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 2ex3_1_G DATA FIRST_RESID 6 DATA SEQUENCE RKMYSCAFET TTKVEDCRVW AYGYMNIEDH SEYKIGNSLD EFMAWVLKVQ DATA SEQUENCE ADLYFHNLKF AGAFIINWLE RNGFKWSADG LPNTYNTIIS RMGQWYMIDI DATA SEQUENCE CLGYKGKRKI HTVIYDSLKK LPFPVKKIAK DFKLTVLKGD IDYHKERPVG DATA SEQUENCE YKITPEEYAY IKNDIQIIAE ALLIQFKQGL DRMTAGSDSL KGFKDIITTK DATA SEQUENCE KFKKVFPTLS LGLDKEVRYA YRGGFTWLND RFKEKEIGEG MVFDVNSLYP DATA SEQUENCE AQMYSRLLPY GEPIVFEGKY VWDEDYPLHI QHIRCEFELK EGYIPTIQIK DATA SEQUENCE RSRFYKGNEY LKSSGGEIAD LWLSNVDLEL MKEHYDLYNV EYISGLKFKA DATA SEQUENCE TTGLFKDFID KWTYIKTTSE GAIKQLAKLM LNSLYGKFAS NPDVTGKVPY DATA SEQUENCE LKENGALGFR LGEEETKDPV YTPMGVFITA WARYTTITAA QACYDRIIYC DATA SEQUENCE DTDSIHLTGT EIPDVIKDIV DPKKLGYWAH ESTFKRAKYL RQKTYIQDIY DATA SEQUENCE MKEVDGKLVE GSPDDYTDIK FSVKCAGMTD KIKKEVTFEN FKVGFSRKMK DATA SEQUENCE PKPVQVPGGV VLVDDTFTIK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.288 176.300 -0.020 0.000 0.893 6 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 6 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 7 K N 2.740 123.144 120.400 0.007 0.000 2.107 7 K HA 0.540 4.860 4.320 0.000 0.000 0.251 7 K C 0.285 176.901 176.600 0.027 0.000 1.012 7 K CA -0.320 55.965 56.287 -0.004 0.000 0.920 7 K CB 0.888 33.432 32.500 0.072 0.000 1.033 7 K HN 0.332 nan 8.250 nan 0.000 0.478 8 M N 1.628 121.173 119.600 -0.092 0.000 2.393 8 M HA 0.368 4.849 4.480 0.000 0.000 0.299 8 M C -1.440 174.830 176.300 -0.051 0.000 1.103 8 M CA -0.788 54.557 55.300 0.076 0.000 0.910 8 M CB 1.520 34.140 32.600 0.033 0.000 1.659 8 M HN 0.392 nan 8.290 nan 0.000 0.445 9 Y N -0.118 120.367 120.300 0.307 0.000 2.462 9 Y HA 0.495 5.046 4.550 0.000 0.000 0.346 9 Y C 0.056 176.131 175.900 0.292 0.000 0.976 9 Y CA -0.774 57.511 58.100 0.308 0.000 1.044 9 Y CB 2.374 41.062 38.460 0.381 0.000 1.230 9 Y HN 0.633 nan 8.280 nan 0.000 0.455 10 S N 2.470 118.365 115.700 0.324 0.000 2.452 10 S HA 0.628 5.098 4.470 0.000 0.000 0.284 10 S C -0.886 173.746 174.600 0.053 0.000 1.171 10 S CA -0.331 57.966 58.200 0.162 0.000 1.064 10 S CB -0.465 62.769 63.200 0.057 0.000 0.967 10 S HN 0.693 nan 8.310 nan 0.000 0.484 11 C N 3.782 122.954 119.300 -0.213 0.000 2.614 11 C HA 1.014 5.474 4.460 0.000 0.000 0.320 11 C C 0.206 174.735 174.990 -0.768 0.000 1.200 11 C CA -0.653 58.017 59.018 -0.579 0.000 1.700 11 C CB 0.764 27.872 27.740 -1.054 0.000 2.275 11 C HN 1.025 nan 8.230 nan 0.000 0.492 12 A N 1.214 123.708 122.820 -0.542 0.000 2.574 12 A HA 0.886 5.206 4.320 0.000 0.000 0.297 12 A C -1.360 176.155 177.584 -0.116 0.000 1.062 12 A CA -0.363 51.539 52.037 -0.225 0.000 0.686 12 A CB 0.851 19.781 19.000 -0.116 0.000 1.285 12 A HN 0.746 nan 8.150 nan 0.000 0.403 13 F N 0.647 120.626 119.950 0.049 0.000 2.523 13 F HA 0.620 5.147 4.527 0.000 0.000 0.329 13 F C 0.361 176.005 175.800 -0.260 0.000 1.061 13 F CA -0.780 57.112 58.000 -0.180 0.000 0.967 13 F CB 1.932 40.765 39.000 -0.278 0.000 1.218 13 F HN 0.443 nan 8.300 nan 0.000 0.480 14 E N 1.207 121.233 120.200 -0.291 0.000 2.248 14 E HA 0.377 4.727 4.350 0.000 0.000 0.267 14 E C -0.889 175.321 176.600 -0.650 0.000 0.877 14 E CA -0.451 55.654 56.400 -0.492 0.000 0.759 14 E CB 2.329 31.437 29.700 -0.986 0.000 1.182 14 E HN 0.703 nan 8.360 nan 0.000 0.418 15 T N -1.611 112.861 114.554 -0.137 0.000 2.901 15 T HA 0.590 4.940 4.350 0.000 0.000 0.293 15 T C 0.220 175.157 174.700 0.395 0.000 1.084 15 T CA -0.822 61.281 62.100 0.005 0.000 1.008 15 T CB 1.437 70.106 68.868 -0.332 0.000 1.170 15 T HN 0.330 nan 8.240 nan 0.000 0.509 16 T N -0.792 113.975 114.554 0.354 0.000 2.882 16 T HA 0.424 4.774 4.350 0.000 0.000 0.287 16 T C 0.950 175.767 174.700 0.195 0.000 1.014 16 T CA -0.464 61.788 62.100 0.253 0.000 1.049 16 T CB 0.635 69.602 68.868 0.164 0.000 1.001 16 T HN 0.727 nan 8.240 nan 0.000 0.525 17 T N -0.546 114.078 114.554 0.116 0.000 3.069 17 T HA 0.214 4.564 4.350 0.000 0.000 0.252 17 T C 0.359 175.090 174.700 0.050 0.000 1.053 17 T CA -0.252 61.897 62.100 0.082 0.000 0.964 17 T CB -0.076 68.809 68.868 0.027 0.000 1.005 17 T HN 0.497 nan 8.240 nan 0.000 0.532 18 K N 1.334 121.763 120.400 0.048 0.000 2.258 18 K HA 0.406 4.726 4.320 0.000 0.000 0.284 18 K C 0.838 177.457 176.600 0.031 0.000 1.051 18 K CA -0.409 55.893 56.287 0.024 0.000 0.923 18 K CB 1.694 34.201 32.500 0.011 0.000 1.046 18 K HN -0.172 nan 8.250 nan 0.000 0.474 19 V N 2.932 122.856 119.914 0.017 0.000 2.324 19 V HA -0.292 3.828 4.120 0.000 0.000 0.250 19 V C 1.448 177.545 176.094 0.006 0.000 1.060 19 V CA 1.956 64.262 62.300 0.010 0.000 1.042 19 V CB -0.495 31.330 31.823 0.004 0.000 0.650 19 V HN 0.763 nan 8.190 nan 0.000 0.450 20 E N -0.083 120.121 120.200 0.007 0.000 2.318 20 E HA 0.010 4.360 4.350 0.000 0.000 0.193 20 E C 0.639 177.247 176.600 0.014 0.000 0.998 20 E CA 0.592 56.996 56.400 0.006 0.000 0.859 20 E CB -0.091 29.611 29.700 0.004 0.000 0.812 20 E HN 0.577 nan 8.360 nan 0.000 0.492 21 D N 0.212 120.627 120.400 0.024 0.000 2.378 21 D HA 0.176 4.816 4.640 0.000 0.000 0.265 21 D C -1.757 174.583 176.300 0.066 0.000 1.229 21 D CA -0.838 53.185 54.000 0.039 0.000 0.914 21 D CB 0.632 41.449 40.800 0.029 0.000 1.140 21 D HN 0.126 nan 8.370 nan 0.000 0.516 22 C N 6.959 126.308 119.300 0.081 0.000 2.356 22 C HA 0.869 5.329 4.460 0.000 0.000 0.324 22 C C -0.748 174.374 174.990 0.220 0.000 1.167 22 C CA -0.417 58.686 59.018 0.142 0.000 1.420 22 C CB -0.635 27.152 27.740 0.079 0.000 2.036 22 C HN 0.758 nan 8.230 nan 0.000 0.435 23 R N 3.656 124.329 120.500 0.287 0.000 2.733 23 R HA 0.663 5.003 4.340 0.000 0.000 0.272 23 R C -1.966 174.382 176.300 0.080 0.000 1.029 23 R CA -0.778 55.471 56.100 0.248 0.000 0.888 23 R CB 0.924 31.318 30.300 0.158 0.000 1.251 23 R HN 0.304 nan 8.270 nan 0.000 0.464 24 V N 2.879 122.722 119.914 -0.118 0.000 2.470 24 V HA 0.089 4.209 4.120 0.000 0.000 0.276 24 V C 0.776 176.831 176.094 -0.067 0.000 1.040 24 V CA -0.155 61.928 62.300 -0.361 0.000 1.008 24 V CB 0.482 31.896 31.823 -0.681 0.000 0.990 24 V HN 0.870 nan 8.190 nan 0.000 0.477 25 W N 3.853 125.108 121.300 -0.075 0.000 3.013 25 W HA 0.673 5.333 4.660 0.000 0.000 0.280 25 W C 0.021 176.586 176.519 0.075 0.000 1.249 25 W CA 0.314 57.675 57.345 0.025 0.000 1.577 25 W CB 0.289 29.762 29.460 0.021 0.000 1.057 25 W HN 0.585 nan 8.180 nan 0.000 0.613 26 A N 1.463 123.993 122.820 -0.482 0.000 2.547 26 A HA 0.631 4.951 4.320 0.000 0.000 0.297 26 A C -2.000 175.441 177.584 -0.239 0.000 1.056 26 A CA -0.669 51.125 52.037 -0.405 0.000 0.688 26 A CB 0.860 19.398 19.000 -0.770 0.000 1.282 26 A HN 0.377 nan 8.150 nan 0.000 0.400 27 Y N -0.262 119.923 120.300 -0.192 0.000 2.545 27 Y HA 0.880 5.431 4.550 0.000 0.000 0.348 27 Y C -0.057 175.730 175.900 -0.188 0.000 1.002 27 Y CA -0.910 57.113 58.100 -0.128 0.000 1.039 27 Y CB 1.633 40.013 38.460 -0.133 0.000 1.271 27 Y HN 1.147 nan 8.280 nan 0.000 0.467 28 G N 2.001 110.740 108.800 -0.102 0.000 2.740 28 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 28 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 28 G C -2.370 172.510 174.900 -0.033 0.000 1.439 28 G CA -0.931 44.044 45.100 -0.207 0.000 1.066 28 G HN 0.988 nan 8.290 nan 0.000 0.527 29 Y N -0.135 120.140 120.300 -0.041 0.000 2.545 29 Y HA 0.871 5.421 4.550 0.000 0.000 0.348 29 Y C -0.635 175.338 175.900 0.122 0.000 1.002 29 Y CA -2.172 55.931 58.100 0.004 0.000 1.039 29 Y CB 2.327 40.695 38.460 -0.153 0.000 1.271 29 Y HN 0.615 nan 8.280 nan 0.000 0.467 30 M N 3.850 123.734 119.600 0.474 0.000 2.322 30 M HA 0.352 4.832 4.480 0.000 0.000 0.286 30 M C -1.665 174.850 176.300 0.359 0.000 1.111 30 M CA -0.691 54.839 55.300 0.383 0.000 0.941 30 M CB 1.762 34.449 32.600 0.145 0.000 1.671 30 M HN 0.917 nan 8.290 nan 0.000 0.470 31 N N 4.450 123.290 118.700 0.233 0.000 2.429 31 N HA 0.084 4.825 4.740 0.000 0.000 0.271 31 N C 0.673 176.215 175.510 0.053 0.000 1.272 31 N CA 0.433 53.393 53.050 -0.150 0.000 0.921 31 N CB 0.361 38.780 38.487 -0.113 0.000 1.128 31 N HN 0.812 nan 8.380 nan 0.000 0.481 32 I N 2.774 123.344 120.570 0.000 0.000 2.423 32 I HA -0.231 3.939 4.170 0.000 0.000 0.254 32 I C 1.652 177.828 176.117 0.099 0.000 1.151 32 I CA 1.169 62.551 61.300 0.137 0.000 1.421 32 I CB 0.039 38.093 38.000 0.090 0.000 1.079 32 I HN 0.603 nan 8.210 nan 0.000 0.431 33 E N -0.374 119.797 120.200 -0.048 0.000 2.318 33 E HA -0.087 4.263 4.350 0.000 0.000 0.193 33 E C 0.046 176.554 176.600 -0.153 0.000 0.998 33 E CA 0.306 56.647 56.400 -0.099 0.000 0.859 33 E CB 0.377 30.014 29.700 -0.105 0.000 0.812 33 E HN 0.216 nan 8.360 nan 0.000 0.492 34 D N -0.890 119.442 120.400 -0.114 0.000 2.328 34 D HA 0.084 4.724 4.640 0.000 0.000 0.243 34 D C -0.311 176.004 176.300 0.025 0.000 1.324 34 D CA -0.318 53.621 54.000 -0.102 0.000 0.966 34 D CB 0.166 40.947 40.800 -0.032 0.000 1.324 34 D HN 0.044 nan 8.370 nan 0.000 0.549 35 H N 0.803 119.891 119.070 0.029 0.000 2.561 35 H HA -0.014 4.542 4.556 0.000 0.000 0.278 35 H C 1.877 177.253 175.328 0.079 0.000 1.014 35 H CA 0.865 56.934 56.048 0.035 0.000 1.211 35 H CB 0.466 30.223 29.762 -0.007 0.000 1.365 35 H HN 0.347 nan 8.280 nan 0.000 0.594 36 S N 0.354 116.161 115.700 0.178 0.000 2.522 36 S HA -0.113 4.357 4.470 0.000 0.000 0.227 36 S C 0.914 175.666 174.600 0.254 0.000 0.986 36 S CA 0.099 58.416 58.200 0.195 0.000 0.929 36 S CB 0.158 63.428 63.200 0.118 0.000 0.769 36 S HN 0.434 nan 8.310 nan 0.000 0.529 37 E N 0.781 121.124 120.200 0.237 0.000 2.028 37 E HA 0.390 4.740 4.350 0.000 0.000 0.266 37 E C -1.225 175.568 176.600 0.323 0.000 0.962 37 E CA -0.856 55.686 56.400 0.237 0.000 0.784 37 E CB 0.410 30.244 29.700 0.223 0.000 1.114 37 E HN 0.664 nan 8.360 nan 0.000 0.414 38 Y N 1.727 122.058 120.300 0.051 0.000 2.625 38 Y HA 0.686 5.236 4.550 0.000 0.000 0.338 38 Y C -1.649 174.059 175.900 -0.320 0.000 1.123 38 Y CA -1.376 56.665 58.100 -0.097 0.000 1.046 38 Y CB 1.362 39.765 38.460 -0.096 0.000 1.299 38 Y HN 0.164 nan 8.280 nan 0.000 0.464 39 K N 2.329 122.247 120.400 -0.803 0.000 2.525 39 K HA 0.697 5.017 4.320 0.000 0.000 0.254 39 K C -2.467 173.685 176.600 -0.747 0.000 0.934 39 K CA -0.409 55.323 56.287 -0.924 0.000 0.802 39 K CB 1.852 33.641 32.500 -1.184 0.000 1.295 39 K HN 0.860 nan 8.250 nan 0.000 0.433 40 I N 3.160 123.378 120.570 -0.586 0.000 2.466 40 I HA 0.662 4.832 4.170 0.000 0.000 0.289 40 I C 0.028 175.770 176.117 -0.625 0.000 1.026 40 I CA -0.543 60.363 61.300 -0.656 0.000 1.078 40 I CB 2.300 39.882 38.000 -0.696 0.000 1.249 40 I HN 0.793 nan 8.210 nan 0.000 0.429 41 G N 3.155 111.305 108.800 -1.084 0.000 2.949 41 G HA2 0.343 4.303 3.960 0.000 0.000 0.285 41 G HA3 0.343 4.303 3.960 0.000 0.000 0.285 41 G C -0.624 174.072 174.900 -0.339 0.000 1.395 41 G CA -0.481 44.230 45.100 -0.649 0.000 0.901 41 G HN 0.592 nan 8.290 nan 0.000 0.519 42 N N -1.395 117.334 118.700 0.048 0.000 2.299 42 N HA 0.194 4.934 4.740 0.000 0.000 0.246 42 N C -0.472 175.180 175.510 0.236 0.000 1.254 42 N CA -0.163 52.988 53.050 0.169 0.000 0.879 42 N CB 1.215 39.825 38.487 0.205 0.000 1.214 42 N HN 0.395 nan 8.380 nan 0.000 0.510 43 S N 0.402 116.294 115.700 0.321 0.000 2.614 43 S HA 0.378 4.848 4.470 0.000 0.000 0.288 43 S C 0.422 175.104 174.600 0.137 0.000 1.137 43 S CA -0.702 57.629 58.200 0.218 0.000 0.992 43 S CB 1.005 64.322 63.200 0.195 0.000 1.026 43 S HN 0.095 nan 8.310 nan 0.000 0.486 44 L N 4.687 125.915 121.223 0.007 0.000 2.093 44 L HA 0.106 4.447 4.340 0.000 0.000 0.208 44 L C 1.470 178.228 176.870 -0.186 0.000 1.085 44 L CA 2.217 56.963 54.840 -0.157 0.000 0.755 44 L CB -0.768 41.170 42.059 -0.202 0.000 0.904 44 L HN 0.765 nan 8.230 nan 0.000 0.435 45 D N -0.545 119.845 120.400 -0.017 0.000 2.149 45 D HA -0.237 4.403 4.640 0.000 0.000 0.198 45 D C 2.077 178.367 176.300 -0.017 0.000 0.990 45 D CA 1.466 55.501 54.000 0.059 0.000 0.839 45 D CB -0.025 40.922 40.800 0.244 0.000 0.948 45 D HN 0.535 nan 8.370 nan 0.000 0.460 46 E N -0.818 119.394 120.200 0.021 0.000 2.077 46 E HA -0.188 4.162 4.350 0.000 0.000 0.193 46 E C 1.803 178.342 176.600 -0.101 0.000 0.989 46 E CA 0.559 56.986 56.400 0.044 0.000 0.800 46 E CB -0.123 29.695 29.700 0.196 0.000 0.746 46 E HN 0.266 nan 8.360 nan 0.000 0.452 47 F N 0.848 120.454 119.950 -0.574 0.000 2.075 47 F HA -0.210 4.317 4.527 0.000 0.000 0.297 47 F C 2.145 177.777 175.800 -0.280 0.000 1.113 47 F CA 1.389 58.967 58.000 -0.702 0.000 1.218 47 F CB -0.180 38.243 39.000 -0.962 0.000 0.984 47 F HN 0.049 nan 8.300 nan 0.000 0.472 48 M N 0.511 119.805 119.600 -0.510 0.000 2.213 48 M HA -0.136 4.344 4.480 0.000 0.000 0.263 48 M C 2.465 178.454 176.300 -0.517 0.000 1.062 48 M CA 1.471 56.298 55.300 -0.788 0.000 1.105 48 M CB -2.050 29.525 32.600 -1.707 0.000 1.385 48 M HN 0.357 nan 8.290 nan 0.000 0.417 49 A N -0.945 121.711 122.820 -0.273 0.000 1.902 49 A HA -0.227 4.094 4.320 0.000 0.000 0.217 49 A C 2.058 179.582 177.584 -0.101 0.000 1.181 49 A CA 1.626 53.614 52.037 -0.081 0.000 0.623 49 A CB -1.276 17.738 19.000 0.023 0.000 0.818 49 A HN 0.689 nan 8.150 nan 0.000 0.443 50 W N 0.699 121.800 121.300 -0.331 0.000 2.381 50 W HA -0.141 4.519 4.660 0.000 0.000 0.301 50 W C 1.860 178.076 176.519 -0.505 0.000 1.205 50 W CA 2.019 59.136 57.345 -0.379 0.000 1.285 50 W CB -0.358 28.864 29.460 -0.397 0.000 1.133 50 W HN 0.093 nan 8.180 nan 0.000 0.521 51 V N 1.583 121.092 119.914 -0.675 0.000 2.332 51 V HA -0.337 3.783 4.120 0.000 0.000 0.248 51 V C 2.278 178.001 176.094 -0.619 0.000 1.055 51 V CA 2.135 63.928 62.300 -0.845 0.000 1.038 51 V CB -1.055 30.346 31.823 -0.702 0.000 0.651 51 V HN 0.244 nan 8.190 nan 0.000 0.450 52 L N -0.956 120.025 121.223 -0.403 0.000 2.465 52 L HA -0.068 4.272 4.340 0.000 0.000 0.224 52 L C 2.350 179.076 176.870 -0.240 0.000 1.145 52 L CA 1.159 55.861 54.840 -0.231 0.000 0.834 52 L CB -0.435 41.594 42.059 -0.050 0.000 0.944 52 L HN 0.301 nan 8.230 nan 0.000 0.451 53 K N -0.441 119.748 120.400 -0.352 0.000 2.214 53 K HA 0.014 4.334 4.320 0.000 0.000 0.201 53 K C 1.982 178.346 176.600 -0.393 0.000 1.049 53 K CA 0.875 56.982 56.287 -0.299 0.000 0.978 53 K CB 0.231 32.598 32.500 -0.221 0.000 0.842 53 K HN 0.176 nan 8.250 nan 0.000 0.474 54 V N -0.051 119.450 119.914 -0.688 0.000 2.759 54 V HA -0.142 3.979 4.120 0.000 0.000 0.256 54 V C 0.443 176.285 176.094 -0.420 0.000 1.080 54 V CA 0.796 62.697 62.300 -0.664 0.000 1.101 54 V CB -1.083 30.027 31.823 -1.188 0.000 0.698 54 V HN 0.381 nan 8.190 nan 0.000 0.477 55 Q N -0.162 119.394 119.800 -0.407 0.000 2.439 55 Q HA -0.193 4.147 4.340 0.000 0.000 0.325 55 Q C 0.203 176.027 176.000 -0.292 0.000 1.372 55 Q CA 0.432 56.045 55.803 -0.316 0.000 0.909 55 Q CB -1.712 26.897 28.738 -0.216 0.000 1.167 55 Q HN 1.022 nan 8.270 nan 0.000 0.418 56 A N -0.010 122.619 122.820 -0.318 0.000 2.443 56 A HA 0.710 5.031 4.320 0.000 0.000 0.278 56 A C -0.981 176.514 177.584 -0.148 0.000 1.252 56 A CA -0.798 51.141 52.037 -0.164 0.000 0.816 56 A CB 1.188 20.181 19.000 -0.011 0.000 1.369 56 A HN 0.156 nan 8.150 nan 0.000 0.446 57 D N 1.169 121.576 120.400 0.012 0.000 2.280 57 D HA 0.538 5.178 4.640 0.000 0.000 0.236 57 D C -0.820 175.544 176.300 0.108 0.000 1.082 57 D CA 0.314 54.332 54.000 0.030 0.000 0.834 57 D CB 1.176 42.107 40.800 0.217 0.000 1.100 57 D HN 0.374 nan 8.370 nan 0.000 0.486 58 L N 2.311 123.502 121.223 -0.053 0.000 2.329 58 L HA 0.442 4.782 4.340 0.000 0.000 0.279 58 L C -0.845 175.995 176.870 -0.050 0.000 1.014 58 L CA -1.033 53.860 54.840 0.088 0.000 0.814 58 L CB 1.010 43.137 42.059 0.114 0.000 1.257 58 L HN 0.243 nan 8.230 nan 0.000 0.424 59 Y N 1.986 122.410 120.300 0.207 0.000 2.328 59 Y HA 0.488 5.038 4.550 0.000 0.000 0.336 59 Y C -0.435 175.490 175.900 0.042 0.000 0.960 59 Y CA -0.351 57.882 58.100 0.222 0.000 1.134 59 Y CB 1.612 40.217 38.460 0.241 0.000 1.166 59 Y HN 0.293 nan 8.280 nan 0.000 0.464 60 F N 1.270 121.350 119.950 0.217 0.000 2.443 60 F HA 0.294 4.822 4.527 0.000 0.000 0.335 60 F C 0.085 175.975 175.800 0.150 0.000 1.104 60 F CA -0.939 57.125 58.000 0.106 0.000 1.013 60 F CB 1.070 40.057 39.000 -0.022 0.000 1.136 60 F HN 0.475 nan 8.300 nan 0.000 0.470 61 H N 3.514 122.699 119.070 0.193 0.000 2.911 61 H HA 0.214 4.770 4.556 0.000 0.000 0.273 61 H C -0.253 175.133 175.328 0.097 0.000 1.157 61 H CA -0.020 56.098 56.048 0.116 0.000 1.402 61 H CB -0.088 29.701 29.762 0.045 0.000 1.463 61 H HN 0.568 nan 8.280 nan 0.000 0.475 62 N N 3.866 122.491 118.700 -0.124 0.000 2.682 62 N HA -0.182 4.558 4.740 0.000 0.000 0.269 62 N C -0.024 175.470 175.510 -0.026 0.000 1.193 62 N CA 0.247 53.244 53.050 -0.089 0.000 0.660 62 N CB -1.172 37.260 38.487 -0.091 0.000 0.905 62 N HN 0.520 nan 8.380 nan 0.000 0.558 63 L N 2.657 123.860 121.223 -0.033 0.000 2.141 63 L HA 0.071 4.411 4.340 0.000 0.000 0.209 63 L C 2.285 