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 3flw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NXTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.635 176.600 0.058 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 R N 3.891 124.439 120.500 0.080 0.000 2.370 5 R HA 0.255 4.603 4.340 0.013 0.000 0.309 5 R C -1.853 174.519 176.300 0.121 0.000 1.059 5 R CA -0.968 55.211 56.100 0.131 0.000 0.981 5 R CB 0.387 30.776 30.300 0.148 0.000 0.972 5 R HN 0.294 nan 8.270 nan 0.000 0.437 6 P HA 0.052 nan 4.420 nan 0.000 0.272 6 P C -0.762 176.603 177.300 0.109 0.000 1.240 6 P CA -0.247 62.854 63.100 0.001 0.000 0.791 6 P CB 0.578 32.158 31.700 -0.199 0.000 0.978 7 T N 1.519 116.101 114.554 0.045 0.000 2.869 7 T HA 0.328 4.686 4.350 0.013 0.000 0.295 7 T C -0.049 174.711 174.700 0.100 0.000 0.987 7 T CA 0.308 62.492 62.100 0.141 0.000 1.109 7 T CB -0.248 68.668 68.868 0.081 0.000 0.932 7 T HN 0.111 nan 8.240 nan 0.000 0.518 8 F N 2.623 122.590 119.950 0.029 0.000 2.425 8 F HA 0.528 5.062 4.527 0.013 0.000 0.331 8 F C 0.116 175.990 175.800 0.124 0.000 1.085 8 F CA -1.351 56.662 58.000 0.022 0.000 1.028 8 F CB 0.958 39.943 39.000 -0.026 0.000 1.177 8 F HN 0.575 nan 8.300 nan 0.000 0.487 9 Y N -0.181 120.197 120.300 0.129 0.000 2.524 9 Y HA 0.819 5.377 4.550 0.013 0.000 0.344 9 Y C -0.693 175.294 175.900 0.145 0.000 1.012 9 Y CA -1.564 56.603 58.100 0.112 0.000 1.068 9 Y CB 1.205 39.700 38.460 0.057 0.000 1.249 9 Y HN 0.492 nan 8.280 nan 0.000 0.468 10 R N 2.115 122.709 120.500 0.155 0.000 2.598 10 R HA 0.498 4.846 4.340 0.013 0.000 0.279 10 R C -1.224 175.152 176.300 0.127 0.000 0.984 10 R CA -0.968 55.192 56.100 0.099 0.000 0.999 10 R CB 1.720 32.098 30.300 0.130 0.000 1.114 10 R HN 0.870 nan 8.270 nan 0.000 0.493 11 Q N 1.120 120.992 119.800 0.120 0.000 2.403 11 Q HA 0.084 4.431 4.340 0.013 0.000 0.267 11 Q C -1.777 174.311 176.000 0.146 0.000 0.991 11 Q CA -0.483 55.395 55.803 0.126 0.000 0.906 11 Q CB 2.275 31.067 28.738 0.091 0.000 1.422 11 Q HN 0.618 nan 8.270 nan 0.000 0.400 12 E N 4.225 124.490 120.200 0.107 0.000 2.152 12 E HA 0.463 4.821 4.350 0.013 0.000 0.285 12 E C -1.419 175.202 176.600 0.035 0.000 1.043 12 E CA -0.063 56.403 56.400 0.109 0.000 0.839 12 E CB 0.530 30.281 29.700 0.085 0.000 1.069 12 E HN 0.455 nan 8.360 nan 0.000 0.399 13 L N 4.436 125.675 121.223 0.026 0.000 2.445 13 L HA 0.445 4.793 4.340 0.013 0.000 0.262 13 L C -0.110 176.769 176.870 0.016 0.000 0.974 13 L CA -0.862 53.879 54.840 -0.164 0.000 0.822 13 L CB 2.119 43.783 42.059 -0.658 0.000 1.339 13 L HN 0.814 nan 8.230 nan 0.000 0.409 17 I N 2.819 123.518 120.570 0.214 0.000 2.312 17 I HA 0.341 4.518 4.170 0.013 0.000 0.291 17 I C -0.609 175.707 176.117 0.333 0.000 1.031 17 I CA -0.290 61.162 61.300 0.252 0.000 1.293 17 I CB 0.705 38.796 38.000 0.152 0.000 1.403 17 I HN 0.533 nan 8.210 nan 0.000 0.484 18 W N 5.695 127.065 121.300 0.117 0.000 2.361 18 W HA 0.383 5.051 4.660 0.013 0.000 0.309 18 W C 0.281 176.843 176.519 0.071 0.000 1.122 18 W CA -0.545 56.916 57.345 0.194 0.000 1.208 18 W CB 0.725 30.280 29.460 0.158 0.000 1.246 18 W HN 0.375 nan 8.180 nan 0.000 0.490 19 E N 3.302 123.653 120.200 0.252 0.000 2.207 19 E HA 0.443 4.801 4.350 0.013 0.000 0.250 19 E C -1.131 175.510 176.600 0.069 0.000 0.890 19 E CA -0.478 56.000 56.400 0.130 0.000 0.749 19 E CB 0.914 30.725 29.700 0.186 0.000 1.193 19 E HN 0.346 nan 8.360 nan 0.000 0.423 20 V N 1.507 121.322 119.914 -0.165 0.000 2.914 20 V HA 0.729 4.857 4.120 0.013 0.000 0.314 20 V C -2.758 172.875 176.094 -0.768 0.000 1.084 20 V CA -2.888 59.116 62.300 -0.494 0.000 0.963 20 V CB 1.598 33.262 31.823 -0.265 0.000 1.025 20 V HN 0.473 nan 8.190 nan 0.000 0.432 21 P HA 0.174 nan 4.420 nan 0.000 0.267 21 P C 0.598 177.717 177.300 -0.302 0.000 1.200 21 P CA 0.217 62.743 63.100 -0.957 0.000 0.772 21 P CB 0.417 31.539 31.700 -0.964 0.000 0.855 22 E N 2.455 122.579 120.200 -0.128 0.000 2.171 22 E HA -0.293 4.065 4.350 0.013 0.000 0.197 22 E C 1.899 178.442 176.600 -0.095 0.000 0.997 22 E CA 1.112 57.518 56.400 0.010 0.000 0.810 22 E CB -0.259 29.395 29.700 -0.076 0.000 0.738 22 E HN 0.513 nan 8.360 nan 0.000 0.467 23 R N 0.776 121.104 120.500 -0.288 0.000 2.154 23 R HA -0.180 4.168 4.340 0.013 0.000 0.248 23 R C 0.276 176.337 176.300 -0.398 0.000 1.155 23 R CA 1.179 57.029 56.100 -0.416 0.000 0.979 23 R CB -0.744 29.172 30.300 -0.640 0.000 0.869 23 R HN 0.173 nan 8.270 nan 0.000 0.452 24 Y N 2.114 122.387 120.300 -0.045 0.000 2.452 24 Y HA 0.250 4.807 4.550 0.013 0.000 0.348 24 Y C 0.394 176.392 175.900 0.162 0.000 0.985 24 Y CA -0.821 57.294 58.100 0.024 0.000 1.214 24 Y CB 0.895 39.352 38.460 -0.005 0.000 1.136 24 Y HN 0.048 nan 8.280 nan 0.000 0.523 25 Q N 1.791 121.764 119.800 0.288 0.000 2.416 25 Q HA 0.310 4.658 4.340 0.013 0.000 0.279 25 Q C -0.189 175.954 176.000 0.239 0.000 1.101 25 Q CA -0.980 54.975 55.803 0.253 0.000 0.830 25 Q CB 1.717 30.562 28.738 0.177 0.000 1.402 25 Q HN 0.728 nan 8.270 nan 0.000 0.445 26 N N 0.089 118.891 118.700 0.170 0.000 2.740 26 N HA -0.191 4.556 4.740 0.013 0.000 0.248 26 N C -0.867 174.696 175.510 0.089 0.000 1.062 26 N CA 0.365 53.481 53.050 0.111 0.000 0.704 26 N CB -1.475 37.068 38.487 0.093 0.000 0.968 26 N HN 0.359 nan 8.380 nan 0.000 0.547 27 L N 0.323 121.595 121.223 0.081 0.000 2.455 27 L HA 0.209 4.557 4.340 0.013 0.000 0.272 27 L C 0.919 177.741 176.870 -0.081 0.000 1.174 27 L CA 0.917 55.747 54.840 -0.016 0.000 0.869 27 L CB 1.002 43.017 42.059 -0.073 0.000 1.130 27 L HN 0.228 nan 8.230 nan 0.000 0.474 28 S N 4.476 120.111 115.700 -0.108 0.000 2.677 28 S HA 0.580 5.058 4.470 0.013 0.000 0.283 28 S C -2.689 171.830 174.600 -0.136 0.000 1.159 28 S CA -1.356 56.782 58.200 -0.104 0.000 1.001 28 S CB 1.383 64.556 63.200 -0.044 0.000 1.032 28 S HN 0.240 nan 8.310 nan 0.000 0.487 29 P HA 0.061 nan 4.420 nan 0.000 0.262 29 P C -0.015 177.244 177.300 -0.069 0.000 1.182 29 P CA 0.094 63.112 63.100 -0.137 0.000 0.761 29 P CB 0.680 32.315 31.700 -0.110 0.000 0.795 30 V N 1.928 121.814 119.914 -0.046 0.000 3.432 30 V HA 0.398 4.526 4.120 0.013 0.000 0.298 30 V C 0.943 177.032 176.094 -0.008 0.000 1.464 30 V CA 1.074 63.363 62.300 -0.019 0.000 1.046 30 V CB -0.027 31.791 31.823 -0.008 0.000 0.887 30 V HN 0.971 nan 8.190 nan 0.000 0.441 31 G N 1.090 109.888 108.800 -0.005 0.000 2.341 31 G HA2 -0.037 3.931 3.960 0.013 0.000 0.196 31 G HA3 -0.037 3.931 3.960 0.013 0.000 0.196 31 G C -0.216 174.689 174.900 0.008 0.000 1.231 31 G CA -0.077 45.023 45.100 -0.000 0.000 1.155 31 G HN 0.891 nan 8.290 nan 0.000 0.529 32 S N -0.384 115.311 115.700 -0.008 0.000 2.578 32 S HA 0.919 5.397 4.470 0.013 0.000 0.301 32 S C 0.380 174.952 174.600 -0.047 0.000 1.091 32 S CA 0.648 58.835 58.200 -0.022 0.000 1.032 32 S CB 1.826 65.004 63.200 -0.036 0.000 1.064 32 S HN 2.325 nan 8.310 nan 0.000 0.508 33 G N 0.020 108.777 108.800 -0.072 0.000 3.222 33 G HA2 0.697 4.665 3.960 0.013 0.000 0.263 33 G HA3 0.697 4.665 3.960 0.013 0.000 0.263 33 G C -0.622 174.152 174.900 -0.210 0.000 1.312 33 G CA -0.686 44.344 45.100 -0.116 0.000 0.934 33 G HN 1.236 nan 8.290 nan 0.000 0.577 34 A N -0.861 121.781 122.820 -0.296 0.000 2.476 34 A HA 0.492 4.820 4.320 0.013 0.000 0.275 34 A C -0.238 177.063 177.584 -0.472 0.000 1.133 34 A CA 0.083 51.763 52.037 -0.595 0.000 0.797 34 A CB -1.229 17.394 19.000 -0.629 0.000 1.081 34 A HN 1.426 nan 8.150 nan 0.000 0.510 35 Y N -0.555 119.659 120.300 -0.142 0.000 3.929 35 Y HA -0.153 4.404 4.550 0.013 0.000 0.225 35 Y C 0.901 176.714 175.900 -0.144 0.000 1.200 35 Y CA 1.062 59.077 58.100 -0.143 0.000 1.791 35 Y CB -1.766 36.595 38.460 -0.165 0.000 1.561 35 Y HN 1.703 nan 8.280 nan 0.000 0.657 36 G N -1.211 107.563 108.800 -0.044 0.000 2.338 36 G HA2 0.520 4.488 3.960 0.013 0.000 0.295 36 G HA3 0.520 4.488 3.960 0.013 0.000 0.295 36 G C -0.777 174.103 174.900 -0.033 0.000 1.461 36 G CA -0.553 44.506 45.100 -0.067 0.000 0.817 36 G HN 0.765 nan 8.290 nan 0.000 0.556 37 S N -1.188 114.526 115.700 0.024 0.000 2.616 37 S HA 0.783 5.261 4.470 0.013 0.000 0.277 37 S C -0.187 174.543 174.600 0.217 0.000 1.234 37 S CA -0.680 57.592 58.200 0.119 0.000 1.028 37 S CB 1.850 65.165 63.200 0.193 0.000 0.988 37 S HN 1.164 nan 8.310 nan 0.000 0.522 38 V N 1.236 121.248 119.914 0.163 0.000 2.555 38 V HA 0.469 4.597 4.120 0.013 0.000 0.302 38 V C -0.307 175.838 176.094 0.084 0.000 1.038 38 V CA -0.724 61.671 62.300 0.159 0.000 0.887 38 V CB 1.250 33.110 31.823 0.062 0.000 0.991 38 V HN 1.142 nan 8.190 nan 0.000 0.434 39 C N 3.750 123.087 119.300 0.062 0.000 2.417 39 C HA 0.824 5.292 4.460 0.013 0.000 0.324 39 C C 0.802 175.775 174.990 -0.027 0.000 1.240 39 C CA -0.762 58.181 59.018 -0.126 0.000 1.632 39 C CB 1.040 28.499 27.740 -0.470 0.000 2.241 39 C HN 1.026 nan 8.230 nan 0.000 0.499 40 A N 2.588 125.392 122.820 -0.026 0.000 2.371 40 A HA 0.824 5.152 4.320 0.013 0.000 0.257 40 A C 0.057 177.664 177.584 0.038 0.000 1.089 40 A CA 0.240 52.290 52.037 0.021 0.000 0.794 40 A CB 0.349 19.366 19.000 0.028 0.000 1.029 40 A HN 1.619 nan 8.150 nan 0.000 0.488 41 A N 0.477 123.355 122.820 0.097 0.000 2.601 41 A HA 0.613 4.941 4.320 0.013 0.000 0.291 41 A C -1.410 176.327 177.584 0.256 0.000 1.075 41 A CA -0.493 51.642 52.037 0.162 0.000 0.671 41 A CB 0.637 19.732 19.000 0.159 0.000 1.277 41 A HN 1.430 nan 8.150 nan 0.000 0.417 42 F N 1.635 121.659 119.950 0.122 0.000 2.385 42 F HA 0.506 5.042 4.527 0.014 0.000 0.360 42 F C -0.095 175.795 175.800 0.150 0.000 1.122 42 F CA -0.848 57.218 58.000 0.110 0.000 1.090 42 F CB 1.119 40.157 39.000 0.064 0.000 1.150 42 F HN 0.540 nan 8.300 nan 0.000 0.472 43 D N 4.189 124.360 120.400 -0.381 0.000 2.393 43 D HA 0.061 4.709 4.640 0.013 0.000 0.232 43 D C 1.320 177.130 176.300 -0.816 0.000 1.192 43 D CA 0.165 53.934 54.000 -0.385 0.000 0.882 43 D CB 1.003 41.732 40.800 -0.118 0.000 1.038 43 D HN 0.692 nan 8.370 nan 0.000 0.499 44 T N 1.123 115.315 114.554 -0.603 0.000 2.962 44 T HA -0.131 4.227 4.350 0.013 0.000 0.270 44 T C 1.585 176.110 174.700 -0.291 0.000 1.088 44 T CA 0.874 62.726 62.100 -0.414 0.000 1.127 44 T CB 0.022 68.825 68.868 -0.107 0.000 0.883 44 T HN 0.288 nan 8.240 nan 0.000 0.493 45 K N 0.934 121.152 120.400 -0.304 0.000 2.103 45 K HA -0.014 4.314 4.320 0.013 0.000 0.204 45 K C 2.586 179.091 176.600 -0.158 0.000 1.052 45 K CA 1.688 57.851 56.287 -0.206 0.000 0.945 45 K CB -0.070 32.302 32.500 -0.214 0.000 0.722 45 K HN 0.654 nan 8.250 nan 0.000 0.443 46 T N -4.316 110.125 114.554 -0.189 0.000 2.990 46 T HA 0.199 4.557 4.350 0.013 0.000 0.249 46 T C 1.374 176.008 174.700 -0.109 0.000 1.039 46 T CA 0.442 62.475 62.100 -0.113 0.000 1.036 46 T CB 0.799 69.623 68.868 -0.072 0.000 0.994 46 T HN 0.267 nan 8.240 nan 0.000 0.489 47 G N 1.500 110.151 108.800 -0.247 0.000 2.159 47 G HA2 -0.195 3.773 3.960 0.013 0.000 0.256 47 G HA3 -0.195 3.773 3.960 0.013 0.000 0.256 47 G C -0.114 174.764 174.900 -0.037 0.000 0.977 47 G CA 0.204 45.215 45.100 -0.149 0.000 0.652 47 G HN 0.635 nan 8.290 nan 0.000 0.531 48 L N 0.364 121.513 121.223 -0.124 0.000 2.334 48 L HA 0.540 4.887 4.340 0.013 0.000 0.277 48 L C 1.202 178.116 176.870 0.073 0.000 1.075 48 L CA -1.002 53.861 54.840 0.039 0.000 0.804 48 L CB 0.948 43.037 42.059 0.049 0.000 1.174 48 L HN 0.064 nan 8.230 nan 0.000 0.438 49 R N 1.949 122.570 120.500 0.201 0.000 2.347 49 R HA 0.395 4.743 4.340 0.013 0.000 0.304 49 R C -0.629 175.756 176.300 0.142 0.000 1.072 49 R CA -0.313 55.915 56.100 0.214 0.000 0.980 49 R CB 0.989 31.409 30.300 0.201 0.000 0.986 49 R HN 0.500 nan 8.270 nan 0.000 0.448 50 V N -0.816 119.170 119.914 0.119 0.000 3.001 50 V HA 0.875 5.003 4.120 0.013 0.000 0.314 50 V C -0.479 175.649 176.094 0.057 0.000 1.099 50 V CA -1.237 61.105 62.300 0.069 0.000 0.989 50 V CB 2.026 33.878 31.823 0.049 