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 2aam_1_D DATA FIRST_RESID 27 DATA SEQUENCE TEGWFXPFDN WLYQLQNADP VEISSSGFEI AVIDYSKDGS ESGEYSPEEI DATA SEQUENCE KIXVDAGVVP VAYVNIGQAE DYRFYWKESW YTNTPEWLGE EDPAWPGNYF DATA SEQUENCE VKYWYNEWKE IVFSYLDRVI DQGFKGIYLD RIDSFEYWAQ EGVISRRSAA DATA SEQUENCE RKXINFVLEI AEYVRERKPD XLIIPQNGEN ILDFDDGQLA STVSGWAVEN DATA SEQUENCE LFYLKTIPLE ENETKSRLEY LIRLNRKGKF ILSVDYVDDG SDSFENISRI DATA SEQUENCE LDYYEKAKRN GCIPYAARSD LELDEXNVIE GIQPPE 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 173.939 174.700 -1.268 0.000 1.109 27 T CA 0.000 61.676 62.100 -0.707 0.000 1.349 27 T CB 0.000 68.435 68.868 -0.722 0.000 0.612 28 E N 1.178 120.950 120.200 -0.713 0.000 2.447 28 E HA 0.229 4.579 4.350 -0.000 0.000 0.195 28 E C 1.229 177.621 176.600 -0.347 0.000 1.028 28 E CA 0.120 56.195 56.400 -0.541 0.000 0.876 28 E CB -0.065 29.515 29.700 -0.199 0.000 0.885 28 E HN 0.737 nan 8.360 nan 0.000 0.500 29 G N 1.378 110.001 108.800 -0.295 0.000 2.807 29 G HA2 0.183 4.143 3.960 -0.000 0.000 0.316 29 G HA3 0.183 4.143 3.960 -0.000 0.000 0.316 29 G C -0.909 173.908 174.900 -0.137 0.000 0.900 29 G CA -0.618 44.409 45.100 -0.121 0.000 1.499 29 G HN 0.078 nan 8.290 nan 0.000 0.484 30 W N 1.223 122.567 121.300 0.074 0.000 2.126 30 W HA 0.478 5.138 4.660 -0.000 0.000 0.346 30 W C 0.676 177.284 176.519 0.150 0.000 1.279 30 W CA -0.805 56.604 57.345 0.106 0.000 1.259 30 W CB 0.589 30.099 29.460 0.083 0.000 1.133 30 W HN 0.398 nan 8.180 nan 0.000 0.592 34 F N 1.124 120.924 119.950 -0.251 0.000 2.532 34 F HA 0.394 4.921 4.527 -0.000 0.000 0.321 34 F C 1.527 177.296 175.800 -0.051 0.000 1.089 34 F CA -0.930 56.986 58.000 -0.139 0.000 0.926 34 F CB 1.634 40.537 39.000 -0.163 0.000 1.168 34 F HN -0.307 nan 8.300 nan 0.000 0.459 35 D N 1.040 121.551 120.400 0.184 0.000 2.312 35 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 35 D C -0.156 176.263 176.300 0.198 0.000 0.964 35 D CA 1.134 55.219 54.000 0.141 0.000 0.877 35 D CB 0.012 40.875 40.800 0.105 0.000 0.924 35 D HN 0.742 nan 8.370 nan 0.000 0.515 36 N N -1.570 117.300 118.700 0.283 0.000 3.373 36 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 36 N C -1.520 174.275 175.510 0.474 0.000 1.489 36 N CA -0.954 52.327 53.050 0.386 0.000 0.872 36 N CB 0.337 39.055 38.487 0.385 0.000 1.555 36 N HN -0.020 nan 8.380 nan 0.000 0.500 37 W N -0.876 120.529 121.300 0.176 0.000 3.066 37 W HA 0.741 5.401 4.660 -0.000 0.000 0.330 37 W C -2.490 173.798 176.519 -0.385 0.000 1.253 37 W CA -0.879 56.424 57.345 -0.070 0.000 1.187 37 W CB 0.271 29.615 29.460 -0.193 0.000 1.434 37 W HN 0.689 nan 8.180 nan 0.000 0.572 38 L N 2.976 123.731 121.223 -0.780 0.000 2.365 38 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 38 L C -1.890 174.326 176.870 -1.089 0.000 1.000 38 L CA -0.779 53.170 54.840 -1.484 0.000 0.819 38 L CB 1.779 43.031 42.059 -1.344 0.000 1.284 38 L HN 0.352 nan 8.230 nan 0.000 0.418 39 Y N 4.650 123.939 120.300 -1.684 0.000 2.376 39 Y HA 0.554 5.104 4.550 -0.000 0.000 0.326 39 Y C -1.115 174.447 175.900 -0.563 0.000 0.970 39 Y CA -0.747 56.788 58.100 -0.943 0.000 1.248 39 Y CB 1.012 38.900 38.460 -0.954 0.000 1.117 39 Y HN 0.784 nan 8.280 nan 0.000 0.476 40 Q N 6.830 126.432 119.800 -0.329 0.000 2.295 40 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 40 Q C -1.109 174.776 176.000 -0.191 0.000 0.966 40 Q CA -0.251 55.392 55.803 -0.267 0.000 0.763 40 Q CB 1.145 29.770 28.738 -0.188 0.000 1.283 40 Q HN 0.935 nan 8.270 nan 0.000 0.445 41 L N 2.023 123.095 121.223 -0.251 0.000 2.640 41 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 41 L C 0.087 176.903 176.870 -0.090 0.000 1.123 41 L CA 0.381 55.107 54.840 -0.189 0.000 0.900 41 L CB 0.448 42.288 42.059 -0.366 0.000 1.146 41 L HN 0.544 nan 8.230 nan 0.000 0.484 42 Q N -0.581 119.176 119.800 -0.072 0.000 2.379 42 Q HA 0.336 4.675 4.340 -0.000 0.000 0.278 42 Q C -0.571 175.425 176.000 -0.006 0.000 1.068 42 Q CA -0.731 55.051 55.803 -0.034 0.000 0.816 42 Q CB 1.831 30.534 28.738 -0.058 0.000 1.387 42 Q HN 0.081 nan 8.270 nan 0.000 0.413 43 N N -0.736 117.976 118.700 0.020 0.000 2.741 43 N HA -0.214 4.525 4.740 -0.000 0.000 0.250 43 N C -0.772 174.775 175.510 0.061 0.000 1.115 43 N CA 0.470 53.541 53.050 0.034 0.000 0.724 43 N CB -0.833 37.660 38.487 0.009 0.000 1.090 43 N HN 0.680 nan 8.380 nan 0.000 0.558 44 A N 0.732 123.616 122.820 0.108 0.000 2.454 44 A HA 0.312 4.632 4.320 -0.000 0.000 0.260 44 A C 0.072 177.712 177.584 0.094 0.000 1.106 44 A CA 0.241 52.328 52.037 0.084 0.000 0.780 44 A CB 0.442 19.490 19.000 0.080 0.000 1.044 44 A HN 0.261 nan 8.150 nan 0.000 0.498 45 D N 3.533 123.950 120.400 0.029 0.000 2.453 45 D HA 0.426 5.066 4.640 -0.000 0.000 0.238 45 D C -1.991 174.291 176.300 -0.030 0.000 1.088 45 D CA -2.062 51.951 54.000 0.021 0.000 0.854 45 D CB 1.559 42.377 40.800 0.031 0.000 1.076 45 D HN 0.109 nan 8.370 nan 0.000 0.533 46 P HA -0.178 nan 4.420 nan 0.000 0.216 46 P C 1.486 178.758 177.300 -0.047 0.000 1.150 46 P CA 0.662 63.698 63.100 -0.106 0.000 0.843 46 P CB 0.458 32.067 31.700 -0.151 0.000 0.787 47 V N -0.239 119.661 119.914 -0.022 0.000 2.307 47 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 47 V C 2.454 178.551 176.094 0.006 0.000 1.045 47 V CA 1.790 64.086 62.300 -0.007 0.000 1.024 47 V CB -1.027 30.796 31.823 0.001 0.000 0.651 47 V HN 0.189 nan 8.190 nan 0.000 0.449 48 E N 0.107 120.315 120.200 0.013 0.000 2.058 48 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 48 E C 2.234 178.862 176.600 0.047 0.000 0.997 48 E CA 1.770 58.188 56.400 0.030 0.000 0.801 48 E CB -0.153 29.568 29.700 0.034 0.000 0.746 48 E HN 0.588 nan 8.360 nan 0.000 0.450 49 I N 1.153 121.745 120.570 0.036 0.000 2.163 49 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 49 I C 2.718 178.873 176.117 0.063 0.000 1.085 49 I CA 1.439 62.774 61.300 0.059 0.000 1.347 49 I CB -0.436 37.565 38.000 0.002 0.000 1.044 49 I HN 0.197 nan 8.210 nan 0.000 0.408 50 S N 0.364 116.078 115.700 0.025 0.000 2.383 50 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 50 S C 1.839 176.454 174.600 0.025 0.000 1.030 50 S CA 1.311 59.523 58.200 0.019 0.000 1.002 50 S CB -0.734 62.465 63.200 -0.002 0.000 0.829 50 S HN 0.546 nan 8.310 nan 0.000 0.467 51 S N 1.288 117.002 115.700 0.023 0.000 2.614 51 S HA 0.234 4.704 4.470 -0.000 0.000 0.230 51 S C 1.524 176.132 174.600 0.013 0.000 0.952 51 S CA 0.182 58.391 58.200 0.015 0.000 0.949 51 S CB -0.234 62.972 63.200 0.009 0.000 0.786 51 S HN 0.683 nan 8.310 nan 0.000 0.478 52 S N 0.663 116.384 115.700 0.036 0.000 2.425 52 S HA 0.415 4.884 4.470 -0.000 0.000 0.225 52 S C 1.827 176.363 174.600 -0.108 0.000 1.024 52 S CA 0.775 58.987 58.200 0.020 0.000 0.951 52 S CB -0.696 62.613 63.200 0.183 0.000 0.796 52 S HN 1.403 nan 8.310 nan 0.000 0.498 53 G N 0.187 108.943 108.800 -0.073 0.000 2.238 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 53 G C -0.116 174.722 174.900 -0.103 0.000 0.996 53 G CA -0.179 44.846 45.100 -0.126 0.000 0.632 53 G HN 0.445 nan 8.290 nan 0.000 0.503 54 F N 2.380 122.347 119.950 0.028 0.000 2.504 54 F HA 0.422 4.949 4.527 -0.000 0.000 0.369 54 F C 1.664 177.474 175.800 0.017 0.000 1.082 54 F CA 0.403 58.418 58.000 0.025 0.000 1.216 54 F CB 0.846 39.842 39.000 -0.007 0.000 1.108 54 F HN 0.199 nan 8.300 nan 0.000 0.554 55 E N 2.542 122.879 120.200 0.229 0.000 2.250 55 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 55 E C 0.170 176.780 176.600 0.016 0.000 0.986 55 E CA 0.543 57.027 56.400 0.141 0.000 0.849 55 E CB 0.707 30.537 29.700 0.216 0.000 0.797 55 E HN 0.524 nan 8.360 nan 0.000 0.482 56 I N -0.351 120.174 120.570 -0.076 0.000 2.656 56 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 56 I C -1.989 174.074 176.117 -0.090 0.000 1.144 56 I CA -0.891 60.273 61.300 -0.227 0.000 1.038 56 I CB 1.908 39.447 38.000 -0.768 0.000 1.244 56 I HN -0.159 nan 8.210 nan 0.000 0.420 57 A N 6.930 129.710 122.820 -0.066 0.000 2.385 57 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 57 A C -1.539 176.041 177.584 -0.007 0.000 1.094 57 A CA -0.478 51.512 52.037 -0.078 0.000 0.729 57 A CB 1.485 20.436 19.000 -0.081 0.000 1.194 57 A HN 0.437 nan 8.150 nan 0.000 0.442 58 V N 4.931 124.838 119.914 -0.012 0.000 2.348 58 V HA 0.495 4.614 4.120 -0.000 0.000 0.270 58 V C 0.181 176.308 176.094 0.056 0.000 1.037 58 V CA 0.061 62.356 62.300 -0.007 0.000 0.872 58 V CB 0.116 31.806 31.823 -0.223 0.000 1.002 58 V HN 0.794 nan 8.190 nan 0.000 0.464 59 I N 0.658 121.292 120.570 0.107 0.000 3.239 59 I HA 0.758 4.928 4.170 -0.000 0.000 0.314 59 I C -0.493 175.757 176.117 0.221 0.000 1.126 59 I CA -1.046 60.337 61.300 0.138 0.000 0.973 59 I CB 2.149 40.236 38.000 0.145 0.000 1.252 59 I HN 0.373 nan 8.210 nan 0.000 0.463 60 D N 0.259 120.825 120.400 0.277 0.000 2.358 60 D HA 0.141 4.781 4.640 -0.000 0.000 0.244 60 D C 0.305 176.951 176.300 0.576 0.000 1.163 60 D CA -0.004 54.230 54.000 0.390 0.000 0.945 60 D CB 0.661 41.660 40.800 0.333 0.000 1.152 60 D HN 0.598 nan 8.370 nan 0.000 0.451 61 Y N 0.590 121.117 120.300 0.378 0.000 2.529 61 Y HA 0.275 4.825 4.550 -0.000 0.000 0.290 61 Y C -0.143 176.024 175.900 0.445 0.000 1.177 61 Y CA -0.383 58.017 58.100 0.499 0.000 1.305 61 Y CB -0.345 38.343 38.460 0.380 0.000 1.047 61 Y HN 0.103 nan 8.280 nan 0.000 0.522 62 S N -0.289 115.451 115.700 0.067 0.000 2.569 62 S HA 0.390 4.859 4.470 -0.000 0.000 0.280 62 S C 0.272 174.618 174.600 -0.423 0.000 1.111 62 S CA -0.880 57.060 58.200 -0.432 0.000 0.887 62 S CB 1.648 64.644 63.200 -0.341 0.000 1.095 62 S HN 0.270 nan 8.310 nan 0.000 0.476 63 K N 0.746 120.719 120.400 -0.712 0.000 2.283 63 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 63 K C 0.053 176.564 