178.904 176.870 -0.418 0.000 1.094 63 L CA 2.316 57.097 54.840 -0.098 0.000 0.763 63 L CB -0.562 41.551 42.059 0.091 0.000 0.908 63 L HN 0.613 nan 8.230 nan 0.000 0.437 64 K N -1.322 118.788 120.400 -0.482 0.000 2.107 64 K HA -0.305 4.015 4.320 0.000 0.000 0.211 64 K C 2.116 178.231 176.600 -0.809 0.000 1.049 64 K CA 2.349 58.035 56.287 -1.002 0.000 0.927 64 K CB -0.407 31.861 32.500 -0.386 0.000 0.714 64 K HN 0.364 nan 8.250 nan 0.000 0.452 65 F N 0.366 120.032 119.950 -0.473 0.000 2.074 65 F HA 0.028 4.555 4.527 0.000 0.000 0.290 65 F C 2.152 177.861 175.800 -0.151 0.000 1.118 65 F CA 1.427 59.280 58.000 -0.245 0.000 1.199 65 F CB -0.714 38.217 39.000 -0.115 0.000 1.012 65 F HN 0.059 nan 8.300 nan 0.000 0.472 66 A N 0.538 123.292 122.820 -0.109 0.000 1.908 66 A HA -0.100 4.220 4.320 0.000 0.000 0.218 66 A C 2.434 179.853 177.584 -0.274 0.000 1.181 66 A CA 1.826 53.737 52.037 -0.211 0.000 0.627 66 A CB -1.941 16.659 19.000 -0.666 0.000 0.818 66 A HN 0.581 nan 8.150 nan 0.000 0.445 67 G N -0.492 108.014 108.800 -0.490 0.000 2.475 67 G HA2 -0.073 3.888 3.960 0.000 0.000 0.220 67 G HA3 -0.073 3.888 3.960 0.000 0.000 0.220 67 G C 1.688 176.462 174.900 -0.211 0.000 1.125 67 G CA 1.552 46.441 45.100 -0.352 0.000 0.755 67 G HN 0.877 nan 8.290 nan 0.000 0.565 68 A N 0.284 122.842 122.820 -0.437 0.000 1.933 68 A HA 0.121 4.441 4.320 0.000 0.000 0.218 68 A C 2.125 179.577 177.584 -0.220 0.000 1.175 68 A CA 1.337 53.239 52.037 -0.224 0.000 0.628 68 A CB -0.479 18.299 19.000 -0.370 0.000 0.814 68 A HN 0.322 nan 8.150 nan 0.000 0.444 69 F N -0.070 119.756 119.950 -0.207 0.000 2.259 69 F HA -0.023 4.505 4.527 0.000 0.000 0.298 69 F C 2.072 177.848 175.800 -0.039 0.000 1.088 69 F CA 1.043 58.951 58.000 -0.153 0.000 1.358 69 F CB -0.303 38.541 39.000 -0.260 0.000 1.040 69 F HN 0.138 nan 8.300 nan 0.000 0.505 70 I N -0.287 120.387 120.570 0.173 0.000 2.162 70 I HA -0.268 3.902 4.170 0.000 0.000 0.238 70 I C 2.306 178.474 176.117 0.085 0.000 1.076 70 I CA 0.827 62.211 61.300 0.140 0.000 1.353 70 I CB -0.525 37.534 38.000 0.099 0.000 1.063 70 I HN -0.008 nan 8.210 nan 0.000 0.408 71 I N 1.046 121.637 120.570 0.036 0.000 2.185 71 I HA -0.346 3.824 4.170 0.000 0.000 0.246 71 I C 2.345 178.457 176.117 -0.009 0.000 1.088 71 I CA 1.705 62.969 61.300 -0.059 0.000 1.347 71 I CB -1.585 36.468 38.000 0.088 0.000 1.041 71 I HN 0.429 nan 8.210 nan 0.000 0.415 72 N N -0.120 118.590 118.700 0.017 0.000 2.149 72 N HA -0.237 4.503 4.740 0.000 0.000 0.188 72 N C 1.811 177.366 175.510 0.075 0.000 1.019 72 N CA 1.408 54.458 53.050 -0.001 0.000 0.857 72 N CB -0.186 38.256 38.487 -0.075 0.000 0.997 72 N HN 0.517 nan 8.380 nan 0.000 0.426 73 W N 1.465 122.735 121.300 -0.050 0.000 2.407 73 W HA 0.056 4.716 4.660 0.000 0.000 0.305 73 W C 2.173 178.679 176.519 -0.023 0.000 1.196 73 W CA 0.643 57.973 57.345 -0.025 0.000 1.311 73 W CB -0.504 28.947 29.460 -0.016 0.000 1.135 73 W HN -0.050 nan 8.180 nan 0.000 0.514 74 L N 0.734 122.099 121.223 0.237 0.000 2.013 74 L HA -0.297 4.044 4.340 0.000 0.000 0.212 74 L C 2.569 179.492 176.870 0.088 0.000 1.073 74 L CA 1.694 56.571 54.840 0.061 0.000 0.753 74 L CB -0.898 41.019 42.059 -0.237 0.000 0.890 74 L HN -0.012 nan 8.230 nan 0.000 0.432 75 E N 0.023 120.265 120.200 0.071 0.000 2.204 75 E HA -0.178 4.172 4.350 0.000 0.000 0.195 75 E C 2.117 178.720 176.600 0.004 0.000 0.990 75 E CA 1.001 57.465 56.400 0.106 0.000 0.821 75 E CB -0.082 29.672 29.700 0.089 0.000 0.750 75 E HN 0.496 nan 8.360 nan 0.000 0.477 76 R N 0.351 120.785 120.500 -0.110 0.000 2.317 76 R HA 0.137 4.477 4.340 0.000 0.000 0.208 76 R C 0.621 176.747 176.300 -0.290 0.000 0.914 76 R CA 0.059 56.049 56.100 -0.184 0.000 1.060 76 R CB 0.348 30.522 30.300 -0.210 0.000 1.015 76 R HN -0.010 nan 8.270 nan 0.000 0.498 77 N N 0.096 118.607 118.700 -0.315 0.000 2.571 77 N HA 0.090 4.830 4.740 0.000 0.000 0.298 77 N C -0.204 175.285 175.510 -0.036 0.000 1.671 77 N CA 0.309 53.165 53.050 -0.323 0.000 0.900 77 N CB 1.844 39.813 38.487 -0.863 0.000 1.365 77 N HN 0.260 nan 8.380 nan 0.000 0.493 78 G N 0.840 109.621 108.800 -0.031 0.000 2.176 78 G HA2 -0.287 3.674 3.960 0.000 0.000 0.252 78 G HA3 -0.287 3.674 3.960 0.000 0.000 0.252 78 G C -0.380 174.431 174.900 -0.149 0.000 1.024 78 G CA 0.031 45.082 45.100 -0.082 0.000 0.755 78 G HN 0.312 nan 8.290 nan 0.000 0.507 79 F N 0.261 120.241 119.950 0.050 0.000 2.469 79 F HA 0.642 5.169 4.527 0.000 0.000 0.332 79 F C 0.697 176.643 175.800 0.243 0.000 1.103 79 F CA -0.601 57.501 58.000 0.169 0.000 0.979 79 F CB 1.760 40.910 39.000 0.250 0.000 1.137 79 F HN -0.062 nan 8.300 nan 0.000 0.463 80 K N 1.719 122.311 120.400 0.320 0.000 2.281 80 K HA 0.263 4.583 4.320 0.000 0.000 0.242 80 K C -1.456 175.098 176.600 -0.076 0.000 0.971 80 K CA -0.959 55.441 56.287 0.189 0.000 0.834 80 K CB 1.971 34.520 32.500 0.082 0.000 1.181 80 K HN 0.638 nan 8.250 nan 0.000 0.435 81 W N 1.670 122.724 121.300 -0.410 0.000 2.266 81 W HA 0.217 4.877 4.660 0.000 0.000 0.317 81 W C -0.249 176.070 176.519 -0.334 0.000 1.310 81 W CA 0.673 57.583 57.345 -0.724 0.000 1.207 81 W CB 0.854 30.017 29.460 -0.495 0.000 1.199 81 W HN 0.389 nan 8.180 nan 0.000 0.544 82 S N 4.158 119.261 115.700 -0.995 0.000 2.566 82 S HA 0.556 5.026 4.470 0.000 0.000 0.273 82 S C 0.203 174.162 174.600 -1.068 0.000 1.157 82 S CA -0.111 57.614 58.200 -0.791 0.000 0.938 82 S CB 1.280 64.273 63.200 -0.345 0.000 1.087 82 S HN 0.833 nan 8.310 nan 0.000 0.474 83 A N 2.838 125.112 122.820 -0.911 0.000 2.123 83 A HA 0.164 4.484 4.320 0.000 0.000 0.214 83 A C 0.961 178.372 177.584 -0.287 0.000 1.152 83 A CA 0.925 52.616 52.037 -0.577 0.000 0.728 83 A CB -0.287 18.543 19.000 -0.285 0.000 0.814 83 A HN 0.770 nan 8.150 nan 0.000 0.464 84 D N -0.324 119.937 120.400 -0.232 0.000 2.340 84 D HA 0.254 4.894 4.640 0.000 0.000 0.220 84 D C 1.201 177.447 176.300 -0.090 0.000 1.039 84 D CA 0.872 54.796 54.000 -0.127 0.000 0.866 84 D CB -0.213 40.530 40.800 -0.095 0.000 0.913 84 D HN 0.469 nan 8.370 nan 0.000 0.523 85 G N 1.310 110.040 108.800 -0.118 0.000 2.338 85 G HA2 -0.305 3.656 3.960 0.000 0.000 0.296 85 G HA3 -0.305 3.656 3.960 0.000 0.000 0.296 85 G C 0.163 175.104 174.900 0.068 0.000 1.040 85 G CA -0.006 45.071 45.100 -0.038 0.000 1.004 85 G HN 0.317 nan 8.290 nan 0.000 0.509 86 L N -0.052 121.176 121.223 0.008 0.000 2.466 86 L HA 0.409 4.750 4.340 0.000 0.000 0.257 86 L C -1.517 175.395 176.870 0.069 0.000 1.189 86 L CA -2.198 52.669 54.840 0.044 0.000 0.813 86 L CB 0.516 42.563 42.059 -0.021 0.000 1.118 86 L HN -0.029 nan 8.230 nan 0.000 0.471 87 P HA 0.051 nan 4.420 nan 0.000 0.268 87 P C -0.506 176.772 177.300 -0.037 0.000 1.205 87 P CA 0.046 63.173 63.100 0.045 0.000 0.771 87 P CB 0.313 32.042 31.700 0.048 0.000 0.858 88 N N -0.918 117.735 118.700 -0.078 0.000 2.735 88 N HA -0.126 4.614 4.740 0.000 0.000 0.248 88 N C -0.211 175.193 175.510 -0.176 0.000 1.083 88 N CA 1.555 54.384 53.050 -0.368 0.000 0.703 88 N CB -1.536 36.650 38.487 -0.502 0.000 1.005 88 N HN 0.659 nan 8.380 nan 0.000 0.550 89 T N -2.899 111.744 114.554 0.149 0.000 2.907 89 T HA 0.771 5.121 4.350 0.000 0.000 0.290 89 T C -0.384 174.522 174.700 0.343 0.000 1.066 89 T CA -0.836 61.390 62.100 0.210 0.000 1.012 89 T CB 2.507 71.355 68.868 -0.033 0.000 1.184 89 T HN 0.228 nan 8.240 nan 0.000 0.522 90 Y N -0.368 119.991 120.300 0.099 0.000 2.605 90 Y HA 0.864 5.414 4.550 0.000 0.000 0.343 90 Y C -0.923 174.828 175.900 -0.248 0.000 1.036 90 Y CA -1.261 56.834 58.100 -0.010 0.000 1.065 90 Y CB 1.462 39.951 38.460 0.048 0.000 1.288 90 Y HN 0.774 nan 8.280 nan 0.000 0.481 91 N N -0.024 118.607 118.700 -0.114 0.000 2.312 91 N HA 0.699 5.439 4.740 0.000 0.000 0.296 91 N C -1.538 174.038 175.510 0.111 0.000 1.193 91 N CA -0.248 52.612 53.050 -0.317 0.000 0.773 91 N CB 2.438 40.754 38.487 -0.284 0.000 1.435 91 N HN 0.997 nan 8.380 nan 0.000 0.484 92 T N -0.908 113.805 114.554 0.265 0.000 2.906 92 T HA 0.608 4.958 4.350 0.000 0.000 0.295 92 T C -0.749 174.082 174.700 0.219 0.000 1.075 92 T CA -0.773 61.499 62.100 0.288 0.000 1.005 92 T CB 0.911 69.963 68.868 0.308 0.000 1.136 92 T HN 0.243 nan 8.240 nan 0.000 0.498 93 I N 2.666 123.338 120.570 0.170 0.000 2.359 93 I HA 0.439 4.609 4.170 0.000 0.000 0.284 93 I C -0.723 175.478 176.117 0.140 0.000 1.018 93 I CA -0.834 60.561 61.300 0.159 0.000 1.173 93 I CB 0.689 38.793 38.000 0.172 0.000 1.326 93 I HN 0.702 nan 8.210 nan 0.000 0.462 94 I N 5.361 125.948 120.570 0.027 0.000 2.439 94 I HA 0.175 4.345 4.170 0.000 0.000 0.283 94 I C 0.705 176.820 176.117 -0.002 0.000 1.023 94 I CA -0.359 60.880 61.300 -0.101 0.000 1.100 94 I CB 1.976 39.708 38.000 -0.447 0.000 1.238 94 I HN 0.572 nan 8.210 nan 0.000 0.445 95 S N 5.372 121.144 115.700 0.119 0.000 2.608 95 S HA 0.302 4.772 4.470 0.000 0.000 0.261 95 S C 1.282 175.896 174.600 0.023 0.000 1.314 95 S CA -0.388 57.870 58.200 0.097 0.000 0.992 95 S CB 1.080 64.409 63.200 0.214 0.000 0.935 95 S HN 0.659 nan 8.310 nan 0.000 0.564 96 R N 0.268 120.776 120.500 0.014 0.000 2.133 96 R HA -0.143 4.198 4.340 0.000 0.000 0.247 96 R C 2.058 178.357 176.300 -0.003 0.000 1.151 96 R CA 2.291 58.389 56.100 -0.003 0.000 0.971 96 R CB -0.611 29.689 30.300 0.000 0.000 0.866 96 R HN 0.709 nan 8.270 nan 0.000 0.447 97 M N -0.583 119.029 119.600 0.021 0.000 2.686 97 M HA 0.076 4.556 4.480 0.000 0.000 0.246 97 M C 0.908 177.213 176.300 0.008 0.000 1.096 97 M CA 0.888 56.200 55.300 0.020 0.000 1.076 97 M CB 0.486 33.110 32.600 0.040 0.000 1.504 97 M HN 0.467 nan 8.290 nan 0.000 0.524 98 G N 1.251 110.044 108.800 -0.012 0.000 2.160 98 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 98 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 98 G C -0.245 174.712 174.900 0.095 0.000 1.022 98 G CA -0.231 44.851 45.100 -0.031 0.000 0.741 98 G HN 0.530 nan 8.290 nan 0.000 0.508 99 Q N -0.744 119.104 119.800 0.081 0.000 2.267 99 Q HA 0.421 4.761 4.340 0.000 0.000 0.255 99 Q C -0.287 175.762 176.000 0.082 0.000 0.923 99 Q CA -0.304 55.524 55.803 0.042 0.000 0.925 99 Q CB 1.077 29.726 28.738 -0.150 0.000 1.195 99 Q HN 0.373 nan 8.270 nan 0.000 0.417 100 W N 1.932 123.120 121.300 -0.186 0.000 2.316 100 W HA 0.212 4.872 4.660 0.000 0.000 0.311 100 W C 0.379 176.792 176.519 -0.176 0.000 1.217 100 W CA -0.361 56.945 57.345 -0.064 0.000 1.199 100 W CB 0.176 29.628 29.460 -0.012 0.000 1.202 100 W HN 0.686 nan 8.180 nan 0.000 0.528 101 Y N 0.968 121.420 120.300 0.253 0.000 2.581 101 Y HA 0.358 4.908 4.550 0.000 0.000 0.271 101 Y C 0.745 176.822 175.900 0.296 0.000 1.100 101 Y CA -0.037 58.205 58.100 0.235 0.000 1.281 101 Y CB 0.576 39.135 38.460 0.166 0.000 1.237 101 Y HN 0.234 nan 8.280 nan 0.000 0.514 102 M N 0.332 120.164 119.600 0.387 0.000 2.389 102 M HA 0.388 4.868 4.480 0.000 0.000 0.291 102 M C -2.523 173.885 176.300 0.180 0.000 1.128 102 M CA -0.295 55.154 55.300 0.248 0.000 0.942 102 M CB 1.761 34.517 32.600 0.260 0.000 1.783 102 M HN -0.050 nan 8.290 nan 0.000 0.501 103 I N 3.114 123.746 120.570 0.102 0.000 2.389 103 I HA 0.347 4.517 4.170 0.000 0.000 0.288 103 I C -1.080 175.043 176.117 0.010 0.000 0.999 103 I CA -0.468 60.903 61.300 0.117 0.000 1.129 103 I CB 1.810 39.902 38.000 0.153 0.000 1.288 103 I HN 0.530 nan 8.210 nan 0.000 0.444 104 D N 7.768 128.199 120.400 0.052 0.000 2.460 104 D HA 0.418 5.058 4.640 0.000 0.000 0.232 104 D C -0.576 175.766 176.300 0.070 0.000 1.079 104 D CA -0.290 53.724 54.000 0.025 0.000 0.864 104 D CB 0.796 41.614 40.800 0.030 0.000 1.048 104 D HN 0.294 nan 8.370 nan 0.000 0.523 105 I N 3.414 124.004 120.570 0.033 0.000 2.337 105 I HA 0.161 4.331 4.170 0.000 0.000 0.291 105 I C 0.225 176.401 176.117 0.098 0.000 1.046 105 I CA -0.607 60.722 61.300 0.048 0.000 1.324 105 I CB 1.003 38.931 38.000 -0.119 0.000 1.409 105 I HN 0.356 nan 8.210 nan 0.000 0.494 106 C N 7.526 126.928 119.300 0.169 0.000 2.281 106 C HA 0.472 4.932 4.460 0.000 0.000 0.325 106 C C 1.209 176.300 174.990 0.170 0.000 1.282 106 C CA -0.445 58.637 59.018 0.107 0.000 1.640 106 C CB -0.197 27.553 27.740 0.018 0.000 2.288 106 C HN 0.914 nan 8.230 nan 0.000 0.507 107 L N 4.873 126.150 121.223 0.091 0.000 2.221 107 L HA 0.464 4.804 4.340 0.000 0.000 0.202 107 L C 1.532 178.411 176.870 0.015 0.000 1.074 107 L CA 1.294 56.188 54.840 0.091 0.000 0.795 107 L CB -0.238 41.864 42.059 0.071 0.000 0.960 107 L HN 0.955 nan 8.230 nan 0.000 0.458 108 G N -2.523 106.239 108.800 -0.063 0.000 2.336 108 G HA2 0.236 4.196 3.960 0.000 0.000 0.286 108 G HA3 0.236 4.196 3.960 0.000 0.000 0.286 108 G C -2.157 172.621 174.900 -0.204 0.000 1.269 108 G CA -0.633 44.454 45.100 -0.022 0.000 0.873 108 G HN -0.247 nan 8.290 nan 0.000 0.494 109 Y N 0.429 120.726 120.300 -0.004 0.000 2.373 109 Y HA 0.629 5.179 4.550 0.000 0.000 0.336 109 Y C 0.195 176.094 175.900 -0.002 0.000 0.979 109 Y CA -0.693 57.404 58.100 -0.005 0.000 1.080 109 Y CB 2.593 41.043 38.460 -0.017 0.000 1.190 109 Y HN 0.265 nan 8.280 nan 0.000 0.446 110 K N 2.700 123.169 120.400 0.115 0.000 2.367 110 K HA 0.528 4.848 4.320 0.000 0.000 0.263 110 K C 0.543 177.195 176.600 0.087 0.000 1.000 110 K CA 0.152 56.487 56.287 0.079 0.000 0.891 110 K CB 1.375 33.898 32.500 0.038 0.000 1.117 110 K HN 0.929 nan 8.250 nan 0.000 0.443 111 G N 3.139 111.985 108.800 0.077 0.000 2.565 111 G HA2 -0.394 3.566 3.960 0.000 0.000 0.295 111 G HA3 -0.394 3.566 3.960 0.000 0.000 0.295 111 G C 0.621 175.573 174.900 0.087 0.000 1.165 111 G CA 0.573 45.711 45.100 0.062 0.000 0.977 111 G HN 0.593 nan 8.290 nan 0.000 0.546 112 K N 0.331 120.785 120.400 0.089 0.000 2.360 112 K HA 0.286 4.606 4.320 0.000 0.000 0.196 112 K C 1.157 177.874 176.600 0.196 0.000 1.049 112 K CA -0.069 56.288 56.287 0.116 0.000 1.049 112 K CB 0.276 32.809 32.500 0.055 0.000 0.881 112 K HN 0.336 nan 8.250 nan 0.000 0.542 113 R N 2.442 123.025 120.500 0.139 0.000 2.404 113 R HA 0.010 4.350 4.340 0.000 0.000 0.315 113 R C -0.755 175.573 176.300 0.048 0.000 1.032 113 R CA 0.272 56.428 56.100 0.093 0.000 0.992 113 R CB 0.268 30.601 30.300 0.055 0.000 0.959 113 R HN -0.081 nan 8.270 nan 0.000 0.428 114 K N 5.097 125.460 120.400 -0.062 0.000 2.339 114 K HA 0.129 4.449 4.320 0.000 0.000 0.286 114 K C -0.567 175.916 176.600 -0.194 0.000 1.050 114 K CA -0.188 55.814 56.287 -0.475 0.000 0.956 114 K CB 0.469 32.639 32.500 -0.549 0.000 0.990 114 K HN 0.601 nan 8.250 nan 0.000 0.475 115 I N 6.511 126.916 120.570 -0.276 0.000 2.291 115 I HA 0.197 4.367 4.170 0.000 0.000 0.290 115 I C -0.262 175.858 176.117 0.005 0.000 1.050 115 I CA -0.395 60.860 61.300 -0.076 0.000 1.245 115 I CB 0.207 38.153 38.000 -0.089 0.000 1.405 115 I HN 0.808 nan 8.210 nan 0.000 0.478 116 H N 1.747 120.716 119.070 -0.168 0.000 3.037 116 H HA 0.599 5.156 4.556 0.000 0.000 0.355 116 H C -1.329 173.906 175.328 -0.155 0.000 1.263 116 H CA -0.976 54.985 56.048 -0.146 0.000 1.129 116 H CB 1.550 31.228 29.762 -0.141 0.000 1.861 116 H HN 0.194 nan 8.280 nan 0.000 0.546 117 T N 2.397 116.824 114.554 -0.212 0.000 2.812 117 T HA 0.418 4.768 4.350 0.000 0.000 0.282 117 T C -0.697 173.858 174.700 -0.242 0.000 0.990 117 T CA -0.747 61.164 62.100 -0.315 0.000 0.960 117 T CB 1.257 69.921 68.868 -0.341 0.000 0.948 117 T HN 0.477 nan 8.240 nan 0.000 0.438 118 V N 4.858 124.593 119.914 -0.298 0.000 2.435 118 V HA 0.565 4.685 4.120 0.000 0.000 0.290 118 V C -0.127 175.697 176.094 -0.449 0.000 1.030 118 V CA -0.888 61.201 62.300 -0.352 0.000 0.881 118 V CB 1.371 32.933 31.823 -0.434 0.000 0.983 118 V HN 0.787 nan 8.190 nan 0.000 0.445 119 I N 4.752 125.082 120.570 -0.400 0.000 2.362 119 I HA 0.505 4.675 4.170 0.000 0.000 0.289 119 I C -0.823 175.110 176.117 -0.307 0.000 0.994 119 I CA -0.361 60.796 61.300 -0.238 0.000 1.158 119 I CB 1.205 39.224 38.000 0.032 0.000 1.315 119 I HN 0.531 nan 8.210 nan 0.000 0.451 120 Y N 2.743 122.989 120.300 -0.090 0.000 2.602 120 Y HA 0.370 4.920 4.550 0.000 0.000 0.330 120 Y C -0.033 175.944 175.900 0.128 0.000 1.114 120 Y CA -0.907 57.174 58.100 -0.032 0.000 1.182 120 Y CB 1.371 39.690 38.460 -0.235 0.000 1.305 120 Y HN 0.400 nan 8.280 nan 0.000 0.502 121 D N -0.050 120.580 120.400 0.384 0.000 2.412 121 D HA 0.122 4.762 4.640 0.000 0.000 0.224 121 D C 0.603 177.075 176.300 0.286 0.000 1.093 121 D CA -0.209 53.954 54.000 0.270 0.000 0.850 121 D CB 1.196 42.073 40.800 0.129 0.000 1.046 121 D HN 0.535 nan 8.370 nan 0.000 0.507 122 S N 3.238 119.142 115.700 0.340 0.000 2.507 122 S HA -0.161 4.309 4.470 0.000 0.000 0.235 122 S C 1.755 176.422 174.600 0.112 0.000 0.988 122 S CA 0.060 58.450 58.200 0.316 0.000 0.944 122 S CB -0.139 63.296 63.200 0.392 0.000 0.762 122 S HN 0.471 nan 8.310 nan 0.000 0.526 123 L N 1.200 122.341 121.223 -0.137 0.000 2.275 123 L HA 0.154 4.494 4.340 0.000 0.000 0.215 123 L C 2.006 178.801 