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 3itk_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS AVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHPGVSEDDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 F N 2.777 122.697 119.950 -0.050 0.000 2.410 2 F HA 0.667 5.194 4.527 0.000 0.000 0.348 2 F C 0.326 176.123 175.800 -0.005 0.000 1.106 2 F CA -0.528 57.441 58.000 -0.053 0.000 1.163 2 F CB 0.752 39.697 39.000 -0.091 0.000 1.129 2 F HN 0.459 nan 8.300 nan 0.000 0.516 3 E N 6.369 126.029 120.200 -0.900 0.000 2.165 3 E HA 0.352 4.703 4.350 0.001 0.000 0.266 3 E C -0.924 175.195 176.600 -0.801 0.000 0.889 3 E CA -0.772 55.272 56.400 -0.594 0.000 0.756 3 E CB 1.238 30.744 29.700 -0.323 0.000 1.131 3 E HN 0.607 nan 8.360 nan 0.000 0.411 4 I N 4.601 124.936 120.570 -0.391 0.000 2.452 4 I HA 0.043 4.214 4.170 0.001 0.000 0.287 4 I C 1.008 177.037 176.117 -0.147 0.000 1.079 4 I CA 0.525 61.708 61.300 -0.195 0.000 1.387 4 I CB 0.656 38.647 38.000 -0.014 0.000 1.404 4 I HN 0.507 nan 8.210 nan 0.000 0.522 5 K N 4.476 124.801 120.400 -0.125 0.000 2.435 5 K HA 0.270 4.591 4.320 0.001 0.000 0.199 5 K C -0.162 176.405 176.600 -0.054 0.000 1.153 5 K CA 0.213 56.447 56.287 -0.088 0.000 0.974 5 K CB 0.650 33.094 32.500 -0.094 0.000 0.997 5 K HN 0.396 nan 8.250 nan 0.000 0.547 6 K N 1.166 121.542 120.400 -0.039 0.000 2.471 6 K HA 0.453 4.773 4.320 0.001 0.000 0.252 6 K C -1.172 175.405 176.600 -0.037 0.000 0.938 6 K CA -0.369 55.899 56.287 -0.032 0.000 0.796 6 K CB 2.451 34.937 32.500 -0.025 0.000 1.161 6 K HN -0.100 nan 8.250 nan 0.000 0.425 7 I N 1.909 122.452 120.570 -0.044 0.000 2.474 7 I HA 0.344 4.514 4.170 0.001 0.000 0.294 7 I C -0.639 175.456 176.117 -0.037 0.000 1.005 7 I CA -1.032 60.232 61.300 -0.060 0.000 1.113 7 I CB 1.813 39.788 38.000 -0.041 0.000 1.289 7 I HN 0.623 nan 8.210 nan 0.000 0.436 8 C N 6.135 125.411 119.300 -0.040 0.000 2.455 8 C HA 0.676 5.136 4.460 0.001 0.000 0.320 8 C C -0.367 174.652 174.990 0.047 0.000 1.226 8 C CA -0.606 58.404 59.018 -0.013 0.000 1.569 8 C CB 0.586 28.312 27.740 -0.024 0.000 2.200 8 C HN 0.948 nan 8.230 nan 0.000 0.491 9 C N 7.989 127.325 119.300 0.060 0.000 2.316 9 C HA 0.587 5.048 4.460 0.001 0.000 0.324 9 C C -0.151 174.870 174.990 0.050 0.000 1.226 9 C CA -0.668 58.422 59.018 0.119 0.000 1.450 9 C CB -0.930 26.861 27.740 0.084 0.000 2.123 9 C HN 0.837 nan 8.230 nan 0.000 0.454 10 I N 6.391 127.004 120.570 0.072 0.000 2.347 10 I HA 0.499 4.669 4.170 0.001 0.000 0.294 10 I C 0.911 177.053 176.117 0.041 0.000 1.090 10 I CA 0.950 62.279 61.300 0.049 0.000 1.314 10 I CB 0.179 38.213 38.000 0.056 0.000 1.423 10 I HN 1.026 nan 8.210 nan 0.000 0.503 11 G N 4.505 113.320 108.800 0.026 0.000 3.305 11 G HA2 0.161 4.122 3.960 0.001 0.000 0.649 11 G HA3 0.161 4.122 3.960 0.001 0.000 0.649 11 G C -0.321 174.593 174.900 0.024 0.000 1.255 11 G CA -0.362 44.753 45.100 0.025 0.000 1.137 11 G HN 0.819 nan 8.290 nan 0.000 0.535 12 A N 1.500 124.362 122.820 0.070 0.000 2.708 12 A HA 0.767 5.087 4.320 0.001 0.000 0.293 12 A C 1.440 179.202 177.584 0.297 0.000 1.303 12 A CA 1.131 53.224 52.037 0.093 0.000 0.949 12 A CB -0.161 18.925 19.000 0.143 0.000 1.121 12 A HN 1.933 nan 8.150 nan 0.000 0.542 13 G N -1.550 107.373 108.800 0.205 0.000 2.531 13 G HA2 0.246 4.206 3.960 0.001 0.000 0.253 13 G HA3 0.246 4.206 3.960 0.001 0.000 0.253 13 G C 0.700 175.781 174.900 0.303 0.000 1.439 13 G CA -0.005 45.250 45.100 0.259 0.000 1.056 13 G HN 0.362 nan 8.290 nan 0.000 0.555 14 Y N -0.674 119.709 120.300 0.138 0.000 2.333 14 Y HA -0.098 4.453 4.550 0.001 0.000 0.290 14 Y C 2.515 178.461 175.900 0.076 0.000 1.144 14 Y CA 1.900 60.070 58.100 0.116 0.000 1.228 14 Y CB -0.048 38.449 38.460 0.062 0.000 0.985 14 Y HN 0.014 nan 8.280 nan 0.000 0.542 15 V N -0.608 119.318 119.914 0.020 0.000 2.283 15 V HA -0.066 4.055 4.120 0.001 0.000 0.239 15 V C 2.601 178.609 176.094 -0.143 0.000 1.035 15 V CA 1.692 63.927 62.300 -0.108 0.000 1.018 15 V CB -1.462 30.335 31.823 -0.042 0.000 0.658 15 V HN 0.453 nan 8.190 nan 0.000 0.459 16 G N 0.161 108.899 108.800 -0.103 0.000 2.440 16 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 16 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 16 G C 1.595 176.374 174.900 -0.201 0.000 1.154 16 G CA 1.117 46.120 45.100 -0.163 0.000 0.767 16 G HN 0.595 nan 8.290 nan 0.000 0.552 17 G N 1.555 110.252 108.800 -0.173 0.000 2.453 17 G HA2 -0.076 3.885 3.960 0.001 0.000 0.215 17 G HA3 -0.076 3.885 3.960 0.001 0.000 0.215 17 G C 0.049 174.812 174.900 -0.228 0.000 1.201 17 G CA 1.280 46.141 45.100 -0.399 0.000 0.784 17 G HN 0.404 nan 8.290 nan 0.000 0.545 18 P HA -0.018 nan 4.420 nan 0.000 0.215 18 P C 2.122 179.349 177.300 -0.121 0.000 1.157 18 P CA 1.846 64.906 63.100 -0.067 0.000 0.863 18 P CB -0.271 31.353 31.700 -0.126 0.000 0.787 19 T N -1.123 113.341 114.554 -0.150 0.000 2.665 19 T HA -0.199 4.152 4.350 0.001 0.000 0.268 19 T C 1.885 176.496 174.700 -0.148 0.000 1.035 19 T CA 1.549 63.571 62.100 -0.130 0.000 1.151 19 T CB -1.401 67.349 68.868 -0.198 0.000 0.862 19 T HN 0.144 nan 8.240 nan 0.000 0.438 20 C N 1.217 120.401 119.300 -0.193 0.000 2.457 20 C HA 0.013 4.474 4.460 0.001 0.000 0.278 20 C C 3.227 178.102 174.990 -0.193 0.000 1.309 20 C CA 0.521 59.432 59.018 -0.179 0.000 1.735 20 C CB -1.191 26.423 27.740 -0.210 0.000 1.992 20 C HN 0.541 nan 8.230 nan 0.000 0.493 21 S N 0.852 116.441 115.700 -0.184 0.000 2.368 21 S HA -0.145 4.325 4.470 0.001 0.000 0.225 21 S C 1.890 176.401 174.600 -0.149 0.000 1.030 21 S CA 1.555 59.674 58.200 -0.136 0.000 0.999 21 S CB -0.319 62.856 63.200 -0.041 0.000 0.844 21 S HN 0.503 nan 8.310 nan 0.000 0.459 22 V N 1.938 121.742 119.914 -0.183 0.000 2.358 22 V HA -0.116 4.004 4.120 0.001 0.000 0.246 22 V C 2.051 177.888 176.094 -0.428 0.000 1.047 22 V CA 1.321 63.453 62.300 -0.281 0.000 1.035 22 V CB -0.657 30.994 31.823 -0.285 0.000 0.658 22 V HN 0.431 nan 8.190 nan 0.000 0.452 23 I N 0.642 121.009 120.570 -0.338 0.000 2.151 23 I HA -0.303 3.867 4.170 0.001 0.000 0.243 23 I C 2.667 178.627 176.117 -0.261 0.000 1.080 23 I CA 1.711 62.827 61.300 -0.307 0.000 1.339 23 I CB -0.567 37.369 38.000 -0.106 0.000 1.039 23 I HN 0.306 nan 8.210 nan 0.000 0.409 24 A N -0.095 122.607 122.820 -0.197 0.000 1.902 24 A HA -0.308 4.012 4.320 0.001 0.000 0.217 24 A C 2.183 179.681 177.584 -0.144 0.000 1.181 24 A CA 2.092 54.030 52.037 -0.165 0.000 0.623 24 A CB -0.997 17.904 19.000 -0.166 0.000 0.818 24 A HN 0.526 nan 8.150 nan 0.000 0.443 25 H N -0.877 118.049 119.070 -0.239 0.000 2.387 25 H HA -0.068 4.489 4.556 0.001 0.000 0.299 25 H C 1.729 176.923 175.328 -0.223 0.000 1.099 25 H CA 2.228 58.147 56.048 -0.215 0.000 1.315 25 H CB -0.045 29.580 29.762 -0.229 0.000 1.380 25 H HN 0.319 nan 8.280 nan 0.000 0.513 26 M N -0.972 118.419 119.600 -0.349 0.000 2.510 26 M HA 0.116 4.596 4.480 0.001 0.000 0.256 26 M C 0.280 176.475 176.300 -0.174 0.000 1.132 26 M CA 0.289 55.391 55.300 -0.330 0.000 1.105 26 M CB -0.124 32.153 32.600 -0.538 0.000 1.375 26 M HN 0.254 nan 8.290 nan 0.000 0.477 27 C N 1.540 120.697 119.300 -0.238 0.000 3.003 27 C HA 0.322 4.782 4.460 0.001 0.000 0.241 27 C C -1.305 173.578 174.990 -0.179 0.000 1.224 27 C CA -0.993 57.852 59.018 -0.289 0.000 1.560 27 C CB -0.038 27.405 27.740 -0.495 0.000 1.768 27 C HN 0.213 nan 8.230 nan 0.000 0.440 28 P HA -0.161 nan 4.420 nan 0.000 0.221 28 P C 1.581 178.848 177.300 -0.056 0.000 1.145 28 P CA 1.395 64.445 63.100 -0.084 0.000 0.795 28 P CB 0.158 31.820 31.700 -0.063 0.000 0.775 29 E N -0.237 119.934 120.200 -0.048 0.000 2.489 29 E HA -0.007 4.344 4.350 0.001 0.000 0.193 29 E C 0.321 176.894 176.600 -0.045 0.000 1.057 29 E CA 0.201 56.583 56.400 -0.029 0.000 0.866 29 E CB -0.273 29.426 29.700 -0.002 0.000 0.916 29 E HN 0.270 nan 8.360 nan 0.000 0.500 30 I N 2.046 122.570 120.570 -0.076 0.000 2.354 30 I HA 0.280 4.451 4.170 0.001 0.000 0.292 30 I C 0.428 176.516 176.117 -0.049 0.000 0.989 30 I CA -0.864 60.390 61.300 -0.077 0.000 1.188 30 I CB 1.603 39.530 38.000 -0.122 0.000 1.342 30 I HN -0.152 nan 8.210 nan 0.000 0.457 31 R N 5.982 126.472 120.500 -0.017 0.000 2.234 31 R HA 0.501 4.841 4.340 0.001 0.000 0.324 31 R C -1.425 174.882 176.300 0.011 0.000 1.054 31 R CA -0.336 55.785 56.100 0.035 0.000 0.912 31 R CB 1.023 31.354 30.300 0.052 0.000 1.030 31 R HN 0.445 nan 8.270 nan 0.000 0.455 32 V N 4.220 124.138 119.914 0.007 0.000 2.378 32 V HA 0.282 4.402 4.120 0.001 0.000 0.288 32 V C -0.314 175.738 176.094 -0.071 0.000 1.016 32 V CA -0.629 61.637 62.300 -0.056 0.000 0.840 32 V CB 1.841 33.591 31.823 -0.122 0.000 0.994 32 V HN 0.769 nan 8.190 nan 0.000 0.431 33 T N 4.483 118.996 114.554 -0.068 0.000 2.809 33 T HA 0.465 4.815 4.350 0.001 0.000 0.296 33 T C -0.236 174.371 174.700 -0.154 0.000 1.015 33 T CA -0.353 61.695 62.100 -0.087 0.000 0.954 33 T CB 1.436 70.284 68.868 -0.033 0.000 0.950 33 T HN 0.318 nan 8.240 nan 0.000 0.450 34 V N 5.039 124.767 119.914 -0.310 0.000 2.406 34 V HA 0.539 4.659 4.120 0.001 0.000 0.272 34 V C 0.415 176.455 176.094 -0.090 0.000 1.043 34 V CA -0.631 61.517 62.300 -0.253 0.000 0.915 34 V CB 0.990 32.532 31.823 -0.469 0.000 0.988 34 V HN 0.769 nan 8.190 nan 0.000 0.466 35 V N 1.467 121.366 119.914 -0.025 0.000 2.815 35 V HA 0.861 4.981 4.120 0.001 0.000 0.314 35 V C -0.874 175.246 176.094 0.045 0.000 1.064 35 V CA -0.540 61.776 62.300 0.027 0.000 0.952 35 V CB 2.225 34.060 31.823 0.019 0.000 1.020 35 V HN 0.825 nan 8.190 nan 0.000 0.439 36 D N 0.966 121.406 120.400 0.065 0.000 2.717 36 D HA 0.231 4.872 4.640 0.001 0.000 0.223 36 D C 0.043 176.378 176.300 0.059 0.000 1.240 36 D CA -0.293 53.746 54.000 0.065 0.000 0.801 36 D CB 3.054 43.913 40.800 0.098 0.000 1.556 36 D HN 0.490 nan 8.370 nan 0.000 0.462 37 V N 2.724 122.662 119.914 0.041 0.000 2.667 37 V HA -0.041 4.080 4.120 0.001 0.000 0.252 37 V C 0.827 176.946 176.094 0.041 0.000 1.065 37 V CA 1.027 63.349 62.300 0.037 0.000 1.083 37 V CB -0.379 31.459 31.823 0.025 0.000 0.692 37 V HN 0.476 nan 8.190 nan 0.000 0.468 38 N N 1.509 120.237 118.700 0.046 0.000 2.434 38 N HA -0.042 4.699 4.740 0.001 0.000 0.273 38 N C 1.095 176.644 175.510 0.065 0.000 1.210 38 N CA 0.592 53.671 53.050 0.048 0.000 0.992 38 N CB 0.808 39.323 38.487 0.047 0.000 1.355 38 N HN 0.608 nan 8.380 nan 0.000 0.495 39 E N 1.922 122.154 120.200 0.054 0.000 2.118 39 E HA -0.209 4.141 4.350 0.001 0.000 0.195 39 E C 1.419 178.052 176.600 0.056 0.000 0.992 39 E CA 1.201 57.636 56.400 0.059 0.000 0.804 39 E CB 0.066 29.793 29.700 0.044 0.000 0.741 39 E HN 0.583 nan 8.360 nan 0.000 0.458 40 S N 0.000 115.724 115.700 0.039 0.000 2.368 40 S HA -0.213 4.257 4.470 0.001 0.000 0.225 40 S C 2.076 176.690 174.600 0.023 0.000 1.030 40 S CA 1.488 59.701 58.200 0.023 0.000 0.999 40 S CB -0.264 62.942 63.200 0.010 0.000 0.844 40 S HN 0.309 nan 8.310 nan 0.000 0.459 41 R N 0.094 120.624 120.500 0.049 0.000 2.073 41 R HA 0.016 4.356 4.340 0.001 0.000 0.229 41 R C 2.160 178.560 176.300 0.168 0.000 1.120 41 R CA 1.379 57.519 56.100 0.068 0.000 0.967 41 R CB -0.325 30.047 30.300 0.120 0.000 0.862 41 R HN 0.407 nan 8.270 nan 0.000 0.436 42 I N 2.167 122.861 120.570 0.207 0.000 2.163 42 I HA -0.290 3.880 4.170 0.001 0.000 0.243 42 I C 1.707 177.918 176.117 0.157 0.000 1.085 42 I CA 1.368 62.818 61.300 0.250 0.000 1.347 42 I CB -1.436 36.685 38.000 0.201 0.000 1.044 42 I HN 0.248 nan 8.210 nan 0.000 0.408 43 N N 1.356 120.110 118.700 0.090 0.000 2.094 43 N HA -0.157 4.583 4.740 0.001 0.000 0.191 43 N C 1.919 177.427 175.510 -0.004 0.000 1.023 43 N CA 1.760 54.838 53.050 0.047 0.000 0.857 43 N CB -0.366 38.138 38.487 0.029 0.000 1.013 43 N HN 0.396 nan 8.380 nan 0.000 0.426 44 A N 0.063 122.852 122.820 -0.051 0.000 1.902 44 A HA -0.118 4.202 4.320 0.001 0.000 0.217 44 A C 2.095 179.537 177.584 -0.236 0.000 1.181 44 A CA 1.085 53.029 52.037 -0.156 0.000 0.623 44 A CB -1.156 17.710 19.000 -0.224 0.000 0.818 44 A HN 0.428 nan 8.150 nan 0.000 0.443 45 W N 0.354 121.471 121.300 -0.305 0.000 2.392 45 W HA -0.091 4.569 4.660 0.000 0.000 0.279 45 W C 1.596 177.769 176.519 -0.577 0.000 1.225 45 W CA 0.993 57.947 57.345 -0.653 0.000 1.233 45 W CB -0.069 28.615 29.460 -1.293 0.000 1.122 45 W HN 0.305 nan 8.180 nan 0.000 0.561 46 N N -0.069 118.590 118.700 -0.068 0.000 2.398 46 N HA -0.019 4.721 4.740 0.001 0.000 0.188 46 N C 0.603 176.113 175.510 -0.000 0.000 1.122 46 N CA 0.756 53.819 53.050 0.021 0.000 0.866 46 N CB -0.075 38.472 38.487 0.101 0.000 0.970 46 N HN 0.038 nan 8.380 nan 0.000 0.462 47 S N 0.274 115.946 115.700 -0.047 0.000 2.738 47 S HA 0.460 4.931 4.470 0.001 0.000 0.284 47 S C -1.799 172.770 174.600 -0.051 0.000 1.146 47 S CA -1.006 57.168 58.200 -0.044 0.000 0.997 47 S CB 2.012 65.174 63.200 -0.063 0.000 1.081 47 S HN -0.132 nan 8.310 nan 0.000 0.553 48 P HA 0.161 nan 4.420 nan 0.000 0.241 48 P C -0.232 177.035 177.300 -0.056 0.000 1.191 48 P CA 0.492 63.569 63.100 -0.038 0.000 0.771 48 P CB -0.299 31.386 31.700 -0.025 0.000 0.929 49 T N 1.653 116.159 114.554 -0.080 0.000 2.963 49 T HA 0.370 4.720 4.350 0.001 0.000 0.343 49 T C 0.341 174.938 174.700 -0.172 0.000 1.146 49 T CA -0.499 61.541 62.100 -0.100 0.000 1.016 49 T CB 0.364 69.181 68.868 -0.085 0.000 1.046 49 T HN -0.103 nan 8.240 nan 0.000 0.496 50 L N 4.571 125.665 121.223 -0.214 0.000 2.467 50 L HA 0.203 4.543 4.340 0.001 0.000 0.270 50 L C -0.643 175.961 176.870 -0.443 0.000 1.205 50 L CA -1.600 52.985 54.840 -0.426 0.000 0.828 50 L CB 0.512 42.303 42.059 -0.445 0.000 1.101 50 L HN 0.337 nan 8.230 nan 0.000 0.479 51 P HA 0.021 nan 4.420 nan 0.000 0.229 51 P C -0.009 177.103 177.300 -0.313 0.000 1.160 51 P CA 0.960 63.790 63.100 -0.451 0.000 0.777 51 P CB 0.435 31.821 31.700 -0.524 0.000 0.814 52 I N 0.025 120.363 120.570 -0.387 0.000 2.433 52 I HA 0.208 4.379 4.170 0.001 0.000 0.292 52 I C -0.476 175.610 176.117 -0.052 0.000 1.001 52 I CA -1.879 59.339 61.300 -0.136 0.000 1.119 52 I CB 0.960 38.920 38.000 -0.067 0.000 1.289 52 I HN -0.139 nan 8.210 nan 0.000 0.438 53 Y N 6.180 126.450 120.300 -0.050 0.000 2.367 53 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 53 Y C -0.271 175.650 175.900 0.035 0.000 0.979 53 Y CA -0.053 58.031 58.100 -0.026 0.000 1.161 53 Y CB 0.635 39.084 38.460 -0.020 0.000 1.155 53 Y HN 0.468 nan 8.280 nan 0.000 0.503 54 E N 7.832 127.563 120.200 -0.781 0.000 2.278 54 E HA 0.287 4.638 4.350 0.001 0.000 0.272 54 E C -2.840 173.331 176.600 -0.715 0.000 0.890 54 E CA -2.280 53.739 56.400 -0.635 0.000 0.770 54 E CB 2.015 31.579 29.700 -0.228 0.000 1.212 54 E HN 0.470 nan 8.360 nan 0.000 0.415 55 P HA 0.030 nan 4.420 nan 0.000 0.262 55 P C 0.835 178.038 177.300 -0.162 0.000 1.182 55 P CA 1.132 64.070 63.100 -0.271 0.000 0.761 55 P CB 0.431 32.066 31.700 -0.107 0.000 0.795 56 G N 2.230 110.968 108.800 -0.102 0.000 2.234 56 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 56 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 56 G C 0.711 175.552 174.900 -0.098 0.000 0.987 56 G CA 0.352 45.402 45.100 -0.083 0.000 0.625 56 G HN 0.555 nan 8.290 nan 0.000 0.532 57 L N 1.227 122.385 121.223 -0.108 0.000 2.027 57 L HA 0.286 4.626 4.340 0.001 0.000 0.206 57 L C 2.612 179.465 176.870 -0.029 0.000 1.074 57 L CA 3.132 57.932 54.840 -0.066 0.000 0.745 57 L CB -0.660 41.365 42.059 -0.057 0.000 0.898 57 L HN 0.383 nan 8.230 nan 0.000 0.433 58 K N -0.398 119.987 120.400 -0.026 0.000 2.020 58 K HA -0.279 4.042 4.320 0.001 0.000 0.212 58 K C 1.915 178.504 176.600 -0.020 0.000 1.050 58 K CA 2.239 58.522 56.287 -0.006 0.000 0.929 58 K CB -0.109 32.397 32.500 0.010 0.000 0.714 58 K HN 0.408 nan 8.250 nan 0.000 0.443 59 E N 0.074 120.248 120.200 -0.043 0.000 2.058 59 E HA -0.174 4.176 4.350 0.001 0.000 0.194 59 E C 1.982 178.510 176.600 -0.119 0.000 0.997 59 E CA 1.552 57.913 56.400 -0.065 0.000 0.801 59 E CB -0.122 29.537 29.700 -0.069 0.000 0.746 59 E HN 0.089 nan 8.360 nan 0.000 0.450 60 V N 0.373 120.179 119.914 -0.180 0.000 2.295 60 V HA -0.256 3.864 4.120 0.001 0.000 0.246 60 V C 2.241 178.251 176.094 -0.139 0.000 1.049 60 V CA 1.515 63.633 62.300 -0.303 0.000 1.024 60 V CB -0.484 31.160 31.823 -0.298 0.000 0.648 60 V HN 0.149 nan 8.190 nan 0.000 0.447 61 V N -0.221 119.678 119.914 -0.026 0.000 2.295 61 V HA -0.272 