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 1tuu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVINAGS SSLKYQLIDM TNESALAVGL CERIGIDNSI ITQKKFDGKK DATA SEQUENCE LEKLTDLPTH KDALEEVVKA LTDDEFGVIK DMGEINAVGH RVVHGGEKFT DATA SEQUENCE TSALYDEGVE KAIKDCFELA PLHNPPNMMG ISACAEIMPG TPMVIVFDTA DATA SEQUENCE FHQTMPPYAY MYALPYDLYE KHGVRKYGFH GTSHKYVAER AALMLGKPAE DATA SEQUENCE ETKIITCHLG NGSSITAVEG GKSVETSMGF TPLEGLAMGT RCGSIDPAIV DATA SEQUENCE PFLMEKEGLT TREIDTLMNK KSGVLGVSGL SNDFRDLDEA ASKGNRKAEL DATA SEQUENCE ALEIFAYKVK KFIGEYSAVL NGADAVVFTA GIGENSASIR KRILTGLDGI DATA SEQUENCE GIKIDDEKNK IRGQEIDIST PDAKVRVFVI PTNEELAIAR ETKEIVET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.742 123.150 120.400 0.014 0.000 2.394 2 K HA 0.676 4.995 4.320 -0.002 0.000 0.260 2 K C -1.479 175.136 176.600 0.024 0.000 0.967 2 K CA -0.623 55.675 56.287 0.019 0.000 0.855 2 K CB 2.335 34.846 32.500 0.019 0.000 1.101 2 K HN 0.413 nan 8.250 nan 0.000 0.433 3 V N 4.047 123.978 119.914 0.029 0.000 2.483 3 V HA 0.347 4.466 4.120 -0.002 0.000 0.295 3 V C -0.774 175.349 176.094 0.048 0.000 1.035 3 V CA -0.985 61.335 62.300 0.033 0.000 0.896 3 V CB 1.618 33.457 31.823 0.027 0.000 0.986 3 V HN 0.525 nan 8.190 nan 0.000 0.447 4 L N 6.594 127.851 121.223 0.057 0.000 2.276 4 L HA 0.598 4.936 4.340 -0.002 0.000 0.286 4 L C -0.434 176.489 176.870 0.088 0.000 1.024 4 L CA 0.108 54.997 54.840 0.081 0.000 0.826 4 L CB 1.416 43.518 42.059 0.073 0.000 1.211 4 L HN 0.430 nan 8.230 nan 0.000 0.422 5 V N 6.386 126.345 119.914 0.076 0.000 2.432 5 V HA 0.478 4.597 4.120 -0.002 0.000 0.275 5 V C 0.257 176.357 176.094 0.010 0.000 1.043 5 V CA -0.477 61.850 62.300 0.045 0.000 0.925 5 V CB 1.154 32.982 31.823 0.009 0.000 0.985 5 V HN 0.526 nan 8.190 nan 0.000 0.466 6 I N 3.883 124.380 120.570 -0.122 0.000 2.693 6 I HA 0.501 4.669 4.170 -0.002 0.000 0.303 6 I C -0.280 175.635 176.117 -0.337 0.000 1.025 6 I CA -0.801 60.311 61.300 -0.314 0.000 1.086 6 I CB 1.918 39.442 38.000 -0.794 0.000 1.268 6 I HN 0.681 nan 8.210 nan 0.000 0.440 7 N N 3.003 121.576 118.700 -0.213 0.000 2.640 7 N HA 0.537 5.275 4.740 -0.002 0.000 0.262 7 N C -0.713 174.737 175.510 -0.100 0.000 1.174 7 N CA -0.243 52.721 53.050 -0.143 0.000 0.791 7 N CB 1.304 39.744 38.487 -0.078 0.000 1.279 7 N HN 0.775 nan 8.380 nan 0.000 0.535 8 A N 1.415 124.161 122.820 -0.125 0.000 2.425 8 A HA 0.695 5.013 4.320 -0.002 0.000 0.242 8 A C 0.773 178.337 177.584 -0.033 0.000 1.077 8 A CA 0.468 52.460 52.037 -0.076 0.000 0.781 8 A CB 0.132 19.043 19.000 -0.148 0.000 1.020 8 A HN 0.647 nan 8.150 nan 0.000 0.494 9 G N -1.159 107.658 108.800 0.029 0.000 2.727 9 G HA2 0.469 4.428 3.960 -0.002 0.000 0.289 9 G HA3 0.469 4.428 3.960 -0.002 0.000 0.289 9 G C 0.669 175.623 174.900 0.090 0.000 1.418 9 G CA 0.356 45.480 45.100 0.040 0.000 0.818 9 G HN 0.841 nan 8.290 nan 0.000 0.486 10 S N 0.135 115.868 115.700 0.054 0.000 2.404 10 S HA -0.195 4.274 4.470 -0.002 0.000 0.230 10 S C 1.876 176.564 174.600 0.147 0.000 1.046 10 S CA 2.147 60.385 58.200 0.062 0.000 1.135 10 S CB -0.493 62.721 63.200 0.023 0.000 1.056 10 S HN 1.539 nan 8.310 nan 0.000 0.426 11 S N 0.107 115.862 115.700 0.092 0.000 2.902 11 S HA 0.543 5.012 4.470 -0.002 0.000 0.250 11 S C -0.143 174.446 174.600 -0.020 0.000 1.046 11 S CA -0.241 57.975 58.200 0.026 0.000 1.069 11 S CB 0.262 63.455 63.200 -0.012 0.000 0.967 11 S HN 0.577 nan 8.310 nan 0.000 0.530 12 S N 0.855 116.593 115.700 0.064 0.000 2.697 12 S HA 0.846 5.315 4.470 -0.002 0.000 0.289 12 S C -1.152 173.508 174.600 0.100 0.000 1.149 12 S CA -0.890 57.331 58.200 0.035 0.000 0.850 12 S CB 1.916 65.132 63.200 0.026 0.000 1.151 12 S HN 0.613 nan 8.310 nan 0.000 0.491 13 L N 0.924 122.190 121.223 0.070 0.000 2.676 13 L HA 0.491 4.830 4.340 -0.002 0.000 0.262 13 L C -1.443 175.492 176.870 0.109 0.000 0.965 13 L CA -0.377 54.520 54.840 0.097 0.000 0.920 13 L CB 1.409 43.535 42.059 0.112 0.000 1.260 13 L HN 0.804 nan 8.230 nan 0.000 0.422 14 K N 4.284 124.722 120.400 0.062 0.000 2.130 14 K HA 0.588 4.907 4.320 -0.002 0.000 0.268 14 K C -1.403 175.254 176.600 0.095 0.000 0.983 14 K CA -0.523 55.786 56.287 0.036 0.000 0.893 14 K CB 1.815 34.297 32.500 -0.032 0.000 1.066 14 K HN 0.460 nan 8.250 nan 0.000 0.450 15 Y N -1.465 118.801 120.300 -0.056 0.000 2.625 15 Y HA 0.478 5.026 4.550 -0.002 0.000 0.338 15 Y C -1.395 174.484 175.900 -0.035 0.000 1.123 15 Y CA -1.154 56.911 58.100 -0.057 0.000 1.046 15 Y CB 1.681 40.113 38.460 -0.047 0.000 1.299 15 Y HN 0.466 nan 8.280 nan 0.000 0.464 16 Q N 1.717 121.578 119.800 0.102 0.000 2.320 16 Q HA 0.488 4.827 4.340 -0.002 0.000 0.272 16 Q C -2.315 173.760 176.000 0.125 0.000 1.023 16 Q CA -1.011 54.806 55.803 0.022 0.000 0.855 16 Q CB 3.342 32.059 28.738 -0.034 0.000 1.367 16 Q HN 0.807 nan 8.270 nan 0.000 0.406 17 L N 4.078 125.375 121.223 0.123 0.000 2.298 17 L HA 0.590 4.928 4.340 -0.002 0.000 0.284 17 L C -1.536 175.378 176.870 0.073 0.000 1.013 17 L CA -0.054 54.852 54.840 0.111 0.000 0.824 17 L CB 1.021 43.158 42.059 0.129 0.000 1.221 17 L HN 0.554 nan 8.230 nan 0.000 0.418 18 I N 4.073 124.676 120.570 0.055 0.000 2.433 18 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 18 I C -0.603 175.533 176.117 0.032 0.000 1.001 18 I CA -0.644 60.682 61.300 0.043 0.000 1.119 18 I CB 1.875 39.896 38.000 0.034 0.000 1.289 18 I HN 0.477 nan 8.210 nan 0.000 0.438 19 D N 6.799 127.212 120.400 0.022 0.000 2.365 19 D HA 0.169 4.808 4.640 -0.002 0.000 0.237 19 D C 0.807 177.112 176.300 0.009 0.000 1.190 19 D CA -0.327 53.678 54.000 0.007 0.000 0.867 19 D CB 1.061 41.853 40.800 -0.013 0.000 1.050 19 D HN 0.320 nan 8.370 nan 0.000 0.491 20 M N 2.329 121.936 119.600 0.012 0.000 2.549 20 M HA -0.081 4.397 4.480 -0.002 0.000 0.260 20 M C 1.797 178.102 176.300 0.008 0.000 1.076 20 M CA 0.676 55.984 55.300 0.014 0.000 1.090 20 M CB -1.147 31.462 32.600 0.016 0.000 1.418 20 M HN 0.271 nan 8.290 nan 0.000 0.486 21 T N 1.866 116.420 114.554 -0.000 0.000 2.737 21 T HA -0.110 4.239 4.350 -0.002 0.000 0.265 21 T C 1.296 175.991 174.700 -0.009 0.000 1.038 21 T CA 1.738 63.834 62.100 -0.006 0.000 1.144 21 T CB -0.279 68.581 68.868 -0.014 0.000 0.866 21 T HN 0.698 nan 8.240 nan 0.000 0.434 22 N N -0.006 118.686 118.700 -0.013 0.000 2.197 22 N HA 0.163 4.902 4.740 -0.002 0.000 0.228 22 N C -0.661 174.851 175.510 0.002 0.000 1.212 22 N CA -0.131 52.910 53.050 -0.015 0.000 0.883 22 N CB 0.389 38.851 38.487 -0.042 0.000 1.107 22 N HN 0.224 nan 8.380 nan 0.000 0.519 23 E N 0.921 121.129 120.200 0.014 0.000 2.238 23 E HA -0.215 4.134 4.350 -0.002 0.000 0.219 23 E C -1.017 175.610 176.600 0.045 0.000 1.275 23 E CA 0.403 56.823 56.400 0.034 0.000 0.714 23 E CB -1.137 28.593 29.700 0.050 0.000 1.154 23 E HN 0.428 nan 8.360 nan 0.000 0.363 24 S N -0.202 115.516 115.700 0.030 0.000 2.451 24 S HA 0.598 5.067 4.470 -0.002 0.000 0.301 24 S C -0.087 174.569 174.600 0.092 0.000 1.116 24 S CA -0.096 58.138 58.200 0.057 0.000 1.093 24 S CB 1.380 64.541 63.200 -0.064 0.000 1.017 24 S HN 0.393 nan 8.310 nan 0.000 0.482 25 A N 6.114 129.042 122.820 0.180 0.000 2.544 25 A HA 0.369 4.688 4.320 -0.002 0.000 0.301 25 A C 1.186 178.915 177.584 0.243 0.000 1.368 25 A CA -0.402 51.730 52.037 0.157 0.000 1.045 25 A CB -0.583 18.477 19.000 0.100 0.000 1.129 25 A HN 0.995 nan 8.150 nan 0.000 0.540 26 L N 1.575 122.887 121.223 0.148 0.000 2.046 26 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 26 L C 1.320 178.285 176.870 0.158 0.000 1.077 26 L CA 1.503 56.429 54.840 0.143 0.000 0.747 26 L CB -0.417 41.684 42.059 0.070 0.000 0.896 26 L HN 0.742 nan 8.230 nan 0.000 0.432 27 A N -1.107 121.782 122.820 0.115 0.000 2.594 27 A HA 0.701 5.020 4.320 -0.002 0.000 0.295 27 A C -1.360 176.219 177.584 -0.008 0.000 1.071 27 A CA -0.426 51.661 52.037 0.084 0.000 0.685 27 A CB 1.881 20.963 19.000 0.136 0.000 1.285 27 A HN -0.199 nan 8.150 nan 0.000 0.405 28 V N 0.826 120.665 119.914 -0.124 0.000 2.668 28 V HA 0.797 4.916 4.120 -0.002 0.000 0.304 28 V C 0.463 176.243 176.094 -0.523 0.000 1.071 28 V CA 0.228 62.325 62.300 -0.338 0.000 0.894 28 V CB 1.660 33.357 31.823 -0.210 0.000 1.008 28 V HN 1.614 nan 8.190 nan 0.000 0.425 29 G N 2.660 110.750 108.800 -1.183 0.000 2.949 29 G HA2 0.868 4.827 3.960 -0.002 0.000 0.285 29 G HA3 0.868 4.827 3.960 -0.002 0.000 0.285 29 G C -1.956 172.651 174.900 -0.489 0.000 1.395 29 G CA -0.846 43.758 45.100 -0.827 0.000 0.901 29 G HN 0.938 nan 8.290 nan 0.000 0.519 30 L N -0.807 120.382 121.223 -0.055 0.000 2.676 30 L HA 0.568 4.906 4.340 -0.002 0.000 0.262 30 L C -1.252 175.667 176.870 0.081 0.000 0.932 30 L CA -0.653 54.205 54.840 0.029 0.000 0.932 30 L CB 1.201 43.238 42.059 -0.038 0.000 1.355 30 L HN 0.550 nan 8.230 nan 0.000 0.421 31 C N 3.994 123.349 119.300 0.093 0.000 2.246 31 C HA 0.652 5.110 4.460 -0.002 0.000 0.329 31 C C 0.435 175.422 174.990 -0.004 0.000 1.221 31 C CA -0.423 58.617 59.018 0.036 0.000 1.697 31 C CB -0.301 27.447 27.740 0.013 0.000 2.312 31 C HN 0.836 nan 8.230 nan 0.000 0.509 32 E N 1.158 121.348 120.200 -0.016 0.000 2.254 32 E HA 0.477 4.826 4.350 -0.002 0.000 0.258 32 E C -0.166 176.409 176.600 -0.042 0.000 1.033 32 E CA -0.766 55.618 56.400 -0.026 0.000 0.893 32 E CB 0.534 30.222 29.700 -0.020 0.000 1.204 32 E HN 0.418 nan 8.360 nan 0.000 0.425 33 R N 0.564 121.039 120.500 -0.041 0.000 3.205 33 R HA -0.196 4.142 4.340 -0.002 0.000 0.249 33 R C -0.766 175.492 176.300 -0.069 0.000 0.937 33 R CA 0.500 56.573 56.100 -0.046 0.000 0.641 33 R CB -2.171 28.107 30.300 -0.037 0.000 1.114 33 R HN 0.521 nan 8.270 nan 0.000 0.451 34 I N 0.189 120.698 120.570 -0.102 0.000 2.395 34 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 34 I C 1.578 177.616 176.117 -0.131 0.000 1.023 34 I CA 0.970 62.166 61.300 -0.172 0.000 1.350 34 I CB 1.467 39.246 38.000 -0.369 0.000 1.409 34 I HN 0.563 nan 8.210 nan 0.000 0.507 35 G N 5.426 114.160 108.800 -0.109 0.000 2.153 35 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 35 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 35 G C 0.037 174.914 174.900 -0.038 0.000 0.994 35 G CA 0.524 45.588 45.100 -0.060 0.000 0.698 35 G HN 0.568 nan 8.290 nan 0.000 0.521 36 I N -0.997 119.548 120.570 -0.042 0.000 4.020 36 I HA 0.451 4.620 4.170 -0.002 0.000 0.256 36 I C -0.081 176.018 176.117 -0.030 0.000 1.058 36 I CA -0.781 60.501 61.300 -0.030 0.000 1.397 36 I CB 0.672 38.656 38.000 -0.027 0.000 1.298 36 I HN 0.087 nan 8.210 nan 0.000 0.416 37 D N -0.026 120.359 120.400 -0.026 0.000 2.437 37 D HA 0.156 4.795 4.640 -0.002 0.000 0.259 37 D C -0.285 175.999 176.300 -0.026 0.000 1.118 37 D CA -0.448 53.538 54.000 -0.024 0.000 1.017 37 D CB 0.473 41.262 40.800 -0.019 0.000 1.120 37 D HN 0.500 nan 8.370 nan 0.000 0.541 38 N N -0.780 117.905 118.700 -0.025 0.000 2.716 38 N HA -0.203 4.535 4.740 -0.002 0.000 0.250 38 N C -0.536 174.956 175.510 -0.029 0.000 1.033 38 N CA 0.806 53.841 53.050 -0.025 0.000 0.727 38 N CB -1.550 36.923 38.487 -0.023 0.000 0.950 38 N HN 0.543 nan 8.380 nan 0.000 0.541 39 S N 0.086 115.766 115.700 -0.033 0.000 2.546 39 S HA 0.363 4.831 4.470 -0.002 0.000 0.290 39 S C 0.281 174.860 174.600 -0.035 0.000 1.290 39 S CA -0.185 57.991 58.200 -0.039 0.000 1.069 39 S CB 0.495 63.668 63.200 -0.045 0.000 0.846 39 S HN 0.356 nan 8.310 nan 0.000 0.495 40 I N 5.147 125.697 120.570 -0.033 0.000 2.752 40 I HA 0.584 4.753 4.170 -0.002 0.000 0.295 40 I C -1.479 174.628 176.117 -0.016 0.000 1.219 40 I CA -1.040 60.243 61.300 -0.027 0.000 1.030 40 I CB 1.800 39.785 38.000 -0.026 0.000 1.259 40 I HN 0.770 nan 8.210 nan 0.000 0.423 41 I N 6.138 126.703 120.570 -0.009 0.000 2.447 41 I HA 0.450 4.619 4.170 -0.002 0.000 0.287 41 I C -1.200 174.931 176.117 0.023 0.000 1.023 41 I CA -0.007 61.305 61.300 0.021 0.000 1.083 41 I CB 1.716 39.732 38.000 0.026 0.000 1.245 41 I HN 0.531 nan 8.210 nan 0.000 0.434 42 T N 6.803 121.377 114.554 0.034 0.000 2.770 42 T HA 0.335 4.684 4.350 -0.002 0.000 0.283 42 T C -0.726 173.990 174.700 0.026 0.000 0.988 42 T CA -0.318 61.789 62.100 0.012 0.000 0.957 42 T CB 1.271 70.131 68.868 -0.013 0.000 0.930 42 T HN 0.635 nan 8.240 nan 0.000 0.443 43 Q N 2.514 122.340 119.800 0.042 0.000 2.365 43 Q HA 0.504 4.843 4.340 -0.002 0.000 0.269 43 Q C -1.359 174.676 176.000 0.058 0.000 1.061 43 Q CA -0.878 54.961 55.803 0.060 0.000 0.816 43 Q CB 1.369 30.208 28.738 0.169 0.000 1.325 43 Q HN 0.468 nan 8.270 nan 0.000 0.446 44 K N 2.819 123.229 120.400 0.017 0.000 2.376 44 K HA 0.367 4.686 4.320 -0.002 0.000 0.257 44 K C -1.163 175.465 176.600 0.047 0.000 0.939 44 K CA -0.624 55.681 56.287 0.030 0.000 0.809 44 K CB 2.106 34.587 32.500 -0.032 0.000 1.121 44 K HN 0.346 nan 8.250 nan 0.000 0.425 45 K N 2.598 123.047 120.400 0.081 0.000 2.130 45 K HA 0.167 4.486 4.320 -0.002 0.000 0.268 45 K C 0.616 177.269 176.600 0.088 0.000 0.983 45 K CA -0.508 55.834 56.287 0.092 0.000 0.893 45 K CB 0.568 33.114 32.500 0.076 0.000 1.066 45 K HN 0.415 nan 8.250 nan 0.000 0.450 46 F N 2.666 122.609 119.950 -0.011 0.000 2.048 46 F HA -0.301 4.225 4.527 -0.002 0.000 0.296 46 F C 1.275 177.061 175.800 -0.023 0.000 1.109 46 F CA 2.437 60.427 58.000 -0.017 0.000 1.214 46 F CB -0.058 38.933 39.000 -0.015 0.000 0.963 46 F HN 0.733 nan 8.300 nan 0.000 0.491 47 D N 0.135 120.701 120.400 0.276 0.000 2.941 47 D HA 0.125 4.764 4.640 -0.002 0.000 0.236 47 D C 1.010 177.326 176.300 0.027 0.000 1.147 47 D CA 0.601 54.691 54.000 0.150 0.000 0.975 47 D CB -1.373 39.483 40.800 0.093 0.000 1.162 47 D HN 0.507 nan 8.370 nan 0.000 0.444 48 G N 1.225 110.018 108.800 -0.012 0.000 2.372 48 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.290 48 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.290 48 G C -0.319 174.573 174.900 -0.013 0.000 0.965 48 G CA 0.038 45.123 45.100 -0.026 0.000 1.263 48 G HN 0.529 nan 8.290 nan 0.000 0.498 49 K N 0.153 120.555 120.400 0.003 0.000 2.565 49 K HA 0.394 4.713 4.320 -0.002 0.000 0.249 49 K C -0.332 176.404 176.600 0.226 0.000 0.958 49 K CA -0.878 55.426 56.287 0.030 0.000 0.806 49 K CB 2.424 34.762 32.500 -0.270 0.000 1.194 49 K HN 0.250 nan 8.250 nan 0.000 0.434 50 K N 3.540 124.145 120.400 