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 2a5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 G N 0.221 109.072 108.800 0.085 0.000 2.629 2 G HA2 0.281 4.289 3.960 0.081 0.000 0.686 2 G HA3 0.281 4.289 3.960 0.081 0.000 0.686 2 G C -1.694 173.317 174.900 0.184 0.000 1.232 2 G CA -0.580 44.583 45.100 0.105 0.000 0.803 2 G HN 1.191 nan 8.290 nan 0.000 0.638 3 F N 1.613 121.557 119.950 -0.009 0.000 2.630 3 F HA 0.772 5.346 4.527 0.079 0.000 0.325 3 F C -0.220 175.602 175.800 0.037 0.000 1.184 3 F CA -0.822 57.155 58.000 -0.037 0.000 1.011 3 F CB 1.627 40.556 39.000 -0.118 0.000 1.268 3 F HN 0.630 nan 8.300 nan 0.000 0.480 4 R N 3.990 124.289 120.500 -0.336 0.000 2.698 4 R HA 0.369 4.758 4.340 0.081 0.000 0.275 4 R C -1.065 175.203 176.300 -0.054 0.000 1.001 4 R CA -1.132 54.921 56.100 -0.078 0.000 0.896 4 R CB 2.639 32.894 30.300 -0.075 0.000 1.218 4 R HN 0.529 nan 8.270 nan 0.000 0.462 5 K N 3.660 124.125 120.400 0.109 0.000 2.416 5 K HA 0.204 4.572 4.320 0.081 0.000 0.283 5 K C 0.399 176.938 176.600 -0.101 0.000 1.037 5 K CA 0.261 56.539 56.287 -0.015 0.000 0.995 5 K CB 0.574 32.972 32.500 -0.171 0.000 0.938 5 K HN 0.567 nan 8.250 nan 0.000 0.475 6 M N -0.122 119.383 119.600 -0.158 0.000 2.501 6 M HA 0.625 5.153 4.480 0.081 0.000 0.293 6 M C -0.989 175.148 176.300 -0.271 0.000 1.192 6 M CA -0.929 54.259 55.300 -0.188 0.000 0.886 6 M CB 2.273 34.761 32.600 -0.187 0.000 1.710 6 M HN 0.386 nan 8.290 nan 0.000 0.457 7 A N 1.811 124.494 122.820 -0.228 0.000 2.269 7 A HA 0.845 5.214 4.320 0.081 0.000 0.319 7 A C -0.983 176.442 177.584 -0.265 0.000 1.110 7 A CA -0.565 51.318 52.037 -0.257 0.000 0.847 7 A CB 0.499 19.413 19.000 -0.143 0.000 1.161 7 A HN 0.726 nan 8.150 nan 0.000 0.497 8 F N 0.849 120.739 119.950 -0.099 0.000 2.450 8 F HA 0.357 4.931 4.527 0.079 0.000 0.339 8 F C -1.583 174.289 175.800 0.120 0.000 1.146 8 F CA -1.533 56.479 58.000 0.021 0.000 1.267 8 F CB 0.235 39.278 39.000 0.071 0.000 1.178 8 F HN 0.281 nan 8.300 nan 0.000 0.585 9 P HA 0.059 nan 4.420 nan 0.000 0.271 9 P C -0.027 177.429 177.300 0.259 0.000 1.216 9 P CA -0.049 63.178 63.100 0.211 0.000 0.776 9 P CB 0.785 32.569 31.700 0.141 0.000 0.881 10 S N 0.532 116.353 115.700 0.201 0.000 2.540 10 S HA 0.111 4.629 4.470 0.081 0.000 0.218 10 S C 1.888 176.497 174.600 0.013 0.000 0.977 10 S CA 0.333 58.639 58.200 0.176 0.000 0.918 10 S CB -0.666 62.662 63.200 0.214 0.000 0.806 10 S HN 0.487 nan 8.310 nan 0.000 0.496 11 G N 2.376 111.193 108.800 0.027 0.000 2.422 11 G HA2 -0.133 3.875 3.960 0.081 0.000 0.218 11 G HA3 -0.133 3.875 3.960 0.081 0.000 0.218 11 G C 1.475 176.351 174.900 -0.040 0.000 1.146 11 G CA 0.531 45.632 45.100 0.001 0.000 0.769 11 G HN 0.534 nan 8.290 nan 0.000 0.547 12 K N -0.292 120.066 120.400 -0.070 0.000 2.148 12 K HA 0.038 4.406 4.320 0.081 0.000 0.204 12 K C 2.446 178.976 176.600 -0.117 0.000 1.050 12 K CA 0.768 57.002 56.287 -0.087 0.000 0.942 12 K CB -0.007 32.432 32.500 -0.101 0.000 0.724 12 K HN 0.239 nan 8.250 nan 0.000 0.446 13 V N 1.192 120.975 119.914 -0.219 0.000 2.788 13 V HA -0.124 4.045 4.120 0.081 0.000 0.251 13 V C 1.644 177.690 176.094 -0.080 0.000 1.068 13 V CA 1.331 63.511 62.300 -0.200 0.000 1.090 13 V CB -0.245 31.206 31.823 -0.619 0.000 0.710 13 V HN 0.281 nan 8.190 nan 0.000 0.467 14 E N 1.080 121.245 120.200 -0.058 0.000 2.118 14 E HA -0.166 4.233 4.350 0.081 0.000 0.195 14 E C 2.165 178.774 176.600 0.014 0.000 0.992 14 E CA 1.302 57.703 56.400 0.001 0.000 0.804 14 E CB -0.386 29.325 29.700 0.018 0.000 0.741 14 E HN 0.624 nan 8.360 nan 0.000 0.458 15 G N -0.242 108.554 108.800 -0.007 0.000 2.882 15 G HA2 -0.137 3.872 3.960 0.081 0.000 0.206 15 G HA3 -0.137 3.872 3.960 0.081 0.000 0.206 15 G C 0.992 175.881 174.900 -0.017 0.000 1.155 15 G CA 0.170 45.265 45.100 -0.008 0.000 0.800 15 G HN 0.268 nan 8.290 nan 0.000 0.524 16 C N 0.207 119.509 119.300 0.003 0.000 3.183 16 C HA 0.457 4.965 4.460 0.081 0.000 0.285 16 C C 0.400 175.446 174.990 0.095 0.000 1.313 16 C CA -0.739 58.288 59.018 0.016 0.000 1.711 16 C CB -0.668 27.049 27.740 -0.038 0.000 2.135 16 C HN 0.246 nan 8.230 nan 0.000 0.651 17 M N 2.174 121.828 119.600 0.091 0.000 2.209 17 M HA 0.533 5.061 4.480 0.081 0.000 0.355 17 M C -0.095 176.268 176.300 0.104 0.000 1.171 17 M CA -0.051 55.294 55.300 0.077 0.000 1.069 17 M CB 0.933 33.564 32.600 0.051 0.000 1.622 17 M HN 0.193 nan 8.290 nan 0.000 0.459 18 V N 1.492 121.447 119.914 0.069 0.000 3.156 18 V HA 0.713 4.882 4.120 0.081 0.000 0.311 18 V C -1.096 174.990 176.094 -0.014 0.000 1.208 18 V CA -0.958 61.358 62.300 0.025 0.000 1.063 18 V CB 2.157 33.968 31.823 -0.020 0.000 1.098 18 V HN 0.872 nan 8.190 nan 0.000 0.452 19 Q N 0.453 120.233 119.800 -0.033 0.000 2.333 19 Q HA 0.747 5.135 4.340 0.081 0.000 0.267 19 Q C -1.842 174.127 176.000 -0.053 0.000 1.012 19 Q CA -0.648 55.136 55.803 -0.032 0.000 0.824 19 Q CB 2.176 30.907 28.738 -0.012 0.000 1.290 19 Q HN 0.807 nan 8.270 nan 0.000 0.449 20 V N 3.324 123.210 119.914 -0.048 0.000 2.448 20 V HA 0.497 4.666 4.120 0.081 0.000 0.295 20 V C -0.542 175.548 176.094 -0.007 0.000 1.025 20 V CA -0.563 61.718 62.300 -0.032 0.000 0.859 20 V CB 1.895 33.689 31.823 -0.048 0.000 0.988 20 V HN 0.861 nan 8.190 nan 0.000 0.431 21 T N 3.437 117.997 114.554 0.010 0.000 2.812 21 T HA 0.396 4.795 4.350 0.081 0.000 0.282 21 T C -0.800 173.886 174.700 -0.023 0.000 0.990 21 T CA -0.328 61.768 62.100 -0.005 0.000 0.960 21 T CB 1.294 70.151 68.868 -0.018 0.000 0.948 21 T HN 0.742 nan 8.240 nan 0.000 0.438 22 C N 4.041 123.304 119.300 -0.061 0.000 2.455 22 C HA 0.741 5.250 4.460 0.081 0.000 0.321 22 C C 1.199 176.109 174.990 -0.133 0.000 1.102 22 C CA 0.861 59.771 59.018 -0.180 0.000 1.413 22 C CB -1.227 26.375 27.740 -0.231 0.000 1.952 22 C HN 1.272 nan 8.230 nan 0.000 0.428 23 G N 4.970 113.687 108.800 -0.139 0.000 2.536 23 G HA2 -0.281 3.728 3.960 0.081 0.000 0.277 23 G HA3 -0.281 3.728 3.960 0.081 0.000 0.277 23 G C 0.872 175.737 174.900 -0.057 0.000 1.155 23 G CA 1.006 46.049 45.100 -0.095 0.000 0.960 23 G HN 1.563 nan 8.290 nan 0.000 0.544 24 T N -1.681 112.850 114.554 -0.038 0.000 3.086 24 T HA 0.473 4.872 4.350 0.081 0.000 0.250 24 T C 0.841 175.537 174.700 -0.005 0.000 1.074 24 T CA 1.413 63.501 62.100 -0.019 0.000 0.988 24 T CB 0.191 69.052 68.868 -0.011 0.000 0.988 24 T HN 0.768 nan 8.240 nan 0.000 0.530 25 T N 2.933 117.482 114.554 -0.008 0.000 2.806 25 T HA 0.508 4.907 4.350 0.081 0.000 0.290 25 T C -0.437 174.264 174.700 0.002 0.000 0.966 25 T CA -0.211 61.894 62.100 0.009 0.000 1.060 25 T CB 1.345 70.226 68.868 0.023 0.000 0.927 25 T HN 0.195 nan 8.240 nan 0.000 0.485 26 T N 4.846 119.407 114.554 0.012 0.000 2.824 26 T HA 0.697 5.096 4.350 0.081 0.000 0.282 26 T C -0.850 173.852 174.700 0.003 0.000 0.993 26 T CA -0.717 61.387 62.100 0.006 0.000 0.967 26 T CB 0.833 69.711 68.868 0.017 0.000 0.960 26 T HN 0.486 nan 8.240 nan 0.000 0.441 27 L N 0.778 121.985 121.223 -0.027 0.000 2.801 27 L HA 0.719 5.108 4.340 0.081 0.000 0.264 27 L C -0.888 175.937 176.870 -0.074 0.000 1.086 27 L CA -1.163 53.644 54.840 -0.056 0.000 0.920 27 L CB 0.640 42.636 42.059 -0.106 0.000 1.529 27 L HN 0.270 nan 8.230 nan 0.000 0.399 28 N N -0.235 118.403 118.700 -0.102 0.000 2.524 28 N HA 0.727 5.516 4.740 0.081 0.000 0.283 28 N C -0.324 175.123 175.510 -0.105 0.000 1.142 28 N CA 0.333 53.331 53.050 -0.088 0.000 0.984 28 N CB 1.834 40.261 38.487 -0.100 0.000 1.155 28 N HN 1.027 nan 8.380 nan 0.000 0.467 29 G N -0.259 108.497 108.800 -0.073 0.000 2.949 29 G HA2 0.629 4.638 3.960 0.081 0.000 0.285 29 G HA3 0.629 4.638 3.960 0.081 0.000 0.285 29 G C -1.702 173.182 174.900 -0.028 0.000 1.395 29 G CA -0.341 44.715 45.100 -0.073 0.000 0.901 29 G HN 0.395 nan 8.290 nan 0.000 0.519 30 L N -0.177 121.048 121.223 0.003 0.000 2.441 30 L HA 0.693 5.082 4.340 0.081 0.000 0.270 30 L C -1.988 174.976 176.870 0.158 0.000 0.973 30 L CA -0.707 54.133 54.840 -0.000 0.000 0.842 30 L CB 1.738 43.683 42.059 -0.190 0.000 1.239 30 L HN 0.609 nan 8.230 nan 0.000 0.406 31 W N 7.642 128.899 121.300 -0.071 0.000 2.376 31 W HA 0.733 5.442 4.660 0.080 0.000 0.312 31 W C -2.004 174.471 176.519 -0.074 0.000 1.060 31 W CA -1.323 55.993 57.345 -0.048 0.000 1.221 31 W CB 1.076 30.506 29.460 -0.050 0.000 1.281 31 W HN 0.426 nan 8.180 nan 0.000 0.456 32 L N 8.450 129.681 121.223 0.013 0.000 2.541 32 L HA 0.203 4.592 4.340 0.081 0.000 0.266 32 L C -0.070 176.767 176.870 -0.055 0.000 0.966 32 L CA -0.594 54.118 54.840 -0.212 0.000 0.871 32 L CB 1.657 43.456 42.059 -0.433 0.000 1.232 32 L HN 0.544 nan 8.230 nan 0.000 0.408 33 D N 1.457 121.771 120.400 -0.144 0.000 3.624 33 D HA -0.232 4.457 4.640 0.081 0.000 0.176 33 D C 0.108 176.440 176.300 0.053 0.000 1.162 33 D CA 1.801 55.784 54.000 -0.028 0.000 1.089 33 D CB -0.146 40.709 40.800 0.091 0.000 0.579 33 D HN 0.899 nan 8.370 nan 0.000 0.658 34 D N 0.921 121.403 120.400 0.135 0.000 2.889 34 D HA 0.233 4.922 4.640 0.081 0.000 0.243 34 D C -0.489 175.917 176.300 0.177 0.000 1.270 34 D CA 0.101 54.236 54.000 0.225 0.000 0.838 34 D CB -0.180 40.700 40.800 0.134 0.000 1.040 34 D HN 0.137 nan 8.370 nan 0.000 0.480 35 T N -0.670 114.005 114.554 0.201 0.000 2.912 35 T HA 0.440 4.839 4.350 0.081 0.000 0.299 35 T C -0.691 174.002 174.700 -0.010 0.000 1.052 35 T CA -0.625 61.461 62.100 -0.022 0.000 0.996 35 T CB 2.329 71.089 68.868 -0.179 0.000 1.070 35 T HN -0.096 nan 8.240 nan 0.000 0.465 36 V N 3.221 123.012 119.914 -0.204 0.000 2.459 36 V HA 0.506 4.675 4.120 0.081 0.000 0.295 36 V C -1.253 174.625 176.094 -0.360 0.000 1.029 36 V CA -0.792 61.410 62.300 -0.165 0.000 0.874 36 V CB 1.104 32.813 31.823 -0.191 0.000 0.985 36 V HN 0.817 nan 8.190 nan 0.000 0.438 37 Y N 3.536 123.766 120.300 -0.118 0.000 2.360 37 Y HA 0.697 5.298 4.550 0.085 0.000 0.337 37 Y C 0.387 176.163 175.900 -0.206 0.000 1.039 37 Y CA -0.531 57.468 58.100 -0.167 0.000 1.109 37 Y CB 1.838 40.176 38.460 -0.203 0.000 1.201 37 Y HN 0.892 nan 8.280 nan 0.000 0.458 38 C N 1.433 120.668 119.300 -0.109 0.000 3.311 38 C HA 0.644 5.153 4.460 0.081 0.000 0.325 38 C C -3.123 171.711 174.990 -0.260 0.000 1.352 38 C CA -2.696 56.204 59.018 -0.196 0.000 1.308 38 C CB 1.697 29.318 27.740 -0.198 0.000 1.619 38 C HN 0.493 nan 8.230 nan 0.000 0.469 39 P HA 0.259 nan 4.420 nan 0.000 0.268 39 P C 0.707 177.781 177.300 -0.377 0.000 1.204 39 P CA -0.006 62.785 63.100 -0.515 0.000 0.768 39 P CB 0.487 31.573 31.700 -1.025 0.000 0.842 40 R N 4.161 124.532 120.500 -0.215 0.000 2.189 40 R HA -0.142 4.246 4.340 0.081 0.000 0.223 40 R C 1.644 177.919 176.300 -0.042 0.000 1.092 