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 2vo7_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.635 174.600 0.058 0.000 1.055 14 S CA 0.000 58.218 58.200 0.030 0.000 1.107 14 S CB 0.000 63.217 63.200 0.029 0.000 0.593 15 V N 4.206 124.140 119.914 0.034 0.000 2.358 15 V HA -0.077 4.384 4.120 0.567 0.000 0.246 15 V C 2.605 178.781 176.094 0.138 0.000 1.047 15 V CA 1.884 64.228 62.300 0.073 0.000 1.035 15 V CB -0.547 31.278 31.823 0.003 0.000 0.658 15 V HN 0.854 nan 8.190 nan 0.000 0.452 16 K N -0.104 120.338 120.400 0.069 0.000 2.077 16 K HA -0.302 4.359 4.320 0.567 0.000 0.213 16 K C 2.140 178.778 176.600 0.064 0.000 1.051 16 K CA 2.426 58.745 56.287 0.053 0.000 0.929 16 K CB -0.153 32.362 32.500 0.024 0.000 0.715 16 K HN 0.609 nan 8.250 nan 0.000 0.451 17 E N -0.631 119.616 120.200 0.078 0.000 2.076 17 E HA -0.137 4.554 4.350 0.567 0.000 0.190 17 E C 1.802 178.456 176.600 0.089 0.000 0.979 17 E CA 0.671 57.110 56.400 0.066 0.000 0.807 17 E CB -0.195 29.541 29.700 0.059 0.000 0.761 17 E HN 0.246 nan 8.360 nan 0.000 0.454 18 F N 1.858 121.811 119.950 0.005 0.000 2.087 18 F HA -0.266 4.597 4.527 0.559 0.000 0.299 18 F C 1.839 177.672 175.800 0.056 0.000 1.100 18 F CA 1.546 59.557 58.000 0.019 0.000 1.226 18 F CB -0.186 38.804 39.000 -0.017 0.000 0.983 18 F HN -0.080 nan 8.300 nan 0.000 0.479 19 L N -0.137 121.105 121.223 0.032 0.000 2.056 19 L HA -0.156 4.525 4.340 0.567 0.000 0.207 19 L C 2.869 179.665 176.870 -0.123 0.000 1.078 19 L CA 1.013 55.810 54.840 -0.072 0.000 0.749 19 L CB -1.267 40.834 42.059 0.071 0.000 0.901 19 L HN 0.289 nan 8.230 nan 0.000 0.433 20 A N 0.507 123.290 122.820 -0.062 0.000 1.884 20 A HA -0.306 4.354 4.320 0.567 0.000 0.219 20 A C 2.327 179.870 177.584 -0.067 0.000 1.197 20 A CA 2.326 54.332 52.037 -0.053 0.000 0.637 20 A CB -0.489 18.499 19.000 -0.020 0.000 0.827 20 A HN 0.312 nan 8.150 nan 0.000 0.450 21 K N -0.593 119.753 120.400 -0.089 0.000 2.057 21 K HA 0.042 4.702 4.320 0.567 0.000 0.206 21 K C 2.283 178.817 176.600 -0.110 0.000 1.050 21 K CA 1.072 57.308 56.287 -0.084 0.000 0.935 21 K CB -0.353 32.098 32.500 -0.082 0.000 0.715 21 K HN 0.456 nan 8.250 nan 0.000 0.439 22 A N 1.484 124.167 122.820 -0.228 0.000 1.948 22 A HA -0.267 4.393 4.320 0.567 0.000 0.220 22 A C 2.026 179.598 177.584 -0.021 0.000 1.177 22 A CA 1.887 53.837 52.037 -0.145 0.000 0.636 22 A CB -0.402 18.467 19.000 -0.218 0.000 0.815 22 A HN 0.233 nan 8.150 nan 0.000 0.449 23 K N -0.340 120.020 120.400 -0.067 0.000 2.097 23 K HA -0.143 4.517 4.320 0.567 0.000 0.205 23 K C 1.904 178.553 176.600 0.082 0.000 1.050 23 K CA 1.461 57.740 56.287 -0.013 0.000 0.938 23 K CB -0.133 32.325 32.500 -0.068 0.000 0.718 23 K HN 0.654 nan 8.250 nan 0.000 0.442 24 E N 0.521 120.744 120.200 0.038 0.000 2.077 24 E HA -0.192 4.498 4.350 0.567 0.000 0.193 24 E C 1.624 178.263 176.600 0.067 0.000 0.989 24 E CA 1.369 57.797 56.400 0.046 0.000 0.800 24 E CB -0.039 29.674 29.700 0.021 0.000 0.746 24 E HN 0.334 nan 8.360 nan 0.000 0.452 25 D N 0.491 120.934 120.400 0.072 0.000 2.092 25 D HA -0.186 4.794 4.640 0.567 0.000 0.193 25 D C 1.701 178.081 176.300 0.132 0.000 0.994 25 D CA 0.904 54.957 54.000 0.089 0.000 0.828 25 D CB -0.459 40.399 40.800 0.096 0.000 0.963 25 D HN 0.103 nan 8.370 nan 0.000 0.450 26 F N 1.322 121.289 119.950 0.029 0.000 2.102 26 F HA -0.134 4.733 4.527 0.567 0.000 0.298 26 F C 2.176 178.022 175.800 0.077 0.000 1.105 26 F CA 1.179 59.204 58.000 0.042 0.000 1.239 26 F CB -0.371 38.609 39.000 -0.033 0.000 0.991 26 F HN -0.115 nan 8.300 nan 0.000 0.474 27 L N 0.177 121.442 121.223 0.070 0.000 2.131 27 L HA -0.231 4.450 4.340 0.567 0.000 0.210 27 L C 2.414 179.277 176.870 -0.013 0.000 1.092 27 L CA 1.500 56.337 54.840 -0.005 0.000 0.759 27 L CB -0.669 41.451 42.059 0.100 0.000 0.903 27 L HN 0.132 nan 8.230 nan 0.000 0.435 28 K N 0.116 120.512 120.400 -0.007 0.000 2.057 28 K HA -0.166 4.494 4.320 0.567 0.000 0.207 28 K C 2.115 178.688 176.600 -0.045 0.000 1.049 28 K CA 1.275 57.556 56.287 -0.010 0.000 0.931 28 K CB -0.022 32.479 32.500 0.003 0.000 0.714 28 K HN 0.273 nan 8.250 nan 0.000 0.440 29 K N -0.065 120.288 120.400 -0.080 0.000 2.116 29 K HA -0.118 4.542 4.320 0.567 0.000 0.203 29 K C 1.886 178.400 176.600 -0.142 0.000 1.052 29 K CA 0.856 57.084 56.287 -0.098 0.000 0.952 29 K CB -0.107 32.349 32.500 -0.074 0.000 0.729 29 K HN 0.361 nan 8.250 nan 0.000 0.446 30 W N 2.581 123.592 121.300 -0.482 0.000 2.358 30 W HA -0.190 4.810 4.660 0.566 0.000 0.303 30 W C 1.046 177.419 176.519 -0.243 0.000 1.208 30 W CA 1.371 58.423 57.345 -0.488 0.000 1.274 30 W CB 0.193 29.172 29.460 -0.802 0.000 1.138 30 W HN 0.028 nan 8.180 nan 0.000 0.515 31 E N 0.006 120.136 120.200 -0.116 0.000 2.285 31 E HA -0.113 4.577 4.350 0.567 0.000 0.194 31 E C 0.117 176.619 176.600 -0.162 0.000 0.997 31 E CA 0.835 57.141 56.400 -0.157 0.000 0.845 31 E CB -0.476 29.214 29.700 -0.017 0.000 0.782 31 E HN 0.130 nan 8.360 nan 0.000 0.491 32 N N 0.779 119.398 118.700 -0.134 0.000 2.791 32 N HA 0.195 5.275 4.740 0.567 0.000 0.265 32 N C -2.858 172.585 175.510 -0.112 0.000 1.580 32 N CA -1.836 51.149 53.050 -0.108 0.000 0.809 32 N CB 0.888 39.337 38.487 -0.064 0.000 1.178 32 N HN -0.209 nan 8.380 nan 0.000 0.499 33 P HA 0.177 nan 4.420 nan 0.000 0.268 33 P C -0.617 176.625 177.300 -0.096 0.000 1.205 33 P CA -0.292 62.723 63.100 -0.141 0.000 0.771 33 P CB 0.698 32.283 31.700 -0.193 0.000 0.858 34 A N 2.804 125.576 122.820 -0.079 0.000 2.445 34 A HA 0.331 4.991 4.320 0.567 0.000 0.242 34 A C -0.015 177.534 177.584 -0.058 0.000 1.075 34 A CA 0.285 52.294 52.037 -0.046 0.000 0.777 34 A CB -0.166 18.817 19.000 -0.028 0.000 1.013 34 A HN 0.604 nan 8.150 nan 0.000 0.493 35 Q N 0.970 120.764 119.800 -0.009 0.000 2.295 35 Q HA 0.386 5.066 4.340 0.567 0.000 0.268 35 Q C -0.671 175.382 176.000 0.089 0.000 1.010 35 Q CA -0.464 55.346 55.803 0.011 0.000 0.856 35 Q CB 1.096 29.837 28.738 0.005 0.000 1.349 35 Q HN 0.971 nan 8.270 nan 0.000 0.412 36 N N 1.443 120.239 118.700 0.160 0.000 2.726 36 N HA -0.159 4.921 4.740 0.567 0.000 0.253 36 N C -0.377 175.246 175.510 0.188 0.000 1.059 36 N CA 1.433 54.613 53.050 0.216 0.000 0.701 36 N CB -0.888 37.697 38.487 0.165 0.000 0.899 36 N HN 0.738 nan 8.380 nan 0.000 0.548 37 T N -2.754 111.951 114.554 0.251 0.000 3.054 37 T HA 0.711 5.401 4.350 0.567 0.000 0.255 37 T C 0.632 175.451 174.700 0.198 0.000 1.035 37 T CA 0.452 62.702 62.100 0.250 0.000 0.941 37 T CB 0.543 69.607 68.868 0.326 0.000 1.026 37 T HN 0.692 nan 8.240 nan 0.000 0.533 38 A N 0.295 123.165 122.820 0.083 0.000 2.524 38 A HA 0.761 5.421 4.320 0.567 0.000 0.303 38 A C -1.724 175.488 177.584 -0.619 0.000 1.195 38 A CA -1.004 50.865 52.037 -0.281 0.000 0.651 38 A CB 0.915 19.649 19.000 -0.443 0.000 1.323 38 A HN 0.543 nan 8.150 nan 0.000 0.479 39 H N -1.428 117.080 119.070 -0.937 0.000 2.930 39 H HA 0.517 5.413 4.556 0.567 0.000 0.371 39 H C 0.379 175.229 175.328 -0.795 0.000 1.169 39 H CA -0.547 54.931 56.048 -0.951 0.000 1.157 39 H CB 1.433 30.942 29.762 -0.422 0.000 1.789 39 H HN 0.646 nan 8.280 nan 0.000 0.547 40 L N 1.833 122.582 121.223 -0.789 0.000 2.127 40 L HA -0.103 4.578 4.340 0.567 0.000 0.211 40 L C 0.942 177.870 176.870 0.097 0.000 1.089 40 L CA 1.994 56.710 54.840 -0.206 0.000 0.757 40 L CB -0.347 41.522 42.059 -0.317 0.000 0.899 40 L HN 0.741 nan 8.230 nan 0.000 0.434 41 D N -0.884 119.644 120.400 0.214 0.000 2.371 41 D HA -0.125 4.855 4.640 0.567 0.000 0.221 41 D C 1.895 178.155 176.300 -0.066 0.000 0.986 41 D CA 0.620 54.675 54.000 0.091 0.000 0.899 41 D CB -0.003 40.831 40.800 0.056 0.000 0.902 41 D HN 0.574 nan 8.370 nan 0.000 0.530 42 Q N -0.854 118.837 119.800 -0.182 0.000 2.451 42 Q HA 0.083 4.764 4.340 0.567 0.000 0.206 42 Q C -0.266 175.317 176.000 -0.696 0.000 0.947 42 Q CA 0.381 55.870 55.803 -0.523 0.000 0.937 42 Q CB 0.337 28.632 28.738 -0.738 0.000 1.025 42 Q HN 0.213 nan 8.270 nan 0.000 0.511 43 F N 0.024 119.963 119.950 -0.018 0.000 2.563 43 F HA 0.321 5.188 4.527 0.568 0.000 0.316 43 F C 0.001 175.809 175.800 0.014 0.000 1.076 43 F CA -1.197 56.832 58.000 0.048 0.000 0.921 43 F CB 1.595 40.657 39.000 0.103 0.000 1.209 43 F HN -0.217 nan 8.300 nan 0.000 0.462 44 E N 2.499 122.816 120.200 0.193 0.000 2.156 44 E HA 0.423 5.113 4.350 0.567 0.000 0.279 44 E C -0.873 175.805 176.600 0.129 0.000 0.965 44 E CA -0.891 55.576 56.400 0.111 0.000 0.789 44 E CB 0.930 30.661 29.700 0.051 0.000 1.098 44 E HN 0.547 nan 8.360 nan 0.000 0.397 45 R N 3.868 124.427 120.500 0.098 0.000 2.340 45 R HA 0.208 4.888 4.340 0.567 0.000 0.300 45 R C 0.692 177.022 176.300 0.050 0.000 1.069 45 R CA -0.123 56.021 56.100 0.074 0.000 0.984 45 R CB 0.640 30.976 30.300 0.061 0.000 1.003 45 R HN 0.569 nan 8.270 nan 0.000 0.459 46 I N 0.924 121.513 120.570 0.032 0.000 3.196 46 I HA 0.236 4.746 4.170 0.567 0.000 0.248 46 I C 0.241 176.355 176.117 -0.004 0.000 1.105 46 I CA 0.809 62.119 61.300 0.017 0.000 1.482 46 I CB -0.493 37.515 38.000 0.014 0.000 1.400 46 I HN 0.458 nan 8.210 nan 0.000 0.464 47 K N -0.298 120.082 120.400 -0.034 0.000 2.578 47 K HA 0.330 4.991 4.320 0.567 0.000 0.269 47 K C -1.191 175.376 176.600 -0.055 0.000 0.941 47 K CA -0.353 55.916 56.287 -0.030 0.000 0.847 47 K CB 1.798 34.277 32.500 -0.035 0.000 1.397 47 K HN -0.101 nan 8.250 nan 0.000 0.422 48 T N 3.927 118.472 114.554 -0.016 0.000 2.794 48 T HA 0.251 4.941 4.350 0.567 0.000 0.296 48 T C 1.005 175.664 174.700 -0.069 0.000 0.949 48 T CA -0.259 61.807 62.100 -0.057 0.000 1.101 48 T CB 0.445 69.294 68.868 -0.031 0.000 0.905 48 T HN 0.450 nan 8.240 nan 0.000 0.516 49 L N 2.242 123.355 121.223 -0.184 0.000 2.554 49 L HA 0.418 5.098 4.340 0.567 0.000 0.225 49 L C 1.274 178.012 176.870 -0.219 0.000 1.104 49 L CA -0.153 54.578 54.840 -0.181 0.000 0.866 49 L CB 0.123 41.986 42.059 -0.327 0.000 1.047 49 L HN 0.806 nan 8.230 nan 0.000 0.468 50 G N -0.501 107.947 108.800 -0.587 0.000 2.338 50 G HA2 0.418 4.718 3.960 0.567 0.000 0.295 50 G HA3 0.418 4.718 3.960 0.567 0.000 0.295 50 G C -1.216 173.313 174.900 -0.619 0.000 1.461 50 G CA -0.035 44.562 45.100 -0.838 0.000 0.817 50 G HN -0.112 nan 8.290 nan 0.000 0.556 51 T N -2.319 111.948 114.554 -0.478 0.000 2.883 51 T HA 0.950 5.641 4.350 0.567 0.000 0.296 51 T C 0.172 174.769 174.700 -0.172 0.000 1.117 51 T CA 0.072 62.019 62.100 -0.256 0.000 1.006 51 T CB 2.047 70.823 68.868 -0.152 0.000 1.191 51 T HN 2.161 nan 8.240 nan 0.000 0.508 52 G N -0.204 108.488 108.800 -0.181 0.000 2.721 52 G HA2 0.514 4.814 3.960 0.567 0.000 0.296 52 G HA3 0.514 4.814 3.960 0.567 0.000 0.296 52 G C 0.605 175.387 174.900 -0.198 0.000 1.383 52 G CA -0.118 44.852 45.100 -0.217 0.000 0.788 52 G HN 1.021 nan 8.290 nan 0.000 0.500 53 S N -0.672 114.901 115.700 -0.212 0.000 2.368 53 S HA -0.041 4.770 4.470 0.567 0.000 0.224 53 S C 1.642 176.314 174.600 0.119 0.000 1.029 53 S CA 1.806 60.020 58.200 0.023 0.000 0.988 53 S CB -0.502 62.842 63.200 0.240 0.000 0.838 53 S HN 0.679 nan 8.310 nan 0.000 0.462 54 F N 0.544 120.476 119.950 -0.030 0.000 2.678 54 F HA 0.742 5.611 4.527 0.568 0.000 0.305 54 F C 1.138 176.882 175.800 -0.094 0.000 1.090 54 F CA -0.453 57.515 58.000 -0.054 0.000 1.272 54 F CB 0.164 39.136 39.000 -0.047 0.000 1.060 54 F HN 0.457 nan 8.300 nan 0.000 0.576 55 G N 1.380 110.069 108.800 -0.185 0.000 2.485 55 G HA2 0.470 4.770 3.960 0.567 0.000 0.182 55 G HA3 0.470 4.770 3.960 0.567 0.000 0.182 55 G C -1.602 173.192 174.900 -0.177 0.000 1.172 55 G CA -0.893 44.114 45.100 -0.155 0.000 