0.340 0.000 2.244 50 K HA 0.417 4.736 4.320 -0.002 0.000 0.260 50 K C -1.431 175.269 176.600 0.168 0.000 0.951 50 K CA -0.830 55.600 56.287 0.240 0.000 0.826 50 K CB 1.066 33.626 32.500 0.101 0.000 1.108 50 K HN 0.389 nan 8.250 nan 0.000 0.433 51 L N 3.331 124.568 121.223 0.023 0.000 2.333 51 L HA 0.429 4.768 4.340 -0.002 0.000 0.280 51 L C -1.397 175.392 176.870 -0.134 0.000 1.004 51 L CA 0.060 54.741 54.840 -0.264 0.000 0.820 51 L CB 1.739 43.615 42.059 -0.305 0.000 1.247 51 L HN 0.697 nan 8.230 nan 0.000 0.416 52 E N 4.880 124.984 120.200 -0.159 0.000 2.220 52 E HA 0.337 4.685 4.350 -0.002 0.000 0.256 52 E C -1.301 175.240 176.600 -0.099 0.000 0.881 52 E CA -0.604 55.740 56.400 -0.093 0.000 0.766 52 E CB 1.757 31.415 29.700 -0.070 0.000 1.187 52 E HN 0.375 nan 8.360 nan 0.000 0.419 53 K N 4.399 124.756 120.400 -0.072 0.000 2.292 53 K HA 0.280 4.599 4.320 -0.002 0.000 0.257 53 K C -0.214 176.359 176.600 -0.046 0.000 0.940 53 K CA -0.649 55.599 56.287 -0.065 0.000 0.811 53 K CB 0.894 33.358 32.500 -0.060 0.000 1.120 53 K HN 0.420 nan 8.250 nan 0.000 0.428 54 L N 3.839 125.036 121.223 -0.044 0.000 2.888 54 L HA 0.118 4.457 4.340 -0.002 0.000 0.237 54 L C 0.263 177.114 176.870 -0.033 0.000 1.288 54 L CA 0.304 55.122 54.840 -0.036 0.000 1.110 54 L CB -0.233 41.806 42.059 -0.034 0.000 1.441 54 L HN 0.713 nan 8.230 nan 0.000 0.474 55 T N 0.258 114.792 114.554 -0.033 0.000 2.898 55 T HA 0.011 4.360 4.350 -0.002 0.000 0.301 55 T C 0.244 174.924 174.700 -0.033 0.000 1.049 55 T CA -0.003 62.078 62.100 -0.031 0.000 1.095 55 T CB 1.122 69.971 68.868 -0.031 0.000 0.976 55 T HN 0.227 nan 8.240 nan 0.000 0.539 56 D N 2.329 122.710 120.400 -0.031 0.000 2.304 56 D HA 0.168 4.807 4.640 -0.002 0.000 0.250 56 D C -0.670 175.606 176.300 -0.041 0.000 1.107 56 D CA -0.184 53.795 54.000 -0.034 0.000 0.885 56 D CB 0.624 41.407 40.800 -0.029 0.000 1.192 56 D HN 0.357 nan 8.370 nan 0.000 0.436 57 L N 6.058 127.249 121.223 -0.052 0.000 2.356 57 L HA 0.233 4.572 4.340 -0.002 0.000 0.264 57 L C -1.805 175.019 176.870 -0.076 0.000 1.029 57 L CA -1.680 53.119 54.840 -0.069 0.000 0.897 57 L CB 1.741 43.745 42.059 -0.093 0.000 1.256 57 L HN 0.244 nan 8.230 nan 0.000 0.444 58 P HA -0.064 nan 4.420 nan 0.000 0.202 58 P C 0.449 177.721 177.300 -0.047 0.000 1.189 58 P CA 0.899 63.975 63.100 -0.040 0.000 0.921 58 P CB 0.106 31.792 31.700 -0.022 0.000 0.756 59 T N -3.820 110.721 114.554 -0.023 0.000 2.928 59 T HA 0.258 4.606 4.350 -0.002 0.000 0.284 59 T C 0.699 175.401 174.700 0.004 0.000 1.008 59 T CA -0.351 61.758 62.100 0.014 0.000 1.057 59 T CB 0.377 69.271 68.868 0.044 0.000 1.018 59 T HN 0.073 nan 8.240 nan 0.000 0.493 60 H N 0.453 119.516 119.070 -0.011 0.000 2.431 60 H HA -0.074 4.481 4.556 -0.002 0.000 0.297 60 H C 2.221 177.537 175.328 -0.019 0.000 1.115 60 H CA 2.117 58.155 56.048 -0.016 0.000 1.277 60 H CB 0.011 29.764 29.762 -0.015 0.000 1.372 60 H HN 0.741 nan 8.280 nan 0.000 0.516 61 K N 0.449 120.913 120.400 0.106 0.000 2.160 61 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 61 K C 1.006 177.615 176.600 0.016 0.000 1.047 61 K CA 1.895 58.213 56.287 0.051 0.000 0.930 61 K CB 0.132 32.656 32.500 0.040 0.000 0.720 61 K HN 0.357 nan 8.250 nan 0.000 0.450 62 D N -0.021 120.380 120.400 0.002 0.000 2.213 62 D HA -0.052 4.586 4.640 -0.002 0.000 0.205 62 D C 1.729 178.007 176.300 -0.036 0.000 0.961 62 D CA 1.019 55.008 54.000 -0.019 0.000 0.853 62 D CB 0.015 40.801 40.800 -0.024 0.000 0.967 62 D HN 0.343 nan 8.370 nan 0.000 0.496 63 A N 0.688 123.482 122.820 -0.044 0.000 2.067 63 A HA -0.096 4.222 4.320 -0.002 0.000 0.219 63 A C 2.068 179.612 177.584 -0.067 0.000 1.158 63 A CA 0.765 52.764 52.037 -0.062 0.000 0.661 63 A CB -0.263 18.681 19.000 -0.092 0.000 0.801 63 A HN 0.176 nan 8.150 nan 0.000 0.452 64 L N -0.962 120.231 121.223 -0.049 0.000 2.298 64 L HA 0.184 4.523 4.340 -0.002 0.000 0.209 64 L C 2.003 178.820 176.870 -0.089 0.000 1.084 64 L CA 1.788 56.580 54.840 -0.081 0.000 0.816 64 L CB -0.251 41.790 42.059 -0.031 0.000 0.967 64 L HN 0.487 nan 8.230 nan 0.000 0.460 65 E N -0.854 119.313 120.200 -0.055 0.000 2.268 65 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 65 E C 1.631 178.196 176.600 -0.059 0.000 0.995 65 E CA 0.633 57.005 56.400 -0.047 0.000 0.836 65 E CB 0.245 29.929 29.700 -0.027 0.000 0.763 65 E HN 0.362 nan 8.360 nan 0.000 0.491 66 E N -0.287 119.871 120.200 -0.070 0.000 2.170 66 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 66 E C 1.997 178.537 176.600 -0.101 0.000 0.981 66 E CA 0.356 56.716 56.400 -0.067 0.000 0.830 66 E CB 0.250 29.917 29.700 -0.055 0.000 0.775 66 E HN 0.152 nan 8.360 nan 0.000 0.470 67 V N 0.747 120.551 119.914 -0.183 0.000 2.759 67 V HA -0.177 3.942 4.120 -0.002 0.000 0.256 67 V C 2.371 178.329 176.094 -0.228 0.000 1.080 67 V CA 0.948 63.036 62.300 -0.354 0.000 1.101 67 V CB -0.303 31.119 31.823 -0.669 0.000 0.698 67 V HN 0.060 nan 8.190 nan 0.000 0.477 68 V N -0.414 119.417 119.914 -0.139 0.000 2.323 68 V HA -0.152 3.967 4.120 -0.002 0.000 0.244 68 V C 2.596 178.666 176.094 -0.039 0.000 1.041 68 V CA 1.477 63.731 62.300 -0.077 0.000 1.025 68 V CB -0.603 31.187 31.823 -0.054 0.000 0.656 68 V HN 0.443 nan 8.190 nan 0.000 0.451 69 K N 0.998 121.377 120.400 -0.035 0.000 2.032 69 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 69 K C 2.275 178.879 176.600 0.008 0.000 1.048 69 K CA 1.831 58.111 56.287 -0.012 0.000 0.927 69 K CB -1.081 31.409 32.500 -0.016 0.000 0.712 69 K HN 0.470 nan 8.250 nan 0.000 0.441 70 A N 1.180 124.003 122.820 0.006 0.000 1.930 70 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 70 A C 2.320 179.956 177.584 0.086 0.000 1.175 70 A CA 1.109 53.177 52.037 0.052 0.000 0.627 70 A CB -0.575 18.468 19.000 0.071 0.000 0.815 70 A HN 0.202 nan 8.150 nan 0.000 0.443 71 L N -0.096 121.160 121.223 0.056 0.000 2.376 71 L HA -0.066 4.273 4.340 -0.002 0.000 0.219 71 L C 2.076 178.984 176.870 0.063 0.000 1.133 71 L CA 1.472 56.360 54.840 0.079 0.000 0.816 71 L CB -0.233 41.854 42.059 0.048 0.000 0.933 71 L HN 0.603 nan 8.230 nan 0.000 0.449 72 T N -5.311 109.270 114.554 0.045 0.000 3.092 72 T HA 0.053 4.402 4.350 -0.002 0.000 0.258 72 T C 0.547 175.278 174.700 0.051 0.000 1.031 72 T CA -0.534 61.590 62.100 0.040 0.000 0.925 72 T CB -0.178 68.703 68.868 0.022 0.000 1.036 72 T HN 0.090 nan 8.240 nan 0.000 0.544 73 D N 1.945 122.389 120.400 0.075 0.000 2.488 73 D HA -0.048 4.591 4.640 -0.002 0.000 0.238 73 D C 0.645 177.003 176.300 0.096 0.000 1.138 73 D CA 0.246 54.304 54.000 0.096 0.000 0.873 73 D CB 1.096 41.986 40.800 0.150 0.000 1.183 73 D HN 0.096 nan 8.370 nan 0.000 0.458 74 D N 2.635 123.085 120.400 0.083 0.000 2.149 74 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 74 D C 1.500 177.836 176.300 0.061 0.000 1.001 74 D CA 1.617 55.655 54.000 0.063 0.000 0.849 74 D CB 0.302 41.136 40.800 0.057 0.000 0.939 74 D HN 0.628 nan 8.370 nan 0.000 0.449 75 E N -2.342 117.923 120.200 0.108 0.000 2.364 75 E HA 0.039 4.388 4.350 -0.002 0.000 0.203 75 E C 0.975 177.519 176.600 -0.093 0.000 0.888 75 E CA -0.083 56.327 56.400 0.017 0.000 0.989 75 E CB 0.187 29.907 29.700 0.034 0.000 0.985 75 E HN 0.232 nan 8.360 nan 0.000 0.499 76 F N 0.324 120.288 119.950 0.024 0.000 2.695 76 F HA 0.329 4.855 4.527 -0.002 0.000 0.303 76 F C 1.139 176.963 175.800 0.041 0.000 1.091 76 F CA 0.128 58.146 58.000 0.031 0.000 1.300 76 F CB 0.849 39.865 39.000 0.028 0.000 1.071 76 F HN -0.031 nan 8.300 nan 0.000 0.578 77 G N -0.140 108.761 108.800 0.168 0.000 2.531 77 G HA2 0.448 4.407 3.960 -0.002 0.000 0.281 77 G HA3 0.448 4.407 3.960 -0.002 0.000 0.281 77 G C 0.424 175.372 174.900 0.080 0.000 1.382 77 G CA 0.239 45.412 45.100 0.123 0.000 1.045 77 G HN 0.084 nan 8.290 nan 0.000 0.533 78 V N -2.855 117.101 119.914 0.070 0.000 3.432 78 V HA 0.455 4.574 4.120 -0.002 0.000 0.290 78 V C 0.235 176.350 176.094 0.035 0.000 1.591 78 V CA -0.061 62.269 62.300 0.049 0.000 1.069 78 V CB -1.216 30.644 31.823 0.062 0.000 0.892 78 V HN 0.752 nan 8.190 nan 0.000 0.436 79 I N -4.173 116.419 120.570 0.036 0.000 2.827 79 I HA 0.653 4.821 4.170 -0.002 0.000 0.298 79 I C 0.703 176.833 176.117 0.022 0.000 1.235 79 I CA -0.877 60.438 61.300 0.025 0.000 1.021 79 I CB 2.218 40.233 38.000 0.025 0.000 1.259 79 I HN -0.302 nan 8.210 nan 0.000 0.427 80 K N 1.834 122.243 120.400 0.015 0.000 1.991 80 K HA -0.000 4.319 4.320 -0.002 0.000 0.207 80 K C 0.172 176.780 176.600 0.012 0.000 1.045 80 K CA 1.583 57.878 56.287 0.013 0.000 0.937 80 K CB -0.081 32.425 32.500 0.009 0.000 0.720 80 K HN 0.916 nan 8.250 nan 0.000 0.438 81 D N -1.166 119.240 120.400 0.010 0.000 2.433 81 D HA 0.035 4.674 4.640 -0.002 0.000 0.236 81 D C 0.711 177.015 176.300 0.007 0.000 1.026 81 D CA -0.478 53.526 54.000 0.007 0.000 0.884 81 D CB 1.573 42.376 40.800 0.006 0.000 1.384 81 D HN -0.147 nan 8.370 nan 0.000 0.477 82 M N 0.916 120.518 119.600 0.003 0.000 2.521 82 M HA -0.070 4.408 4.480 -0.002 0.000 0.260 82 M C 1.290 177.593 176.300 0.004 0.000 1.068 82 M CA 1.678 56.978 55.300 0.001 0.000 1.060 82 M CB -0.388 32.210 32.600 -0.003 0.000 1.398 82 M HN 0.643 nan 8.290 nan 0.000 0.473 83 G N -0.176 108.627 108.800 0.005 0.000 2.598 83 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.215 83 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.215 83 G C 1.124 176.028 174.900 0.007 0.000 1.131 83 G CA 0.221 45.324 45.100 0.006 0.000 0.785 83 G HN 0.604 nan 8.290 nan 0.000 0.539 84 E N -0.340 119.866 120.200 0.009 0.000 2.427 84 E HA 0.098 4.446 4.350 -0.002 0.000 0.196 84 E C 0.376 176.984 176.600 0.013 0.000 1.028 84 E CA -0.136 56.270 56.400 0.010 0.000 0.864 84 E CB 0.152 29.859 29.700 0.011 0.000 0.813 84 E HN 0.411 nan 8.360 nan 0.000 0.514 85 I N 2.498 123.077 120.570 0.014 0.000 2.293 85 I HA 0.008 4.176 4.170 -0.002 0.000 0.299 85 I C 0.779 176.905 176.117 0.015 0.000 1.153 85 I CA -0.047 61.264 61.300 0.018 0.000 1.302 85 I CB 0.130 38.140 38.000 0.017 0.000 1.460 85 I HN 0.082 nan 8.210 nan 0.000 0.552 86 N N 4.050 122.758 118.700 0.015 0.000 2.104 86 N HA -0.056 4.683 4.740 -0.002 0.000 0.190 86 N C 0.631 176.148 175.510 0.012 0.000 1.024 86 N CA 0.878 53.935 53.050 0.012 0.000 0.853 86 N CB 0.111 38.605 38.487 0.012 0.000 1.008 86 N HN 0.656 nan 8.380 nan 0.000 0.424 87 A N -0.051 122.778 122.820 0.015 0.000 2.593 87 A HA 0.665 4.984 4.320 -0.002 0.000 0.290 87 A C -1.486 176.110 177.584 0.020 0.000 1.126 87 A CA -0.567 51.477 52.037 0.012 0.000 0.695 87 A CB 1.569 20.575 19.000 0.009 0.000 1.290 87 A HN -0.121 nan 8.150 nan 0.000 0.414 88 V N 0.061 119.982 119.914 0.012 0.000 2.577 88 V HA 0.752 4.871 4.120 -0.002 0.000 0.303 88 V C 0.344 176.453 176.094 0.025 0.000 1.042 88 V CA -0.057 62.268 62.300 0.042 0.000 0.872 88 V CB 1.713 33.563 31.823 0.046 0.000 0.998 88 V HN 1.462 nan 8.190 nan 0.000 0.423 89 G N 2.083 110.948 108.800 0.108 0.000 2.530 89 G HA2 0.725 4.683 3.960 -0.002 0.000 0.316 89 G HA3 0.725 4.683 3.960 -0.002 0.000 0.316 89 G C -1.107 173.939 174.900 0.244 0.000 1.298 89 G CA -0.420 44.728 45.100 0.079 0.000 0.948 89 G HN 0.791 nan 8.290 nan 0.000 0.486 90 H N 0.956 119.945 119.070 -0.134 0.000 2.572 90 H HA 0.458 5.013 4.556 -0.002 0.000 0.359 90 H C -0.399 174.819 175.328 -0.185 0.000 1.134 90 H CA -0.928 55.034 56.048 -0.143 0.000 1.187 90 H CB 2.900 32.562 29.762 -0.168 0.000 1.597 90 H HN 0.432 nan 8.280 nan 0.000 0.524 91 R N 2.234 122.714 120.500 -0.033 0.000 2.407 91 R HA 0.463 4.802 4.340 -0.002 0.000 0.303 91 R C -1.523 174.732 176.300 -0.076 0.000 0.981 91 R CA -0.643 55.404 56.100 -0.088 0.000 0.905 91 R CB 1.064 31.333 30.300 -0.051 0.000 1.099 91 R HN 0.342 nan 8.270 nan 0.000 0.459 92 V N 5.590 125.438 119.914 -0.109 0.000 2.443 92 V HA 0.126 4.245 4.120 -0.002 0.000 0.293 92 V C 1.116 177.287 176.094 0.127 0.000 1.021 92 V CA -0.608 61.694 62.300 0.002 0.000 0.848 92 V CB 1.653 33.458 31.823 -0.029 0.000 0.998 92 V HN 0.764 nan 8.190 nan 0.000 0.424 93 V N 2.827 122.842 119.914 0.167 0.000 2.233 93 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 93 V C 1.238 177.523 176.094 0.319 0.000 1.050 93 V CA 1.611 64.049 62.300 0.230 0.000 1.010 93 V CB -0.449 31.499 31.823 0.208 0.000 0.637 93 V HN 0.866 nan 8.190 nan 0.000 0.444 94 H N 0.264 119.489 119.070 0.259 0.000 2.864 94 H HA 0.307 4.861 4.556 -0.002 0.000 0.281 94 H C 0.841 176.292 175.328 0.204 0.000 1.093 94 H CA 0.589 56.777 56.048 0.233 0.000 1.453 94 H CB 1.152 31.021 29.762 0.179 0.000 1.462 94 H HN 0.248 nan 8.280 nan 0.000 0.480 95 G N 2.819 111.690 108.800 0.118 0.000 2.944 95 G HA2 0.216 4.174 3.960 -0.002 0.000 0.220 95 G HA3 0.216 4.174 3.960 -0.002 0.000 0.220 95 G C 0.908 175.744 174.900 -0.107 0.000 1.100 95 G CA 0.437 45.522 45.100 -0.025 0.000 0.780 95 G HN 0.999 nan 8.290 nan 0.000 0.539 96 G N 0.799 109.378 108.800 -0.368 0.000 2.582 96 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.300 96 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.300 96 G C 0.322 174.988 174.900 -0.391 0.000 1.300 96 G CA 0.590 45.285 45.100 -0.675 0.000 0.959 96 G HN 0.535 nan 8.290 nan 0.000 0.548 97 E N -0.231 119.838 120.200 -0.218 0.000 4.127 97 E HA 0.395 4.744 4.350 -0.002 0.000 0.334 97 E C 1.314 177.752 176.600 -0.271 0.000 1.483 97 E CA 0.175 56.540 56.400 -0.060 0.000 1.817 97 E CB 0.227 29.949 29.700 0.037 0.000 1.406 97 E HN 0.874 nan 8.360 nan 0.000 0.813 98 K N -0.490 119.739 120.400 -0.284 0.000 10.660 98 K HA -0.274 4.045 4.320 -0.002 0.000 0.523 98 K C -0.187 176.161 176.600 -0.420 0.000 0.379 98 K CA 2.218 58.227 56.287 -0.463 0.000 1.947 98 K CB -1.937 30.061 32.500 -0.837 0.000 0.758 98 K HN 0.348 nan 8.250 nan 0.000 1.189 99 F N 2.580 122.379 119.950 -0.251 0.000 2.613 99 F HA 0.191 4.717 4.527 -0.002 0.000 0.341 99 F C 1.563 177.273 175.800 -0.149 0.000 1.288 99 F CA 0.634 58.462 58.000 -0.287 0.000 1.103 99 F CB -0.072 38.425 39.000 -0.838 0.000 1.423 99 F HN 0.408 nan 8.300 nan 0.000 0.651 100 T N -2.889 111.711 114.554 0.077 0.000 3.081 100 T HA 0.127 4.476 4.350 -0.002 0.000 0.255 100 T C 0.683 175.452 174.700 0.116 0.000 1.113 100 T CA 0.640 62.777 62.100 0.061 0.000 1.082 100 T