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 2ppl_1_A DATA FIRST_RESID 17 DATA SEQUENCE MKEVcYEDLG cFSDTEPWGG TAIRPLKILP WSPEKIGTRF LLYTNENPNN DATA SEQUENCE FQILLLSDPS TIEASNFQMD RKTRFIIHGF IDKGDESWVT DMcKKLFEVE DATA SEQUENCE EVNcICVDWK KGSQATYTQA ANNVRVVGAQ VAQMLDILLT EYSYPPSKVH DATA SEQUENCE LIGHSLGAHV AGEAGSKTPG LSRITGLDPV EASFESTPEE VRLDPSDADF DATA SEQUENCE VDVIHTDAAP LIPFLGFGTN QQMGHLDFFP NGGESMPGcK KNALSQIVDL DATA SEQUENCE DGIWAGTRDF VAcNHLRSYK YYLESILNPD GFAAYPcTSY KSFESDKcFP DATA SEQUENCE cPDQGcPQMG HYADKFAGRX XXEQQKFFLN TGEASNFARW RYGVSITLSG DATA SEQUENCE RTATGQIKVA LFGNKGNTHQ YSIFRGILKP GSTHSYEFDA KLDVGTIDKV DATA SEQUENCE KFLWNNNVIN PTLPKVGATK ITVQKGEEKT VYNFcSEDTV REDTLLTLTP DATA SEQUENCE cP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.309 176.300 0.014 0.000 1.140 17 M CA 0.000 55.310 55.300 0.017 0.000 0.988 17 M CB 0.000 32.611 32.600 0.018 0.000 1.302 18 K N 0.613 121.025 120.400 0.019 0.000 2.395 18 K HA 0.684 5.003 4.320 -0.002 0.000 0.247 18 K C -1.434 175.171 176.600 0.007 0.000 0.973 18 K CA -0.706 55.588 56.287 0.012 0.000 0.828 18 K CB 2.447 34.956 32.500 0.015 0.000 1.272 18 K HN 0.258 nan 8.250 nan 0.000 0.439 19 E N 1.550 121.744 120.200 -0.010 0.000 2.343 19 E HA 0.397 4.746 4.350 -0.002 0.000 0.278 19 E C -2.025 174.542 176.600 -0.055 0.000 0.910 19 E CA -0.774 55.607 56.400 -0.030 0.000 0.757 19 E CB 2.385 32.059 29.700 -0.043 0.000 1.218 19 E HN 0.257 nan 8.360 nan 0.000 0.435 20 V N 4.104 123.967 119.914 -0.084 0.000 2.588 20 V HA 0.538 4.657 4.120 -0.002 0.000 0.304 20 V C -1.154 174.740 176.094 -0.332 0.000 1.042 20 V CA -0.429 61.751 62.300 -0.201 0.000 0.877 20 V CB 1.429 33.128 31.823 -0.206 0.000 0.996 20 V HN 0.901 nan 8.190 nan 0.000 0.425 21 c N 6.407 124.768 118.600 -0.399 0.000 2.417 21 c HA 0.770 5.338 4.570 -0.002 0.000 0.324 21 c C -1.157 172.710 174.090 -0.373 0.000 1.240 21 c CA -0.949 55.191 56.329 -0.314 0.000 1.632 21 c CB 0.852 43.274 42.510 -0.147 0.000 2.241 21 c HN 0.785 nan 8.230 nan 0.000 0.499 22 Y N 0.398 120.788 120.300 0.150 0.000 2.391 22 Y HA 0.391 4.939 4.550 -0.003 0.000 0.341 22 Y C 0.297 176.250 175.900 0.087 0.000 0.965 22 Y CA -1.126 57.045 58.100 0.119 0.000 1.067 22 Y CB 0.743 39.290 38.460 0.145 0.000 1.199 22 Y HN 0.740 nan 8.280 nan 0.000 0.450 23 E N 3.498 123.830 120.200 0.219 0.000 2.820 23 E HA -0.177 4.171 4.350 -0.002 0.000 0.251 23 E C -0.248 176.422 176.600 0.118 0.000 0.944 23 E CA 1.202 57.677 56.400 0.125 0.000 0.955 23 E CB 0.035 29.791 29.700 0.094 0.000 0.904 23 E HN 0.783 nan 8.360 nan 0.000 0.513 24 D N 2.291 122.738 120.400 0.079 0.000 2.792 24 D HA -0.232 4.407 4.640 -0.002 0.000 0.192 24 D C 0.758 177.104 176.300 0.077 0.000 1.007 24 D CA 1.451 55.488 54.000 0.061 0.000 1.020 24 D CB -0.848 39.984 40.800 0.053 0.000 1.089 24 D HN 0.520 nan 8.370 nan 0.000 0.438 25 L N -0.548 120.753 121.223 0.130 0.000 2.672 25 L HA 0.392 4.731 4.340 -0.002 0.000 0.236 25 L C 1.540 178.440 176.870 0.050 0.000 1.092 25 L CA 0.696 55.645 54.840 0.181 0.000 0.887 25 L CB 0.477 42.759 42.059 0.372 0.000 1.168 25 L HN 0.282 nan 8.230 nan 0.000 0.502 26 G N -0.070 108.718 108.800 -0.020 0.000 2.587 26 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.212 26 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.212 26 G C -0.639 174.062 174.900 -0.332 0.000 1.327 26 G CA -0.492 44.484 45.100 -0.206 0.000 0.898 26 G HN 0.105 nan 8.290 nan 0.000 0.551 27 c N -0.800 117.501 118.600 -0.498 0.000 2.454 27 c HA 0.880 5.449 4.570 -0.002 0.000 0.336 27 c C -0.523 173.106 174.090 -0.769 0.000 1.189 27 c CA -0.489 55.572 56.329 -0.446 0.000 1.877 27 c CB 0.720 43.085 42.510 -0.242 0.000 2.348 27 c HN 0.571 nan 8.230 nan 0.000 0.508 28 F N 1.425 121.240 119.950 -0.226 0.000 2.539 28 F HA 0.502 5.027 4.527 -0.003 0.000 0.328 28 F C 0.490 176.157 175.800 -0.222 0.000 1.148 28 F CA -0.287 57.548 58.000 -0.275 0.000 0.940 28 F CB 1.439 40.281 39.000 -0.263 0.000 1.194 28 F HN 0.625 nan 8.300 nan 0.000 0.438 29 S N -0.179 115.475 115.700 -0.077 0.000 2.638 29 S HA 0.443 4.911 4.470 -0.002 0.000 0.298 29 S C -0.097 174.523 174.600 0.034 0.000 1.111 29 S CA -0.813 57.382 58.200 -0.008 0.000 1.027 29 S CB 1.606 64.819 63.200 0.023 0.000 1.064 29 S HN 0.593 nan 8.310 nan 0.000 0.525 30 D N 0.509 120.950 120.400 0.069 0.000 2.538 30 D HA 0.130 4.768 4.640 -0.002 0.000 0.234 30 D C 0.810 177.197 176.300 0.144 0.000 1.191 30 D CA -0.297 53.764 54.000 0.102 0.000 0.828 30 D CB -0.805 40.031 40.800 0.059 0.000 0.981 30 D HN 0.613 nan 8.370 nan 0.000 0.490 31 T N -3.069 111.612 114.554 0.212 0.000 2.862 31 T HA 0.336 4.685 4.350 -0.002 0.000 0.276 31 T C 0.388 175.188 174.700 0.167 0.000 0.974 31 T CA -0.916 61.285 62.100 0.168 0.000 0.966 31 T CB 1.281 70.235 68.868 0.143 0.000 1.072 31 T HN 0.033 nan 8.240 nan 0.000 0.538 32 E N 2.068 122.284 120.200 0.027 0.000 2.413 32 E HA 0.132 4.481 4.350 -0.002 0.000 0.263 32 E C -1.466 174.983 176.600 -0.252 0.000 1.015 32 E CA -1.581 54.754 56.400 -0.108 0.000 0.916 32 E CB 0.386 30.029 29.700 -0.096 0.000 0.947 32 E HN 0.532 nan 8.360 nan 0.000 0.440 33 P HA -0.028 nan 4.420 nan 0.000 0.257 33 P C -0.002 176.986 177.300 -0.521 0.000 1.281 33 P CA 0.318 63.086 63.100 -0.554 0.000 0.826 33 P CB 0.056 31.379 31.700 -0.630 0.000 1.237 34 W N 1.144 122.402 121.300 -0.069 0.000 2.476 34 W HA 0.268 4.926 4.660 -0.004 0.000 0.281 34 W C 1.165 177.624 176.519 -0.101 0.000 1.230 34 W CA 0.722 58.015 57.345 -0.087 0.000 1.287 34 W CB -0.233 29.203 29.460 -0.041 0.000 1.108 34 W HN 0.013 nan 8.180 nan 0.000 0.567 35 G N -2.121 106.741 108.800 0.103 0.000 2.698 35 G HA2 0.440 4.399 3.960 -0.002 0.000 0.293 35 G HA3 0.440 4.399 3.960 -0.002 0.000 0.293 35 G C 0.208 175.112 174.900 0.007 0.000 1.437 35 G CA -0.227 44.896 45.100 0.039 0.000 0.852 35 G HN 0.447 nan 8.290 nan 0.000 0.499 36 G N -0.629 108.164 108.800 -0.012 0.000 2.143 36 G HA2 0.061 4.020 3.960 -0.002 0.000 0.248 36 G HA3 0.061 4.020 3.960 -0.002 0.000 0.248 36 G C 0.580 175.458 174.900 -0.037 0.000 0.991 36 G CA 1.274 46.364 45.100 -0.018 0.000 0.689 36 G HN 2.052 nan 8.290 nan 0.000 0.522 37 T N -3.640 110.880 114.554 -0.056 0.000 2.937 37 T HA 0.823 5.172 4.350 -0.002 0.000 0.283 37 T C 1.664 176.326 174.700 -0.064 0.000 1.012 37 T CA 0.355 62.413 62.100 -0.070 0.000 0.997 37 T CB 1.744 70.550 68.868 -0.104 0.000 1.136 37 T HN 1.309 nan 8.240 nan 0.000 0.551 38 A N 0.389 123.172 122.820 -0.062 0.000 1.908 38 A HA 0.041 4.359 4.320 -0.002 0.000 0.218 38 A C 2.223 179.770 177.584 -0.063 0.000 1.181 38 A CA 1.455 53.459 52.037 -0.054 0.000 0.627 38 A CB -1.140 17.832 19.000 -0.047 0.000 0.818 38 A HN 0.842 nan 8.150 nan 0.000 0.445 39 I N -1.794 118.728 120.570 -0.080 0.000 2.439 39 I HA -0.084 4.085 4.170 -0.002 0.000 0.251 39 I C 0.997 177.048 176.117 -0.111 0.000 1.139 39 I CA 0.851 62.094 61.300 -0.095 0.000 1.438 39 I CB -0.018 37.914 38.000 -0.113 0.000 1.085 39 I HN 0.121 nan 8.210 nan 0.000 0.427 40 R N 0.650 121.082 120.500 -0.113 0.000 2.651 40 R HA 0.200 4.538 4.340 -0.002 0.000 0.282 40 R C -1.900 174.356 176.300 -0.072 0.000 1.565 40 R CA -1.231 54.802 56.100 -0.112 0.000 1.661 40 R CB 0.715 30.924 30.300 -0.151 0.000 1.189 40 R HN 0.029 nan 8.270 nan 0.000 0.621 41 P HA -0.165 nan 4.420 nan 0.000 0.218 41 P C 0.151 177.435 177.300 -0.026 0.000 1.149 41 P CA 0.981 64.059 63.100 -0.038 0.000 0.817 41 P CB 0.418 32.098 31.700 -0.033 0.000 0.785 42 L N 0.675 121.883 121.223 -0.026 0.000 2.367 42 L HA 0.161 4.500 4.340 -0.002 0.000 0.275 42 L C 0.937 177.804 176.870 -0.005 0.000 1.129 42 L CA -0.341 54.490 54.840 -0.014 0.000 0.839 42 L CB 0.251 42.300 42.059 -0.017 0.000 1.133 42 L HN -0.192 nan 8.230 nan 0.000 0.453 43 K N 5.510 125.915 120.400 0.008 0.000 2.292 43 K HA 0.479 4.798 4.320 -0.002 0.000 0.290 43 K C -0.740 175.874 176.600 0.024 0.000 1.083 43 K CA 0.042 56.343 56.287 0.024 0.000 0.918 43 K CB 0.611 33.128 32.500 0.028 0.000 1.089 43 K HN 0.456 nan 8.250 nan 0.000 0.473 44 I N 4.309 124.893 120.570 0.023 0.000 2.498 44 I HA 0.296 4.464 4.170 -0.002 0.000 0.290 44 I C -0.454 175.670 176.117 0.012 0.000 1.032 44 I CA -0.916 60.390 61.300 0.010 0.000 1.073 44 I CB 1.741 39.723 38.000 -0.030 0.000 1.251 44 I HN 0.299 nan 8.210 nan 0.000 0.426 45 L N 7.192 128.431 121.223 0.027 0.000 2.325 45 L HA 0.512 4.850 4.340 -0.002 0.000 0.279 45 L C -2.143 174.741 176.870 0.023 0.000 1.054 45 L CA -1.793 53.064 54.840 0.029 0.000 0.804 45 L CB 1.120 43.216 42.059 0.060 0.000 1.200 45 L HN 0.282 nan 8.230 nan 0.000 0.436 46 P HA -0.032 nan 4.420 nan 0.000 0.272 46 P C -0.815 176.583 177.300 0.163 0.000 1.223 46 P CA -0.406 62.650 63.100 -0.074 0.000 0.784 46 P CB 0.470 31.994 31.700 -0.293 0.000 0.923 47 W N 1.159 122.432 121.300 -0.046 0.000 2.079 47 W HA 0.092 4.751 4.660 -0.003 0.000 0.354 47 W C 1.160 177.572 176.519 -0.179 0.000 1.302 47 W CA -0.371 56.948 57.345 -0.043 0.000 1.281 47 W CB -0.670 28.765 29.460 -0.043 0.000 1.165 47 W HN 0.355 nan 8.180 nan 0.000 0.603 48 S N 1.318 116.986 115.700 -0.053 0.000 2.593 48 S HA 0.147 4.616 4.470 -0.002 0.000 0.269 48 S C -1.659 172.677 174.600 -0.440 0.000 1.334 48 S CA -0.891 56.936 58.200 -0.622 0.000 1.015 48 S CB 1.161 64.163 63.200 -0.330 0.000 0.912 48 S HN 0.176 nan 8.310 nan 0.000 0.541 49 P HA -0.144 nan 4.420 nan 0.000 0.216 49 P C 1.093 178.315 177.300 -0.130 0.000 1.154 49 P CA 1.430 64.381 63.100 -0.248 0.000 0.865 49 P CB -0.002 31.576 31.700 -0.203 0.000 0.789 50 E N -0.525 119.589 120.200 -0.143 0.000 2.077 50 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 50 E C 1.955 178.508 176.600 -0.078 0.000 0.989 50 E CA 1.244 57.592 56.400 -0.086 0.000 0.800 50 E CB -0.670 28.981 29.700 -0.081 0.000 0.746 50 E HN 0.229 nan 8.360 nan 0.000 0.452 51 K N 0.076 120.411 120.400 -0.109 0.000 2.155 51 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 51 K C 1.823 178.448 176.600 0.042 0.000 1.052 51 K CA 0.792 57.002 56.287 -0.129 0.000 0.948 51 K CB 0.014 32.318 32.500 -0.328 0.000 0.728 51 K HN 0.092 nan 8.250 nan 0.000 0.448 52 I N -0.059 120.578 120.570 0.112 0.000 2.480 52 I HA -0.022 4.146 4.170 -0.002 0.000 0.251 52 I C 0.988 177.183 176.117 0.131 0.000 1.124 52 I CA 0.647 62.072 61.300 0.209 0.000 1.444 52 I CB -0.143 37.964 38.000 0.178 0.000 1.098 52 I HN 0.369 nan 8.210 nan 0.000 0.428 53 G N 2.684 111.516 108.800 0.054 0.000 2.350 53 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.298 53 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.298 53 G C 0.168 175.086 174.900 0.030 0.000 1.037 53 G CA 0.236 45.354 45.100 0.031 0.000 1.074 53 G HN 0.298 nan 8.290 nan 0.000 0.511 54 T N 0.483 115.049 114.554 0.020 0.000 2.888 54 T HA 0.456 4.804 4.350 -0.002 0.000 0.301 54 T C 0.860 175.487 174.700 -0.122 0.000 1.001 54 T CA 0.233 62.301 62.100 -0.053 0.000 1.147 54 T CB 0.808 69.610 68.868 -0.110 0.000 0.931 54 T HN 0.585 nan 8.240 nan 0.000 0.541 55 R N 1.580 121.949 120.500 -0.219 0.000 2.670 55 R HA 0.515 4.853 4.340 -0.002 0.000 0.289 55 R C -1.199 174.877 176.300 -0.373 0.000 0.965 55 R CA -0.665 55.315 56.100 -0.200 0.000 0.899 55 R CB 1.449 31.640 30.300 -0.181 0.000 1.173 55 R HN 0.484 nan 8.270 nan 0.000 0.456 56 F N 3.332 123.243 119.950 -0.064 0.000 2.332 56 F HA 0.364 4.890 4.527 -0.001 0.000 0.368 56 F C -0.225 175.484 175.800 -0.151 0.000 1.110 56 F CA -0.664 57.301 58.000 -0.057 0.000 1.087 56 F CB 0.907 39.909 39.000 0.002 0.000 1.235 56 F HN 0.111 nan 8.300 nan 0.000 0.470 57 L N 5.409 126.578 121.223 -0.090 0.000 2.276 57 L HA 0.441 4.779 4.340 -0.002 0.000 0.286 57 L C -0.583 176.171 176.870 -0.192 0.000 1.024 57 L CA -0.838 53.840 54.840 -0.270 0.000 0.826 57 L CB 1.252 43.002 42.059 -0.515 0.000 1.211 57 L HN 0.454 nan 8.230 nan 0.000 0.422 58 L N 4.294 125.415 121.223 -0.170 0.000 2.276 58 L HA 0.441 4.780 4.340 -0.002 0.000 0.286 58 L C -1.089 175.628 176.870 -0.256 0.000 1.061 58 L CA 0.310 55.083 54.840 -0.111 0.000 0.807 58 L CB 0.450 42.501 42.059 -0.014 0.000 1.177 58 L HN 0.253 nan 8.230 nan 0.000 0.429 59 Y N 2.676 123.058 120.300 0.136 0.000 2.393 59 Y HA 0.700 5.248 4.550 -0.003 0.000 0.341 59 Y C 0.533 176.574 175.900 0.236 0.000 0.988 59 Y CA -0.559 57.667 58.100 0.210 0.000 1.078 59 Y CB 2.108 40.758 38.460 0.316 0.000 1.203 59 Y HN 0.717 nan 8.280 nan 0.000 0.453 60 T N -2.527 112.108 114.554 0.135 0.000 2.888 60 T HA 0.318 4.666 4.350 -0.002 0.000 0.288 60 T C 0.370 174.549 174.700 -0.868 0.000 1.063 60 T CA -0.919 61.066 62.100 -0.193 0.000 1.010 60 T CB 1.251 70.029 68.868 -0.149 0.000 1.214 60 T HN 0.516 nan 8.240 nan 0.000 0.533 61 N N 0.425 118.548 118.700 -0.963 0.000 2.137 61 N HA -0.097 4.642 4.740 -0.002 0.000 0.190 61 N C 1.428 176.640 175.510 -0.498 0.000 1.017 61 N CA 1.541 54.031 53.050 -0.934 0.000 0.859 61 N CB -0.269 37.960 38.487 -0.430 0.000 1.002 61 N HN 0.694 nan 8.380 nan 0.000 0.428 62 E N -0.442 119.569 120.200 -0.315 0.000 2.230 62 E HA -0.005 4.343 4.350 -0.002 0.000 0.192 62 E C -0.093 176.425 176.600 -0.137 0.000 0.987 62 E CA 0.555 56.848 56.400 -0.178 0.000 0.841 62 E CB -0.112 29.514 29.700 -0.122 0.000 0.783 62 E HN 0.652 nan 8.360 nan 0.000 0.481 63 N N -0.317 118.299 118.700 -0.139 0.000 2.886 63 N HA 0.161 4.899 4.740 -0.002 0.000 0.285 63 N C -2.262 173.268 175.510 0.035 0.000 1.706 63 N CA -1.285 51.734 53.050 -0.051 0.000 0.904 63 N CB 1.174 39.639 38.487 -0.036 0.000 1.224 63 N HN -0.161 nan 8.380 nan 0.000 0.488 64 P HA 0.006 nan 4.420 nan 0.000 0.227 64 P C 0.056 177.542 177.300 0.310 0.000 1.161 64 P CA 0.856 64.062 63.100 0.177 0.000 0.788 64 P CB 0.431 32.168 31.700 0.061 0.000 0.822 65 N N -0.989 117.842 118.700 0.218 0.000 2.463 65 N HA 0.057 4.795 4.740 -0.002 0.000 0.183 65 N C 0.336 176.005 175.510 0.266 0.000 1.064 65 N CA 0.400 53.555 53.050 0.174 0.000 0.879 65 N CB 0.048 38.580 38.487 0.076 0.000 1.148 65 N HN 0.117 nan 8.380 nan 0.000 0.451 66 N N 1.096 119.916 118.700 0.201 0.000 2.342 66 N HA 0.198 4.937 4.740 -0.002 0.000 0.293 66 N C -0.696 174.748 175.510 -0.110 0.000 1.026 66 N CA -0.481 52.576 53.050 0.011 0.000 0.857 66 N CB 1.657 40.065 38.487 -0.132 0.000 1.256 66 N HN 0.001 nan 8.380 nan 0.000 0.484 67 F N -0.068 119.750 119.950 -0.219 0.000 2.406 67 F HA 0.419 4.944 4.527 -0.003 0.000 0.327 67 F C 0.306 175.937 175.800 -0.282 0.000 1.153 67 F CA -0.687 56.958 58.000 -0.590 0.000 1.218 67 F CB 0.466 39.028 39.000 -0.730 0.000 1.215 67 F HN 0.207 nan 8.300 nan 0.000 0.570 68 Q N 2.278 122.093 119.800 0.026 0.000 2.316 68 Q HA 0.519 4.857 4.340 -0.002 0.000 0.264 68 Q C -0.869 175.208 176.000 0.129 0.000 0.987 68 Q CA -0.741 55.104 55.803 0.071 0.000 0.852 68 Q CB 2.480 31.215 28.738 -0.006 0.000 1.287 68 Q HN 0.659 nan 8.270 nan 0.000 0.448 69 I N 3.462 124.131 120.570 0.165 0.000 2.441 69 I HA 0.123 4.292 4.170 -0.002 0.000 0.287 69 I C -0.409 175.732 176.117 0.041 0.000 1.049 69 I CA -0.112 61.242 61.300 0.091 0.000 1.381 69 I CB 0.386 38.449 38.000 0.105 0.000 1.409 69 I HN 0.333 nan 8.210 nan 0.000 0.523 70 L N 7.375 128.621 121.223 0.038 0.000 2.307 70 L HA 0.527 4.865 4.340 -0.002 0.000 0.284 70 L C -0.581 176.306 176.870 0.029 0.000 1.023 70 L CA -0.563 54.272 54.840 -0.008 0.000 0.810 70 L CB 1.172 43.184 42.059 -0.078 0.000 1.231 70 L HN 0.429 nan 8.230 nan 0.000 0.423 71 L N 3.723 124.941 121.223 -0.008 0.000 2.305 71 L HA 0.221 4.560 4.340 -0.002 0.000 0.284 71 L C 0.818 177.669 176.870 -0.032 0.000 1.013 71 L CA -0.787 54.064 54.840 0.017 0.000 0.819 71 L CB 1.898 43.972 42.059 0.025 0.000 1.227 71 L HN 0.545 nan 8.230 nan 0.000 0.417 72 L N 2.257 123.466 121.223 -0.024 0.000 2.043 72 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 72 L C 2.621 179.485 176.870 -0.010 0.000 1.075 72 