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 1x80_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 RXXXXXXXXX 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 0.000 177.161 177.300 -0.232 0.000 1.155 7 P CA 0.000 62.869 63.100 -0.385 0.000 0.800 7 P CB 0.000 31.339 31.700 -0.602 0.000 0.726 8 Q N 0.996 120.554 119.800 -0.404 0.000 2.165 8 Q HA 0.290 4.630 4.340 0.001 0.000 0.245 8 Q C -0.633 175.142 176.000 -0.375 0.000 0.841 8 Q CA 0.107 55.696 55.803 -0.357 0.000 1.078 8 Q CB 0.250 28.795 28.738 -0.322 0.000 1.169 8 Q HN 0.452 nan 8.270 nan 0.000 0.475 9 F N 1.357 121.279 119.950 -0.047 0.000 2.404 9 F HA 0.268 4.796 4.527 0.001 0.000 0.345 9 F C -1.069 174.707 175.800 -0.040 0.000 1.110 9 F CA -2.128 55.851 58.000 -0.035 0.000 1.130 9 F CB 0.671 39.648 39.000 -0.037 0.000 1.129 9 F HN -0.039 nan 8.300 nan 0.000 0.500 10 P HA -0.009 nan 4.420 nan 0.000 0.226 10 P C 1.611 178.942 177.300 0.053 0.000 1.153 10 P CA 0.762 63.900 63.100 0.063 0.000 0.777 10 P CB 0.203 31.930 31.700 0.044 0.000 0.794 11 G N -0.704 108.138 108.800 0.071 0.000 2.464 11 G HA2 0.247 4.208 3.960 0.001 0.000 0.217 11 G HA3 0.247 4.208 3.960 0.001 0.000 0.217 11 G C 0.447 175.351 174.900 0.008 0.000 1.138 11 G CA 0.645 45.760 45.100 0.025 0.000 0.793 11 G HN 0.539 nan 8.290 nan 0.000 0.539 12 A N -0.771 122.063 122.820 0.023 0.000 2.520 12 A HA 0.667 4.987 4.320 0.001 0.000 0.298 12 A C -0.615 176.966 177.584 -0.004 0.000 1.051 12 A CA -0.322 51.712 52.037 -0.005 0.000 0.690 12 A CB 1.451 20.432 19.000 -0.031 0.000 1.281 12 A HN 0.306 nan 8.150 nan 0.000 0.402 13 S N 0.770 116.455 115.700 -0.025 0.000 2.410 13 S HA 0.741 5.212 4.470 0.001 0.000 0.304 13 S C -0.148 174.419 174.600 -0.055 0.000 1.095 13 S CA 0.449 58.627 58.200 -0.038 0.000 1.089 13 S CB 0.070 63.250 63.200 -0.034 0.000 0.968 13 S HN 2.275 nan 8.310 nan 0.000 0.480 14 A N 4.455 127.225 122.820 -0.082 0.000 2.567 14 A HA 0.635 4.956 4.320 0.001 0.000 0.291 14 A C -1.095 176.386 177.584 -0.172 0.000 1.048 14 A CA -0.902 51.072 52.037 -0.104 0.000 0.661 14 A CB 0.789 19.732 19.000 -0.095 0.000 1.288 14 A HN 0.641 nan 8.150 nan 0.000 0.424 15 E N -0.039 120.075 120.200 -0.144 0.000 2.292 15 E HA 0.569 4.920 4.350 0.001 0.000 0.258 15 E C -0.962 175.515 176.600 -0.204 0.000 1.115 15 E CA -0.247 56.057 56.400 -0.160 0.000 0.929 15 E CB 0.492 30.167 29.700 -0.042 0.000 1.161 15 E HN 0.426 nan 8.360 nan 0.000 0.453 16 F N 0.451 120.414 119.950 0.022 0.000 2.380 16 F HA 0.359 4.886 4.527 0.001 0.000 0.325 16 F C 0.717 176.515 175.800 -0.003 0.000 1.136 16 F CA -0.328 57.683 58.000 0.017 0.000 1.171 16 F CB 0.517 39.531 39.000 0.024 0.000 1.230 16 F HN 0.210 nan 8.300 nan 0.000 0.554 17 I N 1.134 121.829 120.570 0.208 0.000 2.689 17 I HA 0.271 4.441 4.170 0.001 0.000 0.299 17 I C -0.475 175.682 176.117 0.068 0.000 1.059 17 I CA -0.633 60.725 61.300 0.096 0.000 1.055 17 I CB 1.838 39.860 38.000 0.037 0.000 1.243 17 I HN 0.699 nan 8.210 nan 0.000 0.425 18 D N 4.406 124.825 120.400 0.032 0.000 2.395 18 D HA 0.150 4.790 4.640 0.001 0.000 0.213 18 D C -0.416 175.878 176.300 -0.010 0.000 1.110 18 D CA -0.034 53.968 54.000 0.003 0.000 0.835 18 D CB 0.156 40.953 40.800 -0.005 0.000 0.965 18 D HN 0.246 nan 8.370 nan 0.000 0.505 19 K N 0.597 120.991 120.400 -0.010 0.000 2.376 19 K HA 0.378 4.699 4.320 0.001 0.000 0.257 19 K C -0.795 175.781 176.600 -0.040 0.000 0.939 19 K CA -0.854 55.422 56.287 -0.018 0.000 0.809 19 K CB 2.854 35.348 32.500 -0.010 0.000 1.121 19 K HN -0.007 nan 8.250 nan 0.000 0.425 20 L N 3.622 124.814 121.223 -0.051 0.000 2.530 20 L HA 0.078 4.419 4.340 0.001 0.000 0.273 20 L C -0.847 175.967 176.870 -0.094 0.000 1.141 20 L CA 0.771 55.549 54.840 -0.102 0.000 0.905 20 L CB 0.035 42.043 42.059 -0.084 0.000 1.202 20 L HN 0.628 nan 8.230 nan 0.000 0.473 21 E N 5.159 125.271 120.200 -0.146 0.000 2.302 21 E HA 0.240 4.591 4.350 0.001 0.000 0.263 21 E C -1.291 175.235 176.600 -0.123 0.000 0.897 21 E CA -0.583 55.774 56.400 -0.072 0.000 0.809 21 E CB 1.405 31.090 29.700 -0.026 0.000 1.270 21 E HN 0.341 nan 8.360 nan 0.000 0.410 22 F N 2.465 122.411 119.950 -0.006 0.000 2.471 22 F HA 0.149 4.677 4.527 0.001 0.000 0.353 22 F C 0.763 176.556 175.800 -0.011 0.000 1.113 22 F CA -0.343 57.651 58.000 -0.010 0.000 1.262 22 F CB 0.529 39.523 39.000 -0.010 0.000 1.146 22 F HN 0.293 nan 8.300 nan 0.000 0.578 23 I N 3.110 123.783 120.570 0.171 0.000 2.371 23 I HA 0.141 4.312 4.170 0.001 0.000 0.290 23 I C -0.014 176.157 176.117 0.090 0.000 1.028 23 I CA -0.271 61.082 61.300 0.088 0.000 1.345 23 I CB 0.943 38.970 38.000 0.044 0.000 1.407 23 I HN 0.612 nan 8.210 nan 0.000 0.501 24 Q N 7.067 126.902 119.800 0.059 0.000 2.245 24 Q HA 0.507 4.848 4.340 0.001 0.000 0.256 24 Q C -2.343 173.670 176.000 0.021 0.000 0.942 24 Q CA -1.517 54.310 55.803 0.039 0.000 0.896 24 Q CB 1.626 30.385 28.738 0.034 0.000 1.272 24 Q HN 0.395 nan 8.270 nan 0.000 0.442 25 P HA 0.140 nan 4.420 nan 0.000 0.276 25 P C -1.249 176.056 177.300 0.008 0.000 1.230 25 P CA -0.383 62.721 63.100 0.007 0.000 0.776 25 P CB 0.558 32.263 31.700 0.007 0.000 0.888 26 N N 2.573 121.276 118.700 0.005 0.000 2.602 26 N HA 0.097 4.837 4.740 0.001 0.000 0.238 26 N C 0.354 175.869 175.510 0.009 0.000 1.084 26 N CA -0.032 53.022 53.050 0.007 0.000 0.952 26 N CB 0.186 38.676 38.487 0.004 0.000 1.244 26 N HN 0.008 nan 8.380 nan 0.000 0.512 27 V N 3.792 123.715 119.914 0.015 0.000 2.672 27 V HA 0.013 4.133 4.120 0.001 0.000 0.242 27 V C 2.174 178.283 176.094 0.026 0.000 1.059 27 V CA 0.421 62.736 62.300 0.024 0.000 1.081 27 V CB -0.274 31.569 31.823 0.034 0.000 0.752 27 V HN 0.610 nan 8.190 nan 0.000 0.472 28 I N -0.061 120.522 120.570 0.022 0.000 2.208 28 I HA -0.129 4.042 4.170 0.001 0.000 0.245 28 I C 1.245 177.374 176.117 0.020 0.000 1.097 28 I CA 1.575 62.887 61.300 0.021 0.000 1.363 28 I CB -0.356 37.655 38.000 0.017 0.000 1.051 28 I HN 0.239 nan 8.210 nan 0.000 0.413 29 S N 0.751 116.461 115.700 0.016 0.000 2.328 29 S HA 0.528 4.999 4.470 0.001 0.000 0.204 29 S C 0.355 174.962 174.600 0.011 0.000 1.475 29 S CA -0.504 57.704 58.200 0.014 0.000 1.148 29 S CB 0.215 63.423 63.200 0.012 0.000 1.077 29 S HN 0.380 nan 8.310 nan 0.000 0.479 30 G N 1.970 110.777 108.800 0.012 0.000 2.535 30 G HA2 0.489 4.450 3.960 0.001 0.000 0.282 30 G HA3 0.489 4.450 3.960 0.001 0.000 0.282 30 G C -0.020 174.881 174.900 0.001 0.000 1.350 30 G CA -0.867 44.236 45.100 0.005 0.000 1.039 30 G HN 0.658 nan 8.290 nan 0.000 0.509 31 I N 2.645 123.210 120.570 -0.008 0.000 2.742 31 I HA 0.045 4.216 4.170 0.001 0.000 0.287 31 I C -1.409 174.708 176.117 0.000 0.000 1.186 31 I CA -0.939 60.355 61.300 -0.010 0.000 1.417 31 I CB 0.670 38.656 38.000 -0.024 0.000 1.377 31 I HN 0.257 nan 8.210 nan 0.000 0.556 32 P HA 0.217 nan 4.420 nan 0.000 0.274 32 P C -0.542 176.778 177.300 0.035 0.000 1.256 32 P CA -0.172 62.942 63.100 0.023 0.000 0.795 32 P CB 0.865 32.584 31.700 0.031 0.000 1.038 33 I N 1.152 121.747 120.570 0.041 0.000 2.312 33 I HA 0.145 4.316 4.170 0.001 0.000 0.290 33 I C 0.179 176.351 176.117 0.091 0.000 1.008 33 I CA -0.997 60.330 61.300 0.046 0.000 1.226 33 I CB 0.387 38.394 38.000 0.011 0.000 1.371 33 I HN 0.302 nan 8.210 nan 0.000 0.468 34 Y N 8.260 128.547 120.300 -0.021 0.000 2.544 34 Y HA 0.244 4.794 4.550 0.001 0.000 0.330 34 Y C 0.015 175.914 175.900 -0.002 0.000 1.136 34 Y CA -0.071 58.023 58.100 -0.010 0.000 1.417 34 Y CB 0.278 38.730 38.460 -0.013 0.000 1.229 34 Y HN 0.513 nan 8.280 nan 0.000 0.532 35 R N 4.780 125.053 120.500 -0.377 0.000 2.686 35 R HA 0.574 4.915 4.340 0.001 0.000 0.283 35 R C -1.145 174.868 176.300 -0.479 0.000 0.978 35 R CA -0.583 55.285 56.100 -0.386 0.000 0.897 35 R CB 1.670 31.882 30.300 -0.146 0.000 1.192 35 R HN 0.685 nan 8.270 nan 0.000 0.457 36 V N 3.667 123.361 119.914 -0.368 0.000 2.806 36 V HA 0.174 4.295 4.120 0.001 0.000 0.239 36 V C 0.687 176.735 176.094 -0.077 0.000 1.113 36 V CA 0.695 62.864 62.300 -0.218 0.000 1.137 36 V CB 0.348 32.084 31.823 -0.145 0.000 0.865 36 V HN 0.759 nan 8.190 nan 0.000 0.482 37 M N 1.020 120.597 119.600 -0.039 0.000 2.465 37 M HA 0.638 5.119 4.480 0.001 0.000 0.316 37 M C -0.923 175.380 176.300 0.006 0.000 1.121 37 M CA -0.816 54.492 55.300 0.014 0.000 0.934 37 M CB 2.130 34.775 32.600 0.074 0.000 1.692 37 M HN 0.239 nan 8.290 nan 0.000 0.444 38 D N 2.339 122.752 120.400 0.023 0.000 2.440 38 D HA 0.244 4.885 4.640 0.001 0.000 0.269 38 D C 0.533 176.856 176.300 0.039 0.000 1.249 38 D CA -0.324 53.688 54.000 0.021 0.000 1.055 38 D CB 0.558 41.367 40.800 0.015 0.000 1.104 38 D HN 0.748 nan 8.370 nan 0.000 0.561 39 R N -1.693 118.829 120.500 0.037 0.000 2.235 39 R HA -0.023 4.318 4.340 0.001 0.000 0.213 39 R C 1.250 177.572 176.300 0.036 0.000 1.059 39 R CA 0.804 56.940 56.100 0.060 0.000 0.997 39 R CB -0.067 30.265 30.300 0.053 0.000 0.884 39 R HN 0.366 nan 8.270 nan 0.000 0.462 40 Q N -0.878 118.907 119.800 -0.025 0.000 2.280 40 Q HA 0.178 4.519 4.340 0.001 0.000 0.202 40 Q C 0.625 176.636 176.000 0.020 0.000 0.903 40 Q CA 0.548 56.274 55.803 -0.127 0.000 0.948 40 Q CB 1.060 29.728 28.738 -0.116 0.000 1.058 40 Q HN 0.437 nan 8.270 nan 0.000 0.493 41 G N -0.076 108.797 108.800 0.122 0.000 2.143 41 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 41 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 41 G C -0.139 174.881 174.900 0.200 0.000 0.991 41 G CA -0.131 45.090 45.100 0.201 0.000 0.689 41 G HN 0.239 nan 8.290 nan 0.000 0.522 42 Q N 0.090 119.956 119.800 0.111 0.000 2.274 42 Q HA 0.401 4.742 4.340 0.001 0.000 0.256 42 Q C 0.731 176.781 176.000 0.084 0.000 0.927 42 Q CA -0.639 55.220 55.803 0.092 0.000 0.939 42 Q CB 1.420 30.181 28.738 0.038 0.000 1.201 42 Q HN 0.296 nan 8.270 nan 0.000 0.426 43 I N 3.846 124.471 120.570 0.091 0.000 2.598 43 I HA -0.066 4.105 4.170 0.001 0.000 0.284 43 I C 1.571 177.698 176.117 0.016 0.000 1.140 43 I CA 0.437 61.759 61.300 0.036 0.000 1.420 43 I CB 0.155 38.157 38.000 0.004 0.000 1.387 43 I HN 0.664 nan 8.210 nan 0.000 0.553 44 I N 4.827 125.398 120.570 0.001 0.000 2.584 44 I HA -0.077 4.094 4.170 0.001 0.000 0.255 44 I C 0.628 176.751 176.117 0.009 0.000 1.145 44 I CA 0.711 62.014 61.300 0.004 0.000 1.462 44 I CB 0.008 38.005 38.000 -0.005 0.000 1.102 44 I HN 0.602 nan 8.210 nan 0.000 0.433 45 N N 0.215 118.919 118.700 0.007 0.000 2.594 45 N HA 0.208 4.948 4.740 0.001 0.000 0.280 45 N C -2.264 173.255 175.510 0.015 0.000 1.156 45 N CA -1.795 51.267 53.050 0.020 0.000 0.831 45 N CB 1.464 39.973 38.487 0.037 0.000 1.379 45 N HN -0.269 nan 8.380 nan 0.000 0.536 46 P HA -0.119 nan 4.420 nan 0.000 0.219 46 P C 1.083 178.405 177.300 0.036 0.000 1.146 46 P CA 1.110 64.224 63.100 0.024 0.000 0.808 46 P CB 0.233 31.964 31.700 0.051 0.000 0.779 47 S N -1.191 114.534 115.700 0.042 0.000 2.547 47 S HA -0.074 4.397 4.470 0.001 0.000 0.235 47 S C 1.490 176.118 174.600 0.047 0.000 0.980 47 S CA 0.801 59.031 58.200 0.050 0.000 0.941 47 S CB -0.695 62.532 63.200 0.044 0.000 0.763 47 S HN 0.084 nan 8.310 nan 0.000 0.532 48 E N 1.088 121.311 120.200 0.038 0.000 2.481 48 E HA 0.178 4.529 4.350 0.001 0.000 0.198 48 E C -0.311 176.276 176.600 -0.023 0.000 1.027 48 E CA -0.069 56.368 56.400 0.061 0.000 0.900 48 E CB -0.121 29.661 29.700 0.137 0.000 0.993 48 E HN 0.546 nan 8.360 nan 0.000 0.482 49 D N 2.433 122.758 120.400 -0.125 0.000 2.417 49 D HA -0.010 4.630 4.640 0.001 0.000 0.250 49 D C -1.355 174.739 176.300 -0.343 0.000 1.166 49 D CA -1.484 52.303 54.000 -0.355 0.000 0.881 49 D CB 1.419 41.870 40.800 -0.582 0.000 1.164 49 D HN -0.063 nan 8.370 nan 0.000 0.467 50 P HA -0.048 nan 4.420 nan 0.000 0.236 50 P C -0.343 176.869 177.300 -0.146 0.000 1.177 50 P CA 0.079 63.073 63.100 -0.177 0.000 0.773 50 P CB 0.054 31.658 31.700 -0.159 0.000 0.878 51 H N -0.288 118.662 119.070 -0.199 0.000 2.385 51 H HA -0.133 4.424 4.556 0.001 0.000 0.319 51 H C 0.136 175.432 175.328 -0.055 0.000 0.985 51 H CA 0.268 56.267 56.048 -0.082 0.000 1.067 51 H CB -2.058 27.700 29.762 -0.007 0.000 1.610 51 H HN 0.300 nan 8.280 nan 0.000 0.361 52 L N 2.982 124.164 121.223 -0.068 0.000 2.397 52 L HA 0.205 4.546 4.340 0.001 0.000 0.271 52 L C -1.142 175.802 176.870 0.123 0.000 1.148 52 L CA -1.663 53.158 54.840 -0.030 0.000 0.825 52 L CB 0.482 42.458 42.059 -0.138 0.000 1.117 52 L HN 0.165 nan 8.230 nan 0.000 0.456 53 P HA 0.038 nan 4.420 nan 0.000 0.274 53 P C 0.016 177.252 177.300 -0.105 0.000 1.237 53 P CA -0.511 62.600 63.100 0.019 0.000 0.793 53 P CB 0.952 32.644 31.700 -0.013 0.000 0.977 54 K N 1.234 121.375 120.400 -0.431 0.000 2.063 54 K HA -0.213 4.108 4.320 0.001 0.000 0.208 54 K C 1.544 177.895 176.600 -0.415 0.000 1.048 54 K CA 1.848 57.576 56.287 -0.932 0.000 0.928 54 K CB -0.069 31.594 32.500 -1.395 0.000 0.713 