176.870 -0.125 0.000 1.119 123 L CA 1.439 56.092 54.840 -0.312 0.000 0.790 123 L CB -0.445 41.353 42.059 -0.434 0.000 0.919 123 L HN 0.112 nan 8.230 nan 0.000 0.443 124 K N -0.549 119.830 120.400 -0.034 0.000 2.243 124 K HA 0.012 4.332 4.320 0.000 0.000 0.201 124 K C 1.823 178.434 176.600 0.019 0.000 1.051 124 K CA 0.594 56.884 56.287 0.004 0.000 0.970 124 K CB -0.060 32.491 32.500 0.084 0.000 0.755 124 K HN 0.310 nan 8.250 nan 0.000 0.465 125 K N 0.456 120.878 120.400 0.036 0.000 2.137 125 K HA 0.129 4.449 4.320 0.000 0.000 0.202 125 K C 0.789 177.402 176.600 0.023 0.000 1.052 125 K CA 0.522 56.813 56.287 0.006 0.000 0.961 125 K CB 0.341 32.819 32.500 -0.037 0.000 0.741 125 K HN 0.099 nan 8.250 nan 0.000 0.452 126 L N 3.004 124.258 121.223 0.053 0.000 2.462 126 L HA 0.236 4.576 4.340 0.000 0.000 0.255 126 L C -2.375 174.488 176.870 -0.012 0.000 1.076 126 L CA -1.448 53.474 54.840 0.137 0.000 0.920 126 L CB 1.973 44.150 42.059 0.197 0.000 1.214 126 L HN -0.186 nan 8.230 nan 0.000 0.472 127 P HA 0.133 nan 4.420 nan 0.000 0.232 127 P C -0.887 175.881 177.300 -0.886 0.000 1.738 127 P CA 0.393 63.140 63.100 -0.589 0.000 0.948 127 P CB -0.589 30.774 31.700 -0.560 0.000 1.943 128 F N 0.125 120.140 119.950 0.109 0.000 2.631 128 F HA 0.488 5.016 4.527 0.000 0.000 0.308 128 F C -2.387 173.524 175.800 0.185 0.000 1.097 128 F CA -2.963 55.100 58.000 0.106 0.000 0.952 128 F CB 1.363 40.410 39.000 0.079 0.000 1.307 128 F HN -0.220 nan 8.300 nan 0.000 0.450 129 P HA 0.166 nan 4.420 nan 0.000 0.274 129 P C 0.811 178.169 177.300 0.096 0.000 1.237 129 P CA -0.307 62.920 63.100 0.213 0.000 0.793 129 P CB 0.924 32.693 31.700 0.115 0.000 0.977 130 V N 1.881 121.779 119.914 -0.027 0.000 2.250 130 V HA -0.331 3.789 4.120 0.000 0.000 0.253 130 V C 2.228 178.263 176.094 -0.098 0.000 1.065 130 V CA 2.028 64.223 62.300 -0.175 0.000 1.039 130 V CB -1.113 30.619 31.823 -0.152 0.000 0.647 130 V HN 0.642 nan 8.190 nan 0.000 0.446 131 K N 0.076 120.455 120.400 -0.035 0.000 2.009 131 K HA -0.293 4.028 4.320 0.000 0.000 0.210 131 K C 2.249 178.838 176.600 -0.019 0.000 1.049 131 K CA 2.003 58.278 56.287 -0.020 0.000 0.929 131 K CB -0.351 32.150 32.500 0.002 0.000 0.714 131 K HN 0.375 nan 8.250 nan 0.000 0.440 132 K N 1.651 122.054 120.400 0.005 0.000 2.074 132 K HA -0.157 4.163 4.320 0.000 0.000 0.209 132 K C 1.875 178.449 176.600 -0.044 0.000 1.048 132 K CA 1.370 57.661 56.287 0.006 0.000 0.926 132 K CB -0.294 32.251 32.500 0.076 0.000 0.713 132 K HN 0.119 nan 8.250 nan 0.000 0.444 133 I N 0.465 120.990 120.570 -0.076 0.000 2.113 133 I HA -0.291 3.879 4.170 0.000 0.000 0.238 133 I C 2.423 178.479 176.117 -0.102 0.000 1.070 133 I CA 1.324 62.506 61.300 -0.197 0.000 1.332 133 I CB -0.616 37.157 38.000 -0.378 0.000 1.044 133 I HN 0.353 nan 8.210 nan 0.000 0.402 134 A N 0.747 123.504 122.820 -0.104 0.000 1.903 134 A HA -0.324 3.996 4.320 0.000 0.000 0.219 134 A C 2.387 179.978 177.584 0.012 0.000 1.191 134 A CA 2.375 54.384 52.037 -0.045 0.000 0.638 134 A CB -0.710 18.256 19.000 -0.056 0.000 0.823 134 A HN 0.412 nan 8.150 nan 0.000 0.451 135 K N -0.765 119.637 120.400 0.003 0.000 2.009 135 K HA -0.213 4.108 4.320 0.000 0.000 0.210 135 K C 1.264 177.877 176.600 0.022 0.000 1.049 135 K CA 1.887 58.178 56.287 0.006 0.000 0.929 135 K CB -0.251 32.246 32.500 -0.005 0.000 0.714 135 K HN 0.419 nan 8.250 nan 0.000 0.440 136 D N -0.425 119.999 120.400 0.039 0.000 2.234 136 D HA -0.079 4.561 4.640 0.000 0.000 0.205 136 D C 1.244 177.569 176.300 0.041 0.000 0.962 136 D CA 0.779 54.788 54.000 0.015 0.000 0.855 136 D CB -0.014 40.753 40.800 -0.055 0.000 0.951 136 D HN 0.196 nan 8.370 nan 0.000 0.500 137 F N 1.095 120.979 119.950 -0.109 0.000 2.773 137 F HA 0.132 4.659 4.527 0.000 0.000 0.304 137 F C 0.602 176.369 175.800 -0.055 0.000 1.129 137 F CA -0.139 57.814 58.000 -0.078 0.000 1.378 137 F CB -0.023 38.933 39.000 -0.073 0.000 1.095 137 F HN -0.304 nan 8.300 nan 0.000 0.565 138 K N 0.884 121.338 120.400 0.090 0.000 3.148 138 K HA -0.201 4.119 4.320 0.000 0.000 0.267 138 K C -0.627 176.000 176.600 0.046 0.000 0.996 138 K CA 0.443 56.753 56.287 0.039 0.000 0.737 138 K CB -2.260 30.244 32.500 0.008 0.000 1.308 138 K HN 0.339 nan 8.250 nan 0.000 0.470 139 L N 0.231 121.482 121.223 0.048 0.000 2.330 139 L HA 0.321 4.661 4.340 0.000 0.000 0.271 139 L C 0.875 177.739 176.870 -0.010 0.000 1.013 139 L CA -0.981 53.870 54.840 0.018 0.000 0.816 139 L CB 1.574 43.635 42.059 0.003 0.000 1.287 139 L HN -0.049 nan 8.230 nan 0.000 0.435 140 T N 1.720 116.260 114.554 -0.023 0.000 2.853 140 T HA 0.235 4.585 4.350 0.000 0.000 0.298 140 T C -0.304 174.369 174.700 -0.044 0.000 0.978 140 T CA -0.014 62.066 62.100 -0.033 0.000 1.152 140 T CB 0.994 69.838 68.868 -0.041 0.000 0.914 140 T HN 0.313 nan 8.240 nan 0.000 0.539 141 V N 6.058 125.952 119.914 -0.033 0.000 2.623 141 V HA 0.470 4.590 4.120 0.000 0.000 0.304 141 V C -0.612 175.473 176.094 -0.016 0.000 1.054 141 V CA -1.063 61.221 62.300 -0.026 0.000 0.882 141 V CB 1.433 33.245 31.823 -0.017 0.000 1.002 141 V HN 0.809 nan 8.190 nan 0.000 0.424 142 L N 6.410 127.623 121.223 -0.015 0.000 2.416 142 L HA 0.385 4.726 4.340 0.000 0.000 0.272 142 L C 0.657 177.578 176.870 0.086 0.000 1.161 142 L CA -0.122 54.707 54.840 -0.019 0.000 0.845 142 L CB 0.485 42.448 42.059 -0.160 0.000 1.119 142 L HN 0.594 nan 8.230 nan 0.000 0.464 143 K N 1.981 122.422 120.400 0.067 0.000 2.319 143 K HA 0.425 4.746 4.320 0.000 0.000 0.265 143 K C 0.681 177.399 176.600 0.196 0.000 1.000 143 K CA 0.521 56.865 56.287 0.095 0.000 0.943 143 K CB 0.461 32.992 32.500 0.052 0.000 0.950 143 K HN 0.829 nan 8.250 nan 0.000 0.485 144 G N 1.018 109.890 108.800 0.121 0.000 2.642 144 G HA2 -0.201 3.760 3.960 0.000 0.000 0.231 144 G HA3 -0.201 3.760 3.960 0.000 0.000 0.231 144 G C -1.043 173.815 174.900 -0.071 0.000 1.338 144 G CA -0.069 45.072 45.100 0.068 0.000 0.883 144 G HN 0.702 nan 8.290 nan 0.000 0.570 145 D N -1.740 118.452 120.400 -0.347 0.000 2.653 145 D HA 0.486 5.127 4.640 0.000 0.000 0.258 145 D C 0.057 175.857 176.300 -0.835 0.000 1.252 145 D CA -0.537 53.050 54.000 -0.689 0.000 0.777 145 D CB 1.462 42.079 40.800 -0.305 0.000 1.339 145 D HN 0.621 nan 8.370 nan 0.000 0.422 146 I N 1.568 121.603 120.570 -0.891 0.000 2.668 146 I HA -0.025 4.145 4.170 0.000 0.000 0.285 146 I C 0.418 176.029 176.117 -0.843 0.000 1.168 146 I CA 0.273 61.157 61.300 -0.694 0.000 1.424 146 I CB 0.317 38.039 38.000 -0.464 0.000 1.377 146 I HN 0.210 nan 8.210 nan 0.000 0.560 147 D N 6.814 126.926 120.400 -0.480 0.000 2.359 147 D HA -0.004 4.636 4.640 0.000 0.000 0.250 147 D C 0.419 176.548 176.300 -0.286 0.000 1.264 147 D CA 0.217 54.008 54.000 -0.348 0.000 0.911 147 D CB 0.237 40.931 40.800 -0.177 0.000 1.056 147 D HN 0.326 nan 8.370 nan 0.000 0.499 148 Y N 1.437 121.772 120.300 0.058 0.000 2.578 148 Y HA 0.008 4.558 4.550 0.000 0.000 0.297 148 Y C 0.940 176.942 175.900 0.170 0.000 1.176 148 Y CA 0.115 58.283 58.100 0.114 0.000 1.315 148 Y CB 0.081 38.636 38.460 0.158 0.000 1.031 148 Y HN 0.450 nan 8.280 nan 0.000 0.524 149 H N 0.689 119.775 119.070 0.027 0.000 2.655 149 H HA 0.284 4.840 4.556 0.000 0.000 0.309 149 H C -0.159 175.132 175.328 -0.063 0.000 1.180 149 H CA -0.580 55.464 56.048 -0.007 0.000 1.087 149 H CB -0.212 29.550 29.762 -0.000 0.000 1.494 149 H HN 0.097 nan 8.280 nan 0.000 0.515 150 K N 0.778 121.161 120.400 -0.029 0.000 2.482 150 K HA 0.196 4.516 4.320 0.000 0.000 0.251 150 K C -0.717 175.744 176.600 -0.232 0.000 0.936 150 K CA -0.647 55.564 56.287 -0.128 0.000 0.791 150 K CB 2.002 34.397 32.500 -0.174 0.000 1.213 150 K HN 0.224 nan 8.250 nan 0.000 0.428 151 E N 3.972 124.055 120.200 -0.195 0.000 2.259 151 E HA 0.123 4.474 4.350 0.000 0.000 0.281 151 E C -0.961 175.442 176.600 -0.328 0.000 1.037 151 E CA -0.210 56.063 56.400 -0.213 0.000 0.854 151 E CB 0.681 30.312 29.700 -0.116 0.000 1.051 151 E HN 0.411 nan 8.360 nan 0.000 0.409 152 R N 5.670 125.918 120.500 -0.419 0.000 2.487 152 R HA 0.309 4.649 4.340 0.000 0.000 0.288 152 R C -2.245 173.930 176.300 -0.208 0.000 1.394 152 R CA -1.645 54.112 56.100 -0.572 0.000 1.155 152 R CB 1.298 30.872 30.300 -1.209 0.000 1.156 152 R HN 0.435 nan 8.270 nan 0.000 0.553 153 P HA 0.021 nan 4.420 nan 0.000 0.273 153 P C 0.165 177.525 177.300 0.099 0.000 1.250 153 P CA -0.396 62.724 63.100 0.034 0.000 0.793 153 P CB 0.725 32.456 31.700 0.052 0.000 1.011 154 V N 0.682 120.654 119.914 0.096 0.000 2.584 154 V HA 0.219 4.340 4.120 0.000 0.000 0.303 154 V C 1.755 177.931 176.094 0.137 0.000 1.035 154 V CA 1.655 64.028 62.300 0.122 0.000 1.172 154 V CB -0.767 31.114 31.823 0.097 0.000 0.896 154 V HN 1.109 nan 8.190 nan 0.000 0.486 155 G N 3.663 112.565 108.800 0.169 0.000 2.141 155 G HA2 -0.308 3.653 3.960 0.000 0.000 0.242 155 G HA3 -0.308 3.653 3.960 0.000 0.000 0.242 155 G C -0.002 174.994 174.900 0.161 0.000 0.982 155 G CA 0.132 45.321 45.100 0.149 0.000 0.662 155 G HN 1.171 nan 8.290 nan 0.000 0.527 156 Y N 1.645 121.991 120.300 0.077 0.000 2.811 156 Y HA 0.389 4.940 4.550 0.000 0.000 0.334 156 Y C 0.686 176.642 175.900 0.093 0.000 1.247 156 Y CA 0.565 58.699 58.100 0.056 0.000 1.526 156 Y CB 0.482 38.949 38.460 0.012 0.000 1.284 156 Y HN 0.198 nan 8.280 nan 0.000 0.586 157 K N 7.630 127.681 120.400 -0.582 0.000 2.248 157 K HA 0.332 4.652 4.320 0.000 0.000 0.281 157 K C -0.670 175.522 176.600 -0.679 0.000 1.054 157 K CA -0.311 55.714 56.287 -0.436 0.000 0.903 157 K CB 0.680 33.027 32.500 -0.255 0.000 1.077 157 K HN 0.631 nan 8.250 nan 0.000 0.474 158 I N 3.316 123.779 120.570 -0.177 0.000 2.741 158 I HA -0.101 4.069 4.170 0.000 0.000 0.288 158 I C 1.157 177.298 176.117 0.040 0.000 1.192 158 I CA 0.205 61.570 61.300 0.109 0.000 1.426 158 I CB 0.115 38.293 38.000 0.298 0.000 1.367 158 I HN 0.661 nan 8.210 nan 0.000 0.563 159 T N 3.668 118.278 114.554 0.094 0.000 2.899 159 T HA 0.202 4.552 4.350 0.000 0.000 0.295 159 T C -1.713 173.055 174.700 0.114 0.000 1.033 159 T CA -1.631 60.509 62.100 0.066 0.000 1.084 159 T CB 1.193 70.111 68.868 0.084 0.000 0.979 159 T HN 0.342 nan 8.240 nan 0.000 0.532 160 P HA -0.124 nan 4.420 nan 0.000 0.217 160 P C 1.414 178.767 177.300 0.088 0.000 1.148 160 P CA 1.158 64.270 63.100 0.020 0.000 0.828 160 P CB 0.074 31.748 31.700 -0.043 0.000 0.783 161 E N -0.058 120.197 120.200 0.092 0.000 2.072 161 E HA -0.170 4.180 4.350 0.000 0.000 0.190 161 E C 1.908 178.637 176.600 0.215 0.000 0.982 161 E CA 0.988 57.443 56.400 0.091 0.000 0.803 161 E CB -0.480 29.289 29.700 0.115 0.000 0.755 161 E HN 0.462 nan 8.360 nan 0.000 0.453 162 E N 0.496 120.874 120.200 0.297 0.000 2.077 162 E HA -0.193 4.157 4.350 0.000 0.000 0.193 162 E C 1.889 178.669 176.600 0.300 0.000 0.989 162 E CA 0.864 57.490 56.400 0.377 0.000 0.800 162 E CB -0.250 29.703 29.700 0.421 0.000 0.746 162 E HN 0.274 nan 8.360 nan 0.000 0.452 163 Y N 1.230 121.599 120.300 0.115 0.000 2.165 163 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 163 Y C 2.299 178.196 175.900 -0.005 0.000 1.155 163 Y CA 1.534 59.660 58.100 0.043 0.000 1.164 163 Y CB -0.181 38.292 38.460 0.021 0.000 0.978 163 Y HN 0.028 nan 8.280 nan 0.000 0.513 164 A N -0.608 122.322 122.820 0.183 0.000 1.902 164 A HA -0.226 4.094 4.320 0.000 0.000 0.217 164 A C 2.001 179.512 177.584 -0.122 0.000 1.181 164 A CA 1.841 53.865 52.037 -0.021 0.000 0.623 164 A CB -1.412 17.498 19.000 -0.151 0.000 0.818 164 A HN 0.682 nan 8.150 nan 0.000 0.443 165 Y N -0.223 120.076 120.300 -0.003 0.000 2.163 165 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 165 Y C 2.311 178.165 175.900 -0.076 0.000 1.136 165 Y CA 1.460 59.542 58.100 -0.031 0.000 1.147 165 Y CB -0.288 38.170 38.460 -0.003 0.000 0.987 165 Y HN 0.208 nan 8.280 nan 0.000 0.509 166 I N 0.160 120.766 120.570 0.060 0.000 2.163 166 I HA -0.363 3.807 4.170 0.000 0.000 0.243 166 I C 2.495 178.517 176.117 -0.159 0.000 1.085 166 I CA 1.626 62.877 61.300 -0.083 0.000 1.347 166 I CB -0.421 37.470 38.000 -0.182 0.000 1.044 166 I HN 0.136 nan 8.210 nan 0.000 0.408 167 K N 1.094 121.355 120.400 -0.231 0.000 2.032 167 K HA -0.263 4.057 4.320 0.000 0.000 0.209 167 K C 2.034 178.501 176.600 -0.221 0.000 1.048 167 K CA 1.960 58.072 56.287 -0.292 0.000 0.927 167 K CB -0.292 31.989 32.500 -0.365 0.000 0.712 167 K HN 0.352 nan 8.250 nan 0.000 0.441 168 N N 0.144 118.749 118.700 -0.157 0.000 2.205 168 N HA -0.181 4.560 4.740 0.000 0.000 0.186 168 N C 1.074 176.517 175.510 -0.111 0.000 1.015 168 N CA 1.373 54.346 53.050 -0.128 0.000 0.862 168 N CB 0.022 38.454 38.487 -0.092 0.000 0.986 168 N HN 0.194 nan 8.380 nan 0.000 0.429 169 D N 0.891 121.241 120.400 -0.084 0.000 2.097 169 D HA -0.105 4.535 4.640 0.000 0.000 0.197 169 D C 2.055 178.278 176.300 -0.128 0.000 0.984 169 D CA 0.967 54.915 54.000 -0.086 0.000 0.826 169 D CB -0.185 40.587 40.800 -0.047 0.000 0.973 169 D HN 0.559 nan 8.370 nan 0.000 0.460 170 I N -1.012 119.475 120.570 -0.140 0.000 2.353 170 I HA -0.167 4.003 4.170 0.000 0.000 0.248 170 I C 2.308 178.321 176.117 -0.173 0.000 1.119 170 I CA 1.149 62.364 61.300 -0.140 0.000 1.417 170 I CB -0.408 37.517 38.000 -0.125 0.000 1.078 170 I HN -0.083 nan 8.210 nan 0.000 0.421 171 Q N 1.649 121.320 119.800 -0.215 0.000 2.079 171 Q HA -0.120 4.221 4.340 0.000 0.000 0.200 171 Q C 2.339 178.175 176.000 -0.273 0.000 0.974 171 Q CA 1.831 57.461 55.803 -0.288 0.000 0.840 171 Q CB -0.105 28.465 28.738 -0.280 0.000 0.898 171 Q HN 0.627 nan 8.270 nan 0.000 0.430 172 I N 0.567 121.012 120.570 -0.209 0.000 2.194 172 I HA -0.318 3.852 4.170 0.000 0.000 0.246 172 I C 1.896 177.870 176.117 -0.237 0.000 1.093 172 I CA 0.855 62.035 61.300 -0.200 0.000 1.355 172 I CB -0.262 37.631 38.000 -0.179 0.000 1.046 172 I HN 0.349 nan 8.210 nan 0.000 0.413 173 I N 0.697 121.126 120.570 -0.235 0.000 2.286 173 I HA -0.178 3.992 4.170 0.000 0.000 0.245 173 I C 2.861 178.885 176.117 -0.154 0.000 1.104 173 I CA 1.443 62.612 61.300 -0.219 0.000 1.397 173 I CB -1.700 36.196 38.000 -0.173 0.000 1.072 173 I HN 0.156 nan 8.210 nan 0.000 0.417 174 A N 0.850 123.572 122.820 -0.165 0.000 1.892 174 A HA -0.252 4.068 4.320 0.000 0.000 0.218 174 A C 2.272 179.801 177.584 -0.092 0.000 1.188 174 A CA 2.001 53.951 52.037 -0.145 0.000 0.631 174 A CB -0.768 18.031 19.000 -0.335 0.000 0.822 174 A HN 0.485 nan 8.150 nan 0.000 0.447 175 E N -0.557 119.517 120.200 -0.211 0.000 2.077 175 E HA -0.103 4.248 4.350 0.000 0.000 0.193 175 E C 2.326 178.955 176.600 0.047 0.000 0.989 175 E CA 1.037 57.428 56.400 -0.016 0.000 0.800 175 E CB -0.282 29.385 29.700 -0.054 0.000 0.746 175 E HN 0.638 nan 8.360 nan 0.000 0.452 176 A N 0.917 123.696 122.820 -0.069 0.000 1.897 176 A HA -0.107 4.214 4.320 0.000 0.000 0.215 176 A C 2.172 179.753 177.584 -0.005 0.000 1.181 176 A CA 0.855 52.836 52.037 -0.093 0.000 0.620 176 A CB -0.533 18.145 19.000 -0.536 0.000 0.821 176 A HN 0.115 nan 8.150 nan 0.000 0.443 177 L N -0.944 120.250 121.223 -0.049 0.000 2.046 177 L HA -0.161 4.179 4.340 0.000 0.000 0.208 177 L C 2.548 179.477 176.870 0.098 0.000 1.077 177 L CA 1.098 55.895 54.840 -0.071 0.000 0.747 177 L CB -0.495 41.522 42.059 -0.070 0.000 0.896 177 L HN 0.470 nan 8.230 nan 0.000 0.432 178 L N 0.178 121.528 121.223 0.212 0.000 2.046 178 L HA -0.196 4.144 4.340 0.000 0.000 0.208 178 L C 2.317 179.311 176.870 0.207 0.000 1.077 178 L CA 1.737 56.740 54.840 0.272 0.000 0.747 178 L CB -0.362 41.841 42.059 0.239 0.000 0.896 178 L HN 0.089 nan 8.230 nan 0.000 0.432 179 I N -0.805 119.866 120.570 0.167 0.000 2.264 179 I HA -0.332 3.839 4.170 0.000 0.000 0.248 179 I C 2.591 178.787 176.117 0.131 0.000 1.111 179 I CA 1.604 62.994 61.300 0.151 0.000 1.382 179 I CB -0.292 37.816 38.000 0.180 0.000 1.060 179 I HN 0.493 nan 8.210 nan 0.000 0.418 180 Q N 0.711 120.563 119.800 0.087 0.000 2.049 180 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 180 Q C 2.272 178.254 176.000 -0.031 0.000 0.971 180 Q CA 1.693 57.491 55.803 -0.008 0.000 0.833 180 Q CB -0.111 28.543 28.738 -0.141 0.000 0.896 180 Q HN 0.408 nan 8.270 nan 0.000 0.434 181 F N 0.803 120.786 119.950 0.055 0.000 2.202 181 F HA -0.176 4.351 4.527 0.000 0.000 0.301 181 F C 2.164 178.000 175.800 0.060 0.000 1.082 181 F CA 1.054 59.081 58.000 0.046 0.000 1.313 181 F CB 0.098 39.110 39.000 0.020 0.000 1.024 181 F HN 0.015 nan 8.300 nan 0.000 0.495 182 K N -0.276 120.266 120.400 0.236 0.000 2.362 182 K HA -0.119 4.201 4.320 0.000 0.000 0.200 182 K C 1.552 178.237 176.600 0.141 0.000 1.046 182 K CA 0.603 56.986 56.287 0.160 0.000 0.952 182 K CB -0.049 32.526 32.500 0.125 0.000 0.753 182 K HN 0.233 nan 8.250 nan 0.000 0.466 183 Q N -0.632 119.260 119.800 0.154 0.000 2.403 183 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 183 Q C 0.935 177.048 176.000 0.188 0.000 0.932 183 Q CA 0.674 