40 R CA 1.158 57.147 56.100 -0.185 0.000 0.989 40 R CB -1.015 29.079 30.300 -0.343 0.000 0.876 40 R HN 0.610 nan 8.270 nan 0.000 0.457 41 H N 0.288 119.371 119.070 0.022 0.000 2.568 41 H HA -0.013 4.591 4.556 0.080 0.000 0.281 41 H C 1.612 177.019 175.328 0.132 0.000 1.028 41 H CA 0.876 57.052 56.048 0.213 0.000 1.199 41 H CB -0.190 29.692 29.762 0.200 0.000 1.352 41 H HN 0.150 nan 8.280 nan 0.000 0.605 42 V N 2.445 122.289 119.914 -0.118 0.000 2.688 42 V HA -0.208 3.961 4.120 0.081 0.000 0.256 42 V C 2.366 178.503 176.094 0.072 0.000 1.084 42 V CA 1.650 63.933 62.300 -0.029 0.000 1.103 42 V CB -0.635 31.155 31.823 -0.055 0.000 0.688 42 V HN 0.666 nan 8.190 nan 0.000 0.480 43 I N -2.916 117.740 120.570 0.143 0.000 3.728 43 I HA 0.163 4.381 4.170 0.081 0.000 0.307 43 I C 1.097 177.265 176.117 0.086 0.000 1.276 43 I CA -0.375 60.989 61.300 0.108 0.000 1.285 43 I CB -0.819 37.263 38.000 0.136 0.000 1.038 43 I HN 0.107 nan 8.210 nan 0.000 0.445 44 C N 2.790 122.172 119.300 0.136 0.000 2.703 44 C HA 0.353 4.862 4.460 0.081 0.000 0.411 44 C C 1.291 176.298 174.990 0.029 0.000 1.290 44 C CA 0.077 59.133 59.018 0.064 0.000 2.054 44 C CB 0.265 28.074 27.740 0.116 0.000 2.732 44 C HN 0.624 nan 8.230 nan 0.000 0.650 45 T N -0.395 114.157 114.554 -0.004 0.000 2.942 45 T HA 0.588 4.987 4.350 0.081 0.000 0.289 45 T C 0.868 175.566 174.700 -0.004 0.000 1.044 45 T CA -0.138 61.958 62.100 -0.008 0.000 1.023 45 T CB 1.522 70.376 68.868 -0.024 0.000 1.123 45 T HN 0.753 nan 8.240 nan 0.000 0.512 46 A N 0.996 123.815 122.820 -0.002 0.000 1.917 46 A HA -0.157 4.212 4.320 0.081 0.000 0.219 46 A C 2.181 179.762 177.584 -0.005 0.000 1.182 46 A CA 1.877 53.915 52.037 0.002 0.000 0.633 46 A CB -0.882 18.118 19.000 0.001 0.000 0.819 46 A HN 0.974 nan 8.150 nan 0.000 0.448 47 E N -0.529 119.664 120.200 -0.012 0.000 2.358 47 E HA -0.107 4.292 4.350 0.081 0.000 0.195 47 E C -0.574 176.013 176.600 -0.022 0.000 1.010 47 E CA 1.085 57.476 56.400 -0.015 0.000 0.856 47 E CB -0.131 29.559 29.700 -0.017 0.000 0.795 47 E HN 0.385 nan 8.360 nan 0.000 0.504 48 D N 0.215 120.598 120.400 -0.029 0.000 2.441 48 D HA 0.278 4.967 4.640 0.081 0.000 0.287 48 D C 0.035 176.307 176.300 -0.046 0.000 1.198 48 D CA -0.239 53.735 54.000 -0.042 0.000 0.894 48 D CB 0.302 41.067 40.800 -0.058 0.000 1.070 48 D HN -0.003 nan 8.370 nan 0.000 0.499 49 M N 1.259 120.843 119.600 -0.027 0.000 2.382 49 M HA 0.187 4.716 4.480 0.081 0.000 0.247 49 M C 1.553 177.843 176.300 -0.016 0.000 1.104 49 M CA -0.047 55.244 55.300 -0.016 0.000 1.030 49 M CB 0.944 33.544 32.600 -0.001 0.000 1.424 49 M HN 0.325 nan 8.290 nan 0.000 0.486 50 L N 0.339 121.548 121.223 -0.023 0.000 2.102 50 L HA -0.000 4.389 4.340 0.081 0.000 0.202 50 L C 0.224 177.081 176.870 -0.023 0.000 1.076 50 L CA 1.188 56.017 54.840 -0.017 0.000 0.761 50 L CB 0.279 42.329 42.059 -0.016 0.000 0.921 50 L HN 0.309 nan 8.230 nan 0.000 0.444 51 N N -0.123 118.551 118.700 -0.044 0.000 2.646 51 N HA 0.241 5.030 4.740 0.081 0.000 0.303 51 N C -2.507 172.936 175.510 -0.111 0.000 1.921 51 N CA -0.902 52.116 53.050 -0.054 0.000 0.872 51 N CB 0.549 39.012 38.487 -0.041 0.000 1.327 51 N HN 0.172 nan 8.380 nan 0.000 0.492 52 P HA 0.043 nan 4.420 nan 0.000 0.269 52 P C -0.272 176.809 177.300 -0.365 0.000 1.209 52 P CA -0.043 62.846 63.100 -0.353 0.000 0.776 52 P CB 1.090 32.399 31.700 -0.652 0.000 0.876 53 N N 2.150 120.687 118.700 -0.271 0.000 2.501 53 N HA 0.086 4.875 4.740 0.081 0.000 0.245 53 N C 0.460 175.884 175.510 -0.144 0.000 0.974 53 N CA -0.324 52.639 53.050 -0.146 0.000 0.941 53 N CB 0.311 38.762 38.487 -0.060 0.000 1.122 53 N HN 0.261 nan 8.380 nan 0.000 0.507 54 Y N 1.760 122.081 120.300 0.036 0.000 2.263 54 Y HA -0.122 4.478 4.550 0.083 0.000 0.292 54 Y C 2.206 178.130 175.900 0.041 0.000 1.130 54 Y CA 0.996 59.122 58.100 0.044 0.000 1.179 54 Y CB 0.330 38.823 38.460 0.056 0.000 0.998 54 Y HN 0.575 nan 8.280 nan 0.000 0.532 55 E N 0.168 120.475 120.200 0.178 0.000 2.110 55 E HA -0.259 4.140 4.350 0.081 0.000 0.193 55 E C 1.174 177.822 176.600 0.080 0.000 0.988 55 E CA 1.713 58.183 56.400 0.116 0.000 0.804 55 E CB -0.563 29.188 29.700 0.085 0.000 0.745 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 D N 0.461 120.891 120.400 0.049 0.000 2.194 56 D HA 0.016 4.704 4.640 0.081 0.000 0.204 56 D C 2.121 178.429 176.300 0.013 0.000 0.964 56 D CA 0.350 54.363 54.000 0.022 0.000 0.846 56 D CB 0.052 40.852 40.800 -0.001 0.000 0.962 56 D HN 0.077 nan 8.370 nan 0.000 0.490 57 L N -0.066 121.163 121.223 0.010 0.000 2.156 57 L HA -0.057 4.332 4.340 0.081 0.000 0.208 57 L C 2.037 178.930 176.870 0.039 0.000 1.095 57 L CA 0.276 55.117 54.840 0.002 0.000 0.770 57 L CB -0.147 41.901 42.059 -0.019 0.000 0.914 57 L HN 0.212 nan 8.230 nan 0.000 0.439 58 L N -0.465 120.812 121.223 0.090 0.000 2.127 58 L HA -0.095 4.294 4.340 0.081 0.000 0.203 58 L C 2.198 179.128 176.870 0.100 0.000 1.080 58 L CA 1.354 56.264 54.840 0.116 0.000 0.768 58 L CB -0.320 41.842 42.059 0.171 0.000 0.924 58 L HN 0.046 nan 8.230 nan 0.000 0.444 59 I N 0.171 120.792 120.570 0.085 0.000 2.335 59 I HA -0.269 3.950 4.170 0.081 0.000 0.251 59 I C 2.336 178.479 176.117 0.044 0.000 1.129 59 I CA 1.406 62.752 61.300 0.075 0.000 1.402 59 I CB -0.395 37.638 38.000 0.055 0.000 1.069 59 I HN 0.279 nan 8.210 nan 0.000 0.424 60 R N 0.267 120.775 120.500 0.013 0.000 2.357 60 R HA -0.014 4.374 4.340 0.081 0.000 0.202 60 R C 0.216 176.476 176.300 -0.066 0.000 1.047 60 R CA 0.335 56.422 56.100 -0.023 0.000 1.034 60 R CB -0.382 29.897 30.300 -0.035 0.000 0.875 60 R HN 0.120 nan 8.270 nan 0.000 0.473 61 K N 1.498 121.857 120.400 -0.068 0.000 2.130 61 K HA 0.210 4.578 4.320 0.081 0.000 0.268 61 K C 0.308 176.813 176.600 -0.159 0.000 0.983 61 K CA -0.281 55.895 56.287 -0.185 0.000 0.893 61 K CB 1.824 34.199 32.500 -0.208 0.000 1.066 61 K HN 0.032 nan 8.250 nan 0.000 0.450 62 S N 0.811 116.347 115.700 -0.273 0.000 2.786 62 S HA 0.322 4.841 4.470 0.081 0.000 0.307 62 S C 0.853 175.385 174.600 -0.112 0.000 1.121 62 S CA -0.640 57.461 58.200 -0.165 0.000 0.975 62 S CB 0.869 63.869 63.200 -0.333 0.000 1.220 62 S HN 0.429 nan 8.310 nan 0.000 0.550 63 N N 1.773 120.570 118.700 0.162 0.000 2.104 63 N HA -0.144 4.645 4.740 0.081 0.000 0.190 63 N C 1.549 177.188 175.510 0.214 0.000 1.024 63 N CA 1.840 55.063 53.050 0.288 0.000 0.853 63 N CB -0.867 37.798 38.487 0.298 0.000 1.008 63 N HN 0.860 nan 8.380 nan 0.000 0.424 64 H N -1.087 118.021 119.070 0.064 0.000 2.556 64 H HA 0.295 4.900 4.556 0.081 0.000 0.268 64 H C 1.154 176.441 175.328 -0.069 0.000 0.996 64 H CA 0.308 56.360 56.048 0.007 0.000 1.157 64 H CB -0.371 29.388 29.762 -0.005 0.000 1.355 64 H HN -0.013 nan 8.280 nan 0.000 0.597 65 S N 0.213 115.694 115.700 -0.365 0.000 2.481 65 S HA 0.035 4.554 4.470 0.081 0.000 0.231 65 S C 0.043 174.289 174.600 -0.590 0.000 0.996 65 S CA 0.346 58.244 58.200 -0.504 0.000 0.942 65 S CB -0.220 62.538 63.200 -0.736 0.000 0.768 65 S HN 0.192 nan 8.310 nan 0.000 0.520 66 F N 1.633 121.504 119.950 -0.131 0.000 2.436 66 F HA 0.543 5.120 4.527 0.082 0.000 0.340 66 F C -0.227 175.521 175.800 -0.086 0.000 1.113 66 F CA -1.333 56.598 58.000 -0.115 0.000 1.022 66 F CB 0.984 39.905 39.000 -0.132 0.000 1.128 66 F HN -0.103 nan 8.300 nan 0.000 0.466 67 L N 2.231 123.491 121.223 0.062 0.000 2.329 67 L HA 0.915 5.303 4.340 0.081 0.000 0.279 67 L C -0.993 175.870 176.870 -0.012 0.000 1.014 67 L CA -1.076 53.772 54.840 0.014 0.000 0.814 67 L CB 1.535 43.586 42.059 -0.014 0.000 1.257 67 L HN 0.235 nan 8.230 nan 0.000 0.424 68 V N 2.270 122.145 119.914 -0.067 0.000 2.448 68 V HA 0.462 4.631 4.120 0.081 0.000 0.295 68 V C -0.406 175.594 176.094 -0.157 0.000 1.025 68 V CA -0.320 61.899 62.300 -0.135 0.000 0.859 68 V CB 1.656 33.342 31.823 -0.228 0.000 0.988 68 V HN 0.916 nan 8.190 nan 0.000 0.431 69 Q N 3.455 123.176 119.800 -0.133 0.000 2.325 69 Q HA 0.758 5.147 4.340 0.081 0.000 0.270 69 Q C -0.835 175.105 176.000 -0.100 0.000 1.020 69 Q CA -0.502 55.239 55.803 -0.103 0.000 0.785 69 Q CB 1.841 30.549 28.738 -0.051 0.000 1.259 69 Q HN 0.912 nan 8.270 nan 0.000 0.452 70 A N 3.742 126.497 122.820 -0.108 0.000 2.293 70 A HA 0.769 5.138 4.320 0.081 0.000 0.312 70 A C 0.620 178.226 177.584 0.036 0.000 1.309 70 A CA 0.254 52.275 52.037 -0.026 0.000 0.839 70 A CB 0.411 19.371 19.000 -0.068 0.000 1.155 70 A HN 1.214 nan 8.150 nan 0.000 0.501 71 G N 3.275 112.105 108.800 0.051 0.000 2.561 71 G HA2 -0.403 3.606 3.960 0.081 0.000 0.289 71 G HA3 -0.403 3.606 3.960 0.081 0.000 0.289 71 G C 0.759 175.675 174.900 0.027 0.000 1.169 71 G CA 1.068 46.197 45.100 0.049 0.000 0.980 71 G HN 1.847 nan 8.290 nan 0.000 0.550 72 N N -0.526 118.190 118.700 0.027 0.000 2.336 72 N HA 0.350 5.139 4.740 0.081 0.000 0.189 72 N C 0.479 175.992 175.510 0.005 0.000 1.113 72 N CA 0.650 53.709 53.050 0.015 0.000 0.858 72 N CB 0.532 39.030 38.487 0.018 0.000 0.970 72 N HN 0.586 nan 8.380 nan 0.000 0.471 73 V N 1.239 121.155 119.914 0.004 0.000 2.567 73 V HA 0.198 4.366 4.120 0.081 0.000 0.289 73 V C -0.159 175.903 176.094 -0.052 0.000 1.049 73 V CA -0.699 61.594 62.300 -0.012 0.000 0.969 73 V CB 1.580 33.407 31.823 0.008 0.000 0.995 73 V HN 0.307 nan 8.190 nan 0.000 0.471 74 Q N 3.845 123.612 119.800 -0.055 0.000 2.278 74 Q HA 0.525 4.913 4.340 0.081 0.000 0.257 74 Q C -0.891 175.042 176.000 -0.112 0.000 0.928 74 Q CA -0.308 55.447 55.803 -0.080 0.000 0.932 74 Q CB 2.083 30.792 28.738 -0.049 0.000 1.221 74 Q HN 0.572 nan 8.270 nan 0.000 0.434 75 L N 2.371 123.486 121.223 -0.179 0.000 2.275 75 L HA 0.435 4.824 4.340 0.081 0.000 0.288 75 L C 0.652 177.439 176.870 -0.137 0.000 1.046 75 L CA -0.510 54.196 54.840 -0.223 0.000 0.805 75 L CB 1.071 42.856 42.059 -0.457 0.000 1.193 75 L HN 0.320 nan 8.230 nan 0.000 0.426 76 R N 1.996 122.445 120.500 -0.086 0.000 2.389 76 R HA 0.306 4.694 4.340 0.081 0.000 0.295 76 R C -0.803 175.472 176.300 -0.042 0.000 1.075 76 R CA -0.473 55.600 56.100 -0.045 0.000 1.005 76 R CB 1.007 31.296 30.300 -0.019 0.000 0.987 76 R HN 0.367 nan 8.270 nan 0.000 0.452 77 V N 7.117 127.027 119.914 -0.007 0.000 2.488 77 V HA 0.070 4.238 4.120 0.081 0.000 0.277 77 V C 1.167 177.286 176.094 0.041 0.000 1.046 77 V CA 0.134 62.437 62.300 0.005 0.000 0.986 77 V CB 1.098 32.954 31.823 0.055 0.000 0.989 77 V HN 0.781 nan 8.190 nan 0.000 0.475 78 I N 1.551 122.132 120.570 0.018 0.000 4.154 78 I HA 0.761 4.980 4.170 0.081 0.000 0.334 78 I C 0.593 176.723 176.117 0.022 0.000 1.371 78 I CA 0.026 61.343 61.300 0.029 0.000 1.110 78 I CB 0.662 38.668 38.000 0.011 0.000 1.085 78 I HN 0.632 nan 8.210 nan 