54 K HN 0.322 nan 8.250 nan 0.000 0.442 55 E N 0.572 120.614 120.200 -0.264 0.000 2.077 55 E HA -0.179 4.171 4.350 0.001 0.000 0.193 55 E C 1.933 178.491 176.600 -0.071 0.000 0.989 55 E CA 1.377 57.687 56.400 -0.150 0.000 0.800 55 E CB -0.004 29.630 29.700 -0.111 0.000 0.746 55 E HN 0.257 nan 8.360 nan 0.000 0.452 56 K N 0.469 120.850 120.400 -0.031 0.000 2.057 56 K HA -0.098 4.222 4.320 0.001 0.000 0.206 56 K C 1.927 178.572 176.600 0.075 0.000 1.050 56 K CA 0.954 57.268 56.287 0.045 0.000 0.935 56 K CB 0.007 32.542 32.500 0.058 0.000 0.715 56 K HN -0.033 nan 8.250 nan 0.000 0.439 57 V N 1.584 121.549 119.914 0.086 0.000 2.407 57 V HA -0.244 3.876 4.120 0.001 0.000 0.248 57 V C 2.201 178.354 176.094 0.098 0.000 1.055 57 V CA 1.562 63.965 62.300 0.171 0.000 1.049 57 V CB -0.387 31.683 31.823 0.411 0.000 0.662 57 V HN 0.323 nan 8.190 nan 0.000 0.455 58 L N -0.332 120.899 121.223 0.013 0.000 2.093 58 L HA -0.170 4.171 4.340 0.001 0.000 0.208 58 L C 2.570 179.392 176.870 -0.079 0.000 1.085 58 L CA 1.676 56.469 54.840 -0.078 0.000 0.755 58 L CB -0.571 41.417 42.059 -0.119 0.000 0.904 58 L HN 0.298 nan 8.230 nan 0.000 0.435 59 K N 0.728 121.113 120.400 -0.027 0.000 2.057 59 K HA -0.181 4.139 4.320 0.001 0.000 0.207 59 K C 2.144 178.798 176.600 0.090 0.000 1.049 59 K CA 1.272 57.561 56.287 0.004 0.000 0.931 59 K CB -0.079 32.450 32.500 0.049 0.000 0.714 59 K HN 0.209 nan 8.250 nan 0.000 0.440 60 L N -0.121 121.186 121.223 0.141 0.000 2.013 60 L HA -0.247 4.094 4.340 0.001 0.000 0.212 60 L C 2.568 179.475 176.870 0.063 0.000 1.073 60 L CA 1.671 56.585 54.840 0.124 0.000 0.753 60 L CB -0.793 41.301 42.059 0.057 0.000 0.890 60 L HN 0.288 nan 8.230 nan 0.000 0.432 61 Y N 1.049 121.278 120.300 -0.118 0.000 2.145 61 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 61 Y C 2.610 178.426 175.900 -0.141 0.000 1.145 61 Y CA 1.509 59.494 58.100 -0.191 0.000 1.148 61 Y CB -0.138 38.080 38.460 -0.404 0.000 0.981 61 Y HN -0.005 nan 8.280 nan 0.000 0.507 62 K N -0.595 119.657 120.400 -0.246 0.000 2.148 62 K HA -0.107 4.213 4.320 0.001 0.000 0.204 62 K C 2.214 178.850 176.600 0.060 0.000 1.050 62 K CA 1.383 57.511 56.287 -0.265 0.000 0.942 62 K CB -0.165 31.980 32.500 -0.591 0.000 0.724 62 K HN 0.235 nan 8.250 nan 0.000 0.446 63 S N 1.300 117.028 115.700 0.048 0.000 2.371 63 S HA -0.070 4.400 4.470 0.001 0.000 0.224 63 S C 1.952 176.596 174.600 0.074 0.000 1.029 63 S CA 1.163 59.433 58.200 0.115 0.000 0.978 63 S CB -0.088 63.220 63.200 0.180 0.000 0.833 63 S HN 0.226 nan 8.310 nan 0.000 0.466 64 M N 1.391 120.998 119.600 0.013 0.000 2.086 64 M HA -0.118 4.362 4.480 0.001 0.000 0.261 64 M C 2.582 178.869 176.300 -0.020 0.000 1.067 64 M CA 1.800 57.096 55.300 -0.006 0.000 1.116 64 M CB -1.079 31.502 32.600 -0.032 0.000 1.348 64 M HN 0.486 nan 8.290 nan 0.000 0.407 65 T N -0.713 113.783 114.554 -0.097 0.000 2.857 65 T HA -0.082 4.269 4.350 0.001 0.000 0.266 65 T C 1.672 176.397 174.700 0.042 0.000 1.048 65 T CA 0.863 62.937 62.100 -0.042 0.000 1.139 65 T CB -0.510 68.311 68.868 -0.078 0.000 0.874 65 T HN 0.248 nan 8.240 nan 0.000 0.455 66 L N 0.667 121.969 121.223 0.132 0.000 2.093 66 L HA 0.242 4.582 4.340 0.001 0.000 0.208 66 L C 2.236 179.105 176.870 -0.002 0.000 1.085 66 L CA 1.255 56.133 54.840 0.063 0.000 0.755 66 L CB -1.145 41.031 42.059 0.196 0.000 0.904 66 L HN 0.274 nan 8.230 nan 0.000 0.435 67 L N 0.218 121.443 121.223 0.004 0.000 2.042 67 L HA -0.239 4.101 4.340 0.001 0.000 0.210 67 L C 2.372 179.231 176.870 -0.018 0.000 1.076 67 L CA 2.002 56.810 54.840 -0.054 0.000 0.749 67 L CB -1.186 40.849 42.059 -0.041 0.000 0.893 67 L HN 0.542 nan 8.230 nan 0.000 0.432 68 N N -1.250 117.473 118.700 0.038 0.000 2.120 68 N HA -0.183 4.557 4.740 0.001 0.000 0.188 68 N C 1.570 177.126 175.510 0.077 0.000 1.024 68 N CA 1.897 55.016 53.050 0.115 0.000 0.852 68 N CB 0.000 38.565 38.487 0.131 0.000 1.003 68 N HN 0.445 nan 8.380 nan 0.000 0.424 69 T N 1.387 115.938 114.554 -0.005 0.000 2.720 69 T HA -0.151 4.199 4.350 0.001 0.000 0.268 69 T C 1.927 176.597 174.700 -0.051 0.000 1.037 69 T CA 1.357 63.426 62.100 -0.051 0.000 1.144 69 T CB -0.155 68.640 68.868 -0.122 0.000 0.864 69 T HN 0.312 nan 8.240 nan 0.000 0.444 70 M N 0.833 120.399 119.600 -0.056 0.000 2.132 70 M HA -0.119 4.362 4.480 0.001 0.000 0.263 70 M C 1.699 177.962 176.300 -0.061 0.000 1.065 70 M CA 1.651 56.910 55.300 -0.068 0.000 1.122 70 M CB -0.132 32.404 32.600 -0.107 0.000 1.365 70 M HN -0.006 nan 8.290 nan 0.000 0.411 71 D N 0.346 120.746 120.400 0.000 0.000 2.123 71 D HA -0.157 4.483 4.640 0.001 0.000 0.196 71 D C 2.054 178.385 176.300 0.052 0.000 0.992 71 D CA 1.267 55.299 54.000 0.053 0.000 0.833 71 D CB -0.213 40.556 40.800 -0.051 0.000 0.954 71 D HN 0.398 nan 8.370 nan 0.000 0.455 72 R N -0.110 120.457 120.500 0.111 0.000 2.073 72 R HA -0.068 4.273 4.340 0.001 0.000 0.234 72 R C 2.537 178.841 176.300 0.006 0.000 1.134 72 R CA 0.781 56.953 56.100 0.121 0.000 0.952 72 R CB -0.299 30.033 30.300 0.054 0.000 0.850 72 R HN 0.260 nan 8.270 nan 0.000 0.433 73 I N 0.643 121.151 120.570 -0.104 0.000 2.233 73 I HA -0.257 3.914 4.170 0.001 0.000 0.243 73 I C 2.209 178.177 176.117 -0.248 0.000 1.093 73 I CA 1.161 62.328 61.300 -0.221 0.000 1.380 73 I CB -0.105 37.719 38.000 -0.294 0.000 1.067 73 I HN 0.113 nan 8.210 nan 0.000 0.413 74 L N -0.795 120.240 121.223 -0.314 0.000 2.141 74 L HA -0.232 4.109 4.340 0.001 0.000 0.209 74 L C 2.620 179.124 176.870 -0.610 0.000 1.094 74 L CA 1.203 55.736 54.840 -0.511 0.000 0.763 74 L CB -0.720 40.798 42.059 -0.901 0.000 0.908 74 L HN 0.283 nan 8.230 nan 0.000 0.437 75 Y N 1.501 121.447 120.300 -0.589 0.000 2.145 75 Y HA -0.322 4.229 4.550 0.001 0.000 0.286 75 Y C 2.606 178.426 175.900 -0.133 0.000 1.145 75 Y CA 2.107 60.058 58.100 -0.247 0.000 1.148 75 Y CB -0.080 38.367 38.460 -0.021 0.000 0.981 75 Y HN 0.199 nan 8.280 nan 0.000 0.507 76 E N -0.325 119.783 120.200 -0.153 0.000 2.110 76 E HA -0.182 4.168 4.350 0.001 0.000 0.193 76 E C 2.440 178.925 176.600 -0.191 0.000 0.988 76 E CA 1.548 57.836 56.400 -0.187 0.000 0.804 76 E CB -0.678 28.970 29.700 -0.085 0.000 0.745 76 E HN 0.350 nan 8.360 nan 0.000 0.458 77 S N -0.610 115.003 115.700 -0.145 0.000 2.370 77 S HA -0.228 4.243 4.470 0.001 0.000 0.226 77 S C 1.925 176.471 174.600 -0.090 0.000 1.033 77 S CA 1.517 59.700 58.200 -0.028 0.000 1.011 77 S CB -0.365 62.907 63.200 0.120 0.000 0.852 77 S HN 0.386 nan 8.310 nan 0.000 0.457 78 Q N 0.846 120.533 119.800 -0.188 0.000 2.050 78 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 78 Q C 2.233 178.115 176.000 -0.198 0.000 0.980 78 Q CA 1.259 56.956 55.803 -0.176 0.000 0.840 78 Q CB -0.309 28.323 28.738 -0.178 0.000 0.898 78 Q HN 0.485 nan 8.270 nan 0.000 0.424 79 R N 0.275 120.584 120.500 -0.317 0.000 2.159 79 R HA -0.130 4.211 4.340 0.001 0.000 0.237 79 R C 1.940 178.163 176.300 -0.128 0.000 1.131 79 R CA 1.102 57.053 56.100 -0.248 0.000 0.982 79 R CB -0.212 29.908 30.300 -0.300 0.000 0.868 79 R HN 0.498 nan 8.270 nan 0.000 0.453 80 Q N -0.644 119.096 119.800 -0.100 0.000 2.403 80 Q HA 0.110 4.451 4.340 0.001 0.000 0.203 80 Q C 0.724 176.709 176.000 -0.025 0.000 0.932 80 Q CA 0.426 56.201 55.803 -0.046 0.000 0.945 80 Q CB 0.675 29.401 28.738 -0.019 0.000 1.045 80 Q HN 0.536 nan 8.270 nan 0.000 0.511 81 G N 1.700 110.478 108.800 -0.037 0.000 2.148 81 G HA2 -0.352 3.609 3.960 0.001 0.000 0.254 81 G HA3 -0.352 3.609 3.960 0.001 0.000 0.254 81 G C 0.731 175.629 174.900 -0.003 0.000 0.981 81 G CA 0.565 45.654 45.100 -0.018 0.000 0.670 81 G HN 0.372 nan 8.290 nan 0.000 0.528 82 R N -0.106 120.401 120.500 0.011 0.000 2.235 82 R HA 0.344 4.685 4.340 0.001 0.000 0.213 82 R C 1.506 177.781 176.300 -0.043 0.000 1.059 82 R CA 1.395 57.522 56.100 0.046 0.000 0.997 82 R CB -0.055 30.335 30.300 0.150 0.000 0.884 82 R HN 0.799 nan 8.270 nan 0.000 0.462 83 I N -4.197 116.310 120.570 -0.104 0.000 2.994 83 I HA 0.331 4.502 4.170 0.001 0.000 0.306 83 I C 0.544 176.626 176.117 -0.058 0.000 1.195 83 I CA -0.979 60.211 61.300 -0.183 0.000 1.001 83 I CB 2.412 40.221 38.000 -0.319 0.000 1.244 83 I HN -0.173 nan 8.210 nan 0.000 0.437 84 S N 1.933 117.628 115.700 -0.009 0.000 2.524 84 S HA 0.320 4.791 4.470 0.001 0.000 0.216 84 S C -0.095 174.610 174.600 0.174 0.000 0.987 84 S CA 0.080 58.313 58.200 0.056 0.000 0.909 84 S CB -0.164 63.061 63.200 0.041 0.000 0.781 84 S HN 0.673 nan 8.310 nan 0.000 0.521 85 F N 0.062 119.998 119.950 -0.025 0.000 2.672 85 F HA 0.626 5.154 4.527 0.001 0.000 0.311 85 F C -2.012 173.837 175.800 0.083 0.000 1.113 85 F CA -1.265 56.733 58.000 -0.003 0.000 0.996 85 F CB 1.166 40.144 39.000 -0.036 0.000 1.286 85 F HN 0.056 nan 8.300 nan 0.000 0.441 86 Y N 5.821 125.686 120.300 -0.726 0.000 2.558 86 Y HA 0.730 5.281 4.550 0.001 0.000 0.333 86 Y C -2.004 173.452 175.900 -0.740 0.000 1.125 86 Y CA -1.256 56.534 58.100 -0.518 0.000 1.039 86 Y CB 1.772 40.113 38.460 -0.198 0.000 1.331 86 Y HN 0.520 nan 8.280 nan 0.000 0.456 87 M N 4.893 123.785 119.600 -1.180 0.000 2.197 87 M HA 0.315 4.796 4.480 0.001 0.000 0.301 87 M C -0.225 175.552 176.300 -0.872 0.000 0.987 87 M CA -0.614 54.184 55.300 -0.836 0.000 0.921 87 M CB 1.375 33.544 32.600 -0.718 0.000 1.569 87 M HN 0.820 nan 8.290 nan 0.000 0.431 88 T N -0.658 113.574 114.554 -0.536 0.000 2.810 88 T HA 0.453 4.804 4.350 0.001 0.000 0.277 88 T C 0.685 175.118 174.700 -0.444 0.000 0.973 88 T CA -0.560 61.217 62.100 -0.539 0.000 0.949 88 T CB 1.137 69.498 68.868 -0.845 0.000 1.075 88 T HN 0.596 nan 8.240 nan 0.000 0.537 89 N N -0.626 117.801 118.700 -0.456 0.000 2.200 89 N HA 0.102 4.843 4.740 0.001 0.000 0.224 89 N C -0.869 174.604 175.510 -0.063 0.000 1.179 89 N CA -0.102 52.815 53.050 -0.223 0.000 0.877 89 N CB 0.180 38.565 38.487 -0.171 0.000 1.072 89 N HN 0.529 nan 8.380 nan 0.000 0.519 90 Y N 1.190 121.505 120.300 0.026 0.000 2.721 90 Y HA 0.146 4.697 4.550 0.001 0.000 0.329 90 Y C 1.881 177.829 175.900 0.080 0.000 1.211 90 Y CA 0.570 58.719 58.100 0.082 0.000 1.512 90 Y CB -0.197 38.292 38.460 0.049 0.000 1.249 90 Y HN 0.286 nan 8.280 nan 0.000 0.549 91 G N 2.252 111.185 108.800 0.222 0.000 2.234 91 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 91 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 91 G C 0.862 175.772 174.900 0.017 0.000 0.987 91 G CA 0.382 45.496 45.100 0.023 0.000 0.625 91 G HN 0.539 nan 8.290 nan 0.000 0.532 92 E N 0.078 120.329 120.200 0.085 0.000 2.501 92 E HA 0.222 4.573 4.350 0.001 0.000 0.201 92 E C 1.756 178.461 176.600 0.175 0.000 1.016 92 E CA 0.465 56.958 56.400 0.156 0.000 0.920 92 E CB 0.312 30.144 29.700 0.221 0.000 1.023 92 E HN 0.647 nan 8.360 nan 0.000 0.474 93 E N 0.479 120.728 120.200 0.082 0.000 2.072 93 E HA -0.074 4.276 4.350 0.001 0.000 0.190 93 E C 2.065 178.691 176.600 0.045 0.000 0.982 93 E CA 1.261 57.707 56.400 0.077 0.000 0.803 93 E CB -0.346 29.403 29.700 0.081 0.000 0.755 93 E HN 0.279 nan 8.360 nan 0.000 0.453 94 G N 0.567 109.363 108.800 -0.005 0.000 2.408 94 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 94 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 94 G C 1.728 176.608 174.900 -0.033 0.000 1.150 94 G CA 1.514 46.596 45.100 -0.031 0.000 0.776 94 G HN 0.406 nan 8.290 nan 0.000 0.542 95 T N -1.295 113.227 114.554 -0.054 0.000 2.867 95 T HA -0.088 4.263 4.350 0.001 0.000 0.268 95 T C 2.036 176.501 174.700 -0.391 0.000 1.057 95 T CA 1.674 63.687 62.100 -0.144 0.000 1.136 95 T CB -0.379 68.393 68.868 -0.161 0.000 0.874 95 T HN 0.465 nan 8.240 nan 0.000 0.466 96 H N 0.008 119.004 119.070 -0.124 0.000 2.399 96 H HA 0.317 4.874 4.556 0.001 0.000 0.300 96 H C 2.410 177.662 175.328 -0.128 0.000 1.048 96 H CA 0.785 56.712 56.048 -0.201 0.000 1.370 96 H CB -0.072 29.553 29.762 -0.227 0.000 1.428 96 H HN 0.122 nan 8.280 nan 0.000 0.534 97 V N 0.146 120.069 119.914 0.014 0.000 2.323 97 V HA -0.138 3.982 4.120 0.001 0.000 0.244 97 V C 2.587 178.594 176.094 -0.145 0.000 1.041 97 V CA 1.913 64.190 62.300 -0.038 0.000 1.025 97 V CB -0.954 30.888 31.823 0.032 0.000 0.656 97 V HN 0.638 nan 8.190 nan 0.000 0.451 98 G N 0.341 109.102 108.800 -0.065 0.000 2.422 98 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 98 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 98 G C 1.876 176.804 174.900 0.046 0.000 1.146 98 G CA 1.432 46.543 45.100 0.018 0.000 0.769 98 G HN 0.634 nan 8.290 nan 0.000 0.547 99 S N 1.222 116.899 115.700 -0.039 0.000 2.371 99 S HA 0.210 4.681 4.470 0.001 0.000 0.224 99 S C 2.652 177.220 174.600 -0.054 0.000 1.029 99 S CA 1.350 59.519 58.200 -0.053 0.000 0.978 99 S CB -0.567 62.506 63.200 -0.213 0.000 0.833 99 S HN 0.575 nan 8.310 nan 0.000 0.466 100 A N 2.311 125.090 122.820 -0.068 0.000 1.948 100 A HA 0.160 4.481 4.320 0.001 0.000 0.220 100 A C 2.500 