3.848 4.120 0.001 0.000 0.246 61 V C 2.391 178.511 176.094 0.044 0.000 1.049 61 V CA 2.155 64.499 62.300 0.073 0.000 1.024 61 V CB -0.655 31.279 31.823 0.184 0.000 0.648 61 V HN 0.606 nan 8.190 nan 0.000 0.447 62 E N 0.445 120.655 120.200 0.016 0.000 2.268 62 E HA -0.156 4.195 4.350 0.001 0.000 0.195 62 E C 2.259 178.860 176.600 0.002 0.000 0.995 62 E CA 1.311 57.718 56.400 0.011 0.000 0.836 62 E CB -0.154 29.549 29.700 0.004 0.000 0.763 62 E HN 0.758 nan 8.360 nan 0.000 0.491 63 S N -0.210 115.487 115.700 -0.004 0.000 2.481 63 S HA -0.089 4.382 4.470 0.001 0.000 0.231 63 S C 2.001 176.618 174.600 0.029 0.000 0.996 63 S CA 0.800 59.015 58.200 0.026 0.000 0.942 63 S CB -0.162 63.076 63.200 0.064 0.000 0.768 63 S HN 0.493 nan 8.310 nan 0.000 0.520 64 C N -0.809 118.491 119.300 -0.001 0.000 4.154 64 C HA 0.499 4.960 4.460 0.001 0.000 0.359 64 C C 0.662 175.566 174.990 -0.144 0.000 1.702 64 C CA -0.954 58.031 59.018 -0.054 0.000 1.900 64 C CB -1.244 26.475 27.740 -0.035 0.000 3.051 64 C HN 0.466 nan 8.230 nan 0.000 0.670 65 R N 1.631 122.073 120.500 -0.095 0.000 2.484 65 R HA 0.427 4.767 4.340 0.001 0.000 0.293 65 R C 1.478 177.648 176.300 -0.217 0.000 1.023 65 R CA 1.789 57.806 56.100 -0.137 0.000 1.037 65 R CB -0.132 30.208 30.300 0.066 0.000 0.951 65 R HN 1.214 nan 8.270 nan 0.000 0.418 66 G N 3.495 111.993 108.800 -0.502 0.000 2.217 66 G HA2 -0.306 3.654 3.960 0.001 0.000 0.246 66 G HA3 -0.306 3.654 3.960 0.001 0.000 0.246 66 G C 0.638 175.392 174.900 -0.244 0.000 0.990 66 G CA 0.503 45.403 45.100 -0.333 0.000 0.627 66 G HN 0.633 nan 8.290 nan 0.000 0.522 67 K N 0.058 120.284 120.400 -0.290 0.000 2.107 67 K HA 0.127 4.447 4.320 0.001 0.000 0.211 67 K C 1.812 178.347 176.600 -0.109 0.000 1.024 67 K CA 1.037 57.254 56.287 -0.118 0.000 0.953 67 K CB -0.159 32.290 32.500 -0.084 0.000 0.831 67 K HN 0.397 nan 8.250 nan 0.000 0.454 68 N N 0.416 118.986 118.700 -0.217 0.000 2.143 68 N HA 0.042 4.783 4.740 0.001 0.000 0.222 68 N C -0.437 174.921 175.510 -0.253 0.000 1.264 68 N CA -0.168 52.823 53.050 -0.099 0.000 0.897 68 N CB 0.343 38.801 38.487 -0.049 0.000 1.092 68 N HN 0.024 nan 8.380 nan 0.000 0.516 69 L N 0.861 121.734 121.223 -0.584 0.000 2.313 69 L HA 0.664 5.005 4.340 0.001 0.000 0.283 69 L C -1.700 174.615 176.870 -0.925 0.000 1.013 69 L CA -0.605 53.898 54.840 -0.562 0.000 0.816 69 L CB 0.725 42.557 42.059 -0.379 0.000 1.236 69 L HN -0.065 nan 8.230 nan 0.000 0.419 70 F N 4.569 124.298 119.950 -0.368 0.000 2.578 70 F HA 0.580 5.107 4.527 0.000 0.000 0.311 70 F C -0.896 174.600 175.800 -0.507 0.000 1.094 70 F CA -0.404 57.438 58.000 -0.264 0.000 0.923 70 F CB 1.864 40.785 39.000 -0.131 0.000 1.230 70 F HN 0.185 nan 8.300 nan 0.000 0.450 71 F N 1.414 121.440 119.950 0.127 0.000 2.493 71 F HA 0.665 5.192 4.527 0.000 0.000 0.329 71 F C 0.090 175.942 175.800 0.086 0.000 1.126 71 F CA -0.643 57.385 58.000 0.046 0.000 0.937 71 F CB 2.132 41.155 39.000 0.038 0.000 1.146 71 F HN 0.384 nan 8.300 nan 0.000 0.442 72 S N 0.223 116.044 115.700 0.202 0.000 2.570 72 S HA 0.419 4.889 4.470 0.001 0.000 0.270 72 S C 0.276 174.937 174.600 0.102 0.000 1.149 72 S CA -0.176 58.104 58.200 0.133 0.000 0.837 72 S CB 1.460 64.705 63.200 0.075 0.000 1.124 72 S HN 0.740 nan 8.310 nan 0.000 0.465 73 T N 0.091 114.694 114.554 0.082 0.000 3.107 73 T HA 0.222 4.573 4.350 0.001 0.000 0.249 73 T C 0.442 175.167 174.700 0.041 0.000 1.096 73 T CA -0.020 62.118 62.100 0.063 0.000 1.012 73 T CB -0.462 68.442 68.868 0.059 0.000 0.977 73 T HN 0.389 nan 8.240 nan 0.000 0.527 74 N N 1.585 120.304 118.700 0.031 0.000 2.807 74 N HA 0.277 5.018 4.740 0.001 0.000 0.259 74 N C 0.815 176.330 175.510 0.008 0.000 1.149 74 N CA -0.474 52.584 53.050 0.014 0.000 1.042 74 N CB -0.467 38.021 38.487 0.001 0.000 1.367 74 N HN 0.430 nan 8.380 nan 0.000 0.516 75 I N 0.488 121.067 120.570 0.014 0.000 2.179 75 I HA -0.246 3.925 4.170 0.001 0.000 0.242 75 I C 1.342 177.461 176.117 0.003 0.000 1.088 75 I CA 0.905 62.212 61.300 0.012 0.000 1.357 75 I CB 0.051 38.063 38.000 0.021 0.000 1.051 75 I HN 0.285 nan 8.210 nan 0.000 0.409 76 D N 0.818 121.220 120.400 0.002 0.000 2.117 76 D HA -0.184 4.457 4.640 0.001 0.000 0.197 76 D C 1.808 178.099 176.300 -0.015 0.000 0.987 76 D CA 1.281 55.278 54.000 -0.005 0.000 0.829 76 D CB -0.356 40.443 40.800 -0.002 0.000 0.961 76 D HN 0.286 nan 8.370 nan 0.000 0.460 77 D N 0.227 120.616 120.400 -0.018 0.000 2.117 77 D HA -0.041 4.599 4.640 0.001 0.000 0.198 77 D C 2.032 178.310 176.300 -0.036 0.000 0.982 77 D CA 1.028 55.011 54.000 -0.029 0.000 0.828 77 D CB -0.168 40.611 40.800 -0.034 0.000 0.967 77 D HN 0.097 nan 8.370 nan 0.000 0.464 78 A N 0.802 123.602 122.820 -0.033 0.000 1.908 78 A HA -0.168 4.153 4.320 0.001 0.000 0.218 78 A C 2.377 179.941 177.584 -0.033 0.000 1.181 78 A CA 1.009 53.025 52.037 -0.037 0.000 0.627 78 A CB -0.707 18.276 19.000 -0.028 0.000 0.818 78 A HN 0.209 nan 8.150 nan 0.000 0.445 79 I N -0.710 119.844 120.570 -0.027 0.000 2.142 79 I HA -0.273 3.897 4.170 0.001 0.000 0.240 79 I C 2.516 178.608 176.117 -0.042 0.000 1.078 79 I CA 1.661 62.941 61.300 -0.033 0.000 1.343 79 I CB -0.340 37.645 38.000 -0.026 0.000 1.046 79 I HN 0.279 nan 8.210 nan 0.000 0.405 80 K N 0.661 121.039 120.400 -0.037 0.000 2.044 80 K HA -0.233 4.087 4.320 0.001 0.000 0.210 80 K C 1.993 178.573 176.600 -0.033 0.000 1.049 80 K CA 1.744 58.009 56.287 -0.037 0.000 0.927 80 K CB -0.169 32.312 32.500 -0.032 0.000 0.713 80 K HN 0.399 nan 8.250 nan 0.000 0.443 81 E N 0.295 120.475 120.200 -0.034 0.000 2.208 81 E HA -0.030 4.321 4.350 0.001 0.000 0.193 81 E C 0.347 176.935 176.600 -0.021 0.000 0.988 81 E CA 0.043 56.425 56.400 -0.030 0.000 0.828 81 E CB 0.110 29.784 29.700 -0.043 0.000 0.763 81 E HN 0.239 nan 8.360 nan 0.000 0.478 82 A N 1.694 124.497 122.820 -0.029 0.000 2.462 82 A HA -0.019 4.302 4.320 0.001 0.000 0.243 82 A C 0.494 178.076 177.584 -0.003 0.000 1.076 82 A CA -0.184 51.837 52.037 -0.028 0.000 0.773 82 A CB 0.369 19.340 19.000 -0.048 0.000 1.010 82 A HN -0.004 nan 8.150 nan 0.000 0.493 83 D N 0.183 120.604 120.400 0.034 0.000 2.213 83 D HA 0.023 4.663 4.640 0.001 0.000 0.205 83 D C 0.245 176.571 176.300 0.043 0.000 0.961 83 D CA 0.905 54.986 54.000 0.136 0.000 0.853 83 D CB 0.212 41.159 40.800 0.245 0.000 0.967 83 D HN 0.338 nan 8.370 nan 0.000 0.496 84 L N 1.377 122.570 121.223 -0.050 0.000 2.409 84 L HA 0.371 4.711 4.340 0.001 0.000 0.272 84 L C -1.490 175.246 176.870 -0.224 0.000 0.980 84 L CA -0.594 54.143 54.840 -0.171 0.000 0.826 84 L CB 2.099 44.020 42.059 -0.230 0.000 1.268 84 L HN -0.357 nan 8.230 nan 0.000 0.407 85 V N 5.601 125.382 119.914 -0.223 0.000 2.409 85 V HA 0.415 4.535 4.120 0.001 0.000 0.291 85 V C -0.347 175.659 176.094 -0.146 0.000 1.020 85 V CA -0.516 61.700 62.300 -0.141 0.000 0.848 85 V CB 1.525 33.312 31.823 -0.060 0.000 0.990 85 V HN 0.521 nan 8.190 nan 0.000 0.430 86 F N 4.679 124.629 119.950 -0.001 0.000 2.396 86 F HA 0.527 5.054 4.527 0.001 0.000 0.343 86 F C 0.450 176.254 175.800 0.007 0.000 1.104 86 F CA -0.668 57.335 58.000 0.005 0.000 1.161 86 F CB 1.061 40.058 39.000 -0.005 0.000 1.146 86 F HN 0.267 nan 8.300 nan 0.000 0.522 87 I N 2.548 123.257 120.570 0.232 0.000 2.312 87 I HA 0.195 4.366 4.170 0.001 0.000 0.290 87 I C 0.266 176.448 176.117 0.108 0.000 1.008 87 I CA -0.107 61.274 61.300 0.135 0.000 1.226 87 I CB 1.303 39.361 38.000 0.095 0.000 1.371 87 I HN 0.510 nan 8.210 nan 0.000 0.468 88 S N 6.609 122.352 115.700 0.071 0.000 2.526 88 S HA 0.316 4.786 4.470 0.001 0.000 0.220 88 S C -0.342 174.272 174.600 0.023 0.000 1.159 88 S CA -0.581 57.635 58.200 0.027 0.000 1.196 88 S CB -0.086 63.105 63.200 -0.015 0.000 1.225 88 S HN 0.421 nan 8.310 nan 0.000 0.432 89 V N 0.537 120.471 119.914 0.034 0.000 2.966 89 V HA 0.686 4.806 4.120 0.001 0.000 0.317 89 V C 0.263 176.379 176.094 0.038 0.000 1.070 89 V CA -1.113 61.199 62.300 0.020 0.000 1.008 89 V CB 0.974 32.820 31.823 0.038 0.000 1.070 89 V HN 0.444 nan 8.190 nan 0.000 0.457 90 N N 1.294 120.007 118.700 0.021 0.000 2.482 90 N HA 0.386 5.126 4.740 0.001 0.000 0.260 90 N C 0.004 175.613 175.510 0.165 0.000 1.236 90 N CA 0.555 53.645 53.050 0.068 0.000 0.938 90 N CB 0.945 39.458 38.487 0.042 0.000 1.128 90 N HN 1.126 nan 8.380 nan 0.000 0.448 91 T N 0.557 115.170 114.554 0.099 0.000 3.250 91 T HA 0.427 4.777 4.350 0.001 0.000 0.391 91 T C -2.703 172.020 174.700 0.039 0.000 1.502 91 T CA -1.732 60.414 62.100 0.077 0.000 1.320 91 T CB 0.813 69.698 68.868 0.028 0.000 1.102 91 T HN 0.313 nan 8.240 nan 0.000 0.610 92 P HA 0.205 nan 4.420 nan 0.000 0.272 92 P C -0.013 177.258 177.300 -0.048 0.000 1.230 92 P CA -0.057 63.051 63.100 0.013 0.000 0.788 92 P CB 0.481 32.206 31.700 0.043 0.000 0.949 93 T N 2.241 116.758 114.554 -0.061 0.000 2.916 93 T HA 0.087 4.437 4.350 0.001 0.000 0.303 93 T C 0.561 175.174 174.700 -0.146 0.000 1.025 93 T CA -0.242 61.801 62.100 -0.096 0.000 1.142 93 T CB 0.033 68.856 68.868 -0.075 0.000 0.947 93 T HN 0.246 nan 8.240 nan 0.000 0.544 94 K N 2.014 122.297 120.400 -0.195 0.000 2.448 94 K HA 0.073 4.394 4.320 0.001 0.000 0.278 94 K C 1.417 177.855 176.600 -0.270 0.000 1.009 94 K CA 0.045 56.163 56.287 -0.280 0.000 0.995 94 K CB 0.364 32.700 32.500 -0.274 0.000 0.917 94 K HN 0.766 nan 8.250 nan 0.000 0.481 95 T N -0.833 113.482 114.554 -0.398 0.000 3.069 95 T HA 0.093 4.444 4.350 0.001 0.000 0.252 95 T C -0.200 174.416 174.700 -0.140 0.000 1.053 95 T CA -0.138 61.818 62.100 -0.239 0.000 0.964 95 T CB -0.207 68.555 68.868 -0.178 0.000 1.005 95 T HN 0.582 nan 8.240 nan 0.000 0.532 96 Y N -1.839 118.442 120.300 -0.032 0.000 2.689 96 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 96 Y C 0.412 176.292 175.900 -0.033 0.000 1.208 96 Y CA -1.578 56.507 58.100 -0.025 0.000 1.055 96 Y CB 0.767 39.217 38.460 -0.016 0.000 1.304 96 Y HN 0.403 nan 8.280 nan 0.000 0.455 97 G N 0.879 109.821 108.800 0.236 0.000 2.632 97 G HA2 -0.075 3.885 3.960 0.001 0.000 0.224 97 G HA3 -0.075 3.885 3.960 0.001 0.000 0.224 97 G C -0.826 174.112 174.900 0.064 0.000 1.341 97 G CA -0.579 44.613 45.100 0.153 0.000 0.880 97 G HN 0.751 nan 8.290 nan 0.000 0.566 98 M N 1.622 121.257 119.600 0.057 0.000 2.356 98 M HA 0.377 4.857 4.480 0.001 0.000 0.348 98 M C 1.634 177.911 176.300 -0.039 0.000 1.595 98 M CA 1.491 56.826 55.300 0.059 0.000 1.095 98 M CB -0.749 31.911 32.600 0.100 0.000 1.963 98 M HN 2.533 nan 8.290 nan 0.000 0.459 99 G N 2.966 111.722 108.800 -0.073 0.000 2.136 99 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 99 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 99 G C 0.290 175.014 174.900 -0.294 0.000 0.989 99 G CA 0.316 45.163 45.100 -0.421 0.000 0.682 99 G HN 0.753 nan 8.290 nan 0.000 0.522 100 K N 0.331 120.655 120.400 -0.126 0.000 2.511 100 K HA 0.290 4.610 4.320 0.001 0.000 0.277 100 K C 1.676 178.224 176.600 -0.086 0.000 1.025 100 K CA 1.476 57.710 56.287 -0.088 0.000 1.112 100 K CB -0.512 31.983 32.500 -0.009 0.000 0.859 100 K HN 1.606 nan 8.250 nan 0.000 0.485 101 G N 3.807 112.550 108.800 -0.095 0.000 2.179 101 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 101 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 101 G C 0.661 175.523 174.900 -0.063 0.000 0.977 101 G CA 0.612 45.677 45.100 -0.059 0.000 0.641 101 G HN 0.764 nan 8.290 nan 0.000 0.533 102 R N -0.730 119.695 120.500 -0.125 0.000 3.062 102 R HA 0.504 4.845 4.340 0.001 0.000 0.161 102 R C 1.272 177.455 176.300 -0.195 0.000 0.778 102 R CA 0.300 56.336 56.100 -0.108 0.000 1.168 102 R CB 0.006 30.278 30.300 -0.046 0.000 1.618 102 R HN 0.682 nan 8.270 nan 0.000 0.566 103 A N 1.927 124.476 122.820 -0.450 0.000 2.407 103 A HA 0.620 4.940 4.320 0.001 0.000 0.248 103 A C 0.147 177.598 177.584 -0.222 0.000 1.082 103 A CA -0.047 51.698 52.037 -0.486 0.000 0.785 103 A CB 0.323 18.812 19.000 -0.852 0.000 1.020 103 A HN 0.366 nan 8.150 nan 0.000 0.489 104 A N 1.592 124.342 122.820 -0.117 0.000 2.388 104 A HA 0.471 4.791 4.320 0.001 0.000 0.257 104 A C -0.031 177.497 177.584 -0.093 0.000 1.095 104 A CA -0.268 51.721 52.037 -0.079 0.000 0.791 104 A CB 0.180 19.161 19.000 -0.032 0.000 1.029 104 A HN 0.796 nan 8.150 nan 0.000 0.489 105 D N 2.292 122.631 120.400 -0.102 0.000 2.359 105 D HA 0.300 4.941 4.640 0.001 0.000 0.230 105 D C 0.448 176.683 176.300 -0.108 0.000 1.118 105 D CA -0.165 53.758 54.000 -0.128 0.000 0.844 105 D CB 0.800 41.491 40.800 -0.181 0.000 1.059 105 D HN 0.425 nan 8.370 nan 0.000 0.493 106 L N 4.147 125.317 121.223 -0.089 0.000 2.627 106 L HA -0.018 4.322 4.340 0.001 0.000 0.233 106 L C 2.355 179.168 176.870 -0.095 0.000 1.144 106 L CA 0.064 54.865 54.840 -0.065 0.000 0.892 106 L CB -0.142 41.892 42.059 -0.042 0.000 1.039 106 L HN 0.423 nan 8.230 nan 0.000 0.442 107 K N -0.362 119.919 120.400 -0.198 0.000 2.063 107 K HA -0.232 4.088 4.320 0.001 0.000 0.208 107 K C 1.597 178.088 176.600 -0.182 0.000 1.048 107 K CA 1.672 57.812 56.287 -0.246 0.000 0.928 107 K CB -0.512 31.756 32.500 -0.388 0.000 0.713 107 K HN 0.160 nan 8.250 nan 0.000 0.442 108 Y N 1.593 121.891 120.300 -0.003 0.000 2.314 108 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 108 Y C 2.351 178.253 175.900 0.004 0.000 1.129 108 Y CA 0.086 58.189 58.100 0.005 0.000 1.201 108 Y CB -0.200 38.264 38.460 0.007 0.000 0.999 108 Y HN -0.022 nan 8.280 nan 0.000 0.541 109 I N 0.235 120.876 120.570 0.120 0.000 2.179 109 I HA -0.277 3.893 4.170 0.001 0.000 0.242 109 I C 2.398 178.530 176.117 0.024 0.000 1.088 109 I CA 1.682 63.017 61.300 0.057 0.000 1.357 109 I CB -0.979 37.030 38.000 0.015 0.000 1.051 109 I HN 0.333 nan 8.210 nan 0.000 0.409 110 E N 1.345 121.546 120.200 0.002 0.000 2.051 110 E HA -0.222 4.129 4.350 0.001 0.000 0.192 110 E C 2.309 178.924 176.600 0.024 0.000 0.991 110 E CA 1.557 57.950 56.400 -0.011 0.000 0.799 110 E CB 0.024 29.709 29.700 -0.024 0.000 0.748 110 E HN 0.407 nan 8.360 nan 0.000 0.449 111 A N 0.646 123.496 122.820 0.051 0.000 1.883 111 A HA -0.239 4.081 4.320 0.001 0.000 0.217 111 A C 2.531 180.165 177.584 0.083 0.000 1.186 111 A CA 1.635 53.718 52.037 0.076 0.000 0.624 111 A CB -1.102 17.969 19.000 0.118 0.000 0.822 111 A HN 0.561 nan 8.150 nan 0.000 0.444 112 C N -1.227 118.127 119.300 0.091 0.000 2.432 112 C HA 0.040 4.500 4.460 0.001 0.000 0.277 112 C C 3.352 178.407 174.990 0.110 0.000 1.249 112 C CA 0.821 59.893 59.018 0.090 0.000 1.725 112 C CB -1.405 26.387 27.740 0.087 0.000 2.028 112 C HN 0.716 nan 8.230 nan 0.000 0.477 113 A N 0.650 123.524 122.820 0.090 0.000 1.883 113 A HA -0.224 4.096 4.320 0.001 0.000 0.217 113 A C 2.210 179.935 177.584 0.234 0.000 1.186 113 A CA 1.704 53.829 52.037 0.146 0.000 0.624 113 A CB -0.593 18.343 19.000 -0.106 0.000 0.822 113 A HN 0.676 nan 8.150 nan 0.000 0.444 114 R N -1.216 119.359 120.500 0.125 0.000 2.105 114 R HA -0.130 4.210 4.340 0.001 0.000 0.239 114 R C 2.509 178.868 176.300 0.098 0.000 1.135 114 R CA 1.648 57.815 56.100 0.111 0.000 0.967 114 R CB -0.275 30.066 30.300 0.068 0.000 0.861 114 R HN 0.577 nan 8.270 nan 0.000 0.442 115 R N 0.893 121.445 120.500 0.087 0.000 2.090 115 R HA -0.031 4.310 4.340 0.001 0.000 0.228 115 R C 2.097 178.427 176.300 0.051 0.000 1.110 115 R CA 1.042 57.179 56.100 0.061 0.000 0.973 115 R CB -0.095 30.239 30.300 0.057 0.000 0.869 115 R HN 0.162 nan 8.270 nan 0.000 0.440 116 I N -0.372 120.246 120.570 0.080 0.000 2.226 116 I HA -0.252 3.918 4.170 0.001 0.000 0.245 116 I C 2.243 178.331 176.117 -0.048 0.000 1.100 116 I CA 0.968 62.286 61.300 0.031 0.000 1.374 116 I CB -0.200 37.856 38.000 0.093 0.000 1.057 116 I HN 0.090 nan 8.210 nan 0.000 0.413 117 V N 0.285 120.198 119.914 -0.001 0.000 2.453 117 V HA -0.290 3.831 4.120 0.001 0.000 0.247 117 V C 2.418 178.482 176.094 -0.049 0.000 1.048 117 V CA 1.933 64.184 62.300 -0.082 0.000 1.049 117 V CB -0.210 31.639 31.823 0.043 0.000 0.672 117 V HN 0.486 nan 8.190 nan 0.000 0.457 118 Q N -0.293 119.505 119.800 -0.005 0.000 2.119 118 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 118 Q C 1.471 177.458 176.000 -0.020 0.000 0.972 118 Q CA 1.561 57.361 55.803 -0.005 0.000 0.847 118 Q CB -0.007 28.739 28.738 0.013 0.000 0.903 118 Q HN 0.649 nan 8.270 nan 0.000 0.433 119 N N 0.048 118.732 118.700 -0.027 0.000 2.276 119 N HA 0.095 4.835 4.740 0.001 0.000 0.212 119 N C -0.846 