CB -0.290 68.591 68.868 0.021 0.000 0.939 100 T HN 0.460 nan 8.240 nan 0.000 0.506 101 T N -1.498 113.164 114.554 0.179 0.000 2.816 101 T HA 0.600 4.949 4.350 -0.002 0.000 0.299 101 T C -0.635 174.242 174.700 0.294 0.000 1.230 101 T CA -0.845 61.373 62.100 0.196 0.000 1.007 101 T CB 1.588 70.542 68.868 0.143 0.000 1.289 101 T HN 0.007 nan 8.240 nan 0.000 0.508 102 S N 0.640 116.479 115.700 0.232 0.000 2.568 102 S HA 0.570 5.039 4.470 -0.002 0.000 0.282 102 S C 0.270 174.989 174.600 0.200 0.000 1.338 102 S CA -0.453 57.866 58.200 0.198 0.000 1.045 102 S CB 0.205 63.433 63.200 0.047 0.000 0.873 102 S HN 1.129 nan 8.310 nan 0.000 0.516 103 A N 2.011 124.942 122.820 0.185 0.000 2.342 103 A HA 0.632 4.951 4.320 -0.002 0.000 0.323 103 A C -0.696 176.935 177.584 0.079 0.000 1.125 103 A CA -0.732 51.415 52.037 0.183 0.000 0.785 103 A CB 0.619 19.807 19.000 0.314 0.000 1.221 103 A HN 0.684 nan 8.150 nan 0.000 0.463 104 L N 3.189 124.458 121.223 0.078 0.000 2.433 104 L HA 0.204 4.543 4.340 -0.002 0.000 0.284 104 L C -0.120 176.796 176.870 0.076 0.000 1.120 104 L CA -0.025 54.847 54.840 0.054 0.000 0.879 104 L CB -0.692 41.390 42.059 0.038 0.000 1.232 104 L HN 0.657 nan 8.230 nan 0.000 0.454 105 Y N 5.081 125.347 120.300 -0.058 0.000 3.032 105 Y HA 0.084 4.633 4.550 -0.002 0.000 0.344 105 Y C 0.366 176.251 175.900 -0.025 0.000 1.273 105 Y CA 1.008 59.076 58.100 -0.054 0.000 1.588 105 Y CB 0.168 38.561 38.460 -0.111 0.000 1.209 105 Y HN 0.888 nan 8.280 nan 0.000 0.597 106 D N 1.673 121.657 120.400 -0.693 0.000 3.948 106 D HA 0.130 4.769 4.640 -0.002 0.000 0.338 106 D C 0.188 176.114 176.300 -0.623 0.000 1.541 106 D CA -0.233 53.432 54.000 -0.559 0.000 0.973 106 D CB 0.095 40.764 40.800 -0.218 0.000 1.449 106 D HN 0.294 nan 8.370 nan 0.000 0.624 107 E N -0.334 119.685 120.200 -0.301 0.000 2.060 107 E HA 0.180 4.528 4.350 -0.002 0.000 0.189 107 E C 2.040 178.573 176.600 -0.113 0.000 0.974 107 E CA 1.770 58.054 56.400 -0.195 0.000 0.808 107 E CB -0.705 28.929 29.700 -0.110 0.000 0.768 107 E HN 0.506 nan 8.360 nan 0.000 0.453 108 G N 0.202 108.958 108.800 -0.074 0.000 2.433 108 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.216 108 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.216 108 G C 1.657 176.593 174.900 0.059 0.000 1.186 108 G CA 1.100 46.194 45.100 -0.010 0.000 0.779 108 G HN 0.239 nan 8.290 nan 0.000 0.543 109 V N 0.993 120.963 119.914 0.093 0.000 2.660 109 V HA -0.202 3.917 4.120 -0.002 0.000 0.257 109 V C 2.511 178.771 176.094 0.277 0.000 1.088 109 V CA 2.224 64.683 62.300 0.266 0.000 1.106 109 V CB -0.349 31.608 31.823 0.222 0.000 0.686 109 V HN 0.616 nan 8.190 nan 0.000 0.481 110 E N 0.014 120.305 120.200 0.152 0.000 2.158 110 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 110 E C 2.200 178.874 176.600 0.122 0.000 0.982 110 E CA 0.637 57.162 56.400 0.208 0.000 0.823 110 E CB 0.084 29.901 29.700 0.196 0.000 0.766 110 E HN 0.625 nan 8.360 nan 0.000 0.468 111 K N 0.529 120.974 120.400 0.074 0.000 1.978 111 K HA -0.134 4.185 4.320 -0.002 0.000 0.214 111 K C 2.264 178.864 176.600 -0.001 0.000 1.049 111 K CA 1.292 57.591 56.287 0.019 0.000 0.939 111 K CB -0.308 32.191 32.500 -0.001 0.000 0.721 111 K HN 0.084 nan 8.250 nan 0.000 0.441 112 A N 1.496 124.348 122.820 0.053 0.000 2.032 112 A HA -0.176 4.142 4.320 -0.002 0.000 0.221 112 A C 2.105 179.729 177.584 0.066 0.000 1.165 112 A CA 1.453 53.502 52.037 0.019 0.000 0.645 112 A CB -0.754 18.206 19.000 -0.067 0.000 0.807 112 A HN 0.252 nan 8.150 nan 0.000 0.453 113 I N -1.114 119.538 120.570 0.137 0.000 2.353 113 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 113 I C 2.307 178.229 176.117 -0.325 0.000 1.119 113 I CA 1.366 62.692 61.300 0.043 0.000 1.417 113 I CB -0.190 37.892 38.000 0.135 0.000 1.078 113 I HN 0.299 nan 8.210 nan 0.000 0.421 114 K N 0.444 120.636 120.400 -0.347 0.000 2.137 114 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 114 K C 1.508 177.629 176.600 -0.798 0.000 1.052 114 K CA 1.073 56.954 56.287 -0.678 0.000 0.961 114 K CB -0.101 32.279 32.500 -0.200 0.000 0.741 114 K HN 0.122 nan 8.250 nan 0.000 0.452 115 D N 0.828 120.993 120.400 -0.391 0.000 2.123 115 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 115 D C 0.484 176.615 176.300 -0.281 0.000 0.992 115 D CA 0.849 54.696 54.000 -0.254 0.000 0.833 115 D CB -0.095 40.614 40.800 -0.150 0.000 0.954 115 D HN 0.107 nan 8.370 nan 0.000 0.455 116 C N 1.187 120.280 119.300 -0.346 0.000 3.183 116 C HA 0.117 4.575 4.460 -0.002 0.000 0.545 116 C C 0.537 175.403 174.990 -0.207 0.000 1.044 116 C CA -0.370 58.487 59.018 -0.267 0.000 1.117 116 C CB -2.460 25.129 27.740 -0.251 0.000 1.393 116 C HN 0.134 nan 8.230 nan 0.000 0.611 117 F N 0.577 120.478 119.950 -0.083 0.000 2.463 117 F HA 0.234 4.760 4.527 -0.002 0.000 0.271 117 F C 2.082 177.855 175.800 -0.044 0.000 0.888 117 F CA 0.451 58.410 58.000 -0.067 0.000 1.149 117 F CB -0.620 38.364 39.000 -0.027 0.000 1.071 117 F HN 0.234 nan 8.300 nan 0.000 0.802 118 E N 0.382 120.703 120.200 0.202 0.000 2.478 118 E HA 0.125 4.473 4.350 -0.002 0.000 0.194 118 E C 1.436 178.106 176.600 0.117 0.000 1.045 118 E CA 0.207 56.685 56.400 0.130 0.000 0.868 118 E CB 0.059 29.828 29.700 0.116 0.000 0.885 118 E HN 0.274 nan 8.360 nan 0.000 0.505 119 L N 0.103 121.382 121.223 0.094 0.000 2.627 119 L HA 0.369 4.708 4.340 -0.002 0.000 0.232 119 L C 0.430 177.375 176.870 0.124 0.000 1.150 119 L CA -0.410 54.498 54.840 0.113 0.000 0.917 119 L CB -0.059 42.035 42.059 0.058 0.000 1.104 119 L HN -0.031 nan 8.230 nan 0.000 0.445 120 A N 0.647 123.505 122.820 0.064 0.000 2.577 120 A HA 0.590 4.909 4.320 -0.002 0.000 0.297 120 A C -2.576 175.015 177.584 0.011 0.000 1.060 120 A CA -0.634 51.391 52.037 -0.020 0.000 0.697 120 A CB 1.116 20.000 19.000 -0.192 0.000 1.281 120 A HN -0.088 nan 8.150 nan 0.000 0.402 121 P HA 0.315 nan 4.420 nan 0.000 0.218 121 P C -0.501 176.813 177.300 0.022 0.000 1.826 121 P CA -0.107 63.024 63.100 0.051 0.000 0.946 121 P CB -0.154 31.612 31.700 0.110 0.000 1.728 122 L N 1.461 122.702 121.223 0.030 0.000 2.399 122 L HA 0.216 4.554 4.340 -0.002 0.000 0.266 122 L C 1.941 178.882 176.870 0.118 0.000 1.114 122 L CA -0.165 54.709 54.840 0.057 0.000 0.804 122 L CB 0.477 42.623 42.059 0.145 0.000 1.146 122 L HN 0.211 nan 8.230 nan 0.000 0.451 123 H N 0.412 119.478 119.070 -0.008 0.000 2.497 123 H HA 0.269 4.824 4.556 -0.002 0.000 0.282 123 H C -0.442 174.871 175.328 -0.025 0.000 1.003 123 H CA -0.103 55.934 56.048 -0.018 0.000 1.307 123 H CB 0.307 30.059 29.762 -0.016 0.000 1.437 123 H HN 0.500 nan 8.280 nan 0.000 0.544 124 N N 2.683 121.490 118.700 0.178 0.000 2.851 124 N HA 0.231 4.970 4.740 -0.002 0.000 0.248 124 N C -2.674 172.870 175.510 0.057 0.000 1.221 124 N CA -1.189 51.850 53.050 -0.018 0.000 0.847 124 N CB 1.491 39.900 38.487 -0.131 0.000 1.150 124 N HN 0.315 nan 8.380 nan 0.000 0.507 125 P HA 0.138 nan 4.420 nan 0.000 0.267 125 P C -2.360 175.018 177.300 0.130 0.000 1.200 125 P CA -0.531 62.618 63.100 0.081 0.000 0.772 125 P CB -0.071 31.474 31.700 -0.259 0.000 0.855 126 P HA -0.121 nan 4.420 nan 0.000 0.252 126 P C 0.077 177.437 177.300 0.100 0.000 1.147 126 P CA 0.606 63.809 63.100 0.172 0.000 0.779 126 P CB -0.152 31.673 31.700 0.209 0.000 0.733 127 N N 4.539 123.257 118.700 0.030 0.000 2.971 127 N HA 0.004 4.743 4.740 -0.002 0.000 0.294 127 N C 0.841 176.323 175.510 -0.047 0.000 1.210 127 N CA -0.056 52.979 53.050 -0.026 0.000 1.157 127 N CB 0.162 38.616 38.487 -0.056 0.000 1.450 127 N HN 0.230 nan 8.380 nan 0.000 0.527 128 M N 0.809 120.401 119.600 -0.014 0.000 2.623 128 M HA -0.102 4.377 4.480 -0.002 0.000 0.258 128 M C 1.593 177.842 176.300 -0.085 0.000 1.067 128 M CA 0.528 55.805 55.300 -0.038 0.000 1.068 128 M CB -0.541 32.067 32.600 0.014 0.000 1.409 128 M HN 0.409 nan 8.290 nan 0.000 0.504 129 M N -0.106 119.411 119.600 -0.140 0.000 2.346 129 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 129 M C 2.075 178.233 176.300 -0.237 0.000 1.064 129 M CA 1.285 56.443 55.300 -0.236 0.000 1.083 129 M CB -1.536 30.786 32.600 -0.463 0.000 1.399 129 M HN 0.363 nan 8.290 nan 0.000 0.435 130 G N -0.267 108.429 108.800 -0.174 0.000 2.408 130 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.213 130 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.213 130 G C 1.584 176.533 174.900 0.082 0.000 1.177 130 G CA 0.138 45.196 45.100 -0.069 0.000 0.802 130 G HN 0.453 nan 8.290 nan 0.000 0.533 131 I N 1.250 121.837 120.570 0.028 0.000 2.226 131 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 131 I C 2.989 178.968 176.117 -0.230 0.000 1.100 131 I CA 1.068 62.230 61.300 -0.229 0.000 1.374 131 I CB -0.386 37.299 38.000 -0.525 0.000 1.057 131 I HN 0.069 nan 8.210 nan 0.000 0.413 132 S N 0.946 116.568 115.700 -0.129 0.000 2.374 132 S HA -0.256 4.213 4.470 -0.002 0.000 0.227 132 S C 2.309 176.909 174.600 -0.001 0.000 1.037 132 S CA 1.522 59.700 58.200 -0.035 0.000 1.024 132 S CB -0.486 62.710 63.200 -0.006 0.000 0.861 132 S HN 0.575 nan 8.310 nan 0.000 0.456 133 A N 0.800 123.624 122.820 0.006 0.000 1.873 133 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 133 A C 2.467 180.067 177.584 0.027 0.000 1.193 133 A CA 1.901 53.957 52.037 0.032 0.000 0.629 133 A CB -1.484 17.547 19.000 0.052 0.000 0.826 133 A HN 0.638 nan 8.150 nan 0.000 0.447 134 C N -1.037 118.275 119.300 0.021 0.000 2.401 134 C HA -0.021 4.437 4.460 -0.002 0.000 0.276 134 C C 3.279 178.280 174.990 0.019 0.000 1.233 134 C CA 0.726 59.747 59.018 0.006 0.000 1.753 134 C CB -1.608 26.096 27.740 -0.060 0.000 2.029 134 C HN 0.730 nan 8.230 nan 0.000 0.478 135 A N 0.259 123.102 122.820 0.040 0.000 1.954 135 A HA -0.306 4.013 4.320 -0.002 0.000 0.222 135 A C 1.962 179.584 177.584 0.063 0.000 1.199 135 A CA 2.514 54.615 52.037 0.106 0.000 0.657 135 A CB -0.444 18.648 19.000 0.154 0.000 0.823 135 A HN 0.799 nan 8.150 nan 0.000 0.463 136 E N -1.455 118.771 120.200 0.043 0.000 2.182 136 E HA 0.102 4.451 4.350 -0.002 0.000 0.195 136 E C 1.908 178.520 176.600 0.020 0.000 0.933 136 E CA 0.152 56.571 56.400 0.030 0.000 0.940 136 E CB -0.129 29.588 29.700 0.028 0.000 0.945 136 E HN 0.377 nan 8.360 nan 0.000 0.477 137 I N 0.931 121.511 120.570 0.017 0.000 2.229 137 I HA -0.252 3.917 4.170 -0.002 0.000 0.250 137 I C 1.116 177.236 176.117 0.006 0.000 1.096 137 I CA 1.727 63.031 61.300 0.008 0.000 1.358 137 I CB -0.481 37.521 38.000 0.003 0.000 1.047 137 I HN 0.205 nan 8.210 nan 0.000 0.422 138 M N 0.503 120.109 119.600 0.011 0.000 1.986 138 M HA 0.198 4.677 4.480 -0.002 0.000 0.247 138 M C -1.615 174.694 176.300 0.015 0.000 0.851 138 M CA -1.302 54.004 55.300 0.010 0.000 0.785 138 M CB 2.170 34.775 32.600 0.008 0.000 1.554 138 M HN -0.183 nan 8.290 nan 0.000 0.361 139 P HA -0.067 nan 4.420 nan 0.000 0.202 139 P C 0.930 178.238 177.300 0.014 0.000 1.189 139 P CA 1.190 64.300 63.100 0.017 0.000 0.921 139 P CB -0.016 31.692 31.700 0.013 0.000 0.756 140 G N 0.880 109.685 108.800 0.009 0.000 3.084 140 G HA2 0.262 4.221 3.960 -0.002 0.000 0.254 140 G HA3 0.262 4.221 3.960 -0.002 0.000 0.254 140 G C -0.292 174.613 174.900 0.008 0.000 0.834 140 G CA 0.112 45.216 45.100 0.008 0.000 1.999 140 G HN 0.505 nan 8.290 nan 0.000 0.611 141 T N -1.615 112.945 114.554 0.010 0.000 3.237 141 T HA 0.455 4.803 4.350 -0.002 0.000 0.319 141 T C -3.115 171.590 174.700 0.009 0.000 1.037 141 T CA -1.637 60.468 62.100 0.009 0.000 1.048 141 T CB 2.564 71.436 68.868 0.008 0.000 1.081 141 T HN -0.074 nan 8.240 nan 0.000 0.455 142 P HA 0.107 nan 4.420 nan 0.000 0.260 142 P C -0.521 176.776 177.300 -0.006 0.000 1.185 142 P CA -0.039 63.065 63.100 0.006 0.000 0.763 142 P CB 0.250 31.954 31.700 0.006 0.000 0.776 143 M N 4.578 124.175 119.600 -0.005 0.000 2.043 143 M HA 0.232 4.711 4.480 -0.002 0.000 0.322 143 M C -1.086 175.176 176.300 -0.063 0.000 0.962 143 M CA -0.734 54.527 55.300 -0.065 0.000 0.927 143 M CB 1.297 33.849 32.600 -0.080 0.000 1.466 143 M HN -0.011 nan 8.290 nan 0.000 0.412 144 V N 5.538 125.394 119.914 -0.096 0.000 2.567 144 V HA 0.453 4.571 4.120 -0.002 0.000 0.289 144 V C 0.174 176.152 176.094 -0.193 0.000 1.049 144 V CA -0.692 61.550 62.300 -0.097 0.000 0.969 144 V CB 1.876 33.660 31.823 -0.064 0.000 0.995 144 V HN 0.554 nan 8.190 nan 0.000 0.471 145 I N 4.671 125.088 120.570 -0.255 0.000 2.354 145 I HA 0.325 4.494 4.170 -0.002 0.000 0.286 145 I C -0.197 175.502 176.117 -0.697 0.000 1.007 145 I CA -0.410 60.593 61.300 -0.494 0.000 1.167 145 I CB 1.434 39.068 38.000 -0.610 0.000 1.320 145 I HN 0.249 nan 8.210 nan 0.000 0.458 146 V N 7.318 126.918 119.914 -0.523 0.000 2.364 146 V HA 0.322 4.441 4.120 -0.002 0.000 0.272 146 V C -0.112 175.712 176.094 -0.451 0.000 1.036 146 V CA -0.424 61.643 62.300 -0.389 0.000 0.880 146 V CB 0.754 32.479 31.823 -0.164 0.000 0.991 146 V HN 0.305 nan 8.190 nan 0.000 0.460 147 F N 2.461 122.380 119.950 -0.052 0.000 2.404 147 F HA 0.315 4.841 4.527 -0.002 0.000 0.345 147 F C 1.222 177.029 175.800 0.013 0.000 1.110 147 F CA -0.712 57.270 58.000 -0.029 0.000 1.130 147 F CB 0.831 39.805 39.000 -0.042 0.000 1.129 147 F HN 0.432 nan 8.300 nan 0.000 0.500 148 D N 0.319 120.842 120.400 0.206 0.000 2.378 148 D HA -0.073 4.566 4.640 -0.002 0.000 0.227 148 D C 1.830 178.216 176.300 0.143 0.000 1.012 148 D CA 1.087 55.187 54.000 0.166 0.000 0.905 148 D CB 0.167 41.084 40.800 0.196 0.000 0.895 148 D HN 0.643 nan 8.370 nan 0.000 0.532 149 T N -4.313 110.302 114.554 0.101 0.000 2.985 149 T HA 0.367 4.716 4.350 -0.002 0.000 0.254 149 T C 1.938 176.669 174.700 0.051 0.000 1.021 149 T CA 0.335 62.422 62.100 -0.021 0.000 0.957 149 T CB 0.283 68.991 68.868 -0.268 0.000 1.047 149 T HN -0.036 nan 8.240 nan 0.000 0.511 150 A N 1.838 124.732 122.820 0.124 0.000 1.883 150 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 150 A C 1.863 179.512 177.584 0.107 0.000 1.186 150 A CA 1.565 53.682 52.037 0.134 0.000 0.624 150 A CB -1.357 17.776 19.000 0.222 0.000 0.822 150 A HN 0.499 nan 8.150 nan 0.000 0.444 151 F N 0.772 120.666 119.950 -0.093 0.000 2.225 151 F HA -0.251 4.275 4.527 -0.002 0.000 0.302 151 F C 1.985 177.663 175.800 -0.203 0.000 1.068 151 F CA 