56.582 55.803 0.176 0.000 0.945 183 Q CB 0.923 29.799 28.738 0.230 0.000 1.045 183 Q HN 0.473 nan 8.270 nan 0.000 0.511 184 G N 1.234 110.140 108.800 0.177 0.000 2.137 184 G HA2 -0.245 3.716 3.960 0.000 0.000 0.237 184 G HA3 -0.245 3.716 3.960 0.000 0.000 0.237 184 G C -0.001 175.002 174.900 0.171 0.000 1.002 184 G CA -0.072 45.134 45.100 0.177 0.000 0.702 184 G HN 0.329 nan 8.290 nan 0.000 0.515 185 L N 1.094 122.395 121.223 0.130 0.000 2.358 185 L HA 0.313 4.653 4.340 0.000 0.000 0.274 185 L C 0.628 177.502 176.870 0.005 0.000 1.136 185 L CA -0.633 54.238 54.840 0.052 0.000 0.970 185 L CB 0.314 42.362 42.059 -0.018 0.000 1.314 185 L HN 0.085 nan 8.230 nan 0.000 0.427 186 D N 0.652 121.132 120.400 0.134 0.000 2.277 186 D HA 0.007 4.647 4.640 0.000 0.000 0.209 186 D C 1.029 177.435 176.300 0.176 0.000 0.970 186 D CA 0.186 54.353 54.000 0.278 0.000 0.874 186 D CB 0.324 41.281 40.800 0.261 0.000 0.982 186 D HN 0.316 nan 8.370 nan 0.000 0.504 187 R N 0.933 121.477 120.500 0.074 0.000 2.905 187 R HA 0.032 4.373 4.340 0.000 0.000 0.273 187 R C 1.389 177.688 176.300 -0.001 0.000 1.033 187 R CA -0.067 56.054 56.100 0.036 0.000 1.182 187 R CB 0.309 30.621 30.300 0.019 0.000 1.097 187 R HN 0.155 nan 8.270 nan 0.000 0.504 188 M N 0.297 119.878 119.600 -0.032 0.000 2.175 188 M HA -0.125 4.355 4.480 0.000 0.000 0.264 188 M C 0.419 176.736 176.300 0.028 0.000 1.063 188 M CA 1.682 56.940 55.300 -0.069 0.000 1.119 188 M CB 0.151 32.710 32.600 -0.068 0.000 1.377 188 M HN 0.737 nan 8.290 nan 0.000 0.415 189 T N -3.746 110.828 114.554 0.034 0.000 2.924 189 T HA 0.679 5.029 4.350 0.000 0.000 0.291 189 T C 0.695 175.402 174.700 0.011 0.000 1.045 189 T CA -0.467 61.663 62.100 0.051 0.000 1.015 189 T CB 1.693 70.612 68.868 0.084 0.000 1.103 189 T HN 0.159 nan 8.240 nan 0.000 0.496 190 A N 1.439 124.262 122.820 0.006 0.000 1.940 190 A HA 0.174 4.494 4.320 0.000 0.000 0.219 190 A C 2.333 179.912 177.584 -0.009 0.000 1.176 190 A CA 1.987 54.019 52.037 -0.008 0.000 0.631 190 A CB -1.594 17.402 19.000 -0.005 0.000 0.814 190 A HN 1.182 nan 8.150 nan 0.000 0.446 191 G N -0.815 107.980 108.800 -0.008 0.000 2.422 191 G HA2 -0.117 3.844 3.960 0.000 0.000 0.218 191 G HA3 -0.117 3.844 3.960 0.000 0.000 0.218 191 G C 1.796 176.672 174.900 -0.040 0.000 1.146 191 G CA 1.266 46.350 45.100 -0.028 0.000 0.769 191 G HN 0.501 nan 8.290 nan 0.000 0.547 192 S N 0.802 116.484 115.700 -0.029 0.000 2.368 192 S HA -0.083 4.387 4.470 0.000 0.000 0.224 192 S C 1.983 176.577 174.600 -0.010 0.000 1.029 192 S CA 1.196 59.378 58.200 -0.031 0.000 0.988 192 S CB -0.244 62.944 63.200 -0.020 0.000 0.838 192 S HN 0.341 nan 8.310 nan 0.000 0.462 193 D N 1.139 121.539 120.400 0.000 0.000 2.123 193 D HA -0.061 4.579 4.640 0.000 0.000 0.196 193 D C 2.163 178.492 176.300 0.050 0.000 0.992 193 D CA 0.920 54.932 54.000 0.021 0.000 0.833 193 D CB -0.366 40.430 40.800 -0.008 0.000 0.954 193 D HN 0.254 nan 8.370 nan 0.000 0.455 194 S N 0.143 115.860 115.700 0.028 0.000 2.348 194 S HA -0.146 4.325 4.470 0.000 0.000 0.221 194 S C 1.886 176.514 174.600 0.046 0.000 1.033 194 S CA 0.592 58.835 58.200 0.072 0.000 1.010 194 S CB -0.356 62.866 63.200 0.037 0.000 0.891 194 S HN 0.127 nan 8.310 nan 0.000 0.442 195 L N 2.306 123.518 121.223 -0.018 0.000 2.012 195 L HA -0.093 4.247 4.340 0.000 0.000 0.210 195 L C 2.273 179.171 176.870 0.047 0.000 1.073 195 L CA 2.080 56.909 54.840 -0.018 0.000 0.748 195 L CB -0.726 41.269 42.059 -0.107 0.000 0.891 195 L HN 0.236 nan 8.230 nan 0.000 0.431 196 K N -0.920 119.498 120.400 0.030 0.000 2.032 196 K HA -0.173 4.148 4.320 0.000 0.000 0.209 196 K C 1.975 178.649 176.600 0.123 0.000 1.048 196 K CA 1.556 57.864 56.287 0.036 0.000 0.927 196 K CB -0.664 31.863 32.500 0.044 0.000 0.712 196 K HN 0.515 nan 8.250 nan 0.000 0.441 197 G N 0.684 109.629 108.800 0.242 0.000 2.418 197 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 197 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 197 G C 1.341 176.546 174.900 0.507 0.000 1.158 197 G CA 0.731 46.098 45.100 0.445 0.000 0.771 197 G HN 0.427 nan 8.290 nan 0.000 0.545 198 F N 1.371 121.421 119.950 0.166 0.000 2.102 198 F HA 0.040 4.567 4.527 0.000 0.000 0.298 198 F C 2.553 178.437 175.800 0.141 0.000 1.105 198 F CA 1.965 59.986 58.000 0.035 0.000 1.239 198 F CB -0.176 38.671 39.000 -0.255 0.000 0.991 198 F HN 0.098 nan 8.300 nan 0.000 0.474 199 K N 0.164 120.540 120.400 -0.040 0.000 2.097 199 K HA -0.193 4.127 4.320 0.000 0.000 0.206 199 K C 1.802 178.317 176.600 -0.141 0.000 1.049 199 K CA 1.803 57.955 56.287 -0.226 0.000 0.933 199 K CB -0.271 32.025 32.500 -0.340 0.000 0.717 199 K HN 0.229 nan 8.250 nan 0.000 0.442 200 D N 0.518 120.903 120.400 -0.024 0.000 2.104 200 D HA -0.168 4.472 4.640 0.000 0.000 0.194 200 D C 1.821 178.123 176.300 0.004 0.000 0.994 200 D CA 1.243 55.253 54.000 0.017 0.000 0.830 200 D CB -0.088 40.767 40.800 0.092 0.000 0.959 200 D HN 0.277 nan 8.370 nan 0.000 0.452 201 I N 0.455 121.039 120.570 0.024 0.000 2.193 201 I HA -0.197 3.974 4.170 0.000 0.000 0.240 201 I C 2.279 178.340 176.117 -0.093 0.000 1.084 201 I CA 0.435 61.739 61.300 0.008 0.000 1.365 201 I CB -0.106 37.962 38.000 0.114 0.000 1.064 201 I HN -0.037 nan 8.210 nan 0.000 0.410 202 I N 0.447 120.874 120.570 -0.238 0.000 2.208 202 I HA -0.165 4.005 4.170 0.000 0.000 0.245 202 I C 0.374 176.409 176.117 -0.136 0.000 1.097 202 I CA 1.391 62.535 61.300 -0.260 0.000 1.363 202 I CB -1.272 36.448 38.000 -0.466 0.000 1.051 202 I HN 0.359 nan 8.210 nan 0.000 0.413 203 T N -0.087 114.410 114.554 -0.096 0.000 0.559 203 T HA -0.104 4.246 4.350 0.000 0.000 0.772 203 T C 0.936 175.638 174.700 0.004 0.000 0.992 203 T CA 0.320 62.393 62.100 -0.045 0.000 4.067 203 T CB -0.537 68.306 68.868 -0.042 0.000 2.298 203 T HN 0.206 nan 8.240 nan 0.000 0.397 204 T N 2.526 117.080 114.554 -0.001 0.000 2.699 204 T HA -0.179 4.171 4.350 0.000 0.000 0.268 204 T C 2.101 176.857 174.700 0.093 0.000 1.036 204 T CA 1.922 64.046 62.100 0.040 0.000 1.147 204 T CB -0.149 68.721 68.868 0.004 0.000 0.862 204 T HN 0.589 nan 8.240 nan 0.000 0.446 205 K N 0.636 121.061 120.400 0.042 0.000 2.020 205 K HA -0.144 4.176 4.320 0.000 0.000 0.212 205 K C 2.485 179.095 176.600 0.018 0.000 1.050 205 K CA 1.494 57.798 56.287 0.029 0.000 0.929 205 K CB -0.147 32.354 32.500 0.003 0.000 0.714 205 K HN 0.211 nan 8.250 nan 0.000 0.443 206 K N -0.010 120.383 120.400 -0.011 0.000 2.057 206 K HA -0.149 4.171 4.320 0.000 0.000 0.206 206 K C 2.076 178.617 176.600 -0.098 0.000 1.050 206 K CA 1.115 57.354 56.287 -0.079 0.000 0.935 206 K CB -0.184 32.242 32.500 -0.123 0.000 0.715 206 K HN 0.032 nan 8.250 nan 0.000 0.439 207 F N 2.120 121.980 119.950 -0.150 0.000 2.065 207 F HA -0.260 4.267 4.527 0.000 0.000 0.298 207 F C 1.915 177.694 175.800 -0.035 0.000 1.112 207 F CA 1.883 59.829 58.000 -0.090 0.000 1.212 207 F CB 0.016 39.037 39.000 0.035 0.000 0.975 207 F HN -0.061 nan 8.300 nan 0.000 0.476 208 K N -0.213 120.298 120.400 0.185 0.000 2.283 208 K HA -0.185 4.135 4.320 0.000 0.000 0.202 208 K C 2.113 178.710 176.600 -0.005 0.000 1.048 208 K CA 1.197 57.556 56.287 0.120 0.000 0.948 208 K CB -0.109 32.482 32.500 0.152 0.000 0.742 208 K HN 0.267 nan 8.250 nan 0.000 0.458 209 K N 0.737 121.098 120.400 -0.066 0.000 2.067 209 K HA -0.079 4.242 4.320 0.000 0.000 0.203 209 K C 2.007 178.518 176.600 -0.148 0.000 1.048 209 K CA 1.087 57.328 56.287 -0.076 0.000 0.954 209 K CB 0.239 32.699 32.500 -0.067 0.000 0.737 209 K HN 0.080 nan 8.250 nan 0.000 0.444 210 V N -1.227 118.473 119.914 -0.357 0.000 2.719 210 V HA 0.062 4.183 4.120 0.000 0.000 0.252 210 V C 0.640 176.274 176.094 -0.767 0.000 1.065 210 V CA 0.808 62.785 62.300 -0.539 0.000 1.086 210 V CB -0.400 30.884 31.823 -0.898 0.000 0.700 210 V HN 0.106 nan 8.190 nan 0.000 0.467 211 F N 3.548 123.206 119.950 -0.487 0.000 2.371 211 F HA 0.573 5.100 4.527 0.000 0.000 0.343 211 F C -2.331 173.342 175.800 -0.211 0.000 1.150 211 F CA -2.447 55.187 58.000 -0.611 0.000 1.220 211 F CB 0.907 39.482 39.000 -0.709 0.000 1.475 211 F HN 0.101 nan 8.300 nan 0.000 0.521 212 P HA 0.085 nan 4.420 nan 0.000 0.274 212 P C -0.077 177.383 177.300 0.265 0.000 1.237 212 P CA -0.221 62.982 63.100 0.172 0.000 0.793 212 P CB 1.017 32.813 31.700 0.160 0.000 0.977 213 T N 0.205 114.876 114.554 0.195 0.000 2.794 213 T HA 0.426 4.776 4.350 0.000 0.000 0.296 213 T C 0.448 175.236 174.700 0.147 0.000 0.949 213 T CA -0.647 61.557 62.100 0.174 0.000 1.101 213 T CB -0.297 68.646 68.868 0.125 0.000 0.905 213 T HN 0.162 nan 8.240 nan 0.000 0.516 214 L N 3.171 124.475 121.223 0.136 0.000 2.421 214 L HA 0.450 4.790 4.340 0.000 0.000 0.263 214 L C 1.239 178.138 176.870 0.048 0.000 1.122 214 L CA -1.188 53.709 54.840 0.095 0.000 0.804 214 L CB 0.856 42.963 42.059 0.080 0.000 1.150 214 L HN 0.917 nan 8.230 nan 0.000 0.457 215 S N 0.737 116.456 115.700 0.032 0.000 2.568 215 S HA 0.130 4.600 4.470 0.000 0.000 0.282 215 S C 1.178 175.768 174.600 -0.017 0.000 1.338 215 S CA -0.627 57.579 58.200 0.010 0.000 1.045 215 S CB 0.601 63.806 63.200 0.007 0.000 0.873 215 S HN 0.590 nan 8.310 nan 0.000 0.516 216 L N 2.718 123.925 121.223 -0.026 0.000 2.089 216 L HA -0.123 4.217 4.340 0.000 0.000 0.213 216 L C 2.832 179.653 176.870 -0.082 0.000 1.079 216 L CA 1.681 56.489 54.840 -0.053 0.000 0.758 216 L CB -1.431 40.602 42.059 -0.045 0.000 0.891 216 L HN 1.001 nan 8.230 nan 0.000 0.433 217 G N -0.136 108.626 108.800 -0.064 0.000 2.421 217 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 217 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 217 G C 1.642 176.477 174.900 -0.109 0.000 1.171 217 G CA 0.494 45.547 45.100 -0.078 0.000 0.775 217 G HN 0.218 nan 8.290 nan 0.000 0.543 218 L N 0.074 121.252 121.223 -0.075 0.000 2.027 218 L HA -0.069 4.271 4.340 0.000 0.000 0.206 218 L C 2.595 179.387 176.870 -0.131 0.000 1.074 218 L CA 1.650 56.446 54.840 -0.074 0.000 0.745 218 L CB -0.367 41.684 42.059 -0.013 0.000 0.898 218 L HN 0.252 nan 8.230 nan 0.000 0.433 219 D N -0.041 120.284 120.400 -0.125 0.000 2.123 219 D HA -0.263 4.377 4.640 0.000 0.000 0.196 219 D C 2.205 178.341 176.300 -0.275 0.000 0.992 219 D CA 1.348 55.254 54.000 -0.157 0.000 0.833 219 D CB 0.127 40.857 40.800 -0.117 0.000 0.954 219 D HN 0.056 nan 8.370 nan 0.000 0.455 220 K N 0.182 120.381 120.400 -0.335 0.000 2.032 220 K HA -0.190 4.130 4.320 0.000 0.000 0.209 220 K C 2.037 178.032 176.600 -1.009 0.000 1.048 220 K CA 1.411 57.366 56.287 -0.554 0.000 0.927 220 K CB -0.004 32.227 32.500 -0.448 0.000 0.712 220 K HN 0.211 nan 8.250 nan 0.000 0.441 221 E N 0.004 119.701 120.200 -0.838 0.000 2.051 221 E HA -0.180 4.171 4.350 0.000 0.000 0.192 221 E C 2.032 178.206 176.600 -0.710 0.000 0.991 221 E CA 1.488 57.280 56.400 -1.012 0.000 0.799 221 E CB -0.025 29.302 29.700 -0.622 0.000 0.748 221 E HN 0.110 nan 8.360 nan 0.000 0.449 222 V N 2.068 121.776 119.914 -0.344 0.000 2.282 222 V HA -0.301 3.819 4.120 0.000 0.000 0.249 222 V C 2.453 178.459 176.094 -0.147 0.000 1.057 222 V CA 2.398 64.626 62.300 -0.121 0.000 1.032 222 V CB -0.727 31.072 31.823 -0.040 0.000 0.645 222 V HN 0.348 nan 8.190 nan 0.000 0.447 223 R N -0.944 119.405 120.500 -0.252 0.000 2.316 223 R HA -0.097 4.243 4.340 0.000 0.000 0.202 223 R C 2.011 178.261 176.300 -0.083 0.000 1.029 223 R CA 1.281 57.294 56.100 -0.145 0.000 1.018 223 R CB -0.747 29.441 30.300 -0.188 0.000 0.888 223 R HN 0.552 nan 8.270 nan 0.000 0.471 224 Y N 0.646 120.809 120.300 -0.227 0.000 2.483 224 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 224 Y C 2.294 178.178 175.900 -0.025 0.000 1.143 224 Y CA 0.340 58.297 58.100 -0.239 0.000 1.289 224 Y CB 0.144 38.169 38.460 -0.725 0.000 0.983 224 Y HN 0.309 nan 8.280 nan 0.000 0.556 225 A N -1.460 121.451 122.820 0.152 0.000 2.308 225 A HA 0.036 4.357 4.320 0.000 0.000 0.217 225 A C -0.257 177.354 177.584 0.045 0.000 1.216 225 A CA -0.322 51.792 52.037 0.128 0.000 0.864 225 A CB -0.595 18.468 19.000 0.104 0.000 0.902 225 A HN 0.420 nan 8.150 nan 0.000 0.499 226 Y N 0.568 120.860 120.300 -0.013 0.000 2.393 226 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 226 Y C 1.173 177.087 175.900 0.023 0.000 1.029 226 Y CA 0.079 58.171 58.100 -0.013 0.000 1.239 226 Y CB 0.559 39.006 38.460 -0.022 0.000 1.170 226 Y HN 0.197 nan 8.280 nan 0.000 0.515 227 R N 3.022 123.386 120.500 -0.226 0.000 2.342 227 R HA 0.310 4.651 4.340 0.000 0.000 0.204 227 R C 1.017 177.332 176.300 0.025 0.000 0.882 227 R CA 0.395 56.486 56.100 -0.015 0.000 1.041 227 R CB 0.697 30.990 30.300 -0.011 0.000 1.188 227 R HN 1.023 nan 8.270 nan 0.000 0.598 228 G N -0.021 108.650 108.800 -0.214 0.000 2.603 228 G HA2 -0.208 3.752 3.960 0.000 0.000 0.245 228 G HA3 -0.208 3.752 3.960 0.000 0.000 0.245 228 G C -0.138 174.846 174.900 0.140 0.000 1.195 228 G CA -0.574 44.574 45.100 0.081 0.000 0.953 228 G HN 0.499 nan 8.290 nan 0.000 0.566 229 G N -0.863 108.068 108.800 0.218 0.000 2.432 229 G HA2 0.666 4.626 3.960 0.000 0.000 0.331 229 G HA3 0.666 4.626 3.960 0.000 0.000 0.331 229 G C -0.971 174.095 174.900 0.277 0.000 1.170 229 G CA -0.112 45.131 45.100 0.238 0.000 0.943 229 G HN 1.137 nan 8.290 nan 0.000 0.483 230 F N 2.406 122.420 119.950 0.108 0.000 2.405 230 F HA 0.450 4.977 4.527 0.000 0.000 0.358 230 F C 0.221 176.065 175.800 0.073 0.000 1.151 230 F CA -0.384 57.661 58.000 0.075 0.000 1.161 230 F CB 0.583 39.547 39.000 -0.060 0.000 1.245 230 F HN 0.196 nan 8.300 nan 0.000 0.545 231 T N 5.979 120.397 114.554 -0.225 0.000 2.809 231 T HA 0.281 4.631 4.350 0.000 0.000 0.296 231 T C -1.654 172.933 174.700 -0.189 0.000 1.015 231 T CA -0.361 61.612 62.100 -0.212 0.000 0.954 231 T CB 0.373 69.250 68.868 0.014 0.000 0.950 231 T HN 0.616 nan 8.240 nan 0.000 0.450 232 W N 5.071 126.012 121.300 -0.599 0.000 3.274 232 W HA 0.663 5.323 4.660 0.000 0.000 0.327 232 W C -2.573 173.862 176.519 -0.140 0.000 1.172 232 W CA -1.162 55.952 57.345 -0.386 0.000 1.217 232 W CB 1.068 30.060 29.460 -0.781 0.000 1.376 232 W HN 0.492 nan 8.180 nan 0.000 0.507 233 L N 6.397 127.252 121.223 -0.615 0.000 2.307 233 L HA 0.488 4.828 4.340 0.000 0.000 0.284 233 L C -0.241 175.893 176.870 -1.227 0.000 1.023 233 L CA -0.429 54.022 54.840 -0.648 0.000 0.810 233 L CB 1.197 43.145 42.059 -0.185 0.000 1.231 233 L HN 0.522 nan 8.230 nan 0.000 0.423 234 N N 3.166 121.198 118.700 -1.114 0.000 2.452 234 N HA -0.017 4.724 4.740 0.000 0.000 0.266 234 N C 0.481 175.853 175.510 -0.230 0.000 1.175 234 N CA 0.170 52.776 53.050 -0.741 0.000 0.945 234 N CB 0.736 39.039 38.487 -0.308 0.000 1.063 234 N HN 0.658 nan 8.380 nan 0.000 0.472 235 D N 3.087 123.429 120.400 -0.098 0.000 2.149 235 D HA -0.239 4.401 4.640 0.000 0.000 0.194 235 D C 1.531 177.797 176.300 -0.056 0.000 1.001 235 D CA 1.030 55.017 54.000 -0.022 0.000 0.849 235 D CB 0.156 40.991 40.800 0.058 0.000 0.939 235 D HN 0.640 nan 8.370 nan 0.000 0.449 236 R N -0.125 120.309 120.500 -0.111 0.000 2.153 236 R HA -0.194 4.146 4.340 0.000 0.000 0.252 236 R C 1.785 177.829 176.300 -0.427 0.000 1.158 236 R CA 1.424 57.332 56.100 -0.321 0.000 0.975 236 R CB -0.229 29.758 30.300 -0.522 0.000 0.871 236 R HN 0.199 nan 8.270 nan 0.000 0.450 237 F N 0.080 119.966 119.950 -0.106 0.000 2.721 237 F HA 0.239 4.766 4.527 0.000 0.000 0.301 237 F C 0.733 176.503 175.800 -0.050 0.000 1.096 237 F CA -0.320 57.626 58.000 -0.090 0.000 1.308 237 F CB 0.238 39.130 39.000 -0.181 0.000 1.086 237 F HN -0.199 nan 8.300 nan 0.000 0.587 238 K N 2.239 122.684 120.400 0.074 0.000 2.511 238 K HA -0.098 4.222 4.320 0.000 0.000 0.280 238 K C 0.444 177.088 176.600 0.073 0.000 1.008 238 K CA 0.484 56.808 56.287 0.062 0.000 1.050 238 K CB 0.113 32.626 32.500 0.021 0.000 0.889 238 K HN 0.289 nan 8.250 nan 0.000 0.484 239 E N 1.474 121.728 120.200 0.090 0.000 2.440 239 E HA -0.268 4.082 4.350 0.000 0.000 0.246 239 E C -1.037 175.618 176.600 0.091 0.000 1.165 239 E CA 0.995 57.438 56.400 0.072 0.000 0.726 239 E CB -0.916 28.802 29.700 0.031 0.000 1.271 239 E HN 0.499 nan 8.360 nan 0.000 0.397 240 K N 0.596 121.080 120.400 0.139 0.000 2.427 240 K HA 0.319 4.639 4.320 0.000 0.000 0.252 240 K C -0.344 176.385 176.600 0.215 0.000 0.931 240 K CA -0.559 55.818 56.287 0.149 0.000 0.793 240 K CB 1.977 34.551 32.500 0.123 0.000 1.211 240 K HN 0.045 nan 8.250 nan 0.000 0.426 241 E N 4.749 125.076 120.200 0.212 0.000 2.217 241 E HA 0.113 4.463 4.350 0.000 0.000 0.279 241 E C -0.364 176.383 176.600 0.246 0.000 1.068 241 E CA -0.328 56.237 56.400 0.275 0.000 0.882 241 E CB 0.370 30.232 29.700 0.270 0.000 1.039 241 E HN 0.449 nan 8.360 nan 0.000 0.418 242 I N 1.216 121.964 120.570 0.298 0.000 2.947 242 I HA 0.705 4.875 4.170 0.000 0.000 0.314 242 I C 0.745 177.017 176.117 0.259 0.000 1.028 242 I CA -0.990 60.486 61.300 0.294 0.000 