L CA 2.182 56.996 54.840 -0.044 0.000 0.752 72 L CB -0.776 41.289 42.059 0.011 0.000 0.891 72 L HN 0.873 nan 8.230 nan 0.000 0.432 73 S N -2.157 113.551 115.700 0.013 0.000 2.474 73 S HA -0.089 4.379 4.470 -0.002 0.000 0.235 73 S C 0.806 175.411 174.600 0.008 0.000 0.997 73 S CA 0.734 58.943 58.200 0.014 0.000 0.949 73 S CB -0.161 63.052 63.200 0.021 0.000 0.766 73 S HN 0.454 nan 8.310 nan 0.000 0.517 74 D N 1.006 121.409 120.400 0.004 0.000 2.429 74 D HA 0.423 5.061 4.640 -0.002 0.000 0.255 74 D C -2.480 173.825 176.300 0.008 0.000 1.257 74 D CA -2.227 51.777 54.000 0.007 0.000 0.890 74 D CB 1.428 42.234 40.800 0.010 0.000 1.267 74 D HN -0.080 nan 8.370 nan 0.000 0.521 75 P HA -0.132 nan 4.420 nan 0.000 0.221 75 P C 1.282 178.661 177.300 0.132 0.000 1.145 75 P CA 0.910 64.046 63.100 0.059 0.000 0.795 75 P CB 0.167 31.905 31.700 0.063 0.000 0.775 76 S N -1.589 114.166 115.700 0.092 0.000 2.507 76 S HA -0.122 4.346 4.470 -0.002 0.000 0.235 76 S C 1.780 176.416 174.600 0.059 0.000 0.988 76 S CA 1.452 59.722 58.200 0.116 0.000 0.944 76 S CB -1.881 61.356 63.200 0.063 0.000 0.762 76 S HN 0.291 nan 8.310 nan 0.000 0.526 77 T N 0.970 115.532 114.554 0.013 0.000 2.881 77 T HA 0.020 4.368 4.350 -0.002 0.000 0.270 77 T C 1.686 176.338 174.700 -0.080 0.000 1.068 77 T CA 1.109 63.196 62.100 -0.022 0.000 1.131 77 T CB -0.821 68.033 68.868 -0.022 0.000 0.871 77 T HN 0.487 nan 8.240 nan 0.000 0.479 78 I N 1.310 121.782 120.570 -0.164 0.000 2.142 78 I HA -0.107 4.061 4.170 -0.002 0.000 0.240 78 I C 2.911 178.842 176.117 -0.309 0.000 1.078 78 I CA 1.740 62.804 61.300 -0.394 0.000 1.343 78 I CB -0.439 37.066 38.000 -0.825 0.000 1.046 78 I HN 0.246 nan 8.210 nan 0.000 0.405 79 E N 1.578 121.684 120.200 -0.157 0.000 2.085 79 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 79 E C 2.080 178.684 176.600 0.006 0.000 0.994 79 E CA 1.801 58.207 56.400 0.010 0.000 0.801 79 E CB -0.213 29.614 29.700 0.213 0.000 0.743 79 E HN 0.420 nan 8.360 nan 0.000 0.453 80 A N 0.389 123.210 122.820 0.002 0.000 2.015 80 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 80 A C 1.610 179.190 177.584 -0.007 0.000 1.163 80 A CA 1.082 53.121 52.037 0.003 0.000 0.646 80 A CB -0.758 18.244 19.000 0.004 0.000 0.806 80 A HN 0.409 nan 8.150 nan 0.000 0.448 81 S N -0.529 115.159 115.700 -0.020 0.000 2.641 81 S HA 0.173 4.642 4.470 -0.002 0.000 0.261 81 S C 0.570 175.174 174.600 0.008 0.000 1.257 81 S CA -0.197 57.998 58.200 -0.008 0.000 0.983 81 S CB 0.196 63.390 63.200 -0.009 0.000 0.990 81 S HN 0.310 nan 8.310 nan 0.000 0.572 82 N N -0.279 118.424 118.700 0.006 0.000 2.521 82 N HA 0.117 4.855 4.740 -0.002 0.000 0.188 82 N C -0.323 175.187 175.510 0.000 0.000 1.146 82 N CA -0.052 52.993 53.050 -0.008 0.000 0.893 82 N CB -0.801 37.663 38.487 -0.039 0.000 0.975 82 N HN 0.641 nan 8.380 nan 0.000 0.451 83 F N 2.512 122.385 119.950 -0.128 0.000 2.593 83 F HA -0.077 4.446 4.527 -0.006 0.000 0.393 83 F C 0.430 176.144 175.800 -0.144 0.000 1.037 83 F CA 0.141 58.040 58.000 -0.169 0.000 1.195 83 F CB 0.458 39.297 39.000 -0.269 0.000 1.034 83 F HN -0.054 nan 8.300 nan 0.000 0.552 84 Q N 7.759 127.275 119.800 -0.473 0.000 2.314 84 Q HA 0.186 4.525 4.340 -0.002 0.000 0.259 84 Q C 0.676 176.554 176.000 -0.204 0.000 0.951 84 Q CA -0.544 55.123 55.803 -0.227 0.000 0.909 84 Q CB 1.780 30.417 28.738 -0.168 0.000 1.236 84 Q HN 0.753 nan 8.270 nan 0.000 0.444 85 M N 1.239 120.893 119.600 0.091 0.000 2.562 85 M HA -0.074 4.405 4.480 -0.002 0.000 0.257 85 M C 0.540 177.034 176.300 0.323 0.000 1.099 85 M CA 0.898 56.389 55.300 0.320 0.000 1.099 85 M CB -0.378 32.413 32.600 0.319 0.000 1.427 85 M HN 0.488 nan 8.290 nan 0.000 0.489 86 D N 0.011 120.504 120.400 0.155 0.000 2.424 86 D HA 0.107 4.746 4.640 -0.002 0.000 0.220 86 D C 0.319 176.671 176.300 0.086 0.000 1.150 86 D CA -0.061 54.008 54.000 0.115 0.000 0.831 86 D CB 0.293 41.137 40.800 0.072 0.000 0.981 86 D HN 0.196 nan 8.370 nan 0.000 0.500 87 R N 0.517 121.066 120.500 0.081 0.000 2.787 87 R HA 0.455 4.794 4.340 -0.002 0.000 0.271 87 R C 0.176 176.553 176.300 0.128 0.000 0.993 87 R CA -0.855 55.274 56.100 0.048 0.000 0.993 87 R CB 1.850 32.124 30.300 -0.042 0.000 1.155 87 R HN -0.098 nan 8.270 nan 0.000 0.486 88 K N 0.841 121.312 120.400 0.119 0.000 2.336 88 K HA 0.110 4.429 4.320 -0.002 0.000 0.262 88 K C -0.193 176.515 176.600 0.179 0.000 0.992 88 K CA 0.481 56.872 56.287 0.174 0.000 0.927 88 K CB 0.417 33.007 32.500 0.151 0.000 0.956 88 K HN 0.414 nan 8.250 nan 0.000 0.495 89 T N 2.141 116.861 114.554 0.277 0.000 2.848 89 T HA 0.344 4.692 4.350 -0.002 0.000 0.285 89 T C -0.717 174.145 174.700 0.270 0.000 0.995 89 T CA -0.906 61.327 62.100 0.222 0.000 0.970 89 T CB 1.000 70.062 68.868 0.323 0.000 0.976 89 T HN 0.402 nan 8.240 nan 0.000 0.441 90 R N 2.078 122.674 120.500 0.160 0.000 2.393 90 R HA 0.492 4.830 4.340 -0.002 0.000 0.315 90 R C -1.200 175.146 176.300 0.077 0.000 0.952 90 R CA -0.694 55.502 56.100 0.160 0.000 0.842 90 R CB 1.355 31.712 30.300 0.095 0.000 1.163 90 R HN 0.420 nan 8.270 nan 0.000 0.450 91 F N 3.175 123.146 119.950 0.034 0.000 2.404 91 F HA 0.421 4.945 4.527 -0.005 0.000 0.345 91 F C 0.594 176.362 175.800 -0.053 0.000 1.110 91 F CA -0.526 57.496 58.000 0.036 0.000 1.130 91 F CB 1.013 40.059 39.000 0.077 0.000 1.129 91 F HN 0.241 nan 8.300 nan 0.000 0.500 92 I N 5.415 126.038 120.570 0.089 0.000 2.382 92 I HA 0.388 4.557 4.170 -0.002 0.000 0.286 92 I C -0.817 175.299 176.117 -0.001 0.000 1.002 92 I CA -0.438 60.849 61.300 -0.021 0.000 1.135 92 I CB 1.423 39.331 38.000 -0.154 0.000 1.288 92 I HN 0.370 nan 8.210 nan 0.000 0.448 93 I N 5.801 126.407 120.570 0.058 0.000 2.382 93 I HA 0.259 4.427 4.170 -0.002 0.000 0.286 93 I C 0.027 176.282 176.117 0.230 0.000 1.002 93 I CA -0.740 60.617 61.300 0.094 0.000 1.135 93 I CB 1.130 39.152 38.000 0.037 0.000 1.288 93 I HN 0.615 nan 8.210 nan 0.000 0.448 94 H N 3.963 123.201 119.070 0.281 0.000 2.597 94 H HA 0.781 5.336 4.556 -0.002 0.000 0.370 94 H C 0.368 176.004 175.328 0.513 0.000 1.281 94 H CA -0.253 56.024 56.048 0.382 0.000 1.422 94 H CB 0.958 30.779 29.762 0.097 0.000 1.524 94 H HN 0.603 nan 8.280 nan 0.000 0.607 95 G N 0.325 109.531 108.800 0.676 0.000 3.259 95 G HA2 0.141 4.099 3.960 -0.002 0.000 0.193 95 G HA3 0.141 4.099 3.960 -0.002 0.000 0.193 95 G C -0.822 174.393 174.900 0.525 0.000 1.457 95 G CA -0.745 44.733 45.100 0.629 0.000 0.771 95 G HN 0.643 nan 8.290 nan 0.000 0.765 96 F N 1.580 121.749 119.950 0.364 0.000 2.623 96 F HA 0.425 4.950 4.527 -0.003 0.000 0.383 96 F C -0.082 175.806 175.800 0.146 0.000 1.077 96 F CA 0.213 58.177 58.000 -0.060 0.000 1.268 96 F CB 0.265 39.406 39.000 0.234 0.000 1.053 96 F HN 0.009 nan 8.300 nan 0.000 0.571 97 I N 5.669 125.781 120.570 -0.764 0.000 2.418 97 I HA 0.159 4.328 4.170 -0.002 0.000 0.287 97 I C -0.815 174.853 176.117 -0.748 0.000 1.008 97 I CA -0.840 60.192 61.300 -0.448 0.000 1.104 97 I CB 1.722 39.507 38.000 -0.359 0.000 1.264 97 I HN 0.513 nan 8.210 nan 0.000 0.438 98 D N 4.660 124.916 120.400 -0.239 0.000 2.304 98 D HA 0.282 4.921 4.640 -0.002 0.000 0.250 98 D C 1.339 177.594 176.300 -0.075 0.000 1.107 98 D CA 0.053 54.018 54.000 -0.059 0.000 0.885 98 D CB 1.481 42.410 40.800 0.215 0.000 1.192 98 D HN 0.570 nan 8.370 nan 0.000 0.436 99 K N 2.538 122.895 120.400 -0.071 0.000 2.189 99 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 99 K C 1.656 178.242 176.600 -0.025 0.000 1.046 99 K CA 1.868 58.121 56.287 -0.056 0.000 0.928 99 K CB -1.095 31.389 32.500 -0.026 0.000 0.720 99 K HN 0.589 nan 8.250 nan 0.000 0.458 100 G N -0.578 108.226 108.800 0.008 0.000 3.434 100 G HA2 0.349 4.307 3.960 -0.002 0.000 0.258 100 G HA3 0.349 4.307 3.960 -0.002 0.000 0.258 100 G C -0.239 174.685 174.900 0.040 0.000 1.128 100 G CA 0.691 45.802 45.100 0.019 0.000 0.792 100 G HN 0.463 nan 8.290 nan 0.000 0.539 101 D N -0.419 120.014 120.400 0.054 0.000 3.285 101 D HA 0.156 4.794 4.640 -0.002 0.000 0.273 101 D C 0.830 177.196 176.300 0.111 0.000 1.295 101 D CA -0.328 53.734 54.000 0.103 0.000 0.762 101 D CB 0.421 41.325 40.800 0.172 0.000 1.379 101 D HN 0.048 nan 8.370 nan 0.000 0.612 102 E N -0.787 119.419 120.200 0.010 0.000 2.358 102 E HA 0.111 4.459 4.350 -0.002 0.000 0.195 102 E C 0.953 177.466 176.600 -0.146 0.000 1.010 102 E CA 0.488 56.844 56.400 -0.073 0.000 0.856 102 E CB 0.382 30.013 29.700 -0.116 0.000 0.795 102 E HN 0.065 nan 8.360 nan 0.000 0.504 103 S N 0.722 116.365 115.700 -0.094 0.000 2.575 103 S HA 0.016 4.485 4.470 -0.002 0.000 0.237 103 S C 0.903 175.400 174.600 -0.172 0.000 0.975 103 S CA -0.598 57.506 58.200 -0.159 0.000 0.960 103 S CB -0.215 62.930 63.200 -0.092 0.000 0.822 103 S HN 0.492 nan 8.310 nan 0.000 0.472 104 W N 0.692 121.841 121.300 -0.250 0.000 2.374 104 W HA -0.094 4.564 4.660 -0.004 0.000 0.288 104 W C 0.870 177.182 176.519 -0.345 0.000 1.218 104 W CA 0.564 57.702 57.345 -0.345 0.000 1.245 104 W CB -1.061 27.966 29.460 -0.722 0.000 1.126 104 W HN 0.101 nan 8.180 nan 0.000 0.545 105 V N 2.818 122.062 119.914 -1.118 0.000 2.261 105 V HA -0.342 3.777 4.120 -0.002 0.000 0.246 105 V C 2.977 178.742 176.094 -0.549 0.000 1.047 105 V CA 3.567 65.217 62.300 -1.083 0.000 1.015 105 V CB -1.434 29.721 31.823 -1.113 0.000 0.642 105 V HN 0.409 nan 8.190 nan 0.000 0.446 106 T N -2.537 111.733 114.554 -0.475 0.000 2.821 106 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 106 T C 1.569 176.060 174.700 -0.348 0.000 1.046 106 T CA 1.440 63.250 62.100 -0.484 0.000 1.139 106 T CB -0.477 68.101 68.868 -0.483 0.000 0.871 106 T HN 0.380 nan 8.240 nan 0.000 0.454 107 D N 0.872 121.136 120.400 -0.227 0.000 2.149 107 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 107 D C 1.904 178.132 176.300 -0.120 0.000 0.990 107 D CA 1.054 54.983 54.000 -0.119 0.000 0.839 107 D CB -0.369 40.419 40.800 -0.019 0.000 0.948 107 D HN 0.441 nan 8.370 nan 0.000 0.460 108 M N -0.168 119.353 119.600 -0.132 0.000 2.132 108 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 108 M C 2.131 178.279 176.300 -0.253 0.000 1.065 108 M CA 1.224 56.465 55.300 -0.100 0.000 1.122 108 M CB -0.013 32.573 32.600 -0.023 0.000 1.365 108 M HN 0.040 nan 8.290 nan 0.000 0.411 109 c N 0.886 119.249 118.600 -0.394 0.000 2.393 109 c HA -0.195 4.373 4.570 -0.002 0.000 0.276 109 c C 2.539 176.053 174.090 -0.959 0.000 1.215 109 c CA 1.351 57.263 56.329 -0.695 0.000 1.743 109 c CB -1.107 41.011 42.510 -0.652 0.000 2.044 109 c HN 0.553 nan 8.230 nan 0.000 0.464 110 K N 0.341 120.423 120.400 -0.531 0.000 2.147 110 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 110 K C 2.074 178.580 176.600 -0.157 0.000 1.049 110 K CA 1.325 57.468 56.287 -0.240 0.000 0.936 110 K CB -0.140 32.325 32.500 -0.058 0.000 0.722 110 K HN 0.296 nan 8.250 nan 0.000 0.446 111 K N 1.042 121.343 120.400 -0.166 0.000 2.057 111 K HA -0.037 4.281 4.320 -0.002 0.000 0.206 111 K C 1.772 178.298 176.600 -0.123 0.000 1.050 111 K CA 0.989 57.223 56.287 -0.088 0.000 0.935 111 K CB -0.063 32.408 32.500 -0.048 0.000 0.715 111 K HN 0.033 nan 8.250 nan 0.000 0.439 112 L N -0.517 120.561 121.223 -0.241 0.000 2.093 112 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 112 L C 1.746 178.587 176.870 -0.048 0.000 1.085 112 L CA 0.795 55.511 54.840 -0.207 0.000 0.755 112 L CB -0.397 41.516 42.059 -0.244 0.000 0.904 112 L HN 0.117 nan 8.230 nan 0.000 0.435 113 F N 0.302 120.249 119.950 -0.005 0.000 2.333 113 F HA -0.158 4.367 4.527 -0.004 0.000 0.300 113 F C 2.429 178.236 175.800 0.013 0.000 1.083 113 F CA 0.675 58.678 58.000 0.005 0.000 1.395 113 F CB -0.824 38.176 39.000 0.001 0.000 1.056 113 F HN 0.174 nan 8.300 nan 0.000 0.529 114 E N -0.111 120.186 120.200 0.162 0.000 2.208 114 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 114 E C 2.043 178.705 176.600 0.102 0.000 0.988 114 E CA 1.455 57.922 56.400 0.112 0.000 0.828 114 E CB 0.034 29.780 29.700 0.075 0.000 0.763 114 E HN 0.414 nan 8.360 nan 0.000 0.478 115 V N -1.823 118.152 119.914 0.101 0.000 3.604 115 V HA 0.201 4.320 4.120 -0.002 0.000 0.277 115 V C 0.073 176.246 176.094 0.131 0.000 1.399 115 V CA -0.050 62.319 62.300 0.115 0.000 1.034 115 V CB 0.027 31.928 31.823 0.130 0.000 0.824 115 V HN 0.156 nan 8.190 nan 0.000 0.439 116 E N -0.578 119.705 120.200 0.139 0.000 2.401 116 E HA 0.483 4.832 4.350 -0.002 0.000 0.280 116 E C -1.564 175.135 176.600 0.166 0.000 1.039 116 E CA -0.887 55.600 56.400 0.145 0.000 0.814 116 E CB 1.210 31.005 29.700 0.157 0.000 1.275 116 E HN 0.284 nan 8.360 nan 0.000 0.448 117 E N 1.009 121.283 120.200 0.122 0.000 2.167 117 E HA 0.462 4.811 4.350 -0.002 0.000 0.284 117 E C -1.138 175.527 176.600 0.108 0.000 1.016 117 E CA -0.687 55.770 56.400 0.096 0.000 0.817 117 E CB 2.081 31.804 29.700 0.037 0.000 1.080 117 E HN 0.307 nan 8.360 nan 0.000 0.397 118 V N 3.570 123.575 119.914 0.151 0.000 3.120 118 V HA 0.243 4.361 4.120 -0.002 0.000 0.303 118 V C -1.670 174.496 176.094 0.120 0.000 1.238 118 V CA -0.966 61.417 62.300 0.139 0.000 1.008 118 V CB 2.472 34.406 31.823 0.185 0.000 1.064 118 V HN 0.624 nan 8.190 nan 0.000 0.434 119 N N 3.151 121.831 118.700 -0.034 0.000 2.422 119 N HA 0.322 5.061 4.740 -0.002 0.000 0.264 119 N C -0.767 174.753 175.510 0.017 0.000 1.063 119 N CA -0.030 52.957 53.050 -0.104 0.000 0.959 119 N CB 1.325 39.513 38.487 -0.498 0.000 1.087 119 N HN 0.681 nan 8.380 nan 0.000 0.483 120 c N 4.900 123.577 118.600 0.128 0.000 2.251 120 c HA 0.529 5.097 4.570 -0.002 0.000 0.323 120 c C 0.027 174.150 174.090 0.054 0.000 1.241 120 c CA -0.742 55.632 56.329 0.074 0.000 1.601 120 c CB -1.404 41.137 42.510 0.052 0.000 2.251 120 c HN 0.615 nan 8.230 nan 0.000 0.488 121 I N 6.328 126.818 120.570 -0.134 0.000 2.328 121 I HA 0.254 4.422 4.170 -0.002 0.000 0.287 121 I C 0.437 176.520 176.117 -0.057 0.000 1.012 121 I CA -0.125 61.065 61.300 -0.185 0.000 1.195 121 I CB 0.872 38.502 38.000 -0.618 0.000 1.350 121 I HN 0.626 nan 8.210 nan 0.000 0.464 122 C N 7.976 127.299 119.300 0.038 0.000 2.499 122 C HA 0.430 4.888 4.460 -0.002 0.000 0.386 122 C C 0.447 175.426 174.990 -0.018 0.000 1.293 122 C CA -0.304 58.721 59.018 0.011 0.000 1.884 122 C CB -0.183 27.589 27.740 0.054 0.000 2.509 122 C HN 0.555 nan 8.230 nan 0.000 0.566 123 V N 7.218 127.130 119.914 -0.003 0.000 2.334 123 V HA 0.242 4.361 4.120 -0.002 0.000 0.267 123 V C 0.083 176.187 176.094 0.017 0.000 1.040 123 V CA 0.054 62.288 62.300 -0.111 0.000 0.866 123 V CB 0.944 32.710 31.823 -0.095 0.000 1.019 123 V HN 0.902 nan 8.190 nan 0.000 0.468 124 D N 6.198 126.573 120.400 -0.041 0.000 2.396 124 D HA 0.202 4.841 4.640 -0.002 0.000 0.225 124 D C 0.265 176.673 176.300 0.180 0.000 1.121 124 D CA -0.694 53.367 54.000 0.103 0.000 0.853 124 D CB 0.630 41.392 40.800 -0.064 0.000 1.043 124 D HN 0.627 nan 8.370 nan 0.000 0.500 125 W N 4.537 125.900 121.300 0.106 0.000 2.357 125 W HA 0.345 5.004 4.660 -0.001 0.000 0.386 125 W C 0.411 177.036 176.519 0.176 0.000 0.889 125 W CA -0.704 56.661 57.345 0.033 0.000 2.425 125 W CB -0.694 28.704 29.460 -0.104 0.000 1.244 125 W HN 0.252 nan 8.180 nan 0.000 0.646 126 K N 1.756 122.166 120.400 0.017 0.000 2.059 126 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 126 K C 1.842 178.400 176.600 -0.070 0.000 1.050 126 K CA 2.529 58.717 56.287 -0.165 0.000 0.927 126 K CB 0.073 32.441 32.500 -0.219 0.000 0.714 126 K HN 0.056 nan 8.250 nan 0.000 0.447 127 K N -0.334 120.087 120.400 0.036 0.000 2.103 127 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 127 K C 2.193 178.952 176.600 0.266 0.000 1.048 127 K CA 1.401 57.766 56.287 0.128 0.000 0.930 127 K CB -0.248 32.322 32.500 0.117 0.000 0.716 127 K HN 0.315 nan 8.250 nan 0.000 0.444 128 G N 0.513 109.477 108.800 0.273 0.000 2.421 128 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 