0.000 1.040 50 V HN 0.782 nan 8.190 nan 0.000 0.434 51 A N 2.378 125.219 122.820 0.035 0.000 2.288 51 A HA 0.820 5.148 4.320 0.013 0.000 0.320 51 A C -0.585 177.009 177.584 0.018 0.000 1.217 51 A CA -0.620 51.438 52.037 0.034 0.000 0.840 51 A CB 1.222 20.246 19.000 0.039 0.000 1.179 51 A HN 1.323 nan 8.150 nan 0.000 0.504 52 V N 3.267 123.220 119.914 0.066 0.000 2.334 52 V HA 0.355 4.483 4.120 0.013 0.000 0.281 52 V C 0.150 176.396 176.094 0.255 0.000 1.016 52 V CA -0.547 61.828 62.300 0.126 0.000 0.832 52 V CB 1.189 33.141 31.823 0.216 0.000 0.999 52 V HN 0.889 nan 8.190 nan 0.000 0.439 53 K N 4.654 125.098 120.400 0.074 0.000 2.240 53 K HA 0.424 4.751 4.320 0.013 0.000 0.271 53 K C -0.279 176.173 176.600 -0.247 0.000 1.018 53 K CA -0.619 55.670 56.287 0.004 0.000 0.874 53 K CB 0.945 33.408 32.500 -0.061 0.000 1.098 53 K HN 0.619 nan 8.250 nan 0.000 0.458 54 K N 6.178 126.288 120.400 -0.482 0.000 2.234 54 K HA 0.222 4.550 4.320 0.013 0.000 0.277 54 K C -0.606 175.638 176.600 -0.594 0.000 1.038 54 K CA -0.543 55.158 56.287 -0.977 0.000 0.888 54 K CB 0.603 32.067 32.500 -1.727 0.000 1.091 54 K HN 0.606 nan 8.250 nan 0.000 0.467 55 L N 3.644 124.533 121.223 -0.555 0.000 2.416 55 L HA 0.094 4.442 4.340 0.013 0.000 0.272 55 L C 0.421 177.070 176.870 -0.369 0.000 1.161 55 L CA -0.337 54.279 54.840 -0.373 0.000 0.845 55 L CB 1.109 42.952 42.059 -0.361 0.000 1.119 55 L HN 0.710 nan 8.230 nan 0.000 0.464 56 S N 2.625 118.183 115.700 -0.236 0.000 2.489 56 S HA 0.382 4.860 4.470 0.013 0.000 0.277 56 S C 0.155 174.631 174.600 -0.206 0.000 1.230 56 S CA -0.922 57.158 58.200 -0.200 0.000 1.053 56 S CB 1.040 64.173 63.200 -0.112 0.000 0.955 56 S HN 0.590 nan 8.310 nan 0.000 0.488 57 R N 2.038 122.393 120.500 -0.242 0.000 2.800 57 R HA -0.117 4.231 4.340 0.013 0.000 0.246 57 R C -1.776 174.323 176.300 -0.335 0.000 0.855 57 R CA 0.626 56.563 56.100 -0.272 0.000 0.631 57 R CB -1.207 28.934 30.300 -0.265 0.000 1.386 57 R HN 0.648 nan 8.270 nan 0.000 0.519 58 P HA -0.148 nan 4.420 nan 0.000 0.221 58 P C 0.162 176.958 177.300 -0.840 0.000 1.150 58 P CA 1.388 64.008 63.100 -0.799 0.000 0.800 58 P CB 0.207 31.141 31.700 -1.277 0.000 0.787 59 F N -0.198 119.671 119.950 -0.135 0.000 2.835 59 F HA 0.285 4.820 4.527 0.013 0.000 0.342 59 F C 2.002 177.741 175.800 -0.102 0.000 1.202 59 F CA -0.627 57.318 58.000 -0.091 0.000 1.240 59 F CB -0.071 38.865 39.000 -0.107 0.000 1.005 59 F HN -0.129 nan 8.300 nan 0.000 0.507 60 Q N 0.433 120.185 119.800 -0.079 0.000 2.311 60 Q HA 0.080 4.428 4.340 0.013 0.000 0.203 60 Q C 0.614 176.559 176.000 -0.092 0.000 0.954 60 Q CA 0.873 56.589 55.803 -0.146 0.000 0.885 60 Q CB 0.309 28.855 28.738 -0.320 0.000 0.963 60 Q HN 0.330 nan 8.270 nan 0.000 0.471 61 S N -1.750 113.943 115.700 -0.012 0.000 2.671 61 S HA 0.396 4.874 4.470 0.013 0.000 0.277 61 S C 0.538 175.217 174.600 0.131 0.000 1.165 61 S CA -0.897 57.348 58.200 0.075 0.000 0.822 61 S CB 0.322 63.598 63.200 0.125 0.000 1.150 61 S HN 0.152 nan 8.310 nan 0.000 0.479 62 I N 0.942 121.587 120.570 0.126 0.000 2.226 62 I HA -0.139 4.039 4.170 0.013 0.000 0.245 62 I C 1.882 178.009 176.117 0.017 0.000 1.100 62 I CA 1.078 62.466 61.300 0.147 0.000 1.374 62 I CB -0.352 37.753 38.000 0.176 0.000 1.057 62 I HN 0.590 nan 8.210 nan 0.000 0.413 63 I N 0.432 121.006 120.570 0.006 0.000 2.226 63 I HA -0.292 3.886 4.170 0.013 0.000 0.245 63 I C 2.550 178.536 176.117 -0.219 0.000 1.100 63 I CA 2.008 63.240 61.300 -0.114 0.000 1.374 63 I CB -1.672 36.262 38.000 -0.110 0.000 1.057 63 I HN 0.293 nan 8.210 nan 0.000 0.413 64 H N 0.889 119.857 119.070 -0.169 0.000 2.326 64 H HA 0.006 4.570 4.556 0.013 0.000 0.301 64 H C 2.320 177.519 175.328 -0.216 0.000 1.081 64 H CA 1.761 57.675 56.048 -0.224 0.000 1.334 64 H CB -0.261 29.390 29.762 -0.184 0.000 1.385 64 H HN 0.322 nan 8.280 nan 0.000 0.504 65 A N 0.899 123.745 122.820 0.044 0.000 1.908 65 A HA -0.239 4.089 4.320 0.013 0.000 0.218 65 A C 2.173 179.706 177.584 -0.085 0.000 1.181 65 A CA 1.929 54.065 52.037 0.164 0.000 0.627 65 A CB -0.477 18.748 19.000 0.374 0.000 0.818 65 A HN 0.385 nan 8.150 nan 0.000 0.445 66 K N -0.464 119.636 120.400 -0.500 0.000 2.057 66 K HA -0.157 4.170 4.320 0.013 0.000 0.206 66 K C 2.379 178.747 176.600 -0.386 0.000 1.050 66 K CA 1.290 57.032 56.287 -0.908 0.000 0.935 66 K CB -0.205 31.642 32.500 -1.088 0.000 0.715 66 K HN 0.452 nan 8.250 nan 0.000 0.439 67 R N 0.279 120.578 120.500 -0.335 0.000 2.081 67 R HA -0.114 4.234 4.340 0.013 0.000 0.235 67 R C 1.647 177.796 176.300 -0.252 0.000 1.131 67 R CA 1.989 57.887 56.100 -0.336 0.000 0.960 67 R CB -0.539 29.410 30.300 -0.584 0.000 0.856 67 R HN 0.164 nan 8.270 nan 0.000 0.436 68 T N 0.554 114.982 114.554 -0.209 0.000 2.674 68 T HA -0.200 4.158 4.350 0.013 0.000 0.265 68 T C 1.439 176.139 174.700 0.000 0.000 1.039 68 T CA 1.684 63.705 62.100 -0.132 0.000 1.150 68 T CB -0.563 68.187 68.868 -0.196 0.000 0.864 68 T HN 0.390 nan 8.240 nan 0.000 0.427 69 Y N 2.271 122.538 120.300 -0.055 0.000 2.128 69 Y HA -0.172 4.385 4.550 0.013 0.000 0.284 69 Y C 2.682 178.490 175.900 -0.154 0.000 1.154 69 Y CA 1.670 59.736 58.100 -0.055 0.000 1.149 69 Y CB -0.322 38.118 38.460 -0.033 0.000 0.976 69 Y HN -0.001 nan 8.280 nan 0.000 0.505 70 R N 0.443 120.852 120.500 -0.152 0.000 2.080 70 R HA -0.258 4.090 4.340 0.013 0.000 0.236 70 R C 2.396 178.658 176.300 -0.062 0.000 1.137 70 R CA 2.164 58.240 56.100 -0.040 0.000 0.943 70 R CB -0.574 29.820 30.300 0.158 0.000 0.846 70 R HN 0.578 nan 8.270 nan 0.000 0.431 71 E N 0.061 120.215 120.200 -0.078 0.000 2.085 71 E HA -0.229 4.128 4.350 0.013 0.000 0.194 71 E C 2.035 178.576 176.600 -0.099 0.000 0.994 71 E CA 1.331 57.677 56.400 -0.089 0.000 0.801 71 E CB -0.122 29.537 29.700 -0.069 0.000 0.743 71 E HN 0.297 nan 8.360 nan 0.000 0.453 72 L N 1.211 122.368 121.223 -0.110 0.000 2.046 72 L HA -0.150 4.198 4.340 0.013 0.000 0.208 72 L C 2.297 179.113 176.870 -0.090 0.000 1.077 72 L CA 1.619 56.406 54.840 -0.089 0.000 0.747 72 L CB -0.426 41.603 42.059 -0.050 0.000 0.896 72 L HN 0.044 nan 8.230 nan 0.000 0.432 73 R N -0.394 119.972 120.500 -0.223 0.000 2.083 73 R HA -0.122 4.226 4.340 0.013 0.000 0.237 73 R C 2.299 178.677 176.300 0.130 0.000 1.137 73 R CA 1.780 57.806 56.100 -0.123 0.000 0.951 73 R CB -1.091 28.983 30.300 -0.376 0.000 0.851 73 R HN 0.415 nan 8.270 nan 0.000 0.434 74 L N 0.467 121.740 121.223 0.083 0.000 2.017 74 L HA -0.172 4.176 4.340 0.013 0.000 0.208 74 L C 2.528 179.510 176.870 0.187 0.000 1.073 74 L CA 1.182 56.066 54.840 0.074 0.000 0.745 74 L CB -0.471 41.609 42.059 0.035 0.000 0.894 74 L HN 0.120 nan 8.230 nan 0.000 0.432 75 L N -0.590 120.693 121.223 0.100 0.000 2.093 75 L HA -0.196 4.152 4.340 0.013 0.000 0.208 75 L C 2.586 179.574 176.870 0.196 0.000 1.085 75 L CA 1.231 56.154 54.840 0.138 0.000 0.755 75 L CB -0.412 41.660 42.059 0.021 0.000 0.904 75 L HN 0.201 nan 8.230 nan 0.000 0.435 76 K N -1.050 119.465 120.400 0.193 0.000 2.148 76 K HA -0.210 4.118 4.320 0.013 0.000 0.204 76 K C 2.043 178.797 176.600 0.256 0.000 1.050 76 K CA 1.210 57.650 56.287 0.256 0.000 0.942 76 K CB -0.157 32.490 32.500 0.245 0.000 0.724 76 K HN 0.276 nan 8.250 nan 0.000 0.446 77 H N 0.013 119.185 119.070 0.171 0.000 2.395 77 H HA 0.088 4.651 4.556 0.013 0.000 0.299 77 H C 0.213 175.655 175.328 0.190 0.000 1.070 77 H CA 0.719 56.866 56.048 0.164 0.000 1.356 77 H CB 0.295 30.121 29.762 0.106 0.000 1.401 77 H HN -0.088 nan 8.280 nan 0.000 0.524 78 M N 1.851 121.606 119.600 0.258 0.000 2.266 78 M HA 0.116 4.604 4.480 0.013 0.000 0.340 78 M C -0.590 175.801 176.300 0.152 0.000 1.486 78 M CA 0.678 56.139 55.300 0.269 0.000 1.209 78 M CB 0.444 33.210 32.600 0.278 0.000 1.714 78 M HN 0.160 nan 8.290 nan 0.000 0.459 79 K N 2.905 123.363 120.400 0.097 0.000 2.679 79 K HA 0.361 4.689 4.320 0.013 0.000 0.188 79 K C -1.095 175.350 176.600 -0.258 0.000 1.055 79 K CA -0.293 55.978 56.287 -0.027 0.000 1.006 79 K CB 0.879 33.389 32.500 0.015 0.000 1.317 79 K HN 0.584 nan 8.250 nan 0.000 0.584 80 H N -0.523 118.269 119.070 -0.464 0.000 2.974 80 H HA 0.148 4.711 4.556 0.012 0.000 0.366 80 H C 0.360 175.496 175.328 -0.320 0.000 1.155 80 H CA -0.490 55.191 56.048 -0.613 0.000 1.186 80 H CB 1.505 30.538 29.762 -1.214 0.000 1.799 80 H HN 0.289 nan 8.280 nan 0.000 0.541 81 E N 2.009 121.872 120.200 -0.562 0.000 2.130 81 E HA -0.204 4.154 4.350 0.013 0.000 0.196 81 E C 0.306 176.828 176.600 -0.130 0.000 0.998 81 E CA 1.579 57.796 56.400 -0.304 0.000 0.806 81 E CB 0.042 29.545 29.700 -0.329 0.000 0.738 81 E HN 0.600 nan 8.360 nan 0.000 0.459 82 N N -0.281 118.456 118.700 0.062 0.000 2.268 82 N HA 0.067 4.815 4.740 0.013 0.000 0.204 82 N C -1.082 174.435 175.510 0.011 0.000 1.124 82 N CA -0.235 52.842 53.050 0.045 0.000 0.838 82 N CB 1.173 39.668 38.487 0.014 0.000 0.994 82 N HN -0.153 nan 8.380 nan 0.000 0.489 83 V N 1.251 121.179 119.914 0.023 0.000 2.656 83 V HA 0.285 4.413 4.120 0.013 0.000 0.307 83 V C 0.127 176.278 176.094 0.095 0.000 1.051 83 V CA -1.178 61.116 62.300 -0.009 0.000 0.893 83 V CB 2.466 34.193 31.823 -0.160 0.000 0.999 83 V HN 0.145 nan 8.190 nan 0.000 0.426 84 I N 3.486 124.183 120.570 0.211 0.000 2.821 84 I HA 0.327 4.505 4.170 0.013 0.000 0.294 84 I C 0.841 177.110 176.117 0.254 0.000 1.210 84 I CA 0.966 62.405 61.300 0.232 0.000 1.430 84 I CB 0.279 38.414 38.000 0.225 0.000 1.356 84 I HN 0.805 nan 8.210 nan 0.000 0.563 85 G N 6.801 115.726 108.800 0.209 0.000 2.600 85 G HA2 0.548 4.516 3.960 0.013 0.000 0.303 85 G HA3 0.548 4.516 3.960 0.013 0.000 0.303 85 G C -1.567 173.428 174.900 0.158 0.000 1.253 85 G CA -0.820 44.397 45.100 0.195 0.000 0.974 85 G HN 0.516 nan 8.290 nan 0.000 0.483 86 L N 0.988 122.312 121.223 0.169 0.000 2.255 86 L HA 0.432 4.780 4.340 0.013 0.000 0.289 86 L C 1.035 178.028 176.870 0.204 0.000 1.046 86 L CA -0.367 54.546 54.840 0.121 0.000 0.816 86 L CB 0.965 43.087 42.059 0.105 0.000 1.197 86 L HN 0.538 nan 8.230 nan 0.000 0.427 87 L N 2.537 123.812 121.223 0.087 0.000 2.131 87 L HA 0.166 4.514 4.340 0.013 0.000 0.206 87 L C 0.024 177.041 176.870 0.245 0.000 1.087 87 L CA 0.689 55.610 54.840 0.134 0.000 0.767 87 L CB -0.018 42.025 42.059 -0.027 0.000 0.917 87 L HN 0.638 nan 8.230 nan 0.000 0.441 88 D N -1.948 118.431 120.400 -0.036 0.000 2.706 88 D HA 0.371 5.019 4.640 0.013 0.000 0.225 88 D C -1.659 174.373 176.300 -0.447 0.000 1.241 88 D CA -0.201 53.688 54.000 -0.184 0.000 0.784 88 D CB 2.554 43.499 40.800 0.242 0.000 1.521 88 D HN -0.282 nan 8.370 nan 0.000 0.461 89 V N 3.574 123.139 119.914 -0.580 0.000 2.686 89 V HA 0.906 5.034 4.120 0.013 0.000 0.306 89 V C -1.594 174.489 176.094 -0.018 0.000 1.065 89 V CA -0.477 61.606 62.300 -0.361 0.000 0.894 89 V CB 1.186 32.758 31.823 -0.418 0.000 1.004 89 V HN 0.509 nan 8.190 nan 0.000 0.424 90 F N 2.630 122.627 119.950 0.078 0.000 2.662 90 F HA 0.913 5.448 4.527 0.013 0.000 0.312 90 F C -0.692 175.316 175.800 0.347 0.000 1.113 90 F CA -0.700 57.425 58.000 0.207 0.000 0.951 90 F CB 1.840 40.975 39.000 0.224 0.000 1.344 90 F HN 0.547 nan 8.300 nan 0.000 0.462 91 T N 1.378 116.319 114.554 0.644 0.000 2.933 91 T HA 0.467 4.825 4.350 0.013 0.000 0.305 91 T C -2.293 172.585 174.700 0.296 0.000 1.092 91 T CA -1.849 60.591 62.100 0.566 0.000 1.008 91 T CB 1.927 71.166 68.868 0.619 0.000 1.102 91 T HN 0.547 nan 8.240 nan 0.000 0.469 92 P HA 0.133 nan 4.420 nan 0.000 0.226 92 P C 0.433 177.551 177.300 -0.303 0.000 1.153 92 P CA 0.165 62.836 63.100 -0.714 0.000 0.777 92 P CB -0.198 31.262 31.700 -0.399 0.000 0.794 93 A N 0.908 123.746 122.820 0.030 0.000 2.540 93 A HA 0.043 4.371 4.320 0.013 0.000 0.239 93 A C 1.311 178.954 177.584 0.098 0.000 1.061 93 A CA 0.020 52.126 52.037 0.114 0.000 0.758 93 A CB -0.086 19.103 19.000 0.316 0.000 0.991 93 A HN 0.087 nan 8.150 nan 0.000 0.502 