174.632 175.510 -0.055 0.000 1.127 119 N CA 0.022 53.052 53.050 -0.033 0.000 0.834 119 N CB 1.003 39.477 38.487 -0.022 0.000 1.014 119 N HN -0.047 nan 8.380 nan 0.000 0.491 120 S N 0.418 116.070 115.700 -0.081 0.000 2.532 120 S HA 0.476 4.946 4.470 0.001 0.000 0.301 120 S C -0.401 174.141 174.600 -0.096 0.000 1.083 120 S CA -0.766 57.370 58.200 -0.108 0.000 1.025 120 S CB 2.065 65.156 63.200 -0.182 0.000 1.056 120 S HN 0.151 nan 8.310 nan 0.000 0.494 121 N N 0.289 118.940 118.700 -0.081 0.000 2.357 121 N HA 0.654 5.394 4.740 0.001 0.000 0.284 121 N C 0.374 175.851 175.510 -0.055 0.000 1.236 121 N CA 0.143 53.155 53.050 -0.063 0.000 0.774 121 N CB 1.980 40.443 38.487 -0.040 0.000 1.534 121 N HN 0.864 nan 8.380 nan 0.000 0.478 122 G N 0.614 109.391 108.800 -0.037 0.000 2.547 122 G HA2 -0.318 3.642 3.960 0.001 0.000 0.271 122 G HA3 -0.318 3.642 3.960 0.001 0.000 0.271 122 G C -0.824 174.076 174.900 -0.000 0.000 1.209 122 G CA 0.128 45.227 45.100 -0.002 0.000 0.959 122 G HN 0.591 nan 8.290 nan 0.000 0.563 123 Y N 2.643 122.874 120.300 -0.115 0.000 2.328 123 Y HA 0.683 5.233 4.550 0.001 0.000 0.337 123 Y C 0.425 176.218 175.900 -0.179 0.000 1.008 123 Y CA -0.260 57.734 58.100 -0.178 0.000 1.129 123 Y CB 0.881 39.195 38.460 -0.243 0.000 1.185 123 Y HN 0.582 nan 8.280 nan 0.000 0.476 124 K N 6.640 126.629 120.400 -0.684 0.000 2.508 124 K HA 0.507 4.827 4.320 0.001 0.000 0.260 124 K C -1.655 174.517 176.600 -0.713 0.000 0.949 124 K CA -0.896 55.059 56.287 -0.553 0.000 0.834 124 K CB 2.588 34.906 32.500 -0.303 0.000 1.365 124 K HN 0.591 nan 8.250 nan 0.000 0.437 125 I N 2.188 122.479 120.570 -0.465 0.000 2.336 125 I HA 0.256 4.426 4.170 0.001 0.000 0.292 125 I C -0.610 175.384 176.117 -0.204 0.000 0.991 125 I CA -1.043 60.063 61.300 -0.324 0.000 1.227 125 I CB 1.620 39.507 38.000 -0.190 0.000 1.366 125 I HN 0.135 nan 8.210 nan 0.000 0.466 126 V N 5.285 125.130 119.914 -0.115 0.000 2.417 126 V HA 0.448 4.568 4.120 0.001 0.000 0.291 126 V C -0.072 176.019 176.094 -0.005 0.000 1.024 126 V CA -0.328 61.961 62.300 -0.019 0.000 0.861 126 V CB 1.780 33.703 31.823 0.167 0.000 0.985 126 V HN 0.724 nan 8.190 nan 0.000 0.436 127 T N 4.182 118.731 114.554 -0.007 0.000 2.840 127 T HA 0.353 4.704 4.350 0.001 0.000 0.287 127 T C -0.435 174.363 174.700 0.164 0.000 0.991 127 T CA -0.604 61.532 62.100 0.060 0.000 0.964 127 T CB 1.079 69.969 68.868 0.037 0.000 0.954 127 T HN 0.735 nan 8.240 nan 0.000 0.438 128 E N 2.293 122.553 120.200 0.100 0.000 2.257 128 E HA 0.180 4.530 4.350 0.001 0.000 0.278 128 E C 0.625 177.287 176.600 0.102 0.000 1.049 128 E CA -0.269 56.179 56.400 0.080 0.000 0.876 128 E CB 1.101 30.808 29.700 0.012 0.000 1.035 128 E HN 0.415 nan 8.360 nan 0.000 0.419 129 K N 1.720 122.177 120.400 0.096 0.000 2.370 129 K HA 0.028 4.349 4.320 0.001 0.000 0.194 129 K C 0.193 176.763 176.600 -0.050 0.000 1.070 129 K CA 0.056 56.346 56.287 0.005 0.000 0.998 129 K CB 0.594 33.033 32.500 -0.103 0.000 0.911 129 K HN 0.471 nan 8.250 nan 0.000 0.533 130 S N 0.383 116.071 115.700 -0.021 0.000 2.593 130 S HA 0.453 4.924 4.470 0.001 0.000 0.269 130 S C 0.195 174.764 174.600 -0.052 0.000 1.334 130 S CA -0.628 57.554 58.200 -0.029 0.000 1.015 130 S CB 1.328 64.530 63.200 0.003 0.000 0.912 130 S HN 0.238 nan 8.310 nan 0.000 0.541 131 A N 1.477 124.260 122.820 -0.061 0.000 2.476 131 A HA 0.505 4.826 4.320 0.001 0.000 0.275 131 A C 0.363 177.922 177.584 -0.042 0.000 1.133 131 A CA -0.523 51.469 52.037 -0.075 0.000 0.797 131 A CB -1.173 17.780 19.000 -0.079 0.000 1.081 131 A HN 1.460 nan 8.150 nan 0.000 0.510 132 V N 1.036 120.926 119.914 -0.040 0.000 2.919 132 V HA 0.822 4.943 4.120 0.001 0.000 0.316 132 V C -2.516 173.571 176.094 -0.011 0.000 1.077 132 V CA -2.440 59.848 62.300 -0.020 0.000 0.977 132 V CB 1.637 33.447 31.823 -0.021 0.000 1.039 132 V HN 0.719 nan 8.190 nan 0.000 0.441 133 P HA 0.230 nan 4.420 nan 0.000 0.272 133 P C -0.171 177.152 177.300 0.038 0.000 1.230 133 P CA -0.114 63.002 63.100 0.027 0.000 0.788 133 P CB 0.986 32.711 31.700 0.042 0.000 0.949 134 V N 1.658 121.609 119.914 0.062 0.000 2.673 134 V HA 0.253 4.373 4.120 0.001 0.000 0.303 134 V C 1.811 177.978 176.094 0.121 0.000 1.046 134 V CA 1.561 63.923 62.300 0.104 0.000 1.126 134 V CB -0.789 31.107 31.823 0.122 0.000 0.934 134 V HN 1.020 nan 8.190 nan 0.000 0.487 135 R N 2.121 122.709 120.500 0.147 0.000 3.408 135 R HA -0.187 4.154 4.340 0.001 0.000 0.494 135 R C 1.536 177.852 176.300 0.027 0.000 0.800 135 R CA 1.748 57.926 56.100 0.129 0.000 1.331 135 R CB -2.682 27.708 30.300 0.150 0.000 2.035 135 R HN 1.870 nan 8.270 nan 0.000 0.464 136 A N 0.260 123.080 122.820 -0.000 0.000 1.948 136 A HA 0.284 4.604 4.320 0.001 0.000 0.220 136 A C 2.818 180.349 177.584 -0.089 0.000 1.177 136 A CA 2.802 54.816 52.037 -0.038 0.000 0.636 136 A CB -0.873 18.108 19.000 -0.033 0.000 0.815 136 A HN 2.142 nan 8.150 nan 0.000 0.449 137 A N -1.070 121.677 122.820 -0.122 0.000 1.969 137 A HA -0.023 4.298 4.320 0.001 0.000 0.218 137 A C 1.981 179.451 177.584 -0.190 0.000 1.169 137 A CA 1.809 53.739 52.037 -0.179 0.000 0.635 137 A CB -0.616 18.248 19.000 -0.225 0.000 0.810 137 A HN 0.478 nan 8.150 nan 0.000 0.445 138 E N -0.048 120.066 120.200 -0.144 0.000 2.085 138 E HA -0.143 4.207 4.350 0.001 0.000 0.194 138 E C 2.500 179.047 176.600 -0.089 0.000 0.994 138 E CA 1.599 57.951 56.400 -0.081 0.000 0.801 138 E CB -0.480 29.245 29.700 0.043 0.000 0.743 138 E HN 0.804 nan 8.360 nan 0.000 0.453 139 S N -0.100 115.546 115.700 -0.088 0.000 2.368 139 S HA -0.045 4.426 4.470 0.001 0.000 0.225 139 S C 1.999 176.484 174.600 -0.191 0.000 1.030 139 S CA 1.399 59.539 58.200 -0.100 0.000 0.999 139 S CB -0.350 62.807 63.200 -0.073 0.000 0.844 139 S HN 0.435 nan 8.310 nan 0.000 0.459 140 I N 0.990 121.396 120.570 -0.273 0.000 2.226 140 I HA -0.207 3.964 4.170 0.001 0.000 0.245 140 I C 2.733 178.430 176.117 -0.699 0.000 1.100 140 I CA 1.192 62.172 61.300 -0.534 0.000 1.374 140 I CB -0.248 37.444 38.000 -0.513 0.000 1.057 140 I HN 0.156 nan 8.210 nan 0.000 0.413 141 R N 0.616 120.882 120.500 -0.390 0.000 2.081 141 R HA -0.107 4.233 4.340 0.001 0.000 0.235 141 R C 2.495 178.726 176.300 -0.115 0.000 1.131 141 R CA 1.259 57.230 56.100 -0.214 0.000 0.960 141 R CB -0.066 30.164 30.300 -0.116 0.000 0.856 141 R HN 0.216 nan 8.270 nan 0.000 0.436 142 R N -0.005 120.428 120.500 -0.112 0.000 2.092 142 R HA -0.077 4.264 4.340 0.001 0.000 0.231 142 R C 2.281 178.564 176.300 -0.029 0.000 1.119 142 R CA 1.292 57.366 56.100 -0.044 0.000 0.970 142 R CB -0.404 29.875 30.300 -0.035 0.000 0.864 142 R HN 0.326 nan 8.270 nan 0.000 0.440 143 I N 0.263 120.780 120.570 -0.089 0.000 2.252 143 I HA -0.262 3.908 4.170 0.001 0.000 0.245 143 I C 1.989 178.184 176.117 0.129 0.000 1.102 143 I CA 1.179 62.464 61.300 -0.024 0.000 1.385 143 I CB -0.283 37.664 38.000 -0.087 0.000 1.064 143 I HN -0.031 nan 8.210 nan 0.000 0.414 144 F N 1.140 121.077 119.950 -0.023 0.000 2.146 144 F HA -0.193 4.335 4.527 0.001 0.000 0.298 144 F C 2.351 178.137 175.800 -0.024 0.000 1.096 144 F CA 1.011 58.993 58.000 -0.030 0.000 1.275 144 F CB -1.228 37.745 39.000 -0.045 0.000 1.008 144 F HN 0.132 nan 8.300 nan 0.000 0.480 145 D N -0.013 120.492 120.400 0.174 0.000 2.178 145 D HA -0.093 4.547 4.640 0.001 0.000 0.201 145 D C 2.292 178.631 176.300 0.065 0.000 0.980 145 D CA 1.332 55.386 54.000 0.091 0.000 0.842 145 D CB -0.445 40.390 40.800 0.058 0.000 0.948 145 D HN 0.221 nan 8.370 nan 0.000 0.472 146 A N 0.301 123.160 122.820 0.064 0.000 2.067 146 A HA -0.042 4.278 4.320 0.001 0.000 0.217 146 A C 1.325 178.938 177.584 0.048 0.000 1.156 146 A CA 0.640 52.704 52.037 0.046 0.000 0.683 146 A CB 0.026 19.047 19.000 0.036 0.000 0.808 146 A HN 0.102 nan 8.150 nan 0.000 0.455 147 N N 0.077 118.816 118.700 0.066 0.000 2.480 147 N HA 0.062 4.802 4.740 0.001 0.000 0.281 147 N C -0.341 175.187 175.510 0.031 0.000 1.381 147 N CA 0.062 53.142 53.050 0.051 0.000 0.903 147 N CB 0.701 39.229 38.487 0.067 0.000 1.274 147 N HN 0.256 nan 8.380 nan 0.000 0.505 148 T N 0.628 115.197 114.554 0.025 0.000 2.868 148 T HA 0.267 4.618 4.350 0.001 0.000 0.292 148 T C -0.045 174.650 174.700 -0.009 0.000 1.028 148 T CA 0.322 62.423 62.100 0.002 0.000 1.059 148 T CB 0.889 69.762 68.868 0.008 0.000 0.991 148 T HN 0.099 nan 8.240 nan 0.000 0.531 149 K N 3.124 123.510 120.400 -0.024 0.000 2.443 149 K HA 0.500 4.820 4.320 0.001 0.000 0.251 149 K C -2.731 173.856 176.600 -0.022 0.000 0.972 149 K CA -2.126 54.147 56.287 -0.022 0.000 0.833 149 K CB 1.571 34.051 32.500 -0.032 0.000 1.317 149 K HN 0.342 nan 8.250 nan 0.000 0.441 150 P HA -0.005 nan 4.420 nan 0.000 0.262 150 P C -0.676 176.613 177.300 -0.018 0.000 1.182 150 P CA 0.321 63.413 63.100 -0.014 0.000 0.761 150 P CB 0.244 31.938 31.700 -0.011 0.000 0.795 151 N N -1.028 117.663 118.700 -0.016 0.000 2.753 151 N HA -0.203 4.537 4.740 0.001 0.000 0.251 151 N C -0.300 175.196 175.510 -0.024 0.000 1.097 151 N CA 0.562 53.603 53.050 -0.015 0.000 0.786 151 N CB -1.363 37.117 38.487 -0.012 0.000 1.137 151 N HN 0.295 nan 8.380 nan 0.000 0.566 152 L N 1.646 122.844 121.223 -0.041 0.000 2.276 152 L HA 0.470 4.810 4.340 0.001 0.000 0.286 152 L C 0.118 176.942 176.870 -0.076 0.000 1.061 152 L CA -0.152 54.643 54.840 -0.075 0.000 0.807 152 L CB 0.939 42.939 42.059 -0.099 0.000 1.177 152 L HN 0.074 nan 8.230 nan 0.000 0.429 153 N N 5.408 124.052 118.700 -0.093 0.000 2.648 153 N HA 0.316 5.056 4.740 0.001 0.000 0.261 153 N C -1.780 173.592 175.510 -0.230 0.000 1.138 153 N CA -0.298 52.702 53.050 -0.084 0.000 0.804 153 N CB 0.412 38.925 38.487 0.044 0.000 1.237 153 N HN 0.592 nan 8.380 nan 0.000 0.532 154 L N 2.108 123.169 121.223 -0.269 0.000 2.275 154 L HA 0.452 4.793 4.340 0.001 0.000 0.288 154 L C 0.194 176.943 176.870 -0.201 0.000 1.046 154 L CA -0.715 53.904 54.840 -0.369 0.000 0.805 154 L CB 1.276 42.951 42.059 -0.641 0.000 1.193 154 L HN 0.224 nan 8.230 nan 0.000 0.426 155 Q N 3.011 122.652 119.800 -0.265 0.000 2.256 155 Q HA 0.479 4.819 4.340 0.001 0.000 0.257 155 Q C -0.700 175.271 176.000 -0.049 0.000 0.936 155 Q CA -0.597 55.127 55.803 -0.131 0.000 0.903 155 Q CB 2.861 31.492 28.738 -0.178 0.000 1.263 155 Q HN 0.323 nan 8.270 nan 0.000 0.440 156 V N 4.098 124.010 119.914 -0.003 0.000 2.398 156 V HA 0.518 4.638 4.120 0.001 0.000 0.286 156 V C 0.052 176.114 176.094 -0.052 0.000 1.026 156 V CA -0.500 61.797 62.300 -0.006 0.000 0.868 156 V CB 1.302 33.105 31.823 -0.034 0.000 0.982 156 V HN 0.559 nan 8.190 nan 0.000 0.443 157 L N 2.943 124.143 121.223 -0.037 0.000 2.309 157 L HA 0.688 5.028 4.340 0.001 0.000 0.261 157 L C -0.168 176.692 176.870 -0.017 0.000 1.021 157 L CA -0.530 54.292 54.840 -0.030 0.000 0.823 157 L CB 2.433 44.493 42.059 0.002 0.000 1.366 157 L HN 0.631 nan 8.230 nan 0.000 0.423 158 S N 1.228 116.918 115.700 -0.016 0.000 2.473 158 S HA 0.407 4.878 4.470 0.001 0.000 0.307 158 S C -0.753 173.872 174.600 0.040 0.000 1.094 158 S CA -0.581 57.618 58.200 -0.002 0.000 1.070 158 S CB 0.815 63.991 63.200 -0.041 0.000 1.019 158 S HN 0.740 nan 8.310 nan 0.000 0.480 159 N N 4.947 123.688 118.700 0.068 0.000 2.722 159 N HA 0.315 5.055 4.740 0.001 0.000 0.242 159 N C -3.097 172.420 175.510 0.010 0.000 1.398 159 N CA -1.385 51.718 53.050 0.088 0.000 0.755 159 N CB 1.147 39.782 38.487 0.246 0.000 1.268 159 N HN 0.334 nan 8.380 nan 0.000 0.522 160 P HA 0.015 nan 4.420 nan 0.000 0.272 160 P C -0.621 176.455 177.300 -0.373 0.000 1.223 160 P CA 0.094 63.042 63.100 -0.253 0.000 0.784 160 P CB 0.683 32.156 31.700 -0.378 0.000 0.923 161 E N 2.704 122.661 120.200 -0.405 0.000 2.283 161 E HA 0.151 4.501 4.350 0.001 0.000 0.278 161 E C -1.426 174.841 176.600 -0.554 0.000 1.027 161 E CA -0.215 55.998 56.400 -0.312 0.000 0.843 161 E CB 0.223 29.820 29.700 -0.172 0.000 1.062 161 E HN 0.267 nan 8.360 nan 0.000 0.401 162 F N 4.779 124.725 119.950 -0.006 0.000 2.531 162 F HA 0.353 4.880 4.527 0.000 0.000 0.333 162 F C -0.424 175.392 175.800 0.026 0.000 1.292 162 F CA -0.482 57.519 58.000 0.003 0.000 1.184 162 F CB 0.578 39.568 39.000 -0.015 0.000 1.426 162 F HN 0.196 nan 8.300 nan 0.000 0.559 163 L N 1.559 122.872 121.223 0.150 0.000 2.342 163 L HA 0.932 5.273 4.340 0.001 0.000 0.271 163 L C -0.063 176.930 176.870 0.207 0.000 1.008 163 L CA -1.111 53.821 54.840 0.152 0.000 0.818 163 L CB 2.001 44.105 42.059 0.075 0.000 1.296 163 L HN 0.373 nan 8.230 nan 0.000 0.427 164 A N 0.910 123.857 122.820 0.211 0.000 2.356 164 A HA 0.731 5.051 4.320 0.001 0.000 0.323 164 A C -0.102 177.650 177.584 0.280 0.000 1.119 164 A CA -0.345 51.818 52.037 0.210 0.000 0.790 164 A CB 1.254 20.360 19.000 0.177 0.000 1.273 164 A HN 0.765 nan 8.150 nan 0.000 0.452 165 E N -0.354 119.975 120.200 0.215 0.000 2.376 165 E HA 0.430 4.781 4.350 0.001 0.000 0.266 165 E C 1.275 177.965 176.600 0.150 0.000 1.009 165 E CA 0.381 56.899 56.400 0.195 0.000 0.902 165 E CB -0.111 29.604 29.700 0.024 0.000 0.972 165 E HN 2.594 nan 8.360 nan 0.000 0.439 166 G N 1.330 110.216 108.800 0.142 0.000 2.241 166 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 166 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 166 G C 1.087 176.019 174.900 0.053 0.000 0.998 166 G CA 1.158 46.302 45.100 0.074 0.000 0.621 166 G HN 1.878 nan 8.290 nan 0.000 0.519 167 T N -2.551 112.051 114.554 0.081 0.000 3.231 167 T HA 0.698 5.048 4.350 0.001 0.000 0.292 167 T C 2.001 176.735 174.700 0.056 0.000 1.001 167 T CA 1.272 63.410 62.100 0.064 0.000 0.920 167 T CB 0.713 69.630 68.868 0.082 0.000 1.140 167 T HN 1.350 nan 8.240 nan 0.000 0.525 168 A N 2.411 125.257 122.820 0.043 0.000 1.883 168 A HA 0.027 4.347 4.320 0.001 0.000 0.217 168 A C 2.147 179.719 177.584 -0.020 0.000 1.186 168 A CA 1.363 53.392 52.037 -0.012 0.000 0.624 168 A CB -0.617 18.306 19.000 -0.129 0.000 0.822 168 A HN 0.492 nan 8.150 nan 0.000 0.444 169 I N -0.267 120.283 120.570 -0.032 0.000 2.286 169 I HA -0.157 4.013 4.170 0.001 0.000 0.245 169 I C 2.352 178.476 176.117 0.012 0.000 1.104 169 I CA 1.621 62.903 61.300 -0.031 0.000 1.397 169 I CB -1.235 36.728 38.000 -0.062 0.000 1.072 169 I HN 0.423 nan 8.210 nan 0.000 0.417 170 K N 1.010 121.423 120.400 0.022 0.000 2.032 170 K HA -0.234 4.087 4.320 0.001 0.000 0.209 170 K C 1.623 178.268 176.600 0.077 0.000 1.048 170 K CA 1.899 58.215 56.287 0.049 0.000 0.927 170 K CB -0.022 32.505 32.500 0.044 0.000 0.712 170 K HN 0.230 nan 8.250 nan 0.000 0.441 171 D N 0.712 121.157 120.400 0.076 0.000 2.178 171 D HA -0.146 4.494 4.640 0.001 0.000 0.201 171 D C 1.983 178.363 176.300 0.134 0.000 0.980 171 D CA 0.940 54.998 54.000 0.097 0.000 0.842 171 D CB -0.019 40.840 40.800 0.099 0.000 0.948 171 D HN 0.261 nan 8.370 nan 0.000 0.472 172 L N 0.245 121.549 121.223 0.136 0.000 2.127 172 L HA -0.039 4.302 4.340 0.001 0.000 0.203 172 L C 2.349 179.445 176.870 0.376 0.000 1.080 172 L CA 0.836 55.812 54.840 0.226 0.000 0.768 172 L CB -0.027 42.111 42.059 0.133 0.000 0.924 172 L HN -0.122 nan 8.230 nan 0.000 0.444 173 K N -0.278 120.268 120.400 0.244 0.000 2.103 173 K HA -0.091 4.229 4.320 0.001 0.000 0.204 173 K C 0.537 177.355 176.600 0.363 0.000 1.052 173 K CA 0.857 57.319 56.287 0.293 0.000 0.945 173 K CB 0.025 32.599 32.500 0.123 0.000 0.722 173 K HN 0.060 nan 8.250 nan 0.000 0.443 174 N N 0.671 119.504 118.700 0.222 0.000 2.765 174 N HA 0.136 4.876 4.740 0.001 0.000 0.277 174 N C -2.892 172.679 175.510 0.101 0.000 1.750 174 N CA -1.964 51.175 53.050 0.149 0.000 0.827 174 N CB 0.816 39.366 38.487 0.106 0.000 1.200 174 N HN -0.122 nan 8.380 nan 0.000 0.494 175 P HA 0.254 nan 4.420 nan 0.000 0.278 175 P C -0.028 177.261 177.300 -0.019 0.000 1.238 175 P CA -0.116 63.011 63.100 0.043 0.000 0.794 175 P CB 1.494 33.217 31.700 0.039 0.000 0.955 176 D N 1.004 121.374 120.400 -0.050 0.000 2.117 176 D HA -0.100 4.540 4.640 0.001 0.000 0.197 176 D C 1.041 177.264 176.300 -0.130 0.000 0.987 176 D CA 1.744 55.689 54.000 -0.091 0.000 0.829 176 D CB 0.145 40.871 40.800 -0.124 0.000 0.961 176 D HN 0.464 nan 8.370 nan 0.000 0.460 177 R N -0.874 119.525 120.500 -0.169 0.000 2.690 177 R HA 0.433 4.774 4.340 0.001 0.000 0.269 177 R C -1.851 174.351 176.300 -0.163 0.000 1.037 177 R CA -0.746 55.248 56.100 -0.177 0.000 0.877 177 R CB 0.619 30.795 30.300 -0.207 0.000 1.255 177 R HN -0.169 nan 