0.000 0.398 79 G N 1.216 110.025 108.800 0.016 0.000 2.489 79 G HA2 0.513 4.522 3.960 0.081 0.000 0.291 79 G HA3 0.513 4.522 3.960 0.081 0.000 0.291 79 G C -1.765 173.108 174.900 -0.045 0.000 1.487 79 G CA -0.500 44.578 45.100 -0.037 0.000 0.795 79 G HN 0.465 nan 8.290 nan 0.000 0.513 80 H N -1.828 117.182 119.070 -0.100 0.000 3.037 80 H HA 0.859 5.464 4.556 0.081 0.000 0.355 80 H C -0.743 174.509 175.328 -0.125 0.000 1.263 80 H CA -0.481 55.456 56.048 -0.185 0.000 1.129 80 H CB 1.576 31.174 29.762 -0.274 0.000 1.861 80 H HN 1.286 nan 8.280 nan 0.000 0.546 81 S N 1.334 116.996 115.700 -0.064 0.000 2.588 81 S HA 0.481 4.999 4.470 0.081 0.000 0.269 81 S C -0.736 173.846 174.600 -0.029 0.000 1.157 81 S CA -1.085 57.082 58.200 -0.056 0.000 0.824 81 S CB 2.499 65.647 63.200 -0.087 0.000 1.126 81 S HN 0.806 nan 8.310 nan 0.000 0.464 82 M N 1.471 121.069 119.600 -0.004 0.000 2.423 82 M HA 0.538 5.067 4.480 0.081 0.000 0.335 82 M C -1.094 175.190 176.300 -0.026 0.000 1.177 82 M CA -0.241 55.048 55.300 -0.018 0.000 1.038 82 M CB 1.724 34.332 32.600 0.013 0.000 1.641 82 M HN 0.886 nan 8.290 nan 0.000 0.455 83 Q N 4.101 123.877 119.800 -0.039 0.000 2.294 83 Q HA 0.298 4.686 4.340 0.081 0.000 0.264 83 Q C -0.683 175.288 176.000 -0.049 0.000 0.992 83 Q CA -0.545 55.242 55.803 -0.027 0.000 0.747 83 Q CB 0.927 29.663 28.738 -0.002 0.000 1.262 83 Q HN 1.097 nan 8.270 nan 0.000 0.452 84 N N 1.356 120.030 118.700 -0.044 0.000 1.241 84 N HA -0.279 4.510 4.740 0.081 0.000 0.135 84 N C 0.103 175.559 175.510 -0.091 0.000 0.723 84 N CA 1.967 54.982 53.050 -0.058 0.000 0.950 84 N CB -1.208 37.235 38.487 -0.075 0.000 1.215 84 N HN 0.734 nan 8.380 nan 0.000 0.520 85 C N 1.706 120.929 119.300 -0.129 0.000 2.614 85 C HA 0.485 4.994 4.460 0.081 0.000 0.299 85 C C 0.884 175.808 174.990 -0.109 0.000 1.293 85 C CA -0.443 58.478 59.018 -0.160 0.000 1.713 85 C CB -1.622 26.002 27.740 -0.194 0.000 1.890 85 C HN 0.168 nan 8.230 nan 0.000 0.602 86 L N 0.403 121.562 121.223 -0.106 0.000 2.319 86 L HA 0.611 5.000 4.340 0.081 0.000 0.267 86 L C -0.394 176.412 176.870 -0.107 0.000 1.011 86 L CA -0.603 54.182 54.840 -0.091 0.000 0.818 86 L CB 1.348 43.370 42.059 -0.062 0.000 1.316 86 L HN 0.012 nan 8.230 nan 0.000 0.432 87 L N 1.552 122.692 121.223 -0.138 0.000 2.331 87 L HA 0.543 4.931 4.340 0.081 0.000 0.275 87 L C -0.426 176.309 176.870 -0.226 0.000 1.022 87 L CA -0.725 54.011 54.840 -0.173 0.000 0.812 87 L CB 1.587 43.504 42.059 -0.237 0.000 1.257 87 L HN 0.534 nan 8.230 nan 0.000 0.435 88 R N 3.826 124.175 120.500 -0.251 0.000 2.288 88 R HA 0.585 4.973 4.340 0.081 0.000 0.326 88 R C -1.251 174.854 176.300 -0.325 0.000 0.959 88 R CA -0.519 55.355 56.100 -0.376 0.000 0.834 88 R CB 1.106 31.217 30.300 -0.315 0.000 1.157 88 R HN 0.466 nan 8.270 nan 0.000 0.470 89 L N 3.608 124.612 121.223 -0.364 0.000 2.296 89 L HA 0.446 4.835 4.340 0.081 0.000 0.286 89 L C -0.035 176.703 176.870 -0.219 0.000 1.023 89 L CA -1.213 53.446 54.840 -0.303 0.000 0.812 89 L CB 1.108 42.942 42.059 -0.375 0.000 1.223 89 L HN 0.257 nan 8.230 nan 0.000 0.421 90 K N 3.499 123.814 120.400 -0.143 0.000 2.234 90 K HA 0.457 4.826 4.320 0.081 0.000 0.282 90 K C -0.194 176.362 176.600 -0.073 0.000 1.039 90 K CA -0.405 55.828 56.287 -0.090 0.000 0.928 90 K CB 1.794 34.260 32.500 -0.058 0.000 1.039 90 K HN 0.432 nan 8.250 nan 0.000 0.470 91 V N -1.467 118.413 119.914 -0.057 0.000 3.193 91 V HA 0.314 4.483 4.120 0.081 0.000 0.320 91 V C 1.053 177.143 176.094 -0.005 0.000 1.112 91 V CA -0.749 61.507 62.300 -0.074 0.000 1.026 91 V CB 1.222 32.927 31.823 -0.197 0.000 1.128 91 V HN 0.563 nan 8.190 nan 0.000 0.452 92 D N 0.349 120.742 120.400 -0.011 0.000 2.144 92 D HA -0.038 4.651 4.640 0.081 0.000 0.199 92 D C 0.706 177.047 176.300 0.069 0.000 0.984 92 D CA 1.663 55.676 54.000 0.022 0.000 0.834 92 D CB 0.220 41.029 40.800 0.015 0.000 0.955 92 D HN 0.725 nan 8.370 nan 0.000 0.465 93 T N -0.460 114.167 114.554 0.122 0.000 2.855 93 T HA 0.277 4.676 4.350 0.081 0.000 0.281 93 T C -0.290 174.633 174.700 0.371 0.000 1.007 93 T CA -0.502 61.738 62.100 0.234 0.000 1.009 93 T CB 2.603 71.647 68.868 0.294 0.000 0.983 93 T HN -0.238 nan 8.240 nan 0.000 0.455 94 S N 2.234 118.075 115.700 0.235 0.000 2.525 94 S HA 0.266 4.785 4.470 0.081 0.000 0.278 94 S C 0.127 174.690 174.600 -0.061 0.000 1.234 94 S CA -0.755 57.526 58.200 0.134 0.000 1.058 94 S CB 0.190 63.417 63.200 0.045 0.000 0.983 94 S HN 0.635 nan 8.310 nan 0.000 0.495 95 N N 5.358 123.703 118.700 -0.592 0.000 2.416 95 N HA 0.176 4.965 4.740 0.081 0.000 0.265 95 N C -1.333 173.847 175.510 -0.548 0.000 1.195 95 N CA -1.888 50.411 53.050 -1.252 0.000 0.943 95 N CB 1.038 38.311 38.487 -2.023 0.000 1.115 95 N HN 0.362 nan 8.380 nan 0.000 0.481 96 P HA -0.177 nan 4.420 nan 0.000 0.218 96 P C 0.018 177.213 177.300 -0.174 0.000 1.146 96 P CA 1.470 64.468 63.100 -0.170 0.000 0.820 96 P CB 0.296 31.940 31.700 -0.094 0.000 0.778 97 K N -0.791 119.462 120.400 -0.246 0.000 2.446 97 K HA 0.134 4.503 4.320 0.081 0.000 0.203 97 K C 0.205 176.701 176.600 -0.174 0.000 1.027 97 K CA -0.048 56.136 56.287 -0.172 0.000 1.166 97 K CB -0.063 32.350 32.500 -0.145 0.000 0.869 97 K HN 0.052 nan 8.250 nan 0.000 0.504 98 T N 4.373 118.799 114.554 -0.212 0.000 2.867 98 T HA 0.061 4.460 4.350 0.081 0.000 0.297 98 T C -1.787 172.898 174.700 -0.025 0.000 0.989 98 T CA -0.832 61.182 62.100 -0.143 0.000 1.159 98 T CB 0.567 69.365 68.868 -0.117 0.000 0.928 98 T HN 0.183 nan 8.240 nan 0.000 0.538 99 P HA 0.350 nan 4.420 nan 0.000 0.293 99 P C -0.217 177.169 177.300 0.144 0.000 1.304 99 P CA -0.848 62.284 63.100 0.054 0.000 0.767 99 P CB 0.753 32.470 31.700 0.028 0.000 1.247 100 K N 0.158 120.601 120.400 0.072 0.000 2.382 100 K HA 0.180 4.549 4.320 0.081 0.000 0.275 100 K C -0.184 176.483 176.600 0.112 0.000 1.009 100 K CA 0.364 56.673 56.287 0.036 0.000 0.970 100 K CB -0.547 31.938 32.500 -0.025 0.000 0.934 100 K HN 0.590 nan 8.250 nan 0.000 0.479 101 Y N -1.025 119.245 120.300 -0.050 0.000 2.625 101 Y HA 0.620 5.217 4.550 0.079 0.000 0.338 101 Y C -0.741 175.120 175.900 -0.064 0.000 1.123 101 Y CA -1.160 56.921 58.100 -0.032 0.000 1.046 101 Y CB 1.499 40.047 38.460 0.146 0.000 1.299 101 Y HN 0.341 nan 8.280 nan 0.000 0.464 102 K N 1.300 121.762 120.400 0.104 0.000 2.466 102 K HA 0.553 4.922 4.320 0.081 0.000 0.260 102 K C -1.942 174.846 176.600 0.312 0.000 1.011 102 K CA -0.951 55.321 56.287 -0.025 0.000 0.871 102 K CB 2.745 35.235 32.500 -0.018 0.000 1.404 102 K HN 0.708 nan 8.250 nan 0.000 0.450 103 F N 1.577 121.616 119.950 0.149 0.000 2.443 103 F HA 0.490 5.061 4.527 0.075 0.000 0.335 103 F C 0.240 176.080 175.800 0.067 0.000 1.104 103 F CA -1.179 56.900 58.000 0.132 0.000 1.013 103 F CB 1.937 40.971 39.000 0.057 0.000 1.136 103 F HN 0.137 nan 8.300 nan 0.000 0.470 104 V N 0.981 121.047 119.914 0.253 0.000 3.078 104 V HA 0.635 4.803 4.120 0.081 0.000 0.311 104 V C -1.191 174.978 176.094 0.125 0.000 1.138 104 V CA -1.192 61.195 62.300 0.145 0.000 1.007 104 V CB 2.151 34.034 31.823 0.100 0.000 1.045 104 V HN 0.860 nan 8.190 nan 0.000 0.432 105 R N 2.072 122.642 120.500 0.116 0.000 2.288 105 R HA 0.616 5.005 4.340 0.081 0.000 0.326 105 R C -0.842 175.577 176.300 0.197 0.000 0.959 105 R CA -0.742 55.460 56.100 0.169 0.000 0.834 105 R CB 1.259 31.612 30.300 0.089 0.000 1.157 105 R HN 0.841 nan 8.270 nan 0.000 0.470 106 I N 2.324 123.026 120.570 0.220 0.000 2.882 106 I HA 0.008 4.226 4.170 0.081 0.000 0.286 106 I C -0.121 176.086 176.117 0.150 0.000 1.139 106 I CA 0.544 61.896 61.300 0.088 0.000 1.379 106 I CB 1.018 38.970 38.000 -0.080 0.000 1.410 106 I HN 0.531 nan 8.210 nan 0.000 0.594 107 Q N 6.123 125.983 119.800 0.101 0.000 2.345 107 Q HA 0.481 4.870 4.340 0.081 0.000 0.268 107 Q C -2.322 173.743 176.000 0.108 0.000 1.054 107 Q CA -1.995 53.889 55.803 0.135 0.000 0.835 107 Q CB 1.238 30.046 28.738 0.117 0.000 1.339 107 Q HN 0.328 nan 8.270 nan 0.000 0.447 108 P HA -0.056 nan 4.420 nan 0.000 0.269 108 P C 0.769 178.096 177.300 0.045 0.000 1.205 108 P CA 1.227 64.372 63.100 0.074 0.000 0.780 108 P CB 0.362 32.092 31.700 0.048 0.000 0.858 109 G N 0.001 108.807 108.800 0.009 0.000 2.302 109 G HA2 -0.290 3.719 3.960 0.081 0.000 0.263 109 G HA3 -0.290 3.719 3.960 0.081 0.000 0.263 109 G C 0.241 175.151 174.900 0.016 0.000 0.995 109 G CA 0.136 45.234 45.100 -0.003 0.000 0.622 109 G HN 0.615 nan 8.290 nan 0.000 0.538 110 Q N 0.719 120.538 119.800 0.033 0.000 2.317 110 Q HA 0.548 4.937 4.340 0.081 0.000 0.229 110 Q C 0.629 176.661 176.000 0.053 0.000 0.984 110 Q CA 0.492 56.312 55.803 0.029 0.000 0.911 110 Q CB 0.891 29.634 28.738 0.009 0.000 1.217 110 Q HN 0.539 nan 8.270 nan 0.000 0.501 111 T N -1.498 113.080 114.554 0.040 0.000 2.932 111 T HA 0.793 5.192 4.350 0.081 0.000 0.289 111 T C -0.655 174.100 174.700 0.093 0.000 1.039 111 T CA -0.763 61.309 62.100 -0.045 0.000 1.024 111 T CB 0.846 69.637 68.868 -0.129 0.000 1.090 111 T HN 0.539 nan 8.240 nan 0.000 0.496 112 F N -1.917 117.942 119.950 -0.153 0.000 2.741 112 F HA 0.770 5.346 4.527 0.083 0.000 0.313 112 F C -0.978 174.654 175.800 -0.280 0.000 1.153 112 F CA -1.316 56.580 58.000 -0.173 0.000 0.931 112 F CB 0.982 39.893 39.000 -0.149 0.000 1.335 112 F HN 0.554 nan 8.300 nan 0.000 0.460 113 S N 1.049 116.560 115.700 -0.315 0.000 2.508 113 S HA 0.697 5.215 4.470 0.081 0.000 0.284 113 S C -0.774 173.535 174.600 -0.485 0.000 1.192 113 S CA -0.702 57.148 58.200 -0.583 0.000 1.070 113 S CB 1.641 64.313 63.200 -0.879 0.000 1.004 113 S HN 0.532 nan 8.310 nan 0.000 0.493 114 V N 3.966 123.596 119.914 -0.473 0.000 2.398 114 V HA 0.394 4.563 4.120 0.081 0.000 0.286 114 V C -0.477 175.488 176.094 -0.215 0.000 1.026 114 V CA -0.728 61.386 62.300 -0.312 0.000 0.868 114 V CB 1.376 32.712 31.823 -0.811 0.000 0.982 114 V HN 0.698 nan 8.190 nan 0.000 0.443 115 L N 5.525 126.859 121.223 0.185 0.000 2.264 115 L HA 0.735 5.124 4.340 0.081 0.000 0.287 115 L C 0.553 177.508 176.870 0.142 0.000 1.039 115 L CA -0.072 54.876 54.840 0.180 0.000 0.829 115 L CB 0.762 42.996 42.059 0.292 0.000 1.211 115 L HN 0.741 nan 8.230 nan 0.000 0.427 116 A N 4.899 127.790 122.820 0.119 0.000 2.409 116 A HA 0.521 4.890 4.320 0.081 0.000 0.267 116 A C -0.303 177.366 177.584 0.141 0.000 1.127 116 A CA -0.235 51.931 52.037 0.216 0.000 0.795 116 A CB -0.265 18.935 19.000 0.333 0.000 1.061 116 A HN 0.801 nan 8.150 nan 0.000 0.502 117 C N 1.555 120.820 119.300 -0.058 0.000 2.634 117 C HA 0.732 5.241 4.460 0.081 0.000 0.313 117 C C -0.913 173.835 174.990 -0.403 0.000 1.198 117 C CA -0.649 58.329 59.018 -0.066 0.000 1.605 117 