128 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 128 G C 1.473 176.470 174.900 0.161 0.000 1.143 128 G CA 0.959 46.273 45.100 0.358 0.000 0.784 128 G HN 0.403 nan 8.290 nan 0.000 0.541 129 S N -0.056 115.563 115.700 -0.136 0.000 2.496 129 S HA 0.058 4.527 4.470 -0.002 0.000 0.224 129 S C 1.280 175.941 174.600 0.101 0.000 0.996 129 S CA 0.249 58.323 58.200 -0.210 0.000 0.927 129 S CB 0.104 62.865 63.200 -0.731 0.000 0.774 129 S HN 0.240 nan 8.310 nan 0.000 0.524 130 Q N 2.004 121.839 119.800 0.060 0.000 3.179 130 Q HA 0.617 4.956 4.340 -0.002 0.000 0.328 130 Q C 0.104 176.221 176.000 0.195 0.000 1.336 130 Q CA 0.005 55.877 55.803 0.116 0.000 0.939 130 Q CB -0.349 28.433 28.738 0.073 0.000 1.658 130 Q HN 0.656 nan 8.270 nan 0.000 0.486 131 A N 0.181 123.087 122.820 0.143 0.000 2.443 131 A HA 0.724 5.043 4.320 -0.002 0.000 0.278 131 A C 0.167 177.812 177.584 0.102 0.000 1.252 131 A CA -0.543 51.512 52.037 0.030 0.000 0.816 131 A CB 0.456 19.154 19.000 -0.503 0.000 1.369 131 A HN 0.380 nan 8.150 nan 0.000 0.446 132 T N -2.205 112.375 114.554 0.043 0.000 2.791 132 T HA 0.052 4.401 4.350 -0.002 0.000 0.323 132 T C 0.873 175.544 174.700 -0.047 0.000 1.082 132 T CA 1.062 63.195 62.100 0.054 0.000 1.084 132 T CB -0.032 68.853 68.868 0.029 0.000 0.992 132 T HN 0.739 nan 8.240 nan 0.000 0.547 133 Y N 1.971 122.184 120.300 -0.145 0.000 2.145 133 Y HA -0.150 4.398 4.550 -0.002 0.000 0.286 133 Y C 2.888 178.585 175.900 -0.339 0.000 1.145 133 Y CA 2.595 60.460 58.100 -0.392 0.000 1.148 133 Y CB -0.997 37.240 38.460 -0.372 0.000 0.981 133 Y HN 0.915 nan 8.280 nan 0.000 0.507 134 T N -2.128 112.294 114.554 -0.219 0.000 2.951 134 T HA -0.171 4.177 4.350 -0.002 0.000 0.268 134 T C 1.718 176.236 174.700 -0.303 0.000 1.073 134 T CA 1.297 63.245 62.100 -0.253 0.000 1.134 134 T CB -0.392 68.421 68.868 -0.092 0.000 0.884 134 T HN 0.325 nan 8.240 nan 0.000 0.479 135 Q N 2.003 121.627 119.800 -0.293 0.000 2.046 135 Q HA 0.201 4.539 4.340 -0.002 0.000 0.200 135 Q C 2.485 178.205 176.000 -0.467 0.000 0.975 135 Q CA 1.835 57.406 55.803 -0.387 0.000 0.836 135 Q CB -1.025 27.442 28.738 -0.453 0.000 0.896 135 Q HN 0.610 nan 8.270 nan 0.000 0.428 136 A N 0.348 122.900 122.820 -0.447 0.000 1.940 136 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 136 A C 2.277 179.732 177.584 -0.215 0.000 1.176 136 A CA 2.017 53.880 52.037 -0.291 0.000 0.631 136 A CB -1.178 17.656 19.000 -0.277 0.000 0.814 136 A HN 0.524 nan 8.150 nan 0.000 0.446 137 A N -0.044 122.511 122.820 -0.441 0.000 1.930 137 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 137 A C 1.978 179.511 177.584 -0.084 0.000 1.175 137 A CA 1.527 53.418 52.037 -0.244 0.000 0.627 137 A CB -0.558 18.160 19.000 -0.470 0.000 0.815 137 A HN 0.610 nan 8.150 nan 0.000 0.443 138 N N 0.274 118.864 118.700 -0.184 0.000 2.270 138 N HA -0.112 4.627 4.740 -0.002 0.000 0.181 138 N C 0.936 176.339 175.510 -0.178 0.000 1.016 138 N CA 1.020 53.983 53.050 -0.146 0.000 0.870 138 N CB -0.337 38.058 38.487 -0.154 0.000 0.979 138 N HN 0.387 nan 8.380 nan 0.000 0.431 139 N N 1.139 119.717 118.700 -0.203 0.000 2.430 139 N HA -0.079 4.659 4.740 -0.002 0.000 0.186 139 N C 1.733 177.107 175.510 -0.226 0.000 1.032 139 N CA 0.262 53.200 53.050 -0.185 0.000 0.893 139 N CB -0.350 38.067 38.487 -0.116 0.000 0.957 139 N HN 0.041 nan 8.380 nan 0.000 0.442 140 V N 1.334 121.119 119.914 -0.215 0.000 2.469 140 V HA -0.223 3.896 4.120 -0.002 0.000 0.251 140 V C 2.313 178.261 176.094 -0.243 0.000 1.064 140 V CA 1.403 63.510 62.300 -0.322 0.000 1.066 140 V CB -0.285 31.484 31.823 -0.089 0.000 0.667 140 V HN 0.337 nan 8.190 nan 0.000 0.461 141 R N -0.553 119.838 120.500 -0.182 0.000 2.091 141 R HA -0.135 4.203 4.340 -0.002 0.000 0.238 141 R C 2.210 178.401 176.300 -0.182 0.000 1.136 141 R CA 1.637 57.646 56.100 -0.152 0.000 0.959 141 R CB -0.635 29.522 30.300 -0.238 0.000 0.856 141 R HN 0.444 nan 8.270 nan 0.000 0.437 142 V N 0.546 120.221 119.914 -0.399 0.000 2.379 142 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 142 V C 2.432 178.416 176.094 -0.184 0.000 1.044 142 V CA 1.311 63.401 62.300 -0.349 0.000 1.036 142 V CB -0.226 31.355 31.823 -0.403 0.000 0.664 142 V HN 0.077 nan 8.190 nan 0.000 0.453 143 V N 1.038 120.785 119.914 -0.279 0.000 2.358 143 V HA -0.136 3.982 4.120 -0.002 0.000 0.246 143 V C 2.647 178.598 176.094 -0.239 0.000 1.047 143 V CA 2.083 64.187 62.300 -0.327 0.000 1.035 143 V CB -1.423 29.974 31.823 -0.712 0.000 0.658 143 V HN 0.592 nan 8.190 nan 0.000 0.452 144 G N -0.151 108.513 108.800 -0.227 0.000 2.418 144 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 144 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 144 G C 1.797 176.677 174.900 -0.032 0.000 1.158 144 G CA 1.074 46.099 45.100 -0.125 0.000 0.771 144 G HN 0.599 nan 8.290 nan 0.000 0.545 145 A N 0.493 123.331 122.820 0.029 0.000 1.917 145 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 145 A C 2.349 179.979 177.584 0.077 0.000 1.182 145 A CA 2.124 54.221 52.037 0.099 0.000 0.633 145 A CB -0.475 18.683 19.000 0.263 0.000 0.819 145 A HN 0.485 nan 8.150 nan 0.000 0.448 146 Q N -0.733 119.114 119.800 0.078 0.000 2.079 146 Q HA -0.084 4.255 4.340 -0.002 0.000 0.200 146 Q C 2.146 178.268 176.000 0.202 0.000 0.974 146 Q CA 1.513 57.407 55.803 0.153 0.000 0.840 146 Q CB -0.328 28.531 28.738 0.201 0.000 0.898 146 Q HN 0.492 nan 8.270 nan 0.000 0.430 147 V N 1.071 121.085 119.914 0.166 0.000 2.343 147 V HA -0.289 3.829 4.120 -0.002 0.000 0.247 147 V C 2.277 178.316 176.094 -0.091 0.000 1.051 147 V CA 1.815 64.167 62.300 0.086 0.000 1.036 147 V CB -0.996 30.788 31.823 -0.065 0.000 0.654 147 V HN 0.407 nan 8.190 nan 0.000 0.451 148 A N -0.821 121.966 122.820 -0.056 0.000 1.908 148 A HA -0.331 3.988 4.320 -0.002 0.000 0.218 148 A C 2.265 179.826 177.584 -0.039 0.000 1.181 148 A CA 2.217 54.223 52.037 -0.052 0.000 0.627 148 A CB -0.610 18.380 19.000 -0.016 0.000 0.818 148 A HN 0.594 nan 8.150 nan 0.000 0.445 149 Q N -1.545 118.244 119.800 -0.018 0.000 2.096 149 Q HA -0.252 4.086 4.340 -0.002 0.000 0.204 149 Q C 2.041 177.995 176.000 -0.076 0.000 0.982 149 Q CA 2.068 57.855 55.803 -0.025 0.000 0.850 149 Q CB -0.207 28.532 28.738 0.002 0.000 0.901 149 Q HN 0.592 nan 8.270 nan 0.000 0.422 150 M N 0.311 119.819 119.600 -0.152 0.000 2.117 150 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 150 M C 1.726 177.972 176.300 -0.091 0.000 1.065 150 M CA 1.551 56.712 55.300 -0.232 0.000 1.114 150 M CB -0.234 32.085 32.600 -0.468 0.000 1.361 150 M HN 0.280 nan 8.290 nan 0.000 0.408 151 L N -0.723 120.458 121.223 -0.069 0.000 2.083 151 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 151 L C 2.065 178.959 176.870 0.040 0.000 1.083 151 L CA 1.628 56.475 54.840 0.011 0.000 0.752 151 L CB -1.031 41.010 42.059 -0.030 0.000 0.899 151 L HN 0.321 nan 8.230 nan 0.000 0.433 152 D N 0.440 120.845 120.400 0.008 0.000 2.117 152 D HA -0.154 4.484 4.640 -0.002 0.000 0.198 152 D C 2.229 178.545 176.300 0.028 0.000 0.982 152 D CA 0.982 54.994 54.000 0.020 0.000 0.828 152 D CB 0.082 40.884 40.800 0.005 0.000 0.967 152 D HN 0.193 nan 8.370 nan 0.000 0.464 153 I N -0.003 120.572 120.570 0.009 0.000 2.163 153 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 153 I C 2.254 178.431 176.117 0.100 0.000 1.085 153 I CA 0.749 62.064 61.300 0.025 0.000 1.347 153 I CB -0.153 37.839 38.000 -0.014 0.000 1.044 153 I HN 0.126 nan 8.210 nan 0.000 0.408 154 L N -0.319 120.958 121.223 0.090 0.000 2.046 154 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 154 L C 2.489 179.510 176.870 0.251 0.000 1.077 154 L CA 1.018 55.953 54.840 0.159 0.000 0.747 154 L CB -0.457 41.664 42.059 0.103 0.000 0.896 154 L HN 0.284 nan 8.230 nan 0.000 0.432 155 L N -0.476 120.856 121.223 0.181 0.000 2.005 155 L HA -0.183 4.155 4.340 -0.002 0.000 0.207 155 L C 2.674 179.601 176.870 0.096 0.000 1.072 155 L CA 2.563 57.489 54.840 0.145 0.000 0.744 155 L CB -0.782 41.335 42.059 0.096 0.000 0.895 155 L HN 0.428 nan 8.230 nan 0.000 0.433 156 T N -3.820 110.767 114.554 0.055 0.000 2.978 156 T HA -0.035 4.313 4.350 -0.002 0.000 0.262 156 T C 1.504 176.180 174.700 -0.039 0.000 1.063 156 T CA 1.044 63.150 62.100 0.010 0.000 1.140 156 T CB -0.411 68.455 68.868 -0.003 0.000 0.886 156 T HN 0.547 nan 8.240 nan 0.000 0.470 157 E N -0.350 119.807 120.200 -0.071 0.000 2.340 157 E HA 0.082 4.430 4.350 -0.002 0.000 0.194 157 E C 0.541 176.825 176.600 -0.526 0.000 0.996 157 E CA 0.500 56.719 56.400 -0.302 0.000 0.869 157 E CB 0.132 29.605 29.700 -0.379 0.000 0.835 157 E HN 0.630 nan 8.360 nan 0.000 0.493 158 Y N 0.148 120.460 120.300 0.021 0.000 2.563 158 Y HA 0.192 4.738 4.550 -0.006 0.000 0.250 158 Y C 0.423 176.393 175.900 0.118 0.000 1.126 158 Y CA -0.349 57.782 58.100 0.052 0.000 1.231 158 Y CB 0.938 39.403 38.460 0.009 0.000 1.288 158 Y HN -0.192 nan 8.280 nan 0.000 0.537 159 S N 0.385 116.195 115.700 0.184 0.000 3.581 159 S HA -0.320 4.149 4.470 -0.002 0.000 0.354 159 S C -0.523 174.206 174.600 0.215 0.000 1.059 159 S CA 0.725 59.017 58.200 0.153 0.000 1.060 159 S CB -2.097 61.166 63.200 0.105 0.000 0.908 159 S HN 0.571 nan 8.310 nan 0.000 0.475 160 Y N 2.793 123.183 120.300 0.149 0.000 2.417 160 Y HA 0.458 5.014 4.550 0.011 0.000 0.336 160 Y C -2.374 173.609 175.900 0.139 0.000 0.961 160 Y CA -2.283 55.918 58.100 0.167 0.000 1.215 160 Y CB 1.121 39.717 38.460 0.226 0.000 1.120 160 Y HN 0.047 nan 8.280 nan 0.000 0.499 161 P HA 0.168 nan 4.420 nan 0.000 0.278 161 P C -2.422 174.847 177.300 -0.052 0.000 1.238 161 P CA -1.813 61.248 63.100 -0.064 0.000 0.794 161 P CB 1.325 32.975 31.700 -0.083 0.000 0.955 162 P HA -0.117 nan 4.420 nan 0.000 0.231 162 P C 1.324 178.664 177.300 0.067 0.000 1.158 162 P CA 1.011 64.168 63.100 0.093 0.000 0.763 162 P CB -0.338 31.409 31.700 0.079 0.000 0.805 163 S N 0.153 115.861 115.700 0.015 0.000 2.442 163 S HA -0.081 4.387 4.470 -0.002 0.000 0.236 163 S C 1.647 176.249 174.600 0.003 0.000 1.007 163 S CA 0.765 58.970 58.200 0.008 0.000 0.965 163 S CB -0.811 62.379 63.200 -0.017 0.000 0.773 163 S HN 0.216 nan 8.310 nan 0.000 0.504 164 K N 0.761 121.136 120.400 -0.041 0.000 2.458 164 K HA 0.290 4.609 4.320 -0.002 0.000 0.194 164 K C -0.608 176.093 176.600 0.169 0.000 1.024 164 K CA -0.036 56.239 56.287 -0.020 0.000 1.108 164 K CB 0.456 32.781 32.500 -0.291 0.000 0.846 164 K HN 0.246 nan 8.250 nan 0.000 0.518 165 V N 0.583 120.624 119.914 0.212 0.000 2.628 165 V HA 0.223 4.341 4.120 -0.002 0.000 0.306 165 V C -0.738 175.553 176.094 0.328 0.000 1.045 165 V CA -1.005 61.496 62.300 0.335 0.000 0.905 165 V CB 1.722 33.778 31.823 0.387 0.000 0.997 165 V HN 0.223 nan 8.190 nan 0.000 0.436 166 H N 4.484 123.703 119.070 0.248 0.000 2.609 166 H HA 0.626 5.181 4.556 -0.002 0.000 0.344 166 H C -1.541 173.921 175.328 0.224 0.000 1.040 166 H CA -0.959 55.208 56.048 0.199 0.000 1.216 166 H CB 1.564 31.434 29.762 0.180 0.000 1.529 166 H HN 0.530 nan 8.280 nan 0.000 0.519 167 L N 7.135 128.501 121.223 0.238 0.000 2.272 167 L HA 0.382 4.721 4.340 -0.002 0.000 0.289 167 L C -0.347 176.460 176.870 -0.105 0.000 1.032 167 L CA -0.694 54.179 54.840 0.055 0.000 0.810 167 L CB 1.578 43.653 42.059 0.026 0.000 1.205 167 L HN 0.531 nan 8.230 nan 0.000 0.422 168 I N 2.755 123.202 120.570 -0.204 0.000 2.328 168 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 168 I C 0.479 176.569 176.117 -0.045 0.000 1.012 168 I CA -0.171 60.996 61.300 -0.221 0.000 1.195 168 I CB 1.616 39.386 38.000 -0.383 0.000 1.350 168 I HN 0.645 nan 8.210 nan 0.000 0.464 169 G N 4.916 113.706 108.800 -0.017 0.000 2.544 169 G HA2 0.318 4.277 3.960 -0.002 0.000 0.313 169 G HA3 0.318 4.277 3.960 -0.002 0.000 0.313 169 G C -1.354 173.599 174.900 0.089 0.000 1.316 169 G CA -0.328 44.800 45.100 0.046 0.000 0.944 169 G HN 0.643 nan 8.290 nan 0.000 0.489 170 H N 2.524 121.670 119.070 0.127 0.000 2.463 170 H HA 0.559 5.113 4.556 -0.003 0.000 0.332 170 H C 0.737 176.154 175.328 0.148 0.000 1.127 170 H CA 0.533 56.634 56.048 0.088 0.000 1.238 170 H CB 1.782 31.626 29.762 0.136 0.000 1.478 170 H HN 0.798 nan 8.280 nan 0.000 0.499 171 S N 2.500 117.887 115.700 -0.521 0.000 3.973 171 S HA -0.311 4.158 4.470 -0.002 0.000 0.627 171 S C 1.284 175.914 174.600 0.050 0.000 2.126 171 S CA 0.897 58.972 58.200 -0.208 0.000 4.069 171 S CB -1.138 62.002 63.200 -0.101 0.000 0.220 171 S HN 0.582 nan 8.310 nan 0.000 0.739 172 L N 2.875 124.293 121.223 0.324 0.000 2.127 172 L HA 0.146 4.484 4.340 -0.002 0.000 0.211 172 L C 2.599 179.571 176.870 0.170 0.000 1.089 172 L CA 2.910 57.915 54.840 0.274 0.000 0.757 172 L CB -1.602 40.780 42.059 0.538 0.000 0.899 172 L HN 0.783 nan 8.230 nan 0.000 0.434 173 G N -1.475 107.483 108.800 0.264 0.000 2.462 173 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.220 173 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.220 173 G C 1.650 176.519 174.900 -0.052 0.000 1.121 173 G CA 0.758 45.944 45.100 0.142 0.000 0.758 173 G HN 0.578 nan 8.290 nan 0.000 0.559 174 A N 0.385 123.111 122.820 -0.156 0.000 1.940 174 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 174 A C 2.139 179.514 177.584 -0.348 0.000 1.176 174 A CA 1.681 53.543 52.037 -0.292 0.000 0.631 174 A CB -0.554 18.179 19.000 -0.445 0.000 0.814 174 A HN 0.475 nan 8.150 nan 0.000 0.446 175 H N -1.265 117.657 119.070 -0.246 0.000 2.482 175 H HA 0.075 4.629 4.556 -0.003 0.000 0.286 175 H C 2.253 177.459 175.328 -0.203 0.000 1.017 175 H CA 1.184 57.054 56.048 -0.298 0.000 1.322 175 H CB -0.361 28.963 29.762 -0.731 0.000 1.426 175 H HN 0.301 nan 8.280 nan 0.000 0.546 176 V N 1.480 121.304 119.914 -0.149 0.000 2.261 176 V HA -0.256 3.862 4.120 -0.002 0.000 0.246 176 V C 2.849 178.853 176.094 -0.149 0.000 1.047 176 V CA 1.703 63.865 62.300 -0.230 0.000 1.015 176 V CB -1.006 30.561 31.823 -0.428 0.000 0.642 176 V HN 0.445 nan 8.190 nan 0.000 0.446 177 A N 0.530 123.276 122.820 -0.123 0.000 1.892 177 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 177 A C 2.450 180.006 177.584 -0.046 0.000 1.188 177 A CA 2.224 54.211 52.037 -0.082 0.000 0.631 177 A CB -1.438 17.524 19.000 -0.063 0.000 0.822 177 A HN 0.552 nan 8.150 nan 0.000 0.447 178 G N -0.528 108.254 108.800 -0.030 0.000 2.529 178 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 178 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 178 G C 1.453 176.376 174.900 0.039 0.000 1.177 178 G CA 1.104 46.217 45.100 0.021 0.000 0.773 178 G HN 0.544 nan 8.290 nan 0.000 0.573 179 E N 0.726 120.950 120.200 0.040 0.000 2.051 179 E HA -0.126 4.222 4.350 -0.002 0.000 0.192 179 E C 3.019 179.630 176.600 0.018 0.000 0.991 179 E CA 1.078 57.510 56.400 0.052 0.000 0.799 179 E CB -0.471 29.252 29.700 0.038 0.000 0.748 179 E HN 0.371 nan 8.360 nan 0.000 0.449 180 A N 1.148 123.952 122.820 -0.027 0.000 1.883 180 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 180 A C 2.497 180.067 177.584 -0.023 0.000 1.186 180 A CA 2.094 54.104 52.037 -0.046 0.000 0.624 180 A CB -1.133 17.804 19.000 -0.105 0.000 0.822 180 A HN 0.354 nan 8.150 nan 0.000 0.444 181 G N -0.094 108.701 108.800 -0.009 0.000 2.418 181 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.217 181 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.217 181 G C 1.939 176.856 174.900 0.028 0.000 1.158 181 G CA 1.768 46.876 45.100 0.014 0.000 0.771 181 G HN 0.924 nan 8.290 nan 0.000 0.545 182 S N 0.374 116.096 115.700 0.037 0.000 2.440 182 S HA -0.034 4.434 4.470 -0.002 0.000 0.238 182 S C 1.847 176.469 174.600 0.038 0.000 1.010 182 S CA 1.416 59.644 58.200 0.047 0.000 0.972 182 S CB -0.137 63.104 63.200 0.069 0.000 0.774 182 S HN 0.465 nan 8.310 nan 0.000 0.501 183 K N 0.700 121.116 120.400 0.027 0.000 2.358 183 K HA 0.169 4.487 4.320 -0.002 0.000 0.197 183 K