1.077 242 I CB 1.544 39.778 38.000 0.389 0.000 1.274 242 I HN 0.503 nan 8.210 nan 0.000 0.485 243 G N 1.671 110.603 108.800 0.220 0.000 3.086 243 G HA2 0.241 4.201 3.960 0.000 0.000 0.159 243 G HA3 0.241 4.201 3.960 0.000 0.000 0.159 243 G C -0.272 174.739 174.900 0.185 0.000 1.654 243 G CA -0.539 44.658 45.100 0.162 0.000 1.078 243 G HN 0.774 nan 8.290 nan 0.000 0.558 244 E N -0.012 120.234 120.200 0.076 0.000 2.373 244 E HA 0.465 4.815 4.350 0.000 0.000 0.267 244 E C 0.100 176.561 176.600 -0.232 0.000 1.032 244 E CA 0.262 56.632 56.400 -0.049 0.000 0.889 244 E CB 1.131 30.823 29.700 -0.014 0.000 0.984 244 E HN 0.538 nan 8.360 nan 0.000 0.425 245 G N 1.605 109.929 108.800 -0.794 0.000 2.600 245 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 245 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 245 G C -1.128 173.038 174.900 -1.224 0.000 1.408 245 G CA -0.790 43.699 45.100 -1.019 0.000 0.782 245 G HN 0.451 nan 8.290 nan 0.000 0.482 246 M N -0.895 118.334 119.600 -0.620 0.000 2.569 246 M HA 0.817 5.297 4.480 0.000 0.000 0.279 246 M C -1.819 174.422 176.300 -0.099 0.000 1.253 246 M CA -0.990 54.135 55.300 -0.293 0.000 0.867 246 M CB 2.110 34.588 32.600 -0.204 0.000 1.727 246 M HN 0.369 nan 8.290 nan 0.000 0.467 247 V N 1.946 121.781 119.914 -0.132 0.000 2.555 247 V HA 0.647 4.767 4.120 0.000 0.000 0.302 247 V C -1.311 174.668 176.094 -0.192 0.000 1.038 247 V CA -0.323 61.890 62.300 -0.146 0.000 0.887 247 V CB 1.885 33.576 31.823 -0.221 0.000 0.991 247 V HN 0.753 nan 8.190 nan 0.000 0.434 248 F N 1.706 121.741 119.950 0.142 0.000 2.520 248 F HA 0.607 5.134 4.527 0.000 0.000 0.322 248 F C -0.099 175.980 175.800 0.464 0.000 1.103 248 F CA -0.563 57.609 58.000 0.287 0.000 0.926 248 F CB 2.019 41.127 39.000 0.180 0.000 1.154 248 F HN 0.427 nan 8.300 nan 0.000 0.453 249 D N 1.189 121.946 120.400 0.595 0.000 2.787 249 D HA 0.477 5.117 4.640 0.000 0.000 0.246 249 D C -1.157 175.221 176.300 0.130 0.000 1.150 249 D CA -0.266 53.945 54.000 0.352 0.000 0.864 249 D CB 2.302 43.215 40.800 0.189 0.000 1.481 249 D HN 0.135 nan 8.370 nan 0.000 0.509 250 V N 3.582 123.334 119.914 -0.271 0.000 2.572 250 V HA 0.089 4.209 4.120 0.000 0.000 0.291 250 V C 0.354 176.320 176.094 -0.212 0.000 1.039 250 V CA -0.448 61.542 62.300 -0.515 0.000 1.055 250 V CB 0.455 31.796 31.823 -0.804 0.000 0.969 250 V HN 0.518 nan 8.190 nan 0.000 0.482 251 N N 3.595 122.216 118.700 -0.131 0.000 2.406 251 N HA 0.064 4.804 4.740 0.000 0.000 0.265 251 N C 0.396 175.859 175.510 -0.078 0.000 1.203 251 N CA 0.161 53.177 53.050 -0.057 0.000 0.945 251 N CB 0.760 39.243 38.487 -0.007 0.000 1.165 251 N HN 0.821 nan 8.380 nan 0.000 0.485 252 S N 0.921 116.582 115.700 -0.066 0.000 3.527 252 S HA -0.182 4.288 4.470 0.000 0.000 0.409 252 S C 1.262 175.795 174.600 -0.113 0.000 0.900 252 S CA 0.002 58.170 58.200 -0.054 0.000 1.320 252 S CB -1.120 62.074 63.200 -0.011 0.000 0.915 252 S HN 0.613 nan 8.310 nan 0.000 0.575 253 L N 1.708 122.800 121.223 -0.218 0.000 1.997 253 L HA -0.189 4.151 4.340 0.000 0.000 0.216 253 L C 1.838 178.526 176.870 -0.304 0.000 1.074 253 L CA 2.206 56.835 54.840 -0.350 0.000 0.763 253 L CB -0.477 41.256 42.059 -0.544 0.000 0.890 253 L HN 0.710 nan 8.230 nan 0.000 0.434 254 Y N -0.747 119.471 120.300 -0.137 0.000 2.184 254 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 254 Y C -0.204 175.624 175.900 -0.119 0.000 1.129 254 Y CA 1.024 59.005 58.100 -0.200 0.000 1.144 254 Y CB -1.721 36.503 38.460 -0.394 0.000 0.995 254 Y HN 0.281 nan 8.280 nan 0.000 0.513 255 P HA -0.187 nan 4.420 nan 0.000 0.218 255 P C 1.292 178.639 177.300 0.080 0.000 1.148 255 P CA 2.035 65.180 63.100 0.074 0.000 0.822 255 P CB -0.124 31.635 31.700 0.098 0.000 0.784 256 A N -0.209 122.630 122.820 0.031 0.000 1.940 256 A HA -0.254 4.066 4.320 0.000 0.000 0.219 256 A C 2.191 179.810 177.584 0.058 0.000 1.176 256 A CA 1.588 53.646 52.037 0.035 0.000 0.631 256 A CB -1.124 17.854 19.000 -0.038 0.000 0.814 256 A HN 0.128 nan 8.150 nan 0.000 0.446 257 Q N -0.734 119.087 119.800 0.035 0.000 2.083 257 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 257 Q C 2.081 178.105 176.000 0.040 0.000 0.969 257 Q CA 1.468 57.291 55.803 0.034 0.000 0.838 257 Q CB -0.546 28.266 28.738 0.124 0.000 0.900 257 Q HN 0.775 nan 8.270 nan 0.000 0.436 258 M N -0.805 118.809 119.600 0.022 0.000 2.296 258 M HA -0.148 4.333 4.480 0.000 0.000 0.265 258 M C 1.816 178.235 176.300 0.198 0.000 1.064 258 M CA 1.209 56.477 55.300 -0.054 0.000 1.109 258 M CB -0.242 32.054 32.600 -0.506 0.000 1.396 258 M HN 0.133 nan 8.290 nan 0.000 0.430 259 Y N -0.049 120.298 120.300 0.079 0.000 2.286 259 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 259 Y C 2.110 178.064 175.900 0.091 0.000 1.124 259 Y CA 1.676 59.855 58.100 0.132 0.000 1.178 259 Y CB 0.406 38.928 38.460 0.104 0.000 1.010 259 Y HN 0.227 nan 8.280 nan 0.000 0.536 260 S N -1.794 113.952 115.700 0.077 0.000 2.648 260 S HA 0.316 4.786 4.470 0.000 0.000 0.270 260 S C 0.254 174.771 174.600 -0.139 0.000 1.080 260 S CA -0.615 57.568 58.200 -0.029 0.000 1.159 260 S CB 0.261 63.502 63.200 0.068 0.000 1.091 260 S HN -0.025 nan 8.310 nan 0.000 0.605 261 R N 1.327 121.692 120.500 -0.225 0.000 2.679 261 R HA 0.378 4.718 4.340 0.000 0.000 0.269 261 R C -0.458 175.688 176.300 -0.256 0.000 1.076 261 R CA -0.691 55.099 56.100 -0.517 0.000 1.160 261 R CB 0.180 29.874 30.300 -1.011 0.000 1.054 261 R HN 0.275 nan 8.270 nan 0.000 0.507 262 L N 2.631 123.720 121.223 -0.222 0.000 2.361 262 L HA 0.263 4.603 4.340 0.000 0.000 0.278 262 L C -0.725 176.256 176.870 0.185 0.000 1.113 262 L CA 0.520 55.390 54.840 0.050 0.000 0.849 262 L CB 0.161 42.304 42.059 0.140 0.000 1.155 262 L HN 0.355 nan 8.230 nan 0.000 0.452 263 L N 6.811 128.112 121.223 0.131 0.000 2.354 263 L HA 0.660 5.000 4.340 0.000 0.000 0.264 263 L C -2.303 174.600 176.870 0.056 0.000 1.008 263 L CA -1.991 52.919 54.840 0.118 0.000 0.819 263 L CB 2.289 44.480 42.059 0.220 0.000 1.339 263 L HN 0.467 nan 8.230 nan 0.000 0.420 264 P HA 0.230 nan 4.420 nan 0.000 0.278 264 P C -1.773 175.703 177.300 0.293 0.000 1.238 264 P CA -0.008 63.067 63.100 -0.041 0.000 0.794 264 P CB 0.871 32.299 31.700 -0.452 0.000 0.955 265 Y N -1.081 119.311 120.300 0.154 0.000 2.670 265 Y HA 0.651 5.202 4.550 0.000 0.000 0.334 265 Y C 0.141 176.096 175.900 0.091 0.000 1.185 265 Y CA -0.516 57.580 58.100 -0.006 0.000 1.053 265 Y CB 0.562 38.900 38.460 -0.204 0.000 1.298 265 Y HN 0.909 nan 8.280 nan 0.000 0.459 266 G N 1.304 110.127 108.800 0.038 0.000 2.796 266 G HA2 -0.168 3.793 3.960 0.000 0.000 0.226 266 G HA3 -0.168 3.793 3.960 0.000 0.000 0.226 266 G C -0.929 174.118 174.900 0.245 0.000 1.381 266 G CA -0.033 45.110 45.100 0.071 0.000 0.867 266 G HN 1.040 nan 8.290 nan 0.000 0.552 267 E N 1.553 121.869 120.200 0.192 0.000 2.366 267 E HA 0.473 4.823 4.350 0.000 0.000 0.266 267 E C -1.339 175.389 176.600 0.213 0.000 1.015 267 E CA -0.767 55.762 56.400 0.216 0.000 0.906 267 E CB 0.631 30.415 29.700 0.140 0.000 0.979 267 E HN 0.438 nan 8.360 nan 0.000 0.443 268 P HA 0.215 nan 4.420 nan 0.000 0.276 268 P C -0.593 176.639 177.300 -0.113 0.000 1.252 268 P CA -0.114 62.942 63.100 -0.073 0.000 0.802 268 P CB 0.733 32.297 31.700 -0.228 0.000 1.035 269 I N 0.675 121.103 120.570 -0.237 0.000 2.389 269 I HA 0.192 4.362 4.170 0.000 0.000 0.288 269 I C -0.112 175.938 176.117 -0.111 0.000 0.999 269 I CA -1.163 60.017 61.300 -0.201 0.000 1.129 269 I CB 1.960 39.725 38.000 -0.391 0.000 1.288 269 I HN -0.027 nan 8.210 nan 0.000 0.444 270 V N 7.306 127.176 119.914 -0.073 0.000 2.555 270 V HA 0.223 4.343 4.120 0.000 0.000 0.286 270 V C -0.196 175.911 176.094 0.022 0.000 1.044 270 V CA 0.005 62.262 62.300 -0.072 0.000 1.026 270 V CB 0.533 32.327 31.823 -0.049 0.000 0.981 270 V HN 0.533 nan 8.190 nan 0.000 0.480 271 F N 1.751 121.696 119.950 -0.007 0.000 2.603 271 F HA 0.772 5.299 4.527 0.000 0.000 0.317 271 F C -0.406 175.408 175.800 0.022 0.000 1.066 271 F CA -1.236 56.757 58.000 -0.012 0.000 0.941 271 F CB 1.351 40.331 39.000 -0.033 0.000 1.291 271 F HN 0.376 nan 8.300 nan 0.000 0.472 272 E N 1.148 121.500 120.200 0.254 0.000 2.248 272 E HA 0.520 4.870 4.350 0.000 0.000 0.272 272 E C 0.581 177.347 176.600 0.276 0.000 1.008 272 E CA 0.615 57.117 56.400 0.170 0.000 0.856 272 E CB 1.434 31.193 29.700 0.099 0.000 1.120 272 E HN 1.118 nan 8.360 nan 0.000 0.397 273 G N 3.814 112.729 108.800 0.192 0.000 2.564 273 G HA2 -0.322 3.639 3.960 0.000 0.000 0.273 273 G HA3 -0.322 3.639 3.960 0.000 0.000 0.273 273 G C -0.180 174.895 174.900 0.292 0.000 1.242 273 G CA 0.384 45.598 45.100 0.189 0.000 0.951 273 G HN 0.602 nan 8.290 nan 0.000 0.564 274 K N -0.177 120.286 120.400 0.105 0.000 2.270 274 K HA 0.418 4.738 4.320 0.000 0.000 0.276 274 K C 0.112 176.607 176.600 -0.175 0.000 1.023 274 K CA -0.542 55.673 56.287 -0.119 0.000 0.955 274 K CB 0.457 32.631 32.500 -0.543 0.000 0.975 274 K HN 0.575 nan 8.250 nan 0.000 0.471 275 Y N 3.942 124.007 120.300 -0.391 0.000 2.511 275 Y HA 0.142 4.692 4.550 0.000 0.000 0.332 275 Y C -0.607 174.955 175.900 -0.564 0.000 1.177 275 Y CA -0.277 57.283 58.100 -0.900 0.000 1.422 275 Y CB 0.554 38.410 38.460 -1.006 0.000 1.271 275 Y HN 0.212 nan 8.280 nan 0.000 0.550 276 V N 5.928 125.167 119.914 -1.125 0.000 2.459 276 V HA 0.146 4.266 4.120 0.000 0.000 0.295 276 V C -0.187 175.229 176.094 -1.130 0.000 1.029 276 V CA -1.548 60.273 62.300 -0.799 0.000 0.874 276 V CB 1.060 32.597 31.823 -0.477 0.000 0.985 276 V HN 0.995 nan 8.190 nan 0.000 0.438 277 W N 4.786 125.668 121.300 -0.696 0.000 2.435 277 W HA 0.090 4.750 4.660 0.000 0.000 0.337 277 W C -0.822 175.519 176.519 -0.296 0.000 1.300 277 W CA 0.759 57.894 57.345 -0.350 0.000 1.298 277 W CB 0.592 30.012 29.460 -0.068 0.000 1.217 277 W HN 0.882 nan 8.180 nan 0.000 0.565 278 D N 5.368 125.163 120.400 -1.007 0.000 2.575 278 D HA 0.014 4.654 4.640 0.000 0.000 0.250 278 D C 1.082 176.793 176.300 -0.981 0.000 1.279 278 D CA -0.275 53.263 54.000 -0.769 0.000 0.925 278 D CB 1.115 41.683 40.800 -0.386 0.000 1.261 278 D HN 0.644 nan 8.370 nan 0.000 0.567 279 E N 2.431 122.133 120.200 -0.830 0.000 2.204 279 E HA -0.183 4.167 4.350 0.000 0.000 0.195 279 E C 0.060 176.483 176.600 -0.295 0.000 0.990 279 E CA 0.918 56.991 56.400 -0.545 0.000 0.821 279 E CB 0.167 29.827 29.700 -0.066 0.000 0.750 279 E HN 0.274 nan 8.360 nan 0.000 0.477 280 D N -0.283 119.985 120.400 -0.221 0.000 2.323 280 D HA -0.047 4.593 4.640 0.000 0.000 0.209 280 D C -0.235 175.811 176.300 -0.423 0.000 0.973 280 D CA 0.771 54.635 54.000 -0.227 0.000 0.874 280 D CB 0.150 40.872 40.800 -0.130 0.000 0.930 280 D HN 0.311 nan 8.370 nan 0.000 0.521 281 Y N -0.016 120.166 120.300 -0.197 0.000 2.511 281 Y HA 0.232 4.782 4.550 0.000 0.000 0.356 281 Y C -1.778 174.075 175.900 -0.079 0.000 1.002 281 Y CA -1.650 56.389 58.100 -0.102 0.000 1.127 281 Y CB 1.657 40.082 38.460 -0.058 0.000 1.137 281 Y HN -0.090 nan 8.280 nan 0.000 0.652 282 P HA 0.020 nan 4.420 nan 0.000 0.245 282 P C -0.059 177.391 177.300 0.249 0.000 1.206 282 P CA 0.814 63.901 63.100 -0.022 0.000 0.781 282 P CB 1.046 32.775 31.700 0.047 0.000 0.994 283 L N 1.136 122.482 121.223 0.205 0.000 2.334 283 L HA 0.512 4.852 4.340 0.000 0.000 0.272 283 L C 0.564 177.671 176.870 0.395 0.000 1.020 283 L CA -0.877 54.086 54.840 0.205 0.000 0.812 283 L CB 1.323 43.285 42.059 -0.162 0.000 1.264 283 L HN 0.137 nan 8.230 nan 0.000 0.439 284 H N 1.335 120.595 119.070 0.316 0.000 3.042 284 H HA 0.506 5.062 4.556 0.000 0.000 0.346 284 H C -1.832 173.776 175.328 0.466 0.000 1.294 284 H CA -0.911 55.346 56.048 0.347 0.000 1.141 284 H CB 1.592 31.251 29.762 -0.171 0.000 1.872 284 H HN 0.449 nan 8.280 nan 0.000 0.541 285 I N 1.990 122.852 120.570 0.486 0.000 2.378 285 I HA 0.171 4.341 4.170 0.000 0.000 0.291 285 I C -0.397 175.934 176.117 0.357 0.000 0.992 285 I CA -0.563 60.928 61.300 0.317 0.000 1.154 285 I CB 1.966 40.225 38.000 0.431 0.000 1.315 285 I HN 0.458 nan 8.210 nan 0.000 0.448 286 Q N 5.962 125.919 119.800 0.262 0.000 2.333 286 Q HA 0.263 4.603 4.340 0.000 0.000 0.265 286 Q C -0.848 175.155 176.000 0.006 0.000 0.989 286 Q CA -0.492 55.467 55.803 0.260 0.000 0.842 286 Q CB 1.034 30.024 28.738 0.420 0.000 1.262 286 Q HN 0.607 nan 8.270 nan 0.000 0.451 287 H N 5.581 124.379 119.070 -0.452 0.000 2.620 287 H HA 0.467 5.023 4.556 0.000 0.000 0.313 287 H C -1.176 173.878 175.328 -0.457 0.000 1.075 287 H CA -0.401 55.073 56.048 -0.958 0.000 1.397 287 H CB 0.729 29.334 29.762 -1.928 0.000 1.446 287 H HN 0.751 nan 8.280 nan 0.000 0.493 288 I N 5.258 125.473 120.570 -0.591 0.000 2.722 288 I HA 0.372 4.542 4.170 0.000 0.000 0.295 288 I C -1.377 174.488 176.117 -0.419 0.000 1.161 288 I CA -0.894 60.127 61.300 -0.464 0.000 1.032 288 I CB 2.086 39.916 38.000 -0.284 0.000 1.244 288 I HN 0.661 nan 8.210 nan 0.000 0.421 289 R N 5.647 125.923 120.500 -0.373 0.000 2.589 289 R HA 0.794 5.135 4.340 0.000 0.000 0.293 289 R C -1.050 175.145 176.300 -0.174 0.000 0.963 289 R CA -0.358 55.612 56.100 -0.217 0.000 0.905 289 R CB 1.884 32.075 30.300 -0.182 0.000 1.144 289 R HN 0.889 nan 8.270 nan 0.000 0.459 290 C N -0.900 118.351 119.300 -0.082 0.000 3.167 290 C HA 0.440 4.900 4.460 0.000 0.000 0.348 290 C C -1.469 173.530 174.990 0.015 0.000 1.394 290 C CA -1.007 57.987 59.018 -0.040 0.000 1.204 290 C CB 1.275 28.986 27.740 -0.048 0.000 1.467 290 C HN 0.833 nan 8.230 nan 0.000 0.446 291 E N 0.038 120.263 120.200 0.042 0.000 2.277 291 E HA 0.851 5.201 4.350 0.000 0.000 0.266 291 E C -1.357 175.341 176.600 0.162 0.000 0.901 291 E CA -0.303 56.077 56.400 -0.033 0.000 0.782 291 E CB 2.316 31.974 29.700 -0.069 0.000 1.228 291 E HN 0.671 nan 8.360 nan 0.000 0.424 292 F N -1.098 118.919 119.950 0.111 0.000 2.645 292 F HA 0.631 5.158 4.527 0.000 0.000 0.310 292 F C -0.899 175.060 175.800 0.264 0.000 1.102 292 F CA -1.050 57.064 58.000 0.190 0.000 0.952 292 F CB 1.429 40.413 39.000 -0.026 0.000 1.326 292 F HN 0.061 nan 8.300 nan 0.000 0.456 293 E N 2.076 122.645 120.200 0.615 0.000 2.275 293 E HA 0.338 4.688 4.350 0.000 0.000 0.270 293 E C -1.519 175.368 176.600 0.478 0.000 0.882 293 E CA -0.907 55.777 56.400 0.474 0.000 0.758 293 E CB 3.028 32.931 29.700 0.338 0.000 1.195 293 E HN 0.796 nan 8.360 nan 0.000 0.419 294 L N 2.558 123.988 121.223 0.345 0.000 2.490 294 L HA 0.099 4.439 4.340 0.000 0.000 0.274 294 L C 0.167 177.006 176.870 -0.052 0.000 1.201 294 L CA 0.485 55.268 54.840 -0.094 0.000 0.869 294 L CB 0.186 42.200 42.059 -0.074 0.000 1.123 294 L HN 0.306 nan 8.230 nan 0.000 0.484 295 K N 3.784 124.069 120.400 -0.192 0.000 2.258 295 K HA 0.117 4.437 4.320 0.000 0.000 0.264 295 K C -0.134 176.465 176.600 -0.001 0.000 1.007 295 K CA -0.357 55.859 56.287 -0.119 0.000 0.941 295 K CB 0.475 32.779 32.500 -0.326 0.000 0.966 295 K HN 0.622 nan 8.250 nan 0.000 0.480 296 E N 0.329 120.553 120.200 0.040 0.000 2.384 296 E HA -0.013 4.338 4.350 0.000 0.000 0.266 296 E C 0.534 177.133 176.600 -0.001 0.000 1.012 296 E CA 0.682 57.108 56.400 0.044 0.000 0.901 296 E CB 0.319 30.043 29.700 0.040 0.000 0.967 296 E HN 0.779 nan 8.360 nan 0.000 0.435 297 G N 3.080 111.818 108.800 -0.104 0.000 2.148 297 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 297 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 297 G C -0.562 173.635 174.900 -1.171 0.000 0.981 297 G CA 0.453 45.224 45.100 -0.548 0.000 0.670 297 G HN 0.502 nan 8.290 nan 0.000 0.528 298 Y N -0.685 119.248 120.300 -0.612 0.000 2.528 298 Y HA 0.686 5.236 4.550 0.000 0.000 0.335 298 Y C 1.091 176.884 175.900 -0.178 0.000 1.093 298 Y CA -1.136 56.659 58.100 -0.509 0.000 1.134 298 Y CB 1.169 39.345 38.460 -0.474 0.000 1.253 298 Y HN 0.101 nan 8.280 nan 0.000 0.478 299 I N 4.846 125.483 120.570 0.111 0.000 2.474 299 I HA 0.206 4.376 4.170 0.000 0.000 0.287 299 I C -2.245 173.768 176.117 -0.173 0.000 1.048 299 I CA -1.942 59.289 61.300 -0.115 0.000 1.383 299 I CB 0.936 38.740 38.000 -0.327 0.000 1.412 299 I HN 0.303 nan 8.210 nan 0.000 0.531 300 P HA 0.154 nan 4.420 nan 0.000 0.271 300 P C -0.127 177.123 177.300 -0.084 0.000 1.218 300 P CA -0.048 63.001 63.100 -0.085 0.000 0.780 300 P CB 0.961 32.729 31.700 0.113 0.000 0.901 301 T N 0.585 115.258 114.554 0.198 0.000 3.048 301 T HA 0.258 4.608 4.350 0.000 0.000 0.254 301 T C 0.703 175.586 174.700 0.305 0.000 0.942 301 T CA 0.081 62.245 62.100 0.107 0.000 0.931 301 T CB 0.047 68.851 68.868 -0.107 0.000 1.220 301 T HN 0.230 nan 8.240 nan 0.000 0.503 302 I N 2.087 122.765 120.570 0.181 0.000 2.428 302 I HA 0.414 4.585 4.170 0.000 0.000 0.289 302 I C -0.038 176.092 176.117 0.022 0.000 1.019 302 I CA -0.316 60.932 61.300 -0.086 0.000 1.351 302 I CB 1.111 38.715 38.000 -0.659 0.000 1.412 302 I HN -0.008 nan 8.210 nan 0.000 0.513 