94 R N 0.711 121.246 120.500 0.058 0.000 2.290 94 R HA 0.119 4.467 4.340 0.013 0.000 0.197 94 R C 0.214 176.577 176.300 0.104 0.000 0.913 94 R CA 0.915 57.055 56.100 0.067 0.000 1.040 94 R CB 0.092 30.409 30.300 0.028 0.000 0.992 94 R HN 0.859 nan 8.270 nan 0.000 0.500 95 S N -1.389 114.351 115.700 0.067 0.000 2.625 95 S HA 0.146 4.624 4.470 0.013 0.000 0.271 95 S C 0.264 174.643 174.600 -0.368 0.000 1.161 95 S CA -0.916 57.263 58.200 -0.034 0.000 0.820 95 S CB 1.224 64.399 63.200 -0.041 0.000 1.137 95 S HN -0.023 nan 8.310 nan 0.000 0.470 96 L N 1.526 122.309 121.223 -0.734 0.000 2.079 96 L HA -0.025 4.323 4.340 0.013 0.000 0.210 96 L C 2.429 179.106 176.870 -0.323 0.000 1.081 96 L CA 2.207 56.512 54.840 -0.891 0.000 0.752 96 L CB -1.108 40.565 42.059 -0.643 0.000 0.896 96 L HN 0.836 nan 8.230 nan 0.000 0.433 97 E N 0.555 120.635 120.200 -0.199 0.000 2.110 97 E HA -0.258 4.099 4.350 0.013 0.000 0.193 97 E C 1.665 178.224 176.600 -0.069 0.000 0.988 97 E CA 1.607 57.942 56.400 -0.109 0.000 0.804 97 E CB -0.555 29.099 29.700 -0.077 0.000 0.745 97 E HN 0.880 nan 8.360 nan 0.000 0.458 98 E N -0.043 120.130 120.200 -0.046 0.000 2.476 98 E HA 0.043 4.401 4.350 0.013 0.000 0.196 98 E C -0.075 176.562 176.600 0.061 0.000 1.029 98 E CA -0.569 55.830 56.400 -0.002 0.000 0.896 98 E CB -0.317 29.385 29.700 0.003 0.000 1.012 98 E HN 0.019 nan 8.360 nan 0.000 0.475 99 F N 2.372 122.243 119.950 -0.131 0.000 2.471 99 F HA 0.272 4.807 4.527 0.013 0.000 0.365 99 F C 0.379 176.198 175.800 0.030 0.000 1.095 99 F CA -0.433 57.532 58.000 -0.057 0.000 1.174 99 F CB 0.850 39.729 39.000 -0.202 0.000 1.105 99 F HN -0.099 nan 8.300 nan 0.000 0.535 100 N N 2.274 120.824 118.700 -0.252 0.000 2.008 100 N HA 0.078 4.826 4.740 0.013 0.000 0.228 100 N C -1.560 173.811 175.510 -0.231 0.000 1.375 100 N CA -0.024 52.905 53.050 -0.201 0.000 0.856 100 N CB 0.515 38.954 38.487 -0.080 0.000 1.096 100 N HN 0.459 nan 8.380 nan 0.000 0.489 101 D N 0.066 120.343 120.400 -0.206 0.000 2.619 101 D HA 0.421 5.068 4.640 0.013 0.000 0.241 101 D C -0.946 175.297 176.300 -0.095 0.000 1.087 101 D CA -0.328 53.542 54.000 -0.216 0.000 0.851 101 D CB 2.871 43.593 40.800 -0.129 0.000 1.474 101 D HN -0.257 nan 8.370 nan 0.000 0.478 102 V N 2.399 122.135 119.914 -0.297 0.000 2.531 102 V HA 0.359 4.487 4.120 0.013 0.000 0.301 102 V C -1.229 174.578 176.094 -0.478 0.000 1.034 102 V CA -0.716 61.486 62.300 -0.162 0.000 0.865 102 V CB 1.320 33.079 31.823 -0.107 0.000 0.995 102 V HN 0.405 nan 8.190 nan 0.000 0.424 103 Y N 4.765 124.772 120.300 -0.489 0.000 2.364 103 Y HA 0.727 5.285 4.550 0.013 0.000 0.340 103 Y C -0.151 175.344 175.900 -0.675 0.000 0.975 103 Y CA -0.762 56.890 58.100 -0.747 0.000 1.089 103 Y CB 1.803 39.421 38.460 -1.402 0.000 1.192 103 Y HN 0.435 nan 8.280 nan 0.000 0.454 104 L N 4.048 125.079 121.223 -0.320 0.000 2.329 104 L HA 0.791 5.139 4.340 0.013 0.000 0.279 104 L C -0.944 175.815 176.870 -0.185 0.000 1.014 104 L CA -1.065 53.626 54.840 -0.249 0.000 0.814 104 L CB 1.694 43.641 42.059 -0.187 0.000 1.257 104 L HN 0.293 nan 8.230 nan 0.000 0.424 105 V N 1.447 121.261 119.914 -0.167 0.000 2.540 105 V HA 0.687 4.814 4.120 0.013 0.000 0.302 105 V C -0.089 175.959 176.094 -0.077 0.000 1.035 105 V CA -0.315 61.917 62.300 -0.114 0.000 0.873 105 V CB 1.871 33.632 31.823 -0.104 0.000 0.992 105 V HN 0.866 nan 8.190 nan 0.000 0.428 106 T N 1.785 116.305 114.554 -0.055 0.000 2.778 106 T HA 0.508 4.865 4.350 0.013 0.000 0.293 106 T C -0.783 173.885 174.700 -0.054 0.000 1.144 106 T CA -0.584 61.489 62.100 -0.044 0.000 1.010 106 T CB 1.119 70.006 68.868 0.033 0.000 1.325 106 T HN 0.780 nan 8.240 nan 0.000 0.515 107 H N 0.964 120.066 119.070 0.053 0.000 2.964 107 H HA 0.321 4.884 4.556 0.013 0.000 0.328 107 H C 0.075 175.431 175.328 0.047 0.000 1.030 107 H CA -0.165 55.915 56.048 0.053 0.000 1.445 107 H CB 0.272 30.063 29.762 0.048 0.000 1.449 107 H HN 0.243 nan 8.280 nan 0.000 0.581 108 L N 3.944 125.263 121.223 0.161 0.000 2.462 108 L HA 0.083 4.431 4.340 0.013 0.000 0.272 108 L C -0.613 176.325 176.870 0.112 0.000 1.166 108 L CA 0.226 55.135 54.840 0.114 0.000 0.880 108 L CB 0.062 42.182 42.059 0.101 0.000 1.142 108 L HN 0.576 nan 8.230 nan 0.000 0.473 109 M N 3.754 123.402 119.600 0.079 0.000 2.478 109 M HA 0.338 4.826 4.480 0.013 0.000 0.327 109 M C 1.215 177.539 176.300 0.041 0.000 1.187 109 M CA -0.221 55.113 55.300 0.056 0.000 1.022 109 M CB 0.996 33.621 32.600 0.042 0.000 1.629 109 M HN 0.693 nan 8.290 nan 0.000 0.461 110 G N 1.310 110.130 108.800 0.033 0.000 2.395 110 G HA2 0.320 4.288 3.960 0.013 0.000 0.214 110 G HA3 0.320 4.288 3.960 0.013 0.000 0.214 110 G C 0.258 175.169 174.900 0.018 0.000 1.177 110 G CA 0.815 45.931 45.100 0.028 0.000 0.794 110 G HN 0.811 nan 8.290 nan 0.000 0.532 111 A N -0.308 122.519 122.820 0.011 0.000 2.609 111 A HA 0.597 4.925 4.320 0.013 0.000 0.291 111 A C -1.442 176.139 177.584 -0.005 0.000 1.096 111 A CA -0.175 51.863 52.037 0.003 0.000 0.684 111 A CB 1.208 20.208 19.000 0.001 0.000 1.282 111 A HN 0.256 nan 8.150 nan 0.000 0.412 112 D N -0.538 119.855 120.400 -0.012 0.000 2.478 112 D HA 0.420 5.068 4.640 0.013 0.000 0.263 112 D C 0.688 176.970 176.300 -0.031 0.000 1.153 112 D CA -0.608 53.378 54.000 -0.024 0.000 1.038 112 D CB 0.442 41.225 40.800 -0.029 0.000 1.120 112 D HN 0.209 nan 8.370 nan 0.000 0.564 113 L N 0.416 121.611 121.223 -0.047 0.000 2.217 113 L HA 0.029 4.377 4.340 0.013 0.000 0.211 113 L C 1.608 178.456 176.870 -0.037 0.000 1.107 113 L CA 1.456 56.266 54.840 -0.049 0.000 0.783 113 L CB -1.210 40.805 42.059 -0.073 0.000 0.919 113 L HN 0.470 nan 8.230 nan 0.000 0.442 114 N N -0.439 118.240 118.700 -0.035 0.000 2.069 114 N HA -0.235 4.513 4.740 0.013 0.000 0.191 114 N C 1.367 176.877 175.510 -0.001 0.000 1.031 114 N CA 1.780 54.825 53.050 -0.009 0.000 0.852 114 N CB -0.212 38.272 38.487 -0.004 0.000 1.018 114 N HN 0.522 nan 8.380 nan 0.000 0.423 115 N N 0.196 118.892 118.700 -0.007 0.000 2.289 115 N HA -0.057 4.691 4.740 0.013 0.000 0.184 115 N C 1.370 176.874 175.510 -0.009 0.000 1.016 115 N CA 0.706 53.754 53.050 -0.004 0.000 0.872 115 N CB 0.060 38.544 38.487 -0.005 0.000 0.973 115 N HN 0.265 nan 8.380 nan 0.000 0.433 116 I N 0.018 120.578 120.570 -0.017 0.000 2.339 116 I HA -0.136 4.042 4.170 0.013 0.000 0.245 116 I C 1.932 178.032 176.117 -0.028 0.000 1.096 116 I CA 0.542 61.824 61.300 -0.029 0.000 1.408 116 I CB -0.126 37.851 38.000 -0.039 0.000 1.092 116 I HN -0.039 nan 8.210 nan 0.000 0.423 117 V N 1.447 121.352 119.914 -0.016 0.000 2.295 117 V HA -0.282 3.846 4.120 0.013 0.000 0.246 117 V C 1.046 177.141 176.094 0.002 0.000 1.049 117 V CA 1.618 63.916 62.300 -0.004 0.000 1.024 117 V CB -1.174 30.655 31.823 0.011 0.000 0.648 117 V HN 0.714 nan 8.190 nan 0.000 0.447 118 K N -0.407 119.999 120.400 0.009 0.000 3.777 118 K HA -0.328 4.000 4.320 0.013 0.000 0.276 118 K C 0.279 176.889 176.600 0.016 0.000 0.877 118 K CA 0.476 56.771 56.287 0.014 0.000 0.724 118 K CB -2.797 29.707 32.500 0.006 0.000 1.589 118 K HN 0.489 nan 8.250 nan 0.000 0.444 119 C N -1.026 118.288 119.300 0.022 0.000 4.252 119 C HA -0.263 4.204 4.460 0.013 0.000 0.285 119 C C 0.784 175.781 174.990 0.011 0.000 1.466 119 C CA 1.431 60.460 59.018 0.019 0.000 1.946 119 C CB -2.749 25.004 27.740 0.021 0.000 1.366 119 C HN 0.970 nan 8.230 nan 0.000 0.783 120 Q N -0.281 119.524 119.800 0.009 0.000 2.377 120 Q HA 0.678 5.026 4.340 0.013 0.000 0.271 120 Q C -0.637 175.368 176.000 0.009 0.000 1.077 120 Q CA -0.892 54.915 55.803 0.007 0.000 0.820 120 Q CB 1.463 30.203 28.738 0.003 0.000 1.347 120 Q HN 0.410 nan 8.270 nan 0.000 0.444 121 K N 1.431 121.839 120.400 0.015 0.000 2.436 121 K HA 0.144 4.472 4.320 0.013 0.000 0.275 121 K C -0.638 175.979 176.600 0.028 0.000 0.999 121 K CA -0.234 56.068 56.287 0.025 0.000 0.980 121 K CB 0.387 32.905 32.500 0.031 0.000 0.919 121 K HN 0.386 nan 8.250 nan 0.000 0.484 122 L N 1.491 122.739 121.223 0.042 0.000 2.352 122 L HA 0.211 4.559 4.340 0.013 0.000 0.269 122 L C 0.769 177.710 176.870 0.117 0.000 1.034 122 L CA -0.191 54.686 54.840 0.061 0.000 0.806 122 L CB 1.262 43.358 42.059 0.061 0.000 1.244 122 L HN 0.753 nan 8.230 nan 0.000 0.447 123 T N -2.906 111.761 114.554 0.187 0.000 2.856 123 T HA 0.046 4.404 4.350 0.013 0.000 0.306 123 T C 0.825 175.632 174.700 0.178 0.000 1.062 123 T CA -0.277 61.929 62.100 0.178 0.000 1.083 123 T CB 0.479 69.465 68.868 0.196 0.000 0.984 123 T HN 0.636 nan 8.240 nan 0.000 0.542 124 D N 0.334 120.817 120.400 0.138 0.000 2.149 124 D HA -0.156 4.492 4.640 0.013 0.000 0.198 124 D C 1.636 178.024 176.300 0.147 0.000 0.990 124 D CA 1.487 55.585 54.000 0.164 0.000 0.839 124 D CB -0.323 40.569 40.800 0.153 0.000 0.948 124 D HN 0.812 nan 8.370 nan 0.000 0.460 125 D N -1.721 118.731 120.400 0.086 0.000 2.144 125 D HA -0.152 4.496 4.640 0.013 0.000 0.199 125 D C 1.724 178.074 176.300 0.084 0.000 0.984 125 D CA 1.211 55.240 54.000 0.048 0.000 0.834 125 D CB -0.075 40.696 40.800 -0.048 0.000 0.955 125 D HN 0.394 nan 8.370 nan 0.000 0.465 126 H N -1.259 117.892 119.070 0.135 0.000 2.353 126 H HA -0.044 4.519 4.556 0.013 0.000 0.300 126 H C 2.186 177.612 175.328 0.162 0.000 1.090 126 H CA 1.369 57.511 56.048 0.156 0.000 1.327 126 H CB 0.111 29.941 29.762 0.114 0.000 1.383 126 H HN 0.011 nan 8.280 nan 0.000 0.508 127 V N 0.709 120.788 119.914 0.274 0.000 2.295 127 V HA -0.299 3.829 4.120 0.013 0.000 0.246 127 V C 2.181 178.437 176.094 0.270 0.000 1.049 127 V CA 1.854 64.299 62.300 0.242 0.000 1.024 127 V CB -0.564 31.406 31.823 0.245 0.000 0.648 127 V HN 0.486 nan 8.190 nan 0.000 0.447 128 Q N -1.027 118.894 119.800 0.201 0.000 2.029 128 Q HA -0.278 4.070 4.340 0.013 0.000 0.209 128 Q C 2.206 178.330 176.000 0.206 0.000 0.999 128 Q CA 2.462 58.333 55.803 0.113 0.000 0.857 128 Q CB -0.377 28.349 28.738 -0.021 0.000 0.926 128 Q HN 0.628 nan 8.270 nan 0.000 0.415 129 F N 0.951 120.807 119.950 -0.157 0.000 2.102 129 F HA -0.169 4.366 4.527 0.012 0.000 0.298 129 F C 1.813 177.512 175.800 -0.168 0.000 1.105 129 F CA 1.267 58.975 58.000 -0.486 0.000 1.239 129 F CB -0.295 38.486 39.000 -0.366 0.000 0.991 129 F HN -0.018 nan 8.300 nan 0.000 0.474 130 L N -0.449 120.713 121.223 -0.101 0.000 2.027 130 L HA -0.230 4.117 4.340 0.013 0.000 0.206 130 L C 2.469 179.254 176.870 -0.141 0.000 1.074 130 L CA 0.717 55.446 54.840 -0.185 0.000 0.745 130 L CB -0.684 41.358 42.059 -0.028 0.000 0.898 130 L HN 0.090 nan 8.230 nan 0.000 0.433 131 I N -0.839 119.746 120.570 0.025 0.000 2.226 131 I HA -0.321 3.857 4.170 0.013 0.000 0.245 131 I C 2.521 178.542 176.117 -0.160 0.000 1.100 131 I CA 1.541 62.870 61.300 0.049 0.000 1.374 131 I CB -1.274 36.911 38.000 0.309 0.000 1.057 131 I HN 0.264 nan 8.210 nan 0.000 0.413 132 Y N 2.298 122.382 120.300 -0.360 0.000 2.102 132 Y HA -0.323 4.234 4.550 0.012 0.000 0.280 132 Y C 2.727 178.355 175.900 -0.454 0.000 1.178 132 Y CA 2.110 59.797 58.100 -0.689 0.000 1.146 132 Y CB -0.430 37.730 38.460 -0.501 0.000 0.968 132 Y HN 0.267 nan 8.280 nan 0.000 0.504 133 Q N -0.228 119.277 119.800 -0.492 0.000 2.119 133 Q HA -0.138 4.210 4.340 0.013 0.000 0.201 133 Q C 2.370 178.137 176.000 -0.389 0.000 0.972 133 Q CA 1.875 57.392 55.803 -0.477 0.000 0.847 133 Q CB -0.166 28.299 28.738 -0.456 0.000 0.903 133 Q HN 0.571 nan 8.270 nan 0.000 0.433 134 I N 0.636 121.010 120.570 -0.327 0.000 2.127 134 I HA -0.318 3.859 4.170 0.013 0.000 0.241 134 I C 2.165 178.103 176.117 -0.298 0.000 1.075 134 I CA 1.257 62.401 61.300 -0.261 0.000 1.334 134 I CB -0.283 37.602 38.000 -0.192 0.000 1.040 134 I HN 0.199 nan 8.210 nan 0.000 0.405 135 L N 0.069 121.084 121.223 -0.347 0.000 2.083 135 L HA -0.193 4.155 4.340 0.013 0.000 0.209 135 L C 2.760 179.405 176.870 -0.376 0.000 1.083 135 L CA 1.151 55.788 54.840 -0.338 0.000 0.752 135 