179.959 177.584 -0.208 0.000 1.177 100 A CA 1.947 53.949 52.037 -0.058 0.000 0.636 100 A CB -1.491 17.506 19.000 -0.005 0.000 0.815 100 A HN 0.936 nan 8.150 nan 0.000 0.449 101 A N -0.639 121.883 122.820 -0.496 0.000 2.067 101 A HA 0.258 4.578 4.320 0.001 0.000 0.219 101 A C 2.199 179.858 177.584 0.124 0.000 1.158 101 A CA 1.674 53.481 52.037 -0.385 0.000 0.661 101 A CB -0.619 18.180 19.000 -0.335 0.000 0.801 101 A HN 1.095 nan 8.150 nan 0.000 0.452 102 A N -1.034 121.795 122.820 0.015 0.000 2.251 102 A HA 0.501 4.822 4.320 0.001 0.000 0.209 102 A C 0.755 178.286 177.584 -0.088 0.000 1.187 102 A CA -0.105 51.818 52.037 -0.190 0.000 0.823 102 A CB -0.218 18.469 19.000 -0.521 0.000 0.846 102 A HN 0.412 nan 8.150 nan 0.000 0.486 103 L N -0.285 120.935 121.223 -0.005 0.000 2.375 103 L HA 0.299 4.640 4.340 0.001 0.000 0.268 103 L C 0.188 177.092 176.870 0.057 0.000 1.058 103 L CA -0.924 53.924 54.840 0.015 0.000 0.803 103 L CB 0.817 42.902 42.059 0.044 0.000 1.212 103 L HN 0.204 nan 8.230 nan 0.000 0.451 104 D N 0.686 121.104 120.400 0.031 0.000 2.362 104 D HA -0.034 4.607 4.640 0.001 0.000 0.242 104 D C 0.564 176.900 176.300 0.059 0.000 1.132 104 D CA -0.126 53.898 54.000 0.040 0.000 0.907 104 D CB 1.003 41.804 40.800 0.002 0.000 1.195 104 D HN 0.474 nan 8.370 nan 0.000 0.429 105 N N 0.762 119.507 118.700 0.074 0.000 2.289 105 N HA -0.129 4.612 4.740 0.001 0.000 0.184 105 N C 1.374 176.917 175.510 0.055 0.000 1.016 105 N CA 1.299 54.410 53.050 0.101 0.000 0.872 105 N CB 0.023 38.569 38.487 0.099 0.000 0.973 105 N HN 0.547 nan 8.380 nan 0.000 0.433 106 T N -2.216 112.286 114.554 -0.087 0.000 3.086 106 T HA 0.099 4.450 4.350 0.001 0.000 0.250 106 T C 0.225 174.700 174.700 -0.375 0.000 1.074 106 T CA -0.415 61.429 62.100 -0.427 0.000 0.988 106 T CB 0.158 68.804 68.868 -0.369 0.000 0.988 106 T HN -0.140 nan 8.240 nan 0.000 0.530 107 D N 2.106 122.430 120.400 -0.126 0.000 2.458 107 D HA 0.183 4.824 4.640 0.001 0.000 0.243 107 D C -0.135 176.163 176.300 -0.004 0.000 1.146 107 D CA -0.267 53.700 54.000 -0.056 0.000 0.877 107 D CB 0.748 41.544 40.800 -0.006 0.000 1.176 107 D HN 0.178 nan 8.370 nan 0.000 0.461 108 L N 3.397 124.633 121.223 0.022 0.000 2.360 108 L HA 0.161 4.501 4.340 0.001 0.000 0.276 108 L C -0.694 176.231 176.870 0.091 0.000 1.121 108 L CA -0.124 54.760 54.840 0.073 0.000 0.845 108 L CB 1.114 43.237 42.059 0.106 0.000 1.143 108 L HN 0.094 nan 8.230 nan 0.000 0.452 109 V N 6.137 126.054 119.914 0.004 0.000 2.417 109 V HA 0.444 4.564 4.120 0.001 0.000 0.291 109 V C -0.406 175.518 176.094 -0.283 0.000 1.024 109 V CA -0.432 61.869 62.300 0.003 0.000 0.861 109 V CB 1.270 33.134 31.823 0.068 0.000 0.985 109 V HN 0.489 nan 8.190 nan 0.000 0.436 110 F N 2.458 122.348 119.950 -0.100 0.000 2.508 110 F HA 0.908 5.436 4.527 0.001 0.000 0.325 110 F C 0.767 176.562 175.800 -0.009 0.000 1.090 110 F CA -0.037 57.887 58.000 -0.126 0.000 0.945 110 F CB 2.359 41.342 39.000 -0.029 0.000 1.156 110 F HN 0.680 nan 8.300 nan 0.000 0.463 111 G N 1.303 110.153 108.800 0.084 0.000 2.664 111 G HA2 0.484 4.444 3.960 0.001 0.000 0.303 111 G HA3 0.484 4.444 3.960 0.001 0.000 0.303 111 G C -1.287 173.658 174.900 0.075 0.000 1.243 111 G CA -0.255 44.949 45.100 0.173 0.000 0.826 111 G HN 0.570 nan 8.290 nan 0.000 0.498 112 Q N -2.922 116.909 119.800 0.052 0.000 1.683 112 Q HA 0.333 4.674 4.340 0.001 0.000 0.160 112 Q C 0.641 176.610 176.000 -0.052 0.000 0.438 112 Q CA -0.186 55.549 55.803 -0.114 0.000 0.652 112 Q CB 0.140 28.725 28.738 -0.254 0.000 1.121 112 Q HN 0.375 nan 8.270 nan 0.000 0.179 113 Y N 0.181 120.473 120.300 -0.013 0.000 2.478 113 Y HA 0.320 4.870 4.550 0.001 0.000 0.261 113 Y C 0.748 176.573 175.900 -0.125 0.000 1.127 113 Y CA 0.363 58.415 58.100 -0.080 0.000 1.288 113 Y CB 0.891 39.317 38.460 -0.056 0.000 1.084 113 Y HN 0.157 nan 8.280 nan 0.000 0.530 114 R N 0.027 120.528 120.500 0.000 0.000 2.652 114 R HA 0.210 4.551 4.340 0.001 0.000 0.372 114 R C -0.020 175.870 176.300 -0.683 0.000 1.104 114 R CA 0.112 56.089 56.100 -0.205 0.000 1.072 114 R CB 0.236 30.500 30.300 -0.060 0.000 1.367 114 R HN 0.195 nan 8.270 nan 0.000 0.577 115 E N 0.336 120.278 120.200 -0.430 0.000 2.501 115 E HA 0.250 4.601 4.350 0.001 0.000 0.201 115 E C 1.326 177.820 176.600 -0.176 0.000 1.016 115 E CA 0.130 56.234 56.400 -0.494 0.000 0.920 115 E CB 0.725 30.361 29.700 -0.107 0.000 1.023 115 E HN 0.220 nan 8.360 nan 0.000 0.474 116 A N 0.540 123.286 122.820 -0.123 0.000 2.024 116 A HA -0.091 4.229 4.320 0.001 0.000 0.220 116 A C 2.271 179.800 177.584 -0.092 0.000 1.164 116 A CA 1.609 53.610 52.037 -0.060 0.000 0.643 116 A CB -0.952 18.003 19.000 -0.075 0.000 0.806 116 A HN 0.361 nan 8.150 nan 0.000 0.451 117 G N -0.482 108.237 108.800 -0.135 0.000 2.450 117 G HA2 -0.148 3.812 3.960 0.001 0.000 0.220 117 G HA3 -0.148 3.812 3.960 0.001 0.000 0.220 117 G C 1.454 176.398 174.900 0.074 0.000 1.130 117 G CA 1.294 46.388 45.100 -0.011 0.000 0.760 117 G HN 0.345 nan 8.290 nan 0.000 0.557 118 V N 0.639 120.579 119.914 0.044 0.000 2.323 118 V HA -0.068 4.053 4.120 0.001 0.000 0.244 118 V C 2.873 179.032 176.094 0.110 0.000 1.041 118 V CA 1.276 63.654 62.300 0.131 0.000 1.025 118 V CB -0.415 31.532 31.823 0.208 0.000 0.656 118 V HN 0.336 nan 8.190 nan 0.000 0.451 119 L N -1.134 120.034 121.223 -0.091 0.000 2.046 119 L HA -0.240 4.100 4.340 0.001 0.000 0.208 119 L C 2.525 179.454 176.870 0.098 0.000 1.077 119 L CA 1.853 56.570 54.840 -0.204 0.000 0.747 119 L CB -0.457 41.247 42.059 -0.592 0.000 0.896 119 L HN 0.362 nan 8.230 nan 0.000 0.432 120 M N -1.020 118.727 119.600 0.246 0.000 2.086 120 M HA -0.283 4.198 4.480 0.001 0.000 0.261 120 M C 2.187 178.599 176.300 0.186 0.000 1.067 120 M CA 1.864 57.325 55.300 0.269 0.000 1.116 120 M CB -0.632 32.075 32.600 0.178 0.000 1.348 120 M HN 0.179 nan 8.290 nan 0.000 0.407 121 Y N 0.416 120.769 120.300 0.087 0.000 2.181 121 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 121 Y C 1.700 177.647 175.900 0.079 0.000 1.146 121 Y CA 1.822 59.969 58.100 0.079 0.000 1.164 121 Y CB -0.154 38.354 38.460 0.080 0.000 0.982 121 Y HN 0.188 nan 8.280 nan 0.000 0.515 122 R N 0.875 121.440 120.500 0.109 0.000 2.328 122 R HA -0.043 4.298 4.340 0.001 0.000 0.206 122 R C -0.438 175.865 176.300 0.005 0.000 0.990 122 R CA 0.871 56.995 56.100 0.040 0.000 1.085 122 R CB -0.277 30.091 30.300 0.114 0.000 0.998 122 R HN 0.351 nan 8.270 nan 0.000 0.484 123 D N -1.047 119.354 120.400 0.002 0.000 2.947 123 D HA -0.238 4.402 4.640 0.001 0.000 0.224 123 D C -0.820 175.501 176.300 0.035 0.000 1.132 123 D CA 0.851 54.857 54.000 0.010 0.000 0.801 123 D CB -1.497 39.285 40.800 -0.031 0.000 1.097 123 D HN 0.272 nan 8.370 nan 0.000 0.431 124 Y N 1.093 121.304 120.300 -0.147 0.000 2.526 124 Y HA 0.300 4.851 4.550 0.001 0.000 0.330 124 Y C -1.848 173.884 175.900 -0.280 0.000 1.156 124 Y CA -1.654 56.252 58.100 -0.323 0.000 1.419 124 Y CB 0.545 38.599 38.460 -0.678 0.000 1.250 124 Y HN -0.125 nan 8.280 nan 0.000 0.540 125 P HA 0.023 nan 4.420 nan 0.000 0.268 125 P C 0.741 177.855 177.300 -0.310 0.000 1.204 125 P CA 0.265 63.161 63.100 -0.339 0.000 0.768 125 P CB 0.719 32.212 31.700 -0.344 0.000 0.842 126 L N 2.314 123.532 121.223 -0.009 0.000 2.081 126 L HA -0.247 4.093 4.340 0.001 0.000 0.212 126 L C 2.333 179.241 176.870 0.063 0.000 1.080 126 L CA 1.929 56.867 54.840 0.164 0.000 0.754 126 L CB -0.745 41.389 42.059 0.125 0.000 0.893 126 L HN 0.528 nan 8.230 nan 0.000 0.433 127 E N 0.533 120.700 120.200 -0.055 0.000 2.204 127 E HA -0.209 4.141 4.350 0.001 0.000 0.195 127 E C 2.129 178.668 176.600 -0.102 0.000 0.990 127 E CA 1.082 57.446 56.400 -0.061 0.000 0.821 127 E CB -0.177 29.474 29.700 -0.082 0.000 0.750 127 E HN 0.538 nan 8.360 nan 0.000 0.477 128 L N -0.523 120.522 121.223 -0.296 0.000 2.209 128 L HA 0.026 4.367 4.340 0.001 0.000 0.207 128 L C 2.013 178.800 176.870 -0.139 0.000 1.094 128 L CA 0.317 54.937 54.840 -0.368 0.000 0.790 128 L CB -0.273 41.252 42.059 -0.890 0.000 0.932 128 L HN 0.120 nan 8.230 nan 0.000 0.447 129 F N 0.215 120.096 119.950 -0.116 0.000 2.134 129 F HA -0.189 4.339 4.527 0.001 0.000 0.299 129 F C 2.490 178.430 175.800 0.232 0.000 1.097 129 F CA 1.486 59.490 58.000 0.007 0.000 1.264 129 F CB -0.409 38.533 39.000 -0.096 0.000 1.001 129 F HN -0.000 nan 8.300 nan 0.000 0.479 130 M N -1.118 118.691 119.600 0.348 0.000 2.447 130 M HA 0.016 4.496 4.480 0.001 0.000 0.264 130 M C 2.322 178.811 176.300 0.315 0.000 1.095 130 M CA 0.939 56.446 55.300 0.346 0.000 1.125 130 M CB -0.412 32.348 32.600 0.266 0.000 1.389 130 M HN 0.129 nan 8.290 nan 0.000 0.459 131 A N 0.101 123.036 122.820 0.191 0.000 1.902 131 A HA -0.183 4.138 4.320 0.001 0.000 0.217 131 A C 2.178 179.883 177.584 0.201 0.000 1.181 131 A CA 1.389 53.516 52.037 0.150 0.000 0.623 131 A CB -0.585 18.454 19.000 0.066 0.000 0.818 131 A HN 0.415 nan 8.150 nan 0.000 0.443 132 Q N -0.156 119.803 119.800 0.266 0.000 2.046 132 Q HA -0.166 4.174 4.340 0.001 0.000 0.200 132 Q C 2.261 178.398 176.000 0.228 0.000 0.975 132 Q CA 2.024 57.995 55.803 0.280 0.000 0.836 132 Q CB -0.650 28.350 28.738 0.435 0.000 0.896 132 Q HN 0.669 nan 8.270 nan 0.000 0.428 133 C N -0.179 119.288 119.300 0.279 0.000 2.425 133 C HA -0.138 4.322 4.460 0.001 0.000 0.277 133 C C 2.275 177.194 174.990 -0.119 0.000 1.280 133 C CA 0.484 59.567 59.018 0.109 0.000 1.744 133 C CB -1.275 26.547 27.740 0.137 0.000 1.989 133 C HN 0.497 nan 8.230 nan 0.000 0.491 134 Y N 0.317 120.653 120.300 0.060 0.000 2.466 134 Y HA 0.255 4.805 4.550 0.001 0.000 0.272 134 Y C 1.917 177.805 175.900 -0.021 0.000 1.169 134 Y CA 0.609 58.700 58.100 -0.014 0.000 1.285 134 Y CB -0.495 37.917 38.460 -0.079 0.000 1.078 134 Y HN 0.361 nan 8.280 nan 0.000 0.523 135 G N 2.253 111.123 108.800 0.116 0.000 2.393 135 G HA2 -0.364 3.597 3.960 0.001 0.000 0.299 135 G HA3 -0.364 3.597 3.960 0.001 0.000 0.299 135 G C -0.175 174.753 174.900 0.045 0.000 0.990 135 G CA 0.515 45.660 45.100 0.075 0.000 1.118 135 G HN 0.541 nan 8.290 nan 0.000 0.513 136 N N -0.820 117.913 118.700 0.055 0.000 2.491 136 N HA 0.560 5.300 4.740 0.001 0.000 0.279 136 N C 1.840 177.349 175.510 -0.002 0.000 1.236 136 N CA -0.786 52.261 53.050 -0.006 0.000 0.982 136 N CB 0.326 38.796 38.487 -0.029 0.000 1.194 136 N HN 0.516 nan 8.380 nan 0.000 0.582 137 I N -3.356 117.202 120.570 -0.021 0.000 2.530 137 I HA -0.126 4.045 4.170 0.001 0.000 0.257 137 I C 0.862 176.982 176.117 0.005 0.000 1.179 137 I CA 1.164 62.464 61.300 -0.000 0.000 1.440 137 I CB -0.465 37.532 38.000 -0.005 0.000 1.087 137 I HN 0.294 nan 8.210 nan 0.000 0.440 138 S N 0.004 115.702 115.700 -0.004 0.000 2.603 138 S HA -0.015 4.456 4.470 0.001 0.000 0.220 138 S C 0.492 175.099 174.600 0.013 0.000 0.967 138 S CA 0.092 58.288 58.200 -0.006 0.000 0.920 138 S CB -0.683 62.501 63.200 -0.028 0.000 0.773 138 S HN 0.519 nan 8.310 nan 0.000 0.529 139 D N 1.288 121.711 120.400 0.038 0.000 2.317 139 D HA 0.162 4.803 4.640 0.001 0.000 0.252 139 D C 0.883 177.221 176.300 0.063 0.000 1.174 139 D CA -0.135 53.906 54.000 0.069 0.000 0.866 139 D CB 0.486 41.340 40.800 0.089 0.000 1.127 139 D HN 0.069 nan 8.370 nan 0.000 0.467 140 L N 3.086 124.350 121.223 0.069 0.000 2.465 140 L HA 0.094 4.434 4.340 0.001 0.000 0.224 140 L C 2.087 179.000 176.870 0.071 0.000 1.145 140 L CA 0.620 55.497 54.840 0.062 0.000 0.834 140 L CB -0.019 42.076 42.059 0.060 0.000 0.944 140 L HN 0.547 nan 8.230 nan 0.000 0.451 141 G N -0.689 108.164 108.800 0.089 0.000 2.920 141 G HA2 -0.071 3.890 3.960 0.001 0.000 0.208 141 G HA3 -0.071 3.890 3.960 0.001 0.000 0.208 141 G C 0.915 175.855 174.900 0.066 0.000 1.159 141 G CA -0.214 44.937 45.100 0.084 0.000 0.784 141 G HN 0.347 nan 8.290 nan 0.000 0.535 142 K N -1.490 118.948 120.400 0.064 0.000 3.130 142 K HA -0.213 4.108 4.320 0.001 0.000 0.282 142 K C 1.361 177.998 176.600 0.062 0.000 1.145 142 K CA 0.433 56.756 56.287 0.060 0.000 0.831 142 K CB -1.606 30.927 32.500 0.054 0.000 1.226 142 K HN 1.034 nan 8.250 nan 0.000 0.478 143 G N -0.144 108.694 108.800 0.063 0.000 2.153 143 G HA2 -0.383 3.578 3.960 0.001 0.000 0.252 143 G HA3 -0.383 3.578 3.960 0.001 0.000 0.252 143 G C 0.691 175.613 174.900 0.037 0.000 0.994 143 G CA 0.817 45.952 45.100 0.058 0.000 0.698 143 G HN 0.473 nan 8.290 nan 0.000 0.521 144 R N -0.637 119.876 120.500 0.022 0.000 2.161 144 R HA 0.151 4.492 4.340 0.001 0.000 0.213 144 R C 1.353 177.624 176.300 -0.047 0.000 1.055 144 R CA 0.777 56.871 56.100 -0.009 0.000 0.996 144 R CB 0.096 30.390 30.300 -0.010 0.000 0.901 144 R HN 0.508 nan 8.270 nan 0.000 0.456 145 Q N 0.854 120.620 119.800 -0.057 0.000 2.226 145 Q HA 0.257 4.597 4.340 0.001 0.000 0.256 145 Q C -0.225 175.645 176.000 -0.216 0.000 0.962 145 Q CA -0.592 55.115 55.803 -0.161 0.000 0.887 