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 1vj0_1_A DATA FIRST_RESID 2 DATA SEQUENCE MGLKAHAMVL EKFNQPLVYK EFEISDIPRG SILVEILSAG VCGSDVHMFR DATA SEQUENCE GEDPRVPLPI ILGHEGAGRV VEVNGEKRDL NGELLKPGDL IVWNRGITCG DATA SEQUENCE ECYWCKVSKE PYLCPNRKVY GINRGCSEYP HLRGCYSSHI VLDPETDVLK DATA SEQUENCE VSEKDDLDVL AMAMCSGATA YHAFDEYPES FAGKTVVIQG AGPLGLFGVV DATA SEQUENCE IARSLGAENV IVIAGSPNRL KLAEEIGADL TLNRRETSVE ERRKAIMDIT DATA SEQUENCE HGRGADFILE ATGDSRALLE GSELLRRGGF YSVAGVAVPQ DPVPFKVYEW DATA SEQUENCE LVLKNATFKG IWVSDTSHFV KTVSITSRNY QLLSKLITHR LPLKEANKAL DATA SEQUENCE ELMESREALK VILYPE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.313 176.300 0.021 0.000 1.140 2 M CA 0.000 55.311 55.300 0.019 0.000 0.988 2 M CB 0.000 32.609 32.600 0.014 0.000 1.302 3 G N 1.700 110.517 108.800 0.028 0.000 2.651 3 G HA2 0.469 4.427 3.960 -0.003 0.000 0.260 3 G HA3 0.469 4.427 3.960 -0.003 0.000 0.260 3 G C -0.450 174.463 174.900 0.022 0.000 1.216 3 G CA -0.495 44.625 45.100 0.033 0.000 0.913 3 G HN 0.274 nan 8.290 nan 0.000 0.535 4 L N -0.387 120.836 121.223 0.001 0.000 2.367 4 L HA 0.605 4.943 4.340 -0.003 0.000 0.275 4 L C 0.847 177.707 176.870 -0.018 0.000 1.129 4 L CA -0.601 54.213 54.840 -0.044 0.000 0.839 4 L CB 0.256 42.227 42.059 -0.146 0.000 1.133 4 L HN 0.558 nan 8.230 nan 0.000 0.453 5 K N 4.719 125.131 120.400 0.019 0.000 2.284 5 K HA 0.761 5.080 4.320 -0.003 0.000 0.287 5 K C -0.348 176.328 176.600 0.127 0.000 1.081 5 K CA 0.126 56.465 56.287 0.087 0.000 0.910 5 K CB 0.840 33.405 32.500 0.109 0.000 1.088 5 K HN 0.904 nan 8.250 nan 0.000 0.478 6 A N 2.524 125.445 122.820 0.168 0.000 2.346 6 A HA 0.954 5.272 4.320 -0.003 0.000 0.313 6 A C -0.419 177.378 177.584 0.355 0.000 1.140 6 A CA -0.600 51.587 52.037 0.250 0.000 0.826 6 A CB 0.868 19.962 19.000 0.157 0.000 1.332 6 A HN 1.156 nan 8.150 nan 0.000 0.457 7 H N -1.457 117.774 119.070 0.268 0.000 3.016 7 H HA 0.854 5.408 4.556 -0.003 0.000 0.362 7 H C -0.950 174.495 175.328 0.195 0.000 1.233 7 H CA -0.422 55.730 56.048 0.172 0.000 1.124 7 H CB 1.421 31.234 29.762 0.084 0.000 1.850 7 H HN 1.327 nan 8.280 nan 0.000 0.549 8 A N 2.034 125.001 122.820 0.244 0.000 2.599 8 A HA 0.540 4.859 4.320 -0.003 0.000 0.290 8 A C -1.335 176.381 177.584 0.220 0.000 1.101 8 A CA -0.982 51.185 52.037 0.217 0.000 0.674 8 A CB 2.007 21.114 19.000 0.179 0.000 1.277 8 A HN 0.491 nan 8.150 nan 0.000 0.419 9 M N 2.047 121.794 119.600 0.246 0.000 2.066 9 M HA 0.391 4.869 4.480 -0.003 0.000 0.340 9 M C -0.770 175.670 176.300 0.234 0.000 1.053 9 M CA -0.459 54.990 55.300 0.249 0.000 0.983 9 M CB 0.461 33.223 32.600 0.269 0.000 1.520 9 M HN 0.376 nan 8.290 nan 0.000 0.428 10 V N 4.730 124.756 119.914 0.187 0.000 2.427 10 V HA 0.368 4.486 4.120 -0.003 0.000 0.286 10 V C -0.188 175.987 176.094 0.135 0.000 1.034 10 V CA -0.934 61.456 62.300 0.151 0.000 0.893 10 V CB 1.981 33.888 31.823 0.140 0.000 0.982 10 V HN 0.686 nan 8.190 nan 0.000 0.452 11 L N 4.660 125.950 121.223 0.112 0.000 2.278 11 L HA 0.364 4.703 4.340 -0.003 0.000 0.287 11 L C 0.953 177.807 176.870 -0.027 0.000 1.072 11 L CA 0.863 55.747 54.840 0.074 0.000 0.819 11 L CB 0.507 42.616 42.059 0.084 0.000 1.176 11 L HN 0.750 nan 8.230 nan 0.000 0.435 12 E N 3.588 123.755 120.200 -0.055 0.000 2.244 12 E HA 0.147 4.495 4.350 -0.003 0.000 0.196 12 E C -0.332 176.146 176.600 -0.203 0.000 0.939 12 E CA 0.387 56.729 56.400 -0.097 0.000 0.884 12 E CB 0.521 30.192 29.700 -0.049 0.000 0.850 12 E HN 0.524 nan 8.360 nan 0.000 0.481 13 K N 0.762 121.020 120.400 -0.237 0.000 2.498 13 K HA 0.315 4.634 4.320 -0.003 0.000 0.254 13 K C -1.124 175.262 176.600 -0.356 0.000 0.933 13 K CA -0.713 55.383 56.287 -0.318 0.000 0.806 13 K CB 1.742 34.147 32.500 -0.159 0.000 1.301 13 K HN -0.178 nan 8.250 nan 0.000 0.432 14 F N 2.187 122.027 119.950 -0.183 0.000 2.553 14 F HA 0.024 4.550 4.527 -0.003 0.000 0.356 14 F C 1.380 176.937 175.800 -0.405 0.000 1.142 14 F CA 0.133 57.941 58.000 -0.319 0.000 1.322 14 F CB 0.019 38.904 39.000 -0.191 0.000 1.126 14 F HN 0.657 nan 8.300 nan 0.000 0.599 15 N N -0.213 118.148 118.700 -0.565 0.000 2.778 15 N HA -0.215 4.524 4.740 -0.003 0.000 0.249 15 N C -0.512 174.882 175.510 -0.193 0.000 1.069 15 N CA 0.634 53.418 53.050 -0.443 0.000 0.831 15 N CB -0.697 37.743 38.487 -0.077 0.000 1.142 15 N HN 0.535 nan 8.380 nan 0.000 0.573 16 Q N -0.011 119.649 119.800 -0.232 0.000 2.309 16 Q HA 0.497 4.836 4.340 -0.003 0.000 0.264 16 Q C -2.305 173.835 176.000 0.233 0.000 1.008 16 Q CA -1.681 54.145 55.803 0.038 0.000 0.853 16 Q CB 1.349 30.084 28.738 -0.004 0.000 1.314 16 Q HN -0.018 nan 8.270 nan 0.000 0.448 17 P HA -0.061 nan 4.420 nan 0.000 0.264 17 P C -0.212 177.261 177.300 0.289 0.000 1.179 17 P CA 0.314 63.602 63.100 0.314 0.000 0.763 17 P CB 0.391 32.192 31.700 0.168 0.000 0.806 18 L N 2.183 123.599 121.223 0.321 0.000 2.485 18 L HA 0.126 4.464 4.340 -0.003 0.000 0.275 18 L C 0.719 177.697 176.870 0.180 0.000 1.207 18 L CA -0.139 54.851 54.840 0.249 0.000 0.855 18 L CB -0.073 42.140 42.059 0.257 0.000 1.114 18 L HN 0.207 nan 8.230 nan 0.000 0.485 19 V N 1.092 121.100 119.914 0.156 0.000 2.513 19 V HA 0.338 4.456 4.120 -0.003 0.000 0.299 19 V C -0.558 175.631 176.094 0.159 0.000 1.035 19 V CA -0.975 61.409 62.300 0.140 0.000 0.889 19 V CB 1.384 33.262 31.823 0.091 0.000 0.988 19 V HN 0.540 nan 8.190 nan 0.000 0.440 20 Y N 4.113 124.453 120.300 0.066 0.000 2.465 20 Y HA 0.536 5.085 4.550 -0.003 0.000 0.331 20 Y C 0.163 176.084 175.900 0.036 0.000 1.102 20 Y CA 0.408 58.552 58.100 0.072 0.000 1.358 20 Y CB 0.528 39.011 38.460 0.037 0.000 1.213 20 Y HN 0.962 nan 8.280 nan 0.000 0.525 21 K N 4.779 124.794 120.400 -0.641 0.000 2.508 21 K HA 0.395 4.714 4.320 -0.003 0.000 0.260 21 K C -1.510 174.632 176.600 -0.765 0.000 0.949 21 K CA -0.709 55.199 56.287 -0.632 0.000 0.834 21 K CB 1.640 33.870 32.500 -0.450 0.000 1.365 21 K HN 0.779 nan 8.250 nan 0.000 0.437 22 E N 1.781 121.562 120.200 -0.699 0.000 2.212 22 E HA 0.455 4.803 4.350 -0.003 0.000 0.270 22 E C -1.263 174.948 176.600 -0.648 0.000 0.956 22 E CA -0.753 55.398 56.400 -0.415 0.000 0.825 22 E CB 1.361 30.960 29.700 -0.169 0.000 1.167 22 E HN 0.260 nan 8.360 nan 0.000 0.400 23 F N 0.455 120.392 119.950 -0.022 0.000 2.599 23 F HA 0.291 4.816 4.527 -0.003 0.000 0.311 23 F C -0.165 175.665 175.800 0.050 0.000 1.076 23 F CA -0.899 57.104 58.000 0.005 0.000 0.937 23 F CB 1.953 40.959 39.000 0.011 0.000 1.282 23 F HN 0.326 nan 8.300 nan 0.000 0.460 24 E N 2.831 123.196 120.200 0.276 0.000 2.165 24 E HA 0.511 4.859 4.350 -0.003 0.000 0.266 24 E C -1.594 175.159 176.600 0.255 0.000 0.889 24 E CA -0.599 55.917 56.400 0.193 0.000 0.756 24 E CB 1.047 30.824 29.700 0.128 0.000 1.131 24 E HN 0.422 nan 8.360 nan 0.000 0.411 25 I N 4.046 124.711 120.570 0.158 0.000 2.339 25 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 25 I C 0.606 176.804 176.117 0.135 0.000 0.994 25 I CA -0.177 61.216 61.300 0.155 0.000 1.191 25 I CB 0.667 38.657 38.000 -0.017 0.000 1.343 25 I HN 0.597 nan 8.210 nan 0.000 0.458 26 S N 4.366 120.203 115.700 0.228 0.000 3.064 26 S HA 0.175 4.643 4.470 -0.003 0.000 0.170 26 S C 0.222 174.902 174.600 0.134 0.000 0.713 26 S CA 0.125 58.401 58.200 0.127 0.000 0.891 26 S CB 0.187 63.432 63.200 0.077 0.000 0.772 26 S HN 0.674 nan 8.310 nan 0.000 0.701 27 D N 1.557 122.052 120.400 0.158 0.000 2.372 27 D HA 0.342 4.980 4.640 -0.003 0.000 0.243 27 D C -0.018 176.395 176.300 0.187 0.000 1.121 27 D CA -0.004 54.076 54.000 0.134 0.000 0.898 27 D CB 0.503 41.356 40.800 0.088 0.000 1.202 27 D HN 0.496 nan 8.370 nan 0.000 0.428 28 I N -1.296 119.320 120.570 0.078 0.000 2.892 28 I HA 0.587 4.756 4.170 -0.003 0.000 0.306 28 I C -2.656 173.471 176.117 0.017 0.000 1.078 28 I CA -2.664 58.647 61.300 0.018 0.000 1.032 28 I CB 2.037 40.009 38.000 -0.047 0.000 1.229 28 I HN 0.067 nan 8.210 nan 0.000 0.435 29 P HA 0.049 nan 4.420 nan 0.000 0.267 29 P C -0.657 176.639 177.300 -0.006 0.000 1.200 29 P CA -0.194 62.906 63.100 0.000 0.000 0.772 29 P CB 0.409 32.100 31.700 -0.014 0.000 0.855 30 R N 2.228 122.728 120.500 -0.000 0.000 2.494 30 R HA 0.090 4.428 4.340 -0.003 0.000 0.291 30 R C 1.237 177.532 176.300 -0.008 0.000 0.953 30 R CA 1.593 57.692 56.100 -0.002 0.000 1.098 30 R CB -0.932 29.368 30.300 0.001 0.000 0.911 30 R HN 0.872 nan 8.270 nan 0.000 0.407 31 G N 2.309 111.103 108.800 -0.010 0.000 2.217 31 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.246 31 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.246 31 G C 0.052 174.938 174.900 -0.023 0.000 0.990 31 G CA 0.242 45.335 45.100 -0.012 0.000 0.627 31 G HN 0.643 nan 8.290 nan 0.000 0.522 32 S N -0.098 115.583 115.700 -0.032 0.000 2.600 32 S HA 0.624 5.093 4.470 -0.003 0.000 0.265 32 S C 0.123 174.682 174.600 -0.069 0.000 1.325 32 S CA 0.289 58.456 58.200 -0.054 0.000 1.002 32 S CB 0.933 64.096 63.200 -0.061 0.000 0.921 32 S HN 0.453 nan 8.310 nan 0.000 0.554 33 I N 2.025 122.530 120.570 -0.108 0.000 2.410 33 I HA 0.326 4.495 4.170 -0.003 0.000 0.286 33 I C -0.744 175.279 176.117 -0.158 0.000 1.009 33 I CA -0.399 60.827 61.300 -0.124 0.000 1.111 33 I CB 1.403 39.312 38.000 -0.150 0.000 1.262 33 I HN 0.333 nan 8.210 nan 0.000 0.443 34 L N 8.455 129.612 121.223 -0.110 0.000 2.281 34 L HA 0.593 4.931 4.340 -0.003 0.000 0.285 34 L C -0.599 176.228 176.870 -0.073 0.000 1.074 34 L CA 0.049 54.830 54.840 -0.098 0.000 0.817 34 L CB 0.913 42.932 42.059 -0.066 0.000 1.168 34 L HN 0.378 nan 8.230 nan 0.000 0.434 35 V N 5.106 124.965 119.914 -0.091 0.000 2.540 35 V HA 0.355 4.474 4.120 -0.003 0.000 0.302 35 V C -0.091 176.004 176.094 0.002 0.000 1.035 35 V CA -0.861 61.386 62.300 -0.088 0.000 0.873 35 V CB 1.651 33.299 31.823 -0.292 0.000 0.992 35 V HN 0.753 nan 8.190 nan 0.000 0.428 36 E N 4.830 125.033 120.200 0.005 0.000 2.180 36 E HA 0.204 4.553 4.350 -0.003 0.000 0.283 36 E C -0.559 175.968 176.600 -0.121 0.000 1.061 36 E CA -0.633 55.649 56.400 -0.196 0.000 0.861 36 E CB 0.678 30.315 29.700 -0.106 0.000 1.056 36 E HN 0.469 nan 8.360 nan 0.000 0.407 37 I N 6.522 126.995 120.570 -0.162 0.000 2.533 37 I HA -0.079 4.090 4.170 -0.003 0.000 0.284 37 I C 1.076 177.187 176.117 -0.011 0.000 1.109 37 I CA 0.543 61.837 61.300 -0.010 0.000 1.412 37 I CB 0.720 38.722 38.000 0.004 0.000 1.396 37 I HN 0.788 nan 8.210 nan 0.000 0.543 38 L N 4.426 125.673 121.223 0.039 0.000 2.500 38 L HA 0.158 4.497 4.340 -0.003 0.000 0.219 38 L C 0.477 177.376 176.870 0.049 0.000 1.057 38 L CA 0.509 55.369 54.840 0.034 0.000 0.854 38 L CB 0.074 42.146 42.059 0.021 0.000 1.078 38 L HN 0.491 nan 8.230 nan 0.000 0.480 39 S N 0.081 115.806 115.700 0.041 0.000 2.571 39 S HA 0.759 5.228 4.470 -0.003 0.000 0.284 39 S C -0.677 173.933 174.600 0.017 0.000 1.128 39 S CA -0.610 57.609 58.200 0.033 0.000 0.970 39 S CB 2.383 65.585 63.200 0.002 0.000 1.039 39 S HN 0.111 nan 8.310 nan 0.000 0.485 40 A N 2.070 124.901 122.820 0.019 0.000 2.332 40 A HA 0.789 5.108 4.320 -0.003 0.000 0.300 40 A C 0.299 177.877 177.584 -0.009 0.000 1.153 40 A CA -0.652 51.395 52.037 0.017 0.000 0.764 40 A CB 0.621 19.657 19.000 0.061 0.000 1.174 40 A HN 0.935 nan 8.150 nan 0.000 0.467 41 G N 0.766 109.552 108.800 -0.022 0.000 2.432 41 G HA2 0.477 4.436 3.960 -0.003 0.000 0.257 41 G HA3 0.477 4.436 3.960 -0.003 0.000 0.257 41 G C -0.335 174.563 174.900 -0.004 0.000 1.238 41 G CA -0.172 44.911 45.100 -0.028 0.000 0.838 41 G HN 0.810 nan 8.290 nan 0.000 0.547 42 V N 2.316 122.225 119.914 -0.007 0.000 2.364 42 V HA 0.231 4.350 4.120 -0.003 0.000 0.272 42 V C 0.476 176.586 176.094 0.027 0.000 1.036 42 V CA -0.926 61.396 62.300 0.038 0.000 0.880 42 V CB 0.702 32.503 31.823 -0.035 0.000 0.991 42 V HN 0.861 nan 8.190 nan 0.000 0.460 43 C N 4.131 123.453 119.300 0.037 0.000 2.364 43 C HA 0.627 5.085 4.460 -0.003 0.000 0.356 43 C C 1.978 177.025 174.990 0.095 0.000 1.201 43 C CA 0.256 59.310 59.018 0.060 0.000 2.227 43 C CB 0.967 28.761 27.740 0.090 0.000 2.387 43 C HN 1.061 nan 8.230 nan 0.000 0.546 44 G N 2.021 110.878 108.800 0.096 0.000 2.448 44 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.219 44 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.219 44 G C 1.609 176.579 174.900 0.117 0.000 1.127 44 G CA 1.266 46.414 45.100 0.079 0.000 0.766 44 G HN 1.036 nan 8.290 nan 0.000 0.552 45 S N 0.810 116.644 115.700 0.223 0.000 2.474 45 S HA -0.083 4.385 4.470 -0.003 0.000 0.235 45 S C 1.647 176.384 174.600 0.228 0.000 0.997 45 S CA 1.413 59.797 58.200 0.307 0.000 0.949 45 S CB -0.133 63.200 63.200 0.222 0.000 0.766 45 S HN 0.286 nan 8.310 nan 0.000 0.517 46 D N 1.791 122.307 120.400 0.192 0.000 2.144 46 D HA -0.032 4.606 4.640 -0.003 0.000 0.199 46 D C 2.059 178.441 176.300 0.136 0.000 0.984 46 D CA 0.871 54.975 54.000 0.173 0.000 0.834 46 D CB -0.496 40.416 40.800 0.187 0.000 0.955 46 D HN 0.353 nan 8.370 nan 0.000 0.465 47 V N 0.857 120.775 119.914 0.005 0.000 2.295 47 V