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 2h1y_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQYALLFPG QGSQCIGMGK SFYEGHTLAK ELFERASNAL KVDMKKTLFE DATA SEQUENCE ENELLKESAY TQPAIYLVSY IAYQLLNKQA NGGLKPVFAL GHSLGEVSAV DATA SEQUENCE SLSGALDFEK ALKLTHQRGK MMQEACANKD ASMMVVLGVS EESLLSLCQR DATA SEQUENCE TKNVWCANFN GGMQVVLAGV KDDLKALEPT LKEMGAKRVV FLEMSVASHC DATA SEQUENCE PFLEPMIFKF QELLEKSLKD KFHFEIISNA TNEAYHNKAK AVELLSLQLT DATA SEQUENCE QPVRYQDCVK SNNDRVDIFF ELGCGSVLKG LNKRLSNKPT ISVGDNKGLD DATA SEQUENCE EAIEFLEEYV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.650 174.600 0.083 0.000 1.055 0 S CA 0.000 58.236 58.200 0.060 0.000 1.107 0 S CB 0.000 63.222 63.200 0.037 0.000 0.593 1 M N 2.945 122.619 119.600 0.124 0.000 2.061 1 M HA 0.345 4.731 4.480 -0.157 0.000 0.266 1 M C 0.574 176.974 176.300 0.167 0.000 1.284 1 M CA 0.604 55.988 55.300 0.139 0.000 1.112 1 M CB 0.327 33.048 32.600 0.201 0.000 1.365 1 M HN 0.771 nan 8.290 nan 0.000 0.453 2 Q N -0.416 119.447 119.800 0.104 0.000 2.416 2 Q HA 0.508 4.754 4.340 -0.157 0.000 0.281 2 Q C -1.930 173.999 176.000 -0.118 0.000 1.067 2 Q CA -0.819 54.978 55.803 -0.011 0.000 0.809 2 Q CB 2.912 31.579 28.738 -0.118 0.000 1.418 2 Q HN 0.623 nan 8.270 nan 0.000 0.411 3 Y N -1.617 118.497 120.300 -0.309 0.000 2.545 3 Y HA 0.931 5.386 4.550 -0.158 0.000 0.348 3 Y C -1.198 174.304 175.900 -0.664 0.000 1.002 3 Y CA -1.258 56.485 58.100 -0.594 0.000 1.039 3 Y CB 1.346 39.347 38.460 -0.766 0.000 1.271 3 Y HN 0.618 nan 8.280 nan 0.000 0.467 4 A N 2.489 124.851 122.820 -0.763 0.000 2.330 4 A HA 0.812 5.038 4.320 -0.157 0.000 0.329 4 A C -1.752 175.587 177.584 -0.408 0.000 1.135 4 A CA -0.812 50.706 52.037 -0.865 0.000 0.817 4 A CB 1.237 19.305 19.000 -1.553 0.000 1.269 4 A HN 0.626 nan 8.150 nan 0.000 0.469 5 L N 0.791 121.858 121.223 -0.260 0.000 2.317 5 L HA 0.597 4.843 4.340 -0.157 0.000 0.281 5 L C -0.451 176.442 176.870 0.037 0.000 1.024 5 L CA 0.007 54.806 54.840 -0.070 0.000 0.810 5 L CB 1.182 43.236 42.059 -0.008 0.000 1.240 5 L HN 0.585 nan 8.230 nan 0.000 0.427 6 L N 3.325 124.514 121.223 -0.056 0.000 2.362 6 L HA 0.527 4.773 4.340 -0.157 0.000 0.275 6 L C -1.186 175.584 176.870 -0.166 0.000 0.998 6 L CA -0.353 54.529 54.840 0.071 0.000 0.820 6 L CB 1.587 43.726 42.059 0.133 0.000 1.270 6 L HN 0.328 nan 8.230 nan 0.000 0.415 7 F N 3.925 124.018 119.950 0.240 0.000 2.403 7 F HA 0.461 4.900 4.527 -0.146 0.000 0.355 7 F C -2.059 173.860 175.800 0.198 0.000 1.119 7 F CA -2.075 56.059 58.000 0.222 0.000 1.007 7 F CB 1.520 40.671 39.000 0.251 0.000 1.194 7 F HN 0.222 nan 8.300 nan 0.000 0.443 8 P HA 0.369 nan 4.420 nan 0.000 0.276 8 P C -0.151 177.267 177.300 0.197 0.000 1.252 8 P CA -0.119 63.076 63.100 0.158 0.000 0.802 8 P CB 1.652 33.399 31.700 0.078 0.000 1.035 9 G N -0.126 108.748 108.800 0.123 0.000 3.212 9 G HA2 0.305 4.171 3.960 -0.157 0.000 0.188 9 G HA3 0.305 4.171 3.960 -0.157 0.000 0.188 9 G C -0.812 174.130 174.900 0.069 0.000 1.254 9 G CA -0.543 44.647 45.100 0.149 0.000 0.957 9 G HN 0.504 nan 8.290 nan 0.000 0.596 10 Q N -0.722 119.125 119.800 0.078 0.000 2.364 10 Q HA 0.407 4.653 4.340 -0.157 0.000 0.267 10 Q C 1.126 177.125 176.000 -0.003 0.000 0.999 10 Q CA 1.568 57.402 55.803 0.051 0.000 0.886 10 Q CB 0.686 29.464 28.738 0.068 0.000 1.243 10 Q HN 1.337 nan 8.270 nan 0.000 0.415 11 G N 1.153 109.958 108.800 0.008 0.000 2.195 11 G HA2 -0.283 3.583 3.960 -0.157 0.000 0.224 11 G HA3 -0.283 3.583 3.960 -0.157 0.000 0.224 11 G C 0.589 175.483 174.900 -0.011 0.000 0.990 11 G CA 0.490 45.583 45.100 -0.013 0.000 0.639 11 G HN 0.782 nan 8.290 nan 0.000 0.514 12 S N 0.139 115.843 115.700 0.006 0.000 2.512 12 S HA 0.300 4.676 4.470 -0.157 0.000 0.216 12 S C 1.108 175.739 174.600 0.051 0.000 1.006 12 S CA 0.843 59.054 58.200 0.018 0.000 0.915 12 S CB 0.138 63.349 63.200 0.018 0.000 0.824 12 S HN 1.090 nan 8.310 nan 0.000 0.497 13 Q N 1.235 121.075 119.800 0.066 0.000 2.395 13 Q HA 0.347 4.594 4.340 -0.157 0.000 0.271 13 Q C -0.484 175.559 176.000 0.071 0.000 1.026 13 Q CA -0.029 55.825 55.803 0.085 0.000 0.900 13 Q CB 0.459 29.253 28.738 0.094 0.000 1.266 13 Q HN 0.341 nan 8.270 nan 0.000 0.430 14 C N 2.658 122.009 119.300 0.085 0.000 3.171 14 C HA 0.424 4.790 4.460 -0.157 0.000 0.336 14 C C -0.748 174.298 174.990 0.092 0.000 1.198 14 C CA -0.813 58.248 59.018 0.072 0.000 1.319 14 C CB 1.464 29.236 27.740 0.054 0.000 1.682 14 C HN 0.932 nan 8.230 nan 0.000 0.497 15 I N 3.858 124.475 120.570 0.077 0.000 2.662 15 I HA 0.407 4.483 4.170 -0.157 0.000 0.285 15 I C 1.405 177.579 176.117 0.096 0.000 1.161 15 I CA 2.624 63.980 61.300 0.093 0.000 1.415 15 I CB 0.571 38.610 38.000 0.065 0.000 1.385 15 I HN 1.056 nan 8.210 nan 0.000 0.552 16 G N 4.590 113.489 108.800 0.165 0.000 2.159 16 G HA2 -0.317 3.549 3.960 -0.157 0.000 0.227 16 G HA3 -0.317 3.549 3.960 -0.157 0.000 0.227 16 G C 1.072 176.054 174.900 0.136 0.000 0.986 16 G CA 0.336 45.500 45.100 0.107 0.000 0.651 16 G HN 0.524 nan 8.290 nan 0.000 0.523 17 M N -0.136 119.594 119.600 0.218 0.000 2.270 17 M HA -0.189 4.197 4.480 -0.157 0.000 0.254 17 M C 2.273 178.710 176.300 0.228 0.000 1.072 17 M CA 2.777 58.205 55.300 0.213 0.000 1.077 17 M CB -0.321 32.434 32.600 0.259 0.000 1.288 17 M HN 0.586 nan 8.290 nan 0.000 0.424 18 G N -1.876 107.188 108.800 0.441 0.000 3.735 18 G HA2 0.123 3.989 3.960 -0.157 0.000 0.283 18 G HA3 0.123 3.989 3.960 -0.157 0.000 0.283 18 G C 0.927 176.056 174.900 0.381 0.000 1.007 18 G CA -0.260 45.136 45.100 0.493 0.000 0.821 18 G HN 0.299 nan 8.290 nan 0.000 0.505 19 K N 0.630 121.044 120.400 0.023 0.000 2.001 19 K HA -0.179 4.048 4.320 -0.157 0.000 0.214 19 K C 2.679 179.198 176.600 -0.136 0.000 1.050 19 K CA 1.953 57.955 56.287 -0.476 0.000 0.934 19 K CB -0.162 31.962 32.500 -0.627 0.000 0.718 19 K HN 0.221 nan 8.250 nan 0.000 0.443 20 S N -0.373 115.256 115.700 -0.117 0.000 2.374 20 S HA -0.177 4.199 4.470 -0.157 0.000 0.227 20 S C 1.808 176.487 174.600 0.132 0.000 1.037 20 S CA 1.495 59.656 58.200 -0.065 0.000 1.024 20 S CB -0.496 62.600 63.200 -0.173 0.000 0.861 20 S HN 0.404 nan 8.310 nan 0.000 0.456 21 F N -0.110 119.957 119.950 0.195 0.000 2.046 21 F HA -0.123 4.310 4.527 -0.157 0.000 0.297 21 F C 2.340 178.343 175.800 0.338 0.000 1.123 21 F CA 1.570 59.734 58.000 0.273 0.000 1.199 21 F CB -0.739 38.412 39.000 0.252 0.000 0.972 21 F HN 0.285 nan 8.300 nan 0.000 0.474 22 Y N 1.131 121.685 120.300 0.423 0.000 2.096 22 Y HA -0.355 4.100 4.550 -0.159 0.000 0.278 22 Y C 2.256 178.247 175.900 0.152 0.000 1.192 22 Y CA 2.240 60.502 58.100 0.270 0.000 1.143 22 Y CB -0.411 38.109 38.460 0.101 0.000 0.963 22 Y HN 0.103 nan 8.280 nan 0.000 0.505 23 E N -1.208 119.089 120.200 0.162 0.000 2.216 23 E HA -0.025 4.231 4.350 -0.157 0.000 0.192 23 E C 2.196 178.773 176.600 -0.038 0.000 0.988 23 E CA 0.741 57.150 56.400 0.014 0.000 0.834 23 E CB -0.245 29.474 29.700 0.030 0.000 0.772 23 E HN 0.582 nan 8.360 nan 0.000 0.479 24 G N -0.648 108.160 108.800 0.013 0.000 2.683 24 G HA2 -0.047 3.819 3.960 -0.157 0.000 0.213 24 G HA3 -0.047 3.819 3.960 -0.157 0.000 0.213 24 G C -0.182 174.384 174.900 -0.557 0.000 1.142 24 G CA 0.135 45.095 45.100 -0.232 0.000 0.793 24 G HN 0.184 nan 8.290 nan 0.000 0.534 25 H N -1.697 117.382 119.070 0.016 0.000 2.877 25 H HA 0.351 4.814 4.556 -0.156 0.000 0.347 25 H C 0.739 176.043 175.328 -0.041 0.000 1.042 25 H CA -0.464 55.581 56.048 -0.005 0.000 1.276 25 H CB 1.498 31.267 29.762 0.011 0.000 1.681 25 H HN -0.057 nan 8.280 nan 0.000 0.521 26 T N 2.076 116.656 114.554 0.042 0.000 2.737 26 T HA -0.186 4.070 4.350 -0.157 0.000 0.269 26 T C 2.031 176.750 174.700 0.032 0.000 1.040 26 T CA 1.237 63.339 62.100 0.002 0.000 1.142 26 T CB 0.037 68.904 68.868 -0.001 0.000 0.861 26 T HN 0.464 nan 8.240 nan 0.000 0.456 27 L N 0.438 121.693 121.223 0.054 0.000 2.042 27 L HA -0.142 4.104 4.340 -0.157 0.000 0.210 27 L C 2.839 179.742 176.870 0.055 0.000 1.076 27 L CA 1.479 56.336 54.840 0.027 0.000 0.749 27 L CB -0.567 41.483 42.059 -0.016 0.000 0.893 27 L HN 0.308 nan 8.230 nan 0.000 0.432 28 A N -0.271 122.614 122.820 0.107 0.000 1.902 28 A HA -0.251 3.975 4.320 -0.157 0.000 0.217 28 A C 2.242 180.061 177.584 0.391 0.000 1.181 28 A CA 1.831 54.013 52.037 0.241 0.000 0.623 28 A CB -0.380 18.829 19.000 0.348 0.000 0.818 28 A HN 0.384 nan 8.150 nan 0.000 0.443 29 K N -0.627 119.869 120.400 0.159 0.000 2.063 29 K HA -0.191 4.035 4.320 -0.157 0.000 0.208 29 K C 2.146 178.898 176.600 0.253 0.000 1.048 29 K CA 1.607 57.936 56.287 0.070 0.000 0.928 29 K CB -0.137 32.207 32.500 -0.260 0.000 0.713 29 K HN 0.699 nan 8.250 nan 0.000 0.442 30 E N 0.860 121.150 120.200 0.150 0.000 2.150 30 E HA -0.169 4.087 4.350 -0.157 0.000 0.193 30 E C 1.861 178.554 176.600 0.155 0.000 0.985 30 E CA 0.778 57.257 56.400 0.131 0.000 0.814 30 E CB 0.090 29.831 29.700 0.068 0.000 0.752 30 E HN 0.227 nan 8.360 nan 0.000 0.466 31 L N -0.352 120.946 121.223 0.124 0.000 2.179 31 L HA -0.056 4.190 4.340 -0.157 0.000 0.208 31 L C 2.163 179.147 176.870 0.189 0.000 1.096 31 L CA 0.506 55.357 54.840 0.018 0.000 0.779 31 L CB -0.303 41.589 42.059 -0.278 0.000 0.922 31 L HN 0.136 nan 8.230 nan 0.000 0.443 32 F N 0.673 120.770 119.950 0.244 0.000 2.126 32 F HA -0.261 4.179 4.527 -0.146 0.000 0.299 32 F C 2.579 178.494 175.800 0.192 0.000 1.096 32 F CA 1.496 59.643 58.000 0.245 0.000 1.255 32 F CB -0.072 39.121 39.000 0.322 0.000 0.997 32 F HN 0.028 nan 8.300 nan 0.000 0.479 33 E N 0.125 120.547 120.200 0.369 0.000 2.017 33 E HA -0.163 4.093 4.350 -0.157 0.000 0.193 33 E C 2.287 178.998 176.600 0.186 0.000 0.997 33 E CA 1.169 57.712 56.400 0.238 0.000 0.804 33 E CB -0.215 29.602 29.700 0.194 0.000 0.757 33 E HN 0.124 nan 8.360 nan 0.000 0.448 34 R N -0.156 120.468 120.500 0.206 0.000 2.119 34 R HA -0.199 4.047 4.340 -0.157 0.000 0.246 34 R C 2.224 178.615 176.300 0.152 0.000 1.146 34 R CA 1.359 57.582 56.100 0.206 0.000 0.962 34 R CB -0.525 29.969 30.300 0.324 0.000 0.863 34 R HN 0.207 nan 8.270 nan 0.000 0.442 35 A N 0.591 123.524 122.820 0.189 0.000 1.858 35 A HA -0.150 4.076 4.320 -0.157 0.000 0.216 35 A C 2.328 179.926 177.584 0.024 0.000 1.190 35 A CA 1.833 53.884 52.037 0.023 0.000 0.617 35 A CB -0.551 18.474 19.000 0.042 0.000 0.827 35 A HN 0.271 nan 8.150 nan 0.000 0.443 36 S N 0.837 116.589 115.700 0.088 0.000 2.374 36 S HA -0.201 4.175 4.470 -0.157 0.000 0.227 36 S C 1.901 176.522 174.600 0.036 0.000 1.037 36 S CA 1.558 59.800 58.200 0.069 0.000 1.024 36 S CB -0.552 62.705 63.200 0.095 0.000 0.861 36 S HN 0.682 nan 8.310 nan 0.000 0.456 37 N N 2.077 120.801 118.700 0.040 0.000 2.058 37 N HA -0.017 4.629 4.740 -0.157 0.000 0.191 37 N C 1.911 177.411 175.510 -0.017 0.000 1.037 37 N CA 1.424 54.484 53.050 0.017 0.000 0.848 37 N CB -0.881 37.624 38.487 0.030 0.000 1.021 37 N HN 0.424 nan 8.380 nan 0.000 0.422 38 A N 1.016 123.812 122.820 -0.041 0.000 1.902 38 A HA -0.037 