145 Q CB 2.160 30.829 28.738 -0.115 0.000 1.282 145 Q HN 0.106 nan 8.270 nan 0.000 0.449 146 M N 0.276 119.628 119.600 -0.412 0.000 2.207 146 M HA 0.319 4.799 4.480 0.001 0.000 0.311 146 M C -2.317 173.893 176.300 -0.150 0.000 1.127 146 M CA -1.093 54.019 55.300 -0.313 0.000 1.181 146 M CB -0.176 32.168 32.600 -0.426 0.000 1.409 146 M HN 0.151 nan 8.290 nan 0.000 0.461 147 P HA -0.022 nan 4.420 nan 0.000 0.270 147 P C 0.191 177.643 177.300 0.252 0.000 1.221 147 P CA 0.591 63.789 63.100 0.163 0.000 0.788 147 P CB 0.282 32.108 31.700 0.209 0.000 0.904 148 V N -1.961 117.910 119.914 -0.072 0.000 2.956 148 V HA -0.272 3.849 4.120 0.001 0.000 0.165 148 V C -0.194 175.587 176.094 -0.522 0.000 0.450 148 V CA 1.412 63.357 62.300 -0.592 0.000 1.165 148 V CB -3.079 28.520 31.823 -0.374 0.000 1.346 148 V HN 0.735 nan 8.190 nan 0.000 1.106 149 H N 0.391 119.250 119.070 -0.352 0.000 2.508 149 H HA 0.413 4.970 4.556 0.001 0.000 0.224 149 H C 0.061 175.375 175.328 -0.023 0.000 1.723 149 H CA -0.185 55.806 56.048 -0.094 0.000 1.251 149 H CB 0.077 29.845 29.762 0.011 0.000 1.627 149 H HN 0.648 nan 8.280 nan 0.000 0.543 150 Y N 0.584 121.031 120.300 0.245 0.000 2.314 150 Y HA 0.388 4.939 4.550 0.001 0.000 0.334 150 Y C 1.237 177.249 175.900 0.186 0.000 1.266 150 Y CA -0.461 57.727 58.100 0.148 0.000 1.391 150 Y CB 1.119 39.566 38.460 -0.022 0.000 1.306 150 Y HN 0.453 nan 8.280 nan 0.000 0.558 151 G N -0.553 108.397 108.800 0.250 0.000 2.742 151 G HA2 0.478 4.439 3.960 0.001 0.000 0.296 151 G HA3 0.478 4.439 3.960 0.001 0.000 0.296 151 G C -2.193 172.734 174.900 0.045 0.000 1.436 151 G CA -0.691 44.544 45.100 0.226 0.000 0.928 151 G HN 0.835 nan 8.290 nan 0.000 0.520 152 C N 3.261 122.589 119.300 0.048 0.000 2.727 152 C HA 0.572 5.033 4.460 0.001 0.000 0.369 152 C C 1.263 176.241 174.990 -0.021 0.000 1.067 152 C CA -0.745 58.258 59.018 -0.026 0.000 1.273 152 C CB 0.874 28.502 27.740 -0.187 0.000 1.778 152 C HN 1.047 nan 8.230 nan 0.000 0.467 153 K N 2.906 123.283 120.400 -0.038 0.000 2.103 153 K HA -0.081 4.239 4.320 0.001 0.000 0.204 153 K C 1.651 178.108 176.600 -0.238 0.000 1.052 153 K CA 1.786 58.011 56.287 -0.103 0.000 0.945 153 K CB -0.020 32.445 32.500 -0.058 0.000 0.722 153 K HN 0.870 nan 8.250 nan 0.000 0.443 154 E N 0.471 120.573 120.200 -0.162 0.000 2.110 154 E HA -0.138 4.212 4.350 0.001 0.000 0.193 154 E C 1.401 177.854 176.600 -0.244 0.000 0.988 154 E CA 1.011 57.300 56.400 -0.186 0.000 0.804 154 E CB 0.212 29.876 29.700 -0.059 0.000 0.745 154 E HN 0.287 nan 8.360 nan 0.000 0.458 155 R N -0.356 120.066 120.500 -0.129 0.000 2.356 155 R HA 0.078 4.419 4.340 0.001 0.000 0.234 155 R C -0.382 175.982 176.300 0.106 0.000 0.929 155 R CA -0.011 56.093 56.100 0.008 0.000 1.084 155 R CB 0.168 30.480 30.300 0.021 0.000 1.105 155 R HN 0.232 nan 8.270 nan 0.000 0.515 156 H N -0.838 118.270 119.070 0.064 0.000 2.756 156 H HA -0.226 4.330 4.556 0.001 0.000 0.315 156 H C -1.076 174.286 175.328 0.058 0.000 1.210 156 H CA 0.907 56.980 56.048 0.042 0.000 1.150 156 H CB -1.794 27.995 29.762 0.045 0.000 1.463 156 H HN 0.223 nan 8.280 nan 0.000 0.427 157 F N 0.791 120.697 119.950 -0.074 0.000 2.513 157 F HA 0.394 4.921 4.527 0.001 0.000 0.358 157 F C -0.250 175.447 175.800 -0.171 0.000 1.118 157 F CA -0.759 57.175 58.000 -0.111 0.000 1.037 157 F CB 0.816 39.740 39.000 -0.128 0.000 1.276 157 F HN -0.100 nan 8.300 nan 0.000 0.446 158 V N 4.557 124.159 119.914 -0.520 0.000 2.585 158 V HA 0.046 4.167 4.120 0.001 0.000 0.296 158 V C 0.707 176.634 176.094 -0.278 0.000 1.035 158 V CA -0.108 61.910 62.300 -0.471 0.000 1.084 158 V CB 0.599 31.841 31.823 -0.968 0.000 0.953 158 V HN 0.771 nan 8.190 nan 0.000 0.483 159 T N 6.988 121.507 114.554 -0.060 0.000 2.866 159 T HA 0.064 4.415 4.350 0.001 0.000 0.293 159 T C 0.338 175.060 174.700 0.037 0.000 1.005 159 T CA -0.147 61.994 62.100 0.067 0.000 1.162 159 T CB -0.224 68.687 68.868 0.072 0.000 0.968 159 T HN 0.283 nan 8.240 nan 0.000 0.530 160 I N 3.741 124.370 120.570 0.098 0.000 2.752 160 I HA 0.126 4.296 4.170 0.001 0.000 0.287 160 I C 1.091 177.245 176.117 0.062 0.000 1.188 160 I CA 0.105 61.423 61.300 0.030 0.000 1.427 160 I CB 0.260 38.269 38.000 0.015 0.000 1.365 160 I HN 0.791 nan 8.210 nan 0.000 0.585 161 S N 3.219 118.927 115.700 0.014 0.000 2.599 161 S HA 0.479 4.950 4.470 0.001 0.000 0.294 161 S C 0.654 175.252 174.600 -0.003 0.000 1.094 161 S CA -0.612 57.638 58.200 0.083 0.000 0.931 161 S CB 1.783 65.015 63.200 0.054 0.000 1.093 161 S HN 0.477 nan 8.310 nan 0.000 0.488 162 S N 1.103 116.886 115.700 0.138 0.000 2.387 162 S HA 0.120 4.591 4.470 0.001 0.000 0.226 162 S C -2.029 172.563 174.600 -0.013 0.000 1.026 162 S CA 0.464 58.733 58.200 0.115 0.000 0.972 162 S CB -1.464 61.879 63.200 0.238 0.000 0.814 162 S HN 0.663 nan 8.310 nan 0.000 0.477 163 P HA 0.123 nan 4.420 nan 0.000 0.265 163 P C -0.478 176.790 177.300 -0.053 0.000 1.222 163 P CA 0.167 63.255 63.100 -0.020 0.000 0.767 163 P CB 0.126 31.816 31.700 -0.017 0.000 0.801 164 L N 2.739 123.934 121.223 -0.047 0.000 2.461 164 L HA 0.167 4.507 4.340 0.001 0.000 0.272 164 L C 1.439 178.272 176.870 -0.062 0.000 1.197 164 L CA 0.469 55.276 54.840 -0.055 0.000 0.836 164 L CB -0.179 41.872 42.059 -0.013 0.000 1.105 164 L HN 0.615 nan 8.230 nan 0.000 0.477 165 A N 0.842 123.622 122.820 -0.067 0.000 3.661 165 A HA -0.264 4.056 4.320 0.001 0.000 0.269 165 A C 1.658 179.158 177.584 -0.140 0.000 1.056 165 A CA 1.566 53.523 52.037 -0.133 0.000 1.159 165 A CB -2.353 16.537 19.000 -0.184 0.000 1.105 165 A HN 0.924 nan 8.150 nan 0.000 0.907 166 T N -0.889 113.609 114.554 -0.093 0.000 2.881 166 T HA -0.163 4.188 4.350 0.001 0.000 0.270 166 T C 1.772 176.422 174.700 -0.083 0.000 1.068 166 T CA 1.608 63.654 62.100 -0.089 0.000 1.131 166 T CB -0.424 68.412 68.868 -0.054 0.000 0.871 166 T HN 1.083 nan 8.240 nan 0.000 0.479 167 Q N 1.417 121.194 119.800 -0.039 0.000 2.369 167 Q HA 0.040 4.381 4.340 0.001 0.000 0.206 167 Q C 2.104 178.013 176.000 -0.151 0.000 0.963 167 Q CA 0.808 56.607 55.803 -0.006 0.000 0.894 167 Q CB -0.775 28.065 28.738 0.169 0.000 0.965 167 Q HN 0.614 nan 8.270 nan 0.000 0.475 168 I N 2.256 122.735 120.570 -0.151 0.000 2.133 168 I HA -0.138 4.033 4.170 0.001 0.000 0.238 168 I C -0.365 175.657 176.117 -0.159 0.000 1.074 168 I CA 1.129 62.344 61.300 -0.142 0.000 1.342 168 I CB -1.489 36.312 38.000 -0.332 0.000 1.053 168 I HN 0.141 nan 8.210 nan 0.000 0.404 169 P HA -0.133 nan 4.420 nan 0.000 0.222 169 P C 1.339 178.485 177.300 -0.257 0.000 1.153 169 P CA 1.350 64.287 63.100 -0.271 0.000 0.798 169 P CB -0.047 31.420 31.700 -0.387 0.000 0.796 170 Q N 0.079 119.712 119.800 -0.278 0.000 2.084 170 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 170 Q C 2.409 178.054 176.000 -0.592 0.000 0.978 170 Q CA 1.714 57.337 55.803 -0.300 0.000 0.844 170 Q CB -0.673 27.954 28.738 -0.186 0.000 0.898 170 Q HN 0.204 nan 8.270 nan 0.000 0.426 171 A N 0.459 122.725 122.820 -0.923 0.000 1.902 171 A HA -0.130 4.190 4.320 0.001 0.000 0.217 171 A C 2.349 179.673 177.584 -0.433 0.000 1.181 171 A CA 1.247 52.593 52.037 -1.153 0.000 0.623 171 A CB -0.680 17.817 19.000 -0.839 0.000 0.818 171 A HN 0.206 nan 8.150 nan 0.000 0.443 172 V N 0.028 119.802 119.914 -0.234 0.000 2.332 172 V HA -0.209 3.912 4.120 0.001 0.000 0.248 172 V C 2.812 178.906 176.094 0.000 0.000 1.055 172 V CA 1.984 64.248 62.300 -0.059 0.000 1.038 172 V CB -1.486 30.372 31.823 0.057 0.000 0.651 172 V HN 0.615 nan 8.190 nan 0.000 0.450 173 G N -0.375 108.404 108.800 -0.035 0.000 2.440 173 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 173 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 173 G C 1.748 176.701 174.900 0.089 0.000 1.154 173 G CA 1.038 46.165 45.100 0.045 0.000 0.767 173 G HN 0.622 nan 8.290 nan 0.000 0.552 174 A N 0.928 123.770 122.820 0.036 0.000 1.969 174 A HA 0.346 4.666 4.320 0.001 0.000 0.218 174 A C 2.747 180.386 177.584 0.091 0.000 1.169 174 A CA 2.043 54.151 52.037 0.118 0.000 0.635 174 A CB -0.562 18.595 19.000 0.263 0.000 0.810 174 A HN 0.733 nan 8.150 nan 0.000 0.445 175 A N -1.635 121.212 122.820 0.045 0.000 1.929 175 A HA -0.030 4.290 4.320 0.001 0.000 0.216 175 A C 2.081 179.691 177.584 0.044 0.000 1.176 175 A CA 1.452 53.503 52.037 0.025 0.000 0.628 175 A CB -0.713 18.272 19.000 -0.025 0.000 0.816 175 A HN 0.647 nan 8.150 nan 0.000 0.444 176 Y N 0.666 120.968 120.300 0.003 0.000 2.114 176 Y HA -0.128 4.422 4.550 0.001 0.000 0.284 176 Y C 2.717 178.628 175.900 0.018 0.000 1.143 176 Y CA 1.506 59.615 58.100 0.015 0.000 1.135 176 Y CB -0.543 37.934 38.460 0.029 0.000 0.980 176 Y HN 0.308 nan 8.280 nan 0.000 0.499 177 A N 0.431 123.331 122.820 0.133 0.000 1.908 177 A HA -0.201 4.120 4.320 0.001 0.000 0.218 177 A C 2.415 179.990 177.584 -0.015 0.000 1.181 177 A CA 2.160 54.238 52.037 0.069 0.000 0.627 177 A CB -1.584 17.483 19.000 0.112 0.000 0.818 177 A HN 0.624 nan 8.150 nan 0.000 0.445 178 A N -0.177 122.639 122.820 -0.007 0.000 1.908 178 A HA -0.205 4.116 4.320 0.001 0.000 0.218 178 A C 2.124 179.662 177.584 -0.075 0.000 1.181 178 A CA 2.157 54.178 52.037 -0.026 0.000 0.627 178 A CB -0.515 18.479 19.000 -0.010 0.000 0.818 178 A HN 0.610 nan 8.150 nan 0.000 0.445 179 K N -0.404 119.916 120.400 -0.133 0.000 2.020 179 K HA -0.204 4.117 4.320 0.001 0.000 0.212 179 K C 2.281 178.772 176.600 -0.181 0.000 1.050 179 K CA 1.661 57.843 56.287 -0.176 0.000 0.929 179 K CB -0.240 32.102 32.500 -0.263 0.000 0.714 179 K HN 0.429 nan 8.250 nan 0.000 0.443 180 R N -0.215 120.140 120.500 -0.241 0.000 2.105 180 R HA -0.110 4.231 4.340 0.001 0.000 0.239 180 R C 2.297 178.549 176.300 -0.081 0.000 1.135 180 R CA 1.269 57.270 56.100 -0.166 0.000 0.967 180 R CB -0.364 29.849 30.300 -0.146 0.000 0.861 180 R HN 0.301 nan 8.270 nan 0.000 0.442 181 A N 0.763 123.547 122.820 -0.059 0.000 2.168 181 A HA -0.132 4.189 4.320 0.001 0.000 0.215 181 A C 0.799 178.364 177.584 -0.031 0.000 1.152 181 A CA 0.859 52.879 52.037 -0.030 0.000 0.716 181 A CB -0.551 18.441 19.000 -0.014 0.000 0.794 181 A HN 0.612 nan 8.150 nan 0.000 0.465 182 N N -2.868 115.804 118.700 -0.046 0.000 2.708 182 N HA -0.230 4.511 4.740 0.001 0.000 0.249 182 N C 0.364 175.857 175.510 -0.028 0.000 1.097 182 N CA 0.470 53.496 53.050 -0.039 0.000 0.710 182 N CB -0.801 37.665 38.487 -0.034 0.000 1.032 182 N HN 0.592 nan 8.380 nan 0.000 0.551 183 A N 0.400 123.204 122.820 -0.026 0.000 2.708 183 A HA 0.360 4.681 4.320 0.001 0.000 0.293 183 A C 0.632 178.200 177.584 -0.027 0.000 1.303 183 A CA 0.063 52.087 52.037 -0.021 0.000 0.949 183 A CB 0.059 19.049 19.000 -0.016 0.000 1.121 183 A HN 0.497 nan 8.150 nan 0.000 0.542 184 N N -0.072 118.610 118.700 -0.030 0.000 2.688 184 N HA -0.177 4.564 4.740 0.001 0.000 0.258 184 N C -0.227 175.261 175.510 -0.036 0.000 1.016 184 N CA 1.171 54.202 53.050 -0.032 0.000 0.747 184 N CB -0.987 37.484 38.487 -0.026 0.000 0.895 184 N HN 0.775 nan 8.380 nan 0.000 0.543 185 R N -0.552 119.925 120.500 -0.039 0.000 2.854 185 R HA 0.788 5.128 4.340 0.001 0.000 0.271 185 R C -0.982 175.294 176.300 -0.039 0.000 0.994 185 R CA -0.816 55.258 56.100 -0.044 0.000 0.945 185 R CB 2.065 32.337 30.300 -0.046 0.000 1.194 185 R HN 0.033 nan 8.270 nan 0.000 0.476 186 V N 2.653 122.544 119.914 -0.039 0.000 3.046 186 V HA 0.595 4.716 4.120 0.001 0.000 0.316 186 V C -0.963 175.118 176.094 -0.022 0.000 1.104 186 V CA -0.655 61.621 62.300 -0.040 0.000 1.006 186 V CB 2.390 34.179 31.823 -0.057 0.000 1.058 186 V HN 0.486 nan 8.190 nan 0.000 0.440 187 V N 5.062 124.959 119.914 -0.029 0.000 2.581 187 V HA 0.558 4.679 4.120 0.001 0.000 0.303 187 V C -0.234 175.833 176.094 -0.045 0.000 1.041 187 V CA -0.547 61.762 62.300 0.016 0.000 0.907 187 V CB 1.713 33.562 31.823 0.044 0.000 0.994 187 V HN 0.726 nan 8.190 nan 0.000 0.442 188 I N 3.515 124.084 120.570 -0.001 0.000 2.530 188 I HA 0.641 4.812 4.170 0.001 0.000 0.297 188 I C -0.935 175.164 176.117 -0.029 0.000 1.011 188 I CA -0.273 60.966 61.300 -0.101 0.000 1.107 188 I CB 1.458 39.345 38.000 -0.187 0.000 1.285 188 I HN 0.772 nan 8.210 nan 0.000 0.436 189 C N 7.623 126.884 119.300 -0.065 0.000 2.344 189 C HA 0.559 5.019 4.460 0.001 0.000 0.326 189 C C -0.949 174.202 174.990 0.267 0.000 1.201 189 C CA -0.430 58.693 59.018 0.174 0.000 1.410 189 C CB -0.218 27.647 27.740 0.210 0.000 2.070 189 C HN 0.722 nan 8.230 nan 0.000 0.445 190 Y N 5.714 126.219 120.300 0.342 0.000 2.334 190 Y HA 0.744 5.295 4.550 0.001 0.000 0.328 190 Y C 0.301 176.441 175.900 0.400 0.000 1.130 190 Y CA -0.236 58.037 58.100 0.289 0.000 1.163 190 Y CB 0.909 39.504 38.460 0.224 0.000 1.207 190 Y HN 0.719 nan 8.280 nan 0.000 0.471 191 F N -1.359 118.823 119.950 0.386 0.000 2.741 191 F HA 0.799 5.327 4.527 0.001 0.000 0.311 191 F C -0.329 175.621 175.800 