L CB -0.526 41.318 42.059 -0.358 0.000 0.899 135 L HN 0.200 nan 8.230 nan 0.000 0.433 136 R N 0.153 120.352 120.500 -0.503 0.000 2.073 136 R HA -0.147 4.201 4.340 0.013 0.000 0.234 136 R C 2.272 178.370 176.300 -0.337 0.000 1.134 136 R CA 1.567 57.430 56.100 -0.396 0.000 0.952 136 R CB -0.487 29.525 30.300 -0.481 0.000 0.850 136 R HN 0.386 nan 8.270 nan 0.000 0.433 137 G N 0.571 109.151 108.800 -0.366 0.000 2.408 137 G HA2 -0.204 3.764 3.960 0.013 0.000 0.217 137 G HA3 -0.204 3.764 3.960 0.013 0.000 0.217 137 G C 1.436 176.078 174.900 -0.430 0.000 1.150 137 G CA 0.428 45.230 45.100 -0.497 0.000 0.776 137 G HN 0.218 nan 8.290 nan 0.000 0.542 138 L N 0.050 121.040 121.223 -0.387 0.000 2.093 138 L HA -0.014 4.334 4.340 0.013 0.000 0.208 138 L C 2.830 179.410 176.870 -0.484 0.000 1.085 138 L CA 1.263 55.795 54.840 -0.513 0.000 0.755 138 L CB -0.322 41.434 42.059 -0.505 0.000 0.904 138 L HN 0.229 nan 8.230 nan 0.000 0.435 139 K N -0.127 120.103 120.400 -0.284 0.000 2.044 139 K HA -0.290 4.038 4.320 0.013 0.000 0.210 139 K C 2.284 178.817 176.600 -0.111 0.000 1.049 139 K CA 2.021 58.227 56.287 -0.134 0.000 0.927 139 K CB -0.347 32.106 32.500 -0.077 0.000 0.713 139 K HN 0.162 nan 8.250 nan 0.000 0.443 140 Y N 1.395 121.503 120.300 -0.320 0.000 2.114 140 Y HA -0.223 4.334 4.550 0.010 0.000 0.284 140 Y C 1.984 177.745 175.900 -0.231 0.000 1.143 140 Y CA 1.951 59.871 58.100 -0.300 0.000 1.135 140 Y CB -0.250 37.843 38.460 -0.611 0.000 0.980 140 Y HN 0.024 nan 8.280 nan 0.000 0.499 141 I N -0.366 120.071 120.570 -0.221 0.000 2.163 141 I HA -0.403 3.775 4.170 0.013 0.000 0.243 141 I C 2.289 178.343 176.117 -0.105 0.000 1.085 141 I CA 2.060 63.209 61.300 -0.251 0.000 1.347 141 I CB -0.665 37.150 38.000 -0.309 0.000 1.044 141 I HN 0.364 nan 8.210 nan 0.000 0.408 142 H N -0.187 118.812 119.070 -0.118 0.000 2.421 142 H HA -0.128 4.435 4.556 0.012 0.000 0.298 142 H C 2.485 177.770 175.328 -0.070 0.000 1.087 142 H CA 1.169 57.178 56.048 -0.065 0.000 1.330 142 H CB 0.020 29.763 29.762 -0.032 0.000 1.388 142 H HN 0.397 nan 8.280 nan 0.000 0.526 143 S N 0.590 116.295 115.700 0.007 0.000 2.469 143 S HA -0.039 4.439 4.470 0.013 0.000 0.238 143 S C 1.949 176.519 174.600 -0.049 0.000 0.998 143 S CA 0.630 58.811 58.200 -0.031 0.000 0.957 143 S CB 0.050 63.206 63.200 -0.072 0.000 0.764 143 S HN 0.407 nan 8.310 nan 0.000 0.514 144 A N 0.889 123.659 122.820 -0.083 0.000 2.379 144 A HA 0.318 4.646 4.320 0.013 0.000 0.236 144 A C 0.403 178.014 177.584 0.045 0.000 1.272 144 A CA 0.173 52.191 52.037 -0.031 0.000 0.886 144 A CB -0.329 18.607 19.000 -0.107 0.000 0.962 144 A HN 0.348 nan 8.150 nan 0.000 0.504 145 D N -0.691 119.736 120.400 0.045 0.000 2.837 145 D HA -0.162 4.486 4.640 0.013 0.000 0.230 145 D C -0.215 176.140 176.300 0.092 0.000 1.152 145 D CA 1.123 55.159 54.000 0.060 0.000 0.736 145 D CB -1.504 39.330 40.800 0.057 0.000 1.084 145 D HN 0.596 nan 8.370 nan 0.000 0.429 146 I N 0.487 121.108 120.570 0.086 0.000 2.392 146 I HA 0.376 4.553 4.170 0.013 0.000 0.295 146 I C 0.845 177.070 176.117 0.180 0.000 0.985 146 I CA -0.786 60.574 61.300 0.101 0.000 1.221 146 I CB 1.382 39.377 38.000 -0.010 0.000 1.366 146 I HN -0.176 nan 8.210 nan 0.000 0.467 147 I N 4.633 125.314 120.570 0.185 0.000 2.433 147 I HA 0.211 4.389 4.170 0.013 0.000 0.292 147 I C 1.131 177.408 176.117 0.266 0.000 1.001 147 I CA -0.605 60.839 61.300 0.240 0.000 1.119 147 I CB 1.731 39.844 38.000 0.188 0.000 1.289 147 I HN 0.650 nan 8.210 nan 0.000 0.438 148 H N 6.227 125.434 119.070 0.228 0.000 2.299 148 H HA -0.048 4.516 4.556 0.013 0.000 0.302 148 H C 1.076 176.499 175.328 0.157 0.000 1.078 148 H CA 2.189 58.362 56.048 0.209 0.000 1.323 148 H CB 0.425 30.284 29.762 0.162 0.000 1.381 148 H HN 0.659 nan 8.280 nan 0.000 0.498 149 R N -1.083 119.618 120.500 0.334 0.000 3.749 149 R HA -0.201 4.147 4.340 0.013 0.000 0.476 149 R C -0.109 176.297 176.300 0.178 0.000 0.814 149 R CA 1.454 57.660 56.100 0.176 0.000 1.494 149 R CB -1.513 28.872 30.300 0.142 0.000 2.164 149 R HN 0.387 nan 8.270 nan 0.000 0.473 150 D N -0.012 120.635 120.400 0.411 0.000 2.865 150 D HA 0.247 4.895 4.640 0.013 0.000 0.347 150 D C -0.668 175.697 176.300 0.107 0.000 1.498 150 D CA -0.247 53.902 54.000 0.249 0.000 0.787 150 D CB 0.456 41.400 40.800 0.240 0.000 1.190 150 D HN 0.114 nan 8.370 nan 0.000 0.445 151 L N 1.940 123.067 121.223 -0.160 0.000 2.513 151 L HA 0.207 4.555 4.340 0.013 0.000 0.272 151 L C 0.381 177.099 176.870 -0.253 0.000 1.187 151 L CA 0.727 55.303 54.840 -0.441 0.000 0.895 151 L CB 0.275 42.115 42.059 -0.365 0.000 1.147 151 L HN 0.164 nan 8.230 nan 0.000 0.483 152 K N 2.369 122.565 120.400 -0.340 0.000 2.579 152 K HA 0.405 4.733 4.320 0.013 0.000 0.284 152 K C -2.758 173.571 176.600 -0.452 0.000 0.990 152 K CA -1.637 54.310 56.287 -0.567 0.000 0.880 152 K CB 1.250 33.451 32.500 -0.498 0.000 1.488 152 K HN -0.065 nan 8.250 nan 0.000 0.425 153 P HA -0.260 nan 4.420 nan 0.000 0.217 153 P C 1.298 178.495 177.300 -0.172 0.000 1.148 153 P CA 1.998 64.931 63.100 -0.278 0.000 0.828 153 P CB 0.071 31.640 31.700 -0.219 0.000 0.783 154 S N -1.926 113.676 115.700 -0.163 0.000 2.474 154 S HA -0.067 4.411 4.470 0.013 0.000 0.235 154 S C 1.595 176.155 174.600 -0.066 0.000 0.997 154 S CA 0.894 59.041 58.200 -0.089 0.000 0.949 154 S CB -1.001 62.158 63.200 -0.069 0.000 0.766 154 S HN 0.069 nan 8.310 nan 0.000 0.517 155 N N 1.006 119.657 118.700 -0.081 0.000 2.336 155 N HA 0.321 5.069 4.740 0.013 0.000 0.189 155 N C -0.677 174.814 175.510 -0.031 0.000 1.113 155 N CA 0.189 53.224 53.050 -0.026 0.000 0.858 155 N CB 0.149 38.637 38.487 0.002 0.000 0.970 155 N HN 0.472 nan 8.380 nan 0.000 0.471 156 L N 0.808 121.988 121.223 -0.071 0.000 2.318 156 L HA 0.600 4.948 4.340 0.013 0.000 0.277 156 L C -0.229 176.611 176.870 -0.051 0.000 1.008 156 L CA -0.756 54.042 54.840 -0.070 0.000 0.846 156 L CB 1.578 43.570 42.059 -0.111 0.000 1.220 156 L HN -0.141 nan 8.230 nan 0.000 0.423 157 A N 3.809 126.611 122.820 -0.030 0.000 2.312 157 A HA 0.901 5.228 4.320 0.013 0.000 0.328 157 A C -0.579 176.989 177.584 -0.026 0.000 1.158 157 A CA -0.496 51.531 52.037 -0.018 0.000 0.821 157 A CB 1.584 20.586 19.000 0.004 0.000 1.170 157 A HN 0.394 nan 8.150 nan 0.000 0.490 158 V N 2.483 122.387 119.914 -0.017 0.000 2.789 158 V HA 0.374 4.502 4.120 0.013 0.000 0.311 158 V C -0.369 175.729 176.094 0.007 0.000 1.073 158 V CA -0.898 61.394 62.300 -0.013 0.000 0.921 158 V CB 2.095 33.910 31.823 -0.012 0.000 1.009 158 V HN 1.134 nan 8.190 nan 0.000 0.426 159 N N 2.544 121.253 118.700 0.015 0.000 2.448 159 N HA 0.210 4.958 4.740 0.013 0.000 0.274 159 N C 1.072 176.609 175.510 0.044 0.000 1.239 159 N CA -0.335 52.731 53.050 0.028 0.000 0.982 159 N CB 0.357 38.858 38.487 0.023 0.000 1.199 159 N HN 0.673 nan 8.380 nan 0.000 0.576 160 E N -0.320 119.907 120.200 0.044 0.000 2.130 160 E HA -0.272 4.085 4.350 0.013 0.000 0.196 160 E C -0.187 176.456 176.600 0.070 0.000 0.998 160 E CA 1.808 58.238 56.400 0.049 0.000 0.806 160 E CB -0.822 28.903 29.700 0.040 0.000 0.738 160 E HN 0.760 nan 8.360 nan 0.000 0.459 161 D N -0.327 120.122 120.400 0.082 0.000 2.325 161 D HA 0.130 4.778 4.640 0.013 0.000 0.234 161 D C -0.218 176.205 176.300 0.205 0.000 1.122 161 D CA 0.447 54.514 54.000 0.111 0.000 0.850 161 D CB -0.195 40.658 40.800 0.089 0.000 0.921 161 D HN 0.214 nan 8.370 nan 0.000 0.513 162 C N 0.802 120.216 119.300 0.190 0.000 4.326 162 C HA -0.194 4.274 4.460 0.013 0.000 0.284 162 C C 0.414 175.515 174.990 0.185 0.000 1.419 162 C CA -0.114 59.047 59.018 0.239 0.000 1.920 162 C CB -2.411 25.579 27.740 0.417 0.000 1.306 162 C HN 0.443 nan 8.230 nan 0.000 0.786 163 E N 0.028 120.310 120.200 0.136 0.000 2.299 163 E HA 0.391 4.748 4.350 0.013 0.000 0.272 163 E C 0.008 176.568 176.600 -0.066 0.000 1.043 163 E CA 0.103 56.517 56.400 0.025 0.000 0.895 163 E CB 0.669 30.396 29.700 0.045 0.000 1.011 163 E HN 0.590 nan 8.360 nan 0.000 0.432 164 L N 3.488 124.619 121.223 -0.154 0.000 2.325 164 L HA 0.447 4.794 4.340 0.013 0.000 0.278 164 L C -0.890 175.915 176.870 -0.107 0.000 1.023 164 L CA -0.539 54.218 54.840 -0.139 0.000 0.811 164 L CB 0.826 42.764 42.059 -0.202 0.000 1.249 164 L HN 0.377 nan 8.230 nan 0.000 0.431 165 K N 5.354 125.715 120.400 -0.065 0.000 2.371 165 K HA 0.518 4.846 4.320 0.013 0.000 0.251 165 K C -1.245 175.352 176.600 -0.005 0.000 0.934 165 K CA -0.709 55.561 56.287 -0.029 0.000 0.798 165 K CB 2.520 35.023 32.500 0.006 0.000 1.204 165 K HN 0.518 nan 8.250 nan 0.000 0.427 166 I N 4.353 124.935 120.570 0.019 0.000 2.371 166 I HA 0.207 4.385 4.170 0.013 0.000 0.290 166 I C -0.084 176.177 176.117 0.240 0.000 1.028 166 I CA -0.474 60.876 61.300 0.084 0.000 1.345 166 I CB 0.362 38.395 38.000 0.055 0.000 1.407 166 I HN 0.258 nan 8.210 nan 0.000 0.501 167 L N 4.956 126.317 121.223 0.231 0.000 2.313 167 L HA 0.519 4.867 4.340 0.013 0.000 0.268 167 L C -0.070 176.944 176.870 0.240 0.000 1.010 167 L CA -0.874 54.093 54.840 0.211 0.000 0.814 167 L CB 1.103 43.212 42.059 0.082 0.000 1.304 167 L HN 0.575 nan 8.230 nan 0.000 0.441 168 D N 0.480 120.838 120.400 -0.070 0.000 2.800 168 D HA -0.194 4.454 4.640 0.013 0.000 0.232 168 D C -0.494 175.503 176.300 -0.506 0.000 1.137 168 D CA 0.952 54.807 54.000 -0.241 0.000 0.718 168 D CB -1.264 39.487 40.800 -0.081 0.000 1.084 168 D HN 0.398 nan 8.370 nan 0.000 0.432 169 F N -0.733 118.958 119.950 -0.433 0.000 2.370 169 F HA 0.627 5.163 4.527 0.015 0.000 0.324 169 F C 1.345 176.957 175.800 -0.314 0.000 1.116 169 F CA 0.070 57.639 58.000 -0.720 0.000 1.123 169 F CB 0.684 39.533 39.000 -0.253 0.000 1.238 169 F HN 0.187 nan 8.300 nan 0.000 0.536 175 T N -0.782 113.825 114.554 0.090 0.000 2.849 175 T HA 0.089 4.447 4.350 0.013 0.000 0.284 175 T C 0.982 175.724 174.700 0.071 0.000 1.004 175 T CA -0.613 61.523 62.100 0.060 0.000 1.021 175 T CB 1.026 69.912 68.868 0.030 0.000 1.013 175 T HN 0.466 nan 8.240 nan 0.000 0.527 176 D N 0.338 120.768 120.400 0.051 0.000 2.149 176 D HA -0.126 4.522 4.640 0.013 0.000 0.198 176 D C 1.632 177.963 176.300 0.052 0.000 0.990 176 D CA 1.611 55.641 54.000 0.049 0.000 0.839 176 D CB -0.343 40.470 40.800 0.022 0.000 0.948 176 D HN 0.843 nan 8.370 nan 0.000 0.460 177 D N 0.700 121.122 120.400 0.038 0.000 2.097 177 D HA -0.148 4.500 4.640 0.013 0.000 0.195 177 D C 1.771 178.092 176.300 0.035 0.000 0.989 177 D CA 1.222 55.242 54.000 0.032 0.000 0.827 177 D CB -0.050 40.763 40.800 0.022 0.000 0.966 177 D HN 0.370 nan 8.370 nan 0.000 0.456 178 E N -0.606 119.620 120.200 0.043 0.000 2.511 178 E HA -0.087 4.271 4.350 0.013 0.000 0.196 178 E C 1.135 177.740 176.600 0.009 0.000 1.066 178 E CA 0.271 56.695 56.400 0.040 0.000 0.871 178 E CB -0.085 29.666 29.700 0.086 0.000 0.863 178 E HN 0.359 nan 8.360 nan 0.000 0.520 179 M N 1.222 120.837 119.600 0.024 0.000 2.371 179 M HA 0.149 4.637 4.480 0.013 0.000 0.246 179 M C 0.097 176.422 176.300 0.041 0.000 1.103 179 M CA 0.363 55.654 55.300 -0.015 0.000 1.010 179 M CB 0.609 33.230 32.600 0.035 0.000 1.457 179 M HN -0.129 nan 8.290 nan 0.000 0.486 180 T N 1.292 115.883 114.554 0.063 0.000 2.806 180 T HA 0.582 4.940 4.350 0.013 0.000 0.290 180 T C 0.814 175.551 174.700 0.062 0.000 0.966 180 T CA 0.531 62.692 62.100 0.103 0.000 1.060 180 T CB 1.501 70.414 68.868 0.075 0.000 0.927 180 T HN 0.648 nan 8.240 nan 0.000 0.485 181 G N 2.137 111.002 108.800 0.108 0.000 2.527 181 G HA2 -0.240 3.727 3.960 0.013 0.000 0.227 181 G HA3 -0.240 3.727 3.960 0.013 0.000 0.227 181 G C -0.667 174.338 174.900 0.176 0.000 1.291 181 G CA -0.565 44.617 45.100 0.137 0.000 0.904 181 G HN 0.746 nan 8.290 nan 0.000 0.577 182 Y N 1.814 122.171 120.300 0.095 0.000 2.570 182 Y HA 0.467 5.025 4.550 0.013 0.000 0.336 182 Y C 0.863 176.746 175.900 -0.028 0.000 1.284 182 Y CA 0.049 58.284 58.100 0.224 