 F HN 0.345 nan 8.300 nan 0.000 0.472 350 E N -0.291 119.898 120.200 -0.019 0.000 2.085 350 E HA -0.324 4.027 4.350 0.001 0.000 0.194 350 E C 2.211 178.673 176.600 -0.230 0.000 0.994 350 E CA 1.479 57.798 56.400 -0.134 0.000 0.801 350 E CB -0.410 29.287 29.700 -0.004 0.000 0.743 350 E HN 0.608 nan 8.360 nan 0.000 0.453 351 Q N 0.608 120.307 119.800 -0.170 0.000 2.124 351 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 351 Q C 2.072 177.921 176.000 -0.251 0.000 0.977 351 Q CA 1.424 57.127 55.803 -0.167 0.000 0.850 351 Q CB -0.101 28.573 28.738 -0.106 0.000 0.901 351 Q HN 0.234 nan 8.270 nan 0.000 0.429 352 A N 0.956 123.568 122.820 -0.347 0.000 1.930 352 A HA -0.160 4.161 4.320 0.001 0.000 0.217 352 A C 1.779 178.932 177.584 -0.719 0.000 1.175 352 A CA 1.385 53.151 52.037 -0.452 0.000 0.627 352 A CB -0.397 18.332 19.000 -0.452 0.000 0.815 352 A HN 0.524 nan 8.150 nan 0.000 0.443 353 E N -0.687 118.961 120.200 -0.921 0.000 2.274 353 E HA -0.110 4.241 4.350 0.001 0.000 0.194 353 E C 2.042 178.369 176.600 -0.455 0.000 0.996 353 E CA 0.647 56.523 56.400 -0.873 0.000 0.840 353 E CB -0.045 29.183 29.700 -0.787 0.000 0.772 353 E HN 0.535 nan 8.360 nan 0.000 0.491 354 R N 0.636 120.928 120.500 -0.346 0.000 2.254 354 R HA 0.086 4.427 4.340 0.001 0.000 0.195 354 R C 0.506 176.697 176.300 -0.180 0.000 0.957 354 R CA 0.122 56.089 56.100 -0.220 0.000 1.024 354 R CB 0.284 30.483 30.300 -0.169 0.000 0.952 354 R HN -0.107 nan 8.270 nan 0.000 0.484 355 K N 1.969 122.252 120.400 -0.195 0.000 2.355 355 K HA 0.078 4.399 4.320 0.001 0.000 0.270 355 K C -2.208 174.306 176.600 -0.144 0.000 1.003 355 K CA -1.404 54.797 56.287 -0.143 0.000 0.957 355 K CB 0.321 32.742 32.500 -0.131 0.000 0.939 355 K HN -0.090 nan 8.250 nan 0.000 0.482 356 P HA 0.052 nan 4.420 nan 0.000 0.274 356 P C -0.911 176.292 177.300 -0.161 0.000 1.246 356 P CA -0.298 62.729 63.100 -0.123 0.000 0.795 356 P CB 0.608 32.278 31.700 -0.051 0.000 1.006 357 K N 0.986 121.205 120.400 -0.302 0.000 2.120 357 K HA 0.385 4.706 4.320 0.001 0.000 0.245 357 K C -2.182 174.355 176.600 -0.106 0.000 1.024 357 K CA -1.982 54.102 56.287 -0.338 0.000 0.906 357 K CB -1.047 30.932 32.500 -0.868 0.000 1.051 357 K HN 0.314 nan 8.250 nan 0.000 0.491 358 P HA 0.023 nan 4.420 nan 0.000 0.274 358 P C -0.190 177.257 177.300 0.244 0.000 1.256 358 P CA -0.488 62.684 63.100 0.120 0.000 0.795 358 P CB 0.339 32.106 31.700 0.111 0.000 1.038 359 N N 1.564 120.375 118.700 0.184 0.000 2.412 359 N HA -0.016 4.725 4.740 0.001 0.000 0.258 359 N C -1.552 174.069 175.510 0.186 0.000 1.236 359 N CA -1.107 52.055 53.050 0.186 0.000 0.882 359 N CB -0.090 38.471 38.487 0.124 0.000 1.066 359 N HN 0.162 nan 8.380 nan 0.000 0.465 360 P HA -0.076 nan 4.420 nan 0.000 0.221 360 P C 0.754 178.135 177.300 0.134 0.000 1.145 