4.189 4.320 -0.157 0.000 0.217 38 A C 2.244 179.763 177.584 -0.109 0.000 1.181 38 A CA 1.084 53.066 52.037 -0.092 0.000 0.623 38 A CB -0.669 18.235 19.000 -0.161 0.000 0.818 38 A HN 0.245 nan 8.150 nan 0.000 0.443 39 L N -2.631 118.536 121.223 -0.094 0.000 2.509 39 L HA 0.090 4.336 4.340 -0.157 0.000 0.222 39 L C 0.499 177.336 176.870 -0.054 0.000 1.123 39 L CA 0.272 55.047 54.840 -0.108 0.000 0.856 39 L CB 0.085 42.117 42.059 -0.046 0.000 0.985 39 L HN 0.261 nan 8.230 nan 0.000 0.456 40 K N -0.033 120.350 120.400 -0.028 0.000 3.117 40 K HA -0.140 4.086 4.320 -0.157 0.000 0.269 40 K C -1.154 175.449 176.600 0.006 0.000 1.098 40 K CA 0.387 56.667 56.287 -0.011 0.000 0.785 40 K CB -1.393 31.094 32.500 -0.022 0.000 1.242 40 K HN 0.136 nan 8.250 nan 0.000 0.491 41 V N -0.703 119.220 119.914 0.015 0.000 3.049 41 V HA 0.305 4.331 4.120 -0.157 0.000 0.309 41 V C -0.431 175.662 176.094 -0.002 0.000 1.148 41 V CA -1.155 61.143 62.300 -0.004 0.000 0.990 41 V CB 2.082 33.897 31.823 -0.013 0.000 1.039 41 V HN 0.165 nan 8.190 nan 0.000 0.430 42 D N 2.894 123.278 120.400 -0.026 0.000 2.339 42 D HA 0.198 4.744 4.640 -0.157 0.000 0.256 42 D C 0.616 176.896 176.300 -0.033 0.000 1.214 42 D CA -0.167 53.820 54.000 -0.021 0.000 0.877 42 D CB 1.405 42.182 40.800 -0.038 0.000 1.111 42 D HN 0.366 nan 8.370 nan 0.000 0.478 43 M N 3.403 123.013 119.600 0.016 0.000 2.476 43 M HA 0.006 4.392 4.480 -0.157 0.000 0.262 43 M C 1.668 177.921 176.300 -0.078 0.000 1.111 43 M CA 0.526 55.855 55.300 0.049 0.000 1.127 43 M CB -0.270 32.422 32.600 0.153 0.000 1.376 43 M HN 0.352 nan 8.290 nan 0.000 0.465 44 K N 0.781 121.029 120.400 -0.252 0.000 2.002 44 K HA -0.159 4.067 4.320 -0.157 0.000 0.209 44 K C 2.002 178.122 176.600 -0.801 0.000 1.048 44 K CA 1.512 57.287 56.287 -0.854 0.000 0.930 44 K CB 0.032 32.211 32.500 -0.534 0.000 0.714 44 K HN 0.183 nan 8.250 nan 0.000 0.438 45 K N -0.200 119.999 120.400 -0.335 0.000 2.103 45 K HA -0.026 4.200 4.320 -0.157 0.000 0.204 45 K C 2.030 178.541 176.600 -0.148 0.000 1.052 45 K CA 1.454 57.633 56.287 -0.180 0.000 0.945 45 K CB 0.043 32.487 32.500 -0.094 0.000 0.722 45 K HN 0.095 nan 8.250 nan 0.000 0.443 46 T N 1.460 115.926 114.554 -0.148 0.000 2.833 46 T HA -0.061 4.195 4.350 -0.157 0.000 0.269 46 T C 1.557 176.224 174.700 -0.054 0.000 1.054 46 T CA 0.939 62.987 62.100 -0.087 0.000 1.135 46 T CB -0.026 68.802 68.868 -0.067 0.000 0.869 46 T HN 0.112 nan 8.240 nan 0.000 0.466 47 L N -1.173 119.963 121.223 -0.146 0.000 2.354 47 L HA 0.282 4.528 4.340 -0.157 0.000 0.212 47 L C 1.953 178.917 176.870 0.158 0.000 1.091 47 L CA 0.866 55.692 54.840 -0.023 0.000 0.828 47 L CB -0.351 41.731 42.059 0.039 0.000 0.973 47 L HN 0.315 nan 8.230 nan 0.000 0.461 48 F N 0.766 120.698 119.950 -0.030 0.000 2.437 48 F HA 0.093 4.529 4.527 -0.152 0.000 0.288 48 F C 1.204 176.979 175.800 -0.043 0.000 1.085 48 F CA -0.453 57.508 58.000 -0.065 0.000 1.430 48 F CB 0.565 39.477 39.000 -0.145 0.000 1.120 48 F HN 0.065 nan 8.300 nan 0.000 0.556 49 E N 1.249 121.532 120.200 0.138 0.000 2.256 49 E HA 0.224 4.480 4.350 -0.157 0.000 0.267 49 E C -0.966 175.658 176.600 0.041 0.000 0.892 49 E CA -0.801 55.642 56.400 0.072 0.000 0.775 49 E CB 1.350 31.080 29.700 0.050 0.000 1.207 49 E HN 0.120 nan 8.360 nan 0.000 0.420 50 E N 1.946 122.165 120.200 0.031 0.000 2.652 50 E HA -0.100 4.156 4.350 -0.157 0.000 0.255 50 E C -0.031 176.575 176.600 0.009 0.000 0.952 50 E CA 0.799 57.212 56.400 0.021 0.000 0.947 50 E CB 0.085 29.795 29.700 0.017 0.000 0.912 50 E HN 0.733 nan 8.360 nan 0.000 0.489 51 N N 1.417 120.119 118.700 0.003 0.000 2.066 51 N HA -0.034 4.612 4.740 -0.157 0.000 0.232 51 N C 0.498 175.995 175.510 -0.021 0.000 1.316 51 N CA 0.288 53.329 53.050 -0.015 0.000 0.847 51 N CB 0.589 39.058 38.487 -0.030 0.000 1.165 51 N HN 0.445 nan 8.380 nan 0.000 0.471 52 E N -1.661 118.534 120.200 -0.008 0.000 4.459 52 E HA -0.202 4.054 4.350 -0.157 0.000 0.312 52 E C 0.537 177.132 176.600 -0.010 0.000 0.670 52 E CA 1.222 57.618 56.400 -0.006 0.000 1.781 52 E CB -1.589 28.104 29.700 -0.011 0.000 1.823 52 E HN 0.279 nan 8.360 nan 0.000 0.453 53 L N 0.380 121.577 121.223 -0.044 0.000 2.145 53 L HA 0.205 4.451 4.340 -0.157 0.000 0.201 53 L C 2.061 178.940 176.870 0.014 0.000 1.075 53 L CA 1.637 56.426 54.840 -0.086 0.000 0.773 53 L CB -0.368 41.526 42.059 -0.275 0.000 0.936 53 L HN 0.467 nan 8.230 nan 0.000 0.451 54 L N -0.280 120.958 121.223 0.025 0.000 2.450 54 L HA -0.260 3.986 4.340 -0.157 0.000 0.225 54 L C 2.021 178.951 176.870 0.101 0.000 1.145 54 L CA 1.513 56.409 54.840 0.093 0.000 0.801 54 L CB -0.497 41.603 42.059 0.069 0.000 0.924 54 L HN 0.399 nan 8.230 nan 0.000 0.447 55 K N -0.399 120.047 120.400 0.078 0.000 2.296 55 K HA -0.045 4.181 4.320 -0.157 0.000 0.200 55 K C 0.333 176.983 176.600 0.083 0.000 1.048 55 K CA 0.147 56.476 56.287 0.070 0.000 0.966 55 K CB 0.235 32.764 32.500 0.049 0.000 0.754 55 K HN 0.173 nan 8.250 nan 0.000 0.466 56 E N 0.561 120.834 120.200 0.121 0.000 2.289 56 E HA 0.059 4.315 4.350 -0.157 0.000 0.278 56 E C 0.618 177.269 176.600 0.085 0.000 1.032 56 E CA 0.017 56.488 56.400 0.119 0.000 0.854 56 E CB 1.474 31.290 29.700 0.192 0.000 1.046 56 E HN -0.059 nan 8.360 nan 0.000 0.409 57 S N 2.370 118.082 115.700 0.019 0.000 2.400 57 S HA -0.292 4.084 4.470 -0.157 0.000 0.234 57 S C 1.673 176.210 174.600 -0.104 0.000 1.049 57 S CA 1.626 59.809 58.200 -0.028 0.000 1.039 57 S CB -0.030 63.138 63.200 -0.053 0.000 0.856 57 S HN 0.672 nan 8.310 nan 0.000 0.465 58 A N -0.461 122.236 122.820 -0.204 0.000 2.067 58 A HA -0.031 4.195 4.320 -0.157 0.000 0.219 58 A C 1.633 178.845 177.584 -0.620 0.000 1.158 58 A CA 1.180 52.892 52.037 -0.542 0.000 0.661 58 A CB -0.479 18.044 19.000 -0.795 0.000 0.801 58 A HN 0.635 nan 8.150 nan 0.000 0.452 59 Y N -1.331 118.971 120.300 0.003 0.000 2.498 59 Y HA 0.053 4.517 4.550 -0.144 0.000 0.259 59 Y C 2.641 178.580 175.900 0.064 0.000 1.086 59 Y CA 0.862 59.002 58.100 0.066 0.000 1.287 59 Y CB -0.384 38.118 38.460 0.070 0.000 1.146 59 Y HN 0.181 nan 8.280 nan 0.000 0.523 60 T N 0.279 114.925 114.554 0.153 0.000 2.674 60 T HA -0.213 4.043 4.350 -0.157 0.000 0.265 60 T C 1.765 176.531 174.700 0.110 0.000 1.039 60 T CA 1.791 63.964 62.100 0.121 0.000 1.150 60 T CB -0.298 68.624 68.868 0.090 0.000 0.864 60 T HN 0.355 nan 8.240 nan 0.000 0.427 61 Q N 0.506 120.346 119.800 0.067 0.000 2.045 61 Q HA -0.110 4.136 4.340 -0.157 0.000 0.206 61 Q C -0.437 175.638 176.000 0.125 0.000 0.991 61 Q CA 1.620 57.469 55.803 0.076 0.000 0.851 61 Q CB -1.180 27.568 28.738 0.016 0.000 0.911 61 Q HN 0.484 nan 8.270 nan 0.000 0.418 62 P HA -0.047 nan 4.420 nan 0.000 0.225 62 P C 0.680 178.097 177.300 0.196 0.000 1.156 62 P CA 1.458 64.652 63.100 0.156 0.000 0.787 62 P CB 0.076 31.834 31.700 0.097 0.000 0.802 63 A N 0.389 123.313 122.820 0.173 0.000 1.872 63 A HA -0.094 4.132 4.320 -0.157 0.000 0.214 63 A C 2.303 179.994 177.584 0.177 0.000 1.187 63 A CA 1.092 53.226 52.037 0.162 0.000 0.614 63 A CB -1.456 17.642 19.000 0.163 0.000 0.826 63 A HN 0.083 nan 8.150 nan 0.000 0.442 64 I N -1.736 118.949 120.570 0.192 0.000 2.179 64 I HA -0.284 3.792 4.170 -0.157 0.000 0.242 64 I C 2.492 178.764 176.117 0.260 0.000 1.088 64 I CA 1.907 63.333 61.300 0.210 0.000 1.357 64 I CB -0.538 37.580 38.000 0.196 0.000 1.051 64 I HN 0.540 nan 8.210 nan 0.000 0.409 65 Y N 1.555 121.956 120.300 0.168 0.000 2.151 65 Y HA -0.291 4.197 4.550 -0.103 0.000 0.284 65 Y C 2.352 178.399 175.900 0.244 0.000 1.166 65 Y CA 1.546 59.762 58.100 0.194 0.000 1.163 65 Y CB -0.379 38.154 38.460 0.121 0.000 0.974 65 Y HN 0.064 nan 8.280 nan 0.000 0.511 66 L N -0.956 120.305 121.223 0.062 0.000 1.989 66 L HA -0.248 3.998 4.340 -0.157 0.000 0.211 66 L C 2.299 179.172 176.870 0.006 0.000 1.071 66 L CA 1.921 56.744 54.840 -0.028 0.000 0.749 66 L CB -0.602 41.430 42.059 -0.045 0.000 0.890 66 L HN 0.212 nan 8.230 nan 0.000 0.431 67 V N -0.995 118.990 119.914 0.118 0.000 2.343 67 V HA -0.263 3.763 4.120 -0.157 0.000 0.247 67 V C 2.582 178.812 176.094 0.226 0.000 1.051 67 V CA 1.863 64.311 62.300 0.246 0.000 1.036 67 V CB -0.444 31.570 31.823 0.317 0.000 0.654 67 V HN 0.415 nan 8.190 nan 0.000 0.451 68 S N -1.050 114.778 115.700 0.213 0.000 2.365 68 S HA -0.293 4.083 4.470 -0.157 0.000 0.225 68 S C 1.851 176.578 174.600 0.212 0.000 1.039 68 S CA 2.283 60.649 58.200 0.276 0.000 1.033 68 S CB -0.529 62.957 63.200 0.476 0.000 0.887 68 S HN 0.689 nan 8.310 nan 0.000 0.447 69 Y N 1.770 121.998 120.300 -0.119 0.000 2.128 69 Y HA -0.162 4.306 4.550 -0.137 0.000 0.284 69 Y C 2.004 177.818 175.900 -0.144 0.000 1.154 69 Y CA 1.500 59.473 58.100 -0.213 0.000 1.149 69 Y CB -0.342 37.815 38.460 -0.504 0.000 0.976 69 Y HN 0.186 nan 8.280 nan 0.000 0.505 70 I N -0.207 120.336 120.570 -0.044 0.000 2.179 70 I HA -0.342 3.734 4.170 -0.157 0.000 0.242 70 I C 2.709 178.526 176.117 -0.500 0.000 1.088 70 I CA 1.163 62.318 61.300 -0.242 0.000 1.357 70 I CB -0.892 37.002 38.000 -0.177 0.000 1.051 70 I HN 0.322 nan 8.210 nan 0.000 0.409 71 A N 0.381 122.931 122.820 -0.450 0.000 1.903 71 A HA -0.333 3.893 4.320 -0.157 0.000 0.219 71 A C 2.319 179.748 177.584 -0.259 0.000 1.191 71 A CA 2.189 53.990 52.037 -0.393 0.000 0.638 71 A CB -1.251 17.773 19.000 0.040 0.000 0.823 71 A HN 0.553 nan 8.150 nan 0.000 0.451 72 Y N 0.217 120.371 120.300 -0.243 0.000 2.133 72 Y HA -0.230 4.232 4.550 -0.147 0.000 0.287 72 Y C 2.677 178.406 175.900 -0.284 0.000 1.134 72 Y CA 2.213 60.193 58.100 -0.200 0.000 1.133 72 Y CB -0.270 38.134 38.460 -0.093 0.000 0.987 72 Y HN 0.321 nan 8.280 nan 0.000 0.502 73 Q N -0.092 119.618 119.800 -0.149 0.000 2.030 73 Q HA -0.186 4.060 4.340 -0.157 0.000 0.204 73 Q C 2.286 178.123 176.000 -0.272 0.000 0.986 73 Q CA 1.479 57.152 55.803 -0.217 0.000 0.843 73 Q CB -1.028 27.540 28.738 -0.284 0.000 0.904 73 Q HN 0.412 nan 8.270 nan 0.000 0.420 74 L N 0.351 121.357 121.223 -0.362 0.000 1.990 74 L HA -0.194 4.052 4.340 -0.157 0.000 0.213 74 L C 2.340 179.014 176.870 -0.327 0.000 1.072 74 L CA 1.422 56.025 54.840 -0.395 0.000 0.755 74 L CB -1.570 40.111 42.059 -0.630 0.000 0.889 74 L HN 0.252 nan 8.230 nan 0.000 0.432 75 L N -0.091 120.915 121.223 -0.362 0.000 1.994 75 L HA -0.217 4.029 4.340 -0.157 0.000 0.208 75 L C 2.288 178.953 176.870 -0.341 0.000 1.071 75 L CA 1.953 56.581 54.840 -0.354 0.000 0.745 75 L CB -1.138 40.670 42.059 -0.418 0.000 0.892 75 L HN 0.403 nan 8.230 nan 0.000 0.431 76 N N -0.018 118.426 118.700 -0.426 0.000 2.132 76 N HA -0.307 4.339 4.740 -0.157 0.000 0.191 76 N C 1.917 177.312 175.510 -0.191 0.000 1.015 76 N CA 1.894 54.733 53.050 -0.351 0.000 0.864 76 N CB -0.303 37.935 38.487 -0.416 0.000 1.006 76 N HN 0.460 nan 8.380 nan 0.000 0.430 77 K N -0.741 119.556 120.400 -0.172 0.000 2.365 77 K HA -0.076 4.150 4.320 -0.157 0.000 0.199 77 K C 1.146 177.691 176.600 -0.091 0.000 1.045 77 K CA 0.934 57.156 56.287 -0.109 0.000 