C CB 0.605 28.335 27.740 -0.016 0.000 2.196 117 C HN 0.792 nan 8.230 nan 0.000 0.486 118 Y N 1.530 121.885 120.300 0.091 0.000 2.373 118 Y HA 0.381 4.980 4.550 0.083 0.000 0.336 118 Y C 0.697 176.629 175.900 0.053 0.000 0.979 118 Y CA -0.482 57.663 58.100 0.075 0.000 1.080 118 Y CB 0.971 39.478 38.460 0.079 0.000 1.190 118 Y HN 0.793 nan 8.280 nan 0.000 0.446 119 N N 2.363 121.147 118.700 0.141 0.000 2.735 119 N HA -0.208 4.580 4.740 0.081 0.000 0.248 119 N C 0.989 176.536 175.510 0.062 0.000 1.083 119 N CA 1.437 54.541 53.050 0.090 0.000 0.703 119 N CB -0.985 37.565 38.487 0.105 0.000 1.005 119 N HN 1.251 nan 8.380 nan 0.000 0.550 120 G N -1.277 107.546 108.800 0.038 0.000 2.184 120 G HA2 -0.312 3.697 3.960 0.081 0.000 0.264 120 G HA3 -0.312 3.697 3.960 0.081 0.000 0.264 120 G C -0.026 174.910 174.900 0.059 0.000 0.975 120 G CA 0.698 45.818 45.100 0.033 0.000 0.642 120 G HN 0.780 nan 8.290 nan 0.000 0.536 121 S N 1.307 117.060 115.700 0.089 0.000 2.566 121 S HA 0.639 5.158 4.470 0.081 0.000 0.324 121 S C -2.449 172.230 174.600 0.132 0.000 1.081 121 S CA -1.295 56.967 58.200 0.104 0.000 1.105 121 S CB 1.579 64.845 63.200 0.109 0.000 0.981 121 S HN 0.078 nan 8.310 nan 0.000 0.464 122 P HA 0.065 nan 4.420 nan 0.000 0.264 122 P C 0.135 177.530 177.300 0.157 0.000 1.193 122 P CA 0.194 63.369 63.100 0.125 0.000 0.763 122 P CB 0.812 32.571 31.700 0.098 0.000 0.810 123 S N 2.049 117.875 115.700 0.210 0.000 2.554 123 S HA 0.453 4.971 4.470 0.081 0.000 0.227 123 S C 0.672 175.373 174.600 0.168 0.000 1.050 123 S CA 0.311 58.631 58.200 0.200 0.000 0.927 123 S CB 0.144 63.504 63.200 0.267 0.000 0.859 123 S HN 0.550 nan 8.310 nan 0.000 0.494 124 G N 0.056 108.965 108.800 0.182 0.000 2.547 124 G HA2 0.538 4.547 3.960 0.081 0.000 0.291 124 G HA3 0.538 4.547 3.960 0.081 0.000 0.291 124 G C -2.242 172.746 174.900 0.146 0.000 1.471 124 G CA -0.316 44.879 45.100 0.159 0.000 0.798 124 G HN 0.530 nan 8.290 nan 0.000 0.504 125 V N 0.911 120.897 119.914 0.120 0.000 2.789 125 V HA 0.927 5.096 4.120 0.081 0.000 0.311 125 V C -1.388 174.733 176.094 0.045 0.000 1.073 125 V CA -0.714 61.604 62.300 0.030 0.000 0.921 125 V CB 1.661 33.533 31.823 0.081 0.000 1.009 125 V HN 1.321 nan 8.190 nan 0.000 0.426 126 Y N 3.047 123.284 120.300 -0.104 0.000 2.624 126 Y HA 0.648 5.247 4.550 0.081 0.000 0.334 126 Y C -1.011 174.730 175.900 -0.265 0.000 1.155 126 Y CA -1.123 56.868 58.100 -0.182 0.000 1.046 126 Y CB 1.324 39.664 38.460 -0.199 0.000 1.316 126 Y HN 0.584 nan 8.280 nan 0.000 0.457 127 Q N 1.970 121.700 119.800 -0.116 0.000 2.222 127 Q HA 0.700 5.089 4.340 0.081 0.000 0.252 127 Q C -1.488 174.321 176.000 -0.319 0.000 0.926 127 Q CA -0.143 55.481 55.803 -0.300 0.000 0.899 127 Q CB 1.844 30.395 28.738 -0.313 0.000 1.250 127 Q HN 0.959 nan 8.270 nan 0.000 0.441 128 C N 1.332 120.291 119.300 -0.568 0.000 3.080 128 C HA 0.934 5.442 4.460 0.081 0.000 0.307 128 C C -0.730 173.865 174.990 -0.659 0.000 1.311 128 C CA -0.431 58.219 59.018 -0.613 0.000 1.533 128 C CB 1.929 29.119 27.740 -0.917 0.000 1.970 128 C HN 0.955 nan 8.230 nan 0.000 0.467 129 A N 1.426 123.976 122.820 -0.451 0.000 2.355 129 A HA 0.766 5.135 4.320 0.081 0.000 0.324 129 A C -0.508 176.985 177.584 -0.153 0.000 1.117 129 A CA -0.444 51.424 52.037 -0.282 0.000 0.785 129 A CB 0.855 19.740 19.000 -0.193 0.000 1.254 129 A HN 0.900 nan 8.150 nan 0.000 0.453 130 M N 3.273 122.896 119.600 0.038 0.000 2.364 130 M HA 0.187 4.716 4.480 0.081 0.000 0.342 130 M C 0.350 176.649 176.300 -0.002 0.000 1.601 130 M CA -0.198 55.145 55.300 0.073 0.000 1.156 130 M CB -0.430 32.204 32.600 0.056 0.000 1.912 130 M HN 0.599 nan 8.290 nan 0.000 0.460 131 R N 5.784 126.278 120.500 -0.010 0.000 2.738 131 R HA 0.172 4.561 4.340 0.081 0.000 0.268 131 R C -1.734 174.510 176.300 -0.094 0.000 1.062 131 R CA -1.833 54.240 56.100 -0.046 0.000 1.158 131 R CB -0.892 29.391 30.300 -0.028 0.000 1.046 131 R HN 0.445 nan 8.270 nan 0.000 0.493 132 P HA -0.127 nan 4.420 nan 0.000 0.219 132 P C 0.421 177.497 177.300 -0.373 0.000 1.146 132 P CA 1.294 64.282 63.100 -0.186 0.000 0.808 132 P CB 0.123 31.761 31.700 -0.104 0.000 0.779 133 N N -1.778 116.801 118.700 -0.202 0.000 2.362 133 N HA -0.099 4.690 4.740 0.081 0.000 0.204 133 N C 0.045 175.600 175.510 0.074 0.000 1.166 133 N CA -0.063 52.926 53.050 -0.101 0.000 0.831 133 N CB -1.339 37.190 38.487 0.070 0.000 1.008 133 N HN 0.224 nan 8.380 nan 0.000 0.472 134 H N -2.179 117.019 119.070 0.213 0.000 3.211 134 H HA -0.162 4.436 4.556 0.069 0.000 0.240 134 H C -0.114 175.459 175.328 0.408 0.000 1.148 134 H CA 1.341 57.572 56.048 0.305 0.000 1.160 134 H CB -2.551 27.420 29.762 0.347 0.000 1.232 134 H HN 0.662 nan 8.280 nan 0.000 0.321 135 T N -1.186 113.585 114.554 0.362 0.000 2.919 135 T HA 0.767 5.165 4.350 0.081 0.000 0.282 135 T C 0.821 175.621 174.700 0.167 0.000 1.020 135 T CA -0.498 61.768 62.100 0.276 0.000 0.994 135 T CB 2.854 71.809 68.868 0.146 0.000 1.180 135 T HN 0.372 nan 8.240 nan 0.000 0.566 136 I N -2.456 118.211 120.570 0.162 0.000 2.828 136 I HA 0.615 4.834 4.170 0.081 0.000 0.302 136 I C -0.877 175.300 176.117 0.099 0.000 1.101 136 I CA -1.472 59.871 61.300 0.071 0.000 1.031 136 I CB 2.372 40.376 38.000 0.007 0.000 1.231 136 I HN 0.496 nan 8.210 nan 0.000 0.427 137 K N 3.671 124.077 120.400 0.010 0.000 2.229 137 K HA 0.431 4.800 4.320 0.081 0.000 0.247 137 K C 0.201 176.812 176.600 0.017 0.000 1.117 137 K CA -0.302 55.992 56.287 0.012 0.000 1.036 137 K CB 1.032 33.488 32.500 -0.073 0.000 1.654 137 K HN 0.880 nan 8.250 nan 0.000 0.405 138 G N 0.196 109.146 108.800 0.250 0.000 2.532 138 G HA2 0.243 4.251 3.960 0.081 0.000 0.291 138 G HA3 0.243 4.251 3.960 0.081 0.000 0.291 138 G C -0.869 173.834 174.900 -0.329 0.000 1.349 138 G CA -0.464 44.563 45.100 -0.122 0.000 1.038 138 G HN 0.297 nan 8.290 nan 0.000 0.518 139 S N -0.836 114.366 115.700 -0.829 0.000 2.779 139 S HA 0.719 5.238 4.470 0.081 0.000 0.293 139 S C -1.463 172.843 174.600 -0.489 0.000 1.150 139 S CA -0.739 57.153 58.200 -0.513 0.000 1.057 139 S CB -0.047 62.768 63.200 -0.641 0.000 1.021 139 S HN 0.371 nan 8.310 nan 0.000 0.485 140 F N 3.614 123.513 119.950 -0.085 0.000 2.628 140 F HA 0.553 5.127 4.527 0.078 0.000 0.309 140 F C -0.394 175.514 175.800 0.181 0.000 1.108 140 F CA -0.958 57.038 58.000 -0.007 0.000 0.971 140 F CB 1.718 40.504 39.000 -0.356 0.000 1.279 140 F HN 0.355 nan 8.300 nan 0.000 0.441 141 L N 0.743 122.291 121.223 0.542 0.000 2.267 141 L HA 0.511 4.900 4.340 0.081 0.000 0.264 141 L C -0.387 176.751 176.870 0.447 0.000 1.021 141 L CA -1.333 53.739 54.840 0.387 0.000 0.861 141 L CB 1.176 43.360 42.059 0.208 0.000 1.443 141 L HN 0.517 nan 8.230 nan 0.000 0.475 142 N N 0.211 119.091 118.700 0.300 0.000 2.454 142 N HA 0.294 5.083 4.740 0.081 0.000 0.260 142 N C 0.582 176.300 175.510 0.347 0.000 1.218 142 N CA 1.556 54.758 53.050 0.253 0.000 0.904 142 N CB 0.752 39.336 38.487 0.161 0.000 1.065 142 N HN 0.765 nan 8.380 nan 0.000 0.462 143 G N 1.219 110.172 108.800 0.254 0.000 2.179 143 G HA2 -0.268 3.741 3.960 0.081 0.000 0.220 143 G HA3 -0.268 3.741 3.960 0.081 0.000 0.220 143 G C 0.723 175.614 174.900 -0.014 0.000 0.990 143 G CA 0.454 45.687 45.100 0.221 0.000 0.646 143 G HN 0.890 nan 8.290 nan 0.000 0.517 144 S N -0.487 115.156 115.700 -0.093 0.000 2.593 144 S HA 0.250 4.769 4.470 0.081 0.000 0.217 144 S C 1.509 175.994 174.600 -0.191 0.000 0.966 144 S CA 0.623 58.594 58.200 -0.382 0.000 0.914 144 S CB -0.874 62.176 63.200 -0.251 0.000 0.776 144 S HN 1.506 nan 8.310 nan 0.000 0.523 145 C N 1.079 120.322 119.300 -0.094 0.000 2.676 145 C HA 0.756 5.264 4.460 0.081 0.000 0.416 145 C C 2.043 176.902 174.990 -0.219 0.000 1.299 145 C CA -0.074 58.848 59.018 -0.160 0.000 2.048 145 C CB -0.566 27.174 27.740 -0.001 0.000 2.713 145 C HN 0.945 nan 8.230 nan 0.000 0.624 146 G N 1.657 110.277 108.800 -0.299 0.000 2.284 146 G HA2 -0.235 3.774 3.960 0.081 0.000 0.247 146 G HA3 -0.235 3.774 3.960 0.081 0.000 0.247 146 G C 0.309 175.122 174.900 -0.146 0.000 1.012 146 G CA 0.286 45.234 45.100 -0.254 0.000 0.618 146 G HN 1.062 nan 8.290 nan 0.000 0.521 147 S N 0.320 115.959 115.700 -0.101 0.000 2.558 147 S HA 0.426 4.945 4.470 0.081 0.000 0.291 147 S C 0.699 175.375 174.600 0.125 0.000 1.306 147 S CA 0.354 58.568 58.200 0.022 0.000 1.056 147 S CB 1.521 64.771 63.200 0.083 0.000 0.836 147 S HN 1.669 nan 8.310 nan 0.000 0.504 148 V N 0.443 120.485 119.914 0.213 0.000 3.019 148 V HA 1.041 5.209 4.120 0.081 0.000 0.317 148 V C 0.299 176.708 176.094 0.524 0.000 1.094 148 V CA -0.764 61.724 62.300 0.314 0.000 1.000 148 V CB 1.622 33.585 31.823 0.233 0.000 1.060 148 V HN 0.843 nan 8.190 nan 0.000 0.443 149 G N 1.514 110.656 108.800 0.570 0.000 2.482 149 G HA2 0.874 4.883 3.960 0.081 0.000 0.317 149 G HA3 0.874 4.883 3.960 0.081 0.000 0.317 149 G C -1.289 173.925 174.900 0.524 0.000 1.241 149 G CA -0.660 44.786 45.100 0.575 0.000 0.967 149 G HN 1.544 nan 8.290 nan 0.000 0.482 150 F N -0.951 119.146 119.950 0.245 0.000 2.817 150 F HA 0.649 5.223 4.527 0.080 0.000 0.317 150 F C -1.049 174.778 175.800 0.046 0.000 1.168 150 F CA -1.532 56.494 58.000 0.044 0.000 0.911 150 F CB 1.382 40.307 39.000 -0.125 0.000 1.337 150 F HN 0.375 nan 8.300 nan 0.000 0.464 151 N N 0.344 119.042 118.700 -0.004 0.000 2.405 151 N HA 0.721 5.509 4.740 0.081 0.000 0.285 151 N C -1.811 173.372 175.510 -0.544 0.000 1.262 151 N CA -0.569 52.300 53.050 -0.302 0.000 0.773 151 N CB 2.991 41.410 38.487 -0.114 0.000 1.490 151 N HN 0.642 nan 8.380 nan 0.000 0.486 152 I N 0.850 120.653 120.570 -1.279 0.000 2.569 152 I HA 0.218 4.436 4.170 0.081 0.000 0.290 152 I C -1.029 174.759 176.117 -0.548 0.000 1.088 152 I CA -0.743 60.130 61.300 -0.713 0.000 1.047 152 I CB 2.343 40.030 38.000 -0.521 0.000 1.237 152 I HN 0.416 nan 8.210 nan 0.000 0.421 153 D N 6.338 126.608 120.400 -0.217 0.000 2.502 153 D HA 0.369 5.057 4.640 0.081 0.000 0.249 153 D C -0.002 176.344 176.300 0.077 0.000 1.092 153 D CA -0.188 53.773 54.000 -0.066 0.000 0.839 153 D CB 1.593 42.439 40.800 0.076 0.000 1.264 153 D HN 0.531 nan 8.370 nan 0.000 0.511 154 Y N 1.426 121.714 120.300 -0.019 0.000 2.864 154 Y HA -0.444 4.153 4.550 0.078 0.000 0.468 154 Y C 1.808 177.692 175.900 -0.027 0.000 1.175 154 Y CA 1.875 59.969 58.100 -0.010 0.000 2.601 154 Y CB -1.259 37.194 38.460 -0.011 0.000 1.207 154 Y HN 0.589 nan 8.280 nan 0.000 0.627 155 D N -0.491 120.014 120.400 0.175 0.000 2.317 155 D HA 0.035 4.724 4.640 0.081 0.000 0.211 155 D C 0.584 176.894 176.300 0.016 0.000 0.966 155 D CA 1.052 55.092 54.000 0.067 0.000 0.876 155 D CB -0.752 