0.250 0.000 1.149 191 F CA -1.835 56.315 58.000 0.249 0.000 0.930 191 F CB 0.534 39.637 39.000 0.171 0.000 1.312 191 F HN 0.596 nan 8.300 nan 0.000 0.450 192 G N 0.223 109.203 108.800 0.300 0.000 2.528 192 G HA2 0.413 4.374 3.960 0.001 0.000 0.289 192 G HA3 0.413 4.374 3.960 0.001 0.000 0.289 192 G C 0.422 175.492 174.900 0.283 0.000 1.192 192 G CA -0.078 45.156 45.100 0.223 0.000 0.921 192 G HN 0.960 nan 8.290 nan 0.000 0.512 193 E N 0.475 120.808 120.200 0.222 0.000 2.150 193 E HA -0.075 4.276 4.350 0.001 0.000 0.193 193 E C 2.069 178.819 176.600 0.251 0.000 0.985 193 E CA 1.525 58.078 56.400 0.255 0.000 0.814 193 E CB -0.904 28.954 29.700 0.264 0.000 0.752 193 E HN 0.483 nan 8.360 nan 0.000 0.466 194 G N 1.439 110.360 108.800 0.202 0.000 2.414 194 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 194 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 194 G C 1.865 176.847 174.900 0.136 0.000 1.188 194 G CA 1.715 46.906 45.100 0.152 0.000 0.783 194 G HN 0.504 nan 8.290 nan 0.000 0.537 195 A N 1.143 124.058 122.820 0.159 0.000 1.986 195 A HA 0.200 4.521 4.320 0.001 0.000 0.220 195 A C 2.688 180.294 177.584 0.036 0.000 1.171 195 A CA 2.174 54.273 52.037 0.103 0.000 0.640 195 A CB -0.650 18.444 19.000 0.157 0.000 0.811 195 A HN 0.887 nan 8.150 nan 0.000 0.451 196 A N -0.927 121.975 122.820 0.136 0.000 2.172 196 A HA 0.052 4.372 4.320 0.001 0.000 0.216 196 A C 2.156 179.715 177.584 -0.041 0.000 1.154 196 A CA 1.549 53.596 52.037 0.017 0.000 0.701 196 A CB -0.512 18.640 19.000 0.253 0.000 0.789 196 A HN 0.405 nan 8.150 nan 0.000 0.465 197 S N -0.004 115.705 115.700 0.016 0.000 2.527 197 S HA 0.032 4.503 4.470 0.001 0.000 0.222 197 S C 0.664 175.233 174.600 -0.053 0.000 0.985 197 S CA 0.006 58.207 58.200 0.002 0.000 0.921 197 S CB -0.038 63.186 63.200 0.040 0.000 0.772 197 S HN 0.567 nan 8.310 nan 0.000 0.529 198 E N 0.491 120.639 120.200 -0.086 0.000 2.392 198 E HA 0.167 4.518 4.350 0.001 0.000 0.259 198 E C 1.371 177.893 176.600 -0.129 0.000 1.108 198 E CA 0.021 56.362 56.400 -0.097 0.000 0.916 198 E CB 0.565 30.197 29.700 -0.112 0.000 0.989 198 E HN 0.272 nan 8.360 nan 0.000 0.432 199 G N 1.801 110.541 108.800 -0.101 0.000 2.448 199 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 199 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 199 G C 0.925 175.747 174.900 -0.131 0.000 1.127 199 G CA 0.390 45.440 45.100 -0.084 0.000 0.766 199 G HN 0.375 nan 8.290 nan 0.000 0.552 200 D N 0.880 121.169 120.400 -0.185 0.000 2.178 200 D HA -0.001 4.639 4.640 0.001 0.000 0.201 200 D C 2.752 178.814 176.300 -0.396 0.000 0.980 200 D CA 0.991 54.837 54.000 -0.257 0.000 0.842 200 D CB -0.267 40.395 40.800 -0.230 0.000 0.948 200 D HN 0.302 nan 8.370 nan 0.000 0.472 201 A N 0.121 122.645 122.820 -0.494 0.000 1.933 201 A HA -0.240 4.081 4.320 0.001 0.000 0.218 201 A C 2.035 179.038 177.584 -0.968 0.000 1.175 201 A CA 1.897 53.390 52.037 -0.908 0.000 0.628 201 A CB -0.765 17.660 19.000 -0.959 0.000 0.814 201 A HN 0.333 nan 8.150 nan 0.000 0.444 202 H N -0.203 118.512 119.070 -0.592 0.000 2.395 202 H HA 0.183 4.740 4.556 0.001 0.000 0.299 202 H C 2.126 177.290 175.328 -0.273 0.000 1.070 202 H CA 1.538 57.380 56.048 -0.344 0.000 1.356 202 H CB -0.301 29.408 29.762 -0.090 0.000 1.401 202 H HN 0.360 nan 8.280 nan 0.000 0.524 203 A N 0.206 122.855 122.820 -0.285 0.000 1.865 203 A HA -0.086 4.235 4.320 0.001 0.000 0.217 203 A C 2.713 180.071 177.584 -0.376 0.000 1.191 203 A CA 1.710 53.541 52.037 -0.342 0.000 0.623 203 A CB -1.506 17.242 19.000 -0.420 0.000 0.826 203 A HN 0.603 nan 8.150 nan 0.000 0.444 204 G N -0.964 107.586 108.800 -0.417 0.000 2.459 204 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 204 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 204 G C 1.348 176.204 174.900 -0.074 0.000 1.183 204 G CA 1.160 46.123 45.100 -0.229 0.000 0.776 204 G HN 0.346 nan 8.290 nan 0.000 0.552 205 F N 1.528 121.077 119.950 -0.669 0.000 2.091 205 F HA -0.104 4.424 4.527 0.001 0.000 0.299 205 F C 2.494 177.980 175.800 -0.523 0.000 1.103 205 F CA 1.081 58.547 58.000 -0.889 0.000 1.228 205 F CB -1.251 36.835 39.000 -1.523 0.000 0.984 205 F HN 0.167 nan 8.300 nan 0.000 0.477 206 N N -0.084 118.477 118.700 -0.232 0.000 2.142 206 N HA -0.169 4.571 4.740 0.001 0.000 0.186 206 N C 1.755 177.350 175.510 0.142 0.000 1.023 206 N CA 1.035 54.103 53.050 0.030 0.000 0.852 206 N CB -0.512 37.993 38.487 0.031 0.000 0.998 206 N HN 0.025 nan 8.380 nan 0.000 0.424 207 F N 0.942 120.847 119.950 -0.074 0.000 2.171 207 F HA 0.048 4.576 4.527 0.001 0.000 0.300 207 F C 2.346 178.159 175.800 0.021 0.000 1.090 207 F CA 0.877 58.854 58.000 -0.037 0.000 1.293 207 F CB -1.004 37.963 39.000 -0.056 0.000 1.013 207 F HN 0.078 nan 8.300 nan 0.000 0.486 208 A N -0.244 122.736 122.820 0.267 0.000 1.902 208 A HA -0.028 4.293 4.320 0.001 0.000 0.217 208 A C 2.429 180.100 177.584 0.145 0.000 1.181 208 A CA 1.822 53.999 52.037 0.234 0.000 0.623 208 A CB -1.175 18.076 19.000 0.418 0.000 0.818 208 A HN 0.294 nan 8.150 nan 0.000 0.443 209 A N -0.455 122.432 122.820 0.112 0.000 1.874 209 A HA -0.017 4.304 4.320 0.001 0.000 0.214 209 A C 2.446 180.050 177.584 0.034 0.000 1.189 209 A CA 2.275 54.348 52.037 0.060 0.000 0.615 209 A CB -1.307 17.730 19.000 0.062 0.000 0.830 209 A HN 0.744 nan 8.150 nan 0.000 0.443 210 T N -1.709 112.851 114.554 0.011 0.000 2.915 210 T HA 0.029 4.379 4.350 0.001 0.000 0.269 210 T C 1.481 176.167 174.700 -0.025 0.000 1.071 210 T CA 1.447 63.527 62.100 -0.033 0.000 1.132 210 T CB -0.370 68.434 68.868 -0.108 0.000 0.878 210 T HN 0.248 nan 8.240 nan 0.000 0.479 211 L N 0.379 121.608 121.223 0.009 0.000 2.607 211 L HA 0.331 4.671 4.340 0.001 0.000 0.228 211 L C 0.114 177.084 176.870 0.166 0.000 1.123 211 L CA -0.109 54.777 54.840 0.077 0.000 0.890 211 L CB -0.572 41.512 42.059 0.041 0.000 1.103 211 L HN 0.287 nan 8.230 nan 0.000 0.468 212 E N -0.022 120.238 120.200 0.100 0.000 2.414 212 E HA -0.201 4.150 4.350 0.001 0.000 0.173 212 E C -0.722 175.927 176.600 0.081 0.000 1.551 212 E CA -0.114 56.330 56.400 0.074 0.000 0.661 212 E CB -1.574 28.156 29.700 0.049 0.000 1.108 212 E HN 0.337 nan 8.360 nan 0.000 0.365 213 C N 2.352 121.703 119.300 0.084 0.000 2.355 213 C HA 0.442 4.903 4.460 0.001 0.000 0.332 213 C C -1.773 173.227 174.990 0.015 0.000 1.255 213 C CA -1.523 57.534 59.018 0.065 0.000 1.792 213 C CB 0.939 28.739 27.740 0.100 0.000 2.300 213 C HN 0.346 nan 8.230 nan 0.000 0.515 214 P HA 0.317 nan 4.420 nan 0.000 0.252 214 P C -0.701 176.565 177.300 -0.058 0.000 1.727 214 P CA 0.598 63.691 63.100 -0.012 0.000 1.134 214 P CB 0.201 31.888 31.700 -0.022 0.000 1.876 215 I N 3.077 123.584 120.570 -0.105 0.000 2.686 215 I HA 0.436 4.606 4.170 0.001 0.000 0.295 215 I C -1.175 174.774 176.117 -0.280 0.000 1.114 215 I CA -1.774 59.376 61.300 -0.250 0.000 1.038 215 I CB 2.347 40.084 38.000 -0.438 0.000 1.238 215 I HN -0.027 nan 8.210 nan 0.000 0.420 216 I N 6.998 127.409 120.570 -0.265 0.000 2.339 216 I HA 0.301 4.472 4.170 0.001 0.000 0.290 216 I C -1.036 174.938 176.117 -0.237 0.000 0.994 216 I CA -0.424 60.777 61.300 -0.166 0.000 1.191 216 I CB 1.052 39.008 38.000 -0.074 0.000 1.343 216 I HN 0.337 nan 8.210 nan 0.000 0.458 217 F N 6.388 126.376 119.950 0.063 0.000 2.420 217 F HA 0.307 4.835 4.527 0.001 0.000 0.352 217 F C -0.155 175.671 175.800 0.043 0.000 1.108 217 F CA -0.345 57.756 58.000 0.169 0.000 1.162 217 F CB 0.619 39.736 39.000 0.195 0.000 1.118 217 F HN 0.259 nan 8.300 nan 0.000 0.510 218 F N 4.697 124.616 119.950 -0.052 0.000 2.366 218 F HA 0.417 4.945 4.527 0.001 0.000 0.366 218 F C -0.535 174.966 175.800 -0.498 0.000 1.096 218 F CA -1.262 56.575 58.000 -0.270 0.000 1.060 218 F CB 0.557 39.291 39.000 -0.444 0.000 1.282 218 F HN 0.492 nan 8.300 nan 0.000 0.450 219 C N 7.413 126.395 119.300 -0.530 0.000 2.307 219 C HA 0.683 5.143 4.460 0.001 0.000 0.340 219 C C -0.163 174.694 174.990 -0.222 0.000 1.275 219 C CA -0.657 57.971 59.018 -0.650 0.000 1.811 219 C CB -0.203 27.268 27.740 -0.448 0.000 2.372 219 C HN 0.880 nan 8.230 nan 0.000 0.531 220 R N 4.510 124.991 120.500 -0.032 0.000 2.255 220 R HA 0.386 4.727 4.340 0.001 0.000 0.326 220 R C -0.500 175.839 176.300 0.065 0.000 0.986 220 R CA -0.277 55.877 56.100 0.089 0.000 0.847 220 R CB 0.541 30.965 30.300 0.206 0.000 1.111 220 R HN 0.681 nan 8.270 nan 0.000 0.452 221 N N 2.778 121.502 118.700 0.040 0.000 2.476 221 N HA 0.065 4.806 4.740 0.001 0.000 0.257 221 N C -0.748 174.807 175.510 0.075 0.000 0.970 221 N CA -0.589 52.505 53.050 0.073 0.000 0.938 221 N CB 1.015 39.538 38.487 0.059 0.000 1.144 221 N HN 0.652 nan 8.380 nan 0.000 0.500 222 N N 2.649 121.419 118.700 0.117 0.000 2.234 222 N HA 0.200 4.941 4.740 0.001 0.000 0.227 222 N C 0.998 176.622 175.510 0.190 0.000 1.151 222 N CA 0.168 53.302 53.050 0.140 0.000 0.865 222 N CB 0.230 38.819 38.487 0.171 0.000 1.066 222 N HN 0.640 nan 8.380 nan 0.000 0.515 223 G N -0.991 107.878 108.800 0.116 0.000 2.225 223 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 223 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 223 G C -0.577 174.152 174.900 -0.285 0.000 0.988 223 G CA 0.442 45.532 45.100 -0.015 0.000 0.625 223 G HN 0.416 nan 8.290 nan 0.000 0.527 224 Y N -0.202 120.140 120.300 0.070 0.000 2.504 224 Y HA 0.636 5.186 4.550 0.001 0.000 0.344 224 Y C 0.020 175.965 175.900 0.075 0.000 1.023 224 Y CA -0.332 57.804 58.100 0.059 0.000 1.020 224 Y CB 2.359 40.857 38.460 0.063 0.000 1.282 224 Y HN 0.636 nan 8.280 nan 0.000 0.454 225 A N 4.564 127.509 122.820 0.209 0.000 2.360 225 A HA 0.740 5.061 4.320 0.001 0.000 0.309 225 A C 0.300 177.993 177.584 0.182 0.000 1.311 225 A CA -0.367 51.776 52.037 0.176 0.000 0.805 225 A CB -0.408 18.668 19.000 0.126 0.000 1.144 225 A HN 0.885 nan 8.150 nan 0.000 0.486 226 I N 0.569 121.247 120.570 0.179 0.000 4.904 226 I HA -0.465 3.705 4.170 0.001 0.000 0.038 226 I C 2.176 178.394 176.117 0.168 0.000 0.635 226 I CA 2.137 63.524 61.300 0.144 0.000 0.226 226 I CB -1.175 36.897 38.000 0.121 0.000 0.330 226 I HN 0.805 nan 8.210 nan 0.000 0.150 227 S N -0.432 115.363 115.700 0.158 0.000 2.548 227 S HA 0.124 4.594 4.470 0.001 0.000 0.215 227 S C 0.558 175.326 174.600 0.281 0.000 0.976 227 S CA 0.470 58.777 58.200 0.179 0.000 0.908 227 S CB -0.004 63.260 63.200 0.107 0.000 0.781 227 S HN 0.535 nan 8.310 nan 0.000 0.519 228 T N 5.928 120.616 114.554 0.224 0.000 2.727 228 T HA 0.427 4.778 4.350 0.001 0.000 0.298 228 T C -2.575 172.095 174.700 -0.050 0.000 0.942 228 T CA -1.350 60.805 62.100 0.091 0.000 0.997 228 T CB 1.397 70.292 68.868 0.046 0.000 0.917 228 T HN 0.311 nan 8.240 nan 0.000 0.487 229 P HA 0.145 nan 4.420 nan 0.000 0.274 229 P C 1.090 178.124 177.300 -0.444 0.000 1.256 229 P CA -0.366 62.325 63.100 -0.682 0.000 0.795 229 P CB 0.531 31.952 31.700 -0.466 0.000 1.038 230 T N -3.405 110.850 114.554 -0.498 0.000 2.995 230 T HA -0.118 4.232 4.350 0.001 0.000 0.269 230 T C 1.806 176.151 174.700 -0.591 0.000 1.091 230 T CA 1.367 63.114 62.100 -0.588 0.000 1.128 230 T CB -1.313 67.186 68.868 -0.614 0.000 0.891 230 T HN 0.506 nan 8.240 nan 0.000 0.492 231 S N 1.977 117.460 115.700 -0.361 0.000 2.440 231 S HA -0.163 4.308 4.470 0.001 0.000 0.240 231 S C 1.686 176.164 174.600 -0.204 0.000 1.014 231 S CA 1.146 59.202 58.200 -0.241 0.000 0.980 231 S CB -0.521 62.593 63.200 -0.142 0.000 0.775 231 S HN 0.722 nan 8.310 nan 0.000 0.499 232 E N -0.439 119.634 120.200 -0.211 0.000 2.476 232 E HA 0.144 4.495 4.350 0.001 0.000 0.199 232 E C 1.738 178.256 176.600 -0.136 0.000 1.021 232 E CA 0.082 56.401 56.400 -0.135 0.000 0.907 232 E CB 0.114 29.759 29.700 -0.091 0.000 0.974 232 E HN 0.457 nan 8.360 nan 0.000 0.489 233 Q N -0.159 119.498 119.800 -0.238 0.000 2.349 233 Q HA 0.043 4.384 4.340 0.001 0.000 0.209 233 Q C -0.633 175.342 176.000 -0.042 0.000 0.920 233 Q CA 0.628 56.335 55.803 -0.160 0.000 0.901 233 Q CB 0.509 29.126 28.738 -0.201 0.000 1.021 233 Q HN 0.236 nan 8.270 nan 0.000 0.519 234 Y N -4.680 115.612 120.300 -0.014 0.000 2.702 234 Y HA 0.623 5.174 4.550 0.001 0.000 0.336 234 Y C -0.290 175.603 175.900 -0.013 0.000 1.203 234 Y CA -1.211 56.884 58.100 -0.008 0.000 1.072 234 Y CB 0.454 38.918 38.460 0.006 0.000 1.327 234 Y HN -0.367 nan 8.280 nan 0.000 0.456 235 R N 0.674 121.333 120.500 0.265 0.000 2.509 235 R HA 0.355 4.696 4.340 0.001 0.000 0.297 235 R C 0.378 176.779 176.300 0.168 0.000 0.951 235 R CA 0.258 56.459 56.100 0.169 0.000 1.103 235 R CB 1.181 31.520 30.300 0.065 0.000 1.283 235 R HN 1.003 nan 8.270 nan 0.000 0.534 236 G N 0.303 109.207 108.800 0.173 0.000 2.525 236 G HA2 0.008 3.969 3.960 0.001 0.000 0.287 236 G HA3 0.008 3.969 3.960 0.001 0.000 0.287 236 G C -0.617 174.306 174.900 0.037 0.000 1.350 236 G CA -0.298 44.832 45.100 