360 P CA 0.805 63.946 63.100 0.069 0.000 0.795 360 P CB 0.291 31.955 31.700 -0.061 0.000 0.775 361 N N -0.460 118.344 118.700 0.173 0.000 2.192 361 N HA -0.120 4.621 4.740 0.001 0.000 0.188 361 N C 1.498 177.166 175.510 0.264 0.000 1.013 361 N CA 0.981 54.183 53.050 0.254 0.000 0.863 361 N CB -0.717 37.858 38.487 0.148 0.000 0.990 361 N HN 0.261 nan 8.380 nan 0.000 0.430 362 L N 1.270 122.587 121.223 0.157 0.000 2.549 362 L HA -0.028 4.312 4.340 0.001 0.000 0.229 362 L C 2.184 179.081 176.870 0.045 0.000 1.158 362 L CA 0.187 55.093 54.840 0.111 0.000 0.842 362 L CB -0.383 41.733 42.059 0.095 0.000 0.952 362 L HN 0.242 nan 8.230 nan 0.000 0.452 363 L N -1.450 119.749 121.223 -0.040 0.000 2.275 363 L HA -0.157 4.184 4.340 0.001 0.000 0.215 363 L C 1.808 178.439 176.870 -0.398 0.000 1.119 363 L CA 1.572 56.245 54.840 -0.279 0.000 0.790 363 L CB -0.161 41.619 42.059 -0.465 0.000 0.919 363 L HN 0.130 nan 8.230 nan 0.000 0.443 364 F N 0.387 120.350 119.950 0.021 0.000 2.717 364 F HA 0.151 4.679 4.527 0.001 0.000 0.295 364 F C 1.788 177.611 175.800 0.037 0.000 1.117 364 F CA 0.071 58.086 58.000 0.026 0.000 1.361 364 F CB -0.133 38.880 39.000 0.022 0.000 1.112 364 F HN 0.106 nan 8.300 nan 0.000 0.594 365 S N -0.470 115.344 115.700 0.190 0.000 2.632 365 S HA 0.256 4.727 4.470 0.001 0.000 0.271 365 S C 0.232 174.883 174.600 0.085 0.000 1.260 365 S CA -0.458 57.823 58.200 0.135 0.000 1.010 365 S CB 1.220 64.488 63.200 0.113 0.000 0.965 365 S HN 0.339 nan 8.310 nan 0.000 0.534 366 D N -0.669 119.778 120.400 0.080 0.000 3.028 366 D HA -0.142 4.498 4.640 0.001 0.000 0.207 366 D C 0.956 177.257 176.300 0.002 0.000 1.100 366 D CA 0.957 54.985 54.000 0.046 0.000 0.995 366 D CB -1.956 38.863 40.800 0.032 0.000 1.108 366 D HN 0.345 nan 8.370 nan 0.000 0.421 367 V N -0.707 119.210 119.914 0.004 0.000 2.261 367 V HA -0.178 3.943 4.120 0.001 0.000 0.246 367 V C 1.304 177.197 176.094 -0.334 0.000 1.047 367 V CA 1.794 64.020 62.300 -0.123 0.000 1.015 367 V CB -0.304 31.496 31.823 -0.038 0.000 0.642 367 V HN 0.221 nan 8.190 nan 0.000 0.446 368 Y N -1.373 118.951 120.300 0.039 0.000 2.596 368 Y HA 0.312 4.862 4.550 0.001 0.000 0.326 368 Y C 1.496 177.417 175.900 0.034 0.000 1.167 368 Y CA -0.499 57.621 58.100 0.033 0.000 1.246 368 Y CB 0.723 39.202 38.460 0.031 0.000 1.347 368 Y HN -0.153 nan 8.280 nan 0.000 0.515 369 Q N 0.439 120.357 119.800 0.196 0.000 2.002 369 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 369 Q C 0.437 176.506 176.000 0.115 0.000 0.988 369 Q CA 1.489 57.363 55.803 0.118 0.000 0.843 369 Q CB -0.065 28.729 28.738 0.093 0.000 0.908 369 Q HN 0.736 nan 8.270 nan 0.000 0.420 370 E N 0.320 120.593 120.200 0.121 0.000 2.342 370 E HA 0.072 4.423 4.350 0.001 0.000 0.257 370 E C -0.654 176.016 176.600 0.117 0.000 1.150 370 E CA -0.275 56.177 56.400 0.088 0.000 0.926 370 E CB 0.667 30.395 29.700 0.047 0.000 1.074 370 E HN 0.264 nan 8.360 nan 0.000 0.449 371 M N 1.907 121.557 119.600 0.083 0.000 2.061 371 M HA 0.302 4.783 4.480 0.001 0.000 0.346 371 M C -2.348 173.975 176.300 0.039 0.000 1.112 371 M CA -1.997 53.361 55.300 0.096 0.000 1.021 371 M CB 1.342 33.992 32.600 0.084 0.000 1.530 371 M HN 0.256 nan 8.290 nan 0.000 0.437 372 P HA 0.087 nan 4.420 nan 0.000 0.268 372 P C -0.081 177.207 177.300 -0.020 0.000 1.208 372 P CA 0.043 63.114 63.100 -0.049 0.000 0.777 372 P CB 0.641 32.274 31.700 -0.111 0.000 0.875 373 A N 2.129 124.929 122.820 -0.034 0.000 1.940 373 A HA -0.231 4.090 4.320 0.001 0.000 0.219 373 A C 1.941 179.510 177.584 -0.026 0.000 1.176 373 A CA 1.427 53.446 52.037 -0.029 0.000 0.631 373 A CB -0.909 18.073 19.000 -0.030 0.000 0.814 373 A HN 0.532 nan 8.150 nan 0.000 0.446 374 Q N -1.193 118.596 119.800 -0.018 0.000 2.224 374 Q HA -0.077 4.263 4.340 0.001 0.000 0.203 374 Q C 1.965 177.971 176.000 0.009 0.000 0.970 374 Q CA 0.927 56.727 55.803 -0.006 0.000 0.865 374 Q CB -0.366 28.373 28.738 0.001 0.000 0.922 374 Q HN 0.574 nan 8.270 nan 0.000 0.445 375 L N 0.653 121.895 121.223 0.032 0.000 2.156 375 L HA -0.063 4.277 4.340 0.001 0.000 0.208 375 L C 2.379 179.225 176.870 -0.040 0.000 1.095 375 L CA 1.525 56.410 54.840 0.075 0.000 0.770 375 L CB -0.387 41.771 42.059 0.164 0.000 0.914 375 L HN 0.020 nan 8.230 nan 0.000 0.439 376 R N -0.472 119.989 120.500 -0.064 0.000 2.092 376 R HA -0.192 4.149 4.340 0.001 0.000 0.231 376 R C 2.388 178.581 176.300 -0.178 0.000 1.119 376 R CA 1.506 57.524 56.100 -0.137 0.000 0.970 376 R CB -0.150 30.104 30.300 -0.078 0.000 0.864 376 R HN 0.306 nan 8.270 nan 0.000 0.440 377 K N 0.363 120.697 120.400 -0.111 0.000 2.063 377 K HA -0.218 4.103 4.320 0.001 0.000 0.208 377 K C 1.958 178.483 176.600 -0.126 0.000 1.048 377 K CA 1.817 58.047 56.287 -0.095 0.000 0.928 377 K CB 0.048 32.519 32.500 -0.049 0.000 0.713 377 K HN 0.319 nan 8.250 nan 0.000 0.442 378 Q N 0.083 119.805 119.800 -0.131 0.000 2.119 378 Q HA -0.210 4.131 4.340 0.001 0.000 0.201 378 Q C 2.215 177.980 176.000 -0.392 0.000 0.972 378 Q CA 1.562 57.296 55.803 -0.115 0.000 0.847 378 Q CB -0.024 28.769 28.738 0.091 0.000 0.903 378 Q HN 0.438 nan 8.270 nan 0.000 0.433 379 Q N 1.119 120.393 119.800 -0.878 0.000 2.079 379 Q HA -0.214 4.127 4.340 0.001 0.000 0.200 379 Q C 1.530 177.235 176.000 -0.493 0.000 0.974 379 Q CA 1.391 56.417 55.803 -1.295 0.000 0.840 379 Q CB 0.137 28.130 28.738 -1.241 0.000 0.898 379 Q HN 0.408 nan 8.270 nan 0.000 0.430 380 E N 0.262 120.278 120.200 -0.307 0.000 2.110 380 E HA -0.176 4.174 4.350 0.001 0.000 0.193 380 E C 2.139 178.678 176.600 -0.101 0.000 0.988 380 E CA 1.305 57.610 56.400 -0.158 0.000 0.804 380 E CB -0.058 