0.000 1.761 182 Y CB -0.270 38.345 38.460 0.258 0.000 1.724 182 Y HN 1.014 nan 8.280 nan 0.000 0.455 183 V N 0.967 120.508 119.914 -0.623 0.000 2.709 183 V HA 0.712 4.839 4.120 0.013 0.000 0.308 183 V C 0.648 175.632 176.094 -1.851 0.000 1.062 183 V CA -0.449 61.255 62.300 -0.994 0.000 0.901 183 V CB 1.099 32.646 31.823 -0.460 0.000 1.003 183 V HN 0.473 nan 8.190 nan 0.000 0.425 184 A N 2.607 124.432 122.820 -1.658 0.000 2.125 184 A HA -0.071 4.257 4.320 0.013 0.000 0.219 184 A C 2.055 179.397 177.584 -0.404 0.000 1.156 184 A CA 2.282 53.729 52.037 -0.984 0.000 0.671 184 A CB -0.879 17.935 19.000 -0.310 0.000 0.794 184 A HN 1.481 nan 8.150 nan 0.000 0.459 185 T N -2.985 111.290 114.554 -0.464 0.000 2.962 185 T HA -0.097 4.260 4.350 0.013 0.000 0.270 185 T C 1.780 176.291 174.700 -0.316 0.000 1.088 185 T CA 1.392 63.273 62.100 -0.366 0.000 1.127 185 T CB -0.140 68.505 68.868 -0.371 0.000 0.883 185 T HN 0.518 nan 8.240 nan 0.000 0.493 186 R N -1.471 118.815 120.500 -0.356 0.000 2.344 186 R HA 0.161 4.509 4.340 0.013 0.000 0.209 186 R C 1.417 177.680 176.300 -0.063 0.000 0.886 186 R CA -0.195 55.761 56.100 -0.240 0.000 1.040 186 R CB 0.156 30.265 30.300 -0.317 0.000 1.114 186 R HN 0.355 nan 8.270 nan 0.000 0.547 187 W N 0.117 121.310 121.300 -0.179 0.000 2.421 187 W HA -0.109 4.559 4.660 0.013 0.000 0.270 187 W C 0.685 176.963 176.519 -0.401 0.000 1.233 187 W CA 0.712 57.845 57.345 -0.353 0.000 1.226 187 W CB -0.494 28.605 29.460 -0.602 0.000 1.121 187 W HN 0.153 nan 8.180 nan 0.000 0.579 188 Y N -0.439 120.007 120.300 0.242 0.000 2.467 188 Y HA 0.243 4.801 4.550 0.013 0.000 0.250 188 Y C 1.144 177.188 175.900 0.240 0.000 1.155 188 Y CA -0.397 57.840 58.100 0.228 0.000 1.249 188 Y CB -0.277 38.249 38.460 0.111 0.000 1.146 188 Y HN -0.440 nan 8.280 nan 0.000 0.524 189 R N 1.569 122.195 120.500 0.210 0.000 2.340 189 R HA 0.457 4.805 4.340 0.013 0.000 0.300 189 R C 0.296 176.524 176.300 -0.119 0.000 1.069 189 R CA -0.247 55.872 56.100 0.031 0.000 0.984 189 R CB 0.746 30.977 30.300 -0.114 0.000 1.003 189 R HN 0.178 nan 8.270 nan 0.000 0.459 190 A N 5.678 128.313 122.820 -0.308 0.000 2.498 190 A HA 0.146 4.473 4.320 0.013 0.000 0.239 190 A C -1.095 175.968 177.584 -0.868 0.000 1.068 190 A CA -0.970 50.508 52.037 -0.932 0.000 0.766 190 A CB 0.027 18.702 19.000 -0.542 0.000 1.003 190 A HN 0.484 nan 8.150 nan 0.000 0.497 191 P HA -0.216 nan 4.420 nan 0.000 0.218 191 P C 1.094 177.620 177.300 -1.289 0.000 1.148 191 P CA 1.599 64.055 63.100 -1.073 0.000 0.822 191 P CB 0.047 31.071 31.700 -1.127 0.000 0.784 192 E N 0.282 119.848 120.200 -1.057 0.000 2.204 192 E HA -0.147 4.211 4.350 0.013 0.000 0.194 192 E C 2.098 178.446 176.600 -0.419 0.000 0.989 192 E CA 0.795 56.781 56.400 -0.691 0.000 0.824 192 E CB -1.071 28.573 29.700 -0.093 0.000 0.756 192 E HN 0.328 nan 8.360 nan 0.000 0.477 193 I N -0.265 120.034 120.570 -0.452 0.000 2.731 193 I HA -0.037 4.141 4.170 0.013 0.000 0.260 193 I C 2.668 178.611 176.117 -0.291 0.000 1.138 193 I CA 0.297 61.371 61.300 -0.376 0.000 1.461 193 I CB 0.028 37.666 38.000 -0.604 0.000 1.128 193 I HN 0.030 nan 8.210 nan 0.000 0.438 194 M N 0.471 119.855 119.600 -0.359 0.000 2.149 194 M HA -0.164 4.324 4.480 0.013 0.000 0.261 194 M C 0.917 177.145 176.300 -0.119 0.000 1.064 194 M CA 1.951 57.103 55.300 -0.247 0.000 1.102 194 M CB 0.103 32.510 32.600 -0.322 0.000 1.369 194 M HN 0.242 nan 8.290 nan 0.000 0.408 195 L N -0.079 120.977 121.223 -0.277 0.000 3.066 195 L HA 0.281 4.629 4.340 0.013 0.000 0.265 195 L C -0.293 176.549 176.870 -0.045 0.000 1.232 195 L CA -0.342 54.418 54.840 -0.134 0.000 1.031 195 L CB -0.324 41.666 42.059 -0.114 0.000 1.379 195 L HN 0.342 nan 8.230 nan 0.000 0.563 196 N N -0.513 118.150 118.700 -0.063 0.000 2.699 196 N HA -0.248 4.500 4.740 0.013 0.000 0.256 196 N C 0.452 176.100 175.510 0.230 0.000 0.993 196 N CA 0.302 53.401 53.050 0.082 0.000 0.759 196 N CB -0.549 37.996 38.487 0.097 0.000 0.906 196 N HN 0.426 nan 8.380 nan 0.000 0.541 197 W N -0.072 121.252 121.300 0.040 0.000 2.388 197 W HA 0.079 4.746 4.660 0.013 0.000 0.294 197 W C 1.385 177.935 176.519 0.051 0.000 1.212 197 W CA 0.881 58.246 57.345 0.034 0.000 1.271 197 W CB -0.360 29.104 29.460 0.007 0.000 1.126 197 W HN 0.422 nan 8.180 nan 0.000 0.535 198 M N -2.969 116.817 119.600 0.310 0.000 2.833 198 M HA 0.272 4.760 4.480 0.013 0.000 0.270 198 M C -1.058 175.376 176.300 0.224 0.000 1.209 198 M CA -1.065 54.373 55.300 0.230 0.000 0.826 198 M CB 1.825 34.553 32.600 0.213 0.000 1.657 198 M HN -0.204 nan 8.290 nan 0.000 0.492 199 H N 2.250 121.360 119.070 0.066 0.000 3.082 199 H HA 0.355 4.918 4.556 0.013 0.000 0.275 199 H C -1.495 173.831 175.328 -0.004 0.000 1.032 199 H CA 0.553 56.581 56.048 -0.033 0.000 1.477 199 H CB -0.120 29.606 29.762 -0.059 0.000 1.520 199 H HN 0.515 nan 8.280 nan 0.000 0.521 200 Y N 3.262 123.383 120.300 -0.299 0.000 2.432 200 Y HA 0.422 4.980 4.550 0.013 0.000 0.322 200 Y C -0.210 175.492 175.900 -0.331 0.000 1.246 200 Y CA -1.265 56.696 58.100 -0.232 0.000 1.268 200 Y CB 0.685 39.068 38.460 -0.127 0.000 1.276 200 Y HN 0.746 nan 8.280 nan 0.000 0.499 201 N N -1.010 117.724 118.700 0.058 0.000 3.379 201 N HA 0.239 4.987 4.740 0.013 0.000 0.350 201 N C 0.262 175.787 175.510 0.025 0.000 1.553 201 N CA -0.788 52.245 53.050 -0.027 0.000 0.712 201 N CB 0.452 38.900 38.487 -0.065 0.000 1.880 201 N HN 0.691 nan 8.380 nan 0.000 0.648 202 Q N -0.875 118.853 119.800 -0.120 0.000 2.152 202 Q HA -0.149 4.199 4.340 0.013 0.000 0.206 202 Q C 1.102 176.983 176.000 -0.199 0.000 0.985 202 Q CA 2.371 57.960 55.803 -0.357 0.000 0.863 202 Q CB -0.695 27.619 28.738 -0.708 0.000 0.904 202 Q HN 0.871 nan 8.270 nan 0.000 0.422 203 T N -1.132 113.389 114.554 -0.054 0.000 3.051 203 T HA -0.072 4.286 4.350 0.013 0.000 0.269 203 T C 1.959 176.729 174.700 0.117 0.000 1.127 203 T CA 0.936 63.071 62.100 0.058 0.000 1.107 203 T CB -0.687 68.227 68.868 0.076 0.000 0.898 203 T HN 0.291 nan 8.240 nan 0.000 0.517 204 V N 0.444 120.403 119.914 0.075 0.000 2.392 204 V HA -0.192 3.936 4.120 0.013 0.000 0.249 204 V C 2.083 178.267 176.094 0.149 0.000 1.059 204 V CA 2.017 64.350 62.300 0.054 0.000 1.051 204 V CB -0.814 30.949 31.823 -0.100 0.000 0.658 204 V HN 0.245 nan 8.190 nan 0.000 0.455 205 D N 0.457 120.959 120.400 0.171 0.000 2.178 205 D HA -0.030 4.618 4.640 0.013 0.000 0.202 205 D C 2.196 178.609 176.300 0.188 0.000 0.974 205 D CA 1.284 55.404 54.000 0.200 0.000 0.841 205 D CB -0.107 40.881 40.800 0.312 0.000 0.953 205 D HN 0.422 nan 8.370 nan 0.000 0.478 206 I N 0.365 121.062 120.570 0.211 0.000 2.315 206 I HA -0.208 3.970 4.170 0.013 0.000 0.248 206 I C 2.356 178.582 176.117 0.182 0.000 1.117 206 I CA 0.646 62.047 61.300 0.168 0.000 1.404 206 I CB -0.975 37.122 38.000 0.161 0.000 1.071 206 I HN 0.273 nan 8.210 nan 0.000 0.419 207 W N 2.249 123.592 121.300 0.071 0.000 2.335 207 W HA -0.245 4.422 4.660 0.012 0.000 0.311 207 W C 2.547 179.131 176.519 0.108 0.000 1.213 207 W CA 1.955 59.352 57.345 0.087 0.000 1.274 207 W CB -0.332 29.162 29.460 0.057 0.000 1.148 207 W HN 0.108 nan 8.180 nan 0.000 0.498 208 S N 0.784 116.677 115.700 0.322 0.000 2.370 208 S HA -0.203 4.275 4.470 0.013 0.000 0.226 208 S C 1.838 176.497 174.600 0.098 0.000 1.033 208 S CA 1.771 60.112 58.200 0.236 0.000 1.011 208 S CB -0.818 62.484 63.200 0.170 0.000 0.852 208 S HN 0.143 nan 8.310 nan 0.000 0.457 209 V N 1.756 121.696 119.914 0.043 0.000 2.343 209 V HA -0.144 3.983 4.120 0.013 0.000 0.247 209 V C 2.657 178.730 176.094 -0.036 0.000 1.051 209 V CA 1.879 64.177 62.300 -0.005 0.000 1.036 209 V CB -1.583 30.238 31.823 -0.004 0.000 0.654 209 V HN 0.588 nan 8.190 nan 0.000 0.451 210 G N -0.970 107.776 108.800 -0.089 0.000 2.446 210 G HA2 -0.289 3.679 3.960 0.013 0.000 0.217 210 G HA3 -0.289 3.679 3.960 0.013 0.000 0.217 210 G C 1.735 176.517 174.900 -0.197 0.000 1.168 210 G CA 1.422 46.413 45.100 -0.181 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.551 211 C N 0.197 119.398 119.300 -0.165 0.000 2.429 211 C HA 0.067 4.535 4.460 0.013 0.000 0.277 211 C C 2.845 177.871 174.990 0.060 0.000 1.262 211 C CA 0.476 59.448 59.018 -0.078 0.000 1.733 211 C CB -0.970 26.831 27.740 0.102 0.000 2.010 211 C HN 0.470 nan 8.230 nan 0.000 0.483 212 I N 0.400 121.036 120.570 0.110 0.000 2.233 212 I HA -0.244 3.934 4.170 0.013 0.000 0.243 212 I C 2.644 178.765 176.117 0.007 0.000 1.093 212 I CA 1.623 62.970 61.300 0.077 0.000 1.380 212 I CB -0.471 37.517 38.000 -0.021 0.000 1.067 212 I HN 0.336 nan 8.210 nan 0.000 0.413 213 M N 0.953 120.533 119.600 -0.032 0.000 2.080 213 M HA -0.255 4.233 4.480 0.013 0.000 0.260 213 M C 2.382 178.612 176.300 -0.117 0.000 1.068 213 M CA 2.371 57.639 55.300 -0.053 0.000 1.109 213 M CB -0.161 32.398 32.600 -0.067 0.000 1.342 213 M HN 0.251 nan 8.290 nan 0.000 0.405 214 A N -0.134 122.574 122.820 -0.187 0.000 1.902 214 A HA -0.245 4.083 4.320 0.013 0.000 0.217 214 A C 1.973 179.517 177.584 -0.067 0.000 1.181 214 A CA 2.076 53.977 52.037 -0.226 0.000 0.623 214 A CB -0.991 17.874 19.000 -0.225 0.000 0.818 214 A HN 0.740 nan 8.150 nan 0.000 0.443 215 E N -0.074 120.103 120.200 -0.039 0.000 2.085 215 E HA -0.172 4.186 4.350 0.013 0.000 0.194 215 E C 1.891 178.498 176.600 0.012 0.000 0.994 215 E CA 1.199 57.601 56.400 0.002 0.000 0.801 215 E CB -0.236 29.506 29.700 0.070 0.000 0.743 215 E HN 0.646 nan 8.360 nan 0.000 0.453 216 L N 0.420 121.650 121.223 0.011 0.000 2.131 216 L HA -0.189 4.158 4.340 0.013 0.000 0.210 216 L C 2.474 179.360 176.870 0.027 0.000 1.092 216 L CA 0.737 55.590 54.840 0.022 0.000 0.759 216 L CB -0.339 41.742 42.059 0.035 0.000 0.903 216 L HN 0.261 nan 8.230 nan 0.000 0.435 217 L N -0.666 120.560 121.223 0.006 0.000 2.131 217 L HA -0.106 4.242 4.340 0.013 0.000 0.206 217 L C 2.622 179.516 176.870 0.040 0.000 1.087 217 L CA 1.686 56.533 54.840 0.013 0.000 0.767 217 L CB -0.460 41.564 42.059 -0.058 0.000 0.917 217 L HN 0.418 nan 8.230 nan 0.000 0.441 218 T N -5.120 109.460 114.554 0.043 0.000 3.015 218 T HA 0.231 4.589 4.350 0.013 0.000 0.250 218 T C 1.500 176.208 174.700 0.013 0.000 1.057 218 T CA 0.529 62.653 62.100 0.040 0.000 1.066 218 T CB 0.747 69.641 68.868 0.043 0.000 0.959 218 T HN 0.369 nan 8.240 nan 0.000 0.488 219 G N 1.924 110.730 108.800 0.011 0.000 2.179 219 G HA2 -0.199 3.769 3.960 0.013 0.000 0.260 219 G HA3 -0.199 3.769 3.960 0.013 0.000 0.260 219 G C 0.022 174.919 174.900 -0.006 0.000 0.977 219 G CA -0.117 44.987 45.100 0.006 0.000 0.641 219 G HN 0.669 nan 8.290 nan 0.000 0.533 220 R N 0.326 120.810 120.500 -0.027 0.000 2.686 220 R HA 0.548 4.896 4.340 0.013 0.000 0.286 220 R C -0.044 176.189 176.300 -0.112 0.000 0.969 220 R CA -0.456 55.603 56.100 -0.068 0.000 0.898 220 R CB 0.700 30.945 30.300 -0.091 0.000 1.183 220 R HN 0.150 nan 8.270 nan 0.000 0.456 221 T N 2.965 117.413 114.554 -0.176 0.000 2.871 221 T HA -0.042 4.316 4.350 0.013 0.000 0.296 221 T C 1.639 176.112 174.700 -0.379 0.000 0.998 221 T CA -0.133 61.785 62.100 -0.302 0.000 1.162 221 T CB 0.444 68.951 68.868 -0.601 0.000 0.947 221 T HN 0.352 nan 8.240 nan 0.000 0.536 222 L N 3.016 123.979 121.223 -0.434 0.000 2.005 222 L HA 0.193 4.541 4.340 0.013 0.000 0.207 222 L C 0.567 176.954 176.870 -0.805 0.000 1.072 222 L CA 1.693 56.133 54.840 -0.667 0.000 0.744 222 L CB -0.279 41.258 42.059 -0.869 0.000 0.895 222 L HN 0.717 nan 8.230 nan 0.000 0.433 223 F N 1.064 120.844 119.950 -0.282 0.000 2.449 223 F HA 0.367 4.902 4.527 0.013 0.000 0.329 223 F C -2.004 173.494 175.800 -0.505 0.000 1.245 223 F CA -1.747 56.101 58.000 -0.253 0.000 1.193 223 F CB 0.385 39.340 39.000 -0.075 0.000 1.425 223 F HN 0.038 nan 8.300 nan 0.000 0.544 224 P HA 0.118 nan 4.420 nan 0.000 0.231 224 P C 0.564 177.665 177.300 -0.332 0.000 1.811 224 P CA 0.218 62.578 63.100 -1.233 0.000 