176.600 -0.148 0.000 1.048 63 K CA 1.530 57.578 56.287 -0.399 0.000 0.948 63 K CB -0.042 32.244 32.500 -0.356 0.000 0.742 63 K HN 0.711 nan 8.250 nan 0.000 0.458 64 D N -2.555 117.762 120.400 -0.139 0.000 2.594 64 D HA 0.140 4.779 4.640 -0.000 0.000 0.256 64 D C 0.872 177.134 176.300 -0.063 0.000 1.393 64 D CA 0.282 54.226 54.000 -0.092 0.000 0.797 64 D CB 0.446 41.191 40.800 -0.091 0.000 1.110 64 D HN 0.098 nan 8.370 nan 0.000 0.495 65 G N 0.579 109.401 108.800 0.038 0.000 2.320 65 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 65 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 65 G C 0.542 175.671 174.900 0.382 0.000 1.033 65 G CA 0.447 45.707 45.100 0.267 0.000 0.620 65 G HN 1.024 nan 8.290 nan 0.000 0.517 66 S N -0.085 115.724 115.700 0.180 0.000 2.693 66 S HA 0.631 5.101 4.470 -0.000 0.000 0.276 66 S C 1.061 175.698 174.600 0.062 0.000 1.192 66 S CA 0.671 58.967 58.200 0.159 0.000 0.994 66 S CB 2.268 65.516 63.200 0.080 0.000 1.012 66 S HN 0.475 nan 8.310 nan 0.000 0.550 67 E N 0.777 121.033 120.200 0.094 0.000 2.085 67 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 67 E C 1.964 178.525 176.600 -0.065 0.000 0.994 67 E CA 1.680 58.100 56.400 0.034 0.000 0.801 67 E CB -0.346 29.410 29.700 0.094 0.000 0.743 67 E HN 0.841 nan 8.360 nan 0.000 0.453 68 S N -0.827 114.846 115.700 -0.044 0.000 2.423 68 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 68 S C 1.936 176.467 174.600 -0.115 0.000 1.014 68 S CA 0.796 58.957 58.200 -0.065 0.000 0.965 68 S CB -0.063 63.114 63.200 -0.038 0.000 0.785 68 S HN 0.314 nan 8.310 nan 0.000 0.495 69 G N 0.681 109.389 108.800 -0.153 0.000 2.985 69 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 69 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 69 G C 0.090 174.749 174.900 -0.402 0.000 1.165 69 G CA -0.559 44.395 45.100 -0.244 0.000 0.776 69 G HN 0.561 nan 8.290 nan 0.000 0.541 70 E N 0.478 120.446 120.200 -0.387 0.000 2.652 70 E HA -0.027 4.323 4.350 -0.000 0.000 0.255 70 E C -0.481 175.928 176.600 -0.320 0.000 0.952 70 E CA 0.002 56.105 56.400 -0.495 0.000 0.947 70 E CB 0.347 29.798 29.700 -0.416 0.000 0.912 70 E HN 0.371 nan 8.360 nan 0.000 0.489 71 Y N 1.493 121.719 120.300 -0.122 0.000 2.578 71 Y HA -0.070 4.480 4.550 -0.000 0.000 0.339 71 Y C 1.260 177.126 175.900 -0.056 0.000 1.231 71 Y CA -0.039 58.028 58.100 -0.054 0.000 1.461 71 Y CB 0.514 38.967 38.460 -0.012 0.000 1.323 71 Y HN 0.412 nan 8.280 nan 0.000 0.590 72 S N 2.440 118.214 115.700 0.124 0.000 2.652 72 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 72 S C -2.014 172.600 174.600 0.023 0.000 1.243 72 S CA -1.272 56.957 58.200 0.048 0.000 0.999 72 S CB 1.569 64.786 63.200 0.028 0.000 0.973 72 S HN 0.405 nan 8.310 nan 0.000 0.544 73 P HA -0.098 nan 4.420 nan 0.000 0.216 73 P C 0.966 178.242 177.300 -0.041 0.000 1.150 73 P CA 1.308 64.394 63.100 -0.025 0.000 0.843 73 P CB 0.009 31.705 31.700 -0.006 0.000 0.787 74 E N -0.202 119.985 120.200 -0.021 0.000 2.047 74 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 74 E C 1.978 178.556 176.600 -0.038 0.000 0.987 74 E CA 1.190 57.576 56.400 -0.023 0.000 0.799 74 E CB -0.842 28.853 29.700 -0.009 0.000 0.752 74 E HN 0.382 nan 8.360 nan 0.000 0.449 75 E N 0.162 120.347 120.200 -0.025 0.000 2.070 75 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 75 E C 1.915 178.433 176.600 -0.138 0.000 1.004 75 E CA 1.088 57.463 56.400 -0.042 0.000 0.805 75 E CB -0.138 29.591 29.700 0.050 0.000 0.744 75 E HN 0.173 nan 8.360 nan 0.000 0.451 76 I N 1.361 121.815 120.570 -0.192 0.000 2.264 76 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 76 I C 2.312 178.311 176.117 -0.195 0.000 1.111 76 I CA 1.409 62.524 61.300 -0.307 0.000 1.382 76 I CB -0.975 36.745 38.000 -0.468 0.000 1.060 76 I HN 0.097 nan 8.210 nan 0.000 0.418 77 K N 0.896 121.220 120.400 -0.126 0.000 2.147 77 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 77 K C 1.223 177.784 176.600 -0.064 0.000 1.049 77 K CA 0.423 56.662 56.287 -0.080 0.000 0.936 77 K CB 0.058 32.527 32.500 -0.051 0.000 0.722 77 K HN 0.167 nan 8.250 nan 0.000 0.446 81 D N 2.352 122.743 120.400 -0.014 0.000 2.263 81 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 81 D C 1.919 178.219 176.300 -0.000 0.000 0.971 81 D CA 1.922 55.918 54.000 -0.006 0.000 0.867 81 D CB 0.075 40.869 40.800 -0.011 0.000 0.929 81 D HN 0.769 nan 8.370 nan 0.000 0.492 82 A N -0.597 122.222 122.820 -0.001 0.000 2.251 82 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 82 A C 1.790 179.385 177.584 0.018 0.000 1.187 82 A CA 1.037 53.078 52.037 0.007 0.000 0.823 82 A CB -0.010 18.993 19.000 0.005 0.000 0.846 82 A HN 0.235 nan 8.150 nan 0.000 0.486 83 G N -1.723 107.090 108.800 0.021 0.000 2.176 83 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 83 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 83 G C 0.167 175.096 174.900 0.049 0.000 0.986 83 G CA 0.057 45.179 45.100 0.036 0.000 0.643 83 G HN 0.739 nan 8.290 nan 0.000 0.522 84 V N 1.096 121.032 119.914 0.036 0.000 2.649 84 V HA 0.493 4.613 4.120 -0.000 0.000 0.292 84 V C 0.928 177.040 176.094 0.029 0.000 1.055 84 V CA -0.519 61.803 62.300 0.038 0.000 1.023 84 V CB 1.864 33.703 31.823 0.028 0.000 0.992 84 V HN 0.251 nan 8.190 nan 0.000 0.480 85 V N 7.428 127.356 119.914 0.023 0.000 2.334 85 V HA 0.289 4.409 4.120 -0.000 0.000 0.267 85 V C -2.094 174.015 176.094 0.025 0.000 1.040 85 V CA -1.480 60.835 62.300 0.026 0.000 0.866 85 V CB 1.100 32.935 31.823 0.021 0.000 1.019 85 V HN 0.780 nan 8.190 nan 0.000 0.468 86 P HA 0.429 nan 4.420 nan 0.000 0.292 86 P C -0.895 176.612 177.300 0.345 0.000 1.287 86 P CA -0.321 62.870 63.100 0.151 0.000 0.800 86 P CB 2.009 33.727 31.700 0.030 0.000 0.945 87 V N 2.665 122.765 119.914 0.310 0.000 2.656 87 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 87 V C 0.130 176.233 176.094 0.015 0.000 1.051 87 V CA -0.947 61.474 62.300 0.201 0.000 0.893 87 V CB 1.936 33.819 31.823 0.099 0.000 0.999 87 V HN 0.699 nan 8.190 nan 0.000 0.426 88 A N 3.567 126.201 122.820 -0.309 0.000 2.276 88 A HA 0.667 4.987 4.320 -0.000 0.000 0.316 88 A C -0.942 176.566 177.584 -0.127 0.000 1.229 88 A CA -0.444 51.263 52.037 -0.551 0.000 0.851 88 A CB 0.347 18.665 19.000 -1.137 0.000 1.165 88 A HN 0.897 nan 8.150 nan 0.000 0.513 89 Y N 2.944 123.195 120.300 -0.082 0.000 2.425 89 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 89 Y C -0.577 175.285 175.900 -0.063 0.000 1.157 89 Y CA 0.478 58.605 58.100 0.045 0.000 1.372 89 Y CB 0.686 39.227 38.460 0.136 0.000 1.253 89 Y HN 0.422 nan 8.280 nan 0.000 0.536 90 V N 6.585 126.122 119.914 -0.628 0.000 2.567 90 V HA 0.147 4.267 4.120 -0.000 0.000 0.298 90 V C -0.758 174.903 176.094 -0.722 0.000 1.047 90 V CA -1.313 60.561 62.300 -0.710 0.000 0.880 90 V CB 1.520 32.897 31.823 -0.743 0.000 1.009 90 V HN 0.805 nan 8.190 nan 0.000 0.429 91 N N 4.511 122.912 118.700 -0.499 0.000 2.401 91 N HA 0.257 4.997 4.740 -0.000 0.000 0.255 91 N C 0.648 176.170 175.510 0.020 0.000 1.110 91 N CA -0.253 52.675 53.050 -0.204 0.000 0.949 91 N CB 1.073 39.602 38.487 0.071 0.000 1.110 91 N HN 0.852 nan 8.380 nan 0.000 0.490 92 I N 0.364 120.935 120.570 0.002 0.000 3.956 92 I HA 0.444 4.614 4.170 -0.000 0.000 0.333 92 I C 1.052 177.447 176.117 0.462 0.000 1.302 92 I CA -0.167 61.259 61.300 0.210 0.000 1.122 92 I CB 0.553 38.469 38.000 -0.141 0.000 1.013 92 I HN 0.380 nan 8.210 nan 0.000 0.405 93 G N 0.621 109.564 108.800 0.240 0.000 3.192 93 G HA2 0.381 4.341 3.960 -0.000 0.000 0.239 93 G HA3 0.381 4.341 3.960 -0.000 0.000 0.239 93 G C 0.235 175.211 174.900 0.127 0.000 1.084 93 G CA -0.039 45.195 45.100 0.225 0.000 0.784 93 G HN 0.431 nan 8.290 nan 0.000 0.540 94 Q N -0.778 119.041 119.800 0.032 0.000 2.416 94 Q HA 0.643 4.983 4.340 -0.000 0.000 0.281 94 Q C -1.262 174.741 176.000 0.004 0.000 1.067 94 Q CA -0.970 54.786 55.803 -0.078 0.000 0.809 94 Q CB 2.477 31.143 28.738 -0.119 0.000 1.418 94 Q HN 0.120 nan 8.270 nan 0.000 0.411 95 A N 1.340 124.188 122.820 0.047 0.000 2.301 95 A HA 0.532 4.852 4.320 -0.000 0.000 0.312 95 A C -0.806 177.105 177.584 0.544 0.000 1.182 95 A CA -0.443 51.889 52.037 0.492 0.000 0.826 95 A CB 0.636 19.980 19.000 0.574 0.000 1.134 95 A HN 0.664 nan 8.150 nan 0.000 0.501 96 E N 1.320 121.817 120.200 0.495 0.000 2.145 96 E HA 0.214 4.564 4.350 -0.000 0.000 0.270 96 E C -0.672 175.756 176.600 -0.287 0.000 0.906 96 E CA -0.531 55.873 56.400 0.008 0.000 0.761 96 E CB 1.430 30.966 29.700 -0.273 0.000 1.116 96 E HN 0.735 nan 8.360 nan 0.000 0.408 97 D N 2.062 122.206 120.400 -0.427 0.000 2.363 97 D HA -0.167 4.472 4.640 -0.000 0.000 0.226 97 D C 0.951 176.905 176.300 -0.576 0.000 1.020 97 D CA 0.520 53.910 54.000 -1.016 0.000 0.892 97 D CB -0.217 39.814 40.800 -1.281 0.000 0.900 97 D HN 0.616 nan 8.370 nan 0.000 0.531 98 Y N -1.213 118.949 120.300 -0.231 0.000 2.462 98 Y HA 0.416 4.966 4.550 -0.000 0.000 0.261 98 Y C 0.680 176.521 175.900 -0.098 0.000 1.146 98 Y CA -0.972 57.050 58.100 -0.130 0.000 1.283 98 Y CB -0.104 38.320 38.460 -0.060 0.000 1.090 98 Y HN -0.303 nan 8.280 nan 0.000 0.526 99 R N 1.543 121.726 120.500 -0.529 0.000 2.615 99 R HA 0.059 4.398 4.340 -0.000 0.000 0.270 99 R C 1.125 177.159 176.300 -0.443 0.000 1.081 99 R CA -0.132 55.672 56.100 -0.494 0.000 1.154 99 R CB -0.015 29.669 30.300 -1.027 0.000 1.063 99 R HN 0.504 nan 8.270 nan 0.000 0.519 100 F N 1.436 121.239 119.950 -0.245 0.000 2.192 100 F HA -0.291 4.236 4.527 -0.000 0.000 0.301 100 F C 1.743 177.496 175.800 -0.078 0.000 1.079 100 F CA 1.151 59.090 58.000 -0.102 0.000 1.303 100 F CB -0.893 38.099 39.000 -0.013 0.000 1.024 100 F HN 0.623 nan 8.300 nan 0.000 0.494 101 Y N -1.648 118.091 120.300 -0.934 0.000 2.516 101 Y HA 0.053 