2.033 59.928 58.000 -0.174 0.000 1.327 151 F CB -0.237 38.602 39.000 -0.267 0.000 1.043 151 F HN 0.441 nan 8.300 nan 0.000 0.506 152 H N -0.961 118.046 119.070 -0.105 0.000 2.539 152 H HA 0.146 4.701 4.556 -0.002 0.000 0.269 152 H C 1.574 176.786 175.328 -0.192 0.000 0.980 152 H CA 0.300 56.202 56.048 -0.243 0.000 1.152 152 H CB -0.094 29.575 29.762 -0.156 0.000 1.407 152 H HN 0.332 nan 8.280 nan 0.000 0.564 153 Q N 0.822 120.596 119.800 -0.043 0.000 2.557 153 Q HA -0.036 4.303 4.340 -0.002 0.000 0.217 153 Q C 1.319 177.273 176.000 -0.077 0.000 0.978 153 Q CA 0.659 56.427 55.803 -0.060 0.000 0.950 153 Q CB -0.248 28.473 28.738 -0.027 0.000 0.991 153 Q HN 0.562 nan 8.270 nan 0.000 0.533 154 T N -3.905 110.581 114.554 -0.112 0.000 3.081 154 T HA 0.223 4.572 4.350 -0.002 0.000 0.250 154 T C 0.984 175.625 174.700 -0.097 0.000 1.100 154 T CA -0.196 61.841 62.100 -0.105 0.000 1.038 154 T CB 0.149 68.925 68.868 -0.152 0.000 0.962 154 T HN 0.036 nan 8.240 nan 0.000 0.516 155 M N 3.745 123.291 119.600 -0.090 0.000 2.252 155 M HA 0.213 4.692 4.480 -0.002 0.000 0.348 155 M C -2.012 174.261 176.300 -0.045 0.000 1.334 155 M CA -1.635 53.609 55.300 -0.093 0.000 1.071 155 M CB 0.384 32.944 32.600 -0.066 0.000 1.763 155 M HN 0.036 nan 8.290 nan 0.000 0.452 156 P HA 0.172 nan 4.420 nan 0.000 0.274 156 P C -2.518 174.344 177.300 -0.729 0.000 1.246 156 P CA -1.250 61.594 63.100 -0.427 0.000 0.795 156 P CB -0.016 31.274 31.700 -0.682 0.000 1.006 157 P HA -0.160 nan 4.420 nan 0.000 0.215 157 P C 1.402 178.130 177.300 -0.953 0.000 1.153 157 P CA 1.664 64.030 63.100 -1.224 0.000 0.853 157 P CB -0.730 30.650 31.700 -0.534 0.000 0.788 158 Y N -2.012 118.020 120.300 -0.446 0.000 2.680 158 Y HA 0.316 4.865 4.550 -0.002 0.000 0.303 158 Y C 1.825 177.541 175.900 -0.306 0.000 1.166 158 Y CA 0.301 58.210 58.100 -0.319 0.000 1.344 158 Y CB -1.367 36.971 38.460 -0.203 0.000 1.002 158 Y HN -0.122 nan 8.280 nan 0.000 0.537 159 A N 0.050 122.447 122.820 -0.706 0.000 1.999 159 A HA 0.091 4.409 4.320 -0.002 0.000 0.200 159 A C 1.574 178.918 177.584 -0.400 0.000 1.363 159 A CA 0.394 52.153 52.037 -0.464 0.000 0.844 159 A CB -0.987 17.711 19.000 -0.503 0.000 0.954 159 A HN 0.573 nan 8.150 nan 0.000 0.481 160 Y N -1.226 118.819 120.300 -0.425 0.000 2.523 160 Y HA 0.479 5.028 4.550 -0.002 0.000 0.279 160 Y C 0.599 176.169 175.900 -0.550 0.000 1.139 160 Y CA -0.776 57.049 58.100 -0.459 0.000 1.296 160 Y CB -0.373 37.856 38.460 -0.385 0.000 1.045 160 Y HN 0.007 nan 8.280 nan 0.000 0.538 161 M N 0.913 120.183 119.600 -0.549 0.000 2.274 161 M HA 0.218 4.697 4.480 -0.002 0.000 0.344 161 M C -1.245 174.822 176.300 -0.388 0.000 1.161 161 M CA -0.624 54.422 55.300 -0.423 0.000 1.126 161 M CB 0.693 33.034 32.600 -0.433 0.000 1.522 161 M HN 0.100 nan 8.290 nan 0.000 0.461 162 Y N -0.204 120.042 120.300 -0.089 0.000 2.376 162 Y HA 0.440 4.989 4.550 -0.002 0.000 0.325 162 Y C 0.821 176.701 175.900 -0.034 0.000 1.199 162 Y CA -0.758 57.312 58.100 -0.050 0.000 1.206 162 Y CB 1.067 39.499 38.460 -0.046 0.000 1.229 162 Y HN 0.763 nan 8.280 nan 0.000 0.480 163 A N 4.187 127.098 122.820 0.152 0.000 3.033 163 A HA 0.397 4.715 4.320 -0.002 0.000 0.250 163 A C -0.342 177.295 177.584 0.087 0.000 1.633 163 A CA 0.100 52.190 52.037 0.089 0.000 1.290 163 A CB -1.446 17.592 19.000 0.063 0.000 1.048 163 A HN 0.673 nan 8.150 nan 0.000 0.648 164 L N -0.604 120.680 121.223 0.101 0.000 2.271 164 L HA 0.473 4.811 4.340 -0.002 0.000 0.265 164 L C -2.203 174.719 176.870 0.087 0.000 1.013 164 L CA -2.658 52.223 54.840 0.068 0.000 0.820 164 L CB 1.246 43.324 42.059 0.033 0.000 1.352 164 L HN 0.092 nan 8.230 nan 0.000 0.443 165 P HA -0.062 nan 4.420 nan 0.000 0.264 165 P C -0.130 177.263 177.300 0.154 0.000 1.193 165 P CA 0.191 63.357 63.100 0.110 0.000 0.763 165 P CB 0.264 32.013 31.700 0.082 0.000 0.810 166 Y N 3.717 124.065 120.300 0.080 0.000 2.207 166 Y HA -0.296 4.253 4.550 -0.001 0.000 0.287 166 Y C 2.083 178.071 175.900 0.147 0.000 1.156 166 Y CA 2.263 60.435 58.100 0.121 0.000 1.182 166 Y CB -0.240 38.277 38.460 0.096 0.000 0.979 166 Y HN 0.474 nan 8.280 nan 0.000 0.521 167 D N -0.067 120.457 120.400 0.207 0.000 2.228 167 D HA -0.251 4.388 4.640 -0.002 0.000 0.203 167 D C 1.896 178.236 176.300 0.066 0.000 0.988 167 D CA 1.642 55.718 54.000 0.125 0.000 0.864 167 D CB -0.769 40.105 40.800 0.123 0.000 0.928 167 D HN 0.493 nan 8.370 nan 0.000 0.469 168 L N -0.811 120.462 121.223 0.084 0.000 2.093 168 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 168 L C 2.717 179.624 176.870 0.061 0.000 1.085 168 L CA 1.185 56.091 54.840 0.110 0.000 0.755 168 L CB -0.682 41.401 42.059 0.040 0.000 0.904 168 L HN 0.046 nan 8.230 nan 0.000 0.435 169 Y N 0.767 120.988 120.300 -0.131 0.000 2.263 169 Y HA -0.195 4.354 4.550 -0.002 0.000 0.292 169 Y C 2.498 178.298 175.900 -0.167 0.000 1.130 169 Y CA 1.574 59.573 58.100 -0.168 0.000 1.179 169 Y CB -0.094 38.175 38.460 -0.318 0.000 0.998 169 Y HN 0.150 nan 8.280 nan 0.000 0.532 170 E N -0.037 119.886 120.200 -0.462 0.000 2.152 170 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 170 E C 1.809 178.241 176.600 -0.280 0.000 0.983 170 E CA 0.922 57.077 56.400 -0.408 0.000 0.818 170 E CB 0.046 29.674 29.700 -0.120 0.000 0.758 170 E HN 0.390 nan 8.360 nan 0.000 0.467 171 K N -1.272 118.994 120.400 -0.225 0.000 2.380 171 K HA 0.041 4.359 4.320 -0.002 0.000 0.198 171 K C 0.737 177.036 176.600 -0.501 0.000 1.070 171 K CA 0.084 56.179 56.287 -0.318 0.000 1.040 171 K CB 0.580 32.891 32.500 -0.315 0.000 0.903 171 K HN 0.137 nan 8.250 nan 0.000 0.549 172 H N -1.528 117.502 119.070 -0.067 0.000 3.398 172 H HA 0.168 4.723 4.556 -0.002 0.000 0.260 172 H C 0.666 176.024 175.328 0.051 0.000 1.189 172 H CA 0.641 56.688 56.048 -0.002 0.000 1.145 172 H CB 1.673 31.437 29.762 0.003 0.000 1.599 172 H HN 0.363 nan 8.280 nan 0.000 0.615 173 G N 1.755 110.580 108.800 0.042 0.000 2.168 173 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 173 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 173 G C 0.392 175.483 174.900 0.318 0.000 0.997 173 G CA 0.501 45.672 45.100 0.118 0.000 0.708 173 G HN 0.207 nan 8.290 nan 0.000 0.520 174 V N 1.668 121.678 119.914 0.160 0.000 2.409 174 V HA 0.465 4.584 4.120 -0.002 0.000 0.270 174 V C 0.927 177.159 176.094 0.230 0.000 1.019 174 V CA 1.230 63.492 62.300 -0.062 0.000 1.066 174 V CB -0.436 31.209 31.823 -0.297 0.000 1.021 174 V HN 0.898 nan 8.190 nan 0.000 0.476 175 R N 3.311 123.989 120.500 0.297 0.000 2.747 175 R HA 0.576 4.914 4.340 -0.002 0.000 0.272 175 R C -0.969 175.360 176.300 0.049 0.000 1.032 175 R CA -1.214 54.979 56.100 0.155 0.000 0.896 175 R CB 1.492 31.778 30.300 -0.023 0.000 1.253 175 R HN 0.291 nan 8.270 nan 0.000 0.461 176 K N 0.909 121.167 120.400 -0.236 0.000 2.276 176 K HA 0.181 4.500 4.320 -0.002 0.000 0.285 176 K C -0.704 175.683 176.600 -0.355 0.000 1.062 176 K CA -0.276 55.905 56.287 -0.176 0.000 0.918 176 K CB 0.496 32.840 32.500 -0.260 0.000 1.055 176 K HN 0.599 nan 8.250 nan 0.000 0.477 177 Y N 2.851 123.105 120.300 -0.077 0.000 2.422 177 Y HA 0.238 4.787 4.550 -0.002 0.000 0.291 177 Y C 1.057 176.700 175.900 -0.428 0.000 1.144 177 Y CA 0.686 58.619 58.100 -0.278 0.000 1.208 177 Y CB 0.139 38.353 38.460 -0.410 0.000 1.195 177 Y HN 0.953 nan 8.280 nan 0.000 0.535 178 G N 0.213 108.741 108.800 -0.453 0.000 2.716 178 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.686 178 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.686 178 G C -0.982 173.512 174.900 -0.676 0.000 1.337 178 G CA -0.636 44.174 45.100 -0.484 0.000 0.829 178 G HN 0.085 nan 8.290 nan 0.000 0.599 179 F N -1.330 118.711 119.950 0.151 0.000 2.790 179 F HA 0.749 5.275 4.527 -0.002 0.000 0.337 179 F C 1.266 177.201 175.800 0.224 0.000 1.163 179 F CA 0.083 58.140 58.000 0.095 0.000 0.997 179 F CB 0.919 39.806 39.000 -0.188 0.000 1.437 179 F HN 0.848 nan 8.300 nan 0.000 0.512 180 H N -1.640 117.611 119.070 0.302 0.000 3.080 180 H HA -0.176 4.379 4.556 -0.002 0.000 0.254 180 H C 1.551 176.935 175.328 0.094 0.000 1.179 180 H CA -0.055 55.992 56.048 -0.002 0.000 1.144 180 H CB -1.296 28.277 29.762 -0.315 0.000 1.261 180 H HN 0.872 nan 8.280 nan 0.000 0.333 181 G N 0.563 109.521 108.800 0.263 0.000 2.574 181 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.220 181 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.220 181 G C 1.794 176.640 174.900 -0.090 0.000 1.173 181 G CA 2.046 47.208 45.100 0.103 0.000 0.772 181 G HN 0.610 nan 8.290 nan 0.000 0.585 182 T N -1.519 113.005 114.554 -0.049 0.000 2.746 182 T HA -0.126 4.222 4.350 -0.002 0.000 0.267 182 T C 2.466 177.111 174.700 -0.092 0.000 1.039 182 T CA 1.955 63.997 62.100 -0.097 0.000 1.142 182 T CB -0.455 68.381 68.868 -0.054 0.000 0.866 182 T HN 0.264 nan 8.240 nan 0.000 0.444 183 S N 0.731 116.382 115.700 -0.081 0.000 2.357 183 S HA -0.127 4.341 4.470 -0.002 0.000 0.221 183 S C 1.974 176.565 174.600 -0.015 0.000 1.031 183 S CA 1.113 59.280 58.200 -0.055 0.000 0.982 183 S CB -0.618 62.501 63.200 -0.134 0.000 0.853 183 S HN 0.770 nan 8.310 nan 0.000 0.458 184 H N 0.672 119.748 119.070 0.010 0.000 2.352 184 H HA -0.019 4.536 4.556 -0.002 0.000 0.299 184 H C 2.314 177.545 175.328 -0.160 0.000 1.097 184 H CA 1.880 57.951 56.048 0.037 0.000 1.311 184 H CB -0.022 29.864 29.762 0.207 0.000 1.377 184 H HN 0.326 nan 8.280 nan 0.000 0.504 185 K N 0.004 120.129 120.400 -0.460 0.000 2.025 185 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 185 K C 2.013 178.489 176.600 -0.206 0.000 1.049 185 K CA 1.362 57.223 56.287 -0.710 0.000 0.933 185 K CB -0.226 31.612 32.500 -1.103 0.000 0.714 185 K HN 0.241 nan 8.250 nan 0.000 0.438 186 Y N 1.413 121.591 120.300 -0.203 0.000 2.097 186 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 186 Y C 1.969 177.839 175.900 -0.050 0.000 1.152 186 Y CA 2.131 60.169 58.100 -0.103 0.000 1.136 186 Y CB -0.452 37.960 38.460 -0.080 0.000 0.975 186 Y HN 0.019 nan 8.280 nan 0.000 0.498 187 V N -1.364 118.578 119.914 0.046 0.000 2.626 187 V HA -0.088 4.030 4.120 -0.002 0.000 0.252 187 V C 2.285 178.379 176.094 -0.001 0.000 1.067 187 V CA 1.507 63.811 62.300 0.007 0.000 1.081 187 V CB -1.777 30.118 31.823 0.119 0.000 0.686 187 V HN 0.434 nan 8.190 nan 0.000 0.468 188 A N 0.496 123.331 122.820 0.025 0.000 1.969 188 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 188 A C 2.164 179.751 177.584 0.004 0.000 1.169 188 A CA 1.685 53.760 52.037 0.063 0.000 0.635 188 A CB -0.481 18.593 19.000 0.123 0.000 0.810 188 A HN 0.657 nan 8.150 nan 0.000 0.445 189 E N -0.607 119.546 120.200 -0.078 0.000 2.072 189 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 189 E C 2.243 178.756 176.600 -0.146 0.000 0.982 189 E CA 0.643 56.980 56.400 -0.105 0.000 0.803 189 E CB -0.114 29.497 29.700 -0.149 0.000 0.755 189 E HN 0.304 nan 8.360 nan 0.000 0.453 190 R N 0.590 120.952 120.500 -0.231 0.000 2.096 190 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 190 R C 2.195 178.389 176.300 -0.177 0.000 1.127 190 R CA 1.197 57.154 56.100 -0.237 0.000 0.968 190 R CB -0.834 29.293 30.300 -0.288 0.000 0.861 190 R HN 0.162 nan 8.270 nan 0.000 0.440 191 A N 1.220 123.991 122.820 -0.081 0.000 1.933 191 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 191 A C 2.396 179.992 177.584 0.021 0.000 1.175 191 A CA 1.764 53.805 52.037 0.008 0.000 0.628 191 A CB -0.528 18.614 19.000 0.237 0.000 0.814 191 A HN 0.335 nan 8.150 nan 0.000 0.444 192 A N -0.432 122.398 122.820 0.016 0.000 1.902 192 A HA -0.018 4.300 4.320 -0.002 0.000 0.217 192 A C 2.048 179.620 177.584 -0.020 0.000 1.181 192 A CA 1.477 53.529 52.037 0.025 0.000 0.623 192 A CB -0.455 18.557 19.000 0.019 0.000 0.818 192 A HN 0.390 nan 8.150 nan 0.000 0.443 193 L N -0.938 120.241 121.223 -0.073 0.000 2.083 193 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 193 L C 2.624 179.422 176.870 -0.121 0.000 1.083 193 L CA 1.882 56.669 54.840 -0.088 0.000 0.752 193 L CB -1.155 40.839 42.059 -0.109 0.000 0.899 193 L HN 0.487 nan 8.230 nan 0.000 0.433 194 M N -1.114 118.348 119.600 -0.230 0.000 2.296 194 M HA -0.179 4.300 4.480 -0.002 0.000 0.265 194 M C 2.055 178.278 176.300 -0.128 0.000 1.064 194 M CA 1.280 56.364 55.300 -0.358 0.000 1.109 194 M CB -0.163 31.854 32.600 -0.973 0.000 1.396 194 M HN 0.153 nan 8.290 nan 0.000 0.430 195 L N -0.394 120.844 121.223 0.025 0.000 2.478 195 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 195 L C 1.265 178.179 176.870 0.073 0.000 1.140 195 L CA 0.248 55.181 54.840 0.154 0.000 0.842 195 L CB -0.551 41.618 42.059 0.184 0.000 0.953 195 L HN 0.586 nan 8.230 nan 0.000 0.452 196 G N 0.896 109.710 108.800 0.023 0.000 2.221 196 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 196 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 196 G C 0.066 174.978 174.900 0.021 0.000 1.041 196 G CA 0.388 45.496 45.100 0.014 0.000 0.807 196 G HN 0.413 nan 8.290 nan 0.000 0.502 197 K N -0.654 119.761 120.400 0.025 0.000 2.509 197 K HA 0.542 4.861 4.320 -0.002 0.000 0.266 197 K C -2.874 173.739 176.600 0.021 0.000 0.987 197 K CA -2.289 54.013 56.287 0.025 0.000 0.868 197 K CB 2.192 34.714 32.500 0.036 0.000 1.421 197 K HN -0.073 nan 8.250 nan 0.000 0.444 198 P HA 0.004 nan 4.420 nan 0.000 0.268 198 P C -0.054 177.261 177.300 0.025 0.000 1.205 198 P CA 0.089 63.200 63.100 0.018 0.000 0.771 198 P CB 0.774 32.484 31.700 0.017 0.000 0.858 199 A N 3.124 125.959 122.820 0.025 0.000 1.948 199 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 199 A C 1.830 179.439 177.584 0.041 0.000 1.177 199 A CA 1.869 53.928 52.037 0.036 0.000 0.636 199 A CB -1.153 17.869 19.000 0.038 0.000 0.815 199 A HN 0.580 nan 8.150 nan 0.000 0.449 200 E N 0.364 120.584 120.200 0.034 0.000 2.171 200 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 200 E C 1.310 177.927 176.600 0.029 0.000 0.997 200 E CA 1.583 58.002 56.400 0.031 0.000 0.810 200 E CB -0.216 29.499 29.700 0.025 0.000 0.738 200 E HN 0.824 nan 8.360 nan 0.000 0.467 201 E N 0.213 120.431 120.200 0.030 0.000 2.419 201 E HA 0.067 4.416 4.350 -0.002 0.000 0.190 201 E C -0.242 176.380 176.600 0.035 0.000 1.040 201 E CA 0.122 56.540 56.400 