HA -0.264 3.855 4.120 -0.003 0.000 0.246 47 V C 1.994 178.063 176.094 -0.041 0.000 1.049 47 V CA 1.801 64.052 62.300 -0.081 0.000 1.024 47 V CB -0.689 30.966 31.823 -0.281 0.000 0.648 47 V HN 0.284 nan 8.190 nan 0.000 0.447 48 H N -0.886 118.259 119.070 0.126 0.000 2.387 48 H HA -0.120 4.434 4.556 -0.003 0.000 0.299 48 H C 2.307 177.668 175.328 0.056 0.000 1.090 48 H CA 1.831 57.926 56.048 0.079 0.000 1.332 48 H CB -0.260 29.531 29.762 0.048 0.000 1.386 48 H HN 0.310 nan 8.280 nan 0.000 0.516 49 M N -0.469 119.247 119.600 0.193 0.000 2.117 49 M HA -0.129 4.349 4.480 -0.003 0.000 0.262 49 M C 1.903 178.340 176.300 0.228 0.000 1.065 49 M CA 1.372 56.765 55.300 0.156 0.000 1.114 49 M CB -0.250 32.457 32.600 0.178 0.000 1.361 49 M HN 0.251 nan 8.290 nan 0.000 0.408 50 F N 1.223 121.258 119.950 0.141 0.000 2.161 50 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 50 F C 2.278 178.206 175.800 0.214 0.000 1.089 50 F CA 1.637 59.756 58.000 0.198 0.000 1.282 50 F CB -0.083 38.991 39.000 0.123 0.000 1.010 50 F HN -0.037 nan 8.300 nan 0.000 0.485 51 R N 0.300 120.886 120.500 0.143 0.000 2.299 51 R HA 0.143 4.482 4.340 -0.003 0.000 0.197 51 R C 1.346 177.523 176.300 -0.205 0.000 0.971 51 R CA 0.796 56.903 56.100 0.012 0.000 1.030 51 R CB -0.660 29.706 30.300 0.110 0.000 0.932 51 R HN 0.487 nan 8.270 nan 0.000 0.477 52 G N 1.636 110.096 108.800 -0.566 0.000 2.149 52 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.235 52 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.235 52 G C 0.382 174.895 174.900 -0.646 0.000 1.018 52 G CA 0.334 44.610 45.100 -1.373 0.000 0.728 52 G HN 0.422 nan 8.290 nan 0.000 0.508 53 E N -0.652 119.354 120.200 -0.323 0.000 2.431 53 E HA 0.066 4.414 4.350 -0.003 0.000 0.200 53 E C 0.364 176.896 176.600 -0.114 0.000 0.995 53 E CA -0.087 56.224 56.400 -0.148 0.000 0.915 53 E CB 0.481 30.172 29.700 -0.015 0.000 0.930 53 E HN 0.389 nan 8.360 nan 0.000 0.496 54 D N 1.237 121.568 120.400 -0.116 0.000 2.359 54 D HA 0.054 4.693 4.640 -0.003 0.000 0.230 54 D C -1.651 174.619 176.300 -0.049 0.000 1.118 54 D CA -2.239 51.736 54.000 -0.041 0.000 0.844 54 D CB 1.465 42.276 40.800 0.018 0.000 1.059 54 D HN -0.099 nan 8.370 nan 0.000 0.493 55 P HA -0.021 nan 4.420 nan 0.000 0.230 55 P C 0.858 178.170 177.300 0.019 0.000 1.158 55 P CA 0.356 63.446 63.100 -0.016 0.000 0.769 55 P CB 0.401 32.089 31.700 -0.019 0.000 0.807 56 R N -0.387 120.131 120.500 0.030 0.000 2.276 56 R HA 0.101 4.439 4.340 -0.003 0.000 0.203 56 R C 0.412 176.752 176.300 0.066 0.000 1.017 56 R CA 0.200 56.325 56.100 0.042 0.000 1.010 56 R CB -0.113 30.212 30.300 0.041 0.000 0.900 56 R HN 0.071 nan 8.270 nan 0.000 0.469 57 V N 4.647 124.624 119.914 0.105 0.000 2.368 57 V HA 0.159 4.277 4.120 -0.003 0.000 0.266 57 V C -1.759 174.452 176.094 0.195 0.000 1.045 57 V CA -1.709 60.689 62.300 0.164 0.000 0.899 57 V CB 0.868 32.839 31.823 0.246 0.000 1.006 57 V HN 0.071 nan 8.190 nan 0.000 0.470 58 P HA 0.421 nan 4.420 nan 0.000 0.276 58 P C -0.998 176.314 177.300 0.021 0.000 1.244 58 P CA -0.392 62.748 63.100 0.066 0.000 0.801 58 P CB 1.434 33.157 31.700 0.040 0.000 1.006 59 L N 2.291 123.486 121.223 -0.046 0.000 2.362 59 L HA 0.503 4.842 4.340 -0.003 0.000 0.271 59 L C -1.806 175.030 176.870 -0.057 0.000 1.002 59 L CA -1.998 52.771 54.840 -0.118 0.000 0.818 59 L CB 1.958 43.844 42.059 -0.288 0.000 1.298 59 L HN 0.341 nan 8.230 nan 0.000 0.420 60 P HA 0.499 nan 4.420 nan 0.000 0.278 60 P C -1.169 176.133 177.300 0.004 0.000 1.266 60 P CA -0.461 62.620 63.100 -0.032 0.000 0.807 60 P CB 2.396 34.099 31.700 0.005 0.000 1.094 61 I N -0.426 120.151 120.570 0.012 0.000 2.775 61 I HA 0.349 4.517 4.170 -0.003 0.000 0.295 61 I C -1.133 175.004 176.117 0.034 0.000 1.287 61 I CA -1.308 60.009 61.300 0.028 0.000 1.029 61 I CB 1.985 40.005 38.000 0.032 0.000 1.282 61 I HN 0.164 nan 8.210 nan 0.000 0.426 62 I N 7.448 128.032 120.570 0.022 0.000 2.301 62 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 62 I C 0.088 176.162 176.117 -0.071 0.000 1.046 62 I CA -0.268 61.035 61.300 0.006 0.000 1.282 62 I CB 0.704 38.706 38.000 0.005 0.000 1.409 62 I HN 0.400 nan 8.210 nan 0.000 0.484 63 L N 5.427 126.512 121.223 -0.229 0.000 2.470 63 L HA 0.578 4.917 4.340 -0.003 0.000 0.243 63 L C 0.763 177.224 176.870 -0.682 0.000 1.227 63 L CA -0.279 54.287 54.840 -0.457 0.000 0.824 63 L CB 0.277 41.953 42.059 -0.640 0.000 1.175 63 L HN 0.831 nan 8.230 nan 0.000 0.503 64 G N 0.177 108.656 108.800 -0.536 0.000 3.373 64 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.685 64 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.685 64 G C -0.248 174.676 174.900 0.041 0.000 1.166 64 G CA -0.156 44.825 45.100 -0.200 0.000 1.063 64 G HN 0.996 nan 8.290 nan 0.000 0.481 65 H N 0.277 119.387 119.070 0.067 0.000 2.784 65 H HA 0.343 4.897 4.556 -0.003 0.000 0.273 65 H C -0.007 175.346 175.328 0.043 0.000 1.112 65 H CA 0.280 56.388 56.048 0.099 0.000 1.162 65 H CB 1.159 30.964 29.762 0.071 0.000 1.586 65 H HN 0.540 nan 8.280 nan 0.000 0.548 66 E N 1.120 121.214 120.200 -0.177 0.000 2.182 66 E HA 0.546 4.894 4.350 -0.003 0.000 0.258 66 E C -0.563 175.933 176.600 -0.173 0.000 0.879 66 E CA -0.742 55.547 56.400 -0.186 0.000 0.754 66 E CB 2.089 31.668 29.700 -0.203 0.000 1.162 66 E HN 0.523 nan 8.360 nan 0.000 0.419 67 G N 1.317 109.894 108.800 -0.372 0.000 2.696 67 G HA2 0.725 4.684 3.960 -0.003 0.000 0.295 67 G HA3 0.725 4.684 3.960 -0.003 0.000 0.295 67 G C -1.517 172.926 174.900 -0.761 0.000 1.398 67 G CA -0.569 44.282 45.100 -0.416 0.000 0.920 67 G HN 0.495 nan 8.290 nan 0.000 0.492 68 A N -0.297 122.340 122.820 -0.305 0.000 2.475 68 A HA 1.040 5.359 4.320 -0.003 0.000 0.301 68 A C 0.156 177.827 177.584 0.145 0.000 1.059 68 A CA 0.075 52.030 52.037 -0.136 0.000 0.710 68 A CB 1.960 20.912 19.000 -0.080 0.000 1.288 68 A HN 2.189 nan 8.150 nan 0.000 0.408 69 G N 0.115 109.089 108.800 0.290 0.000 2.570 69 G HA2 0.594 4.552 3.960 -0.003 0.000 0.310 69 G HA3 0.594 4.552 3.960 -0.003 0.000 0.310 69 G C -1.406 173.583 174.900 0.148 0.000 1.266 69 G CA -0.622 44.599 45.100 0.203 0.000 0.825 69 G HN 0.812 nan 8.290 nan 0.000 0.483 70 R N -0.110 120.441 120.500 0.084 0.000 2.534 70 R HA 0.593 4.931 4.340 -0.003 0.000 0.301 70 R C -0.827 175.495 176.300 0.037 0.000 0.961 70 R CA -0.507 55.627 56.100 0.056 0.000 0.871 70 R CB 2.024 32.347 30.300 0.038 0.000 1.170 70 R HN 0.348 nan 8.270 nan 0.000 0.446 71 V N 5.371 125.303 119.914 0.030 0.000 2.529 71 V HA -0.019 4.099 4.120 -0.003 0.000 0.292 71 V C 1.104 177.209 176.094 0.019 0.000 1.028 71 V CA 0.194 62.500 62.300 0.009 0.000 1.074 71 V CB 1.282 33.110 31.823 0.008 0.000 0.958 71 V HN 0.712 nan 8.190 nan 0.000 0.481 72 V N 3.886 123.811 119.914 0.019 0.000 2.521 72 V HA 0.158 4.277 4.120 -0.003 0.000 0.239 72 V C 0.620 176.720 176.094 0.009 0.000 1.053 72 V CA 1.153 63.472 62.300 0.031 0.000 1.073 72 V CB 0.023 31.882 31.823 0.060 0.000 0.746 72 V HN 1.058 nan 8.190 nan 0.000 0.476 73 E N -0.756 119.439 120.200 -0.008 0.000 2.412 73 E HA 0.581 4.929 4.350 -0.003 0.000 0.279 73 E C -2.023 174.561 176.600 -0.026 0.000 0.984 73 E CA -0.651 55.741 56.400 -0.013 0.000 0.788 73 E CB 2.567 32.260 29.700 -0.012 0.000 1.277 73 E HN -0.084 nan 8.360 nan 0.000 0.455 74 V N 2.282 122.184 119.914 -0.020 0.000 2.487 74 V HA 0.292 4.410 4.120 -0.003 0.000 0.298 74 V C -0.339 175.745 176.094 -0.016 0.000 1.028 74 V CA -1.059 61.227 62.300 -0.023 0.000 0.860 74 V CB 1.520 33.333 31.823 -0.016 0.000 0.991 74 V HN 0.762 nan 8.190 nan 0.000 0.427 75 N N 4.105 122.793 118.700 -0.019 0.000 2.605 75 N HA 0.416 5.154 4.740 -0.003 0.000 0.258 75 N C 0.518 176.024 175.510 -0.008 0.000 1.156 75 N CA 1.515 54.558 53.050 -0.011 0.000 1.008 75 N CB 0.516 38.996 38.487 -0.012 0.000 1.354 75 N HN 1.087 nan 8.380 nan 0.000 0.509 76 G N 2.742 111.539 108.800 -0.004 0.000 2.594 76 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 76 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 76 G C -1.454 173.445 174.900 -0.002 0.000 1.163 76 G CA -0.501 44.598 45.100 -0.002 0.000 1.074 76 G HN 0.520 nan 8.290 nan 0.000 0.589 77 E N 0.076 120.276 120.200 -0.000 0.000 2.288 77 E HA 0.768 5.117 4.350 -0.003 0.000 0.268 77 E C -0.535 176.067 176.600 0.002 0.000 0.885 77 E CA -0.784 55.617 56.400 0.002 0.000 0.767 77 E CB 2.131 31.834 29.700 0.005 0.000 1.220 77 E HN 0.644 nan 8.360 nan 0.000 0.427 78 K N 1.301 121.703 120.400 0.004 0.000 2.535 78 K HA 0.445 4.763 4.320 -0.003 0.000 0.250 78 K C -1.393 175.217 176.600 0.017 0.000 0.948 78 K CA -0.462 55.830 56.287 0.008 0.000 0.796 78 K CB 1.139 33.638 32.500 -0.002 0.000 1.216 78 K HN 0.413 nan 8.250 nan 0.000 0.432 79 R N 2.416 122.931 120.500 0.024 0.000 2.474 79 R HA 0.258 4.597 4.340 -0.003 0.000 0.295 79 R C -0.193 176.136 176.300 0.047 0.000 0.980 79 R CA -0.955 55.164 56.100 0.032 0.000 0.934 79 R CB 0.964 31.281 30.300 0.030 0.000 1.101 79 R HN 0.880 nan 8.270 nan 0.000 0.469 80 D N 2.237 122.671 120.400 0.057 0.000 2.414 80 D HA -0.035 4.604 4.640 -0.003 0.000 0.251 80 D C 1.035 177.383 176.300 0.080 0.000 1.252 80 D CA -0.311 53.739 54.000 0.083 0.000 0.999 80 D CB 0.693 41.548 40.800 0.092 0.000 1.093 80 D HN 0.385 nan 8.370 nan 0.000 0.515 81 L N -0.343 120.943 121.223 0.106 0.000 2.353 81 L HA -0.103 4.235 4.340 -0.003 0.000 0.220 81 L C 1.609 178.514 176.870 0.058 0.000 1.133 81 L CA 0.763 55.659 54.840 0.092 0.000 0.798 81 L CB -0.509 41.626 42.059 0.127 0.000 0.922 81 L HN 0.352 nan 8.230 nan 0.000 0.445 82 N N -0.166 118.563 118.700 0.049 0.000 2.336 82 N HA 0.067 4.805 4.740 -0.003 0.000 0.189 82 N C 1.361 176.888 175.510 0.028 0.000 1.113 82 N CA 0.956 54.024 53.050 0.031 0.000 0.858 82 N CB 0.990 39.491 38.487 0.022 0.000 0.970 82 N HN 0.354 nan 8.380 nan 0.000 0.471 83 G N 0.826 109.646 108.800 0.034 0.000 2.159 83 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.227 83 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.227 83 G C -0.283 174.633 174.900 0.027 0.000 0.986 83 G CA -0.346 44.771 45.100 0.028 0.000 0.651 83 G HN 0.378 nan 8.290 nan 0.000 0.523 84 E N 0.212 120.430 120.200 0.031 0.000 2.259 84 E HA 0.490 4.839 4.350 -0.003 0.000 0.281 84 E C 0.488 177.105 176.600 0.029 0.000 1.027 84 E CA -0.658 55.758 56.400 0.028 0.000 0.838 84 E CB 1.405 31.122 29.700 0.029 0.000 1.066 84 E HN 0.295 nan 8.360 nan 0.000 0.401 85 L N 4.242 125.478 121.223 0.023 0.000 2.477 85 L HA 0.053 4.392 4.340 -0.003 0.000 0.272 85 L C 0.132 177.015 176.870 0.022 0.000 1.157 85 L CA -0.041 54.811 54.840 0.020 0.000 0.889 85 L CB 0.079 42.148 42.059 0.016 0.000 1.158 85 L HN 0.368 nan 8.230 nan 0.000 0.473 86 L N 5.525 126.761 121.223 0.022 0.000 2.426 86 L HA 0.262 4.601 4.340 -0.003 0.000 0.271 86 L C 0.193 177.072 176.870 0.015 0.000 1.169 86 L CA -0.062 54.791 54.840 0.021 0.000 0.836 86 L CB 0.547 42.617 42.059 0.018 0.000 1.112 86 L HN 0.637 nan 8.230 nan 0.000 0.465 87 K N 2.292 122.701 120.400 0.016 0.000 2.482 87 K HA 0.647 4.965 4.320 -0.003 0.000 0.257 87 K C -2.904 173.704 176.600 0.014 0.000 0.969 87 K CA -2.269 54.026 56.287 0.013 0.000 0.842 87 K CB 1.528 34.036 32.500 0.014 0.000 1.359 87 K HN 0.080 nan 8.250 nan 0.000 0.441 88 P HA -0.016 nan 4.420 nan 0.000 0.262 88 P C 0.570 177.881 177.300 0.019 0.000 1.182 88 P CA 1.432 64.541 63.100 0.015 0.000 0.761 88 P CB 0.547 32.255 31.700 0.014 0.000 0.795 89 G N 2.130 110.944 108.800 0.023 0.000 2.258 89 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.233 89 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.233 89 G C -0.033 174.883 174.900 0.027 0.000 1.006 89 G CA -0.334 44.780 45.100 0.024 0.000 0.620 89 G HN 0.504 nan 8.290 nan 0.000 0.511 90 D N 1.082 121.499 120.400 0.029 0.000 2.443 90 D HA 0.407 5.045 4.640 -0.003 0.000 0.239 90 D C 1.053 177.383 176.300 0.050 0.000 1.136 90 D CA 0.290 54.312 54.000 0.037 0.000 0.879 90 D CB 0.710 41.533 40.800 0.040 0.000 1.195 90 D HN 0.387 nan 8.370 nan 0.000 0.443 91 L N 2.870 124.125 121.223 0.054 0.000 2.312 91 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 91 L C 0.470 177.402 176.870 0.103 0.000 1.070 91 L CA -0.641 54.242 54.840 0.071 0.000 0.805 91 L CB 0.547 42.635 42.059 0.048 0.000 1.174 91 L HN 0.303 nan 8.230 nan 0.000 0.434 92 I N 0.957 121.622 120.570 0.159 0.000 2.994 92 I HA 0.833 5.002 4.170 -0.003 0.000 0.306 92 I C -0.658 175.638 176.117 0.298 0.000 1.195 92 I CA -0.962 60.476 61.300 0.230 0.000 1.001 92 I CB 2.316 40.469 38.000 0.255 0.000 1.244 92 I HN 0.354 nan 8.210 nan 0.000 0.437 93 V N 0.616 120.710 119.914 0.300 0.000 3.126 93 V HA 0.875 4.993 4.120 -0.003 0.000 0.314 93 V C -1.364 175.006 176.094 0.459 0.000 1.138 93 V CA -0.537 61.890 62.300 0.211 0.000 1.034 93 V CB 1.521 33.403 31.823 0.099 0.000 1.075 93 V HN 1.190 nan 8.190 nan 0.000 0.442 94 W N 0.308 121.678 121.300 0.117 0.000 3.137 94 W HA 0.660 5.319 4.660 -0.003 0.000 0.324 94 