4.603 4.550 -0.000 0.000 0.291 101 Y C 1.305 176.969 175.900 -0.394 0.000 1.131 101 Y CA -1.444 56.239 58.100 -0.695 0.000 1.281 101 Y CB -1.529 36.460 38.460 -0.785 0.000 1.013 101 Y HN 0.238 nan 8.280 nan 0.000 0.554 102 W N 4.772 125.738 121.300 -0.557 0.000 2.322 102 W HA 0.204 4.864 4.660 -0.000 0.000 0.328 102 W C -0.820 175.230 176.519 -0.781 0.000 1.395 102 W CA -0.216 56.768 57.345 -0.601 0.000 1.267 102 W CB 0.703 29.930 29.460 -0.388 0.000 1.259 102 W HN 0.105 nan 8.180 nan 0.000 0.560 103 K N 4.791 124.091 120.400 -1.834 0.000 2.182 103 K HA 0.073 4.393 4.320 -0.000 0.000 0.262 103 K C 0.982 177.027 176.600 -0.925 0.000 0.957 103 K CA -0.704 54.833 56.287 -1.250 0.000 0.842 103 K CB 1.891 33.465 32.500 -1.545 0.000 1.099 103 K HN 0.355 nan 8.250 nan 0.000 0.438 104 E N 0.746 120.781 120.200 -0.275 0.000 2.268 104 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 104 E C 1.595 178.192 176.600 -0.005 0.000 0.995 104 E CA 1.107 57.541 56.400 0.056 0.000 0.836 104 E CB 0.037 29.854 29.700 0.195 0.000 0.763 104 E HN 0.665 nan 8.360 nan 0.000 0.491 105 S N -0.247 115.357 115.700 -0.160 0.000 2.474 105 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 105 S C 1.526 176.127 174.600 0.002 0.000 0.997 105 S CA 0.153 58.320 58.200 -0.054 0.000 0.949 105 S CB -0.447 62.719 63.200 -0.057 0.000 0.766 105 S HN 0.234 nan 8.310 nan 0.000 0.517 106 W N 1.352 122.411 121.300 -0.401 0.000 2.392 106 W HA 0.085 4.745 4.660 -0.000 0.000 0.279 106 W C 1.746 178.027 176.519 -0.397 0.000 1.225 106 W CA -0.256 56.751 57.345 -0.564 0.000 1.233 106 W CB -1.422 27.415 29.460 -1.039 0.000 1.122 106 W HN 0.383 nan 8.180 nan 0.000 0.561 107 Y N -0.563 119.804 120.300 0.111 0.000 2.224 107 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 107 Y C 2.745 178.670 175.900 0.042 0.000 1.146 107 Y CA 2.033 60.194 58.100 0.101 0.000 1.182 107 Y CB -1.281 37.261 38.460 0.136 0.000 0.983 107 Y HN -0.173 nan 8.280 nan 0.000 0.524 108 T N -1.341 113.315 114.554 0.170 0.000 3.015 108 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 108 T C 0.278 175.001 174.700 0.037 0.000 1.057 108 T CA 0.305 62.464 62.100 0.098 0.000 1.066 108 T CB -0.220 68.705 68.868 0.095 0.000 0.959 108 T HN 0.064 nan 8.240 nan 0.000 0.488 109 N N 1.571 120.279 118.700 0.013 0.000 2.750 109 N HA 0.227 4.967 4.740 -0.000 0.000 0.253 109 N C -1.326 174.118 175.510 -0.111 0.000 1.408 109 N CA -0.185 52.846 53.050 -0.031 0.000 0.780 109 N CB 0.818 39.302 38.487 -0.005 0.000 1.191 109 N HN -0.025 nan 8.380 nan 0.000 0.511 110 T N 2.770 117.220 114.554 -0.174 0.000 2.834 110 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 110 T C -2.272 172.122 174.700 -0.509 0.000 0.966 110 T CA -0.571 61.320 62.100 -0.348 0.000 1.141 110 T CB 0.730 69.438 68.868 -0.268 0.000 0.905 110 T HN 0.317 nan 8.240 nan 0.000 0.535 111 P HA 0.145 nan 4.420 nan 0.000 0.269 111 P C 0.836 177.549 177.300 -0.978 0.000 1.209 111 P CA -0.274 62.194 63.100 -1.053 0.000 0.776 111 P CB 0.635 31.137 31.700 -1.996 0.000 0.876 112 E N 2.793 122.581 120.200 -0.686 0.000 2.219 112 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 112 E C 1.118 177.246 176.600 -0.786 0.000 0.998 112 E CA 1.576 57.647 56.400 -0.548 0.000 0.818 112 E CB -0.435 29.088 29.700 -0.295 0.000 0.741 112 E HN 0.641 nan 8.360 nan 0.000 0.477 113 W N -0.383 120.340 121.300 -0.962 0.000 2.905 113 W HA 0.194 4.854 4.660 -0.000 0.000 0.251 113 W C 0.009 176.090 176.519 -0.730 0.000 1.305 113 W CA -0.649 56.003 57.345 -1.155 0.000 1.465 113 W CB -0.577 28.147 29.460 -1.227 0.000 1.122 113 W HN 0.014 nan 8.180 nan 0.000 0.659 114 L N 3.078 123.657 121.223 -1.073 0.000 2.283 114 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 114 L C 0.540 177.235 176.870 -0.292 0.000 1.073 114 L CA 0.029 54.406 54.840 -0.772 0.000 0.822 114 L CB 0.529 41.808 42.059 -1.301 0.000 1.186 114 L HN -0.000 nan 8.230 nan 0.000 0.436 115 G N 4.036 112.873 108.800 0.061 0.000 2.641 115 G HA2 0.331 4.291 3.960 -0.000 0.000 0.239 115 G HA3 0.331 4.291 3.960 -0.000 0.000 0.239 115 G C -0.632 174.456 174.900 0.313 0.000 1.402 115 G CA -0.434 44.836 45.100 0.283 0.000 1.046 115 G HN 0.728 nan 8.290 nan 0.000 0.565 116 E N -0.428 119.959 120.200 0.312 0.000 2.374 116 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 116 E C -0.212 176.510 176.600 0.203 0.000 1.101 116 E CA -0.429 56.140 56.400 0.283 0.000 0.907 116 E CB 1.207 31.038 29.700 0.217 0.000 1.014 116 E HN 0.414 nan 8.360 nan 0.000 0.427 117 E N 1.110 121.314 120.200 0.008 0.000 2.413 117 E HA -0.087 4.263 4.350 -0.000 0.000 0.263 117 E C -0.611 175.842 176.600 -0.245 0.000 1.015 117 E CA -0.353 55.759 56.400 -0.480 0.000 0.916 117 E CB 0.662 30.058 29.700 -0.506 0.000 0.947 117 E HN 0.424 nan 8.360 nan 0.000 0.440 118 D N 5.251 125.404 120.400 -0.413 0.000 2.339 118 D HA 0.041 4.681 4.640 -0.000 0.000 0.256 118 D C -1.652 174.590 176.300 -0.095 0.000 1.214 118 D CA -2.067 51.783 54.000 -0.249 0.000 0.877 118 D CB 1.309 41.860 40.800 -0.415 0.000 1.111 118 D HN 0.274 nan 8.370 nan 0.000 0.478 119 P HA -0.042 nan 4.420 nan 0.000 0.223 119 P C 0.759 177.985 177.300 -0.123 0.000 1.151 119 P CA 0.551 63.622 63.100 -0.049 0.000 0.787 119 P CB 0.248 31.945 31.700 -0.006 0.000 0.788 120 A N -2.081 120.654 122.820 -0.143 0.000 2.123 120 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 120 A C 0.478 177.573 177.584 -0.816 0.000 1.152 120 A CA 0.259 52.042 52.037 -0.424 0.000 0.728 120 A CB -0.790 17.996 19.000 -0.357 0.000 0.814 120 A HN 0.203 nan 8.150 nan 0.000 0.464 121 W N -0.163 121.072 121.300 -0.107 0.000 2.387 121 W HA 0.387 5.046 4.660 -0.000 0.000 0.285 121 W C -2.944 173.487 176.519 -0.146 0.000 1.011 121 W CA -2.522 54.757 57.345 -0.111 0.000 1.576 121 W CB 0.497 29.892 29.460 -0.107 0.000 1.540 121 W HN -0.018 nan 8.180 nan 0.000 0.383 122 P HA 0.064 nan 4.420 nan 0.000 0.261 122 P C 1.035 178.336 177.300 0.001 0.000 1.173 122 P CA 1.825 64.896 63.100 -0.048 0.000 0.760 122 P CB 0.695 32.367 31.700 -0.047 0.000 0.783 123 G N 1.697 110.444 108.800 -0.088 0.000 2.175 123 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 123 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 123 G C 0.157 175.090 174.900 0.055 0.000 0.982 123 G CA -0.381 44.736 45.100 0.028 0.000 0.641 123 G HN 0.541 nan 8.290 nan 0.000 0.527 124 N N -0.131 118.518 118.700 -0.086 0.000 2.443 124 N HA 0.710 5.450 4.740 -0.000 0.000 0.295 124 N C -1.047 174.246 175.510 -0.362 0.000 1.076 124 N CA -0.202 52.813 53.050 -0.059 0.000 0.919 124 N CB 0.911 39.351 38.487 -0.080 0.000 1.176 124 N HN 0.213 nan 8.380 nan 0.000 0.487 125 Y N 0.864 121.097 120.300 -0.111 0.000 2.406 125 Y HA 0.424 4.974 4.550 -0.000 0.000 0.340 125 Y C -0.366 175.394 175.900 -0.232 0.000 0.975 125 Y CA -0.830 57.197 58.100 -0.123 0.000 1.056 125 Y CB 0.801 39.325 38.460 0.106 0.000 1.210 125 Y HN 0.368 nan 8.280 nan 0.000 0.448 126 F N 2.912 122.830 119.950 -0.053 0.000 2.563 126 F HA 0.362 4.889 4.527 -0.000 0.000 0.363 126 F C 0.512 176.392 175.800 0.133 0.000 1.123 126 F CA -0.407 57.511 58.000 -0.136 0.000 1.307 126 F CB 0.322 38.888 39.000 -0.724 0.000 1.115 126 F HN 0.195 nan 8.300 nan 0.000 0.592 127 V N 0.031 120.141 119.914 0.327 0.000 2.680 127 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 127 V C -0.513 175.531 176.094 -0.084 0.000 1.052 127 V CA -1.571 60.731 62.300 0.004 0.000 0.908 127 V CB 1.807 33.191 31.823 -0.732 0.000 1.001 127 V HN 0.657 nan 8.190 nan 0.000 0.431 128 K N 3.851 123.808 120.400 -0.738 0.000 2.054 128 K HA 0.122 4.441 4.320 -0.000 0.000 0.242 128 K C 0.496 176.250 176.600 -1.410 0.000 1.157 128 K CA 0.164 55.316 56.287 -1.891 0.000 1.079 128 K CB -0.271 30.924 32.500 -2.175 0.000 1.331 128 K HN 0.951 nan 8.250 nan 0.000 0.317 129 Y N -0.799 119.118 120.300 -0.638 0.000 2.569 129 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 129 Y C 1.396 177.133 175.900 -0.271 0.000 1.144 129 Y CA 0.065 58.005 58.100 -0.265 0.000 1.321 129 Y CB -0.833 37.721 38.460 0.157 0.000 0.982 129 Y HN 0.586 nan 8.280 nan 0.000 0.558 130 W N -1.626 119.400 121.300 -0.456 0.000 2.905 130 W HA 0.229 4.889 4.660 -0.000 0.000 0.251 130 W C -0.418 175.956 176.519 -0.242 0.000 1.305 130 W CA -1.044 56.114 57.345 -0.311 0.000 1.465 130 W CB -1.009 28.255 29.460 -0.327 0.000 1.122 130 W HN -0.161 nan 8.180 nan 0.000 0.659 131 Y N 3.349 123.260 120.300 -0.648 0.000 2.359 131 Y HA 0.054 4.604 4.550 -0.000 0.000 0.330 131 Y C 1.687 177.321 175.900 -0.444 0.000 1.143 131 Y CA -0.202 57.606 58.100 -0.486 0.000 1.318 131 Y CB 0.226 38.359 38.460 -0.545 0.000 1.234 131 Y HN -0.085 nan 8.280 nan 0.000 0.522 132 N N 1.866 120.449 118.700 -0.195 0.000 2.060 132 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 132 N C 1.786 177.126 175.510 -0.285 0.000 1.028 132 N CA 1.773 54.708 53.050 -0.192 0.000 0.861 132 N CB -0.184 38.243 38.487 -0.100 0.000 1.029 132 N HN 0.828 nan 8.380 nan 0.000 0.428 133 E N 0.003 120.012 120.200 -0.318 0.000 2.085 133 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 133 E C 1.933 178.119 176.600 -0.690 0.000 0.994 133 E CA 0.890 57.049 56.400 -0.403 0.000 0.801 133 E CB -0.203 29.335 29.700 -0.270 0.000 0.743 133 E HN 0.523 nan 8.360 nan 0.000 0.453 134 W N 1.608 122.173 121.300 -1.226 0.000 2.355 134 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 134 W C 1.765 177.819 176.519 -0.774 0.000 1.206 134 W CA 1.496 58.143 57.345 -1.163 0.000 1.284 134 W CB -0.110 28.671 29.460 -1.132 0.000 1.145 134 W HN 0.018 nan 8.180 nan 0.000 0.502 135 K N 0.385 120.251 120.400 -0.891 0.000 2.044 135 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 135 K C 1.740 177.645 176.600 -1.158 0.000 1.049 