0.029 0.000 0.900 201 E CB 0.387 30.103 29.700 0.026 0.000 1.054 201 E HN 0.149 nan 8.360 nan 0.000 0.462 202 T N -1.376 113.204 114.554 0.043 0.000 2.863 202 T HA 0.462 4.810 4.350 -0.002 0.000 0.285 202 T C -0.405 174.326 174.700 0.052 0.000 1.009 202 T CA -1.021 61.111 62.100 0.053 0.000 0.989 202 T CB 2.035 70.945 68.868 0.070 0.000 1.004 202 T HN -0.159 nan 8.240 nan 0.000 0.455 203 K N 2.935 123.365 120.400 0.050 0.000 2.425 203 K HA 0.603 4.922 4.320 -0.002 0.000 0.259 203 K C -0.929 175.704 176.600 0.055 0.000 0.978 203 K CA -0.547 55.766 56.287 0.044 0.000 0.883 203 K CB 1.418 33.935 32.500 0.030 0.000 1.110 203 K HN 0.607 nan 8.250 nan 0.000 0.436 204 I N 3.778 124.390 120.570 0.070 0.000 2.608 204 I HA 0.413 4.582 4.170 -0.002 0.000 0.295 204 I C -0.351 175.819 176.117 0.089 0.000 1.049 204 I CA -1.003 60.347 61.300 0.083 0.000 1.063 204 I CB 2.104 40.174 38.000 0.117 0.000 1.248 204 I HN 0.407 nan 8.210 nan 0.000 0.424 205 I N 4.784 125.400 120.570 0.076 0.000 2.306 205 I HA 0.194 4.363 4.170 -0.002 0.000 0.288 205 I C 0.118 176.267 176.117 0.053 0.000 1.036 205 I CA -0.319 61.037 61.300 0.093 0.000 1.221 205 I CB 1.287 39.337 38.000 0.082 0.000 1.385 205 I HN 0.595 nan 8.210 nan 0.000 0.472 206 T N 2.154 116.778 114.554 0.116 0.000 2.806 206 T HA 0.413 4.761 4.350 -0.002 0.000 0.290 206 T C -0.343 174.448 174.700 0.151 0.000 0.966 206 T CA -0.621 61.575 62.100 0.160 0.000 1.060 206 T CB 0.934 70.010 68.868 0.347 0.000 0.927 206 T HN 0.486 nan 8.240 nan 0.000 0.485 207 C N 3.651 122.942 119.300 -0.014 0.000 2.316 207 C HA 0.445 4.904 4.460 -0.002 0.000 0.324 207 C C 0.028 175.044 174.990 0.044 0.000 1.226 207 C CA -0.822 58.158 59.018 -0.065 0.000 1.450 207 C CB -0.943 26.483 27.740 -0.524 0.000 2.123 207 C HN 1.118 nan 8.230 nan 0.000 0.454 208 H N 3.722 122.814 119.070 0.037 0.000 2.685 208 H HA 0.561 5.116 4.556 -0.002 0.000 0.286 208 H C -0.774 174.537 175.328 -0.028 0.000 1.102 208 H CA -0.245 55.742 56.048 -0.103 0.000 1.254 208 H CB 0.206 29.744 29.762 -0.374 0.000 1.397 208 H HN 0.651 nan 8.280 nan 0.000 0.473 209 L N 5.912 127.020 121.223 -0.191 0.000 2.301 209 L HA 0.565 4.903 4.340 -0.002 0.000 0.278 209 L C 0.607 177.323 176.870 -0.257 0.000 1.022 209 L CA -0.370 54.430 54.840 -0.067 0.000 0.854 209 L CB 1.162 43.294 42.059 0.121 0.000 1.226 209 L HN 0.781 nan 8.230 nan 0.000 0.429 210 G N 1.248 109.924 108.800 -0.207 0.000 3.058 210 G HA2 0.080 4.038 3.960 -0.002 0.000 0.282 210 G HA3 0.080 4.038 3.960 -0.002 0.000 0.282 210 G C 0.281 175.125 174.900 -0.093 0.000 1.248 210 G CA -0.335 44.645 45.100 -0.199 0.000 0.822 210 G HN 0.431 nan 8.290 nan 0.000 0.579 211 N N -0.730 117.980 118.700 0.016 0.000 2.192 211 N HA 0.071 4.810 4.740 -0.002 0.000 0.188 211 N C 0.959 176.564 175.510 0.159 0.000 1.013 211 N CA 1.758 54.874 53.050 0.112 0.000 0.863 211 N CB -0.137 38.417 38.487 0.113 0.000 0.990 211 N HN 0.669 nan 8.380 nan 0.000 0.430 212 G N -1.321 107.590 108.800 0.185 0.000 2.461 212 G HA2 0.611 4.570 3.960 -0.002 0.000 0.323 212 G HA3 0.611 4.570 3.960 -0.002 0.000 0.323 212 G C -1.313 173.801 174.900 0.356 0.000 1.229 212 G CA -0.465 44.787 45.100 0.253 0.000 0.941 212 G HN 0.129 nan 8.290 nan 0.000 0.477 213 S N -0.373 115.533 115.700 0.343 0.000 2.548 213 S HA 0.867 5.335 4.470 -0.002 0.000 0.286 213 S C -0.317 174.471 174.600 0.313 0.000 1.098 213 S CA -0.646 57.770 58.200 0.359 0.000 0.930 213 S CB 1.982 65.364 63.200 0.304 0.000 1.070 213 S HN 1.397 nan 8.310 nan 0.000 0.480 214 S N 1.286 117.202 115.700 0.359 0.000 2.550 214 S HA 0.755 5.224 4.470 -0.002 0.000 0.270 214 S C -1.598 173.162 174.600 0.267 0.000 1.145 214 S CA -0.868 57.487 58.200 0.259 0.000 0.852 214 S CB 0.870 64.325 63.200 0.425 0.000 1.119 214 S HN 0.451 nan 8.310 nan 0.000 0.465 215 I N 1.622 122.183 120.570 -0.015 0.000 2.569 215 I HA 0.607 4.775 4.170 -0.002 0.000 0.296 215 I C -0.284 175.877 176.117 0.073 0.000 1.028 215 I CA -0.375 60.917 61.300 -0.013 0.000 1.082 215 I CB 1.566 39.372 38.000 -0.323 0.000 1.264 215 I HN 0.816 nan 8.210 nan 0.000 0.429 216 T N 4.049 118.608 114.554 0.009 0.000 2.881 216 T HA 0.626 4.975 4.350 -0.002 0.000 0.290 216 T C -0.162 174.581 174.700 0.073 0.000 1.000 216 T CA -0.497 61.581 62.100 -0.036 0.000 0.978 216 T CB 1.949 70.616 68.868 -0.335 0.000 0.997 216 T HN 0.697 nan 8.240 nan 0.000 0.443 217 A N 3.055 125.775 122.820 -0.166 0.000 2.310 217 A HA 0.612 4.931 4.320 -0.002 0.000 0.300 217 A C -0.063 177.468 177.584 -0.087 0.000 1.269 217 A CA -0.471 51.457 52.037 -0.182 0.000 0.909 217 A CB -0.046 18.632 19.000 -0.536 0.000 1.144 217 A HN 0.692 nan 8.150 nan 0.000 0.540 218 V N 3.345 123.269 119.914 0.018 0.000 2.333 218 V HA 0.327 4.446 4.120 -0.002 0.000 0.274 218 V C 0.194 176.307 176.094 0.032 0.000 1.028 218 V CA -0.396 61.937 62.300 0.054 0.000 0.851 218 V CB 0.943 32.863 31.823 0.161 0.000 1.000 218 V HN 0.944 nan 8.190 nan 0.000 0.456 219 E N 3.857 124.057 120.200 -0.001 0.000 2.114 219 E HA 0.527 4.875 4.350 -0.002 0.000 0.266 219 E C 0.791 177.400 176.600 0.015 0.000 0.896 219 E CA 0.018 56.419 56.400 0.002 0.000 0.750 219 E CB 1.031 30.718 29.700 -0.022 0.000 1.121 219 E HN 1.020 nan 8.360 nan 0.000 0.413 220 G N 3.425 112.244 108.800 0.032 0.000 2.314 220 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.292 220 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.292 220 G C 0.862 175.793 174.900 0.051 0.000 1.059 220 G CA 0.366 45.487 45.100 0.036 0.000 0.982 220 G HN 1.362 nan 8.290 nan 0.000 0.505 221 G N -1.074 107.773 108.800 0.078 0.000 2.168 221 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.263 221 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.263 221 G C 0.331 175.328 174.900 0.162 0.000 0.977 221 G CA 1.597 46.770 45.100 0.122 0.000 0.659 221 G HN 2.059 nan 8.290 nan 0.000 0.533 222 K N -0.863 119.578 120.400 0.070 0.000 2.371 222 K HA 0.725 5.044 4.320 -0.002 0.000 0.251 222 K C -0.183 176.287 176.600 -0.217 0.000 0.934 222 K CA -0.278 55.974 56.287 -0.059 0.000 0.798 222 K CB 2.004 34.462 32.500 -0.070 0.000 1.204 222 K HN 0.370 nan 8.250 nan 0.000 0.427 223 S N 1.777 117.098 115.700 -0.632 0.000 2.510 223 S HA 0.115 4.584 4.470 -0.002 0.000 0.279 223 S C 0.318 174.742 174.600 -0.294 0.000 1.284 223 S CA -0.551 57.325 58.200 -0.539 0.000 1.059 223 S CB 0.549 63.216 63.200 -0.887 0.000 0.901 223 S HN 0.504 nan 8.310 nan 0.000 0.491 224 V N 3.509 123.292 119.914 -0.218 0.000 3.548 224 V HA 0.415 4.534 4.120 -0.002 0.000 0.279 224 V C 0.044 175.990 176.094 -0.246 0.000 1.446 224 V CA 0.242 62.420 62.300 -0.202 0.000 1.023 224 V CB 0.324 32.052 31.823 -0.158 0.000 0.820 224 V HN 0.884 nan 8.190 nan 0.000 0.438 225 E N -0.951 119.073 120.200 -0.293 0.000 2.388 225 E HA 0.545 4.894 4.350 -0.002 0.000 0.282 225 E C -0.933 175.461 176.600 -0.343 0.000 1.026 225 E CA -0.080 56.104 56.400 -0.360 0.000 0.820 225 E CB 2.116 31.487 29.700 -0.548 0.000 1.226 225 E HN 0.002 nan 8.360 nan 0.000 0.432 226 T N 0.912 115.338 114.554 -0.213 0.000 2.889 226 T HA 0.399 4.748 4.350 -0.002 0.000 0.315 226 T C 0.542 175.280 174.700 0.063 0.000 1.291 226 T CA 0.210 62.231 62.100 -0.133 0.000 1.028 226 T CB 0.982 69.486 68.868 -0.607 0.000 1.235 226 T HN 0.519 nan 8.240 nan 0.000 0.491 227 S N 3.060 118.781 115.700 0.035 0.000 2.371 227 S HA 0.158 4.627 4.470 -0.002 0.000 0.224 227 S C 1.225 175.858 174.600 0.055 0.000 1.029 227 S CA 0.326 58.490 58.200 -0.060 0.000 0.978 227 S CB -0.467 62.300 63.200 -0.721 0.000 0.833 227 S HN 0.674 nan 8.310 nan 0.000 0.466 228 M N 1.190 120.831 119.600 0.069 0.000 2.157 228 M HA 0.460 4.939 4.480 -0.002 0.000 0.304 228 M C 1.151 177.572 176.300 0.201 0.000 1.171 228 M CA 0.467 55.881 55.300 0.190 0.000 1.157 228 M CB 0.783 33.586 32.600 0.339 0.000 1.403 228 M HN 0.469 nan 8.290 nan 0.000 0.473 229 G N -0.399 108.600 108.800 0.332 0.000 3.418 229 G HA2 0.133 4.092 3.960 -0.002 0.000 0.179 229 G HA3 0.133 4.092 3.960 -0.002 0.000 0.179 229 G C 0.002 175.178 174.900 0.461 0.000 1.212 229 G CA -0.284 45.020 45.100 0.341 0.000 0.935 229 G HN 0.641 nan 8.290 nan 0.000 0.716 230 F N 2.481 122.667 119.950 0.394 0.000 2.154 230 F HA 0.086 4.612 4.527 -0.002 0.000 0.301 230 F C 1.515 177.623 175.800 0.514 0.000 1.087 230 F CA 2.078 60.325 58.000 0.411 0.000 1.274 230 F CB -0.091 39.070 39.000 0.269 0.000 1.009 230 F HN 0.479 nan 8.300 nan 0.000 0.485 231 T N -4.579 110.234 114.554 0.432 0.000 2.838 231 T HA 0.411 4.759 4.350 -0.002 0.000 0.292 231 T C -2.352 172.424 174.700 0.126 0.000 1.113 231 T CA -1.657 60.579 62.100 0.228 0.000 1.008 231 T CB 1.582 70.493 68.868 0.072 0.000 1.259 231 T HN -0.326 nan 8.240 nan 0.000 0.520 232 P HA 0.151 nan 4.420 nan 0.000 0.242 232 P C 1.281 178.512 177.300 -0.115 0.000 1.197 232 P CA -0.089 62.750 63.100 -0.436 0.000 0.765 232 P CB -0.002 31.275 31.700 -0.704 0.000 0.936 233 L N -0.094 121.111 121.223 -0.031 0.000 2.109 233 L HA 0.033 4.371 4.340 -0.002 0.000 0.207 233 L C 1.009 177.935 176.870 0.095 0.000 1.086 233 L CA 1.271 56.131 54.840 0.033 0.000 0.760 233 L CB -0.806 41.280 42.059 0.046 0.000 0.910 233 L HN -0.079 nan 8.230 nan 0.000 0.437 234 E N -0.899 119.386 120.200 0.142 0.000 2.383 234 E HA 0.420 4.768 4.350 -0.002 0.000 0.264 234 E C 0.447 177.145 176.600 0.163 0.000 1.050 234 E CA 0.549 57.055 56.400 0.176 0.000 0.896 234 E CB 0.292 30.136 29.700 0.239 0.000 0.982 234 E HN 0.428 nan 8.360 nan 0.000 0.424 235 G N 2.569 111.484 108.800 0.190 0.000 2.395 235 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.201 235 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.201 235 G C -0.641 174.369 174.900 0.183 0.000 1.206 235 G CA -0.347 44.846 45.100 0.155 0.000 1.210 235 G HN 0.557 nan 8.290 nan 0.000 0.557 236 L N 1.537 122.792 121.223 0.054 0.000 2.476 236 L HA 0.601 4.939 4.340 -0.002 0.000 0.255 236 L C 1.411 178.398 176.870 0.194 0.000 1.218 236 L CA -0.124 54.790 54.840 0.123 0.000 0.819 236 L CB 0.562 42.628 42.059 0.011 0.000 1.119 236 L HN 1.091 nan 8.230 nan 0.000 0.485 237 A N 1.789 124.758 122.820 0.249 0.000 2.388 237 A HA 0.663 4.982 4.320 -0.002 0.000 0.257 237 A C -0.157 177.685 177.584 0.429 0.000 1.095 237 A CA -0.222 51.992 52.037 0.294 0.000 0.791 237 A CB 0.446 19.629 19.000 0.305 0.000 1.029 237 A HN 0.717 nan 8.150 nan 0.000 0.489 238 M N 1.181 120.989 119.600 0.347 0.000 2.708 238 M HA 0.433 4.912 4.480 -0.002 0.000 0.280 238 M C 1.697 178.197 176.300 0.333 0.000 1.095 238 M CA -0.114 55.416 55.300 0.383 0.000 0.822 238 M CB 0.543 33.304 32.600 0.267 0.000 1.698 238 M HN 0.706 nan 8.290 nan 0.000 0.475 239 G N -0.038 108.961 108.800 0.331 0.000 2.476 239 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 239 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 239 G C 1.184 176.137 174.900 0.087 0.000 1.164 239 G CA 2.017 47.254 45.100 0.228 0.000 0.768 239 G HN 0.764 nan 8.290 nan 0.000 0.560 240 T N -3.150 111.465 114.554 0.102 0.000 3.058 240 T HA 0.390 4.738 4.350 -0.002 0.000 0.278 240 T C 0.786 175.531 174.700 0.076 0.000 0.974 240 T CA -0.521 61.620 62.100 0.068 0.000 0.893 240 T CB 0.504 69.407 68.868 0.059 0.000 1.138 240 T HN 0.130 nan 8.240 nan 0.000 0.529 241 R N 0.812 121.373 120.500 0.101 0.000 2.428 241 R HA 0.444 4.783 4.340 -0.002 0.000 0.294 241 R C 1.438 177.807 176.300 0.115 0.000 1.000 241 R CA -0.038 56.119 56.100 0.094 0.000 0.960 241 R CB 1.058 31.412 30.300 0.090 0.000 1.076 241 R HN 0.444 nan 8.270 nan 0.000 0.475 242 C N 0.280 119.640 119.300 0.100 0.000 2.467 242 C HA 0.285 4.744 4.460 -0.002 0.000 0.279 242 C C 1.277 176.343 174.990 0.126 0.000 1.347 242 C CA 0.299 59.382 59.018 0.108 0.000 1.748 242 C CB -1.039 26.754 27.740 0.089 0.000 1.977 242 C HN 1.062 nan 8.230 nan 0.000 0.501 243 G N 0.341 109.214 108.800 0.122 0.000 2.584 243 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.229 243 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.229 243 G C -0.302 174.678 174.900 0.133 0.000 1.320 243 G CA -0.086 45.096 45.100 0.138 0.000 0.891 243 G HN 0.905 nan 8.290 nan 0.000 0.573 244 S N 1.097 116.891 115.700 0.156 0.000 2.437 244 S HA 0.465 4.934 4.470 -0.002 0.000 0.304 244 S C 0.933 175.596 174.600 0.106 0.000 1.167 244 S CA 0.546 58.829 58.200 0.138 0.000 1.106 244 S CB -0.832 62.468 63.200 0.166 0.000 1.099 244 S HN 0.907 nan 8.310 nan 0.000 0.524 245 I N -0.633 119.989 120.570 0.086 0.000 3.449 245 I HA 0.607 4.776 4.170 -0.002 0.000 0.294 245 I C -0.048 176.099 176.117 0.050 0.000 1.163 245 I CA -1.325 60.016 61.300 0.067 0.000 1.010 245 I CB 0.734 38.773 38.000 0.065 0.000 1.307 245 I HN 0.161 nan 8.210 nan 0.000 0.518 246 D N 2.106 122.526 120.400 0.033 0.000 2.401 246 D HA 0.175 4.814 4.640 -0.002 0.000 0.254 246 D C -1.798 174.516 176.300 0.024 0.000 1.192 246 D CA -1.938 52.073 54.000 0.019 0.000 0.885 246 D CB 1.410 42.207 40.800 -0.004 0.000 1.147 246 D HN 0.265 nan 8.370 nan 0.000 0.478 247 P HA -0.105 nan 4.420 nan 0.000 0.219 247 P C 0.927 178.245 177.300 0.030 0.000 1.146 247 P CA 1.387 64.500 63.100 0.023 0.000 0.808 247 P CB 0.139 31.844 31.700 0.008 0.000 0.779 248 A N -0.817 122.017 122.820 0.023 0.000 2.070 248 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 248 A C 2.110 179.736 177.584 0.069 0.000 1.159 248 A CA 1.130 53.188 52.037 0.034 0.000 0.656 248 A CB -1.523 17.480 19.000 0.004 0.000 0.800 248 A HN 0.160 nan 8.150 nan 0.000 0.453 249 I N -0.506 120.094 120.570 0.051 0.000 2.286 249 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 249 I C 2.282 178.504 176.117 0.176 0.000 1.115 249 I CA 0.961 62.321 61.300 0.100 0.000 1.392 249 I CB -0.320 37.715 38.000 0.058 0.000 1.065 249 I HN 0.176 nan 8.210 nan 0.000 0.418 250 V N 2.100 122.081 119.914 0.111 0.000 2.220 250 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 250 V C -0.136 176.017 176.094 0.097 0.000 1.049 250 V CA 2.279 64.635 62.300 0.093 0.000 1.003 250 V CB -2.356 29.503 31.823 0.059 0.000 0.634 250 V HN 0.360 nan 8.190 nan 0.000 0.444 251 P HA -0.210 nan 4.420 nan 0.000 0.218 251 P C 1.786 179.148 177.300 0.102 0.000 1.149 251 P CA 1.649 64.794 63.100 0.076 0.000 0.817 