8.270 nan 0.000 0.467 178 V N 2.130 121.932 119.914 -0.186 0.000 2.459 178 V HA 0.511 4.631 4.120 0.001 0.000 0.295 178 V C -0.657 175.339 176.094 -0.164 0.000 1.029 178 V CA -0.924 61.231 62.300 -0.241 0.000 0.874 178 V CB 1.473 32.974 31.823 -0.535 0.000 0.985 178 V HN 0.638 nan 8.190 nan 0.000 0.438 179 L N 6.971 128.161 121.223 -0.056 0.000 2.349 179 L HA 0.707 5.047 4.340 0.001 0.000 0.278 179 L C -0.837 176.030 176.870 -0.004 0.000 0.996 179 L CA 0.063 54.912 54.840 0.015 0.000 0.825 179 L CB 1.252 43.420 42.059 0.182 0.000 1.243 179 L HN 0.567 nan 8.230 nan 0.000 0.412 180 I N 4.783 125.347 120.570 -0.010 0.000 2.468 180 I HA 0.551 4.721 4.170 0.001 0.000 0.285 180 I C 0.202 176.328 176.117 0.013 0.000 1.039 180 I CA -0.558 60.750 61.300 0.013 0.000 1.074 180 I CB 2.058 40.073 38.000 0.024 0.000 1.228 180 I HN 0.755 nan 8.210 nan 0.000 0.436 181 G N 3.604 112.409 108.800 0.009 0.000 2.379 181 G HA2 0.777 4.737 3.960 0.001 0.000 0.327 181 G HA3 0.777 4.737 3.960 0.001 0.000 0.327 181 G C -0.527 174.353 174.900 -0.034 0.000 1.145 181 G CA -0.617 44.476 45.100 -0.012 0.000 0.905 181 G HN 0.805 nan 8.290 nan 0.000 0.466 182 G N 0.771 109.547 108.800 -0.040 0.000 2.684 182 G HA2 0.511 4.471 3.960 0.001 0.000 0.290 182 G HA3 0.511 4.471 3.960 0.001 0.000 0.290 182 G C -1.310 173.553 174.900 -0.061 0.000 1.425 182 G CA -0.795 44.270 45.100 -0.057 0.000 0.822 182 G HN 0.468 nan 8.290 nan 0.000 0.482 183 D N 0.238 120.595 120.400 -0.073 0.000 2.400 183 D HA 0.417 5.057 4.640 0.001 0.000 0.238 183 D C 0.994 177.295 176.300 0.001 0.000 1.157 183 D CA 0.685 54.656 54.000 -0.049 0.000 0.889 183 D CB 0.830 41.603 40.800 -0.044 0.000 1.199 183 D HN 0.684 nan 8.370 nan 0.000 0.436 184 E N 0.366 120.584 120.200 0.031 0.000 2.232 184 E HA 0.377 4.727 4.350 0.001 0.000 0.296 184 E C 0.269 176.890 176.600 0.034 0.000 1.372 184 E CA -0.687 55.737 56.400 0.040 0.000 1.527 184 E CB -0.582 29.154 29.700 0.060 0.000 1.424 184 E HN 0.428 nan 8.360 nan 0.000 0.485 185 T N -3.445 111.123 114.554 0.024 0.000 2.901 185 T HA 0.593 4.943 4.350 0.001 0.000 0.293 185 T C -2.133 172.578 174.700 0.019 0.000 1.084 185 T CA -1.773 60.340 62.100 0.022 0.000 1.008 185 T CB 2.021 70.901 68.868 0.020 0.000 1.170 185 T HN -0.075 nan 8.240 nan 0.000 0.509 186 P HA -0.086 nan 4.420 nan 0.000 0.215 186 P C 1.567 178.877 177.300 0.017 0.000 1.153 186 P CA 0.974 64.083 63.100 0.014 0.000 0.853 186 P CB 0.141 31.847 31.700 0.009 0.000 0.788 187 E N -0.597 119.614 120.200 0.019 0.000 2.051 187 E HA -0.120 4.231 4.350 0.001 0.000 0.192 187 E C 2.294 178.916 176.600 0.036 0.000 0.991 187 E CA 1.707 58.126 56.400 0.031 0.000 0.799 187 E CB -1.153 28.568 29.700 0.035 0.000 0.748 187 E HN 0.244 nan 8.360 nan 0.000 0.449 188 G N 1.213 110.025 108.800 0.021 0.000 2.418 188 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 188 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 188 G C 1.532 176.445 174.900 0.022 0.000 1.158 188 G CA 0.476 45.583 45.100 0.011 0.000 0.771 188 G HN 0.156 nan 8.290 nan 0.000 0.545 189 Q N 0.053 119.868 119.800 0.025 0.000 2.167 189 Q HA 0.056 4.396 4.340 0.001 0.000 0.202 189 Q C 2.630 178.656 176.000 0.043 0.000 0.970 189 Q CA 0.601 56.422 55.803 0.030 0.000 0.855 189 Q CB -0.310 28.443 28.738 0.025 0.000 0.911 189 Q HN 0.456 nan 8.270 nan 0.000 0.438 190 R N 0.117 120.644 120.500 0.046 0.000 2.081 190 R HA -0.070 4.270 4.340 0.001 0.000 0.235 190 R C 2.182 178.544 176.300 0.103 0.000 1.131 190 R CA 1.195 57.333 56.100 0.063 0.000 0.960 190 R CB -0.222 30.099 30.300 0.035 0.000 0.856 190 R HN 0.225 nan 8.270 nan 0.000 0.436 191 A N 0.398 123.277 122.820 0.098 0.000 1.877 191 A HA -0.130 4.190 4.320 0.001 0.000 0.216 191 A C 2.310 179.949 177.584 0.091 0.000 1.186 191 A CA 1.501 53.599 52.037 0.103 0.000 0.620 191 A CB -0.653 18.372 19.000 0.042 0.000 0.822 191 A HN 0.151 nan 8.150 nan 0.000 0.443 192 V N 0.170 120.124 119.914 0.065 0.000 2.287 192 V HA -0.293 3.827 4.120 0.001 0.000 0.248 192 V C 2.771 178.915 176.094 0.083 0.000 1.053 192 V CA 2.162 64.500 62.300 0.063 0.000 1.027 192 V CB -0.763 31.085 31.823 0.041 0.000 0.646 192 V HN 0.557 nan 8.190 nan 0.000 0.447 193 Q N -0.303 119.546 119.800 0.081 0.000 2.124 193 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 193 Q C 2.438 178.504 176.000 0.111 0.000 0.977 193 Q CA 1.857 57.710 55.803 0.083 0.000 0.850 193 Q CB -0.744 28.035 28.738 0.068 0.000 0.901 193 Q HN 0.663 nan 8.270 nan 0.000 0.429 194 A N 0.793 123.704 122.820 0.152 0.000 1.902 194 A HA -0.165 4.155 4.320 0.001 0.000 0.217 194 A C 2.114 179.792 177.584 0.156 0.000 1.181 194 A CA 1.403 53.554 52.037 0.191 0.000 0.623 194 A CB -0.598 18.617 19.000 0.357 0.000 0.818 194 A HN 0.331 nan 8.150 nan 0.000 0.443 195 L N -0.518 120.797 121.223 0.153 0.000 2.109 195 L HA -0.086 4.254 4.340 0.001 0.000 0.207 195 L C 2.418 179.435 176.870 0.244 0.000 1.086 195 L CA 1.724 56.668 54.840 0.174 0.000 0.760 195 L CB -0.837 41.332 42.059 0.183 0.000 0.910 195 L HN 0.457 nan 8.230 nan 0.000 0.437 196 C N -0.271 119.144 119.300 0.192 0.000 2.398 196 C HA -0.208 4.252 4.460 0.001 0.000 0.276 196 C C 2.998 178.082 174.990 0.156 0.000 1.222 196 C CA 0.892 60.011 59.018 0.168 0.000 1.746 196 C CB -1.599 26.192 27.740 0.084 0.000 2.039 196 C HN 0.714 nan 8.230 nan 0.000 0.470 197 A N -0.091 122.804 122.820 0.126 0.000 1.972 197 A HA -0.077 4.244 4.320 0.001 0.000 0.219 197 A C 2.238 179.956 177.584 0.222 0.000 1.169 197 A CA 2.026 54.128 52.037 0.109 0.000 0.635 197 A CB -0.590 18.458 19.000 0.080 0.000 0.810 197 A HN 0.400 nan 8.150 nan 0.000 0.446 198 V N -1.496 118.539 119.914 0.202 0.000 2.237 198 V HA -0.302 3.819 4.120 0.001 0.000 0.245 198 V C 2.318 178.526 176.094 0.191 0.000 1.046 198 V CA 2.100 64.504 62.300 0.173 0.000 1.007 198 V CB -1.145 30.652 31.823 -0.044 0.000 0.638 198 V HN 0.683 nan 8.190 nan 0.000 0.445 199 Y N 0.487 120.819 120.300 0.054 0.000 2.333 199 Y HA -0.178 4.372 4.550 0.001 0.000 0.290 199 Y C 2.535 178.212 175.900 -0.371 0.000 1.144 199 Y CA 1.450 59.325 58.100 -0.375 0.000 1.228 199 Y CB -0.269 37.980 38.460 -0.352 0.000 0.985 199 Y HN 0.344 nan 8.280 nan 0.000 0.542 200 E N -0.891 119.331 120.200 0.037 0.000 2.409 200 E HA -0.200 4.151 4.350 0.001 0.000 0.198 200 E C 1.329 177.938 176.600 0.016 0.000 1.024 200 E CA 0.735 57.122 56.400 -0.021 0.000 0.861 200 E CB -0.179 29.502 29.700 -0.031 0.000 0.788 200 E HN 0.671 nan 8.360 nan 0.000 0.521 201 H N -1.129 118.003 119.070 0.104 0.000 2.457 201 H HA -0.162 4.394 4.556 0.000 0.000 0.297 201 H C 1.361 176.892 175.328 0.338 0.000 1.092 201 H CA 1.851 58.032 56.048 0.221 0.000 1.309 201 H CB -0.087 29.853 29.762 0.297 0.000 1.382 201 H HN 0.517 nan 8.280 nan 0.000 0.535 202 W N -2.236 119.158 121.300 0.157 0.000 1.857 202 W HA 0.429 5.090 4.660 0.000 0.000 0.244 202 W C -1.401 175.179 176.519 0.101 0.000 0.859 202 W CA -0.153 57.256 57.345 0.108 0.000 1.112 202 W CB 0.437 29.959 29.460 0.102 0.000 0.967 202 W HN -0.298 nan 8.180 nan 0.000 0.524 203 V N 3.813 123.451 119.914 -0.459 0.000 2.398 203 V HA 0.455 4.575 4.120 0.001 0.000 0.286 203 V C -2.005 173.985 176.094 -0.174 0.000 1.026 203 V CA -2.060 60.010 62.300 -0.382 0.000 0.868 203 V CB 1.302 32.791 31.823 -0.556 0.000 0.982 203 V HN -0.258 nan 8.190 nan 0.000 0.443 204 P HA 0.214 nan 4.420 nan 0.000 0.271 204 P C 0.544 177.799 177.300 -0.075 0.000 1.216 204 P CA -0.410 62.652 63.100 -0.064 0.000 0.776 204 P CB 0.702 32.378 31.700 -0.041 0.000 0.881 205 R N 3.714 124.180 120.500 -0.057 0.000 2.139 205 R HA -0.200 4.141 4.340 0.001 0.000 0.243 205 R C 1.760 178.027 176.300 -0.055 0.000 1.145 205 R CA 1.836 57.904 56.100 -0.054 0.000 0.976 205 R CB -0.746 29.531 30.300 -0.037 0.000 0.866 205 R HN 0.551 nan 8.270 nan 0.000 0.449 206 E N 0.130 120.299 120.200 -0.050 0.000 2.347 206 E HA -0.164 4.187 4.350 0.001 0.000 0.196 206 E C 0.743 177.305 176.600 -0.063 0.000 1.008 206 E CA 1.047 57.418 56.400 -0.049 0.000 0.852 206 E CB -0.083 29.594 29.700 -0.038 0.000 0.783 206 E HN 0.339 nan 8.360 nan 0.000 0.505 207 K N 0.574 120.927 120.400 -0.078 0.000 2.404 207 K HA 0.291 4.611 4.320 0.001 0.000 0.194 207 K C 0.329 176.853 176.600 -0.125 0.000 1.023 207 K CA -0.032 56.196 56.287 -0.099 0.000 1.094 207 K CB 0.462 32.902 32.500 -0.100 0.000 0.841 207 K HN 0.124 nan 8.250 nan 0.000 0.523 208 I N 2.314 122.814 120.570 -0.116 0.000 2.307 208 I HA 0.147 4.317 4.170 0.001 0.000 0.289 208 I C -0.868 175.195 176.117 -0.089 0.000 1.021 208 I CA -0.967 60.257 61.300 -0.128 0.000 1.224 208 I CB 0.987 38.917 38.000 -0.115 0.000 1.376 208 I HN -0.095 nan 8.210 nan 0.000 0.470 209 L N 7.789 128.958 121.223 -0.090 0.000 2.287 209 L HA 0.491 4.831 4.340 0.001 0.000 0.287 209 L C 0.311 177.158 176.870 -0.039 0.000 1.022 209 L CA 0.127 54.931 54.840 -0.060 0.000 0.814 209 L CB 1.526 43.546 42.059 -0.066 0.000 1.217 209 L HN 0.655 nan 8.230 nan 0.000 0.420 210 T N 1.054 115.594 114.554 -0.022 0.000 2.824 210 T HA 0.861 5.211 4.350 0.001 0.000 0.280 210 T C 0.029 174.731 174.700 0.003 0.000 0.995 210 T CA -0.027 62.069 62.100 -0.006 0.000 1.009 210 T CB 1.482 70.351 68.868 0.002 0.000 0.955 210 T HN 0.798 nan 8.240 nan 0.000 0.452 211 T N -0.207 114.354 114.554 0.012 0.000 2.696 211 T HA 0.577 4.928 4.350 0.001 0.000 0.291 211 T C -0.329 174.390 174.700 0.031 0.000 1.095 211 T CA -1.035 61.081 62.100 0.026 0.000 1.026 211 T CB 0.843 69.730 68.868 0.032 0.000 1.390 211 T HN 0.853 nan 8.240 nan 0.000 0.513 212 N N -0.278 118.458 118.700 0.061 0.000 2.381 212 N HA 0.253 4.993 4.740 0.001 0.000 0.254 212 N C 1.049 176.570 175.510 0.019 0.000 1.264 212 N CA 0.127 53.215 53.050 0.064 0.000 0.942 212 N CB -0.196 38.397 38.487 0.177 0.000 1.190 212 N HN 0.609 nan 8.380 nan 0.000 0.495 213 T N -1.032 113.449 114.554 -0.121 0.000 2.777 213 T HA -0.087 4.263 4.350 0.001 0.000 0.266 213 T C 1.124 175.733 174.700 -0.151 0.000 1.040 213 T CA 0.981 62.945 62.100 -0.226 0.000 1.141 213 T CB -0.324 68.265 68.868 -0.465 0.000 0.868 213 T HN 0.491 nan 8.240 nan 0.000 0.444 214 W N 1.636 122.936 121.300 0.001 0.000 2.388 214 W HA -0.017 4.644 4.660 0.000 0.000 0.294 214 W C 2.750 179.269 176.519 -0.000 0.000 1.212 214 W CA 0.440 57.784 57.345 -0.001 0.000 1.271 214 W CB -1.111 28.348 29.460 -0.002 0.000 1.126 214 W HN 0.272 nan 8.180 nan 0.000 0.535 215 S N 0.319 116.170 115.700 0.252 0.000 2.368 215 S HA -0.205 4.266 4.470 0.001 0.000 0.225 215 S C 2.034 176.688 174.600 0.091 0.000 1.030 215 S CA 1.750 60.035 58.200 0.140 0.000 0.999 215 S CB -0.615 62.650 63.200 0.108 0.000 0.844 215 S HN 0.234 nan 8.310 nan 0.000 0.459 216 S N 1.278 117.020 115.700 0.070 0.000 2.348 216 S HA -0.155 4.315 4.470 0.001 0.000 0.221 216 S C 1.826 176.450 174.600 0.040 0.000 1.033 216 S CA 1.326 59.555 58.200 0.048 0.000 1.010 216 S CB -0.361 62.850 63.200 0.019 0.000 0.891 216 S HN 0.563 nan 8.310 nan 0.000 0.442 217 E N 0.274 120.492 120.200 0.031 0.000 2.077 217 E HA -0.144 4.206 4.350 0.001 0.000 0.193 217 E C 2.077 178.698 176.600 0.036 0.000 0.989 217 E CA 1.292 57.704 56.400 0.020 0.000 0.800 217 E CB -0.298 29.416 29.700 0.024 0.000 0.746 217 E HN 0.391 nan 8.360 nan 0.000 0.452 218 L N 0.957 122.220 121.223 0.067 0.000 2.141 218 L HA -0.103 4.237 4.340 0.001 0.000 0.209 218 L C 2.087 178.975 176.870 0.031 0.000 1.094 218 L CA 1.566 56.437 54.840 0.051 0.000 0.763 218 L CB -0.306 41.796 42.059 0.070 0.000 0.908 218 L HN -0.085 nan 8.230 nan 0.000 0.437 219 S N -0.393 115.335 115.700 0.047 0.000 2.368 219 S HA -0.216 4.255 4.470 0.001 0.000 0.225 219 S C 1.917 176.579 174.600 0.103 0.000 1.030 219 S CA 1.483 59.715 58.200 0.054 0.000 0.999 219 S CB -0.282 62.967 63.200 0.083 0.000 0.844 219 S HN 0.395 nan 8.310 nan 0.000 0.459 220 K N 1.877 122.332 120.400 0.092 0.000 2.026 220 K HA 0.042 4.362 4.320 0.001 0.000 0.208 220 K C 1.850 178.465 176.600 0.026 0.000 1.048 220 K CA 1.321 57.634 56.287 0.044 0.000 0.929 220 K CB -0.713 31.705 32.500 -0.137 0.000 0.713 220 K HN 0.304 nan 8.250 nan 0.000 0.439 221 L N 0.021 121.239 121.223 -0.008 0.000 2.017 221 L HA -0.136 4.204 4.340 0.001 0.000 0.208 221 L C 2.519 179.360 176.870 -0.049 0.000 1.073 221 L CA 1.412 56.233 54.840 -0.032 0.000 0.745 221 L CB -0.734 41.297 42.059 -0.047 0.000 0.894 221 L HN 0.323 nan 8.230 nan 0.000 0.432 222 A N -0.061 122.732 122.820 -0.045 0.000 1.933 222 A HA -0.158 4.162 4.320 0.001 0.000 0.218 222 A C 2.521 180.133 177.584 0.047 0.000 1.175 222 A CA 1.674 53.690 52.037 -0.036 0.000 0.628 222 A CB -0.628 18.362 19.000 -0.016 0.000 0.814 222 A HN 0.423 nan 8.150 nan 0.000 0.444 223 A N 0.300 123.129 122.820 0.014 0.000 1.877 223 A HA -0.203 4.118 4.320 0.001 0.000 0.216 223 A C 1.946 179.592 177.584 0.104 0.000 1.186 223 A CA 1.832 53.880 52.037 0.019 0.000 0.620 223 A CB -0.599 18.451 19.000 0.085 0.000 0.822 223 A HN 0.523 nan 8.150 nan 0.000 0.443 224 N N 0.243 119.017 118.700 0.124 0.000 2.244 224 N HA -0.049 4.691 4.740 0.001 0.000 0.183 224 N C 1.842 177.449 175.510 0.162 0.000 1.016 224 N CA 1.367 54.535 53.050 0.198 0.000 0.866 224 N CB -0.520 38.067 38.487 0.166 0.000 0.980 224 N HN 0.467 nan 8.380 nan 0.000 0.430 225 A N 0.316 123.173 122.820 0.062 0.000 1.902 225 A HA -0.092 4.229 4.320 0.001 0.000 0.217 225 A C 1.972 179.657 177.584 0.168 0.000 1.181 225 A CA 0.970 52.987 52.037 -0.032 0.000 0.623 225 A CB -0.854 17.825 19.000 -0.535 0.000 0.818 225 A HN 0.157 nan 8.150 nan 0.000 0.443 226 F N 0.022 120.001 119.950 0.047 0.000 2.134 226 F HA -0.111 4.416 4.527 0.001 0.000 0.299 226 F C 2.147 177.947 175.800 -0.001 0.000 1.097 226 F CA 1.316 59.398 58.000 0.136 0.000 1.264 226 F CB -0.510 38.545 39.000 0.092 0.000 1.001 226 F HN 0.097 nan 8.300 nan 0.000 0.479 227 L N -0.748 120.514 121.223 0.066 0.000 1.994 227 L HA -0.216 4.124 4.340 0.001 0.000 0.208 227 L C 2.726 179.447 176.870 -0.248 0.000 1.071 227 L CA 1.272 55.983 54.840 -0.214 0.000 0.745 227 L CB -1.119 40.695 42.059 -0.408 0.000 0.892 227 L HN 0.115 nan 8.230 nan 0.000 0.431 228 A N -0.608 121.950 122.820 -0.437 0.000 1.940 228 A HA -0.305 4.015 4.320 0.001 0.000 0.219 228 A C 2.259 179.703 177.584 -0.232 0.000 1.176 228 A CA 1.988 53.620 52.037 -0.675 0.000 0.631 228 A CB -0.622 17.911 19.000 -0.779 0.000 0.814 228 A HN 0.530 nan 8.150 nan 0.000 0.446 229 Q N -0.535 119.236 119.800 -0.048 0.000 2.124 229 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 229 Q C 2.226 178.223 176.000 -0.005 0.000 0.977 229 Q CA 1.454 57.256 55.803 -0.001 0.000 0.850 229 Q CB -0.084 28.647 28.738 -0.011 0.000 0.901 229 Q HN 0.698 nan 8.270 nan 0.000 0.429 230 R N -0.168 120.343 120.500 0.018 0.000 2.096 230 R HA -0.114 4.227 4.340 0.001 0.000 0.235 230 R C 2.227 178.563 176.300 0.060 0.000 1.127 230 R CA 1.535 57.668 56.100 0.056 0.000 0.968 230 R CB -0.227 30.142 30.300 0.116 0.000 0.861 230 R HN 0.341 nan 8.270 nan 0.000 0.440 231 I N -0.067 120.538 120.570 0.058 0.000 2.286 231 I HA -0.209 3.962 4.170 0.001 0.000 0.245 231 I C 2.079 178.255 176.117 0.099 0.000 1.104 231 I CA 1.123 62.464 61.300 0.068 0.000 1.397 231 I CB -0.110 37.930 38.000 0.067 0.000 1.072 231 I HN 0.041 nan 8.210 nan 0.000 0.417 232 S N 0.038 115.816 115.700 0.130 0.000 2.402 232 S HA -0.123 4.348 4.470 0.001 0.000 0.229 232 S C 2.208 176.837 174.600 0.048 0.000 1.021 232 S CA 1.294 59.564 58.200 0.117 0.000 0.974 232 S CB -0.097 63.190 63.200 0.145 0.000 0.800 232 S HN 0.351 nan 8.310 nan 0.000 0.484 233 S N 1.368 117.081 115.700 0.021 0.000 2.355 233 S HA 0.015 4.485 4.470 0.001 0.000 0.222 233 S C 1.802 176.410 174.600 0.014 0.000 1.031 233 S CA 0.777 58.977 58.200 -0.000 0.000 0.993 233 S CB -0.283 62.907 63.200 -0.017 0.000 0.859 233 S HN 0.372 nan 8.310 nan 0.000 0.453 234 I N 2.718 123.302 120.570 0.023 0.000 2.394 234 I HA -0.093 4.078 4.170 0.001 0.000 0.251 234 I C 1.615 177.743 176.117 0.018 0.000 1.136 234 I CA 1.018 62.329 61.300 0.019 0.000 1.425 234 I CB -0.363 37.648 38.000 0.018 0.000 1.079 234 I HN 0.122 nan 8.210 nan 0.000 0.425 235 N N 0.095 118.808 118.700 0.023 0.000 2.223 235 N HA -0.162 4.578 4.740 0.001 0.000 0.185 235 N C 2.126 177.663 175.510 0.045 0.000 1.016 235 N CA 1.553 54.614 53.050 0.019 0.000 0.863 235 N CB -0.482 38.012 38.487 0.013 0.000 