135 K CA 2.373 58.024 56.287 -1.060 0.000 0.927 135 K CB -0.472 31.562 32.500 -0.776 0.000 0.713 135 K HN 0.223 nan 8.250 nan 0.000 0.443 136 E N 0.611 120.416 120.200 -0.658 0.000 2.150 136 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 136 E C 1.985 178.350 176.600 -0.392 0.000 0.985 136 E CA 0.823 57.025 56.400 -0.330 0.000 0.814 136 E CB -0.079 29.556 29.700 -0.108 0.000 0.752 136 E HN 0.256 nan 8.360 nan 0.000 0.466 137 I N 0.237 120.439 120.570 -0.614 0.000 2.179 137 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 137 I C 2.175 177.894 176.117 -0.662 0.000 1.088 137 I CA 0.857 61.768 61.300 -0.648 0.000 1.357 137 I CB -0.092 37.310 38.000 -0.996 0.000 1.051 137 I HN 0.011 nan 8.210 nan 0.000 0.409 138 V N 0.382 119.710 119.914 -0.977 0.000 2.343 138 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 138 V C 2.225 178.069 176.094 -0.416 0.000 1.051 138 V CA 1.770 63.635 62.300 -0.725 0.000 1.036 138 V CB -0.652 30.706 31.823 -0.775 0.000 0.654 138 V HN 0.235 nan 8.190 nan 0.000 0.451 139 F N 1.338 121.047 119.950 -0.401 0.000 2.146 139 F HA -0.156 4.371 4.527 0.000 0.000 0.298 139 F C 2.841 178.433 175.800 -0.347 0.000 1.096 139 F CA 1.349 58.965 58.000 -0.641 0.000 1.275 139 F CB -1.535 37.028 39.000 -0.728 0.000 1.008 139 F HN 0.310 nan 8.300 nan 0.000 0.480 140 S N -0.652 115.081 115.700 0.056 0.000 2.399 140 S HA -0.287 4.182 4.470 -0.000 0.000 0.231 140 S C 2.077 176.849 174.600 0.287 0.000 1.022 140 S CA 1.106 59.419 58.200 0.189 0.000 0.983 140 S CB -1.297 62.047 63.200 0.240 0.000 0.803 140 S HN 0.381 nan 8.310 nan 0.000 0.480 141 Y N 2.339 122.736 120.300 0.162 0.000 2.163 141 Y HA 0.142 4.692 4.550 -0.000 0.000 0.288 141 Y C 2.073 177.985 175.900 0.020 0.000 1.136 141 Y CA 0.892 59.091 58.100 0.165 0.000 1.147 141 Y CB -0.650 37.843 38.460 0.056 0.000 0.987 141 Y HN 0.238 nan 8.280 nan 0.000 0.509 142 L N -0.362 120.986 121.223 0.208 0.000 2.083 142 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 142 L C 2.237 179.276 176.870 0.281 0.000 1.083 142 L CA 1.663 56.602 54.840 0.165 0.000 0.752 142 L CB -0.693 41.415 42.059 0.081 0.000 0.899 142 L HN 0.145 nan 8.230 nan 0.000 0.433 143 D N 0.434 121.018 120.400 0.307 0.000 2.106 143 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 143 D C 2.326 178.755 176.300 0.215 0.000 0.997 143 D CA 1.592 55.773 54.000 0.303 0.000 0.834 143 D CB 0.084 41.044 40.800 0.266 0.000 0.956 143 D HN 0.137 nan 8.370 nan 0.000 0.448 144 R N -0.314 120.296 120.500 0.183 0.000 2.073 144 R HA -0.064 4.275 4.340 -0.000 0.000 0.234 144 R C 2.525 179.011 176.300 0.310 0.000 1.134 144 R CA 1.032 57.245 56.100 0.187 0.000 0.952 144 R CB -0.536 29.843 30.300 0.132 0.000 0.850 144 R HN 0.145 nan 8.270 nan 0.000 0.433 145 V N 1.667 121.797 119.914 0.361 0.000 2.332 145 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 145 V C 2.277 178.613 176.094 0.403 0.000 1.055 145 V CA 1.829 64.388 62.300 0.431 0.000 1.038 145 V CB -0.399 31.568 31.823 0.240 0.000 0.651 145 V HN 0.271 nan 8.190 nan 0.000 0.450 146 I N 0.027 120.765 120.570 0.280 0.000 2.179 146 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 146 I C 2.219 178.443 176.117 0.180 0.000 1.088 146 I CA 1.729 63.158 61.300 0.215 0.000 1.357 146 I CB -0.540 37.560 38.000 0.166 0.000 1.051 146 I HN 0.299 nan 8.210 nan 0.000 0.409 147 D N 0.420 120.920 120.400 0.166 0.000 2.218 147 D HA -0.187 4.453 4.640 -0.000 0.000 0.204 147 D C 2.177 178.547 176.300 0.116 0.000 0.976 147 D CA 0.995 55.066 54.000 0.119 0.000 0.853 147 D CB -0.229 40.632 40.800 0.100 0.000 0.939 147 D HN 0.458 nan 8.370 nan 0.000 0.481 148 Q N -0.660 119.247 119.800 0.179 0.000 2.291 148 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 148 Q C 1.170 177.166 176.000 -0.007 0.000 0.970 148 Q CA 0.932 56.806 55.803 0.117 0.000 0.876 148 Q CB 0.275 29.162 28.738 0.248 0.000 0.935 148 Q HN 0.339 nan 8.270 nan 0.000 0.455 149 G N -0.032 108.802 108.800 0.057 0.000 2.130 149 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.216 149 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.216 149 G C -0.282 174.616 174.900 -0.003 0.000 0.999 149 G CA -0.551 44.555 45.100 0.010 0.000 0.686 149 G HN 0.182 nan 8.290 nan 0.000 0.515 150 F N 0.493 120.495 119.950 0.088 0.000 2.518 150 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 150 F C 1.689 177.534 175.800 0.075 0.000 1.118 150 F CA 0.174 58.226 58.000 0.087 0.000 1.287 150 F CB 0.878 39.951 39.000 0.121 0.000 1.132 150 F HN -0.138 nan 8.300 nan 0.000 0.587 151 K N 1.839 122.408 120.400 0.281 0.000 2.374 151 K HA 0.331 4.651 4.320 -0.000 0.000 0.196 151 K C 0.476 177.185 176.600 0.181 0.000 1.023 151 K CA 0.201 56.599 56.287 0.184 0.000 1.103 151 K CB 0.385 32.967 32.500 0.137 0.000 0.848 151 K HN 0.752 nan 8.250 nan 0.000 0.528 152 G N 1.172 110.094 108.800 0.205 0.000 2.646 152 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 152 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 152 G C -1.422 173.526 174.900 0.080 0.000 1.445 152 G CA -0.863 44.321 45.100 0.140 0.000 0.814 152 G HN 0.083 nan 8.290 nan 0.000 0.495 153 I N -1.957 118.629 120.570 0.027 0.000 2.689 153 I HA 0.804 4.973 4.170 -0.000 0.000 0.299 153 I C -1.767 174.333 176.117 -0.028 0.000 1.059 153 I CA -1.384 59.888 61.300 -0.046 0.000 1.055 153 I CB 2.710 40.647 38.000 -0.104 0.000 1.243 153 I HN 0.486 nan 8.210 nan 0.000 0.425 154 Y N 6.274 126.452 120.300 -0.204 0.000 2.363 154 Y HA 0.612 5.162 4.550 -0.000 0.000 0.325 154 Y C -1.526 174.186 175.900 -0.315 0.000 0.984 154 Y CA -0.707 57.265 58.100 -0.212 0.000 1.248 154 Y CB 1.371 39.769 38.460 -0.104 0.000 1.116 154 Y HN 0.544 nan 8.280 nan 0.000 0.470 155 L N 6.044 127.011 121.223 -0.426 0.000 2.257 155 L HA 0.351 4.691 4.340 -0.000 0.000 0.290 155 L C -0.469 176.154 176.870 -0.412 0.000 1.044 155 L CA -0.478 54.102 54.840 -0.432 0.000 0.810 155 L CB 0.804 42.600 42.059 -0.439 0.000 1.193 155 L HN 0.588 nan 8.230 nan 0.000 0.425 156 D N 3.866 124.040 120.400 -0.376 0.000 2.217 156 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 156 D C 0.236 176.468 176.300 -0.113 0.000 1.008 156 D CA -0.167 53.707 54.000 -0.209 0.000 0.914 156 D CB 0.886 41.588 40.800 -0.164 0.000 1.182 156 D HN 0.281 nan 8.370 nan 0.000 0.451 157 R N 2.680 123.168 120.500 -0.019 0.000 3.527 157 R HA -0.131 4.208 4.340 -0.000 0.000 0.288 157 R C 1.077 177.411 176.300 0.057 0.000 1.146 157 R CA 0.110 56.240 56.100 0.051 0.000 0.778 157 R CB -2.431 27.907 30.300 0.064 0.000 1.289 157 R HN 0.554 nan 8.270 nan 0.000 0.454 158 I N 0.989 121.574 120.570 0.025 0.000 2.181 158 I HA -0.282 3.888 4.170 -0.000 0.000 0.247 158 I C 2.127 178.390 176.117 0.244 0.000 1.081 158 I CA 2.452 63.805 61.300 0.088 0.000 1.340 158 I CB -0.973 37.100 38.000 0.122 0.000 1.036 158 I HN 0.249 nan 8.210 nan 0.000 0.417 159 D N -0.060 120.454 120.400 0.190 0.000 2.378 159 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 159 D C 1.710 178.069 176.300 0.099 0.000 1.012 159 D CA 0.458 54.520 54.000 0.105 0.000 0.905 159 D CB -0.451 40.388 40.800 0.064 0.000 0.895 159 D HN 0.112 nan 8.370 nan 0.000 0.532 160 S N -0.134 115.710 115.700 0.240 0.000 2.440 160 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 160 S C 1.329 176.289 174.600 0.599 0.000 1.010 160 S CA 0.919 59.367 58.200 0.415 0.000 0.972 160 S CB -0.715 62.830 63.200 0.575 0.000 0.774 160 S HN 0.612 nan 8.310 nan 0.000 0.501 161 F N 2.469 122.652 119.950 0.389 0.000 2.161 161 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 161 F C 1.958 177.931 175.800 0.289 0.000 1.089 161 F CA 1.282 59.532 58.000 0.417 0.000 1.282 161 F CB -0.519 38.612 39.000 0.218 0.000 1.010 161 F HN 0.067 nan 8.300 nan 0.000 0.485 162 E N -0.055 119.800 120.200 -0.575 0.000 2.152 162 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 162 E C 2.014 178.502 176.600 -0.186 0.000 0.983 162 E CA 1.202 57.312 56.400 -0.485 0.000 0.818 162 E CB -0.924 28.443 29.700 -0.555 0.000 0.758 162 E HN 0.668 nan 8.360 nan 0.000 0.467 163 Y N 0.288 120.434 120.300 -0.256 0.000 2.097 163 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 163 Y C 1.947 177.611 175.900 -0.394 0.000 1.152 163 Y CA 1.899 59.723 58.100 -0.461 0.000 1.136 163 Y CB -0.653 37.307 38.460 -0.834 0.000 0.975 163 Y HN -0.017 nan 8.280 nan 0.000 0.498 164 W N -0.107 121.180 121.300 -0.022 0.000 2.402 164 W HA -0.055 4.605 4.660 -0.000 0.000 0.286 164 W C 2.653 179.095 176.519 -0.128 0.000 1.221 164 W CA 1.389 58.699 57.345 -0.059 0.000 1.257 164 W CB -0.591 29.043 29.460 0.290 0.000 1.120 164 W HN 0.174 nan 8.180 nan 0.000 0.551 165 A N -0.058 122.822 122.820 0.100 0.000 1.929 165 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 165 A C 1.848 179.390 177.584 -0.070 0.000 1.176 165 A CA 1.443 53.493 52.037 0.021 0.000 0.628 165 A CB -0.726 18.299 19.000 0.042 0.000 0.816 165 A HN 0.373 nan 8.150 nan 0.000 0.444 166 Q N -0.534 119.169 119.800 -0.161 0.000 2.170 166 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 166 Q C 1.390 177.247 176.000 -0.239 0.000 0.976 166 Q CA 1.160 56.846 55.803 -0.194 0.000 0.858 166 Q CB -0.043 28.560 28.738 -0.224 0.000 0.907 166 Q HN 0.545 nan 8.270 nan 0.000 0.433 167 E N -0.635 119.350 120.200 -0.358 0.000 2.478 167 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 167 E C 1.043 177.579 176.600 -0.106 0.000 1.046 167 E CA 0.768 56.988 56.400 -0.300 0.000 0.870 167 E CB 0.137 29.560 29.700 -0.462 0.000 0.818 167 E HN 0.514 nan 8.360 nan 0.000 0.527 168 G N 0.836 109.601 108.800 -0.059 0.000 2.153 168 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 168 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 168 G C 1.120 176.037 174.900 0.029 0.000 0.994 