251 P CB -0.154 31.587 31.700 0.068 0.000 0.785 252 F N 0.937 120.893 119.950 0.009 0.000 2.075 252 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 252 F C 2.147 177.953 175.800 0.010 0.000 1.113 252 F CA 1.309 59.315 58.000 0.009 0.000 1.218 252 F CB -1.081 37.926 39.000 0.011 0.000 0.984 252 F HN -0.287 nan 8.300 nan 0.000 0.472 253 L N 0.269 121.553 121.223 0.101 0.000 2.042 253 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 253 L C 2.457 179.276 176.870 -0.084 0.000 1.076 253 L CA 1.921 56.756 54.840 -0.009 0.000 0.749 253 L CB -0.830 41.290 42.059 0.102 0.000 0.893 253 L HN 0.227 nan 8.230 nan 0.000 0.432 254 M N -1.584 117.994 119.600 -0.036 0.000 2.267 254 M HA -0.228 4.251 4.480 -0.002 0.000 0.263 254 M C 2.032 178.283 176.300 -0.080 0.000 1.063 254 M CA 1.512 56.788 55.300 -0.040 0.000 1.090 254 M CB -0.342 32.252 32.600 -0.010 0.000 1.392 254 M HN 0.277 nan 8.290 nan 0.000 0.422 255 E N -0.034 120.086 120.200 -0.134 0.000 2.042 255 E HA -0.126 4.222 4.350 -0.002 0.000 0.189 255 E C 2.000 178.475 176.600 -0.207 0.000 0.974 255 E CA 0.817 57.124 56.400 -0.156 0.000 0.806 255 E CB 0.153 29.755 29.700 -0.163 0.000 0.769 255 E HN 0.151 nan 8.360 nan 0.000 0.451 256 K N 0.894 121.080 120.400 -0.355 0.000 2.057 256 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 256 K C 1.683 178.179 176.600 -0.174 0.000 1.049 256 K CA 1.156 57.247 56.287 -0.326 0.000 0.931 256 K CB 0.125 32.304 32.500 -0.534 0.000 0.714 256 K HN 0.024 nan 8.250 nan 0.000 0.440 257 E N -0.754 119.362 120.200 -0.140 0.000 2.479 257 E HA 0.114 4.462 4.350 -0.002 0.000 0.193 257 E C 0.238 176.804 176.600 -0.056 0.000 1.049 257 E CA 0.534 56.889 56.400 -0.074 0.000 0.870 257 E CB 0.258 29.930 29.700 -0.047 0.000 0.944 257 E HN 0.345 nan 8.360 nan 0.000 0.492 258 G N 2.377 111.137 108.800 -0.066 0.000 2.370 258 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.293 258 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.293 258 G C 0.009 174.891 174.900 -0.029 0.000 0.992 258 G CA 0.383 45.456 45.100 -0.045 0.000 1.247 258 G HN 0.139 nan 8.290 nan 0.000 0.505 259 L N -0.022 121.185 121.223 -0.026 0.000 2.331 259 L HA 0.825 5.164 4.340 -0.002 0.000 0.268 259 L C 1.202 178.068 176.870 -0.007 0.000 1.015 259 L CA -0.699 54.133 54.840 -0.012 0.000 0.807 259 L CB 1.635 43.690 42.059 -0.006 0.000 1.293 259 L HN 0.412 nan 8.230 nan 0.000 0.451 260 T N -4.466 110.088 114.554 0.000 0.000 2.923 260 T HA 0.199 4.548 4.350 -0.002 0.000 0.281 260 T C 1.104 175.809 174.700 0.009 0.000 0.995 260 T CA 0.003 62.105 62.100 0.003 0.000 0.985 260 T CB 1.503 70.374 68.868 0.005 0.000 1.114 260 T HN 0.814 nan 8.240 nan 0.000 0.548 261 T N -0.086 114.475 114.554 0.011 0.000 2.674 261 T HA -0.169 4.179 4.350 -0.002 0.000 0.265 261 T C 1.949 176.662 174.700 0.022 0.000 1.039 261 T CA 0.855 62.965 62.100 0.017 0.000 1.150 261 T CB -0.471 68.408 68.868 0.018 0.000 0.864 261 T HN 0.514 nan 8.240 nan 0.000 0.427 262 R N 1.349 121.861 120.500 0.020 0.000 2.120 262 R HA 0.095 4.434 4.340 -0.002 0.000 0.234 262 R C 2.692 179.005 176.300 0.022 0.000 1.123 262 R CA 1.504 57.618 56.100 0.023 0.000 0.975 262 R CB -0.425 29.886 30.300 0.020 0.000 0.866 262 R HN 0.672 nan 8.270 nan 0.000 0.446 263 E N -0.194 120.016 120.200 0.018 0.000 2.028 263 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 263 E C 1.760 178.373 176.600 0.022 0.000 0.988 263 E CA 1.062 57.473 56.400 0.017 0.000 0.799 263 E CB -0.182 29.525 29.700 0.011 0.000 0.755 263 E HN 0.124 nan 8.360 nan 0.000 0.447 264 I N 2.236 122.820 120.570 0.022 0.000 2.335 264 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 264 I C 1.939 178.077 176.117 0.035 0.000 1.129 264 I CA 1.506 62.823 61.300 0.029 0.000 1.402 264 I CB -0.298 37.720 38.000 0.030 0.000 1.069 264 I HN 0.097 nan 8.210 nan 0.000 0.424 265 D N -0.885 119.536 120.400 0.034 0.000 2.144 265 D HA -0.172 4.467 4.640 -0.002 0.000 0.200 265 D C 1.823 178.144 176.300 0.034 0.000 0.978 265 D CA 1.665 55.687 54.000 0.036 0.000 0.833 265 D CB 0.191 41.014 40.800 0.038 0.000 0.961 265 D HN 0.326 nan 8.370 nan 0.000 0.470 266 T N 1.142 115.716 114.554 0.034 0.000 2.821 266 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 266 T C 1.996 176.717 174.700 0.035 0.000 1.046 266 T CA 0.552 62.673 62.100 0.036 0.000 1.139 266 T CB -0.189 68.699 68.868 0.032 0.000 0.871 266 T HN 0.181 nan 8.240 nan 0.000 0.454 267 L N 0.388 121.631 121.223 0.034 0.000 2.083 267 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 267 L C 2.261 179.156 176.870 0.042 0.000 1.083 267 L CA 1.483 56.344 54.840 0.035 0.000 0.752 267 L CB -0.282 41.798 42.059 0.035 0.000 0.899 267 L HN 0.290 nan 8.230 nan 0.000 0.433 268 M N -1.082 118.544 119.600 0.044 0.000 2.288 268 M HA -0.081 4.398 4.480 -0.002 0.000 0.266 268 M C 1.517 177.845 176.300 0.046 0.000 1.072 268 M CA 1.011 56.340 55.300 0.049 0.000 1.132 268 M CB -0.318 32.313 32.600 0.052 0.000 1.386 268 M HN 0.304 nan 8.290 nan 0.000 0.432 269 N N 0.331 119.052 118.700 0.035 0.000 2.409 269 N HA 0.026 4.765 4.740 -0.002 0.000 0.174 269 N C 1.178 176.713 175.510 0.041 0.000 1.037 269 N CA 0.816 53.881 53.050 0.025 0.000 0.898 269 N CB 0.470 38.955 38.487 -0.003 0.000 1.010 269 N HN 0.404 nan 8.380 nan 0.000 0.445 270 K N -0.084 120.343 120.400 0.045 0.000 2.502 270 K HA 0.230 4.549 4.320 -0.002 0.000 0.211 270 K C 0.860 177.483 176.600 0.038 0.000 1.259 270 K CA 0.084 56.400 56.287 0.048 0.000 0.983 270 K CB 0.969 33.500 32.500 0.053 0.000 1.054 270 K HN -0.104 nan 8.250 nan 0.000 0.572 271 K N 0.500 120.921 120.400 0.035 0.000 2.358 271 K HA 0.235 4.554 4.320 -0.002 0.000 0.200 271 K C 0.433 177.051 176.600 0.030 0.000 1.030 271 K CA -0.021 56.283 56.287 0.029 0.000 1.097 271 K CB 1.080 33.596 32.500 0.026 0.000 0.862 271 K HN -0.085 nan 8.250 nan 0.000 0.534 272 S N -0.632 115.092 115.700 0.039 0.000 2.638 272 S HA 0.623 5.092 4.470 -0.002 0.000 0.256 272 S C 0.583 175.212 174.600 0.047 0.000 1.089 272 S CA -0.076 58.152 58.200 0.046 0.000 1.020 272 S CB 0.666 63.901 63.200 0.059 0.000 1.252 272 S HN 0.459 nan 8.310 nan 0.000 0.542 273 G N 0.212 109.054 108.800 0.070 0.000 2.569 273 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.259 273 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.259 273 G C 0.859 175.780 174.900 0.035 0.000 1.263 273 G CA 0.352 45.503 45.100 0.085 0.000 0.928 273 G HN 1.420 nan 8.290 nan 0.000 0.572 274 V N -1.732 118.164 119.914 -0.029 0.000 2.759 274 V HA 0.088 4.207 4.120 -0.002 0.000 0.256 274 V C 2.748 178.755 176.094 -0.145 0.000 1.080 274 V CA 2.554 64.759 62.300 -0.158 0.000 1.101 274 V CB -0.750 30.759 31.823 -0.524 0.000 0.698 274 V HN 1.256 nan 8.190 nan 0.000 0.477 275 L N 2.636 123.797 121.223 -0.103 0.000 2.005 275 L HA 0.194 4.533 4.340 -0.002 0.000 0.207 275 L C 2.497 179.345 176.870 -0.037 0.000 1.072 275 L CA 2.438 57.235 54.840 -0.072 0.000 0.744 275 L CB -1.350 40.686 42.059 -0.039 0.000 0.895 275 L HN 0.282 nan 8.230 nan 0.000 0.433 276 G N -1.011 107.782 108.800 -0.011 0.000 2.422 276 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.218 276 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.218 276 G C 1.430 176.332 174.900 0.003 0.000 1.146 276 G CA 1.162 46.265 45.100 0.005 0.000 0.769 276 G HN 0.357 nan 8.290 nan 0.000 0.547 277 V N 1.751 121.664 119.914 -0.000 0.000 2.255 277 V HA -0.168 3.951 4.120 -0.002 0.000 0.243 277 V C 3.225 179.311 176.094 -0.013 0.000 1.038 277 V CA 2.370 64.672 62.300 0.003 0.000 1.008 277 V CB -0.735 31.096 31.823 0.013 0.000 0.645 277 V HN 0.585 nan 8.190 nan 0.000 0.449 278 S N 0.552 116.230 115.700 -0.036 0.000 2.428 278 S HA 0.050 4.519 4.470 -0.002 0.000 0.230 278 S C 1.822 176.402 174.600 -0.034 0.000 1.014 278 S CA 0.968 59.143 58.200 -0.043 0.000 0.957 278 S CB -0.408 62.746 63.200 -0.076 0.000 0.784 278 S HN 1.376 nan 8.310 nan 0.000 0.499 279 G N 0.705 109.486 108.800 -0.032 0.000 2.203 279 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.263 279 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.263 279 G C 0.285 175.168 174.900 -0.028 0.000 1.012 279 G CA 0.735 45.821 45.100 -0.023 0.000 0.749 279 G HN 0.745 nan 8.290 nan 0.000 0.512 280 L N -0.985 120.213 121.223 -0.042 0.000 2.675 280 L HA 0.795 5.133 4.340 -0.002 0.000 0.178 280 L C 0.880 177.720 176.870 -0.049 0.000 1.135 280 L CA 1.903 56.718 54.840 -0.043 0.000 0.855 280 L CB 0.533 42.563 42.059 -0.049 0.000 1.235 280 L HN 0.753 nan 8.230 nan 0.000 0.499 281 S N -0.930 114.725 115.700 -0.074 0.000 2.570 281 S HA 0.308 4.777 4.470 -0.002 0.000 0.270 281 S C -0.204 174.323 174.600 -0.121 0.000 1.149 281 S CA -0.150 58.004 58.200 -0.077 0.000 0.837 281 S CB 0.877 64.037 63.200 -0.067 0.000 1.124 281 S HN 0.505 nan 8.310 nan 0.000 0.465 282 N N 1.593 120.240 118.700 -0.089 0.000 2.336 282 N HA 0.010 4.749 4.740 -0.002 0.000 0.189 282 N C -0.350 175.103 175.510 -0.095 0.000 1.113 282 N CA -0.077 52.912 53.050 -0.101 0.000 0.858 282 N CB -0.043 38.437 38.487 -0.013 0.000 0.970 282 N HN 0.660 nan 8.380 nan 0.000 0.471 283 D N 0.226 120.582 120.400 -0.074 0.000 2.316 283 D HA 0.056 4.695 4.640 -0.002 0.000 0.245 283 D C 0.242 176.515 176.300 -0.045 0.000 1.171 283 D CA -0.554 53.451 54.000 0.008 0.000 0.856 283 D CB 0.578 41.385 40.800 0.011 0.000 1.090 283 D HN -0.109 nan 8.370 nan 0.000 0.476 284 F N 3.032 122.920 119.950 -0.103 0.000 2.146 284 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 284 F C 2.656 178.409 175.800 -0.079 0.000 1.096 284 F CA 0.662 58.587 58.000 -0.125 0.000 1.275 284 F CB -0.378 38.502 39.000 -0.200 0.000 1.008 284 F HN 0.409 nan 8.300 nan 0.000 0.480 285 R N 0.600 121.176 120.500 0.126 0.000 2.091 285 R HA -0.183 4.155 4.340 -0.002 0.000 0.238 285 R C 1.729 178.043 176.300 0.022 0.000 1.136 285 R CA 2.089 58.224 56.100 0.058 0.000 0.959 285 R CB -0.402 29.920 30.300 0.037 0.000 0.856 285 R HN 0.192 nan 8.270 nan 0.000 0.437 286 D N 0.367 120.769 120.400 0.004 0.000 2.183 286 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 286 D C 1.965 178.245 176.300 -0.033 0.000 0.969 286 D CA 0.928 54.918 54.000 -0.016 0.000 0.842 286 D CB -0.015 40.770 40.800 -0.025 0.000 0.957 286 D HN 0.322 nan 8.370 nan 0.000 0.484 287 L N 0.631 121.817 121.223 -0.061 0.000 2.156 287 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 287 L C 2.171 179.018 176.870 -0.038 0.000 1.095 287 L CA 0.797 55.586 54.840 -0.085 0.000 0.770 287 L CB -0.334 41.609 42.059 -0.192 0.000 0.914 287 L HN -0.077 nan 8.230 nan 0.000 0.439 288 D N 0.488 120.885 120.400 -0.005 0.000 2.117 288 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 288 D C 1.986 178.291 176.300 0.008 0.000 0.987 288 D CA 1.350 55.362 54.000 0.020 0.000 0.829 288 D CB 0.232 41.056 40.800 0.040 0.000 0.961 288 D HN 0.322 nan 8.370 nan 0.000 0.460 289 E N 0.150 120.351 120.200 0.002 0.000 2.001 289 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 289 E C 2.234 178.831 176.600 -0.005 0.000 1.002 289 E CA 1.020 57.419 56.400 -0.001 0.000 0.819 289 E CB -0.311 29.387 29.700 -0.004 0.000 0.769 289 E HN 0.279 nan 8.360 nan 0.000 0.454 290 A N 1.637 124.449 122.820 -0.013 0.000 1.971 290 A HA -0.319 4.000 4.320 -0.002 0.000 0.222 290 A C 2.368 179.946 177.584 -0.011 0.000 1.182 290 A CA 2.347 54.374 52.037 -0.015 0.000 0.649 290 A CB -0.994 17.991 19.000 -0.025 0.000 0.818 290 A HN 0.347 nan 8.150 nan 0.000 0.458 291 A N 0.172 122.986 122.820 -0.010 0.000 1.841 291 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 291 A C 2.490 180.075 177.584 0.002 0.000 1.199 291 A CA 2.709 54.745 52.037 -0.002 0.000 0.621 291 A CB -1.254 17.750 19.000 0.005 0.000 0.835 291 A HN 1.276 nan 8.150 nan 0.000 0.445 292 S N -1.042 114.661 115.700 0.005 0.000 2.537 292 S HA -0.044 4.425 4.470 -0.002 0.000 0.240 292 S C 1.188 175.789 174.600 0.002 0.000 0.981 292 S CA 1.199 59.402 58.200 0.005 0.000 0.948 292 S CB -0.112 63.092 63.200 0.007 0.000 0.759 292 S HN 0.383 nan 8.310 nan 0.000 0.531 293 K N 0.818 121.218 120.400 -0.001 0.000 2.410 293 K HA 0.306 4.625 4.320 -0.002 0.000 0.200 293 K C 1.229 177.827 176.600 -0.003 0.000 1.023 293 K CA 0.453 56.739 56.287 -0.002 0.000 1.149 293 K CB -0.119 32.378 32.500 -0.004 0.000 0.859 293 K HN 0.560 nan 8.250 nan 0.000 0.514 294 G N 1.961 110.760 108.800 -0.002 0.000 2.132 294 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.234 294 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.234 294 G C -0.090 174.807 174.900 -0.004 0.000 0.989 294 G CA -0.169 44.929 45.100 -0.002 0.000 0.676 294 G HN 0.333 nan 8.290 nan 0.000 0.522 295 N N 0.303 119.000 118.700 -0.006 0.000 2.402 295 N HA 0.335 5.073 4.740 -0.002 0.000 0.252 295 N C 1.657 177.162 175.510 -0.008 0.000 1.118 295 N CA -0.346 52.699 53.050 -0.009 0.000 0.945 295 N CB 0.687 39.165 38.487 -0.014 0.000 1.147 295 N HN 0.222 nan 8.380 nan 0.000 0.495 296 R N 3.024 123.520 120.500 -0.006 0.000 2.113 296 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 296 R C 1.695 177.992 176.300 -0.006 0.000 1.129 296 R CA 1.643 57.741 56.100 -0.005 0.000 0.915 296 R CB -0.179 30.119 30.300 -0.004 0.000 0.837 296 R HN 0.554 nan 8.270 nan 0.000 0.430 297 K N 0.104 120.499 120.400 -0.008 0.000 2.127 297 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 297 K C 1.977 178.565 176.600 -0.019 0.000 1.047 297 K CA 1.685 57.965 56.287 -0.011 0.000 0.927 297 K CB -0.517 31.974 32.500 -0.014 0.000 0.716 297 K HN 0.302 nan 8.250 nan 0.000 0.450 298 A N 1.582 124.387 122.820 -0.024 0.000 1.873 298 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 298 A C 2.258 179.830 177.584 -0.021 0.000 1.186 298 A CA 1.793 53.808 52.037 -0.037 0.000 0.616 298 A CB -0.430 18.549 19.000 -0.036 0.000 0.823 298 A HN 0.338 nan 8.150 nan 0.000 0.442 299 E N -0.052 120.145 120.200 -0.005 0.000 2.058 299 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 299 E C 1.775 178.388 176.600 0.022 0.000 0.997 299 E CA 1.486 57.892 56.400 0.011 0.000 0.801 299 E CB -0.536 29.169 29.700 0.009 0.000 0.746 299 E HN 0.368 nan 8.360 nan 0.000 0.450 300 L N 0.309 121.540 121.223 0.013 0.000 2.079 300 