40.082 40.800 0.058 0.000 0.927 155 D HN 0.318 nan 8.370 nan 0.000 0.519 156 C N 1.720 121.028 119.300 0.014 0.000 2.285 156 C HA 0.486 4.995 4.460 0.081 0.000 0.335 156 C C 0.040 174.972 174.990 -0.096 0.000 1.267 156 C CA -0.651 58.350 59.018 -0.029 0.000 1.762 156 C CB -0.110 27.619 27.740 -0.018 0.000 2.365 156 C HN 0.035 nan 8.230 nan 0.000 0.527 157 V N 6.876 126.714 119.914 -0.128 0.000 2.432 157 V HA 0.291 4.460 4.120 0.081 0.000 0.271 157 V C 0.547 176.468 176.094 -0.288 0.000 1.046 157 V CA 0.328 62.446 62.300 -0.303 0.000 0.945 157 V CB 1.493 32.993 31.823 -0.538 0.000 0.992 157 V HN 0.961 nan 8.190 nan 0.000 0.471 158 S N 5.553 121.115 115.700 -0.230 0.000 2.461 158 S HA 0.580 5.099 4.470 0.081 0.000 0.322 158 S C -0.485 174.089 174.600 -0.044 0.000 1.063 158 S CA -0.368 57.793 58.200 -0.065 0.000 1.120 158 S CB 0.044 63.229 63.200 -0.026 0.000 0.968 158 S HN 0.435 nan 8.310 nan 0.000 0.467 159 F N 1.973 122.058 119.950 0.225 0.000 2.412 159 F HA 0.264 4.837 4.527 0.077 0.000 0.348 159 F C 1.542 177.394 175.800 0.088 0.000 1.102 159 F CA -0.698 57.408 58.000 0.178 0.000 1.196 159 F CB 0.684 39.774 39.000 0.150 0.000 1.144 159 F HN 0.718 nan 8.300 nan 0.000 0.541 160 C N 1.116 120.531 119.300 0.191 0.000 3.931 160 C HA 0.426 4.935 4.460 0.081 0.000 0.378 160 C C -0.563 174.471 174.990 0.074 0.000 1.554 160 C CA -0.659 58.392 59.018 0.055 0.000 1.926 160 C CB -1.020 26.662 27.740 -0.096 0.000 2.837 160 C HN 0.719 nan 8.230 nan 0.000 0.701 161 Y N 1.102 121.350 120.300 -0.087 0.000 2.479 161 Y HA 0.695 5.290 4.550 0.075 0.000 0.338 161 Y C -1.115 174.808 175.900 0.038 0.000 1.055 161 Y CA -1.031 57.051 58.100 -0.030 0.000 1.023 161 Y CB 1.561 39.876 38.460 -0.241 0.000 1.287 161 Y HN 0.282 nan 8.280 nan 0.000 0.447 162 M N 5.361 124.675 119.600 -0.477 0.000 2.395 162 M HA 0.347 4.875 4.480 0.081 0.000 0.307 162 M C -1.664 174.221 176.300 -0.691 0.000 1.091 162 M CA -0.840 54.218 55.300 -0.404 0.000 0.919 162 M CB 1.167 33.589 32.600 -0.296 0.000 1.662 162 M HN 0.929 nan 8.290 nan 0.000 0.440 163 H N 2.568 121.314 119.070 -0.540 0.000 2.582 163 H HA 0.333 4.937 4.556 0.079 0.000 0.345 163 H C -0.379 174.753 175.328 -0.327 0.000 1.104 163 H CA 0.912 56.703 56.048 -0.428 0.000 1.390 163 H CB 0.664 30.146 29.762 -0.468 0.000 1.461 163 H HN 0.719 nan 8.280 nan 0.000 0.551 164 H N 2.770 121.399 119.070 -0.735 0.000 2.089 164 H HA 0.217 4.822 4.556 0.082 0.000 0.206 164 H C -0.025 175.017 175.328 -0.478 0.000 0.872 164 H CA 0.067 55.885 56.048 -0.383 0.000 0.979 164 H CB 0.866 30.569 29.762 -0.098 0.000 1.266 164 H HN 0.420 nan 8.280 nan 0.000 0.389 165 M N 0.904 120.378 119.600 -0.210 0.000 2.619 165 M HA 0.329 4.858 4.480 0.081 0.000 0.297 165 M C -0.882 175.504 176.300 0.144 0.000 1.229 165 M CA -0.551 54.725 55.300 -0.040 0.000 0.860 165 M CB 3.594 36.224 32.600 0.050 0.000 1.741 165 M HN 0.052 nan 8.290 nan 0.000 0.462 166 E N 1.540 121.835 120.200 0.158 0.000 2.212 166 E HA 0.728 5.127 4.350 0.081 0.000 0.268 166 E C -1.808 174.799 176.600 0.012 0.000 0.902 166 E CA -0.559 55.949 56.400 0.180 0.000 0.779 166 E CB 2.006 31.861 29.700 0.258 0.000 1.172 166 E HN 0.582 nan 8.360 nan 0.000 0.409 167 L N 4.373 125.550 121.223 -0.077 0.000 2.332 167 L HA 0.407 4.796 4.340 0.081 0.000 0.269 167 L C -1.755 175.076 176.870 -0.064 0.000 1.016 167 L CA -2.180 52.605 54.840 -0.092 0.000 0.809 167 L CB 1.305 43.267 42.059 -0.162 0.000 1.280 167 L HN 0.530 nan 8.230 nan 0.000 0.447 168 P HA -0.124 nan 4.420 nan 0.000 0.219 168 P C 1.116 178.400 177.300 -0.027 0.000 1.146 168 P CA 1.083 64.172 63.100 -0.019 0.000 0.808 168 P CB -0.048 31.648 31.700 -0.005 0.000 0.779 169 T N -4.980 109.549 114.554 -0.041 0.000 3.160 169 T HA 0.284 4.683 4.350 0.081 0.000 0.257 169 T C 1.441 176.102 174.700 -0.065 0.000 1.147 169 T CA 0.397 62.472 62.100 -0.041 0.000 1.064 169 T CB -1.044 67.804 68.868 -0.034 0.000 0.949 169 T HN 0.249 nan 8.240 nan 0.000 0.526 170 G N 0.838 109.583 108.800 -0.091 0.000 2.147 170 G HA2 -0.192 3.817 3.960 0.081 0.000 0.244 170 G HA3 -0.192 3.817 3.960 0.081 0.000 0.244 170 G C 0.105 174.813 174.900 -0.321 0.000 1.005 170 G CA 0.141 45.162 45.100 -0.132 0.000 0.713 170 G HN 1.353 nan 8.290 nan 0.000 0.515 171 V N -3.438 116.268 119.914 -0.347 0.000 3.193 171 V HA 0.981 5.149 4.120 0.081 0.000 0.320 171 V C 0.120 175.900 176.094 -0.524 0.000 1.112 171 V CA -1.419 60.636 62.300 -0.410 0.000 1.026 171 V CB 1.620 33.353 31.823 -0.150 0.000 1.128 171 V HN 0.349 nan 8.190 nan 0.000 0.452 172 H N 0.002 119.169 119.070 0.162 0.000 2.747 172 H HA 0.915 5.519 4.556 0.080 0.000 0.371 172 H C -0.203 175.316 175.328 0.319 0.000 1.161 172 H CA 0.104 56.347 56.048 0.325 0.000 1.167 172 H CB 2.013 32.097 29.762 0.537 0.000 1.732 172 H HN 1.187 nan 8.280 nan 0.000 0.544 173 A N 1.189 124.316 122.820 0.512 0.000 2.475 173 A HA 0.850 5.219 4.320 0.081 0.000 0.301 173 A C -0.395 177.544 177.584 0.591 0.000 1.059 173 A CA 0.010 52.329 52.037 0.469 0.000 0.710 173 A CB 1.683 20.682 19.000 -0.002 0.000 1.288 173 A HN 0.916 nan 8.150 nan 0.000 0.408 174 G N -0.635 108.498 108.800 0.555 0.000 2.490 174 G HA2 0.761 4.770 3.960 0.081 0.000 0.308 174 G HA3 0.761 4.770 3.960 0.081 0.000 0.308 174 G C -0.527 174.140 174.900 -0.387 0.000 1.286 174 G CA 0.430 45.459 45.100 -0.117 0.000 0.825 174 G HN 1.719 nan 8.290 nan 0.000 0.479 175 T N -1.874 112.312 114.554 -0.614 0.000 2.864 175 T HA 0.662 5.061 4.350 0.081 0.000 0.289 175 T C -0.443 174.061 174.700 -0.327 0.000 1.082 175 T CA 0.036 61.770 62.100 -0.609 0.000 1.009 175 T CB 1.860 70.234 68.868 -0.823 0.000 1.234 175 T HN 0.861 nan 8.240 nan 0.000 0.526 176 D N 0.236 120.350 120.400 -0.477 0.000 2.414 176 D HA 0.143 4.832 4.640 0.081 0.000 0.251 176 D C 0.976 177.063 176.300 -0.354 0.000 1.252 176 D CA -0.919 52.902 54.000 -0.300 0.000 0.999 176 D CB 0.216 40.826 40.800 -0.317 0.000 1.093 176 D HN 0.278 nan 8.370 nan 0.000 0.515 177 L N -0.353 120.597 121.223 -0.455 0.000 2.612 177 L HA 0.078 4.466 4.340 0.081 0.000 0.230 177 L C 1.160 177.639 176.870 -0.650 0.000 1.140 177 L CA 0.863 55.207 54.840 -0.826 0.000 0.896 177 L CB -1.132 39.873 42.059 -1.757 0.000 1.065 177 L HN 0.539 nan 8.230 nan 0.000 0.447 178 E N -0.512 119.487 120.200 -0.335 0.000 2.474 178 E HA 0.145 4.543 4.350 0.081 0.000 0.195 178 E C 1.271 177.777 176.600 -0.157 0.000 1.039 178 E CA 0.434 56.742 56.400 -0.153 0.000 0.881 178 E CB 0.343 30.003 29.700 -0.067 0.000 0.970 178 E HN 0.450 nan 8.360 nan 0.000 0.486 179 G N 2.442 111.101 108.800 -0.235 0.000 2.143 179 G HA2 -0.310 3.699 3.960 0.081 0.000 0.248 179 G HA3 -0.310 3.699 3.960 0.081 0.000 0.248 179 G C 0.110 174.840 174.900 -0.283 0.000 0.991 179 G CA 0.088 45.037 45.100 -0.252 0.000 0.689 179 G HN 0.123 nan 8.290 nan 0.000 0.522 180 K N -0.049 120.182 120.400 -0.281 0.000 2.276 180 K HA 0.451 4.819 4.320 0.081 0.000 0.285 180 K C 0.323 176.730 176.600 -0.322 0.000 1.062 180 K CA -0.665 55.483 56.287 -0.233 0.000 0.918 180 K CB 0.524 32.898 32.500 -0.210 0.000 1.055 180 K HN 0.103 nan 8.250 nan 0.000 0.477 181 F N 1.932 121.726 119.950 -0.260 0.000 2.586 181 F HA -0.052 4.521 4.527 0.077 0.000 0.344 181 F C 0.586 176.247 175.800 -0.233 0.000 1.188 181 F CA 0.476 58.354 58.000 -0.202 0.000 1.359 181 F CB 0.306 39.264 39.000 -0.070 0.000 1.129 181 F HN 0.390 nan 8.300 nan 0.000 0.609 182 Y N 1.413 121.873 120.300 0.267 0.000 2.316 182 Y HA 0.467 5.051 4.550 0.057 0.000 0.331 182 Y C 0.781 176.844 175.900 0.272 0.000 1.083 182 Y CA 0.143 58.382 58.100 0.233 0.000 1.206 182 Y CB 0.628 39.286 38.460 0.330 0.000 1.195 182 Y HN 0.836 nan 8.280 nan 0.000 0.497 183 G N 3.951 112.738 108.800 -0.020 0.000 2.760 183 G HA2 -0.184 3.824 3.960 0.081 0.000 0.246 183 G HA3 -0.184 3.824 3.960 0.081 0.000 0.246 183 G C -2.335 172.319 174.900 -0.409 0.000 1.359 183 G CA -0.745 44.180 45.100 -0.291 0.000 0.861 183 G HN 0.526 nan 8.290 nan 0.000 0.541 184 P HA 0.293 nan 4.420 nan 0.000 0.255 184 P C 0.094 177.026 177.300 -0.613 0.000 1.427 184 P CA 0.095 62.858 63.100 -0.562 0.000 0.863 184 P CB -0.263 31.161 31.700 -0.461 0.000 1.444 185 F N 0.876 120.684 119.950 -0.238 0.000 2.368 185 F HA 0.387 4.962 4.527 0.080 0.000 0.315 185 F C 1.195 176.474 175.800 -0.869 0.000 1.145 185 F CA -0.999 56.722 58.000 -0.465 0.000 1.095 185 F CB 0.420 39.159 39.000 -0.435 0.000 1.286 185 F HN -0.248 nan 8.300 nan 0.000 0.530 186 V N -1.835 117.726 119.914 -0.588 0.000 2.971 186 V HA 0.461 4.630 4.120 0.081 0.000 0.309 186 V C -1.159 174.750 176.094 -0.309 0.000 1.130 186 V CA -1.179 60.833 62.300 -0.480 0.000 0.964 186 V CB 1.896 33.623 31.823 -0.159 0.000 1.029 186 V HN 0.723 nan 8.190 nan 0.000 0.427 187 D N 2.824 123.224 120.400 0.001 0.000 2.713 187 D HA 0.267 4.956 4.640 0.081 0.000 0.229 187 D C 0.271 176.701 176.300 0.217 0.000 1.136 187 D CA -0.193 53.938 54.000 0.218 0.000 1.010 187 D CB -0.196 40.850 40.800 0.412 0.000 1.084 187 D HN 0.880 nan 8.370 nan 0.000 0.495 188 R N -0.825 119.732 120.500 0.095 0.000 2.707 188 R HA 0.345 4.734 4.340 0.081 0.000 0.272 188 R C -0.622 175.691 176.300 0.021 0.000 1.011 188 R CA -0.887 55.258 56.100 0.074 0.000 0.893 188 R CB 0.717 31.056 30.300 0.066 0.000 1.233 188 R HN -0.104 nan 8.270 nan 0.000 0.464 189 Q N 1.247 121.053 119.800 0.010 0.000 2.945 189 Q HA 0.093 4.482 4.340 0.081 0.000 0.323 189 Q C -0.436 175.565 176.000 0.002 0.000 1.188 189 Q CA 0.103 55.906 55.803 -0.000 0.000 0.929 189 Q CB 0.701 29.436 28.738 -0.004 0.000 1.531 189 Q HN 0.468 nan 8.270 nan 0.000 0.444 190 T N -0.586 113.970 114.554 0.004 0.000 2.943 190 T HA 0.557 4.956 4.350 0.081 0.000 0.284 190 T C -0.319 174.387 174.700 0.010 0.000 1.015 190 T CA -0.644 61.459 62.100 0.005 0.000 1.042 190 T CB 1.026 69.896 68.868 0.004 0.000 1.055 190 T HN 0.381 nan 8.240 nan 0.000 0.500 191 A N 3.397 126.225 122.820 0.012 0.000 2.548 191 A HA 0.425 4.793 4.320 0.081 0.000 0.247 191 A C 0.042 177.646 177.584 0.033 0.000 1.067 191 A CA 0.278 52.326 52.037 0.019 0.000 0.757 191 A CB -0.165 18.845 19.000 0.017 0.000 0.996 191 A HN 0.823 nan 8.150 nan 0.000 0.504 192 Q N 0.151 119.980 119.800 0.049 0.000 2.416 192 Q HA 0.692 5.081 4.340 0.081 0.000 0.281 192 Q C -0.934 175.130 176.000 0.106 0.000 1.067 192 Q CA -0.715 55.150 55.803 0.102 0.000 0.809 192 Q CB 2.578 31.408 28.738 0.154 0.000 1.418 192 Q HN 1.024 nan 8.270 nan 0.000 0.411 193 A N 0.728 123.646 122.820 0.164 0.000 2.449 193 A HA 0.830 5.199 4.320 0.081 0.000 0.302 193 A C -0.863 176.887 177.584 0.278 0.000 1.048 193 A CA -0.503 51.620 52.037 0.144 0.000 0.708 193 A CB 