0.051 0.000 1.039 236 G HN -0.008 nan 8.290 nan 0.000 0.513 237 D N -0.089 120.296 120.400 -0.025 0.000 2.545 237 D HA 0.413 5.053 4.640 0.001 0.000 0.227 237 D C 1.351 177.569 176.300 -0.137 0.000 1.150 237 D CA 1.160 55.142 54.000 -0.031 0.000 1.046 237 D CB -0.757 40.030 40.800 -0.022 0.000 1.098 237 D HN 0.848 nan 8.370 nan 0.000 0.502 238 G N 2.591 111.220 108.800 -0.285 0.000 2.578 238 G HA2 -0.308 3.653 3.960 0.001 0.000 0.275 238 G HA3 -0.308 3.653 3.960 0.001 0.000 0.275 238 G C 0.816 175.379 174.900 -0.562 0.000 1.271 238 G CA 0.086 44.835 45.100 -0.584 0.000 0.941 238 G HN 0.385 nan 8.290 nan 0.000 0.564 239 I N 1.045 121.422 120.570 -0.322 0.000 3.035 239 I HA 0.150 4.321 4.170 0.001 0.000 0.271 239 I C 3.213 179.292 176.117 -0.063 0.000 1.190 239 I CA 1.741 62.960 61.300 -0.135 0.000 1.472 239 I CB -1.694 36.318 38.000 0.019 0.000 1.116 239 I HN 0.745 nan 8.210 nan 0.000 0.443 240 A N 1.305 124.070 122.820 -0.091 0.000 1.940 240 A HA -0.126 4.195 4.320 0.001 0.000 0.219 240 A C 2.483 180.029 177.584 -0.064 0.000 1.176 240 A CA 1.866 53.856 52.037 -0.078 0.000 0.631 240 A CB -0.716 18.236 19.000 -0.080 0.000 0.814 240 A HN 0.366 nan 8.150 nan 0.000 0.446 241 A N -0.453 122.324 122.820 -0.071 0.000 2.125 241 A HA -0.138 4.182 4.320 0.001 0.000 0.219 241 A C 2.167 179.727 177.584 -0.040 0.000 1.156 241 A CA 1.359 53.362 52.037 -0.057 0.000 0.671 241 A CB -0.413 18.549 19.000 -0.063 0.000 0.794 241 A HN 0.591 nan 8.150 nan 0.000 0.459 242 R N -1.023 119.469 120.500 -0.013 0.000 2.161 242 R HA 0.011 4.352 4.340 0.001 0.000 0.213 242 R C 2.395 178.763 176.300 0.113 0.000 1.055 242 R CA 0.663 56.795 56.100 0.054 0.000 0.996 242 R CB -0.476 29.931 30.300 0.179 0.000 0.901 242 R HN 0.490 nan 8.270 nan 0.000 0.456 243 G N 2.855 111.685 108.800 0.050 0.000 2.553 243 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 243 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 243 G C -0.916 173.998 174.900 0.023 0.000 1.195 243 G CA 0.727 45.830 45.100 0.005 0.000 0.779 243 G HN 0.246 nan 8.290 nan 0.000 0.577 244 P HA -0.053 nan 4.420 nan 0.000 0.218 244 P C 1.922 179.192 177.300 -0.051 0.000 1.146 244 P CA 1.640 64.713 63.100 -0.045 0.000 0.813 244 P CB -0.402 31.267 31.700 -0.052 0.000 0.778 245 G N -2.009 106.740 108.800 -0.085 0.000 2.448 245 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 245 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 245 G C 0.723 175.480 174.900 -0.239 0.000 1.135 245 G CA 0.289 45.278 45.100 -0.185 0.000 0.784 245 G HN 0.269 nan 8.290 nan 0.000 0.543 246 Y N 0.356 120.645 120.300 -0.019 0.000 2.461 246 Y HA 0.346 4.896 4.550 0.001 0.000 0.277 246 Y C 1.937 177.809 175.900 -0.046 0.000 1.182 246 Y CA -0.373 57.716 58.100 -0.018 0.000 1.276 246 Y CB 0.160 38.614 38.460 -0.010 0.000 1.087 246 Y HN 0.220 nan 8.280 nan 0.000 0.519 247 G N 1.204 110.036 108.800 0.053 0.000 2.221 247 G HA2 -0.298 3.663 3.960 0.001 0.000 0.265 247 G HA3 -0.298 3.663 3.960 0.001 0.000 0.265 247 G C -0.123 174.751 174.900 -0.044 0.000 1.041 247 G CA 0.098 45.194 45.100 -0.006 0.000 0.807 247 G HN 0.365 nan 8.290 nan 0.000 0.502 248 I N 0.887 121.428 120.570 -0.049 0.000 2.404 248 I HA 0.372 4.543 4.170 0.001 0.000 0.293 248 I C 0.846 176.843 176.117 -0.200 0.000 0.992 248 I CA -1.139 60.075 61.300 -0.143 0.000 1.149 248 I CB 1.351 39.273 38.000 -0.130 0.000 1.315 248 I HN -0.028 nan 8.210 nan 0.000 0.446 249 M N 4.671 124.054 119.600 -0.362 0.000 2.219 249 M HA 0.250 4.730 4.480 0.001 0.000 0.353 249 M C -0.222 175.961 176.300 -0.194 0.000 1.304 249 M CA 0.480 55.584 55.300 -0.327 0.000 1.115 249 M CB 0.313 32.553 32.600 -0.600 0.000 1.664 249 M HN 0.485 nan 8.290 nan 0.000 0.459 250 S N 3.648 119.293 115.700 -0.092 0.000 2.599 250 S HA 0.863 5.334 4.470 0.001 0.000 0.287 250 S C -0.730 173.846 174.600 -0.039 0.000 1.105 250 S CA -0.812 57.351 58.200 -0.062 0.000 0.899 250 S CB 2.907 66.058 63.200 -0.082 0.000 1.100 250 S HN 0.757 nan 8.310 nan 0.000 0.482 251 I N 0.872 121.411 120.570 -0.051 0.000 3.004 251 I HA 0.576 4.746 4.170 0.001 0.000 0.305 251 I C -1.559 174.513 176.117 -0.075 0.000 1.312 251 I CA -0.769 60.498 61.300 -0.056 0.000 0.992 251 I CB 2.036 40.001 38.000 -0.057 0.000 1.282 251 I HN 0.660 nan 8.210 nan 0.000 0.449 252 R N 5.195 125.667 120.500 -0.047 0.000 2.599 252 R HA 0.817 5.158 4.340 0.001 0.000 0.295 252 R C -1.787 174.516 176.300 0.004 0.000 0.963 252 R CA -0.520 55.548 56.100 -0.053 0.000 0.883 252 R CB 1.996 32.272 30.300 -0.040 0.000 1.171 252 R HN 0.509 nan 8.270 nan 0.000 0.450 253 V N -0.386 119.514 119.914 -0.023 0.000 3.102 253 V HA 0.452 4.572 4.120 0.001 0.000 0.312 253 V C -0.884 175.196 176.094 -0.023 0.000 1.135 253 V CA -1.094 61.228 62.300 0.036 0.000 1.022 253 V CB 1.944 33.816 31.823 0.082 0.000 1.056 253 V HN 0.767 nan 8.190 nan 0.000 0.436 254 D N 1.976 122.354 120.400 -0.035 0.000 2.344 254 D HA 0.326 4.967 4.640 0.001 0.000 0.253 254 D C 1.242 177.508 176.300 -0.056 0.000 1.255 254 D CA 0.798 54.759 54.000 -0.066 0.000 0.894 254 D CB 1.237 41.990 40.800 -0.078 0.000 1.067 254 D HN 0.946 nan 8.370 nan 0.000 0.492 255 G N 3.610 112.371 108.800 -0.065 0.000 2.776 255 G HA2 -0.192 3.769 3.960 0.001 0.000 0.209 255 G HA3 -0.192 3.769 3.960 0.001 0.000 0.209 255 G C 1.164 176.029 174.900 -0.058 0.000 1.145 255 G CA -0.108 44.974 45.100 -0.030 0.000 0.791 255 G HN 0.436 nan 8.290 nan 0.000 0.530 256 N N 0.611 119.263 118.700 -0.081 0.000 2.336 256 N HA 0.024 4.765 4.740 0.001 0.000 0.189 256 N C -0.457 175.017 175.510 -0.061 0.000 1.113 256 N CA 0.250 53.260 53.050 -0.066 0.000 0.858 256 N CB 0.621 39.094 38.487 -0.023 0.000 0.970 256 N HN 0.186 nan 8.380 nan 0.000 0.471 257 D N 0.889 121.247 120.400 -0.070 0.000 2.464 257 D HA 0.071 4.711 4.640 0.001 0.000 0.243 257 D C 1.465 177.707 176.300 -0.097 0.000 1.104 257 D CA -0.446 53.495 54.000 -0.097 0.000 0.883 257 D CB 1.358 42.104 40.800 -0.089 0.000 1.050 257 D HN -0.129 nan 8.370 nan 0.000 0.524 258 V N 2.068 121.868 119.914 -0.190 0.000 2.469 258 V HA -0.165 3.955 4.120 0.001 0.000 0.251 258 V C 1.842 177.927 176.094 -0.015 0.000 1.064 258 V CA 1.096 63.304 62.300 -0.153 0.000 1.066 258 V CB -1.023 30.634 31.823 -0.278 0.000 0.667 258 V HN 0.297 nan 8.190 nan 0.000 0.461 259 F N 1.671 121.582 119.950 -0.066 0.000 2.259 259 F HA 0.276 4.803 4.527 0.001 0.000 0.298 259 F C 2.627 178.438 175.800 0.018 0.000 1.088 259 F CA 0.649 58.615 58.000 -0.058 0.000 1.358 259 F CB -1.240 37.648 39.000 -0.187 0.000 1.040 259 F HN 0.260 nan 8.300 nan 0.000 0.505 260 A N -0.286 122.602 122.820 0.112 0.000 1.930 260 A HA -0.025 4.296 4.320 0.001 0.000 0.215 260 A C 2.391 180.086 177.584 0.185 0.000 1.176 260 A CA 1.381 53.426 52.037 0.013 0.000 0.632 260 A CB -1.063 17.790 19.000 -0.244 0.000 0.819 260 A HN 0.128 nan 8.150 nan 0.000 0.445 261 V N -1.221 118.790 119.914 0.161 0.000 2.295 261 V HA -0.296 3.825 4.120 0.001 0.000 0.246 261 V C 2.348 178.575 176.094 0.222 0.000 1.049 261 V CA 2.156 64.583 62.300 0.211 0.000 1.024 261 V CB -1.078 30.865 31.823 0.199 0.000 0.648 261 V HN 0.711 nan 8.190 nan 0.000 0.447 262 Y N 1.747 122.116 120.300 0.115 0.000 2.165 262 Y HA -0.283 4.268 4.550 0.001 0.000 0.286 262 Y C 2.524 178.482 175.900 0.097 0.000 1.155 262 Y CA 2.231 60.388 58.100 0.095 0.000 1.164 262 Y CB -0.263 38.267 38.460 0.118 0.000 0.978 262 Y HN 0.293 nan 8.280 nan 0.000 0.513 263 N N 0.235 119.073 118.700 0.230 0.000 2.142 263 N HA -0.137 4.604 4.740 0.001 0.000 0.186 263 N C 1.950 177.462 175.510 0.005 0.000 1.023 263 N CA 1.466 54.601 53.050 0.141 0.000 0.852 263 N CB -0.765 37.913 38.487 0.318 0.000 0.998 263 N HN 0.524 nan 8.380 nan 0.000 0.424 264 A N 0.201 123.064 122.820 0.072 0.000 1.873 264 A HA -0.081 4.240 4.320 0.001 0.000 0.215 264 A C 2.340 179.874 177.584 -0.083 0.000 1.186 264 A CA 1.874 53.899 52.037 -0.019 0.000 0.616 264 A CB -1.066 17.960 19.000 0.043 0.000 0.823 264 A HN 0.287 nan 8.150 nan 0.000 0.442 265 T N -0.141 114.382 114.554 -0.052 0.000 2.708 265 T HA -0.153 4.198 4.350 0.001 0.000 0.266 265 T C 2.061 176.628 174.700 -0.222 0.000 1.037 265 T CA 1.877 63.922 62.100 -0.091 0.000 1.146 265 T CB -0.190 68.657 68.868 -0.035 0.000 0.865 265 T HN 0.465 nan 8.240 nan 0.000 0.435 266 K N 1.306 121.504 120.400 -0.337 0.000 2.026 266 K HA -0.117 4.204 4.320 0.001 0.000 0.208 266 K C 2.254 178.697 176.600 -0.261 0.000 1.048 266 K CA 1.610 57.682 56.287 -0.359 0.000 0.929 266 K CB -0.353 31.850 32.500 -0.495 0.000 0.713 266 K HN 0.226 nan 8.250 nan 0.000 0.439 267 E N -0.118 119.937 120.200 -0.241 0.000 2.072 267 E HA -0.041 4.309 4.350 0.001 0.000 0.191 267 E C 1.676 178.027 176.600 -0.414 0.000 0.985 267 E CA 1.452 57.702 56.400 -0.251 0.000 0.801 267 E CB -0.436 29.146 29.700 -0.197 0.000 0.750 267 E HN 0.323 nan 8.360 nan 0.000 0.452 268 A N 1.185 123.721 122.820 -0.473 0.000 1.883 268 A HA -0.222 4.099 4.320 0.001 0.000 0.217 268 A C 2.323 179.531 177.584 -0.625 0.000 1.186 268 A CA 1.772 53.328 52.037 -0.803 0.000 0.624 268 A CB -0.642 18.098 19.000 -0.433 0.000 0.822 268 A HN 0.221 nan 8.150 nan 0.000 0.444 269 R N -0.510 119.782 120.500 -0.347 0.000 2.073 269 R HA -0.154 4.187 4.340 0.001 0.000 0.234 269 R C 2.491 178.658 176.300 -0.221 0.000 1.134 269 R CA 1.708 57.667 56.100 -0.235 0.000 0.952 269 R CB -0.375 29.823 30.300 -0.169 0.000 0.850 269 R HN 0.605 nan 8.270 nan 0.000 0.433 270 R N 0.419 120.783 120.500 -0.227 0.000 2.083 270 R HA -0.154 4.187 4.340 0.001 0.000 0.237 270 R C 2.328 178.532 176.300 -0.161 0.000 1.137 270 R CA 1.888 57.889 56.100 -0.164 0.000 0.951 270 R CB -0.091 30.123 30.300 -0.144 0.000 0.851 270 R HN 0.240 nan 8.270 nan 0.000 0.434 271 R N -0.289 120.055 120.500 -0.260 0.000 2.073 271 R HA 0.008 4.349 4.340 0.001 0.000 0.229 271 R C 2.421 178.727 176.300 0.010 0.000 1.120 271 R CA 1.005 57.019 56.100 -0.144 0.000 0.967 271 R CB -0.368 29.831 30.300 -0.168 0.000 0.862 271 R HN 0.246 nan 8.270 nan 0.000 0.436 272 A N 1.181 123.954 122.820 -0.079 0.000 1.873 272 A HA -0.169 4.152 4.320 0.001 0.000 0.218 272 A C 2.406 180.013 177.584 0.038 0.000 1.193 272 A CA 1.858 53.970 52.037 0.125 0.000 0.629 272 A CB -0.768 18.269 19.000 0.062 0.000 0.826 272 A HN 0.119 nan 8.150 nan 0.000 0.447 273 V N -0.395 119.502 119.914 -0.029 0.000 2.343 273 V HA -0.209 3.912 4.120 0.001 0.000 0.247 273 V C 3.016 179.100 176.094 -0.017 0.000 1.051 273 V CA 1.980 64.263 62.300 -0.029 0.000 1.036 273 V CB -1.237 30.557 31.823 -0.047 0.000 0.654 273 V HN 0.640 nan 8.190 nan 0.000 0.451 274 A N -0.341 122.470 122.820 -0.014 0.000 1.929 274 A HA -0.158 4.163 4.320 0.001 0.000 0.216 274 A C 2.082 179.672 177.584 0.010 0.000 1.176 274 A CA 1.662 53.696 52.037 -0.006 0.000 0.628 274 A CB -0.259 18.735 19.000 -0.009 0.000 0.816 274 A HN 0.639 nan 8.150 nan 0.000 0.444 275 E N -1.318 118.904 120.200 0.037 0.000 2.489 275 E HA 0.107 4.458 4.350 0.001 0.000 0.204 275 E C -0.604 176.020 176.600 0.039 0.000 1.006 275 E CA -0.109 56.319 56.400 0.046 0.000 0.936 275 E CB 0.067 29.818 29.700 0.085 0.000 1.002 275 E HN 0.669 nan 8.360 nan 0.000 0.488 276 N N 2.396 121.118 118.700 0.037 0.000 2.708 276 N HA -0.215 4.526 4.740 0.001 0.000 0.255 276 N C -0.988 174.545 175.510 0.039 0.000 1.046 276 N CA 0.616 53.680 53.050 0.024 0.000 0.715 276 N CB -0.790 37.696 38.487 -0.002 0.000 0.895 276 N HN 0.342 nan 8.380 nan 0.000 0.545 277 Q N -1.553 118.292 119.800 0.075 0.000 2.379 277 Q HA 0.697 5.038 4.340 0.001 0.000 0.278 277 Q C -3.251 172.782 176.000 0.055 0.000 1.068 277 Q CA -2.058 53.765 55.803 0.033 0.000 0.816 277 Q CB 3.040 31.762 28.738 -0.026 0.000 1.387 277 Q HN -0.131 nan 8.270 nan 0.000 0.413 278 P HA 0.295 nan 4.420 nan 0.000 0.277 278 P C -1.276 175.937 177.300 -0.145 0.000 1.240 278 P CA -0.129 62.975 63.100 0.006 0.000 0.798 278 P CB 0.463 32.224 31.700 0.102 0.000 0.979 279 F N 0.584 120.515 119.950 -0.032 0.000 2.576 279 F HA 0.474 5.002 4.527 0.001 0.000 0.313 279 F C -0.178 175.626 175.800 0.006 0.000 1.078 279 F CA -0.920 57.062 58.000 -0.031 0.000 0.921 279 F CB 1.878 40.839 39.000 -0.064 0.000 1.232 279 F HN 0.055 nan 8.300 nan 0.000 0.459 280 L N 4.599 125.877 121.223 0.091 0.000 2.325 280 L HA 0.674 5.015 4.340 0.001 0.000 0.281 280 L C -1.303 175.535 176.870 -0.053 0.000 1.004 280 L CA -0.331 54.518 54.840 0.014 0.000 0.823 280 L CB 0.938 42.911 42.059 -0.144 0.000 1.236 280 L HN 0.465 nan 8.230 nan 0.000 0.415 281 I N 4.476 124.953 120.570 -0.155 0.000 2.362 281 I HA 0.390 4.560 4.170 0.001 0.000 0.289 281 I C -0.287 175.526 176.117 -0.507 0.000 0.994 281 I CA -0.451 60.639 61.300 -0.350 0.000 1.158 281 I CB 1.728 39.419 38.000 -0.516 0.000 1.315 281 I HN 0.631 nan 8.210 nan 0.000 0.451 282 E N 6.043 126.032 120.200 -0.353 