168 G CA 0.554 45.647 45.100 -0.013 0.000 0.698 168 G HN 0.297 nan 8.290 nan 0.000 0.521 169 V N 0.277 120.243 119.914 0.086 0.000 2.446 169 V HA 0.274 4.394 4.120 -0.000 0.000 0.244 169 V C 1.511 177.651 176.094 0.078 0.000 1.039 169 V CA 2.138 64.531 62.300 0.155 0.000 1.045 169 V CB -0.263 31.799 31.823 0.400 0.000 0.681 169 V HN 0.767 nan 8.190 nan 0.000 0.459 170 I N -3.392 117.194 120.570 0.026 0.000 3.191 170 I HA 0.617 4.787 4.170 -0.000 0.000 0.313 170 I C 0.011 176.086 176.117 -0.070 0.000 1.193 170 I CA -0.805 60.440 61.300 -0.092 0.000 0.968 170 I CB 2.007 39.824 38.000 -0.305 0.000 1.262 170 I HN 0.013 nan 8.210 nan 0.000 0.456 171 S N 1.716 117.360 115.700 -0.093 0.000 2.579 171 S HA 0.214 4.684 4.470 -0.000 0.000 0.275 171 S C 0.975 175.527 174.600 -0.079 0.000 1.345 171 S CA -0.102 58.059 58.200 -0.065 0.000 1.031 171 S CB 1.283 64.446 63.200 -0.061 0.000 0.892 171 S HN 0.911 nan 8.310 nan 0.000 0.529 172 R N 1.167 121.644 120.500 -0.037 0.000 2.096 172 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 172 R C 2.624 178.752 176.300 -0.287 0.000 1.127 172 R CA 1.644 57.721 56.100 -0.037 0.000 0.968 172 R CB -0.286 30.054 30.300 0.068 0.000 0.861 172 R HN 0.870 nan 8.270 nan 0.000 0.440 173 R N -0.350 119.984 120.500 -0.277 0.000 2.073 173 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 173 R C 2.328 178.411 176.300 -0.363 0.000 1.134 173 R CA 1.948 57.789 56.100 -0.431 0.000 0.952 173 R CB -0.414 29.863 30.300 -0.038 0.000 0.850 173 R HN 0.176 nan 8.270 nan 0.000 0.433 174 S N -0.226 115.329 115.700 -0.242 0.000 2.356 174 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 174 S C 2.005 176.423 174.600 -0.303 0.000 1.032 174 S CA 1.263 59.306 58.200 -0.261 0.000 1.005 174 S CB -0.289 62.743 63.200 -0.280 0.000 0.867 174 S HN 0.538 nan 8.310 nan 0.000 0.449 175 A N 1.498 124.170 122.820 -0.248 0.000 1.877 175 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 175 A C 2.517 180.123 177.584 0.037 0.000 1.186 175 A CA 1.960 53.958 52.037 -0.065 0.000 0.620 175 A CB -1.501 17.607 19.000 0.180 0.000 0.822 175 A HN 0.811 nan 8.150 nan 0.000 0.443 176 A N -0.512 122.153 122.820 -0.259 0.000 1.877 176 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 176 A C 2.227 179.628 177.584 -0.305 0.000 1.186 176 A CA 1.570 53.235 52.037 -0.620 0.000 0.620 176 A CB -0.473 17.802 19.000 -1.209 0.000 0.822 176 A HN 0.388 nan 8.150 nan 0.000 0.443 177 R N 0.472 120.825 120.500 -0.246 0.000 2.081 177 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 177 R C 0.845 177.142 176.300 -0.005 0.000 1.131 177 R CA 1.019 57.065 56.100 -0.090 0.000 0.960 177 R CB -0.710 29.544 30.300 -0.077 0.000 0.856 177 R HN 0.572 nan 8.270 nan 0.000 0.436 181 N N 1.572 120.351 118.700 0.131 0.000 2.149 181 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 181 N C 1.604 177.267 175.510 0.254 0.000 1.019 181 N CA 1.710 54.854 53.050 0.156 0.000 0.857 181 N CB -0.286 38.282 38.487 0.134 0.000 0.997 181 N HN 0.306 nan 8.380 nan 0.000 0.426 182 F N 1.815 121.827 119.950 0.104 0.000 2.146 182 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 182 F C 2.097 177.934 175.800 0.061 0.000 1.096 182 F CA 0.630 58.694 58.000 0.106 0.000 1.275 182 F CB -0.661 38.425 39.000 0.143 0.000 1.008 182 F HN -0.222 nan 8.300 nan 0.000 0.480 183 V N 0.810 120.701 119.914 -0.039 0.000 2.407 183 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 183 V C 2.645 178.697 176.094 -0.071 0.000 1.055 183 V CA 1.780 63.968 62.300 -0.188 0.000 1.049 183 V CB -0.849 30.859 31.823 -0.192 0.000 0.662 183 V HN 0.335 nan 8.190 nan 0.000 0.455 184 L N -0.305 120.929 121.223 0.018 0.000 2.042 184 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 184 L C 2.604 179.517 176.870 0.071 0.000 1.076 184 L CA 1.823 56.686 54.840 0.039 0.000 0.749 184 L CB -0.627 41.466 42.059 0.058 0.000 0.893 184 L HN 0.394 nan 8.230 nan 0.000 0.432 185 E N 0.194 120.484 120.200 0.150 0.000 2.072 185 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 185 E C 2.299 179.027 176.600 0.212 0.000 0.985 185 E CA 1.064 57.591 56.400 0.212 0.000 0.801 185 E CB -0.089 29.866 29.700 0.424 0.000 0.750 185 E HN 0.454 nan 8.360 nan 0.000 0.452 186 I N 1.293 121.977 120.570 0.191 0.000 2.151 186 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 186 I C 2.560 178.722 176.117 0.075 0.000 1.080 186 I CA 1.236 62.601 61.300 0.109 0.000 1.339 186 I CB -0.327 37.561 38.000 -0.186 0.000 1.039 186 I HN 0.104 nan 8.210 nan 0.000 0.409 187 A N -0.149 122.680 122.820 0.013 0.000 1.898 187 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 187 A C 2.358 179.957 177.584 0.025 0.000 1.181 187 A CA 1.739 53.778 52.037 0.004 0.000 0.620 187 A CB -0.615 18.372 19.000 -0.022 0.000 0.819 187 A HN 0.482 nan 8.150 nan 0.000 0.442 188 E N -1.432 118.787 120.200 0.031 0.000 2.110 188 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 188 E C 1.797 178.392 176.600 -0.008 0.000 0.988 188 E CA 1.467 57.872 56.400 0.007 0.000 0.804 188 E CB -0.277 29.427 29.700 0.006 0.000 0.745 188 E HN 0.723 nan 8.360 nan 0.000 0.458 189 Y N 1.270 121.499 120.300 -0.119 0.000 2.089 189 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 189 Y C 2.387 178.238 175.900 -0.080 0.000 1.139 189 Y CA 2.357 60.356 58.100 -0.169 0.000 1.123 189 Y CB -0.511 37.778 38.460 -0.284 0.000 0.980 189 Y HN 0.022 nan 8.280 nan 0.000 0.493 190 V N -0.661 119.347 119.914 0.156 0.000 2.427 190 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 190 V C 2.061 178.147 176.094 -0.013 0.000 1.051 190 V CA 2.104 64.454 62.300 0.084 0.000 1.048 190 V CB -0.765 31.133 31.823 0.124 0.000 0.666 190 V HN 0.362 nan 8.190 nan 0.000 0.456 191 R N 0.173 120.664 120.500 -0.015 0.000 2.236 191 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 191 R C 2.349 178.619 176.300 -0.049 0.000 1.036 191 R CA 1.076 57.164 56.100 -0.020 0.000 1.001 191 R CB -0.241 30.055 30.300 -0.006 0.000 0.896 191 R HN 0.728 nan 8.270 nan 0.000 0.464 192 E N 0.924 121.067 120.200 -0.096 0.000 2.110 192 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 192 E C 1.768 178.299 176.600 -0.115 0.000 0.988 192 E CA 1.032 57.361 56.400 -0.118 0.000 0.804 192 E CB 0.286 29.876 29.700 -0.184 0.000 0.745 192 E HN 0.170 nan 8.360 nan 0.000 0.458 193 R N -0.267 120.155 120.500 -0.131 0.000 2.090 193 R HA 0.097 4.436 4.340 -0.000 0.000 0.219 193 R C 0.349 176.628 176.300 -0.035 0.000 1.100 193 R CA 0.593 56.638 56.100 -0.092 0.000 0.991 193 R CB 0.283 30.519 30.300 -0.108 0.000 0.893 193 R HN -0.118 nan 8.270 nan 0.000 0.443 194 K N 0.566 120.956 120.400 -0.016 0.000 2.752 194 K HA 0.268 4.588 4.320 -0.000 0.000 0.199 194 K C -2.261 174.349 176.600 0.018 0.000 1.069 194 K CA -1.895 54.401 56.287 0.015 0.000 1.033 194 K CB 1.829 34.355 32.500 0.044 0.000 1.229 194 K HN -0.188 nan 8.250 nan 0.000 0.572 195 P HA -0.173 nan 4.420 nan 0.000 0.217 195 P C 0.002 177.319 177.300 0.029 0.000 1.148 195 P CA 1.417 64.524 63.100 0.012 0.000 0.834 195 P CB 0.403 32.109 31.700 0.009 0.000 0.783 199 I N 4.115 124.686 120.570 0.001 0.000 2.410 199 I HA 0.497 4.667 4.170 -0.000 0.000 0.286 199 I C -0.747 175.239 176.117 -0.218 0.000 1.009 199 I CA -0.400 60.834 61.300 -0.109 0.000 1.111 199 I CB 2.033 39.958 38.000 -0.126 0.000 1.262 199 I HN 0.420 nan 8.210 nan 0.000 0.443 200 I N 7.910 128.311 120.570 -0.282 0.000 2.563 200 I HA 0.313 4.483 4.170 -0.000 0.000 0.276 200 I C -2.555 173.136 176.117 -0.709 0.000 1.074 200 I CA -1.810 59.227 61.300 -0.438 0.000 1.124 200 I CB 1.489 39.363 38.000 -0.210 0.000 1.225 200 I HN 0.205 nan 8.210 nan 0.000 0.482 201 P HA 0.087 nan 4.420 nan 0.000 0.272 201 P C -0.953 175.711 177.300 -1.060 0.000 1.223 201 P CA -0.307 62.137 63.100 -1.093 0.000 0.784 201 P CB 0.648 31.459 31.700 -1.482 0.000 0.923 202 Q N 2.830 122.208 119.800 -0.702 0.000 2.325 202 Q HA 0.234 4.574 4.340 -0.000 0.000 0.262 202 Q C -0.530 175.469 176.000 -0.002 0.000 0.968 202 Q CA -0.417 55.145 55.803 -0.402 0.000 0.877 202 Q CB 0.357 28.831 28.738 -0.440 0.000 1.253 202 Q HN 0.402 nan 8.270 nan 0.000 0.448 203 N N 2.145 120.988 118.700 0.238 0.000 6.631 203 N HA -0.250 4.490 4.740 -0.000 0.000 0.405 203 N C 0.414 176.161 175.510 0.395 0.000 0.935 203 N CA 1.563 54.786 53.050 0.289 0.000 1.347 203 N CB -1.063 37.535 38.487 0.185 0.000 0.808 203 N HN 1.092 nan 8.380 nan 0.000 0.362 204 G N -0.181 108.770 108.800 0.252 0.000 2.198 204 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 204 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 204 G C 0.957 175.987 174.900 0.215 0.000 1.025 204 G CA 1.406 46.693 45.100 0.311 0.000 0.769 204 G HN 0.948 nan 8.290 nan 0.000 0.507 205 E N 1.483 121.611 120.200 -0.121 0.000 2.204 205 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 205 E C 1.943 178.032 176.600 -0.852 0.000 0.990 205 E CA 1.367 57.325 56.400 -0.736 0.000 0.821 205 E CB -0.756 28.316 29.700 -1.047 0.000 0.750 205 E HN 0.683 nan 8.360 nan 0.000 0.477 206 N N 1.832 120.044 118.700 -0.813 0.000 2.588 206 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 206 N C 1.907 177.323 175.510 -0.155 0.000 1.094 206 N CA 0.747 53.320 53.050 -0.795 0.000 0.921 206 N CB -0.856 37.433 38.487 -0.329 0.000 0.959 206 N HN 0.338 nan 8.380 nan 0.000 0.448 207 I N 0.549 121.094 120.570 -0.041 0.000 2.530 207 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 207 I C 1.780 177.909 176.117 0.019 0.000 1.179 207 I CA 0.690 61.939 61.300 -0.085 0.000 1.440 207 I CB 0.061 37.928 38.000 -0.222 0.000 1.087 207 I HN 0.077 nan 8.210 nan 0.000 0.440 208 L N 0.161 121.356 121.223 -0.045 0.000 2.265 208 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 208 L C 1.862 178.750 176.870 0.030 0.000 