303 Q N 6.067 125.831 119.800 -0.060 0.000 2.292 303 Q HA 0.558 4.898 4.340 0.000 0.000 0.270 303 Q C -1.272 174.667 176.000 -0.101 0.000 1.024 303 Q CA -0.580 55.129 55.803 -0.156 0.000 0.768 303 Q CB 2.296 30.838 28.738 -0.327 0.000 1.250 303 Q HN 0.582 nan 8.270 nan 0.000 0.447 304 I N 3.648 124.163 120.570 -0.092 0.000 2.321 304 I HA 0.200 4.370 4.170 0.000 0.000 0.291 304 I C 0.267 176.408 176.117 0.040 0.000 0.998 304 I CA -0.333 60.934 61.300 -0.056 0.000 1.227 304 I CB 1.326 39.203 38.000 -0.205 0.000 1.368 304 I HN 0.540 nan 8.210 nan 0.000 0.466 305 K N 4.501 124.933 120.400 0.054 0.000 2.121 305 K HA 0.118 4.438 4.320 0.000 0.000 0.203 305 K C 0.705 177.355 176.600 0.082 0.000 1.041 305 K CA 0.942 57.267 56.287 0.064 0.000 0.969 305 K CB 0.074 32.612 32.500 0.064 0.000 0.799 305 K HN 0.392 nan 8.250 nan 0.000 0.456 306 R N 0.340 120.890 120.500 0.083 0.000 2.831 306 R HA 0.302 4.642 4.340 0.000 0.000 0.337 306 R C -0.330 176.026 176.300 0.094 0.000 1.200 306 R CA -0.190 55.953 56.100 0.071 0.000 1.088 306 R CB 0.900 31.222 30.300 0.037 0.000 1.397 306 R HN -0.054 nan 8.270 nan 0.000 0.581 307 S N -0.003 115.789 115.700 0.153 0.000 2.608 307 S HA 0.302 4.772 4.470 0.000 0.000 0.291 307 S C 0.955 175.640 174.600 0.141 0.000 1.146 307 S CA -0.871 57.448 58.200 0.199 0.000 1.043 307 S CB 1.120 64.570 63.200 0.417 0.000 1.037 307 S HN 0.376 nan 8.310 nan 0.000 0.520 308 R N 1.463 122.028 120.500 0.107 0.000 2.148 308 R HA 0.030 4.370 4.340 0.000 0.000 0.223 308 R C 1.491 177.806 176.300 0.024 0.000 1.088 308 R CA 1.259 57.393 56.100 0.057 0.000 0.985 308 R CB -0.243 30.088 30.300 0.051 0.000 0.880 308 R HN 0.719 nan 8.270 nan 0.000 0.451 309 F N 0.052 119.899 119.950 -0.172 0.000 2.446 309 F HA 0.169 4.697 4.527 0.000 0.000 0.292 309 F C 0.118 175.688 175.800 -0.383 0.000 1.096 309 F CA -0.082 57.690 58.000 -0.380 0.000 1.438 309 F CB 0.443 39.039 39.000 -0.672 0.000 1.107 309 F HN -0.239 nan 8.300 nan 0.000 0.546 310 Y N 1.135 121.535 120.300 0.167 0.000 2.403 310 Y HA 0.380 4.930 4.550 0.000 0.000 0.323 310 Y C 0.088 175.999 175.900 0.020 0.000 1.226 310 Y CA -1.035 57.137 58.100 0.120 0.000 1.235 310 Y CB 0.571 39.156 38.460 0.209 0.000 1.248 310 Y HN -0.360 nan 8.280 nan 0.000 0.489 311 K N 0.553 121.065 120.400 0.187 0.000 2.276 311 K HA 0.201 4.521 4.320 0.000 0.000 0.285 311 K C 0.919 177.580 176.600 0.102 0.000 1.062 311 K CA -0.057 56.289 56.287 0.099 0.000 0.918 311 K CB 1.037 33.578 32.500 0.069 0.000 1.055 311 K HN 1.008 nan 8.250 nan 0.000 0.477 312 G N 2.747 111.586 108.800 0.065 0.000 2.484 312 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 312 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 312 G C 1.084 175.969 174.900 -0.025 0.000 1.130 312 G CA 0.355 45.474 45.100 0.032 0.000 0.784 312 G HN 0.504 nan 8.290 nan 0.000 0.543 313 N N 0.579 119.272 118.700 -0.011 0.000 2.457 313 N HA 0.056 4.796 4.740 0.000 0.000 0.180 313 N C 0.698 176.163 175.510 -0.076 0.000 1.050 313 N CA 0.422 53.454 53.050 -0.030 0.000 0.906 313 N CB 0.232 38.729 38.487 0.018 0.000 0.968 313 N HN 0.742 nan 8.380 nan 0.000 0.445 314 E N -0.862 119.301 120.200 -0.061 0.000 2.227 314 E HA 0.211 4.561 4.350 0.000 0.000 0.268 314 E C -1.123 175.437 176.600 -0.067 0.000 0.907 314 E CA -0.817 55.585 56.400 0.004 0.000 0.786 314 E CB 0.801 30.577 29.700 0.127 0.000 1.191 314 E HN -0.021 nan 8.360 nan 0.000 0.411 315 Y N 1.730 122.146 120.300 0.194 0.000 2.335 315 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 315 Y C 0.071 176.112 175.900 0.236 0.000 1.094 315 Y CA -0.466 57.743 58.100 0.181 0.000 1.253 315 Y CB 0.808 39.352 38.460 0.140 0.000 1.203 315 Y HN 0.325 nan 8.280 nan 0.000 0.508 316 L N 4.468 125.915 121.223 0.373 0.000 2.289 316 L HA 0.298 4.638 4.340 0.000 0.000 0.285 316 L C 0.879 178.067 176.870 0.530 0.000 1.049 316 L CA -0.802 54.286 54.840 0.414 0.000 0.804 316 L CB 1.566 43.878 42.059 0.422 0.000 1.195 316 L HN 0.666 nan 8.230 nan 0.000 0.428 317 K N 0.444 121.110 120.400 0.443 0.000 2.296 317 K HA 0.075 4.395 4.320 0.000 0.000 0.200 317 K C 0.628 177.523 176.600 0.492 0.000 1.048 317 K CA 0.240 56.778 56.287 0.418 0.000 0.966 317 K CB 0.260 32.932 32.500 0.286 0.000 0.754 317 K HN 0.420 nan 8.250 nan 0.000 0.466 318 S N -1.554 114.410 115.700 0.440 0.000 2.638 318 S HA 0.366 4.836 4.470 0.000 0.000 0.274 318 S C -0.029 174.471 174.600 -0.167 0.000 1.157 318 S CA -0.690 57.621 58.200 0.185 0.000 0.826 318 S CB 1.486 64.757 63.200 0.119 0.000 1.139 318 S HN 0.066 nan 8.310 nan 0.000 0.474 319 S N 0.772 116.091 115.700 -0.635 0.000 2.496 319 S HA 0.267 4.737 4.470 0.000 0.000 0.224 319 S C 1.517 176.026 174.600 -0.151 0.000 0.996 319 S CA 0.624 58.463 58.200 -0.602 0.000 0.927 319 S CB -0.384 62.398 63.200 -0.697 0.000 0.774 319 S HN 1.880 nan 8.310 nan 0.000 0.524 320 G N 0.904 109.646 108.800 -0.097 0.000 2.168 320 G HA2 -0.114 3.847 3.960 0.000 0.000 0.257 320 G HA3 -0.114 3.847 3.960 0.000 0.000 0.257 320 G C 0.904 175.645 174.900 -0.265 0.000 0.997 320 G CA 0.334 45.416 45.100 -0.031 0.000 0.708 320 G HN 1.409 nan 8.290 nan 0.000 0.520 321 G N -1.573 107.048 108.800 -0.299 0.000 2.159 321 G HA2 -0.079 3.881 3.960 0.000 0.000 0.256 321 G HA3 -0.079 3.881 3.960 0.000 0.000 0.256 321 G C 0.095 174.761 174.900 -0.390 0.000 0.977 321 G CA 1.317 46.244 45.100 -0.288 0.000 0.652 321 G HN 1.330 nan 8.290 nan 0.000 0.531 322 E N -0.722 119.126 120.200 -0.587 0.000 2.299 322 E HA 0.769 5.119 4.350 0.000 0.000 0.260 322 E C 0.215 176.655 176.600 -0.266 0.000 0.944 322 E CA -0.964 55.128 56.400 -0.514 0.000 0.815 322 E CB 0.965 30.117 29.700 -0.912 0.000 1.252 322 E HN 0.228 nan 8.360 nan 0.000 0.418 323 I N 1.985 122.472 120.570 -0.139 0.000 2.331 323 I HA 0.421 4.591 4.170 0.000 0.000 0.292 323 I C -0.087 176.072 176.117 0.069 0.000 0.998 323 I CA -0.740 60.530 61.300 -0.050 0.000 1.267 323 I CB 1.474 39.443 38.000 -0.051 0.000 1.386 323 I HN 0.475 nan 8.210 nan 0.000 0.476 324 A N 5.361 128.228 122.820 0.078 0.000 2.388 324 A HA 0.241 4.561 4.320 0.000 0.000 0.257 324 A C -0.327 177.295 177.584 0.065 0.000 1.095 324 A CA -0.260 51.846 52.037 0.116 0.000 0.791 324 A CB 0.326 19.433 19.000 0.179 0.000 1.029 324 A HN 0.742 nan 8.150 nan 0.000 0.489 325 D N 2.742 123.191 120.400 0.082 0.000 2.446 325 D HA 0.512 5.152 4.640 0.000 0.000 0.251 325 D C -1.298 175.063 176.300 0.102 0.000 1.137 325 D CA -0.018 54.030 54.000 0.080 0.000 0.890 325 D CB 0.527 41.403 40.800 0.128 0.000 1.071 325 D HN 0.450 nan 8.370 nan 0.000 0.528 326 L N 2.168 123.424 121.223 0.055 0.000 2.362 326 L HA 0.573 4.913 4.340 0.000 0.000 0.271 326 L C -0.894 176.035 176.870 0.099 0.000 1.002 326 L CA -1.036 53.855 54.840 0.085 0.000 0.818 326 L CB 2.124 44.171 42.059 -0.019 0.000 1.298 326 L HN 0.182 nan 8.230 nan 0.000 0.420 327 W N 3.930 125.276 121.300 0.076 0.000 2.294 327 W HA 0.677 5.338 4.660 0.000 0.000 0.314 327 W C -0.862 175.674 176.519 0.028 0.000 1.044 327 W CA -0.140 57.267 57.345 0.102 0.000 1.284 327 W CB 1.065 30.602 29.460 0.128 0.000 1.231 327 W HN 0.179 nan 8.180 nan 0.000 0.419 328 L N 3.610 124.925 121.223 0.153 0.000 2.346 328 L HA 0.508 4.848 4.340 0.000 0.000 0.276 328 L C 0.751 177.576 176.870 -0.074 0.000 1.006 328 L CA -1.030 53.813 54.840 0.005 0.000 0.817 328 L CB 1.750 43.778 42.059 -0.053 0.000 1.272 328 L HN 0.388 nan 8.230 nan 0.000 0.421 329 S N 0.120 115.676 115.700 -0.240 0.000 2.584 329 S HA 0.025 4.495 4.470 0.000 0.000 0.270 329 S C 0.897 175.280 174.600 -0.361 0.000 1.346 329 S CA 0.025 57.963 58.200 -0.437 0.000 1.018 329 S CB 0.608 63.239 63.200 -0.947 0.000 0.899 329 S HN 0.805 nan 8.310 nan 0.000 0.542 330 N N 1.450 119.928 118.700 -0.369 0.000 2.166 330 N HA -0.155 4.586 4.740 0.000 0.000 0.186 330 N C 1.257 176.626 175.510 -0.234 0.000 1.019 330 N CA 1.353 54.203 53.050 -0.334 0.000 0.856 330 N CB -0.781 37.531 38.487 -0.292 0.000 0.993 330 N HN 0.374 nan 8.380 nan 0.000 0.426 331 V N 1.291 121.000 119.914 -0.341 0.000 2.255 331 V HA -0.274 3.846 4.120 0.000 0.000 0.247 331 V C 1.885 177.781 176.094 -0.331 0.000 1.051 331 V CA 2.197 64.187 62.300 -0.517 0.000 1.018 331 V CB -0.692 30.568 31.823 -0.939 0.000 0.641 331 V HN 0.341 nan 8.190 nan 0.000 0.445 332 D N -0.189 120.024 120.400 -0.311 0.000 2.104 332 D HA -0.158 4.482 4.640 0.000 0.000 0.194 332 D C 2.006 178.218 176.300 -0.146 0.000 0.994 332 D CA 1.313 55.186 54.000 -0.211 0.000 0.830 332 D CB -0.351 40.324 40.800 -0.208 0.000 0.959 332 D HN 0.343 nan 8.370 nan 0.000 0.452 333 L N 1.390 122.533 121.223 -0.134 0.000 2.046 333 L HA -0.148 4.192 4.340 0.000 0.000 0.208 333 L C 1.913 178.768 176.870 -0.025 0.000 1.077 333 L CA 1.763 56.563 54.840 -0.066 0.000 0.747 333 L CB -0.492 41.553 42.059 -0.024 0.000 0.896 333 L HN -0.072 nan 8.230 nan 0.000 0.432 334 E N -1.000 119.183 120.200 -0.029 0.000 2.106 334 E HA -0.215 4.136 4.350 0.000 0.000 0.192 334 E C 2.056 178.680 176.600 0.039 0.000 0.984 334 E CA 1.157 57.565 56.400 0.013 0.000 0.806 334 E CB -0.218 29.484 29.700 0.002 0.000 0.750 334 E HN 0.321 nan 8.360 nan 0.000 0.458 335 L N 0.536 121.773 121.223 0.025 0.000 2.093 335 L HA -0.076 4.264 4.340 0.000 0.000 0.208 335 L C 2.167 179.075 176.870 0.065 0.000 1.085 335 L CA 1.551 56.427 54.840 0.061 0.000 0.755 335 L CB -0.377 41.671 42.059 -0.018 0.000 0.904 335 L HN 0.211 nan 8.230 nan 0.000 0.435 336 M N -0.965 118.641 119.600 0.010 0.000 2.086 336 M HA -0.272 4.208 4.480 0.000 0.000 0.261 336 M C 2.102 178.481 176.300 0.131 0.000 1.067 336 M CA 1.803 57.139 55.300 0.059 0.000 1.116 336 M CB -0.132 32.400 32.600 -0.113 0.000 1.348 336 M HN 0.107 nan 8.290 nan 0.000 0.407 337 K N -0.225 120.207 120.400 0.053 0.000 2.209 337 K HA -0.190 4.130 4.320 0.000 0.000 0.204 337 K C 1.885 178.477 176.600 -0.015 0.000 1.048 337 K CA 1.461 57.765 56.287 0.029 0.000 0.940 337 K CB -0.156 32.359 32.500 0.025 0.000 0.729 337 K HN 0.541 nan 8.250 nan 0.000 0.451 338 E N -0.121 120.079 120.200 0.001 0.000 2.170 338 E HA -0.098 4.252 4.350 0.000 0.000 0.191 338 E C 1.519 177.836 176.600 -0.472 0.000 0.981 338 E CA 0.593 56.921 56.400 -0.119 0.000 0.830 338 E CB 0.279 29.997 29.700 0.031 0.000 0.775 338 E HN 0.441 nan 8.360 nan 0.000 0.470 339 H N -1.902 116.926 119.070 -0.403 0.000 2.562 339 H HA 0.074 4.631 4.556 0.000 0.000 0.267 339 H C -0.193 174.709 175.328 -0.710 0.000 0.959 339 H CA 0.354 55.990 56.048 -0.687 0.000 1.204 339 H CB 0.660 30.181 29.762 -0.402 0.000 1.430 339 H HN 0.056 nan 8.280 nan 0.000 0.545 340 Y N 0.537 120.733 120.300 -0.173 0.000 2.536 340 Y HA 0.185 4.735 4.550 0.000 0.000 0.347 340 Y C -0.250 175.601 175.900 -0.081 0.000 1.000 340 Y CA -1.242 56.813 58.100 -0.075 0.000 1.051 340 Y CB 1.456 39.895 38.460 -0.035 0.000 1.259 340 Y HN -0.094 nan 8.280 nan 0.000 0.468 341 D N 3.033 123.529 120.400 0.161 0.000 2.339 341 D HA 0.280 4.920 4.640 0.000 0.000 0.241 341 D C -0.560 175.760 176.300 0.033 0.000 1.183 341 D CA 0.096 54.106 54.000 0.016 0.000 0.859 341 D CB 0.752 41.584 40.800 0.054 0.000 1.067 341 D HN 0.338 nan 8.370 nan 0.000 0.484 342 L N 2.693 123.851 121.223 -0.109 0.000 2.334 342 L HA 0.369 4.709 4.340 0.000 0.000 0.277 342 L C -0.478 176.224 176.870 -0.280 0.000 1.075 342 L CA -0.671 54.138 54.840 -0.052 0.000 0.804 342 L CB 0.428 42.467 42.059 -0.032 0.000 1.174 342 L HN 0.275 nan 8.230 nan 0.000 0.438 343 Y N 0.085 120.398 120.300 0.023 0.000 2.512 343 Y HA 0.230 4.781 4.550 0.000 0.000 0.348 343 Y C 0.346 176.223 175.900 -0.038 0.000 0.990 343 Y CA -1.208 56.887 58.100 -0.008 0.000 1.033 343 Y CB 1.443 39.895 38.460 -0.015 0.000 1.259 343 Y HN 0.623 nan 8.280 nan 0.000 0.461 344 N N -0.482 118.281 118.700 0.106 0.000 2.705 344 N HA -0.172 4.568 4.740 0.000 0.000 0.255 344 N C -1.245 174.238 175.510 -0.045 0.000 1.008 344 N CA -0.063 53.002 53.050 0.026 0.000 0.742 344 N CB -0.837 37.664 38.487 0.024 0.000 0.906 344 N HN 0.177 nan 8.380 nan 0.000 0.541 345 V N 0.574 120.433 119.914 -0.092 0.000 2.572 345 V HA 0.059 4.179 4.120 0.000 0.000 0.291 345 V C 0.766 176.685 176.094 -0.292 0.000 1.039 345 V CA 0.488 62.641 62.300 -0.245 0.000 1.055 345 V CB 1.355 32.973 31.823 -0.341 0.000 0.969 345 V HN 0.253 nan 8.190 nan 0.000 0.482 346 E N 3.582 123.571 120.200 -0.352 0.000 2.191 346 E HA 0.386 4.736 4.350 0.000 0.000 0.263 346 E C -1.677 174.702 176.600 -0.369 0.000 0.881 346 E CA -0.655 55.590 56.400 -0.259 0.000 0.757 346 E CB 1.283 30.879 29.700 -0.173 0.000 1.147 346 E HN 0.652 nan 8.360 nan 0.000 0.414 347 Y N 4.192 124.443 120.300 -0.082 0.000 2.454 347 Y HA 0.168 4.719 4.550 0.000 0.000 0.345 347 Y C 0.779 176.618 175.900 -0.102 0.000 0.970 347 Y CA -0.400 57.652 58.100 -0.081 0.000 1.204 347 Y CB 0.530 38.996 38.460 0.010 0.000 1.122 347 Y HN 0.590 nan 8.280 nan 0.000 0.514 348 I N 1.247 121.749 120.570 -0.114 0.000 2.296 348 I HA -0.056 4.114 4.170 0.000 0.000 0.242 348 I C 0.832 176.938 176.117 -0.018 0.000 1.087 348 I CA 0.918 62.143 61.300 -0.125 0.000 1.393 348 I CB -0.019 37.787 38.000 -0.323 0.000 1.093 348 I HN 0.595 nan 8.210 nan 0.000 0.421 349 S N -1.821 113.840 115.700 -0.064 0.000 2.656 349 S HA 0.779 5.249 4.470 0.000 0.000 0.265 349 S C -0.562 173.815 174.600 -0.372 0.000 1.132 349 S CA -0.236 57.880 58.200 -0.139 0.000 0.819 349 S CB 0.967 64.123 63.200 -0.073 0.000 1.119 349 S HN 0.456 nan 8.310 nan 0.000 0.476 350 G N -0.511 107.741 108.800 -0.913 0.000 2.561 350 G HA2 0.627 4.587 3.960 0.000 0.000 0.310 350 G HA3 0.627 4.587 3.960 0.000 0.000 0.310 350 G C -2.391 172.006 174.900 -0.838 0.000 1.292 350 G CA -0.771 43.765 45.100 -0.939 0.000 0.811 350 G HN 1.028 nan 8.290 nan 0.000 0.482 351 L N 0.630 121.692 121.223 -0.269 0.000 2.470 351 L HA 0.495 4.835 4.340 0.000 0.000 0.268 351 L C -0.270 176.613 176.870 0.022 0.000 0.964 351 L CA -0.862 53.895 54.840 -0.139 0.000 0.839 351 L CB 2.530 44.529 42.059 -0.101 0.000 1.276 351 L HN 0.752 nan 8.230 nan 0.000 0.403 352 K N 1.726 122.112 120.400 -0.023 0.000 2.156 352 K HA 0.814 5.134 4.320 0.000 0.000 0.250 352 K C -1.454 174.972 176.600 -0.290 0.000 0.955 352 K CA -0.612 55.702 56.287 0.044 0.000 0.855 352 K CB 2.005 34.703 32.500 0.329 0.000 1.101 352 K HN 0.176 nan 8.250 nan 0.000 0.434 353 F N 0.638 120.794 119.950 0.344 0.000 2.551 353 F HA 0.390 4.917 4.527 0.000 0.000 0.316 353 F C -0.003 175.803 175.800 0.010 0.000 1.089 353 F CA -1.161 56.976 58.000 0.229 0.000 0.915 353 F CB 1.958 40.998 39.000 0.066 0.000 1.186 353 F HN 0.322 nan 8.300 nan 0.000 0.456 354 K N 1.518 121.799 120.400 -0.199 0.000 2.380 354 K HA 0.622 4.942 4.320 0.000 0.000 0.267 354 K C -0.441 175.941 176.600 -0.364 0.000 0.990 354 K CA -0.245 55.670 56.287 -0.620 0.000 0.946 354 K CB 0.601 32.436 32.500 -1.110 0.000 0.937 354 K HN 0.721 nan 8.250 nan 0.000 0.491 355 A N 1.235 123.976 122.820 -0.132 0.000 2.498 355 A HA 0.654 4.974 4.320 0.000 0.000 0.298 355 A C -0.833 176.889 177.584 0.229 0.000 1.075 355 A CA -0.548 51.543 52.037 0.089 0.000 0.714 355 A CB 2.300 21.328 19.000 0.047 0.000 1.299 355 A HN 0.573 nan 8.150 nan 0.000 0.407 356 T N -0.951 113.731 114.554 0.214 0.000 2.821 356 T HA 0.581 4.932 4.350 0.000 0.000 0.306 356 T C 0.520 175.248 174.700 0.047 0.000 1.313 356 T CA 0.531 62.689 62.100 0.097 0.000 1.012 356 T CB 1.500 70.355 68.868 -0.022 0.000 1.298 356 T HN 1.459 nan 8.240 nan 0.000 0.502 357 T N -1.243 113.310 114.554 -0.002 0.000 3.040 357 T HA 0.305 4.655 4.350 0.000 0.000 0.266 357 T C 1.727 176.397 174.700 -0.050 0.000 1.005 357 T CA 0.756 62.844 62.100 -0.019 0.000 0.906 357 T CB 0.088 68.929 68.868 -0.044 0.000 1.082 357 T HN 0.632 nan 8.240 nan 0.000 0.531 358 G N 1.320 110.077 108.800 -0.072 0.000 2.683 358 G HA2 0.174 4.134 3.960 0.000 0.000 0.213 358 G HA3 0.174 4.134 3.960 0.000 0.000 0.213 358 G C 1.320 176.177 174.900 -0.072 0.000 1.142 358 G CA -0.059 44.986 45.100 -0.091 0.000 0.793 358 G HN 0.477 nan 8.290 nan 0.000 0.534 359 L N -0.832 120.333 121.223 -0.097 0.000 2.129 359 L HA -0.064 4.277 4.340 0.000 0.000 0.212 359 L C 2.003 178.794 176.870 -0.131 0.000 1.087 359 L CA 1.232 55.947 54.840 -0.209 0.000 0.757 359 L CB -0.220 41.619 42.059 -0.366 0.000 0.896 359 L HN 0.275 nan 8.230 nan 0.000 0.434 360 F N -1.809 118.282 119.950 0.234 0.000 2.682 360 F HA 0.104 4.631 4.527 0.000 0.000 0.308 360 F C 2.092 178.108 175.800 0.360 0.000 1.093 360 F CA -0.263 57.968 58.000 0.385 0.000 1.244 360 F CB 0.135 39.311 39.000 0.292 0.000 1.052 360 F HN -0.209 nan 8.300 nan 0.000 0.573 361 K N 0.699 121.262 120.400 0.272 0.000 2.032 361 K HA -0.183 4.138 4.320 0.000 0.000 0.209 361 K C 1.358 178.157 176.600 0.332 0.000 1.048 361 K CA 1.865 58.245 56.287 0.155 0.000 0.927 361 K CB -0.242 32.168 32.500 -0.150 0.000 0.712 361 K HN 