W C -1.079 175.111 176.519 -0.548 0.000 1.253 94 W CA -0.890 56.354 57.345 -0.168 0.000 1.183 94 W CB 1.063 30.463 29.460 -0.100 0.000 1.424 94 W HN 0.685 nan 8.180 nan 0.000 0.566 95 N N 2.281 120.553 118.700 -0.714 0.000 2.475 95 N HA 0.062 4.801 4.740 -0.003 0.000 0.267 95 N C 1.376 176.909 175.510 0.039 0.000 1.169 95 N CA -0.033 52.666 53.050 -0.585 0.000 0.947 95 N CB 1.083 39.246 38.487 -0.541 0.000 1.061 95 N HN 0.734 nan 8.380 nan 0.000 0.466 96 R N 2.020 122.561 120.500 0.068 0.000 2.193 96 R HA 0.024 4.363 4.340 -0.003 0.000 0.229 96 R C 0.771 177.183 176.300 0.188 0.000 1.110 96 R CA 0.833 57.119 56.100 0.310 0.000 0.988 96 R CB -0.217 30.207 30.300 0.207 0.000 0.871 96 R HN 0.380 nan 8.270 nan 0.000 0.458 97 G N 1.103 109.936 108.800 0.055 0.000 2.379 97 G HA2 0.593 4.551 3.960 -0.003 0.000 0.327 97 G HA3 0.593 4.551 3.960 -0.003 0.000 0.327 97 G C -1.027 173.863 174.900 -0.018 0.000 1.145 97 G CA -0.870 44.221 45.100 -0.014 0.000 0.905 97 G HN 0.105 nan 8.290 nan 0.000 0.466 98 I N 1.819 122.351 120.570 -0.063 0.000 2.433 98 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 98 I C 0.573 176.676 176.117 -0.023 0.000 1.001 98 I CA -0.691 60.585 61.300 -0.040 0.000 1.119 98 I CB 2.437 40.391 38.000 -0.077 0.000 1.289 98 I HN 0.610 nan 8.210 nan 0.000 0.438 99 T N 0.640 115.197 114.554 0.004 0.000 2.948 99 T HA 0.192 4.540 4.350 -0.003 0.000 0.285 99 T C 1.159 175.871 174.700 0.019 0.000 1.019 99 T CA -0.747 61.364 62.100 0.018 0.000 1.013 99 T CB 1.615 70.504 68.868 0.035 0.000 1.117 99 T HN 0.815 nan 8.240 nan 0.000 0.533 100 C N -0.532 118.787 119.300 0.032 0.000 2.446 100 C HA 0.459 4.918 4.460 -0.003 0.000 0.279 100 C C 2.381 177.390 174.990 0.032 0.000 1.366 100 C CA 0.309 59.346 59.018 0.032 0.000 1.763 100 C CB -1.881 25.886 27.740 0.044 0.000 1.929 100 C HN 1.734 nan 8.230 nan 0.000 0.509 101 G N 1.107 109.930 108.800 0.038 0.000 2.168 101 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.257 101 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.257 101 G C 0.526 175.443 174.900 0.029 0.000 0.997 101 G CA 1.037 46.154 45.100 0.030 0.000 0.708 101 G HN 0.864 nan 8.290 nan 0.000 0.520 102 E N -1.357 118.868 120.200 0.042 0.000 2.603 102 E HA 0.229 4.577 4.350 -0.003 0.000 0.218 102 E C 1.600 178.233 176.600 0.055 0.000 0.878 102 E CA 0.483 56.906 56.400 0.039 0.000 1.348 102 E CB -0.045 29.677 29.700 0.036 0.000 1.318 102 E HN 0.903 nan 8.360 nan 0.000 0.673 103 C N -0.775 118.581 119.300 0.093 0.000 2.365 103 C HA 0.421 4.880 4.460 -0.003 0.000 0.374 103 C C 1.746 176.799 174.990 0.104 0.000 1.318 103 C CA -0.626 58.477 59.018 0.141 0.000 2.239 103 C CB -0.067 27.830 27.740 0.262 0.000 2.144 103 C HN 0.458 nan 8.230 nan 0.000 0.581 104 Y N 0.287 120.542 120.300 -0.074 0.000 2.114 104 Y HA -0.133 4.416 4.550 -0.003 0.000 0.282 104 Y C 2.269 178.026 175.900 -0.238 0.000 1.165 104 Y CA 2.470 60.403 58.100 -0.279 0.000 1.148 104 Y CB -0.240 37.836 38.460 -0.640 0.000 0.972 104 Y HN 0.765 nan 8.280 nan 0.000 0.504 105 W N -1.171 120.168 121.300 0.064 0.000 2.409 105 W HA -0.162 4.497 4.660 -0.003 0.000 0.299 105 W C 2.571 179.014 176.519 -0.128 0.000 1.203 105 W CA 1.313 58.629 57.345 -0.049 0.000 1.298 105 W CB -1.260 28.208 29.460 0.012 0.000 1.127 105 W HN 0.153 nan 8.180 nan 0.000 0.528 106 C N 0.134 119.524 119.300 0.150 0.000 2.440 106 C HA -0.094 4.365 4.460 -0.003 0.000 0.278 106 C C 2.451 177.430 174.990 -0.018 0.000 1.295 106 C CA 0.815 59.864 59.018 0.052 0.000 1.738 106 C CB -0.673 27.106 27.740 0.064 0.000 1.987 106 C HN 0.185 nan 8.230 nan 0.000 0.492 107 K N -0.514 119.849 120.400 -0.062 0.000 2.399 107 K HA 0.216 4.535 4.320 -0.003 0.000 0.196 107 K C 1.621 178.122 176.600 -0.164 0.000 1.103 107 K CA 0.562 56.797 56.287 -0.087 0.000 0.986 107 K CB 0.285 32.753 32.500 -0.053 0.000 0.952 107 K HN 0.356 nan 8.250 nan 0.000 0.541 108 V N 0.673 120.393 119.914 -0.323 0.000 2.721 108 V HA -0.061 4.057 4.120 -0.003 0.000 0.236 108 V C 2.025 177.847 176.094 -0.454 0.000 1.116 108 V CA 1.579 63.621 62.300 -0.430 0.000 1.148 108 V CB 0.242 31.678 31.823 -0.644 0.000 0.886 108 V HN 0.267 nan 8.190 nan 0.000 0.490 109 S N -0.598 114.711 115.700 -0.651 0.000 2.527 109 S HA -0.015 4.454 4.470 -0.003 0.000 0.222 109 S C 0.918 175.438 174.600 -0.134 0.000 0.985 109 S CA 0.381 58.369 58.200 -0.354 0.000 0.921 109 S CB -0.369 62.637 63.200 -0.322 0.000 0.772 109 S HN 0.560 nan 8.310 nan 0.000 0.529 110 K N 0.747 121.072 120.400 -0.125 0.000 3.096 110 K HA -0.147 4.171 4.320 -0.003 0.000 0.266 110 K C -1.109 175.476 176.600 -0.025 0.000 1.043 110 K CA 1.002 57.261 56.287 -0.047 0.000 0.758 110 K CB -1.928 30.559 32.500 -0.021 0.000 1.260 110 K HN 0.651 nan 8.250 nan 0.000 0.481 111 E N -0.330 119.823 120.200 -0.079 0.000 3.406 111 E HA 0.091 4.440 4.350 -0.003 0.000 0.210 111 E C -1.907 174.392 176.600 -0.501 0.000 1.167 111 E CA -1.828 54.336 56.400 -0.394 0.000 1.132 111 E CB 0.785 30.367 29.700 -0.197 0.000 1.309 111 E HN 0.045 nan 8.360 nan 0.000 0.424 112 P HA -0.204 nan 4.420 nan 0.000 0.222 112 P C 0.877 178.125 177.300 -0.086 0.000 1.147 112 P CA 1.050 64.087 63.100 -0.104 0.000 0.790 112 P CB -0.160 31.539 31.700 -0.001 0.000 0.780 113 Y N -1.022 119.364 120.300 0.144 0.000 2.403 113 Y HA -0.021 4.527 4.550 -0.003 0.000 0.291 113 Y C 1.786 177.830 175.900 0.239 0.000 1.143 113 Y CA 0.459 58.670 58.100 0.185 0.000 1.257 113 Y CB -1.937 36.659 38.460 0.225 0.000 0.984 113 Y HN -0.145 nan 8.280 nan 0.000 0.550 114 L N 0.137 121.272 121.223 -0.147 0.000 2.611 114 L HA 0.161 4.499 4.340 -0.003 0.000 0.229 114 L C 0.819 177.396 176.870 -0.487 0.000 1.137 114 L CA -0.508 54.160 54.840 -0.286 0.000 0.901 114 L CB -0.207 41.531 42.059 -0.535 0.000 1.098 114 L HN 0.341 nan 8.230 nan 0.000 0.456 115 C N 3.258 122.456 119.300 -0.170 0.000 2.590 115 C HA 0.090 4.549 4.460 -0.003 0.000 0.411 115 C C -0.113 174.796 174.990 -0.136 0.000 1.420 115 C CA -1.102 57.875 59.018 -0.067 0.000 1.643 115 C CB 0.303 28.064 27.740 0.035 0.000 2.528 115 C HN 0.243 nan 8.230 nan 0.000 0.606 116 P HA -0.012 nan 4.420 nan 0.000 0.237 116 P C 0.313 177.590 177.300 -0.037 0.000 1.178 116 P CA 1.220 64.239 63.100 -0.134 0.000 0.766 116 P CB -0.060 31.580 31.700 -0.101 0.000 0.876 117 N N -0.126 118.573 118.700 -0.001 0.000 2.275 117 N HA 0.064 4.803 4.740 -0.003 0.000 0.236 117 N C 0.393 175.903 175.510 -0.000 0.000 1.154 117 N CA -0.236 52.819 53.050 0.007 0.000 0.866 117 N CB 0.451 38.953 38.487 0.026 0.000 1.093 117 N HN 0.182 nan 8.380 nan 0.000 0.515 118 R N 1.620 122.122 120.500 0.003 0.000 2.401 118 R HA 0.098 4.437 4.340 -0.003 0.000 0.299 118 R C -0.433 175.853 176.300 -0.023 0.000 1.064 118 R CA 0.268 56.370 56.100 0.004 0.000 1.000 118 R CB 0.449 30.774 30.300 0.042 0.000 0.973 118 R HN -0.108 nan 8.270 nan 0.000 0.438 119 K N 3.688 124.049 120.400 -0.065 0.000 2.307 119 K HA 0.334 4.652 4.320 -0.003 0.000 0.263 119 K C -1.272 175.212 176.600 -0.194 0.000 0.973 119 K CA -0.733 55.481 56.287 -0.122 0.000 0.846 119 K CB 2.229 34.638 32.500 -0.152 0.000 1.100 119 K HN 0.271 nan 8.250 nan 0.000 0.438 120 V N 4.177 123.985 119.914 -0.177 0.000 2.483 120 V HA 0.204 4.323 4.120 -0.003 0.000 0.297 120 V C -0.780 175.232 176.094 -0.138 0.000 1.027 120 V CA -1.141 61.065 62.300 -0.156 0.000 0.855 120 V CB 0.649 32.425 31.823 -0.078 0.000 0.995 120 V HN 0.592 nan 8.190 nan 0.000 0.424 121 Y N 2.939 123.283 120.300 0.073 0.000 2.895 121 Y HA 0.306 4.854 4.550 -0.002 0.000 0.334 121 Y C 1.661 177.624 175.900 0.105 0.000 1.261 121 Y CA 1.733 59.890 58.100 0.094 0.000 1.560 121 Y CB -0.023 38.541 38.460 0.172 0.000 1.253 121 Y HN 1.015 nan 8.280 nan 0.000 0.582 122 G N 2.181 111.106 108.800 0.209 0.000 2.189 122 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.267 122 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.267 122 G C 0.637 175.593 174.900 0.093 0.000 0.975 122 G CA 0.753 45.926 45.100 0.123 0.000 0.644 122 G HN 0.661 nan 8.290 nan 0.000 0.537 123 I N -0.618 119.988 120.570 0.060 0.000 3.623 123 I HA 0.133 4.301 4.170 -0.003 0.000 0.253 123 I C 1.559 177.692 176.117 0.027 0.000 1.144 123 I CA 0.913 62.227 61.300 0.023 0.000 1.461 123 I CB -0.021 37.947 38.000 -0.053 0.000 1.575 123 I HN 0.222 nan 8.210 nan 0.000 0.445 124 N N 1.204 119.906 118.700 0.004 0.000 2.238 124 N HA 0.127 4.865 4.740 -0.003 0.000 0.235 124 N C -0.115 175.391 175.510 -0.007 0.000 1.209 124 N CA -0.258 52.796 53.050 0.006 0.000 0.879 124 N CB 0.253 38.740 38.487 0.000 0.000 1.136 124 N HN 0.146 nan 8.380 nan 0.000 0.517 125 R N 0.461 120.956 120.500 -0.007 0.000 2.310 125 R HA 0.496 4.835 4.340 -0.003 0.000 0.316 125 R C 0.199 176.509 176.300 0.016 0.000 1.004 125 R CA -0.681 55.412 56.100 -0.012 0.000 0.900 125 R CB 1.418 31.695 30.300 -0.038 0.000 1.152 125 R HN 0.178 nan 8.270 nan 0.000 0.513 126 G N 0.338 109.149 108.800 0.017 0.000 2.634 126 G HA2 0.104 4.062 3.960 -0.003 0.000 0.255 126 G HA3 0.104 4.062 3.960 -0.003 0.000 0.255 126 G C 0.831 175.751 174.900 0.035 0.000 1.205 126 G CA -0.560 44.557 45.100 0.028 0.000 0.884 126 G HN 0.845 nan 8.290 nan 0.000 0.549 127 C N -0.748 118.585 119.300 0.055 0.000 3.104 127 C HA 0.403 4.861 4.460 -0.003 0.000 0.284 127 C C 2.338 177.457 174.990 0.214 0.000 1.326 127 C CA 0.287 59.355 59.018 0.082 0.000 1.725 127 C CB -0.842 26.925 27.740 0.044 0.000 2.156 127 C HN 0.680 nan 8.230 nan 0.000 0.638 128 S N 1.327 117.132 115.700 0.175 0.000 2.425 128 S HA -0.028 4.441 4.470 -0.003 0.000 0.225 128 S C 0.597 175.385 174.600 0.313 0.000 1.024 128 S CA 0.485 58.825 58.200 0.233 0.000 0.951 128 S CB -0.478 62.796 63.200 0.124 0.000 0.796 128 S HN 0.818 nan 8.310 nan 0.000 0.498 129 E N 1.543 121.836 120.200 0.156 0.000 2.259 129 E HA 0.160 4.509 4.350 -0.003 0.000 0.281 129 E C -0.763 175.694 176.600 -0.239 0.000 1.027 129 E CA -1.031 55.396 56.400 0.045 0.000 0.838 129 E CB 0.315 30.023 29.700 0.013 0.000 1.066 129 E HN 0.486 nan 8.360 nan 0.000 0.401 130 Y N 4.844 124.814 120.300 -0.549 0.000 2.811 130 Y HA -0.015 4.534 4.550 -0.003 0.000 0.334 130 Y C -1.270 174.384 175.900 -0.410 0.000 1.247 130 Y CA -0.890 56.685 58.100 -0.874 0.000 1.526 130 Y CB 0.744 38.976 38.460 -0.380 0.000 1.284 130 Y HN 0.395 nan 8.280 nan 0.000 0.586 131 P HA 0.082 nan 4.420 nan 0.000 0.263 131 P C -0.335 176.477 177.300 -0.814 0.000 1.448 131 P CA 0.645 62.810 63.100 -1.558 0.000 0.983 131 P CB 0.265 31.276 31.700 -1.148 0.000 1.481 132 H N -1.205 117.657 119.070 -0.345 0.000 4.829 132 H HA -0.156 4.399 4.556 -0.003 0.000 0.080 132 H C 0.442 175.549 175.328 -0.368 0.000 0.582 132 H CA 1.126 56.985 56.048 -0.315 0.000 1.075 132 H CB -1.976 27.523 29.762 -0.438 0.000 0.466 132 H HN 0.233 nan 8.280 nan 0.000 0.746 133 L N 3.192 124.239 121.223 -0.294 0.000 2.395 133 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 133 L C 0.941 177.731 176.870 -0.134 0.000 1.223 133 L CA 0.181 54.863 54.840 -0.263 0.000 1.093 133 L CB 0.280 42.180 42.059 -0.266 0.000 1.349 133 L HN 0.034 nan 8.230 nan 0.000 0.427 134 R N 1.855 122.327 120.500 -0.047 0.000 2.629 134 R HA 0.416 4.755 4.340 -0.003 0.000 0.386 134 R C 0.236 176.647 176.300 0.186 0.000 1.071 134 R CA -0.256 55.909 56.100 0.108 0.000 1.104 134 R CB 1.416 31.776 30.300 0.100 0.000 1.370 134 R HN 0.575 nan 8.270 nan 0.000 0.574 135 G N -1.538 107.311 108.800 0.081 0.000 2.684 135 G HA2 0.280 4.238 3.960 -0.003 0.000 0.290 135 G HA3 0.280 4.238 3.960 -0.003 0.000 0.290 135 G C 0.083 175.037 174.900 0.089 0.000 1.425 135 G CA -0.456 44.705 45.100 0.101 0.000 0.822 135 G HN 0.109 nan 8.290 nan 0.000 0.482 136 C N -0.106 119.279 119.300 0.142 0.000 2.673 136 C HA 0.180 4.638 4.460 -0.003 0.000 0.264 136 C C 0.306 175.456 174.990 0.267 0.000 1.304 136 C CA -0.367 58.767 59.018 0.193 0.000 1.727 136 C CB -1.239 26.623 27.740 0.204 0.000 1.932 136 C HN 0.504 nan 8.230 nan 0.000 0.563 137 Y N 2.233 122.553 120.300 0.034 0.000 2.734 137 Y HA 0.411 4.960 4.550 -0.003 0.000 0.353 137 Y C 0.844 176.756 175.900 0.021 0.000 1.244 137 Y CA -0.008 58.110 58.100 0.029 0.000 1.950 137 Y CB -0.983 37.507 38.460 0.050 0.000 2.028 137 Y HN 0.225 nan 8.280 nan 0.000 0.421 138 S N -0.779 114.990 115.700 0.114 0.000 2.567 138 S HA 0.296 4.764 4.470 -0.003 0.000 0.270 138 S C 0.817 175.348 174.600 -0.115 0.000 1.152 138 S CA -0.060 58.138 58.200 -0.003 0.000 0.835 138 S CB 0.532 63.726 63.200 -0.010 0.000 1.115 138 S HN 0.314 nan 8.310 nan 0.000 0.459 139 S N 1.375 116.908 115.700 -0.278 0.000 2.402 139 S HA 0.135 4.603 4.470 -0.003 0.000 0.229 139 S C 0.424 174.722 174.600 -0.504 0.000 1.021 139 S CA 0.932 58.904 58.200 -0.381 0.000 0.974 139 S CB -0.524 62.422 63.200 -0.423 0.000 0.800 139 S HN 0.793 nan 8.310 nan 0.000 0.484 140 H N -0.909 118.095 119.070 -0.110 0.000 2.980 140 H HA 0.757 5.311 4.556 -0.003 0.000 0.367 140 H C -1.238 174.012 175.328 -0.130 0.000 