1.117 208 L CA 0.733 55.584 54.840 0.019 0.000 0.782 208 L CB -0.864 41.201 42.059 0.010 0.000 0.914 208 L HN 0.237 nan 8.230 nan 0.000 0.441 209 D N 0.541 120.943 120.400 0.003 0.000 2.149 209 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 209 D C 1.705 177.751 176.300 -0.423 0.000 1.001 209 D CA 1.776 55.638 54.000 -0.231 0.000 0.849 209 D CB -0.226 40.321 40.800 -0.422 0.000 0.939 209 D HN 0.356 nan 8.370 nan 0.000 0.449 210 F N -0.082 119.853 119.950 -0.026 0.000 2.727 210 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 210 F C 0.831 176.612 175.800 -0.033 0.000 1.097 210 F CA -0.579 57.397 58.000 -0.040 0.000 1.330 210 F CB 0.059 39.008 39.000 -0.085 0.000 1.084 210 F HN -0.275 nan 8.300 nan 0.000 0.578 211 D N 0.869 121.322 120.400 0.088 0.000 2.341 211 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 211 D C 0.441 176.765 176.300 0.040 0.000 1.106 211 D CA -0.089 53.952 54.000 0.067 0.000 0.905 211 D CB 0.799 41.636 40.800 0.062 0.000 1.202 211 D HN 0.142 nan 8.370 nan 0.000 0.426 212 D N 1.784 122.207 120.400 0.038 0.000 2.427 212 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 212 D C 1.256 177.566 176.300 0.018 0.000 1.157 212 D CA 0.155 54.169 54.000 0.023 0.000 0.828 212 D CB 0.120 40.934 40.800 0.023 0.000 0.974 212 D HN 0.567 nan 8.370 nan 0.000 0.498 213 G N 0.429 109.243 108.800 0.022 0.000 2.349 213 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.213 213 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.213 213 G C 1.128 176.044 174.900 0.027 0.000 1.044 213 G CA 0.231 45.343 45.100 0.019 0.000 0.633 213 G HN 0.363 nan 8.290 nan 0.000 0.506 214 Q N -0.460 119.358 119.800 0.030 0.000 2.050 214 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 214 Q C 2.639 178.662 176.000 0.038 0.000 0.980 214 Q CA 1.743 57.564 55.803 0.029 0.000 0.840 214 Q CB -0.141 28.614 28.738 0.029 0.000 0.898 214 Q HN 0.553 nan 8.270 nan 0.000 0.424 215 L N 0.405 121.661 121.223 0.056 0.000 2.056 215 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 215 L C 2.121 179.057 176.870 0.109 0.000 1.078 215 L CA 2.077 56.963 54.840 0.077 0.000 0.749 215 L CB -0.793 41.333 42.059 0.112 0.000 0.901 215 L HN 0.130 nan 8.230 nan 0.000 0.433 216 A N -1.487 121.401 122.820 0.114 0.000 1.933 216 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 216 A C 2.332 179.956 177.584 0.066 0.000 1.175 216 A CA 2.034 54.140 52.037 0.115 0.000 0.628 216 A CB -0.803 18.238 19.000 0.068 0.000 0.814 216 A HN 0.560 nan 8.150 nan 0.000 0.444 217 S N -0.810 114.913 115.700 0.037 0.000 2.414 217 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 217 S C 1.922 176.527 174.600 0.007 0.000 1.022 217 S CA 1.454 59.662 58.200 0.013 0.000 0.958 217 S CB -0.322 62.883 63.200 0.007 0.000 0.797 217 S HN 0.657 nan 8.310 nan 0.000 0.493 218 T N 2.568 117.129 114.554 0.011 0.000 2.851 218 T HA 0.057 4.407 4.350 -0.000 0.000 0.262 218 T C 1.113 175.797 174.700 -0.026 0.000 1.043 218 T CA 0.785 62.882 62.100 -0.005 0.000 1.140 218 T CB -0.454 68.411 68.868 -0.004 0.000 0.872 218 T HN 0.428 nan 8.240 nan 0.000 0.446 219 V N 0.822 120.715 119.914 -0.036 0.000 3.032 219 V HA 0.187 4.307 4.120 -0.000 0.000 0.307 219 V C 1.041 177.082 176.094 -0.087 0.000 1.097 219 V CA -0.037 62.204 62.300 -0.098 0.000 1.191 219 V CB 0.830 32.574 31.823 -0.133 0.000 0.964 219 V HN 0.210 nan 8.190 nan 0.000 0.494 220 S N 2.427 118.046 115.700 -0.136 0.000 2.439 220 S HA 0.457 4.927 4.470 -0.000 0.000 0.224 220 S C 0.759 175.046 174.600 -0.521 0.000 1.029 220 S CA 0.656 58.772 58.200 -0.140 0.000 0.946 220 S CB 0.183 63.402 63.200 0.032 0.000 0.797 220 S HN 1.525 nan 8.310 nan 0.000 0.504 221 G N -0.606 107.803 108.800 -0.651 0.000 2.561 221 G HA2 0.475 4.435 3.960 -0.000 0.000 0.310 221 G HA3 0.475 4.435 3.960 -0.000 0.000 0.310 221 G C -2.364 172.327 174.900 -0.348 0.000 1.292 221 G CA -0.616 43.977 45.100 -0.844 0.000 0.811 221 G HN 0.173 nan 8.290 nan 0.000 0.482 222 W N 0.176 121.252 121.300 -0.374 0.000 3.274 222 W HA 0.674 5.333 4.660 -0.000 0.000 0.327 222 W C -0.707 175.682 176.519 -0.216 0.000 1.172 222 W CA -0.517 56.678 57.345 -0.250 0.000 1.217 222 W CB 2.125 31.488 29.460 -0.162 0.000 1.376 222 W HN 0.899 nan 8.180 nan 0.000 0.507 223 A N 3.473 126.254 122.820 -0.064 0.000 2.340 223 A HA 0.837 5.157 4.320 -0.000 0.000 0.331 223 A C -0.994 176.676 177.584 0.143 0.000 1.140 223 A CA -0.542 51.469 52.037 -0.044 0.000 0.801 223 A CB 1.542 20.395 19.000 -0.245 0.000 1.234 223 A HN 0.797 nan 8.150 nan 0.000 0.469 224 V N -0.678 119.349 119.914 0.189 0.000 2.841 224 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 224 V C -0.784 175.472 176.094 0.270 0.000 1.090 224 V CA -0.782 61.646 62.300 0.213 0.000 0.930 224 V CB 1.539 33.451 31.823 0.148 0.000 1.014 224 V HN 0.905 nan 8.190 nan 0.000 0.425 225 E N 1.918 122.289 120.200 0.284 0.000 2.191 225 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 225 E C -0.582 176.180 176.600 0.270 0.000 0.948 225 E CA -0.588 56.019 56.400 0.344 0.000 0.802 225 E CB 1.208 31.193 29.700 0.475 0.000 1.137 225 E HN 0.984 nan 8.360 nan 0.000 0.397 226 N N 1.481 120.340 118.700 0.265 0.000 2.771 226 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 226 N C 0.022 175.600 175.510 0.114 0.000 1.069 226 N CA -0.134 53.046 53.050 0.216 0.000 0.688 226 N CB -0.758 37.860 38.487 0.219 0.000 0.928 226 N HN 0.330 nan 8.380 nan 0.000 0.551 227 L N -1.117 120.145 121.223 0.065 0.000 2.168 227 L HA 0.310 4.650 4.340 -0.000 0.000 0.203 227 L C 1.143 177.759 176.870 -0.424 0.000 1.078 227 L CA 1.652 56.365 54.840 -0.213 0.000 0.780 227 L CB -0.033 41.826 42.059 -0.333 0.000 0.939 227 L HN 0.364 nan 8.230 nan 0.000 0.451 228 F N -2.603 117.464 119.950 0.195 0.000 2.653 228 F HA 0.286 4.813 4.527 -0.000 0.000 0.288 228 F C -0.071 175.672 175.800 -0.095 0.000 1.121 228 F CA -0.410 57.641 58.000 0.085 0.000 1.384 228 F CB 0.028 39.161 39.000 0.223 0.000 1.115 228 F HN -0.214 nan 8.300 nan 0.000 0.599 229 Y N 0.066 120.516 120.300 0.250 0.000 2.442 229 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 229 Y C -0.917 175.055 175.900 0.120 0.000 0.976 229 Y CA -1.476 56.717 58.100 0.155 0.000 1.040 229 Y CB 1.943 40.471 38.460 0.114 0.000 1.228 229 Y HN -0.296 nan 8.280 nan 0.000 0.451 230 L N 5.159 126.531 121.223 0.247 0.000 2.272 230 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 230 L C 0.042 177.025 176.870 0.189 0.000 1.045 230 L CA -0.077 54.880 54.840 0.196 0.000 0.842 230 L CB -0.786 41.352 42.059 0.132 0.000 1.224 230 L HN 0.793 nan 8.230 nan 0.000 0.430 231 K N 1.118 121.640 120.400 0.204 0.000 1.751 231 K HA -0.323 3.996 4.320 -0.000 0.000 0.134 231 K C 0.957 177.639 176.600 0.137 0.000 1.167 231 K CA 2.187 58.570 56.287 0.159 0.000 0.330 231 K CB -1.526 31.029 32.500 0.092 0.000 0.663 231 K HN 0.719 nan 8.250 nan 0.000 0.817 232 T N -0.080 114.539 114.554 0.109 0.000 3.107 232 T HA 0.239 4.588 4.350 -0.000 0.000 0.249 232 T C 0.768 175.615 174.700 0.245 0.000 1.096 232 T CA -0.072 62.088 62.100 0.099 0.000 1.012 232 T CB 0.009 68.905 68.868 0.047 0.000 0.977 232 T HN 0.245 nan 8.240 nan 0.000 0.527 233 I N 3.167 123.888 120.570 0.250 0.000 2.331 233 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 233 I C -2.665 173.588 176.117 0.225 0.000 0.998 233 I CA -3.535 57.898 61.300 0.221 0.000 1.267 233 I CB 0.889 38.963 38.000 0.124 0.000 1.386 233 I HN -0.048 nan 8.210 nan 0.000 0.476 234 P HA 0.282 nan 4.420 nan 0.000 0.275 234 P C -0.180 177.063 177.300 -0.094 0.000 1.227 234 P CA -0.300 62.656 63.100 -0.240 0.000 0.781 234 P CB 0.804 32.343 31.700 -0.267 0.000 0.906 235 L N 1.506 122.667 121.223 -0.103 0.000 2.468 235 L HA 0.260 4.600 4.340 -0.000 0.000 0.254 235 L C 1.145 178.002 176.870 -0.022 0.000 1.171 235 L CA -0.597 54.227 54.840 -0.026 0.000 0.809 235 L CB 0.216 42.268 42.059 -0.011 0.000 1.155 235 L HN 0.343 nan 8.230 nan 0.000 0.473 236 E N 0.309 120.508 120.200 -0.002 0.000 2.373 236 E HA -0.013 4.337 4.350 -0.000 0.000 0.267 236 E C 0.512 177.118 176.600 0.010 0.000 1.032 236 E CA -0.108 56.295 56.400 0.006 0.000 0.889 236 E CB 0.961 30.668 29.700 0.012 0.000 0.984 236 E HN 0.490 nan 8.360 nan 0.000 0.425 237 E N 2.011 122.223 120.200 0.020 0.000 2.097 237 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 237 E C 1.286 177.902 176.600 0.026 0.000 1.000 237 E CA 1.127 57.547 56.400 0.033 0.000 0.804 237 E CB 0.051 29.774 29.700 0.039 0.000 0.740 237 E HN 0.388 nan 8.360 nan 0.000 0.454 238 N N 0.689 119.401 118.700 0.020 0.000 2.166 238 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 238 N C 1.598 177.116 175.510 0.014 0.000 1.019 238 N CA 0.780 53.840 53.050 0.018 0.000 0.856 238 N CB -0.197 38.300 38.487 0.017 0.000 0.993 238 N HN 0.255 nan 8.380 nan 0.000 0.426 239 E N -0.016 120.191 120.200 0.010 0.000 2.031 239 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 239 E C 1.377 177.970 176.600 -0.012 0.000 0.994 239 E CA 1.411 57.815 56.400 0.007 0.000 0.800 239 E CB 0.077 29.781 29.700 0.006 0.000 0.752 239 E HN 0.261 nan 8.360 nan 0.000 0.447 240 T N 0.510 115.044 114.554 -0.034 0.000 2.684 240 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 240 T C 2.041 176.707 174.700 -0.057 0.000 1.036 240 T CA 1.526 63.570 62.100 -0.094 0.000 1.148 240 T CB -0.190 68.621 68.868 -0.095 0.000 0.863 240 T HN -0.009 nan 8.240 nan 0.000 0.436 241 K N 1.358 121.754 120.400 -0.007 0.000 2.074 241 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 241 K C 2.937 179.540 176.600 0.005 0.000 1.048 241 K CA 1.358 57.651 56.287 0.010 0.000 0.926 241 K CB -0.979 31.534 32.500 0.022 0.000 0.713 241 K HN 0.455 nan 8.250 nan 0.000 0.444 242 S N 0.301 116.011 115.700 0.017 