0.996 55 G HN 0.297 nan 8.290 nan 0.000 0.496 56 R N -1.423 118.980 120.500 -0.161 0.000 2.836 56 R HA 0.811 5.492 4.340 0.567 0.000 0.269 56 R C -1.778 174.435 176.300 -0.144 0.000 1.010 56 R CA -0.854 55.150 56.100 -0.161 0.000 0.930 56 R CB 2.016 32.238 30.300 -0.129 0.000 1.218 56 R HN 0.487 nan 8.270 nan 0.000 0.473 57 V N 2.298 122.121 119.914 -0.152 0.000 2.448 57 V HA 0.458 4.918 4.120 0.567 0.000 0.295 57 V C -0.248 175.776 176.094 -0.117 0.000 1.025 57 V CA -0.621 61.614 62.300 -0.108 0.000 0.859 57 V CB 1.582 33.356 31.823 -0.080 0.000 0.988 57 V HN 0.654 nan 8.190 nan 0.000 0.431 58 M N 4.631 124.182 119.600 -0.082 0.000 2.456 58 M HA 0.496 5.317 4.480 0.567 0.000 0.324 58 M C -0.872 175.366 176.300 -0.103 0.000 1.124 58 M CA -0.984 54.264 55.300 -0.087 0.000 0.959 58 M CB 2.214 34.789 32.600 -0.041 0.000 1.692 58 M HN 0.466 nan 8.290 nan 0.000 0.444 59 L N 4.509 125.625 121.223 -0.177 0.000 2.462 59 L HA 0.372 5.052 4.340 0.567 0.000 0.272 59 L C -0.625 176.208 176.870 -0.062 0.000 1.166 59 L CA 0.171 54.868 54.840 -0.239 0.000 0.880 59 L CB 0.432 42.247 42.059 -0.408 0.000 1.142 59 L HN 0.532 nan 8.230 nan 0.000 0.473 60 V N 2.379 122.313 119.914 0.034 0.000 3.040 60 V HA 0.653 5.114 4.120 0.567 0.000 0.312 60 V C -0.779 175.441 176.094 0.210 0.000 1.115 60 V CA -1.092 61.296 62.300 0.147 0.000 0.998 60 V CB 1.854 33.784 31.823 0.178 0.000 1.042 60 V HN 0.816 nan 8.190 nan 0.000 0.433 61 K N 1.358 121.861 120.400 0.171 0.000 2.292 61 K HA 0.457 5.117 4.320 0.567 0.000 0.257 61 K C -1.224 175.509 176.600 0.222 0.000 0.940 61 K CA -0.755 55.537 56.287 0.008 0.000 0.811 61 K CB 1.081 33.449 32.500 -0.220 0.000 1.120 61 K HN 1.066 nan 8.250 nan 0.000 0.428 62 H N 4.359 123.519 119.070 0.151 0.000 2.864 62 H HA 0.097 4.994 4.556 0.570 0.000 0.281 62 H C 0.891 176.159 175.328 -0.101 0.000 1.093 62 H CA 0.139 56.204 56.048 0.028 0.000 1.453 62 H CB 0.758 30.715 29.762 0.324 0.000 1.462 62 H HN 0.685 nan 8.280 nan 0.000 0.480 63 M N 2.629 121.996 119.600 -0.389 0.000 2.108 63 M HA -0.145 4.675 4.480 0.567 0.000 0.261 63 M C 1.856 177.972 176.300 -0.307 0.000 1.066 63 M CA 1.449 56.572 55.300 -0.296 0.000 1.107 63 M CB 0.066 32.501 32.600 -0.275 0.000 1.356 63 M HN 0.625 nan 8.290 nan 0.000 0.406 64 E N -0.684 119.215 120.200 -0.502 0.000 2.150 64 E HA -0.111 4.579 4.350 0.567 0.000 0.193 64 E C 2.061 178.583 176.600 -0.131 0.000 0.985 64 E CA 1.862 58.074 56.400 -0.314 0.000 0.814 64 E CB -0.398 29.087 29.700 -0.359 0.000 0.752 64 E HN 0.677 nan 8.360 nan 0.000 0.466 65 T N -4.527 109.995 114.554 -0.053 0.000 2.969 65 T HA 0.315 5.005 4.350 0.567 0.000 0.250 65 T C 1.574 176.296 174.700 0.037 0.000 1.021 65 T CA 0.654 62.803 62.100 0.080 0.000 1.003 65 T CB 0.633 69.661 68.868 0.267 0.000 1.040 65 T HN 0.179 nan 8.240 nan 0.000 0.492 66 G N 2.139 110.930 108.800 -0.016 0.000 2.168 66 G HA2 -0.263 4.037 3.960 0.567 0.000 0.263 66 G HA3 -0.263 4.037 3.960 0.567 0.000 0.263 66 G C -0.063 174.780 174.900 -0.094 0.000 0.977 66 G CA -0.001 45.063 45.100 -0.061 0.000 0.659 66 G HN 0.603 nan 8.290 nan 0.000 0.533 67 N N 0.522 119.204 118.700 -0.030 0.000 2.518 67 N HA 0.385 5.466 4.740 0.567 0.000 0.266 67 N C 0.068 175.360 175.510 -0.363 0.000 1.196 67 N CA 0.128 53.076 53.050 -0.170 0.000 0.947 67 N CB 0.369 38.724 38.487 -0.220 0.000 1.098 67 N HN 0.465 nan 8.380 nan 0.000 0.450 68 H N 0.859 119.779 119.070 -0.251 0.000 2.487 68 H HA 0.365 5.261 4.556 0.566 0.000 0.333 68 H C -0.604 174.516 175.328 -0.346 0.000 1.114 68 H CA 0.111 56.053 56.048 -0.175 0.000 1.310 68 H CB 0.586 30.325 29.762 -0.039 0.000 1.462 68 H HN 0.431 nan 8.280 nan 0.000 0.516 69 Y N -0.155 120.306 120.300 0.269 0.000 2.609 69 Y HA 0.561 5.447 4.550 0.560 0.000 0.342 69 Y C -0.463 175.501 175.900 0.107 0.000 1.058 69 Y CA -1.401 56.834 58.100 0.225 0.000 1.055 69 Y CB 1.532 40.119 38.460 0.212 0.000 1.292 69 Y HN 0.679 nan 8.280 nan 0.000 0.476 70 A N 2.405 125.416 122.820 0.318 0.000 2.249 70 A HA 0.636 5.296 4.320 0.567 0.000 0.314 70 A C -0.760 176.881 177.584 0.094 0.000 1.290 70 A CA -0.557 51.575 52.037 0.159 0.000 0.893 70 A CB 0.087 19.216 19.000 0.215 0.000 1.165 70 A HN 0.780 nan 8.150 nan 0.000 0.530 71 M N 3.767 123.378 119.600 0.018 0.000 2.066 71 M HA 0.337 5.158 4.480 0.567 0.000 0.340 71 M C -0.220 176.065 176.300 -0.025 0.000 1.053 71 M CA -0.395 54.887 55.300 -0.030 0.000 0.983 71 M CB 0.597 33.144 32.600 -0.089 0.000 1.520 71 M HN 0.655 nan 8.290 nan 0.000 0.428 72 K N 5.931 126.315 120.400 -0.027 0.000 2.297 72 K HA 0.446 5.106 4.320 0.567 0.000 0.286 72 K C -1.468 175.069 176.600 -0.103 0.000 1.053 72 K CA -0.206 56.046 56.287 -0.058 0.000 0.940 72 K CB 0.570 33.048 32.500 -0.037 0.000 1.019 72 K HN 0.751 nan 8.250 nan 0.000 0.475 73 I N 6.405 126.891 120.570 -0.141 0.000 2.389 73 I HA 0.268 4.779 4.170 0.567 0.000 0.288 73 I C -0.649 175.298 176.117 -0.283 0.000 0.999 73 I CA -0.800 60.345 61.300 -0.258 0.000 1.129 73 I CB 1.309 39.222 38.000 -0.145 0.000 1.288 73 I HN 0.410 nan 8.210 nan 0.000 0.444 74 L N 5.123 126.112 121.223 -0.390 0.000 2.333 74 L HA 0.417 5.097 4.340 0.567 0.000 0.280 74 L C -0.316 176.346 176.870 -0.347 0.000 1.004 74 L CA -0.704 53.965 54.840 -0.285 0.000 0.820 74 L CB 1.823 43.739 42.059 -0.238 0.000 1.247 74 L HN 0.552 nan 8.230 nan 0.000 0.416 75 D N 3.425 123.702 120.400 -0.205 0.000 2.338 75 D HA 0.048 5.029 4.640 0.567 0.000 0.255 75 D C 0.869 177.039 176.300 -0.215 0.000 1.237 75 D CA 0.039 53.923 54.000 -0.193 0.000 0.883 75 D CB 1.246 41.992 40.800 -0.090 0.000 1.087 75 D HN 0.472 nan 8.370 nan 0.000 0.485 76 K N 2.534 122.730 120.400 -0.340 0.000 2.074 76 K HA -0.219 4.441 4.320 0.567 0.000 0.209 76 K C 1.888 178.438 176.600 -0.083 0.000 1.048 76 K CA 1.403 57.440 56.287 -0.417 0.000 0.926 76 K CB 0.163 32.383 32.500 -0.467 0.000 0.713 76 K HN 0.569 nan 8.250 nan 0.000 0.444 77 Q N 0.554 120.325 119.800 -0.048 0.000 2.084 77 Q HA -0.141 4.540 4.340 0.567 0.000 0.202 77 Q C 1.954 177.959 176.000 0.009 0.000 0.978 77 Q CA 1.324 57.131 55.803 0.007 0.000 0.844 77 Q CB -0.005 28.731 28.738 -0.002 0.000 0.898 77 Q HN 0.267 nan 8.270 nan 0.000 0.426 78 K N 0.094 120.494 120.400 0.000 0.000 2.097 78 K HA -0.099 4.561 4.320 0.567 0.000 0.205 78 K C 2.112 178.711 176.600 -0.002 0.000 1.050 78 K CA 1.152 57.456 56.287 0.029 0.000 0.938 78 K CB -0.076 32.466 32.500 0.070 0.000 0.718 78 K HN 0.018 nan 8.250 nan 0.000 0.442 79 V N 1.202 121.101 119.914 -0.024 0.000 2.332 79 V HA -0.236 4.225 4.120 0.567 0.000 0.248 79 V C 2.298 178.344 176.094 -0.081 0.000 1.055 79 V CA 1.521 63.735 62.300 -0.143 0.000 1.038 79 V CB -0.337 31.479 31.823 -0.012 0.000 0.651 79 V HN 0.085 nan 8.190 nan 0.000 0.450 80 V N -0.373 119.568 119.914 0.045 0.000 2.295 80 V HA -0.293 4.167 4.120 0.567 0.000 0.246 80 V C 2.457 178.530 176.094 -0.035 0.000 1.049 80 V CA 2.095 64.405 62.300 0.018 0.000 1.024 80 V CB -0.707 31.151 31.823 0.058 0.000 0.648 80 V HN 0.520 nan 8.190 nan 0.000 0.447 81 K N -0.332 120.053 120.400 -0.025 0.000 2.103 81 K HA -0.130 4.531 4.320 0.567 0.000 0.207 81 K C 1.836 178.411 176.600 -0.041 0.000 1.048 81 K CA 1.348 57.621 56.287 -0.023 0.000 0.930 81 K CB -0.255 32.244 32.500 -0.002 0.000 0.716 81 K HN 0.386 nan 8.250 nan 0.000 0.444 82 L N 0.653 121.823 121.223 -0.088 0.000 2.591 82 L HA 0.038 4.718 4.340 0.567 0.000 0.228 82 L C 0.042 176.834 176.870 -0.131 0.000 1.133 82 L CA 0.185 54.959 54.840 -0.110 0.000 0.880 82 L CB -0.091 41.851 42.059 -0.196 0.000 1.033 82 L HN 0.138 nan 8.230 nan 0.000 0.450 83 K N 0.198 120.522 120.400 -0.126 0.000 3.071 83 K HA -0.209 4.451 4.320 0.567 0.000 0.265 83 K C 0.174 176.673 176.600 -0.169 0.000 1.060 83 K CA 0.194 56.407 56.287 -0.122 0.000 0.767 83 K CB -1.085 31.364 32.500 -0.086 0.000 1.241 83 K HN 0.318 nan 8.250 nan 0.000 0.486 84 Q N -0.402 119.266 119.800 -0.220 0.000 2.189 84 Q HA 0.228 4.908 4.340 0.567 0.000 0.221 84 Q C 1.523 177.480 176.000 -0.072 0.000 0.848 84 Q CA 0.012 55.691 55.803 -0.207 0.000 1.007 84 Q CB 0.240 28.660 28.738 -0.531 0.000 1.116 84 Q HN 0.493 nan 8.270 nan 0.000 0.481 85 I N 0.283 120.807 120.570 -0.077 0.000 2.099 85 I HA -0.309 4.201 4.170 0.567 0.000 0.239 85 I C 2.287 178.398 176.117 -0.010 0.000 1.066 85 I CA 1.474 62.735 61.300 -0.066 0.000 1.324 85 I CB -0.032 37.793 38.000 -0.293 0.000 1.037 85 I HN 0.172 nan 8.210 nan 0.000 0.401 86 E N 0.484 120.648 120.200 -0.059 0.000 2.106 86 E HA -0.221 4.470 4.350 0.567 0.000 0.192 86 E C 2.072 178.771 176.600 0.164 0.000 0.984 86 E CA 1.577 57.985 56.400 0.013 0.000 0.806 86 E CB -0.191 29.489 29.700 -0.033 0.000 0.750 86 E HN 0.536 nan 8.360 nan 0.000 0.458 87 H N -1.515 117.625 119.070 0.118 0.000 2.387 87 H HA -0.063 4.835 4.556 0.570 0.000 0.299 87 H C 1.759 177.189 175.328 0.171 0.000 1.090 87 H CA 1.383 57.528 56.048 0.161 0.000 1.332 87 H CB 0.214 30.086 29.762 0.183 0.000 1.386 87 H HN 0.155 nan 8.280 nan 0.000 0.516 88 T N 0.800 115.537 114.554 0.306 0.000 2.857 88 T HA -0.064 4.626 4.350 0.567 0.000 0.266 88 T C 2.146 177.059 174.700 0.355 0.000 1.048 88 T CA 0.606 62.896 62.100 0.317 0.000 1.139 88 T CB -0.084 68.975 68.868 0.317 0.000 0.874 88 T HN 0.205 nan 8.240 nan 0.000 0.455 89 L N 1.085 122.498 121.223 0.317 0.000 2.056 89 L HA -0.103 4.577 4.340 0.567 0.000 0.207 89 L C 2.591 179.580 176.870 0.199 0.000 1.078 89 L CA 0.914 55.913 54.840 0.266 0.000 0.749 89 L CB -0.677 41.484 42.059 0.170 0.000 0.901 89 L HN 0.185 nan 8.230 nan 0.000 0.433 90 N N 0.260 119.099 118.700 0.232 0.000 2.036 90 N HA -0.263 4.818 4.740 0.567 0.000 0.195 90 N C 1.721 177.395 175.510 0.272 0.000 1.037 90 N CA 1.572 54.786 53.050 0.273 0.000 0.855 90 N CB -0.322 38.350 38.487 0.307 0.000 1.033 90 N HN 0.378 nan 8.380 nan 0.000 0.423 91 E N 0.765 121.123 120.200 0.263 0.000 2.065 91 E HA -0.246 4.445 4.350 0.567 0.000 0.201 91 E C 1.885 178.599 176.600 0.191 0.000 1.016 91 E CA 1.381 57.938 56.400 0.261 0.000 0.818 91 E CB 0.030 29.880 29.700 0.249 0.000 0.749 91 E HN 0.158 nan 8.360 nan 0.000 0.453 92 K N 0.858 121.347 120.400 0.149 0.000 2.062 92 K HA -0.159 4.502 4.320 0.567 0.000 0.205 92 K C 2.308 178.876 176.600 -0.054 0.000 1.051 92 K CA 1.146 57.425 56.287 -0.014 0.000 0.941 92 K CB -0.258 32.095 32.500 -0.245 0.000 0.719 92 K HN 0.048 nan 8.250 nan 0.000 0.440 93 R N 0.542 121.038 120.500 -0.007 0.000 2.081 93 R HA -0.054 4.626 4.340 0.567 0.000 0.235 93 R C 2.414 178.810 176.300 0.160 0.000 1.131 93 R CA 1.363 57.452 56.100 -0.018 0.000 0.960 93 R CB -0.184 30.049 30.300 -0.112 0.000 0.856 93 R HN 0.207 nan 8.270 nan 0.000 0.436 94 I N 0.420 121.161 120.570 0.286 0.000 2.233 94 I HA -0.277 4.233 4.170 0.567 0.000 0.243 94 I C 2.404 178.613 176.117 0.153 0.000 1.093 94 I CA 0.936 62.454 61.300 0.364 0.000 1.380 94 I CB -0.212 38.004 38.000 0.360 0.000 1.067 94 I HN 0.261 nan 8.210 nan 0.000 0.413 95 L N 0.832 122.038 121.223 -0.027 0.000 2.083 95 L HA -0.250 4.430 4.340 0.567 0.000 0.209 95 L C 2.692 179.520 176.870 -0.069 0.000 1.083 95 L CA 1.615 56.339 54.840 -0.194 0.000 0.752 95 L CB -0.300 41.642 42.059 -0.196 0.000 0.899 95 L HN 0.421 nan 8.230 nan 0.000 0.433 96 Q N -0.684 119.095 119.800 -0.035 0.000 2.364 96 Q HA -0.091 4.589 4.340 0.567 0.000 0.207 96 Q C 1.578 177.581 176.000 0.006 0.000 0.970 96 Q CA 1.561 57.342 55.803 -0.036 0.000 0.888 96 Q CB -0.373 28.321 28.738 -0.074 0.000 0.951 96 Q HN 0.363 nan 8.270 nan 0.000 0.469 97 A N 0.595 123.456 122.820 0.068 0.000 2.220 97 