1.206 140 H CA -0.742 55.248 56.048 -0.098 0.000 1.126 140 H CB 1.782 31.487 29.762 -0.094 0.000 1.838 140 H HN 0.228 nan 8.280 nan 0.000 0.552 141 I N 1.257 121.793 120.570 -0.056 0.000 2.769 141 I HA 0.456 4.625 4.170 -0.003 0.000 0.298 141 I C -1.246 174.722 176.117 -0.248 0.000 1.128 141 I CA -1.040 60.152 61.300 -0.181 0.000 1.031 141 I CB 1.669 39.513 38.000 -0.260 0.000 1.235 141 I HN 0.341 nan 8.210 nan 0.000 0.423 142 V N 7.536 127.301 119.914 -0.248 0.000 2.350 142 V HA 0.364 4.483 4.120 -0.003 0.000 0.276 142 V C -0.005 175.926 176.094 -0.272 0.000 1.028 142 V CA -0.476 61.682 62.300 -0.236 0.000 0.860 142 V CB 1.115 32.821 31.823 -0.195 0.000 0.990 142 V HN 0.456 nan 8.190 nan 0.000 0.453 143 L N 4.285 125.307 121.223 -0.336 0.000 2.289 143 L HA 0.495 4.834 4.340 -0.003 0.000 0.285 143 L C 0.242 177.054 176.870 -0.096 0.000 1.049 143 L CA -0.654 53.993 54.840 -0.321 0.000 0.804 143 L CB 1.207 42.936 42.059 -0.551 0.000 1.195 143 L HN 0.533 nan 8.230 nan 0.000 0.428 144 D N 4.581 125.010 120.400 0.049 0.000 2.378 144 D HA 0.044 4.683 4.640 -0.003 0.000 0.238 144 D C -1.367 174.932 176.300 -0.000 0.000 1.180 144 D CA -1.110 52.903 54.000 0.021 0.000 0.895 144 D CB 1.086 41.909 40.800 0.038 0.000 1.192 144 D HN 0.332 nan 8.370 nan 0.000 0.438 145 P HA -0.121 nan 4.420 nan 0.000 0.220 145 P C 0.556 177.861 177.300 0.008 0.000 1.148 145 P CA 1.166 64.263 63.100 -0.005 0.000 0.803 145 P CB 0.368 32.066 31.700 -0.004 0.000 0.782 146 E N -0.759 119.449 120.200 0.013 0.000 2.427 146 E HA -0.004 4.344 4.350 -0.003 0.000 0.196 146 E C 0.412 177.032 176.600 0.034 0.000 1.028 146 E CA 0.384 56.796 56.400 0.019 0.000 0.864 146 E CB -1.004 28.702 29.700 0.010 0.000 0.813 146 E HN 0.220 nan 8.360 nan 0.000 0.514 147 T N 2.413 116.996 114.554 0.048 0.000 2.908 147 T HA -0.010 4.338 4.350 -0.003 0.000 0.301 147 T C -0.137 174.601 174.700 0.064 0.000 1.019 147 T CA 0.012 62.158 62.100 0.077 0.000 1.152 147 T CB 0.324 69.233 68.868 0.068 0.000 0.966 147 T HN -0.003 nan 8.240 nan 0.000 0.540 148 D N 3.013 123.450 120.400 0.062 0.000 2.317 148 D HA 0.340 4.978 4.640 -0.003 0.000 0.252 148 D C -0.140 176.228 176.300 0.114 0.000 1.174 148 D CA -0.070 53.974 54.000 0.074 0.000 0.866 148 D CB 1.089 41.920 40.800 0.052 0.000 1.127 148 D HN 0.152 nan 8.370 nan 0.000 0.467 149 V N 2.712 122.742 119.914 0.193 0.000 2.769 149 V HA 0.460 4.578 4.120 -0.003 0.000 0.312 149 V C -0.419 175.866 176.094 0.319 0.000 1.061 149 V CA -0.908 61.555 62.300 0.271 0.000 0.931 149 V CB 2.356 34.283 31.823 0.173 0.000 1.010 149 V HN 0.282 nan 8.190 nan 0.000 0.433 150 L N 3.326 124.771 121.223 0.369 0.000 2.406 150 L HA 0.530 4.868 4.340 -0.003 0.000 0.272 150 L C -0.159 176.819 176.870 0.179 0.000 0.980 150 L CA -0.349 54.632 54.840 0.235 0.000 0.831 150 L CB 1.702 43.867 42.059 0.176 0.000 1.253 150 L HN 0.559 nan 8.230 nan 0.000 0.406 151 K N 2.900 123.371 120.400 0.119 0.000 2.401 151 K HA 0.504 4.823 4.320 -0.003 0.000 0.278 151 K C -0.369 176.273 176.600 0.071 0.000 1.018 151 K CA -0.063 56.279 56.287 0.092 0.000 0.981 151 K CB 0.896 33.435 32.500 0.064 0.000 0.933 151 K HN 0.527 nan 8.250 nan 0.000 0.477 152 V N -0.990 118.966 119.914 0.069 0.000 3.164 152 V HA 0.668 4.786 4.120 -0.003 0.000 0.313 152 V C -0.296 175.822 176.094 0.040 0.000 1.188 152 V CA -0.896 61.436 62.300 0.054 0.000 1.058 152 V CB 1.681 33.540 31.823 0.060 0.000 1.110 152 V HN 0.839 nan 8.190 nan 0.000 0.453 153 S N -1.137 114.582 115.700 0.031 0.000 2.759 153 S HA 0.504 4.972 4.470 -0.003 0.000 0.310 153 S C 0.419 175.018 174.600 -0.001 0.000 1.123 153 S CA -0.227 57.983 58.200 0.018 0.000 0.959 153 S CB 1.611 64.822 63.200 0.019 0.000 1.172 153 S HN 0.792 nan 8.310 nan 0.000 0.539 154 E N -0.040 120.155 120.200 -0.008 0.000 2.478 154 E HA -0.036 4.313 4.350 -0.003 0.000 0.198 154 E C 1.077 177.650 176.600 -0.043 0.000 1.046 154 E CA 0.345 56.729 56.400 -0.026 0.000 0.870 154 E CB -0.132 29.556 29.700 -0.019 0.000 0.818 154 E HN 0.439 nan 8.360 nan 0.000 0.527 155 K N 0.687 121.070 120.400 -0.029 0.000 2.426 155 K HA 0.043 4.362 4.320 -0.003 0.000 0.193 155 K C 0.037 176.594 176.600 -0.072 0.000 1.028 155 K CA 0.253 56.520 56.287 -0.032 0.000 1.047 155 K CB -0.050 32.455 32.500 0.008 0.000 0.821 155 K HN 0.227 nan 8.250 nan 0.000 0.513 156 D N 1.334 121.675 120.400 -0.099 0.000 2.264 156 D HA 0.081 4.720 4.640 -0.003 0.000 0.249 156 D C -0.813 175.188 176.300 -0.499 0.000 1.070 156 D CA -0.179 53.673 54.000 -0.247 0.000 0.912 156 D CB 1.173 41.968 40.800 -0.009 0.000 1.193 156 D HN 0.063 nan 8.370 nan 0.000 0.427 157 D N 2.541 122.276 120.400 -1.108 0.000 2.393 157 D HA 0.075 4.713 4.640 -0.003 0.000 0.232 157 D C 1.238 177.334 176.300 -0.340 0.000 1.192 157 D CA -0.284 53.294 54.000 -0.704 0.000 0.882 157 D CB 0.665 40.973 40.800 -0.820 0.000 1.038 157 D HN 0.305 nan 8.370 nan 0.000 0.499 158 L N 2.533 123.646 121.223 -0.183 0.000 2.141 158 L HA -0.115 4.224 4.340 -0.003 0.000 0.209 158 L C 1.585 178.425 176.870 -0.049 0.000 1.094 158 L CA 0.578 55.369 54.840 -0.083 0.000 0.763 158 L CB -0.091 41.935 42.059 -0.055 0.000 0.908 158 L HN 0.286 nan 8.230 nan 0.000 0.437 159 D N 0.111 120.479 120.400 -0.052 0.000 2.097 159 D HA -0.151 4.488 4.640 -0.003 0.000 0.195 159 D C 2.338 178.653 176.300 0.024 0.000 0.989 159 D CA 1.108 55.100 54.000 -0.013 0.000 0.827 159 D CB -0.145 40.645 40.800 -0.016 0.000 0.966 159 D HN 0.062 nan 8.370 nan 0.000 0.456 160 V N 0.889 120.826 119.914 0.039 0.000 2.358 160 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 160 V C 2.621 178.829 176.094 0.190 0.000 1.047 160 V CA 1.018 63.408 62.300 0.149 0.000 1.035 160 V CB -0.407 31.557 31.823 0.236 0.000 0.658 160 V HN 0.199 nan 8.190 nan 0.000 0.452 161 L N 0.045 121.356 121.223 0.147 0.000 2.017 161 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 161 L C 2.781 179.667 176.870 0.026 0.000 1.073 161 L CA 1.609 56.519 54.840 0.117 0.000 0.745 161 L CB -0.870 41.241 42.059 0.086 0.000 0.894 161 L HN 0.366 nan 8.230 nan 0.000 0.432 162 A N 0.147 122.954 122.820 -0.021 0.000 1.873 162 A HA -0.322 3.997 4.320 -0.003 0.000 0.218 162 A C 2.368 179.918 177.584 -0.057 0.000 1.193 162 A CA 2.355 54.340 52.037 -0.086 0.000 0.629 162 A CB -0.682 18.268 19.000 -0.083 0.000 0.826 162 A HN 0.509 nan 8.150 nan 0.000 0.447 163 M N -0.298 119.306 119.600 0.007 0.000 2.159 163 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 163 M C 2.122 178.381 176.300 -0.068 0.000 1.063 163 M CA 1.914 57.226 55.300 0.020 0.000 1.110 163 M CB -0.282 32.392 32.600 0.124 0.000 1.374 163 M HN 0.370 nan 8.290 nan 0.000 0.411 164 A N 0.742 123.538 122.820 -0.040 0.000 2.019 164 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 164 A C 2.032 179.462 177.584 -0.257 0.000 1.164 164 A CA 1.479 53.344 52.037 -0.287 0.000 0.644 164 A CB -0.609 18.422 19.000 0.051 0.000 0.805 164 A HN 0.627 nan 8.150 nan 0.000 0.449 165 M N -0.037 119.501 119.600 -0.104 0.000 2.213 165 M HA -0.157 4.322 4.480 -0.003 0.000 0.263 165 M C 2.305 178.583 176.300 -0.038 0.000 1.062 165 M CA 1.764 57.050 55.300 -0.024 0.000 1.105 165 M CB -1.581 30.980 32.600 -0.065 0.000 1.385 165 M HN 0.832 nan 8.290 nan 0.000 0.417 166 C N -2.141 117.112 119.300 -0.078 0.000 4.187 166 C HA 0.215 4.673 4.460 -0.003 0.000 0.266 166 C C 2.774 177.693 174.990 -0.118 0.000 1.649 166 C CA 0.327 59.325 59.018 -0.033 0.000 1.571 166 C CB -0.669 27.111 27.740 0.067 0.000 1.894 166 C HN 0.359 nan 8.230 nan 0.000 0.672 167 S N 1.505 117.102 115.700 -0.171 0.000 2.370 167 S HA 0.025 4.493 4.470 -0.003 0.000 0.226 167 S C 2.035 176.428 174.600 -0.346 0.000 1.033 167 S CA 1.873 59.959 58.200 -0.190 0.000 1.011 167 S CB -1.053 62.077 63.200 -0.118 0.000 0.852 167 S HN 0.877 nan 8.310 nan 0.000 0.457 168 G N 0.979 109.318 108.800 -0.769 0.000 2.402 168 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.216 168 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.216 168 G C 1.498 176.286 174.900 -0.188 0.000 1.162 168 G CA 0.822 45.424 45.100 -0.830 0.000 0.777 168 G HN 0.578 nan 8.290 nan 0.000 0.539 169 A N 0.056 122.815 122.820 -0.102 0.000 1.968 169 A HA 0.094 4.413 4.320 -0.003 0.000 0.217 169 A C 2.485 180.113 177.584 0.072 0.000 1.169 169 A CA 2.178 54.260 52.037 0.076 0.000 0.638 169 A CB -0.611 18.463 19.000 0.125 0.000 0.812 169 A HN 0.270 nan 8.150 nan 0.000 0.446 170 T N 0.255 114.805 114.554 -0.006 0.000 2.777 170 T HA 0.016 4.364 4.350 -0.003 0.000 0.266 170 T C 2.270 176.981 174.700 0.019 0.000 1.040 170 T CA 1.428 63.514 62.100 -0.023 0.000 1.141 170 T CB -0.394 68.428 68.868 -0.075 0.000 0.868 170 T HN 0.566 nan 8.240 nan 0.000 0.444 171 A N 0.598 123.459 122.820 0.067 0.000 1.908 171 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 171 A C 2.079 179.819 177.584 0.260 0.000 1.181 171 A CA 1.664 53.817 52.037 0.193 0.000 0.627 171 A CB -1.099 18.041 19.000 0.233 0.000 0.818 171 A HN 0.578 nan 8.150 nan 0.000 0.445 172 Y N -0.190 120.185 120.300 0.125 0.000 2.097 172 Y HA -0.322 4.227 4.550 -0.003 0.000 0.282 172 Y C 2.332 178.309 175.900 0.129 0.000 1.152 172 Y CA 2.363 60.537 58.100 0.123 0.000 1.136 172 Y CB -0.844 37.659 38.460 0.071 0.000 0.975 172 Y HN 0.636 nan 8.280 nan 0.000 0.498 173 H N -0.716 118.160 119.070 -0.322 0.000 2.321 173 H HA -0.256 4.298 4.556 -0.003 0.000 0.295 173 H C 2.183 177.334 175.328 -0.295 0.000 1.102 173 H CA 1.100 56.753 56.048 -0.658 0.000 1.266 173 H CB -0.100 29.189 29.762 -0.789 0.000 1.363 173 H HN 0.483 nan 8.280 nan 0.000 0.492 174 A N 0.271 123.061 122.820 -0.050 0.000 1.902 174 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 174 A C 2.124 179.763 177.584 0.092 0.000 1.181 174 A CA 1.463 53.501 52.037 0.001 0.000 0.623 174 A CB -0.949 18.064 19.000 0.023 0.000 0.818 174 A HN 0.479 nan 8.150 nan 0.000 0.443 175 F N -0.352 119.553 119.950 -0.074 0.000 2.259 175 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 175 F C 2.033 177.740 175.800 -0.155 0.000 1.088 175 F CA 1.467 59.324 58.000 -0.239 0.000 1.358 175 F CB -0.295 38.404 39.000 -0.502 0.000 1.040 175 F HN 0.271 nan 8.300 nan 0.000 0.505 176 D N -0.027 120.274 120.400 -0.165 0.000 2.264 176 D HA -0.138 4.500 4.640 -0.003 0.000 0.208 176 D C 1.924 178.292 176.300 0.113 0.000 0.966 176 D CA 0.905 54.866 54.000 -0.065 0.000 0.864 176 D CB 0.003 40.761 40.800 -0.071 0.000 0.933 176 D HN 0.066 nan 8.370 nan 0.000 0.499 177 E N -0.615 119.679 120.200 0.156 0.000 2.347 177 E HA -0.132 4.216 4.350 -0.003 0.000 0.196 177 E C 0.019 176.624 176.600 0.008 0.000 1.008 177 E CA 0.090 56.619 56.400 0.214 0.000 0.852 177 E CB -0.315 29.605 29.700 0.365 0.000 0.783 177 E HN 0.443 nan 8.360 nan 0.000 0.505 178 Y N 3.516 123.600 120.300 -0.360 0.000 2.569 178 Y HA 0.017 4.566 4.550 -0.003 0.000 0.332 178 Y C -1.439 174.207 175.900 -0.423 0.000 1.120 178 Y CA -2.027 55.609 58.100 -0.774 0.000 1.416 178 Y CB 0.885 38.923 38.460 -0.703 0.000 1.210 178 Y HN -0.088 nan 8.280 nan 0.000 0.528 179 P HA 0.052 nan 4.420 nan 0.000 0.253 179 P C -0.856 176.148 177.300 -0.493 0.000 1.260 179 P CA 0.657 63.502 63.100 -0.425 0.000 0.800 179 P CB 0.482 32.038 31.700 -0.240 0.000 1.162 180 E N -0.664 119.046 120.200 -0.817 0.000 2.393 180 E HA 0.365 4.714 4.350 -0.003 0.000 0.265 180 E C -0.302 176.099 176.600 -0.333 0.000 0.941 180 E CA -0.961 55.133 56.400 -0.509 0.000 0.801 180 E CB 1.415 30.802 29.700 -0.522 0.000 1.313 180 E HN -0.128 nan 8.360 nan 0.000 0.435 181 S N -0.181 115.427 115.700 -0.153 0.000 2.584 181 S HA 0.095 4.563 4.470 -0.003 0.000 0.270 181 S C 0.256 174.807 174.600 -0.082 0.000 1.346 181 S CA -0.227 57.946 58.200 -0.045 0.000 1.018 181 S CB 0.166 63.376 63.200 0.016 0.000 0.899 181 S HN 0.482 nan 8.310 nan 0.000 0.542 182 F N 1.396 121.403 119.950 0.096 0.000 2.811 182 F HA 0.331 4.856 4.527 -0.003 0.000 0.301 182 F C 1.726 177.541 175.800 0.026 0.000 1.151 182 F CA 0.374 58.395 58.000 0.036 0.000 1.412 182 F CB -0.673 38.294 39.000 -0.054 0.000 1.113 182 F HN 0.754 nan 8.300 nan 0.000 0.579 183 A N 0.233 123.135 122.820 0.138 0.000 2.546 183 A HA 0.378 4.696 4.320 -0.003 0.000 0.243 183 A C 1.622 179.251 177.584 0.074 0.000 1.063 183 A CA 0.652 52.742 52.037 0.089 0.000 0.757 183 A CB -0.764 18.270 19.000 0.057 0.000 0.991 183 A HN 0.880 nan 8.150 nan 0.000 0.503 184 G N 1.690 110.531 108.800 0.069 0.000 2.168 184 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.263 184 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.263 184 G C 0.278 175.225 174.900 0.078 0.000 0.977 184 G CA 0.827 45.965 45.100 0.063 0.000 0.659 184 G HN 0.764 nan 8.290 nan 0.000 0.533 185 K N 0.361 120.822 120.400 0.102 0.000 2.098 185 K HA 0.610 4.928 4.320 -0.003 0.000 0.258 185 K C -0.152 176.517 176.600 0.114 0.000 0.973 185 K CA -0.308 56.046 56.287 0.112 0.000 0.898 185 K CB 1.323 33.891 32.500 0.113 0.000 1.057 185 K HN 0.064 nan 8.250 nan 0.000 