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 300 L C 2.211 179.107 176.870 0.042 0.000 1.081 300 L CA 2.327 57.180 54.840 0.021 0.000 0.752 300 L CB -1.058 41.008 42.059 0.011 0.000 0.896 300 L HN 0.220 nan 8.230 nan 0.000 0.433 301 A N -0.984 121.850 122.820 0.023 0.000 1.969 301 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 301 A C 2.223 179.863 177.584 0.094 0.000 1.169 301 A CA 1.669 53.724 52.037 0.029 0.000 0.635 301 A CB -0.687 18.277 19.000 -0.060 0.000 0.810 301 A HN 0.502 nan 8.150 nan 0.000 0.445 302 L N -1.112 120.165 121.223 0.090 0.000 2.179 302 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 302 L C 2.475 179.496 176.870 0.252 0.000 1.096 302 L CA 1.139 56.094 54.840 0.192 0.000 0.779 302 L CB -0.484 41.657 42.059 0.136 0.000 0.922 302 L HN 0.440 nan 8.230 nan 0.000 0.443 303 E N 0.545 120.843 120.200 0.162 0.000 2.047 303 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 303 E C 2.290 179.010 176.600 0.200 0.000 0.987 303 E CA 1.133 57.619 56.400 0.144 0.000 0.799 303 E CB -0.019 29.717 29.700 0.059 0.000 0.752 303 E HN 0.428 nan 8.360 nan 0.000 0.449 304 I N 0.456 121.145 120.570 0.198 0.000 2.179 304 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 304 I C 2.293 178.598 176.117 0.314 0.000 1.088 304 I CA 1.001 62.449 61.300 0.245 0.000 1.357 304 I CB -0.251 37.865 38.000 0.194 0.000 1.051 304 I HN 0.111 nan 8.210 nan 0.000 0.409 305 F N 1.827 121.902 119.950 0.208 0.000 2.075 305 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 305 F C 2.480 178.417 175.800 0.227 0.000 1.113 305 F CA 1.584 59.731 58.000 0.245 0.000 1.218 305 F CB -0.396 38.813 39.000 0.348 0.000 0.984 305 F HN -0.016 nan 8.300 nan 0.000 0.472 306 A N -0.638 122.302 122.820 0.200 0.000 1.930 306 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 306 A C 2.117 179.736 177.584 0.059 0.000 1.175 306 A CA 1.547 53.623 52.037 0.065 0.000 0.627 306 A CB -1.675 17.447 19.000 0.204 0.000 0.815 306 A HN 0.642 nan 8.150 nan 0.000 0.443 307 Y N 0.968 121.276 120.300 0.012 0.000 2.097 307 Y HA -0.225 4.323 4.550 -0.002 0.000 0.282 307 Y C 2.220 178.113 175.900 -0.011 0.000 1.152 307 Y CA 2.251 60.357 58.100 0.010 0.000 1.136 307 Y CB -0.402 38.076 38.460 0.030 0.000 0.975 307 Y HN 0.274 nan 8.280 nan 0.000 0.498 308 K N -0.523 119.833 120.400 -0.075 0.000 2.020 308 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 308 K C 2.007 178.552 176.600 -0.092 0.000 1.050 308 K CA 2.057 58.264 56.287 -0.133 0.000 0.929 308 K CB -0.652 31.866 32.500 0.029 0.000 0.714 308 K HN 0.232 nan 8.250 nan 0.000 0.443 309 V N 2.022 121.837 119.914 -0.166 0.000 2.332 309 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 309 V C 2.425 178.487 176.094 -0.053 0.000 1.055 309 V CA 1.910 64.134 62.300 -0.127 0.000 1.038 309 V CB -0.524 31.159 31.823 -0.233 0.000 0.651 309 V HN 0.383 nan 8.190 nan 0.000 0.450 310 K N 0.403 120.757 120.400 -0.077 0.000 2.009 310 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 310 K C 2.264 178.779 176.600 -0.143 0.000 1.049 310 K CA 1.839 58.089 56.287 -0.063 0.000 0.929 310 K CB -0.215 32.266 32.500 -0.032 0.000 0.714 310 K HN 0.396 nan 8.250 nan 0.000 0.440 311 K N -0.362 119.863 120.400 -0.291 0.000 2.113 311 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 311 K C 2.057 178.451 176.600 -0.345 0.000 1.047 311 K CA 1.716 57.784 56.287 -0.366 0.000 0.928 311 K CB -0.250 31.930 32.500 -0.533 0.000 0.716 311 K HN 0.154 nan 8.250 nan 0.000 0.446 312 F N 0.956 120.724 119.950 -0.304 0.000 2.325 312 F HA -0.061 4.464 4.527 -0.002 0.000 0.299 312 F C 2.044 177.588 175.800 -0.426 0.000 1.090 312 F CA 0.815 58.551 58.000 -0.439 0.000 1.392 312 F CB -0.103 38.596 39.000 -0.501 0.000 1.053 312 F HN -0.045 nan 8.300 nan 0.000 0.521 313 I N -0.889 119.632 120.570 -0.082 0.000 2.315 313 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 313 I C 2.639 178.751 176.117 -0.008 0.000 1.117 313 I CA 1.447 62.724 61.300 -0.038 0.000 1.404 313 I CB -0.959 37.037 38.000 -0.006 0.000 1.071 313 I HN 0.163 nan 8.210 nan 0.000 0.419 314 G N -0.094 108.679 108.800 -0.044 0.000 2.430 314 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 314 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 314 G C 1.517 176.413 174.900 -0.007 0.000 1.146 314 G CA 0.345 45.430 45.100 -0.025 0.000 0.793 314 G HN 0.401 nan 8.290 nan 0.000 0.537 315 E N -0.540 119.626 120.200 -0.056 0.000 2.077 315 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 315 E C 1.678 178.435 176.600 0.262 0.000 0.989 315 E CA 0.806 57.209 56.400 0.004 0.000 0.800 315 E CB -0.145 29.445 29.700 -0.184 0.000 0.746 315 E HN 0.462 nan 8.360 nan 0.000 0.452 316 Y N 0.235 120.545 120.300 0.017 0.000 2.546 316 Y HA 0.132 4.681 4.550 -0.002 0.000 0.287 316 Y C 2.275 178.182 175.900 0.011 0.000 1.158 316 Y CA 0.199 58.317 58.100 0.030 0.000 1.307 316 Y CB -0.032 38.462 38.460 0.057 0.000 1.036 316 Y HN 0.030 nan 8.280 nan 0.000 0.532 317 S N -0.395 115.399 115.700 0.157 0.000 2.436 317 S HA -0.001 4.468 4.470 -0.002 0.000 0.228 317 S C 2.240 176.873 174.600 0.055 0.000 1.014 317 S CA 0.766 59.014 58.200 0.081 0.000 0.950 317 S CB -0.022 63.207 63.200 0.049 0.000 0.784 317 S HN 0.455 nan 8.310 nan 0.000 0.504 318 A N 0.781 123.636 122.820 0.058 0.000 1.935 318 A HA 0.129 4.447 4.320 -0.002 0.000 0.214 318 A C 2.192 179.791 177.584 0.026 0.000 1.178 318 A CA 0.670 52.726 52.037 0.031 0.000 0.640 318 A CB -0.584 18.430 19.000 0.024 0.000 0.825 318 A HN 0.306 nan 8.150 nan 0.000 0.447 319 V N 0.213 120.150 119.914 0.038 0.000 2.343 319 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 319 V C 2.168 178.253 176.094 -0.016 0.000 1.051 319 V CA 1.790 64.087 62.300 -0.006 0.000 1.036 319 V CB -0.576 31.197 31.823 -0.084 0.000 0.654 319 V HN 0.556 nan 8.190 nan 0.000 0.451 320 L N 0.357 121.577 121.223 -0.005 0.000 2.612 320 L HA 0.208 4.546 4.340 -0.002 0.000 0.230 320 L C 0.934 177.808 176.870 0.007 0.000 1.140 320 L CA 0.089 54.928 54.840 -0.003 0.000 0.896 320 L CB -0.622 41.441 42.059 0.007 0.000 1.065 320 L HN 0.492 nan 8.230 nan 0.000 0.447 321 N N 2.149 120.854 118.700 0.008 0.000 2.667 321 N HA -0.170 4.568 4.740 -0.002 0.000 0.263 321 N C 0.111 175.627 175.510 0.010 0.000 1.038 321 N CA 1.072 54.126 53.050 0.006 0.000 0.749 321 N CB -0.959 37.527 38.487 -0.001 0.000 0.892 321 N HN 0.597 nan 8.380 nan 0.000 0.546 322 G N -0.936 107.874 108.800 0.016 0.000 3.409 322 G HA2 0.424 4.383 3.960 -0.002 0.000 0.686 322 G HA3 0.424 4.383 3.960 -0.002 0.000 0.686 322 G C -0.171 174.741 174.900 0.020 0.000 1.017 322 G CA 0.156 45.265 45.100 0.016 0.000 0.854 322 G HN 1.221 nan 8.290 nan 0.000 0.508 323 A N 1.989 124.822 122.820 0.022 0.000 2.303 323 A HA 0.802 5.121 4.320 -0.002 0.000 0.317 323 A C 0.970 178.559 177.584 0.008 0.000 1.149 323 A CA 0.109 52.159 52.037 0.022 0.000 0.822 323 A CB 0.832 19.850 19.000 0.031 0.000 1.131 323 A HN 0.601 nan 8.150 nan 0.000 0.493 324 D N 0.384 120.791 120.400 0.011 0.000 2.240 324 D HA 0.305 4.944 4.640 -0.002 0.000 0.206 324 D C 0.636 176.907 176.300 -0.050 0.000 0.963 324 D CA 1.738 55.739 54.000 0.001 0.000 0.863 324 D CB 0.405 41.225 40.800 0.033 0.000 0.973 324 D HN 0.716 nan 8.370 nan 0.000 0.501 325 A N 0.019 122.806 122.820 -0.055 0.000 2.612 325 A HA 0.545 4.864 4.320 -0.002 0.000 0.293 325 A C -1.377 176.152 177.584 -0.092 0.000 1.075 325 A CA -0.576 51.356 52.037 -0.175 0.000 0.680 325 A CB 1.687 20.497 19.000 -0.316 0.000 1.279 325 A HN -0.113 nan 8.150 nan 0.000 0.411 326 V N 1.016 120.853 119.914 -0.129 0.000 2.495 326 V HA 0.600 4.719 4.120 -0.002 0.000 0.298 326 V C -0.416 175.653 176.094 -0.042 0.000 1.031 326 V CA -0.578 61.679 62.300 -0.072 0.000 0.871 326 V CB 1.518 33.318 31.823 -0.039 0.000 0.988 326 V HN 0.726 nan 8.190 nan 0.000 0.432 327 V N 4.738 124.618 119.914 -0.056 0.000 2.513 327 V HA 0.561 4.679 4.120 -0.002 0.000 0.299 327 V C -0.885 175.113 176.094 -0.161 0.000 1.035 327 V CA -0.510 61.820 62.300 0.050 0.000 0.889 327 V CB 1.790 33.695 31.823 0.137 0.000 0.988 327 V HN 0.685 nan 8.190 nan 0.000 0.440 328 F N 2.425 122.439 119.950 0.107 0.000 2.477 328 F HA 0.679 5.205 4.527 -0.002 0.000 0.335 328 F C 0.403 176.230 175.800 0.045 0.000 1.130 328 F CA -0.087 57.953 58.000 0.067 0.000 0.948 328 F CB 2.181 41.211 39.000 0.049 0.000 1.154 328 F HN 0.535 nan 8.300 nan 0.000 0.439 329 T N 2.050 116.681 114.554 0.129 0.000 2.716 329 T HA 0.842 5.190 4.350 -0.002 0.000 0.286 329 T C -0.666 173.959 174.700 -0.125 0.000 1.052 329 T CA 0.147 62.269 62.100 0.036 0.000 1.024 329 T CB 1.209 70.105 68.868 0.046 0.000 1.349 329 T HN 1.469 nan 8.240 nan 0.000 0.525 330 A N -0.828 121.862 122.820 -0.216 0.000 4.772 330 A HA 0.128 4.447 4.320 -0.002 0.000 0.553 330 A C 1.359 178.810 177.584 -0.221 0.000 1.107 330 A CA 0.871 52.672 52.037 -0.393 0.000 0.419 330 A CB -1.906 16.485 19.000 -1.016 0.000 3.151 330 A HN 2.011 nan 8.150 nan 0.000 0.491 331 G N -0.581 108.094 108.800 -0.209 0.000 2.599 331 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.219 331 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.219 331 G C 1.406 176.231 174.900 -0.126 0.000 1.193 331 G CA 1.943 46.961 45.100 -0.137 0.000 0.778 331 G HN 1.162 nan 8.290 nan 0.000 0.589 332 I N 1.075 121.537 120.570 -0.180 0.000 2.286 332 I HA -0.008 4.161 4.170 -0.002 0.000 0.245 332 I C 3.061 179.143 176.117 -0.060 0.000 1.104 332 I CA 0.926 62.124 61.300 -0.169 0.000 1.397 332 I CB -0.497 37.300 38.000 -0.339 0.000 1.072 332 I HN 0.251 nan 8.210 nan 0.000 0.417 333 G N 0.287 109.077 108.800 -0.016 0.000 2.443 333 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 333 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 333 G C 1.533 176.474 174.900 0.068 0.000 1.131 333 G CA 0.472 45.638 45.100 0.110 0.000 0.775 333 G HN 0.422 nan 8.290 nan 0.000 0.547 334 E N 0.236 120.441 120.200 0.008 0.000 2.166 334 E HA 0.024 4.373 4.350 -0.002 0.000 0.192 334 E C 1.383 177.980 176.600 -0.006 0.000 0.967 334 E CA 0.387 56.794 56.400 0.011 0.000 0.840 334 E CB 0.176 29.872 29.700 -0.006 0.000 0.795 334 E HN 0.320 nan 8.360 nan 0.000 0.470 335 N N 0.030 118.717 118.700 -0.023 0.000 2.184 335 N HA 0.015 4.754 4.740 -0.002 0.000 0.206 335 N C -0.153 175.343 175.510 -0.024 0.000 1.151 335 N CA 0.151 53.188 53.050 -0.022 0.000 0.878 335 N CB 1.393 39.867 38.487 -0.023 0.000 1.014 335 N HN -0.156 nan 8.380 nan 0.000 0.512 336 S N 0.733 116.413 115.700 -0.032 0.000 2.505 336 S HA 0.517 4.985 4.470 -0.002 0.000 0.280 336 S C 0.842 175.415 174.600 -0.045 0.000 1.197 336 S CA -0.614 57.570 58.200 -0.027 0.000 1.138 336 S CB 0.375 63.564 63.200 -0.017 0.000 1.010 336 S HN 0.282 nan 8.310 nan 0.000 0.480 337 A N 3.236 126.033 122.820 -0.038 0.000 2.209 337 A HA 0.079 4.398 4.320 -0.002 0.000 0.212 337 A C 2.159 179.720 177.584 -0.038 0.000 1.158 337 A CA 1.261 53.268 52.037 -0.050 0.000 0.742 337 A CB -0.449 18.532 19.000 -0.032 0.000 0.790 337 A HN 0.725 nan 8.150 nan 0.000 0.472 338 S N -0.150 115.542 115.700 -0.014 0.000 2.341 338 S HA -0.021 4.447 4.470 -0.002 0.000 0.216 338 S C 1.876 176.489 174.600 0.023 0.000 1.034 338 S CA 1.091 59.297 58.200 0.009 0.000 0.964 338 S CB -0.385 62.831 63.200 0.026 0.000 0.882 338 S HN 0.486 nan 8.310 nan 0.000 0.469 339 I N 1.435 122.031 120.570 0.044 0.000 2.252 339 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 339 I C 2.792 178.920 176.117 0.018 0.000 1.102 339 I CA 1.024 62.384 61.300 0.100 0.000 1.385 339 I CB -0.396 37.712 38.000 0.180 0.000 1.064 339 I HN 0.271 nan 8.210 nan 0.000 0.414 340 R N 0.621 121.053 120.500 -0.113 0.000 2.127 340 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 340 R C 2.316 178.496 176.300 -0.200 0.000 1.134 340 R CA 0.981 56.880 56.100 -0.336 0.000 0.975 340 R CB -0.280 29.739 30.300 -0.467 0.000 0.865 340 R HN 0.269 nan 8.270 nan 0.000 0.447 341 K N 1.158 121.502 120.400 -0.093 0.000 2.062 341 K HA -0.082 4.236 4.320 -0.002 0.000 0.205 341 K C 2.002 178.601 176.600 -0.003 0.000 1.051 341 K CA 1.182 57.442 56.287 -0.044 0.000 0.941 341 K CB 0.023 32.511 32.500 -0.021 0.000 0.719 341 K HN 0.100 nan 8.250 nan 0.000 0.440 342 R N 0.272 120.789 120.500 0.029 0.000 2.105 342 R HA -0.049 4.290 4.340 -0.002 0.000 0.239 342 R C 2.437 178.781 176.300 0.074 0.000 1.135 342 R CA 1.433 57.574 56.100 0.068 0.000 0.967 342 R CB -0.253 30.115 30.300 0.114 0.000 0.861 342 R HN 0.205 nan 8.270 nan 0.000 0.442 343 I N 0.367 120.973 120.570 0.059 0.000 2.193 343 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 343 I C 1.913 178.075 176.117 0.075 0.000 1.084 343 I CA 1.285 62.630 61.300 0.076 0.000 1.365 343 I CB -0.110 37.950 38.000 0.101 0.000 1.064 343 I HN 0.127 nan 8.210 nan 0.000 0.410 344 L N -0.196 121.048 121.223 0.035 0.000 2.418 344 L HA 0.024 4.363 4.340 -0.002 0.000 0.218 344 L C 0.855 177.746 176.870 0.035 0.000 1.125 344 L CA 0.181 55.048 54.840 0.045 0.000 0.835 344 L CB -0.631 41.434 42.059 0.010 0.000 0.953 344 L HN 0.134 nan 8.230 nan 0.000 0.454 345 T N 0.532 115.104 114.554 0.030 0.000 2.930 345 T HA 0.302 4.651 4.350 -0.002 0.000 0.306 345 T C 1.033 175.757 174.700 0.039 0.000 1.045 345 T CA 0.747 62.865 62.100 0.030 0.000 1.134 345 T CB 0.916 69.801 68.868 0.028 0.000 0.961 345 T HN 0.525 nan 8.240 nan 0.000 0.545 346 G N 2.299 111.118 108.800 0.032 0.000 2.182 346 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.248 346 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.248 346 G C 0.350 175.270 174.900 0.034 0.000 1.042 346 G CA -0.108 45.012 45.100 0.034 0.000 0.775 346 G HN 0.707 nan 8.290 nan 0.000 0.501 347 L N 0.323 121.564 121.223 0.030 0.000 3.184 347 L HA 0.199 4.538 4.340 -0.002 0.000 0.283 347 L C 1.867 178.749 176.870 0.020 0.000 1.218 347 L CA 0.386 55.242 54.840 0.027 0.000 1.028 347 L CB 0.159 42.239 42.059 0.034 0.000 1.400 347 L HN 0.378 nan 8.230 nan 0.000 0.591 348 D N 0.219 120.629 120.400 0.018 0.000 2.263 348 D HA -0.148 4.491 4.640 -0.002 0.000 0.208 348 D C 1.793 178.100 176.300 0.012 0.000 0.971 348 D CA 1.219 55.227 54.000 0.013 0.000 0.867 348 D CB 0.065 40.872 40.800 0.012 0.000 0.929 348 D HN 0.301 nan 8.370 