A HA 0.371 5.031 4.320 0.567 0.000 0.211 97 A C 0.835 178.614 177.584 0.324 0.000 1.176 97 A CA 0.228 52.323 52.037 0.096 0.000 0.834 97 A CB 0.094 19.031 19.000 -0.105 0.000 0.868 97 A HN 0.317 nan 8.150 nan 0.000 0.488 98 V N -1.605 118.499 119.914 0.317 0.000 3.134 98 V HA 0.552 5.012 4.120 0.567 0.000 0.313 98 V C -0.290 175.955 176.094 0.252 0.000 1.069 98 V CA -0.865 61.672 62.300 0.394 0.000 1.048 98 V CB 1.470 33.490 31.823 0.328 0.000 1.119 98 V HN 0.406 nan 8.190 nan 0.000 0.461 99 N N 0.785 119.644 118.700 0.264 0.000 2.812 99 N HA 0.375 5.455 4.740 0.567 0.000 0.262 99 N C -2.349 173.136 175.510 -0.042 0.000 1.241 99 N CA -0.306 52.804 53.050 0.100 0.000 0.854 99 N CB 1.577 40.137 38.487 0.122 0.000 1.506 99 N HN 0.747 nan 8.380 nan 0.000 0.576 100 F N 3.921 123.672 119.950 -0.332 0.000 2.665 100 F HA 0.492 5.342 4.527 0.539 0.000 0.308 100 F C -2.047 173.507 175.800 -0.411 0.000 1.112 100 F CA -1.544 56.170 58.000 -0.477 0.000 0.972 100 F CB 1.996 40.504 39.000 -0.820 0.000 1.295 100 F HN 0.227 nan 8.300 nan 0.000 0.440 101 P HA -0.111 nan 4.420 nan 0.000 0.218 101 P C 0.398 177.193 177.300 -0.842 0.000 1.146 101 P CA 1.611 64.012 63.100 -1.165 0.000 0.813 101 P CB -0.016 30.533 31.700 -1.918 0.000 0.778 102 F N -2.100 117.792 119.950 -0.097 0.000 2.647 102 F HA 0.285 4.854 4.527 0.071 0.000 0.300 102 F C 0.660 176.550 175.800 0.150 0.000 1.106 102 F CA -0.653 57.382 58.000 0.059 0.000 1.313 102 F CB -0.592 38.470 39.000 0.104 0.000 1.007 102 F HN -0.232 nan 8.300 nan 0.000 0.536 103 L N 0.619 121.980 121.223 0.230 0.000 2.296 103 L HA 0.431 5.112 4.340 0.567 0.000 0.286 103 L C 0.116 177.102 176.870 0.192 0.000 1.023 103 L CA -0.988 54.020 54.840 0.280 0.000 0.812 103 L CB 2.005 44.230 42.059 0.276 0.000 1.223 103 L HN -0.239 nan 8.230 nan 0.000 0.421 104 V N 4.638 124.700 119.914 0.247 0.000 2.694 104 V HA -0.022 4.439 4.120 0.567 0.000 0.306 104 V C 0.393 176.560 176.094 0.122 0.000 1.054 104 V CA 0.078 62.492 62.300 0.189 0.000 1.161 104 V CB 0.604 32.570 31.823 0.237 0.000 0.916 104 V HN 0.660 nan 8.190 nan 0.000 0.490 105 K N 5.735 126.184 120.400 0.082 0.000 2.249 105 K HA 0.326 4.986 4.320 0.567 0.000 0.280 105 K C -0.544 176.064 176.600 0.013 0.000 1.033 105 K CA -0.585 55.720 56.287 0.029 0.000 0.946 105 K CB 1.272 33.778 32.500 0.010 0.000 1.005 105 K HN 0.537 nan 8.250 nan 0.000 0.469 106 L N 3.914 125.118 121.223 -0.032 0.000 2.283 106 L HA 0.057 4.738 4.340 0.567 0.000 0.287 106 L C 0.964 177.735 176.870 -0.165 0.000 1.073 106 L CA 0.477 55.278 54.840 -0.066 0.000 0.822 106 L CB 0.471 42.497 42.059 -0.056 0.000 1.186 106 L HN 0.593 nan 8.230 nan 0.000 0.436 107 E N 4.321 124.345 120.200 -0.293 0.000 2.075 107 E HA 0.110 4.800 4.350 0.567 0.000 0.190 107 E C -0.464 175.616 176.600 -0.867 0.000 0.969 107 E CA 1.084 57.081 56.400 -0.672 0.000 0.815 107 E CB 0.135 29.239 29.700 -0.993 0.000 0.776 107 E HN 0.495 nan 8.360 nan 0.000 0.457 108 F N -0.564 119.333 119.950 -0.088 0.000 2.613 108 F HA 0.359 5.230 4.527 0.573 0.000 0.310 108 F C -0.081 175.756 175.800 0.062 0.000 1.085 108 F CA -1.120 56.901 58.000 0.036 0.000 0.945 108 F CB 1.873 40.964 39.000 0.153 0.000 1.298 108 F HN -0.287 nan 8.300 nan 0.000 0.455 109 S N 1.407 117.313 115.700 0.343 0.000 2.546 109 S HA 0.946 5.756 4.470 0.567 0.000 0.274 109 S C -1.335 173.509 174.600 0.406 0.000 1.121 109 S CA -0.633 57.688 58.200 0.202 0.000 0.887 109 S CB 2.269 65.445 63.200 -0.040 0.000 1.094 109 S HN 0.869 nan 8.310 nan 0.000 0.474 110 F N -1.220 118.938 119.950 0.348 0.000 2.926 110 F HA 0.835 5.702 4.527 0.567 0.000 0.321 110 F C -1.449 174.603 175.800 0.420 0.000 1.168 110 F CA -1.113 57.078 58.000 0.317 0.000 0.890 110 F CB 0.922 40.024 39.000 0.170 0.000 1.357 110 F HN 0.901 nan 8.300 nan 0.000 0.468 111 K N -0.218 120.466 120.400 0.474 0.000 2.533 111 K HA 0.746 5.406 4.320 0.567 0.000 0.272 111 K C -2.204 174.569 176.600 0.289 0.000 0.985 111 K CA -0.725 55.715 56.287 0.255 0.000 0.876 111 K CB 2.990 35.520 32.500 0.051 0.000 1.452 111 K HN 0.795 nan 8.250 nan 0.000 0.439 112 D N -0.620 119.905 120.400 0.207 0.000 2.846 112 D HA 0.158 5.139 4.640 0.567 0.000 0.273 112 D C 0.234 176.572 176.300 0.064 0.000 1.145 112 D CA -0.684 53.407 54.000 0.151 0.000 1.091 112 D CB 0.096 41.005 40.800 0.182 0.000 1.364 112 D HN 0.650 nan 8.370 nan 0.000 0.613 113 N N -1.010 117.726 118.700 0.060 0.000 2.137 113 N HA -0.131 4.949 4.740 0.567 0.000 0.190 113 N C 1.083 176.588 175.510 -0.008 0.000 1.017 113 N CA 1.462 54.531 53.050 0.032 0.000 0.859 113 N CB 0.002 38.512 38.487 0.038 0.000 1.002 113 N HN 0.217 nan 8.380 nan 0.000 0.428 114 S N -0.790 114.895 115.700 -0.024 0.000 2.527 114 S HA 0.187 4.997 4.470 0.567 0.000 0.227 114 S C 0.094 174.578 174.600 -0.194 0.000 1.059 114 S CA -0.148 58.007 58.200 -0.076 0.000 0.919 114 S CB 0.425 63.603 63.200 -0.036 0.000 0.805 114 S HN 0.253 nan 8.310 nan 0.000 0.500 115 N N 0.555 119.092 118.700 -0.272 0.000 2.405 115 N HA 0.535 5.615 4.740 0.567 0.000 0.285 115 N C -1.467 173.576 175.510 -0.778 0.000 1.262 115 N CA -0.475 52.235 53.050 -0.567 0.000 0.773 115 N CB 1.484 39.525 38.487 -0.744 0.000 1.490 115 N HN 0.044 nan 8.380 nan 0.000 0.486 116 L N 0.797 121.440 121.223 -0.967 0.000 2.331 116 L HA 0.563 5.244 4.340 0.567 0.000 0.275 116 L C -1.114 175.147 176.870 -1.015 0.000 1.022 116 L CA -0.782 53.444 54.840 -1.023 0.000 0.812 116 L CB 0.805 42.044 42.059 -1.368 0.000 1.257 116 L HN 0.434 nan 8.230 nan 0.000 0.435 117 Y N 1.712 121.725 120.300 -0.478 0.000 2.406 117 Y HA 0.623 5.512 4.550 0.565 0.000 0.340 117 Y C -0.312 175.382 175.900 -0.344 0.000 0.975 117 Y CA -0.680 57.082 58.100 -0.563 0.000 1.056 117 Y CB 2.163 39.877 38.460 -1.243 0.000 1.210 117 Y HN 0.392 nan 8.280 nan 0.000 0.448 118 M N 4.018 123.579 119.600 -0.064 0.000 2.142 118 M HA 0.475 5.296 4.480 0.567 0.000 0.299 118 M C -1.524 174.760 176.300 -0.028 0.000 0.960 118 M CA -0.761 54.540 55.300 0.001 0.000 0.920 118 M CB 1.830 34.474 32.600 0.074 0.000 1.541 118 M HN 0.320 nan 8.290 nan 0.000 0.429 119 V N 5.066 124.965 119.914 -0.025 0.000 2.350 119 V HA 0.521 4.981 4.120 0.567 0.000 0.276 119 V C -0.079 175.980 176.094 -0.058 0.000 1.028 119 V CA -0.201 62.066 62.300 -0.055 0.000 0.860 119 V CB 1.140 32.918 31.823 -0.075 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.453 120 M N 2.421 122.042 119.600 0.035 0.000 2.716 120 M HA 0.506 5.326 4.480 0.567 0.000 0.307 120 M C -0.040 176.422 176.300 0.271 0.000 1.223 120 M CA -0.735 54.622 55.300 0.094 0.000 0.871 120 M CB 2.049 34.727 32.600 0.130 0.000 1.739 120 M HN 0.566 nan 8.290 nan 0.000 0.475 121 E N 0.953 121.318 120.200 0.274 0.000 2.465 121 E HA -0.077 4.613 4.350 0.567 0.000 0.260 121 E C -1.524 175.287 176.600 0.352 0.000 0.980 121 E CA 0.130 56.747 56.400 0.362 0.000 0.927 121 E CB 0.540 30.375 29.700 0.226 0.000 0.934 121 E HN 0.417 nan 8.360 nan 0.000 0.459 122 Y N 4.666 125.102 120.300 0.227 0.000 2.359 122 Y HA 0.280 5.179 4.550 0.580 0.000 0.334 122 Y C -0.918 175.094 175.900 0.187 0.000 1.058 122 Y CA -0.774 57.431 58.100 0.175 0.000 1.244 122 Y CB 0.724 39.265 38.460 0.135 0.000 1.187 122 Y HN 0.219 nan 8.280 nan 0.000 0.510 123 V N 10.443 130.275 119.914 -0.135 0.000 2.277 123 V HA 0.215 4.676 4.120 0.567 0.000 0.269 123 V C -1.667 174.273 176.094 -0.255 0.000 1.036 123 V CA -1.250 60.979 62.300 -0.119 0.000 0.821 123 V CB 0.974 32.859 31.823 0.105 0.000 1.052 123 V HN 0.760 nan 8.190 nan 0.000 0.462 124 P HA 0.003 nan 4.420 nan 0.000 0.229 124 P C 1.415 178.807 177.300 0.154 0.000 1.160 124 P CA 0.777 63.701 63.100 -0.292 0.000 0.777 124 P CB 0.449 32.050 31.700 -0.165 0.000 0.814 125 G N -0.404 108.459 108.800 0.106 0.000 2.848 125 G HA2 0.305 4.605 3.960 0.567 0.000 0.208 125 G HA3 0.305 4.605 3.960 0.567 0.000 0.208 125 G C 0.814 175.800 174.900 0.143 0.000 1.152 125 G CA 0.428 45.612 45.100 0.140 0.000 0.789 125 G HN 0.618 nan 8.290 nan 0.000 0.531 126 G N -0.319 108.367 108.800 -0.189 0.000 2.796 126 G HA2 -0.165 4.135 3.960 0.567 0.000 0.571 126 G HA3 -0.165 4.135 3.960 0.567 0.000 0.571 126 G C -0.400 174.402 174.900 -0.164 0.000 1.370 126 G CA -0.537 44.150 45.100 -0.688 0.000 0.856 126 G HN 0.444 nan 8.290 nan 0.000 0.538 127 E N -0.010 120.082 120.200 -0.179 0.000 2.373 127 E HA 0.276 4.966 4.350 0.567 0.000 0.267 127 E C 1.725 178.431 176.600 0.176 0.000 1.032 127 E CA -0.089 56.346 56.400 0.060 0.000 0.889 127 E CB 0.968 30.738 29.700 0.117 0.000 0.984 127 E HN 0.552 nan 8.360 nan 0.000 0.425 128 M N 3.365 123.075 119.600 0.183 0.000 2.108 128 M HA -0.231 4.589 4.480 0.567 0.000 0.257 128 M C 1.798 178.228 176.300 0.216 0.000 1.071 128 M CA 1.701 57.126 55.300 0.209 0.000 1.093 128 M CB -0.145 32.498 32.600 0.071 0.000 1.345 128 M HN 0.729 nan 8.290 nan 0.000 0.403 129 F N 0.569 120.544 119.950 0.042 0.000 2.087 129 F HA -0.291 4.572 4.527 0.560 0.000 0.299 129 F C 2.221 178.004 175.800 -0.027 0.000 1.100 129 F CA 2.375 60.379 58.000 0.006 0.000 1.226 129 F CB -0.650 38.355 39.000 0.009 0.000 0.983 129 F HN 0.153 nan 8.300 nan 0.000 0.479 130 S N -0.341 115.360 115.700 0.001 0.000 2.359 130 S HA -0.233 4.578 4.470 0.567 0.000 0.224 130 S C 1.867 176.295 174.600 -0.287 0.000 1.035 130 S CA 1.457 59.536 58.200 -0.202 0.000 1.018 130 S CB -0.709 62.327 63.200 -0.274 0.000 0.876 130 S HN 0.559 nan 8.310 nan 0.000 0.448 131 H N 0.228 119.272 119.070 -0.042 0.000 2.389 131 H HA 0.046 4.941 4.556 0.565 0.000 0.299 131 H C 2.224 177.528 175.328 -0.040 0.000 1.081 131 H CA 1.089 57.111 56.048 -0.044 0.000 1.345 131 H CB -0.579 29.151 29.762 -0.053 0.000 1.393 131 H HN 0.227 nan 8.280 nan 0.000 0.520 132 L N 1.368 122.595 121.223 0.007 0.000 2.017 132 L HA -0.128 4.553 4.340 0.567 0.000 0.208 132 L C 2.434 179.098 176.870 -0.343 0.000 1.073 132 L CA 1.470 56.106 54.840 -0.340 0.000 0.745 132 L CB -0.336 41.431 42.059 -0.487 0.000 0.894 132 L HN -0.047 nan 8.230 nan 0.000 0.432 133 R N -0.316 119.939 120.500 -0.409 0.000 2.081 133 R HA -0.158 4.522 4.340 0.567 0.000 0.235 133 R C 2.394 178.558 176.300 -0.227 0.000 1.131 133 R CA 1.654 57.525 56.100 -0.381 0.000 0.960 133 R CB -0.825 29.125 30.300 -0.584 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.436 134 R N 0.637 121.026 120.500 -0.185 0.000 2.070 134 R HA -0.036 4.644 4.340 0.567 0.000 0.233 134 R C 2.313 178.570 176.300 -0.072 0.000 1.137 134 R CA 1.461 57.498 56.100 -0.105 0.000 0.945 134 R CB -0.240 30.015 30.300 -0.075 0.000 0.845 134 R HN 0.137 nan 8.270 nan 0.000 0.430 135 I N -0.663 119.874 120.570 -0.056 0.000 2.546 135 I HA -0.007 4.503 4.170 0.567 0.000 0.255 135 I C 1.772 177.858 176.117 -0.052 0.000 1.163 135 I CA 1.086 62.372 61.300 -0.023 0.000 1.457 135 I CB 0.058 38.083 38.000 0.041 0.000 1.092 135 I HN 0.685 nan 8.210 nan 0.000 0.434 136 G N 1.423 110.157 108.800 -0.109 0.000 2.850 136 G HA2 -0.221 4.079 3.960 0.567 0.000 0.207 136 G HA3 -0.221 4.079 3.960 0.567 0.000 0.207 136 G C 0.485 175.280 174.900 -0.174 0.000 1.302 136 G CA 0.060 45.091 45.100 -0.116 0.000 0.832 136 G HN 0.471 nan 8.290 nan 0.000 0.543 137 R N -0.853 119.547 120.500 -0.167 0.000 2.734 137 R HA 0.726 5.407 4.340 0.567 0.000 0.271 137 R C -1.467 174.771 176.300 -0.104 0.000 1.021 137 R CA -0.995 54.961 56.100 -0.240 0.000 0.893 137 R CB 0.650 30.870 30.300 -0.133 0.000 1.244 137 R HN 0.242 nan 8.270 nan 0.000 0.464 138 F N 0.980 120.846 119.950 -0.140 0.000 2.425 138 F HA 0.407 5.273 4.527 0.565 0.000 0.331 138 F C 0.982 