1.436 20.491 19.000 0.091 0.000 1.274 193 A HN 0.776 nan 8.150 nan 0.000 0.410 194 A N 1.108 124.055 122.820 0.210 0.000 2.565 194 A HA 0.474 4.842 4.320 0.081 0.000 0.237 194 A C 0.996 178.709 177.584 0.215 0.000 1.053 194 A CA 0.727 52.939 52.037 0.293 0.000 0.755 194 A CB -0.330 18.750 19.000 0.133 0.000 0.980 194 A HN 1.979 nan 8.150 nan 0.000 0.506 195 G N 1.307 110.238 108.800 0.218 0.000 2.634 195 G HA2 0.453 4.462 3.960 0.081 0.000 0.255 195 G HA3 0.453 4.462 3.960 0.081 0.000 0.255 195 G C 0.275 175.226 174.900 0.084 0.000 1.205 195 G CA 0.075 45.244 45.100 0.115 0.000 0.884 195 G HN 0.901 nan 8.290 nan 0.000 0.549 196 T N 0.617 115.203 114.554 0.053 0.000 2.940 196 T HA 0.183 4.581 4.350 0.081 0.000 0.309 196 T C 0.066 174.782 174.700 0.026 0.000 1.056 196 T CA 0.125 62.247 62.100 0.035 0.000 1.137 196 T CB 1.141 70.025 68.868 0.026 0.000 0.976 196 T HN 0.524 nan 8.240 nan 0.000 0.547 197 D N -0.065 120.343 120.400 0.013 0.000 2.437 197 D HA 0.582 5.271 4.640 0.081 0.000 0.259 197 D C -0.228 176.061 176.300 -0.020 0.000 1.118 197 D CA -0.260 53.734 54.000 -0.009 0.000 1.017 197 D CB 1.784 42.573 40.800 -0.018 0.000 1.120 197 D HN 0.511 nan 8.370 nan 0.000 0.541 198 T N -0.460 114.067 114.554 -0.045 0.000 2.883 198 T HA 0.459 4.857 4.350 0.081 0.000 0.301 198 T C -0.901 173.719 174.700 -0.132 0.000 1.158 198 T CA -0.497 61.570 62.100 -0.056 0.000 1.007 198 T CB 1.046 69.902 68.868 -0.020 0.000 1.186 198 T HN 0.262 nan 8.240 nan 0.000 0.499 199 T N 3.137 117.547 114.554 -0.241 0.000 2.910 199 T HA 0.436 4.835 4.350 0.081 0.000 0.293 199 T C 0.372 174.835 174.700 -0.394 0.000 1.015 199 T CA -0.269 61.569 62.100 -0.437 0.000 1.094 199 T CB 0.202 68.505 68.868 -0.942 0.000 0.968 199 T HN 0.449 nan 8.240 nan 0.000 0.521 200 I N 3.443 123.831 120.570 -0.302 0.000 2.256 200 I HA 0.078 4.297 4.170 0.081 0.000 0.294 200 I C 1.717 177.752 176.117 -0.136 0.000 1.127 200 I CA -0.271 60.923 61.300 -0.176 0.000 1.247 200 I CB 0.099 38.021 38.000 -0.130 0.000 1.460 200 I HN 0.748 nan 8.210 nan 0.000 0.511 201 T N 4.345 118.870 114.554 -0.049 0.000 2.649 201 T HA -0.255 4.143 4.350 0.081 0.000 0.268 201 T C 1.832 176.593 174.700 0.101 0.000 1.036 201 T CA 1.592 63.799 62.100 0.178 0.000 1.157 201 T CB -0.129 68.950 68.868 0.352 0.000 0.861 201 T HN 0.476 nan 8.240 nan 0.000 0.445 202 L N 1.930 123.133 121.223 -0.032 0.000 2.017 202 L HA -0.064 4.325 4.340 0.081 0.000 0.208 202 L C 1.873 178.766 176.870 0.038 0.000 1.073 202 L CA 1.794 56.596 54.840 -0.062 0.000 0.745 202 L CB -1.060 40.840 42.059 -0.264 0.000 0.894 202 L HN 0.119 nan 8.230 nan 0.000 0.432 203 N N -0.739 117.982 118.700 0.034 0.000 2.142 203 N HA -0.121 4.668 4.740 0.081 0.000 0.186 203 N C 1.918 177.510 175.510 0.135 0.000 1.023 203 N CA 1.559 54.668 53.050 0.097 0.000 0.852 203 N CB -0.620 37.894 38.487 0.046 0.000 0.998 203 N HN 0.253 nan 8.380 nan 0.000 0.424 204 V N 1.652 121.621 119.914 0.092 0.000 2.287 204 V HA -0.203 3.966 4.120 0.081 0.000 0.248 204 V C 2.319 178.541 176.094 0.213 0.000 1.053 204 V CA 1.331 63.723 62.300 0.153 0.000 1.027 204 V CB -0.659 31.280 31.823 0.195 0.000 0.646 204 V HN 0.241 nan 8.190 nan 0.000 0.447 205 L N 0.100 121.413 121.223 0.151 0.000 2.079 205 L HA -0.210 4.179 4.340 0.081 0.000 0.210 205 L C 2.708 179.691 176.870 0.189 0.000 1.081 205 L CA 1.647 56.549 54.840 0.102 0.000 0.752 205 L CB -0.849 41.268 42.059 0.098 0.000 0.896 205 L HN 0.375 nan 8.230 nan 0.000 0.433 206 A N -0.550 122.405 122.820 0.225 0.000 1.902 206 A HA -0.274 4.095 4.320 0.081 0.000 0.217 206 A C 2.026 179.725 177.584 0.192 0.000 1.181 206 A CA 1.572 53.754 52.037 0.241 0.000 0.623 206 A CB -1.079 18.043 19.000 0.202 0.000 0.818 206 A HN 0.686 nan 8.150 nan 0.000 0.443 207 W N 0.278 121.544 121.300 -0.056 0.000 2.595 207 W HA 0.032 4.740 4.660 0.081 0.000 0.257 207 W C 1.341 177.668 176.519 -0.320 0.000 1.267 207 W CA 1.064 58.270 57.345 -0.230 0.000 1.300 207 W CB -0.012 29.387 29.460 -0.102 0.000 1.120 207 W HN 0.223 nan 8.180 nan 0.000 0.618 208 L N -0.575 120.515 121.223 -0.221 0.000 2.162 208 L HA -0.155 4.233 4.340 0.081 0.000 0.205 208 L C 2.107 178.736 176.870 -0.403 0.000 1.086 208 L CA 0.865 55.370 54.840 -0.558 0.000 0.778 208 L CB -0.986 40.740 42.059 -0.556 0.000 0.928 208 L HN -0.030 nan 8.230 nan 0.000 0.446 209 Y N 0.263 120.461 120.300 -0.170 0.000 2.181 209 Y HA -0.223 4.376 4.550 0.081 0.000 0.288 209 Y C 2.704 178.476 175.900 -0.212 0.000 1.146 209 Y CA 1.283 59.300 58.100 -0.139 0.000 1.164 209 Y CB -0.726 37.675 38.460 -0.097 0.000 0.982 209 Y HN 0.118 nan 8.280 nan 0.000 0.515 210 A N 0.006 122.709 122.820 -0.195 0.000 1.940 210 A HA -0.159 4.209 4.320 0.081 0.000 0.219 210 A C 2.439 179.750 177.584 -0.455 0.000 1.176 210 A CA 1.836 53.624 52.037 -0.415 0.000 0.631 210 A CB -1.213 17.247 19.000 -0.900 0.000 0.814 210 A HN 0.415 nan 8.150 nan 0.000 0.446 211 A N -0.640 121.858 122.820 -0.538 0.000 1.902 211 A HA 0.015 4.384 4.320 0.081 0.000 0.217 211 A C 2.212 179.700 177.584 -0.160 0.000 1.181 211 A CA 1.737 53.527 52.037 -0.412 0.000 0.623 211 A CB -0.845 17.824 19.000 -0.551 0.000 0.818 211 A HN 0.386 nan 8.150 nan 0.000 0.443 212 V N -0.025 119.827 119.914 -0.103 0.000 2.427 212 V HA -0.232 3.937 4.120 0.081 0.000 0.248 212 V C 2.373 178.437 176.094 -0.050 0.000 1.051 212 V CA 1.889 64.141 62.300 -0.080 0.000 1.048 212 V CB -0.591 31.190 31.823 -0.069 0.000 0.666 212 V HN 0.566 nan 8.190 nan 0.000 0.456 213 I N 0.119 120.670 120.570 -0.031 0.000 2.394 213 I HA -0.219 4.000 4.170 0.081 0.000 0.251 213 I C 2.279 178.429 176.117 0.054 0.000 1.136 213 I CA 1.394 62.703 61.300 0.015 0.000 1.425 213 I CB -0.355 37.650 38.000 0.007 0.000 1.079 213 I HN 0.380 nan 8.210 nan 0.000 0.425 214 N N 0.185 118.895 118.700 0.017 0.000 2.459 214 N HA -0.072 4.716 4.740 0.081 0.000 0.181 214 N C 1.309 176.925 175.510 0.177 0.000 1.046 214 N CA 1.048 54.148 53.050 0.083 0.000 0.904 214 N CB 0.453 38.946 38.487 0.010 0.000 0.964 214 N HN 0.520 nan 8.380 nan 0.000 0.444 215 G N 0.446 109.278 108.800 0.054 0.000 2.318 215 G HA2 -0.169 3.840 3.960 0.081 0.000 0.172 215 G HA3 -0.169 3.840 3.960 0.081 0.000 0.172 215 G C -0.418 174.388 174.900 -0.156 0.000 1.002 215 G CA -0.399 44.649 45.100 -0.086 0.000 0.697 215 G HN 0.291 nan 8.290 nan 0.000 0.483 216 D N 0.313 120.659 120.400 -0.089 0.000 2.225 216 D HA 0.596 5.285 4.640 0.081 0.000 0.248 216 D C 1.154 177.299 176.300 -0.259 0.000 1.096 216 D CA -0.355 53.593 54.000 -0.086 0.000 0.863 216 D CB 0.798 41.631 40.800 0.054 0.000 1.156 216 D HN 0.271 nan 8.370 nan 0.000 0.450 217 R N 2.962 123.253 120.500 -0.349 0.000 2.535 217 R HA 0.106 4.495 4.340 0.081 0.000 0.323 217 R C 1.603 177.452 176.300 -0.751 0.000 0.979 217 R CA -0.411 55.336 56.100 -0.589 0.000 1.120 217 R CB 0.334 30.421 30.300 -0.354 0.000 1.306 217 R HN 0.632 nan 8.270 nan 0.000 0.540 218 W N 1.339 122.268 121.300 -0.619 0.000 2.342 218 W HA -0.227 4.483 4.660 0.083 0.000 0.297 218 W C 0.578 176.859 176.519 -0.397 0.000 1.213 218 W CA 0.945 58.058 57.345 -0.388 0.000 1.251 218 W CB -0.646 28.716 29.460 -0.164 0.000 1.136 218 W HN 0.031 nan 8.180 nan 0.000 0.526 219 F N 0.660 120.045 119.950 -0.942 0.000 2.811 219 F HA 0.384 4.960 4.527 0.082 0.000 0.301 219 F C 1.106 176.652 175.800 -0.424 0.000 1.151 219 F CA -1.046 56.362 58.000 -0.986 0.000 1.412 219 F CB -1.531 36.622 39.000 -1.412 0.000 1.113 219 F HN -0.326 nan 8.300 nan 0.000 0.579 220 L N 2.236 123.065 121.223 -0.657 0.000 2.476 220 L HA 0.152 4.540 4.340 0.081 0.000 0.264 220 L C -0.192 176.594 176.870 -0.140 0.000 1.224 220 L CA -0.207 54.446 54.840 -0.313 0.000 0.821 220 L CB 0.352 42.203 42.059 -0.346 0.000 1.101 220 L HN 0.405 nan 8.230 nan 0.000 0.488 221 N N -0.938 117.720 118.700 -0.071 0.000 2.732 221 N HA 0.272 5.060 4.740 0.081 0.000 0.259 221 N C -0.399 175.051 175.510 -0.100 0.000 1.402 221 N CA -1.148 51.895 53.050 -0.013 0.000 0.829 221 N CB 0.848 39.431 38.487 0.159 0.000 1.495 221 N HN 0.464 nan 8.380 nan 0.000 0.511 222 R N -0.710 119.624 120.500 -0.276 0.000 2.325 222 R HA 0.321 4.710 4.340 0.081 0.000 0.214 222 R C -0.721 175.191 176.300 -0.647 0.000 0.961 222 R CA 0.007 55.819 56.100 -0.480 0.000 1.086 222 R CB -0.632 29.309 30.300 -0.599 0.000 1.037 222 R HN 0.319 nan 8.270 nan 0.000 0.493 223 F N -0.125 119.813 119.950 -0.019 0.000 2.483 223 F HA 0.419 4.994 4.527 0.080 0.000 0.329 223 F C 0.778 176.573 175.800 -0.008 0.000 1.064 223 F CA -0.851 57.144 58.000 -0.009 0.000 0.986 223 F CB 1.975 40.975 39.000 -0.000 0.000 1.218 223 F HN -0.214 nan 8.300 nan 0.000 0.484 224 T N -0.153 114.520 114.554 0.199 0.000 2.940 224 T HA 0.630 5.028 4.350 0.081 0.000 0.288 224 T C -0.874 173.898 174.700 0.119 0.000 1.045 224 T CA -0.277 61.890 62.100 0.111 0.000 1.018 224 T CB 1.738 70.645 68.868 0.065 0.000 1.151 224 T HN 0.723 nan 8.240 nan 0.000 0.529 225 T N 0.596 115.202 114.554 0.086 0.000 2.864 225 T HA 0.554 4.953 4.350 0.081 0.000 0.299 225 T C -0.814 173.935 174.700 0.081 0.000 1.166 225 T CA -0.380 61.777 62.100 0.095 0.000 1.007 225 T CB 1.738 70.686 68.868 0.134 0.000 1.219 225 T HN 0.620 nan 8.240 nan 0.000 0.506 226 T N 3.396 118.005 114.554 0.092 0.000 2.889 226 T HA 0.323 4.722 4.350 0.081 0.000 0.291 226 T C 1.694 176.466 174.700 0.120 0.000 0.995 226 T CA -0.505 61.645 62.100 0.084 0.000 1.092 226 T CB 0.680 69.592 68.868 0.074 0.000 0.954 226 T HN 0.525 nan 8.240 nan 0.000 0.506 227 L N 3.534 124.819 121.223 0.103 0.000 2.021 227 L HA -0.209 4.180 4.340 0.081 0.000 0.215 227 L C 2.533 179.513 176.870 0.183 0.000 1.074 227 L CA 1.758 56.681 54.840 0.139 0.000 0.760 227 L CB -0.331 41.785 42.059 0.094 0.000 0.889 227 L HN 0.751 nan 8.230 nan 0.000 0.433 228 N N -0.418 118.354 118.700 0.121 0.000 2.166 228 N HA -0.198 4.591 4.740 0.081 0.000 0.186 228 N C 1.259 176.825 175.510 0.093 0.000 1.019 228 N CA 1.480 54.589 53.050 0.098 0.000 0.856 228 N CB 0.080 38.606 38.487 0.065 0.000 0.993 228 N HN 0.380 nan 8.380 nan 0.000 0.426 229 D N 0.050 120.511 120.400 0.101 0.000 2.183 229 D HA -0.112 4.577 4.640 0.081 0.000 0.203 229 D C 1.571 177.926 176.300 0.091 0.000 0.969 229 D CA 0.409 54.456 54.000 0.079 0.000 0.842 229 D CB -0.366 40.480 40.800 0.076 0.000 0.957 229 D HN 0.258 nan 8.370 nan 0.000 0.484 230 F N 1.961 121.929 119.950 0.030 0.000 2.134 230 F HA -0.143 4.431 4.527 0.078 0.000 0.299 230 F C 1.818 177.644 175.800 0.043 0.000 1.097 230 F CA 1.111 59.129 58.000 0.030 0.000 1.264 230 F CB -0.166 38.855 39.000 0.035 0.000 1.001 230 F HN -0.168 nan 8.300 nan 0.000 0.479 231 N N 0.923 