0.962 77 K CB 0.153 32.592 32.500 -0.101 0.000 0.759 77 K HN 0.179 nan 8.250 nan 0.000 0.469 78 Q N -0.147 119.584 119.800 -0.116 0.000 2.378 78 Q HA 0.294 4.540 4.340 -0.157 0.000 0.229 78 Q C -0.329 175.617 176.000 -0.090 0.000 0.882 78 Q CA 0.216 55.963 55.803 -0.093 0.000 0.936 78 Q CB 1.032 29.710 28.738 -0.100 0.000 1.092 78 Q HN 0.320 nan 8.270 nan 0.000 0.535 79 A N 1.604 124.356 122.820 -0.113 0.000 2.488 79 A HA 0.083 4.309 4.320 -0.157 0.000 0.249 79 A C 0.152 177.713 177.584 -0.039 0.000 1.083 79 A CA -0.312 51.674 52.037 -0.085 0.000 0.768 79 A CB -0.098 18.843 19.000 -0.097 0.000 1.017 79 A HN 0.269 nan 8.150 nan 0.000 0.496 80 N N 1.696 120.384 118.700 -0.019 0.000 2.414 80 N HA 0.094 4.740 4.740 -0.157 0.000 0.268 80 N C 1.245 176.767 175.510 0.019 0.000 1.286 80 N CA 1.728 54.777 53.050 -0.002 0.000 0.896 80 N CB 0.181 38.669 38.487 0.002 0.000 1.093 80 N HN 1.315 nan 8.380 nan 0.000 0.480 81 G N 2.445 111.255 108.800 0.016 0.000 2.153 81 G HA2 -0.168 3.698 3.960 -0.157 0.000 0.252 81 G HA3 -0.168 3.698 3.960 -0.157 0.000 0.252 81 G C 0.615 175.540 174.900 0.041 0.000 0.994 81 G CA 0.618 45.737 45.100 0.033 0.000 0.698 81 G HN 1.360 nan 8.290 nan 0.000 0.521 82 G N -1.602 107.208 108.800 0.016 0.000 2.846 82 G HA2 0.015 3.881 3.960 -0.157 0.000 0.660 82 G HA3 0.015 3.881 3.960 -0.157 0.000 0.660 82 G C 0.014 174.944 174.900 0.049 0.000 1.464 82 G CA -0.298 44.804 45.100 0.003 0.000 0.891 82 G HN 1.287 nan 8.290 nan 0.000 0.552 83 L N 0.459 121.688 121.223 0.010 0.000 2.462 83 L HA 0.340 4.586 4.340 -0.157 0.000 0.272 83 L C 0.851 177.859 176.870 0.229 0.000 1.166 83 L CA 0.430 55.343 54.840 0.121 0.000 0.880 83 L CB 0.557 42.566 42.059 -0.083 0.000 1.142 83 L HN 0.527 nan 8.230 nan 0.000 0.473 84 K N 4.981 125.541 120.400 0.267 0.000 2.753 84 K HA 0.332 4.558 4.320 -0.157 0.000 0.185 84 K C -2.496 173.957 176.600 -0.244 0.000 1.071 84 K CA -1.428 54.919 56.287 0.100 0.000 0.999 84 K CB 1.101 33.651 32.500 0.083 0.000 1.244 84 K HN 0.305 nan 8.250 nan 0.000 0.594 85 P HA 0.021 nan 4.420 nan 0.000 0.279 85 P C 1.006 178.071 177.300 -0.391 0.000 1.252 85 P CA -0.580 62.149 63.100 -0.619 0.000 0.811 85 P CB 1.641 33.076 31.700 -0.443 0.000 1.035 86 V N 1.935 121.589 119.914 -0.432 0.000 2.427 86 V HA 0.013 4.039 4.120 -0.157 0.000 0.248 86 V C 0.458 176.589 176.094 0.061 0.000 1.051 86 V CA 1.575 63.783 62.300 -0.153 0.000 1.048 86 V CB -1.069 30.692 31.823 -0.104 0.000 0.666 86 V HN 0.609 nan 8.190 nan 0.000 0.456 87 F N -1.465 118.433 119.950 -0.088 0.000 2.745 87 F HA 0.896 5.327 4.527 -0.159 0.000 0.316 87 F C -0.768 175.042 175.800 0.017 0.000 1.155 87 F CA -0.998 57.015 58.000 0.022 0.000 0.937 87 F CB 0.880 39.902 39.000 0.036 0.000 1.361 87 F HN 0.075 nan 8.300 nan 0.000 0.472 88 A N 1.954 125.021 122.820 0.412 0.000 2.393 88 A HA 0.776 5.002 4.320 -0.157 0.000 0.306 88 A C -2.094 175.842 177.584 0.586 0.000 1.050 88 A CA -0.748 51.523 52.037 0.389 0.000 0.724 88 A CB 1.628 20.895 19.000 0.445 0.000 1.248 88 A HN 1.002 nan 8.150 nan 0.000 0.424 89 L N 2.324 123.893 121.223 0.578 0.000 2.386 89 L HA 0.806 5.052 4.340 -0.157 0.000 0.271 89 L C 0.280 177.478 176.870 0.548 0.000 0.993 89 L CA -0.438 54.716 54.840 0.523 0.000 0.819 89 L CB 2.074 44.445 42.059 0.519 0.000 1.294 89 L HN 0.917 nan 8.230 nan 0.000 0.414 90 G N 1.342 110.431 108.800 0.482 0.000 2.685 90 G HA2 0.376 4.242 3.960 -0.157 0.000 0.298 90 G HA3 0.376 4.242 3.960 -0.157 0.000 0.298 90 G C -1.849 173.308 174.900 0.427 0.000 1.277 90 G CA -0.309 45.080 45.100 0.482 0.000 0.986 90 G HN 0.621 nan 8.290 nan 0.000 0.487 91 H N 0.209 119.425 119.070 0.243 0.000 2.547 91 H HA 0.460 4.921 4.556 -0.159 0.000 0.342 91 H C 1.126 176.522 175.328 0.114 0.000 1.048 91 H CA 0.223 56.345 56.048 0.124 0.000 1.204 91 H CB 1.847 31.561 29.762 -0.081 0.000 1.493 91 H HN 0.585 nan 8.280 nan 0.000 0.511 92 S N 3.061 118.787 115.700 0.043 0.000 4.117 92 S HA -0.305 4.071 4.470 -0.157 0.000 0.538 92 S C 1.946 176.683 174.600 0.229 0.000 0.983 92 S CA 2.189 60.498 58.200 0.182 0.000 3.437 92 S CB -0.933 62.478 63.200 0.351 0.000 2.298 92 S HN 0.707 nan 8.310 nan 0.000 0.460 93 L N 2.329 123.691 121.223 0.232 0.000 2.353 93 L HA 0.040 4.286 4.340 -0.157 0.000 0.220 93 L C 2.160 179.164 176.870 0.222 0.000 1.133 93 L CA 2.597 57.551 54.840 0.190 0.000 0.798 93 L CB -2.018 40.137 42.059 0.160 0.000 0.922 93 L HN 0.627 nan 8.230 nan 0.000 0.445 94 G N -0.292 108.672 108.800 0.273 0.000 2.443 94 G HA2 -0.262 3.604 3.960 -0.157 0.000 0.219 94 G HA3 -0.262 3.604 3.960 -0.157 0.000 0.219 94 G C 1.429 176.494 174.900 0.275 0.000 1.131 94 G CA 0.586 45.889 45.100 0.338 0.000 0.775 94 G HN 0.562 nan 8.290 nan 0.000 0.547 95 E N -0.015 120.331 120.200 0.244 0.000 2.051 95 E HA -0.109 4.147 4.350 -0.157 0.000 0.192 95 E C 2.683 179.376 176.600 0.155 0.000 0.991 95 E CA 1.042 57.576 56.400 0.223 0.000 0.799 95 E CB -0.047 29.801 29.700 0.246 0.000 0.748 95 E HN 0.232 nan 8.360 nan 0.000 0.449 96 V N 0.725 120.725 119.914 0.143 0.000 2.252 96 V HA -0.336 3.690 4.120 -0.157 0.000 0.249 96 V C 2.380 178.474 176.094 0.000 0.000 1.056 96 V CA 2.070 64.416 62.300 0.076 0.000 1.022 96 V CB -0.845 31.018 31.823 0.065 0.000 0.641 96 V HN 0.264 nan 8.190 nan 0.000 0.445 97 S N 0.065 115.790 115.700 0.042 0.000 2.378 97 S HA -0.325 4.051 4.470 -0.157 0.000 0.229 97 S C 2.196 176.538 174.600 -0.431 0.000 1.052 97 S CA 1.920 60.128 58.200 0.014 0.000 1.084 97 S CB -0.713 62.544 63.200 0.095 0.000 0.950 97 S HN 0.714 nan 8.310 nan 0.000 0.440 98 A N 0.986 123.452 122.820 -0.591 0.000 1.858 98 A HA -0.071 4.155 4.320 -0.157 0.000 0.216 98 A C 2.376 179.899 177.584 -0.103 0.000 1.190 98 A CA 1.762 53.480 52.037 -0.531 0.000 0.617 98 A CB -1.106 17.873 19.000 -0.036 0.000 0.827 98 A HN 0.337 nan 8.150 nan 0.000 0.443 99 V N -0.023 119.881 119.914 -0.016 0.000 2.278 99 V HA -0.293 3.733 4.120 -0.157 0.000 0.251 99 V C 2.885 178.878 176.094 -0.168 0.000 1.062 99 V CA 2.577 64.876 62.300 -0.000 0.000 1.038 99 V CB -0.986 30.910 31.823 0.122 0.000 0.646 99 V HN 0.727 nan 8.190 nan 0.000 0.447 100 S N -0.465 115.164 115.700 -0.118 0.000 2.353 100 S HA -0.183 4.193 4.470 -0.157 0.000 0.222 100 S C 1.893 176.434 174.600 -0.098 0.000 1.035 100 S CA 1.984 60.139 58.200 -0.076 0.000 1.025 100 S CB -0.385 62.860 63.200 0.075 0.000 0.902 100 S HN 0.503 nan 8.310 nan 0.000 0.440 101 L N 1.076 122.219 121.223 -0.132 0.000 2.291 101 L HA 0.026 4.272 4.340 -0.157 0.000 0.214 101 L C 2.745 179.427 176.870 -0.314 0.000 1.120 101 L CA 0.894 55.562 54.840 -0.288 0.000 0.799 101 L CB -0.454 41.339 42.059 -0.443 0.000 0.925 101 L HN 0.338 nan 8.230 nan 0.000 0.446 102 S N -0.526 114.897 115.700 -0.461 0.000 2.399 102 S HA -0.095 4.281 4.470 -0.157 0.000 0.231 102 S C 1.512 175.866 174.600 -0.410 0.000 1.022 102 S CA 1.380 59.003 58.200 -0.962 0.000 0.983 102 S CB -0.074 62.629 63.200 -0.827 0.000 0.803 102 S HN 0.683 nan 8.310 nan 0.000 0.480 103 G N -1.078 107.517 108.800 -0.342 0.000 2.234 103 G HA2 -0.024 3.842 3.960 -0.157 0.000 0.153 103 G HA3 -0.024 3.842 3.960 -0.157 0.000 0.153 103 G C 0.498 175.218 174.900 -0.300 0.000 1.013 103 G CA 0.112 45.111 45.100 -0.169 0.000 0.712 103 G HN 0.711 nan 8.290 nan 0.000 0.491 104 A N -0.505 121.997 122.820 -0.530 0.000 2.307 104 A HA 0.747 4.973 4.320 -0.157 0.000 0.218 104 A C 0.292 177.715 177.584 -0.269 0.000 1.228 104 A CA 0.603 52.316 52.037 -0.540 0.000 0.857 104 A CB 0.247 18.649 19.000 -0.996 0.000 0.897 104 A HN 1.028 nan 8.150 nan 0.000 0.495 105 L N 0.740 121.854 121.223 -0.181 0.000 2.661 105 L HA 0.336 4.582 4.340 -0.157 0.000 0.263 105 L C -1.766 175.091 176.870 -0.023 0.000 0.956 105 L CA -0.662 54.110 54.840 -0.114 0.000 0.918 105 L CB 1.565 43.539 42.059 -0.143 0.000 1.280 105 L HN 0.082 nan 8.230 nan 0.000 0.416 106 D N 2.195 122.588 120.400 -0.012 0.000 2.378 106 D HA -0.003 4.543 4.640 -0.157 0.000 0.238 106 D C 1.143 177.492 176.300 0.082 0.000 1.180 106 D CA -0.083 53.954 54.000 0.062 0.000 0.895 106 D CB 0.671 41.490 40.800 0.031 0.000 1.192 106 D HN 0.385 nan 8.370 nan 0.000 0.438 107 F N 2.052 121.966 119.950 -0.059 0.000 2.024 107 F HA -0.301 4.164 4.527 -0.104 0.000 0.296 107 F C 2.182 177.907 175.800 -0.125 0.000 1.137 107 F CA 1.988 59.854 58.000 -0.223 0.000 1.200 107 F CB -0.177 38.561 39.000 -0.436 0.000 0.954 107 F HN 0.376 nan 8.300 nan 0.000 0.497 108 E N 0.308 120.335 120.200 -0.287 0.000 2.208 108 E HA -0.181 4.075 4.350 -0.157 0.000 0.193 108 E C 2.074 178.505 176.600 -0.281 0.000 0.988 108 E CA 1.092 57.259 56.400 -0.389 0.000 0.828 108 E CB -0.749 28.821 29.700 -0.217 0.000 0.763 108 E HN 0.502 nan 8.360 nan 0.000 0.478 109 K N 0.804 121.088 120.400 -0.195 0.000 2.097 109 K HA 0.003 4.229 4.320 -0.157 0.000 0.205 109 K C 2.201 178.655 176.600 -0.243 0.000 1.050 109 K CA 1.161 57.339 56.287 -0.180 0.000 0.938 109 K CB -0.109 32.312 32.500 -0.132 0.000 0.718 109 K HN 0.161 nan 8.250 nan 0.000 0.442 110 A N 1.292 123.919 122.820 -0.321 0.000 1.897 110 A HA -0.078 4.148 4.320 -0.157 0.000 0.215 110 A C 2.101 179.348 177.584 -0.562 0.000 1.181 110 A CA 0.923 52.646 52.037 -0.523 0.000 0.620 110 A CB -0.496 18.003 19.000 -0.834 0.000 0.821 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 L N -0.545 120.396 121.223 -0.470 0.000 2.012 111 L HA -0.241 4.005 4.340 -0.157 0.000 0.210 111 L C 2.610 179.365 176.870 -0.192 0.000 1.073 111 L CA 1.907 56.575 54.840 -0.288 0.000 0.748 111 L CB -0.414 41.436 42.059 -0.348 0.000 0.891 111 L HN 0.332 nan 8.230 nan 0.000 0.431 112 K N -0.370 119.907 120.400 -0.205 0.000 2.057 112 K HA -0.180 4.046 4.320 -0.157 0.000 0.206 112 K C 2.066 178.624 176.600 -0.069 0.000 1.050 112 K CA 1.134 57.340 56.287 -0.134 0.000 0.935 112 K CB -0.235 32.179 32.500 -0.144 0.000 0.715 112 K HN 0.077 nan 8.250 nan 0.000 0.439 113 L N 1.287 122.440 121.223 -0.117 0.000 2.017 113 L HA -0.209 4.037 4.340 -0.157 0.000 0.208 113 L C 2.380 179.264 176.870 0.022 0.000 1.073 113 L CA 2.200 56.999 54.840 -0.068 0.000 0.745 113 L CB -0.862 41.106 42.059 -0.152 0.000 0.894 113 L HN 0.318 nan 8.230 nan 0.000 0.432 114 T N -3.719 110.801 114.554 -0.057 0.000 2.708 114 T HA -0.299 3.957 4.350 -0.157 0.000 0.266 114 T C 2.071 176.762 174.700 -0.016 0.000 1.037 114 T CA 1.462 63.549 62.100 -0.022 0.000 1.146 114 T CB -1.031 67.799 68.868 -0.063 0.000 0.865 114 T HN 0.580 nan 8.240 nan 0.000 0.435 115 H N 1.024 120.018 119.070 -0.126 0.000 2.390 115 H HA -0.117 4.335 4.556 -0.172 0.000 0.298 115 H C 2.370 177.603 175.328 -0.157 0.000 1.106 115 H CA 2.191 58.121 56.048 -0.197 0.000 1.297 115 H CB -0.241 29.384 29.762 -0.229 0.000 1.375 115 H HN 0.355 nan 8.280 nan 0.000 0.509 116 Q N 1.086 120.896 119.800 0.015 0.000 2.079 116 Q HA -0.077 4.169 4.340 -0.157 0.000 0.200 116 Q C 2.684 178.658 176.000 -0.043 0.000 0.974 116 Q CA 1.445 57.254 55.803 0.009 0.000 0.840 116 Q CB -0.390 28.411 28.738 0.105 0.000 0.898 116 Q HN 0.413 nan 8.270 nan 0.000 0.430 117 R N -0.967 119.538 120.500 0.008 0.000 2.091 117 R HA -0.138 4.108 4.340 -0.157 0.000 0.238 117 R C 2.015 178.174 176.300 -0.235 0.000 1.136 117 R CA 1.605 57.588 56.100 -0.195 0.000 0.959 117 R CB -0.658 29.539 30.300 -0.172 0.000 0.856 117 R HN 0.415 nan 8.270 nan 0.000 0.437 118 G N 0.534 109.212 108.800 -0.203 0.000 2.408 118 G HA2 -0.263 3.603 3.960 -0.157 0.000 0.217 118 G HA3 -0.263 3.603 3.960 -0.157 0.000 0.217 118 G C 1.398 176.159 174.900 -0.231 0.000 1.150 118 G CA 0.629 45.603 45.100 -0.211 0.000 0.776 118 G HN 0.304 nan 8.290 nan 0.000 0.542 119 K N -0.388 119.833 120.400 -0.297 0.000 2.057 119 K HA 0.068 4.294 4.320 -0.157 0.000 0.206 119 K C 2.610 179.119 176.600 -0.150 0.000 1.050 119 K CA 0.996 57.132 56.287 -0.252 0.000 0.935 119 K CB -0.182 32.142 32.500 -0.294 0.000 0.715 119 K HN 0.281 nan 8.250 nan 0.000 0.439 120 M N -0.103 119.413 119.600 -0.140 0.000 2.229 120 M HA -0.123 4.263 4.480 -0.157 0.000 0.264 120 M C 2.182 178.404 176.300 -0.130 0.000 1.063 120 M CA 1.413 56.646 55.300 -0.112 0.000 1.114 120 M CB -0.125 32.417 32.600 -0.098 0.000 1.387 120 M HN 0.185 nan 8.290 nan 0.000 0.420 121 M N -0.307 119.195 119.600 -0.164 0.000 2.159 121 M HA -0.224 4.162 4.480 -0.157 0.000 0.263 121 M C 2.162 178.409 176.300 -0.088 0.000 1.063 121 M CA 1.724 56.940 55.300 -0.141 0.000 1.110 121 M CB -0.338 32.166 32.600 -0.161 0.000 1.374 121 M HN 0.305 nan 8.290 nan 0.000 0.411 122 Q N -0.060 119.688 119.800 -0.087 0.000 2.083 122 Q HA -0.165 4.081 4.340 -0.157 0.000 0.198 122 Q C 1.848 177.818 176.000 -0.051 0.000 0.969 122 Q CA 1.311 57.080 55.803 -0.056 0.000 0.838 122 Q CB -0.156 28.548 28.738 -0.057 0.000 0.900 122 Q HN 0.592 nan 8.270 nan 0.000 0.436 123 E N 0.973 121.136 120.200 -0.061 0.000 2.051 123 E HA -0.165 4.091 4.350 -0.157 0.000 0.192 123 E C 1.962 178.526 176.600 -0.059 0.000 0.991 123 E CA 1.013 57.382 56.400 -0.052 0.000 0.799 123 E CB -0.150 29.522 29.700 -0.048 0.000 0.748 123 E HN 0.329 nan 8.360 nan 0.000 0.449 124 A N 0.255 123.034 122.820 -0.068 0.000 2.070 124 A HA -0.158 4.068 4.320 -0.157 0.000 0.220 124 A C 2.128 179.652 177.584 -0.100 0.000 1.159 124 A CA 1.006 52.995 52.037 -0.080 0.000 0.656 124 A CB -0.371 18.582 19.000 -0.077 0.000 0.800 124 A HN 0.355 nan 8.150 nan 0.000 0.453 125 C N -1.258 118.000 119.300 -0.069 0.000 2.865 125 C HA 0.559 4.925 4.460 -0.157 0.000 0.280 125 C C 1.627 176.579 174.990 -0.062 0.000 1.255 125 C CA -0.684 58.298 59.018 -0.059 0.000 1.705 125 C CB -1.388 26.377 27.740 0.041 0.000 2.080 125 C HN 0.694 nan 8.230 nan 0.000 0.591 126 A N 2.197 124.985 122.820 -0.053 0.000 2.609 126 A HA 0.145 4.371 4.320 -0.157 0.000 0.232 126 A C 0.663 178.213 177.584 -0.056 0.000 1.041 126 A CA 0.638 52.650 52.037 -0.041 0.000 0.753 126 A CB -0.109 18.869 19.000 -0.037 0.000 0.966 126 A HN 0.770 nan 8.150 nan 0.000 0.510 127 N N 0.760 119.437 118.700 -0.037 0.000 2.727 127 N HA -0.145 4.501 4.740 -0.157 0.000 0.249 127 N C 0.222 175.696 175.510 -0.061 0.000 1.048 127 N CA 1.324 54.351 53.050 -0.039 0.000 0.714 127 N CB -0.435 38.028 38.487 -0.039 0.000 0.959 127 N HN 0.768 nan 8.380 nan 0.000 0.544 128 K N -0.048 120.317 120.400 -0.058 0.000 2.538 128 K HA 0.028 4.254 4.320 -0.157 0.000 0.215 128 K C -0.052 176.567 176.600 0.032 0.000 1.345 128 K CA -0.040 56.200 56.287 -0.079 0.000 0.985 128 K CB 0.592 32.936 32.500 -0.260 0.000 1.116 128 K HN 0.193 nan 8.250 nan 0.000 0.582 129 D N 1.147 121.577 120.400 0.049 0.000 2.760 129 D HA -0.159 4.387 4.640 -0.157 0.000 0.244 129 D C -0.861 175.535 176.300 0.160 0.000 1.123 129 D CA 0.739 54.788 54.000 0.081 0.000 0.719 129 D CB -0.823 40.013 40.800 0.061 0.000 1.045 129 D HN 0.316 nan 8.370 nan 0.000 0.426 130 A N 0.273 123.209 122.820 0.194 0.000 2.304 130 A HA 0.769 4.995 4.320 -0.157 0.000 0.301 130 A C 0.432 178.137 177.584 0.203 0.000 1.132 130 A CA 0.381 52.603 52.037 0.308 0.000 0.819 130 A CB 1.780 21.025 19.000 0.408 0.000 1.094 130 A HN 0.379 nan 8.150 nan 0.000 0.492 131 S N 0.493 116.314 115.700 0.201 0.000 2.688 131 S HA 0.781 5.157 4.470 -0.157 0.000 0.275 131 S C -1.073 173.618 174.600 0.150 0.000 1.175 131 S CA -0.592 57.721 58.200 0.189 0.000 0.818 131 S CB 0.969 64.328 63.200 0.266 0.000 1.157 131 S HN 0.691 nan 8.310 nan 0.000 0.482 132 M N 2.170 121.855 119.600 0.142 0.000 2.530 132 M HA 0.563 4.949 4.480 -0.157 0.000 0.307 132 M C -1.016 175.275 176.300 -0.015 0.000 1.161 132 M CA -0.352 54.982 55.300 0.056 0.000 0.903 132 M CB 2.245 34.872 32.600 0.044 0.000 1.711 132 M HN 0.691 nan 8.290 nan 0.000 0.451 133 M N 2.971 122.481 119.600 -0.149 0.000 2.165 133 M HA 0.447 4.833 4.480 -0.157 0.000 0.283 133 M C -1.776 174.381 176.300 -0.238 0.000 0.978 133 M CA -0.750 54.328 55.300 -0.369 0.000 0.948 133 M CB 1.384 33.566 32.600 -0.698 0.000 1.599 133 M HN 0.443 nan 8.290 nan 0.000 0.450 134 V N 5.592 125.395 119.914 -0.184 0.000 2.521 134 V HA 0.244 4.270 4.120 -0.157 0.000 0.286 134 V C -0.080 175.943 176.094 -0.119 0.000 1.034 134 V CA -0.352 61.880 62.300 -0.113 0.000 1.045 134 V CB 0.757 32.539 31.823 -0.069 0.000 0.974 134 V HN 0.649 nan 8.190 nan 0.000 0.480 135 V N 6.386 126.251 119.914 -0.083 0.000 2.581 135 V HA 0.556 4.582 4.120 -0.157 0.000 0.303 135 V C -0.285 175.794 176.094 -0.025 0.000 1.041 135 V CA -0.715 61.550 62.300 -0.059 0.000 0.907 135 V CB 1.818 33.611 31.823 -0.050 0.000 0.994 135 V HN 0.657 nan 8.190 nan 0.000 0.442 136 L N 3.082 124.295 121.223 -0.018 0.000 2.376 136 L HA 0.800 5.046 4.340 -0.157 0.000 0.275 136 L C 0.685 177.556 176.870 0.002 0.000 0.987 136 L CA 0.852 55.690 54.840 -0.003 0.000 0.828 136 L CB 1.747 43.802 42.059 -0.006 0.000 1.249 136 L HN 0.938 nan 8.230 nan 0.000 0.409 137 G N 2.878 111.684 108.800 0.011 0.000 2.176 137 G HA2 -0.179 3.687 3.960 -0.157 0.000 0.232 137 G HA3 -0.179 3.687 3.960 -0.157 0.000 0.232 137 G C -0.152 174.755 174.900 0.011 0.000 0.986 137 G CA -0.030 45.076 45.100 0.010 0.000 0.643 137 G HN 0.490 nan 8.290 nan 0.000 0.522 138 V N 1.242 121.164 119.914 0.014 0.000 2.539 138 V HA 0.700 4.726 4.120 -0.157 0.000 0.292 138 V C 1.241 177.351 176.094 0.027 0.000 1.045 138 V CA 0.077 62.386 62.300 0.016 0.000 0.945 138 V CB 1.630 33.461 31.823 0.012 0.000 0.993 138 V HN 0.528 nan 8.190 nan 0.000 0.464 139 S N 1.986 117.697 115.700 0.018 0.000 2.558 139 S HA -0.032 4.344 4.470 -0.157 0.000 0.288 139 S C 1.367 175.983 174.600 0.027 0.000 1.318 139 S CA 0.272 58.480 58.200 0.014 0.000 1.056 139 S CB 0.406 63.605 63.200 -0.001 0.000 0.853 139 S HN 0.966 nan 8.310 nan 0.000 0.505 140 E N 2.524 122.731 120.200 0.012 0.000 2.097 140 E HA -0.225 4.031 4.350 -0.157 0.000 0.196 140 E C 1.488 178.071 176.600 -0.029 0.000 1.000 140 E CA 1.753 58.151 56.400 -0.005 0.000 0.804 140 E CB -0.117 29.474 29.700 -0.182 0.000 0.740 140 E HN 0.863 nan 8.360 nan 0.000 0.454 141 E N 0.262 120.429 120.200 -0.055 0.000 2.107 141 E HA -0.092 4.164 4.350 -0.157 0.000 0.191 141 E C 2.204 178.802 176.600 -0.003 0.000 0.982 141 E CA 0.797 57.172 56.400 -0.041 0.000 0.809 141 E CB -0.388 29.283 29.700 -0.049 0.000 0.756 141 E HN 0.078 nan 8.360 nan 0.000 0.459 142 S N 1.073 116.776 115.700 0.004 0.000 2.402 142 S HA 0.008 4.384 4.470 -0.157 0.000 0.229 142 S C 2.101 176.714 174.600 0.021 0.000 1.021 142 S CA 0.699 58.904 58.200 0.009 0.000 0.974 142 S CB -0.168 63.035 63.200 0.006 0.000 0.800 142 S HN 0.187 nan 8.310 nan 0.000 0.484 143 L N 0.325 121.575 121.223 0.046 0.000 2.179 143 L HA 0.039 4.285 4.340 -0.157 0.000 0.208 143 L C 2.218 179.132 176.870 0.073 0.000 1.096 143 L CA 0.343 55.218 54.840 0.058 0.000 0.779 143 L CB -0.416 41.697 42.059 0.090 0.000 0.922 143 L HN 0.235 nan 8.230 nan 0.000 0.443 144 L N 0.142 121.428 121.223 0.105 0.000 1.970 144 L HA -0.259 3.987 4.340 -0.157 0.000 0.212 144 L C 2.823 179.724 176.870 0.051 0.000 1.071 144 L CA 2.336 57.242 54.840 0.111 0.000 0.751 144 L CB -0.419 41.696 42.059 0.093 0.000 0.889 144 L HN 0.365 nan 8.230 nan 0.000 0.432 145 S N -1.309 114.407 115.700 0.026 0.000 2.428 145 S HA -0.152 4.224 4.470 -0.157 0.000 0.230 145 S C 1.894 176.489 174.600 -0.009 0.000 1.014 145 S CA 0.994 59.198 58.200 0.007 0.000 0.957 145 S CB -0.851 62.350 63.200 0.002 0.000 0.784 145 S HN 0.367 nan 8.310 nan 0.000 0.499 146 L N 1.657 122.874 121.223 -0.010 0.000 2.056 146 L HA 0.050 4.296 4.340 -0.157 0.000 0.207 146 L C 2.385 179.219 176.870 -0.059 0.000 1.078 146 L CA 1.400 56.223 54.840 -0.029 0.000 0.749 146 L CB -1.099 40.946 42.059 -0.023 0.000 0.901 146 L HN 0.396 nan 8.230 nan 0.000 0.433 147 C N -0.446 118.817 119.300 -0.061 0.000 2.440 147 C HA -0.127 4.239 4.460 -0.157 0.000 0.278 147 C C 2.700 177.587 174.990 -0.172 0.000 1.295 147 C CA 0.852 59.789 59.018 -0.136 0.000 1.738 147 C CB -0.890 26.786 27.740 -0.106 0.000 1.987 147 C HN 0.619 nan 8.230 nan 0.000 0.492 148 Q N 0.372 120.122 119.800 -0.083 0.000 2.224 148 Q HA -0.157 4.089 4.340 -0.157 0.000 0.203 148 Q C 2.033 177.995 176.000 -0.065 0.000 0.970 148 Q CA 1.166 56.934 55.803 -0.059 0.000 0.865 148 Q CB -0.120 28.617 28.738 -0.001 0.000 0.922 148 Q HN 0.746 nan 8.270 nan 0.000 0.445 149 R N -0.611 119.851 120.500 -0.065 0.000 2.388 149 R HA 0.146 4.392 4.340 -0.157 0.000 0.247 149 R C -0.424 175.827 176.300 -0.081 0.000 0.931 149 R CA 0.225 56.290 56.100 -0.057 0.000 1.082 149 R CB 0.412 30.690 30.300 -0.037 0.000 1.135 149 R HN -0.242 nan 8.270 nan 0.000 0.525 150 T N 0.925 115.400 114.554 -0.132 0.000 2.881 150 T HA 0.299 4.555 4.350 -0.157 0.000 0.291 150 T C -0.970 173.585 174.700 -0.242 0.000 0.990 150 T CA -0.840 61.166 62.100 -0.156 0.000 0.976 150 T CB 1.635 70.414 68.868 -0.150 0.000 0.970 150 T HN 0.124 nan 8.240 nan 0.000 0.438 151 K N 2.633 122.924 120.400 -0.182 0.000 2.448 151 K HA 0.094 4.320 4.320 -0.157 0.000 0.278 151 K C 0.550 176.975 176.600 -0.291 0.000 1.009 151 K CA 0.256 56.423 56.287 -0.200 0.000 0.995 151 K CB 0.105 32.556 32.500 -0.081 0.000 0.917 151 K HN 0.752 nan 8.250 nan 0.000 0.481 152 N N -0.753 117.670 118.700 -0.462 0.000 2.829 152 N HA -0.171 4.475 4.740 -0.157 0.000 0.250 152 N C -1.528 173.612 175.510 -0.616 0.000 1.090 152 N CA 0.188 52.987 53.050 -0.418 0.000 0.781 152 N CB -0.638 37.853 38.487 0.008 0.000 1.124 152 N HN 0.127 nan 8.380 nan 0.000 0.559 153 V N 0.303 119.598 119.914 -1.032 0.000 2.686 153 V HA 0.599 4.625 4.120 -0.157 0.000 0.306 153 V C -0.613 175.030 176.094 -0.753 0.000 1.065 153 V CA -0.645 61.300 62.300 -0.592 0.000 0.894 153 V CB 1.796 33.430 31.823 -0.314 0.000 1.004 153 V HN 0.147 nan 8.190 nan 0.000 0.424 154 W N 1.267 122.493 121.300 -0.122 0.000 3.127 154 W HA 0.413 4.982 4.660 -0.153 0.000 0.330 154 W C -0.704 175.749 176.519 -0.109 0.000 1.187 154 W CA -0.967 56.319 57.345 -0.098 0.000 1.198 154 W CB 2.017 31.407 29.460 -0.117 0.000 1.408 154 W HN 0.449 nan 8.180 