C -0.426 176.182 176.600 0.012 0.000 1.025 183 K CA 0.173 56.471 56.287 0.018 0.000 1.104 183 K CB 0.651 33.159 32.500 0.013 0.000 0.855 183 K HN 0.243 nan 8.250 nan 0.000 0.531 184 T N 3.263 117.826 114.554 0.015 0.000 3.150 184 T HA 0.241 4.589 4.350 -0.002 0.000 0.383 184 T C -2.747 171.970 174.700 0.028 0.000 1.313 184 T CA -1.621 60.488 62.100 0.016 0.000 1.235 184 T CB 1.340 70.211 68.868 0.004 0.000 1.088 184 T HN -0.125 nan 8.240 nan 0.000 0.556 185 P HA 0.300 nan 4.420 nan 0.000 0.265 185 P C 1.136 178.457 177.300 0.036 0.000 1.193 185 P CA 0.841 63.960 63.100 0.032 0.000 0.765 185 P CB 0.386 32.102 31.700 0.026 0.000 0.823 186 G N 1.596 110.420 108.800 0.041 0.000 2.157 186 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.248 186 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.248 186 G C -0.065 174.865 174.900 0.052 0.000 0.979 186 G CA -0.249 44.876 45.100 0.041 0.000 0.650 186 G HN 0.611 nan 8.290 nan 0.000 0.529 187 L N 2.142 123.401 121.223 0.060 0.000 2.559 187 L HA 0.514 4.852 4.340 -0.002 0.000 0.274 187 L C 1.809 178.735 176.870 0.094 0.000 1.205 187 L CA 1.431 56.318 54.840 0.077 0.000 0.907 187 L CB 0.991 43.092 42.059 0.070 0.000 1.153 187 L HN 0.629 nan 8.230 nan 0.000 0.490 188 S N 5.312 121.074 115.700 0.105 0.000 2.377 188 S HA 0.059 4.527 4.470 -0.002 0.000 0.223 188 S C 0.949 175.635 174.600 0.144 0.000 1.030 188 S CA 0.476 58.737 58.200 0.101 0.000 0.970 188 S CB 0.043 63.286 63.200 0.071 0.000 0.830 188 S HN 0.757 nan 8.310 nan 0.000 0.473 189 R N -0.664 119.935 120.500 0.166 0.000 2.643 189 R HA 0.649 4.987 4.340 -0.002 0.000 0.269 189 R C -2.172 174.291 176.300 0.271 0.000 1.037 189 R CA -0.665 55.548 56.100 0.188 0.000 0.894 189 R CB 1.417 31.719 30.300 0.003 0.000 1.238 189 R HN 0.373 nan 8.270 nan 0.000 0.459 190 I N 2.097 122.788 120.570 0.202 0.000 2.533 190 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 190 I C -0.589 175.624 176.117 0.159 0.000 1.056 190 I CA -0.717 60.699 61.300 0.193 0.000 1.057 190 I CB 2.646 40.687 38.000 0.068 0.000 1.240 190 I HN 0.516 nan 8.210 nan 0.000 0.423 191 T N 4.117 118.805 114.554 0.223 0.000 2.771 191 T HA 0.461 4.809 4.350 -0.002 0.000 0.281 191 T C 0.222 174.910 174.700 -0.020 0.000 0.982 191 T CA -0.614 61.555 62.100 0.114 0.000 0.978 191 T CB 1.401 70.381 68.868 0.186 0.000 0.930 191 T HN 0.761 nan 8.240 nan 0.000 0.447 192 G N 2.982 111.740 108.800 -0.070 0.000 2.329 192 G HA2 0.567 4.525 3.960 -0.002 0.000 0.309 192 G HA3 0.567 4.525 3.960 -0.002 0.000 0.309 192 G C -0.489 174.325 174.900 -0.144 0.000 1.110 192 G CA -0.624 44.392 45.100 -0.139 0.000 0.923 192 G HN 0.709 nan 8.290 nan 0.000 0.430 193 L N 2.804 123.964 121.223 -0.105 0.000 2.264 193 L HA 0.240 4.578 4.340 -0.002 0.000 0.287 193 L C 0.166 176.981 176.870 -0.092 0.000 1.039 193 L CA -0.716 54.084 54.840 -0.066 0.000 0.829 193 L CB 1.169 43.236 42.059 0.014 0.000 1.211 193 L HN 0.611 nan 8.230 nan 0.000 0.427 194 D N 2.895 123.196 120.400 -0.165 0.000 2.886 194 D HA -0.133 4.506 4.640 -0.002 0.000 0.221 194 D C -2.295 173.952 176.300 -0.090 0.000 1.227 194 D CA 0.030 53.953 54.000 -0.128 0.000 0.746 194 D CB -0.022 40.770 40.800 -0.012 0.000 0.935 194 D HN 0.159 nan 8.370 nan 0.000 0.399 195 P HA 0.027 nan 4.420 nan 0.000 0.265 195 P C 0.014 177.325 177.300 0.019 0.000 1.193 195 P CA -0.455 62.500 63.100 -0.242 0.000 0.765 195 P CB 0.736 32.202 31.700 -0.391 0.000 0.823 196 V N 1.111 121.089 119.914 0.107 0.000 2.811 196 V HA 0.093 4.211 4.120 -0.002 0.000 0.302 196 V C 1.402 177.634 176.094 0.229 0.000 1.063 196 V CA 0.053 62.448 62.300 0.159 0.000 1.088 196 V CB 0.570 32.464 31.823 0.118 0.000 0.982 196 V HN 0.680 nan 8.190 nan 0.000 0.485 197 E N 3.417 123.674 120.200 0.095 0.000 2.042 197 E HA 0.100 4.448 4.350 -0.002 0.000 0.189 197 E C 1.207 177.864 176.600 0.095 0.000 0.974 197 E CA 0.663 57.126 56.400 0.105 0.000 0.806 197 E CB -0.063 29.665 29.700 0.048 0.000 0.769 197 E HN 1.075 nan 8.360 nan 0.000 0.451 198 A N 0.727 123.521 122.820 -0.043 0.000 2.553 198 A HA 0.094 4.412 4.320 -0.002 0.000 0.258 198 A C 0.596 178.259 177.584 0.132 0.000 1.069 198 A CA 0.851 52.837 52.037 -0.084 0.000 0.767 198 A CB -0.354 18.354 19.000 -0.487 0.000 0.997 198 A HN 0.441 nan 8.150 nan 0.000 0.512 199 S N 0.403 116.074 115.700 -0.048 0.000 3.018 199 S HA -0.200 4.268 4.470 -0.002 0.000 0.274 199 S C 0.424 174.603 174.600 -0.701 0.000 1.300 199 S CA 2.002 60.012 58.200 -0.317 0.000 1.179 199 S CB -1.860 61.116 63.200 -0.374 0.000 1.427 199 S HN 0.870 nan 8.310 nan 0.000 0.668 200 F N 0.453 120.316 119.950 -0.144 0.000 2.570 200 F HA 0.334 4.860 4.527 -0.002 0.000 0.290 200 F C 0.959 176.680 175.800 -0.130 0.000 0.910 200 F CA -0.195 57.655 58.000 -0.249 0.000 1.119 200 F CB 0.048 38.676 39.000 -0.621 0.000 0.922 200 F HN 0.140 nan 8.300 nan 0.000 0.703 201 E N 1.160 121.432 120.200 0.120 0.000 2.465 201 E HA 0.082 4.430 4.350 -0.002 0.000 0.260 201 E C 0.451 177.068 176.600 0.028 0.000 0.980 201 E CA 0.970 57.425 56.400 0.091 0.000 0.927 201 E CB 0.322 30.079 29.700 0.094 0.000 0.934 201 E HN 0.316 nan 8.360 nan 0.000 0.459 202 S N 1.014 116.730 115.700 0.028 0.000 2.929 202 S HA -0.219 4.250 4.470 -0.002 0.000 0.271 202 S C 0.324 174.901 174.600 -0.040 0.000 1.295 202 S CA 1.168 59.366 58.200 -0.003 0.000 1.277 202 S CB -2.023 61.173 63.200 -0.007 0.000 1.557 202 S HN 0.898 nan 8.310 nan 0.000 0.666 203 T N 0.281 114.800 114.554 -0.058 0.000 2.828 203 T HA 0.549 4.897 4.350 -0.002 0.000 0.290 203 T C -2.606 172.035 174.700 -0.098 0.000 1.019 203 T CA -1.675 60.357 62.100 -0.113 0.000 1.031 203 T CB 0.448 69.212 68.868 -0.173 0.000 1.001 203 T HN -0.026 nan 8.240 nan 0.000 0.531 204 P HA 0.213 nan 4.420 nan 0.000 0.269 204 P C 0.518 177.763 177.300 -0.091 0.000 1.215 204 P CA -0.258 62.767 63.100 -0.124 0.000 0.780 204 P CB 0.321 31.911 31.700 -0.182 0.000 0.898 205 E N 0.663 120.833 120.200 -0.049 0.000 2.187 205 E HA -0.251 4.098 4.350 -0.002 0.000 0.199 205 E C 1.561 178.165 176.600 0.008 0.000 1.004 205 E CA 1.470 57.864 56.400 -0.010 0.000 0.813 205 E CB -0.393 29.304 29.700 -0.005 0.000 0.736 205 E HN 0.581 nan 8.360 nan 0.000 0.468 206 E N -0.378 119.804 120.200 -0.030 0.000 2.160 206 E HA -0.163 4.185 4.350 -0.002 0.000 0.195 206 E C 1.718 178.370 176.600 0.088 0.000 0.991 206 E CA 1.134 57.546 56.400 0.019 0.000 0.810 206 E CB 0.169 29.815 29.700 -0.090 0.000 0.742 206 E HN 0.134 nan 8.360 nan 0.000 0.466 207 V N 0.862 120.745 119.914 -0.052 0.000 2.649 207 V HA -0.073 4.045 4.120 -0.002 0.000 0.248 207 V C 1.045 177.296 176.094 0.262 0.000 1.054 207 V CA 1.048 63.373 62.300 0.042 0.000 1.073 207 V CB -0.391 31.298 31.823 -0.224 0.000 0.699 207 V HN 0.224 nan 8.190 nan 0.000 0.463 208 R N -0.679 119.934 120.500 0.188 0.000 2.888 208 R HA 0.634 4.972 4.340 -0.002 0.000 0.264 208 R C -0.930 175.507 176.300 0.227 0.000 1.045 208 R CA -1.089 55.154 56.100 0.238 0.000 0.962 208 R CB 1.098 31.504 30.300 0.176 0.000 1.210 208 R HN -0.008 nan 8.270 nan 0.000 0.479 209 L N 1.753 123.176 121.223 0.332 0.000 2.525 209 L HA 0.150 4.489 4.340 -0.002 0.000 0.278 209 L C -0.917 175.997 176.870 0.073 0.000 1.218 209 L CA 1.279 56.194 54.840 0.125 0.000 0.878 209 L CB -0.014 42.046 42.059 0.002 0.000 1.127 209 L HN 0.937 nan 8.230 nan 0.000 0.492 210 D N 2.592 123.001 120.400 0.016 0.000 2.671 210 D HA 0.416 5.054 4.640 -0.002 0.000 0.273 210 D C -2.646 173.600 176.300 -0.089 0.000 1.264 210 D CA -1.139 52.846 54.000 -0.024 0.000 0.788 210 D CB 1.266 42.066 40.800 -0.001 0.000 1.324 210 D HN 0.186 nan 8.370 nan 0.000 0.424 211 P HA -0.094 nan 4.420 nan 0.000 0.222 211 P C 1.199 178.398 177.300 -0.168 0.000 1.147 211 P CA 1.330 64.186 63.100 -0.407 0.000 0.790 211 P CB 0.015 31.328 31.700 -0.645 0.000 0.780 212 S N -1.387 114.285 115.700 -0.046 0.000 2.515 212 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 212 S C 1.467 176.098 174.600 0.051 0.000 0.987 212 S CA 0.867 59.088 58.200 0.035 0.000 0.936 212 S CB -1.040 62.178 63.200 0.031 0.000 0.766 212 S HN 0.057 nan 8.310 nan 0.000 0.528 213 D N 2.035 122.454 120.400 0.033 0.000 2.310 213 D HA 0.333 4.972 4.640 -0.002 0.000 0.212 213 D C 0.811 177.150 176.300 0.064 0.000 0.965 213 D CA 1.086 55.112 54.000 0.043 0.000 0.879 213 D CB 0.142 40.961 40.800 0.031 0.000 0.921 213 D HN 0.638 nan 8.370 nan 0.000 0.510 214 A N -0.267 122.612 122.820 0.099 0.000 2.602 214 A HA 0.338 4.657 4.320 -0.002 0.000 0.290 214 A C -0.070 177.635 177.584 0.202 0.000 1.114 214 A CA -0.600 51.516 52.037 0.131 0.000 0.683 214 A CB 0.871 19.948 19.000 0.128 0.000 1.281 214 A HN -0.271 nan 8.150 nan 0.000 0.416 215 D N -0.510 119.991 120.400 0.167 0.000 2.149 215 D HA -0.005 4.633 4.640 -0.002 0.000 0.198 215 D C -0.106 176.293 176.300 0.165 0.000 0.990 215 D CA 2.386 56.473 54.000 0.145 0.000 0.839 215 D CB -0.002 40.852 40.800 0.090 0.000 0.948 215 D HN 0.321 nan 8.370 nan 0.000 0.460 216 F N 0.327 120.308 119.950 0.052 0.000 2.562 216 F HA 0.400 4.926 4.527 -0.002 0.000 0.319 216 F C -1.422 174.526 175.800 0.247 0.000 1.154 216 F CA -0.988 57.043 58.000 0.052 0.000 0.931 216 F CB 1.488 40.468 39.000 -0.033 0.000 1.198 216 F HN -0.408 nan 8.300 nan 0.000 0.444 217 V N 6.229 126.113 119.914 -0.050 0.000 2.409 217 V HA 0.384 4.502 4.120 -0.002 0.000 0.291 217 V C -1.110 174.690 176.094 -0.489 0.000 1.020 217 V CA -0.679 61.480 62.300 -0.235 0.000 0.848 217 V CB 1.642 33.384 31.823 -0.135 0.000 0.990 217 V HN 0.702 nan 8.190 nan 0.000 0.430 218 D N 4.462 124.607 120.400 -0.425 0.000 2.362 218 D HA 0.610 5.249 4.640 -0.002 0.000 0.247 218 D C -0.919 175.365 176.300 -0.027 0.000 1.050 218 D CA -0.541 53.344 54.000 -0.191 0.000 0.839 218 D CB 2.592 43.382 40.800 -0.017 0.000 1.283 218 D HN 0.219 nan 8.370 nan 0.000 0.477 219 V N 1.866 121.795 119.914 0.025 0.000 2.588 219 V HA 0.386 4.505 4.120 -0.002 0.000 0.304 219 V C 0.067 176.128 176.094 -0.054 0.000 1.042 219 V CA -0.833 61.410 62.300 -0.094 0.000 0.877 219 V CB 1.804 33.500 31.823 -0.211 0.000 0.996 219 V HN 0.532 nan 8.190 nan 0.000 0.425 220 I N 4.413 124.890 120.570 -0.155 0.000 2.339 220 I HA 0.434 4.602 4.170 -0.002 0.000 0.290 220 I C -0.339 175.599 176.117 -0.298 0.000 0.994 220 I CA -0.452 60.774 61.300 -0.123 0.000 1.191 220 I CB 0.936 38.896 38.000 -0.065 0.000 1.343 220 I HN 0.587 nan 8.210 nan 0.000 0.458 221 H N 4.939 123.854 119.070 -0.259 0.000 2.519 221 H HA 0.276 4.830 4.556 -0.003 0.000 0.316 221 H C 0.389 175.670 175.328 -0.077 0.000 1.065 221 H CA -0.166 55.744 56.048 -0.230 0.000 1.264 221 H CB 1.789 31.252 29.762 -0.498 0.000 1.413 221 H HN 0.694 nan 8.280 nan 0.000 0.465 222 T N -1.418 113.186 114.554 0.083 0.000 3.009 222 T HA -0.018 4.330 4.350 -0.002 0.000 0.267 222 T C 0.455 175.208 174.700 0.088 0.000 0.942 222 T CA -0.186 61.956 62.100 0.069 0.000 0.883 222 T CB 0.339 69.183 68.868 -0.039 0.000 1.192 222 T HN 0.359 nan 8.240 nan 0.000 0.524 223 D N 0.848 121.336 120.400 0.147 0.000 2.952 223 D HA 0.586 5.224 4.640 -0.002 0.000 0.373 223 D C 1.074 177.484 176.300 0.184 0.000 1.360 223 D CA -0.071 54.027 54.000 0.163 0.000 0.788 223 D CB 0.491 41.421 40.800 0.217 0.000 1.192 223 D HN 0.336 nan 8.370 nan 0.000 0.462 224 A N -0.049 122.878 122.820 0.178 0.000 2.251 224 A HA 0.543 4.862 4.320 -0.002 0.000 0.209 224 A C 1.334 179.002 177.584 0.140 0.000 1.187 224 A CA 0.333 52.489 52.037 0.198 0.000 0.823 224 A CB -0.123 19.037 19.000 0.266 0.000 0.846 224 A HN 0.398 nan 8.150 nan 0.000 0.486 225 A N 0.945 123.824 122.820 0.098 0.000 2.466 225 A HA 0.477 4.796 4.320 -0.002 0.000 0.238 225 A C -2.325 175.355 177.584 0.161 0.000 1.074 225 A CA -0.985 51.081 52.037 0.050 0.000 0.774 225 A CB -0.445 18.531 19.000 -0.040 0.000 1.015 225 A HN 0.233 nan 8.150 nan 0.000 0.498 226 P HA -0.021 nan 4.420 nan 0.000 0.265 226 P C 0.945 178.394 177.300 0.249 0.000 1.187 226 P CA -0.126 63.117 63.100 0.238 0.000 0.766 226 P CB 0.377 32.257 31.700 0.300 0.000 0.820 227 L N 4.685 125.992 121.223 0.139 0.000 2.042 227 L HA -0.064 4.274 4.340 -0.002 0.000 0.210 227 L C 0.716 177.630 176.870 0.074 0.000 1.076 227 L CA 1.940 56.839 54.840 0.098 0.000 0.749 227 L CB -0.326 41.728 42.059 -0.007 0.000 0.893 227 L HN 0.299 nan 8.230 nan 0.000 0.432 228 I N 0.618 121.211 120.570 0.038 0.000 2.362 228 I HA 0.262 4.430 4.170 -0.002 0.000 0.289 228 I C -1.588 174.476 176.117 -0.088 0.000 0.994 228 I CA -1.276 60.004 61.300 -0.033 0.000 1.158 228 I CB 1.493 39.469 38.000 -0.040 0.000 1.315 228 I HN 0.006 nan 8.210 nan 0.000 0.451 229 P HA 0.141 nan 4.420 nan 0.000 0.261 229 P C 0.846 177.935 177.300 -0.352 0.000 1.268 229 P CA 0.358 63.230 63.100 -0.382 0.000 0.833 229 P CB 0.149 31.540 31.700 -0.516 0.000 1.231 230 F N -0.296 119.682 119.950 0.047 0.000 2.780 230 F HA 0.244 4.770 4.527 -0.002 0.000 0.299 230 F C 1.702 177.551 175.800 0.082 0.000 1.146 230 F CA 0.082 58.117 58.000 0.058 0.000 1.428 230 F CB -0.597 38.438 39.000 0.058 0.000 1.115 230 F HN -0.288 nan 8.300 nan 0.000 0.583 231 L N 0.206 121.560 121.223 0.218 0.000 4.040 231 L HA -0.216 4.123 4.340 -0.002 0.000 0.410 231 L C 0.896 177.955 176.870 0.314 0.000 1.187 231 L CA 0.161 55.143 54.840 0.237 0.000 0.956 231 L CB -1.424 40.774 42.059 0.230 0.000 2.022 231 L HN 0.313 nan 8.230 nan 0.000 0.897 232 G N -0.777 108.192 108.800 0.282 0.000 2.367 232 G HA2 0.204 4.162 3.960 -0.002 0.000 0.280 232 G HA3 0.204 4.162 3.960 -0.002 0.000 0.280 232 G C 0.383 175.453 174.900 0.284 0.000 1.175 232 G CA -0.447 44.808 45.100 0.258 0.000 1.001 232 G HN 0.167 nan 8.290 nan 0.000 0.437 233 F N 2.801 122.750 119.950 -0.001 0.000 2.234 233 F HA 0.086 4.612 4.527 -0.003 0.000 0.299 233 F C 2.129 177.867 175.800 -0.103 0.000 1.087 233 F CA 0.491 58.371 58.000 -0.201 0.000 1.340 233 F CB -0.337 38.324 39.000 -0.565 0.000 1.031 233 F HN 0.452 nan 8.300 nan 0.000 0.500 234 G N -1.042 107.873 108.800 0.192 0.000 2.588 234 G HA2 0.346 4.304 3.960 -0.002 0.000 0.281 234 G HA3 0.346 4.304 3.960 -0.002 0.000 0.281 234 G C -0.490 174.517 174.900 0.179 0.000 1.236 234 G CA -0.167 45.053 45.100 0.201 0.000 0.969 234 G HN 0.104 nan 8.290 nan 0.000 0.504 235 T N -1.644 113.035 114.554 0.209 0.000 2.945 235 T HA 0.270 4.619 4.350 -0.002 0.000 0.286 235 T C 0.985 175.878 174.700 0.322 0.000 1.025 235 T CA -0.600 61.637 62.100 0.228 0.000 1.039 235 T CB 1.478 70.479 68.868 0.223 0.000 1.068 235 T HN 0.417 nan 8.240 nan 0.000 0.497 236 N N 1.576 120.416 118.700 0.233 0.000 2.373 236 N HA 0.070 4.808 4.740 -0.002 0.000 0.181 236 N C 0.491 176.104 175.510 0.172 0.000 1.082 236 N CA 0.111 53.283 53.050 0.203 0.000 0.885 236 N CB 0.095 38.660 38.487 0.131 0.000 0.977 236 N HN 0.674 nan 8.380 nan 0.000 0.462 237 Q N 1.034 120.952 119.800 0.197 0.000 2.311 237 Q HA 0.019 4.358 4.340 -0.002 0.000 0.272 237 Q C -0.666 175.468 176.000 0.224 0.000 1.012 237 Q CA -0.101 55.803 55.803 0.169 0.000 0.891 237 Q CB 0.460 29.283 28.738 0.143 0.000 1.201 237 Q HN 0.282 nan 8.270 nan 0.000 0.391 238 Q N 4.144 124.042 119.800 0.163 0.000 2.262 238 Q HA 0.008 4.347 4.340 -0.002 0.000 0.272 238 Q C 0.050 176.114 176.000 0.106 0.000 1.076 238 Q CA 0.668 56.566 55.803 0.158 0.000 0.905 238 Q CB 0.573 29.375 28.738 0.106 0.000 1.182 238 Q HN 0.695 nan 8.270 nan 0.000 0.390 239 M N 1.164 120.823 119.600 0.098 0.000 2.347 239 M HA 0.259 4.737 4.480 -0.002 0.000 0.302 239 M C 0.444 176.709 176.300 -0.058 0.000 1.051 239 M CA -0.171 55.144 55.300 0.026 0.000 0.988 239 M CB 1.234 33.856 32.600 0.038 0.000 1.475 239 M HN 0.631 nan 8.290 nan 0.000 0.530 240 G N -1.718 107.039 108.800 -0.072 0.000 2.733 240 G HA2 0.410 4.368 3.960 -0.002 0.000 0.288 240 G HA3 0.410 4.368 3.960 -0.002 0.000 0.288 240 G C -0.546 174.245 174.900 -0.182 0.000 1.373 240 G CA -0.483 44.517 45.100 -0.167 0.000 0.895 240 G HN 0.243 nan 8.290 nan 0.000 0.479 241 H N -1.278 117.746 119.070 -0.077 0.000 2.421 241 H HA 0.082 4.638 4.556 -0.000 0.000 0.298 241 H C 0.188 175.545 175.328 0.049 0.000 1.087 241 H CA 1.026 57.078 56.048 0.007 0.000 1.330 241 H CB 0.062 29.851 29.762 0.045 0.000 1.388 241 H HN 0.028 nan 8.280 nan 0.000 0.526 242 L N 0.955 122.214 121.223 0.061 0.000 2.406 242 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 242 L C -1.196 175.573 176.870 -0.167 0.000 0.980 242 L CA -0.401 54.429 54.840 -0.018 0.000 0.831 242 L CB 2.030 44.033 42.059 -0.093 0.000 1.253 242 L HN 0.039 nan 8.230 nan 0.000 0.406 243 D N 3.256 123.563 120.400 -0.157 0.000 2.408 243 D HA 0.553 5.191 4.640 -0.002 0.000 0.243 243 D C -1.081 175.048 176.300 -0.285 0.000 1.075 243 D CA 0.026 53.948 54.000 -0.130 0.000 0.832 243 D CB 1.184 42.021 40.800 0.061 0.000 1.162 243 D HN 0.108 nan 8.370 nan 0.000 0.515 244 F N 1.831 121.694 119.950 -0.145 0.000 2.443 244 F HA 0.497 5.022 4.527 -0.004 0.000 0.335 244 F C -0.145 175.401 175.800 -0.424 0.000 1.104 244 F CA -0.905 56.999 58.000 -0.160 0.000 1.013 244 F CB 0.951 39.878 39.000 -0.121 0.000 1.136 244 F HN 0.271 nan 8.300 nan 0.000 0.470 245 F N 3.838 123.713 119.950 -0.126 0.000 2.449 245 F HA 0.327 4.853 4.527 -0.002 0.000 0.329 245 F C -2.363 173.405 175.800 -0.054 0.000 1.245 245 F CA -2.698 55.222 58.000 -0.133 0.000 1.193 245 F CB 0.235 39.028 39.000 -0.346 0.000 1.425 245 F HN 0.139 nan 8.300 nan 0.000 0.544 246 P HA -0.015 nan 4.420 nan 0.000 0.268 246 P C 0.110 177.431 177.300 0.035 0.000 1.204 246 P CA 0.420 63.547 63.100 0.045 0.000 0.768 246 P CB 0.626 32.266 31.700 -0.101 0.000 0.842 247 N N 1.782 120.511 118.700 0.049 0.000 2.713 247 N HA -0.251 4.487 4.740 -0.002 0.000 0.251 247 N C 1.045 176.195 175.510 -0.601 0.000 1.117 247 N CA 1.758 54.783 53.050 -0.041 0.000 0.770 247 N CB -1.840 36.687 38.487 0.066 0.000 1.137 247 N HN 0.874 nan 8.380 nan 0.000 0.566 248 G N -1.785 106.532 108.800 -0.805 0.000 2.213 248 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.226 248 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.226 248 G C 0.970 175.831 174.900 -0.066 0.000 0.992 248 G CA 0.867 45.443 45.100 -0.874 0.000 0.632 248 G HN 1.501 nan 8.290 nan 0.000 0.511 249 G N -0.503 108.330 108.800 0.055 0.000 2.205 249 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.261 249 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.261 249 G C 0.748 175.735 174.900 0.146 0.000 0.980 249 G CA 1.546 46.775 45.100 0.215 0.000 0.632 249 G HN 0.875 nan 8.290 nan 0.000 0.533 250 E N -0.952 119.283 120.200 0.058 0.000 2.367 250 E HA 0.304 4.652 4.350 -0.002 0.000 0.204 250 E C 0.651 177.266 176.600 0.026 0.000 0.840 250 E CA 0.721 57.147 56.400 0.043 0.000 1.051 250 E CB 0.837 30.532 29.700 -0.009 0.000 1.051 250 E HN 0.381 nan 8.360 nan 0.000 0.509 251 S N 0.971 116.679 115.700 0.012 0.000 2.733 251 S HA 0.395 4.864 4.470 -0.002 0.000 0.294 251 S C -0.856 173.767 174.600 0.038 0.000 1.149 251 S CA -0.795 57.418 58.200 0.021 0.000 1.034 251 S CB 0.571 63.784 63.200 0.020 0.000 1.015 251 S HN -0.042 nan 8.310 nan 0.000 0.486 252 M N 4.729 124.355 119.600 0.043 0.000 2.277 252 M HA 0.455 4.934 4.480 -0.002 0.000 0.350 252 M C -2.477 173.881 176.300 0.097 0.000 1.180 252 M CA -2.839 52.510 55.300 0.083 0.000 1.103 252 M CB 0.209 32.848 32.600 0.064 0.000 1.577 252 M HN 0.374 nan 8.290 nan 0.000 0.459 253 P HA 0.230 nan 4.420 nan 0.000 0.268 253 P C 0.877 178.272 177.300 0.159 0.000 1.204 253 P CA 0.751 63.944 63.100 0.154 0.000 0.768 253 P CB 0.476 32.294 31.700 0.196 0.000 0.842 254 G N 1.254 110.128 108.800 0.122 0.000 2.199 254 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.254 254 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.254 254 G C 0.053 174.988 174.900 0.060 0.000 0.982 254 G CA -0.108 45.057 45.100 0.108 0.000 0.632 254 G HN 0.663 nan 8.290 nan 0.000 0.529 255 c N 2.516 121.137 118.600 0.035 0.000 2.329 255 c HA 0.680 5.248 4.570 -0.002 0.000 0.329 255 c C 0.619 174.698 174.090 -0.018 0.000 1.275 255 c CA -1.419 54.902 56.329 -0.014 0.000 1.726 255 c CB 1.355 43.835 42.510 -0.049 0.000 2.291 255 c HN 0.353 nan 8.230 nan 0.000 0.514 256 K N 2.359 122.736 120.400 -0.038 0.000 2.295 256 K HA 0.250 4.569 4.320 -0.002 0.000 0.270 256 K C -0.033 176.535 176.600 -0.054 0.000 1.011 256 K CA 0.034 56.300 56.287 -0.035 0.000 0.953 256 K CB 0.642 33.118 32.500 -0.040 0.000 0.956 256 K HN 0.614 nan 8.250 nan 0.000 0.477 257 K N 1.768 122.153 120.400 -0.025 0.000 2.144 257 K HA 0.178 4.496 4.320 -0.002 0.000 0.270 257 K C 0.243 176.829 176.600 -0.023 0.000 1.005 257 K CA -0.555 55.724 56.287 -0.014 0.000 0.932 257 K CB 0.732 33.250 32.500 0.030 0.000 1.021 257 K HN 0.410 nan 8.250 nan 0.000 0.462 258 N N 1.007 119.696 118.700 -0.018 0.000 2.508 258 N HA 0.047 4.786 4.740 -0.002 0.000 0.264 258 N C -0.515 175.025 175.510 0.050 0.000 1.216 258 N CA -0.033 53.023 53.050 0.009 0.000 0.943 258 N CB 1.099 39.619 38.487 0.056 0.000 1.113 258 N HN 0.594 nan 8.380 nan 0.000 0.447 259 A N 1.993 124.838 122.820 0.041 0.000 2.462 259 A HA 0.178 4.497 4.320 -0.002 0.000 0.243 259 A C 0.162 177.769 177.584 0.037 0.000 1.076 259 A CA -0.339 51.721 52.037 0.039 0.000 0.773 259 A CB 0.074 19.090 19.000 0.027 0.000 1.010 259 A HN 0.550 nan 8.150 nan 0.000 0.493 260 L N 2.061 123.296 121.223 0.020 0.000 2.410 260 L HA 0.382 4.720 4.340 -0.002 0.000 0.273 260 L C 0.766 177.604 176.870 -0.054 0.000 1.152 260 L CA 1.248 56.063 54.840 -0.041 0.000 0.855 260 L CB 0.914 42.926 42.059 -0.078 0.000 1.129 260 L HN 0.701 nan 8.230 nan 0.000 0.463 261 S N 1.392 117.047 115.700 -0.075 0.000 2.536 261 S HA 0.354 4.823 4.470 -0.002 0.000 0.271 261 S C 0.283 174.837 174.600 -0.077 0.000 1.134 261 S CA -0.639 57.527 58.200 -0.056 0.000 0.897 261 S CB 1.394 64.583 63.200 -0.019 0.000 1.094 261 S HN 0.593 nan 8.310 nan 0.000 0.473 262 Q N 1.784 121.545 119.800 -0.066 0.000 2.378 262 Q HA 0.193 4.532 4.340 -0.002 0.000 0.205 262 Q C 0.192 176.167 176.000 -0.041 0.000 0.954 262 Q CA 0.771 56.537 55.803 -0.062 0.000 0.901 262 Q CB 0.026 28.733 28.738 -0.052 0.000 0.981 262 Q HN 0.591 nan 8.270 nan 0.000 0.483 263 I N 1.048 121.601 120.570 -0.029 0.000 2.312 263 I HA 0.213 4.382 4.170 -0.002 0.000 0.290 263 I C -0.162 175.947 176.117 -0.013 0.000 1.008 263 I CA -0.833 60.456 61.300 -0.018 0.000 1.226 263 I CB 1.213 39.209 38.000 -0.007 0.000 1.371 263 I HN -0.297 nan 8.210 nan 0.000 0.468 264 V N 6.683 126.586 119.914 -0.018 0.000 2.409 264 V HA 0.347 4.465 4.120 -0.002 0.000 0.291 264 V C -0.432 175.655 176.094 -0.013 0.000 1.020 264 V CA -0.422 61.870 62.300 -0.013 0.000 0.848 264 V CB 1.873 33.682 31.823 -0.024 0.000 0.990 264 V HN 0.705 nan 8.190 nan 0.000 0.430 265 D N 5.686 126.091 120.400 0.008 0.000 2.564 265 D HA 0.212 4.850 4.640 -0.002 0.000 0.226 265 D C 1.121 177.441 176.300 0.035 0.000 1.149 265 D CA 0.001 54.016 54.000 0.024 0.000 0.994 265 D CB 0.620 41.445 40.800 0.041 0.000 1.029 265 D HN 0.582 nan 8.370 nan 0.000 0.517 266 L N 1.467 122.686 121.223 -0.007 0.000 2.012 266 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 266 L C 1.574 178.521 176.870 0.129 0.000 1.073 266 L CA 1.169 55.990 54.840 -0.032 0.000 0.748 266 L CB -0.019 41.900 42.059 -0.234 0.000 0.891 266 L HN 0.275 nan 8.230 nan 0.000 0.431 267 D N -0.283 120.193 120.400 0.127 0.000 2.104 267 D HA -0.165 4.473 4.640 -0.002 0.000 0.194 267 D C 2.000 178.432 176.300 0.218 0.000 0.994 267 D CA 1.554 55.669 54.000 0.192 0.000 0.830 267 D CB -0.458 40.419 40.800 0.129 0.000 0.959 267 D HN 0.395 nan 8.370 nan 0.000 0.452 268 G N 0.674 109.567 108.800 0.155 0.000 2.421 268 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.216 268 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.216 268 G C 1.846 176.854 174.900 0.180 0.000 1.171 268 G CA 0.513 45.699 45.100 0.144 0.000 0.775 268 G HN 0.265 nan 8.290 nan 0.000 0.543 269 I N -0.898 119.781 120.570 0.183 0.000 2.127 269 I HA -0.191 3.978 4.170 -0.002 0.000 0.241 269 I C 2.568 178.909 176.117 0.374 0.000 1.075 269 I CA 1.162 62.575 61.300 0.189 0.000 1.334 269 I CB -0.247 37.757 38.000 0.007 0.000 1.040 269 I HN 0.331 nan 8.210 nan 0.000 0.405 270 W N 1.481 122.940 121.300 0.266 0.000 2.350 270 W HA -0.225 4.433 4.660 -0.003 0.000 0.289 270 W C 2.420 179.090 176.519 0.252 0.000 1.215 270 W CA 1.534 59.108 57.345 0.380 0.000 1.236 270 W CB 0.091 29.767 29.460 0.360 0.000 1.130 270 W HN 0.176 nan 8.180 nan 0.000 0.541 271 A N -0.224 122.773 122.820 0.294 0.000 2.067 271 A HA 0.200 4.518 4.320 -0.002 0.000 0.217 271 A C 1.712 179.335 177.584 0.066 0.000 1.156 271 A CA 1.650 53.774 52.037 0.145 0.000 0.683 271 A CB -0.955 18.140 19.000 0.160 0.000 0.808 271 A HN 0.611 nan 8.150 nan 0.000 0.455 272 G N -1.396 107.473 108.800 0.115 0.000 2.132 272 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.234 272 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.234 272 G C 0.906 175.857 174.900 0.085 0.000 0.989 272 G CA 1.363 46.520 45.100 0.095 0.000 0.676 272 G HN 1.312 nan 8.290 nan 0.000 0.522 273 T N -2.762 111.849 114.554 0.095 0.000 3.044 273 T HA 0.340 4.689 4.350 -0.002 0.000 0.255 273 T C 1.088 175.837 174.700 0.080 0.000 1.073 273 T CA 1.056 63.203 62.100 0.077 0.000 1.125 273 T CB 0.452 69.365 68.868 0.075 0.000 0.908 273 T HN 0.601 nan 8.240 nan 0.000 0.480 274 R N 1.100 121.660 120.500 0.101 0.000 2.589 274 R HA 0.353 4.691 4.340 -0.002 0.000 0.293 274 R C -1.174 175.197 176.300 0.119 0.000 0.963 274 R CA -0.681 55.476 56.100 0.096 0.000 0.905 274 R CB 0.864 31.218 30.300 0.090 0.000 1.144 274 R HN 0.133 nan 8.270 nan 0.000 0.459 275 D N 2.749 123.210 120.400 0.103 0.000 2.424 275 D HA 0.076 4.714 4.640 -0.002 0.000 0.244 275 D C -1.043 175.362 176.300 0.176 0.000 1.134 275 D CA 1.079 55.145 54.000 0.111 0.000 0.881 275 D CB 0.669 41.509 40.800 0.068 0.000 1.191 275 D HN 0.235 nan 8.370 nan 0.000 0.445 276 F N 2.204 122.126 119.950 -0.047 0.000 2.605 276 F HA 0.185 4.711 4.527 -0.003 0.000 0.320 276 F C -1.379 174.342 175.800 -0.132 0.000 1.159 276 F CA -0.889 57.028 58.000 -0.138 0.000 0.999 276 F CB 1.032 39.873 39.000 -0.265 0.000 1.258 276 F HN 0.004 nan 8.300 nan 0.000 0.464 277 V N 7.213 126.716 119.914 -0.685 0.000 2.372 277 V HA 0.385 4.504 4.120 -0.002 0.000 0.261 277 V C 0.959 176.344 176.094 -1.183 0.000 1.055 277 V CA 0.527 62.435 62.300 -0.654 0.000 0.930 277 V CB 0.339 31.949 31.823 -0.354 0.000 1.031 277 V HN 0.964 nan 8.190 nan 0.000 0.479 278 A N 3.110 125.413 122.820 -0.861 0.000 2.169 278 A HA -0.069 4.249 4.320 -0.002 0.000 0.212 278 A C 2.047 179.421 177.584 -0.350 0.000 1.153 278 A CA 1.038 52.655 52.037 -0.701 0.000 0.756 278 A CB -0.494 18.426 19.000 -0.134 0.000 0.813 278 A HN 0.876 nan 8.150 nan 0.000 0.471 279 c N 0.399 118.816 118.600 -0.305 0.000 2.336 279 c HA -0.256 4.312 4.570 -0.002 0.000 0.272 279 c C 2.611 176.563 174.090 -0.230 0.000 1.160 279 c CA 1.999 58.194 56.329 -0.223 0.000 1.783 279 c CB -1.360 41.048 42.510 -0.170 0.000 2.050 279 c HN 0.687 nan 8.230 nan 0.000 0.443 280 N N -0.463 118.123 118.700 -0.191 0.000 2.069 280 N HA -0.166 4.573 4.740 -0.002 0.000 0.191 280 N C 1.546 177.004 175.510 -0.087 0.000 1.031 280 N CA 2.011 54.985 53.050 -0.126 0.000 0.852 280 N CB -0.989 37.464 38.487 -0.057 0.000 1.018 280 N HN 0.756 nan 8.380 nan 0.000 0.423 281 H N 0.887 119.870 119.070 -0.145 0.000 2.387 281 H HA 0.097 4.652 4.556 -0.002 0.000 0.299 281 H C 1.975 177.261 175.328 -0.070 0.000 1.090 281 H CA 1.162 57.196 56.048 -0.023 0.000 1.332 281 H CB -0.254 29.555 29.762 0.078 0.000 1.386 281 H HN 0.138 nan 8.280 nan 0.000 0.516 282 L N -0.653 120.398 121.223 -0.286 0.000 2.217 282 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 282 L C 2.502 178.673 176.870 -1.165 0.000 1.107 282 L CA 0.473 54.816 54.840 -0.827 0.000 0.783 282 L CB -0.314 41.363 42.059 -0.638 0.000 0.919 282 L HN 0.131 nan 8.230 nan 0.000 0.442 283 R N 0.745 120.767 120.500 -0.797 0.000 2.127 283 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 283 R C 2.592 178.200 176.300 -1.153 0.000 1.134 283 R CA 1.645 57.116 56.100 -1.049 0.000 0.975 283 R CB -0.885 28.826 30.300 -0.983 0.000 0.865 283 R HN 0.554 nan 8.270 nan 0.000 0.447 284 S N 0.777 116.040 115.700 -0.728 0.000 2.365 284 S HA -0.237 4.232 4.470 -0.002 0.000 0.225 284 S C 2.098 176.458 174.600 -0.399 0.000 1.039 284 S CA 1.641 59.580 58.200 -0.436 0.000 1.033 284 S CB -0.923 62.146 63.200 -0.218 0.000 0.887 284 S HN 0.559 nan 8.310 nan 0.000 0.447 285 Y N 2.045 122.001 120.300 -0.574 0.000 2.314 285 Y HA 0.315 4.864 4.550 -0.003 0.000 0.293 285 Y C 1.970 177.660 175.900 -0.351 0.000 1.129 285 Y CA 0.399 58.159 58.100 -0.567 0.000 1.201 285 Y CB -0.602 37.147 38.460 -1.186 0.000 0.999 285 Y HN 0.025 nan 8.280 nan 0.000 0.541 286 K N 0.241 120.363 120.400 -0.463 0.000 2.057 286 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 286 K C 1.801 178.319 176.600 -0.137 0.000 1.049 286 K CA 1.735 57.877 56.287 -0.241 0.000 0.931 286 K CB -0.817 31.420 32.500 -0.439 0.000 0.714 286 K HN 0.406 nan 8.250 nan 0.000 0.440 287 Y N -0.142 119.948 120.300 -0.350 0.000 2.242 287 Y HA -0.192 4.356 4.550 -0.003 0.000 0.291 287 Y C 2.411 178.061 175.900 -0.416 0.000 1.137 287 Y CA 0.339 58.162 58.100 -0.462 0.000 1.181 287 Y CB -1.165 36.933 38.460 -0.603 0.000 0.989 287 Y HN 0.112 nan 8.280 nan 0.000 0.527 288 Y N 0.215 120.408 120.300 -0.179 0.000 2.114 288 Y HA -0.239 4.309 4.550 -0.004 0.000 0.284 288 Y C 2.288 178.165 175.900 -0.038 0.000 1.143 288 Y CA 1.351 59.376 58.100 -0.126 0.000 1.135 288 Y CB -0.738 37.682 38.460 -0.066 0.000 0.980 288 Y HN 0.020 nan 8.280 nan 0.000 0.499 289 L N 0.120 121.485 121.223 0.236 0.000 2.010 289 L HA -0.345 3.993 4.340 -0.002 0.000 0.219 289 L C 2.560 179.506 176.870 0.126 0.000 1.077 289 L CA 2.252 57.203 54.840 0.186 0.000 0.773 289 L CB -0.650 41.532 42.059 0.204 0.000 0.892 289 L HN 0.316 nan 8.230 nan 0.000 0.436 290 E N -0.338 119.971 120.200 0.181 0.000 2.110 290 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 290 E C 2.217 178.990 176.600 0.288 0.000 0.988 290 E CA 1.305 57.875 56.400 0.285 0.000 0.804 290 E CB 0.052 30.069 29.700 0.529 0.000 0.745 290 E HN 0.552 nan 8.360 nan 0.000 0.458 291 S N 0.290 116.054 115.700 0.107 0.000 2.399 291 S HA -0.174 4.295 4.470 -0.002 0.000 0.231 291 S C 1.975 176.708 174.600 0.222 0.000 1.022 291 S CA 0.997 59.290 58.200 0.155 0.000 0.983 291 S CB -0.539 62.508 63.200 -0.255 0.000 0.803 291 S HN 0.321 nan 8.310 nan 0.000 0.480 292 I N 0.994 121.580 120.570 0.027 0.000 2.264 292 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 292 I C 1.926 178.171 176.117 0.214 0.000 1.111 292 I CA 1.376 62.657 61.300 -0.031 0.000 1.382 292 I CB -0.234 37.621 38.000 -0.242 0.000 1.060 292 I HN 0.311 nan 8.210 nan 0.000 0.418 293 L N -0.709 120.622 121.223 0.181 0.000 2.640 293 L HA 0.151 4.490 4.340 -0.002 0.000 0.230 293 L C 0.025 176.999 176.870 0.174 0.000 1.123 293 L CA 0.218 55.157 54.840 0.166 0.000 0.900 293 L CB -0.135 41.998 42.059 0.124 0.000 1.146 293 L HN 0.122 nan 8.230 nan 0.000 0.484 294 N N -0.089 118.744 118.700 0.222 0.000 2.841 294 N HA 0.184 4.923 4.740 -0.002 0.000 0.257 294 N C -2.082 173.512 175.510 0.141 0.000 1.396 294 N CA -1.063 52.099 53.050 0.188 0.000 0.823 294 N CB 1.407 40.016 38.487 0.203 0.000 1.162 294 N HN -0.143 nan 8.380 nan 0.000 0.503 295 P HA -0.032 nan 4.420 nan 0.000 0.234 295 P C 0.134 177.342 177.300 -0.154 0.000 1.167 295 P CA 1.034 63.918 63.100 -0.360 0.000 0.763 295 P CB 0.391 31.654 31.700 -0.729 0.000 0.835 296 D N -1.720 118.669 120.400 -0.018 