176.730 175.800 -0.086 0.000 1.085 138 F CA -1.257 56.625 58.000 -0.197 0.000 1.028 138 F CB 1.830 40.596 39.000 -0.390 0.000 1.177 138 F HN 0.741 nan 8.300 nan 0.000 0.487 139 S N 0.956 116.754 115.700 0.164 0.000 2.580 139 S HA 0.044 4.854 4.470 0.567 0.000 0.266 139 S C 0.969 175.626 174.600 0.094 0.000 1.354 139 S CA -0.408 57.839 58.200 0.079 0.000 1.008 139 S CB 0.527 63.750 63.200 0.038 0.000 0.898 139 S HN 0.689 nan 8.310 nan 0.000 0.555 140 E N 1.371 121.607 120.200 0.060 0.000 2.085 140 E HA -0.111 4.580 4.350 0.567 0.000 0.194 140 E C -0.751 175.827 176.600 -0.037 0.000 0.994 140 E CA 1.430 57.894 56.400 0.107 0.000 0.801 140 E CB -1.411 28.379 29.700 0.149 0.000 0.743 140 E HN 0.607 nan 8.360 nan 0.000 0.453 141 P HA -0.167 nan 4.420 nan 0.000 0.217 141 P C 1.098 178.304 177.300 -0.156 0.000 1.150 141 P CA 1.282 64.257 63.100 -0.208 0.000 0.832 141 P CB -0.056 31.527 31.700 -0.195 0.000 0.787 142 H N -0.547 118.392 119.070 -0.219 0.000 2.299 142 H HA -0.058 4.833 4.556 0.559 0.000 0.302 142 H C 1.939 177.111 175.328 -0.259 0.000 1.078 142 H CA 1.222 57.068 56.048 -0.337 0.000 1.323 142 H CB -0.210 29.358 29.762 -0.323 0.000 1.381 142 H HN -0.028 nan 8.280 nan 0.000 0.498 143 A N 1.150 124.069 122.820 0.166 0.000 1.908 143 A HA -0.241 4.419 4.320 0.567 0.000 0.218 143 A C 2.363 180.125 177.584 0.297 0.000 1.181 143 A CA 1.806 54.031 52.037 0.313 0.000 0.627 143 A CB -0.738 18.471 19.000 0.347 0.000 0.818 143 A HN 0.535 nan 8.150 nan 0.000 0.445 144 R N -1.667 118.878 120.500 0.075 0.000 2.081 144 R HA -0.164 4.516 4.340 0.567 0.000 0.235 144 R C 1.954 178.243 176.300 -0.018 0.000 1.131 144 R CA 1.856 57.818 56.100 -0.229 0.000 0.960 144 R CB -0.504 29.192 30.300 -1.005 0.000 0.856 144 R HN 0.484 nan 8.270 nan 0.000 0.436 145 F N 0.561 120.364 119.950 -0.245 0.000 2.095 145 F HA -0.254 4.637 4.527 0.606 0.000 0.298 145 F C 1.454 177.145 175.800 -0.180 0.000 1.104 145 F CA 1.560 59.375 58.000 -0.307 0.000 1.232 145 F CB -0.477 38.220 39.000 -0.506 0.000 0.987 145 F HN 0.010 nan 8.300 nan 0.000 0.475 146 Y N 0.542 120.794 120.300 -0.080 0.000 2.145 146 Y HA -0.068 4.816 4.550 0.557 0.000 0.286 146 Y C 2.703 178.557 175.900 -0.076 0.000 1.145 146 Y CA 0.717 58.723 58.100 -0.157 0.000 1.148 146 Y CB -1.736 36.763 38.460 0.065 0.000 0.981 146 Y HN 0.169 nan 8.280 nan 0.000 0.507 147 A N 0.272 123.263 122.820 0.284 0.000 1.908 147 A HA -0.154 4.506 4.320 0.567 0.000 0.218 147 A C 2.529 180.302 177.584 0.316 0.000 1.181 147 A CA 2.072 54.331 52.037 0.371 0.000 0.627 147 A CB -1.254 18.122 19.000 0.627 0.000 0.818 147 A HN 0.404 nan 8.150 nan 0.000 0.445 148 A N -0.643 122.319 122.820 0.236 0.000 1.908 148 A HA -0.254 4.406 4.320 0.567 0.000 0.218 148 A C 2.104 179.739 177.584 0.085 0.000 1.181 148 A CA 1.806 53.902 52.037 0.099 0.000 0.627 148 A CB -0.595 18.244 19.000 -0.268 0.000 0.818 148 A HN 0.681 nan 8.150 nan 0.000 0.445 149 Q N -0.765 118.906 119.800 -0.216 0.000 2.119 149 Q HA -0.090 4.591 4.340 0.567 0.000 0.201 149 Q C 1.902 177.807 176.000 -0.158 0.000 0.972 149 Q CA 1.178 56.688 55.803 -0.487 0.000 0.847 149 Q CB -0.209 27.915 28.738 -1.023 0.000 0.903 149 Q HN 0.610 nan 8.270 nan 0.000 0.433 150 I N -0.074 120.416 120.570 -0.133 0.000 2.353 150 I HA -0.170 4.341 4.170 0.567 0.000 0.248 150 I C 2.251 178.218 176.117 -0.251 0.000 1.119 150 I CA 0.879 61.998 61.300 -0.302 0.000 1.417 150 I CB -1.035 36.753 38.000 -0.354 0.000 1.078 150 I HN 0.050 nan 8.210 nan 0.000 0.421 151 V N 1.296 121.263 119.914 0.089 0.000 2.287 151 V HA -0.272 4.188 4.120 0.567 0.000 0.248 151 V C 2.647 178.894 176.094 0.256 0.000 1.053 151 V CA 1.671 64.144 62.300 0.288 0.000 1.027 151 V CB -0.558 31.406 31.823 0.235 0.000 0.646 151 V HN 0.316 nan 8.190 nan 0.000 0.447 152 L N -0.506 120.896 121.223 0.299 0.000 2.046 152 L HA -0.170 4.510 4.340 0.567 0.000 0.208 152 L C 2.619 179.675 176.870 0.310 0.000 1.077 152 L CA 1.964 57.049 54.840 0.408 0.000 0.747 152 L CB -0.993 41.505 42.059 0.732 0.000 0.896 152 L HN 0.363 nan 8.230 nan 0.000 0.432 153 T N -0.361 114.380 114.554 0.312 0.000 2.746 153 T HA -0.132 4.558 4.350 0.567 0.000 0.267 153 T C 1.653 176.380 174.700 0.046 0.000 1.039 153 T CA 1.228 63.411 62.100 0.138 0.000 1.142 153 T CB -0.214 68.779 68.868 0.208 0.000 0.866 153 T HN 0.067 nan 8.240 nan 0.000 0.444 154 F N 1.440 121.274 119.950 -0.193 0.000 2.206 154 F HA 0.123 5.005 4.527 0.591 0.000 0.298 154 F C 2.440 177.945 175.800 -0.492 0.000 1.090 154 F CA 0.034 57.677 58.000 -0.595 0.000 1.323 154 F CB -1.021 37.350 39.000 -1.048 0.000 1.028 154 F HN 0.264 nan 8.300 nan 0.000 0.492 155 E N -0.471 119.802 120.200 0.122 0.000 2.070 155 E HA -0.325 4.366 4.350 0.567 0.000 0.197 155 E C 2.283 178.891 176.600 0.013 0.000 1.004 155 E CA 1.697 58.182 56.400 0.141 0.000 0.805 155 E CB -0.501 29.287 29.700 0.146 0.000 0.744 155 E HN 0.437 nan 8.360 nan 0.000 0.451 156 Y N 1.012 121.162 120.300 -0.249 0.000 2.114 156 Y HA -0.217 4.687 4.550 0.589 0.000 0.284 156 Y C 2.005 177.745 175.900 -0.268 0.000 1.143 156 Y CA 1.915 59.785 58.100 -0.385 0.000 1.135 156 Y CB -0.384 37.458 38.460 -1.030 0.000 0.980 156 Y HN 0.025 nan 8.280 nan 0.000 0.499 157 L N -0.634 120.446 121.223 -0.237 0.000 2.017 157 L HA -0.289 4.392 4.340 0.567 0.000 0.208 157 L C 2.461 179.221 176.870 -0.183 0.000 1.073 157 L CA 1.981 56.677 54.840 -0.240 0.000 0.745 157 L CB -0.869 41.206 42.059 0.026 0.000 0.894 157 L HN 0.398 nan 8.230 nan 0.000 0.432 158 H N -1.056 117.910 119.070 -0.174 0.000 2.457 158 H HA -0.113 4.789 4.556 0.577 0.000 0.294 158 H C 2.509 177.733 175.328 -0.173 0.000 1.064 158 H CA 0.974 56.934 56.048 -0.146 0.000 1.330 158 H CB 0.140 29.883 29.762 -0.032 0.000 1.395 158 H HN 0.418 nan 8.280 nan 0.000 0.541 159 S N 0.943 116.592 115.700 -0.086 0.000 2.474 159 S HA -0.069 4.741 4.470 0.567 0.000 0.235 159 S C 1.625 176.060 174.600 -0.276 0.000 0.997 159 S CA 0.664 58.772 58.200 -0.154 0.000 0.949 159 S CB -0.296 62.814 63.200 -0.150 0.000 0.766 159 S HN 0.348 nan 8.310 nan 0.000 0.517 160 L N 1.205 122.164 121.223 -0.440 0.000 2.653 160 L HA 0.248 4.928 4.340 0.567 0.000 0.231 160 L C -0.197 176.388 176.870 -0.474 0.000 1.153 160 L CA -0.039 54.429 54.840 -0.620 0.000 0.933 160 L CB -0.515 40.844 42.059 -1.166 0.000 1.175 160 L HN 0.151 nan 8.230 nan 0.000 0.473 161 D N 0.451 120.675 120.400 -0.293 0.000 2.945 161 D HA -0.174 4.807 4.640 0.567 0.000 0.225 161 D C -0.072 176.100 176.300 -0.212 0.000 1.158 161 D CA 0.820 54.689 54.000 -0.219 0.000 0.805 161 D CB -1.334 39.349 40.800 -0.196 0.000 1.098 161 D HN 0.305 nan 8.370 nan 0.000 0.426 162 L N 0.642 121.743 121.223 -0.203 0.000 2.307 162 L HA 0.510 5.191 4.340 0.567 0.000 0.282 162 L C 0.898 177.760 176.870 -0.013 0.000 1.051 162 L CA -0.673 54.106 54.840 -0.102 0.000 0.804 162 L CB 1.460 43.459 42.059 -0.100 0.000 1.197 162 L HN -0.114 nan 8.230 nan 0.000 0.431 163 I N 1.769 122.332 120.570 -0.012 0.000 2.412 163 I HA 0.125 4.635 4.170 0.567 0.000 0.296 163 I C 0.047 176.214 176.117 0.084 0.000 0.987 163 I CA -0.481 60.806 61.300 -0.022 0.000 1.180 163 I CB 1.841 39.803 38.000 -0.064 0.000 1.340 163 I HN 0.623 nan 8.210 nan 0.000 0.455 164 Y N 5.639 125.896 120.300 -0.072 0.000 2.301 164 Y HA 0.097 5.007 4.550 0.600 0.000 0.295 164 Y C 1.433 177.344 175.900 0.019 0.000 1.126 164 Y CA 0.836 58.928 58.100 -0.013 0.000 1.154 164 Y CB 0.284 38.718 38.460 -0.043 0.000 1.075 164 Y HN 0.545 nan 8.280 nan 0.000 0.534 165 R N -0.197 120.233 120.500 -0.118 0.000 3.994 165 R HA -0.231 4.449 4.340 0.567 0.000 0.403 165 R C -0.689 175.526 176.300 -0.142 0.000 1.126 165 R CA 1.146 57.179 56.100 -0.113 0.000 1.143 165 R CB -2.141 28.120 30.300 -0.066 0.000 1.695 165 R HN 0.397 nan 8.270 nan 0.000 0.555 166 D N 0.243 120.461 120.400 -0.304 0.000 3.078 166 D HA 0.151 5.131 4.640 0.567 0.000 0.363 166 D C -0.910 175.449 176.300 0.097 0.000 1.391 166 D CA -0.459 53.482 54.000 -0.098 0.000 0.754 166 D CB 0.355 41.102 40.800 -0.088 0.000 1.238 166 D HN 0.052 nan 8.370 nan 0.000 0.500 167 L N 2.255 123.668 121.223 0.318 0.000 2.455 167 L HA 0.314 4.994 4.340 0.567 0.000 0.272 167 L C -0.118 176.630 176.870 -0.203 0.000 1.174 167 L CA 0.898 55.928 54.840 0.318 0.000 0.869 167 L CB -0.099 42.243 42.059 0.472 0.000 1.130 167 L HN 0.261 nan 8.230 nan 0.000 0.474 168 K N 3.026 123.293 120.400 -0.222 0.000 2.639 168 K HA 0.384 5.044 4.320 0.567 0.000 0.279 168 K C -2.823 173.713 176.600 -0.107 0.000 0.976 168 K CA -1.255 54.747 56.287 -0.475 0.000 0.861 168 K CB 0.641 32.826 32.500 -0.526 0.000 1.436 168 K HN 0.066 nan 8.250 nan 0.000 0.400 169 P HA -0.132 nan 4.420 nan 0.000 0.220 169 P C 0.342 177.726 177.300 0.141 0.000 1.148 169 P CA 1.197 64.370 63.100 0.121 0.000 0.803 169 P CB 0.159 31.991 31.700 0.220 0.000 0.782 170 E N -0.600 119.643 120.200 0.071 0.000 2.204 170 E HA -0.113 4.577 4.350 0.567 0.000 0.195 170 E C 1.117 177.732 176.600 0.025 0.000 0.990 170 E CA 0.889 57.280 56.400 -0.015 0.000 0.821 170 E CB -0.558 29.027 29.700 -0.192 0.000 0.750 170 E HN 0.262 nan 8.360 nan 0.000 0.477 171 N N -0.313 118.405 118.700 0.030 0.000 2.203 171 N HA 0.127 5.207 4.740 0.567 0.000 0.207 171 N C -0.691 174.861 175.510 0.070 0.000 1.130 171 N CA 0.096 53.179 53.050 0.056 0.000 0.861 171 N CB 0.730 39.248 38.487 0.051 0.000 1.005 171 N HN 0.100 nan 8.380 nan 0.000 0.507 172 L N 1.704 122.963 121.223 0.059 0.000 2.276 172 L HA 0.398 5.078 4.340 0.567 0.000 0.286 172 L C -0.421 176.482 176.870 0.056 0.000 1.024 172 L CA -0.371 54.491 54.840 0.036 0.000 0.826 172 L CB 1.365 43.416 42.059 -0.013 0.000 1.211 172 L HN -0.193 nan 8.230 nan 0.000 0.422 173 L N 4.310 125.585 121.223 0.086 0.000 2.334 173 L HA 0.505 5.185 4.340 0.567 0.000 0.275 173 L C 0.015 176.941 176.870 0.094 0.000 1.036 173 L CA -0.704 54.205 54.840 0.114 0.000 0.807 173 L CB 2.365 44.527 42.059 0.172 0.000 1.231 173 L HN 0.397 nan 8.230 nan 0.000 0.438 174 I N 1.988 122.623 120.570 0.108 0.000 2.315 174 I HA 0.176 4.687 4.170 0.567 0.000 0.291 174 I C 0.221 176.404 176.117 0.110 0.000 1.006 174 I CA -0.763 60.604 61.300 0.110 0.000 1.265 174 I CB 0.967 39.044 38.000 0.128 0.000 1.387 174 I HN 0.522 nan 8.210 nan 0.000 0.475 175 D N 5.016 125.492 120.400 0.127 0.000 2.451 175 D HA 0.058 5.039 4.640 0.567 0.000 0.259 175 D C 0.661 177.000 176.300 0.064 0.000 1.201 175 D CA -0.385 53.674 54.000 0.098 0.000 1.028 175 D CB 0.705 41.575 40.800 0.117 0.000 1.095 175 D HN 0.300 nan 8.370 nan 0.000 0.539 176 Q N -1.291 118.529 119.800 0.032 0.000 2.364 176 Q HA -0.084 4.596 4.340 0.567 0.000 0.207 176 Q C 1.153 177.130 176.000 -0.039 0.000 0.970 176 Q CA 1.495 57.285 55.803 -0.022 0.000 0.888 176 Q CB -0.115 28.570 28.738 -0.088 0.000 0.951 176 Q HN 0.483 nan 8.270 nan 0.000 0.469 177 Q N -1.713 118.110 119.800 0.039 0.000 2.319 177 Q HA 0.333 5.013 4.340 0.567 0.000 0.202 177 Q C 0.782 176.895 176.000 0.189 0.000 0.896 177 Q CA 0.632 56.496 55.803 0.101 0.000 0.942 177 Q CB 0.553 29.373 28.738 0.135 0.000 1.083 177 Q HN 0.389 nan 8.270 nan 0.000 0.510 178 G N -0.893 107.980 108.800 0.122 0.000 2.159 178 G HA2 -0.316 3.984 3.960 0.567 0.000 0.256 178 G HA3 -0.316 3.984 3.960 0.567 0.000 0.256 178 G C -0.328 174.743 174.900 0.284 0.000 0.977 178 G CA -0.118 45.041 45.100 0.098 0.000 0.652 178 G HN 0.292 nan 8.290 nan 0.000 0.531 179 Y N -0.270 120.178 120.300 0.246 0.000 2.374 179 Y HA 0.672 5.515 4.550 0.487 0.000 0.322 179 Y C 1.074 177.060 175.900 0.143 0.000 1.275 179 Y CA -1.255 56.980 58.100 0.224 0.000 1.307 179 Y CB 0.658 39.228 38.460 0.185 0.000 1.282 179 Y HN 0.019 nan 8.280 nan 0.000 0.509 180 I N 2.251 122.934 120.570 0.188 0.000 2.472 180 I HA 0.153 4.664 4.170 0.567 0.000 0.290 180 I C -0.364 175.873 176.117 0.200 0.000 1.016 180 I CA -0.789 60.563 61.300 0.086 0.000 1.348 180 I CB 1.001 38.961 38.000 -0.066 0.000 1.417 180 I HN 0.469 nan 8.210 nan 0.000 0.521 181 Q N 5.167 125.064 119.800 0.162 0.000 2.333 181 Q HA 0.364 5.044 4.340 0.567 0.000 0.268 181 Q C -0.858 175.237 176.000 0.158 0.000 1.007 181 Q CA -0.740 55.178 55.803 0.192 0.000 0.810 181 Q CB 2.670 31.515 28.738 0.179 0.000 1.264 181 Q HN 0.305 nan 8.270 nan 0.000 0.452 182 V N 2.871 122.890 119.914 0.174 0.000 2.439 182 V HA 0.168 4.628 4.120 0.567 0.000 0.271 182 V C 0.704 176.925 176.094 0.212 0.000 1.040 182 V CA 0.327 62.690 62.300 0.104 0.000 1.002 182 V CB 1.024 32.844 31.823 -0.004 0.000 1.000 182 V HN 0.703 nan 8.190 nan 0.000 0.477 183 T N 3.678 118.324 114.554 0.153 0.000 2.938 183 T HA 0.393 5.084 4.350 0.567 0.000 0.285 183 T C -0.523 174.222 174.700 0.075 0.000 1.028 183 T CA -0.281 61.953 62.100 0.224 0.000 1.005 183 T CB 1.054 70.054 68.868 0.219 0.000 1.157 183 T HN 0.968 nan 8.240 nan 0.000 0.550 184 D N 0.268 120.772 120.400 0.173 0.000 10.050 184 D HA -0.169 4.811 4.640 0.567 0.000 0.307 184 D C -1.113 175.070 176.300 -0.195 0.000 2.837 184 D CA 0.495 54.544 54.000 0.082 0.000 2.563 184 D CB -0.305 40.487 40.800 -0.013 0.000 1.087 184 D HN 0.540 nan 8.370 nan 0.000 0.825 185 F N 1.368 121.381 119.950 0.105 0.000 2.791 185 F HA 0.291 5.139 4.527 0.535 0.000 0.316 185 F C 1.895 177.677 175.800 -0.029 0.000 1.134 185 F CA 0.145 58.209 58.000 0.107 0.000 1.222 185 F CB 0.896 40.018 39.000 0.203 0.000 1.034 185 F HN 0.409 nan 8.300 nan 0.000 0.516 186 G N -0.117 108.625 108.800 -0.097 0.000 2.462 186 G HA2 -0.240 4.061 3.960 0.567 0.000 0.220 186 G HA3 -0.240 4.061 3.960 0.567 0.000 0.220 186 G C 1.110 175.726 174.900 -0.472 0.000 1.121 186 G CA 0.980 45.921 45.100 -0.265 0.000 0.758 186 G HN 0.286 nan 8.290 nan 0.000 0.559 187 F N 0.932 120.797 119.950 -0.142 0.000 2.678 187 F HA 0.580 5.447 4.527 0.566 0.000 0.305 187 F C 1.465 177.148 175.800 -0.196 0.000 1.090 187 F CA -1.237 56.588 58.000 -0.291 0.000 1.272 187 F CB -0.068 38.754 39.000 -0.297 0.000 1.060 187 F HN 0.136 nan 8.300 nan 0.000 0.576 188 A N 1.428 124.284 122.820 0.061 0.000 2.462 188 A HA 0.419 5.079 4.320 0.567 0.000 0.243 188 A C 0.281 177.981 177.584 0.194 0.000 1.076 188 A CA 0.061 52.196 52.037 0.164 0.000 0.773 188 A CB 0.200 19.432 19.000 0.386 0.000 1.010 188 A HN 0.302 nan 8.150 nan 0.000 0.493 189 K N 1.366 121.863 120.400 0.162 0.000 2.535 189 K HA 0.378 5.038 4.320 0.567 0.000 0.251 189 K C -0.828 175.824 176.600 0.087 0.000 0.942 189 K CA -0.575 55.806 56.287 0.157 0.000 0.798 189 K CB 1.522 34.095 32.500 0.122 0.000 1.267 189 K HN 0.762 nan 8.250 nan 0.000 0.434 190 R N 3.265 123.821 120.500 0.094 0.000 2.210 190 R HA 0.391 5.071 4.340 0.567 0.000 0.338 190 R C -1.476 174.818 176.300 -0.010 0.000 1.062 190 R CA -0.363 55.702 56.100 -0.058 0.000 0.902 190 R CB 1.070 31.180 30.300 -0.316 0.000 1.050 190 R HN 0.342 nan 8.270 nan 0.000 0.461 191 V N 4.845 124.720 119.914 -0.064 0.000 2.711 191 V HA 0.355 4.815 4.120 0.567 0.000 0.304 191 V C -1.430 174.606 176.094 -0.097 0.000 1.097 191 V CA -0.881 61.384 62.300 -0.059 0.000 0.906 191 V CB 2.071 33.846 31.823 -0.080 0.000 1.015 191 V HN 0.753 nan 8.190 nan 0.000 0.427 192 K N 5.082 125.438 120.400 -0.073 0.000 2.211 192 K HA 0.742 5.403 4.320 0.567 0.000 0.275 192 K C 0.651 177.197 176.600 -0.090 0.000 1.024 192 K CA 0.545 56.784 56.287 -0.079 0.000 0.887 192 K CB 1.460 33.930 32.500 -0.050 0.000 1.084 192 K HN 1.422 nan 8.250 nan 0.000 0.463 193 G N 2.759 111.491 108.800 -0.114 0.000 2.509 193 G HA2 -0.291 4.009 3.960 0.567 0.000 0.259 193 G HA3 -0.291 4.009 3.960 0.567 0.000 0.259 193 G C -0.628 174.124 174.900 -0.246 0.000 1.169 193 G CA -0.566 44.449 45.100 -0.142 0.000 0.953 193 G HN 0.585 nan 8.290 nan 0.000 0.563 194 R N -0.137 120.158 120.500 -0.341 0.000 2.598 194 R HA 0.714 5.394 4.340 0.567 0.000 0.279 194 R C -0.139 175.570 176.300 -0.986 0.000 0.984 194 R CA 0.123 55.827 56.100 -0.660 0.000 0.999 194 R CB 1.748 31.599 30.300 -0.749 0.000 1.114 194 R HN 0.695 nan 8.270 nan 0.000 0.493 195 T N 0.219 114.015 114.554 -1.263 0.000 2.812 195 T HA 0.564 5.255 4.350 0.567 0.000 0.294 195 T C -1.419 172.496 174.700 -1.308 0.000 1.159 195 T CA -0.598 60.837 62.100 -1.108 0.000 1.008 195 T CB 0.951 69.474 68.868 -0.575 0.000 1.289 195 T HN 0.442 nan 8.240 nan 0.000 0.514 199 C N 1.598 120.741 119.300 -0.262 0.000 3.288 199 C HA 1.090 5.890 4.460 0.567 0.000 0.318 199 C C 0.451 175.126 174.990 -0.525 0.000 1.356 199 C CA -0.009 58.660 59.018 -0.581 0.000 1.359 199 C CB 1.116 28.193 27.740 -1.105 0.000 1.688 199 C HN 2.313 nan 8.230 nan 0.000 0.467 200 G N 0.777 109.242 108.800 -0.558 0.000 2.280 200 G HA2 0.439 4.739 3.960 0.567 0.000 0.277 200 G HA3 0.439 4.739 3.960 0.567 0.000 0.277 200 G C -0.950 173.950 174.900 0.000 0.000 1.288 200 G CA -0.023 44.960 45.100 -0.196 0.000 1.075 200 G HN 1.360 nan 8.290 nan 0.000 0.480 201 T N 2.449 117.065 114.554 0.104 0.000 2.824 201 T HA 0.599 5.289 4.350 0.567 0.000 0.282 201 T C -1.549 173.307 174.700 0.260 0.000 0.993 201 T CA -0.701 61.506 62.100 0.178 0.000 0.967 201 T CB 2.431 71.402 68.868 0.172 0.000 0.960 201 T HN 0.265 nan 8.240 nan 0.000 0.441 202 P HA -0.169 nan 4.420 nan 0.000 0.217 202 P C 1.202 178.705 177.300 0.339 0.000 1.162 202 P CA 1.248 64.564 63.100 0.359 0.000 0.901 202 P CB 0.255 32.071 31.700 0.194 0.000 0.793 203 E N -2.459 117.934 120.200 0.323 0.000 2.209 203 E HA -0.176 4.514 4.350 0.567 0.000 0.196 203 E C 1.330 178.075 176.600 0.240 0.000 0.993 203 E CA 1.112 57.691 56.400 0.299 0.000 0.819 203 E CB -0.626 29.257 29.700 0.305 0.000 0.745 203 E HN 0.459 nan 8.360 nan 0.000 0.477 204 Y N -0.532 119.936 120.300 0.279 0.000 2.449 204 Y HA 0.237 5.130 4.550 0.571 0.000 0.254 204 Y C 0.222 176.303 175.900 0.301 0.000 1.140 204 Y CA -0.299 57.989 58.100 0.314 0.000 1.272 204 Y CB 0.363 38.970 38.460 0.246 0.000 1.114 204 Y HN -0.118 nan 8.280 nan 0.000 0.525 205 L N 1.097 122.476 121.223 0.259 0.000 2.462 205 L HA 0.240 4.921 4.340 0.567 0.000 0.272 205 L C 0.762 177.481 176.870 -0.252 0.000 1.166 205 L CA -0.559 54.274 54.840 -0.011 0.000 0.880 205 L CB 0.276 42.276 42.059 -0.098 0.000 1.142 205 L HN 0.086 nan 8.230 nan 0.000 0.473 206 A N 6.351 128.825 122.820 -0.575 0.000 2.425 206 A HA 0.321 4.981 4.320 0.567 0.000 0.242 206 A C -1.343 175.705 177.584 -0.894 0.000 1.077 206 A CA -1.131 50.143 52.037 -1.271 0.000 0.781 206 A CB -0.009 18.466 19.000 -0.875 0.000 1.020 206 A HN 0.627 nan 8.150 nan 0.000 0.494 207 P HA -0.155 nan 4.420 nan 0.000 0.218 207 P C 0.740 177.801 177.300 -0.398 0.000 1.148 207 P CA 1.461 64.217 63.100 -0.574 0.000 0.822 207 P CB 0.110 31.510 31.700 -0.500 0.000 0.784 208 E N -0.189 119.783 120.200 -0.380 0.000 2.085 208 E HA -0.160 4.531 4.350 0.567 0.000 0.194 208 E C 2.082 178.539 176.600 -0.239 0.000 0.994 208 E CA 1.089 57.346 56.400 -0.237 0.000 0.801 208 E CB -0.974 28.619 29.700 -0.179 0.000 0.743 208 E HN 0.306 nan 8.360 nan 0.000 0.453 209 I N 0.204 120.531 120.570 -0.404 0.000 2.286 209 I HA -0.204 4.306 4.170 0.567 0.000 0.245 209 I C 2.177 178.108 176.117 -0.310 0.000 1.104 209 I CA 0.876 61.922 61.300 -0.424 0.000 1.397 209 I CB -0.214 37.412 38.000 -0.623 0.000 1.072 209 I HN 0.067 nan 8.210 nan 0.000 0.417 210 I N 0.616 120.966 120.570 -0.367 0.000 2.286 210 I HA -0.271 4.239 4.170 0.567 0.000 0.248 210 I C 2.022 177.990 176.117 -0.248 0.000 1.115 210 I CA 1.473 62.542 61.300 -0.385 0.000 1.392 210 I CB -0.112 37.640 38.000 -0.413 0.000 1.065 210 I HN 0.197 nan 8.210 nan 0.000 0.418 211 L N -0.521 120.585 121.223 -0.194 0.000 2.612 211 L HA 0.086 4.766 4.340 0.567 0.000 0.230 211 L C 1.196 178.028 176.870 -0.062 0.000 1.140 211 L CA 0.040 54.809 54.840 -0.118 0.000 0.896 211 L CB -0.076 41.918 42.059 -0.109 0.000 1.065 211 L HN 0.229 nan 8.230 nan 0.000 0.447 212 S N 0.264 115.934 115.700 -0.051 0.000 3.698 212 S HA -0.113 4.697 4.470 0.567 0.000 0.338 212 S C 0.407 175.067 174.600 0.101 0.000 1.089 212 S CA 0.551 58.769 58.200 0.030 0.000 0.991 212 S CB -0.753 62.454 63.200 0.011 0.000 0.909 212 S HN 0.323 nan 8.310 nan 0.000 0.485 213 K N 0.849 121.301 120.400 0.085 0.000 2.109 213 K HA 0.566 5.226 4.320 0.567 0.000 0.243 213 K C 1.071 177.747 176.600 0.127 0.000 1.006 213 K CA 0.044 56.399 56.287 0.114 0.000 0.917 213 K CB 0.010 32.532 32.500 0.037 0.000 1.081 213 K HN 0.317 nan 8.250 nan 0.000 0.468 214 G N 0.794 109.605 108.800 0.018 0.000 2.432 214 G HA2 0.267 4.568 3.960 0.567 0.000 0.239 214 G HA3 0.267 4.568 3.960 0.567 0.000 0.239 214 G C -0.615 174.108 174.900 -0.295 0.000 1.291 214 G CA 0.058 44.817 45.100 -0.567 0.000 0.863 214 G HN 0.537 nan 8.290 nan 0.000 0.560 215 Y N 0.374 120.401 120.300 -0.455 0.000 2.665 215 Y HA 0.773 5.663 4.550 0.565 0.000 0.336 215 Y C -0.188 175.529 175.900 -0.304 0.000 1.085 215 Y CA -1.538 56.383 58.100 -0.298 0.000 1.096 215 Y CB 1.441 39.760 38.460 -0.235 0.000 1.301 215 Y HN 0.649 nan 8.280 nan 0.000 0.493 216 N N -0.948 117.741 118.700 -0.019 0.000 3.439 216 N HA 0.296 5.376 4.740 0.567 0.000 0.343 216 N C -0.395 175.086 175.510 -0.049 0.000 1.597 216 N CA -0.984 51.998 53.050 -0.115 0.000 0.733 216 N CB 0.780 39.188 38.487 -0.132 0.000 1.973 216 N HN 0.655 nan 8.380 nan 0.000 0.646 217 K N -0.567 119.722 120.400 -0.186 0.000 2.442 217 K HA 0.057 4.717 4.320 0.567 0.000 0.198 217 K C 1.511 177.989 176.600 -0.203 0.000 1.044 217 K CA 1.132 57.187 56.287 -0.387 0.000 0.948 217 K CB -0.421 31.579 32.500 -0.833 0.000 0.762 217 K HN 0.561 nan 8.250 nan 0.000 0.472 218 A N 1.233 124.074 122.820 0.034 0.000 2.076 218 A HA -0.137 4.523 4.320 0.567 0.000 0.220 218 A C 2.285 179.996 177.584 0.212 0.000 1.160 218 A CA 1.628 53.810 52.037 0.242 0.000 0.653 218 A CB -0.774 18.348 19.000 0.203 0.000 0.801 218 A HN 0.240 nan 8.150 nan 0.000 0.455 219 V N -2.211 117.742 119.914 0.066 0.000 2.594 219 V HA -0.199 4.261 4.120 0.567 0.000 0.253 219 V C 1.667 177.824 176.094 0.105 0.000 1.069 219 V CA 2.347 64.666 62.300 0.030 0.000 1.082 219 V CB -0.759 30.968 31.823 -0.160 0.000 0.680 219 V HN 0.377 nan 8.190 nan 0.000 0.469 220 D N -0.004 120.360 120.400 -0.060 0.000 2.144 220 D HA -0.108 4.873 4.640 0.567 0.000 0.200 220 D C 1.828 178.150 176.300 0.037 0.000 0.978 220 D CA 1.749 55.608 54.000 -0.235 0.000 0.833 220 D CB -0.336 39.929 40.800 -0.891 0.000 0.961 220 D HN 0.732 nan 8.370 nan 0.000 0.470 221 W N 0.538 122.038 121.300 0.333 0.000 2.388 221 W HA -0.086 4.914 4.660 0.566 0.000 0.294 221 W C 2.386 179.133 176.519 0.379 0.000 1.212 221 W CA -0.199 57.380 57.345 0.389 0.000 1.271 221 W CB -0.436 29.224 29.460 0.333 0.000 1.126 221 W HN 0.072 nan 8.180 nan 0.000 0.535 222 W N 1.520 123.044 121.300 0.374 0.000 2.358 222 W HA -0.214 4.785 4.660 0.565 0.000 0.303 222 W C 2.043 178.723 176.519 0.267 0.000 1.208 222 W CA 2.426 59.930 57.345 0.265 0.000 1.274 222 W CB -0.894 28.665 29.460 0.164 0.000 1.138 222 W HN -0.086 nan 8.180 nan 0.000 0.515 223 A N 1.093 124.270 122.820 0.595 0.000 1.933 223 A HA -0.225 4.435 4.320 0.567 0.000 0.218 223 A C 2.010 179.890 177.584 0.493 0.000 1.175 223 A CA 1.808 54.188 52.037 0.571 0.000 0.628 223 A CB -1.213 