nan 0.000 0.529 155 C N 2.345 121.717 119.300 0.119 0.000 2.629 155 C HA 0.370 4.736 4.460 -0.157 0.000 0.410 155 C C 1.345 176.233 174.990 -0.170 0.000 1.339 155 C CA 0.501 59.477 59.018 -0.069 0.000 1.810 155 C CB -0.222 27.487 27.740 -0.052 0.000 2.549 155 C HN 0.773 nan 8.230 nan 0.000 0.589 156 A N 3.427 126.099 122.820 -0.247 0.000 2.074 156 A HA 0.283 4.509 4.320 -0.157 0.000 0.200 156 A C 0.376 177.767 177.584 -0.322 0.000 1.335 156 A CA 0.384 52.315 52.037 -0.178 0.000 0.922 156 A CB 0.091 19.075 19.000 -0.027 0.000 0.972 156 A HN 0.771 nan 8.150 nan 0.000 0.475 157 N N -0.902 117.564 118.700 -0.389 0.000 2.249 157 N HA 0.568 5.214 4.740 -0.157 0.000 0.296 157 N C -1.747 173.490 175.510 -0.455 0.000 1.051 157 N CA -0.282 52.566 53.050 -0.336 0.000 0.815 157 N CB 1.287 39.736 38.487 -0.062 0.000 1.487 157 N HN 0.155 nan 8.380 nan 0.000 0.475 158 F N 1.165 121.135 119.950 0.033 0.000 2.311 158 F HA 0.394 4.828 4.527 -0.156 0.000 0.371 158 F C 1.122 176.991 175.800 0.115 0.000 1.083 158 F CA -0.738 57.295 58.000 0.055 0.000 1.113 158 F CB 0.718 39.737 39.000 0.033 0.000 1.349 158 F HN 0.279 nan 8.300 nan 0.000 0.470 159 N N 1.992 120.847 118.700 0.258 0.000 2.336 159 N HA 0.179 4.825 4.740 -0.157 0.000 0.189 159 N C 0.956 176.606 175.510 0.234 0.000 1.113 159 N CA 0.646 53.850 53.050 0.257 0.000 0.858 159 N CB 0.539 39.111 38.487 0.142 0.000 0.970 159 N HN 0.811 nan 8.380 nan 0.000 0.471 160 G N -0.170 108.745 108.800 0.192 0.000 2.829 160 G HA2 0.070 3.936 3.960 -0.157 0.000 0.628 160 G HA3 0.070 3.936 3.960 -0.157 0.000 0.628 160 G C 0.488 175.442 174.900 0.089 0.000 1.412 160 G CA -0.044 45.132 45.100 0.127 0.000 0.864 160 G HN 0.681 nan 8.290 nan 0.000 0.544 161 G N -0.836 107.999 108.800 0.060 0.000 2.283 161 G HA2 0.020 3.886 3.960 -0.157 0.000 0.280 161 G HA3 0.020 3.886 3.960 -0.157 0.000 0.280 161 G C 0.937 175.861 174.900 0.040 0.000 1.029 161 G CA 1.180 46.305 45.100 0.041 0.000 0.840 161 G HN 2.273 nan 8.290 nan 0.000 0.505 162 M N -2.002 117.627 119.600 0.048 0.000 2.503 162 M HA -0.191 4.195 4.480 -0.157 0.000 0.199 162 M C 0.455 176.786 176.300 0.052 0.000 0.466 162 M CA 1.734 57.063 55.300 0.049 0.000 0.510 162 M CB -1.136 31.482 32.600 0.029 0.000 1.858 162 M HN 0.643 nan 8.290 nan 0.000 0.799 163 Q N 1.329 121.169 119.800 0.066 0.000 2.347 163 Q HA 0.607 4.853 4.340 -0.157 0.000 0.262 163 Q C -1.303 174.745 176.000 0.080 0.000 0.980 163 Q CA -0.339 55.496 55.803 0.054 0.000 0.867 163 Q CB 1.573 30.334 28.738 0.038 0.000 1.242 163 Q HN 0.265 nan 8.270 nan 0.000 0.453 164 V N 4.336 124.282 119.914 0.053 0.000 2.577 164 V HA 0.375 4.401 4.120 -0.157 0.000 0.303 164 V C -0.422 175.651 176.094 -0.034 0.000 1.042 164 V CA -0.786 61.539 62.300 0.042 0.000 0.872 164 V CB 2.062 33.956 31.823 0.118 0.000 0.998 164 V HN 0.545 nan 8.190 nan 0.000 0.423 165 V N 6.356 126.223 119.914 -0.079 0.000 2.407 165 V HA 0.482 4.508 4.120 -0.157 0.000 0.278 165 V C -0.032 175.999 176.094 -0.105 0.000 1.037 165 V CA -0.388 61.862 62.300 -0.083 0.000 0.900 165 V CB 1.410 33.203 31.823 -0.051 0.000 0.983 165 V HN 0.617 nan 8.190 nan 0.000 0.459 166 L N 4.053 125.222 121.223 -0.089 0.000 2.344 166 L HA 0.911 5.157 4.340 -0.157 0.000 0.272 166 L C 0.247 177.095 176.870 -0.036 0.000 1.035 166 L CA -0.469 54.331 54.840 -0.066 0.000 0.807 166 L CB 1.706 43.719 42.059 -0.076 0.000 1.237 166 L HN 0.723 nan 8.230 nan 0.000 0.442 167 A N 0.883 123.710 122.820 0.010 0.000 2.413 167 A HA 0.999 5.225 4.320 -0.157 0.000 0.307 167 A C -0.135 177.462 177.584 0.022 0.000 1.087 167 A CA 0.111 52.153 52.037 0.009 0.000 0.750 167 A CB 1.876 20.865 19.000 -0.017 0.000 1.296 167 A HN 0.895 nan 8.150 nan 0.000 0.423 168 G N -1.166 107.597 108.800 -0.062 0.000 2.356 168 G HA2 0.459 4.325 3.960 -0.157 0.000 0.266 168 G HA3 0.459 4.325 3.960 -0.157 0.000 0.266 168 G C -1.293 173.660 174.900 0.089 0.000 1.312 168 G CA -0.038 44.991 45.100 -0.117 0.000 0.922 168 G HN 1.316 nan 8.290 nan 0.000 0.480 169 V N 1.805 121.840 119.914 0.201 0.000 2.508 169 V HA 0.272 4.298 4.120 -0.157 0.000 0.281 169 V C 1.846 178.049 176.094 0.183 0.000 1.041 169 V CA 0.815 63.281 62.300 0.277 0.000 1.016 169 V CB 1.115 33.102 31.823 0.273 0.000 0.984 169 V HN 1.023 nan 8.190 nan 0.000 0.478 170 K N 4.352 124.858 120.400 0.176 0.000 2.001 170 K HA -0.239 3.987 4.320 -0.157 0.000 0.223 170 K C 1.492 178.170 176.600 0.131 0.000 1.055 170 K CA 2.594 58.973 56.287 0.154 0.000 0.965 170 K CB -0.356 32.172 32.500 0.046 0.000 0.730 170 K HN 0.765 nan 8.250 nan 0.000 0.449 171 D N 0.711 121.155 120.400 0.074 0.000 2.158 171 D HA -0.182 4.364 4.640 -0.157 0.000 0.197 171 D C 1.594 177.939 176.300 0.075 0.000 0.995 171 D CA 1.385 55.418 54.000 0.055 0.000 0.846 171 D CB -0.425 40.396 40.800 0.035 0.000 0.941 171 D HN 0.428 nan 8.370 nan 0.000 0.456 172 D N 0.116 120.561 120.400 0.076 0.000 2.178 172 D HA -0.071 4.475 4.640 -0.157 0.000 0.201 172 D C 2.327 178.657 176.300 0.049 0.000 0.980 172 D CA 0.420 54.448 54.000 0.046 0.000 0.842 172 D CB 0.172 40.987 40.800 0.025 0.000 0.948 172 D HN 0.265 nan 8.370 nan 0.000 0.472 173 L N 0.496 121.783 121.223 0.108 0.000 2.084 173 L HA -0.033 4.213 4.340 -0.157 0.000 0.202 173 L C 2.163 179.154 176.870 0.201 0.000 1.074 173 L CA 0.652 55.564 54.840 0.120 0.000 0.757 173 L CB -0.232 41.932 42.059 0.175 0.000 0.918 173 L HN -0.218 nan 8.230 nan 0.000 0.444 174 K N 0.534 121.161 120.400 0.378 0.000 2.720 174 K HA -0.048 4.178 4.320 -0.157 0.000 0.206 174 K C 0.782 177.479 176.600 0.161 0.000 1.000 174 K CA 0.571 57.084 56.287 0.376 0.000 1.067 174 K CB 0.009 32.604 32.500 0.158 0.000 0.861 174 K HN 0.343 nan 8.250 nan 0.000 0.492 175 A N -0.667 122.219 122.820 0.111 0.000 2.591 175 A HA 0.114 4.340 4.320 -0.157 0.000 0.204 175 A C 0.822 178.427 177.584 0.035 0.000 1.410 175 A CA -0.309 51.763 52.037 0.058 0.000 1.065 175 A CB 0.336 19.361 19.000 0.041 0.000 1.362 175 A HN 0.215 nan 8.150 nan 0.000 0.566 176 L N 0.516 121.757 121.223 0.030 0.000 2.554 176 L HA 0.175 4.421 4.340 -0.157 0.000 0.226 176 L C 1.843 178.717 176.870 0.007 0.000 1.137 176 L CA 1.210 56.052 54.840 0.005 0.000 0.863 176 L CB -0.665 41.385 42.059 -0.016 0.000 0.985 176 L HN 0.421 nan 8.230 nan 0.000 0.451 177 E N 0.335 120.551 120.200 0.027 0.000 2.068 177 E HA -0.239 4.017 4.350 -0.157 0.000 0.207 177 E C -0.658 175.951 176.600 0.015 0.000 1.032 177 E CA 2.374 58.790 56.400 0.027 0.000 0.839 177 E CB -0.972 28.760 29.700 0.053 0.000 0.758 177 E HN 0.327 nan 8.360 nan 0.000 0.457 178 P HA -0.022 nan 4.420 nan 0.000 0.222 178 P C 0.846 178.148 177.300 0.004 0.000 1.153 178 P CA 1.367 64.473 63.100 0.010 0.000 0.798 178 P CB 0.152 31.858 31.700 0.010 0.000 0.796 179 T N -0.387 114.168 114.554 0.001 0.000 2.851 179 T HA 0.027 4.283 4.350 -0.157 0.000 0.262 179 T C 1.814 176.511 174.700 -0.005 0.000 1.043 179 T CA 0.774 62.872 62.100 -0.004 0.000 1.140 179 T CB -0.862 68.001 68.868 -0.008 0.000 0.872 179 T HN 0.034 nan 8.240 nan 0.000 0.446 180 L N 0.789 122.007 121.223 -0.007 0.000 2.017 180 L HA -0.100 4.146 4.340 -0.157 0.000 0.208 180 L C 2.673 179.540 176.870 -0.005 0.000 1.073 180 L CA 1.324 56.158 54.840 -0.010 0.000 0.745 180 L CB -0.442 41.605 42.059 -0.019 0.000 0.894 180 L HN 0.185 nan 8.230 nan 0.000 0.432 181 K N 0.619 121.018 120.400 -0.002 0.000 2.020 181 K HA -0.286 3.940 4.320 -0.157 0.000 0.212 181 K C 2.043 178.644 176.600 0.001 0.000 1.050 181 K CA 1.953 58.240 56.287 0.001 0.000 0.929 181 K CB -0.188 32.315 32.500 0.005 0.000 0.714 181 K HN 0.231 nan 8.250 nan 0.000 0.443 182 E N -0.467 119.733 120.200 0.000 0.000 2.268 182 E HA -0.139 4.117 4.350 -0.157 0.000 0.195 182 E C 1.555 178.155 176.600 -0.001 0.000 0.995 182 E CA 1.005 57.406 56.400 0.000 0.000 0.836 182 E CB 0.034 29.734 29.700 -0.000 0.000 0.763 182 E HN 0.438 nan 8.360 nan 0.000 0.491 183 M N -1.335 118.264 119.600 -0.002 0.000 2.556 183 M HA 0.118 4.504 4.480 -0.157 0.000 0.245 183 M C 1.091 177.391 176.300 -0.000 0.000 1.128 183 M CA 0.844 56.143 55.300 -0.001 0.000 1.069 183 M CB 1.040 33.639 32.600 -0.002 0.000 1.469 183 M HN 0.267 nan 8.290 nan 0.000 0.494 184 G N 0.599 109.399 108.800 -0.000 0.000 2.143 184 G HA2 -0.105 3.761 3.960 -0.157 0.000 0.175 184 G HA3 -0.105 3.761 3.960 -0.157 0.000 0.175 184 G C 0.075 174.975 174.900 0.000 0.000 1.004 184 G CA -0.220 44.881 45.100 0.001 0.000 0.671 184 G HN 0.621 nan 8.290 nan 0.000 0.512 185 A N 0.556 123.375 122.820 -0.002 0.000 2.515 185 A HA 0.528 4.754 4.320 -0.157 0.000 0.263 185 A C 1.383 178.965 177.584 -0.002 0.000 1.096 185 A CA 1.042 53.076 52.037 -0.005 0.000 0.769 185 A CB 0.180 19.173 19.000 -0.011 0.000 1.040 185 A HN 0.452 nan 8.150 nan 0.000 0.505 186 K N 1.427 121.826 120.400 -0.002 0.000 2.418 186 K HA 0.060 4.286 4.320 -0.157 0.000 0.195 186 K C 0.669 177.268 176.600 -0.001 0.000 1.035 186 K CA 0.680 56.967 56.287 0.000 0.000 1.003 186 K CB 0.274 32.775 32.500 0.002 0.000 0.793 186 K HN 0.693 nan 8.250 nan 0.000 0.494 187 R N 0.283 120.779 120.500 -0.006 0.000 2.579 187 R HA 0.202 4.448 4.340 -0.157 0.000 0.260 187 R C -2.086 174.201 176.300 -0.023 0.000 1.103 187 R CA -0.325 55.771 56.100 -0.007 0.000 0.942 187 R CB 1.946 32.242 30.300 -0.006 0.000 1.251 187 R HN -0.160 nan 8.270 nan 0.000 0.450 188 V N 4.744 124.643 119.914 -0.024 0.000 2.385 188 V HA 0.357 4.383 4.120 -0.157 0.000 0.277 188 V C -0.658 175.399 176.094 -0.061 0.000 1.012 188 V CA -0.740 61.519 62.300 -0.067 0.000 0.832 188 V CB 1.612 33.389 31.823 -0.077 0.000 1.028 188 V HN 0.470 nan 8.190 nan 0.000 0.436 189 V N 4.806 124.671 119.914 -0.082 0.000 2.435 189 V HA 0.495 4.521 4.120 -0.157 0.000 0.290 189 V C -0.242 175.795 176.094 -0.095 0.000 1.030 189 V CA -0.535 61.754 62.300 -0.019 0.000 0.881 189 V CB 1.663 33.488 31.823 0.003 0.000 0.983 189 V HN 0.621 nan 8.190 nan 0.000 0.445 190 F N 4.429 124.384 119.950 0.008 0.000 2.438 190 F HA 0.357 4.790 4.527 -0.158 0.000 0.356 190 F C 0.357 176.164 175.800 0.012 0.000 1.099 190 F CA -0.229 57.778 58.000 0.011 0.000 1.185 190 F CB 0.859 39.867 39.000 0.014 0.000 1.115 190 F HN 0.244 nan 8.300 nan 0.000 0.526 191 L N 2.536 123.851 121.223 0.153 0.000 2.472 191 L HA 0.089 4.335 4.340 -0.157 0.000 0.260 191 L C 0.292 177.240 176.870 0.130 0.000 1.209 191 L CA -0.022 54.883 54.840 0.107 0.000 0.817 191 L CB 0.376 42.473 42.059 0.064 0.000 1.106 191 L HN 0.548 nan 8.230 nan 0.000 0.479 192 E N 3.681 123.934 120.200 0.087 0.000 2.028 192 E HA 0.538 4.794 4.350 -0.157 0.000 0.266 192 E C -1.142 175.496 176.600 0.064 0.000 0.962 192 E CA -0.181 56.263 56.400 0.073 0.000 0.784 192 E CB 0.226 29.959 29.700 0.056 0.000 1.114 192 E HN 0.507 nan 8.360 nan 0.000 0.414 193 M N 0.702 120.343 119.600 0.069 0.000 2.813 193 M HA 0.183 4.569 4.480 -0.157 0.000 0.266 193 M C -1.295 175.046 176.300 0.068 0.000 0.943 193 M CA -0.778 54.557 55.300 0.060 0.000 0.821 193 M CB 