nan 0.000 0.492 349 G N 1.803 110.611 108.800 0.013 0.000 2.448 349 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.219 349 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.219 349 G C 1.721 176.626 174.900 0.009 0.000 1.127 349 G CA 0.764 45.870 45.100 0.011 0.000 0.766 349 G HN 0.552 nan 8.290 nan 0.000 0.552 350 I N -3.521 117.055 120.570 0.010 0.000 3.877 350 I HA 0.551 4.720 4.170 -0.002 0.000 0.332 350 I C 1.175 177.297 176.117 0.008 0.000 1.525 350 I CA 0.014 61.320 61.300 0.009 0.000 1.146 350 I CB 0.149 38.155 38.000 0.010 0.000 1.137 350 I HN 0.108 nan 8.210 nan 0.000 0.424 351 G N 2.241 111.045 108.800 0.007 0.000 2.147 351 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.244 351 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.244 351 G C -0.120 174.781 174.900 0.002 0.000 1.005 351 G CA 0.068 45.171 45.100 0.004 0.000 0.713 351 G HN 0.506 nan 8.290 nan 0.000 0.515 352 I N 0.483 121.057 120.570 0.008 0.000 2.378 352 I HA 0.526 4.695 4.170 -0.002 0.000 0.291 352 I C 0.151 176.276 176.117 0.013 0.000 0.992 352 I CA -0.585 60.722 61.300 0.011 0.000 1.154 352 I CB 1.595 39.611 38.000 0.027 0.000 1.315 352 I HN -0.079 nan 8.210 nan 0.000 0.448 353 K N 7.015 127.419 120.400 0.007 0.000 2.508 353 K HA 0.702 5.021 4.320 -0.002 0.000 0.260 353 K C -1.288 175.316 176.600 0.006 0.000 0.949 353 K CA -0.818 55.474 56.287 0.008 0.000 0.834 353 K CB 3.412 35.916 32.500 0.007 0.000 1.365 353 K HN 0.536 nan 8.250 nan 0.000 0.437 354 I N -2.292 118.281 120.570 0.005 0.000 2.769 354 I HA 0.379 4.548 4.170 -0.002 0.000 0.298 354 I C -0.725 175.394 176.117 0.003 0.000 1.128 354 I CA -0.698 60.603 61.300 0.002 0.000 1.031 354 I CB 2.141 40.134 38.000 -0.011 0.000 1.235 354 I HN 0.343 nan 8.210 nan 0.000 0.423 355 D N 4.420 124.825 120.400 0.007 0.000 2.380 355 D HA 0.084 4.723 4.640 -0.002 0.000 0.230 355 D C 0.395 176.698 176.300 0.004 0.000 1.154 355 D CA 0.085 54.090 54.000 0.009 0.000 0.859 355 D CB 1.069 41.879 40.800 0.017 0.000 1.045 355 D HN 0.643 nan 8.370 nan 0.000 0.495 356 D N 2.834 123.234 120.400 0.001 0.000 2.149 356 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 356 D C 1.349 177.649 176.300 -0.000 0.000 1.001 356 D CA 1.135 55.134 54.000 -0.002 0.000 0.849 356 D CB 0.554 41.353 40.800 -0.001 0.000 0.939 356 D HN 0.570 nan 8.370 nan 0.000 0.449 357 E N 0.699 120.902 120.200 0.004 0.000 2.072 357 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 357 E C 2.018 178.622 176.600 0.008 0.000 0.985 357 E CA 0.739 57.142 56.400 0.006 0.000 0.801 357 E CB -0.146 29.558 29.700 0.008 0.000 0.750 357 E HN 0.343 nan 8.360 nan 0.000 0.452 358 K N 0.636 121.043 120.400 0.012 0.000 2.366 358 K HA -0.052 4.267 4.320 -0.002 0.000 0.198 358 K C 1.675 178.283 176.600 0.014 0.000 1.044 358 K CA 0.591 56.889 56.287 0.018 0.000 0.973 358 K CB -0.027 32.490 32.500 0.029 0.000 0.767 358 K HN -0.056 nan 8.250 nan 0.000 0.475 359 N N 1.392 120.094 118.700 0.002 0.000 2.467 359 N HA -0.058 4.680 4.740 -0.002 0.000 0.184 359 N C 0.790 176.291 175.510 -0.014 0.000 1.106 359 N CA 0.689 53.731 53.050 -0.012 0.000 0.892 359 N CB 0.294 38.763 38.487 -0.030 0.000 0.969 359 N HN 0.103 nan 8.380 nan 0.000 0.454 360 K N -0.290 120.107 120.400 -0.005 0.000 2.296 360 K HA 0.075 4.393 4.320 -0.002 0.000 0.200 360 K C 0.274 176.872 176.600 -0.002 0.000 1.048 360 K CA 0.311 56.595 56.287 -0.005 0.000 0.966 360 K CB 0.313 32.812 32.500 -0.002 0.000 0.754 360 K HN 0.223 nan 8.250 nan 0.000 0.466 361 I N 2.776 123.348 120.570 0.003 0.000 2.618 361 I HA -0.045 4.124 4.170 -0.002 0.000 0.284 361 I C 0.462 176.582 176.117 0.005 0.000 1.146 361 I CA 0.143 61.447 61.300 0.006 0.000 1.425 361 I CB 0.321 38.329 38.000 0.013 0.000 1.383 361 I HN 0.038 nan 8.210 nan 0.000 0.562 362 R N 3.881 124.383 120.500 0.003 0.000 2.598 362 R HA 0.443 4.782 4.340 -0.002 0.000 0.279 362 R C 0.156 176.459 176.300 0.005 0.000 0.984 362 R CA -0.654 55.447 56.100 0.001 0.000 0.999 362 R CB 1.536 31.833 30.300 -0.004 0.000 1.114 362 R HN 0.887 nan 8.270 nan 0.000 0.493 363 G N 2.344 111.148 108.800 0.007 0.000 2.186 363 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.229 363 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.229 363 G C -0.309 174.600 174.900 0.016 0.000 0.553 363 G CA 0.792 45.898 45.100 0.010 0.000 1.032 363 G HN 0.613 nan 8.290 nan 0.000 0.354 364 Q N 0.725 120.541 119.800 0.027 0.000 2.872 364 Q HA 0.112 4.450 4.340 -0.002 0.000 0.221 364 Q C -0.545 175.475 176.000 0.032 0.000 0.998 364 Q CA -0.722 55.096 55.803 0.025 0.000 1.078 364 Q CB 0.687 29.436 28.738 0.018 0.000 1.890 364 Q HN 0.583 nan 8.270 nan 0.000 0.512 365 E N 3.853 124.064 120.200 0.019 0.000 2.415 365 E HA 0.262 4.610 4.350 -0.002 0.000 0.260 365 E C -0.230 176.375 176.600 0.008 0.000 1.016 365 E CA 0.563 56.965 56.400 0.003 0.000 0.924 365 E CB 0.748 30.421 29.700 -0.044 0.000 0.961 365 E HN 0.480 nan 8.360 nan 0.000 0.459 366 I N 1.746 122.345 120.570 0.050 0.000 2.800 366 I HA 0.058 4.227 4.170 -0.002 0.000 0.294 366 I C -1.783 174.452 176.117 0.197 0.000 1.538 366 I CA -0.698 60.651 61.300 0.081 0.000 1.010 366 I CB 2.425 40.465 38.000 0.067 0.000 1.381 366 I HN 0.281 nan 8.210 nan 0.000 0.462 367 D N 6.936 127.477 120.400 0.236 0.000 2.411 367 D HA 0.288 4.926 4.640 -0.002 0.000 0.225 367 D C 0.967 177.371 176.300 0.172 0.000 1.156 367 D CA -0.324 53.888 54.000 0.353 0.000 0.874 367 D CB 0.830 41.862 40.800 0.388 0.000 1.034 367 D HN 0.525 nan 8.370 nan 0.000 0.502 368 I N 1.073 121.724 120.570 0.134 0.000 3.428 368 I HA 0.055 4.224 4.170 -0.002 0.000 0.286 368 I C 0.868 177.010 176.117 0.042 0.000 1.287 368 I CA -0.400 60.941 61.300 0.069 0.000 1.396 368 I CB -0.197 37.829 38.000 0.043 0.000 1.062 368 I HN 0.137 nan 8.210 nan 0.000 0.471 369 S N 1.656 117.378 115.700 0.038 0.000 2.617 369 S HA 0.282 4.750 4.470 -0.002 0.000 0.259 369 S C 0.685 175.298 174.600 0.020 0.000 1.301 369 S CA -0.030 58.177 58.200 0.012 0.000 0.984 369 S CB 0.542 63.729 63.200 -0.022 0.000 0.954 369 S HN 0.482 nan 8.310 nan 0.000 0.572 370 T N -1.673 112.889 114.554 0.013 0.000 2.849 370 T HA 0.421 4.770 4.350 -0.002 0.000 0.284 370 T C -1.616 173.095 174.700 0.018 0.000 1.004 370 T CA -1.611 60.499 62.100 0.016 0.000 1.021 370 T CB 0.752 69.627 68.868 0.012 0.000 1.013 370 T HN 0.553 nan 8.240 nan 0.000 0.527 371 P HA -0.032 nan 4.420 nan 0.000 0.225 371 P C 0.830 178.141 177.300 0.018 0.000 1.156 371 P CA 0.901 64.015 63.100 0.024 0.000 0.787 371 P CB 0.099 31.814 31.700 0.025 0.000 0.802 372 D N -0.255 120.153 120.400 0.014 0.000 2.348 372 D HA 0.048 4.687 4.640 -0.002 0.000 0.211 372 D C 0.728 177.033 176.300 0.008 0.000 0.998 372 D CA -0.101 53.905 54.000 0.011 0.000 0.873 372 D CB -0.337 40.469 40.800 0.010 0.000 0.925 372 D HN 0.002 nan 8.370 nan 0.000 0.524 373 A N 1.244 124.067 122.820 0.005 0.000 2.477 373 A HA 0.102 4.421 4.320 -0.002 0.000 0.246 373 A C 1.262 178.843 177.584 -0.005 0.000 1.078 373 A CA -0.236 51.800 52.037 -0.001 0.000 0.770 373 A CB 0.650 19.646 19.000 -0.007 0.000 1.011 373 A HN 0.116 nan 8.150 nan 0.000 0.494 374 K N 1.540 121.937 120.400 -0.006 0.000 2.228 374 K HA 0.079 4.398 4.320 -0.002 0.000 0.202 374 K C -0.083 176.505 176.600 -0.019 0.000 1.051 374 K CA 0.799 57.082 56.287 -0.006 0.000 0.960 374 K CB 0.059 32.558 32.500 -0.001 0.000 0.743 374 K HN 0.513 nan 8.250 nan 0.000 0.458 375 V N 3.590 123.485 119.914 -0.031 0.000 2.370 375 V HA 0.285 4.403 4.120 -0.002 0.000 0.283 375 V C -0.206 175.817 176.094 -0.119 0.000 1.023 375 V CA -1.001 61.263 62.300 -0.060 0.000 0.857 375 V CB 1.299 33.098 31.823 -0.041 0.000 0.985 375 V HN 0.180 nan 8.190 nan 0.000 0.443 376 R N 3.187 123.557 120.500 -0.216 0.000 2.543 376 R HA 0.421 4.760 4.340 -0.002 0.000 0.277 376 R C -0.728 175.241 176.300 -0.551 0.000 1.074 376 R CA -0.307 55.538 56.100 -0.424 0.000 1.076 376 R CB 1.229 31.118 30.300 -0.686 0.000 0.993 376 R HN 0.470 nan 8.270 nan 0.000 0.459 377 V N 5.400 125.061 119.914 -0.421 0.000 2.325 377 V HA 0.290 4.409 4.120 -0.002 0.000 0.280 377 V C -0.687 175.366 176.094 -0.069 0.000 1.016 377 V CA -0.587 61.598 62.300 -0.191 0.000 0.818 377 V CB 0.468 32.301 31.823 0.017 0.000 1.019 377 V HN 0.433 nan 8.190 nan 0.000 0.434 378 F N 3.239 123.271 119.950 0.136 0.000 2.397 378 F HA 0.617 5.143 4.527 -0.002 0.000 0.331 378 F C 0.305 176.197 175.800 0.153 0.000 1.090 378 F CA -1.319 56.748 58.000 0.112 0.000 1.065 378 F CB 1.597 40.642 39.000 0.075 0.000 1.184 378 F HN 0.106 nan 8.300 nan 0.000 0.499 379 V N 4.604 124.713 119.914 0.326 0.000 2.313 379 V HA 0.401 4.520 4.120 -0.002 0.000 0.278 379 V C -0.219 175.973 176.094 0.163 0.000 1.017 379 V CA -0.474 61.961 62.300 0.226 0.000 0.823 379 V CB 0.876 32.785 31.823 0.144 0.000 1.010 379 V HN 0.522 nan 8.190 nan 0.000 0.443 380 I N 7.382 128.047 120.570 0.158 0.000 2.410 380 I HA 0.394 4.563 4.170 -0.002 0.000 0.286 380 I C -2.564 173.617 176.117 0.108 0.000 1.009 380 I CA -2.082 59.280 61.300 0.103 0.000 1.111 380 I CB 2.615 40.661 38.000 0.077 0.000 1.262 380 I HN 0.382 nan 8.210 nan 0.000 0.443 381 P HA 0.035 nan 4.420 nan 0.000 0.271 381 P C -0.287 177.101 177.300 0.148 0.000 1.216 381 P CA -0.025 63.126 63.100 0.084 0.000 0.776 381 P CB 0.691 32.427 31.700 0.061 0.000 0.881 382 T N 2.506 117.115 114.554 0.093 0.000 2.799 382 T HA 0.248 4.597 4.350 -0.002 0.000 0.286 382 T C -0.157 174.475 174.700 -0.114 0.000 0.973 382 T CA -0.582 61.569 62.100 0.085 0.000 1.035 382 T CB -0.296 68.605 68.868 0.056 0.000 0.932 382 T HN 0.177 nan 8.240 nan 0.000 0.469 383 N N 4.078 122.510 118.700 -0.446 0.000 2.707 383 N HA 0.156 4.895 4.740 -0.002 0.000 0.235 383 N C 0.744 175.931 175.510 -0.537 0.000 1.028 383 N CA -0.324 52.459 53.050 -0.445 0.000 0.906 383 N CB 1.464 39.711 38.487 -0.399 0.000 1.131 383 N HN 0.743 nan 8.380 nan 0.000 0.509 384 E N 2.436 122.458 120.200 -0.297 0.000 2.070 384 E HA -0.196 4.152 4.350 -0.002 0.000 0.197 384 E C 0.712 177.195 176.600 -0.195 0.000 1.004 384 E CA 1.779 58.044 56.400 -0.223 0.000 0.805 384 E CB 0.329 29.956 29.700 -0.123 0.000 0.744 384 E HN 0.553 nan 8.360 nan 0.000 0.451 385 E N -0.310 119.794 120.200 -0.160 0.000 2.106 385 E HA -0.108 4.240 4.350 -0.002 0.000 0.192 385 E C 1.873 178.407 176.600 -0.109 0.000 0.984 385 E CA 0.803 57.137 56.400 -0.111 0.000 0.806 385 E CB -0.357 29.292 29.700 -0.085 0.000 0.750 385 E HN 0.246 nan 8.360 nan 0.000 0.458 386 L N 0.127 121.257 121.223 -0.155 0.000 2.156 386 L HA 0.104 4.442 4.340 -0.002 0.000 0.208 386 L C 1.937 178.746 176.870 -0.103 0.000 1.095 386 L CA 1.579 56.358 54.840 -0.100 0.000 0.770 386 L CB -0.688 41.330 42.059 -0.069 0.000 0.914 386 L HN 0.088 nan 8.230 nan 0.000 0.439 387 A N -0.069 122.592 122.820 -0.266 0.000 1.902 387 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 387 A C 2.207 179.757 177.584 -0.057 0.000 1.181 387 A CA 2.118 54.062 52.037 -0.155 0.000 0.623 387 A CB -0.830 17.997 19.000 -0.288 0.000 0.818 387 A HN 0.486 nan 8.150 nan 0.000 0.443 388 I N -0.409 120.113 120.570 -0.080 0.000 2.676 388 I HA -0.159 4.010 4.170 -0.002 0.000 0.259 388 I C 2.755 178.858 176.117 -0.024 0.000 1.194 388 I CA 0.693 61.963 61.300 -0.049 0.000 1.473 388 I CB -0.169 37.798 38.000 -0.054 0.000 1.096 388 I HN 0.346 nan 8.210 nan 0.000 0.443 389 A N 1.112 123.921 122.820 -0.019 0.000 1.872 389 A HA -0.131 4.187 4.320 -0.002 0.000 0.214 389 A C 2.406 179.999 177.584 0.015 0.000 1.187 389 A CA 1.091 53.130 52.037 0.003 0.000 0.614 389 A CB -0.418 18.586 19.000 0.007 0.000 0.826 389 A HN 0.237 nan 8.150 nan 0.000 0.442 390 R N -0.404 120.113 120.500 0.029 0.000 2.080 390 R HA -0.139 4.200 4.340 -0.002 0.000 0.236 390 R C 2.208 178.524 176.300 0.028 0.000 1.137 390 R CA 1.505 57.630 56.100 0.042 0.000 0.943 390 R CB -0.386 29.960 30.300 0.076 0.000 0.846 390 R HN 0.464 nan 8.270 nan 0.000 0.431 391 E N 0.142 120.354 120.200 0.020 0.000 2.049 391 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 391 E C 2.081 178.685 176.600 0.008 0.000 1.007 391 E CA 1.871 58.279 56.400 0.012 0.000 0.809 391 E CB -0.383 29.315 29.700 -0.003 0.000 0.749 391 E HN 0.332 nan 8.360 nan 0.000 0.450 392 T N 1.265 115.818 114.554 -0.002 0.000 2.759 392 T HA -0.168 4.180 4.350 -0.002 0.000 0.269 392 T C 1.877 176.581 174.700 0.007 0.000 1.042 392 T CA 1.584 63.681 62.100 -0.004 0.000 1.140 392 T CB -0.054 68.811 68.868 -0.004 0.000 0.864 392 T HN 0.169 nan 8.240 nan 0.000 0.455 393 K N 1.059 121.467 120.400 0.013 0.000 1.985 393 K HA -0.151 4.167 4.320 -0.002 0.000 0.210 393 K C 2.249 178.860 176.600 0.018 0.000 1.047 393 K CA 1.590 57.886 56.287 0.016 0.000 0.932 393 K CB -0.109 32.403 32.500 0.019 0.000 0.716 393 K HN 0.380 nan 8.250 nan 0.000 0.439 394 E N 0.372 120.585 120.200 0.021 0.000 2.097 394 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 394 E C 1.946 178.562 176.600 0.026 0.000 1.000 394 E CA 1.274 57.689 56.400 0.025 0.000 0.804 394 E CB -0.068 29.651 29.700 0.031 0.000 0.740 394 E HN 0.334 nan 8.360 nan 0.000 0.454 395 I N 0.545 121.131 120.570 0.026 0.000 2.493 395 I HA -0.151 4.018 4.170 -0.002 0.000 0.254 395 I C 2.211 178.341 176.117 0.023 0.000 1.160 395 I CA 0.862 62.180 61.300 0.029 0.000 1.445 395 I CB -0.764 37.252 38.000 0.028 0.000 1.086 395 I HN 0.005 nan 8.210 nan 0.000 0.433 396 V N 0.749 120.674 119.914 0.017 0.000 2.719 396 V HA -0.139 3.980 4.120 -0.002 0.000 0.252 396 V C 2.275 178.378 176.094 0.015 0.000 1.065 396 V CA 1.085 63.394 62.300 0.015 0.000 1.086 396 V CB -0.436 31.394 31.823 0.012 0.000 0.700 396 V HN 0.407 nan 8.190 nan 0.000 0.467 397 E N 0.641 120.851 120.200 0.017 0.000 2.005 397 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 397 E C 1.423 178.033 176.600 0.017 0.000 0.987 397 E CA 1.346 57.756 56.400 0.016 0.000 0.814 397 E CB -0.433 29.277 29.700 0.017 0.000 0.772 397 E HN 0.700 nan 8.360 nan 0.000 0.453 398 T N 0.000 114.566 114.554 0.020 0.000 3.816 398 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 398 T CA 0.000 62.113 62.100 0.022 0.000 1.349 398 T CB 0.000 68.884 68.868 0.026 0.000 0.612 398 T HN 0.000 nan 8.240 nan 0.000 0.658