0.000 2.092 282 E HA 0.603 4.954 4.350 0.001 0.000 0.271 282 E C -0.956 175.465 176.600 -0.297 0.000 0.919 282 E CA -0.700 55.514 56.400 -0.310 0.000 0.760 282 E CB 1.338 30.939 29.700 -0.166 0.000 1.106 282 E HN 0.728 nan 8.360 nan 0.000 0.408 283 A N 6.308 128.925 122.820 -0.339 0.000 2.260 283 A HA 0.436 4.757 4.320 0.001 0.000 0.308 283 A C -0.196 177.336 177.584 -0.087 0.000 1.254 283 A CA -0.742 51.187 52.037 -0.181 0.000 0.874 283 A CB 0.489 19.442 19.000 -0.077 0.000 1.153 283 A HN 0.635 nan 8.150 nan 0.000 0.527 284 M N 3.096 122.644 119.600 -0.088 0.000 2.180 284 M HA 0.390 4.871 4.480 0.001 0.000 0.358 284 M C 0.441 176.645 176.300 -0.160 0.000 1.233 284 M CA 0.149 55.389 55.300 -0.100 0.000 1.114 284 M CB 0.172 32.710 32.600 -0.103 0.000 1.594 284 M HN 0.853 nan 8.290 nan 0.000 0.467 285 T N -0.281 114.174 114.554 -0.165 0.000 2.778 285 T HA 0.741 5.091 4.350 0.001 0.000 0.293 285 T C -1.091 173.460 174.700 -0.249 0.000 1.144 285 T CA -0.728 61.234 62.100 -0.229 0.000 1.010 285 T CB 1.344 70.182 68.868 -0.050 0.000 1.325 285 T HN 0.399 nan 8.240 nan 0.000 0.515 286 Y N 0.057 120.397 120.300 0.066 0.000 2.420 286 Y HA 0.641 5.192 4.550 0.001 0.000 0.334 286 Y C 1.177 177.136 175.900 0.099 0.000 1.094 286 Y CA -1.420 56.732 58.100 0.086 0.000 1.126 286 Y CB 1.175 39.677 38.460 0.070 0.000 1.217 286 Y HN 0.650 nan 8.280 nan 0.000 0.462 314 H N 3.952 123.109 119.070 0.145 0.000 2.917 314 H HA 0.117 4.674 4.556 0.001 0.000 0.272 314 H C -2.504 172.877 175.328 0.088 0.000 1.228 314 H CA -0.686 55.438 56.048 0.126 0.000 1.614 314 H CB 1.635 31.446 29.762 0.082 0.000 1.959 314 H HN 0.124 nan 8.280 nan 0.000 0.500 315 P HA -0.053 nan 4.420 nan 0.000 0.216 315 P C 1.739 179.103 177.300 0.106 0.000 1.150 315 P CA 0.970 64.042 63.100 -0.046 0.000 0.837 315 P CB 0.693 32.314 31.700 -0.131 0.000 0.786 316 I N 0.567 121.338 120.570 0.334 0.000 2.233 316 I HA -0.200 3.970 4.170 0.001 0.000 0.243 316 I C 2.555 178.804 176.117 0.219 0.000 1.093 316 I CA 1.907 63.375 61.300 0.280 0.000 1.380 316 I CB -0.636 37.514 38.000 0.250 0.000 1.067 316 I HN 0.024 nan 8.210 nan 0.000 0.413 317 S N 0.507 116.315 115.700 0.179 0.000 2.423 317 S HA -0.174 4.297 4.470 0.001 0.000 0.231 317 S C 2.030 176.550 174.600 -0.132 0.000 1.014 317 S CA 0.669 58.851 58.200 -0.030 0.000 0.965 317 S CB -0.448 62.744 63.200 -0.014 0.000 0.785 317 S HN 0.376 nan 8.310 nan 0.000 0.495 318 R N 0.568 121.115 120.500 0.078 0.000 2.066 318 R HA 0.050 4.390 4.340 0.001 0.000 0.232 318 R C 2.314 178.648 176.300 0.056 0.000 1.131 318 R CA 1.191 57.375 56.100 0.140 0.000 0.955 318 R CB -0.459 29.902 30.300 0.101 0.000 0.851 318 R HN 0.415 nan 8.270 nan 0.000 0.432 319 L N 1.494 122.710 121.223 -0.011 0.000 2.083 319 L HA -0.149 4.192 4.340 0.001 0.000 0.209 319 L C 2.486 179.313 176.870 -0.072 0.000 1.083 319 L CA 1.698 56.505 54.840 -0.055 0.000 0.752 319 L CB -0.570 41.451 42.059 -0.063 0.000 0.899 319 L HN 0.137 nan 8.230 nan 0.000 0.433 320 R N -1.442 118.975 120.500 -0.139 0.000 2.094 320 R HA -0.223 4.118 4.340 0.001 0.000 0.239 320 R C 2.326 178.538 176.300 -0.148 0.000 1.137 320 R CA 1.921 57.846 56.100 -0.292 0.000 0.943 320 R CB -0.440 29.735 30.300 -0.208 0.000 0.850 320 R HN 0.543 nan 8.270 nan 0.000 0.433 321 H N -1.183 117.906 119.070 0.032 0.000 2.422 321 H HA -0.187 4.370 4.556 0.001 0.000 0.298 321 H C 1.814 177.156 175.328 0.024 0.000 1.098 321 H CA 1.629 57.697 56.048 0.033 0.000 1.315 321 H CB -0.610 29.181 29.762 0.047 0.000 1.382 321 H HN 0.381 nan 8.280 nan 0.000 0.523 322 Y N 1.632 121.956 120.300 0.041 0.000 2.145 322 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 322 Y C 2.509 178.353 175.900 -0.094 0.000 1.145 322 Y CA 1.036 59.126 58.100 -0.017 0.000 1.148 322 Y CB -0.547 37.922 38.460 0.015 0.000 0.981 322 Y HN 0.001 nan 8.280 nan 0.000 0.507 323 L N -0.465 120.708 121.223 -0.083 0.000 2.042 323 L HA -0.280 4.060 4.340 0.001 0.000 0.210 323 L C 2.432 179.227 176.870 -0.124 0.000 1.076 323 L CA 1.535 56.306 54.840 -0.116 0.000 0.749 323 L CB -0.815 41.158 42.059 -0.143 0.000 0.893 323 L HN 0.304 nan 8.230 nan 0.000 0.432 324 L N -0.319 120.877 121.223 -0.046 0.000 2.046 324 L HA -0.207 4.134 4.340 0.001 0.000 0.208 324 L C 2.863 179.662 176.870 -0.117 0.000 1.077 324 L CA 1.668 56.505 54.840 -0.006 0.000 0.747 324 L CB -0.717 41.378 42.059 0.060 0.000 0.896 324 L HN 0.386 nan 8.230 nan 0.000 0.432 325 S N -1.254 114.323 115.700 -0.205 0.000 2.453 325 S HA -0.136 4.335 4.470 0.001 0.000 0.231 325 S C 1.857 176.234 174.600 -0.373 0.000 1.005 325 S CA 0.494 58.552 58.200 -0.238 0.000 0.949 325 S CB -0.164 62.918 63.200 -0.197 0.000 0.774 325 S HN 0.388 nan 8.310 nan 0.000 0.510 326 Q N 0.787 120.199 119.800 -0.647 0.000 2.432 326 Q HA 0.233 4.574 4.340 0.001 0.000 0.205 326 Q C 1.495 177.154 176.000 -0.567 0.000 0.945 326 Q CA 0.733 55.997 55.803 -0.898 0.000 0.924 326 Q CB -0.437 27.111 28.738 -1.984 0.000 1.016 326 Q HN 0.827 nan 8.270 nan 0.000 0.503 327 G N 0.154 108.795 108.800 -0.265 0.000 2.160 327 G HA2 -0.187 3.774 3.960 0.001 0.000 0.244 327 G HA3 -0.187 3.774 3.960 0.001 0.000 0.244 327 G C 0.033 175.085 174.900 0.253 0.000 1.022 327 G CA 0.288 45.391 45.100 0.006 0.000 0.741 327 G HN 0.301 nan 8.290 nan 0.000 0.508 328 W N -0.823 120.492 121.300 0.025 0.000 3.220 328 W HA 0.563 5.224 4.660 0.002 0.000 0.328 328 W C 1.034 177.702 176.519 0.247 0.000 1.205 328 W CA -1.071 56.326 57.345 0.086 0.000 1.773 328 W CB -0.277 29.207 29.460 0.040 0.000 1.086 328 W HN 0.377 nan 8.180 nan 0.000 0.622 329 W N 1.428 122.789 121.300 0.101 0.000 2.989 329 W HA 0.309 4.969 4.660 0.001 0.000 0.344 329 W C -1.605 174.915 176.519 0.002 0.000 1.233 329 W CA -0.618 56.736 57.345 0.015 0.000 1.187 329 W CB 1.539 30.950 29.460 -0.082 0.000 1.443 329 W HN -0.117 nan 8.180 nan 0.000 0.573 330 D N -0.484 119.729 120.400 -0.313 0.000 2.725 330 D HA 0.102 4.743 4.640 0.001 0.000 0.292 330 D C 0.322 176.424 176.300 -0.330 0.000 1.288 330 D CA -0.439 53.439 54.000 -0.203 0.000 0.784 330 D CB 0.646 41.367 40.800 -0.131 0.000 1.308 330 D HN 0.225 nan 8.370 nan 0.000 0.429 331 E N -0.184 119.929 120.200 -0.144 0.000 2.070 331 E HA -0.185 4.165 4.350 0.001 0.000 0.197 331 E C 1.362 177.881 176.600 -0.135 0.000 1.004 331 E CA 1.284 57.629 56.400 -0.093 0.000 0.805 331 E CB 0.064 29.741 29.700 -0.039 0.000 0.744 331 E HN 0.497 nan 8.360 nan 0.000 0.451 332 E N 0.606 120.711 120.200 -0.158 0.000 2.077 332 E HA -0.185 4.166 4.350 0.001 0.000 0.193 332 E C 2.143 178.610 176.600 -0.222 0.000 0.989 332 E CA 0.889 57.201 56.400 -0.146 0.000 0.800 332 E CB -0.159 29.466 29.700 -0.125 0.000 0.746 332 E HN 0.402 nan 8.360 nan 0.000 0.452 333 Q N 0.141 119.678 119.800 -0.440 0.000 2.167 333 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 333 Q C 2.079 177.735 176.000 -0.573 0.000 0.970 333 Q CA 1.362 56.763 55.803 -0.671 0.000 0.855 333 Q CB -0.018 27.975 28.738 -1.241 0.000 0.911 333 Q HN 0.169 nan 8.270 nan 0.000 0.438 334 E N 1.174 121.097 120.200 -0.463 0.000 2.072 334 E HA -0.146 4.204 4.350 0.001 0.000 0.190 334 E C 1.510 178.243 176.600 0.223 0.000 0.982 334 E CA 1.237 57.736 56.400 0.165 0.000 0.803 334 E CB 0.173 30.042 29.700 0.282 0.000 0.755 334 E HN 0.138 nan 8.360 nan 0.000 0.453 335 K N 0.153 120.595 120.400 0.069 0.000 2.057 335 K HA -0.043 4.277 4.320 0.001 0.000 0.206 335 K C 2.239 178.879 176.600 0.066 0.000 1.050 335 K CA 1.103 57.425 56.287 0.059 0.000 0.935 335 K CB -0.227 32.281 32.500 0.013 0.000 0.715 335 K HN 0.201 nan 8.250 nan 0.000 0.439 336 A N 1.530 124.384 122.820 0.057 0.000 1.902 336 A HA -0.198 4.123 4.320 0.001 0.000 0.217 336 A C 1.932 179.633 177.584 0.195 0.000 1.181 336 A CA 1.216 53.305 52.037 0.086 0.000 0.623 336 A CB -0.939 18.097 19.000 0.059 0.000 0.818 336 A HN 0.669 nan 8.150 nan 0.000 0.443 337 W N 0.516 121.875 121.300 0.099 0.000 2.418 337 W HA -0.114 4.547 4.660 0.001 0.000 0.292 337 W C 2.184 178.786 176.519 0.138 0.000 1.213 337 W CA 1.188 58.645 57.345 0.187 0.000 1.283 337 W CB -0.207 29.507 29.460 0.422 0.000 1.119 337 W HN 0.302 nan 8.180 nan 0.000 0.542 338 R N 0.609 121.115 120.500 0.010 0.000 2.091 338 R HA -0.182 4.159 4.340 0.001 0.000 0.238 338 R C 2.381 178.563 176.300 -0.198 0.000 1.136 338 R CA 1.906 57.914 56.100 -0.154 0.000 0.959 338 R CB -0.320 29.978 30.300 -0.003 0.000 0.856 338 R HN 0.124 nan 8.270 nan 0.000 0.437 339 K N 0.140 120.478 120.400 -0.103 0.000 2.057 339 K HA -0.195 4.126 4.320 0.001 0.000 0.206 339 K C 2.194 178.714 176.600 -0.134 0.000 1.050 339 K CA 1.226 57.455 56.287 -0.095 0.000 0.935 339 K CB -0.045 32.432 32.500 -0.039 0.000 0.715 339 K HN 0.219 nan 8.250 nan 0.000 0.439 340 Q N 0.623 120.338 119.800 -0.141 0.000 2.119 340 Q HA -0.127 4.213 4.340 0.001 0.000 0.201 340 Q C 1.914 177.738 176.000 -0.294 0.000 0.972 340 Q CA 1.800 57.522 55.803 -0.135 0.000 0.847 340 Q CB 0.130 28.875 28.738 0.011 0.000 0.903 340 Q HN 0.303 nan 8.270 nan 0.000 0.433 341 S N -0.050 115.286 115.700 -0.606 0.000 2.406 341 S HA -0.107 4.364 4.470 0.001 0.000 0.228 341 S C 1.915 176.309 174.600 -0.344 0.000 1.020 341 S CA 0.625 58.422 58.200 -0.671 0.000 0.965 341 S CB -0.315 62.202 63.200 -1.139 0.000 0.798 341 S HN 0.329 nan 8.310 nan 0.000 0.488 342 R N 1.349 121.680 120.500 -0.283 0.000 2.096 342 R HA 0.043 4.383 4.340 0.001 0.000 0.235 342 R C 2.518 178.738 176.300 -0.134 0.000 1.127 342 R CA 1.139 57.129 56.100 -0.183 0.000 0.968 342 R CB -0.113 30.096 30.300 -0.152 0.000 0.861 342 R HN 0.418 nan 8.270 nan 0.000 0.440 343 R N -0.069 120.358 120.500 -0.121 0.000 2.093 343 R HA 0.004 4.345 4.340 0.001 0.000 0.224 343 R C 2.332 178.599 176.300 -0.055 0.000 1.101 343 R CA 1.001 57.055 56.100 -0.076 0.000 0.979 343 R CB -0.011 30.253 30.300 -0.060 0.000 0.877 343 R HN 0.131 nan 8.270 nan 0.000 0.441 344 K N 0.304 120.663 120.400 -0.068 0.000 2.044 344 K HA -0.148 4.173 4.320 0.001 0.000 0.210 344 K C 2.028 178.617 176.600 -0.019 0.000 1.049 344 K CA 1.585 57.850 56.287 -0.036 0.000 0.927 344 K CB -0.198 32.279 32.500 -0.039 0.000 0.713 344 K HN 0.012 nan 8.250 nan 0.000 0.443 345 V N 1.338 121.225 119.914 -0.044 0.000 2.343 345 V HA -0.257 3.864 4.120 0.001 0.000 0.247 345 V C 2.338 178.451 176.094 0.031 0.000 1.051 345 V CA 1.474 63.767 62.300 -0.012 0.000 1.036 345 V CB -0.295 31.492 31.823 -0.059 0.000 0.654 345 V HN 0.355 nan 8.190 nan 0.000 0.451 346 M N -0.641 118.952 119.600 -0.012 0.000 2.200 346 M HA -0.104 4.377 4.480 0.001 0.000 0.265 346 M C 2.139 178.490 176.300 0.085 0.000 1.066 346 M CA 1.405 56.718 55.300 0.022 0.000 1.127 346 M CB -1.152 31.420 32.600 -0.046 0.000 1.379 346 M HN 0.449 nan 8.290 nan 0.000 0.420 347 E N 0.428 120.649 120.200 0.036 0.000 2.085 347 E HA -0.164 4.187 4.350 0.001 0.000 0.194 347 E C 2.050 178.672 176.600 0.036 0.000 0.994 347 E CA 1.536 57.952 56.400 0.028 0.000 0.801 347 E CB -0.178 29.526 29.700 0.006 0.000 0.743 347 E HN 0.516 nan 8.360 nan 0.000 0.453 348 A N 0.662 123.515 122.820 0.055 0.000 1.929 348 A HA -0.121 4.199 4.320 0.001 0.000 0.216 348 A C 1.944 179.563 177.584 0.058 0.000 1.176 348 A CA 0.712 52.776 52.037 0.045 0.000 0.628 348 A CB -0.602 18.436 19.000 0.063 0.000 0.816 348 A HN 0.308 nan 8.150 nan 0.000 0.444 349 F N 1.050 120.977 119.950 -0.038 0.000 2.075 349 F HA -0.179 4.349 4.527 0.001 0.000 0.297 349 F C 2.234 177.955 175.800 -0.132 0.000 1.113 349 F CA 2.337 60.306 58.000 -0.052 0.000 1.218 349 F CB -0.221 38.763 39.000 -0.027 0.000 0.984 349 F HN 0.341 nan 8.300 nan 0.000 0.472 350 E N -0.501 119.740 120.200 0.068 0.000 2.077 350 E HA -0.230 4.121 4.350 0.001 0.000 0.193 350 E C 2.191 178.673 176.600 -0.197 0.000 0.989 350 E CA 1.134 57.494 56.400 -0.065 0.000 0.800 350 E CB -0.196 29.532 29.700 0.047 0.000 0.746 350 E HN 0.458 nan 8.360 nan 0.000 0.452 351 Q N 0.080 119.793 119.800 -0.145 0.000 2.124 351 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 351 Q C 2.179 178.038 176.000 -0.235 0.000 0.977 351 Q CA 1.338 57.048 55.803 -0.154 0.000 0.850 351 Q CB -0.338 28.344 28.738 -0.094 0.000 0.901 351 Q HN 0.262 nan 8.270 nan 0.000 0.429 352 A N 1.116 123.745 122.820 -0.319 0.000 1.902 352 A HA -0.186 4.134 4.320 0.001 0.000 0.217 352 A C 1.973 179.142 177.584 -0.690 0.000 1.181 352 A CA 1.376 53.158 52.037 -0.424 0.000 0.623 352 A CB -0.410 18.338 19.000 -0.420 0.000 0.818 352 A HN 0.343 nan 8.150 nan 0.000 0.443 353 E N -0.813 118.840 120.200 -0.911 0.000 2.204 353 E HA -0.120 4.231 4.350 0.001 0.000 0.194 353 E C 2.094 178.416 176.600 -0.464 0.000 0.989 353 E CA 0.682 56.533 56.400 -0.915 0.000 0.824 353 E CB -0.031 29.179 29.700 -0.817 0.000 0.756 353 E HN 0.545 nan 8.360 nan 0.000 0.477 354 R N 0.417 120.712 120.500 -0.343 0.000 2.254 354 R HA 0.094 