1.087 33.721 32.600 0.057 0.000 1.732 193 M HN 0.015 nan 8.290 nan 0.000 0.571 194 S N 1.451 117.184 115.700 0.056 0.000 2.577 194 S HA 0.508 4.884 4.470 -0.157 0.000 0.239 194 S C 0.037 174.681 174.600 0.072 0.000 1.236 194 S CA -0.353 57.886 58.200 0.064 0.000 1.233 194 S CB -0.856 62.370 63.200 0.043 0.000 0.908 194 S HN 0.774 nan 8.310 nan 0.000 0.493 195 V N -2.172 117.790 119.914 0.080 0.000 2.789 195 V HA 0.979 5.005 4.120 -0.157 0.000 0.311 195 V C -0.579 175.574 176.094 0.098 0.000 1.073 195 V CA -1.367 60.981 62.300 0.081 0.000 0.921 195 V CB 1.417 33.255 31.823 0.023 0.000 1.009 195 V HN 0.275 nan 8.190 nan 0.000 0.426 196 A N 3.430 126.332 122.820 0.137 0.000 2.316 196 A HA 0.836 5.062 4.320 -0.157 0.000 0.324 196 A C 0.336 177.907 177.584 -0.022 0.000 1.375 196 A CA 0.008 52.077 52.037 0.052 0.000 0.882 196 A CB 0.272 19.248 19.000 -0.039 0.000 1.152 196 A HN 1.607 nan 8.150 nan 0.000 0.512 197 S N 1.739 117.400 115.700 -0.065 0.000 2.713 197 S HA 0.566 4.942 4.470 -0.157 0.000 0.283 197 S C 0.257 174.739 174.600 -0.196 0.000 1.161 197 S CA -0.438 57.628 58.200 -0.223 0.000 0.999 197 S CB 0.166 63.174 63.200 -0.320 0.000 1.039 197 S HN 0.825 nan 8.310 nan 0.000 0.548 198 H N -1.469 117.533 119.070 -0.112 0.000 2.770 198 H HA -0.158 4.304 4.556 -0.157 0.000 0.309 198 H C 0.362 175.580 175.328 -0.184 0.000 1.206 198 H CA 0.818 56.789 56.048 -0.128 0.000 1.147 198 H CB -2.628 27.069 29.762 -0.107 0.000 1.422 198 H HN 1.038 nan 8.280 nan 0.000 0.420 199 C N -5.195 113.964 119.300 -0.236 0.000 3.320 199 C HA 0.384 4.751 4.460 -0.157 0.000 0.335 199 C C -1.651 173.019 174.990 -0.532 0.000 1.430 199 C CA -1.492 57.224 59.018 -0.504 0.000 1.271 199 C CB 1.699 29.041 27.740 -0.663 0.000 1.609 199 C HN -0.090 nan 8.230 nan 0.000 0.457 200 P HA -0.088 nan 4.420 nan 0.000 0.219 200 P C 1.299 178.520 177.300 -0.132 0.000 1.144 200 P CA 1.633 64.478 63.100 -0.426 0.000 0.806 200 P CB -0.150 31.247 31.700 -0.504 0.000 0.771 201 F N -2.004 117.706 119.950 -0.400 0.000 2.373 201 F HA -0.172 4.260 4.527 -0.159 0.000 0.300 201 F C 1.625 177.320 175.800 -0.176 0.000 1.080 201 F CA -0.007 57.865 58.000 -0.213 0.000 1.417 201 F CB -0.179 38.731 39.000 -0.149 0.000 1.070 201 F HN -0.071 nan 8.300 nan 0.000 0.546 202 L N -0.654 120.555 121.223 -0.024 0.000 2.554 202 L HA -0.001 4.245 4.340 -0.157 0.000 0.225 202 L C 2.062 178.884 176.870 -0.080 0.000 1.104 202 L CA 0.766 55.554 54.840 -0.087 0.000 0.866 202 L CB -0.775 41.186 42.059 -0.164 0.000 1.047 202 L HN -0.085 nan 8.230 nan 0.000 0.468 203 E N 0.613 120.772 120.200 -0.069 0.000 2.113 203 E HA -0.261 3.995 4.350 -0.157 0.000 0.210 203 E C -0.354 176.235 176.600 -0.019 0.000 1.040 203 E CA 2.231 58.605 56.400 -0.043 0.000 0.847 203 E CB -1.211 28.465 29.700 -0.040 0.000 0.755 203 E HN 0.277 nan 8.360 nan 0.000 0.459 204 P HA -0.198 nan 4.420 nan 0.000 0.218 204 P C 1.783 179.090 177.300 0.012 0.000 1.154 204 P CA 2.372 65.464 63.100 -0.013 0.000 0.872 204 P CB -0.409 31.269 31.700 -0.036 0.000 0.790 205 M N -1.746 117.848 119.600 -0.010 0.000 2.595 205 M HA 0.064 4.450 4.480 -0.157 0.000 0.248 205 M C 1.820 178.151 176.300 0.052 0.000 1.119 205 M CA 1.086 56.388 55.300 0.004 0.000 1.079 205 M CB -0.961 31.599 32.600 -0.067 0.000 1.472 205 M HN -0.105 nan 8.290 nan 0.000 0.501 206 I N -1.211 119.389 120.570 0.050 0.000 2.163 206 I HA -0.189 3.887 4.170 -0.157 0.000 0.243 206 I C 2.296 178.468 176.117 0.092 0.000 1.085 206 I CA 1.689 63.033 61.300 0.073 0.000 1.347 206 I CB -0.940 37.091 38.000 0.052 0.000 1.044 206 I HN 0.215 nan 8.210 nan 0.000 0.408 207 F N 1.913 121.882 119.950 0.031 0.000 2.075 207 F HA -0.124 4.314 4.527 -0.147 0.000 0.297 207 F C 2.548 178.369 175.800 0.035 0.000 1.113 207 F CA 1.781 59.795 58.000 0.023 0.000 1.218 207 F CB -0.262 38.740 39.000 0.004 0.000 0.984 207 F HN -0.122 nan 8.300 nan 0.000 0.472 208 K N -0.826 119.674 120.400 0.166 0.000 2.113 208 K HA -0.243 3.983 4.320 -0.157 0.000 0.208 208 K C 2.095 178.714 176.600 0.032 0.000 1.047 208 K CA 1.738 58.085 56.287 0.099 0.000 0.928 208 K CB -0.646 31.925 32.500 0.118 0.000 0.716 208 K HN 0.268 nan 8.250 nan 0.000 0.446 209 F N 2.142 122.021 119.950 -0.117 0.000 2.128 209 F HA -0.152 4.282 4.527 -0.154 0.000 0.295 209 F C 2.635 178.325 175.800 -0.183 0.000 1.100 209 F CA 1.325 59.248 58.000 -0.128 0.000 1.260 209 F CB -0.349 38.589 39.000 -0.102 0.000 1.009 209 F HN 0.034 nan 8.300 nan 0.000 0.476 210 Q N 0.195 119.860 119.800 -0.225 0.000 2.045 210 Q HA -0.310 3.936 4.340 -0.157 0.000 0.206 210 Q C 2.343 178.086 176.000 -0.428 0.000 0.991 210 Q CA 2.335 57.915 55.803 -0.373 0.000 0.851 210 Q CB -0.398 28.054 28.738 -0.477 0.000 0.911 210 Q HN 0.574 nan 8.270 nan 0.000 0.418 211 E N -0.138 119.767 120.200 -0.491 0.000 2.070 211 E HA -0.239 4.017 4.350 -0.157 0.000 0.197 211 E C 1.959 178.414 176.600 -0.242 0.000 1.004 211 E CA 1.329 57.532 56.400 -0.328 0.000 0.805 211 E CB -0.150 29.422 29.700 -0.214 0.000 0.744 211 E HN 0.410 nan 8.360 nan 0.000 0.451 212 L N 0.401 121.466 121.223 -0.264 0.000 2.141 212 L HA -0.176 4.070 4.340 -0.157 0.000 0.209 212 L C 2.584 179.257 176.870 -0.329 0.000 1.094 212 L CA 0.673 55.353 54.840 -0.266 0.000 0.763 212 L CB -0.346 41.560 42.059 -0.254 0.000 0.908 212 L HN 0.297 nan 8.230 nan 0.000 0.437 213 L N -0.706 120.253 121.223 -0.439 0.000 2.017 213 L HA -0.201 4.045 4.340 -0.157 0.000 0.208 213 L C 2.737 179.474 176.870 -0.222 0.000 1.073 213 L CA 1.115 55.739 54.840 -0.362 0.000 0.745 213 L CB -0.496 41.328 42.059 -0.390 0.000 0.894 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 E N 0.344 120.420 120.200 -0.206 0.000 2.085 214 E HA -0.263 3.993 4.350 -0.157 0.000 0.194 214 E C 2.126 178.657 176.600 -0.115 0.000 0.994 214 E CA 1.234 57.548 56.400 -0.142 0.000 0.801 214 E CB -0.050 29.566 29.700 -0.140 0.000 0.743 214 E HN 0.338 nan 8.360 nan 0.000 0.453 215 K N -0.141 120.183 120.400 -0.127 0.000 2.288 215 K HA 0.004 4.230 4.320 -0.157 0.000 0.201 215 K C 1.812 178.352 176.600 -0.101 0.000 1.048 215 K CA 0.944 57.172 56.287 -0.099 0.000 0.956 215 K CB 0.208 32.650 32.500 -0.095 0.000 0.746 215 K HN -0.092 nan 8.250 nan 0.000 0.461 216 S N 0.249 115.872 115.700 -0.129 0.000 2.497 216 S HA 0.219 4.595 4.470 -0.157 0.000 0.221 216 S C 0.352 174.883 174.600 -0.115 0.000 1.037 216 S CA -0.352 57.771 58.200 -0.127 0.000 0.920 216 S CB 0.341 63.443 63.200 -0.163 0.000 0.800 216 S HN 0.122 nan 8.310 nan 0.000 0.505 217 L N 2.494 123.651 121.223 -0.110 0.000 2.367 217 L HA 0.314 4.560 4.340 -0.157 0.000 0.275 217 L C 0.216 177.047 176.870 -0.064 0.000 1.129 217 L CA -0.242 54.546 54.840 -0.088 0.000 0.839 217 L CB 0.467 42.497 42.059 -0.050 0.000 1.133 217 L HN -0.028 nan 8.230 nan 0.000 0.453 218 K N 1.098 121.449 120.400 -0.081 0.000 2.127 218 K HA 0.166 4.392 4.320 -0.157 0.000 0.240 218 K C -0.353 176.232 176.600 -0.026 0.000 1.024 218 K CA -0.439 55.813 56.287 -0.058 0.000 0.918 218 K CB 0.660 33.115 32.500 -0.076 0.000 1.108 218 K HN 0.371 nan 8.250 nan 0.000 0.485 219 D N 1.589 122.001 120.400 0.020 0.000 2.540 219 D HA 0.197 4.743 4.640 -0.157 0.000 0.251 219 D C -1.460 174.904 176.300 0.107 0.000 1.159 219 D CA -0.102 53.976 54.000 0.130 0.000 0.974 219 D CB -0.118 40.741 40.800 0.097 0.000 0.996 219 D HN 0.314 nan 8.370 nan 0.000 0.512 220 K N 2.332 122.728 120.400 -0.007 0.000 2.588 220 K HA 0.380 4.606 4.320 -0.157 0.000 0.250 220 K C -1.863 174.531 176.600 -0.344 0.000 0.972 220 K CA -0.600 55.633 56.287 -0.091 0.000 0.821 220 K CB 0.761 33.185 32.500 -0.128 0.000 1.249 220 K HN -0.045 nan 8.250 nan 0.000 0.442 221 F N 3.221 123.056 119.950 -0.192 0.000 2.671 221 F HA 0.287 4.724 4.527 -0.150 0.000 0.332 221 F C 0.412 176.047 175.800 -0.275 0.000 1.189 221 F CA -0.650 57.223 58.000 -0.211 0.000 0.988 221 F CB 1.498 40.435 39.000 -0.105 0.000 1.258 221 F HN 0.680 nan 8.300 nan 0.000 0.471 222 H N 2.387 121.364 119.070 -0.155 0.000 2.502 222 H HA 0.106 4.566 4.556 -0.160 0.000 0.283 222 H C -0.443 174.954 175.328 0.116 0.000 1.015 222 H CA 1.293 57.328 56.048 -0.021 0.000 1.298 222 H CB 0.072 29.855 29.762 0.035 0.000 1.411 222 H HN 0.372 nan 8.280 nan 0.000 0.556 223 F N -1.344 118.774 119.950 0.279 0.000 2.654 223 F HA 0.359 4.792 4.527 -0.156 0.000 0.308 223 F C -0.690 175.233 175.800 0.204 0.000 1.108 223 F CA -1.827 56.294 58.000 0.201 0.000 0.957 223 F CB 1.087 40.202 39.000 0.192 0.000 1.309 223 F HN -0.022 nan 8.300 nan 0.000 0.446 224 E N 2.089 122.510 120.200 0.369 0.000 2.373 224 E HA 0.515 4.771 4.350 -0.157 0.000 0.263 224 E C -0.936 175.822 176.600 0.265 0.000 1.073 224 E CA -0.680 55.844 56.400 0.206 0.000 0.894 224 E CB 2.093 31.847 29.700 0.090 0.000 1.008 224 E HN 0.798 nan 8.360 nan 0.000 0.420 225 I N 0.036 120.584 120.570 -0.037 0.000 2.740 225 I HA 0.399 4.475 4.170 -0.157 0.000 0.303 225 I C -1.146 174.880 176.117 -0.152 0.000 1.044 225 I CA -1.219 60.057 61.300 -0.040 0.000 1.064 225 I CB 1.604 39.542 38.000 -0.102 0.000 1.249 225 I HN 0.453 nan 8.210 nan 0.000 0.433 226 I N 4.396 125.006 120.570 0.066 0.000 2.331 226 I HA 0.267 4.343 4.170 -0.157 0.000 0.292 226 I C 0.474 176.711 176.117 0.199 0.000 0.998 226 I CA -0.291 61.057 61.300 0.080 0.000 1.267 226 I CB 0.911 38.906 38.000 -0.009 0.000 1.386 226 I HN 0.781 nan 8.210 nan 0.000 0.476 227 S N 5.406 121.282 115.700 0.293 0.000 2.488 227 S HA 0.113 4.489 4.470 -0.157 0.000 0.278 227 S C 1.204 175.903 174.600 0.165 0.000 1.259 227 S CA -0.386 58.007 58.200 0.322 0.000 1.061 227 S CB 0.193 63.554 63.200 0.268 0.000 0.910 227 S HN 0.513 nan 8.310 nan 0.000 0.491 228 N N 4.349 123.138 118.700 0.148 0.000 2.272 228 N HA -0.094 4.552 4.740 -0.157 0.000 0.185 228 N C 1.767 177.308 175.510 0.053 0.000 1.014 228 N CA 1.465 54.558 53.050 0.071 0.000 0.870 228 N CB -0.631 37.861 38.487 0.009 0.000 0.975 228 N HN 0.739 nan 8.380 nan 0.000 0.433 229 A N -0.078 122.784 122.820 0.069 0.000 1.898 229 A HA -0.044 4.182 4.320 -0.157 0.000 0.214 229 A C 2.151 179.764 177.584 0.048 0.000 1.183 229 A CA 1.964 54.033 52.037 0.053 0.000 0.622 229 A CB -0.500 18.526 19.000 0.043 0.000 0.824 229 A HN 0.448 nan 8.150 nan 0.000 0.444 230 T N -5.037 109.546 114.554 0.048 0.000 3.003 230 T HA 0.148 4.404 4.350 -0.157 0.000 0.261 230 T C 0.493 175.213 174.700 0.035 0.000 1.003 230 T CA 0.685 62.807 62.100 0.036 0.000 0.917 230 T CB -0.565 68.316 68.868 0.022 0.000 1.084 230 T HN 0.597 nan 8.240 nan 0.000 0.522 231 N N 1.147 119.873 118.700 0.044 0.000 2.725 231 N HA -0.178 4.468 4.740 -0.157 0.000 0.249 231 N C -1.199 174.317 175.510 0.010 0.000 1.103 231 N CA 0.592 53.652 53.050 0.017 0.000 0.707 231 N CB -0.664 37.818 38.487 -0.008 0.000 1.043 231 N HN 0.736 nan 8.380 nan 0.000 0.553 232 E N 0.004 120.235 120.200 0.052 0.000 2.248 232 E HA 0.605 4.861 4.350 -0.157 0.000 0.267 232 E C -0.273 176.406 176.600 0.132 0.000 0.877 232 E CA -0.500 55.935 