0.000 2.513 296 D HA 0.142 4.780 4.640 -0.002 0.000 0.222 296 D C 1.821 177.962 176.300 -0.264 0.000 1.210 296 D CA -0.027 53.972 54.000 -0.002 0.000 0.825 296 D CB -0.540 40.373 40.800 0.189 0.000 1.037 296 D HN -0.069 nan 8.370 nan 0.000 0.506 297 G N -0.644 107.911 108.800 -0.409 0.000 2.744 297 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.211 297 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.211 297 G C 0.385 174.433 174.900 -1.421 0.000 1.143 297 G CA 0.171 44.546 45.100 -1.208 0.000 0.788 297 G HN 0.267 nan 8.290 nan 0.000 0.534 298 F N 0.646 120.331 119.950 -0.442 0.000 2.677 298 F HA 0.541 5.066 4.527 -0.003 0.000 0.388 298 F C 0.871 176.496 175.800 -0.292 0.000 1.400 298 F CA -1.456 56.339 58.000 -0.342 0.000 1.162 298 F CB 0.394 39.216 39.000 -0.297 0.000 1.135 298 F HN 0.105 nan 8.300 nan 0.000 0.516 299 A N 1.428 124.120 122.820 -0.214 0.000 2.546 299 A HA 0.562 4.880 4.320 -0.002 0.000 0.243 299 A C 0.335 177.804 177.584 -0.192 0.000 1.063 299 A CA 0.526 52.426 52.037 -0.227 0.000 0.757 299 A CB -0.102 18.738 19.000 -0.266 0.000 0.991 299 A HN 0.496 nan 8.150 nan 0.000 0.503 300 A N 2.551 125.227 122.820 -0.239 0.000 2.371 300 A HA 0.696 5.015 4.320 -0.002 0.000 0.311 300 A C -1.183 176.372 177.584 -0.049 0.000 1.068 300 A CA -0.468 51.562 52.037 -0.011 0.000 0.744 300 A CB 0.769 19.913 19.000 0.240 0.000 1.239 300 A HN 0.734 nan 8.150 nan 0.000 0.435 301 Y N 2.558 123.031 120.300 0.289 0.000 2.331 301 Y HA 0.448 4.997 4.550 -0.001 0.000 0.338 301 Y C -2.056 174.041 175.900 0.328 0.000 0.992 301 Y CA -2.591 55.712 58.100 0.339 0.000 1.121 301 Y CB 1.484 40.192 38.460 0.413 0.000 1.184 301 Y HN 0.469 nan 8.280 nan 0.000 0.469 302 P HA 0.112 nan 4.420 nan 0.000 0.271 302 P C -0.454 176.911 177.300 0.109 0.000 1.220 302 P CA 0.135 63.178 63.100 -0.096 0.000 0.768 302 P CB 1.198 32.828 31.700 -0.117 0.000 0.848 303 c N 2.089 120.754 118.600 0.108 0.000 3.307 303 c HA 0.303 4.872 4.570 -0.002 0.000 0.333 303 c C 2.004 176.172 174.090 0.131 0.000 1.291 303 c CA 0.016 56.446 56.329 0.168 0.000 1.273 303 c CB 1.158 43.816 42.510 0.247 0.000 1.580 303 c HN 0.709 nan 8.230 nan 0.000 0.481 304 T N 0.824 115.393 114.554 0.024 0.000 2.985 304 T HA 0.211 4.560 4.350 -0.002 0.000 0.266 304 T C 0.483 175.144 174.700 -0.066 0.000 1.076 304 T CA 1.778 63.875 62.100 -0.006 0.000 1.135 304 T CB -0.250 68.601 68.868 -0.029 0.000 0.890 304 T HN 1.448 nan 8.240 nan 0.000 0.480 305 S N -1.440 114.095 115.700 -0.274 0.000 2.588 305 S HA 0.390 4.859 4.470 -0.002 0.000 0.269 305 S C -0.009 173.988 174.600 -1.005 0.000 1.157 305 S CA -0.736 57.153 58.200 -0.519 0.000 0.824 305 S CB 0.517 63.573 63.200 -0.239 0.000 1.126 305 S HN 0.076 nan 8.310 nan 0.000 0.464 306 Y N 1.701 121.314 120.300 -1.146 0.000 2.242 306 Y HA -0.004 4.545 4.550 -0.003 0.000 0.291 306 Y C 2.782 178.527 175.900 -0.260 0.000 1.137 306 Y CA 2.355 59.998 58.100 -0.761 0.000 1.181 306 Y CB -0.504 37.804 38.460 -0.253 0.000 0.989 306 Y HN 0.727 nan 8.280 nan 0.000 0.527 307 K N -0.417 119.847 120.400 -0.227 0.000 2.057 307 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 307 K C 2.257 178.728 176.600 -0.216 0.000 1.049 307 K CA 1.842 58.008 56.287 -0.202 0.000 0.931 307 K CB -0.919 31.518 32.500 -0.104 0.000 0.714 307 K HN 0.566 nan 8.250 nan 0.000 0.440 308 S N -0.057 115.523 115.700 -0.200 0.000 2.368 308 S HA 0.004 4.472 4.470 -0.002 0.000 0.224 308 S C 1.489 176.005 174.600 -0.140 0.000 1.029 308 S CA 1.390 59.502 58.200 -0.147 0.000 0.988 308 S CB -0.550 62.581 63.200 -0.114 0.000 0.838 308 S HN 0.584 nan 8.310 nan 0.000 0.462 309 F N 2.866 122.615 119.950 -0.335 0.000 2.095 309 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 309 F C 2.235 177.833 175.800 -0.337 0.000 1.104 309 F CA 1.489 59.316 58.000 -0.289 0.000 1.232 309 F CB -0.230 38.606 39.000 -0.272 0.000 0.987 309 F HN 0.082 nan 8.300 nan 0.000 0.475 310 E N -0.299 119.587 120.200 -0.522 0.000 2.274 310 E HA -0.079 4.269 4.350 -0.002 0.000 0.194 310 E C 2.058 178.420 176.600 -0.397 0.000 0.996 310 E CA 0.976 57.039 56.400 -0.562 0.000 0.840 310 E CB -0.349 29.049 29.700 -0.502 0.000 0.772 310 E HN 0.324 nan 8.360 nan 0.000 0.491 311 S N 1.140 116.663 115.700 -0.295 0.000 2.701 311 S HA -0.021 4.447 4.470 -0.002 0.000 0.220 311 S C -0.344 174.131 174.600 -0.208 0.000 0.954 311 S CA -0.009 58.075 58.200 -0.193 0.000 0.936 311 S CB 0.022 63.147 63.200 -0.126 0.000 0.777 311 S HN 0.127 nan 8.310 nan 0.000 0.518 312 D N 1.120 121.320 120.400 -0.332 0.000 2.746 312 D HA -0.130 4.509 4.640 -0.002 0.000 0.236 312 D C 0.534 176.742 176.300 -0.153 0.000 1.129 312 D CA 0.706 54.516 54.000 -0.318 0.000 0.691 312 D CB -1.025 39.598 40.800 -0.295 0.000 1.077 312 D HN 0.431 nan 8.370 nan 0.000 0.432 313 K N -1.073 119.256 120.400 -0.118 0.000 2.354 313 K HA 0.200 4.518 4.320 -0.002 0.000 0.194 313 K C 0.677 177.298 176.600 0.034 0.000 1.038 313 K CA 0.263 56.530 56.287 -0.033 0.000 1.052 313 K CB 0.883 33.361 32.500 -0.037 0.000 0.861 313 K HN 0.216 nan 8.250 nan 0.000 0.535 314 c N 1.281 119.925 118.600 0.073 0.000 2.660 314 c HA 0.414 4.983 4.570 -0.002 0.000 0.265 314 c C -0.619 173.637 174.090 0.277 0.000 1.573 314 c CA -0.831 55.617 56.329 0.198 0.000 1.751 314 c CB -1.461 41.230 42.510 0.302 0.000 3.033 314 c HN 0.250 nan 8.230 nan 0.000 0.511 315 F N 2.289 122.236 119.950 -0.006 0.000 2.601 315 F HA 0.725 5.251 4.527 -0.002 0.000 0.309 315 F C -2.256 173.553 175.800 0.015 0.000 1.089 315 F CA -1.410 56.561 58.000 -0.048 0.000 0.940 315 F CB 1.520 40.355 39.000 -0.276 0.000 1.273 315 F HN 0.022 nan 8.300 nan 0.000 0.450 316 P HA 0.272 nan 4.420 nan 0.000 0.323 316 P C -0.667 176.560 177.300 -0.122 0.000 1.309 316 P CA -0.297 62.208 63.100 -0.993 0.000 0.739 316 P CB 0.398 31.551 31.700 -0.913 0.000 1.454 317 c N 1.342 119.947 118.600 0.008 0.000 2.634 317 c HA 0.163 4.731 4.570 -0.002 0.000 0.417 317 c C -1.354 172.767 174.090 0.053 0.000 1.334 317 c CA -0.525 55.847 56.329 0.072 0.000 1.829 317 c CB -1.270 41.223 42.510 -0.029 0.000 2.665 317 c HN 0.522 nan 8.230 nan 0.000 0.614 318 P HA 0.064 nan 4.420 nan 0.000 0.272 318 P C 0.441 177.783 177.300 0.070 0.000 1.254 318 P CA 0.098 63.253 63.100 0.091 0.000 0.795 318 P CB 0.514 32.296 31.700 0.136 0.000 1.022 319 D N -0.083 120.350 120.400 0.054 0.000 2.133 319 D HA -0.181 4.457 4.640 -0.002 0.000 0.195 319 D C 1.819 178.145 176.300 0.043 0.000 0.997 319 D CA 1.446 55.467 54.000 0.035 0.000 0.840 319 D CB -0.301 40.514 40.800 0.024 0.000 0.947 319 D HN 0.527 nan 8.370 nan 0.000 0.452 320 Q N 0.840 120.680 119.800 0.067 0.000 2.482 320 Q HA 0.123 4.462 4.340 -0.002 0.000 0.209 320 Q C 0.856 176.940 176.000 0.139 0.000 0.961 320 Q CA 0.943 56.783 55.803 0.061 0.000 0.945 320 Q CB -0.105 28.650 28.738 0.028 0.000 1.012 320 Q HN 0.136 nan 8.270 nan 0.000 0.515 321 G N 0.067 108.959 108.800 0.154 0.000 2.756 321 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.678 321 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.678 321 G C -0.873 174.152 174.900 0.208 0.000 1.349 321 G CA -0.471 44.720 45.100 0.153 0.000 0.847 321 G HN 0.377 nan 8.290 nan 0.000 0.548 322 c N 2.727 121.334 118.600 0.011 0.000 2.365 322 c HA 0.736 5.304 4.570 -0.002 0.000 0.351 322 c C -1.083 172.821 174.090 -0.310 0.000 1.240 322 c CA -0.683 55.519 56.329 -0.211 0.000 2.062 322 c CB 1.092 43.352 42.510 -0.416 0.000 2.387 322 c HN 0.771 nan 8.230 nan 0.000 0.537 323 P HA 0.095 nan 4.420 nan 0.000 0.272 323 P C -1.046 176.069 177.300 -0.308 0.000 1.223 323 P CA 0.007 62.692 63.100 -0.692 0.000 0.784 323 P CB 0.536 31.516 31.700 -1.200 0.000 0.923 324 Q N 1.446 121.151 119.800 -0.158 0.000 2.261 324 Q HA 0.268 4.607 4.340 -0.002 0.000 0.252 324 Q C 0.287 176.073 176.000 -0.357 0.000 0.915 324 Q CA -0.374 55.340 55.803 -0.148 0.000 0.915 324 Q CB 1.138 29.866 28.738 -0.016 0.000 1.204 324 Q HN 0.559 nan 8.270 nan 0.000 0.421 325 M N 1.592 120.855 119.600 -0.562 0.000 2.228 325 M HA 0.313 4.792 4.480 -0.002 0.000 0.351 325 M C 0.528 176.421 176.300 -0.678 0.000 1.233 325 M CA 1.312 55.898 55.300 -1.190 0.000 1.129 325 M CB 0.172 32.210 32.600 -0.936 0.000 1.604 325 M HN 0.867 nan 8.290 nan 0.000 0.457 326 G N 2.455 110.891 108.800 -0.606 0.000 2.516 326 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.220 326 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.220 326 G C 0.095 174.761 174.900 -0.391 0.000 1.165 326 G CA 0.442 45.281 45.100 -0.435 0.000 1.013 326 G HN 0.941 nan 8.290 nan 0.000 0.590 327 H N 0.084 118.624 119.070 -0.882 0.000 2.352 327 H HA -0.008 4.548 4.556 -0.001 0.000 0.299 327 H C 2.172 177.208 175.328 -0.487 0.000 1.097 327 H CA 2.849 58.449 56.048 -0.748 0.000 1.311 327 H CB -0.225 28.982 29.762 -0.926 0.000 1.377 327 H HN 0.467 nan 8.280 nan 0.000 0.504 328 Y N -0.478 119.731 120.300 -0.151 0.000 2.470 328 Y HA 0.320 4.868 4.550 -0.004 0.000 0.284 328 Y C 2.144 177.993 175.900 -0.085 0.000 1.188 328 Y CA 0.230 58.255 58.100 -0.123 0.000 1.269 328 Y CB -0.249 38.189 38.460 -0.036 0.000 1.094 328 Y HN 0.342 nan 8.280 nan 0.000 0.518 329 A N 0.696 123.529 122.820 0.022 0.000 1.940 329 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 329 A C 2.007 179.661 177.584 0.115 0.000 1.176 329 A CA 1.967 54.095 52.037 0.151 0.000 0.631 329 A CB -0.543 18.622 19.000 0.275 0.000 0.814 329 A HN 0.552 nan 8.150 nan 0.000 0.446 330 D N -0.549 119.800 120.400 -0.085 0.000 2.378 330 D HA -0.127 4.511 4.640 -0.002 0.000 0.222 330 D C 1.152 177.235 176.300 -0.361 0.000 0.980 330 D CA 0.778 54.433 54.000 -0.575 0.000 0.907 330 D CB -0.239 40.307 40.800 -0.422 0.000 0.899 330 D HN 0.209 nan 8.370 nan 0.000 0.527 331 K N -0.038 120.291 120.400 -0.118 0.000 2.366 331 K HA 0.023 4.341 4.320 -0.002 0.000 0.198 331 K C 0.390 176.981 176.600 -0.014 0.000 1.044 331 K CA -0.300 55.961 56.287 -0.044 0.000 0.973 331 K CB -0.642 31.892 32.500 0.056 0.000 0.767 331 K HN 0.228 nan 8.250 nan 0.000 0.475 332 F N 1.516 121.371 119.950 -0.158 0.000 2.541 332 F HA 0.082 4.609 4.527 -0.001 0.000 0.378 332 F C 1.311 177.044 175.800 -0.112 0.000 1.068 332 F CA -0.751 57.185 58.000 -0.107 0.000 1.199 332 F CB 0.667 39.626 39.000 -0.068 0.000 1.091 332 F HN 0.023 nan 8.300 nan 0.000 0.555 333 A N 4.905 127.297 122.820 -0.713 0.000 1.826 333 A HA 0.116 4.434 4.320 -0.002 0.000 0.214 333 A C 1.758 178.891 177.584 -0.752 0.000 1.212 333 A CA 0.936 52.615 52.037 -0.598 0.000 0.605 333 A CB -1.375 17.402 19.000 -0.370 0.000 0.861 333 A HN 0.940 nan 8.150 nan 0.000 0.447 334 G N 0.719 108.881 108.800 -1.062 0.000 3.102 334 G HA2 0.386 4.345 3.960 -0.002 0.000 0.264 334 G HA3 0.386 4.345 3.960 -0.002 0.000 0.264 334 G C 0.373 175.084 174.900 -0.316 0.000 0.788 334 G CA -0.438 44.336 45.100 -0.544 0.000 2.029 334 G HN 0.430 nan 8.290 nan 0.000 0.608 340 Q N 1.276 121.135 119.800 0.098 0.000 2.322 340 Q HA 0.426 4.765 4.340 -0.002 0.000 0.265 340 Q C -1.203 174.826 176.000 0.048 0.000 0.985 340 Q CA -0.252 55.599 55.803 0.081 0.000 0.849 340 Q CB 2.209 30.970 28.738 0.037 0.000 1.274 340 Q HN 0.195 nan 8.270 nan 0.000 0.449 341 Q N 1.664 121.497 119.800 0.056 0.000 2.356 341 Q HA 0.452 4.791 4.340 -0.002 0.000 0.270 341 Q C -1.210 174.621 176.000 -0.282 0.000 1.058 341 Q CA -0.672 55.054 55.803 -0.128 0.000 0.802 341 Q CB 2.845 31.531 28.738 -0.088 0.000 1.303 341 Q HN 0.226 nan 8.270 nan 0.000 0.444 342 K N 1.996 122.110 120.400 -0.477 0.000 2.185 342 K HA 0.547 4.865 4.320 -0.002 0.000 0.269 342 K C -1.494 174.673 176.600 -0.721 0.000 0.987 342 K CA -0.239 55.832 56.287 -0.360 0.000 0.865 342 K CB 0.748 33.148 32.500 -0.166 0.000 1.090 342 K HN 0.375 nan 8.250 nan 0.000 0.450 343 F N 3.413 123.136 119.950 -0.378 0.000 2.565 343 F HA 0.497 5.022 4.527 -0.002 0.000 0.313 343 F C -0.648 174.877 175.800 -0.458 0.000 1.091 343 F CA -0.726 57.094 58.000 -0.299 0.000 0.915 343 F CB 1.222 40.020 39.000 -0.337 0.000 1.208 343 F HN 0.312 nan 8.300 nan 0.000 0.453 344 F N 3.386 123.397 119.950 0.102 0.000 2.563 344 F HA 0.862 5.388 4.527 -0.002 0.000 0.316 344 F C -0.411 175.121 175.800 -0.447 0.000 1.076 344 F CA -1.017 56.866 58.000 -0.194 0.000 0.921 344 F CB 2.142 40.877 39.000 -0.441 0.000 1.209 344 F HN 0.380 nan 8.300 nan 0.000 0.462 345 L N -0.252 120.902 121.223 -0.115 0.000 2.940 345 L HA 0.650 4.988 4.340 -0.002 0.000 0.270 345 L C -2.067 174.957 176.870 0.256 0.000 1.030 345 L CA -1.045 53.848 54.840 0.089 0.000 0.928 345 L CB 2.439 44.605 42.059 0.179 0.000 1.506 345 L HN 0.572 nan 8.230 nan 0.000 0.405 346 N N -0.443 118.457 118.700 0.335 0.000 2.335 346 N HA 0.791 5.530 4.740 -0.002 0.000 0.304 346 N C -1.079 174.516 175.510 0.141 0.000 1.135 346 N CA -0.477 52.741 53.050 0.280 0.000 0.817 346 N CB 2.289 40.988 38.487 0.354 0.000 1.294 346 N HN 0.888 nan 8.380 nan 0.000 0.497 347 T N -2.168 112.441 114.554 0.091 0.000 2.926 347 T HA 0.656 5.005 4.350 -0.002 0.000 0.289 347 T C 0.612 175.441 174.700 0.215 0.000 1.054 347 T CA -0.952 61.194 62.100 0.077 0.000 1.015 347 T CB 1.101 69.868 68.868 -0.168 0.000 1.167 347 T HN 0.397 nan 8.240 nan 0.000 0.526 348 G N 0.097 109.082 108.800 0.309 0.000 2.684 348 G HA2 0.319 4.277 3.960 -0.002 0.000 0.255 348 G HA3 0.319 4.277 3.960 -0.002 0.000 0.255 348 G C 0.862 176.032 174.900 0.451 0.000 1.219 348 G CA -0.062 45.241 45.100 0.337 0.000 0.901 348 G HN 0.911 nan 8.290 nan 0.000 0.548 349 E N -0.658 119.739 120.200 0.329 0.000 2.318 349 E HA 0.283 4.632 4.350 -0.002 0.000 0.193 349 E C 0.810 177.632 176.600 0.370 0.000 0.998 349 E CA 0.853 57.441 56.400 0.313 0.000 0.859 349 E CB 0.193 30.008 29.700 0.191 0.000 0.812 349 E HN 0.595 nan 8.360 nan 0.000 0.492 350 A N 0.316 123.261 122.820 0.208 0.000 2.583 350 A HA 0.488 4.807 4.320 -0.002 0.000 0.289 350 A C -0.764 176.387 177.584 -0.721 0.000 1.151 350 A CA -0.309 51.660 52.037 -0.114 0.000 0.695 350 A CB 1.378 20.349 19.000 -0.048 0.000 1.290 350 A HN 0.018 nan 8.150 nan 0.000 0.419 351 S N 0.119 115.236 115.700 -0.972 0.000 2.544 351 S HA 0.128 4.597 4.470 -0.002 0.000 0.290 351 S C 0.204 174.629 174.600 -0.292 0.000 1.276 351 S CA 0.002 57.752 58.200 -0.751 0.000 1.075 351 S CB -0.653 62.291 63.200 -0.426 0.000 0.849 351 S HN 0.558 nan 8.310 nan 0.000 0.494 352 N N 3.227 121.833 118.700 -0.157 0.000 2.470 352 N HA 0.231 4.969 4.740 -0.002 0.000 0.268 352 N C 0.257 175.728 175.510 -0.065 0.000 1.136 352 N CA -0.066 52.921 53.050 -0.105 0.000 0.961 352 N CB 0.290 38.803 38.487 0.043 0.000 1.067 352 N HN 0.513 nan 8.380 nan 0.000 0.468 353 F N 1.166 121.242 119.950 0.210 0.000 2.502 353 F HA 0.140 4.665 4.527 -0.003 0.000 0.298 353 F C 1.619 177.430 175.800 0.019 0.000 1.111 353 F CA -0.109 58.030 58.000 0.232 0.000 1.445 353 F CB -0.649 38.629 39.000 0.463 0.000 1.081 353 F HN 0.404 nan 8.300 nan 0.000 0.558 354 A N 1.249 124.035 122.820 -0.056 0.000 2.498 354 A HA 0.447 4.765 4.320 -0.002 0.000 0.239 354 A C 0.463 177.855 177.584 -0.318 0.000 1.068 354 A CA -0.032 51.592 52.037 -0.689 0.000 0.766 354 A CB 0.202 18.809 19.000 -0.655 0.000 1.003 354 A HN 0.121 nan 8.150 nan 0.000 0.497 355 R N 0.770 120.944 120.500 -0.543 0.000 2.740 355 R HA 0.422 4.760 4.340 -0.002 0.000 0.273 355 R C -1.644 174.459 176.300 -0.328 0.000 0.998 355 R CA -0.504 55.530 56.100 -0.111 0.000 0.900 355 R CB 1.379 31.697 30.300 0.030 0.000 1.223 355 R HN 0.890 nan 8.270 nan 0.000 0.466 356 W N 1.969 123.280 121.300 0.019 0.000 2.619 356 W HA 0.436 5.094 4.660 -0.003 0.000 0.327 356 W C 0.272 176.748 176.519 -0.073 0.000 1.027 356 W CA -0.671 56.654 57.345 -0.033 0.000 1.233 356 W CB 1.988 31.417 29.460 -0.052 0.000 1.370 356 W HN 0.240 nan 8.180 nan 0.000 0.453 357 R N 2.647 123.186 120.500 0.064 0.000 2.357 357 R HA 0.396 4.734 