1.051 224 P CB 0.308 31.389 31.700 -1.032 0.000 1.951 225 G N 1.483 110.265 108.800 -0.031 0.000 2.491 225 G HA2 0.183 4.151 3.960 0.013 0.000 0.242 225 G HA3 0.183 4.151 3.960 0.013 0.000 0.242 225 G C 1.150 176.328 174.900 0.465 0.000 1.266 225 G CA -0.180 45.056 45.100 0.227 0.000 0.844 225 G HN 0.345 nan 8.290 nan 0.000 0.571 226 T N -1.774 112.999 114.554 0.366 0.000 3.113 226 T HA 0.210 4.568 4.350 0.013 0.000 0.256 226 T C 0.357 175.219 174.700 0.270 0.000 1.131 226 T CA 0.764 63.092 62.100 0.379 0.000 1.074 226 T CB -0.341 68.638 68.868 0.185 0.000 0.944 226 T HN 0.803 nan 8.240 nan 0.000 0.516 227 D N -2.206 118.327 120.400 0.222 0.000 2.808 227 D HA 0.135 4.783 4.640 0.013 0.000 0.294 227 D C 0.354 176.756 176.300 0.170 0.000 1.278 227 D CA -0.887 53.229 54.000 0.194 0.000 0.756 227 D CB 0.007 40.909 40.800 0.170 0.000 1.271 227 D HN -0.040 nan 8.370 nan 0.000 0.425 228 H N -0.510 118.585 119.070 0.041 0.000 2.319 228 H HA -0.100 4.464 4.556 0.013 0.000 0.297 228 H C 1.502 176.847 175.328 0.028 0.000 1.097 228 H CA 1.595 57.650 56.048 0.012 0.000 1.285 228 H CB 0.079 29.827 29.762 -0.023 0.000 1.368 228 H HN 0.316 nan 8.280 nan 0.000 0.495 229 I N 0.852 121.525 120.570 0.172 0.000 2.202 229 I HA -0.199 3.978 4.170 0.013 0.000 0.242 229 I C 2.321 178.518 176.117 0.134 0.000 1.091 229 I CA 1.206 62.589 61.300 0.140 0.000 1.368 229 I CB -1.076 36.979 38.000 0.091 0.000 1.058 229 I HN 0.208 nan 8.210 nan 0.000 0.410 230 D N 0.614 121.086 120.400 0.120 0.000 2.104 230 D HA -0.271 4.377 4.640 0.013 0.000 0.194 230 D C 2.269 178.626 176.300 0.095 0.000 0.994 230 D CA 1.476 55.540 54.000 0.107 0.000 0.830 230 D CB -0.006 40.863 40.800 0.115 0.000 0.959 230 D HN 0.312 nan 8.370 nan 0.000 0.452 231 Q N -0.775 119.081 119.800 0.093 0.000 2.084 231 Q HA -0.166 4.182 4.340 0.013 0.000 0.202 231 Q C 2.203 178.193 176.000 -0.017 0.000 0.978 231 Q CA 1.139 56.976 55.803 0.056 0.000 0.844 231 Q CB -0.219 28.549 28.738 0.050 0.000 0.898 231 Q HN 0.380 nan 8.270 nan 0.000 0.426 232 L N 0.979 122.206 121.223 0.008 0.000 2.046 232 L HA -0.190 4.157 4.340 0.013 0.000 0.208 232 L C 1.868 178.750 176.870 0.020 0.000 1.077 232 L CA 1.904 56.744 54.840 0.001 0.000 0.747 232 L CB -0.260 41.866 42.059 0.112 0.000 0.896 232 L HN 0.062 nan 8.230 nan 0.000 0.432 233 K N -0.640 119.798 120.400 0.062 0.000 2.057 233 K HA -0.153 4.175 4.320 0.013 0.000 0.207 233 K C 2.080 178.705 176.600 0.042 0.000 1.049 233 K CA 1.722 58.044 56.287 0.057 0.000 0.931 233 K CB -0.385 32.158 32.500 0.071 0.000 0.714 233 K HN 0.344 nan 8.250 nan 0.000 0.440 234 L N 0.765 122.015 121.223 0.046 0.000 2.012 234 L HA -0.218 4.130 4.340 0.013 0.000 0.210 234 L C 2.410 179.314 176.870 0.057 0.000 1.073 234 L CA 1.285 56.184 54.840 0.098 0.000 0.748 234 L CB -0.505 41.658 42.059 0.174 0.000 0.891 234 L HN 0.184 nan 8.230 nan 0.000 0.431 235 I N -0.207 120.222 120.570 -0.235 0.000 2.179 235 I HA -0.326 3.852 4.170 0.013 0.000 0.242 235 I C 2.400 178.484 176.117 -0.055 0.000 1.088 235 I CA 1.445 62.445 61.300 -0.499 0.000 1.357 235 I CB -0.213 37.462 38.000 -0.542 0.000 1.051 235 I HN 0.210 nan 8.210 nan 0.000 0.409 236 L N -0.027 121.198 121.223 0.004 0.000 2.201 236 L HA -0.151 4.197 4.340 0.013 0.000 0.212 236 L C 2.672 179.591 176.870 0.082 0.000 1.105 236 L CA 0.879 55.759 54.840 0.067 0.000 0.775 236 L CB -0.611 41.483 42.059 0.058 0.000 0.913 236 L HN 0.236 nan 8.230 nan 0.000 0.440 237 R N 0.540 121.084 120.500 0.074 0.000 2.081 237 R HA -0.203 4.145 4.340 0.013 0.000 0.235 237 R C 2.297 178.653 176.300 0.094 0.000 1.131 237 R CA 1.444 57.586 56.100 0.071 0.000 0.960 237 R CB -0.125 30.207 30.300 0.053 0.000 0.856 237 R HN 0.211 nan 8.270 nan 0.000 0.436 238 L N 0.215 121.522 121.223 0.140 0.000 2.049 238 L HA -0.062 4.286 4.340 0.013 0.000 0.203 238 L C 1.957 178.986 176.870 0.266 0.000 1.074 238 L CA 1.537 56.468 54.840 0.151 0.000 0.749 238 L CB -0.023 42.149 42.059 0.188 0.000 0.907 238 L HN 0.170 nan 8.230 nan 0.000 0.439 239 V N -2.326 117.766 119.914 0.296 0.000 3.647 239 V HA 0.569 4.697 4.120 0.013 0.000 0.279 239 V C 0.868 177.093 176.094 0.219 0.000 1.314 239 V CA 0.086 62.589 62.300 0.338 0.000 1.125 239 V CB -1.186 30.881 31.823 0.406 0.000 0.907 239 V HN 0.633 nan 8.190 nan 0.000 0.434 240 G N 1.117 110.014 108.800 0.162 0.000 2.712 240 G HA2 -0.063 3.905 3.960 0.013 0.000 0.686 240 G HA3 -0.063 3.905 3.960 0.013 0.000 0.686 240 G C -0.240 174.714 174.900 0.089 0.000 1.321 240 G CA -0.313 44.852 45.100 0.108 0.000 0.813 240 G HN 1.327 nan 8.290 nan 0.000 0.599 241 T N 0.709 115.294 114.554 0.051 0.000 2.898 241 T HA 0.604 4.962 4.350 0.013 0.000 0.301 241 T C -1.606 173.103 174.700 0.015 0.000 1.049 241 T CA -0.471 61.644 62.100 0.024 0.000 1.095 241 T CB 1.345 70.207 68.868 -0.010 0.000 0.976 241 T HN 0.704 nan 8.240 nan 0.000 0.539 242 P HA 0.270 nan 4.420 nan 0.000 0.269 242 P C 0.502 177.775 177.300 -0.045 0.000 1.209 242 P CA -0.194 62.883 63.100 -0.038 0.000 0.776 242 P CB 0.274 31.895 31.700 -0.131 0.000 0.876 243 G N 0.612 109.395 108.800 -0.028 0.000 2.547 243 G HA2 0.377 4.345 3.960 0.013 0.000 0.291 243 G HA3 0.377 4.345 3.960 0.013 0.000 0.291 243 G C 1.154 176.026 174.900 -0.046 0.000 1.211 243 G CA -0.084 45.000 45.100 -0.028 0.000 0.950 243 G HN 0.477 nan 8.290 nan 0.000 0.504 244 A N -0.769 122.028 122.820 -0.038 0.000 1.917 244 A HA -0.121 4.207 4.320 0.013 0.000 0.219 244 A C 2.048 179.607 177.584 -0.042 0.000 1.182 244 A CA 2.244 54.255 52.037 -0.043 0.000 0.633 244 A CB -0.632 18.350 19.000 -0.031 0.000 0.819 244 A HN 0.782 nan 8.150 nan 0.000 0.448 245 E N -0.850 119.333 120.200 -0.028 0.000 2.038 245 E HA -0.218 4.140 4.350 0.013 0.000 0.195 245 E C 1.935 178.519 176.600 -0.027 0.000 1.000 245 E CA 1.504 57.892 56.400 -0.019 0.000 0.803 245 E CB -0.195 29.502 29.700 -0.005 0.000 0.750 245 E HN 0.476 nan 8.360 nan 0.000 0.448 246 L N 0.907 122.109 121.223 -0.035 0.000 2.056 246 L HA -0.112 4.235 4.340 0.013 0.000 0.207 246 L C 2.159 178.960 176.870 -0.114 0.000 1.078 246 L CA 1.323 56.132 54.840 -0.050 0.000 0.749 246 L CB -0.457 41.578 42.059 -0.039 0.000 0.901 246 L HN 0.203 nan 8.230 nan 0.000 0.433 247 L N -0.432 120.709 121.223 -0.137 0.000 2.013 247 L HA -0.316 4.032 4.340 0.013 0.000 0.212 247 L C 2.618 179.409 176.870 -0.132 0.000 1.073 247 L CA 1.788 56.523 54.840 -0.176 0.000 0.753 247 L CB -0.599 41.375 42.059 -0.142 0.000 0.890 247 L HN 0.271 nan 8.230 nan 0.000 0.432 248 K N 0.011 120.362 120.400 -0.082 0.000 2.113 248 K HA -0.215 4.113 4.320 0.013 0.000 0.208 248 K C 1.974 178.547 176.600 -0.044 0.000 1.047 248 K CA 1.478 57.733 56.287 -0.054 0.000 0.928 248 K CB -0.107 32.373 32.500 -0.033 0.000 0.716 248 K HN 0.326 nan 8.250 nan 0.000 0.446 249 K N 0.529 120.904 120.400 -0.041 0.000 2.432 249 K HA 0.046 4.374 4.320 0.013 0.000 0.196 249 K C 0.443 177.039 176.600 -0.006 0.000 1.038 249 K CA 0.322 56.604 56.287 -0.008 0.000 0.986 249 K CB 0.116 32.626 32.500 0.015 0.000 0.782 249 K HN 0.128 nan 8.250 nan 0.000 0.485 250 I N 2.720 123.244 120.570 -0.076 0.000 2.357 250 I HA -0.075 4.103 4.170 0.013 0.000 0.300 250 I C 1.294 177.390 176.117 -0.035 0.000 1.159 250 I CA -0.165 61.079 61.300 -0.094 0.000 1.339 250 I CB 0.639 38.433 38.000 -0.343 0.000 1.458 250 I HN 0.137 nan 8.210 nan 0.000 0.577 251 S N 2.221 117.940 115.700 0.030 0.000 2.447 251 S HA -0.114 4.364 4.470 0.013 0.000 0.233 251 S C 1.190 175.810 174.600 0.033 0.000 1.006 251 S CA 0.063 58.283 58.200 0.032 0.000 0.957 251 S CB -0.105 63.127 63.200 0.053 0.000 0.773 251 S HN 0.605 nan 8.310 nan 0.000 0.507 252 S N 1.614 117.345 115.700 0.053 0.000 2.430 252 S HA 0.146 4.624 4.470 0.013 0.000 0.282 252 S C 0.975 175.588 174.600 0.021 0.000 1.186 252 S CA -0.527 57.708 58.200 0.057 0.000 1.060 252 S CB 0.513 63.781 63.200 0.114 0.000 0.966 252 S HN 0.557 nan 8.310 nan 0.000 0.501 253 E N 3.857 124.066 120.200 0.016 0.000 2.085 253 E HA -0.144 4.214 4.350 0.013 0.000 0.194 253 E C 1.903 178.511 176.600 0.014 0.000 0.994 253 E CA 1.442 57.844 56.400 0.004 0.000 0.801 253 E CB -0.269 29.434 29.700 0.006 0.000 0.743 253 E HN 0.747 nan 8.360 nan 0.000 0.453 254 S N -0.374 115.345 115.700 0.033 0.000 2.348 254 S HA -0.167 4.311 4.470 0.013 0.000 0.221 254 S C 2.030 176.680 174.600 0.082 0.000 1.033 254 S CA 1.401 59.631 58.200 0.050 0.000 1.010 254 S CB -0.328 62.901 63.200 0.047 0.000 0.891 254 S HN 0.444 nan 8.310 nan 0.000 0.442 255 A N 1.573 124.452 122.820 0.098 0.000 1.902 255 A HA -0.077 4.251 4.320 0.013 0.000 0.217 255 A C 2.195 179.792 177.584 0.022 0.000 1.181 255 A CA 1.728 53.856 52.037 0.152 0.000 0.623 255 A CB -0.743 18.413 19.000 0.260 0.000 0.818 255 A HN 0.627 nan 8.150 nan 0.000 0.443 256 R N -0.042 120.411 120.500 -0.079 0.000 2.081 256 R HA -0.161 4.187 4.340 0.013 0.000 0.235 256 R C 2.228 178.475 176.300 -0.088 0.000 1.131 256 R CA 1.651 57.656 56.100 -0.158 0.000 0.960 256 R CB -0.404 29.815 30.300 -0.135 0.000 0.856 256 R HN 0.708 nan 8.270 nan 0.000 0.436 257 N N -0.369 118.321 118.700 -0.017 0.000 2.120 257 N HA -0.239 4.509 4.740 0.013 0.000 0.188 257 N C 1.746 177.282 175.510 0.044 0.000 1.024 257 N CA 1.377 54.431 53.050 0.008 0.000 0.852 257 N CB -0.149 38.356 38.487 0.031 0.000 1.003 257 N HN 0.282 nan 8.380 nan 0.000 0.424 258 Y N 1.831 122.120 120.300 -0.018 0.000 2.163 258 Y HA -0.102 4.456 4.550 0.013 0.000 0.288 258 Y C 2.374 178.270 175.900 -0.006 0.000 1.136 258 Y CA 1.054 59.156 58.100 0.003 0.000 1.147 258 Y CB -0.541 37.941 38.460 0.036 0.000 0.987 258 Y HN 0.002 nan 8.280 nan 0.000 0.509 259 I N 0.958 121.397 120.570 -0.218 0.000 2.185 259 I HA -0.393 3.785 4.170 0.013 0.000 0.246 259 I C 2.167 178.116 176.117 -0.279 0.000 1.088 259 I CA 1.894 63.012 61.300 -0.304 0.000 1.347 259 I CB -1.341 36.493 38.000 -0.276 0.000 1.041 259 I HN 0.475 nan 8.210 nan 0.000 0.415 260 Q N -0.043 119.640 119.800 -0.196 0.000 2.364 260 Q HA -0.131 4.217 4.340 0.013 0.000 0.207 260 Q C 2.100 178.019 176.000 -0.135 0.000 0.970 260 Q CA 1.545 57.263 55.803 -0.141 0.000 0.888 260 Q CB -0.151 28.529 28.738 -0.096 0.000 0.951 260 Q HN 0.621 nan 8.270 nan 0.000 0.469 261 S N -0.245 115.346 115.700 -0.182 0.000 2.522 261 S HA 0.044 4.521 4.470 0.013 0.000 0.227 261 S C 0.813 175.321 174.600 -0.153 0.000 0.986 261 S CA -0.113 58.004 58.200 -0.138 0.000 0.929 261 S CB -0.096 63.049 63.200 -0.092 0.000 0.769 261 S HN 0.161 nan 8.310 nan 0.000 0.529 262 L N 2.561 123.652 121.223 -0.219 0.000 2.371 262 L HA 0.314 4.662 4.340 0.013 0.000 0.272 262 L C 0.209 177.024 176.870 -0.092 0.000 1.124 262 L CA -0.599 54.143 54.840 -0.163 0.000 0.816 262 L CB 0.655 42.593 42.059 -0.202 0.000 1.129 262 L HN 0.035 nan 8.230 nan 0.000 0.448 263 T N 2.580 117.100 114.554 -0.056 0.000 2.902 263 T HA 0.019 4.377 4.350 0.013 0.000 0.301 263 T C 0.226 174.908 174.700 -0.030 0.000 1.012 263 T CA -0.218 61.861 62.100 -0.034 0.000 1.151 263 T CB 0.245 69.103 68.868 -0.018 0.000 0.946 263 T HN 0.476 nan 8.240 nan 0.000 0.542 264 Q N 2.629 122.413 119.800 -0.026 0.000 2.337 264 Q HA 0.307 4.654 4.340 0.013 0.000 0.270 264 Q C -0.282 175.717 176.000 -0.003 0.000 1.002 264 Q CA 0.454 56.247 55.803 -0.017 0.000 0.888 264 Q CB 0.504 29.232 28.738 -0.017 0.000 1.222 264 Q HN 0.565 nan 8.270 nan 0.000 0.400 265 M N 3.796 123.400 119.600 0.008 0.000 2.457 265 M HA 0.453 4.941 4.480 0.013 0.000 0.300 265 M C -2.391 173.929 176.300 0.034 0.000 1.141 265 M CA -2.106 53.207 55.300 0.022 0.000 0.901 265 M CB 2.417 35.034 32.600 0.028 0.000 1.687 265 M HN 0.398 nan 8.290 nan 0.000 0.449 266 P HA 0.202 nan 4.420 nan 0.000 0.281 266 P C -1.292 176.055 177.300 0.077 0.000 1.249 266 P CA -0.576 62.554 63.100 0.050 0.000 0.810 266 P CB 0.781 32.505 31.700 0.041 0.000 1.008 267 K N 2.367 122.825 120.400 