119.633 118.700 0.016 0.000 2.223 231 N HA -0.137 4.652 4.740 0.081 0.000 0.185 231 N C 2.025 177.473 175.510 -0.104 0.000 1.016 231 N CA 1.338 54.358 53.050 -0.050 0.000 0.863 231 N CB -0.470 38.082 38.487 0.108 0.000 0.983 231 N HN 0.377 nan 8.380 nan 0.000 0.429 232 L N 0.125 121.307 121.223 -0.069 0.000 1.989 232 L HA -0.146 4.243 4.340 0.081 0.000 0.211 232 L C 2.146 178.957 176.870 -0.098 0.000 1.071 232 L CA 0.981 55.785 54.840 -0.059 0.000 0.749 232 L CB -0.599 41.441 42.059 -0.031 0.000 0.890 232 L HN -0.025 nan 8.230 nan 0.000 0.431 233 V N -0.044 119.779 119.914 -0.151 0.000 2.515 233 V HA -0.245 3.924 4.120 0.081 0.000 0.250 233 V C 2.693 178.708 176.094 -0.131 0.000 1.058 233 V CA 1.562 63.796 62.300 -0.109 0.000 1.064 233 V CB -0.838 30.901 31.823 -0.141 0.000 0.675 233 V HN 0.468 nan 8.190 nan 0.000 0.461 234 A N -0.523 122.078 122.820 -0.365 0.000 1.877 234 A HA -0.234 4.135 4.320 0.081 0.000 0.216 234 A C 2.135 179.720 177.584 0.002 0.000 1.186 234 A CA 2.141 54.032 52.037 -0.242 0.000 0.620 234 A CB -0.515 18.324 19.000 -0.268 0.000 0.822 234 A HN 0.411 nan 8.150 nan 0.000 0.443 235 M N -0.553 119.034 119.600 -0.022 0.000 2.108 235 M HA -0.104 4.425 4.480 0.081 0.000 0.261 235 M C 1.905 178.190 176.300 -0.026 0.000 1.066 235 M CA 1.674 56.977 55.300 0.005 0.000 1.107 235 M CB -0.619 31.977 32.600 -0.007 0.000 1.356 235 M HN 0.228 nan 8.290 nan 0.000 0.406 236 K N -1.163 119.184 120.400 -0.089 0.000 2.211 236 K HA -0.130 4.239 4.320 0.081 0.000 0.204 236 K C 1.287 177.690 176.600 -0.330 0.000 1.047 236 K CA 1.493 57.639 56.287 -0.236 0.000 0.935 236 K CB -0.330 31.961 32.500 -0.349 0.000 0.728 236 K HN 0.462 nan 8.250 nan 0.000 0.452 237 Y N -1.138 119.137 120.300 -0.041 0.000 2.467 237 Y HA 0.169 4.766 4.550 0.080 0.000 0.250 237 Y C 0.346 176.336 175.900 0.150 0.000 1.155 237 Y CA -0.239 57.865 58.100 0.007 0.000 1.249 237 Y CB 0.379 38.764 38.460 -0.124 0.000 1.146 237 Y HN 0.073 nan 8.280 nan 0.000 0.524 238 N N -0.601 118.240 118.700 0.235 0.000 2.861 238 N HA -0.230 4.559 4.740 0.081 0.000 0.247 238 N C -1.506 174.166 175.510 0.271 0.000 1.117 238 N CA 0.229 53.399 53.050 0.201 0.000 0.703 238 N CB -1.856 36.711 38.487 0.132 0.000 1.052 238 N HN 0.200 nan 8.380 nan 0.000 0.555 239 Y N 1.003 121.336 120.300 0.055 0.000 2.387 239 Y HA 0.409 5.009 4.550 0.083 0.000 0.330 239 Y C 1.167 177.107 175.900 0.066 0.000 1.133 239 Y CA -0.950 57.186 58.100 0.060 0.000 1.152 239 Y CB 0.814 39.314 38.460 0.066 0.000 1.215 239 Y HN 0.064 nan 8.280 nan 0.000 0.466 240 E N 4.043 124.323 120.200 0.135 0.000 2.415 240 E HA 0.091 4.490 4.350 0.081 0.000 0.262 240 E C -2.344 174.394 176.600 0.231 0.000 1.038 240 E CA -1.618 54.873 56.400 0.150 0.000 0.921 240 E CB 0.020 29.793 29.700 0.122 0.000 0.950 240 E HN 0.284 nan 8.360 nan 0.000 0.438 241 P HA 0.002 nan 4.420 nan 0.000 0.271 241 P C -0.796 176.694 177.300 0.317 0.000 1.218 241 P CA -0.227 63.009 63.100 0.228 0.000 0.780 241 P CB 0.423 32.212 31.700 0.149 0.000 0.901 242 L N 3.404 124.852 121.223 0.376 0.000 2.276 242 L HA 0.425 4.814 4.340 0.081 0.000 0.286 242 L C 0.371 177.349 176.870 0.180 0.000 1.061 242 L CA 0.316 55.377 54.840 0.368 0.000 0.807 242 L CB 0.510 42.768 42.059 0.331 0.000 1.177 242 L HN 0.465 nan 8.230 nan 0.000 0.429 243 T N 0.509 115.073 114.554 0.017 0.000 2.952 243 T HA 0.283 4.682 4.350 0.081 0.000 0.286 243 T C 0.637 175.299 174.700 -0.063 0.000 1.024 243 T CA -0.506 61.531 62.100 -0.104 0.000 1.029 243 T CB 1.415 70.092 68.868 -0.319 0.000 1.094 243 T HN 0.563 nan 8.240 nan 0.000 0.515 244 Q N 0.374 120.151 119.800 -0.038 0.000 2.170 244 Q HA -0.122 4.266 4.340 0.081 0.000 0.203 244 Q C 1.321 177.314 176.000 -0.011 0.000 0.976 244 Q CA 2.045 57.842 55.803 -0.010 0.000 0.858 244 Q CB -0.687 28.050 28.738 -0.002 0.000 0.907 244 Q HN 0.798 nan 8.270 nan 0.000 0.433 245 D N -0.839 119.530 120.400 -0.052 0.000 2.087 245 D HA -0.174 4.515 4.640 0.081 0.000 0.192 245 D C 1.638 177.985 176.300 0.078 0.000 0.993 245 D CA 1.763 55.757 54.000 -0.010 0.000 0.828 245 D CB -0.507 40.267 40.800 -0.045 0.000 0.968 245 D HN 0.569 nan 8.370 nan 0.000 0.448 246 H N -0.263 118.840 119.070 0.055 0.000 2.357 246 H HA -0.106 4.492 4.556 0.069 0.000 0.296 246 H C 2.200 177.539 175.328 0.020 0.000 1.108 246 H CA 0.923 57.003 56.048 0.052 0.000 1.273 246 H CB -0.056 29.750 29.762 0.072 0.000 1.367 246 H HN -0.027 nan 8.280 nan 0.000 0.498 247 V N 1.180 121.169 119.914 0.124 0.000 2.332 247 V HA -0.248 3.920 4.120 0.081 0.000 0.248 247 V C 1.700 177.804 176.094 0.017 0.000 1.055 247 V CA 2.003 64.334 62.300 0.052 0.000 1.038 247 V CB -0.292 31.549 31.823 0.029 0.000 0.651 247 V HN 0.481 nan 8.190 nan 0.000 0.450 248 D N -0.171 120.241 120.400 0.021 0.000 2.149 248 D HA -0.054 4.634 4.640 0.081 0.000 0.201 248 D C 2.106 178.392 176.300 -0.023 0.000 0.972 248 D CA 1.014 55.013 54.000 -0.002 0.000 0.835 248 D CB -0.180 40.626 40.800 0.011 0.000 0.966 248 D HN 0.358 nan 8.370 nan 0.000 0.476 249 I N 0.543 121.112 120.570 -0.002 0.000 2.264 249 I HA -0.231 3.988 4.170 0.081 0.000 0.248 249 I C 1.824 177.854 176.117 -0.144 0.000 1.111 249 I CA 0.876 62.139 61.300 -0.061 0.000 1.382 249 I CB -0.148 37.850 38.000 -0.004 0.000 1.060 249 I HN -0.008 nan 8.210 nan 0.000 0.418 250 L N 0.408 121.565 121.223 -0.111 0.000 2.627 250 L HA 0.077 4.466 4.340 0.081 0.000 0.233 250 L C 2.348 179.064 176.870 -0.256 0.000 1.144 250 L CA 0.081 54.804 54.840 -0.194 0.000 0.892 250 L CB -0.559 41.429 42.059 -0.118 0.000 1.039 250 L HN 0.210 nan 8.230 nan 0.000 0.442 251 G N 1.429 110.127 108.800 -0.170 0.000 2.480 251 G HA2 -0.193 3.815 3.960 0.081 0.000 0.216 251 G HA3 -0.193 3.815 3.960 0.081 0.000 0.216 251 G C -0.652 174.140 174.900 -0.179 0.000 1.200 251 G CA 0.646 45.658 45.100 -0.147 0.000 0.782 251 G HN 0.285 nan 8.290 nan 0.000 0.554 252 P HA -0.104 nan 4.420 nan 0.000 0.216 252 P C 2.133 179.314 177.300 -0.199 0.000 1.157 252 P CA 0.885 63.894 63.100 -0.150 0.000 0.880 252 P CB -0.182 31.437 31.700 -0.135 0.000 0.791 253 L N -1.152 119.885 121.223 -0.311 0.000 2.046 253 L HA -0.176 4.213 4.340 0.081 0.000 0.208 253 L C 2.629 179.179 176.870 -0.534 0.000 1.077 253 L CA 1.795 56.374 54.840 -0.434 0.000 0.747 253 L CB -1.188 40.487 42.059 -0.639 0.000 0.896 253 L HN 0.059 nan 8.230 nan 0.000 0.432 254 S N -0.492 114.831 115.700 -0.629 0.000 2.383 254 S HA -0.194 4.325 4.470 0.081 0.000 0.229 254 S C 2.023 176.557 174.600 -0.110 0.000 1.030 254 S CA 1.328 59.340 58.200 -0.313 0.000 1.002 254 S CB -0.036 63.049 63.200 -0.192 0.000 0.829 254 S HN 0.458 nan 8.310 nan 0.000 0.467 255 A N 0.502 123.248 122.820 -0.123 0.000 1.898 255 A HA -0.002 4.367 4.320 0.081 0.000 0.214 255 A C 2.109 179.666 177.584 -0.045 0.000 1.183 255 A CA 1.379 53.377 52.037 -0.065 0.000 0.622 255 A CB -0.856 18.105 19.000 -0.064 0.000 0.824 255 A HN 0.663 nan 8.150 nan 0.000 0.444 256 Q N -0.226 119.539 119.800 -0.058 0.000 2.181 256 Q HA -0.168 4.221 4.340 0.081 0.000 0.205 256 Q C 1.803 177.802 176.000 -0.002 0.000 0.980 256 Q CA 2.097 57.883 55.803 -0.028 0.000 0.862 256 Q CB -0.118 28.600 28.738 -0.033 0.000 0.905 256 Q HN 0.769 nan 8.270 nan 0.000 0.429 257 T N -5.335 109.228 114.554 0.016 0.000 3.040 257 T HA 0.293 4.691 4.350 0.081 0.000 0.250 257 T C 1.207 175.930 174.700 0.039 0.000 1.058 257 T CA 0.446 62.578 62.100 0.054 0.000 0.988 257 T CB 0.655 69.618 68.868 0.158 0.000 0.993 257 T HN 0.422 nan 8.240 nan 0.000 0.519 258 G N 1.722 110.538 108.800 0.027 0.000 2.168 258 G HA2 -0.237 3.771 3.960 0.081 0.000 0.257 258 G HA3 -0.237 3.771 3.960 0.081 0.000 0.257 258 G C -0.065 174.850 174.900 0.026 0.000 0.997 258 G CA 0.406 45.514 45.100 0.014 0.000 0.708 258 G HN 0.679 nan 8.290 nan 0.000 0.520 259 I N 1.162 121.781 120.570 0.081 0.000 2.339 259 I HA 0.617 4.836 4.170 0.081 0.000 0.290 259 I C 0.863 177.057 176.117 0.130 0.000 0.994 259 I CA -0.441 60.907 61.300 0.080 0.000 1.191 259 I CB 1.703 39.755 38.000 0.087 0.000 1.343 259 I HN 0.262 nan 8.210 nan 0.000 0.458 260 A N 5.453 128.311 122.820 0.063 0.000 2.462 260 A HA 0.248 4.617 4.320 0.081 0.000 0.243 260 A C 1.350 178.990 177.584 0.093 0.000 1.076 260 A CA -0.346 51.727 52.037 0.059 0.000 0.773 260 A CB 0.458 19.472 19.000 0.023 0.000 1.010 260 A HN 0.662 nan 8.150 nan 0.000 0.493 261 V N 2.671 122.643 119.914 0.097 0.000 2.324 261 V HA -0.269 3.900 4.120 0.081 0.000 0.250 261 V C 2.284 178.385 176.094 0.012 0.000 1.060 261 V CA 2.330 64.697 62.300 0.111 0.000 1.042 261 V CB -0.856 31.003 31.823 0.059 0.000 0.650 261 V HN 0.800 nan 8.190 nan 0.000 0.450 262 L N -0.471 120.748 121.223 -0.007 0.000 2.291 262 L HA -0.088 4.301 4.340 0.081 0.000 0.214 262 L C 2.114 178.973 176.870 -0.019 0.000 1.120 262 L CA 0.888 55.708 54.840 -0.034 0.000 0.799 262 L CB -0.574 41.483 42.059 -0.004 0.000 0.925 262 L HN 0.348 nan 8.230 nan 0.000 0.446 263 D N -0.223 120.174 120.400 -0.005 0.000 2.137 263 D HA -0.158 4.531 4.640 0.081 0.000 0.202 263 D C 2.053 178.332 176.300 -0.036 0.000 0.970 263 D CA 0.954 54.950 54.000 -0.006 0.000 0.837 263 D CB 0.025 40.817 40.800 -0.012 0.000 0.981 263 D HN 0.101 nan 8.370 nan 0.000 0.475 264 M N 0.286 119.848 119.600 -0.064 0.000 2.213 264 M HA -0.114 4.414 4.480 0.081 0.000 0.263 264 M C 1.874 178.094 176.300 -0.134 0.000 1.062 264 M CA 1.093 56.308 55.300 -0.142 0.000 1.105 264 M CB -0.408 32.023 32.600 -0.282 0.000 1.385 264 M HN 0.030 nan 8.290 nan 0.000 0.417 265 C N -0.627 118.571 119.300 -0.170 0.000 2.446 265 C HA -0.003 4.505 4.460 0.081 0.000 0.277 265 C C 2.847 177.824 174.990 -0.022 0.000 1.275 265 C CA 0.845 59.683 59.018 -0.300 0.000 1.727 265 C CB -1.679 25.718 27.740 -0.573 0.000 2.010 265 C HN 0.693 nan 8.230 nan 0.000 0.486 266 A N 0.607 123.441 122.820 0.023 0.000 1.902 266 A HA 0.040 4.409 4.320 0.081 0.000 0.217 266 A C 2.360 179.986 177.584 0.069 0.000 1.181 266 A CA 2.060 54.151 52.037 0.090 0.000 0.623 266 A CB -0.868 18.203 19.000 0.119 0.000 0.818 266 A HN 0.570 nan 8.150 nan 0.000 0.443 267 A N -0.392 122.447 122.820 0.030 0.000 1.902 267 A HA -0.083 4.285 4.320 0.081 0.000 0.217 267 A C 2.217 179.797 177.584 -0.006 0.000 1.181 267 A CA 1.525 53.575 52.037 0.022 0.000 0.623 267 A CB -0.574 18.442 19.000 0.027 0.000 0.818 267 A HN 0.537 nan 8.150 nan 0.000 0.443 268 L N -0.546 120.666 121.223 -0.017 0.000 2.027 268 L HA -0.148 4.241 4.340 0.081 0.000 0.206 268 L C 2.548 179.410 176.870 -0.013 0.000 1.074 268 L CA 2.109 56.938 54.840 -0.018 0.000 0.745 268 L CB -0.369 41.727 42.059 0.062 0.000 0.898 268 L HN 0.491 nan 8.230 nan 0.000 0.433 