0.983 235 N HN 0.537 nan 8.380 nan 0.000 0.429 236 S N 0.667 116.400 115.700 0.056 0.000 2.383 236 S HA -0.042 4.429 4.470 0.001 0.000 0.227 236 S C 1.910 176.542 174.600 0.054 0.000 1.026 236 S CA 0.547 58.791 58.200 0.072 0.000 0.981 236 S CB -0.266 62.953 63.200 0.032 0.000 0.818 236 S HN 0.066 nan 8.310 nan 0.000 0.472 237 I N 3.424 124.013 120.570 0.031 0.000 2.315 237 I HA -0.103 4.068 4.170 0.001 0.000 0.248 237 I C 2.999 179.133 176.117 0.028 0.000 1.117 237 I CA 1.506 62.820 61.300 0.024 0.000 1.404 237 I CB -1.956 36.053 38.000 0.015 0.000 1.071 237 I HN 0.629 nan 8.210 nan 0.000 0.419 238 S N 1.655 117.370 115.700 0.026 0.000 2.383 238 S HA -0.162 4.308 4.470 0.001 0.000 0.229 238 S C 2.261 176.882 174.600 0.035 0.000 1.030 238 S CA 1.173 59.386 58.200 0.021 0.000 1.002 238 S CB -0.567 62.635 63.200 0.004 0.000 0.829 238 S HN 0.395 nan 8.310 nan 0.000 0.467 239 A N 1.541 124.396 122.820 0.058 0.000 1.902 239 A HA 0.105 4.425 4.320 0.001 0.000 0.217 239 A C 2.233 179.857 177.584 0.067 0.000 1.181 239 A CA 1.527 53.614 52.037 0.082 0.000 0.623 239 A CB -0.850 18.253 19.000 0.171 0.000 0.818 239 A HN 0.523 nan 8.150 nan 0.000 0.443 240 L N -0.437 120.818 121.223 0.054 0.000 2.141 240 L HA -0.101 4.240 4.340 0.001 0.000 0.209 240 L C 2.441 179.329 176.870 0.030 0.000 1.094 240 L CA 1.554 56.416 54.840 0.037 0.000 0.763 240 L CB -0.880 41.195 42.059 0.027 0.000 0.908 240 L HN 0.493 nan 8.230 nan 0.000 0.437 241 C N -0.416 118.901 119.300 0.029 0.000 2.429 241 C HA -0.137 4.323 4.460 0.001 0.000 0.277 241 C C 2.540 177.547 174.990 0.027 0.000 1.262 241 C CA 0.773 59.806 59.018 0.024 0.000 1.733 241 C CB -0.785 26.967 27.740 0.021 0.000 2.010 241 C HN 0.556 nan 8.230 nan 0.000 0.483 242 E N 0.883 121.104 120.200 0.034 0.000 2.153 242 E HA -0.154 4.196 4.350 0.001 0.000 0.194 242 E C 2.159 178.781 176.600 0.036 0.000 0.988 242 E CA 1.388 57.811 56.400 0.038 0.000 0.811 242 E CB -0.184 29.545 29.700 0.048 0.000 0.746 242 E HN 0.696 nan 8.360 nan 0.000 0.466 243 A N 0.518 123.359 122.820 0.036 0.000 2.123 243 A HA -0.039 4.281 4.320 0.001 0.000 0.214 243 A C 2.103 179.703 177.584 0.025 0.000 1.152 243 A CA 1.358 53.415 52.037 0.032 0.000 0.728 243 A CB -0.110 18.911 19.000 0.034 0.000 0.814 243 A HN 0.332 nan 8.150 nan 0.000 0.464 244 T N -6.660 107.907 114.554 0.023 0.000 2.954 244 T HA 0.443 4.794 4.350 0.001 0.000 0.252 244 T C 1.368 176.078 174.700 0.016 0.000 0.983 244 T CA 1.087 63.197 62.100 0.018 0.000 0.941 244 T CB 0.520 69.397 68.868 0.016 0.000 1.141 244 T HN 1.539 nan 8.240 nan 0.000 0.500 245 G N 1.554 110.365 108.800 0.017 0.000 2.179 245 G HA2 0.036 3.997 3.960 0.001 0.000 0.220 245 G HA3 0.036 3.997 3.960 0.001 0.000 0.220 245 G C 0.406 175.314 174.900 0.013 0.000 0.990 245 G CA -0.080 45.029 45.100 0.015 0.000 0.646 245 G HN 1.126 nan 8.290 nan 0.000 0.517 246 A N -0.140 122.688 122.820 0.013 0.000 2.366 246 A HA 0.527 4.847 4.320 0.001 0.000 0.250 246 A C 0.190 177.782 177.584 0.012 0.000 1.099 246 A CA 0.702 52.746 52.037 0.012 0.000 0.794 246 A CB 0.415 19.422 19.000 0.012 0.000 1.056 246 A HN 0.434 nan 8.150 nan 0.000 0.499 247 D N 0.745 121.151 120.400 0.010 0.000 2.492 247 D HA 0.234 4.874 4.640 0.001 0.000 0.248 247 D C 0.703 177.008 176.300 0.008 0.000 1.101 247 D CA -0.446 53.559 54.000 0.009 0.000 0.840 247 D CB 1.938 42.742 40.800 0.007 0.000 1.209 247 D HN 0.168 nan 8.370 nan 0.000 0.524 248 V N 4.557 124.476 119.914 0.008 0.000 2.490 248 V HA -0.158 3.963 4.120 0.001 0.000 0.250 248 V C 1.920 178.017 176.094 0.004 0.000 1.061 248 V CA 1.670 63.974 62.300 0.007 0.000 1.064 248 V CB -0.141 31.684 31.823 0.004 0.000 0.670 248 V HN 0.529 nan 8.190 nan 0.000 0.461 249 E N -0.129 120.072 120.200 0.002 0.000 2.106 249 E HA -0.211 4.140 4.350 0.001 0.000 0.192 249 E C 2.136 178.739 176.600 0.004 0.000 0.984 249 E CA 1.437 57.838 56.400 0.001 0.000 0.806 249 E CB -0.124 29.575 29.700 -0.001 0.000 0.750 249 E HN 0.750 nan 8.360 nan 0.000 0.458 250 E N 0.362 120.565 120.200 0.005 0.000 2.077 250 E HA -0.122 4.228 4.350 0.001 0.000 0.193 250 E C 2.245 178.850 176.600 0.008 0.000 0.989 250 E CA 1.049 57.453 56.400 0.006 0.000 0.800 250 E CB 0.050 29.754 29.700 0.006 0.000 0.746 250 E HN 0.018 nan 8.360 nan 0.000 0.452 251 V N 1.390 121.309 119.914 0.008 0.000 2.358 251 V HA -0.259 3.861 4.120 0.001 0.000 0.246 251 V C 2.333 178.434 176.094 0.011 0.000 1.047 251 V CA 1.792 64.097 62.300 0.010 0.000 1.035 251 V CB -0.710 31.119 31.823 0.010 0.000 0.658 251 V HN 0.317 nan 8.190 nan 0.000 0.452 252 A N -0.107 122.719 122.820 0.011 0.000 1.908 252 A HA -0.243 4.077 4.320 0.001 0.000 0.218 252 A C 2.401 179.994 177.584 0.015 0.000 1.181 252 A CA 2.607 54.652 52.037 0.013 0.000 0.627 252 A CB -1.005 18.001 19.000 0.010 0.000 0.818 252 A HN 0.513 nan 8.150 nan 0.000 0.445 253 T N 0.275 114.837 114.554 0.012 0.000 2.746 253 T HA -0.006 4.344 4.350 0.001 0.000 0.267 253 T C 2.233 176.942 174.700 0.014 0.000 1.039 253 T CA 1.586 63.694 62.100 0.013 0.000 1.142 253 T CB -0.469 68.405 68.868 0.010 0.000 0.866 253 T HN 0.606 nan 8.240 nan 0.000 0.444 254 A N 1.108 123.935 122.820 0.012 0.000 1.902 254 A HA -0.014 4.306 4.320 0.001 0.000 0.217 254 A C 2.307 179.899 177.584 0.014 0.000 1.181 254 A CA 1.203 53.247 52.037 0.012 0.000 0.623 254 A CB -0.783 18.223 19.000 0.010 0.000 0.818 254 A HN 0.508 nan 8.150 nan 0.000 0.443 255 I N -0.422 120.157 120.570 0.016 0.000 2.179 255 I HA -0.194 3.976 4.170 0.001 0.000 0.242 255 I C 2.629 178.760 176.117 0.023 0.000 1.088 255 I CA 1.256 62.567 61.300 0.019 0.000 1.357 255 I CB -0.572 37.440 38.000 0.020 0.000 1.051 255 I HN 0.406 nan 8.210 nan 0.000 0.409 256 G N 0.150 108.965 108.800 0.025 0.000 2.509 256 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 256 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 256 G C 1.650 176.566 174.900 0.026 0.000 1.124 256 G CA 0.173 45.291 45.100 0.030 0.000 0.776 256 G HN 0.263 nan 8.290 nan 0.000 0.547 257 M N 0.428 120.040 119.600 0.021 0.000 2.492 257 M HA 0.060 4.541 4.480 0.001 0.000 0.262 257 M C 0.620 176.930 176.300 0.017 0.000 1.090 257 M CA 0.238 55.548 55.300 0.018 0.000 1.110 257 M CB 0.159 32.768 32.600 0.015 0.000 1.407 257 M HN 0.001 nan 8.290 nan 0.000 0.470 258 D N 1.395 121.805 120.400 0.018 0.000 2.346 258 D HA -0.019 4.621 4.640 0.001 0.000 0.260 258 D C 0.627 176.938 176.300 0.019 0.000 1.252 258 D CA 0.457 54.467 54.000 0.017 0.000 0.895 258 D CB 0.873 41.684 40.800 0.018 0.000 1.097 258 D HN 0.305 nan 8.370 nan 0.000 0.489 259 Q N 2.775 122.584 119.800 0.016 0.000 2.364 259 Q HA -0.113 4.227 4.340 0.001 0.000 0.209 259 Q C 1.542 177.552 176.000 0.017 0.000 0.977 259 Q CA 0.846 56.659 55.803 0.016 0.000 0.885 259 Q CB 0.311 29.055 28.738 0.012 0.000 0.941 259 Q HN 0.458 nan 8.270 nan 0.000 0.464 260 R N -0.390 120.121 120.500 0.018 0.000 2.193 260 R HA 0.021 4.361 4.340 0.001 0.000 0.213 260 R C 1.713 178.031 176.300 0.030 0.000 1.055 260 R CA 0.746 56.858 56.100 0.021 0.000 0.995 260 R CB 0.159 30.471 30.300 0.020 0.000 0.893 260 R HN 0.259 nan 8.270 nan 0.000 0.459 261 I N -0.572 120.017 120.570 0.032 0.000 2.810 261 I HA 0.156 4.326 4.170 0.001 0.000 0.262 261 I C 0.947 177.089 176.117 0.043 0.000 1.131 261 I CA 0.462 61.786 61.300 0.041 0.000 1.453 261 I CB -0.023 38.000 38.000 0.038 0.000 1.161 261 I HN 0.247 nan 8.210 nan 0.000 0.444 262 G N 2.403 111.225 108.800 0.037 0.000 2.758 262 G HA2 -0.248 3.712 3.960 0.001 0.000 0.686 262 G HA3 -0.248 3.712 3.960 0.001 0.000 0.686 262 G C -0.078 174.852 174.900 0.050 0.000 1.389 262 G CA 0.036 45.160 45.100 0.039 0.000 0.845 262 G HN 0.476 nan 8.290 nan 0.000 0.572 263 N N -0.749 117.982 118.700 0.052 0.000 2.230 263 N HA 0.138 4.878 4.740 0.001 0.000 0.202 263 N C 0.300 175.857 175.510 0.078 0.000 1.119 263 N CA 0.118 53.201 53.050 0.055 0.000 0.851 263 N CB 0.495 39.006 38.487 0.040 0.000 0.990 263 N HN 0.506 nan 8.380 nan 0.000 0.497 264 K N 0.359 120.827 120.400 0.112 0.000 2.118 264 K HA 0.252 4.572 4.320 0.001 0.000 0.267 264 K C -0.109 176.669 176.600 0.297 0.000 0.991 264 K CA -0.806 55.597 56.287 0.193 0.000 0.916 264 K CB 0.397 33.027 32.500 0.217 0.000 1.041 264 K HN 0.163 nan 8.250 nan 0.000 0.455 265 F N 0.507 120.465 119.950 0.013 0.000 3.080 265 F HA -0.249 4.279 4.527 0.001 0.000 0.292 265 F C 0.260 176.055 175.800 -0.008 0.000 0.891 265 F CA 0.143 58.141 58.000 -0.003 0.000 1.086 265 F CB -1.043 37.947 39.000 -0.017 0.000 1.095 265 F HN 0.406 nan 8.300 nan 0.000 0.633 266 L N -0.466 120.794 121.223 0.062 0.000 3.218 266 L HA 0.136 4.476 4.340 0.001 0.000 0.279 266 L C 0.458 177.325 176.870 -0.005 0.000 1.287 266 L CA -0.050 54.813 54.840 0.037 0.000 1.024 266 L CB 0.822 42.909 42.059 0.048 0.000 1.409 266 L HN -0.039 nan 8.230 nan 0.000 0.580 267 K N 1.298 121.669 120.400 -0.047 0.000 2.292 267 K HA 0.687 5.007 4.320 0.001 0.000 0.270 267 K C 0.284 176.851 176.600 -0.055 0.000 1.062 267 K CA -0.258 55.995 56.287 -0.056 0.000 0.916 267 K CB 0.986 33.435 32.500 -0.086 0.000 1.166 267 K HN 0.280 nan 8.250 nan 0.000 0.458 268 A N 3.188 125.986 122.820 -0.038 0.000 2.520 268 A HA 0.506 4.827 4.320 0.001 0.000 0.235 268 A C 0.382 177.927 177.584 -0.066 0.000 1.065 268 A CA 0.578 52.591 52.037 -0.041 0.000 0.764 268 A CB -0.064 18.917 19.000 -0.031 0.000 1.002 268 A HN 1.327 nan 8.150 nan 0.000 0.502 269 S N -0.050 115.598 115.700 -0.086 0.000 2.636 269 S HA 0.354 4.825 4.470 0.001 0.000 0.268 269 S C 0.402 174.883 174.600 -0.199 0.000 1.159 269 S CA 0.101 58.224 58.200 -0.129 0.000 0.815 269 S CB 0.813 63.958 63.200 -0.092 0.000 1.130 269 S HN 1.700 nan 8.310 nan 0.000 0.471 270 V N 0.504 120.237 119.914 -0.302 0.000 2.720 270 V HA 0.395 4.516 4.120 0.001 0.000 0.256 270 V C 0.907 176.855 176.094 -0.244 0.000 1.082 270 V CA 2.252 64.298 62.300 -0.423 0.000 1.101 270 V CB -0.346 31.113 31.823 -0.608 0.000 0.693 270 V HN 1.782 nan 8.190 nan 0.000 0.479 271 G N -0.688 108.012 108.800 -0.166 0.000 2.351 271 G HA2 0.281 4.241 3.960 0.001 0.000 0.296 271 G HA3 0.281 4.241 3.960 0.001 0.000 0.296 271 G C -0.786 174.058 174.900 -0.093 0.000 1.685 271 G CA -0.402 44.586 45.100 -0.187 0.000 0.936 271 G HN 0.648 nan 8.290 nan 0.000 0.714 272 F N 1.142 121.091 119.950 -0.002 0.000 2.496 272 F HA 0.789 5.316 4.527 0.001 0.000 0.344 272 F C 0.722 176.595 175.800 0.121 0.000 1.155 272 F CA -0.154 57.889 58.000 0.072 0.000 1.302 272 F CB 0.874 39.893 39.000 0.031 0.000 1.159 272 F HN 0.802 nan 8.300 nan 0.000 0.595 273 G N -0.561 108.532 108.800 0.488 0.000 3.058 273 G HA2 0.700 4.660 3.960 0.001 0.000 0.282 273 G HA3 0.700 4.660 3.960 0.001 0.000 0.282 273 G C -0.502 174.301 174.900 -0.161 0.000 1.248 273 G CA -0.536 44.704 45.100 0.232 0.000 0.822 273 G HN 1.776 nan 8.290 nan 0.000 0.579 274 G N -1.660 106.676 108.800 -0.773 0.000 2.663 274 G HA2 0.298 4.259 3.960 0.001 0.000 0.686 274 G HA3 0.298 4.259 3.960 0.001 0.000 0.686 274 G C 0.814 175.404 174.900 -0.515 0.000 1.288 274 G CA 0.595 44.932 45.100 -1.271 0.000 0.836 274 G HN 1.992 nan 8.290 nan 0.000 0.584 275 S N -1.793 113.636 115.700 -0.452 0.000 2.593 275 S HA 0.169 4.639 4.470 0.001 0.000 0.217 275 S C 1.752 176.221 174.600 -0.218 0.000 0.966 275 S CA 1.643 59.694 58.200 -0.248 0.000 0.914 275 S CB -0.132 62.953 63.200 -0.192 0.000 0.776 275 S HN 1.126 nan 8.310 nan 0.000 0.523 276 C N -0.159 118.945 119.300 -0.327 0.000 2.464 276 C HA 0.457 4.917 4.460 0.001 0.000 0.348 276 C C 1.981 176.847 174.990 -0.206 0.000 1.367 276 C CA -0.354 58.472 59.018 -0.320 0.000 2.012 276 C CB -1.287 26.162 27.740 -0.486 0.000 2.434 276 C HN 0.521 nan 8.230 nan 0.000 0.536 277 F N 1.794 121.714 119.950 -0.051 0.000 2.074 277 F HA -0.094 4.434 4.527 0.001 0.000 0.293 277 F C 2.719 178.532 175.800 0.023 0.000 1.116 277 F CA 1.709 59.649 58.000 -0.101 0.000 1.212 277 F CB -1.315 37.477 39.000 -0.347 0.000 0.998 277 F HN 0.227 nan 8.300 nan 0.000 0.471 278 Q N 0.676 120.695 119.800 0.365 0.000 2.061 278 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 278 Q C 2.363 178.449 176.000 0.144 0.000 0.984 278 Q CA 2.036 58.014 55.803 0.291 0.000 0.846 278 Q CB -0.167 28.701 28.738 0.218 0.000 0.902 278 Q HN 0.355 nan 8.270 nan 0.000 0.421 279 K N -0.133 120.314 120.400 0.079 0.000 2.009 279 K HA -0.207 4.113 4.320 0.001 0.000 0.210 279 K C 1.504 178.121 176.600 0.029 0.000 1.049 279 K CA 1.932 58.238 56.287 0.032 0.000 0.929 279 K CB -0.062 32.432 32.500 -0.010 0.000 0.714 279 K HN 0.240 nan 8.250 nan 0.000 0.440 280 D N 0.226 120.639 120.400 0.021 0.000 2.117 280 D HA -0.140 4.500 4.640 0.001 0.000 0.197 280 D C 1.930 178.236 176.300 0.011 0.000 0.987 280 D CA 0.998 55.002 54.000 0.008 0.000 0.829 280 D CB -0.190 40.611 40.800 0.001 0.000 0.961 280 D HN 0.042 nan 8.370 nan 0.000 0.460 281 V N 0.735 120.678 119.914 0.049 0.000 2.358 281 V HA -0.183 3.938 4.120 0.001 0.000 0.246 281 V C 2.534 178.675 176.094 0.078 0.000 1.047 281 V CA 1.067 63.398 62.300 0.051 0.000 1.035 281 V CB -0.388 31.517 31.823 0.138 0.000 0.658 281 V HN 0.226 nan 8.190 nan 0.000 0.452 282 L N 0.177 121.456 121.223 0.092 0.000 2.141 282 L HA -0.159 4.181 4.340 0.001 0.000 0.209 282 L C 2.447 179.379 176.870 0.104 0.000 1.094 282 L CA 1.555 56.455 54.840 0.099 0.000 0.763 282 L CB -0.648 41.458 42.059 0.078 0.000 0.908 282 L HN 0.491 nan 8.230 nan 0.000 0.437 283 N N 0.503 119.246 118.700 0.072 0.000 2.135 283 N HA -0.194 4.547 4.740 0.001 0.000 0.186 283 N C 2.016 177.592 175.510 0.110 0.000 1.027 283 N CA 0.911 54.014 53.050 0.089 0.000 0.849 283 N CB 0.113 38.625 38.487 0.041 0.000 1.002 283 N HN 0.132 nan 8.380 nan 0.000 0.425 284 L N 1.645 122.889 121.223 0.034 0.000 2.013 284 L HA -0.147 4.194 4.340 0.001 0.000 0.212 284 L C 2.311 179.213 176.870 0.054 0.000 1.073 284 L CA 1.365 56.195 54.840 -0.017 0.000 0.753 284 L CB -0.760 41.190 42.059 -0.182 0.000 0.890 284 L HN -0.005 nan 8.230 nan 0.000 0.432 285 V N -1.248 118.732 119.914 0.110 0.000 2.343 285 V HA -0.333 3.787 4.120 0.001 0.000 0.247 285 V C 2.254 178.429 176.094 0.135 0.000 1.051 285 V CA 2.047 64.439 62.300 0.152 0.000 1.036 285 V CB -0.946 30.979 31.823 0.170 0.000 0.654 285 V HN 0.633 nan 8.190 nan 0.000 0.451 286 Y N 0.545 120.872 120.300 0.046 0.000 2.200 286 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 286 Y C 2.207 178.126 175.900 0.033 0.000 1.137 286 Y CA 1.755 59.877 58.100 0.036 0.000 1.163 286 Y CB -0.287 38.188 38.460 0.024 0.000 0.988 286 Y HN 0.223 nan 8.280 nan 0.000 0.518 287 L N 0.028 121.243 121.223 -0.013 0.000 2.012 287 L HA -0.232 4.108 4.340 0.001 0.000 0.210 287 L C 2.335 179.129 176.870 -0.127 0.000 1.073 287 L CA 2.039 56.829 54.840 -0.082 0.000 0.748 287 L CB -1.410 40.666 42.059 0.027 0.000 0.891 287 L HN 0.431 nan 8.230 nan 0.000 0.431 288 C N -0.038 119.233 119.300 -0.049 0.000 2.413 288 C HA -0.165 4.295 4.460 0.001 0.000 0.276 288 C C 2.583 177.534 174.990 -0.066 0.000 1.236 288 C CA 1.178 60.185 59.018 -0.018 0.000 1.735 288 C CB -1.086 26.694 27.740 0.068 0.000 2.031 288 C HN 0.613 nan 8.230 nan 0.000 0.474 289 E N 0.794 120.928 120.200 -0.110 0.000 2.106 289 E HA -0.125 4.226 4.350 0.001 0.000 0.192 289 E C 2.321 178.814 176.600 -0.179 0.000 0.984 289 E CA 1.232 57.562 56.400 -0.117 0.000 0.806 289 E CB -0.248 29.393 29.700 -0.097 0.000 0.750 289 E HN 0.678 nan 8.360 nan 0.000 0.458 290 A N 0.833 123.455 122.820 -0.328 0.000 2.015 290 A HA -0.071 4.249 4.320 0.001 0.000 0.219 290 A C 1.901 179.396 177.584 -0.147 0.000 1.163 290 A CA 0.798 52.663 52.037 -0.286 0.000 0.646 290 A CB -0.201 18.540 19.000 -0.432 0.000 0.806 290 A HN 0.143 nan 8.150 nan 0.000 0.448 291 L N -0.386 120.765 121.223 -0.120 0.000 2.685 291 L HA 0.103 4.443 4.340 0.001 0.000 0.233 291 L C -0.142 176.696 176.870 -0.054 0.000 1.173 291 L CA -0.275 54.521 54.840 -0.073 0.000 0.961 291 L CB -0.333 41.689 42.059 -0.061 0.000 1.217 291 L HN 0.362 nan 8.230 nan 0.000 0.478 292 N N 1.030 119.698 118.700 -0.054 0.000 2.727 292 N HA -0.193 4.548 4.740 0.001 0.000 0.249 292 N C -0.295 175.202 175.510 -0.022 0.000 1.048 292 N CA 0.832 53.861 53.050 -0.035 0.000 0.714 292 N CB -1.313 37.156 38.487 -0.029 0.000 0.959 292 N HN 0.346 nan 8.380 nan 0.000 0.544 293 L N 0.520 121.734 121.223 -0.016 0.000 2.709 