0.097 0.000 2.524 267 K HA 0.051 4.379 4.320 0.013 0.000 0.279 267 K C 0.259 176.953 176.600 0.156 0.000 0.993 267 K CA 0.187 56.565 56.287 0.152 0.000 1.030 267 K CB 0.039 32.624 32.500 0.142 0.000 0.891 267 K HN 0.428 nan 8.250 nan 0.000 0.488 268 M N 2.601 122.325 119.600 0.207 0.000 2.227 268 M HA 0.039 4.527 4.480 0.013 0.000 0.316 268 M C 0.635 177.091 176.300 0.261 0.000 1.144 268 M CA -0.409 54.990 55.300 0.165 0.000 1.121 268 M CB 0.512 33.159 32.600 0.078 0.000 1.440 268 M HN 0.572 nan 8.290 nan 0.000 0.473 269 N N 0.966 119.770 118.700 0.173 0.000 2.405 269 N HA 0.044 4.792 4.740 0.013 0.000 0.260 269 N C -0.024 175.646 175.510 0.267 0.000 1.152 269 N CA 0.198 53.367 53.050 0.199 0.000 0.948 269 N CB 0.405 38.953 38.487 0.102 0.000 1.111 269 N HN 0.446 nan 8.380 nan 0.000 0.485 270 F N 2.520 122.508 119.950 0.063 0.000 2.293 270 F HA -0.019 4.515 4.527 0.013 0.000 0.300 270 F C 2.268 178.164 175.800 0.160 0.000 1.086 270 F CA 0.788 58.875 58.000 0.145 0.000 1.375 270 F CB -0.658 38.462 39.000 0.201 0.000 1.045 270 F HN 0.673 nan 8.300 nan 0.000 0.516 271 A N -0.136 122.843 122.820 0.264 0.000 2.015 271 A HA -0.194 4.134 4.320 0.013 0.000 0.219 271 A C 1.908 179.540 177.584 0.079 0.000 1.163 271 A CA 1.846 53.977 52.037 0.156 0.000 0.646 271 A CB -0.924 18.138 19.000 0.104 0.000 0.806 271 A HN 0.496 nan 8.150 nan 0.000 0.448 272 N N -0.878 117.847 118.700 0.043 0.000 2.424 272 N HA 0.050 4.798 4.740 0.013 0.000 0.178 272 N C 1.222 176.661 175.510 -0.119 0.000 1.060 272 N CA 0.594 53.630 53.050 -0.023 0.000 0.901 272 N CB 0.286 38.765 38.487 -0.014 0.000 0.979 272 N HN 0.272 nan 8.380 nan 0.000 0.451 273 V N -0.005 119.779 119.914 -0.216 0.000 2.446 273 V HA -0.020 4.108 4.120 0.013 0.000 0.244 273 V C 0.234 175.927 176.094 -0.669 0.000 1.039 273 V CA 1.196 63.165 62.300 -0.551 0.000 1.045 273 V CB -0.202 31.080 31.823 -0.902 0.000 0.681 273 V HN 0.171 nan 8.190 nan 0.000 0.459 274 F N 0.548 120.437 119.950 -0.102 0.000 2.578 274 F HA 0.480 5.016 4.527 0.014 0.000 0.314 274 F C 0.323 176.094 175.800 -0.048 0.000 1.225 274 F CA -0.556 57.392 58.000 -0.087 0.000 1.215 274 F CB -0.450 38.495 39.000 -0.091 0.000 1.448 274 F HN -0.040 nan 8.300 nan 0.000 0.548 275 I N 1.643 122.235 120.570 0.036 0.000 2.741 275 I HA 0.083 4.261 4.170 0.013 0.000 0.288 275 I C 1.417 177.563 176.117 0.047 0.000 1.192 275 I CA 1.075 62.392 61.300 0.029 0.000 1.426 275 I CB -0.142 37.853 38.000 -0.008 0.000 1.367 275 I HN 0.765 nan 8.210 nan 0.000 0.563 276 G N 4.007 112.835 108.800 0.046 0.000 2.195 276 G HA2 -0.208 3.760 3.960 0.013 0.000 0.246 276 G HA3 -0.208 3.760 3.960 0.013 0.000 0.246 276 G C 0.374 175.303 174.900 0.048 0.000 0.984 276 G CA -0.080 45.045 45.100 0.041 0.000 0.633 276 G HN 1.022 nan 8.290 nan 0.000 0.525 277 A N 0.114 122.970 122.820 0.061 0.000 2.371 277 A HA 0.586 4.914 4.320 0.013 0.000 0.257 277 A C 0.725 178.322 177.584 0.022 0.000 1.089 277 A CA 0.298 52.359 52.037 0.041 0.000 0.794 277 A CB 0.275 19.293 19.000 0.030 0.000 1.029 277 A HN 0.784 nan 8.150 nan 0.000 0.488 278 N N 1.945 120.657 118.700 0.020 0.000 2.223 278 N HA -0.038 4.710 4.740 0.013 0.000 0.271 278 N C -1.725 173.770 175.510 -0.026 0.000 1.315 278 N CA -0.977 52.090 53.050 0.027 0.000 0.835 278 N CB 0.672 39.223 38.487 0.106 0.000 1.066 278 N HN 0.222 nan 8.380 nan 0.000 0.486 279 P HA -0.114 nan 4.420 nan 0.000 0.219 279 P C 1.466 178.751 177.300 -0.025 0.000 1.146 279 P CA 1.023 64.121 63.100 -0.002 0.000 0.808 279 P CB 0.247 31.957 31.700 0.017 0.000 0.779 280 L N -1.316 119.902 121.223 -0.008 0.000 2.093 280 L HA -0.137 4.210 4.340 0.013 0.000 0.208 280 L C 2.454 179.172 176.870 -0.254 0.000 1.085 280 L CA 1.439 56.294 54.840 0.025 0.000 0.755 280 L CB -1.113 41.048 42.059 0.170 0.000 0.904 280 L HN -0.028 nan 8.230 nan 0.000 0.435 281 A N -0.197 122.281 122.820 -0.569 0.000 1.898 281 A HA -0.130 4.198 4.320 0.013 0.000 0.216 281 A C 2.344 179.622 177.584 -0.511 0.000 1.181 281 A CA 1.556 53.021 52.037 -0.952 0.000 0.620 281 A CB -0.768 17.732 19.000 -0.833 0.000 0.819 281 A HN 0.164 nan 8.150 nan 0.000 0.442 282 V N 0.550 120.299 119.914 -0.276 0.000 2.287 282 V HA -0.306 3.822 4.120 0.013 0.000 0.248 282 V C 2.340 178.372 176.094 -0.104 0.000 1.053 282 V CA 2.619 64.852 62.300 -0.112 0.000 1.027 282 V CB -0.870 30.971 31.823 0.031 0.000 0.646 282 V HN 0.739 nan 8.190 nan 0.000 0.447 283 D N -0.464 119.872 120.400 -0.107 0.000 2.097 283 D HA -0.195 4.453 4.640 0.013 0.000 0.195 283 D C 1.971 178.164 176.300 -0.177 0.000 0.989 283 D CA 1.321 55.278 54.000 -0.070 0.000 0.827 283 D CB -0.133 40.713 40.800 0.075 0.000 0.966 283 D HN 0.268 nan 8.370 nan 0.000 0.456 284 L N 0.234 121.229 121.223 -0.380 0.000 2.017 284 L HA -0.066 4.282 4.340 0.013 0.000 0.208 284 L C 2.127 178.817 176.870 -0.300 0.000 1.073 284 L CA 1.470 55.982 54.840 -0.547 0.000 0.745 284 L CB -0.603 41.013 42.059 -0.738 0.000 0.894 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 L N -0.647 120.416 121.223 -0.267 0.000 2.042 285 L HA -0.263 4.085 4.340 0.013 0.000 0.210 285 L C 2.541 179.388 176.870 -0.039 0.000 1.076 285 L CA 1.669 56.425 54.840 -0.139 0.000 0.749 285 L CB -0.641 41.311 42.059 -0.180 0.000 0.893 285 L HN 0.386 nan 8.230 nan 0.000 0.432 286 E N 0.025 120.094 120.200 -0.218 0.000 2.110 286 E HA -0.234 4.124 4.350 0.013 0.000 0.193 286 E C 2.103 178.561 176.600 -0.237 0.000 0.988 286 E CA 1.121 57.213 56.400 -0.514 0.000 0.804 286 E CB -0.010 29.346 29.700 -0.572 0.000 0.745 286 E HN 0.486 nan 8.360 nan 0.000 0.458 287 K N -0.151 120.160 120.400 -0.148 0.000 2.296 287 K HA 0.047 4.374 4.320 0.013 0.000 0.200 287 K C 2.003 178.592 176.600 -0.018 0.000 1.048 287 K CA 0.669 56.917 56.287 -0.066 0.000 0.966 287 K CB 0.116 32.587 32.500 -0.048 0.000 0.754 287 K HN 0.126 nan 8.250 nan 0.000 0.466 288 M N 0.274 119.850 119.600 -0.039 0.000 2.357 288 M HA 0.016 4.504 4.480 0.013 0.000 0.266 288 M C 0.810 177.124 176.300 0.022 0.000 1.095 288 M CA 0.969 56.268 55.300 -0.002 0.000 1.156 288 M CB 0.261 32.831 32.600 -0.050 0.000 1.365 288 M HN -0.014 nan 8.290 nan 0.000 0.447 289 L N 1.483 122.694 121.223 -0.020 0.000 2.865 289 L HA 0.239 4.586 4.340 0.013 0.000 0.233 289 L C -0.755 176.257 176.870 0.235 0.000 1.320 289 L CA -0.616 54.176 54.840 -0.080 0.000 1.225 289 L CB -0.249 41.763 42.059 -0.079 0.000 1.542 289 L HN -0.072 nan 8.230 nan 0.000 0.432 290 V N 0.827 120.933 119.914 0.320 0.000 2.427 290 V HA 0.088 4.216 4.120 0.013 0.000 0.286 290 V C 1.024 177.371 176.094 0.421 0.000 1.034 290 V CA -0.471 62.008 62.300 0.298 0.000 0.893 290 V CB 2.345 34.269 31.823 0.168 0.000 0.982 290 V HN 0.371 nan 8.190 nan 0.000 0.452 291 L N 2.934 124.364 121.223 0.344 0.000 2.017 291 L HA 0.008 4.356 4.340 0.013 0.000 0.208 291 L C 1.294 178.278 176.870 0.190 0.000 1.073 291 L CA 1.688 56.680 54.840 0.254 0.000 0.745 291 L CB -0.292 41.899 42.059 0.220 0.000 0.894 291 L HN 0.768 nan 8.230 nan 0.000 0.432 292 D N -1.159 119.339 120.400 0.163 0.000 2.342 292 D HA -0.006 4.642 4.640 0.013 0.000 0.260 292 D C 1.446 177.824 176.300 0.130 0.000 1.278 292 D CA 0.721 54.798 54.000 0.129 0.000 0.910 292 D CB 1.084 41.938 40.800 0.090 0.000 1.079 292 D HN 0.366 nan 8.370 nan 0.000 0.496 293 S N 2.776 118.550 115.700 0.123 0.000 2.419 293 S HA -0.199 4.279 4.470 0.013 0.000 0.233 293 S C 1.259 175.915 174.600 0.093 0.000 1.016 293 S CA 0.716 58.984 58.200 0.113 0.000 0.974 293 S CB 0.046 63.301 63.200 0.091 0.000 0.786 293 S HN 0.415 nan 8.310 nan 0.000 0.492 294 D N 1.895 122.343 120.400 0.080 0.000 2.221 294 D HA -0.019 4.629 4.640 0.013 0.000 0.204 294 D C 1.694 178.032 176.300 0.064 0.000 0.982 294 D CA 1.083 55.122 54.000 0.064 0.000 0.857 294 D CB -0.115 40.718 40.800 0.055 0.000 0.934 294 D HN 0.597 nan 8.370 nan 0.000 0.475 295 K N -0.109 120.337 120.400 0.075 0.000 2.353 295 K HA 0.153 4.481 4.320 0.013 0.000 0.195 295 K C 0.542 177.189 176.600 0.079 0.000 1.031 295 K CA -0.246 56.083 56.287 0.070 0.000 1.079 295 K CB 0.879 33.418 32.500 0.065 0.000 0.857 295 K HN -0.022 nan 8.250 nan 0.000 0.535 296 R N 1.444 122.004 120.500 0.100 0.000 2.623 296 R HA 0.108 4.456 4.340 0.013 0.000 0.271 296 R C 0.347 176.699 176.300 0.086 0.000 1.043 296 R CA -0.156 56.009 56.100 0.109 0.000 1.083 296 R CB 0.454 30.843 30.300 0.148 0.000 0.974 296 R HN 0.101 nan 8.270 nan 0.000 0.436 297 I N 1.983 122.598 120.570 0.076 0.000 2.752 297 I HA -0.094 4.083 4.170 0.013 0.000 0.287 297 I C 0.828 176.996 176.117 0.085 0.000 1.188 297 I CA 0.557 61.901 61.300 0.073 0.000 1.427 297 I CB 0.747 38.784 38.000 0.061 0.000 1.365 297 I HN 0.729 nan 8.210 nan 0.000 0.585 298 T N 3.734 118.339 114.554 0.085 0.000 2.847 298 T HA 0.463 4.821 4.350 0.013 0.000 0.279 298 T C 1.059 175.816 174.700 0.096 0.000 0.984 298 T CA -0.195 61.964 62.100 0.098 0.000 0.988 298 T CB 1.517 70.438 68.868 0.088 0.000 1.040 298 T HN 0.702 nan 8.240 nan 0.000 0.528 299 A N 0.921 123.807 122.820 0.110 0.000 1.877 299 A HA 0.184 4.512 4.320 0.013 0.000 0.216 299 A C 2.683 180.280 177.584 0.023 0.000 1.186 299 A CA 1.905 53.966 52.037 0.040 0.000 0.620 299 A CB -1.639 17.352 19.000 -0.015 0.000 0.822 299 A HN 1.271 nan 8.150 nan 0.000 0.443 300 A N -0.709 122.140 122.820 0.047 0.000 1.917 300 A HA -0.274 4.054 4.320 0.013 0.000 0.219 300 A C 2.133 179.753 177.584 0.060 0.000 1.182 300 A CA 1.962 54.031 52.037 0.054 0.000 0.633 300 A CB -0.644 18.396 19.000 0.067 0.000 0.819 300 A HN 0.665 nan 8.150 nan 0.000 0.448 301 Q N -0.882 118.960 119.800 0.071 0.000 2.079 301 Q HA 0.003 4.351 4.340 0.013 0.000 0.200 301 Q C 2.400 178.465 176.000 0.109 0.000 0.974 301 Q CA 1.318 57.170 55.803 0.082 0.000 0.840 301 Q CB -0.369 28.421 28.738 0.086 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.430 302 A N 0.686 123.576 122.820 0.117 0.000 1.933 302 A HA -0.141 4.187 4.320 0.013 0.000 0.218 302 A C 2.021 179.775 177.584 0.282 0.000 1.175 302 A CA 0.982 53.138 52.037 0.199 0.000 0.628 302 A CB -0.615 18.481 19.000 0.160 0.000 0.814 302 A HN 0.301 nan 8.150 nan 0.000 0.444 303 L N -0.918 120.351 121.223 0.077 0.000 2.131 303 L HA -0.181 4.167 4.340 0.013 0.000 0.210 303 L C 2.700 179.425 176.870 -0.241 0.000 1.092 303 L CA 1.033 55.863 54.840 -0.016 0.000 0.759 303 L CB -0.297 41.743 42.059 -0.033 0.000 0.903 303 L HN 0.426 nan 8.230 nan 0.000 0.435 304 A N -2.371 120.287 122.820 -0.270 0.000 2.251 304 A HA -0.045 4.283 4.320 0.013 0.000 0.209 304 A C 0.901 178.485 177.584 0.000 0.000 1.187 304 A CA -0.117 51.704 52.037 -0.360 0.000 0.823 304 A CB -0.643 18.293 19.000 -0.105 0.000 0.846 304 A HN 0.314 nan 8.150 nan 0.000 0.486 305 H N -0.104 119.015 119.070 0.082 0.000 2.732 305 H HA 0.335 4.899 4.556 0.013 0.000 0.351 305 H C 1.430 176.816 175.328 0.097 0.000 1.090 305 H CA 0.422 56.533 56.048 0.104 0.000 1.431 305 H CB 1.287 31.129 29.762 0.132 0.000 1.447 305 H HN 0.159 nan 8.280 nan 0.000 0.582 306 A N 5.049 127.704 122.820 -0.275 0.000 1.978 306 A HA -0.270 4.058 4.320 0.013 0.000 0.220 306 A C 1.984 179.597 177.584 0.050 0.000 1.170 306 A CA 1.415 53.393 52.037 -0.099 0.000 0.636 306 A CB -0.955 17.934 19.000 -0.185 0.000 0.810 306 A HN 0.860 nan 8.150 nan 0.000 0.448 307 Y N -0.372 119.927 120.300 -0.002 0.000 2.298 307 Y HA -0.200 4.358 4.550 0.013 0.000 0.287 307 Y C 1.002 176.732 175.900 -0.282 0.000 1.164 307 Y CA 1.330 59.308 58.100 -0.202 0.000 1.229 307 Y CB -0.416 37.797 38.460 -0.412 0.000 0.977 307 Y HN 0.339 nan 8.280 nan 0.000 0.538 308 F N -1.153 118.886 119.950 0.149 0.000 2.668 308 F HA 0.366 4.901 4.527 0.014 0.000 0.297 308 F C 1.927 177.764 175.800 0.063 0.000 1.124 308 F CA 0.050 58.106 58.000 0.094 0.000 1.353 308 F CB -0.426 38.721 39.000 0.244 0.000 0.992 308 F HN 0.040 nan 8.300 nan 0.000 0.524 309 A N 1.018 123.912 