0.181 nan 8.250 nan 0.000 0.441 362 D N 0.405 120.961 120.400 0.259 0.000 2.106 362 D HA -0.199 4.442 4.640 0.000 0.000 0.191 362 D C 1.762 178.264 176.300 0.337 0.000 0.997 362 D CA 1.168 55.306 54.000 0.231 0.000 0.834 362 D CB -0.351 40.544 40.800 0.158 0.000 0.956 362 D HN 0.110 nan 8.370 nan 0.000 0.448 363 F N 1.385 121.558 119.950 0.372 0.000 2.134 363 F HA -0.114 4.413 4.527 0.000 0.000 0.299 363 F C 2.287 178.407 175.800 0.533 0.000 1.097 363 F CA 1.070 59.375 58.000 0.508 0.000 1.264 363 F CB -0.180 39.255 39.000 0.726 0.000 1.001 363 F HN -0.135 nan 8.300 nan 0.000 0.479 364 I N 0.000 120.926 120.570 0.592 0.000 2.252 364 I HA -0.266 3.904 4.170 0.000 0.000 0.245 364 I C 2.020 178.290 176.117 0.255 0.000 1.102 364 I CA 1.300 62.853 61.300 0.421 0.000 1.385 364 I CB -0.642 37.682 38.000 0.541 0.000 1.064 364 I HN 0.088 nan 8.210 nan 0.000 0.414 365 D N 1.183 121.759 120.400 0.292 0.000 2.092 365 D HA -0.245 4.395 4.640 0.000 0.000 0.193 365 D C 2.035 178.377 176.300 0.071 0.000 0.994 365 D CA 1.446 55.554 54.000 0.180 0.000 0.828 365 D CB -0.267 40.643 40.800 0.184 0.000 0.963 365 D HN 0.283 nan 8.370 nan 0.000 0.450 366 K N -0.258 120.128 120.400 -0.025 0.000 2.044 366 K HA -0.195 4.125 4.320 0.000 0.000 0.210 366 K C 2.127 178.545 176.600 -0.303 0.000 1.049 366 K CA 1.564 57.705 56.287 -0.243 0.000 0.927 366 K CB -0.345 31.910 32.500 -0.407 0.000 0.713 366 K HN 0.197 nan 8.250 nan 0.000 0.443 367 W N 0.478 121.710 121.300 -0.114 0.000 2.640 367 W HA 0.055 4.715 4.660 0.000 0.000 0.268 367 W C 2.216 178.712 176.519 -0.038 0.000 1.263 367 W CA 0.767 58.042 57.345 -0.116 0.000 1.344 367 W CB -0.067 29.229 29.460 -0.274 0.000 1.093 367 W HN 0.076 nan 8.180 nan 0.000 0.603 368 T N -0.230 114.426 114.554 0.170 0.000 2.777 368 T HA -0.290 4.060 4.350 0.000 0.000 0.266 368 T C 1.341 176.090 174.700 0.082 0.000 1.040 368 T CA 1.511 63.671 62.100 0.100 0.000 1.141 368 T CB -0.745 68.152 68.868 0.049 0.000 0.868 368 T HN 0.159 nan 8.240 nan 0.000 0.444 369 Y N 1.910 122.192 120.300 -0.031 0.000 2.049 369 Y HA -0.185 4.365 4.550 0.000 0.000 0.277 369 Y C 2.088 177.955 175.900 -0.056 0.000 1.143 369 Y CA 1.172 59.240 58.100 -0.055 0.000 1.115 369 Y CB -0.621 37.787 38.460 -0.085 0.000 0.975 369 Y HN 0.118 nan 8.280 nan 0.000 0.487 370 I N 0.565 121.153 120.570 0.031 0.000 2.194 370 I HA -0.390 3.780 4.170 0.000 0.000 0.246 370 I C 2.636 178.721 176.117 -0.052 0.000 1.093 370 I CA 1.936 63.206 61.300 -0.049 0.000 1.355 370 I CB -0.539 37.444 38.000 -0.028 0.000 1.046 370 I HN 0.255 nan 8.210 nan 0.000 0.413 371 K N 0.726 121.135 120.400 0.016 0.000 2.009 371 K HA -0.242 4.078 4.320 0.000 0.000 0.210 371 K C 2.140 178.697 176.600 -0.071 0.000 1.049 371 K CA 2.424 58.711 56.287 -0.000 0.000 0.929 371 K CB -0.210 32.310 32.500 0.034 0.000 0.714 371 K HN 0.483 nan 8.250 nan 0.000 0.440 372 T N -2.670 111.818 114.554 -0.111 0.000 3.023 372 T HA -0.010 4.341 4.350 0.000 0.000 0.266 372 T C 1.839 176.423 174.700 -0.194 0.000 1.093 372 T CA 1.324 63.344 62.100 -0.134 0.000 1.129 372 T CB -0.109 68.686 68.868 -0.121 0.000 0.899 372 T HN 0.087 nan 8.240 nan 0.000 0.491 373 T N 2.145 116.520 114.554 -0.299 0.000 3.067 373 T HA 0.186 4.536 4.350 0.000 0.000 0.261 373 T C 0.979 175.560 174.700 -0.198 0.000 1.110 373 T CA 0.668 62.563 62.100 -0.341 0.000 1.113 373 T CB -0.135 68.343 68.868 -0.650 0.000 0.917 373 T HN 0.730 nan 8.240 nan 0.000 0.499 374 S N 0.072 115.683 115.700 -0.149 0.000 2.745 374 S HA 0.801 5.272 4.470 0.000 0.000 0.306 374 S C -1.081 173.464 174.600 -0.090 0.000 1.137 374 S CA -0.828 57.311 58.200 -0.102 0.000 0.900 374 S CB 2.849 66.002 63.200 -0.079 0.000 1.176 374 S HN 0.060 nan 8.310 nan 0.000 0.520 375 E N -1.048 119.101 120.200 -0.084 0.000 2.433 375 E HA 0.665 5.015 4.350 0.000 0.000 0.273 375 E C 0.531 177.064 176.600 -0.111 0.000 0.950 375 E CA 0.417 56.764 56.400 -0.089 0.000 0.796 375 E CB 1.024 30.681 29.700 -0.072 0.000 1.330 375 E HN 1.446 nan 8.360 nan 0.000 0.455 376 G N 1.436 110.157 108.800 -0.132 0.000 2.550 376 G HA2 -0.273 3.687 3.960 0.000 0.000 0.277 376 G HA3 -0.273 3.687 3.960 0.000 0.000 0.277 376 G C 1.124 175.824 174.900 -0.333 0.000 1.190 376 G CA 1.286 46.282 45.100 -0.174 0.000 0.971 376 G HN 1.238 nan 8.290 nan 0.000 0.559 377 A N -0.585 122.006 122.820 -0.381 0.000 1.859 377 A HA -0.034 4.286 4.320 0.000 0.000 0.217 377 A C 2.579 179.866 177.584 -0.496 0.000 1.198 377 A CA 3.284 54.887 52.037 -0.723 0.000 0.629 377 A CB -0.536 18.309 19.000 -0.258 0.000 0.830 377 A HN 1.045 nan 8.150 nan 0.000 0.446 378 I N -0.151 120.292 120.570 -0.212 0.000 2.194 378 I HA -0.262 3.908 4.170 0.000 0.000 0.246 378 I C 2.419 178.487 176.117 -0.081 0.000 1.093 378 I CA 2.066 63.316 61.300 -0.083 0.000 1.355 378 I CB -1.257 36.728 38.000 -0.025 0.000 1.046 378 I HN 0.453 nan 8.210 nan 0.000 0.413 379 K N 0.570 120.890 120.400 -0.133 0.000 2.057 379 K HA -0.206 4.115 4.320 0.000 0.000 0.207 379 K C 2.160 178.683 176.600 -0.128 0.000 1.049 379 K CA 1.278 57.502 56.287 -0.104 0.000 0.931 379 K CB 0.130 32.560 32.500 -0.117 0.000 0.714 379 K HN 0.291 nan 8.250 nan 0.000 0.440 380 Q N 0.588 120.224 119.800 -0.272 0.000 2.119 380 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 380 Q C 2.223 178.156 176.000 -0.112 0.000 0.972 380 Q CA 1.106 56.750 55.803 -0.266 0.000 0.847 380 Q CB -0.256 28.142 28.738 -0.567 0.000 0.903 380 Q HN 0.383 nan 8.270 nan 0.000 0.433 381 L N 0.017 121.162 121.223 -0.129 0.000 2.093 381 L HA -0.087 4.253 4.340 0.000 0.000 0.208 381 L C 2.404 179.250 176.870 -0.040 0.000 1.085 381 L CA 0.945 55.776 54.840 -0.015 0.000 0.755 381 L CB -0.669 41.405 42.059 0.025 0.000 0.904 381 L HN 0.105 nan 8.230 nan 0.000 0.435 382 A N 0.318 123.176 122.820 0.063 0.000 1.902 382 A HA -0.216 4.105 4.320 0.000 0.000 0.217 382 A C 2.335 179.944 177.584 0.041 0.000 1.181 382 A CA 1.644 53.787 52.037 0.177 0.000 0.623 382 A CB -0.310 18.881 19.000 0.318 0.000 0.818 382 A HN 0.287 nan 8.150 nan 0.000 0.443 383 K N -0.415 120.006 120.400 0.034 0.000 2.009 383 K HA -0.061 4.260 4.320 0.000 0.000 0.210 383 K C 1.931 178.561 176.600 0.051 0.000 1.049 383 K CA 1.407 57.722 56.287 0.048 0.000 0.929 383 K CB -0.417 32.114 32.500 0.051 0.000 0.714 383 K HN 0.428 nan 8.250 nan 0.000 0.440 384 L N 0.565 121.824 121.223 0.059 0.000 2.021 384 L HA -0.290 4.051 4.340 0.000 0.000 0.215 384 L C 2.536 179.392 176.870 -0.023 0.000 1.074 384 L CA 1.315 56.194 54.840 0.065 0.000 0.760 384 L CB -0.295 41.819 42.059 0.092 0.000 0.889 384 L HN 0.383 nan 8.230 nan 0.000 0.433 385 M N -0.886 118.602 119.600 -0.187 0.000 2.108 385 M HA -0.228 4.252 4.480 0.000 0.000 0.261 385 M C 2.282 178.570 176.300 -0.020 0.000 1.066 385 M CA 1.762 56.874 55.300 -0.313 0.000 1.107 385 M CB -0.952 30.950 32.600 -1.164 0.000 1.356 385 M HN 0.282 nan 8.290 nan 0.000 0.406 386 L N -0.207 121.020 121.223 0.006 0.000 2.156 386 L HA -0.177 4.163 4.340 0.000 0.000 0.208 386 L C 1.725 178.705 176.870 0.184 0.000 1.095 386 L CA 0.734 55.678 54.840 0.173 0.000 0.770 386 L CB -0.533 41.607 42.059 0.135 0.000 0.914 386 L HN 0.321 nan 8.230 nan 0.000 0.439 387 N N -1.394 117.387 118.700 0.134 0.000 2.373 387 N HA -0.009 4.731 4.740 0.000 0.000 0.181 387 N C 1.644 177.243 175.510 0.148 0.000 1.082 387 N CA 0.480 53.620 53.050 0.149 0.000 0.885 387 N CB 0.489 39.059 38.487 0.137 0.000 0.977 387 N HN 0.074 nan 8.380 nan 0.000 0.462 388 S N 0.622 116.388 115.700 0.111 0.000 2.524 388 S HA 0.109 4.579 4.470 0.000 0.000 0.216 388 S C 1.684 176.314 174.600 0.050 0.000 0.987 388 S CA -0.259 57.985 58.200 0.072 0.000 0.909 388 S CB 0.318 63.539 63.200 0.034 0.000 0.781 388 S HN 0.133 nan 8.310 nan 0.000 0.521 389 L N 1.404 122.673 121.223 0.078 0.000 2.005 389 L HA -0.011 4.329 4.340 0.000 0.000 0.207 389 L C 2.005 178.909 176.870 0.056 0.000 1.072 389 L CA 1.817 56.666 54.840 0.015 0.000 0.744 389 L CB -1.127 40.909 42.059 -0.037 0.000 0.895 389 L HN 0.359 nan 8.230 nan 0.000 0.433 390 Y N 0.718 121.022 120.300 0.006 0.000 2.062 390 Y HA -0.303 4.247 4.550 0.000 0.000 0.276 390 Y C 2.278 178.195 175.900 0.028 0.000 1.189 390 Y CA 2.223 60.323 58.100 -0.000 0.000 1.130 390 Y CB -1.206 37.181 38.460 -0.123 0.000 0.959 390 Y HN 0.236 nan 8.280 nan 0.000 0.499 391 G N 0.763 109.350 108.800 -0.356 0.000 2.503 391 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 391 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 391 G C 1.764 176.441 174.900 -0.373 0.000 1.131 391 G CA 1.231 46.077 45.100 -0.423 0.000 0.756 391 G HN 0.347 nan 8.290 nan 0.000 0.572 392 K N -0.151 120.070 120.400 -0.299 0.000 2.148 392 K HA 0.008 4.328 4.320 0.000 0.000 0.204 392 K C 2.101 178.442 176.600 -0.432 0.000 1.050 392 K CA 0.640 56.719 56.287 -0.347 0.000 0.942 392 K CB -0.358 31.910 32.500 -0.387 0.000 0.724 392 K HN 0.488 nan 8.250 nan 0.000 0.446 393 F N 0.412 120.185 119.950 -0.295 0.000 2.456 393 F HA 0.015 4.542 4.527 0.000 0.000 0.298 393 F C 1.374 177.021 175.800 -0.256 0.000 1.104 393 F CA 0.320 58.174 58.000 -0.243 0.000 1.435 393 F CB 0.087 38.962 39.000 -0.209 0.000 1.078 393 F HN -0.145 nan 8.300 nan 0.000 0.546 394 A N 0.254 122.930 122.820 -0.240 0.000 3.257 394 A HA 0.542 4.862 4.320 0.000 0.000 0.308 394 A C 0.070 177.468 177.584 -0.309 0.000 1.175 394 A CA -0.161 51.723 52.037 -0.255 0.000 1.018 394 A CB -0.674 18.155 19.000 -0.284 0.000 1.088 394 A HN 0.102 nan 8.150 nan 0.000 0.567 395 S N 0.223 115.774 115.700 -0.248 0.000 2.599 395 S HA 0.663 5.133 4.470 0.000 0.000 0.287 395 S C -0.498 173.985 174.600 -0.195 0.000 1.105 395 S CA -0.875 57.191 58.200 -0.222 0.000 0.899 395 S CB 1.302 64.397 63.200 -0.175 0.000 1.100 395 S HN 0.562 nan 8.310 nan 0.000 0.482 396 N N 0.407 119.001 118.700 -0.176 0.000 2.445 396 N HA 0.442 5.182 4.740 0.000 0.000 0.264 396 N C -2.249 173.194 175.510 -0.113 0.000 1.227 396 N CA -1.857 51.103 53.050 -0.148 0.000 0.963 396 N CB -0.517 37.888 38.487 -0.137 0.000 1.188 396 N HN 0.413 nan 8.380 nan 0.000 0.491 397 P HA 0.089 nan 4.420 nan 0.000 0.255 397 P C -0.531 176.731 177.300 -0.064 0.000 1.248 397 P CA 0.230 63.283 63.100 -0.077 0.000 0.807 397 P CB 0.150 31.808 31.700 -0.070 0.000 1.150 398 D N 0.857 121.218 120.400 -0.065 0.000 2.339 398 D HA 0.081 4.721 4.640 0.000 0.000 0.256 398 D C 0.404 176.673 176.300 -0.050 0.000 1.214 398 D CA -0.065 53.904 54.000 -0.051 0.000 0.877 398 D CB 1.019 41.792 40.800 -0.046 0.000 1.111 398 D HN -0.159 nan 8.370 nan 0.000 0.478 399 V N 2.999 122.887 119.914 -0.043 0.000 3.078 399 V HA 0.066 4.186 4.120 0.000 0.000 0.344 399 V C 0.672 176.750 176.094 -0.027 0.000 1.409 399 V CA -0.440 61.832 62.300 -0.047 0.000 1.146 399 V CB 0.079 31.867 31.823 -0.058 0.000 1.126 399 V HN 0.489 nan 8.190 nan 0.000 0.513 400 T N 2.517 117.060 114.554 -0.019 0.000 2.905 400 T HA 0.376 4.727 4.350 0.000 0.000 0.299 400 T C 0.783 175.479 174.700 -0.006 0.000 1.024 400 T CA 0.957 63.051 62.100 -0.010 0.000 1.151 400 T CB 0.948 69.809 68.868 -0.013 0.000 0.987 400 T HN 0.587 nan 8.240 nan 0.000 0.535 401 G N 2.196 110.997 108.800 0.002 0.000 2.509 401 G HA2 0.594 4.554 3.960 0.000 0.000 0.328 401 G HA3 0.594 4.554 3.960 0.000 0.000 0.328 401 G C -0.777 174.106 174.900 -0.029 0.000 1.194 401 G CA -0.940 44.160 45.100 0.000 0.000 0.967 401 G HN 0.583 nan 8.290 nan 0.000 0.488 402 K N -0.545 119.827 120.400 -0.046 0.000 2.130 402 K HA 0.540 4.860 4.320 0.000 0.000 0.268 402 K C -0.913 175.624 176.600 -0.106 0.000 0.983 402 K CA -0.525 55.734 56.287 -0.046 0.000 0.893 402 K CB 2.271 34.753 32.500 -0.031 0.000 1.066 402 K HN 0.157 nan 8.250 nan 0.000 0.450 403 V N 5.100 124.899 119.914 -0.193 0.000 2.409 403 V HA 0.289 4.409 4.120 0.000 0.000 0.291 403 V C -2.184 173.701 176.094 -0.348 0.000 1.020 403 V CA -2.026 59.933 62.300 -0.569 0.000 0.848 403 V CB 1.375 32.662 31.823 -0.894 0.000 0.990 403 V HN 0.728 nan 8.190 nan 0.000 0.430 404 P HA 0.383 nan 4.420 nan 0.000 0.279 404 P C -1.578 175.607 177.300 -0.193 0.000 1.239 404 P CA -0.146 62.710 63.100 -0.407 0.000 0.789 404 P CB 0.882 32.433 31.700 -0.248 0.000 0.933 405 Y N 0.693 120.793 120.300 -0.333 0.000 2.588 405 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 405 Y C -1.445 174.360 175.900 -0.157 0.000 1.065 405 Y CA -1.932 56.066 58.100 -0.171 0.000 1.038 405 Y CB 0.746 39.115 38.460 -0.152 0.000 1.297 405 Y HN 0.128 nan 8.280 nan 0.000 0.467 406 L N 3.677 124.875 121.223 -0.042 0.000 2.313 406 L HA 0.392 4.732 4.340 0.000 0.000 0.282 406 L C 0.074 176.896 176.870 -0.080 0.000 1.092 406 L CA -0.169 54.599 54.840 -0.121 0.000 0.831 406 L CB 0.304 42.355 42.059 -0.014 0.000 1.159 406 L HN 0.793 nan 8.230 nan 0.000 0.442 407 K N 2.528 122.783 120.400 -0.242 0.000 2.149 407 K HA 0.058 4.378 4.320 0.000 0.000 0.245 407 K C 0.898 177.501 176.600 0.005 0.000 1.024 407 K CA -0.192 56.029 56.287 -0.111 0.000 0.899 407 K CB 0.855 33.239 32.500 -0.193 0.000 1.038 407 K HN 0.664 nan 8.250 nan 0.000 0.496 408 E N 0.593 120.824 120.200 0.052 0.000 2.049 408 E HA -0.277 4.073 4.350 0.000 0.000 0.198 408 E C 1.046 177.649 176.600 0.006 0.000 1.007 408 E CA 2.262 58.683 56.400 0.035 0.000 0.809 408 E CB -0.344 29.378 29.700 0.037 0.000 0.749 408 E HN 0.706 nan 8.360 nan 0.000 0.450 409 N N -1.071 117.625 118.700 -0.007 0.000 2.370 409 N HA 0.081 4.821 4.740 0.000 0.000 0.198 409 N C 0.861 176.353 175.510 -0.031 0.000 1.156 409 N CA 0.400 53.441 53.050 -0.016 0.000 0.839 409 N CB 0.662 39.140 38.487 -0.014 0.000 0.989 409 N HN 0.229 nan 8.380 nan 0.000 0.468 410 G N -1.147 107.627 108.800 -0.043 0.000 2.176 410 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 410 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 410 G C 0.217 175.064 174.900 -0.088 0.000 0.986 410 G CA -0.029 45.038 45.100 -0.056 0.000 0.643 410 G HN 0.724 nan 8.290 nan 0.000 0.522 411 A N -0.382 122.375 122.820 -0.105 0.000 0.000 411 A HA 0.859 5.179 4.320 0.000 0.000 0.000 411 A C 0.406 177.863 177.584 -0.211 0.000 0.000 411 A CA -0.447 51.507 52.037 -0.138 0.000 0.000 411 A CB 0.653 19.587 19.000 -0.109 0.000 0.000 411 A HN 0.750 nan 8.150 nan 0.000 0.000 412 L N 0.410 121.493 121.223 -0.235 0.000 2.312 412 L HA 0.556 4.896 4.340 0.000 0.000 0.281 412 L C 0.671 177.231 176.870 -0.516 0.000 1.070 412 L CA -0.300 54.305 54.840 -0.393 0.000 0.805 412 L CB 1.395 43.268 42.059 -0.310 0.000 1.174 412 L HN 0.837 nan 8.230 nan 0.000 0.434 413 G N 2.275 110.501 108.800 -0.957 0.000 2.473 413 G HA2 0.706 4.666 3.960 0.000 0.000 0.321 413 G HA3 0.706 4.666 3.960 0.000 0.000 0.321 413 G C -1.572 172.739 174.900 -0.982 0.000 1.200 413 G CA -0.344 44.186 45.100 -0.949 0.000 0.963 413 G HN 0.325 nan 8.290 nan 0.000 0.483 414 F N -0.129 119.783 119.950 -0.063 0.000 2.547 414 F HA 0.577 5.104 4.527 0.000 0.000 0.316 414 F C 0.466 176.335 175.800 0.115 0.000 1.121 414 F CA -0.824 57.195 58.000 0.032 0.000 0.911 414 F CB 2.547 41.532 39.000 -0.026 0.000 1.179 414 F HN 0.122 nan 8.300 nan 0.000 0.443 415 R N 2.565 123.191 120.500 0.210 0.000 2.562 415 R HA 0.492 4.832 4.340 0.000 0.000 0.298 415 R C -0.860 175.442 176.300 0.003 0.000 0.961 415 R CA -1.128 55.016 56.100 0.073 0.000 0.881 415 R CB 2.441 32.715 30.300 -0.042 0.000 1.159 415 R HN 0.634 nan 8.270 nan 0.000 0.450 416 L N 2.505 123.728 121.223 -0.001 0.000 2.540 416 L HA 0.060 4.400 4.340 0.000 0.000 0.276 416 L C 0.774 177.610 176.870 -0.057 0.000 1.212 416 L CA 0.530 55.355 54.840 -0.024 0.000 0.893 416 L CB 0.576 42.627 42.059 -0.013 0.000 1.138 416 L HN 0.825 nan 8.230 nan 0.000 0.491 417 G N 3.445 112.204 108.800 -0.067 0.000 2.509 417 G HA2 0.132 4.093 3.960 0.000 0.000 0.269 417 G HA3 0.132 4.093 3.960 0.000 0.000 0.269 417 G C -0.533 174.348 174.900 -0.031 0.000 1.416 417 G CA -0.480 44.575 45.100 -0.075 0.000 1.052 417 G HN 0.653 nan 8.290 nan 0.000 0.542 418 E N -0.312 119.885 120.200 -0.005 0.000 2.413 418 E HA 0.187 4.537 4.350 0.000 0.000 0.263 418 E C 0.238 176.840 176.600 0.003 0.000 1.015 418 E CA -0.030 56.373 56.400 0.006 0.000 0.916 418 E CB 0.672 30.388 29.700 0.027 0.000 0.947 418 E HN 0.400 nan 8.360 nan 0.000 0.440 419 E N 2.647 122.846 120.200 -0.002 0.000 2.465 419 E HA -0.049 4.301 4.350 0.000 0.000 0.260 419 E C -0.839 175.759 176.600 -0.002 0.000 0.980 419 E CA 0.713 57.110 56.400 -0.005 0.000 0.927 419 E CB 0.405 30.100 29.700 -0.008 0.000 0.934 419 E HN 0.402 nan 8.360 nan 0.000 0.459 420 E N 2.308 122.505 120.200 -0.006 0.000 2.321 420 E HA 0.342 4.692 4.350 0.000 0.000 0.278 420 E C -1.560 175.030 176.600 -0.017 0.000 0.902 420 E CA -0.675 55.721 56.400 -0.006 0.000 0.758 420 E CB 1.850 31.551 29.700 0.003 0.000 1.213 420 E HN 0.469 nan 8.360 nan 0.000 0.426 421 T N 2.859 117.403 114.554 -0.018 0.000 2.861 421 T