4.340 -0.002 0.000 0.296 357 R C -1.426 174.704 176.300 -0.284 0.000 1.052 357 R CA 0.015 56.068 56.100 -0.078 0.000 0.988 357 R CB 0.746 31.042 30.300 -0.007 0.000 1.025 357 R HN 0.384 nan 8.270 nan 0.000 0.469 358 Y N 0.474 120.446 120.300 -0.547 0.000 2.499 358 Y HA 0.521 5.070 4.550 -0.002 0.000 0.347 358 Y C 0.572 175.948 175.900 -0.874 0.000 0.987 358 Y CA -0.836 56.937 58.100 -0.545 0.000 1.044 358 Y CB 2.551 40.524 38.460 -0.811 0.000 1.245 358 Y HN 0.718 nan 8.280 nan 0.000 0.461 359 G N 1.065 109.722 108.800 -0.238 0.000 2.530 359 G HA2 0.585 4.544 3.960 -0.002 0.000 0.316 359 G HA3 0.585 4.544 3.960 -0.002 0.000 0.316 359 G C -1.468 173.464 174.900 0.053 0.000 1.298 359 G CA -0.812 44.146 45.100 -0.237 0.000 0.948 359 G HN 0.738 nan 8.290 nan 0.000 0.486 360 V N -0.206 119.771 119.914 0.105 0.000 2.914 360 V HA 0.940 5.058 4.120 -0.002 0.000 0.314 360 V C -0.396 175.824 176.094 0.210 0.000 1.084 360 V CA -0.863 61.568 62.300 0.219 0.000 0.963 360 V CB 2.039 34.054 31.823 0.319 0.000 1.025 360 V HN 0.667 nan 8.190 nan 0.000 0.432 361 S N 4.190 120.008 115.700 0.196 0.000 2.532 361 S HA 0.767 5.235 4.470 -0.002 0.000 0.299 361 S C -0.651 174.049 174.600 0.165 0.000 1.105 361 S CA -0.435 57.862 58.200 0.161 0.000 1.018 361 S CB 1.271 64.535 63.200 0.107 0.000 1.021 361 S HN 0.747 nan 8.310 nan 0.000 0.483 362 I N 2.392 123.061 120.570 0.165 0.000 2.418 362 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 362 I C -0.321 175.842 176.117 0.078 0.000 1.008 362 I CA -0.420 60.969 61.300 0.148 0.000 1.104 362 I CB 1.989 40.139 38.000 0.250 0.000 1.264 362 I HN 0.428 nan 8.210 nan 0.000 0.438 363 T N 7.146 121.707 114.554 0.012 0.000 2.733 363 T HA 0.489 4.838 4.350 -0.002 0.000 0.294 363 T C 0.127 174.784 174.700 -0.072 0.000 0.956 363 T CA -0.414 61.667 62.100 -0.031 0.000 0.987 363 T CB 0.568 69.415 68.868 -0.035 0.000 0.920 363 T HN 0.268 nan 8.240 nan 0.000 0.470 364 L N 3.111 124.305 121.223 -0.050 0.000 2.439 364 L HA 0.572 4.911 4.340 -0.002 0.000 0.261 364 L C 0.911 177.721 176.870 -0.100 0.000 1.153 364 L CA -0.292 54.501 54.840 -0.079 0.000 0.808 364 L CB 0.908 42.973 42.059 0.011 0.000 1.126 364 L HN 0.767 nan 8.230 nan 0.000 0.460 365 S N -0.125 115.496 115.700 -0.131 0.000 2.794 365 S HA 0.943 5.411 4.470 -0.002 0.000 0.299 365 S C -0.094 174.445 174.600 -0.102 0.000 1.179 365 S CA -0.166 57.973 58.200 -0.102 0.000 0.838 365 S CB 1.658 64.798 63.200 -0.100 0.000 1.206 365 S HN 1.198 nan 8.310 nan 0.000 0.523 366 G N 1.157 109.911 108.800 -0.076 0.000 2.488 366 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.237 366 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.237 366 G C -0.513 174.342 174.900 -0.074 0.000 1.209 366 G CA -0.096 44.962 45.100 -0.070 0.000 0.929 366 G HN 1.286 nan 8.290 nan 0.000 0.578 367 R N -0.792 119.651 120.500 -0.095 0.000 2.856 367 R HA 0.729 5.067 4.340 -0.002 0.000 0.258 367 R C -0.448 175.783 176.300 -0.116 0.000 1.066 367 R CA -0.266 55.784 56.100 -0.083 0.000 1.045 367 R CB 0.575 30.845 30.300 -0.050 0.000 1.178 367 R HN 0.474 nan 8.270 nan 0.000 0.499 368 T N 0.796 115.305 114.554 -0.076 0.000 2.817 368 T HA 0.372 4.721 4.350 -0.002 0.000 0.295 368 T C -0.183 174.462 174.700 -0.092 0.000 0.958 368 T CA 0.337 62.395 62.100 -0.069 0.000 1.157 368 T CB 0.740 69.591 68.868 -0.028 0.000 0.898 368 T HN 0.651 nan 8.240 nan 0.000 0.536 369 A N 3.323 126.063 122.820 -0.133 0.000 2.525 369 A HA 0.885 5.204 4.320 -0.002 0.000 0.291 369 A C -0.386 177.173 177.584 -0.042 0.000 1.268 369 A CA -0.838 51.122 52.037 -0.127 0.000 0.712 369 A CB 1.509 20.278 19.000 -0.386 0.000 1.320 369 A HN 0.598 nan 8.150 nan 0.000 0.456 370 T N -0.287 114.293 114.554 0.043 0.000 2.879 370 T HA 0.733 5.082 4.350 -0.002 0.000 0.290 370 T C -0.065 174.737 174.700 0.170 0.000 0.993 370 T CA 0.240 62.387 62.100 0.079 0.000 0.975 370 T CB 1.445 70.349 68.868 0.061 0.000 0.981 370 T HN 1.956 nan 8.240 nan 0.000 0.439 371 G N 1.623 110.496 108.800 0.122 0.000 2.325 371 G HA2 0.432 4.390 3.960 -0.002 0.000 0.295 371 G HA3 0.432 4.390 3.960 -0.002 0.000 0.295 371 G C -2.016 172.903 174.900 0.031 0.000 1.274 371 G CA -0.780 44.410 45.100 0.149 0.000 0.857 371 G HN 0.685 nan 8.290 nan 0.000 0.499 372 Q N 0.068 119.880 119.800 0.020 0.000 2.271 372 Q HA 0.634 4.973 4.340 -0.002 0.000 0.258 372 Q C -0.097 175.902 176.000 -0.001 0.000 0.936 372 Q CA -0.817 54.949 55.803 -0.062 0.000 0.909 372 Q CB 1.202 29.874 28.738 -0.110 0.000 1.253 372 Q HN 0.652 nan 8.270 nan 0.000 0.440 373 I N 0.532 121.100 120.570 -0.003 0.000 2.377 373 I HA 0.571 4.740 4.170 -0.002 0.000 0.293 373 I C -1.019 175.050 176.117 -0.079 0.000 0.987 373 I CA -0.797 60.484 61.300 -0.031 0.000 1.185 373 I CB 1.428 39.536 38.000 0.179 0.000 1.341 373 I HN 0.374 nan 8.210 nan 0.000 0.455 374 K N 4.927 125.213 120.400 -0.190 0.000 2.385 374 K HA 0.778 5.097 4.320 -0.002 0.000 0.248 374 K C -1.496 175.052 176.600 -0.087 0.000 0.955 374 K CA -1.017 55.189 56.287 -0.135 0.000 0.816 374 K CB 3.309 35.709 32.500 -0.166 0.000 1.250 374 K HN 0.496 nan 8.250 nan 0.000 0.434 375 V N 0.590 120.486 119.914 -0.030 0.000 2.925 375 V HA 0.797 4.915 4.120 -0.002 0.000 0.311 375 V C -1.659 174.423 176.094 -0.020 0.000 1.104 375 V CA -0.464 61.863 62.300 0.045 0.000 0.954 375 V CB 1.891 33.809 31.823 0.159 0.000 1.022 375 V HN 0.950 nan 8.190 nan 0.000 0.427 376 A N 5.740 128.590 122.820 0.049 0.000 2.386 376 A HA 0.904 5.222 4.320 -0.002 0.000 0.311 376 A C -1.839 175.769 177.584 0.040 0.000 1.068 376 A CA -0.577 51.468 52.037 0.012 0.000 0.743 376 A CB 1.596 20.643 19.000 0.077 0.000 1.258 376 A HN 0.701 nan 8.150 nan 0.000 0.429 377 L N 1.565 122.689 121.223 -0.166 0.000 2.307 377 L HA 0.655 4.993 4.340 -0.002 0.000 0.284 377 L C -1.134 175.518 176.870 -0.363 0.000 1.023 377 L CA -0.254 54.475 54.840 -0.185 0.000 0.810 377 L CB 0.739 42.620 42.059 -0.297 0.000 1.231 377 L HN 0.576 nan 8.230 nan 0.000 0.423 378 F N 1.567 121.407 119.950 -0.183 0.000 2.460 378 F HA 0.734 5.260 4.527 -0.002 0.000 0.341 378 F C 0.696 176.428 175.800 -0.112 0.000 1.130 378 F CA -0.547 57.376 58.000 -0.127 0.000 0.962 378 F CB 1.933 40.866 39.000 -0.110 0.000 1.171 378 F HN 0.497 nan 8.300 nan 0.000 0.436 379 G N 1.573 110.379 108.800 0.010 0.000 3.015 379 G HA2 0.195 4.154 3.960 -0.002 0.000 0.281 379 G HA3 0.195 4.154 3.960 -0.002 0.000 0.281 379 G C 0.259 175.171 174.900 0.019 0.000 1.386 379 G CA -0.840 44.261 45.100 0.003 0.000 0.959 379 G HN 0.470 nan 8.290 nan 0.000 0.522 380 N N -0.635 118.077 118.700 0.019 0.000 2.459 380 N HA -0.056 4.683 4.740 -0.002 0.000 0.181 380 N C 1.175 176.684 175.510 -0.002 0.000 1.046 380 N CA 0.718 53.781 53.050 0.021 0.000 0.904 380 N CB 0.220 38.726 38.487 0.032 0.000 0.964 380 N HN 0.487 nan 8.380 nan 0.000 0.444 381 K N -0.462 119.921 120.400 -0.028 0.000 2.361 381 K HA 0.263 4.582 4.320 -0.002 0.000 0.194 381 K C 0.568 177.126 176.600 -0.071 0.000 1.032 381 K CA 0.371 56.625 56.287 -0.054 0.000 1.048 381 K CB 0.647 33.096 32.500 -0.085 0.000 0.842 381 K HN 0.348 nan 8.250 nan 0.000 0.526 382 G N 1.471 110.229 108.800 -0.070 0.000 2.340 382 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.282 382 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.282 382 G C -2.081 172.719 174.900 -0.167 0.000 1.312 382 G CA -0.910 44.133 45.100 -0.094 0.000 0.942 382 G HN 0.183 nan 8.290 nan 0.000 0.495 383 N N -0.950 117.596 118.700 -0.257 0.000 2.284 383 N HA 0.638 5.376 4.740 -0.002 0.000 0.289 383 N C -0.151 175.125 175.510 -0.391 0.000 1.179 383 N CA 0.142 52.881 53.050 -0.517 0.000 0.774 383 N CB 2.197 40.023 38.487 -1.102 0.000 1.548 383 N HN 1.043 nan 8.380 nan 0.000 0.473 384 T N -2.250 112.057 114.554 -0.411 0.000 2.874 384 T HA 0.201 4.549 4.350 -0.002 0.000 0.281 384 T C 0.747 175.345 174.700 -0.170 0.000 0.994 384 T CA -0.602 61.383 62.100 -0.192 0.000 1.015 384 T CB 0.555 69.349 68.868 -0.123 0.000 1.028 384 T HN 0.656 nan 8.240 nan 0.000 0.523 385 H N 0.632 119.661 119.070 -0.067 0.000 2.581 385 H HA 0.259 4.813 4.556 -0.002 0.000 0.369 385 H C -0.440 174.725 175.328 -0.271 0.000 1.351 385 H CA -0.774 55.156 56.048 -0.197 0.000 1.434 385 H CB 0.470 30.082 29.762 -0.251 0.000 1.558 385 H HN 0.670 nan 8.280 nan 0.000 0.608 386 Q N 0.903 120.637 119.800 -0.110 0.000 2.304 386 Q HA 0.174 4.512 4.340 -0.002 0.000 0.260 386 Q C -1.294 174.432 176.000 -0.456 0.000 0.965 386 Q CA 0.094 55.781 55.803 -0.192 0.000 0.898 386 Q CB 0.628 29.300 28.738 -0.109 0.000 1.196 386 Q HN 0.435 nan 8.270 nan 0.000 0.402 387 Y N 0.258 120.298 120.300 -0.435 0.000 2.364 387 Y HA 0.231 4.779 4.550 -0.002 0.000 0.340 387 Y C 0.147 175.859 175.900 -0.312 0.000 0.975 387 Y CA -0.774 57.031 58.100 -0.491 0.000 1.089 387 Y CB 1.892 39.675 38.460 -1.129 0.000 1.192 387 Y HN 0.526 nan 8.280 nan 0.000 0.454 388 S N 3.891 119.530 115.700 -0.102 0.000 2.549 388 S HA 0.153 4.621 4.470 -0.002 0.000 0.283 388 S C 0.705 175.188 174.600 -0.195 0.000 1.320 388 S CA -0.242 57.877 58.200 -0.135 0.000 1.058 388 S CB 0.525 63.629 63.200 -0.160 0.000 0.882 388 S HN 0.502 nan 8.310 nan 0.000 0.498 389 I N 1.054 121.540 120.570 -0.140 0.000 3.718 389 I HA 0.404 4.573 4.170 -0.002 0.000 0.297 389 I C 0.061 176.117 176.117 -0.101 0.000 1.220 389 I CA 0.753 61.995 61.300 -0.097 0.000 1.381 389 I CB -0.227 37.880 38.000 0.177 0.000 1.238 389 I HN 0.583 nan 8.210 nan 0.000 0.448 390 F N 1.063 120.881 119.950 -0.221 0.000 2.688 390 F HA 0.529 5.055 4.527 -0.003 0.000 0.308 390 F C -0.772 174.912 175.800 -0.193 0.000 1.117 390 F CA -1.013 56.851 58.000 -0.227 0.000 0.976 390 F CB 1.333 40.140 39.000 -0.322 0.000 1.291 390 F HN -0.207 nan 8.300 nan 0.000 0.439 391 R N 3.571 123.403 120.500 -1.113 0.000 2.514 391 R HA 0.724 5.062 4.340 -0.002 0.000 0.296 391 R C -0.773 174.781 176.300 -1.243 0.000 1.012 391 R CA -0.092 55.491 56.100 -0.861 0.000 0.897 391 R CB 1.560 31.593 30.300 -0.444 0.000 1.184 391 R HN 1.168 nan 8.270 nan 0.000 0.440 392 G N 3.496 111.837 108.800 -0.764 0.000 2.452 392 G HA2 0.116 4.074 3.960 -0.002 0.000 0.224 392 G HA3 0.116 4.074 3.960 -0.002 0.000 0.224 392 G C -1.178 173.726 174.900 0.007 0.000 1.208 392 G CA -0.899 44.001 45.100 -0.334 0.000 0.946 392 G HN 0.445 nan 8.290 nan 0.000 0.481 393 I N 1.795 122.457 120.570 0.154 0.000 2.452 393 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 393 I C -0.130 176.119 176.117 0.220 0.000 1.079 393 I CA 0.050 61.439 61.300 0.149 0.000 1.387 393 I CB 0.658 38.727 38.000 0.116 0.000 1.404 393 I HN 0.154 nan 8.210 nan 0.000 0.522 394 L N 7.479 128.771 121.223 0.116 0.000 2.272 394 L HA 0.264 4.602 4.340 -0.002 0.000 0.284 394 L C -0.036 176.850 176.870 0.028 0.000 1.045 394 L CA -0.671 54.222 54.840 0.090 0.000 0.842 394 L CB 0.279 42.329 42.059 -0.016 0.000 1.224 394 L HN 0.493 nan 8.230 nan 0.000 0.430 395 K N 2.228 122.667 120.400 0.065 0.000 2.244 395 K HA 0.630 4.949 4.320 -0.002 0.000 0.260 395 K C -2.887 173.708 176.600 -0.008 0.000 0.951 395 K CA -2.142 54.153 56.287 0.013 0.000 0.826 395 K CB 1.224 33.734 32.500 0.018 0.000 1.108 395 K HN 0.260 nan 8.250 nan 0.000 0.433 396 P HA 0.139 nan 4.420 nan 0.000 0.265 396 P C 0.928 178.202 177.300 -0.044 0.000 1.193 396 P CA 1.359 64.431 63.100 -0.046 0.000 0.765 396 P CB 0.589 32.259 31.700 -0.050 0.000 0.823 397 G N 1.879 110.648 108.800 -0.052 0.000 2.217 397 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.246 397 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.246 397 G C 0.303 175.157 174.900 -0.077 0.000 0.990 397 G CA 0.318 45.385 45.100 -0.056 0.000 0.627 397 G HN 0.893 nan 8.290 nan 0.000 0.522 398 S N 0.071 115.719 115.700 -0.088 0.000 2.586 398 S HA 0.696 5.165 4.470 -0.002 0.000 0.274 398 S C -0.032 174.428 174.600 -0.234 0.000 1.281 398 S CA 0.597 58.693 58.200 -0.174 0.000 1.035 398 S CB 2.025 65.118 63.200 -0.179 0.000 0.962 398 S HN 0.580 nan 8.310 nan 0.000 0.512 399 T N 3.308 117.652 114.554 -0.351 0.000 2.797 399 T HA 0.448 4.796 4.350 -0.002 0.000 0.279 399 T C -0.955 173.409 174.700 -0.561 0.000 0.991 399 T CA -0.502 61.420 62.100 -0.297 0.000 0.979 399 T CB 0.520 69.300 68.868 -0.148 0.000 0.943 399 T HN 0.697 nan 8.240 nan 0.000 0.444 400 H N 1.514 120.530 119.070 -0.090 0.000 2.609 400 H HA 0.566 5.120 4.556 -0.003 0.000 0.344 400 H C -0.263 175.089 175.328 0.039 0.000 1.040 400 H CA -0.612 55.372 56.048 -0.105 0.000 1.216 400 H CB 1.881 31.520 29.762 -0.204 0.000 1.529 400 H HN 0.703 nan 8.280 nan 0.000 0.519 401 S N 2.860 118.659 115.700 0.167 0.000 2.600 401 S HA 0.691 5.159 4.470 -0.002 0.000 0.300 401 S C -1.230 173.544 174.600 0.290 0.000 1.087 401 S CA -0.722 57.594 58.200 0.194 0.000 0.965 401 S CB 2.755 66.020 63.200 0.109 0.000 1.089 401 S HN 0.592 nan 8.310 nan 0.000 0.496 402 Y N -0.277 120.071 120.300 0.080 0.000 2.641 402 Y HA 0.475 5.024 4.550 -0.002 0.000 0.333 402 Y C -1.687 174.188 175.900 -0.041 0.000 1.174 402 Y CA -0.690 57.441 58.100 0.052 0.000 1.057 402 Y CB 1.610 40.158 38.460 0.146 0.000 1.322 402 Y HN 0.908 nan 8.280 nan 0.000 0.457 403 E N 3.628 123.320 120.200 -0.846 0.000 2.222 403 E HA 0.555 4.904 4.350 -0.002 0.000 0.267 403 E C -1.724 174.493 176.600 -0.638 0.000 0.884 403 E CA -0.809 55.112 56.400 -0.799 0.000 0.764 403 E CB 2.173 31.271 29.700 -1.004 0.000 1.169 403 E HN 0.359 nan 8.360 nan 0.000 0.413 404 F N -0.845 118.862 119.950 -0.404 0.000 2.599 404 F HA 0.530 5.055 4.527 -0.002 0.000 0.311 404 F C -0.947 174.710 175.800 -0.238 0.000 1.076 404 F CA -1.267 56.573 58.000 -0.267 0.000 0.937 404 F CB 1.322 40.202 39.000 -0.200 0.000 1.282 404 F HN 0.084 nan 8.300 nan 0.000 0.460 405 D N 2.575 123.018 120.400 0.072 0.000 2.412 405 D HA 0.495 5.133 4.640 -0.002 0.000 0.224 405 D C -0.180 176.217 176.300 0.161 0.000 1.093 405 D CA 0.063 54.129 54.000 0.109 0.000 0.850 405 D CB 1.745 42.637 40.800 0.152 0.000 1.046 405 D HN 0.881 nan 8.370 nan 0.000 0.507 406 A N 2.146 125.103 122.820 0.228 0.000 2.252 406 A HA 0.292 4.610 4.320 -0.002 0.000 0.305 406 A C 1.014 178.832 177.584 0.389 0.000 1.097 406 A CA -0.523 51.655 52.037 0.235 0.000 0.849 406 A CB 1.031 20.157 19.000 0.209 0.000 1.142 406 A HN 0.360 nan 8.150 nan 0.000 0.499 407 K N -0.575 120.030 120.400 0.342 0.000 2.444 407 K HA 0.228 4.547 4.320 -0.002 0.000 0.193 407 K C -0.109 176.669 176.600 0.297 0.000 1.024 407 K CA 0.435 56.926 56.287 0.339 0.000 1.077 407 K CB -0.440 32.211 32.500 0.252 0.000 0.833 407 K HN 0.622 nan 8.250 nan 0.000 0.517 408 L N -3.114 118.182 121.223 0.122 0.000 2.540 408 L HA 0.508 4.846 4.340 -0.002 0.000 0.256 408 L C -1.602 174.884 176.870 -0.640 0.000 1.001 408 L CA -1.224 53.346 54.840 -0.450 0.000 0.843 408 L CB 1.698 43.584 42.059 -0.289 0.000 1.436 408 L HN -0.301 nan 8.230 nan 0.000 0.410 409 D N 1.621 121.215 120.400 -1.344 0.000 2.336 409 D HA 0.210 4.849 4.640 -0.002 0.000 0.249 409 D C 1.065 177.178 176.300 -0.311 0.000 1.213 409 D CA -0.079 53.457 54.000 -0.774 0.000 0.870 409 D CB 1.860 42.125 40.800 -0.892 0.000 1.076 409 D HN 0.582 nan 8.370 nan 0.000 0.483 410 V N 2.411 122.279 119.914 -0.077 0.000 3.380 410 V HA 0.294 4.413 4.120 -0.002 0.000 0.268 410 V C 1.320 177.381 176.094 -0.055 0.000 1.168 410 V CA 0.849 63.097 62.300 -0.088 0.000 1.156 410 V CB -1.155 30.602 31.823 -0.109 0.000 0.785 410 V HN 0.771 nan 8.190 nan 0.000 0.487 411 G N 0.501 109.284 108.800 -0.027 0.000 2.488 411 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.237 411 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.237 411 G C -0.083 174.847 174.900 0.051 0.000 1.209 411 G CA -0.134 44.971 45.100 0.008 0.000 0.929 411 G HN 0.705 nan 8.290 nan 0.000 0.578 412 T N 1.594 116.190 114.554 0.069 0.000 2.799 412 T HA 0.476 4.824 4.350 -0.002 0.000 0.296 412 T C 0.831 175.525 174.700 -0.010 0.000 0.947 412 T CA 0.298 62.460 62.100 0.104 0.000 1.141 412 T CB 0.274 69.235 68.868 0.155 0.000 0.891 412 T HN 0.547 nan 8.240 nan 0.000 0.533 413 I N 4.098 124.519 120.570 -0.248 0.000 2.379 413 I HA 0.131 4.300 4.170 -0.002 0.000 0.290 413 I C 0.894 177.062 176.117 0.086 0.000 1.063 413 I CA -0.451 60.734 61.300 -0.192 0.000 1.351 413 I CB 0.821 38.584 38.000 -0.395 0.000 1.410 413 I HN 0.702 nan 8.210 nan 0.000 0.505 414 D N 5.083 125.555 120.400 0.120 0.000 2.301 414 D HA 0.007 4.645 4.640 -0.002 0.000 0.206 414 D C 0.350 176.790 176.300 0.233 0.000 0.979 414 D CA 0.334 54.456 54.000 0.204 0.000 0.874 414 D CB 0.266 41.143 40.800 0.129 0.000 0.968 414 D HN 0.565 nan 8.370 nan 0.000 0.510 415 K N -0.487 119.910 120.400 -0.006 0.000 2.579 415 K HA 0.558 4.877 4.320 -0.002 0.000 0.284 415 K C -1.483 174.840 176.600 -0.460 0.000 0.990 415 K CA -1.095 55.038 56.287 -0.257 0.000 0.880 415 K CB 2.211 34.637 32.500 -0.124 0.000 1.488 415 K HN -0.004 nan 8.250 nan 0.000 0.425 416 V N -2.017 117.578 119.914 -0.532 0.000 2.962 416 V HA 0.669 4.787 4.120 -0.002 0.000 0.313 416 V C -1.368 174.675 176.094 -0.085 0.000 1.099 416 V CA -0.933 61.208 62.300 -0.266 0.000 0.971 416 V CB 1.876 33.464 31.823 -0.390 0.000 1.028 416 V HN 0.831 nan 8.190 nan 0.000 0.430 417 K N 2.927 123.369 120.400 0.069 0.000 2.292 417 K HA 0.626 4.945 4.320 -0.002 0.000 0.257 417 K C -1.558 175.148 176.600 0.176 0.000 0.940 417 K CA -0.344 55.994 56.287 0.085 0.000 0.811 417 K CB 2.555 35.086 32.500 0.052 0.000 1.120 417 K HN 0.748 nan 8.250 nan 0.000 0.428 418 F N 3.854 123.826 119.950 0.038 0.000 2.492 418 F HA 0.677 5.202 4.527 -0.003 0.000 0.327 418 F C -1.326 174.524 175.800 0.082 0.000 1.079 418 F CA -0.933 57.109 58.000 0.071 0.000 0.967 418 F CB 1.019 40.071 39.000 0.086 0.000 1.169 418 F HN 0.451 nan 8.300 nan 0.000 0.472 419 L N 6.458 127.210 121.223 -0.784 0.000 2.506 419 L HA 0.492 4.830 4.340 -0.002 0.000 0.257 419 L C -2.075 174.383 176.870 -0.686 0.000 0.964 419 L CA -0.449 54.057 54.840 -0.557 0.000 0.836 419 L CB 1.837 43.733 42.059 -0.272 0.000 1.384 419 L HN 0.853 nan 8.230 nan 0.000 0.410 420 W N 3.329 124.311 121.300 -0.529 0.000 2.844 420 W HA 0.705 5.364 4.660 -0.003 0.000 0.340 420 W C -1.907 174.510 176.519 -0.169 0.000 1.093 420 W CA -0.928 56.228 57.345 -0.314 0.000 1.212 420 W CB 1.408 30.775 29.460 -0.155 0.000 1.422 420 W HN 0.672 nan 8.180 nan 0.000 0.515 421 N N 2.042 120.619 118.700 -0.204 0.000 2.405 421 N HA 0.385 5.123 4.740 -0.002 0.000 0.274 421 N C -1.509 173.919 175.510 -0.136 0.000 1.170 421 N CA -0.345 52.488 53.050 -0.361 0.000 0.848 421 N CB 1.884 40.200 38.487 -0.285 0.000 1.629 421 N HN 0.623 nan 8.380 nan 0.000 0.481 422 N N 0.207 118.810 118.700 -0.162 0.000 2.831 422 N HA 0.468 5.207 4.740 -0.002 0.000 0.276 422 N C -1.300 174.158 175.510 -0.086 0.000 1.416 422 N CA -0.625 52.389 53.050 -0.059 0.000 0.799 422 N CB 0.708 39.223 38.487 0.046 0.000 1.554 422 N HN 0.348 nan 8.380 nan 0.000 0.541 423 N N -0.976 117.691 118.700 -0.055 0.000 2.401 423 N HA 0.268 5.007 4.740 -0.002 0.000 0.264 423 N C -1.209 174.278 175.510 -0.038 0.000 1.238 423 N CA 0.040 53.055 53.050 -0.057 0.000 0.889 423 N CB 0.896 39.349 38.487 -0.057 0.000 1.196 423 N HN 0.298 nan 8.380 nan 0.000 0.511 424 V N 1.245 121.144 119.914 -0.026 0.000 2.914 424 V HA 0.421 4.540 4.120 -0.002 0.000 0.314 424 V C -0.381 175.709 176.094 -0.007 0.000 1.084 424 V CA -0.881 61.413 62.300 -0.010 0.000 0.963 424 V CB 2.881 34.708 31.823 0.007 0.000 1.025 424 V HN 0.010 nan 8.190 nan 0.000 0.432 425 I N 3.344 123.912 120.570 -0.004 0.000 2.471 425 I HA 0.240 4.409 4.170 -0.002 0.000 0.286 425 I C 0.030 176.158 176.117 0.018 0.000 1.079 425 I CA 0.174 61.473 61.300 -0.001 0.000 1.398 425 I CB 0.163 38.160 38.000 -0.004 0.000 1.403 425 I HN 0.654 nan 8.210 nan 0.000 0.530 426 N N 8.723 127.440 118.700 0.028 0.000 2.706 426 N HA 0.291 5.030 4.740 -0.002 0.000 0.240 426 N C -1.654 173.884 175.510 0.046 0.000 1.039 426 N CA -1.034 52.050 53.050 0.056 0.000 0.888 426 N CB 1.055 39.608 38.487 0.109 0.000 1.128 426 N HN 0.405 nan 8.380 nan 0.000 0.512 427 P HA -0.177 nan 4.420 nan 0.000 0.219 427 P C 0.905 178.225 177.300 0.032 0.000 1.146 427 P CA 1.363 64.478 63.100 0.026 0.000 0.808 427 P CB 0.141 31.854 31.700 0.021 0.000 0.779 428 T N -3.509 111.071 114.554 0.044 0.000 3.105 428 T HA 0.227 4.575 4.350 -0.002 0.000 0.253 428 T C 0.764 175.501 174.700 0.062 0.000 1.047 428 T CA -0.406 61.721 62.100 0.045 0.000 0.944 428 T CB -1.002 67.889 68.868 0.040 0.000 1.016 428 T HN 0.000 nan 8.240 nan 0.000 0.544 429 L N 0.398 121.668 121.223 0.078 0.000 3.713 429 L HA -0.075 4.263 4.340 -0.002 0.000 0.499 429 L C -2.198 174.757 176.870 0.143 0.000 1.281 429 L CA -0.568 54.332 54.840 0.100 0.000 0.796 429 L CB -1.831 40.268 42.059 0.066 0.000 1.535 429 L HN 0.362 nan 8.230 nan 0.000 0.851 430 P HA 0.253 nan 4.420 nan 0.000 0.272 430 P C -0.391 177.071 177.300 0.271 0.000 1.223 430 P CA 0.052 63.254 63.100 0.170 0.000 0.784 430 P CB 0.963 32.736 31.700 0.121 0.000 0.923 431 K N 0.835 121.322 120.400 0.144 0.000 2.292 431 K HA 0.555 4.874 4.320 -0.002 0.000 0.257 431 K C -0.907 175.682 176.600 -0.020 0.000 0.940 431 K CA -0.921 55.470 56.287 0.174 0.000 0.811 431 K CB 1.997 34.580 32.500 0.139 0.000 1.120 431 K HN 0.176 nan 8.250 nan 0.000 0.428 432 V N 1.506 121.372 119.914 -0.081 0.000 2.680 432 V HA 0.693 4.812 4.120 -0.002 0.000 0.309 432 V C 0.254 176.376 176.094 0.046 0.000 1.052 432 V CA -0.673 61.468 62.300 -0.266 0.000 0.908 432 V CB 1.894 33.178 31.823 -0.897 0.000 1.001 432 V HN 0.997 nan 8.190 nan 0.000 0.431 433 G N 1.642 110.406 108.800 -0.061 0.000 3.086 433 G HA2 0.856 4.815 3.960 -0.002 0.000 0.282 433 G HA3 0.856 4.815 3.960 -0.002 0.000 0.282 433 G C -1.287 173.262 174.900 -0.586 0.000 1.343 433 G CA -0.278 44.712 45.100 -0.184 0.000 0.895 433 G HN 1.131 nan 8.290 nan 0.000 0.557 434 A N -0.774 121.649 122.820 -0.661 0.000 2.359 434 A HA 0.631 4.949 4.320 -0.002 0.000 0.303 434 A C 0.788 178.229 177.584 -0.239 0.000 1.066 434 A CA 0.339 52.055 52.037 -0.536 0.000 0.730 434 A CB 1.289 19.851 19.000 -0.730 0.000 1.211 434 A HN 1.132 nan 8.150 nan 0.000 0.439 435 T N -0.481 113.986 114.554 -0.145 0.000 2.942 435 T HA 0.155 4.503 4.350 -0.002 0.000 0.265 435 T C 0.655 175.335 174.700 -0.034 0.000 1.062 435 T CA 1.234 63.291 62.100 -0.073 0.000 1.139 435 T CB -0.133 68.703 68.868 -0.053 0.000 0.883 435 T HN 0.634 nan 8.240 nan 0.000 0.468 436 K N 0.069 120.452 120.400 -0.029 0.000 2.543 436 K HA 0.626 4.945 4.320 -0.002 0.000 0.255 436 K C -2.149 174.489 176.600 0.064 0.000 0.934 436 K CA -0.870 55.435 56.287 0.030 0.000 0.810 436 K CB 1.867 34.380 32.500 0.023 0.000 1.315 436 K HN 0.148 nan 8.250 nan 0.000 0.433 437 I N 3.251 123.913 120.570 0.153 0.000 2.478 437 I HA 0.229 4.397 4.170 -0.002 0.000 0.287 437 I C -0.382 175.916 176.117 0.302 0.000 1.042 437 I CA -0.847 60.584 61.300 0.219 0.000 1.067 437 I CB 2.229 40.375 38.000 0.243 0.000 1.233 437 I HN 0.691 nan 8.210 nan 0.000 0.431 438 T N 3.360 118.060 114.554 0.244 0.000 2.824 438 T HA 0.755 5.103 4.350 -0.002 0.000 0.280 438 T C -0.546 174.338 174.700 0.307 0.000 0.995 438 T CA -0.665 61.584 62.100 0.249 0.000 1.009 438 T CB 1.836 70.798 68.868 0.155 0.000 0.955 438 T HN 0.207 nan 8.240 nan 0.000 0.452 439 V N 3.215 123.361 119.914 0.386 0.000 2.540 439 V HA 0.592 4.710 4.120 -0.002 0.000 0.302 439 V C -0.457 175.885 176.094 0.414 0.000 1.035 439 V CA -0.833 61.706 62.300 0.399 0.000 0.873 439 V CB 1.606 33.697 31.823 0.445 0.000 0.992 439 V HN 1.045 nan 8.190 nan 0.000 0.428 440 Q N 3.868 123.887 119.800 0.365 0.000 2.325 440 Q HA 0.497 4.836 4.340 -0.002 0.000 0.270 440 Q C -0.850 175.380 176.000 0.382 0.000 1.020 440 Q CA -0.503 55.505 55.803 0.342 0.000 0.785 440 Q CB 1.595 30.505 28.738 0.286 0.000 1.259 440 Q HN 0.690 nan 8.270 nan 0.000 0.452 441 K N 2.266 122.842 120.400 0.292 0.000 2.185 441 K HA 0.313 4.632 4.320 -0.002 0.000 0.271 441 K C 1.070 177.701 176.600 0.050 0.000 1.013 441 K CA 0.154 56.520 56.287 0.131 0.000 0.943 441 K CB 0.964 33.527 32.500 0.105 0.000 0.998 441 K HN 0.891 nan 8.250 nan 0.000 0.468 442 G N 2.091 110.946 108.800 0.092 0.000 2.442 442 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.219 442 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.219 442 G C 0.777 175.647 174.900 -0.049 0.000 1.141 442 G CA 0.831 45.925 45.100 -0.010 0.000 0.763 442 G HN 0.712 nan 8.290 nan 0.000 0.554 443 E N 0.039 120.245 120.200 0.010 0.000 2.498 443 E HA 0.117 4.465 4.350 -0.002 0.000 0.203 443 E C -0.021 176.584 176.600 0.008 0.000 1.013 443 E CA -0.118 56.283 56.400 0.002 0.000 0.927 443 E CB 0.514 30.227 29.700 0.022 0.000 1.012 443 E HN 0.524 nan 8.360 nan 0.000 0.482 444 E N 0.390 120.600 120.200 0.016 0.000 2.191 444 E HA 0.266 4.615 4.350 -0.002 0.000 0.278 444 E C 0.774 177.367 176.600 -0.012 0.000 0.972 444 E CA -0.116 56.298 56.400 0.024 0.000 0.804 444 E CB 1.466 31.216 29.700 0.083 0.000 1.110 444 E HN -0.006 nan 8.360 nan 0.000 0.394 445 K N 1.966 122.351 120.400 -0.025 0.000 2.228 445 K HA -0.031 4.288 4.320 -0.002 0.000 0.202 445 K C 1.236 177.799 176.600 -0.062 0.000 1.051 445 K CA 1.098 57.360 56.287 -0.041 0.000 0.960 445 K CB -0.057 32.422 32.500 -0.034 0.000 0.743 445 K HN 0.427 nan 8.250 nan 0.000 0.458 446 T N 1.365 115.861 114.554 -0.097 0.000 2.851 446 T HA 0.429 4.777 4.350 -0.002 0.000 0.298 446 T C -0.275 174.294 174.700 -0.218 0.000 0.977 446 T CA -0.324 61.663 62.100 -0.189 0.000 1.126 446 T CB 0.461 69.152 68.868 -0.295 0.000 0.916 446 T HN 0.143 nan 8.240 nan 0.000 0.529 447 V N 6.800 126.613 119.914 -0.167 0.000 2.509 447 V HA 0.361 4.480 4.120 -0.002 0.000 0.284 447 V C -0.606 175.386 176.094 -0.169 0.000 1.047 447 V CA -0.726 61.533 62.300 -0.069 0.000 0.952 447 V CB 0.643 32.470 31.823 0.005 0.000 0.988 447 V HN 0.810 nan 8.190 nan 0.000 0.469 448 Y N 2.960 123.280 120.300 0.033 0.000 2.320 448 Y HA 0.446 4.994 4.550 -0.003 0.000 0.334 448 Y C 0.640 176.418 175.900 -0.203 0.000 1.055 448 Y CA -0.576 57.464 58.100 -0.101 0.000 1.143 448 Y CB 1.081 39.572 38.460 0.053 0.000 1.193 448 Y HN 0.546 nan 8.280 nan 0.000 0.477 449 N N 3.899 122.423 118.700 -0.293 0.000 2.372 449 N HA 0.383 5.121 4.740 -0.002 0.000 0.285 449 N C -1.580 173.617 175.510 -0.522 0.000 1.008 449 N CA -0.461 52.446 53.050 -0.238 0.000 0.880 449 N CB 1.523 39.940 38.487 -0.116 0.000 1.239 449 N HN 0.408 nan 8.380 nan 0.000 0.484 450 F N 0.434 120.444 119.950 0.100 0.000 2.508 450 F HA 0.534 5.059 4.527 -0.003 0.000 0.325 450 F C 0.349 176.175 175.800 0.043 0.000 1.090 450 F CA -0.730 57.315 58.000 0.076 0.000 0.945 450 F CB 1.494 40.545 39.000 0.085 0.000 1.156 450 F HN 0.181 nan 8.300 nan 0.000 0.463 451 c N 0.964 119.680 118.600 0.193 0.000 2.889 451 c HA 0.864 5.433 4.570 -0.002 0.000 0.307 451 c C -0.419 173.716 174.090 0.076 0.000 1.251 451 c CA -0.727 55.658 56.329 0.093 0.000 1.593 451 c CB 1.859 44.399 42.510 0.049 0.000 2.104 451 c HN 0.846 nan 8.230 nan 0.000 0.476 452 S N 0.239 115.957 115.700 0.030 0.000 2.543 452 S HA 0.425 4.894 4.470 -0.002 0.000 0.274 452 S C -0.905 173.690 174.600 -0.007 0.000 1.149 452 S CA -0.256 57.953 58.200 0.014 0.000 0.866 452 S CB 1.237 64.441 63.200 0.007 0.000 1.111 452 S HN 0.752 nan 8.310 nan 0.000 0.457 453 E N 1.971 122.169 120.200 -0.002 0.000 2.569 453 E HA 0.275 4.624 4.350 -0.002 0.000 0.205 453 E C -0.954 175.643 176.600 -0.005 0.000 1.006 453 E CA -0.016 56.379 56.400 -0.008 0.000 0.985 453 E CB 0.467 30.165 29.700 -0.004 0.000 1.060 453 E HN 0.550 nan 8.360 nan 0.000 0.460 454 D N 0.442 120.841 120.400 -0.001 0.000 2.268 454 D HA 0.332 4.970 4.640 -0.002 0.000 0.249 454 D C -0.084 176.224 176.300 0.012 0.000 1.008 454 D CA -0.156 53.852 54.000 0.013 0.000 0.939 454 D CB 1.393 42.210 40.800 0.028 0.000 1.170 454 D HN -0.075 nan 8.370 nan 0.000 0.468 455 T N -2.269 112.310 114.554 0.041 0.000 2.916 455 T HA 0.728 5.077 4.350 -0.002 0.000 0.292 455 T C -0.577 174.206 174.700 0.140 0.000 1.064 455 T CA -0.863 61.281 62.100 0.074 0.000 1.011 455 T CB 1.171 70.067 68.868 0.047 0.000 1.152 455 T HN 0.227 nan 8.240 nan 0.000 0.510 456 V N -0.984 119.076 119.914 0.245 0.000 2.876 456 V HA 0.732 4.850 4.120 -0.002 0.000 0.312 456 V C 0.038 176.370 176.094 0.396 0.000 1.085 456 V CA -1.545 60.921 62.300 0.276 0.000 0.945 456 V CB 1.689 33.680 31.823 0.280 0.000 1.017 456 V HN 0.962 nan 8.190 nan 0.000 0.428 457 R N 1.082 121.730 120.500 0.248 0.000 2.861 457 R HA 0.150 4.489 4.340 -0.002 0.000 0.268 457 R C 0.413 176.736 176.300 0.038 0.000 1.027 457 R CA -0.003 56.221 56.100 0.206 0.000 1.163 457 R CB 0.341 30.684 30.300 0.071 0.000 1.060 457 R HN 1.016 nan 8.270 nan 0.000 0.483 458 E N 1.079 121.114 120.200 -0.274 0.000 2.481 458 E HA -0.187 4.161 4.350 -0.002 0.000 0.263 458 E C -0.328 175.895 176.600 -0.628 0.000 0.992 458 E CA 0.344 56.105 56.400 -1.066 0.000 0.938 458 E CB 0.277 29.412 29.700 -0.942 0.000 0.933 458 E HN 0.373 nan 8.360 nan 0.000 0.453 459 D N 1.991 121.982 120.400 -0.682 0.000 2.723 459 D HA -0.148 4.491 4.640 -0.002 0.000 0.236 459 D C -1.414 174.745 176.300 -0.234 0.000 1.138 459 D CA 1.258 55.029 54.000 -0.380 0.000 0.676 459 D CB -0.948 39.668 40.800 -0.306 0.000 1.069 459 D HN 0.349 nan 8.370 nan 0.000 0.430 460 T N 0.358 114.797 114.554 -0.193 0.000 2.921 460 T HA 0.492 4.840 4.350 -0.002 0.000 0.297 460 T C 0.279 174.965 174.700 -0.024 0.000 1.013 460 T CA -0.658 61.393 62.100 -0.082 0.000 0.990 460 T CB 1.443 70.287 68.868 -0.040 0.000 1.023 460 T HN 0.040 nan 8.240 nan 0.000 0.447 461 L N 3.416 124.630 121.223 -0.014 0.000 2.313 461 L HA 0.424 4.763 4.340 -0.002 0.000 0.282 461 L C -0.333 176.573 176.870 0.060 0.000 1.092 461 L CA -0.703 54.145 54.840 0.013 0.000 0.831 461 L CB 0.535 42.585 42.059 -0.015 0.000 1.159 461 L HN 0.386 nan 8.230 nan 0.000 0.442 462 L N 3.968 125.277 121.223 0.144 0.000 2.272 462 L HA 0.394 4.732 4.340 -0.002 0.000 0.289 462 L C 0.003 176.932 176.870 0.098 0.000 1.032 462 L CA 0.317 55.251 54.840 0.156 0.000 0.810 462 L CB 1.510 43.738 42.059 0.282 0.000 1.205 462 L HN 0.430 nan 8.230 nan 0.000 0.422 463 T N 6.541 121.109 114.554 0.023 0.000 2.743 463 T HA 0.539 4.888 4.350 -0.002 0.000 0.293 463 T C -0.280 174.420 174.700 0.001 0.000 0.945 463 T CA -0.132 61.947 62.100 -0.035 0.000 1.030 463 T CB 0.334 69.143 68.868 -0.099 0.000 0.912 463 T HN 0.331 nan 8.240 nan 0.000 0.483 464 L N 4.032 125.257 121.223 0.003 0.000 2.317 464 L HA 0.561 4.900 4.340 -0.002 0.000 0.281 464 L C 1.023 177.963 176.870 0.117 0.000 1.024 464 L CA -0.490 54.391 54.840 0.068 0.000 0.810 464 L CB 1.596 43.723 42.059 0.113 0.000 1.240 464 L HN 0.731 nan 8.230 nan 0.000 0.427 465 T N 0.141 114.817 114.554 0.203 0.000 2.949 465 T HA 0.689 5.038 4.350 -0.002 0.000 0.287 465 T C -2.721 172.205 174.700 0.376 0.000 1.034 465 T CA -2.547 59.723 62.100 0.283 0.000 1.018 465 T CB 1.603 70.554 68.868 0.139 0.000 1.135 465 T HN 0.191 nan 8.240 nan 0.000 0.532 466 P HA 0.168 nan 4.420 nan 0.000 0.264 466 P C -0.213 177.089 177.300 0.003 0.000 1.183 466 P CA -0.424 62.685 63.100 0.015 0.000 0.763 466 P CB 0.015 31.719 31.700 0.007 0.000 0.807 467 c N 5.523 124.083 118.600 -0.067 0.000 2.642 467 c HA 0.155 4.723 4.570 -0.002 0.000 0.420 467 c C -0.964 173.111 174.090 -0.025 0.000 1.349 467 c CA -0.450 55.861 56.329 -0.030 0.000 1.821 467 c CB -1.255 41.228 42.510 -0.046 0.000 2.637 467 c HN 0.599 nan 8.230 nan 0.000 0.605 468 P HA 0.000 nan 4.420 nan 0.000 0.216 468 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 468 P CB 0.000 31.700 31.700 -0.000 0.000 0.726