293 L HA 0.231 4.571 4.340 0.001 0.000 0.236 293 L C -1.157 175.727 176.870 0.022 0.000 1.266 293 L CA -1.359 53.483 54.840 0.004 0.000 0.987 293 L CB 0.963 43.031 42.059 0.015 0.000 1.306 293 L HN -0.117 nan 8.230 nan 0.000 0.467 294 P HA -0.129 nan 4.420 nan 0.000 0.220 294 P C 0.911 178.236 177.300 0.041 0.000 1.148 294 P CA 1.134 64.250 63.100 0.026 0.000 0.803 294 P CB 0.585 32.293 31.700 0.014 0.000 0.782 295 E N -0.027 120.192 120.200 0.031 0.000 2.051 295 E HA -0.102 4.249 4.350 0.001 0.000 0.192 295 E C 2.147 178.785 176.600 0.064 0.000 0.991 295 E CA 0.993 57.413 56.400 0.034 0.000 0.799 295 E CB -1.210 28.494 29.700 0.006 0.000 0.748 295 E HN 0.022 nan 8.360 nan 0.000 0.449 296 V N 1.043 121.002 119.914 0.076 0.000 2.427 296 V HA -0.241 3.880 4.120 0.001 0.000 0.248 296 V C 2.185 178.442 176.094 0.272 0.000 1.051 296 V CA 1.614 64.005 62.300 0.152 0.000 1.048 296 V CB -0.848 31.078 31.823 0.173 0.000 0.666 296 V HN 0.340 nan 8.190 nan 0.000 0.456 297 A N 1.689 124.623 122.820 0.191 0.000 1.865 297 A HA -0.274 4.046 4.320 0.001 0.000 0.217 297 A C 2.378 180.072 177.584 0.183 0.000 1.191 297 A CA 2.306 54.456 52.037 0.189 0.000 0.623 297 A CB -0.573 18.490 19.000 0.104 0.000 0.826 297 A HN 0.688 nan 8.150 nan 0.000 0.444 298 R N -2.191 118.382 120.500 0.123 0.000 2.189 298 R HA -0.111 4.229 4.340 0.001 0.000 0.218 298 R C 2.019 178.354 176.300 0.058 0.000 1.074 298 R CA 1.586 57.734 56.100 0.081 0.000 0.991 298 R CB -0.688 29.640 30.300 0.047 0.000 0.883 298 R HN 0.556 nan 8.270 nan 0.000 0.457 299 Y N 0.549 120.806 120.300 -0.072 0.000 2.133 299 Y HA -0.160 4.390 4.550 0.001 0.000 0.287 299 Y C 1.452 177.182 175.900 -0.283 0.000 1.134 299 Y CA 1.658 59.614 58.100 -0.240 0.000 1.133 299 Y CB -0.308 37.929 38.460 -0.371 0.000 0.987 299 Y HN 0.034 nan 8.280 nan 0.000 0.502 300 W N 0.304 121.674 121.300 0.117 0.000 2.467 300 W HA -0.113 4.547 4.660 0.001 0.000 0.275 300 W C 2.493 179.006 176.519 -0.009 0.000 1.239 300 W CA 1.028 58.392 57.345 0.032 0.000 1.266 300 W CB -0.402 29.122 29.460 0.106 0.000 1.112 300 W HN 0.145 nan 8.180 nan 0.000 0.576 301 Q N 0.505 120.425 119.800 0.200 0.000 2.234 301 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 301 Q C 2.042 178.076 176.000 0.056 0.000 0.980 301 Q CA 1.531 57.411 55.803 0.127 0.000 0.869 301 Q CB -0.467 28.328 28.738 0.095 0.000 0.912 301 Q HN 0.168 nan 8.270 nan 0.000 0.436 302 Q N -0.645 119.133 119.800 -0.036 0.000 2.234 302 Q HA -0.101 4.239 4.340 0.001 0.000 0.206 302 Q C 2.044 178.025 176.000 -0.031 0.000 0.980 302 Q CA 1.360 57.112 55.803 -0.084 0.000 0.869 302 Q CB -0.214 28.397 28.738 -0.212 0.000 0.912 302 Q HN 0.368 nan 8.270 nan 0.000 0.436 303 V N 0.947 120.875 119.914 0.023 0.000 2.407 303 V HA -0.245 3.875 4.120 0.001 0.000 0.248 303 V C 2.225 178.442 176.094 0.205 0.000 1.055 303 V CA 1.218 63.594 62.300 0.127 0.000 1.049 303 V CB -0.475 31.473 31.823 0.208 0.000 0.662 303 V HN 0.241 nan 8.190 nan 0.000 0.455 304 I N 0.282 120.957 120.570 0.174 0.000 2.193 304 I HA -0.126 4.044 4.170 0.001 0.000 0.240 304 I C 2.292 178.429 176.117 0.034 0.000 1.084 304 I CA 1.385 62.758 61.300 0.122 0.000 1.365 304 I CB -1.490 36.575 38.000 0.109 0.000 1.064 304 I HN 0.299 nan 8.210 nan 0.000 0.410 305 D N 0.436 120.857 120.400 0.034 0.000 2.158 305 D HA -0.236 4.405 4.640 0.001 0.000 0.197 305 D C 2.087 178.413 176.300 0.043 0.000 0.995 305 D CA 1.204 55.217 54.000 0.022 0.000 0.846 305 D CB -0.272 40.530 40.800 0.004 0.000 0.941 305 D HN 0.185 nan 8.370 nan 0.000 0.456 306 M N 0.616 120.241 119.600 0.042 0.000 2.200 306 M HA -0.069 4.412 4.480 0.001 0.000 0.265 306 M C 1.482 177.823 176.300 0.069 0.000 1.066 306 M CA 1.334 56.688 55.300 0.089 0.000 1.127 306 M CB -0.548 32.086 32.600 0.057 0.000 1.379 306 M HN -0.156 nan 8.290 nan 0.000 0.420 307 N N 0.309 118.985 118.700 -0.040 0.000 2.188 307 N HA -0.146 4.594 4.740 0.001 0.000 0.184 307 N C 1.115 176.497 175.510 -0.213 0.000 1.018 307 N CA 1.627 54.532 53.050 -0.242 0.000 0.858 307 N CB -0.153 37.943 38.487 -0.653 0.000 0.989 307 N HN 0.373 nan 8.380 nan 0.000 0.426 308 D N -0.977 119.345 120.400 -0.129 0.000 2.117 308 D HA -0.159 4.482 4.640 0.001 0.000 0.198 308 D C 1.575 177.880 176.300 0.009 0.000 0.982 308 D CA 0.716 54.664 54.000 -0.087 0.000 0.828 308 D CB -0.537 40.233 40.800 -0.049 0.000 0.967 308 D HN 0.377 nan 8.370 nan 0.000 0.464 309 Y N 1.704 121.967 120.300 -0.062 0.000 2.165 309 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 309 Y C 2.386 178.257 175.900 -0.047 0.000 1.155 309 Y CA 1.938 60.011 58.100 -0.045 0.000 1.164 309 Y CB -0.408 38.028 38.460 -0.041 0.000 0.978 309 Y HN -0.116 nan 8.280 nan 0.000 0.513 310 Q N 0.508 120.147 119.800 -0.268 0.000 2.084 310 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 310 Q C 2.292 178.142 176.000 -0.250 0.000 0.978 310 Q CA 1.963 57.556 55.803 -0.349 0.000 0.844 310 Q CB -0.197 28.435 28.738 -0.176 0.000 0.898 310 Q HN 0.499 nan 8.270 nan 0.000 0.426 311 R N -0.530 119.875 120.500 -0.157 0.000 2.073 311 R HA -0.070 4.271 4.340 0.001 0.000 0.234 311 R C 2.521 178.773 176.300 -0.079 0.000 1.134 311 R CA 1.535 57.611 56.100 -0.039 0.000 0.952 311 R CB -0.331 29.985 30.300 0.026 0.000 0.850 311 R HN 0.204 nan 8.270 nan 0.000 0.433 312 R N 1.320 121.719 120.500 -0.167 0.000 2.083 312 R HA -0.170 4.170 4.340 0.001 0.000 0.237 312 R C 2.430 178.497 176.300 -0.388 0.000 1.137 312 R CA 1.986 57.846 56.100 -0.400 0.000 0.951 312 R CB -0.139 30.057 30.300 -0.172 0.000 0.851 312 R HN 0.223 nan 8.270 nan 0.000 0.434 313 R N -0.750 119.537 120.500 -0.355 0.000 2.148 313 R HA -0.143 4.198 4.340 0.001 0.000 0.227 313 R C 2.041 178.219 176.300 -0.203 0.000 1.103 313 R CA 1.406 57.321 56.100 -0.309 0.000 0.983 313 R CB -0.763 29.262 30.300 -0.458 0.000 0.874 313 R HN 0.224 nan 8.270 nan 0.000 0.451 314 F N 2.242 122.003 119.950 -0.314 0.000 2.102 314 F HA -0.003 4.525 4.527 0.001 0.000 0.298 314 F C 2.509 178.118 175.800 -0.318 0.000 1.105 314 F CA 1.377 59.227 58.000 -0.250 0.000 1.239 314 F CB -0.568 38.324 39.000 -0.181 0.000 0.991 314 F HN 0.141 nan 8.300 nan 0.000 0.474 315 A N -0.648 121.961 122.820 -0.351 0.000 1.908 315 A HA -0.208 4.112 4.320 0.001 0.000 0.218 315 A C 2.400 179.691 177.584 -0.488 0.000 1.181 315 A CA 2.215 53.969 52.037 -0.472 0.000 0.627 315 A CB -1.344 17.311 19.000 -0.575 0.000 0.818 315 A HN 0.430 nan 8.150 nan 0.000 0.445 316 S N -0.751 114.696 115.700 -0.421 0.000 2.382 316 S HA -0.149 4.321 4.470 0.001 0.000 0.228 316 S C 2.062 176.470 174.600 -0.321 0.000 1.027 316 S CA 1.394 59.402 58.200 -0.320 0.000 0.991 316 S CB -0.294 62.764 63.200 -0.236 0.000 0.823 316 S HN 0.614 nan 8.310 nan 0.000 0.469 317 R N 0.555 120.840 120.500 -0.358 0.000 2.081 317 R HA 0.002 4.342 4.340 0.001 0.000 0.235 317 R C 2.161 178.130 176.300 -0.552 0.000 1.131 317 R CA 1.329 57.230 56.100 -0.332 0.000 0.960 317 R CB -0.469 29.692 30.300 -0.231 0.000 0.856 317 R HN 0.402 nan 8.270 nan 0.000 0.436 318 I N 0.507 120.499 120.570 -0.962 0.000 2.142 318 I HA -0.294 3.876 4.170 0.001 0.000 0.240 318 I C 2.225 177.945 176.117 -0.662 0.000 1.078 318 I CA 1.454 62.005 61.300 -1.248 0.000 1.343 318 I CB -0.284 37.003 38.000 -1.188 0.000 1.046 318 I HN 0.096 nan 8.210 nan 0.000 0.405 319 I N 0.697 120.981 120.570 -0.478 0.000 2.208 319 I HA -0.319 3.852 4.170 0.001 0.000 0.245 319 I C 2.060 178.015 176.117 -0.271 0.000 1.097 319 I CA 1.423 62.533 61.300 -0.318 0.000 1.363 319 I CB -0.518 37.340 38.000 -0.235 0.000 1.051 319 I HN 0.241 nan 8.210 nan 0.000 0.413 320 D N 0.350 120.599 120.400 -0.251 0.000 2.144 320 D HA -0.132 4.508 4.640 0.001 0.000 0.199 320 D C 2.389 178.543 176.300 -0.242 0.000 0.984 320 D CA 1.240 55.134 54.000 -0.177 0.000 0.834 320 D CB -0.147 40.580 40.800 -0.122 0.000 0.955 320 D HN 0.188 nan 8.370 nan 0.000 0.465 321 S N 0.056 115.536 115.700 -0.367 0.000 2.402 321 S HA 0.008 4.478 4.470 0.001 0.000 0.229 321 S C 1.675 175.775 174.600 -0.834 0.000 1.021 321 S CA 0.340 58.206 58.200 -0.556 0.000 0.974 321 S CB 0.040 62.783 63.200 -0.761 0.000 0.800 321 S HN 0.268 nan 8.310 nan 0.000 0.484 322 L N 1.023 121.842 121.223 -0.673 0.000 2.715 322 L HA 0.327 4.668 4.340 0.001 0.000 0.238 322 L C -0.315 176.319 176.870 -0.394 0.000 1.212 322 L CA -0.012 54.461 54.840 -0.612 0.000 1.017 322 L CB -0.837 40.997 42.059 -0.374 0.000 1.269 322 L HN 0.237 nan 8.230 nan 0.000 0.452 323 F N -1.072 118.836 119.950 -0.069 0.000 2.953 323 F HA -0.343 4.185 4.527 0.001 0.000 0.292 323 F C 1.201 176.969 175.800 -0.054 0.000 0.747 323 F CA 0.460 58.438 58.000 -0.038 0.000 1.222 323 F CB -1.893 37.101 39.000 -0.009 0.000 1.457 323 F HN 0.467 nan 8.300 nan 0.000 0.383 324 N N -0.220 118.494 118.700 0.022 0.000 2.800 324 N HA -0.209 4.531 4.740 0.001 0.000 0.250 324 N C -0.338 175.169 175.510 -0.005 0.000 1.078 324 N CA 1.577 54.620 53.050 -0.010 0.000 0.804 324 N CB -0.724 37.771 38.487 0.013 0.000 1.135 324 N HN 0.569 nan 8.380 nan 0.000 0.565 325 T N -1.110 113.445 114.554 0.002 0.000 2.928 325 T HA 0.614 4.964 4.350 0.001 0.000 0.296 325 T C 0.294 174.952 174.700 -0.069 0.000 1.000 325 T CA -0.118 61.972 62.100 -0.017 0.000 0.989 325 T CB 1.200 70.078 68.868 0.018 0.000 1.005 325 T HN -0.037 nan 8.240 nan 0.000 0.442 326 V N 3.027 122.884 119.914 -0.095 0.000 3.337 326 V HA 0.229 4.349 4.120 0.001 0.000 0.307 326 V C 0.928 176.933 176.094 -0.148 0.000 1.505 326 V CA -0.418 61.795 62.300 -0.145 0.000 1.072 326 V CB 0.231 31.972 31.823 -0.136 0.000 0.929 326 V HN 0.899 nan 8.190 nan 0.000 0.455 327 T N 2.332 116.815 114.554 -0.118 0.000 2.871 327 T HA 0.103 4.453 4.350 0.001 0.000 0.296 327 T C 0.643 175.226 174.700 -0.194 0.000 0.998 327 T CA 0.713 62.731 62.100 -0.136 0.000 1.162 327 T CB 0.024 68.845 68.868 -0.079 0.000 0.947 327 T HN 0.549 nan 8.240 nan 0.000 0.536 328 D N 0.800 120.972 120.400 -0.379 0.000 3.077 328 D HA -0.143 4.498 4.640 0.001 0.000 0.217 328 D C 0.065 176.235 176.300 -0.216 0.000 1.162 328 D CA 1.121 54.813 54.000 -0.515 0.000 0.943 328 D CB -0.582 40.127 40.800 -0.152 0.000 1.122 328 D HN 0.601 nan 8.370 nan 0.000 0.413 329 K N 0.915 121.201 120.400 -0.189 0.000 2.258 329 K HA 0.229 4.550 4.320 0.001 0.000 0.284 329 K C 0.618 177.269 176.600 0.084 0.000 1.051 329 K CA -0.426 55.804 56.287 -0.094 0.000 0.923 329 K CB 1.683 33.946 32.500 -0.394 0.000 1.046 329 K HN -0.011 nan 8.250 nan 0.000 0.474 330 K N 4.549 125.104 120.400 0.259 0.000 2.383 330 K HA 0.158 4.478 4.320 0.001 0.000 0.286 330 K C -0.704 176.019 176.600 0.204 0.000 1.051 330 K CA -0.005 56.420 56.287 0.229 0.000 0.974 330 K CB 0.317 32.886 32.500 0.115 0.000 0.968 330 K HN 0.493 nan 8.250 nan 0.000 0.475 331 I N 3.487 124.165 120.570 0.180 0.000 2.465 331 I HA 0.276 4.447 4.170 0.001 0.000 0.291 331 I C -0.297 175.915 176.117 0.159 0.000 1.014 331 I CA -0.991 60.401 61.300 0.153 0.000 1.093 331 I CB 2.012 40.076 38.000 0.107 0.000 1.267 331 I HN 0.644 nan 8.210 nan 0.000 0.431 332 A N 7.618 130.518 122.820 0.133 0.000 2.309 332 A HA 0.597 4.917 4.320 0.001 0.000 0.290 332 A C -0.378 177.277 177.584 0.120 0.000 1.206 332 A CA -0.319 51.791 52.037 0.122 0.000 0.850 332 A CB 0.111 19.152 19.000 0.068 0.000 1.118 332 A HN 0.512 nan 8.150 nan 0.000 0.523 333 I N 4.257 124.912 120.570 0.142 0.000 2.307 333 I HA 0.215 4.385 4.170 0.001 0.000 0.289 333 I C -0.381 175.815 176.117 0.133 0.000 1.021 333 I CA -0.077 61.314 61.300 0.152 0.000 1.224 333 I CB 0.671 38.796 38.000 0.208 0.000 1.376 333 I HN 0.501 nan 8.210 nan 0.000 0.470 334 L N 5.961 127.197 121.223 0.023 0.000 2.262 334 L HA 0.691 5.031 4.340 0.001 0.000 0.288 334 L C 0.501 177.418 176.870 0.079 0.000 1.035 334 L CA -0.475 54.270 54.840 -0.159 0.000 0.820 334 L CB 1.229 42.799 42.059 -0.816 0.000 1.204 334 L HN 0.848 nan 8.230 nan 0.000 0.424 335 G N 2.145 111.221 108.800 0.460 0.000 3.355 335 G HA2 -0.220 3.741 3.960 0.001 0.000 0.686 335 G HA3 -0.220 3.741 3.960 0.001 0.000 0.686 335 G C -0.795 174.394 174.900 0.482 0.000 1.097 335 G CA -0.573 44.934 45.100 0.678 0.000 0.881 335 G HN 0.559 nan 8.290 nan 0.000 0.550 336 F N 2.205 122.336 119.950 0.301 0.000 2.778 336 F HA 0.639 5.166 4.527 0.000 0.000 0.314 336 F C 1.781 177.707 175.800 0.210 0.000 1.073 336 F CA 1.206 59.325 58.000 0.197 0.000 1.218 336 F CB 0.350 39.416 39.000 0.111 0.000 1.037 336 F HN 1.032 nan 8.300 nan 0.000 0.594 337 A N 0.686 123.727 122.820 0.368 0.000 2.448 337 A HA 0.139 4.459 4.320 0.001 0.000 0.239 337 A C 0.856 178.496 177.584 0.092 0.000 1.080 337 A CA 0.196 52.371 52.037 0.230 0.000 0.779 337 A CB -0.494 18.649 19.000 0.238 0.000 1.026 337 A HN 0.560 nan 8.150 nan 0.000 0.499 338 F N 0.186 120.139 119.950 0.005 0.000 2.407 338 F HA 0.204 4.731 4.527 0.000 0.000 0.299 338 F C 0.629 176.410 175.800 -0.032 0.000 1.097 338 F CA 0.833 58.824 58.000 -0.015 0.000 1.422 338 F CB -0.211 38.798 39.000 0.016 0.000 1.067 338 F HN 0.615 nan 8.300 nan 0.000 0.539 339 K N 0.346 120.332 120.400 -0.689 0.000 2.571 339 K HA 0.349 4.669 4.320 0.001 0.000 0.289 339 K C -1.225 174.923 176.600 -0.754 0.000 1.028 339 K CA -1.194 54.688 56.287 -0.674 0.000 0.895 339 K CB 1.329 33.306 32.500 -0.872 0.000 1.534 339 K HN 0.147 nan 8.250 nan 0.000 0.421 340 K N 0.127 120.049 120.400 -0.797 0.000 2.120 340 K HA 0.171 4.491 4.320 0.001 0.000 0.245 340 K C -0.833 175.132 176.600 -1.057 0.000 1.024 340 K CA 0.040 55.547 56.287 -1.301 0.000 0.906 340 K CB 0.095 32.005 32.500 -0.983 0.000 1.051 340 K HN 0.655 nan 8.250 nan 0.000 0.491 341 D N -0.679 118.895 120.400 -1.377 0.000 2.837 341 D HA -0.158 4.482 4.640 0.001 0.000 0.230 341 D C -0.788 175.407 176.300 -0.176 0.000 1.152 341 D CA 1.678 55.412 54.000 -0.444 0.000 0.736 341 D CB -1.359 39.301 40.800 -0.234 0.000 1.084 341 D HN 0.740 nan 8.370 nan 0.000 0.429 342 T N -2.682 111.786 114.554 -0.143 0.000 2.853 342 T HA 0.584 4.934 4.350 0.001 0.000 0.311 342 T C 0.840 175.645 174.700 0.176 0.000 1.307 342 T CA 0.006 62.109 62.100 0.006 0.000 1.019 342 T CB 1.718 70.501 68.868 -0.141 0.000 1.264 342 T HN -0.050 nan 8.240 nan 0.000 0.497 343 G N 1.040 109.935 108.800 0.157 0.000 3.126 343 G HA2 0.185 4.145 3.960 0.001 0.000 0.224 343 G HA3 0.185 4.145 3.960 0.001 0.000 0.224 343 G C 0.176 175.177 174.900 0.169 0.000 1.142 343 G CA -0.112 45.091 45.100 0.171 0.000 0.759 343 G HN 0.658 nan 8.290 nan 0.000 0.550 344 D N 1.151 121.654 120.400 0.172 0.000 2.348 344 D HA 0.200 4.840 4.640 0.001 0.000 0.253 344 D C 1.470 177.967 176.300 0.327 0.000 1.161 344 D CA 0.255 54.398 54.000 0.238 0.000 0.876 344 D CB 1.436 42.426 40.800 0.317 0.000 1.160 344 D HN 0.108 nan 8.370 nan 0.000 0.459 345 T N 0.509 115.217 114.554 0.257 0.000 3.044 345 T HA 0.216 4.566 4.350 0.001 0.000 0.260 345 T C 0.919 175.704 174.700 0.143 0.000 1.019 345 T CA -0.456 61.780 62.100 0.228 0.000 0.921 345 T CB 0.090 69.114 68.868 0.259 0.000 1.053 345 T HN 0.215 nan 8.240 nan 0.000 0.533 346 R N 2.589 123.148 120.500 0.098 0.000 2.458 346 R HA 0.098 4.439 4.340 0.001 0.000 0.303 346 R C 0.080 176.339 176.300 -0.068 0.000 1.013 346 R CA 0.059 56.150 56.100 -0.014 0.000 1.026 346 R CB 0.001 30.255 30.300 -0.075 0.000 0.948 346 R HN 0.238 nan 8.270 nan 0.000 0.417 347 E N -0.227 119.986 120.200 0.022 0.000 2.660 347 E HA -0.230 4.120 4.350 0.001 0.000 0.260 347 E C -0.403 176.287 176.600 0.151 0.000 1.122 347 E CA 0.978 57.450 56.400 0.120 0.000 0.755 347 E CB -1.436 28.296 29.700 0.052 0.000 1.345 347 E HN 0.585 nan 8.360 nan 0.000 0.421 348 S N -0.351 115.407 115.700 0.097 0.000 2.537 348 S HA 0.144 4.614 4.470 0.001 0.000 0.286 348 S C 1.517 176.177 174.600 0.100 0.000 1.299 348 S CA 0.452 58.700 58.200 0.080 0.000 1.067 348 S CB 0.829 63.963 63.200 -0.109 0.000 0.864 348 S HN 0.233 nan 8.310 nan 0.000 0.494 349 S N 3.863 119.627 115.700 0.107 0.000 2.399 349 S HA -0.097 4.373 4.470 0.001 0.000 0.231 349 S C 2.095 176.738 174.600 0.071 0.000 1.022 349 S CA 1.432 59.709 58.200 0.127 0.000 0.983 349 S CB -0.307 62.913 63.200 0.033 0.000 0.803 349 S HN 0.811 nan 8.310 nan 0.000 0.480 350 S N 1.799 117.449 115.700 -0.085 0.000 2.400 350 S HA -0.052 4.418 4.470 0.001 0.000 0.232 350 S C 1.694 176.119 174.600 -0.293 0.000 1.025 350 S CA 0.968 59.057 58.200 -0.186 0.000 0.993 