0.447 186 T N 1.238 115.852 114.554 0.100 0.000 2.758 186 T HA 0.314 4.662 4.350 -0.003 0.000 0.285 186 T C -0.394 174.369 174.700 0.106 0.000 0.981 186 T CA -0.555 61.595 62.100 0.082 0.000 0.965 186 T CB 0.966 69.864 68.868 0.051 0.000 0.927 186 T HN 0.119 nan 8.240 nan 0.000 0.448 187 V N 4.738 124.725 119.914 0.121 0.000 2.398 187 V HA 0.465 4.583 4.120 -0.003 0.000 0.286 187 V C -0.109 176.041 176.094 0.094 0.000 1.026 187 V CA -0.675 61.732 62.300 0.179 0.000 0.868 187 V CB 1.772 33.730 31.823 0.225 0.000 0.982 187 V HN 0.654 nan 8.190 nan 0.000 0.443 188 V N 6.692 126.629 119.914 0.038 0.000 2.417 188 V HA 0.524 4.643 4.120 -0.003 0.000 0.291 188 V C -0.195 175.888 176.094 -0.019 0.000 1.024 188 V CA -0.436 61.849 62.300 -0.024 0.000 0.861 188 V CB 1.786 33.545 31.823 -0.105 0.000 0.985 188 V HN 0.668 nan 8.190 nan 0.000 0.436 189 I N 4.412 124.994 120.570 0.020 0.000 2.378 189 I HA 0.411 4.580 4.170 -0.003 0.000 0.291 189 I C -0.126 175.999 176.117 0.014 0.000 0.992 189 I CA -0.410 60.914 61.300 0.040 0.000 1.154 189 I CB 1.755 39.816 38.000 0.101 0.000 1.315 189 I HN 0.582 nan 8.210 nan 0.000 0.448 190 Q N 5.121 124.928 119.800 0.011 0.000 2.368 190 Q HA 0.638 4.976 4.340 -0.003 0.000 0.256 190 Q C -0.039 175.983 176.000 0.037 0.000 0.980 190 Q CA -0.628 55.184 55.803 0.015 0.000 0.887 190 Q CB 1.886 30.635 28.738 0.019 0.000 1.221 190 Q HN 0.918 nan 8.270 nan 0.000 0.458 191 G N 1.015 109.836 108.800 0.035 0.000 2.770 191 G HA2 0.138 4.097 3.960 -0.003 0.000 0.686 191 G HA3 0.138 4.097 3.960 -0.003 0.000 0.686 191 G C -0.607 174.323 174.900 0.051 0.000 1.180 191 G CA -0.403 44.724 45.100 0.045 0.000 0.767 191 G HN 0.657 nan 8.290 nan 0.000 0.646 192 A N 0.874 123.723 122.820 0.049 0.000 2.663 192 A HA 0.806 5.125 4.320 -0.003 0.000 0.273 192 A C 1.120 178.738 177.584 0.056 0.000 0.932 192 A CA 1.138 53.205 52.037 0.049 0.000 1.055 192 A CB -0.053 18.967 19.000 0.033 0.000 1.206 192 A HN 2.235 nan 8.150 nan 0.000 0.485 193 G N -0.028 108.813 108.800 0.069 0.000 2.563 193 G HA2 0.453 4.411 3.960 -0.003 0.000 0.283 193 G HA3 0.453 4.411 3.960 -0.003 0.000 0.283 193 G C -1.310 173.656 174.900 0.109 0.000 1.309 193 G CA -1.180 43.968 45.100 0.081 0.000 1.022 193 G HN 0.054 nan 8.290 nan 0.000 0.501 194 P HA -0.123 nan 4.420 nan 0.000 0.216 194 P C 2.122 179.581 177.300 0.265 0.000 1.153 194 P CA 0.485 63.714 63.100 0.214 0.000 0.858 194 P CB 0.103 31.916 31.700 0.189 0.000 0.789 195 L N -0.195 121.126 121.223 0.162 0.000 1.970 195 L HA -0.091 4.248 4.340 -0.003 0.000 0.212 195 L C 2.334 179.317 176.870 0.187 0.000 1.071 195 L CA 2.608 57.536 54.840 0.146 0.000 0.751 195 L CB -1.663 40.449 42.059 0.088 0.000 0.889 195 L HN -0.028 nan 8.230 nan 0.000 0.432 196 G N -0.737 108.150 108.800 0.146 0.000 2.422 196 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.218 196 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.218 196 G C 1.595 176.574 174.900 0.132 0.000 1.146 196 G CA 1.086 46.268 45.100 0.137 0.000 0.769 196 G HN 0.447 nan 8.290 nan 0.000 0.547 197 L N -1.001 120.295 121.223 0.121 0.000 2.056 197 L HA 0.075 4.413 4.340 -0.003 0.000 0.207 197 L C 2.624 179.505 176.870 0.018 0.000 1.078 197 L CA 0.601 55.474 54.840 0.055 0.000 0.749 197 L CB -0.419 41.658 42.059 0.030 0.000 0.901 197 L HN 0.101 nan 8.230 nan 0.000 0.433 198 F N 0.566 120.521 119.950 0.008 0.000 2.161 198 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 198 F C 2.502 178.270 175.800 -0.054 0.000 1.089 198 F CA 1.537 59.527 58.000 -0.017 0.000 1.282 198 F CB -0.975 38.032 39.000 0.012 0.000 1.010 198 F HN 0.045 nan 8.300 nan 0.000 0.485 199 G N -0.203 108.716 108.800 0.199 0.000 2.469 199 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.219 199 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.219 199 G C 1.824 176.686 174.900 -0.062 0.000 1.150 199 G CA 1.346 46.544 45.100 0.165 0.000 0.763 199 G HN 0.267 nan 8.290 nan 0.000 0.561 200 V N 0.425 120.325 119.914 -0.023 0.000 2.255 200 V HA -0.197 3.921 4.120 -0.003 0.000 0.247 200 V C 3.044 179.033 176.094 -0.176 0.000 1.051 200 V CA 1.731 63.983 62.300 -0.080 0.000 1.018 200 V CB -0.585 31.204 31.823 -0.056 0.000 0.641 200 V HN 0.266 nan 8.190 nan 0.000 0.445 201 V N -0.329 119.468 119.914 -0.195 0.000 2.427 201 V HA -0.232 3.887 4.120 -0.003 0.000 0.248 201 V C 2.137 178.067 176.094 -0.273 0.000 1.051 201 V CA 2.059 64.225 62.300 -0.224 0.000 1.048 201 V CB -0.494 31.174 31.823 -0.259 0.000 0.666 201 V HN 0.443 nan 8.190 nan 0.000 0.456 202 I N 0.392 120.750 120.570 -0.354 0.000 2.202 202 I HA -0.188 3.981 4.170 -0.003 0.000 0.242 202 I C 2.684 178.341 176.117 -0.765 0.000 1.091 202 I CA 1.380 62.373 61.300 -0.511 0.000 1.368 202 I CB -0.605 37.030 38.000 -0.609 0.000 1.058 202 I HN 0.258 nan 8.210 nan 0.000 0.410 203 A N 0.778 123.034 122.820 -0.940 0.000 1.883 203 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 203 A C 2.425 179.760 177.584 -0.415 0.000 1.186 203 A CA 1.521 53.099 52.037 -0.765 0.000 0.624 203 A CB -0.530 18.257 19.000 -0.355 0.000 0.822 203 A HN 0.241 nan 8.150 nan 0.000 0.444 204 R N -0.068 120.260 120.500 -0.286 0.000 2.073 204 R HA -0.079 4.260 4.340 -0.003 0.000 0.234 204 R C 2.450 178.649 176.300 -0.168 0.000 1.134 204 R CA 1.668 57.661 56.100 -0.179 0.000 0.952 204 R CB -0.902 29.311 30.300 -0.146 0.000 0.850 204 R HN 0.563 nan 8.270 nan 0.000 0.433 205 S N 1.201 116.780 115.700 -0.202 0.000 2.423 205 S HA -0.010 4.459 4.470 -0.003 0.000 0.231 205 S C 1.889 176.418 174.600 -0.119 0.000 1.014 205 S CA 0.754 58.862 58.200 -0.152 0.000 0.965 205 S CB -0.039 63.066 63.200 -0.158 0.000 0.785 205 S HN 0.250 nan 8.310 nan 0.000 0.495 206 L N 0.429 121.552 121.223 -0.166 0.000 2.591 206 L HA 0.227 4.566 4.340 -0.003 0.000 0.228 206 L C 1.525 178.407 176.870 0.019 0.000 1.133 206 L CA 0.396 55.196 54.840 -0.068 0.000 0.880 206 L CB -0.332 41.640 42.059 -0.144 0.000 1.033 206 L HN 0.498 nan 8.230 nan 0.000 0.450 207 G N 0.218 109.001 108.800 -0.028 0.000 2.131 207 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.201 207 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.201 207 G C 0.356 175.292 174.900 0.060 0.000 1.000 207 G CA -0.161 44.952 45.100 0.022 0.000 0.680 207 G HN 0.437 nan 8.290 nan 0.000 0.514 208 A N -0.185 122.655 122.820 0.033 0.000 2.520 208 A HA 0.561 4.879 4.320 -0.003 0.000 0.235 208 A C 1.224 178.836 177.584 0.047 0.000 1.065 208 A CA 1.349 53.434 52.037 0.080 0.000 0.764 208 A CB 0.344 19.355 19.000 0.018 0.000 1.002 208 A HN 0.682 nan 8.150 nan 0.000 0.502 209 E N 1.408 121.648 120.200 0.067 0.000 2.051 209 E HA -0.081 4.267 4.350 -0.003 0.000 0.189 209 E C -0.087 176.531 176.600 0.030 0.000 0.979 209 E CA 0.981 57.408 56.400 0.045 0.000 0.803 209 E CB 0.028 29.761 29.700 0.055 0.000 0.761 209 E HN 0.848 nan 8.360 nan 0.000 0.451 210 N N -0.488 118.235 118.700 0.038 0.000 2.258 210 N HA 0.343 5.081 4.740 -0.003 0.000 0.299 210 N C -1.817 173.709 175.510 0.026 0.000 1.047 210 N CA -0.607 52.457 53.050 0.024 0.000 0.814 210 N CB 2.834 41.335 38.487 0.022 0.000 1.413 210 N HN -0.174 nan 8.380 nan 0.000 0.478 211 V N 2.882 122.803 119.914 0.011 0.000 2.443 211 V HA 0.490 4.609 4.120 -0.003 0.000 0.293 211 V C -0.590 175.509 176.094 0.009 0.000 1.021 211 V CA -0.540 61.769 62.300 0.015 0.000 0.848 211 V CB 0.936 32.755 31.823 -0.007 0.000 0.998 211 V HN 0.572 nan 8.190 nan 0.000 0.424 212 I N 5.003 125.582 120.570 0.015 0.000 2.433 212 I HA 0.580 4.749 4.170 -0.003 0.000 0.292 212 I C -0.517 175.603 176.117 0.005 0.000 1.001 212 I CA -0.729 60.572 61.300 0.001 0.000 1.119 212 I CB 2.257 40.250 38.000 -0.011 0.000 1.289 212 I HN 0.275 nan 8.210 nan 0.000 0.438 213 V N 6.960 126.876 119.914 0.002 0.000 2.495 213 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 213 V C -0.155 175.937 176.094 -0.002 0.000 1.031 213 V CA -0.533 61.771 62.300 0.007 0.000 0.871 213 V CB 1.871 33.702 31.823 0.012 0.000 0.988 213 V HN 0.454 nan 8.190 nan 0.000 0.432 214 I N 4.164 124.732 120.570 -0.004 0.000 2.389 214 I HA 0.847 5.015 4.170 -0.003 0.000 0.288 214 I C 0.179 176.298 176.117 0.004 0.000 0.999 214 I CA -0.196 61.099 61.300 -0.007 0.000 1.129 214 I CB 1.630 39.617 38.000 -0.021 0.000 1.288 214 I HN 0.780 nan 8.210 nan 0.000 0.444 215 A N 3.825 126.649 122.820 0.006 0.000 2.557 215 A HA 0.759 5.077 4.320 -0.003 0.000 0.292 215 A C 0.394 177.985 177.584 0.011 0.000 1.139 215 A CA -0.109 51.935 52.037 0.013 0.000 0.665 215 A CB 0.866 19.877 19.000 0.019 0.000 1.285 215 A HN 0.716 nan 8.150 nan 0.000 0.433 216 G N -0.607 108.202 108.800 0.015 0.000 2.921 216 G HA2 0.376 4.334 3.960 -0.003 0.000 0.213 216 G HA3 0.376 4.334 3.960 -0.003 0.000 0.213 216 G C 0.529 175.437 174.900 0.014 0.000 1.143 216 G CA 1.118 46.226 45.100 0.014 0.000 0.764 216 G HN 1.140 nan 8.290 nan 0.000 0.542 217 S N 0.809 116.518 115.700 0.016 0.000 2.438 217 S HA 0.506 4.974 4.470 -0.003 0.000 0.316 217 S C -1.324 173.283 174.600 0.012 0.000 1.084 217 S CA -1.465 56.745 58.200 0.016 0.000 1.107 217 S CB 1.973 65.186 63.200 0.021 0.000 0.981 217 S HN -0.094 nan 8.310 nan 0.000 0.466 218 P HA -0.099 nan 4.420 nan 0.000 0.215 218 P C 0.904 178.207 177.300 0.005 0.000 1.153 218 P CA 1.378 64.482 63.100 0.006 0.000 0.853 218 P CB -0.049 31.654 31.700 0.005 0.000 0.788 219 N N -0.627 118.078 118.700 0.008 0.000 2.104 219 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 219 N C 1.817 177.331 175.510 0.008 0.000 1.024 219 N CA 0.851 53.906 53.050 0.007 0.000 0.853 219 N CB -0.234 38.260 38.487 0.012 0.000 1.008 219 N HN 0.147 nan 8.380 nan 0.000 0.424 220 R N 0.509 121.016 120.500 0.012 0.000 2.153 220 R HA 0.070 4.409 4.340 -0.003 0.000 0.218 220 R C 2.042 178.347 176.300 0.008 0.000 1.072 220 R CA 0.483 56.591 56.100 0.014 0.000 0.990 220 R CB -0.086 30.228 30.300 0.023 0.000 0.889 220 R HN 0.249 nan 8.270 nan 0.000 0.452 221 L N 0.655 121.882 121.223 0.006 0.000 2.109 221 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 221 L C 2.554 179.421 176.870 -0.004 0.000 1.086 221 L CA 1.174 56.015 54.840 0.002 0.000 0.760 221 L CB -0.312 41.748 42.059 0.002 0.000 0.910 221 L HN 0.112 nan 8.230 nan 0.000 0.437 222 K N 0.403 120.800 120.400 -0.005 0.000 2.057 222 K HA -0.240 4.079 4.320 -0.003 0.000 0.207 222 K C 2.149 178.741 176.600 -0.014 0.000 1.049 222 K CA 1.380 57.661 56.287 -0.009 0.000 0.931 222 K CB -0.091 32.404 32.500 -0.008 0.000 0.714 222 K HN 0.055 nan 8.250 nan 0.000 0.440 223 L N 0.952 122.168 121.223 -0.012 0.000 2.046 223 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 223 L C 2.170 179.025 176.870 -0.026 0.000 1.077 223 L CA 2.090 56.919 54.840 -0.019 0.000 0.747 223 L CB -0.812 41.239 42.059 -0.013 0.000 0.896 223 L HN 0.233 nan 8.230 nan 0.000 0.432 224 A N -0.758 122.051 122.820 -0.018 0.000 1.908 224 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 224 A C 2.152 179.719 177.584 -0.028 0.000 1.181 224 A CA 1.914 53.938 52.037 -0.022 0.000 0.627 224 A CB -0.659 18.336 19.000 -0.008 0.000 0.818 224 A HN 0.619 nan 8.150 nan 0.000 0.445 225 E N -0.302 119.884 120.200 -0.023 0.000 2.077 225 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 225 E C 1.958 178.539 176.600 -0.032 0.000 0.989 225 E CA 1.372 57.757 56.400 -0.025 0.000 0.800 225 E CB -0.220 29.468 29.700 -0.020 0.000 0.746 225 E HN 0.728 nan 8.360 nan 0.000 0.452 226 E N 0.430 120.610 120.200 -0.033 0.000 2.204 226 E HA -0.165 4.184 4.350 -0.003 0.000 0.195 226 E C 2.006 178.576 176.600 -0.051 0.000 0.990 226 E CA 1.032 57.409 56.400 -0.038 0.000 0.821 226 E CB -0.149 29.530 29.700 -0.035 0.000 0.750 226 E HN 0.492 nan 8.360 nan 0.000 0.477 227 I N -4.888 115.646 120.570 -0.060 0.000 4.018 227 I HA 0.408 4.576 4.170 -0.003 0.000 0.337 227 I C 1.084 177.149 176.117 -0.086 0.000 1.327 227 I CA 0.403 61.653 61.300 -0.083 0.000 1.100 227 I CB 0.910 38.843 38.000 -0.111 0.000 1.025 227 I HN 0.062 nan 8.210 nan 0.000 0.396 228 G N 1.318 110.079 108.800 -0.066 0.000 2.370 228 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.174 228 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.174 228 G C 0.407 175.277 174.900 -0.050 0.000 1.002 228 G CA -0.217 44.846 45.100 -0.062 0.000 0.730 228 G HN 0.681 nan 8.290 nan 0.000 0.497 229 A N 0.649 123.445 122.820 -0.041 0.000 2.511 229 A HA 0.487 4.806 4.320 -0.003 0.000 0.242 229 A C 1.164 178.735 177.584 -0.023 0.000 1.069 229 A CA 0.954 52.975 52.037 -0.027 0.000 0.763 229 A CB 0.269 19.258 19.000 -0.018 0.000 1.001 229 A HN 0.208 nan 8.150 nan 0.000 0.498 230 D N 0.144 120.533 120.400 -0.018 0.000 2.249 230 D HA 0.089 4.727 4.640 -0.003 0.000 0.205 230 D C -0.001 176.290 176.300 -0.015 0.000 0.962 230 D CA 1.122 55.112 54.000 -0.016 0.000 0.860 230 D CB 0.176 40.968 40.800 -0.012 0.000 0.955 230 D HN 0.362 nan 8.370 nan 0.000 0.505 231 L N 0.218 121.433 121.223 -0.014 0.000 2.505 231 L HA 0.294 4.633 4.340 -0.003 0.000 0.259 231 L C -1.038 175.825 176.870 -0.012 0.000 0.952 231 L CA -0.395 54.437 54.840 -0.014 0.000 0.840 231 L CB 2.254 44.304 42.059 -0.016 0.000 1.358 231 L HN -0.129 nan 8.230 nan 0.000 0.409 232 T N 2.164 116.711 114.554 -0.012 0.000 2.887 232 T HA 0.819 5.167 4.350 -0.003 0.000 0.288 232 T C -0.780 173.913 174.700 -0.011 0.000 1.021 232 T CA -0.677 61.418 62.100 -0.009 0.000 1.000 232 T CB 1.411 70.275 68.868 -0.007 0.000 1.034 232 T HN 0.547 nan 8.240 nan 0.000 0.467 233 L N 2.796 124.013 121.223 -0.010 0.000 2.406 233 L HA 0.469 4.808 4.340 -0.003 0.000 0.272 233 L C -0.133 176.733 176.870 -0.007 0.000 0.980 233 L CA -1.029 53.804 54.840 -0.011 0.000 0.831 233 L CB 1.863 43.912 42.059 -0.017 0.000 1.253 233 L HN 0.677 nan 8.230 nan 0.000 0.406 234 N N 3.136 121.833 118.700 -0.005 0.000 2.402 234 N HA 0.068 4.807 4.740 -0.003 0.000 0.252 234 N C 1.120 176.629 175.510 -0.001 0.000 1.118 234 N CA -0.189 52.861 53.050 -0.001 0.000 0.945 234 N CB 1.016 39.503 38.487 0.000 0.000 1.147 234 N HN 0.662 nan 8.380 nan 0.000 0.495 235 R N 3.340 123.840 120.500 0.000 0.000 2.235 235 R HA 0.037 4.376 4.340 -0.003 0.000 0.213 235 R C 0.933 177.235 176.300 0.004 0.000 1.059 235 R CA 0.880 56.980 56.100 -0.000 0.000 0.997 235 R CB 0.028 30.328 30.300 0.000 0.000 0.884 235 R HN 0.401 nan 8.270 nan 0.000 0.462 236 R N 0.427 120.930 120.500 0.006 0.000 2.276 236 R HA 0.054 4.392 4.340 -0.003 0.000 0.203 236 R C 0.578 176.881 176.300 0.005 0.000 1.017 236 R CA 0.631 56.735 56.100 0.007 0.000 1.010 236 R CB 0.279 30.584 30.300 0.009 0.000 0.900 236 R HN 0.307 nan 8.270 nan 0.000 0.469 237 E N 0.136 120.337 120.200 0.003 0.000 2.630 237 E HA 0.061 4.410 4.350 -0.003 0.000 0.218 237 E C -0.005 176.595 176.600 -0.000 0.000 0.977 237 E CA 0.283 56.684 56.400 0.002 0.000 1.038 237 E CB 1.424 31.125 29.700 0.001 0.000 1.051 237 E HN 0.210 nan 8.360 nan 0.000 0.487 238 T N -1.345 113.208 114.554 -0.001 0.000 2.896 238 T HA 0.519 4.867 4.350 -0.003 0.000 0.297 238 T C 0.216 174.915 174.700 -0.002 0.000 1.108 238 T CA -0.843 61.255 62.100 -0.003 0.000 1.004 238 T CB 2.027 70.890 68.868 -0.007 0.000 1.159 238 T HN -0.053 nan 8.240 nan 0.000 0.499 239 S N 0.507 116.205 115.700 -0.002 0.000 2.632 239 S HA 0.373 4.841 4.470 -0.003 0.000 0.271 239 S C 1.443 176.040 174.600 -0.005 0.000 1.260 239 S CA -0.631 57.568 58.200 -0.001 0.000 1.010 239 S CB 0.825 64.025 63.200 0.001 0.000 0.965 239 S HN 0.607 nan 8.310 nan 0.000 0.534 240 V N 1.923 121.835 119.914 -0.004 0.000 2.324 240 V HA -0.202 3.917 4.120 -0.003 0.000 0.250 240 V C 2.550 178.637 176.094 -0.013 0.000 1.060 240 V CA 2.462 64.756 62.300 -0.010 0.000 1.042 240 V CB -1.365 30.456 31.823 -0.004 0.000 0.650 240 V HN 0.903 nan 8.190 nan 0.000 0.450 241 E N 0.017 120.214 120.200 -0.005 0.000 2.077 241 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 241 E C 2.218 178.812 176.600 -0.010 0.000 0.989 241 E CA 1.391 57.788 56.400 -0.005 0.000 0.800 241 E CB -0.264 29.436 29.700 0.001 0.000 0.746 241 E HN 0.663 nan 8.360 nan 0.000 0.452 242 E N 0.455 120.649 120.200 -0.010 0.000 2.085 242 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 242 E C 2.141 178.730 176.600 -0.019 0.000 0.994 242 E CA 0.947 57.339 56.400 -0.013 0.000 0.801 242 E CB -0.080 29.614 29.700 -0.010 0.000 0.743 242 E HN 0.173 nan 8.360 nan 0.000 0.453 243 R N 0.294 120.781 120.500 -0.022 0.000 2.090 243 R HA -0.051 4.287 4.340 -0.003 0.000 0.228 243 R C 2.446 178.724 176.300 -0.038 0.000 1.110 243 R CA 0.816 56.898 56.100 -0.030 0.000 0.973 243 R CB -0.191 30.090 30.300 -0.032 0.000 0.869 243 R HN 0.053 nan 8.270 nan 0.000 0.440 244 R N 1.119 121.597 120.500 -0.037 0.000 2.075 244 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 244 R C 2.426 178.706 176.300 -0.035 0.000 1.126 244 R CA 1.699 57.774 56.100 -0.042 0.000 0.963 244 R CB -0.052 30.226 30.300 -0.036 0.000 0.858 244 R HN -0.092 nan 8.270 nan 0.000 0.435 245 K N 0.119 120.503 120.400 -0.026 0.000 2.063 245 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 245 K C 1.957 178.538 176.600 -0.032 0.000 1.048 245 K CA 1.379 57.651 56.287 -0.025 0.000 0.928 245 K CB -0.719 31.770 32.500 -0.019 0.000 0.713 245 K HN 0.484 nan 8.250 nan 0.000 0.442 246 A N 0.308 123.108 122.820 -0.033 0.000 1.883 246 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 246 A C 2.294 179.851 177.584 -0.044 0.000 1.186 246 A CA 2.024 54.039 52.037 -0.036 0.000 0.624 246 A CB -0.571 18.410 19.000 -0.032 0.000 0.822 246 A HN 0.509 nan 8.150 nan 0.000 0.444 247 I N -0.723 119.820 120.570 -0.045 0.000 2.286 247 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 247 I C 2.520 178.608 176.117 -0.049 0.000 1.104 247 I CA 1.035 62.306 61.300 -0.049 0.000 1.397 247 I CB -0.274 37.691 38.000 -0.058 0.000 1.072 247 I HN 0.206 nan 8.210 nan 0.000 0.417 248 M N -0.256 119.317 119.600 -0.044 0.000 2.149 248 M HA -0.214 4.265 4.480 -0.003 0.000 0.261 248 M C 1.842 178.106 176.300 -0.061 0.000 1.064 248 M CA 1.637 56.914 55.300 -0.039 0.000 1.102 248 M CB -1.290 31.294 32.600 -0.026 0.000 1.369 248 M HN 0.199 nan 8.290 nan 0.000 0.408 249 D N 0.307 120.664 120.400 -0.071 0.000 2.117 249 D HA -0.068 4.570 4.640 -0.003 0.000 0.197 249 D C 2.119 178.311 176.300 -0.180 0.000 0.987 249 D CA 1.132 55.069 54.000 -0.106 0.000 0.829 249 D CB -0.217 40.536 40.800 -0.078 0.000 0.961 249 D HN 0.366 nan 8.370 nan 0.000 0.460 250 I N 0.600 121.090 120.570 -0.133 0.000 2.614 250 I HA -0.161 4.008 4.170 -0.003 0.000 0.258 250 I C 1.416 177.441 176.117 -0.153 0.000 1.189 250 I CA 1.191 62.409 61.300 -0.138 0.000 1.462 250 I CB -0.089 37.871 38.000 -0.067 0.000 1.092 250 I HN 0.043 nan 8.210 nan 0.000 0.442 251 T N -4.303 110.186 114.554 -0.109 0.000 3.228 251 T HA 0.196 4.544 4.350 -0.003 0.000 0.278 251 T C 0.270 175.018 174.700 0.080 0.000 1.014 251 T CA -0.458 61.649 62.100 0.012 0.000 0.904 251 T CB -0.442 68.439 68.868 0.022 0.000 1.110 251 T HN 0.335 nan 8.240 nan 0.000 0.541 252 H N 1.140 120.212 119.070 0.003 0.000 2.741 252 H HA -0.109 4.445 4.556 -0.003 0.000 0.305 252 H C 1.525 176.855 175.328 0.004 0.000 1.169 252 H CA 1.227 57.277 56.048 0.004 0.000 1.144 252 H CB -1.737 28.029 29.762 0.007 0.000 1.397 252 H HN 0.920 nan 8.280 nan 0.000 0.409 253 G N -1.194 107.630 108.800 0.040 0.000 2.176 253 G HA2 -0.397 3.562 3.960 -0.003 0.000 0.253 253 G HA3 -0.397 3.562 3.960 -0.003 0.000 0.253 253 G C 1.316 176.236 174.900 0.033 0.000 0.979 253 G CA 0.544 45.663 45.100 0.031 0.000 0.641 253 G HN 0.581 nan 8.290 nan 0.000 0.530 254 R N 0.233 120.759 120.500 0.044 0.000 2.090 254 R HA 0.440 4.779 4.340 -0.003 0.000 0.219 254 R C 1.497 177.803 176.300 0.011 0.000 1.100 254 R CA 1.096 57.217 56.100 0.035 0.000 0.991 254 R CB 0.006 30.336 30.300 0.051 0.000 0.893 254 R HN 1.540 nan 8.270 nan 0.000 0.443 255 G N 0.033 108.832 108.800 -0.002 0.000 2.497 255 G HA2 0.064 4.023 3.960 -0.003 0.000 0.686 255 G HA3 0.064 4.023 3.960 -0.003 0.000 0.686 255 G C -0.928 173.957 174.900 -0.025 0.000 1.288 255 G CA -0.651 44.431 45.100 -0.030 0.000 0.899 255 G HN 0.394 nan 8.290 nan 0.000 0.608 256 A N -0.044 122.741 122.820 -0.059 0.000 2.498 256 A HA 0.486 4.805 4.320 -0.003 0.000 0.239 256 A C 1.273 178.846 177.584 -0.019 0.000 1.068 256 A CA 1.122 53.130 52.037 -0.049 0.000 0.766 256 A CB 0.155 19.087 19.000 -0.114 0.000 1.003 256 A HN 0.670 nan 8.150 nan 0.000 0.497 257 D N 0.002 120.427 120.400 0.041 0.000 2.194 257 D HA 0.059 4.698 4.640 -0.003 0.000 0.204 257 D C -0.299 176.085 176.300 0.140 0.000 0.964 257 D CA 1.613 55.673 54.000 0.100 0.000 0.846 257 D CB 0.130 40.997 40.800 0.113 0.000 0.962 257 D HN 0.466 nan 8.370 nan 0.000 0.490 258 F N 0.735 120.622 119.950 -0.104 0.000 2.588 258 F HA 0.396 4.921 4.527 -0.002 0.000 0.318 258 F C -1.656 174.040 175.800 -0.173 0.000 1.155 258 F CA -0.863 57.047 58.000 -0.148 0.000 0.967 258 F CB 1.267 40.076 39.000 -0.318 0.000 1.236 258 F HN -0.343 nan 8.300 nan 0.000 0.455 259 I N 6.486 126.585 120.570 -0.786 0.000 2.569 259 I HA 0.445 4.613 4.170 -0.003 0.000 0.296 259 I C -1.495 174.160 176.117 -0.771 0.000 1.028 259 I CA -1.248 59.635 61.300 -0.695 0.000 1.082 259 I CB 2.099 39.545 38.000 -0.925 0.000 1.264 259 I HN 0.488 nan 8.210 nan 0.000 0.429 260 L N 5.718 126.722 121.223 -0.365 0.000 2.319 260 L HA 0.397 4.735 4.340 -0.003 0.000 0.281 260 L C -0.081 176.791 176.870 0.004 0.000 1.005 260 L CA -0.100 54.636 54.840 -0.174 0.000 0.828 260 L CB 1.287 43.329 42.059 -0.029 0.000 1.227 260 L HN 0.499 nan 8.230 nan 0.000 0.415 261 E N 4.608 124.863 120.200 0.091 0.000 2.180 261 E HA 0.413 4.762 4.350 -0.003 0.000 0.283 261 E C -0.643 175.983 176.600 0.044 0.000 1.061 261 E CA 0.172 56.630 56.400 0.097 0.000 0.861 261 E CB 1.346 31.079 29.700 0.055 0.000 1.056 261 E HN 0.743 nan 8.360 nan 0.000 0.407 262 A N 3.487 126.338 122.820 0.052 0.000 2.585 262 A HA 0.106 4.424 4.320 -0.003 0.000 0.281 262 A C 0.961 178.577 177.584 0.053 0.000 0.945 262 A CA 0.164 52.234 52.037 0.055 0.000 1.031 262 A CB -0.054 18.993 19.000 0.078 0.000 1.221 262 A HN 0.602 nan 8.150 nan 0.000 0.496 263 T N -4.895 109.686 114.554 0.046 0.000 3.039 263 T HA 0.386 4.735 4.350 -0.003 0.000 0.250 263 T C 1.649 176.374 174.700 0.042 0.000 1.052 263 T CA 1.206 63.332 62.100 0.044 0.000 1.125 263 T CB 0.064 68.956 68.868 0.040 0.000 0.908 263 T HN 1.729 nan 8.240 nan 0.000 0.473 264 G N 1.269 110.090 108.800 0.035 0.000 2.179 264 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.260 264 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.260 264 G C -0.259 174.654 174.900 0.022 0.000 0.977 264 G CA 0.196 45.313 45.100 0.028 0.000 0.641 264 G HN 0.777 nan 8.290 nan 0.000 0.533 265 D N -0.055 120.361 120.400 0.027 0.000 2.408 265 D HA 0.658 5.297 4.640 -0.003 0.000 0.243 265 D C 1.437 177.755 176.300 0.030 0.000 1.075 265 D CA 0.076 54.092 54.000 0.027 0.000 0.832 265 D CB 1.342 42.160 40.800 0.031 0.000 1.162 265 D HN -0.072 nan 8.370 nan 0.000 0.515 266 S N 2.899 118.616 115.700 0.028 0.000 2.419 266 S HA -0.152 4.316 4.470 -0.003 0.000 0.235 266 S C 1.699 176.333 174.600 0.058 0.000 1.019 266 S CA 0.911 59.133 58.200 0.036 0.000 0.982 266 S CB 0.008 63.229 63.200 0.035 0.000 0.789 266 S HN 0.538 nan 8.310 nan 0.000 0.490 267 R N 1.189 121.723 120.500 0.056 0.000 2.237 267 R HA 0.065 4.404 4.340 -0.003 0.000 0.219 267 R C 2.418 178.752 176.300 0.055 0.000 1.080 267 R CA 0.805 56.944 56.100 0.064 0.000 0.995 267 R CB -0.423 29.910 30.300 0.054 0.000 0.875 267 R HN 0.403 nan 8.270 nan 0.000 0.462 268 A N 1.085 123.936 122.820 0.051 0.000 1.986 268 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 268 A C 1.896 179.525 177.584 0.076 0.000 1.171 268 A CA 1.262 53.331 52.037 0.054 0.000 0.640 268 A CB -0.297 18.741 19.000 0.063 0.000 0.811 268 A HN 0.135 nan 8.150 nan 0.000 0.451 269 L N -0.324 120.951 121.223 0.087 0.000 2.191 269 L HA -0.129 4.210 4.340 -0.003 0.000 0.212 269 L C 2.375 179.191 176.870 -0.089 0.000 1.103 269 L CA 1.148 56.055 54.840 0.112 0.000 0.769 269 L CB -0.585 41.573 42.059 0.165 0.000 0.908 269 L HN 0.399 nan 8.230 nan 0.000 0.438 270 L N -0.977 120.205 121.223 -0.070 0.000 2.046 270 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 270 L C 2.493 179.206 176.870 -0.261 0.000 1.077 270 L CA 1.678 56.420 54.840 -0.164 0.000 0.747 270 L CB -0.558 41.549 42.059 0.079 0.000 0.896 270 L HN 0.400 nan 8.230 nan 0.000 0.432 271 E N 0.485 120.601 120.200 -0.139 0.000 2.060 271 E HA -0.113 4.236 4.350 -0.003 0.000 0.189 271 E C 2.242 178.712 176.600 -0.217 0.000 0.974 271 E CA 0.915 57.228 56.400 -0.145 0.000 0.808 271 E CB -0.157 29.498 29.700 -0.075 0.000 0.768 271 E HN 0.324 nan 8.360 nan 0.000 0.453 272 G N 0.434 109.126 108.800 -0.179 0.000 2.469 272 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.219 272 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.219 272 G C 1.749 176.386 174.900 -0.438 0.000 1.150 272 G CA 1.043 45.947 45.100 -0.326 0.000 0.763 272 G HN 0.289 nan 8.290 nan 0.000 0.561 273 S N 0.561 116.028 115.700 -0.388 0.000 2.383 273 S HA -0.073 4.395 4.470 -0.003 0.000 0.229 273 S C 2.133 176.397 174.600 -0.560 0.000 1.030 273 S CA 1.181 59.044 58.200 -0.562 0.000 1.002 273 S CB -0.132 62.240 63.200 -1.379 0.000 0.829 273 S HN 0.426 nan 8.310 nan 0.000 0.467 274 E N 0.841 120.740 120.200 -0.503 0.000 2.358 274 E HA 0.093 4.441 4.350 -0.003 0.000 0.195 274 E C 1.632 178.127 176.600 -0.174 0.000 1.010 274 E CA 0.358 56.611 56.400 -0.246 0.000 0.856 274 E CB -0.110 29.506 29.700 -0.140 0.000 0.795 274 E HN 0.499 nan 8.360 nan 0.000 0.504 275 L N 0.283 121.370 121.223 -0.226 0.000 2.477 275 L HA 0.087 4.425 4.340 -0.003 0.000 0.220 275 L C 0.871 177.625 176.870 -0.194 0.000 1.106 275 L CA -0.266 54.460 54.840 -0.190 0.000 0.851 275 L CB 0.085 42.015 42.059 -0.215 0.000 0.994 275 L HN 0.051 nan 8.230 nan 0.000 0.462 276 