18.127 19.000 0.566 0.000 0.814 223 A HN 0.347 nan 8.150 nan 0.000 0.444 224 L N 0.241 121.766 121.223 0.503 0.000 2.042 224 L HA -0.090 4.590 4.340 0.567 0.000 0.210 224 L C 2.408 179.447 176.870 0.283 0.000 1.076 224 L CA 2.388 57.493 54.840 0.442 0.000 0.749 224 L CB -1.058 41.347 42.059 0.576 0.000 0.893 224 L HN 0.314 nan 8.230 nan 0.000 0.432 225 G N -1.108 107.797 108.800 0.174 0.000 2.469 225 G HA2 -0.237 4.063 3.960 0.567 0.000 0.219 225 G HA3 -0.237 4.063 3.960 0.567 0.000 0.219 225 G C 1.516 176.382 174.900 -0.057 0.000 1.150 225 G CA 1.229 46.323 45.100 -0.010 0.000 0.763 225 G HN 0.363 nan 8.290 nan 0.000 0.561 226 V N 0.634 120.471 119.914 -0.130 0.000 2.343 226 V HA -0.131 4.329 4.120 0.567 0.000 0.247 226 V C 2.672 178.749 176.094 -0.028 0.000 1.051 226 V CA 1.622 63.769 62.300 -0.256 0.000 1.036 226 V CB -0.531 30.938 31.823 -0.590 0.000 0.654 226 V HN 0.344 nan 8.190 nan 0.000 0.451 227 L N -0.118 121.268 121.223 0.271 0.000 2.017 227 L HA -0.133 4.548 4.340 0.567 0.000 0.208 227 L C 2.190 179.206 176.870 0.243 0.000 1.073 227 L CA 1.898 56.981 54.840 0.406 0.000 0.745 227 L CB -0.433 41.882 42.059 0.425 0.000 0.894 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.835 118.842 120.570 0.178 0.000 2.142 228 I HA -0.343 4.167 4.170 0.567 0.000 0.240 228 I C 2.387 178.516 176.117 0.020 0.000 1.078 228 I CA 1.641 62.987 61.300 0.076 0.000 1.343 228 I CB -0.556 37.408 38.000 -0.061 0.000 1.046 228 I HN 0.326 nan 8.210 nan 0.000 0.405 229 Y N 1.741 122.001 120.300 -0.067 0.000 2.081 229 Y HA -0.354 4.535 4.550 0.564 0.000 0.280 229 Y C 2.606 178.518 175.900 0.021 0.000 1.163 229 Y CA 2.241 60.364 58.100 0.037 0.000 1.135 229 Y CB -0.463 38.008 38.460 0.018 0.000 0.970 229 Y HN 0.186 nan 8.280 nan 0.000 0.498 230 E N -0.471 119.906 120.200 0.295 0.000 2.085 230 E HA -0.262 4.429 4.350 0.567 0.000 0.194 230 E C 2.220 178.813 176.600 -0.010 0.000 0.994 230 E CA 1.771 58.267 56.400 0.159 0.000 0.801 230 E CB -0.239 29.571 29.700 0.182 0.000 0.743 230 E HN 0.561 nan 8.360 nan 0.000 0.453 231 M N -0.137 119.463 119.600 0.000 0.000 2.117 231 M HA -0.157 4.663 4.480 0.567 0.000 0.262 231 M C 2.402 178.618 176.300 -0.139 0.000 1.065 231 M CA 1.622 56.847 55.300 -0.125 0.000 1.114 231 M CB -0.113 32.577 32.600 0.150 0.000 1.361 231 M HN 0.207 nan 8.290 nan 0.000 0.408 232 A N -0.356 122.419 122.820 -0.074 0.000 1.970 232 A HA 0.180 4.841 4.320 0.567 0.000 0.216 232 A C 2.224 179.875 177.584 0.112 0.000 1.170 232 A CA 1.481 53.470 52.037 -0.080 0.000 0.645 232 A CB -0.521 18.187 19.000 -0.488 0.000 0.816 232 A HN 0.473 nan 8.150 nan 0.000 0.447 233 A N -2.249 120.580 122.820 0.015 0.000 1.997 233 A HA 0.424 5.084 4.320 0.567 0.000 0.212 233 A C 1.950 179.318 177.584 -0.360 0.000 1.178 233 A CA 1.378 53.281 52.037 -0.224 0.000 0.698 233 A CB -0.518 17.953 19.000 -0.882 0.000 0.842 233 A HN 1.769 nan 8.150 nan 0.000 0.458 234 G N -2.416 106.211 108.800 -0.289 0.000 2.175 234 G HA2 -0.234 4.066 3.960 0.567 0.000 0.244 234 G HA3 -0.234 4.066 3.960 0.567 0.000 0.244 234 G C 0.065 174.920 174.900 -0.076 0.000 0.982 234 G CA 0.648 45.628 45.100 -0.200 0.000 0.641 234 G HN 1.559 nan 8.290 nan 0.000 0.527 235 Y N -1.963 118.347 120.300 0.017 0.000 2.597 235 Y HA 0.805 5.696 4.550 0.569 0.000 0.340 235 Y C -2.947 173.055 175.900 0.170 0.000 1.097 235 Y CA -3.205 54.887 58.100 -0.014 0.000 1.037 235 Y CB 0.508 38.876 38.460 -0.154 0.000 1.305 235 Y HN 0.061 nan 8.280 nan 0.000 0.463 236 P HA 0.230 nan 4.420 nan 0.000 0.276 236 P C -2.179 175.091 177.300 -0.051 0.000 1.261 236 P CA -1.764 61.412 63.100 0.127 0.000 0.800 236 P CB 0.824 32.575 31.700 0.086 0.000 1.066 237 P HA -0.002 nan 4.420 nan 0.000 0.222 237 P C -0.404 176.199 177.300 -1.161 0.000 1.153 237 P CA 1.393 63.544 63.100 -1.582 0.000 0.798 237 P CB 0.058 30.481 31.700 -2.129 0.000 0.796 238 F N 1.159 121.013 119.950 -0.160 0.000 2.610 238 F HA 0.425 5.291 4.527 0.566 0.000 0.355 238 F C -0.029 175.803 175.800 0.053 0.000 1.140 238 F CA -1.435 56.511 58.000 -0.090 0.000 1.037 238 F CB 0.713 39.687 39.000 -0.044 0.000 1.287 238 F HN -0.207 nan 8.300 nan 0.000 0.457 239 F N 0.880 120.873 119.950 0.071 0.000 2.603 239 F HA 1.032 5.899 4.527 0.567 0.000 0.317 239 F C -0.714 175.095 175.800 0.014 0.000 1.066 239 F CA -1.459 56.569 58.000 0.047 0.000 0.941 239 F CB 1.576 40.600 39.000 0.040 0.000 1.291 239 F HN 0.623 nan 8.300 nan 0.000 0.472 240 A N 1.466 124.412 122.820 0.209 0.000 2.467 240 A HA 0.461 5.121 4.320 0.567 0.000 0.301 240 A C -0.712 176.945 177.584 0.122 0.000 1.126 240 A CA -0.428 51.657 52.037 0.081 0.000 0.632 240 A CB 0.457 19.439 19.000 -0.031 0.000 1.331 240 A HN 0.681 nan 8.150 nan 0.000 0.482 241 D N -0.090 120.345 120.400 0.058 0.000 2.271 241 D HA 0.112 5.092 4.640 0.567 0.000 0.206 241 D C -0.122 176.188 176.300 0.017 0.000 0.967 241 D CA 1.222 55.251 54.000 0.049 0.000 0.867 241 D CB 0.350 41.170 40.800 0.034 0.000 0.960 241 D HN 0.356 nan 8.370 nan 0.000 0.509 242 Q N -0.411 119.378 119.800 -0.018 0.000 2.342 242 Q HA 0.294 4.974 4.340 0.567 0.000 0.267 242 Q C -1.882 174.034 176.000 -0.138 0.000 1.038 242 Q CA -2.008 53.762 55.803 -0.055 0.000 0.832 242 Q CB 1.801 30.509 28.738 -0.049 0.000 1.323 242 Q HN -0.148 nan 8.270 nan 0.000 0.448 243 P HA -0.129 nan 4.420 nan 0.000 0.216 243 P C 1.354 178.138 177.300 -0.860 0.000 1.150 243 P CA 1.011 63.813 63.100 -0.497 0.000 0.843 243 P CB 0.245 31.720 31.700 -0.376 0.000 0.787 244 I N -0.581 119.719 120.570 -0.449 0.000 2.264 244 I HA -0.346 4.164 4.170 0.567 0.000 0.248 244 I C 1.980 177.990 176.117 -0.178 0.000 1.111 244 I CA 1.753 62.912 61.300 -0.236 0.000 1.382 244 I CB -0.181 37.789 38.000 -0.050 0.000 1.060 244 I HN -0.019 nan 8.210 nan 0.000 0.418 245 Q N 0.471 120.173 119.800 -0.163 0.000 2.119 245 Q HA -0.158 4.522 4.340 0.567 0.000 0.201 245 Q C 2.236 178.169 176.000 -0.112 0.000 0.972 245 Q CA 1.730 57.470 55.803 -0.105 0.000 0.847 245 Q CB -0.098 28.591 28.738 -0.081 0.000 0.903 245 Q HN 0.586 nan 8.270 nan 0.000 0.433 246 I N -0.182 120.282 120.570 -0.178 0.000 2.179 246 I HA -0.278 4.232 4.170 0.567 0.000 0.242 246 I C 1.789 177.881 176.117 -0.042 0.000 1.088 246 I CA 1.064 62.303 61.300 -0.101 0.000 1.357 246 I CB -0.365 37.569 38.000 -0.111 0.000 1.051 246 I HN 0.179 nan 8.210 nan 0.000 0.409 247 Y N 1.454 121.722 120.300 -0.053 0.000 2.165 247 Y HA -0.234 4.655 4.550 0.566 0.000 0.286 247 Y C 2.545 178.370 175.900 -0.125 0.000 1.155 247 Y CA 0.881 58.921 58.100 -0.100 0.000 1.164 247 Y CB -1.232 37.182 38.460 -0.076 0.000 0.978 247 Y HN 0.277 nan 8.280 nan 0.000 0.513 248 E N 0.284 120.512 120.200 0.047 0.000 2.085 248 E HA -0.206 4.485 4.350 0.567 0.000 0.194 248 E C 2.083 178.652 176.600 -0.052 0.000 0.994 248 E CA 1.463 57.857 56.400 -0.009 0.000 0.801 248 E CB -0.205 29.485 29.700 -0.017 0.000 0.743 248 E HN 0.468 nan 8.360 nan 0.000 0.453 249 K N 0.522 120.886 120.400 -0.061 0.000 2.057 249 K HA -0.127 4.533 4.320 0.567 0.000 0.207 249 K C 2.181 178.627 176.600 -0.256 0.000 1.049 249 K CA 1.120 57.368 56.287 -0.065 0.000 0.931 249 K CB -0.159 32.364 32.500 0.038 0.000 0.714 249 K HN 0.131 nan 8.250 nan 0.000 0.440 250 I N 1.096 121.389 120.570 -0.462 0.000 2.226 250 I HA -0.251 4.259 4.170 0.567 0.000 0.245 250 I C 2.328 178.217 176.117 -0.380 0.000 1.100 250 I CA 1.127 61.947 61.300 -0.799 0.000 1.374 250 I CB -0.386 37.300 38.000 -0.523 0.000 1.057 250 I HN 0.025 nan 8.210 nan 0.000 0.413 251 V N -1.782 117.997 119.914 -0.225 0.000 2.719 251 V HA -0.143 4.317 4.120 0.567 0.000 0.252 251 V C 2.563 178.604 176.094 -0.089 0.000 1.065 251 V CA 1.530 63.739 62.300 -0.153 0.000 1.086 251 V CB -0.923 30.829 31.823 -0.119 0.000 0.700 251 V HN 0.515 nan 8.190 nan 0.000 0.467 252 S N 1.693 117.349 115.700 -0.073 0.000 2.353 252 S HA 0.031 4.842 4.470 0.567 0.000 0.222 252 S C 2.156 176.760 174.600 0.007 0.000 1.035 252 S CA 2.361 60.545 58.200 -0.027 0.000 1.025 252 S CB -1.111 62.079 63.200 -0.016 0.000 0.902 252 S HN 1.937 nan 8.310 nan 0.000 0.440 253 G N 1.262 110.066 108.800 0.007 0.000 2.184 253 G HA2 -0.306 3.994 3.960 0.567 0.000 0.264 253 G HA3 -0.306 3.994 3.960 0.567 0.000 0.264 253 G C 0.069 175.090 174.900 0.202 0.000 0.975 253 G CA 0.472 45.660 45.100 0.147 0.000 0.642 253 G HN 0.702 nan 8.290 nan 0.000 0.536 254 K N 0.452 120.919 120.400 0.112 0.000 2.440 254 K HA 0.270 4.931 4.320 0.567 0.000 0.275 254 K C 0.151 176.784 176.600 0.054 0.000 1.082 254 K CA 0.464 56.782 56.287 0.052 0.000 1.135 254 K CB 0.789 33.297 32.500 0.014 0.000 0.864 254 K HN 0.149 nan 8.250 nan 0.000 0.479 255 V N 4.905 124.756 119.914 -0.105 0.000 2.540 255 V HA 0.357 4.817 4.120 0.567 0.000 0.302 255 V C -0.039 175.736 176.094 -0.532 0.000 1.035 255 V CA -1.005 61.070 62.300 -0.376 0.000 0.873 255 V CB 1.759 33.264 31.823 -0.530 0.000 0.992 255 V HN 0.640 nan 8.190 nan 0.000 0.428 256 R N 2.883 123.077 120.500 -0.510 0.000 2.589 256 R HA 0.628 5.308 4.340 0.567 0.000 0.293 256 R C -1.321 174.662 176.300 -0.528 0.000 0.963 256 R CA -0.455 55.378 56.100 -0.445 0.000 0.905 256 R CB 1.784 31.956 30.300 -0.214 0.000 1.144 256 R HN 0.506 nan 8.270 nan 0.000 0.459 257 F N 1.831 121.691 119.950 -0.150 0.000 2.458 257 F HA 0.427 5.293 4.527 0.566 0.000 0.330 257 F C -1.478 173.971 175.800 -0.584 0.000 1.082 257 F CA -2.661 55.060 58.000 -0.465 0.000 0.995 257 F CB 0.460 39.226 39.000 -0.391 0.000 1.170 257 F HN 0.235 nan 8.300 nan 0.000 0.478 258 P HA -0.002 nan 4.420 nan 0.000 0.264 258 P C 0.714 177.721 177.300 -0.489 0.000 1.183 258 P CA 0.264 62.929 63.100 -0.724 0.000 0.763 258 P CB 0.626 31.530 31.700 -1.327 0.000 0.807 259 S N 2.406 117.971 115.700 -0.224 0.000 2.420 259 S HA -0.270 4.540 4.470 0.567 0.000 0.237 259 S C 1.569 176.162 174.600 -0.012 0.000 1.023 259 S CA 1.656 59.811 58.200 -0.075 0.000 0.991 259 S CB -1.315 61.880 63.200 -0.010 0.000 0.792 259 S HN 0.715 nan 8.310 nan 0.000 0.488 260 H N -0.699 118.392 119.070 0.036 0.000 2.559 260 H HA 0.327 5.223 4.556 0.566 0.000 0.273 260 H C -0.013 175.433 175.328 0.196 0.000 1.000 260 H CA -0.207 55.896 56.048 0.091 0.000 1.195 260 H CB -0.731 29.079 29.762 0.080 0.000 1.368 260 H HN 0.320 nan 8.280 nan 0.000 0.592 261 F N 2.849 122.660 119.950 -0.232 0.000 2.495 261 F HA 0.141 5.010 4.527 0.570 0.000 0.365 261 F C 1.033 176.757 175.800 -0.125 0.000 1.090 261 F CA -0.840 57.043 58.000 -0.196 0.000 1.235 261 F CB 0.367 39.154 39.000 -0.355 0.000 1.119 261 F HN 0.312 nan 8.300 nan 0.000 0.562 262 S N 1.348 117.074 115.700 0.044 0.000 2.576 262 S HA 0.053 4.863 4.470 0.567 0.000 0.272 262 S C 1.336 175.914 174.600 -0.037 0.000 1.352 262 S CA -0.123 58.091 58.200 0.023 0.000 1.021 262 S CB 0.846 64.084 63.200 0.065 0.000 0.887 262 S HN 0.717 nan 8.310 nan 0.000 0.542 263 S N 0.717 116.411 115.700 -0.011 0.000 2.383 263 S HA -0.137 4.673 4.470 0.567 0.000 0.227 263 S C 1.119 175.691 174.600 -0.046 0.000 1.026 263 S CA 1.145 59.324 58.200 -0.035 0.000 0.981 263 S CB -0.799 62.399 63.200 -0.004 0.000 0.818 263 S HN 0.760 nan 8.310 nan 0.000 0.472 264 D N 1.505 121.918 120.400 0.022 0.000 2.117 264 D HA -0.029 4.952 4.640 0.567 0.000 0.197 264 D C 1.909 178.175 176.300 -0.057 0.000 0.987 264 D CA 0.954 55.026 54.000 0.120 0.000 0.829 264 D CB -0.554 40.406 40.800 0.266 0.000 0.961 264 D HN 0.378 nan 8.370 nan 0.000 0.460 265 L N 1.428 122.464 121.223 -0.312 0.000 2.017 265 L HA -0.144 4.537 4.340 0.567 0.000 0.208 265 L C 1.876 178.297 176.870 -0.749 0.000 