0.000 2.356 242 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 242 S C 2.060 176.732 174.600 0.120 0.000 1.032 242 S CA 1.425 59.653 58.200 0.047 0.000 1.005 242 S CB -0.271 62.970 63.200 0.069 0.000 0.867 242 S HN 0.428 nan 8.310 nan 0.000 0.449 243 R N 0.936 121.489 120.500 0.089 0.000 2.070 243 R HA -0.002 4.338 4.340 -0.000 0.000 0.233 243 R C 2.308 178.654 176.300 0.077 0.000 1.137 243 R CA 1.187 57.346 56.100 0.097 0.000 0.945 243 R CB -0.831 29.458 30.300 -0.018 0.000 0.845 243 R HN 0.340 nan 8.270 nan 0.000 0.430 244 L N 1.181 122.401 121.223 -0.005 0.000 2.129 244 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 244 L C 2.347 179.218 176.870 0.001 0.000 1.087 244 L CA 1.358 56.190 54.840 -0.013 0.000 0.757 244 L CB -0.455 41.595 42.059 -0.015 0.000 0.896 244 L HN 0.299 nan 8.230 nan 0.000 0.434 245 E N -0.681 119.500 120.200 -0.033 0.000 2.097 245 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 245 E C 2.081 178.558 176.600 -0.205 0.000 1.000 245 E CA 1.794 58.114 56.400 -0.133 0.000 0.804 245 E CB -0.195 29.365 29.700 -0.233 0.000 0.740 245 E HN 0.520 nan 8.360 nan 0.000 0.454 246 Y N 0.575 120.814 120.300 -0.102 0.000 2.163 246 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 246 Y C 2.257 178.057 175.900 -0.166 0.000 1.136 246 Y CA 0.866 58.866 58.100 -0.166 0.000 1.147 246 Y CB -0.303 38.002 38.460 -0.259 0.000 0.987 246 Y HN -0.013 nan 8.280 nan 0.000 0.509 247 L N -0.604 120.629 121.223 0.017 0.000 2.027 247 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 247 L C 2.204 179.102 176.870 0.047 0.000 1.074 247 L CA 1.354 56.186 54.840 -0.013 0.000 0.745 247 L CB -0.671 41.375 42.059 -0.022 0.000 0.898 247 L HN 0.240 nan 8.230 nan 0.000 0.433 248 I N -0.432 120.179 120.570 0.068 0.000 2.226 248 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 248 I C 2.882 179.088 176.117 0.148 0.000 1.100 248 I CA 1.151 62.558 61.300 0.178 0.000 1.374 248 I CB -0.308 37.825 38.000 0.220 0.000 1.057 248 I HN 0.228 nan 8.210 nan 0.000 0.413 249 R N 1.054 121.587 120.500 0.054 0.000 2.096 249 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 249 R C 2.313 178.633 176.300 0.033 0.000 1.127 249 R CA 1.342 57.453 56.100 0.020 0.000 0.968 249 R CB -0.120 30.154 30.300 -0.043 0.000 0.861 249 R HN 0.330 nan 8.270 nan 0.000 0.440 250 L N 0.571 121.816 121.223 0.037 0.000 2.056 250 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 250 L C 2.502 179.427 176.870 0.092 0.000 1.078 250 L CA 1.189 56.058 54.840 0.049 0.000 0.749 250 L CB -0.638 41.444 42.059 0.040 0.000 0.901 250 L HN 0.362 nan 8.230 nan 0.000 0.433 251 N N 0.703 119.495 118.700 0.154 0.000 2.223 251 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 251 N C 1.851 177.487 175.510 0.210 0.000 1.016 251 N CA 1.120 54.322 53.050 0.254 0.000 0.863 251 N CB 0.130 38.837 38.487 0.366 0.000 0.983 251 N HN 0.340 nan 8.380 nan 0.000 0.429 252 R N -0.108 120.477 120.500 0.142 0.000 2.236 252 R HA 0.028 4.368 4.340 -0.000 0.000 0.208 252 R C 1.178 177.475 176.300 -0.005 0.000 1.036 252 R CA 0.471 56.610 56.100 0.065 0.000 1.001 252 R CB 0.214 30.540 30.300 0.044 0.000 0.896 252 R HN -0.020 nan 8.270 nan 0.000 0.464 253 K N -0.130 120.262 120.400 -0.013 0.000 2.410 253 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 253 K C 0.643 177.159 176.600 -0.140 0.000 1.023 253 K CA 0.493 56.744 56.287 -0.061 0.000 1.149 253 K CB 0.636 33.117 32.500 -0.032 0.000 0.859 253 K HN 0.588 nan 8.250 nan 0.000 0.514 254 G N 1.882 110.554 108.800 -0.213 0.000 2.171 254 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 254 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 254 G C -0.383 174.302 174.900 -0.359 0.000 1.039 254 G CA -0.230 44.497 45.100 -0.621 0.000 0.759 254 G HN 0.288 nan 8.290 nan 0.000 0.501 255 K N 0.485 120.896 120.400 0.018 0.000 2.265 255 K HA 0.539 4.859 4.320 -0.000 0.000 0.267 255 K C 0.475 177.249 176.600 0.290 0.000 0.994 255 K CA -0.923 55.420 56.287 0.094 0.000 0.860 255 K CB 1.032 33.541 32.500 0.014 0.000 1.099 255 K HN 0.376 nan 8.250 nan 0.000 0.448 256 F N 1.527 121.727 119.950 0.417 0.000 2.418 256 F HA 0.478 5.005 4.527 -0.000 0.000 0.341 256 F C 0.075 175.968 175.800 0.155 0.000 1.120 256 F CA -1.026 57.135 58.000 0.267 0.000 1.232 256 F CB 0.385 39.468 39.000 0.139 0.000 1.175 256 F HN 0.153 nan 8.300 nan 0.000 0.569 257 I N 4.697 125.451 120.570 0.306 0.000 2.382 257 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 257 I C -0.581 175.597 176.117 0.102 0.000 1.002 257 I CA -0.874 60.524 61.300 0.164 0.000 1.135 257 I CB 1.209 39.271 38.000 0.104 0.000 1.288 257 I HN 0.667 nan 8.210 nan 0.000 0.448 258 L N 4.916 126.124 121.223 -0.025 0.000 2.275 258 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 258 L C 0.519 177.377 176.870 -0.020 0.000 1.046 258 L CA -0.256 54.364 54.840 -0.368 0.000 0.805 258 L CB 1.510 42.934 42.059 -1.058 0.000 1.193 258 L HN 0.607 nan 8.230 nan 0.000 0.426 259 S N 3.439 119.321 115.700 0.302 0.000 2.478 259 S HA 0.561 5.031 4.470 -0.000 0.000 0.312 259 S C -0.950 174.131 174.600 0.802 0.000 1.094 259 S CA -0.592 57.906 58.200 0.496 0.000 1.081 259 S CB 1.806 65.281 63.200 0.460 0.000 1.007 259 S HN 0.383 nan 8.310 nan 0.000 0.475 260 V N 4.436 124.728 119.914 0.630 0.000 2.407 260 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 260 V C -1.645 174.468 176.094 0.032 0.000 1.018 260 V CA -0.507 62.010 62.300 0.360 0.000 0.842 260 V CB 1.634 33.656 31.823 0.332 0.000 0.996 260 V HN 0.962 nan 8.190 nan 0.000 0.426 261 D N 5.007 125.246 120.400 -0.269 0.000 2.375 261 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 261 D C -0.799 175.239 176.300 -0.437 0.000 1.061 261 D CA 0.096 53.877 54.000 -0.365 0.000 0.834 261 D CB 1.526 41.971 40.800 -0.591 0.000 1.247 261 D HN 0.579 nan 8.370 nan 0.000 0.489 262 Y N 1.342 121.596 120.300 -0.077 0.000 2.830 262 Y HA 0.115 4.665 4.550 -0.000 0.000 0.371 262 Y C 1.679 177.512 175.900 -0.112 0.000 1.246 262 Y CA -0.443 57.618 58.100 -0.064 0.000 1.890 262 Y CB -0.125 38.348 38.460 0.021 0.000 1.995 262 Y HN 0.249 nan 8.280 nan 0.000 0.430 263 V N -3.467 116.358 119.914 -0.149 0.000 3.650 263 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 263 V C 0.323 176.327 176.094 -0.151 0.000 1.281 263 V CA 0.122 62.299 62.300 -0.205 0.000 1.120 263 V CB 0.262 31.827 31.823 -0.429 0.000 0.856 263 V HN 0.304 nan 8.190 nan 0.000 0.443 264 D N 2.657 122.987 120.400 -0.116 0.000 2.313 264 D HA 0.180 4.820 4.640 -0.000 0.000 0.239 264 D C 0.485 176.753 176.300 -0.053 0.000 1.142 264 D CA -0.150 53.791 54.000 -0.098 0.000 0.847 264 D CB 1.464 42.196 40.800 -0.113 0.000 1.082 264 D HN 0.538 nan 8.370 nan 0.000 0.480 265 D N 2.473 122.845 120.400 -0.047 0.000 2.328 265 D HA 0.167 4.806 4.640 -0.000 0.000 0.226 265 D C 1.466 177.752 176.300 -0.023 0.000 1.066 265 D CA 0.302 54.287 54.000 -0.025 0.000 0.861 265 D CB -0.045 40.744 40.800 -0.018 0.000 0.912 265 D HN 0.558 nan 8.370 nan 0.000 0.521 266 G N -0.089 108.692 108.800 -0.032 0.000 2.225 266 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 266 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 266 G C 0.522 175.408 174.900 -0.024 0.000 0.988 266 G CA 0.457 45.541 45.100 -0.026 0.000 0.625 266 G HN 0.867 nan 8.290 nan 0.000 0.527 267 S N 0.332 116.018 115.700 -0.023 0.000 2.669 267 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 267 S C 0.789 175.376 174.600 -0.021 0.000 1.225 267 S CA 0.508 58.699 58.200 -0.015 0.000 0.991 267 S CB 1.660 64.857 63.200 -0.006 0.000 0.987 267 S HN 0.589 nan 8.310 nan 0.000 0.552 268 D N -0.168 120.226 120.400 -0.010 0.000 2.358 268 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 268 D C 0.723 177.030 176.300 0.010 0.000 1.123 268 D CA -0.213 53.782 54.000 -0.009 0.000 0.833 268 D CB -0.653 40.147 40.800 -0.001 0.000 0.946 268 D HN 0.493 nan 8.370 nan 0.000 0.505 269 S N -0.922 114.788 115.700 0.018 0.000 2.593 269 S HA 0.156 4.626 4.470 -0.000 0.000 0.269 269 S C 0.990 175.642 174.600 0.086 0.000 1.334 269 S CA -0.826 57.411 58.200 0.062 0.000 1.015 269 S CB 0.668 63.902 63.200 0.058 0.000 0.912 269 S HN 0.111 nan 8.310 nan 0.000 0.541 270 F N 2.403 122.346 119.950 -0.011 0.000 2.069 270 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 270 F C 2.461 178.257 175.800 -0.006 0.000 1.113 270 F CA 2.390 60.385 58.000 -0.008 0.000 1.214 270 F CB -0.597 38.402 39.000 -0.002 0.000 0.978 270 F HN 0.929 nan 8.300 nan 0.000 0.474 271 E N -0.203 120.112 120.200 0.192 0.000 2.110 271 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 271 E C 1.912 178.490 176.600 -0.037 0.000 0.988 271 E CA 1.581 58.034 56.400 0.088 0.000 0.804 271 E CB -0.778 29.006 29.700 0.140 0.000 0.745 271 E HN 0.455 nan 8.360 nan 0.000 0.458 272 N N 0.605 119.282 118.700 -0.037 0.000 2.058 272 N HA -0.129 4.610 4.740 -0.000 0.000 0.191 272 N C 1.597 177.030 175.510 -0.130 0.000 1.037 272 N CA 1.725 54.730 53.050 -0.075 0.000 0.848 272 N CB -0.107 38.349 38.487 -0.052 0.000 1.021 272 N HN 0.193 nan 8.380 nan 0.000 0.422 273 I N 0.172 120.649 120.570 -0.156 0.000 2.493 273 I HA -0.081 4.089 4.170 -0.000 0.000 0.254 273 I C 1.848 177.814 176.117 -0.252 0.000 1.160 273 I CA 0.853 62.036 61.300 -0.195 0.000 1.445 273 I CB -1.173 36.715 38.000 -0.187 0.000 1.086 273 I HN 0.130 nan 8.210 nan 0.000 0.433 274 S N 0.214 115.717 115.700 -0.329 0.000 2.406 274 S HA -0.068 4.401 4.470 -0.000 0.000 0.224 274 S C 2.090 176.598 174.600 -0.152 0.000 1.030 274 S CA 0.507 58.517 58.200 -0.318 0.000 0.958 274 S CB -0.056 62.876 63.200 -0.448 0.000 0.811 274 S HN 0.379 nan 8.310 nan 0.000 0.489 275 R N 1.096 121.513 120.500 -0.138 0.000 2.081 275 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 