L N 1.737 122.816 121.223 -0.241 0.000 2.367 276 L HA 0.164 4.502 4.340 -0.003 0.000 0.275 276 L C 0.858 177.669 176.870 -0.099 0.000 1.129 276 L CA 0.031 54.741 54.840 -0.217 0.000 0.839 276 L CB 0.640 42.525 42.059 -0.291 0.000 1.133 276 L HN 0.193 nan 8.230 nan 0.000 0.453 277 R N 4.157 124.623 120.500 -0.056 0.000 2.679 277 R HA 0.298 4.637 4.340 -0.003 0.000 0.269 277 R C -0.358 175.948 176.300 0.010 0.000 1.076 277 R CA -0.501 55.593 56.100 -0.010 0.000 1.160 277 R CB 0.244 30.553 30.300 0.015 0.000 1.054 277 R HN 0.518 nan 8.270 nan 0.000 0.507 278 R N 0.658 121.171 120.500 0.023 0.000 2.502 278 R HA 0.034 4.373 4.340 -0.003 0.000 0.292 278 R C 0.749 177.077 176.300 0.046 0.000 0.998 278 R CA 1.426 57.546 56.100 0.034 0.000 1.056 278 R CB 0.248 30.565 30.300 0.027 0.000 0.939 278 R HN 1.037 nan 8.270 nan 0.000 0.411 279 G N 1.985 110.821 108.800 0.060 0.000 2.176 279 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.253 279 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.253 279 G C 0.553 175.521 174.900 0.114 0.000 0.979 279 G CA -0.173 44.974 45.100 0.079 0.000 0.641 279 G HN 0.899 nan 8.290 nan 0.000 0.530 280 G N -0.637 108.218 108.800 0.092 0.000 2.636 280 G HA2 0.499 4.457 3.960 -0.003 0.000 0.246 280 G HA3 0.499 4.457 3.960 -0.003 0.000 0.246 280 G C -0.564 174.428 174.900 0.154 0.000 1.216 280 G CA -0.093 45.073 45.100 0.110 0.000 0.854 280 G HN 0.766 nan 8.290 nan 0.000 0.572 281 F N 0.747 120.713 119.950 0.026 0.000 2.477 281 F HA 0.515 5.040 4.527 -0.002 0.000 0.335 281 F C -1.407 174.242 175.800 -0.252 0.000 1.130 281 F CA -1.263 56.753 58.000 0.025 0.000 0.948 281 F CB 1.835 41.055 39.000 0.366 0.000 1.154 281 F HN 0.365 nan 8.300 nan 0.000 0.439 282 Y N 4.785 124.745 120.300 -0.566 0.000 2.376 282 Y HA 0.454 5.003 4.550 -0.003 0.000 0.326 282 Y C -0.671 174.909 175.900 -0.533 0.000 0.970 282 Y CA -1.424 56.279 58.100 -0.661 0.000 1.248 282 Y CB 1.220 39.105 38.460 -0.959 0.000 1.117 282 Y HN 0.436 nan 8.280 nan 0.000 0.476 283 S N 4.846 120.429 115.700 -0.196 0.000 2.452 283 S HA 0.479 4.947 4.470 -0.003 0.000 0.284 283 S C -0.603 173.915 174.600 -0.136 0.000 1.171 283 S CA -0.543 57.589 58.200 -0.112 0.000 1.064 283 S CB 0.693 63.876 63.200 -0.028 0.000 0.967 283 S HN 0.376 nan 8.310 nan 0.000 0.484 284 V N 3.517 123.332 119.914 -0.165 0.000 2.311 284 V HA 0.572 4.690 4.120 -0.003 0.000 0.275 284 V C 0.623 176.668 176.094 -0.082 0.000 1.022 284 V CA -0.361 61.841 62.300 -0.164 0.000 0.830 284 V CB 0.757 32.444 31.823 -0.227 0.000 1.012 284 V HN 1.018 nan 8.190 nan 0.000 0.452 285 A N 3.338 126.127 122.820 -0.052 0.000 2.498 285 A HA 0.501 4.819 4.320 -0.003 0.000 0.238 285 A C 1.759 179.339 177.584 -0.007 0.000 1.225 285 A CA 0.712 52.728 52.037 -0.036 0.000 0.978 285 A CB 0.411 19.381 19.000 -0.051 0.000 1.142 285 A HN 0.794 nan 8.150 nan 0.000 0.552 286 G N -0.221 108.583 108.800 0.005 0.000 2.510 286 G HA2 0.293 4.252 3.960 -0.003 0.000 0.212 286 G HA3 0.293 4.252 3.960 -0.003 0.000 0.212 286 G C 0.500 175.414 174.900 0.024 0.000 1.151 286 G CA 0.565 45.678 45.100 0.021 0.000 0.817 286 G HN 0.208 nan 8.290 nan 0.000 0.534 287 V N 1.867 121.793 119.914 0.020 0.000 2.509 287 V HA 0.341 4.459 4.120 -0.003 0.000 0.297 287 V C 1.139 177.261 176.094 0.046 0.000 1.014 287 V CA 0.880 63.193 62.300 0.022 0.000 1.127 287 V CB 0.903 32.734 31.823 0.012 0.000 0.925 287 V HN 0.387 nan 8.190 nan 0.000 0.480 288 A N 4.886 127.723 122.820 0.029 0.000 2.508 288 A HA 0.613 4.931 4.320 -0.003 0.000 0.250 288 A C 0.284 177.879 177.584 0.019 0.000 1.208 288 A CA 0.539 52.605 52.037 0.049 0.000 0.960 288 A CB 0.581 19.590 19.000 0.016 0.000 1.099 288 A HN 1.162 nan 8.150 nan 0.000 0.542 289 V N -4.087 115.816 119.914 -0.018 0.000 3.147 289 V HA 0.671 4.789 4.120 -0.003 0.000 0.306 289 V C -3.374 172.701 176.094 -0.032 0.000 1.209 289 V CA -2.580 59.696 62.300 -0.040 0.000 1.023 289 V CB 1.013 32.780 31.823 -0.093 0.000 1.059 289 V HN 0.019 nan 8.190 nan 0.000 0.435 290 P HA 0.369 nan 4.420 nan 0.000 0.265 290 P C -0.791 176.492 177.300 -0.028 0.000 1.193 290 P CA 0.353 63.432 63.100 -0.035 0.000 0.765 290 P CB 0.270 31.946 31.700 -0.039 0.000 0.823 291 Q N 0.797 120.585 119.800 -0.020 0.000 2.544 291 Q HA 0.267 4.606 4.340 -0.003 0.000 0.291 291 Q C -0.891 175.106 176.000 -0.005 0.000 1.068 291 Q CA -1.027 54.769 55.803 -0.011 0.000 0.785 291 Q CB 1.694 30.430 28.738 -0.004 0.000 1.481 291 Q HN 0.396 nan 8.270 nan 0.000 0.430 292 D N 2.826 123.227 120.400 0.002 0.000 2.478 292 D HA 0.038 4.676 4.640 -0.003 0.000 0.234 292 D C -2.041 174.266 176.300 0.012 0.000 1.154 292 D CA -0.385 53.619 54.000 0.006 0.000 0.874 292 D CB 0.024 40.831 40.800 0.013 0.000 1.198 292 D HN 0.206 nan 8.370 nan 0.000 0.455 293 P HA 0.030 nan 4.420 nan 0.000 0.269 293 P C -0.341 176.986 177.300 0.046 0.000 1.209 293 P CA -0.372 62.740 63.100 0.019 0.000 0.776 293 P CB 0.592 32.297 31.700 0.008 0.000 0.876 294 V N -0.453 119.507 119.914 0.077 0.000 2.630 294 V HA 0.569 4.688 4.120 -0.003 0.000 0.305 294 V C -2.293 173.893 176.094 0.153 0.000 1.046 294 V CA -2.495 59.878 62.300 0.122 0.000 0.934 294 V CB 0.784 32.706 31.823 0.166 0.000 1.003 294 V HN 0.395 nan 8.190 nan 0.000 0.451 295 P HA 0.301 nan 4.420 nan 0.000 0.273 295 P C -1.134 176.246 177.300 0.132 0.000 1.319 295 P CA 0.250 63.411 63.100 0.102 0.000 0.885 295 P CB -0.049 31.683 31.700 0.053 0.000 1.015 296 F N 3.614 123.541 119.950 -0.039 0.000 2.415 296 F HA 0.305 4.830 4.527 -0.003 0.000 0.348 296 F C 0.606 176.180 175.800 -0.377 0.000 1.119 296 F CA -0.741 57.209 58.000 -0.083 0.000 1.069 296 F CB 1.461 40.454 39.000 -0.012 0.000 1.124 296 F HN 0.053 nan 8.300 nan 0.000 0.472 297 K N 6.245 125.896 120.400 -1.249 0.000 2.231 297 K HA 0.220 4.539 4.320 -0.003 0.000 0.275 297 K C 0.713 176.961 176.600 -0.587 0.000 1.105 297 K CA -0.309 55.356 56.287 -1.036 0.000 0.931 297 K CB 1.211 32.702 32.500 -1.682 0.000 1.296 297 K HN 0.570 nan 8.250 nan 0.000 0.446 298 V N 2.322 122.198 119.914 -0.064 0.000 2.295 298 V HA -0.289 3.830 4.120 -0.003 0.000 0.246 298 V C 1.816 177.970 176.094 0.100 0.000 1.049 298 V CA 1.587 63.982 62.300 0.158 0.000 1.024 298 V CB -0.638 31.266 31.823 0.135 0.000 0.648 298 V HN 0.714 nan 8.190 nan 0.000 0.447 299 Y N 1.538 121.795 120.300 -0.071 0.000 2.114 299 Y HA -0.238 4.310 4.550 -0.002 0.000 0.284 299 Y C 2.484 178.372 175.900 -0.019 0.000 1.143 299 Y CA 2.248 60.326 58.100 -0.037 0.000 1.135 299 Y CB -0.187 38.240 38.460 -0.054 0.000 0.980 299 Y HN 0.317 nan 8.280 nan 0.000 0.499 300 E N -1.202 118.948 120.200 -0.082 0.000 2.107 300 E HA -0.171 4.178 4.350 -0.003 0.000 0.191 300 E C 1.729 178.401 176.600 0.120 0.000 0.982 300 E CA 1.609 57.959 56.400 -0.083 0.000 0.809 300 E CB -0.401 29.224 29.700 -0.126 0.000 0.756 300 E HN 0.549 nan 8.360 nan 0.000 0.459 301 W N -0.555 120.689 121.300 -0.094 0.000 2.762 301 W HA 0.331 4.990 4.660 -0.002 0.000 0.265 301 W C 1.657 178.257 176.519 0.136 0.000 1.263 301 W CA -0.030 57.291 57.345 -0.041 0.000 1.411 301 W CB -0.468 28.807 29.460 -0.307 0.000 1.065 301 W HN 0.071 nan 8.180 nan 0.000 0.609 302 L N -1.271 120.137 121.223 0.309 0.000 2.488 302 L HA -0.007 4.331 4.340 -0.003 0.000 0.186 302 L C 2.174 179.119 176.870 0.124 0.000 1.124 302 L CA 0.343 55.341 54.840 0.264 0.000 0.838 302 L CB -0.922 41.260 42.059 0.206 0.000 1.107 302 L HN -0.377 nan 8.230 nan 0.000 0.494 303 V N 0.170 120.102 119.914 0.029 0.000 2.229 303 V HA -0.273 3.846 4.120 -0.003 0.000 0.243 303 V C 2.271 178.282 176.094 -0.137 0.000 1.042 303 V CA 1.687 63.966 62.300 -0.035 0.000 1.000 303 V CB -0.445 31.377 31.823 -0.002 0.000 0.637 303 V HN 0.308 nan 8.190 nan 0.000 0.446 304 L N 0.136 121.129 121.223 -0.385 0.000 2.083 304 L HA -0.140 4.199 4.340 -0.003 0.000 0.209 304 L C 2.297 179.089 176.870 -0.130 0.000 1.083 304 L CA 1.962 56.573 54.840 -0.382 0.000 0.752 304 L CB -0.713 40.941 42.059 -0.675 0.000 0.899 304 L HN 0.197 nan 8.230 nan 0.000 0.433 305 K N -0.341 120.028 120.400 -0.051 0.000 2.439 305 K HA -0.136 4.183 4.320 -0.003 0.000 0.197 305 K C 0.611 177.243 176.600 0.054 0.000 1.041 305 K CA 0.662 56.971 56.287 0.036 0.000 0.970 305 K CB -0.149 32.419 32.500 0.114 0.000 0.773 305 K HN 0.474 nan 8.250 nan 0.000 0.479 306 N N -0.301 118.429 118.700 0.049 0.000 2.716 306 N HA -0.233 4.505 4.740 -0.003 0.000 0.250 306 N C -1.071 174.499 175.510 0.100 0.000 1.033 306 N CA 0.364 53.454 53.050 0.066 0.000 0.727 306 N CB -0.533 37.982 38.487 0.047 0.000 0.950 306 N HN 0.302 nan 8.380 nan 0.000 0.541 307 A N -0.005 122.907 122.820 0.154 0.000 2.316 307 A HA 0.579 4.897 4.320 -0.003 0.000 0.284 307 A C 0.370 178.066 177.584 0.188 0.000 1.115 307 A CA -0.036 52.110 52.037 0.181 0.000 0.812 307 A CB 0.816 20.007 19.000 0.318 0.000 1.064 307 A HN 0.304 nan 8.150 nan 0.000 0.489 308 T N 2.415 116.997 114.554 0.046 0.000 2.749 308 T HA 0.532 4.880 4.350 -0.003 0.000 0.287 308 T C -1.020 173.545 174.700 -0.225 0.000 0.970 308 T CA 0.270 62.313 62.100 -0.094 0.000 0.980 308 T CB -0.105 68.575 68.868 -0.314 0.000 0.924 308 T HN 0.320 nan 8.240 nan 0.000 0.456 309 F N 2.932 122.746 119.950 -0.227 0.000 2.411 309 F HA 0.599 5.124 4.527 -0.002 0.000 0.352 309 F C 0.385 176.016 175.800 -0.281 0.000 1.123 309 F CA -1.185 56.671 58.000 -0.239 0.000 1.044 309 F CB 1.619 40.535 39.000 -0.141 0.000 1.135 309 F HN 0.249 nan 8.300 nan 0.000 0.461 310 K N 2.355 122.640 120.400 -0.192 0.000 2.535 310 K HA 0.626 4.945 4.320 -0.003 0.000 0.253 310 K C -0.257 176.309 176.600 -0.057 0.000 0.953 310 K CA -0.344 55.878 56.287 -0.109 0.000 0.863 310 K CB 1.313 33.745 32.500 -0.112 0.000 1.111 310 K HN 0.691 nan 8.250 nan 0.000 0.431 311 G N 4.034 112.822 108.800 -0.020 0.000 2.467 311 G HA2 0.435 4.393 3.960 -0.003 0.000 0.257 311 G HA3 0.435 4.393 3.960 -0.003 0.000 0.257 311 G C -0.614 174.276 174.900 -0.018 0.000 1.227 311 G CA -0.505 44.584 45.100 -0.018 0.000 0.835 311 G HN 0.549 nan 8.290 nan 0.000 0.556 312 I N 1.765 122.298 120.570 -0.060 0.000 2.410 312 I HA 0.241 4.409 4.170 -0.003 0.000 0.286 312 I C -0.765 175.343 176.117 -0.016 0.000 1.009 312 I CA -1.037 60.120 61.300 -0.238 0.000 1.111 312 I CB 1.545 39.313 38.000 -0.386 0.000 1.262 312 I HN 0.603 nan 8.210 nan 0.000 0.443 313 W N 8.300 129.524 121.300 -0.127 0.000 2.329 313 W HA 0.450 5.109 4.660 -0.002 0.000 0.312 313 W C 0.689 177.289 176.519 0.135 0.000 1.054 313 W CA -0.404 56.963 57.345 0.038 0.000 1.245 313 W CB 1.462 31.000 29.460 0.129 0.000 1.255 313 W HN 0.566 nan 8.180 nan 0.000 0.436 314 V N 2.066 121.607 119.914 -0.622 0.000 0.691 314 V HA -0.338 3.780 4.120 -0.003 0.000 0.092 314 V C -0.303 175.785 176.094 -0.010 0.000 0.771 314 V CA 1.593 63.624 62.300 -0.448 0.000 3.097 314 V CB -2.005 29.415 31.823 -0.672 0.000 0.183 314 V HN 1.192 nan 8.190 nan 0.000 0.069 315 S N -0.015 115.721 115.700 0.060 0.000 2.611 315 S HA 0.755 5.223 4.470 -0.003 0.000 0.268 315 S C -1.197 173.590 174.600 0.313 0.000 1.156 315 S CA -0.143 58.172 58.200 0.192 0.000 0.817 315 S CB 1.970 65.272 63.200 0.170 0.000 1.122 315 S HN 2.369 nan 8.310 nan 0.000 0.466 316 D N -0.702 119.963 120.400 0.441 0.000 2.689 316 D HA 0.533 5.171 4.640 -0.003 0.000 0.255 316 D C 0.853 177.250 176.300 0.161 0.000 1.113 316 D CA -0.498 53.644 54.000 0.236 0.000 1.115 316 D CB -0.143 40.802 40.800 0.241 0.000 1.334 316 D HN 0.367 nan 8.370 nan 0.000 0.621 317 T N -0.864 113.762 114.554 0.121 0.000 2.833 317 T HA -0.127 4.221 4.350 -0.003 0.000 0.269 317 T C 1.789 176.592 174.700 0.173 0.000 1.054 317 T CA 1.962 64.179 62.100 0.196 0.000 1.135 317 T CB -0.483 68.473 68.868 0.147 0.000 0.869 317 T HN 0.562 nan 8.240 nan 0.000 0.466 318 S N 1.323 117.025 115.700 0.002 0.000 2.368 318 S HA -0.193 4.276 4.470 -0.003 0.000 0.225 318 S C 1.718 176.299 174.600 -0.032 0.000 1.030 318 S CA 1.309 59.475 58.200 -0.056 0.000 0.999 318 S CB -0.725 62.400 63.200 -0.125 0.000 0.844 318 S HN 0.716 nan 8.310 nan 0.000 0.459 319 H N 0.035 119.193 119.070 0.146 0.000 2.389 319 H HA 0.078 4.632 4.556 -0.003 0.000 0.299 319 H C 1.870 177.242 175.328 0.074 0.000 1.081 319 H CA 1.337 57.488 56.048 0.171 0.000 1.345 319 H CB -0.393 29.499 29.762 0.216 0.000 1.393 319 H HN 0.469 nan 8.280 nan 0.000 0.520 320 F N 1.520 121.528 119.950 0.098 0.000 2.043 320 F HA -0.278 4.247 4.527 -0.002 0.000 0.297 320 F C 2.130 177.912 175.800 -0.029 0.000 1.121 320 F CA 1.341 59.358 58.000 0.028 0.000 1.199 320 F CB -0.857 38.167 39.000 0.041 0.000 0.968 320 F HN -0.076 nan 8.300 nan 0.000 0.478 321 V N 0.827 120.542 119.914 -0.331 0.000 2.295 321 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 321 V C 2.398 178.282 176.094 -0.349 0.000 1.049 321 V CA 2.465 64.507 62.300 -0.431 0.000 1.024 321 V CB -0.701 31.015 31.823 -0.178 0.000 0.648 321 V HN 0.337 nan 8.190 nan 0.000 0.447 322 K N -0.537 119.669 120.400 -0.324 0.000 2.148 322 