350 S CB -0.432 62.553 63.200 -0.359 0.000 0.808 350 S HN 0.463 nan 8.310 nan 0.000 0.478 351 I N 0.010 120.308 120.570 -0.452 0.000 2.226 351 I HA -0.208 3.963 4.170 0.001 0.000 0.245 351 I C 2.036 177.938 176.117 -0.358 0.000 1.100 351 I CA 1.457 62.511 61.300 -0.411 0.000 1.374 351 I CB -0.335 37.340 38.000 -0.542 0.000 1.057 351 I HN 0.271 nan 8.210 nan 0.000 0.413 352 Y N -0.098 120.166 120.300 -0.059 0.000 2.243 352 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 352 Y C 2.413 178.366 175.900 0.089 0.000 1.124 352 Y CA 0.692 58.766 58.100 -0.044 0.000 1.159 352 Y CB -0.233 38.218 38.460 -0.014 0.000 1.008 352 Y HN 0.018 nan 8.280 nan 0.000 0.527 353 I N -0.696 120.047 120.570 0.288 0.000 2.286 353 I HA -0.259 3.911 4.170 0.001 0.000 0.248 353 I C 2.225 178.465 176.117 0.205 0.000 1.115 353 I CA 1.288 62.771 61.300 0.304 0.000 1.392 353 I CB -1.399 36.755 38.000 0.257 0.000 1.065 353 I HN 0.124 nan 8.210 nan 0.000 0.418 354 S N 0.513 116.293 115.700 0.134 0.000 2.371 354 S HA -0.094 4.377 4.470 0.001 0.000 0.224 354 S C 1.925 176.560 174.600 0.060 0.000 1.029 354 S CA 0.856 59.128 58.200 0.120 0.000 0.978 354 S CB -0.044 63.272 63.200 0.194 0.000 0.833 354 S HN 0.410 nan 8.310 nan 0.000 0.466 355 K N 0.207 120.593 120.400 -0.023 0.000 2.103 355 K HA -0.119 4.201 4.320 0.001 0.000 0.207 355 K C 1.815 178.369 176.600 -0.076 0.000 1.048 355 K CA 1.350 57.572 56.287 -0.108 0.000 0.930 355 K CB -0.339 32.017 32.500 -0.240 0.000 0.716 355 K HN 0.461 nan 8.250 nan 0.000 0.444 356 Y N 1.040 121.347 120.300 0.012 0.000 2.181 356 Y HA -0.170 4.381 4.550 0.001 0.000 0.288 356 Y C 2.189 178.073 175.900 -0.027 0.000 1.146 356 Y CA 0.813 58.912 58.100 -0.003 0.000 1.164 356 Y CB -0.070 38.384 38.460 -0.010 0.000 0.982 356 Y HN -0.033 nan 8.280 nan 0.000 0.515 357 L N -1.081 120.223 121.223 0.134 0.000 2.179 357 L HA -0.194 4.146 4.340 0.001 0.000 0.208 357 L C 2.202 179.093 176.870 0.034 0.000 1.096 357 L CA 0.895 55.764 54.840 0.048 0.000 0.779 357 L CB -0.414 41.660 42.059 0.026 0.000 0.922 357 L HN 0.332 nan 8.230 nan 0.000 0.443 358 M N -0.332 119.292 119.600 0.040 0.000 2.117 358 M HA -0.228 4.253 4.480 0.001 0.000 0.262 358 M C 1.670 177.986 176.300 0.026 0.000 1.065 358 M CA 1.619 56.936 55.300 0.029 0.000 1.114 358 M CB -0.411 32.198 32.600 0.013 0.000 1.361 358 M HN 0.096 nan 8.290 nan 0.000 0.408 359 D N 0.277 120.696 120.400 0.031 0.000 2.351 359 D HA -0.131 4.509 4.640 0.001 0.000 0.216 359 D C 1.518 177.837 176.300 0.030 0.000 0.968 359 D CA 0.909 54.932 54.000 0.038 0.000 0.899 359 D CB 0.179 41.011 40.800 0.052 0.000 0.907 359 D HN 0.263 nan 8.370 nan 0.000 0.514 360 E N -1.299 118.912 120.200 0.017 0.000 2.498 360 E HA 0.203 4.554 4.350 0.001 0.000 0.203 360 E C 1.395 177.975 176.600 -0.034 0.000 1.013 360 E CA 0.554 56.948 56.400 -0.010 0.000 0.927 360 E CB 0.792 30.475 29.700 -0.028 0.000 1.012 360 E HN 0.251 nan 8.360 nan 0.000 0.482 361 G N 1.748 110.533 108.800 -0.026 0.000 2.132 361 G HA2 -0.288 3.672 3.960 0.001 0.000 0.234 361 G HA3 -0.288 3.672 3.960 0.001 0.000 0.234 361 G C 0.554 175.381 174.900 -0.121 0.000 0.989 361 G CA 0.163 45.230 45.100 -0.055 0.000 0.676 361 G HN 0.481 nan 8.290 nan 0.000 0.522 362 A N -0.199 122.578 122.820 -0.071 0.000 2.520 362 A HA 0.518 4.838 4.320 0.001 0.000 0.235 362 A C 0.262 177.860 177.584 0.023 0.000 1.065 362 A CA 0.405 52.405 52.037 -0.062 0.000 0.764 362 A CB 0.120 19.114 19.000 -0.010 0.000 1.002 362 A HN 0.667 nan 8.150 nan 0.000 0.502 363 H N 1.309 120.427 119.070 0.079 0.000 2.724 363 H HA 0.359 4.915 4.556 0.001 0.000 0.278 363 H C -0.653 174.797 175.328 0.204 0.000 1.159 363 H CA -0.518 55.606 56.048 0.127 0.000 1.254 363 H CB 0.453 30.310 29.762 0.160 0.000 1.412 363 H HN 0.481 nan 8.280 nan 0.000 0.488 364 L N 4.354 125.731 121.223 0.258 0.000 2.305 364 L HA 0.227 4.568 4.340 0.001 0.000 0.281 364 L C 0.251 177.231 176.870 0.182 0.000 1.085 364 L CA -0.258 54.708 54.840 0.209 0.000 0.813 364 L CB 0.644 42.776 42.059 0.122 0.000 1.157 364 L HN 0.637 nan 8.230 nan 0.000 0.436 365 H N 5.228 124.346 119.070 0.080 0.000 2.595 365 H HA 0.459 5.016 4.556 0.000 0.000 0.313 365 H C -0.590 174.783 175.328 0.075 0.000 1.023 365 H CA -0.536 55.550 56.048 0.063 0.000 1.218 365 H CB 1.953 31.752 29.762 0.063 0.000 1.403 365 H HN 0.422 nan 8.280 nan 0.000 0.477 366 I N 4.165 124.802 120.570 0.112 0.000 2.378 366 I HA 0.137 4.308 4.170 0.001 0.000 0.291 366 I C -0.932 175.258 176.117 0.122 0.000 0.992 366 I CA -0.796 60.569 61.300 0.107 0.000 1.154 366 I CB 1.433 39.431 38.000 -0.003 0.000 1.315 366 I HN 0.488 nan 8.210 nan 0.000 0.448 367 Y N 6.463 126.793 120.300 0.049 0.000 2.361 367 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 367 Y C -1.246 174.712 175.900 0.096 0.000 0.965 367 Y CA -0.567 57.554 58.100 0.036 0.000 1.091 367 Y CB 1.399 39.869 38.460 0.017 0.000 1.182 367 Y HN 0.511 nan 8.280 nan 0.000 0.450 368 D N 7.785 127.724 120.400 -0.769 0.000 2.964 368 D HA 0.265 4.905 4.640 0.001 0.000 0.234 368 D C -2.334 173.345 176.300 -1.034 0.000 1.223 368 D CA -1.920 51.703 54.000 -0.629 0.000 0.889 368 D CB 3.195 43.941 40.800 -0.089 0.000 1.609 368 D HN 0.375 nan 8.370 nan 0.000 0.523 369 P HA -0.051 nan 4.420 nan 0.000 0.226 369 P C 0.863 177.834 177.300 -0.549 0.000 1.153 369 P CA 0.603 63.217 63.100 -0.811 0.000 0.777 369 P CB 0.685 31.884 31.700 -0.836 0.000 0.794 370 K N -0.807 119.309 120.400 -0.473 0.000 2.424 370 K HA 0.190 4.510 4.320 0.001 0.000 0.198 370 K C 0.784 177.342 176.600 -0.070 0.000 1.190 370 K CA 0.122 56.304 56.287 -0.174 0.000 0.935 370 K CB -0.193 32.323 32.500 0.027 0.000 1.087 370 K HN -0.090 nan 8.250 nan 0.000 0.524 371 V N 4.345 124.232 119.914 -0.045 0.000 2.479 371 V HA 0.254 4.375 4.120 0.001 0.000 0.281 371 V C -2.319 173.740 176.094 -0.059 0.000 1.031 371 V CA -1.591 60.719 62.300 0.017 0.000 1.038 371 V CB 0.616 32.512 31.823 0.122 0.000 0.981 371 V HN 0.363 nan 8.190 nan 0.000 0.478 372 P HA 0.137 nan 4.420 nan 0.000 0.268 372 P C 0.777 178.025 177.300 -0.087 0.000 1.205 372 P CA -0.359 62.704 63.100 -0.061 0.000 0.771 372 P CB 0.440 32.118 31.700 -0.037 0.000 0.858 373 R N 1.873 122.313 120.500 -0.101 0.000 2.105 373 R HA -0.195 4.145 4.340 0.001 0.000 0.239 373 R C 1.142 177.371 176.300 -0.118 0.000 1.135 373 R CA 1.484 57.508 56.100 -0.126 0.000 0.967 373 R CB -0.779 29.457 30.300 -0.106 0.000 0.861 373 R HN 0.276 nan 8.270 nan 0.000 0.442 374 E N 0.963 121.115 120.200 -0.081 0.000 2.118 374 E HA -0.228 4.122 4.350 0.001 0.000 0.195 374 E C 2.001 178.564 176.600 -0.061 0.000 0.992 374 E CA 1.553 57.915 56.400 -0.064 0.000 0.804 374 E CB -0.136 29.538 29.700 -0.042 0.000 0.741 374 E HN 0.371 nan 8.360 nan 0.000 0.458 375 Q N 0.248 120.016 119.800 -0.053 0.000 2.119 375 Q HA -0.031 4.309 4.340 0.001 0.000 0.201 375 Q C 1.873 177.838 176.000 -0.058 0.000 0.972 375 Q CA 1.197 56.987 55.803 -0.023 0.000 0.847 375 Q CB -0.124 28.626 28.738 0.021 0.000 0.903 375 Q HN 0.360 nan 8.270 nan 0.000 0.433 376 I N -0.849 119.609 120.570 -0.186 0.000 2.179 376 I HA -0.263 3.907 4.170 0.001 0.000 0.242 376 I C 2.023 177.980 176.117 -0.267 0.000 1.088 376 I CA 0.882 61.919 61.300 -0.439 0.000 1.357 376 I CB -0.354 37.223 38.000 -0.704 0.000 1.051 376 I HN 0.045 nan 8.210 nan 0.000 0.409 377 V N 0.471 120.275 119.914 -0.183 0.000 2.332 377 V HA -0.265 3.855 4.120 0.001 0.000 0.248 377 V C 2.461 178.511 176.094 -0.074 0.000 1.055 377 V CA 1.687 63.916 62.300 -0.118 0.000 1.038 377 V CB -0.472 31.296 31.823 -0.092 0.000 0.651 377 V HN 0.244 nan 8.190 nan 0.000 0.450 378 V N 0.142 120.025 119.914 -0.052 0.000 2.287 378 V HA -0.278 3.843 4.120 0.001 0.000 0.248 378 V C 2.300 178.386 176.094 -0.015 0.000 1.053 378 V CA 2.335 64.621 62.300 -0.023 0.000 1.027 378 V CB -0.697 31.122 31.823 -0.007 0.000 0.646 378 V HN 0.573 nan 8.190 nan 0.000 0.447 379 D N -0.061 120.348 120.400 0.014 0.000 2.144 379 D HA -0.100 4.540 4.640 0.001 0.000 0.199 379 D C 1.969 178.271 176.300 0.003 0.000 0.984 379 D CA 1.187 55.219 54.000 0.055 0.000 0.834 379 D CB -0.121 40.820 40.800 0.236 0.000 0.955 379 D HN 0.359 nan 8.370 nan 0.000 0.465 380 L N 0.127 121.342 121.223 -0.013 0.000 2.492 380 L HA 0.056 4.397 4.340 0.001 0.000 0.223 380 L C 0.942 177.725 176.870 -0.146 0.000 1.132 380 L CA 0.109 54.909 54.840 -0.068 0.000 0.850 380 L CB 0.079 42.108 42.059 -0.049 0.000 0.966 380 L HN -0.211 nan 8.230 nan 0.000 0.454 381 S N -1.618 114.015 115.700 -0.111 0.000 2.632 381 S HA 0.244 4.715 4.470 0.001 0.000 0.271 381 S C -0.185 174.332 174.600 -0.137 0.000 1.260 381 S CA -0.501 57.637 58.200 -0.103 0.000 1.010 381 S CB 0.585 63.768 63.200 -0.028 0.000 0.965 381 S HN 0.187 nan 8.310 nan 0.000 0.534 382 H N 2.304 121.366 119.070 -0.014 0.000 2.732 382 H HA 0.199 4.755 4.556 0.000 0.000 0.351 382 H C -2.009 173.316 175.328 -0.005 0.000 1.090 382 H CA -0.845 55.196 56.048 -0.011 0.000 1.431 382 H CB 0.103 29.860 29.762 -0.008 0.000 1.447 382 H HN 0.322 nan 8.280 nan 0.000 0.582 383 P HA 0.009 nan 4.420 nan 0.000 0.266 383 P C 0.613 177.950 177.300 0.062 0.000 1.215 383 P CA 0.603 63.741 63.100 0.064 0.000 0.763 383 P CB 0.566 32.300 31.700 0.056 0.000 0.806 384 G N 1.218 110.045 108.800 0.046 0.000 2.147 384 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 384 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 384 G C 0.101 175.023 174.900 0.037 0.000 1.005 384 G CA -0.031 45.092 45.100 0.038 0.000 0.713 384 G HN 0.835 nan 8.290 nan 0.000 0.515 385 V N -1.646 118.297 119.914 0.048 0.000 2.293 385 V HA 0.890 5.010 4.120 0.001 0.000 0.275 385 V C 1.148 177.263 176.094 0.035 0.000 1.021 385 V CA 0.675 63.004 62.300 0.048 0.000 0.815 385 V CB 0.752 32.626 31.823 0.086 0.000 1.025 385 V HN 1.050 nan 8.190 nan 0.000 0.448 386 S N 3.328 119.041 115.700 0.022 0.000 2.436 386 S HA 0.361 4.832 4.470 0.001 0.000 0.228 386 S C 1.168 175.773 174.600 0.009 0.000 1.014 386 S CA 1.388 59.596 58.200 0.012 0.000 0.950 386 S CB 0.182 63.387 63.200 0.008 0.000 0.784 386 S HN 1.576 nan 8.310 nan 0.000 0.504 387 E N 1.644 121.852 120.200 0.013 0.000 3.312 387 E HA 0.386 4.737 4.350 0.001 0.000 0.215 387 E C -0.994 175.618 176.600 0.021 0.000 1.160 387 E CA -0.709 55.697 56.400 0.011 0.000 1.267 387 E CB -0.483 29.221 29.700 0.006 0.000 1.361 387 E HN 0.391 nan 8.360 nan 0.000 0.433 388 D N 1.081 121.501 120.400 0.033 0.000 2.358 388 D HA 0.041 4.682 4.640 0.001 0.000 0.258 388 D C -0.114 176.215 176.300 0.048 0.000 1.223 388 D CA -0.189 53.850 54.000 0.065 0.000 0.886 388 D CB 1.011 41.866 40.800 0.091 0.000 1.120 388 D HN 0.295 nan 8.370 nan 0.000 0.482 389 D N 2.719 123.147 120.400 0.048 0.000 2.183 389 D HA -0.168 4.472 4.640 0.001 0.000 0.203 389 D C 1.608 177.935 176.300 0.045 0.000 0.969 389 D CA 0.741 54.761 54.000 0.034 0.000 0.842 389 D CB 0.099 40.914 40.800 0.025 0.000 0.957 389 D HN 0.621 nan 8.370 nan 0.000 0.484 390 Q N 0.605 120.449 119.800 0.074 0.000 2.096 390 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 390 Q C 1.975 178.003 176.000 0.046 0.000 0.982 390 Q CA 1.279 57.129 55.803 0.078 0.000 0.850 390 Q CB 0.152 28.970 28.738 0.133 0.000 0.901 390 Q HN 0.075 nan 8.270 nan 0.000 0.422 391 V N 0.754 120.684 119.914 0.027 0.000 2.283 391 V HA -0.237 3.883 4.120 0.001 0.000 0.243 391 V C 2.447 178.531 176.094 -0.016 0.000 1.039 391 V CA 1.874 64.170 62.300 -0.007 0.000 1.016 391 V CB -0.687 31.120 31.823 -0.028 0.000 0.650 391 V HN 0.579 nan 8.190 nan 0.000 0.449 392 S N 0.048 115.741 115.700 -0.012 0.000 2.399 392 S HA -0.209 4.261 4.470 0.001 0.000 0.231 392 S C 2.086 176.673 174.600 -0.023 0.000 1.022 392 S CA 1.512 59.697 58.200 -0.026 0.000 0.983 392 S CB -0.507 62.681 63.200 -0.020 0.000 0.803 392 S HN 0.368 nan 8.310 nan 0.000 0.480 393 R N 0.518 121.022 120.500 0.006 0.000 2.148 393 R HA 0.341 4.681 4.340 0.001 0.000 0.223 393 R C 1.796 178.129 176.300 0.055 0.000 1.088 393 R CA 1.119 57.235 56.100 0.027 0.000 0.985 393 R CB -1.055 29.276 30.300 0.053 0.000 0.880 393 R HN 0.741 nan 8.270 nan 0.000 0.451 394 L N -1.196 120.065 121.223 0.063 0.000 2.840 394 L HA 0.447 4.788 4.340 0.001 0.000 0.249 394 L C -0.289 176.620 176.870 0.065 0.000 1.119 394 L CA -0.027 54.902 54.840 0.149 0.000 0.930 394 L CB 1.375 43.515 42.059 0.135 0.000 1.295 394 L HN -0.053 nan 8.230 nan 0.000 0.534 395 V N 0.122 120.021 119.914 -0.026 0.000 2.448 395 V HA 0.435 4.555 4.120 0.001 0.000 0.295 395 V C -0.209 175.785 176.094 -0.167 0.000 1.025 395 V CA -0.286 61.967 62.300 -0.079 0.000 0.859 395 V CB 1.732 33.512 31.823 -0.072 0.000 0.988 395 V HN 0.039 nan 8.190 nan 0.000 0.431 396 T N 5.788 120.178 114.554 -0.273 0.000 2.829 396 T HA 0.627 4.977 4.350 0.001 0.000 0.280 396 T C -0.365 174.190 174.700 -0.241 0.000 0.999 396 T CA -0.313 61.572 62.100 -0.358 0.000 0.983 396 T CB 1.420 69.796 68.868 -0.819 0.000 0.968 396 T HN 0.372 nan 8.240 nan 0.000 0.446 397 I N 2.724 123.197 120.570 -0.162 0.000 2.330 397 I HA 0.308 4.479 4.170 0.001 0.000 0.289 397 I C 0.142 176.236 176.117 -0.038 0.000 1.001 397 I CA -0.562 60.674 61.300 -0.106 0.000 1.193 397 I CB 1.527 39.452 38.000 -0.125 0.000 1.345 397 I HN 0.532 nan 8.210 nan 0.000 0.461 398 S N 4.681 120.406 115.700 0.042 0.000 2.480 398 S HA 0.287 4.758 4.470 0.001 0.000 0.286 398 S C 1.101 175.816 174.600 0.190 0.000 1.180 398 S CA -0.602 57.676 58.200 0.130 0.000 1.075 398 S CB 1.742 65.062 63.200 0.200 0.000 0.996 398 S HN 0.764 nan 8.310 nan 0.000 0.487 399 K N 1.439 121.925 120.400 0.144 0.000 2.296 399 K HA 0.057 4.377 4.320 0.001 0.000 0.200 399 K C 0.224 176.970 176.600 0.245 0.000 1.048 399 K CA 1.583 57.962 56.287 0.152 0.000 0.966 399 K CB -0.709 31.838 32.500 0.078 0.000 0.754 399 K HN 0.913 nan 8.250 nan 0.000 0.466 400 D N -3.883 116.611 120.400 0.158 0.000 2.602 400 D HA 0.313 4.953 4.640 0.001 0.000 0.236 400 D C -2.449 173.648 176.300 -0.339 0.000 1.209 400 D CA -1.671 52.274 54.000 -0.092 0.000 0.831 400 D CB 2.103 42.892 40.800 -0.017 0.000 1.478 400 D HN -0.159 nan 8.370 nan 0.000 0.438 401 P HA -0.145 nan 4.420 nan 0.000 0.218 401 P C 0.845 177.887 177.300 -0.430 0.000 1.149 401 P CA 1.170 63.838 63.100 -0.720 0.000 0.817 401 P CB -0.092 31.055 31.700 -0.921 0.000 0.785 402 Y N 0.450 120.641 120.300 -0.181 0.000 2.293 402 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 402 Y C 2.760 178.620 175.900 -0.068 0.000 1.137 402 Y CA 0.916 58.949 58.100 -0.112 0.000 1.202 402 Y CB -1.091 37.310 38.460 -0.098 0.000 0.990 402 Y HN -0.005 nan 8.280 nan 0.000 0.537 403 E N 0.865 121.113 120.200 0.080 0.000 2.038 403 E HA -0.231 4.120 4.350 0.001 0.000 0.195 403 E C 2.407 179.028 176.600 0.034 0.000 1.000 403 E CA 1.283 57.722 56.400 0.065 0.000 0.803 403 E CB -0.298 29.457 29.700 0.093 0.000 0.750 403 E HN 0.377 nan 8.360 nan 0.000 0.448 404 A N 0.318 123.169 122.820 0.052 0.000 1.986 404 A HA -0.211 4.110 4.320 0.001 0.000 0.220 404 A C 2.532 180.100 177.584 -0.027 0.000 1.171 404 A CA 1.711 53.788 52.037 0.065 0.000 0.640 404 A CB -0.794 18.271 19.000 0.108 0.000 0.811 404 A HN 0.471 nan 8.150 nan 0.000 0.451 405 C N -0.249 119.039 119.300 -0.021 0.000 2.618 405 C HA 0.119 4.579 4.460 0.001 0.000 0.264 405 C C 0.858 175.852 174.990 0.006 0.000 1.334 405 C CA -0.609 58.415 59.018 0.010 0.000 1.731 405 C CB -1.094 26.665 27.740 0.032 0.000 1.852 405 C HN 0.526 nan 8.230 nan 0.000 0.566 406 D N 0.774 121.160 120.400 -0.023 0.000 2.349 406 D HA 0.313 4.954 4.640 0.001 0.000 0.266 406 D C 1.223 177.485 176.300 -0.063 0.000 1.293 406 D CA 1.422 55.406 54.000 -0.028 0.000 0.926 406 D CB 0.040 40.828 40.800 -0.020 0.000 1.090 406 D HN 0.546 nan 8.370 nan 0.000 0.502 407 G N 2.854 111.622 108.800 -0.053 0.000 2.143 407 G HA2 -0.176 3.784 3.960 0.001 0.000 0.248 407 G HA3 -0.176 3.784 3.960 0.001 0.000 0.248 407 G C 0.489 175.349 174.900 -0.067 0.000 0.991 407 G CA 0.274 45.332 45.100 -0.070 0.000 0.689 407 G HN 0.840 nan 8.290 nan 0.000 0.522 408 A N -0.530 122.273 122.820 -0.029 0.000 2.351 408 A HA 0.684 5.004 4.320 0.001 0.000 0.257 408 A C 1.107 178.716 177.584 0.042 0.000 1.087 408 A CA 0.411 52.477 52.037 0.048 0.000 0.798 408 A CB 0.289 19.337 19.000 0.080 0.000 1.033 408 A HN 0.449 nan 8.150 nan 0.000 0.488 409 H N 0.515 119.650 119.070 