269 K N 0.119 120.575 120.400 0.093 0.000 2.360 269 K HA -0.262 4.107 4.320 0.081 0.000 0.201 269 K C 1.782 178.336 176.600 -0.077 0.000 1.046 269 K CA 1.683 57.976 56.287 0.010 0.000 0.945 269 K CB 0.084 32.666 32.500 0.137 0.000 0.750 269 K HN 0.504 nan 8.250 nan 0.000 0.464 270 E N 0.173 120.349 120.200 -0.040 0.000 2.216 270 E HA -0.045 4.354 4.350 0.081 0.000 0.192 270 E C 1.958 178.532 176.600 -0.044 0.000 0.973 270 E CA -0.017 56.364 56.400 -0.031 0.000 0.851 270 E CB 0.106 29.816 29.700 0.018 0.000 0.804 270 E HN 0.263 nan 8.360 nan 0.000 0.477 271 L N 0.854 122.038 121.223 -0.065 0.000 2.027 271 L HA -0.154 4.235 4.340 0.081 0.000 0.206 271 L C 2.579 179.365 176.870 -0.140 0.000 1.074 271 L CA 0.898 55.702 54.840 -0.060 0.000 0.745 271 L CB -0.337 41.674 42.059 -0.080 0.000 0.898 271 L HN 0.269 nan 8.230 nan 0.000 0.433 272 L N -0.742 120.297 121.223 -0.307 0.000 2.012 272 L HA -0.293 4.096 4.340 0.081 0.000 0.210 272 L C 2.618 179.149 176.870 -0.565 0.000 1.073 272 L CA 1.604 56.048 54.840 -0.660 0.000 0.748 272 L CB -0.448 40.947 42.059 -1.108 0.000 0.891 272 L HN 0.371 nan 8.230 nan 0.000 0.431 273 Q N -0.805 118.813 119.800 -0.303 0.000 2.187 273 Q HA -0.077 4.311 4.340 0.081 0.000 0.199 273 Q C 1.288 177.293 176.000 0.008 0.000 0.957 273 Q CA 0.949 56.718 55.803 -0.057 0.000 0.857 273 Q CB 0.212 28.943 28.738 -0.011 0.000 0.929 273 Q HN 0.450 nan 8.270 nan 0.000 0.453 274 N N -0.920 117.777 118.700 -0.006 0.000 2.184 274 N HA 0.166 4.955 4.740 0.081 0.000 0.206 274 N C -0.044 175.501 175.510 0.057 0.000 1.151 274 N CA 0.818 53.890 53.050 0.037 0.000 0.878 274 N CB 1.450 39.966 38.487 0.049 0.000 1.014 274 N HN 0.223 nan 8.380 nan 0.000 0.512 275 G N 0.603 109.429 108.800 0.043 0.000 2.829 275 G HA2 -0.265 3.743 3.960 0.081 0.000 0.628 275 G HA3 -0.265 3.743 3.960 0.081 0.000 0.628 275 G C 0.454 175.438 174.900 0.140 0.000 1.412 275 G CA 0.049 45.193 45.100 0.074 0.000 0.864 275 G HN 0.096 nan 8.290 nan 0.000 0.544 276 M N 0.294 119.993 119.600 0.166 0.000 2.906 276 M HA 0.125 4.654 4.480 0.081 0.000 0.252 276 M C 1.230 177.621 176.300 0.152 0.000 1.359 276 M CA 0.908 56.373 55.300 0.274 0.000 1.239 276 M CB -0.111 32.661 32.600 0.286 0.000 1.229 276 M HN 1.213 nan 8.290 nan 0.000 0.547 277 N N 1.423 120.181 118.700 0.098 0.000 2.688 277 N HA -0.152 4.636 4.740 0.081 0.000 0.305 277 N C 0.242 175.750 175.510 -0.002 0.000 1.206 277 N CA 0.741 53.819 53.050 0.046 0.000 0.738 277 N CB -1.067 37.446 38.487 0.043 0.000 0.999 277 N HN 0.650 nan 8.380 nan 0.000 0.559 278 G N 1.383 110.170 108.800 -0.022 0.000 2.391 278 G HA2 -0.232 3.777 3.960 0.081 0.000 0.204 278 G HA3 -0.232 3.777 3.960 0.081 0.000 0.204 278 G C -0.081 174.742 174.900 -0.128 0.000 1.012 278 G CA -0.037 45.019 45.100 -0.074 0.000 0.651 278 G HN 0.798 nan 8.290 nan 0.000 0.494 279 R N 0.928 121.335 120.500 -0.156 0.000 2.740 279 R HA 0.668 5.056 4.340 0.081 0.000 0.282 279 R C -0.070 176.251 176.300 0.035 0.000 0.969 279 R CA -0.039 55.911 56.100 -0.250 0.000 0.918 279 R CB 1.824 31.595 30.300 -0.881 0.000 1.175 279 R HN 0.333 nan 8.270 nan 0.000 0.464 280 T N -1.210 113.393 114.554 0.083 0.000 2.948 280 T HA 0.677 5.076 4.350 0.081 0.000 0.285 280 T C 0.146 175.079 174.700 0.388 0.000 1.019 280 T CA -0.794 61.445 62.100 0.232 0.000 1.013 280 T CB 1.111 70.074 68.868 0.157 0.000 1.117 280 T HN 0.367 nan 8.240 nan 0.000 0.533 281 I N 1.623 122.368 120.570 0.292 0.000 2.447 281 I HA 0.301 4.520 4.170 0.081 0.000 0.287 281 I C -0.073 176.010 176.117 -0.056 0.000 1.023 281 I CA -1.133 60.206 61.300 0.065 0.000 1.083 281 I CB 1.645 39.426 38.000 -0.364 0.000 1.245 281 I HN 0.734 nan 8.210 nan 0.000 0.434 282 L N 7.090 128.255 121.223 -0.095 0.000 3.833 282 L HA -0.314 4.075 4.340 0.081 0.000 0.447 282 L C 1.262 178.234 176.870 0.169 0.000 1.213 282 L CA 0.875 55.705 54.840 -0.017 0.000 0.801 282 L CB -1.718 40.236 42.059 -0.174 0.000 1.676 282 L HN 1.166 nan 8.230 nan 0.000 0.883 283 G N -1.614 107.280 108.800 0.157 0.000 2.205 283 G HA2 -0.325 3.684 3.960 0.081 0.000 0.261 283 G HA3 -0.325 3.684 3.960 0.081 0.000 0.261 283 G C 0.285 175.305 174.900 0.201 0.000 0.980 283 G CA 0.439 45.638 45.100 0.165 0.000 0.632 283 G HN 0.554 nan 8.290 nan 0.000 0.533 284 S N -0.264 115.609 115.700 0.290 0.000 2.501 284 S HA 0.727 5.246 4.470 0.081 0.000 0.301 284 S C 0.193 174.966 174.600 0.287 0.000 1.096 284 S CA 0.577 58.962 58.200 0.309 0.000 1.063 284 S CB 1.705 65.178 63.200 0.456 0.000 1.042 284 S HN 0.873 nan 8.310 nan 0.000 0.494 285 T N 2.699 117.371 114.554 0.197 0.000 2.944 285 T HA 0.713 5.112 4.350 0.081 0.000 0.284 285 T C -0.197 174.589 174.700 0.144 0.000 1.010 285 T CA -0.101 62.107 62.100 0.180 0.000 1.025 285 T CB -0.111 68.830 68.868 0.120 0.000 1.079 285 T HN 1.446 nan 8.240 nan 0.000 0.516 286 I N 0.261 120.904 120.570 0.123 0.000 8.362 286 I HA -0.114 4.104 4.170 0.081 0.000 0.126 286 I C -1.590 174.528 176.117 0.002 0.000 1.855 286 I CA -0.026 61.306 61.300 0.054 0.000 2.037 286 I CB -1.230 36.768 38.000 -0.003 0.000 3.817 286 I HN 0.670 nan 8.210 nan 0.000 0.169 287 L N 4.643 125.848 121.223 -0.030 0.000 2.315 287 L HA 0.473 4.862 4.340 0.081 0.000 0.283 287 L C 0.650 177.231 176.870 -0.482 0.000 1.089 287 L CA -0.080 54.670 54.840 -0.150 0.000 0.833 287 L CB 0.822 42.935 42.059 0.090 0.000 1.170 287 L HN 0.680 nan 8.230 nan 0.000 0.442 288 E N 2.882 122.344 120.200 -1.231 0.000 2.289 288 E HA 0.055 4.454 4.350 0.081 0.000 0.278 288 E C -0.140 176.095 176.600 -0.608 0.000 1.032 288 E CA -0.258 55.549 56.400 -0.987 0.000 0.854 288 E CB 0.904 29.766 29.700 -1.397 0.000 1.046 288 E HN 0.574 nan 8.360 nan 0.000 0.409 289 D N 2.762 122.953 120.400 -0.349 0.000 2.540 289 D HA 0.006 4.695 4.640 0.081 0.000 0.229 289 D C -0.233 175.957 176.300 -0.183 0.000 1.250 289 D CA -0.036 53.836 54.000 -0.215 0.000 0.817 289 D CB 0.035 40.701 40.800 -0.223 0.000 1.060 289 D HN 0.538 nan 8.370 nan 0.000 0.508 290 E N 0.079 120.121 120.200 -0.263 0.000 2.437 290 E HA 0.178 4.577 4.350 0.081 0.000 0.195 290 E C -0.663 175.654 176.600 -0.471 0.000 1.029 290 E CA -0.241 55.951 56.400 -0.345 0.000 0.948 290 E CB 0.210 29.679 29.700 -0.384 0.000 1.082 290 E HN 0.224 nan 8.360 nan 0.000 0.456 291 F N 1.262 121.211 119.950 -0.003 0.000 2.449 291 F HA 0.158 4.733 4.527 0.080 0.000 0.342 291 F C 1.042 176.931 175.800 0.149 0.000 1.127 291 F CA -1.080 56.992 58.000 0.120 0.000 0.975 291 F CB 1.444 40.632 39.000 0.314 0.000 1.146 291 F HN -0.195 nan 8.300 nan 0.000 0.444 292 T N 0.306 115.060 114.554 0.332 0.000 2.828 292 T HA 0.203 4.601 4.350 0.081 0.000 0.290 292 T C -2.032 172.881 174.700 0.355 0.000 1.019 292 T CA -1.634 60.682 62.100 0.361 0.000 1.031 292 T CB 1.297 70.453 68.868 0.479 0.000 1.001 292 T HN 0.268 nan 8.240 nan 0.000 0.531 293 P HA -0.033 nan 4.420 nan 0.000 0.218 293 P C 1.031 178.334 177.300 0.006 0.000 1.148 293 P CA 1.015 64.123 63.100 0.013 0.000 0.822 293 P CB -0.190 31.373 31.700 -0.227 0.000 0.784 294 F N -0.179 119.833 119.950 0.104 0.000 2.146 294 F HA -0.123 4.455 4.527 0.084 0.000 0.298 294 F C 1.922 177.794 175.800 0.121 0.000 1.096 294 F CA 1.131 59.192 58.000 0.102 0.000 1.275 294 F CB -1.723 37.339 39.000 0.102 0.000 1.008 294 F HN -0.083 nan 8.300 nan 0.000 0.480 295 D N 0.284 120.916 120.400 0.386 0.000 2.178 295 D HA -0.101 4.587 4.640 0.081 0.000 0.202 295 D C 2.502 178.980 176.300 0.298 0.000 0.974 295 D CA 0.961 55.133 54.000 0.287 0.000 0.841 295 D CB -0.525 40.471 40.800 0.326 0.000 0.953 295 D HN 0.149 nan 8.370 nan 0.000 0.478 296 V N 0.459 120.565 119.914 0.320 0.000 2.346 296 V HA -0.160 4.008 4.120 0.081 0.000 0.244 296 V C 2.624 178.831 176.094 0.189 0.000 1.037 296 V CA 0.786 63.273 62.300 0.311 0.000 1.029 296 V CB -0.330 31.602 31.823 0.181 0.000 0.663 296 V HN 0.048 nan 8.190 nan 0.000 0.454 297 V N 0.457 120.442 119.914 0.119 0.000 2.324 297 V HA -0.319 3.850 4.120 0.081 0.000 0.250 297 V C 2.584 178.732 176.094 0.091 0.000 1.060 297 V CA 2.535 64.881 62.300 0.076 0.000 1.042 297 V CB -0.879 30.963 31.823 0.032 0.000 0.650 297 V HN 0.523 nan 8.190 nan 0.000 0.450 298 R N -0.152 120.415 120.500 0.113 0.000 2.081 298 R HA -0.238 4.151 4.340 0.081 0.000 0.235 298 R C 2.388 178.717 176.300 0.048 0.000 1.131 298 R CA 2.283 58.431 56.100 0.081 0.000 0.960 298 R CB -0.162 30.188 30.300 0.083 0.000 0.856 298 R HN 0.680 nan 8.270 nan 0.000 0.436 299 Q N -0.528 119.310 119.800 0.064 0.000 2.297 299 Q HA 0.039 4.428 4.340 0.081 0.000 0.203 299 Q C 0.105 176.158 176.000 0.089 0.000 0.931 299 Q CA 0.320 56.141 55.803 0.030 0.000 0.885 299 Q CB 0.392 29.083 28.738 -0.079 0.000 0.991 299 Q HN 0.333 nan 8.270 nan 0.000 0.498 300 C N 0.933 120.324 119.300 0.152 0.000 2.480 300 C HA 0.377 4.886 4.460 0.081 0.000 0.358 300 C C 0.930 175.961 174.990 0.068 0.000 1.309 300 C CA -0.693 58.402 59.018 0.128 0.000 2.465 300 C CB 0.938 28.750 27.740 0.121 0.000 2.379 300 C HN 0.513 nan 8.230 nan 0.000 0.642 301 S N 0.279 116.011 115.700 0.053 0.000 2.589 301 S HA 0.312 4.831 4.470 0.081 0.000 0.265 301 S C 1.201 175.819 174.600 0.030 0.000 1.342 301 S CA 0.299 58.518 58.200 0.031 0.000 1.005 301 S CB 0.679 63.891 63.200 0.020 0.000 0.909 301 S HN 0.962 nan 8.310 nan 0.000 0.555 302 G N 1.097 109.910 108.800 0.021 0.000 2.880 302 G HA2 0.229 4.238 3.960 0.081 0.000 0.209 302 G HA3 0.229 4.238 3.960 0.081 0.000 0.209 302 G C -0.189 174.721 174.900 0.016 0.000 1.157 302 G CA 0.062 45.173 45.100 0.017 0.000 0.779 302 G HN 0.590 nan 8.290 nan 0.000 0.539 303 V N 1.766 121.692 119.914 0.020 0.000 2.357 303 V HA 0.291 4.459 4.120 0.081 0.000 0.284 303 V C 0.147 176.269 176.094 0.047 0.000 1.018 303 V CA -0.705 61.610 62.300 0.026 0.000 0.841 303 V CB 1.184 33.018 31.823 0.018 0.000 0.991 303 V HN 0.061 nan 8.190 nan 0.000 0.437 304 T N 5.710 120.296 114.554 0.053 0.000 2.916 304 T HA 0.153 4.552 4.350 0.081 0.000 0.303 304 T C -0.104 174.688 174.700 0.154 0.000 1.025 304 T CA 0.196 62.344 62.100 0.081 0.000 1.142 304 T CB 0.081 68.977 68.868 0.047 0.000 0.947 304 T HN 0.432 nan 8.240 nan 0.000 0.544 305 F N 4.788 124.727 119.950 -0.019 0.000 2.515 305 F HA 0.252 4.827 4.527 0.080 0.000 0.353 305 F C 0.683 176.467 175.800 -0.027 0.000 1.213 305 F CA -1.455 56.534 58.000 -0.020 0.000 1.194 305 F CB -0.978 38.011 39.000 -0.019 0.000 1.488 305 F HN 0.562 nan 8.300 nan 0.000 0.619 306 Q N 0.000 119.850 119.800 0.083 0.000 2.315 306 Q HA 0.000 4.389 4.340 0.081 0.000 0.214 306 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 306 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481