K HA -0.107 4.212 4.320 -0.003 0.000 0.204 322 K C 2.164 178.466 176.600 -0.497 0.000 1.050 322 K CA 1.658 57.670 56.287 -0.458 0.000 0.942 322 K CB -0.387 31.693 32.500 -0.701 0.000 0.724 322 K HN 0.433 nan 8.250 nan 0.000 0.446 323 T N 1.050 115.361 114.554 -0.405 0.000 2.777 323 T HA -0.096 4.253 4.350 -0.003 0.000 0.266 323 T C 2.028 176.621 174.700 -0.178 0.000 1.040 323 T CA 1.071 63.042 62.100 -0.215 0.000 1.141 323 T CB -0.156 68.671 68.868 -0.068 0.000 0.868 323 T HN -0.063 nan 8.240 nan 0.000 0.444 324 V N 1.370 121.128 119.914 -0.259 0.000 2.332 324 V HA -0.186 3.933 4.120 -0.003 0.000 0.248 324 V C 2.712 178.681 176.094 -0.207 0.000 1.055 324 V CA 2.028 64.189 62.300 -0.232 0.000 1.038 324 V CB -0.820 30.783 31.823 -0.367 0.000 0.651 324 V HN 0.506 nan 8.190 nan 0.000 0.450 325 S N -0.399 115.163 115.700 -0.229 0.000 2.356 325 S HA -0.160 4.308 4.470 -0.003 0.000 0.223 325 S C 1.925 176.406 174.600 -0.199 0.000 1.032 325 S CA 1.821 59.904 58.200 -0.196 0.000 1.005 325 S CB -0.352 62.739 63.200 -0.181 0.000 0.867 325 S HN 0.506 nan 8.310 nan 0.000 0.449 326 I N 1.019 121.472 120.570 -0.196 0.000 2.179 326 I HA -0.167 4.001 4.170 -0.003 0.000 0.242 326 I C 2.618 178.615 176.117 -0.199 0.000 1.088 326 I CA 1.544 62.742 61.300 -0.171 0.000 1.357 326 I CB -0.788 37.134 38.000 -0.131 0.000 1.051 326 I HN 0.319 nan 8.210 nan 0.000 0.409 327 T N 0.172 114.622 114.554 -0.174 0.000 2.720 327 T HA -0.191 4.158 4.350 -0.003 0.000 0.268 327 T C 2.050 176.386 174.700 -0.605 0.000 1.037 327 T CA 1.875 63.849 62.100 -0.209 0.000 1.144 327 T CB -0.357 68.506 68.868 -0.008 0.000 0.864 327 T HN 0.559 nan 8.240 nan 0.000 0.444 328 S N 1.537 116.860 115.700 -0.628 0.000 2.442 328 S HA -0.061 4.408 4.470 -0.003 0.000 0.236 328 S C 1.820 176.019 174.600 -0.668 0.000 1.007 328 S CA 0.612 58.255 58.200 -0.928 0.000 0.965 328 S CB -0.350 62.646 63.200 -0.339 0.000 0.773 328 S HN 0.483 nan 8.310 nan 0.000 0.504 329 R N 1.075 121.330 120.500 -0.409 0.000 2.310 329 R HA 0.300 4.639 4.340 -0.003 0.000 0.202 329 R C 0.240 176.393 176.300 -0.244 0.000 0.933 329 R CA 0.206 56.150 56.100 -0.259 0.000 1.054 329 R CB -0.063 30.131 30.300 -0.177 0.000 0.985 329 R HN 0.434 nan 8.270 nan 0.000 0.489 330 N N -0.506 117.994 118.700 -0.333 0.000 2.387 330 N HA 0.041 4.780 4.740 -0.003 0.000 0.259 330 N C -0.067 175.349 175.510 -0.157 0.000 1.369 330 N CA 0.004 52.923 53.050 -0.219 0.000 0.867 330 N CB 0.568 38.922 38.487 -0.222 0.000 1.341 330 N HN 0.076 nan 8.380 nan 0.000 0.495 331 Y N 1.920 122.177 120.300 -0.072 0.000 2.114 331 Y HA -0.155 4.394 4.550 -0.003 0.000 0.282 331 Y C 2.559 178.418 175.900 -0.069 0.000 1.165 331 Y CA 1.486 59.549 58.100 -0.062 0.000 1.148 331 Y CB -0.235 38.198 38.460 -0.044 0.000 0.972 331 Y HN 0.192 nan 8.280 nan 0.000 0.504 332 Q N -0.486 119.372 119.800 0.097 0.000 2.119 332 Q HA -0.148 4.190 4.340 -0.003 0.000 0.201 332 Q C 2.311 178.301 176.000 -0.016 0.000 0.972 332 Q CA 1.353 57.174 55.803 0.029 0.000 0.847 332 Q CB -0.282 28.462 28.738 0.011 0.000 0.903 332 Q HN 0.479 nan 8.270 nan 0.000 0.433 333 L N 0.098 121.292 121.223 -0.048 0.000 2.005 333 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 333 L C 2.221 179.026 176.870 -0.108 0.000 1.072 333 L CA 1.032 55.822 54.840 -0.085 0.000 0.744 333 L CB -0.398 41.591 42.059 -0.116 0.000 0.895 333 L HN 0.256 nan 8.230 nan 0.000 0.433 334 L N -0.310 120.832 121.223 -0.134 0.000 2.291 334 L HA -0.117 4.221 4.340 -0.003 0.000 0.214 334 L C 2.735 179.563 176.870 -0.070 0.000 1.120 334 L CA 0.977 55.702 54.840 -0.192 0.000 0.799 334 L CB -0.500 41.386 42.059 -0.287 0.000 0.925 334 L HN 0.356 nan 8.230 nan 0.000 0.446 335 S N -0.524 115.168 115.700 -0.013 0.000 2.447 335 S HA -0.155 4.314 4.470 -0.003 0.000 0.233 335 S C 1.773 176.364 174.600 -0.015 0.000 1.006 335 S CA 0.592 58.793 58.200 0.002 0.000 0.957 335 S CB -0.288 62.913 63.200 0.002 0.000 0.773 335 S HN 0.411 nan 8.310 nan 0.000 0.507 336 K N 0.490 120.870 120.400 -0.033 0.000 2.280 336 K HA 0.046 4.365 4.320 -0.003 0.000 0.202 336 K C 1.330 177.918 176.600 -0.020 0.000 1.047 336 K CA 0.823 57.091 56.287 -0.033 0.000 0.942 336 K CB -0.408 32.066 32.500 -0.043 0.000 0.739 336 K HN 0.292 nan 8.250 nan 0.000 0.457 337 L N 0.749 121.964 121.223 -0.014 0.000 2.291 337 L HA -0.008 4.331 4.340 -0.003 0.000 0.214 337 L C 0.822 177.718 176.870 0.044 0.000 1.120 337 L CA 0.995 55.846 54.840 0.018 0.000 0.799 337 L CB -0.148 41.932 42.059 0.036 0.000 0.925 337 L HN 0.076 nan 8.230 nan 0.000 0.446 338 I N 0.033 120.623 120.570 0.035 0.000 2.347 338 I HA 0.002 4.171 4.170 -0.003 0.000 0.294 338 I C 1.310 177.438 176.117 0.018 0.000 1.090 338 I CA 0.056 61.383 61.300 0.044 0.000 1.314 338 I CB 0.672 38.694 38.000 0.038 0.000 1.423 338 I HN 0.173 nan 8.210 nan 0.000 0.503 339 T N 0.813 115.395 114.554 0.047 0.000 3.037 339 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 339 T C 0.385 174.912 174.700 -0.288 0.000 1.073 339 T CA 0.359 62.421 62.100 -0.063 0.000 1.091 339 T CB -0.048 68.847 68.868 0.045 0.000 0.935 339 T HN 0.502 nan 8.240 nan 0.000 0.488 340 H N 0.201 119.276 119.070 0.009 0.000 2.865 340 H HA 0.652 5.207 4.556 -0.002 0.000 0.362 340 H C -0.817 174.524 175.328 0.023 0.000 1.114 340 H CA -0.831 55.222 56.048 0.010 0.000 1.208 340 H CB 1.447 31.206 29.762 -0.006 0.000 1.727 340 H HN 0.005 nan 8.280 nan 0.000 0.534 341 R N 2.663 123.254 120.500 0.151 0.000 2.476 341 R HA 0.466 4.805 4.340 -0.003 0.000 0.305 341 R C -1.385 175.029 176.300 0.191 0.000 0.965 341 R CA -0.977 55.232 56.100 0.181 0.000 0.867 341 R CB 1.788 32.212 30.300 0.206 0.000 1.176 341 R HN 0.244 nan 8.270 nan 0.000 0.447 342 L N 3.832 125.070 121.223 0.025 0.000 2.341 342 L HA 0.565 4.903 4.340 -0.003 0.000 0.267 342 L C -2.301 174.162 176.870 -0.678 0.000 1.009 342 L CA -2.396 52.339 54.840 -0.176 0.000 0.819 342 L CB 1.635 43.604 42.059 -0.149 0.000 1.323 342 L HN 0.377 nan 8.230 nan 0.000 0.425 343 P HA 0.041 nan 4.420 nan 0.000 0.269 343 P C 0.708 177.734 177.300 -0.457 0.000 1.209 343 P CA -0.357 62.232 63.100 -0.850 0.000 0.776 343 P CB 0.548 32.023 31.700 -0.375 0.000 0.876 344 L N 4.161 125.186 121.223 -0.330 0.000 2.051 344 L HA -0.222 4.117 4.340 -0.003 0.000 0.214 344 L C 1.751 178.580 176.870 -0.067 0.000 1.076 344 L CA 2.067 56.819 54.840 -0.146 0.000 0.758 344 L CB -1.131 40.937 42.059 0.015 0.000 0.890 344 L HN 0.280 nan 8.230 nan 0.000 0.433 345 K N -0.339 120.044 120.400 -0.027 0.000 2.442 345 K HA -0.107 4.211 4.320 -0.003 0.000 0.198 345 K C 1.091 177.663 176.600 -0.046 0.000 1.044 345 K CA 1.103 57.390 56.287 -0.000 0.000 0.948 345 K CB -0.112 32.355 32.500 -0.055 0.000 0.762 345 K HN 0.538 nan 8.250 nan 0.000 0.472 346 E N 0.081 120.220 120.200 -0.103 0.000 2.394 346 E HA 0.091 4.440 4.350 -0.003 0.000 0.191 346 E C 1.166 177.687 176.600 -0.132 0.000 1.044 346 E CA -0.236 56.100 56.400 -0.107 0.000 0.939 346 E CB 0.477 30.106 29.700 -0.119 0.000 1.089 346 E HN 0.256 nan 8.360 nan 0.000 0.456 347 A N 1.666 124.405 122.820 -0.135 0.000 1.986 347 A HA -0.253 4.065 4.320 -0.003 0.000 0.220 347 A C 1.904 179.405 177.584 -0.138 0.000 1.171 347 A CA 1.345 53.267 52.037 -0.192 0.000 0.640 347 A CB -0.252 18.640 19.000 -0.180 0.000 0.811 347 A HN 0.233 nan 8.150 nan 0.000 0.451 348 N N -0.365 118.281 118.700 -0.090 0.000 2.142 348 N HA -0.157 4.582 4.740 -0.003 0.000 0.186 348 N C 1.755 177.172 175.510 -0.155 0.000 1.023 348 N CA 1.674 54.647 53.050 -0.128 0.000 0.852 348 N CB -0.218 38.231 38.487 -0.063 0.000 0.998 348 N HN 0.505 nan 8.380 nan 0.000 0.424 349 K N 1.692 122.019 120.400 -0.121 0.000 2.057 349 K HA 0.058 4.377 4.320 -0.003 0.000 0.206 349 K C 1.856 178.366 176.600 -0.150 0.000 1.050 349 K CA 1.227 57.442 56.287 -0.120 0.000 0.935 349 K CB -0.578 31.865 32.500 -0.094 0.000 0.715 349 K HN 0.079 nan 8.250 nan 0.000 0.439 350 A N 0.941 123.663 122.820 -0.163 0.000 1.873 350 A HA -0.182 4.137 4.320 -0.003 0.000 0.218 350 A C 2.263 179.747 177.584 -0.167 0.000 1.193 350 A CA 2.014 53.945 52.037 -0.175 0.000 0.629 350 A CB -0.933 17.945 19.000 -0.204 0.000 0.826 350 A HN 0.339 nan 8.150 nan 0.000 0.447 351 L N -0.838 120.280 121.223 -0.173 0.000 2.046 351 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 351 L C 2.705 179.464 176.870 -0.185 0.000 1.077 351 L CA 1.842 56.572 54.840 -0.182 0.000 0.747 351 L CB -0.553 41.331 42.059 -0.291 0.000 0.896 351 L HN 0.635 nan 8.230 nan 0.000 0.432 352 E N 0.768 120.855 120.200 -0.188 0.000 2.058 352 E HA -0.250 4.099 4.350 -0.003 0.000 0.194 352 E C 2.335 178.857 176.600 -0.128 0.000 0.997 352 E CA 1.380 57.694 56.400 -0.143 0.000 0.801 352 E CB -0.089 29.538 29.700 -0.122 0.000 0.746 352 E HN 0.478 nan 8.360 nan 0.000 0.450 353 L N 0.124 121.251 121.223 -0.161 0.000 2.083 353 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 353 L C 2.763 179.540 176.870 -0.156 0.000 1.083 353 L CA 0.825 55.545 54.840 -0.200 0.000 0.752 353 L CB -0.323 41.527 42.059 -0.348 0.000 0.899 353 L HN 0.294 nan 8.230 nan 0.000 0.433 354 M N -0.830 118.691 119.600 -0.131 0.000 2.200 354 M HA -0.166 4.312 4.480 -0.003 0.000 0.265 354 M C 2.147 178.407 176.300 -0.067 0.000 1.066 354 M CA 1.440 56.691 55.300 -0.083 0.000 1.127 354 M CB -0.846 31.715 32.600 -0.065 0.000 1.379 354 M HN 0.295 nan 8.290 nan 0.000 0.420 355 E N 0.453 120.603 120.200 -0.085 0.000 2.072 355 E HA -0.144 4.204 4.350 -0.003 0.000 0.190 355 E C 1.934 178.512 176.600 -0.038 0.000 0.982 355 E CA 1.619 57.979 56.400 -0.068 0.000 0.803 355 E CB 0.178 29.832 29.700 -0.075 0.000 0.755 355 E HN 0.483 nan 8.360 nan 0.000 0.453 356 S N 0.024 115.697 115.700 -0.045 0.000 2.474 356 S HA -0.094 4.375 4.470 -0.003 0.000 0.235 356 S C 0.943 175.533 174.600 -0.017 0.000 0.997 356 S CA 0.789 58.972 58.200 -0.028 0.000 0.949 356 S CB -0.225 62.953 63.200 -0.037 0.000 0.766 356 S HN 0.358 nan 8.310 nan 0.000 0.517 357 R N -0.031 120.456 120.500 -0.023 0.000 3.951 357 R HA -0.199 4.139 4.340 -0.003 0.000 0.352 357 R C 0.916 177.217 176.300 0.001 0.000 1.178 357 R CA 1.030 57.128 56.100 -0.005 0.000 0.949 357 R CB -2.283 28.026 30.300 0.015 0.000 1.452 357 R HN 0.718 nan 8.270 nan 0.000 0.540 358 E N 0.945 121.131 120.200 -0.023 0.000 2.153 358 E HA -0.020 4.328 4.350 -0.003 0.000 0.194 358 E C 0.540 177.160 176.600 0.033 0.000 0.988 358 E CA 1.217 57.615 56.400 -0.003 0.000 0.811 358 E CB 0.184 29.855 29.700 -0.048 0.000 0.746 358 E HN 0.485 nan 8.360 nan 0.000 0.466 359 A N 0.134 122.909 122.820 -0.074 0.000 2.312 359 A HA 0.355 4.674 4.320 -0.003 0.000 0.328 359 A C 0.326 177.949 177.584 0.064 0.000 1.158 359 A CA -0.574 51.471 52.037 0.012 0.000 0.821 359 A CB 1.234 20.108 19.000 -0.210 0.000 1.170 359 A HN 0.274 nan 8.150 nan 0.000 0.490 360 L N 0.445 121.739 121.223 0.118 0.000 2.145 360 L HA 0.409 4.747 4.340 -0.003 0.000 0.201 360 L C 0.498 177.417 176.870 0.082 0.000 1.075 360 L CA 1.824 56.714 54.840 0.085 0.000 0.773 360 L CB -0.279 41.828 42.059 0.080 0.000 0.936 360 L HN 0.655 nan 8.230 nan 0.000 0.451 361 K N -0.833 119.628 120.400 0.101 0.000 2.535 361 K HA 0.574 4.892 4.320 -0.003 0.000 0.251 361 K C -1.782 174.877 176.600 0.097 0.000 0.942 361 K CA -0.439 55.899 56.287 0.085 0.000 0.798 361 K CB 1.936 34.491 32.500 0.092 0.000 1.267 361 K HN -0.161 nan 8.250 nan 0.000 0.434 362 V N 5.122 125.068 119.914 0.052 0.000 2.483 362 V HA 0.543 4.661 4.120 -0.003 0.000 0.295 362 V C -0.226 175.878 176.094 0.016 0.000 1.035 362 V CA -0.899 61.427 62.300 0.043 0.000 0.896 362 V CB 1.440 33.246 31.823 -0.029 0.000 0.986 362 V HN 0.629 nan 8.190 nan 0.000 0.447 363 I N 5.212 125.802 120.570 0.034 0.000 2.412 363 I HA 0.475 4.644 4.170 -0.003 0.000 0.296 363 I C -0.172 175.947 176.117 0.004 0.000 0.987 363 I CA -0.438 60.876 61.300 0.024 0.000 1.180 363 I CB 1.665 39.700 38.000 0.060 0.000 1.340 363 I HN 0.408 nan 8.210 nan 0.000 0.455 364 L N 6.758 127.945 121.223 -0.060 0.000 2.322 364 L HA 0.440 4.778 4.340 -0.003 0.000 0.279 364 L C -0.952 175.906 176.870 -0.020 0.000 1.036 364 L CA -0.928 53.823 54.840 -0.148 0.000 0.807 364 L CB 1.349 43.245 42.059 -0.272 0.000 1.226 364 L HN 0.490 nan 8.230 nan 0.000 0.433 365 Y N 1.291 121.569 120.300 -0.037 0.000 2.391 365 Y HA 0.700 5.249 4.550 -0.002 0.000 0.341 365 Y C -2.869 173.036 175.900 0.010 0.000 0.965 365 Y CA -3.580 54.510 58.100 -0.017 0.000 1.067 365 Y CB 0.602 39.054 38.460 -0.014 0.000 1.199 365 Y HN 0.314 nan 8.280 nan 0.000 0.450 366 P HA 0.189 nan 4.420 nan 0.000 0.272 366 P C -0.775 176.672 177.300 0.245 0.000 1.230 366 P CA 0.317 63.504 63.100 0.145 0.000 0.788 366 P CB 0.618 32.345 31.700 0.046 0.000 0.949 367 E N 0.000 120.350 120.200 0.249 0.000 2.725 367 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 367 E CA 0.000 56.527 56.400 0.211 0.000 0.976 367 E CB 0.000 29.802 29.700 0.171 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440