29.575 29.700 -0.111 0.000 0.745 380 E HN 0.456 nan 8.360 nan 0.000 0.458 381 S N 1.153 116.793 115.700 -0.100 0.000 2.368 381 S HA -0.172 4.299 4.470 0.001 0.000 0.225 381 S C 2.097 176.695 174.600 -0.003 0.000 1.030 381 S CA 0.875 59.057 58.200 -0.031 0.000 0.999 381 S CB -0.305 62.883 63.200 -0.020 0.000 0.844 381 S HN 0.216 nan 8.310 nan 0.000 0.459 382 L N 2.224 123.424 121.223 -0.038 0.000 2.046 382 L HA 0.157 4.498 4.340 0.001 0.000 0.208 382 L C 2.716 179.590 176.870 0.006 0.000 1.077 382 L CA 1.881 56.716 54.840 -0.009 0.000 0.747 382 L CB -1.378 40.725 42.059 0.074 0.000 0.896 382 L HN 0.393 nan 8.230 nan 0.000 0.432 383 A N -0.560 122.246 122.820 -0.024 0.000 1.902 383 A HA -0.195 4.126 4.320 0.001 0.000 0.217 383 A C 2.438 180.030 177.584 0.014 0.000 1.181 383 A CA 1.635 53.664 52.037 -0.013 0.000 0.623 383 A CB -0.543 18.436 19.000 -0.035 0.000 0.818 383 A HN 0.493 nan 8.150 nan 0.000 0.443 384 R N -1.754 118.761 120.500 0.026 0.000 2.096 384 R HA -0.168 4.172 4.340 0.001 0.000 0.235 384 R C 2.218 178.581 176.300 0.104 0.000 1.127 384 R CA 1.731 57.858 56.100 0.045 0.000 0.968 384 R CB -0.492 29.835 30.300 0.044 0.000 0.861 384 R HN 0.845 nan 8.270 nan 0.000 0.440 385 H N 0.633 119.724 119.070 0.034 0.000 2.357 385 H HA -0.005 4.552 4.556 0.001 0.000 0.301 385 H C 1.940 177.334 175.328 0.110 0.000 1.082 385 H CA 1.435 57.555 56.048 0.119 0.000 1.342 385 H CB -0.032 29.756 29.762 0.043 0.000 1.389 385 H HN 0.047 nan 8.280 nan 0.000 0.511 386 L N 0.136 121.439 121.223 0.134 0.000 2.201 386 L HA -0.155 4.185 4.340 0.001 0.000 0.212 386 L C 2.399 179.275 176.870 0.010 0.000 1.105 386 L CA 0.608 55.461 54.840 0.022 0.000 0.775 386 L CB -0.322 41.701 42.059 -0.060 0.000 0.913 386 L HN 0.384 nan 8.230 nan 0.000 0.440 387 Q N -0.354 119.445 119.800 -0.003 0.000 2.124 387 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 387 Q C 2.220 178.171 176.000 -0.082 0.000 0.977 387 Q CA 1.895 57.679 55.803 -0.031 0.000 0.850 387 Q CB -0.380 28.341 28.738 -0.027 0.000 0.901 387 Q HN 0.457 nan 8.270 nan 0.000 0.429 388 T N -0.753 113.716 114.554 -0.141 0.000 2.939 388 T HA -0.025 4.326 4.350 0.001 0.000 0.254 388 T C 0.770 175.214 174.700 -0.428 0.000 1.041 388 T CA 0.810 62.697 62.100 -0.355 0.000 1.142 388 T CB -0.076 68.464 68.868 -0.546 0.000 0.874 388 T HN 0.247 nan 8.240 nan 0.000 0.452 389 Y N 0.437 120.691 120.300 -0.075 0.000 2.584 389 Y HA 0.434 4.984 4.550 0.001 0.000 0.254 389 Y C 2.161 178.214 175.900 0.255 0.000 1.177 389 Y CA -0.952 57.200 58.100 0.086 0.000 1.216 389 Y CB -0.159 38.278 38.460 -0.039 0.000 1.172 389 Y HN 0.197 nan 8.280 nan 0.000 0.529 390 G N 1.078 110.010 108.800 0.220 0.000 2.475 390 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 390 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 