1.073 265 L CA 1.795 56.091 54.840 -0.907 0.000 0.745 265 L CB -0.414 41.041 42.059 -1.006 0.000 0.894 265 L HN -0.132 nan 8.230 nan 0.000 0.432 266 K N -0.606 119.428 120.400 -0.611 0.000 2.063 266 K HA -0.237 4.423 4.320 0.567 0.000 0.208 266 K C 1.887 178.167 176.600 -0.532 0.000 1.048 266 K CA 1.806 57.567 56.287 -0.877 0.000 0.928 266 K CB -0.333 31.735 32.500 -0.721 0.000 0.713 266 K HN 0.457 nan 8.250 nan 0.000 0.442 267 D N 0.747 120.982 120.400 -0.275 0.000 2.117 267 D HA -0.160 4.820 4.640 0.567 0.000 0.198 267 D C 1.849 178.028 176.300 -0.203 0.000 0.982 267 D CA 0.538 54.468 54.000 -0.117 0.000 0.828 267 D CB 0.056 40.893 40.800 0.061 0.000 0.967 267 D HN -0.008 nan 8.370 nan 0.000 0.464 268 L N 0.335 121.320 121.223 -0.395 0.000 2.012 268 L HA -0.125 4.555 4.340 0.567 0.000 0.210 268 L C 2.011 178.611 176.870 -0.450 0.000 1.073 268 L CA 1.681 56.099 54.840 -0.703 0.000 0.748 268 L CB -0.634 40.885 42.059 -0.899 0.000 0.891 268 L HN 0.217 nan 8.230 nan 0.000 0.431 269 L N -1.052 119.935 121.223 -0.393 0.000 2.093 269 L HA -0.144 4.537 4.340 0.567 0.000 0.208 269 L C 2.724 179.564 176.870 -0.050 0.000 1.085 269 L CA 1.028 55.759 54.840 -0.182 0.000 0.755 269 L CB -0.536 41.499 42.059 -0.040 0.000 0.904 269 L HN 0.230 nan 8.230 nan 0.000 0.435 270 R N 0.299 120.780 120.500 -0.031 0.000 2.120 270 R HA -0.152 4.528 4.340 0.567 0.000 0.234 270 R C 1.766 178.012 176.300 -0.089 0.000 1.123 270 R CA 1.717 57.832 56.100 0.026 0.000 0.975 270 R CB -0.407 29.919 30.300 0.043 0.000 0.866 270 R HN 0.497 nan 8.270 nan 0.000 0.446 271 N N -0.197 118.340 118.700 -0.271 0.000 2.415 271 N HA 0.020 5.101 4.740 0.567 0.000 0.176 271 N C 1.450 176.837 175.510 -0.206 0.000 1.042 271 N CA 0.344 53.128 53.050 -0.444 0.000 0.902 271 N CB 0.250 37.940 38.487 -1.328 0.000 0.986 271 N HN 0.096 nan 8.380 nan 0.000 0.447 272 L N 0.107 121.256 121.223 -0.125 0.000 2.145 272 L HA 0.098 4.779 4.340 0.567 0.000 0.201 272 L C 0.700 177.569 176.870 -0.001 0.000 1.075 272 L CA 0.589 55.455 54.840 0.043 0.000 0.773 272 L CB -0.085 42.002 42.059 0.046 0.000 0.936 272 L HN 0.125 nan 8.230 nan 0.000 0.451 273 L N 1.411 122.511 121.223 -0.205 0.000 2.821 273 L HA 0.091 4.771 4.340 0.567 0.000 0.239 273 L C -0.013 176.850 176.870 -0.012 0.000 1.391 273 L CA -0.246 54.260 54.840 -0.557 0.000 1.231 273 L CB -0.511 41.199 42.059 -0.581 0.000 1.598 273 L HN 0.198 nan 8.230 nan 0.000 0.428 274 Q N 0.105 120.070 119.800 0.276 0.000 2.340 274 Q HA 0.112 4.792 4.340 0.567 0.000 0.259 274 Q C 0.562 176.829 176.000 0.444 0.000 0.964 274 Q CA 0.044 56.032 55.803 0.307 0.000 0.900 274 Q CB 1.870 30.726 28.738 0.197 0.000 1.228 274 Q HN 0.140 nan 8.270 nan 0.000 0.449 275 V N 3.416 123.547 119.914 0.360 0.000 2.469 275 V HA -0.108 4.352 4.120 0.567 0.000 0.251 275 V C 0.235 176.391 176.094 0.103 0.000 1.064 275 V CA 1.988 64.392 62.300 0.175 0.000 1.066 275 V CB -0.064 31.811 31.823 0.088 0.000 0.667 275 V HN 0.876 nan 8.190 nan 0.000 0.461 276 D N -0.083 120.391 120.400 0.123 0.000 2.352 276 D HA 0.117 5.097 4.640 0.567 0.000 0.245 276 D C 1.156 177.520 176.300 0.108 0.000 1.224 276 D CA 0.088 54.143 54.000 0.091 0.000 0.879 276 D CB 1.063 41.915 40.800 0.086 0.000 1.057 276 D HN 0.325 nan 8.370 nan 0.000 0.491 277 L N 2.749 124.023 121.223 0.084 0.000 2.127 277 L HA -0.194 4.486 4.340 0.567 0.000 0.211 277 L C 2.535 179.462 176.870 0.096 0.000 1.089 277 L CA 1.506 56.403 54.840 0.094 0.000 0.757 277 L CB -0.564 41.531 42.059 0.060 0.000 0.899 277 L HN 0.491 nan 8.230 nan 0.000 0.434 278 T N -3.107 111.494 114.554 0.078 0.000 3.007 278 T HA -0.143 4.547 4.350 0.567 0.000 0.270 278 T C 1.595 176.353 174.700 0.098 0.000 1.107 278 T CA 0.989 63.133 62.100 0.073 0.000 1.118 278 T CB -0.039 68.862 68.868 0.056 0.000 0.889 278 T HN 0.371 nan 8.240 nan 0.000 0.506 279 K N -0.252 120.223 120.400 0.124 0.000 2.391 279 K HA 0.252 4.913 4.320 0.567 0.000 0.197 279 K C 0.993 177.729 176.600 0.228 0.000 1.087 279 K CA -0.446 55.937 56.287 0.160 0.000 1.012 279 K CB 0.533 33.112 32.500 0.131 0.000 0.925 279 K HN 0.180 nan 8.250 nan 0.000 0.547 280 R N 1.757 122.389 120.500 0.221 0.000 2.458 280 R HA 0.015 4.696 4.340 0.567 0.000 0.303 280 R C -0.686 175.818 176.300 0.341 0.000 1.013 280 R CA -0.237 56.029 56.100 0.277 0.000 1.026 280 R CB 0.110 30.586 30.300 0.293 0.000 0.948 280 R HN -0.198 nan 8.270 nan 0.000 0.417 281 F N 3.097 123.081 119.950 0.057 0.000 2.629 281 F HA 0.066 4.931 4.527 0.564 0.000 0.369 281 F C 1.802 177.499 175.800 -0.172 0.000 1.125 281 F CA 1.588 59.566 58.000 -0.038 0.000 1.330 281 F CB 0.709 39.694 39.000 -0.025 0.000 1.071 281 F HN 0.880 nan 8.300 nan 0.000 0.595 282 G N 2.635 111.244 108.800 -0.318 0.000 2.317 282 G HA2 -0.371 3.929 3.960 0.567 0.000 0.227 282 G HA3 -0.371 3.929 3.960 0.567 0.000 0.227 282 G C 1.062 175.844 174.900 -0.197 0.000 1.042 282 G CA 0.397 45.033 45.100 -0.773 0.000 0.623 282 G HN 0.620 nan 8.290 nan 0.000 0.509 283 N N 0.339 119.043 118.700 0.006 0.000 2.236 283 N HA 0.374 5.454 4.740 0.567 0.000 0.196 283 N C 0.984 176.515 175.510 0.034 0.000 1.114 283 N CA 0.014 53.115 53.050 0.085 0.000 0.859 283 N CB 0.002 38.579 38.487 0.150 0.000 0.982 283 N HN 0.560 nan 8.380 nan 0.000 0.493 284 L N 0.167 121.377 121.223 -0.021 0.000 2.472 284 L HA 0.262 4.942 4.340 0.567 0.000 0.256 284 L C 1.851 178.694 176.870 -0.046 0.000 1.111 284 L CA -0.608 54.215 54.840 -0.027 0.000 0.800 284 L CB 0.444 42.468 42.059 -0.058 0.000 1.286 284 L HN -0.000 nan 8.230 nan 0.000 0.479 285 K N 0.685 121.063 120.400 -0.037 0.000 2.077 285 K HA -0.217 4.443 4.320 0.567 0.000 0.213 285 K C 1.199 177.762 176.600 -0.062 0.000 1.051 285 K CA 2.194 58.458 56.287 -0.039 0.000 0.929 285 K CB -0.006 32.475 32.500 -0.030 0.000 0.715 285 K HN 0.575 nan 8.250 nan 0.000 0.451 286 N N 0.384 119.026 118.700 -0.097 0.000 2.449 286 N HA 0.048 5.128 4.740 0.567 0.000 0.191 286 N C 0.900 176.319 175.510 -0.152 0.000 1.161 286 N CA 0.851 53.829 53.050 -0.120 0.000 0.863 286 N CB 0.509 38.912 38.487 -0.140 0.000 0.980 286 N HN 0.495 nan 8.380 nan 0.000 0.458 287 G N 1.070 109.780 108.800 -0.149 0.000 2.574 287 G HA2 -0.371 3.929 3.960 0.567 0.000 0.286 287 G HA3 -0.371 3.929 3.960 0.567 0.000 0.286 287 G C 0.918 175.651 174.900 -0.279 0.000 1.212 287 G CA 0.258 45.268 45.100 -0.150 0.000 0.979 287 G HN 0.193 nan 8.290 nan 0.000 0.557 288 V N 1.790 121.550 119.914 -0.255 0.000 2.720 288 V HA -0.110 4.350 4.120 0.567 0.000 0.256 288 V C 2.513 178.381 176.094 -0.378 0.000 1.082 288 V CA 2.801 64.861 62.300 -0.401 0.000 1.101 288 V CB -0.649 31.044 31.823 -0.218 0.000 0.693 288 V HN 0.624 nan 8.190 nan 0.000 0.479 289 N N 0.347 118.873 118.700 -0.290 0.000 2.309 289 N HA -0.140 4.940 4.740 0.567 0.000 0.182 289 N C 1.386 176.750 175.510 -0.243 0.000 1.018 289 N CA 1.533 54.427 53.050 -0.259 0.000 0.876 289 N CB -0.321 38.053 38.487 -0.189 0.000 0.972 289 N HN 0.534 nan 8.380 nan 0.000 0.434 290 D N 1.142 121.336 120.400 -0.344 0.000 2.190 290 D HA -0.101 4.879 4.640 0.567 0.000 0.200 290 D C 2.014 178.140 176.300 -0.289 0.000 0.992 290 D CA 0.664 54.356 54.000 -0.512 0.000 0.854 290 D CB -0.066 40.117 40.800 -1.029 0.000 0.936 290 D HN 0.362 nan 8.370 nan 0.000 0.462 291 I N 0.360 120.812 120.570 -0.197 0.000 2.296 291 I HA -0.160 4.350 4.170 0.567 0.000 0.242 291 I C 2.180 178.406 176.117 0.181 0.000 1.087 291 I CA 0.751 62.114 61.300 0.104 0.000 1.393 291 I CB -0.054 37.897 38.000 -0.082 0.000 1.093 291 I HN -0.156 nan 8.210 nan 0.000 0.421 292 K N 0.794 121.104 120.400 -0.151 0.000 2.209 292 K HA -0.113 4.547 4.320 0.567 0.000 0.204 292 K C 1.194 177.930 176.600 0.226 0.000 1.048 292 K CA 1.108 57.261 56.287 -0.223 0.000 0.940 292 K CB -0.132 31.838 32.500 -0.883 0.000 0.729 292 K HN 0.261 nan 8.250 nan 0.000 0.451 293 N N 0.042 118.837 118.700 0.158 0.000 2.270 293 N HA -0.064 5.016 4.740 0.567 0.000 0.198 293 N C -0.118 175.555 175.510 0.272 0.000 1.117 293 N CA 0.162 53.328 53.050 0.193 0.000 0.845 293 N CB 0.059 38.584 38.487 0.063 0.000 0.980 293 N HN 0.240 nan 8.380 nan 0.000 0.486 294 H N 1.407 120.679 119.070 0.336 0.000 2.790 294 H HA 0.061 4.957 4.556 0.568 0.000 0.358 294 H C 0.771 176.295 175.328 0.326 0.000 1.103 294 H CA 0.618 56.887 56.048 0.368 0.000 1.426 294 H CB 1.289 31.350 29.762 0.499 0.000 1.424 294 H HN -0.168 nan 8.280 nan 0.000 0.599 295 K N 3.061 123.372 120.400 -0.149 0.000 2.074 295 K HA -0.212 4.448 4.320 0.567 0.000 0.209 295 K C 1.909 178.653 176.600 0.240 0.000 1.048 295 K CA 1.907 58.214 56.287 0.033 0.000 0.926 295 K CB -0.312 32.138 32.500 -0.083 0.000 0.713 295 K HN 0.613 nan 8.250 nan 0.000 0.444 296 W N -0.082 121.391 121.300 0.289 0.000 2.331 296 W HA -0.176 4.820 4.660 0.560 0.000 0.291 296 W C 0.824 177.252 176.519 -0.152 0.000 1.214 296 W CA 1.408 58.754 57.345 0.001 0.000 1.228 296 W CB -0.119 29.236 29.460 -0.176 0.000 1.135 296 W HN -0.006 nan 8.180 nan 0.000 0.537 297 F N -0.147 119.971 119.950 0.279 0.000 2.692 297 F HA 0.262 5.128 4.527 0.564 0.000 0.303 297 F C 2.083 177.885 175.800 0.003 0.000 1.114 297 F CA 0.457 58.500 58.000 0.072 0.000 1.361 297 F CB -1.022 38.192 39.000 0.357 0.000 1.063 297 F HN -0.079 nan 8.300 nan 0.000 0.550 298 A N 0.015 122.913 122.820 0.130 0.000 1.978 298 A HA -0.232 4.429 4.320 0.567 0.000 0.220 298 A C 2.320 179.907 177.584 0.005 0.000 1.170 298 A CA 2.324 54.411 52.037 0.083 0.000 0.636 298 A CB -1.158 17.867 19.000 0.043 0.000 0.810 298 A HN 0.383 nan 8.150 nan 0.000 0.448 299 T N -3.631 110.876 114.554 -0.079 0.000 3.129 299 T HA 0.116 4.806 4.350 0.567 0.000 0.251 299 T C 0.586 175.187 174.700 -0.165 0.000 1.117 299 T CA 0.750 62.777 62.100 -0.121 0.000 1.034 299 T CB -0.526 68.244 68.868 -0.164 0.000 0.968 299 T HN 0.194 nan 8.240 nan 0.000 0.526 300 T N 3.480 117.907 114.554 -0.212 0.000 2.794 300 T HA 0.245 4.935 4.350 0.567 0.000 0.296 300 T C -0.501 173.934 174.700 -0.441 0.000 0.949 300 T CA -0.411 61.443 62.100 -0.410 0.000 1.101 300 T CB 0.988 69.441 68.868 -0.691 0.000 0.905 300 T HN 0.213 nan 8.240 nan 0.000 0.516 301 D N 2.443 122.660 120.400 -0.305 0.000 2.479 301 D HA 0.146 5.127 4.640 0.567 0.000 0.218 301 D C 0.356 176.586 176.300 -0.117 0.000 1.131 301 D CA -0.841 53.072 54.000 -0.145 0.000 0.916 301 D CB 0.239 41.010 40.800 -0.049 0.000 1.022 301 D HN 0.591 nan 8.370 nan 0.000 0.515 302 W N 3.367 124.691 121.300 0.040 0.000 2.342 302 W HA -0.182 4.807 4.660 0.550 0.000 0.297 302 W C 2.043 178.611 176.519 0.081 0.000 1.213 302 W CA 0.048 57.422 57.345 0.048 0.000 1.251 302 W CB -0.136 29.331 29.460 0.012 0.000 1.136 302 W HN 0.436 nan 8.180 nan 0.000 0.526 303 I N 0.139 120.856 120.570 0.244 0.000 2.252 303 I HA -0.196 4.314 4.170 0.567 0.000 0.245 303 I C 2.453 178.673 176.117 0.171 0.000 1.102 303 I CA 1.655 63.053 61.300 0.164 0.000 1.385 303 I CB -2.059 35.991 38.000 0.083 0.000 1.064 303 I HN 0.002 nan 8.210 nan 0.000 0.414 304 A N 1.217 124.111 122.820 0.122 0.000 1.929 304 A HA -0.101 4.559 4.320 0.567 0.000 0.216 304 A C 2.273 179.951 177.584 0.157 0.000 1.176 304 A CA 0.919 53.019 52.037 0.104 0.000 0.628 304 A CB -0.431 18.606 19.000 0.062 0.000 0.816 304 A HN 0.221 nan 8.150 nan 0.000 0.444 305 I N -1.355 119.321 120.570 0.176 0.000 2.142 305 I HA -0.244 4.267 4.170 0.567 0.000 0.240 305 I C 2.405 178.742 176.117 0.367 0.000 1.078 305 I CA 1.768 63.218 61.300 0.250 0.000 1.343 305 I CB -1.515 36.544 38.000 0.098 0.000 1.046 305 I HN 0.582 nan 8.210 nan 0.000 0.405 306 Y N 