0.107 0.000 2.415 409 H HA 0.266 4.822 4.556 0.000 0.000 0.297 409 H C 0.744 176.228 175.328 0.260 0.000 1.048 409 H CA 1.346 57.492 56.048 0.163 0.000 1.365 409 H CB 0.402 30.244 29.762 0.132 0.000 1.421 409 H HN 0.743 nan 8.280 nan 0.000 0.533 410 A N 0.896 123.925 122.820 0.348 0.000 2.515 410 A HA 0.517 4.838 4.320 0.001 0.000 0.298 410 A C -1.138 176.606 177.584 0.267 0.000 1.059 410 A CA -0.493 51.763 52.037 0.364 0.000 0.698 410 A CB 2.048 21.258 19.000 0.350 0.000 1.289 410 A HN -0.015 nan 8.150 nan 0.000 0.404 411 V N 2.053 122.123 119.914 0.259 0.000 2.407 411 V HA 0.468 4.588 4.120 0.001 0.000 0.291 411 V C -0.675 175.531 176.094 0.187 0.000 1.018 411 V CA -0.456 61.945 62.300 0.168 0.000 0.842 411 V CB 1.471 33.367 31.823 0.121 0.000 0.996 411 V HN 0.672 nan 8.190 nan 0.000 0.426 412 V N 6.655 126.668 119.914 0.165 0.000 2.326 412 V HA 0.459 4.580 4.120 0.001 0.000 0.281 412 V C 0.010 176.203 176.094 0.164 0.000 1.015 412 V CA -0.398 62.032 62.300 0.217 0.000 0.823 412 V CB 1.556 33.479 31.823 0.167 0.000 1.009 412 V HN 0.686 nan 8.190 nan 0.000 0.436 413 I N 4.185 124.858 120.570 0.172 0.000 2.322 413 I HA 0.163 4.333 4.170 0.001 0.000 0.292 413 I C 0.723 176.947 176.117 0.178 0.000 1.060 413 I CA 0.085 61.444 61.300 0.098 0.000 1.309 413 I CB 0.860 38.912 38.000 0.086 0.000 1.415 413 I HN 0.682 nan 8.210 nan 0.000 0.492 414 C N 3.371 122.780 119.300 0.182 0.000 3.065 414 C HA 0.186 4.646 4.460 0.001 0.000 0.285 414 C C 0.919 175.993 174.990 0.140 0.000 1.257 414 C CA 0.211 59.321 59.018 0.154 0.000 1.691 414 C CB -0.264 27.574 27.740 0.162 0.000 2.089 414 C HN 0.735 nan 8.230 nan 0.000 0.630 415 T N 1.396 116.106 114.554 0.258 0.000 2.916 415 T HA 0.199 4.550 4.350 0.001 0.000 0.298 415 T C 0.094 174.968 174.700 0.291 0.000 1.031 415 T CA -0.214 62.020 62.100 0.222 0.000 0.993 415 T CB 1.420 70.476 68.868 0.313 0.000 1.045 415 T HN 0.319 nan 8.240 nan 0.000 0.454 416 E N 1.730 121.943 120.200 0.022 0.000 2.330 416 E HA -0.013 4.338 4.350 0.001 0.000 0.210 416 E C -0.818 175.746 176.600 -0.059 0.000 1.256 416 E CA -0.592 55.828 56.400 0.033 0.000 1.346 416 E CB -0.280 29.391 29.700 -0.048 0.000 1.308 416 E HN 0.629 nan 8.360 nan 0.000 0.441 417 W N 1.646 122.884 121.300 -0.103 0.000 2.343 417 W HA -0.006 4.654 4.660 0.000 0.000 0.337 417 W C 1.144 177.456 176.519 -0.345 0.000 1.320 417 W CA -0.173 56.948 57.345 -0.374 0.000 1.290 417 W CB 0.539 29.501 29.460 -0.830 0.000 1.206 417 W HN 0.116 nan 8.180 nan 0.000 0.565 418 D N 2.755 123.175 120.400 0.033 0.000 2.182 418 D HA -0.236 4.404 4.640 0.001 0.000 0.201 418 D C 2.211 178.519 176.300 0.015 0.000 0.986 418 D CA 1.956 55.971 54.000 0.026 0.000 0.847 418 D CB -0.229 40.592 40.800 0.035 0.000 0.942 418 D HN 0.561 nan 8.370 nan 0.000 0.467 419 M N -1.457 118.103 119.600 -0.067 0.000 2.358 419 M HA -0.066 4.414 4.480 0.001 0.000 0.264 419 M C 1.460 177.805 176.300 0.076 0.000 1.064 419 M CA 1.125 56.397 55.300 -0.047 0.000 1.093 419 M CB -0.449 32.082 32.600 -0.115 0.000 1.401 419 M HN -0.214 nan 8.290 nan 0.000 0.440 420 F N 2.587 122.623 119.950 0.142 0.000 2.293 420 F HA -0.026 4.502 4.527 0.001 0.000 0.300 420 F C 2.355 178.272 175.800 0.195 0.000 1.086 420 F CA 1.140 59.222 58.000 0.137 0.000 1.375 420 F CB -0.891 38.219 39.000 0.183 0.000 1.045 420 F HN 0.350 nan 8.300 nan 0.000 0.516 421 K N -0.167 120.429 120.400 0.326 0.000 2.439 421 K HA -0.045 4.276 4.320 0.001 0.000 0.197 421 K C 0.869 177.614 176.600 0.242 0.000 1.041 421 K CA 1.070 57.512 56.287 0.257 0.000 0.970 421 K CB -0.198 32.391 32.500 0.149 0.000 0.773 421 K HN 0.113 nan 8.250 nan 0.000 0.479 422 E N 1.176 121.493 120.200 0.194 0.000 2.472 422 E HA 0.138 4.488 4.350 0.001 0.000 0.196 422 E C 0.599 177.270 176.600 0.118 0.000 1.033 422 E CA -0.039 56.445 56.400 0.140 0.000 0.886 422 E CB 0.057 29.812 29.700 0.091 0.000 0.944 422 E HN 0.314 nan 8.360 nan 0.000 0.492 423 L N 1.631 122.892 121.223 0.063 0.000 2.479 423 L HA 0.005 4.345 4.340 0.001 0.000 0.270 423 L C 0.849 177.665 176.870 -0.090 0.000 1.236 423 L CA -0.010 54.749 54.840 -0.135 0.000 0.823 423 L CB 0.175 41.895 42.059 -0.566 0.000 1.098 423 L HN -0.142 nan 8.230 nan 0.000 0.500 424 D N 0.015 120.456 120.400 0.068 0.000 2.483 424 D HA 0.057 4.697 4.640 0.001 0.000 0.220 424 D C 0.563 176.907 176.300 0.073 0.000 1.173 424 D CA 0.113 54.173 54.000 0.100 0.000 0.964 424 D CB 0.170 41.011 40.800 0.069 0.000 1.046 424 D HN 0.272 nan 8.370 nan 0.000 0.517 425 Y N 1.222 121.640 120.300 0.196 0.000 2.439 425 Y HA -0.088 4.462 4.550 0.001 0.000 0.292 425 Y C 2.171 178.285 175.900 0.357 0.000 1.130 425 Y CA 0.569 58.819 58.100 0.251 0.000 1.254 425 Y CB 0.163 38.697 38.460 0.124 0.000 1.000 425 Y HN 0.347 nan 8.280 nan 0.000 0.554 426 E N 1.142 121.548 120.200 0.343 0.000 2.038 426 E HA -0.237 4.113 4.350 0.001 0.000 0.195 426 E C 2.320 179.036 176.600 0.193 0.000 1.000 426 E CA 1.519 58.058 56.400 0.231 0.000 0.803 426 E CB -0.184 29.596 29.700 0.133 0.000 0.750 426 E HN 0.292 nan 8.360 nan 0.000 0.448 427 R N 0.129 120.709 120.500 0.132 0.000 2.083 427 R HA -0.136 4.205 4.340 0.001 0.000 0.237 427 R C 2.496 178.870 176.300 0.124 0.000 1.137 427 R CA 1.840 57.977 56.100 0.062 0.000 0.951 427 R CB -0.504 29.764 30.300 -0.054 0.000 0.851 427 R HN 0.317 nan 8.270 nan 0.000 0.434 428 I N 0.095 120.802 120.570 0.229 0.000 2.208 428 I HA -0.339 3.831 4.170 0.001 0.000 0.245 428 I C 2.719 179.004 176.117 0.280 0.000 1.097 428 I CA 1.579 63.044 61.300 0.276 0.000 1.363 428 I CB -0.605 37.581 38.000 0.311 0.000 1.051 428 I HN 0.419 nan 8.210 nan 0.000 0.413 429 H N 1.965 121.167 119.070 0.221 0.000 2.319 429 H HA -0.199 4.358 4.556 0.000 0.000 0.299 429 H C 2.190 177.455 175.328 -0.105 0.000 1.092 429 H CA 1.840 57.827 56.048 -0.102 0.000 1.302 429 H CB 0.112 29.635 29.762 -0.399 0.000 1.373 429 H HN 0.242 nan 8.280 nan 0.000 0.497 430 K N 0.408 120.745 120.400 -0.104 0.000 2.127 430 K HA -0.166 4.154 4.320 0.001 0.000 0.208 430 K C 1.974 178.473 176.600 -0.168 0.000 1.047 430 K CA 1.698 57.894 56.287 -0.152 0.000 0.927 430 K CB 0.018 32.490 32.500 -0.046 0.000 0.716 430 K HN 0.229 nan 8.250 nan 0.000 0.450 431 K N -0.328 120.011 120.400 -0.102 0.000 2.372 431 K HA 0.196 4.516 4.320 0.001 0.000 0.200 431 K C 0.142 176.689 176.600 -0.088 0.000 1.022 431 K CA -0.194 56.045 56.287 -0.079 0.000 1.125 431 K CB 0.420 32.900 32.500 -0.034 0.000 0.855 431 K HN 0.064 nan 8.250 nan 0.000 0.524 432 M N 1.129 120.652 119.600 -0.129 0.000 2.359 432 M HA 0.265 4.746 4.480 0.001 0.000 0.322 432 M C -0.178 176.014 176.300 -0.182 0.000 1.166 432 M CA -0.664 54.568 55.300 -0.114 0.000 1.067 432 M CB 1.124 33.703 32.600 -0.035 0.000 1.523 432 M HN -0.067 nan 8.290 nan 0.000 0.467 433 L N 2.549 123.652 121.223 -0.200 0.000 2.417 433 L HA 0.237 4.577 4.340 0.001 0.000 0.268 433 L C 0.005 176.780 176.870 -0.158 0.000 1.158 433 L CA -0.331 54.367 54.840 -0.237 0.000 0.819 433 L CB 0.260 42.045 42.059 -0.456 0.000 1.112 433 L HN 0.473 nan 8.230 nan 0.000 0.458 434 K N 3.077 123.412 120.400 -0.108 0.000 2.221 434 K HA 0.495 4.815 4.320 0.001 0.000 0.258 434 K C -2.217 174.401 176.600 0.031 0.000 0.944 434 K CA -1.754 54.491 56.287 -0.070 0.000 0.823 434 K CB 1.022 33.465 32.500 -0.096 0.000 1.113 434 K HN 0.379 nan 8.250 nan 0.000 0.431 435 P HA 0.219 nan 4.420 nan 0.000 0.271 435 P C -0.997 176.210 177.300 -0.154 0.000 1.220 435 P CA -0.443 62.586 63.100 -0.117 0.000 0.768 435 P CB 0.742 32.330 31.700 -0.187 0.000 0.848 436 A N 3.664 126.362 122.820 -0.203 0.000 2.252 436 A HA 0.555 4.876 4.320 0.001 0.000 0.309 436 A C -0.557 177.003 177.584 -0.040 0.000 1.285 436 A CA -0.551 51.480 52.037 -0.011 0.000 0.900 436 A CB -0.259 18.748 19.000 0.012 0.000 1.157 436 A HN 0.426 nan 8.150 nan 0.000 0.536 437 F N 1.580 121.625 119.950 0.159 0.000 2.425 437 F HA 0.600 5.127 4.527 -0.000 0.000 0.331 437 F C 0.287 176.060 175.800 -0.045 0.000 1.085 437 F CA -0.543 57.444 58.000 -0.022 0.000 1.028 437 F CB 1.646 40.554 39.000 -0.154 0.000 1.177 437 F HN 0.339 nan 8.300 nan 0.000 0.487 438 I N 2.930 123.442 120.570 -0.097 0.000 2.406 438 I HA 0.294 4.464 4.170 0.001 0.000 0.290 438 I C -1.234 174.688 176.117 -0.325 0.000 0.999 438 I CA -0.483 60.714 61.300 -0.172 0.000 1.124 438 I CB 1.308 39.103 38.000 -0.340 0.000 1.289 438 I HN 0.366 nan 8.210 nan 0.000 0.441 439 F N 4.141 124.130 119.950 0.064 0.000 2.325 439 F HA 0.238 4.765 4.527 0.000 0.000 0.369 439 F C 0.263 176.197 175.800 0.223 0.000 1.095 439 F CA -0.739 57.318 58.000 0.095 0.000 1.082 439 F CB 0.729 39.675 39.000 -0.089 0.000 1.289 439 F HN 0.354 nan 8.300 nan 0.000 0.462 440 D N 2.690 123.271 120.400 0.302 0.000 2.441 440 D HA 0.196 4.836 4.640 0.001 0.000 0.221 440 D C 1.094 177.513 176.300 0.199 0.000 1.156 440 D CA -0.178 53.944 54.000 0.204 0.000 0.896 440 D CB 1.262 42.102 40.800 0.066 0.000 1.028 440 D HN 0.674 nan 8.370 nan 0.000 0.509 441 G N 3.334 112.213 108.800 0.132 0.000 3.026 441 G HA2 -0.063 3.898 3.960 0.001 0.000 0.208 441 G HA3 -0.063 3.898 3.960 0.001 0.000 0.208 441 G C 1.045 175.802 174.900 -0.239 0.000 1.169 441 G CA -0.146 44.721 45.100 -0.388 0.000 0.788 441 G HN 0.335 nan 8.290 nan 0.000 0.533 442 R N -0.343 120.118 120.500 -0.066 0.000 2.549 442 R HA 0.181 4.522 4.340 0.001 0.000 0.361 442 R C 0.410 176.699 176.300 -0.018 0.000 0.969 442 R CA -0.571 55.503 56.100 -0.043 0.000 1.158 442 R CB 0.289 30.593 30.300 0.006 0.000 1.456 442 R HN 0.099 nan 8.270 nan 0.000 0.540 443 R N 0.145 120.640 120.500 -0.008 0.000 3.525 443 R HA -0.122 4.218 4.340 0.001 0.000 0.276 443 R C 0.764 177.070 176.300 0.009 0.000 1.116 443 R CA 0.650 56.749 56.100 -0.003 0.000 0.745 443 R CB -2.827 27.464 30.300 -0.015 0.000 1.185 443 R HN 0.142 nan 8.270 nan 0.000 0.454 444 V N -0.100 119.833 119.914 0.033 0.000 3.608 444 V HA 0.092 4.212 4.120 0.001 0.000 0.269 444 V C 1.605 177.727 176.094 0.046 0.000 1.245 444 V CA 0.929 63.262 62.300 0.056 0.000 1.138 444 V CB 0.113 32.007 31.823 0.118 0.000 0.841 444 V HN 0.365 nan 8.190 nan 0.000 0.451 445 L N -0.614 120.614 121.223 0.007 0.000 2.818 445 L HA 0.267 4.607 4.340 0.001 0.000 0.243 445 L C 1.419 178.259 176.870 -0.050 0.000 1.185 445 L CA -0.131 54.685 54.840 -0.041 0.000 0.988 445 L CB 0.047 42.029 42.059 -0.128 0.000 1.292 445 L HN 0.188 nan 8.230 nan 0.000 0.519 446 D N 1.428 121.813 120.400 -0.024 0.000 2.149 446 D HA -0.159 4.482 4.640 0.001 0.000 0.198 446 D C 2.112 178.398 176.300 -0.024 0.000 0.990 446 D CA 1.596 55.582 54.000 -0.024 0.000 0.839 446 D CB 0.025 40.818 40.800 -0.011 0.000 0.948 446 D HN 0.354 nan 8.370 nan 0.000 0.460 447 G N -0.419 108.372 108.800 -0.015 0.000 2.848 447 G HA2 -0.024 3.937 3.960 0.001 0.000 0.208 447 G HA3 -0.024 3.937 3.960 0.001 0.000 0.208 447 G C 1.274 176.163 174.900 -0.018 0.000 1.152 447 G CA -0.048 45.046 45.100 -0.010 0.000 0.789 447 G HN 0.266 nan 8.290 nan 0.000 0.531 448 L N -0.642 120.554 121.223 -0.044 0.000 2.640 448 L HA 0.200 4.540 4.340 0.001 0.000 0.230 448 L C 2.687 179.509 176.870 -0.081 0.000 1.123 448 L CA 0.417 55.218 54.840 -0.066 0.000 0.900 448 L CB -0.667 41.319 42.059 -0.121 0.000 1.146 448 L HN 0.405 nan 8.230 nan 0.000 0.484 449 H N 0.584 119.613 119.070 -0.068 0.000 2.265 449 H HA -0.239 4.317 4.556 0.001 0.000 0.293 449 H C 1.966 177.264 175.328 -0.050 0.000 1.089 449 H CA 2.614 58.622 56.048 -0.066 0.000 1.244 449 H CB -0.651 29.083 29.762 -0.046 0.000 1.355 449 H HN 0.333 nan 8.280 nan 0.000 0.485 450 N N 0.116 118.796 118.700 -0.033 0.000 2.166 450 N HA -0.117 4.623 4.740 0.001 0.000 0.186 450 N C 1.995 177.492 175.510 -0.020 0.000 1.019 450 N CA 1.271 54.307 53.050 -0.024 0.000 0.856 450 N CB -0.415 38.063 38.487 -0.016 0.000 0.993 450 N HN 0.873 nan 8.380 nan 0.000 0.426 451 E N 0.790 120.980 120.200 -0.018 0.000 2.106 451 E HA -0.071 4.279 4.350 0.001 0.000 0.192 451 E C 1.896 178.501 176.600 0.009 0.000 0.984 451 E CA 0.505 56.903 56.400 -0.003 0.000 0.806 451 E CB 0.007 29.711 29.700 0.007 0.000 0.750 451 E HN 0.264 nan 8.360 nan 0.000 0.458 452 L N 0.528 121.745 121.223 -0.011 0.000 2.083 452 L HA -0.203 4.138 4.340 0.001 0.000 0.209 452 L C 2.730 179.653 176.870 0.087 0.000 1.083 452 L CA 1.250 56.119 54.840 0.048 0.000 0.752 452 L CB -0.393 41.580 42.059 -0.144 0.000 0.899 452 L HN 0.205 nan 8.230 nan 0.000 0.433 453 Q N -0.628 119.174 119.800 0.004 0.000 2.050 453 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 453 Q C 2.234 178.202 176.000 -0.054 0.000 0.980 453 Q CA 2.046 57.836 55.803 -0.022 0.000 0.840 453 Q CB -0.292 28.427 28.738 -0.031 0.000 0.898 453 Q HN 0.438 nan 8.270 nan 0.000 0.424 454 T N 1.478 116.006 114.554 -0.044 0.000 2.665 454 T HA -0.175 4.175 4.350 0.001 0.000 0.268 454 T C 1.849 176.487 174.700 -0.103 0.000 1.035 454 T CA 1.252 63.318 62.100 -0.057 0.000 1.151 454 T CB -0.295 68.553 68.868 -0.032 0.000 0.862 454 T HN 0.203 nan 8.240 nan 0.000 0.438 455 I N 0.336 120.840 120.570 -0.111 0.000 2.335 455 I HA -0.104 4.067 4.170 0.001 0.000 0.251 455 I C 2.041 177.805 176.117 -0.589 0.000 1.129 455 I CA 1.452 62.600 61.300 -0.253 0.000 1.402 455 I CB -0.234 37.678 38.000 -0.145 0.000 1.069 455 I HN 0.551 nan 8.210 nan 0.000 0.424 456 G N -0.777 107.744 108.800 -0.465 0.000 2.234 456 G HA2 -0.164 3.796 3.960 0.001 0.000 0.153 456 G HA3 -0.164 3.796 3.960 0.001 0.000 0.153 456 G C 0.133 174.799 174.900 -0.390 0.000 1.013 456 G CA -0.764 44.057 45.100 -0.464 0.000 0.712 456 G HN 0.130 nan 8.290 nan 0.000 0.491 457 F N 1.512 121.310 119.950 -0.255 0.000 2.410 457 F HA 0.494 5.021 4.527 0.000 0.000 0.334 457 F C 1.232 176.894 175.800 -0.229 0.000 1.134 457 F CA 0.104 57.990 58.000 -0.190 0.000 1.227 457 F CB 0.754 39.660 39.000 -0.157 0.000 1.194 457 F HN -0.045 nan 8.300 nan 0.000 0.571 458 Q N 2.866 122.604 119.800 -0.104 0.000 2.360 458 Q HA 0.347 4.688 4.340 0.001 0.000 0.254 458 Q C -0.969 174.945 176.000 -0.142 0.000 0.975 458 Q CA -0.769 54.918 55.803 -0.194 0.000 0.912 458 Q CB 1.802 30.274 28.738 -0.443 0.000 1.212 458 Q HN 0.459 nan 8.270 nan 0.000 0.452 459 I N 2.072 122.574 120.570 -0.112 0.000 2.336 459 I HA 0.242 4.412 4.170 0.001 0.000 0.292 459 I C -0.819 175.216 176.117 -0.138 0.000 0.991 459 I CA 0.065 61.270 61.300 -0.158 0.000 1.227 459 I CB 0.874 38.782 38.000 -0.153 0.000 1.366 459 I HN 0.432 nan 8.210 nan 0.000 0.466 460 E N 5.047 125.130 120.200 -0.194 0.000 2.272 460 E HA 0.465 4.815 4.350 0.001 0.000 0.269 460 E C -1.006 175.634 176.600 0.067 0.000 0.877 460 E CA -0.750 55.610 56.400 -0.066 0.000 0.755 460 E CB 2.322 31.969 29.700 -0.088 0.000 1.192 460 E HN 0.679 nan 8.360 nan 0.000 0.422 461 T N 1.247 115.868 114.554 0.112 0.000 2.778 461 T HA 0.519 4.870 4.350 0.001 0.000 0.293 461 T C -0.896 173.888 174.700 0.141 0.000 1.144 461 T CA -0.574 61.613 62.100 0.144 0.000 1.010 461 T CB 1.014 69.917 68.868 0.058 0.000 1.325 461 T HN 0.345 nan 8.240 nan 0.000 0.515 462 I N 1.916 122.535 120.570 0.082 0.000 2.371 462 I HA 0.429 4.599 4.170 0.001 0.000 0.290 462 I C 1.353 177.481 176.117 0.018 0.000 1.028 462 I CA 0.736 62.054 61.300 0.031 0.000 1.345 462 I CB 1.038 38.992 38.000 -0.075 0.000 1.407 462 I HN 1.060 nan 8.210 nan 0.000 0.501 463 G N 4.927 113.742 108.800 0.025 0.000 2.137 463 G HA2 -0.254 3.706 3.960 0.001 0.000 0.237 463 G HA3 -0.254 3.706 3.960 0.001 0.000 0.237 463 G C -0.044 174.869 174.900 0.021 0.000 1.002 463 G CA 0.128 45.239 45.100 0.018 0.000 0.702 463 G HN 0.688 nan 8.290 nan 0.000 0.515 464 K N -1.081 119.336 120.400 0.030 0.000 2.600 464 K HA 0.573 4.893 4.320 0.001 0.000 0.262 464 K C -0.482 176.137 176.600 0.032 0.000 0.935 464 K CA 0.038 56.340 56.287 0.025 0.000 0.866 464 K CB 0.702 33.212 32.500 0.016 0.000 1.354 464 K HN 0.772 nan 8.250 nan 0.000 0.419 465 K N 2.337 122.754 120.400 0.028 0.000 2.201 465 K HA 0.684 5.004 4.320 0.001 0.000 0.278 465 K C 0.222 176.831 176.600 0.015 0.000 1.027 465 K CA 0.191 56.494 56.287 0.027 0.000 0.909 465 K CB 0.903 33.421 32.500 0.030 0.000 1.062 465 K HN 0.693 nan 8.250 nan 0.000 0.465 466 V N 0.000 119.919 119.914 0.008 0.000 2.409 466 V HA 0.000 4.120 4.120 0.001 0.000 0.244 466 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 466 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556