56.400 0.058 0.000 0.759 232 E CB 1.697 31.429 29.700 0.054 0.000 1.182 232 E HN 0.382 nan 8.360 nan 0.000 0.418 233 A N 2.565 125.435 122.820 0.085 0.000 2.425 233 A HA 0.422 4.648 4.320 -0.157 0.000 0.242 233 A C -0.905 176.824 177.584 0.242 0.000 1.077 233 A CA 0.229 52.326 52.037 0.100 0.000 0.781 233 A CB -0.123 18.891 19.000 0.023 0.000 1.020 233 A HN 0.616 nan 8.150 nan 0.000 0.494 234 Y N -0.990 119.374 120.300 0.105 0.000 2.609 234 Y HA 0.707 5.159 4.550 -0.163 0.000 0.336 234 Y C -0.298 175.597 175.900 -0.009 0.000 1.129 234 Y CA -0.955 57.178 58.100 0.056 0.000 1.040 234 Y CB 1.411 39.823 38.460 -0.081 0.000 1.310 234 Y HN 0.713 nan 8.280 nan 0.000 0.460 235 H N 0.499 119.375 119.070 -0.324 0.000 3.192 235 H HA 0.342 4.804 4.556 -0.157 0.000 0.247 235 H C -1.533 173.073 175.328 -1.204 0.000 1.203 235 H CA -0.291 55.293 56.048 -0.773 0.000 0.973 235 H CB -0.495 29.084 29.762 -0.306 0.000 2.500 235 H HN 0.862 nan 8.280 nan 0.000 0.678 236 N N -0.185 117.783 118.700 -1.220 0.000 2.853 236 N HA 0.129 4.775 4.740 -0.157 0.000 0.258 236 N C 0.345 175.718 175.510 -0.228 0.000 1.444 236 N CA -0.736 51.884 53.050 -0.718 0.000 0.837 236 N CB 2.814 41.071 38.487 -0.383 0.000 1.489 236 N HN -0.001 nan 8.380 nan 0.000 0.529 237 K N 0.207 120.661 120.400 0.090 0.000 2.025 237 K HA -0.046 4.180 4.320 -0.157 0.000 0.207 237 K C 1.985 178.590 176.600 0.010 0.000 1.049 237 K CA 1.757 58.129 56.287 0.142 0.000 0.933 237 K CB -0.474 32.087 32.500 0.100 0.000 0.714 237 K HN 0.584 nan 8.250 nan 0.000 0.438 238 A N 1.627 124.417 122.820 -0.050 0.000 1.883 238 A HA -0.182 4.044 4.320 -0.157 0.000 0.217 238 A C 2.022 179.535 177.584 -0.119 0.000 1.186 238 A CA 1.623 53.612 52.037 -0.080 0.000 0.624 238 A CB -0.442 18.509 19.000 -0.082 0.000 0.822 238 A HN 0.201 nan 8.150 nan 0.000 0.444 239 K N -0.387 119.917 120.400 -0.160 0.000 2.025 239 K HA -0.034 4.192 4.320 -0.157 0.000 0.207 239 K C 2.387 178.758 176.600 -0.382 0.000 1.049 239 K CA 1.273 57.407 56.287 -0.255 0.000 0.933 239 K CB -0.837 31.515 32.500 -0.246 0.000 0.714 239 K HN 0.427 nan 8.250 nan 0.000 0.438 240 A N 1.336 124.033 122.820 -0.205 0.000 1.884 240 A HA -0.190 4.036 4.320 -0.157 0.000 0.219 240 A C 2.512 180.035 177.584 -0.103 0.000 1.197 240 A CA 2.237 54.236 52.037 -0.062 0.000 0.637 240 A CB -0.977 18.236 19.000 0.355 0.000 0.827 240 A HN 0.081 nan 8.150 nan 0.000 0.450 241 V N 0.070 119.933 119.914 -0.085 0.000 2.252 241 V HA -0.337 3.689 4.120 -0.157 0.000 0.249 241 V C 2.604 178.625 176.094 -0.123 0.000 1.056 241 V CA 2.580 64.812 62.300 -0.113 0.000 1.022 241 V CB -0.813 30.941 31.823 -0.115 0.000 0.641 241 V HN 0.807 nan 8.190 nan 0.000 0.445 242 E N -0.206 119.909 120.200 -0.141 0.000 2.051 242 E HA -0.208 4.048 4.350 -0.157 0.000 0.192 242 E C 2.209 178.724 176.600 -0.141 0.000 0.991 242 E CA 1.508 57.830 56.400 -0.131 0.000 0.799 242 E CB -0.106 29.511 29.700 -0.137 0.000 0.748 242 E HN 0.581 nan 8.360 nan 0.000 0.449 243 L N 0.470 121.544 121.223 -0.248 0.000 2.131 243 L HA -0.074 4.172 4.340 -0.157 0.000 0.206 243 L C 2.489 179.309 176.870 -0.084 0.000 1.087 243 L CA 0.407 55.096 54.840 -0.252 0.000 0.767 243 L CB -0.135 41.574 42.059 -0.583 0.000 0.917 243 L HN 0.206 nan 8.230 nan 0.000 0.441 244 L N -1.129 120.075 121.223 -0.031 0.000 2.362 244 L HA -0.117 4.129 4.340 -0.157 0.000 0.219 244 L C 2.489 179.464 176.870 0.175 0.000 1.134 244 L CA 0.459 55.370 54.840 0.119 0.000 0.807 244 L CB -0.295 41.856 42.059 0.153 0.000 0.927 244 L HN 0.204 nan 8.230 nan 0.000 0.447 245 S N -0.120 115.635 115.700 0.092 0.000 2.336 245 S HA -0.080 4.296 4.470 -0.157 0.000 0.216 245 S C 1.844 176.478 174.600 0.056 0.000 1.032 245 S CA 0.635 58.903 58.200 0.113 0.000 0.973 245 S CB -0.176 63.039 63.200 0.026 0.000 0.888 245 S HN 0.304 nan 8.310 nan 0.000 0.455 246 L N 2.052 123.287 121.223 0.019 0.000 2.131 246 L HA -0.138 4.108 4.340 -0.157 0.000 0.210 246 L C 2.606 179.495 176.870 0.032 0.000 1.092 246 L CA 1.513 56.359 54.840 0.010 0.000 0.759 246 L CB -0.804 41.250 42.059 -0.009 0.000 0.903 246 L HN 0.479 nan 8.230 nan 0.000 0.435 247 Q N 0.141 119.977 119.800 0.060 0.000 2.082 247 Q HA -0.286 3.960 4.340 -0.157 0.000 0.211 247 Q C 2.290 178.387 176.000 0.162 0.000 1.002 247 Q CA 2.352 58.228 55.803 0.122 0.000 0.868 247 Q CB -0.271 28.557 28.738 0.150 0.000 0.931 247 Q HN 0.583 nan 8.270 nan 0.000 0.414 248 L N -0.055 121.172 121.223 0.005 0.000 2.129 248 L HA -0.192 4.054 4.340 -0.157 0.000 0.212 248 L C 2.357 179.112 176.870 -0.193 0.000 1.087 248 L CA 1.779 56.498 54.840 -0.202 0.000 0.757 248 L CB -0.584 41.336 42.059 -0.233 0.000 0.896 248 L HN 0.413 nan 8.230 nan 0.000 0.434 249 T N -5.483 109.025 114.554 -0.077 0.000 3.044 249 T HA 0.170 4.426 4.350 -0.157 0.000 0.260 249 T C 0.693 175.366 174.700 -0.045 0.000 1.019 249 T CA -0.401 61.640 62.100 -0.099 0.000 0.921 249 T CB 0.398 69.204 68.868 -0.104 0.000 1.053 249 T HN -0.027 nan 8.240 nan 0.000 0.533 250 Q N 1.854 121.680 119.800 0.044 0.000 2.309 250 Q HA 0.509 4.755 4.340 -0.157 0.000 0.264 250 Q C -2.958 173.082 176.000 0.067 0.000 1.008 250 Q CA -3.004 52.831 55.803 0.055 0.000 0.853 250 Q CB 1.616 30.386 28.738 0.053 0.000 1.314 250 Q HN 0.100 nan 8.270 nan 0.000 0.448 251 P HA -0.070 nan 4.420 nan 0.000 0.263 251 P C -0.416 176.796 177.300 -0.147 0.000 1.175 251 P CA 0.143 63.176 63.100 -0.112 0.000 0.761 251 P CB 0.378 32.036 31.700 -0.070 0.000 0.794 252 V N 6.187 125.883 119.914 -0.364 0.000 2.421 252 V HA 0.030 4.056 4.120 -0.157 0.000 0.271 252 V C 1.432 177.463 176.094 -0.106 0.000 1.031 252 V CA 0.442 62.529 62.300 -0.354 0.000 1.032 252 V CB -0.433 30.985 31.823 -0.676 0.000 1.009 252 V HN 0.426 nan 8.190 nan 0.000 0.477 253 R N 4.264 124.784 120.500 0.033 0.000 4.306 253 R HA 0.111 4.357 4.340 -0.157 0.000 0.266 253 R C 0.699 177.071 176.300 0.120 0.000 1.624 253 R CA -0.216 55.985 56.100 0.168 0.000 1.487 253 R CB -0.020 30.368 30.300 0.147 0.000 1.441 253 R HN 0.833 nan 8.270 nan 0.000 0.750 254 Y N 1.742 122.053 120.300 0.018 0.000 2.181 254 Y HA -0.338 4.117 4.550 -0.158 0.000 0.288 254 Y C 2.551 178.489 175.900 0.062 0.000 1.146 254 Y CA 2.114 60.233 58.100 0.032 0.000 1.164 254 Y CB 0.170 38.673 38.460 0.072 0.000 0.982 254 Y HN 0.337 nan 8.280 nan 0.000 0.515 255 Q N 0.258 120.123 119.800 0.108 0.000 2.014 255 Q HA -0.266 3.980 4.340 -0.157 0.000 0.207 255 Q C 1.781 177.740 176.000 -0.069 0.000 0.993 255 Q CA 2.457 58.271 55.803 0.019 0.000 0.850 255 Q CB -0.313 28.480 28.738 0.091 0.000 0.916 255 Q HN 0.464 nan 8.270 nan 0.000 0.417 256 D N -0.162 120.216 120.400 -0.037 0.000 2.149 256 D HA -0.164 4.382 4.640 -0.157 0.000 0.198 256 D C 2.050 178.296 176.300 -0.091 0.000 0.990 256 D CA 1.315 55.282 54.000 -0.056 0.000 0.839 256 D CB -0.515 40.265 40.800 -0.034 0.000 0.948 256 D HN 0.375 nan 8.370 nan 0.000 0.460 257 C N 0.349 119.573 119.300 -0.125 0.000 2.432 257 C HA -0.082 4.284 4.460 -0.157 0.000 0.277 257 C C 2.991 177.864 174.990 -0.196 0.000 1.249 257 C CA 0.205 59.127 59.018 -0.160 0.000 1.725 257 C CB -0.807 26.840 27.740 -0.155 0.000 2.028 257 C HN 0.174 nan 8.230 nan 0.000 0.477 258 V N 1.076 120.821 119.914 -0.282 0.000 2.307 258 V HA -0.217 3.809 4.120 -0.157 0.000 0.245 258 V C 2.463 178.523 176.094 -0.056 0.000 1.045 258 V CA 1.813 64.000 62.300 -0.189 0.000 1.024 258 V CB -0.643 30.978 31.823 -0.336 0.000 0.651 258 V HN 0.557 nan 8.190 nan 0.000 0.449 259 K N 0.427 120.783 120.400 -0.073 0.000 2.009 259 K HA -0.142 4.084 4.320 -0.157 0.000 0.210 259 K C 2.191 178.771 176.600 -0.034 0.000 1.049 259 K CA 1.819 58.086 56.287 -0.034 0.000 0.929 259 K CB -0.465 32.012 32.500 -0.038 0.000 0.714 259 K HN 0.388 nan 8.250 nan 0.000 0.440 260 S N 1.221 116.883 115.700 -0.064 0.000 2.528 260 S HA -0.049 4.327 4.470 -0.157 0.000 0.244 260 S C 1.014 175.555 174.600 -0.099 0.000 0.982 260 S CA 0.848 59.002 58.200 -0.076 0.000 0.953 260 S CB -0.150 62.997 63.200 -0.089 0.000 0.754 260 S HN 0.312 nan 8.310 nan 0.000 0.529 261 N N 0.105 118.753 118.700 -0.087 0.000 2.129 261 N HA 0.098 4.744 4.740 -0.157 0.000 0.222 261 N C 0.963 176.541 175.510 0.113 0.000 1.303 261 N CA 0.029 53.002 53.050 -0.127 0.000 0.897 261 N CB -0.070 38.105 38.487 -0.520 0.000 1.093 261 N HN 0.269 nan 8.380 nan 0.000 0.501 262 N N 1.920 120.714 118.700 0.158 0.000 2.272 262 N HA -0.131 4.515 4.740 -0.157 0.000 0.185 262 N C 0.833 176.415 175.510 0.118 0.000 1.014 262 N CA 1.423 54.613 53.050 0.234 0.000 0.870 262 N CB 0.129 38.728 38.487 0.188 0.000 0.975 262 N HN 0.037 nan 8.380 nan 0.000 0.433 263 D N -0.377 120.062 120.400 0.066 0.000 2.269 263 D HA -0.046 4.500 4.640 -0.157 0.000 0.208 263 D C 1.360 177.673 176.300 0.021 0.000 0.963 263 D CA 0.684 54.703 54.000 0.032 0.000 0.864 263 D CB -0.056 40.753 40.800 0.016 0.000 0.936 263 D HN 0.427 nan 8.370 nan 0.000 0.505 264 R N 0.143 120.671 120.500 0.047 0.000 2.313 264 R HA 0.121 4.367 4.340 -0.157 0.000 0.199 264 R C 0.616 176.913 176.300 -0.007 0.000 0.958 264 R CA 0.148 56.275 56.100 0.044 0.000 1.047 264 R CB 0.341 30.701 30.300 0.100 0.000 0.955 264 R HN 0.126 nan 8.270 nan 0.000 0.481 265 V N -4.013 115.858 119.914 -0.071 0.000 3.181 265 V HA 0.351 4.377 4.120 -0.157 0.000 0.308 265 V C -0.512 175.456 176.094 -0.210 0.000 1.214 265 V CA -1.013 61.156 62.300 -0.219 0.000 1.053 265 V CB 2.571 34.104 31.823 -0.484 0.000 1.069 265 V HN -0.157 nan 8.190 nan 0.000 0.441 266 D N 0.297 120.566 120.400 -0.218 0.000 2.389 266 D HA 0.417 4.963 4.640 -0.157 0.000 0.206 266 D C 0.070 176.231 176.300 -0.232 0.000 1.055 266 D CA 1.010 54.919 54.000 -0.151 0.000 0.856 266 D CB 2.005 42.775 40.800 -0.050 0.000 0.957 266 D HN 0.574 nan 8.370 nan 0.000 0.509 267 I N -0.625 119.680 120.570 -0.442 0.000 2.947 267 I HA 0.278 4.354 4.170 -0.157 0.000 0.301 267 I C -1.866 173.768 176.117 -0.804 0.000 1.453 267 I CA -0.707 60.282 61.300 -0.519 0.000 0.984 267 I CB 2.088 39.699 38.000 -0.649 0.000 1.333 267 I HN -0.364 nan 8.210 nan 0.000 0.475 268 F N 4.920 124.588 119.950 -0.470 0.000 2.532 268 F HA 0.564 4.996 4.527 -0.158 0.000 0.321 268 F C -0.897 174.646 175.800 -0.430 0.000 1.089 268 F CA -0.409 57.336 58.000 -0.426 0.000 0.926 268 F CB 1.851 40.739 39.000 -0.187 0.000 1.168 268 F HN 0.071 nan 8.300 nan 0.000 0.459 269 F N 1.305 121.243 119.950 -0.020 0.000 2.402 269 F HA 0.284 4.716 4.527 -0.158 0.000 0.355 269 F C 0.151 175.888 175.800 -0.104 0.000 1.123 269 F CA -0.903 57.031 58.000 -0.110 0.000 1.021 269 F CB 1.312 40.192 39.000 -0.199 0.000 1.160 269 F HN 0.432 nan 8.300 nan 0.000 0.451 270 E N 5.314 125.574 120.200 0.100 0.000 2.070 270 E HA 0.258 4.514 4.350 -0.157 0.000 0.282 270 E C -0.979 175.590 176.600 -0.051 0.000 1.104 270 E CA -0.376 56.022 56.400 -0.003 0.000 0.876 270 E CB 0.587 30.294 29.700 0.012 0.000 1.055 270 E HN 0.598 nan 8.360 nan 0.000 0.401 271 L N 5.163 126.264 121.223 -0.203 0.000 2.260 