2.068 122.508 120.300 0.234 0.000 2.151 306 Y HA -0.290 4.615 4.550 0.591 0.000 0.284 306 Y C 2.637 178.484 175.900 -0.089 0.000 1.166 306 Y CA 1.909 60.067 58.100 0.097 0.000 1.163 306 Y CB -0.327 38.115 38.460 -0.029 0.000 0.974 306 Y HN 0.278 nan 8.280 nan 0.000 0.511 307 Q N 0.130 119.944 119.800 0.025 0.000 2.488 307 Q HA -0.029 4.651 4.340 0.567 0.000 0.211 307 Q C 0.131 176.011 176.000 -0.201 0.000 0.967 307 Q CA 0.736 56.476 55.803 -0.105 0.000 0.926 307 Q CB 0.055 28.809 28.738 0.028 0.000 0.992 307 Q HN 0.445 nan 8.270 nan 0.000 0.506 308 R N -0.516 119.874 120.500 -0.184 0.000 3.531 308 R HA -0.206 4.474 4.340 0.567 0.000 0.280 308 R C 0.281 176.526 176.300 -0.092 0.000 1.130 308 R CA 0.644 56.502 56.100 -0.402 0.000 0.757 308 R CB -1.436 28.422 30.300 -0.737 0.000 1.218 308 R HN 0.190 nan 8.270 nan 0.000 0.454 309 K N 0.168 120.601 120.400 0.056 0.000 2.393 309 K HA 0.122 4.782 4.320 0.567 0.000 0.193 309 K C 0.515 177.184 176.600 0.116 0.000 1.026 309 K CA 0.340 56.663 56.287 0.061 0.000 1.064 309 K CB 0.745 33.265 32.500 0.033 0.000 0.833 309 K HN -0.037 nan 8.250 nan 0.000 0.521 310 V N 2.322 122.382 119.914 0.243 0.000 2.583 310 V HA 0.046 4.506 4.120 0.567 0.000 0.287 310 V C 0.309 176.472 176.094 0.115 0.000 1.051 310 V CA -0.603 61.801 62.300 0.173 0.000 1.010 310 V CB 1.272 33.239 31.823 0.240 0.000 0.988 310 V HN 0.191 nan 8.190 nan 0.000 0.478 311 E N 3.062 123.216 120.200 -0.076 0.000 2.324 311 E HA 0.396 5.086 4.350 0.567 0.000 0.271 311 E C 0.184 176.501 176.600 -0.472 0.000 1.028 311 E CA -0.414 55.877 56.400 -0.180 0.000 0.890 311 E CB 0.848 30.436 29.700 -0.185 0.000 1.004 311 E HN 0.873 nan 8.360 nan 0.000 0.431 312 A N 5.748 128.254 122.820 -0.522 0.000 2.407 312 A HA 0.208 4.869 4.320 0.567 0.000 0.248 312 A C -1.574 175.509 177.584 -0.835 0.000 1.082 312 A CA -1.114 50.324 52.037 -0.999 0.000 0.785 312 A CB 0.162 18.835 19.000 -0.545 0.000 1.020 312 A HN 0.678 nan 8.150 nan 0.000 0.489 313 P HA 0.060 nan 4.420 nan 0.000 0.229 313 P C -0.291 176.695 177.300 -0.524 0.000 1.160 313 P CA 0.902 63.527 63.100 -0.792 0.000 0.777 313 P CB 0.051 31.106 31.700 -1.076 0.000 0.814 314 F N 0.644 120.218 119.950 -0.627 0.000 2.573 314 F HA 0.474 5.335 4.527 0.556 0.000 0.316 314 F C -1.580 174.079 175.800 -0.235 0.000 1.148 314 F CA -1.647 56.132 58.000 -0.369 0.000 0.940 314 F CB 1.385 40.197 39.000 -0.313 0.000 1.214 314 F HN -0.371 nan 8.300 nan 0.000 0.448 315 I N 7.860 127.900 120.570 -0.884 0.000 2.382 315 I HA 0.317 4.827 4.170 0.567 0.000 0.286 315 I C -2.233 173.321 176.117 -0.937 0.000 1.002 315 I CA -1.848 59.019 61.300 -0.722 0.000 1.135 315 I CB 1.800 39.584 38.000 -0.361 0.000 1.288 315 I HN 0.412 nan 8.210 nan 0.000 0.448 316 P HA 0.164 nan 4.420 nan 0.000 0.272 316 P C -0.632 176.592 177.300 -0.128 0.000 1.223 316 P CA -0.469 62.357 63.100 -0.456 0.000 0.784 316 P CB 0.869 32.480 31.700 -0.148 0.000 0.923 317 K N 1.293 121.703 120.400 0.017 0.000 2.412 317 K HA 0.221 4.882 4.320 0.567 0.000 0.281 317 K C -0.379 176.320 176.600 0.165 0.000 1.027 317 K CA 0.228 56.569 56.287 0.090 0.000 0.989 317 K CB 0.027 32.590 32.500 0.106 0.000 0.935 317 K HN 0.420 nan 8.250 nan 0.000 0.475 318 F N 3.052 123.008 119.950 0.009 0.000 2.513 318 F HA 0.244 5.110 4.527 0.564 0.000 0.358 318 F C 0.211 176.029 175.800 0.030 0.000 1.118 318 F CA -0.657 57.357 58.000 0.024 0.000 1.037 318 F CB 0.979 39.981 39.000 0.003 0.000 1.276 318 F HN 0.376 nan 8.300 nan 0.000 0.446 319 K N 3.141 123.393 120.400 -0.246 0.000 2.314 319 K HA 0.501 5.161 4.320 0.567 0.000 0.198 319 K C 0.650 177.070 176.600 -0.300 0.000 1.045 319 K CA 0.598 56.787 56.287 -0.163 0.000 0.988 319 K CB 0.359 32.801 32.500 -0.096 0.000 0.783 319 K HN 0.735 nan 8.250 nan 0.000 0.484 320 G N 0.217 108.530 108.800 -0.812 0.000 2.313 320 G HA2 0.168 4.468 3.960 0.567 0.000 0.296 320 G HA3 0.168 4.468 3.960 0.567 0.000 0.296 320 G C -3.143 171.275 174.900 -0.804 0.000 1.356 320 G CA -1.166 43.544 45.100 -0.650 0.000 0.833 320 G HN -0.248 nan 8.290 nan 0.000 0.552 321 P HA 0.388 nan 4.420 nan 0.000 0.275 321 P C 0.987 178.136 177.300 -0.252 0.000 1.227 321 P CA 1.431 64.503 63.100 -0.048 0.000 0.781 321 P CB 1.171 32.978 31.700 0.178 0.000 0.906 322 G N 1.640 110.148 108.800 -0.488 0.000 2.168 322 G HA2 -0.253 4.047 3.960 0.567 0.000 0.263 322 G HA3 -0.253 4.047 3.960 0.567 0.000 0.263 322 G C 0.078 174.810 174.900 -0.280 0.000 0.977 322 G CA 0.385 45.041 45.100 -0.739 0.000 0.659 322 G HN 0.751 nan 8.290 nan 0.000 0.533 323 D N 0.417 120.718 120.400 -0.165 0.000 2.351 323 D HA 0.487 5.467 4.640 0.567 0.000 0.251 323 D C 1.528 177.887 176.300 0.098 0.000 1.137 323 D CA 0.714 54.664 54.000 -0.083 0.000 0.879 323 D CB 0.773 41.455 40.800 -0.198 0.000 1.181 323 D HN 0.332 nan 8.370 nan 0.000 0.448 324 T N -0.363 114.264 114.554 0.120 0.000 3.182 324 T HA 0.147 4.837 4.350 0.567 0.000 0.277 324 T C 1.406 176.303 174.700 0.329 0.000 1.013 324 T CA -0.398 61.864 62.100 0.269 0.000 0.900 324 T CB -0.082 68.851 68.868 0.107 0.000 1.098 324 T HN 0.165 nan 8.240 nan 0.000 0.543 325 S N 2.703 118.529 115.700 0.210 0.000 2.419 325 S HA -0.071 4.739 4.470 0.567 0.000 0.235 325 S C 1.800 176.501 174.600 0.167 0.000 1.019 325 S CA 0.806 59.100 58.200 0.156 0.000 0.982 325 S CB -0.319 62.938 63.200 0.096 0.000 0.789 325 S HN 0.592 nan 8.310 nan 0.000 0.490 326 N N 0.284 119.108 118.700 0.208 0.000 2.521 326 N HA 0.137 5.217 4.740 0.567 0.000 0.188 326 N C -0.586 174.820 175.510 -0.173 0.000 1.146 326 N CA 0.432 53.509 53.050 0.045 0.000 0.893 326 N CB 0.060 38.579 38.487 0.052 0.000 0.975 326 N HN 0.333 nan 8.380 nan 0.000 0.451 327 F N 0.396 120.423 119.950 0.127 0.000 2.546 327 F HA 0.295 5.157 4.527 0.559 0.000 0.320 327 F C 0.761 176.637 175.800 0.127 0.000 1.076 327 F CA -1.178 56.916 58.000 0.155 0.000 0.928 327 F CB 1.353 40.478 39.000 0.207 0.000 1.189 327 F HN -0.253 nan 8.300 nan 0.000 0.465 328 D N 1.104 121.683 120.400 0.300 0.000 2.360 328 D HA 0.095 5.076 4.640 0.567 0.000 0.242 328 D C -0.720 175.646 176.300 0.110 0.000 1.184 328 D CA 0.120 54.182 54.000 0.104 0.000 0.930 328 D CB 0.754 41.517 40.800 -0.061 0.000 1.161 328 D HN 0.386 nan 8.370 nan 0.000 0.447 329 D N 0.197 120.571 120.400 -0.044 0.000 2.210 329 D HA 0.276 5.256 4.640 0.567 0.000 0.249 329 D C -0.459 175.731 176.300 -0.183 0.000 1.062 329 D CA 0.082 54.083 54.000 0.003 0.000 0.891 329 D CB 0.730 41.536 40.800 0.009 0.000 1.186 329 D HN 0.221 nan 8.370 nan 0.000 0.432 330 Y N -0.003 120.325 120.300 0.047 0.000 2.536 330 Y HA 0.166 5.056 4.550 0.566 0.000 0.347 330 Y C 0.845 176.760 175.900 0.024 0.000 1.000 330 Y CA -0.985 57.135 58.100 0.034 0.000 1.051 330 Y CB 1.302 39.781 38.460 0.030 0.000 1.259 330 Y HN 0.106 nan 8.280 nan 0.000 0.468 331 E N 2.337 122.640 120.200 0.172 0.000 2.415 331 E HA 0.016 4.706 4.350 0.567 0.000 0.263 331 E C -0.715 175.943 176.600 0.097 0.000 0.995 331 E CA 0.046 56.508 56.400 0.103 0.000 0.915 331 E CB 0.654 30.401 29.700 0.078 0.000 0.951 331 E HN 0.467 nan 8.360 nan 0.000 0.449 332 E N 2.590 122.831 120.200 0.069 0.000 2.249 332 E HA 0.214 4.904 4.350 0.567 0.000 0.280 332 E C -0.325 176.299 176.600 0.039 0.000 1.016 332 E CA -0.131 56.300 56.400 0.051 0.000 0.830 332 E CB 1.510 31.236 29.700 0.044 0.000 1.081 332 E HN 0.442 nan 8.360 nan 0.000 0.395 333 E N 1.640 121.859 120.200 0.031 0.000 2.317 333 E HA 0.171 4.861 4.350 0.567 0.000 0.270 333 E C -0.812 175.803 176.600 0.024 0.000 0.885 333 E CA -0.674 55.741 56.400 0.025 0.000 0.760 333 E CB 1.400 31.113 29.700 0.021 0.000 1.227 333 E HN 0.173 nan 8.360 nan 0.000 0.434 334 E N 2.363 122.578 120.200 0.024 0.000 2.392 334 E HA 0.089 4.780 4.350 0.567 0.000 0.264 334 E C -0.079 176.539 176.600 0.031 0.000 1.024 334 E CA -0.095 56.322 56.400 0.028 0.000 0.903 334 E CB 0.576 30.293 29.700 0.027 0.000 0.963 334 E HN 0.387 nan 8.360 nan 0.000 0.432 335 I N 3.538 124.134 120.570 0.044 0.000 2.311 335 I HA 0.125 4.635 4.170 0.567 0.000 0.297 335 I C 0.923 177.075 176.117 0.058 0.000 1.131 335 I CA 0.056 61.393 61.300 0.060 0.000 1.289 335 I CB -0.556 37.504 38.000 0.100 0.000 1.446 335 I HN 0.141 nan 8.210 nan 0.000 0.524 336 R N 4.735 125.260 120.500 0.041 0.000 2.297 336 R HA 0.643 5.324 4.340 0.567 0.000 0.308 336 R C -0.674 175.652 176.300 0.043 0.000 1.029 336 R CA -0.351 55.772 56.100 0.038 0.000 0.929 336 R CB 1.405 31.720 30.300 0.025 0.000 1.046 336 R HN 0.381 nan 8.270 nan 0.000 0.461 340 N N 3.544 122.259 118.700 0.024 0.000 2.362 340 N HA 0.279 5.359 4.740 0.567 0.000 0.298 340 N C -0.934 174.591 175.510 0.025 0.000 1.048 340 N CA -0.322 52.742 53.050 0.024 0.000 0.858 340 N CB 2.378 40.877 38.487 0.019 0.000 1.218 340 N HN 0.297 nan 8.380 nan 0.000 0.488 341 E N 1.991 122.208 120.200 0.029 0.000 2.299 341 E HA -0.005 4.686 4.350 0.567 0.000 0.272 341 E C -0.651 175.967 176.600 0.031 0.000 1.043 341 E CA -0.113 56.307 56.400 0.033 0.000 0.895 341 E CB 0.443 30.168 29.700 0.041 0.000 1.011 341 E HN 0.137 nan 8.360 nan 0.000 0.432 342 K N 3.120 123.536 120.400 0.026 0.000 2.183 342 K HA 0.202 4.862 4.320 0.567 0.000 0.274 342 K C -0.015 176.627 176.600 0.070 0.000 1.009 342 K CA -0.556 55.750 56.287 0.032 0.000 0.888 342 K CB 1.133 33.638 32.500 0.008 0.000 1.078 342 K HN 0.730 nan 8.250 nan 0.000 0.459 343 C N 1.900 121.253 119.300 0.089 0.000 4.365 343 C HA -0.131 4.670 4.460 0.567 0.000 0.299 343 C C 1.926 177.028 174.990 0.188 0.000 1.409 343 C CA 0.570 59.679 59.018 0.152 0.000 2.007 343 C CB -2.445 25.478 27.740 0.305 0.000 1.264 343 C HN 1.059 nan 8.230 nan 0.000 0.777 344 G N 0.852 109.718 108.800 0.110 0.000 2.446 344 G HA2 -0.213 4.087 3.960 0.567 0.000 0.217 344 G HA3 -0.213 4.087 3.960 0.567 0.000 0.217 344 G C 1.518 176.468 174.900 0.083 0.000 1.168 344 G CA 1.221 46.384 45.100 0.105 0.000 0.771 344 G HN 0.745 nan 8.290 nan 0.000 0.551 345 K N 0.414 120.831 120.400 0.029 0.000 2.057 345 K HA -0.057 4.603 4.320 0.567 0.000 0.206 345 K C 2.404 178.955 176.600 -0.082 0.000 1.050 345 K CA 1.359 57.637 56.287 -0.015 0.000 0.935 345 K CB -0.169 32.314 32.500 -0.028 0.000 0.715 345 K HN 0.245 nan 8.250 nan 0.000 0.439 346 E N 0.246 120.346 120.200 -0.166 0.000 2.118 346 E HA -0.136 4.554 4.350 0.567 0.000 0.195 346 E C 0.920 177.132 176.600 -0.647 0.000 0.992 346 E CA 1.262 57.383 56.400 -0.465 0.000 0.804 346 E CB -0.063 29.228 29.700 -0.682 0.000 0.741 346 E HN 0.256 nan 8.360 nan 0.000 0.458 347 F N -0.784 119.166 119.950 0.001 0.000 2.668 347 F HA 0.293 5.160 4.527 0.566 0.000 0.301 347 F C 1.824 177.671 175.800 0.078 0.000 1.106 347 F CA -0.259 57.759 58.000 0.031 0.000 1.289 347 F CB 0.190 39.164 39.000 -0.044 0.000 1.006 347 F HN -0.119 nan 8.300 nan 0.000 0.535 348 S N 1.225 117.008 115.700 0.138 0.000 2.374 348 S HA -0.281 4.530 4.470 0.567 0.000 0.227 348 S C 2.132 176.807 174.600 0.125 0.000 1.037 348 S CA 2.337 60.605 58.200 0.113 0.000 1.024 348 S CB -0.232 62.995 63.200 0.045 0.000 0.861 348 S HN 0.692 nan 8.310 nan 0.000 0.456 349 E N -0.934 119.332 120.200 0.109 0.000 2.481 349 E HA 0.035 4.726 4.350 0.567 0.000 0.195 349 E C 0.780 177.450 176.600 0.118 0.000 1.047 349 E CA -0.239 56.206 56.400 0.074 0.000 0.867 349 E CB -0.276 29.429 29.700 0.008 0.000 0.858 349 E HN 0.560 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.867 4.527 0.566 0.000 0.279 350 F CA 0.000 58.052 58.000 0.086 0.000 1.383 350 F CB 0.000 39.078 39.000 0.130 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574