122.820 0.122 0.000 1.927 309 A HA -0.311 4.017 4.320 0.013 0.000 0.220 309 A C 2.251 179.817 177.584 -0.030 0.000 1.185 309 A CA 2.315 54.392 52.037 0.067 0.000 0.639 309 A CB -0.715 18.290 19.000 0.008 0.000 0.820 309 A HN 0.624 nan 8.150 nan 0.000 0.451 310 Q N -2.774 116.921 119.800 -0.175 0.000 2.482 310 Q HA 0.017 4.364 4.340 0.013 0.000 0.209 310 Q C 1.132 176.735 176.000 -0.661 0.000 0.961 310 Q CA 1.329 56.883 55.803 -0.415 0.000 0.945 310 Q CB -0.323 28.090 28.738 -0.541 0.000 1.012 310 Q HN 0.778 nan 8.270 nan 0.000 0.515 311 Y N -1.345 118.844 120.300 -0.185 0.000 2.589 311 Y HA 0.180 4.738 4.550 0.012 0.000 0.271 311 Y C 0.488 176.130 175.900 -0.429 0.000 1.107 311 Y CA -0.744 57.070 58.100 -0.478 0.000 1.273 311 Y CB 0.302 38.169 38.460 -0.988 0.000 1.266 311 Y HN 0.207 nan 8.280 nan 0.000 0.504 312 H N 2.076 121.089 119.070 -0.094 0.000 3.070 312 H HA 0.154 4.718 4.556 0.014 0.000 0.313 312 H C -1.047 174.342 175.328 0.103 0.000 0.997 312 H CA 0.090 56.216 56.048 0.129 0.000 1.438 312 H CB 0.198 30.086 29.762 0.210 0.000 1.455 312 H HN 0.086 nan 8.280 nan 0.000 0.575 313 D N 6.065 126.367 120.400 -0.164 0.000 2.479 313 D HA 0.205 4.853 4.640 0.013 0.000 0.246 313 D C -2.215 173.961 176.300 -0.207 0.000 1.336 313 D CA -2.136 51.723 54.000 -0.234 0.000 0.967 313 D CB 1.726 42.504 40.800 -0.036 0.000 1.275 313 D HN 0.296 nan 8.370 nan 0.000 0.577 314 P HA -0.019 nan 4.420 nan 0.000 0.220 314 P C 0.433 177.739 177.300 0.011 0.000 1.148 314 P CA 0.749 63.812 63.100 -0.061 0.000 0.803 314 P CB 0.419 32.100 31.700 -0.033 0.000 0.782 315 D N -1.321 119.071 120.400 -0.014 0.000 2.340 315 D HA -0.033 4.614 4.640 0.013 0.000 0.220 315 D C 0.332 176.648 176.300 0.026 0.000 1.039 315 D CA 0.815 54.822 54.000 0.012 0.000 0.866 315 D CB -0.060 40.739 40.800 -0.001 0.000 0.913 315 D HN 0.165 nan 8.370 nan 0.000 0.523 316 D N 0.418 120.842 120.400 0.040 0.000 2.819 316 D HA 0.079 4.727 4.640 0.013 0.000 0.326 316 D C -0.712 175.644 176.300 0.094 0.000 1.408 316 D CA -0.123 53.911 54.000 0.056 0.000 0.811 316 D CB 0.122 40.955 40.800 0.056 0.000 1.148 316 D HN -0.106 nan 8.370 nan 0.000 0.457 317 E N 1.471 121.735 120.200 0.107 0.000 3.374 317 E HA 0.230 4.588 4.350 0.013 0.000 0.223 317 E C -2.420 174.272 176.600 0.154 0.000 1.210 317 E CA -1.570 54.912 56.400 0.137 0.000 0.987 317 E CB 1.506 31.297 29.700 0.151 0.000 1.322 317 E HN 0.209 nan 8.360 nan 0.000 0.404 318 P HA 0.029 nan 4.420 nan 0.000 0.274 318 P C 0.141 177.619 177.300 0.295 0.000 1.231 318 P CA -0.317 62.910 63.100 0.211 0.000 0.790 318 P CB 1.056 32.873 31.700 0.195 0.000 0.951 319 V N -1.073 118.963 119.914 0.202 0.000 3.234 319 V HA 0.832 4.960 4.120 0.013 0.000 0.317 319 V C 0.148 176.272 176.094 0.050 0.000 1.081 319 V CA -1.126 61.235 62.300 0.101 0.000 1.037 319 V CB 0.536 32.383 31.823 0.040 0.000 1.148 319 V HN 0.723 nan 8.190 nan 0.000 0.453 320 A N 0.521 123.164 122.820 -0.296 0.000 2.282 320 A HA 0.594 4.921 4.320 0.013 0.000 0.319 320 A C -0.151 177.400 177.584 -0.057 0.000 1.121 320 A CA -0.655 51.135 52.037 -0.412 0.000 0.836 320 A CB 0.187 18.637 19.000 -0.917 0.000 1.146 320 A HN 0.946 nan 8.150 nan 0.000 0.494 321 D N 1.300 121.717 120.400 0.028 0.000 2.400 321 D HA 0.270 4.918 4.640 0.013 0.000 0.238 321 D C -2.274 174.186 176.300 0.267 0.000 1.157 321 D CA -0.444 53.631 54.000 0.125 0.000 0.889 321 D CB -0.064 40.795 40.800 0.100 0.000 1.199 321 D HN 0.195 nan 8.370 nan 0.000 0.436 322 P HA -0.041 nan 4.420 nan 0.000 0.264 322 P C -0.769 176.650 177.300 0.198 0.000 1.183 322 P CA 0.270 63.467 63.100 0.161 0.000 0.763 322 P CB 0.068 31.831 31.700 0.105 0.000 0.807 323 Y N 2.989 123.215 120.300 -0.123 0.000 2.356 323 Y HA 0.271 4.828 4.550 0.011 0.000 0.334 323 Y C -0.239 175.604 175.900 -0.094 0.000 0.958 323 Y CA -1.098 56.796 58.100 -0.343 0.000 1.196 323 Y CB 0.657 38.742 38.460 -0.625 0.000 1.137 323 Y HN 0.255 nan 8.280 nan 0.000 0.485 324 D N 5.691 125.869 120.400 -0.370 0.000 2.352 324 D HA 0.038 4.686 4.640 0.013 0.000 0.245 324 D C -0.117 175.923 176.300 -0.434 0.000 1.224 324 D CA 0.114 53.952 54.000 -0.269 0.000 0.879 324 D CB 0.753 41.506 40.800 -0.079 0.000 1.057 324 D HN 0.861 nan 8.370 nan 0.000 0.491 325 Q N 1.378 120.953 119.800 -0.375 0.000 2.182 325 Q HA 0.122 4.470 4.340 0.013 0.000 0.270 325 Q C 0.893 176.725 176.000 -0.279 0.000 0.861 325 Q CA -0.436 55.171 55.803 -0.326 0.000 1.098 325 Q CB 0.307 28.831 28.738 -0.356 0.000 1.188 325 Q HN 0.243 nan 8.270 nan 0.000 0.464 326 S N 0.617 116.273 115.700 -0.073 0.000 2.419 326 S HA -0.237 4.241 4.470 0.013 0.000 0.235 326 S C 1.610 176.224 174.600 0.024 0.000 1.019 326 S CA 0.994 59.177 58.200 -0.028 0.000 0.982 326 S CB -0.939 62.276 63.200 0.025 0.000 0.789 326 S HN 0.678 nan 8.310 nan 0.000 0.490 327 F N 2.177 122.204 119.950 0.129 0.000 2.250 327 F HA 0.074 4.608 4.527 0.012 0.000 0.301 327 F C 2.070 178.063 175.800 0.321 0.000 1.077 327 F CA 1.072 59.244 58.000 0.287 0.000 1.348 327 F CB -0.680 38.629 39.000 0.514 0.000 1.040 327 F HN 0.059 nan 8.300 nan 0.000 0.509 328 E N 1.118 120.899 120.200 -0.698 0.000 2.110 328 E HA -0.168 4.190 4.350 0.013 0.000 0.193 328 E C 2.176 178.710 176.600 -0.109 0.000 0.988 328 E CA 1.604 57.704 56.400 -0.499 0.000 0.804 328 E CB -0.490 28.874 29.700 -0.560 0.000 0.745 328 E HN 0.626 nan 8.360 nan 0.000 0.458 329 S N -0.046 115.617 115.700 -0.061 0.000 2.634 329 S HA 0.143 4.621 4.470 0.013 0.000 0.221 329 S C 0.776 175.413 174.600 0.063 0.000 0.952 329 S CA -0.366 57.834 58.200 -0.001 0.000 0.930 329 S CB 0.232 63.416 63.200 -0.027 0.000 0.780 329 S HN -0.016 nan 8.310 nan 0.000 0.498 330 R N 1.455 122.045 120.500 0.150 0.000 2.407 330 R HA 0.321 4.669 4.340 0.013 0.000 0.303 330 R C -1.438 175.000 176.300 0.230 0.000 0.981 330 R CA -0.464 55.729 56.100 0.154 0.000 0.905 330 R CB 0.562 30.952 30.300 0.151 0.000 1.099 330 R HN 0.202 nan 8.270 nan 0.000 0.459 331 D N 5.419 125.883 120.400 0.106 0.000 2.329 331 D HA 0.311 4.959 4.640 0.013 0.000 0.232 331 D C -0.346 175.937 176.300 -0.029 0.000 1.088 331 D CA -0.082 53.989 54.000 0.119 0.000 0.835 331 D CB 1.422 42.265 40.800 0.071 0.000 1.078 331 D HN 0.329 nan 8.370 nan 0.000 0.495 332 L N 1.263 122.444 121.223 -0.070 0.000 2.327 332 L HA 0.493 4.841 4.340 0.013 0.000 0.258 332 L C 0.117 176.879 176.870 -0.179 0.000 1.024 332 L CA -1.036 53.560 54.840 -0.406 0.000 0.825 332 L CB 1.860 43.185 42.059 -1.223 0.000 1.386 332 L HN 0.049 nan 8.230 nan 0.000 0.417 333 L N 0.886 121.995 121.223 -0.189 0.000 2.468 333 L HA 0.290 4.638 4.340 0.013 0.000 0.254 333 L C 1.320 178.218 176.870 0.046 0.000 1.171 333 L CA -0.361 54.459 54.840 -0.034 0.000 0.809 333 L CB 0.720 42.745 42.059 -0.056 0.000 1.155 333 L HN 0.593 nan 8.230 nan 0.000 0.473 334 I N 0.280 120.921 120.570 0.118 0.000 2.163 334 I HA -0.281 3.897 4.170 0.013 0.000 0.243 334 I C 1.694 177.859 176.117 0.080 0.000 1.085 334 I CA 1.405 62.810 61.300 0.175 0.000 1.347 334 I CB -0.197 37.874 38.000 0.118 0.000 1.044 334 I HN 0.719 nan 8.210 nan 0.000 0.408 335 D N 0.463 120.853 120.400 -0.017 0.000 2.264 335 D HA -0.134 4.514 4.640 0.013 0.000 0.208 335 D C 2.072 178.311 176.300 -0.102 0.000 0.966 335 D CA 0.934 54.886 54.000 -0.081 0.000 0.864 335 D CB -0.048 40.703 40.800 -0.081 0.000 0.933 335 D HN 0.467 nan 8.370 nan 0.000 0.499 336 E N -0.605 119.515 120.200 -0.134 0.000 2.051 336 E HA -0.103 4.255 4.350 0.013 0.000 0.189 336 E C 2.049 178.503 176.600 -0.244 0.000 0.979 336 E CA 0.436 56.695 56.400 -0.235 0.000 0.803 336 E CB -0.144 29.346 29.700 -0.351 0.000 0.761 336 E HN 0.383 nan 8.360 nan 0.000 0.451 337 W N 1.871 123.104 121.300 -0.112 0.000 2.342 337 W HA -0.149 4.519 4.660 0.012 0.000 0.297 337 W C 2.482 178.958 176.519 -0.072 0.000 1.213 337 W CA 0.649 57.920 57.345 -0.122 0.000 1.251 337 W CB 0.069 29.528 29.460 -0.001 0.000 1.136 337 W HN 0.008 nan 8.180 nan 0.000 0.526 338 K N 0.139 120.581 120.400 0.071 0.000 2.025 338 K HA -0.199 4.129 4.320 0.013 0.000 0.207 338 K C 2.352 178.952 176.600 -0.001 0.000 1.049 338 K CA 1.642 57.771 56.287 -0.264 0.000 0.933 338 K CB -0.491 31.640 32.500 -0.615 0.000 0.714 338 K HN -0.017 nan 8.250 nan 0.000 0.438 339 S N 0.686 116.373 115.700 -0.021 0.000 2.382 339 S HA -0.079 4.399 4.470 0.013 0.000 0.228 339 S C 1.955 176.599 174.600 0.075 0.000 1.027 339 S CA 0.892 59.108 58.200 0.026 0.000 0.991 339 S CB -0.206 62.970 63.200 -0.040 0.000 0.823 339 S HN 0.318 nan 8.310 nan 0.000 0.469 340 L N 0.691 121.919 121.223 0.008 0.000 2.046 340 L HA -0.103 4.245 4.340 0.013 0.000 0.208 340 L C 2.806 179.827 176.870 0.252 0.000 1.077 340 L CA 1.695 56.536 54.840 0.002 0.000 0.747 340 L CB -1.174 40.651 42.059 -0.389 0.000 0.896 340 L HN 0.347 nan 8.230 nan 0.000 0.432 341 T N -1.284 113.494 114.554 0.374 0.000 2.684 341 T HA -0.268 4.090 4.350 0.013 0.000 0.267 341 T C 1.702 176.600 174.700 0.331 0.000 1.036 341 T CA 1.529 63.945 62.100 0.528 0.000 1.148 341 T CB -0.431 68.870 68.868 0.722 0.000 0.863 341 T HN 0.264 nan 8.240 nan 0.000 0.436 342 Y N 2.451 122.778 120.300 0.045 0.000 2.128 342 Y HA -0.218 4.340 4.550 0.014 0.000 0.284 342 Y C 2.096 177.884 175.900 -0.186 0.000 1.154 342 Y CA 1.525 59.381 58.100 -0.407 0.000 1.149 342 Y CB -0.628 37.534 38.460 -0.496 0.000 0.976 342 Y HN 0.155 nan 8.280 nan 0.000 0.505 343 D N -0.005 120.363 120.400 -0.054 0.000 2.116 343 D HA -0.187 4.461 4.640 0.013 0.000 0.193 343 D C 2.068 178.338 176.300 -0.050 0.000 0.998 343 D CA 1.685 55.640 54.000 -0.074 0.000 0.836 343 D CB -0.224 40.598 40.800 0.037 0.000 0.951 343 D HN 0.449 nan 8.370 nan 0.000 0.449 344 E N 0.285 120.517 120.200 0.053 0.000 2.110 344 E HA -0.089 4.269 4.350 0.013 0.000 0.193 344 E C 2.455 179.089 176.600 0.056 0.000 0.988 344 E CA 0.274 56.726 56.400 0.087 0.000 0.804 344 E CB -0.240 29.539 29.700 0.132 0.000 0.745 344 E HN 0.186 nan 8.360 nan 0.000 0.458 345 V N 1.893 121.793 119.914 -0.023 0.000 2.261 345 V HA -0.239 3.889 4.120 0.013 0.000 0.246 345 V C 2.401 178.453 176.094 -0.071 0.000 1.047 345 V CA 1.231 63.502 62.300 -0.049 0.000 1.015 345 V CB -0.409 31.346 31.823 -0.112 0.000 0.642 345 V HN 0.195 nan 8.190 nan 0.000 0.446 346 I N 1.437 121.847 120.570 -0.266 0.000 2.264 346 I HA -0.179 3.999 4.170 0.013 0.000 0.248 346 I C 2.470 178.553 176.117 -0.056 0.000 1.111 346 I CA 2.317 63.476 61.300 -0.236 0.000 1.382 346 I CB -1.385 36.361 38.000 -0.423 0.000 1.060 346 I HN 0.558 nan 8.210 nan 0.000 0.418 347 S N -0.264 115.427 115.700 -0.015 0.000 2.593 347 S HA -0.012 4.466 4.470 0.013 0.000 0.217 347 S C 0.695 175.343 174.600 0.079 0.000 0.966 347 S CA -0.473 57.743 58.200 0.026 0.000 0.914 347 S CB -0.938 62.276 63.200 0.024 0.000 0.776 347 S HN 0.218 nan 8.310 nan 0.000 0.523 348 F N 3.032 122.979 119.950 -0.005 0.000 2.578 348 F HA 0.404 4.940 4.527 0.015 0.000 0.376 348 F C -0.361 175.455 175.800 0.027 0.000 1.085 348 F CA -0.438 57.575 58.000 0.023 0.000 1.260 348 F CB 0.660 39.684 39.000 0.040 0.000 1.095 348 F HN -0.061 nan 8.300 nan 0.000 0.573 349 V N 8.353 127.759 119.914 -0.847 0.000 2.409 349 V HA 0.333 4.461 4.120 0.013 0.000 0.291 349 V C -1.981 173.450 176.094 -1.104 0.000 1.020 349 V CA -1.818 60.079 62.300 -0.672 0.000 0.848 349 V CB 1.159 32.782 31.823 -0.333 0.000 0.990 349 V HN 0.670 nan 8.190 nan 0.000 0.430 350 P HA 0.209 nan 4.420 nan 0.000 0.269 350 P C -2.456 174.743 177.300 -0.167 0.000 1.209 350 P CA -0.929 62.019 63.100 -0.254 0.000 0.776 350 P CB -0.142 31.595 31.700 0.061 0.000 0.876 351 P HA 0.213 nan 4.420 nan 0.000 0.270 351 P C -2.225 175.074 177.300 -0.001 0.000 1.223 351 P CA -0.876 62.218 63.100 -0.010 0.000 0.785 351 P CB -1.037 30.698 31.700 0.059 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 352 P CB 0.000 31.697 31.700 -0.004 0.000 0.726