4.435 4.340 0.001 0.000 0.195 354 R C 0.490 176.686 176.300 -0.172 0.000 0.957 354 R CA 0.132 56.104 56.100 -0.212 0.000 1.024 354 R CB 0.322 30.526 30.300 -0.160 0.000 0.952 354 R HN -0.100 nan 8.270 nan 0.000 0.484 355 K N 2.053 122.340 120.400 -0.188 0.000 2.295 355 K HA 0.126 4.447 4.320 0.001 0.000 0.270 355 K C -2.186 174.338 176.600 -0.127 0.000 1.011 355 K CA -1.557 54.651 56.287 -0.132 0.000 0.953 355 K CB 0.349 32.778 32.500 -0.118 0.000 0.956 355 K HN -0.086 nan 8.250 nan 0.000 0.477 356 P HA 0.046 nan 4.420 nan 0.000 0.272 356 P C -0.861 176.354 177.300 -0.142 0.000 1.240 356 P CA -0.222 62.819 63.100 -0.099 0.000 0.791 356 P CB 0.653 32.330 31.700 -0.039 0.000 0.978 357 K N 0.822 121.058 120.400 -0.273 0.000 2.098 357 K HA 0.447 4.767 4.320 0.001 0.000 0.244 357 K C -2.182 174.351 176.600 -0.111 0.000 1.014 357 K CA -2.037 54.054 56.287 -0.327 0.000 0.917 357 K CB -0.789 31.183 32.500 -0.880 0.000 1.072 357 K HN 0.309 nan 8.250 nan 0.000 0.477 358 P HA 0.025 nan 4.420 nan 0.000 0.274 358 P C -0.195 177.259 177.300 0.257 0.000 1.256 358 P CA -0.454 62.719 63.100 0.122 0.000 0.795 358 P CB 0.343 32.112 31.700 0.114 0.000 1.038 359 N N 1.614 120.428 118.700 0.190 0.000 2.454 359 N HA -0.009 4.732 4.740 0.001 0.000 0.260 359 N C -1.523 174.099 175.510 0.188 0.000 1.218 359 N CA -1.123 52.042 53.050 0.193 0.000 0.904 359 N CB 0.002 38.562 38.487 0.122 0.000 1.065 359 N HN 0.159 nan 8.380 nan 0.000 0.462 360 P HA -0.097 nan 4.420 nan 0.000 0.220 360 P C 0.729 178.113 177.300 0.141 0.000 1.144 360 P CA 0.862 63.998 63.100 0.059 0.000 0.800 360 P CB 0.269 31.922 31.700 -0.077 0.000 0.772 361 N N -0.694 118.104 118.700 0.163 0.000 2.334 361 N HA -0.119 4.622 4.740 0.001 0.000 0.187 361 N C 1.373 177.033 175.510 0.250 0.000 1.016 361 N CA 0.938 54.122 53.050 0.223 0.000 0.879 361 N CB -0.603 37.959 38.487 0.125 0.000 0.965 361 N HN 0.278 nan 8.380 nan 0.000 0.438 362 L N 0.760 122.078 121.223 0.158 0.000 2.599 362 L HA 0.021 4.362 4.340 0.001 0.000 0.230 362 L C 1.778 178.681 176.870 0.055 0.000 1.141 362 L CA -0.005 54.904 54.840 0.115 0.000 0.877 362 L CB -0.198 41.919 42.059 0.097 0.000 1.009 362 L HN 0.140 nan 8.230 nan 0.000 0.447 363 L N -3.520 117.691 121.223 -0.020 0.000 2.376 363 L HA -0.005 4.336 4.340 0.001 0.000 0.219 363 L C 1.601 178.269 176.870 -0.338 0.000 1.133 363 L CA 1.695 56.394 54.840 -0.234 0.000 0.816 363 L CB -0.611 41.208 42.059 -0.400 0.000 0.933 363 L HN -0.044 nan 8.230 nan 0.000 0.449 364 F N -0.075 119.884 119.950 0.016 0.000 2.717 364 F HA 0.311 4.838 4.527 0.001 0.000 0.295 364 F C 1.605 177.423 175.800 0.030 0.000 1.117 364 F CA 0.028 58.040 58.000 0.019 0.000 1.361 364 F CB -0.259 38.752 39.000 0.018 0.000 1.112 364 F HN 0.161 nan 8.300 nan 0.000 0.594 365 S N -0.822 114.980 115.700 0.170 0.000 2.672 365 S HA 0.309 4.779 4.470 0.001 0.000 0.276 365 S C 0.189 174.835 174.600 0.077 0.000 1.207 365 S CA -0.508 57.767 58.200 0.126 0.000 1.002 365 S CB 1.388 64.652 63.200 0.107 0.000 0.998 365 S HN 0.294 nan 8.310 nan 0.000 0.542 366 D N -0.953 119.491 120.400 0.073 0.000 3.028 366 D HA -0.145 4.496 4.640 0.001 0.000 0.207 366 D C 0.968 177.266 176.300 -0.002 0.000 1.100 366 D CA 0.960 54.985 54.000 0.042 0.000 0.995 366 D CB -1.933 38.884 40.800 0.029 0.000 1.108 366 D HN 0.320 nan 8.370 nan 0.000 0.421 367 V N -0.733 119.177 119.914 -0.007 0.000 2.237 367 V HA -0.178 3.943 4.120 0.001 0.000 0.245 367 V C 1.272 177.171 176.094 -0.326 0.000 1.046 367 V CA 1.803 64.021 62.300 -0.137 0.000 1.007 367 V CB -0.280 31.502 31.823 -0.068 0.000 0.638 367 V HN 0.222 nan 8.190 nan 0.000 0.445 368 Y N -1.372 118.950 120.300 0.036 0.000 2.596 368 Y HA 0.310 4.861 4.550 0.001 0.000 0.326 368 Y C 1.472 177.392 175.900 0.033 0.000 1.167 368 Y CA -0.475 57.644 58.100 0.032 0.000 1.246 368 Y CB 0.727 39.205 38.460 0.030 0.000 1.347 368 Y HN -0.127 nan 8.280 nan 0.000 0.515 369 Q N 0.410 120.329 119.800 0.198 0.000 2.020 369 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 369 Q C 0.479 176.545 176.000 0.111 0.000 0.982 369 Q CA 1.452 57.325 55.803 0.117 0.000 0.838 369 Q CB -0.032 28.761 28.738 0.092 0.000 0.899 369 Q HN 0.744 nan 8.270 nan 0.000 0.423 370 E N 0.381 120.650 120.200 0.115 0.000 2.351 370 E HA 0.087 4.438 4.350 0.001 0.000 0.255 370 E C -0.756 175.915 176.600 0.118 0.000 1.188 370 E CA -0.372 56.080 56.400 0.086 0.000 0.940 370 E CB 0.514 30.242 29.700 0.046 0.000 1.094 370 E HN 0.163 nan 8.360 nan 0.000 0.474 371 M N 1.616 121.266 119.600 0.084 0.000 2.055 371 M HA 0.334 4.815 4.480 0.001 0.000 0.347 371 M C -2.484 173.844 176.300 0.048 0.000 1.123 371 M CA -2.018 53.339 55.300 0.095 0.000 1.035 371 M CB 1.120 33.760 32.600 0.068 0.000 1.484 371 M HN 0.203 nan 8.290 nan 0.000 0.428 372 P HA 0.112 nan 4.420 nan 0.000 0.267 372 P C -0.076 177.219 177.300 -0.009 0.000 1.200 372 P CA 0.038 63.117 63.100 -0.034 0.000 0.772 372 P CB 0.625 32.277 31.700 -0.081 0.000 0.855 373 A N 2.436 125.241 122.820 -0.025 0.000 1.902 373 A HA -0.227 4.094 4.320 0.001 0.000 0.217 373 A C 1.922 179.496 177.584 -0.017 0.000 1.181 373 A CA 1.362 53.386 52.037 -0.021 0.000 0.623 373 A CB -0.940 18.045 19.000 -0.024 0.000 0.818 373 A HN 0.550 nan 8.150 nan 0.000 0.443 374 Q N -1.134 118.660 119.800 -0.010 0.000 2.291 374 Q HA -0.124 4.217 4.340 0.001 0.000 0.206 374 Q C 1.934 177.946 176.000 0.019 0.000 0.976 374 Q CA 1.082 56.885 55.803 0.001 0.000 0.875 374 Q CB -0.347 28.396 28.738 0.007 0.000 0.927 374 Q HN 0.596 nan 8.270 nan 0.000 0.450 375 L N 0.365 121.613 121.223 0.041 0.000 2.162 375 L HA -0.027 4.313 4.340 0.001 0.000 0.205 375 L C 2.444 179.303 176.870 -0.019 0.000 1.086 375 L CA 1.364 56.253 54.840 0.081 0.000 0.778 375 L CB -0.336 41.825 42.059 0.170 0.000 0.928 375 L HN -0.011 nan 8.230 nan 0.000 0.446 376 R N -0.302 120.172 120.500 -0.043 0.000 2.091 376 R HA -0.233 4.107 4.340 0.001 0.000 0.238 376 R C 2.385 178.592 176.300 -0.155 0.000 1.136 376 R CA 1.831 57.863 56.100 -0.113 0.000 0.959 376 R CB -0.199 30.063 30.300 -0.063 0.000 0.856 376 R HN 0.285 nan 8.270 nan 0.000 0.437 377 K N 0.126 120.470 120.400 -0.095 0.000 2.147 377 K HA -0.205 4.115 4.320 0.001 0.000 0.205 377 K C 1.949 178.479 176.600 -0.118 0.000 1.049 377 K CA 1.676 57.911 56.287 -0.086 0.000 0.936 377 K CB 0.100 32.573 32.500 -0.045 0.000 0.722 377 K HN 0.349 nan 8.250 nan 0.000 0.446 378 Q N -0.133 119.587 119.800 -0.133 0.000 2.137 378 Q HA -0.156 4.185 4.340 0.001 0.000 0.198 378 Q C 2.131 177.874 176.000 -0.428 0.000 0.960 378 Q CA 1.073 56.801 55.803 -0.125 0.000 0.847 378 Q CB 0.044 28.830 28.738 0.080 0.000 0.915 378 Q HN 0.372 nan 8.270 nan 0.000 0.448 379 Q N 1.221 120.456 119.800 -0.943 0.000 2.077 379 Q HA -0.263 4.077 4.340 0.001 0.000 0.206 379 Q C 1.566 177.261 176.000 -0.509 0.000 0.989 379 Q CA 1.666 56.691 55.803 -1.297 0.000 0.853 379 Q CB 0.097 28.230 28.738 -1.007 0.000 0.907 379 Q HN 0.384 nan 8.270 nan 0.000 0.418 380 E N -0.239 119.774 120.200 -0.312 0.000 2.110 380 E HA -0.175 4.176 4.350 0.001 0.000 0.193 380 E C 2.128 178.664 176.600 -0.106 0.000 0.988 380 E CA 1.296 57.599 56.400 -0.163 0.000 0.804 380 E CB -0.038 29.593 29.700 -0.115 0.000 0.745 380 E HN 0.459 nan 8.360 nan 0.000 0.458 381 S N 0.832 116.471 115.700 -0.102 0.000 2.368 381 S HA -0.162 4.308 4.470 0.001 0.000 0.224 381 S C 2.075 176.675 174.600 0.000 0.000 1.029 381 S CA 0.798 58.977 58.200 -0.034 0.000 0.988 381 S CB -0.265 62.921 63.200 -0.023 0.000 0.838 381 S HN 0.211 nan 8.310 nan 0.000 0.462 382 L N 2.297 123.504 121.223 -0.027 0.000 2.017 382 L HA 0.116 4.457 4.340 0.001 0.000 0.208 382 L C 2.775 179.659 176.870 0.023 0.000 1.073 382 L CA 1.912 56.769 54.840 0.029 0.000 0.745 382 L CB -1.397 40.721 42.059 0.098 0.000 0.894 382 L HN 0.382 nan 8.230 nan 0.000 0.432 383 A N -0.352 122.450 122.820 -0.029 0.000 1.892 383 A HA -0.281 4.040 4.320 0.001 0.000 0.218 383 A C 2.451 180.035 177.584 -0.000 0.000 1.188 383 A CA 2.179 54.201 52.037 -0.024 0.000 0.631 383 A CB -0.661 18.312 19.000 -0.045 0.000 0.822 383 A HN 0.529 nan 8.150 nan 0.000 0.447 384 R N -2.023 118.487 120.500 0.015 0.000 2.081 384 R HA -0.172 4.168 4.340 0.001 0.000 0.235 384 R C 2.278 178.625 176.300 0.078 0.000 1.131 384 R CA 1.679 57.800 56.100 0.035 0.000 0.960 384 R CB -0.560 29.766 30.300 0.043 0.000 0.856 384 R HN 0.815 nan 8.270 nan 0.000 0.436 385 H N 0.838 119.927 119.070 0.032 0.000 2.352 385 H HA -0.064 4.492 4.556 0.001 0.000 0.299 385 H C 1.815 177.210 175.328 0.111 0.000 1.097 385 H CA 1.637 57.750 56.048 0.108 0.000 1.311 385 H CB -0.118 29.655 29.762 0.019 0.000 1.377 385 H HN 0.075 nan 8.280 nan 0.000 0.504 386 L N -0.263 120.941 121.223 -0.032 0.000 2.313 386 L HA -0.101 4.240 4.340 0.001 0.000 0.214 386 L C 2.414 179.243 176.870 -0.069 0.000 1.119 386 L CA 0.372 55.149 54.840 -0.105 0.000 0.809 386 L CB -0.290 41.699 42.059 -0.117 0.000 0.933 386 L HN 0.270 nan 8.230 nan 0.000 0.449 387 Q N -0.017 119.751 119.800 -0.053 0.000 2.061 387 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 387 Q C 2.264 178.201 176.000 -0.105 0.000 0.984 387 Q CA 2.188 57.954 55.803 -0.061 0.000 0.846 387 Q CB -0.608 28.102 28.738 -0.046 0.000 0.902 387 Q HN 0.423 nan 8.270 nan 0.000 0.421 388 T N -0.759 113.705 114.554 -0.151 0.000 2.894 388 T HA -0.040 4.311 4.350 0.001 0.000 0.258 388 T C 0.854 175.301 174.700 -0.421 0.000 1.043 388 T CA 0.931 62.836 62.100 -0.325 0.000 1.141 388 T CB -0.141 68.456 68.868 -0.452 0.000 0.873 388 T HN 0.256 nan 8.240 nan 0.000 0.449 389 Y N 0.547 120.756 120.300 -0.152 0.000 2.584 389 Y HA 0.437 4.988 4.550 0.001 0.000 0.254 389 Y C 2.154 178.111 175.900 0.095 0.000 1.177 389 Y CA -0.916 57.175 58.100 -0.015 0.000 1.216 389 Y CB -0.082 38.328 38.460 -0.083 0.000 1.172 389 Y HN 0.208 nan 8.280 nan 0.000 0.529 390 G N 0.921 109.777 108.800 0.094 0.000 2.462 390 G HA2 -0.304 3.656 3.960 0.001 0.000 0.220 390 G HA3 -0.304 3.656 3.960 0.001 0.000 0.220 390 G C 1.478 176.445 174.900 0.112 0.000 1.121 390 G CA 1.173 46.351 45.100 0.130 0.000 0.758 390 G HN 0.646 nan 8.290 nan 0.000 0.559 391 E N -0.153 120.005 120.200 -0.070 0.000 2.265 391 E HA -0.188 4.163 4.350 0.001 0.000 0.196 391 E C 1.446 177.906 176.600 -0.235 0.000 0.996 391 E CA 0.990 57.273 56.400 -0.195 0.000 0.832 391 E CB -0.406 29.104 29.700 -0.316 0.000 0.756 391 E HN 0.509 nan 8.360 nan 0.000 0.491 392 H N -0.945 118.174 119.070 0.081 0.000 2.539 392 H HA 0.160 4.716 4.556 0.001 0.000 0.269 392 H C -0.408 174.716 175.328 -0.341 0.000 0.980 392 H CA 0.291 56.272 56.048 -0.112 0.000 1.152 392 H CB -0.067 29.593 29.762 -0.169 0.000 1.407 392 H HN 0.196 nan 8.280 nan 0.000 0.564 393 Y N 0.885 121.226 120.300 0.068 0.000 2.509 393 Y HA 0.285 4.836 4.550 0.001 0.000 0.341 393 Y C -1.760 174.123 175.900 -0.028 0.000 1.038 393 Y CA -2.989 55.126 58.100 0.024 0.000 1.089 393 Y CB 1.341 39.804 38.460 0.004 0.000 1.241 393 Y HN -0.103 nan 8.280 nan 0.000 0.468 394 P HA 0.096 nan 4.420 nan 0.000 0.228 394 P C 0.437 177.720 177.300 -0.029 0.000 1.748 394 P CA 0.482 63.567 63.100 -0.025 0.000 0.909 394 P CB -0.208 31.555 31.700 0.105 0.000 1.882 395 L N 0.462 121.688 121.223 0.004 0.000 2.362 395 L HA -0.140 4.201 4.340 0.001 0.000 0.219 395 L C 1.942 178.859 176.870 0.078 0.000 1.134 395 L CA 1.059 55.929 54.840 0.050 0.000 0.807 395 L CB -0.486 41.591 42.059 0.029 0.000 0.927 395 L HN 0.171 nan 8.230 nan 0.000 0.447 396 D N -0.923 119.441 120.400 -0.061 0.000 2.178 396 D HA -0.241 4.399 4.640 0.001 0.000 0.201 396 D C 1.363 177.718 176.300 0.092 0.000 0.980 396 D CA 1.556 55.534 54.000 -0.037 0.000 0.842 396 D CB -0.408 40.329 40.800 -0.105 0.000 0.948 396 D HN 0.584 nan 8.370 nan 0.000 0.472 397 H N -1.481 117.697 119.070 0.180 0.000 2.575 397 H HA 0.208 4.765 4.556 0.001 0.000 0.267 397 H C -0.010 175.255 175.328 -0.105 0.000 0.966 397 H CA -0.520 55.539 56.048 0.018 0.000 1.165 397 H CB 0.217 29.941 29.762 -0.064 0.000 1.433 397 H HN -0.003 nan 8.280 nan 0.000 0.544 398 F N 1.408 121.427 119.950 0.114 0.000 2.450 398 F HA 0.157 4.684 4.527 0.001 0.000 0.332 398 F C 0.486 176.320 175.800 0.056 0.000 1.093 398 F CA -1.484 56.566 58.000 0.083 0.000 1.003 398 F CB 1.103 40.145 39.000 0.070 0.000 1.151 398 F HN -0.013 nan 8.300 nan 0.000 0.474 399 D N 2.403 122.916 120.400 0.189 0.000 2.390 399 D HA 0.354 4.995 4.640 0.001 0.000 0.236 399 D C 0.324 176.696 176.300 0.121 0.000 1.189 399 D CA 0.851 54.922 54.000 0.119 0.000 0.887 399 D CB 0.620 41.471 40.800 0.084 0.000 1.198 399 D HN 0.864 nan 8.370 nan 0.000 0.444 400 K N 0.000 120.448 120.400 0.079 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.324 56.287 0.061 0.000 0.838 400 K CB 0.000 32.531 32.500 0.052 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543