271 L HA 0.580 4.826 4.340 -0.157 0.000 0.289 271 L C 0.723 177.584 176.870 -0.014 0.000 1.057 271 L CA -0.075 54.669 54.840 -0.160 0.000 0.811 271 L CB 0.830 42.698 42.059 -0.319 0.000 1.184 271 L HN 0.855 nan 8.230 nan 0.000 0.429 272 G N 1.699 110.571 108.800 0.121 0.000 2.331 272 G HA2 -0.139 3.727 3.960 -0.157 0.000 0.479 272 G HA3 -0.139 3.727 3.960 -0.157 0.000 0.479 272 G C -1.011 173.979 174.900 0.151 0.000 1.262 272 G CA -0.490 44.727 45.100 0.196 0.000 1.029 272 G HN 0.736 nan 8.290 nan 0.000 0.487 273 C N 0.919 120.304 119.300 0.142 0.000 2.604 273 C HA 0.856 5.222 4.460 -0.157 0.000 0.396 273 C C 1.586 176.606 174.990 0.050 0.000 1.282 273 C CA 2.003 61.071 59.018 0.083 0.000 2.292 273 C CB -0.132 27.668 27.740 0.100 0.000 2.633 273 C HN 2.881 nan 8.230 nan 0.000 0.620 274 G N 4.003 112.814 108.800 0.019 0.000 2.698 274 G HA2 -0.060 3.806 3.960 -0.157 0.000 0.225 274 G HA3 -0.060 3.806 3.960 -0.157 0.000 0.225 274 G C -0.046 174.851 174.900 -0.005 0.000 1.345 274 G CA -0.016 45.087 45.100 0.004 0.000 0.871 274 G HN 1.438 nan 8.290 nan 0.000 0.540 275 S N -0.537 115.153 115.700 -0.016 0.000 3.073 275 S HA 0.319 4.695 4.470 -0.157 0.000 0.252 275 S C 1.787 176.363 174.600 -0.039 0.000 0.953 275 S CA 0.566 58.753 58.200 -0.021 0.000 1.105 275 S CB 0.946 64.135 63.200 -0.018 0.000 1.070 275 S HN 1.057 nan 8.310 nan 0.000 0.574 276 V N 1.264 121.144 119.914 -0.056 0.000 2.282 276 V HA -0.212 3.814 4.120 -0.157 0.000 0.249 276 V C 2.063 178.080 176.094 -0.127 0.000 1.057 276 V CA 1.816 64.056 62.300 -0.099 0.000 1.032 276 V CB -0.475 31.267 31.823 -0.136 0.000 0.645 276 V HN 0.425 nan 8.190 nan 0.000 0.447 277 L N -0.595 120.558 121.223 -0.116 0.000 2.179 277 L HA -0.003 4.243 4.340 -0.157 0.000 0.208 277 L C 2.303 179.143 176.870 -0.051 0.000 1.096 277 L CA 1.495 56.266 54.840 -0.114 0.000 0.779 277 L CB -1.023 40.996 42.059 -0.067 0.000 0.922 277 L HN 0.283 nan 8.230 nan 0.000 0.443 278 K N -0.337 120.039 120.400 -0.040 0.000 2.044 278 K HA -0.202 4.024 4.320 -0.157 0.000 0.210 278 K C 2.015 178.597 176.600 -0.030 0.000 1.049 278 K CA 1.586 57.854 56.287 -0.031 0.000 0.927 278 K CB -0.433 32.057 32.500 -0.017 0.000 0.713 278 K HN 0.406 nan 8.250 nan 0.000 0.443 279 G N 1.208 109.988 108.800 -0.034 0.000 2.453 279 G HA2 -0.239 3.627 3.960 -0.157 0.000 0.215 279 G HA3 -0.239 3.627 3.960 -0.157 0.000 0.215 279 G C 1.496 176.386 174.900 -0.017 0.000 1.201 279 G CA 0.815 45.898 45.100 -0.028 0.000 0.784 279 G HN 0.228 nan 8.290 nan 0.000 0.545 280 L N 0.655 121.865 121.223 -0.022 0.000 2.127 280 L HA -0.102 4.144 4.340 -0.157 0.000 0.211 280 L C 2.523 179.434 176.870 0.068 0.000 1.089 280 L CA 0.899 55.757 54.840 0.030 0.000 0.757 280 L CB -0.440 41.633 42.059 0.023 0.000 0.899 280 L HN 0.143 nan 8.230 nan 0.000 0.434 281 N N -0.334 118.384 118.700 0.029 0.000 2.331 281 N HA -0.110 4.536 4.740 -0.157 0.000 0.180 281 N C 1.705 177.206 175.510 -0.016 0.000 1.019 281 N CA 0.603 53.636 53.050 -0.028 0.000 0.881 281 N CB -0.119 38.280 38.487 -0.148 0.000 0.972 281 N HN 0.152 nan 8.380 nan 0.000 0.435 282 K N 1.175 121.572 120.400 -0.006 0.000 2.059 282 K HA -0.074 4.152 4.320 -0.157 0.000 0.212 282 K C 1.551 178.156 176.600 0.009 0.000 1.050 282 K CA 1.118 57.407 56.287 0.002 0.000 0.927 282 K CB -0.194 32.307 32.500 0.002 0.000 0.714 282 K HN 0.283 nan 8.250 nan 0.000 0.447 283 R N 0.264 120.773 120.500 0.015 0.000 2.313 283 R HA 0.112 4.358 4.340 -0.157 0.000 0.199 283 R C 1.894 178.206 176.300 0.021 0.000 0.958 283 R CA 0.398 56.510 56.100 0.020 0.000 1.047 283 R CB 0.020 30.336 30.300 0.027 0.000 0.955 283 R HN 0.233 nan 8.270 nan 0.000 0.481 284 L N -0.993 120.239 121.223 0.016 0.000 2.840 284 L HA 0.204 4.450 4.340 -0.157 0.000 0.249 284 L C 0.442 177.314 176.870 0.004 0.000 1.119 284 L CA -0.030 54.815 54.840 0.008 0.000 0.930 284 L CB 0.716 42.776 42.059 0.002 0.000 1.295 284 L HN -0.046 nan 8.230 nan 0.000 0.534 285 S N -1.338 114.368 115.700 0.010 0.000 2.567 285 S HA 0.333 4.709 4.470 -0.157 0.000 0.270 285 S C -0.652 173.974 174.600 0.044 0.000 1.152 285 S CA -0.664 57.560 58.200 0.040 0.000 0.835 285 S CB 1.155 64.395 63.200 0.066 0.000 1.115 285 S HN 0.066 nan 8.310 nan 0.000 0.459 286 N N 1.240 119.974 118.700 0.057 0.000 2.236 286 N HA 0.136 4.782 4.740 -0.157 0.000 0.196 286 N C -0.625 174.918 175.510 0.054 0.000 1.114 286 N CA 0.009 53.086 53.050 0.045 0.000 0.859 286 N CB 0.282 38.788 38.487 0.033 0.000 0.982 286 N HN 0.431 nan 8.380 nan 0.000 0.493 287 K N 1.903 122.361 120.400 0.097 0.000 2.185 287 K HA 0.362 4.588 4.320 -0.157 0.000 0.271 287 K C -2.231 174.436 176.600 0.113 0.000 1.013 287 K CA -1.643 54.708 56.287 0.106 0.000 0.943 287 K CB 0.345 32.953 32.500 0.181 0.000 0.998 287 K HN -0.039 nan 8.250 nan 0.000 0.468 288 P HA 0.198 nan 4.420 nan 0.000 0.274 288 P C -0.774 176.561 177.300 0.059 0.000 1.237 288 P CA -0.337 62.773 63.100 0.017 0.000 0.793 288 P CB 0.568 32.236 31.700 -0.053 0.000 0.977 289 T N 1.756 116.335 114.554 0.042 0.000 2.906 289 T HA 0.459 4.715 4.350 -0.157 0.000 0.302 289 T C 0.042 174.768 174.700 0.043 0.000 1.002 289 T CA -0.272 61.867 62.100 0.065 0.000 0.988 289 T CB -0.054 68.838 68.868 0.040 0.000 0.972 289 T HN 0.144 nan 8.240 nan 0.000 0.447 290 I N 3.490 124.106 120.570 0.077 0.000 2.416 290 I HA 0.237 4.313 4.170 -0.157 0.000 0.288 290 I C 0.851 177.010 176.117 0.071 0.000 1.051 290 I CA -0.166 61.175 61.300 0.069 0.000 1.375 290 I CB 0.950 38.995 38.000 0.075 0.000 1.407 290 I HN 0.573 nan 8.210 nan 0.000 0.516 291 S N 5.723 121.438 115.700 0.026 0.000 2.475 291 S HA 0.530 4.906 4.470 -0.157 0.000 0.281 291 S C -0.279 174.322 174.600 0.001 0.000 1.198 291 S CA -0.843 57.366 58.200 0.016 0.000 1.063 291 S CB 1.406 64.609 63.200 0.005 0.000 0.972 291 S HN 0.326 nan 8.310 nan 0.000 0.486 292 V N 3.385 123.306 119.914 0.011 0.000 2.220 292 V HA 0.556 4.582 4.120 -0.157 0.000 0.265 292 V C 1.015 177.198 176.094 0.149 0.000 1.078 292 V CA -0.257 62.069 62.300 0.044 0.000 0.872 292 V CB 0.230 32.040 31.823 -0.021 0.000 1.121 292 V HN 1.146 nan 8.190 nan 0.000 0.460 293 G N 1.429 110.247 108.800 0.030 0.000 3.104 293 G HA2 0.225 4.091 3.960 -0.157 0.000 0.237 293 G HA3 0.225 4.091 3.960 -0.157 0.000 0.237 293 G C -0.005 174.511 174.900 -0.641 0.000 1.035 293 G CA -0.026 45.012 45.100 -0.104 0.000 0.844 293 G HN 0.515 nan 8.290 nan 0.000 0.531 294 D N -0.859 119.260 120.400 -0.467 0.000 2.477 294 D HA 0.205 4.751 4.640 -0.157 0.000 0.234 294 D C 0.488 176.670 176.300 -0.197 0.000 1.048 294 D CA -0.713 53.033 54.000 -0.423 0.000 0.959 294 D CB 1.833 42.530 40.800 -0.171 0.000 1.408 294 D HN -0.155 nan 8.370 nan 0.000 0.496 295 N N 0.677 119.342 118.700 -0.058 0.000 2.223 295 N HA -0.145 4.501 4.740 -0.157 0.000 0.185 295 N C 1.341 176.900 175.510 0.081 0.000 1.016 295 N CA 1.221 54.364 53.050 0.154 0.000 0.863 295 N CB 0.139 38.735 38.487 0.182 0.000 0.983 295 N HN 0.322 nan 8.380 nan 0.000 0.429 296 K N -0.421 119.988 120.400 0.014 0.000 2.002 296 K HA -0.071 4.155 4.320 -0.157 0.000 0.209 296 K C 1.951 178.552 176.600 0.002 0.000 1.048 296 K CA 1.545 57.834 56.287 0.003 0.000 0.930 296 K CB -0.629 31.861 32.500 -0.017 0.000 0.714 296 K HN 0.230 nan 8.250 nan 0.000 0.438 297 G N 1.865 110.659 108.800 -0.010 0.000 2.418 297 G HA2 -0.262 3.604 3.960 -0.157 0.000 0.217 297 G HA3 -0.262 3.604 3.960 -0.157 0.000 0.217 297 G C 1.502 176.394 174.900 -0.014 0.000 1.158 297 G CA 0.661 45.753 45.100 -0.013 0.000 0.771 297 G HN 0.306 nan 8.290 nan 0.000 0.545 298 L N 0.295 121.548 121.223 0.049 0.000 2.013 298 L HA -0.143 4.103 4.340 -0.157 0.000 0.212 298 L C 2.340 179.190 176.870 -0.033 0.000 1.073 298 L CA 2.271 57.127 54.840 0.027 0.000 0.753 298 L CB -0.340 41.800 42.059 0.134 0.000 0.890 298 L HN 0.157 nan 8.230 nan 0.000 0.432 299 D N -0.653 119.752 120.400 0.009 0.000 2.178 299 D HA -0.200 4.346 4.640 -0.157 0.000 0.202 299 D C 2.053 178.345 176.300 -0.013 0.000 0.974 299 D CA 0.930 54.930 54.000 0.001 0.000 0.841 299 D CB 0.106 40.918 40.800 0.021 0.000 0.953 299 D HN 0.413 nan 8.370 nan 0.000 0.478 300 E N 0.094 120.285 120.200 -0.015 0.000 2.107 300 E HA -0.108 4.148 4.350 -0.157 0.000 0.191 300 E C 1.975 178.566 176.600 -0.015 0.000 0.982 300 E CA 0.748 57.149 56.400 0.002 0.000 0.809 300 E CB 0.053 29.758 29.700 0.008 0.000 0.756 300 E HN 0.188 nan 8.360 nan 0.000 0.459 301 A N 1.306 124.047 122.820 -0.132 0.000 1.883 301 A HA -0.189 4.037 4.320 -0.157 0.000 0.217 301 A C 2.140 179.597 177.584 -0.211 0.000 1.186 301 A CA 1.446 53.287 52.037 -0.328 0.000 0.624 301 A CB -0.722 17.896 19.000 -0.636 0.000 0.822 301 A HN 0.310 nan 8.150 nan 0.000 0.444 302 I N -0.207 120.265 120.570 -0.163 0.000 2.163 302 I HA -0.314 3.762 4.170 -0.157 0.000 0.243 302 I C 2.471 178.574 176.117 -0.023 0.000 1.085 302 I CA 1.869 63.107 61.300 -0.104 0.000 1.347 302 I CB -0.612 37.338 38.000 -0.083 0.000 1.044 302 I HN 0.442 nan 8.210 nan 0.000 0.408 303 E N 0.399 120.609 120.200 0.015 0.000 2.118 303 E HA -0.264 3.992 4.350 -0.157 0.000 0.195 303 E C 2.086 178.746 176.600 0.102 0.000 0.992 303 E CA 1.506 57.933 56.400 0.044 0.000 0.804 303 E CB -0.275 29.463 29.700 0.063 0.000 0.741 303 E HN 0.495 nan 8.360 nan 0.000 0.458 304 F N 1.494 121.476 119.950 0.054 0.000 2.113 304 F HA -0.146 4.287 4.527 -0.156 0.000 0.297 304 F C 1.917 177.838 175.800 0.201 0.000 1.103 304 F CA 1.205 59.322 58.000 0.196 0.000 1.248 304 F CB -0.054 39.048 39.000 0.171 0.000 0.999 304 F HN -0.107 nan 8.300 nan 0.000 0.475 305 L N 0.154 121.483 121.223 0.176 0.000 2.046 305 L HA -0.190 4.056 4.340 -0.157 0.000 0.208 305 L C 2.520 179.354 176.870 -0.059 0.000 1.077 305 L CA 1.317 56.188 54.840 0.053 0.000 0.747 305 L CB -0.883 41.189 42.059 0.020 0.000 0.896 305 L HN 0.157 nan 8.230 nan 0.000 0.432 306 E N 0.091 120.251 120.200 -0.066 0.000 2.085 306 E HA -0.279 3.977 4.350 -0.157 0.000 0.194 306 E C 1.973 178.469 176.600 -0.173 0.000 0.994 306 E CA 1.451 57.794 56.400 -0.095 0.000 0.801 306 E CB -0.046 29.609 29.700 -0.075 0.000 0.743 306 E HN 0.569 nan 8.360 nan 0.000 0.453 307 E N -0.318 119.721 120.200 -0.268 0.000 2.042 307 E HA -0.105 4.151 4.350 -0.157 0.000 0.189 307 E C 1.157 177.359 176.600 -0.664 0.000 0.974 307 E CA 0.585 56.671 56.400 -0.524 0.000 0.806 307 E CB 0.092 29.340 29.700 -0.754 0.000 0.769 307 E HN 0.247 nan 8.360 nan 0.000 0.451 308 Y N -0.323 119.705 120.300 -0.454 0.000 2.458 308 Y HA 0.253 4.709 4.550 -0.157 0.000 0.256 308 Y C 0.637 176.392 175.900 -0.241 0.000 1.159 308 Y CA -0.189 57.652 58.100 -0.432 0.000 1.261 308 Y CB 0.727 38.721 38.460 -0.775 0.000 1.119 308 Y HN -0.187 nan 8.280 nan 0.000 0.524 309 V N 0.000 119.869 119.914 -0.076 0.000 2.409 309 V HA 0.000 4.026 4.120 -0.157 0.000 0.244 309 V CA 0.000 62.319 62.300 0.031 0.000 1.235 309 V CB 0.000 31.835 31.823 0.021 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556