390 G C 1.528 176.542 174.900 0.190 0.000 1.125 390 G CA 1.330 46.565 45.100 0.226 0.000 0.755 390 G HN 0.634 nan 8.290 nan 0.000 0.565 391 E N -0.088 120.113 120.200 0.001 0.000 2.265 391 E HA -0.194 4.157 4.350 0.001 0.000 0.196 391 E C 1.415 177.889 176.600 -0.210 0.000 0.996 391 E CA 0.973 57.282 56.400 -0.151 0.000 0.832 391 E CB -0.468 29.057 29.700 -0.292 0.000 0.756 391 E HN 0.540 nan 8.360 nan 0.000 0.491 392 H N -0.829 118.293 119.070 0.086 0.000 2.539 392 H HA 0.146 4.703 4.556 0.001 0.000 0.267 392 H C -0.408 174.651 175.328 -0.449 0.000 0.982 392 H CA 0.368 56.329 56.048 -0.144 0.000 1.146 392 H CB -0.149 29.510 29.762 -0.171 0.000 1.382 392 H HN 0.203 nan 8.280 nan 0.000 0.577 393 Y N 0.286 120.638 120.300 0.086 0.000 2.524 393 Y HA 0.311 4.862 4.550 0.001 0.000 0.344 393 Y C -1.837 174.055 175.900 -0.014 0.000 1.012 393 Y CA -3.041 55.081 58.100 0.036 0.000 1.068 393 Y CB 1.159 39.634 38.460 0.026 0.000 1.249 393 Y HN -0.128 nan 8.280 nan 0.000 0.468 394 P HA 0.168 nan 4.420 nan 0.000 0.228 394 P C 0.468 177.840 177.300 0.119 0.000 1.748 394 P CA 0.408 63.529 63.100 0.035 0.000 0.909 394 P CB -0.249 31.546 31.700 0.158 0.000 1.882 395 L N -0.533 120.746 121.223 0.093 0.000 2.275 395 L HA -0.127 4.214 4.340 0.001 0.000 0.215 395 L C 1.508 178.486 176.870 0.181 0.000 1.119 395 L CA 1.179 56.096 54.840 0.127 0.000 0.790 395 L CB -0.373 41.734 42.059 0.080 0.000 0.919 395 L HN 0.072 nan 8.230 nan 0.000 0.443 396 D N -1.158 119.300 120.400 0.096 0.000 2.277 396 D HA -0.102 4.538 4.640 0.001 0.000 0.208 396 D C 1.893 178.322 176.300 0.216 0.000 0.962 396 D CA 0.980 55.042 54.000 0.104 0.000 0.865 396 D CB 0.006 40.825 40.800 0.033 0.000 0.939 396 D HN 0.462 nan 8.370 nan 0.000 0.510 397 H N -1.735 117.444 119.070 0.183 0.000 2.535 397 H HA 0.088 4.644 4.556 0.001 0.000 0.273 397 H C -0.003 175.264 175.328 -0.100 0.000 0.983 397 H CA -0.170 55.907 56.048 0.049 0.000 1.238 397 H CB 0.389 30.178 29.762 0.046 0.000 1.412 397 H HN 0.007 nan 8.280 nan 0.000 0.562 398 F N 1.050 121.093 119.950 0.156 0.000 2.450 398 F HA 0.141 4.669 4.527 0.001 0.000 0.332 398 F C 0.445 176.289 175.800 0.073 0.000 1.093 398 F CA -1.462 56.600 58.000 0.103 0.000 1.003 398 F CB 1.000 40.057 39.000 0.096 0.000 1.151 398 F HN -0.050 nan 8.300 nan 0.000 0.474 399 D N 2.538 123.055 120.400 0.194 0.000 2.419 399 D HA 0.094 4.735 4.640 0.001 0.000 0.236 399 D C -0.005 176.375 176.300 0.133 0.000 1.165 399 D CA 0.483 54.558 54.000 0.126 0.000 0.882 399 D CB 0.525 41.379 40.800 0.089 0.000 1.201 399 D HN 0.506 nan 8.370 nan 0.000 0.443 400 K N 0.000 120.454 120.400 0.090 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.330 56.287 0.071 0.000 0.838 400 K CB 0.000 32.535 32.500 0.057 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543