275 R C 2.027 178.224 176.300 -0.170 0.000 1.131 275 R CA 1.339 57.344 56.100 -0.158 0.000 0.960 275 R CB -0.363 29.791 30.300 -0.244 0.000 0.856 275 R HN 0.359 nan 8.270 nan 0.000 0.436 276 I N 0.733 121.221 120.570 -0.138 0.000 2.202 276 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 276 I C 2.186 178.316 176.117 0.022 0.000 1.091 276 I CA 1.153 62.426 61.300 -0.045 0.000 1.368 276 I CB -0.183 37.749 38.000 -0.114 0.000 1.058 276 I HN 0.217 nan 8.210 nan 0.000 0.410 277 L N 0.273 121.447 121.223 -0.081 0.000 2.083 277 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 277 L C 2.188 179.074 176.870 0.026 0.000 1.083 277 L CA 1.712 56.513 54.840 -0.065 0.000 0.752 277 L CB -0.635 41.355 42.059 -0.114 0.000 0.899 277 L HN 0.309 nan 8.230 nan 0.000 0.433 278 D N -0.877 119.550 120.400 0.044 0.000 2.117 278 D HA -0.283 4.357 4.640 -0.000 0.000 0.198 278 D C 2.119 178.508 176.300 0.148 0.000 0.982 278 D CA 0.975 55.035 54.000 0.100 0.000 0.828 278 D CB -0.080 40.821 40.800 0.168 0.000 0.967 278 D HN 0.304 nan 8.370 nan 0.000 0.464 279 Y N -0.147 120.228 120.300 0.124 0.000 2.128 279 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 279 Y C 1.689 177.608 175.900 0.031 0.000 1.154 279 Y CA 1.649 59.825 58.100 0.126 0.000 1.149 279 Y CB -0.824 37.712 38.460 0.127 0.000 0.976 279 Y HN 0.060 nan 8.280 nan 0.000 0.505 280 Y N 1.210 121.311 120.300 -0.331 0.000 2.097 280 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 280 Y C 2.551 178.267 175.900 -0.307 0.000 1.152 280 Y CA 2.183 60.059 58.100 -0.373 0.000 1.136 280 Y CB -0.729 37.639 38.460 -0.154 0.000 0.975 280 Y HN 0.273 nan 8.280 nan 0.000 0.498 281 E N -0.133 120.034 120.200 -0.055 0.000 2.070 281 E HA -0.264 4.085 4.350 -0.000 0.000 0.197 281 E C 2.106 178.578 176.600 -0.213 0.000 1.004 281 E CA 1.731 58.075 56.400 -0.093 0.000 0.805 281 E CB -0.194 29.478 29.700 -0.047 0.000 0.744 281 E HN 0.449 nan 8.360 nan 0.000 0.451 282 K N 0.197 120.372 120.400 -0.374 0.000 2.097 282 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 282 K C 2.093 178.252 176.600 -0.734 0.000 1.049 282 K CA 1.028 56.925 56.287 -0.650 0.000 0.933 282 K CB -0.057 31.741 32.500 -1.170 0.000 0.717 282 K HN 0.062 nan 8.250 nan 0.000 0.442 283 A N 1.802 124.205 122.820 -0.695 0.000 1.854 283 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 283 A C 1.859 179.287 177.584 -0.261 0.000 1.192 283 A CA 1.327 53.166 52.037 -0.331 0.000 0.611 283 A CB -0.244 18.483 19.000 -0.455 0.000 0.832 283 A HN 0.134 nan 8.150 nan 0.000 0.442 284 K N -0.613 119.624 120.400 -0.273 0.000 2.147 284 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 284 K C 2.243 178.738 176.600 -0.174 0.000 1.049 284 K CA 1.461 57.639 56.287 -0.182 0.000 0.936 284 K CB -0.157 32.285 32.500 -0.097 0.000 0.722 284 K HN 0.445 nan 8.250 nan 0.000 0.446 285 R N 1.002 121.413 120.500 -0.150 0.000 2.193 285 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 285 R C 0.693 176.888 176.300 -0.176 0.000 1.110 285 R CA 1.148 57.216 56.100 -0.054 0.000 0.988 285 R CB 0.136 30.415 30.300 -0.035 0.000 0.871 285 R HN 0.132 nan 8.270 nan 0.000 0.458 286 N N -0.599 117.837 118.700 -0.441 0.000 2.338 286 N HA 0.103 4.842 4.740 -0.000 0.000 0.251 286 N C -0.139 174.551 175.510 -1.367 0.000 1.199 286 N CA 0.726 53.333 53.050 -0.738 0.000 0.879 286 N CB 1.597 39.989 38.487 -0.159 0.000 1.159 286 N HN 0.396 nan 8.380 nan 0.000 0.514 287 G N 0.766 108.568 108.800 -1.664 0.000 2.168 287 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.257 287 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.257 287 G C 0.145 174.858 174.900 -0.311 0.000 0.997 287 G CA 0.199 44.714 45.100 -0.975 0.000 0.708 287 G HN 0.405 nan 8.290 nan 0.000 0.520 288 C N 0.210 119.364 119.300 -0.244 0.000 2.376 288 C HA 0.698 5.158 4.460 -0.000 0.000 0.335 288 C C 0.865 175.835 174.990 -0.033 0.000 1.229 288 C CA -0.990 57.996 59.018 -0.054 0.000 1.867 288 C CB 0.910 28.677 27.740 0.044 0.000 2.319 288 C HN 0.411 nan 8.230 nan 0.000 0.515 289 I N 5.786 126.381 120.570 0.042 0.000 2.301 289 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 289 I C -1.985 174.283 176.117 0.251 0.000 1.046 289 I CA -1.290 60.067 61.300 0.095 0.000 1.282 289 I CB 0.922 38.991 38.000 0.116 0.000 1.409 289 I HN 0.416 nan 8.210 nan 0.000 0.484 290 P HA 0.171 nan 4.420 nan 0.000 0.286 290 P C -1.547 175.901 177.300 0.247 0.000 1.261 290 P CA -0.424 62.680 63.100 0.007 0.000 0.821 290 P CB 1.180 32.337 31.700 -0.906 0.000 1.013 291 Y N 1.734 122.192 120.300 0.263 0.000 2.329 291 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 291 Y C -0.923 175.071 175.900 0.156 0.000 0.992 291 Y CA -1.085 57.011 58.100 -0.007 0.000 1.151 291 Y CB 1.364 39.384 38.460 -0.734 0.000 1.150 291 Y HN 0.519 nan 8.280 nan 0.000 0.450 292 A N 5.317 128.056 122.820 -0.134 0.000 2.376 292 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 292 A C -0.088 177.118 177.584 -0.629 0.000 1.271 292 A CA 0.175 52.073 52.037 -0.231 0.000 0.926 292 A CB -0.765 18.255 19.000 0.033 0.000 1.141 292 A HN 0.971 nan 8.150 nan 0.000 0.539 293 A N 3.568 126.059 122.820 -0.549 0.000 2.279 293 A HA 0.664 4.984 4.320 -0.000 0.000 0.303 293 A C 0.541 178.044 177.584 -0.135 0.000 1.108 293 A CA -0.760 51.035 52.037 -0.404 0.000 0.830 293 A CB 0.401 19.151 19.000 -0.417 0.000 1.106 293 A HN 0.769 nan 8.150 nan 0.000 0.493 294 R N 1.099 121.592 120.500 -0.012 0.000 2.590 294 R HA 0.081 4.420 4.340 -0.000 0.000 0.274 294 R C 1.419 177.802 176.300 0.139 0.000 1.061 294 R CA 0.745 56.866 56.100 0.034 0.000 1.081 294 R CB 0.707 31.020 30.300 0.023 0.000 0.984 294 R HN 0.937 nan 8.270 nan 0.000 0.448 295 S N 0.367 116.113 115.700 0.077 0.000 2.547 295 S HA -0.130 4.339 4.470 -0.000 0.000 0.235 295 S C 0.884 175.499 174.600 0.026 0.000 0.980 295 S CA 1.021 59.270 58.200 0.082 0.000 0.941 295 S CB -0.117 63.104 63.200 0.036 0.000 0.763 295 S HN 0.647 nan 8.310 nan 0.000 0.532 296 D N 1.532 121.941 120.400 0.016 0.000 2.349 296 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 296 D C 1.146 177.416 176.300 -0.050 0.000 1.029 296 D CA 0.157 54.141 54.000 -0.027 0.000 0.879 296 D CB -0.753 40.035 40.800 -0.020 0.000 0.906 296 D HN 0.512 nan 8.370 nan 0.000 0.528 297 L N -1.333 119.864 121.223 -0.043 0.000 5.051 297 L HA -0.238 4.102 4.340 -0.000 0.000 0.432 297 L C 1.035 177.931 176.870 0.043 0.000 1.055 297 L CA 0.970 55.733 54.840 -0.129 0.000 1.095 297 L CB -1.498 40.435 42.059 -0.210 0.000 1.957 297 L HN 0.098 nan 8.230 nan 0.000 0.727 298 E N 0.787 121.011 120.200 0.041 0.000 2.208 298 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 298 E C 1.440 178.031 176.600 -0.014 0.000 0.988 298 E CA 0.623 57.037 56.400 0.023 0.000 0.828 298 E CB 0.064 29.764 29.700 0.000 0.000 0.763 298 E HN 0.621 nan 8.360 nan 0.000 0.478 299 L N 1.833 123.058 121.223 0.002 0.000 3.742 299 L HA -0.238 4.101 4.340 -0.000 0.000 0.431 299 L C 0.095 176.907 176.870 -0.096 0.000 1.220 299 L CA 0.685 55.474 54.840 -0.085 0.000 0.863 299 L CB -1.357 40.529 42.059 -0.289 0.000 1.751 299 L HN 0.178 nan 8.230 nan 0.000 0.922 300 D N -1.719 118.655 120.400 -0.044 0.000 2.440 300 D HA 0.207 4.847 4.640 -0.000 0.000 0.216 300 D C 0.421 176.708 176.300 -0.020 0.000 1.150 300 D CA 0.138 54.116 54.000 -0.038 0.000 0.832 300 D CB 0.595 41.377 40.800 -0.030 0.000 0.992 300 D HN 0.691 nan 8.370 nan 0.000 0.502 304 V N 4.151 124.152 119.914 0.144 0.000 2.439 304 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 304 V C 0.375 176.486 176.094 0.029 0.000 1.039 304 V CA -0.374 61.997 62.300 0.118 0.000 0.913 304 V CB 1.179 33.052 31.823 0.084 0.000 0.983 304 V HN 0.489 nan 8.190 nan 0.000 0.460 305 I N 3.612 124.180 120.570 -0.003 0.000 2.420 305 I HA 0.315 4.485 4.170 -0.000 0.000 0.282 305 I C 0.395 176.469 176.117 -0.071 0.000 1.019 305 I CA -0.339 60.928 61.300 -0.055 0.000 1.130 305 I CB 1.468 39.408 38.000 -0.100 0.000 1.262 305 I HN 0.637 nan 8.210 nan 0.000 0.454 306 E N 5.102 125.266 120.200 -0.060 0.000 2.558 306 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 306 E C 1.272 177.827 176.600 -0.075 0.000 0.968 306 E CA 1.275 57.640 56.400 -0.058 0.000 0.939 306 E CB 0.409 30.083 29.700 -0.043 0.000 0.921 306 E HN 0.940 nan 8.360 nan 0.000 0.477 307 G N 3.850 112.607 108.800 -0.073 0.000 2.267 307 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 307 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 307 G C 0.760 175.596 174.900 -0.106 0.000 0.998 307 G CA 0.567 45.620 45.100 -0.078 0.000 0.620 307 G HN 0.604 nan 8.290 nan 0.000 0.529 308 I N -1.051 119.434 120.570 -0.142 0.000 3.873 308 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 308 I C 0.848 176.856 176.117 -0.181 0.000 1.186 308 I CA 0.401 61.556 61.300 -0.242 0.000 1.362 308 I CB 0.775 38.538 38.000 -0.395 0.000 1.432 308 I HN 0.169 nan 8.210 nan 0.000 0.454 309 Q N 3.032 122.772 119.800 -0.100 0.000 2.294 309 Q HA 0.375 4.715 4.340 -0.000 0.000 0.264 309 Q C -2.625 173.360 176.000 -0.024 0.000 0.992 309 Q CA -2.024 53.808 55.803 0.049 0.000 0.747 309 Q CB 2.534 31.350 28.738 0.131 0.000 1.262 309 Q HN -0.091 nan 8.270 nan 0.000 0.452 310 P HA 0.182 nan 4.420 nan 0.000 0.271 310 P C -2.624 174.629 177.300 -0.078 0.000 1.233 310 P CA -1.135 61.821 63.100 -0.240 0.000 0.789 310 P CB -0.137 31.174 31.700 -0.648 0.000 0.951 311 P HA 0.140 nan 4.420 nan 0.000 0.274 311 P C -1.207 176.084 177.300 -0.016 0.000 1.237 311 P CA -0.539 62.578 63.100 0.028 0.000 0.793 311 P CB 0.634 32.391 31.700 0.095 0.000 0.977 312 E N 0.000 120.189 120.200 -0.019 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 312 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440