HA 0.366 4.716 4.350 0.000 0.000 0.287 421 T C -1.105 173.580 174.700 -0.025 0.000 1.003 421 T CA -0.647 61.438 62.100 -0.026 0.000 0.977 421 T CB 1.287 70.139 68.868 -0.026 0.000 0.996 421 T HN 0.263 nan 8.240 nan 0.000 0.448 422 K N 2.288 122.668 120.400 -0.034 0.000 2.207 422 K HA 0.357 4.677 4.320 0.000 0.000 0.255 422 K C -0.832 175.752 176.600 -0.027 0.000 0.941 422 K CA -0.754 55.514 56.287 -0.031 0.000 0.825 422 K CB 0.896 33.369 32.500 -0.046 0.000 1.119 422 K HN 0.453 nan 8.250 nan 0.000 0.430 423 D N 4.842 125.236 120.400 -0.010 0.000 2.525 423 D HA 0.051 4.691 4.640 0.000 0.000 0.235 423 D C -2.157 174.140 176.300 -0.005 0.000 1.137 423 D CA -0.586 53.416 54.000 0.004 0.000 0.868 423 D CB 0.599 41.417 40.800 0.031 0.000 1.180 423 D HN 0.327 nan 8.370 nan 0.000 0.465 424 P HA 0.083 nan 4.420 nan 0.000 0.276 424 P C 0.771 178.085 177.300 0.024 0.000 1.244 424 P CA -0.602 62.486 63.100 -0.021 0.000 0.801 424 P CB 0.863 32.541 31.700 -0.036 0.000 1.006 425 V N 0.006 119.919 119.914 -0.002 0.000 2.239 425 V HA -0.096 4.024 4.120 0.000 0.000 0.242 425 V C 0.302 176.504 176.094 0.180 0.000 1.038 425 V CA 1.567 63.891 62.300 0.039 0.000 1.002 425 V CB -0.860 30.859 31.823 -0.173 0.000 0.641 425 V HN 0.608 nan 8.190 nan 0.000 0.449 426 Y N -0.452 119.856 120.300 0.013 0.000 2.221 426 Y HA 0.189 4.740 4.550 0.000 0.000 0.317 426 Y C 1.017 176.967 175.900 0.082 0.000 1.196 426 Y CA -0.188 57.951 58.100 0.064 0.000 1.493 426 Y CB 0.276 38.752 38.460 0.026 0.000 1.268 426 Y HN 0.191 nan 8.280 nan 0.000 0.402 427 T N 1.246 115.683 114.554 -0.195 0.000 2.867 427 T HA -0.011 4.339 4.350 0.000 0.000 0.268 427 T C -1.054 173.548 174.700 -0.164 0.000 1.057 427 T CA 1.280 63.301 62.100 -0.132 0.000 1.136 427 T CB -0.822 67.974 68.868 -0.119 0.000 0.874 427 T HN 0.398 nan 8.240 nan 0.000 0.466 428 P HA -0.098 nan 4.420 nan 0.000 0.216 428 P C 1.665 178.954 177.300 -0.018 0.000 1.150 428 P CA 0.958 63.857 63.100 -0.337 0.000 0.843 428 P CB -0.164 31.038 31.700 -0.830 0.000 0.787 429 M N -0.214 119.406 119.600 0.033 0.000 2.080 429 M HA -0.049 4.432 4.480 0.000 0.000 0.260 429 M C 2.026 178.404 176.300 0.130 0.000 1.068 429 M CA 2.181 57.556 55.300 0.125 0.000 1.109 429 M CB -1.719 30.868 32.600 -0.021 0.000 1.342 429 M HN -0.091 nan 8.290 nan 0.000 0.405 430 G N -0.687 108.202 108.800 0.148 0.000 2.553 430 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 430 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 430 G C 1.491 176.540 174.900 0.248 0.000 1.195 430 G CA 1.553 46.801 45.100 0.247 0.000 0.779 430 G HN 0.412 nan 8.290 nan 0.000 0.577 431 V N 0.172 120.185 119.914 0.165 0.000 2.278 431 V HA -0.212 3.908 4.120 0.000 0.000 0.251 431 V C 2.572 178.560 176.094 -0.177 0.000 1.062 431 V CA 2.151 64.416 62.300 -0.059 0.000 1.038 431 V CB -0.594 31.159 31.823 -0.117 0.000 0.646 431 V HN 0.354 nan 8.190 nan 0.000 0.447 432 F N -0.903 119.025 119.950 -0.038 0.000 2.293 432 F HA 0.025 4.552 4.527 0.000 0.000 0.297 432 F C 2.090 177.970 175.800 0.132 0.000 1.089 432 F CA 1.145 59.139 58.000 -0.010 0.000 1.377 432 F CB -0.350 38.667 39.000 0.028 0.000 1.051 432 F HN 0.058 nan 8.300 nan 0.000 0.511 433 I N -0.141 120.618 120.570 0.315 0.000 2.179 433 I HA -0.319 3.851 4.170 0.000 0.000 0.242 433 I C 2.455 178.716 176.117 0.239 0.000 1.088 433 I CA 1.938 63.408 61.300 0.284 0.000 1.357 433 I CB -0.885 37.238 38.000 0.206 0.000 1.051 433 I HN 0.179 nan 8.210 nan 0.000 0.409 434 T N -0.380 114.245 114.554 0.118 0.000 2.833 434 T HA -0.081 4.269 4.350 0.000 0.000 0.269 434 T C 1.974 176.689 174.700 0.026 0.000 1.054 434 T CA 0.964 63.110 62.100 0.076 0.000 1.135 434 T CB -0.524 68.240 68.868 -0.173 0.000 0.869 434 T HN 0.384 nan 8.240 nan 0.000 0.466 435 A N 0.874 123.645 122.820 -0.082 0.000 1.873 435 A HA 0.031 4.352 4.320 0.000 0.000 0.215 435 A C 2.138 179.676 177.584 -0.076 0.000 1.186 435 A CA 1.111 53.032 52.037 -0.193 0.000 0.616 435 A CB -1.348 17.379 19.000 -0.456 0.000 0.823 435 A HN 0.689 nan 8.150 nan 0.000 0.442 436 W N -0.281 121.057 121.300 0.064 0.000 2.358 436 W HA -0.093 4.567 4.660 0.000 0.000 0.303 436 W C 2.786 179.379 176.519 0.124 0.000 1.208 436 W CA 1.209 58.618 57.345 0.107 0.000 1.274 436 W CB -0.073 29.448 29.460 0.101 0.000 1.138 436 W HN 0.419 nan 8.180 nan 0.000 0.515 437 A N 0.560 123.564 122.820 0.307 0.000 1.908 437 A HA -0.226 4.094 4.320 0.000 0.000 0.218 437 A C 1.931 179.575 177.584 0.100 0.000 1.181 437 A CA 1.790 53.901 52.037 0.123 0.000 0.627 437 A CB -0.774 18.243 19.000 0.028 0.000 0.818 437 A HN 0.286 nan 8.150 nan 0.000 0.445 438 R N -2.209 118.353 120.500 0.103 0.000 2.073 438 R HA -0.176 4.164 4.340 0.000 0.000 0.234 438 R C 2.187 178.486 176.300 -0.002 0.000 1.134 438 R CA 1.772 57.896 56.100 0.039 0.000 0.952 438 R CB -0.643 29.662 30.300 0.008 0.000 0.850 438 R HN 0.706 nan 8.270 nan 0.000 0.433 439 Y N 1.915 122.192 120.300 -0.039 0.000 2.114 439 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 439 Y C 2.285 178.226 175.900 0.068 0.000 1.165 439 Y CA 2.184 60.282 58.100 -0.003 0.000 1.148 439 Y CB -0.594 37.917 38.460 0.086 0.000 0.972 439 Y HN -0.021 nan 8.280 nan 0.000 0.504 440 T N -0.505 114.148 114.554 0.166 0.000 2.635 440 T HA -0.237 4.113 4.350 0.000 0.000 0.267 440 T C 1.746 176.516 174.700 0.117 0.000 1.040 440 T CA 2.367 64.522 62.100 0.091 0.000 1.156 440 T CB -0.757 68.159 68.868 0.080 0.000 0.863 440 T HN 0.443 nan 8.240 nan 0.000 0.430 441 T N 1.634 116.261 114.554 0.122 0.000 2.732 441 T HA 0.119 4.469 4.350 0.000 0.000 0.261 441 T C 2.061 176.749 174.700 -0.021 0.000 1.040 441 T CA 0.762 63.008 62.100 0.243 0.000 1.145 441 T CB -0.396 68.617 68.868 0.242 0.000 0.866 441 T HN 0.262 nan 8.240 nan 0.000 0.427 442 I N 1.203 121.596 120.570 -0.296 0.000 2.208 442 I HA -0.220 3.951 4.170 0.000 0.000 0.245 442 I C 2.748 178.682 176.117 -0.304 0.000 1.097 442 I CA 1.155 62.140 61.300 -0.524 0.000 1.363 442 I CB -0.648 36.882 38.000 -0.784 0.000 1.051 442 I HN 0.242 nan 8.210 nan 0.000 0.413 443 T N 0.500 114.869 114.554 -0.308 0.000 2.635 443 T HA -0.245 4.105 4.350 0.000 0.000 0.267 443 T C 2.001 176.582 174.700 -0.199 0.000 1.040 443 T CA 1.798 63.724 62.100 -0.290 0.000 1.156 443 T CB -0.337 68.215 68.868 -0.527 0.000 0.863 443 T HN 0.514 nan 8.240 nan 0.000 0.430 444 A N 1.159 123.876 122.820 -0.171 0.000 1.898 444 A HA 0.214 4.534 4.320 0.000 0.000 0.216 444 A C 2.642 180.051 177.584 -0.291 0.000 1.181 444 A CA 1.828 53.699 52.037 -0.278 0.000 0.620 444 A CB -1.127 17.589 19.000 -0.474 0.000 0.819 444 A HN 0.512 nan 8.150 nan 0.000 0.442 445 A N -0.869 121.824 122.820 -0.212 0.000 1.908 445 A HA -0.241 4.079 4.320 0.000 0.000 0.218 445 A C 2.161 179.718 177.584 -0.046 0.000 1.181 445 A CA 2.256 54.230 52.037 -0.104 0.000 0.627 445 A CB -0.515 18.489 19.000 0.006 0.000 0.818 445 A HN 0.536 nan 8.150 nan 0.000 0.445 446 Q N -0.211 119.545 119.800 -0.072 0.000 2.119 446 Q HA 0.046 4.386 4.340 0.000 0.000 0.201 446 Q C 1.985 177.930 176.000 -0.092 0.000 0.972 446 Q CA 1.957 57.730 55.803 -0.051 0.000 0.847 446 Q CB -0.672 28.027 28.738 -0.066 0.000 0.903 446 Q HN 0.549 nan 8.270 nan 0.000 0.433 447 A N -1.047 121.696 122.820 -0.129 0.000 2.070 447 A HA -0.129 4.191 4.320 0.000 0.000 0.220 447 A C 1.640 179.157 177.584 -0.111 0.000 1.159 447 A CA 1.382 53.337 52.037 -0.136 0.000 0.656 447 A CB -0.507 18.396 19.000 -0.161 0.000 0.800 447 A HN 0.508 nan 8.150 nan 0.000 0.453 448 C N -1.640 117.600 119.300 -0.100 0.000 2.647 448 C HA 0.299 4.760 4.460 0.000 0.000 0.296 448 C C 1.555 176.546 174.990 0.002 0.000 1.403 448 C CA -0.684 58.283 59.018 -0.085 0.000 1.781 448 C CB -2.427 25.215 27.740 -0.163 0.000 2.464 448 C HN 0.684 nan 8.230 nan 0.000 0.559 449 Y N 3.496 123.749 120.300 -0.079 0.000 2.193 449 Y HA -0.242 4.308 4.550 0.000 0.000 0.285 449 Y C 2.169 178.087 175.900 0.030 0.000 1.166 449 Y CA 2.433 60.517 58.100 -0.026 0.000 1.181 449 Y CB -0.057 38.342 38.460 -0.102 0.000 0.976 449 Y HN 0.518 nan 8.280 nan 0.000 0.520 450 D N -0.734 119.672 120.400 0.010 0.000 2.348 450 D HA -0.122 4.518 4.640 0.000 0.000 0.216 450 D C 1.416 177.702 176.300 -0.023 0.000 0.970 450 D CA 0.916 54.900 54.000 -0.026 0.000 0.889 450 D CB -0.315 40.505 40.800 0.035 0.000 0.912 450 D HN 0.432 nan 8.370 nan 0.000 0.524 451 R N -0.806 119.679 120.500 -0.026 0.000 2.531 451 R HA 0.269 4.609 4.340 0.000 0.000 0.316 451 R C 0.051 176.323 176.300 -0.046 0.000 0.955 451 R CA -0.635 55.463 56.100 -0.003 0.000 1.120 451 R CB 0.814 31.100 30.300 -0.023 0.000 1.361 451 R HN 0.034 nan 8.270 nan 0.000 0.534 452 I N 1.288 121.832 120.570 -0.042 0.000 2.533 452 I HA 0.031 4.202 4.170 0.000 0.000 0.284 452 I C 0.836 176.868 176.117 -0.142 0.000 1.109 452 I CA 0.371 61.651 61.300 -0.034 0.000 1.412 452 I CB 0.595 38.656 38.000 0.103 0.000 1.396 452 I HN 0.086 nan 8.210 nan 0.000 0.543 453 I N 6.827 127.201 120.570 -0.327 0.000 3.194 453 I HA 0.165 4.335 4.170 0.000 0.000 0.271 453 I C -0.584 175.240 176.117 -0.489 0.000 1.150 453 I CA -0.123 60.762 61.300 -0.690 0.000 1.440 453 I CB 0.087 37.498 38.000 -0.982 0.000 1.276 453 I HN 0.497 nan 8.210 nan 0.000 0.457 454 Y N 0.775 120.801 120.300 -0.457 0.000 2.521 454 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 454 Y C -1.456 174.378 175.900 -0.112 0.000 1.121 454 Y CA -1.675 56.158 58.100 -0.444 0.000 1.037 454 Y CB 1.584 39.570 38.460 -0.790 0.000 1.330 454 Y HN -0.043 nan 8.280 nan 0.000 0.452 455 C N 3.669 122.669 119.300 -0.499 0.000 2.507 455 C HA 0.648 5.108 4.460 0.000 0.000 0.319 455 C C -1.142 173.430 174.990 -0.696 0.000 1.208 455 C CA -0.682 58.164 59.018 -0.286 0.000 1.619 455 C CB 1.480 29.354 27.740 0.225 0.000 2.230 455 C HN 0.766 nan 8.230 nan 0.000 0.492 456 D N 0.921 121.143 120.400 -0.297 0.000 2.330 456 D HA 0.364 5.004 4.640 0.000 0.000 0.249 456 D C 0.732 177.081 176.300 0.083 0.000 1.306 456 D CA 0.311 54.229 54.000 -0.137 0.000 0.956 456 D CB 0.876 41.651 40.800 -0.042 0.000 1.261 456 D HN 0.796 nan 8.370 nan 0.000 0.544 457 T N 1.956 116.579 114.554 0.115 0.000 13.157 457 T HA -0.317 4.033 4.350 0.000 0.000 0.419 457 T C 0.777 175.525 174.700 0.079 0.000 1.441 457 T CA 2.039 64.212 62.100 0.122 0.000 2.364 457 T CB -1.037 67.895 68.868 0.106 0.000 2.813 457 T HN 0.604 nan 8.240 nan 0.000 0.644 458 D N 1.922 122.361 120.400 0.064 0.000 2.503 458 D HA 0.334 4.974 4.640 0.000 0.000 0.218 458 D C 0.311 176.725 176.300 0.191 0.000 1.183 458 D CA 0.539 54.536 54.000 -0.005 0.000 0.827 458 D CB 0.078 40.786 40.800 -0.152 0.000 1.034 458 D HN 0.742 nan 8.370 nan 0.000 0.510 459 S N -0.359 115.547 115.700 0.344 0.000 2.568 459 S HA 0.738 5.208 4.470 0.000 0.000 0.293 459 S C -0.565 174.335 174.600 0.500 0.000 1.089 459 S CA -0.851 57.651 58.200 0.503 0.000 0.945 459 S CB 1.977 65.433 63.200 0.426 0.000 1.077 459 S HN 0.130 nan 8.310 nan 0.000 0.485 460 I N 2.155 123.020 120.570 0.491 0.000 2.498 460 I HA 0.389 4.559 4.170 0.000 0.000 0.290 460 I C -0.610 175.752 176.117 0.409 0.000 1.032 460 I CA -0.616 60.866 61.300 0.303 0.000 1.073 460 I CB 1.872 39.822 38.000 -0.084 0.000 1.251 460 I HN 0.731 nan 8.210 nan 0.000 0.426 461 H N 7.061 126.218 119.070 0.145 0.000 2.481 461 H HA 0.574 5.130 4.556 0.000 0.000 0.333 461 H C -1.005 174.346 175.328 0.039 0.000 1.066 461 H CA -0.779 55.366 56.048 0.163 0.000 1.209 461 H CB 1.984 31.846 29.762 0.166 0.000 1.445 461 H HN 0.271 nan 8.280 nan 0.000 0.488 462 L N 1.847 123.156 121.223 0.143 0.000 2.341 462 L HA 0.296 4.636 4.340 0.000 0.000 0.267 462 L C 0.521 177.354 176.870 -0.061 0.000 1.009 462 L CA -0.855 53.991 54.840 0.009 0.000 0.819 462 L CB 2.314 44.398 42.059 0.042 0.000 1.323 462 L HN 0.530 nan 8.230 nan 0.000 0.425 463 T N 1.354 115.849 114.554 -0.099 0.000 2.930 463 T HA 0.466 4.817 4.350 0.000 0.000 0.306 463 T C 0.326 174.990 174.700 -0.059 0.000 1.045 463 T CA 0.962 63.023 62.100 -0.065 0.000 1.134 463 T CB 0.935 69.817 68.868 0.023 0.000 0.961 463 T HN 0.971 nan 8.240 nan 0.000 0.545 464 G N 1.971 110.728 108.800 -0.073 0.000 2.757 464 G HA2 -0.133 3.827 3.960 0.000 0.000 0.638 464 G HA3 -0.133 3.827 3.960 0.000 0.000 0.638 464 G C 0.481 175.318 174.900 -0.105 0.000 1.344 464 G CA 0.086 45.148 45.100 -0.064 0.000 0.855 464 G HN 1.118 nan 8.290 nan 0.000 0.537 465 T N -2.862 111.645 114.554 -0.078 0.000 3.043 465 T HA 0.411 4.761 4.350 0.000 0.000 0.272 465 T C 0.327 174.981 174.700 -0.076 0.000 0.990 465 T CA 0.749 62.797 62.100 -0.087 0.000 0.897 465 T CB 0.462 69.290 68.868 -0.068 0.000 1.111 465 T HN 0.609 nan 8.240 nan 0.000 0.529 466 E N 1.622 121.789 120.200 -0.055 0.000 2.249 466 E HA 0.394 4.744 4.350 0.000 0.000 0.280 466 E C -0.250 176.330 176.600 -0.033 0.000 1.016 466 E CA -0.570 55.804 56.400 -0.043 0.000 0.830 466 E CB 1.920 31.601 29.700 -0.031 0.000 1.081 466 E HN 0.469 nan 8.360 nan 0.000 0.395 467 I N 4.408 124.966 120.570 -0.020 0.000 2.517 467 I HA 0.036 4.206 4.170 0.000 0.000 0.285 467 I C -1.973 174.112 176.117 -0.052 0.000 1.106 467 I CA -1.664 59.647 61.300 0.018 0.000 1.402 467 I CB 0.110 38.145 38.000 0.058 0.000 1.399 467 I HN 0.073 nan 8.210 nan 0.000 0.535 468 P HA 0.063 nan 4.420 nan 0.000 0.267 468 P C -0.208 177.021 177.300 -0.117 0.000 1.205 468 P CA -0.057 62.969 63.100 -0.123 0.000 0.765 468 P CB 0.589 32.181 31.700 -0.180 0.000 0.828 469 D N 1.732 122.086 120.400 -0.078 0.000 2.116 469 D HA -0.188 4.452 4.640 0.000 0.000 0.193 469 D C 1.710 177.965 176.300 -0.075 0.000 0.998 469 D CA 1.639 55.602 54.000 -0.061 0.000 0.836 469 D CB -0.625 40.149 40.800 -0.043 0.000 0.951 469 D HN 0.253 nan 8.370 nan 0.000 0.449 470 V N 0.169 120.027 119.914 -0.094 0.000 2.660 470 V HA -0.199 3.921 4.120 0.000 0.000 0.257 470 V C 1.887 177.904 176.094 -0.128 0.000 1.088 470 V CA 1.711 63.950 62.300 -0.102 0.000 1.106 470 V CB -1.162 30.593 31.823 -0.112 0.000 0.686 470 V HN 0.488 nan 8.190 nan 0.000 0.481 471 I N -4.702 115.765 120.570 -0.171 0.000 4.154 471 I HA 0.311 4.481 4.170 0.000 0.000 0.334 471 I C 1.980 178.026 176.117 -0.118 0.000 1.371 471 I CA -0.072 61.109 61.300 -0.198 0.000 1.110 471 I CB -0.116 37.645 38.000 -0.398 0.000 1.085 471 I HN -0.061 nan 8.210 nan 0.000 0.398 472 K N 1.743 122.096 120.400 -0.079 0.000 2.059 472 K HA -0.214 4.106 4.320 0.000 0.000 0.212 472 K C 1.259 177.886 176.600 0.045 0.000 1.050 472 K CA 2.384 58.665 56.287 -0.010 0.000 0.927 472 K CB -0.273 32.224 32.500 -0.005 0.000 0.714 472 K HN 0.391 nan 8.250 nan 0.000 0.447 473 D N 0.576 120.998 120.400 0.036 0.000 2.265 473 D HA -0.126 4.514 4.640 0.000 0.000 0.208 473 D C 1.501 177.885 176.300 0.140 0.000 0.977 473 D CA 1.011 55.057 54.000 0.077 0.000 0.871 473 D CB 0.017 40.844 40.800 0.045 0.000 0.925 473 D HN 0.472 nan 8.370 nan 0.000 0.485 474 I N -2.796 117.841 120.570 0.111 0.000 3.927 474 I HA 0.206 4.376 4.170 0.000 0.000 0.332 474 I C -0.254 176.064 176.117 0.336 0.000 1.485 474 I CA -0.346 61.027 61.300 0.121 0.000 1.131 474 I CB 0.641 38.631 38.000 -0.016 0.000 1.092 474 I HN -0.386 nan 8.210 nan 0.000 0.410 475 V N 2.428 122.531 119.914 0.315 0.000 2.394 475 V HA 0.482 4.603 4.120 0.000 0.000 0.282 475 V C -0.676 175.611 176.094 0.323 0.000 1.031 475 V CA -0.060 62.450 62.300 0.350 0.000 0.881 475 V CB 1.401 33.383 31.823 0.266 0.000 0.982 475 V HN 0.319 nan 8.190 nan 0.000 0.451 476 D N 5.142 125.725 120.400 0.305 0.000 2.937 476 D HA 0.317 4.957 4.640 0.000 0.000 0.215 476 D C -2.303 174.070 176.300 0.121 0.000 1.274 476 D CA -1.243 52.836 54.000 0.131 0.000 0.869 476 D CB 3.363 44.108 40.800 -0.092 0.000 1.675 476 D HN 0.125 nan 8.370 nan 0.000 0.538 477 P HA -0.077 nan 4.420 nan 0.000 0.216 477 P C 0.718 178.034 177.300 0.026 0.000 1.150 477 P CA 1.504 64.639 63.100 0.058 0.000 0.843 477 P CB 0.579 32.297 31.700 0.030 0.000 0.787 478 K N -2.108 118.283 120.400 -0.016 0.000 2.424 478 K HA 0.128 4.449 4.320 0.000 0.000 0.200 478 K C 0.450 177.012 176.600 -0.065 0.000 1.279 478 K CA -0.151 56.114 56.287 -0.037 0.000 0.918 478 K CB 0.316 32.787 32.500 -0.048 0.000 1.287 478 K HN -0.053 nan 8.250 nan 0.000 0.502 479 K N 2.313 122.624 120.400 -0.149 0.000 2.530 479 K HA -0.078 4.242 4.320 0.000 0.000 0.280 479 K C -0.165 176.412 176.600 -0.038 0.000 1.004 479 K CA -0.149 56.007 56.287 -0.219 0.000 1.071 479 K CB 0.230 32.325 32.500 -0.674 0.000 0.876 479 K HN -0.045 nan 8.250 nan 0.000 0.487 480 L N 2.923 124.137 121.223 -0.016 0.000 2.601 480 L HA -0.011 4.329 4.340 0.000 0.000 0.277 480 L C 1.206 178.158 176.870 0.138 0.000 1.219 480 L CA 2.002 56.853 54.840 0.017 0.000 0.915 480 L CB -0.022 41.994 42.059 -0.073 0.000 1.160 480 L HN 0.943 nan 8.230 nan 0.000 0.494 481 G N 2.275 111.105 108.800 0.049 0.000 2.268 481 G HA2 -0.323 3.637 3.960 0.000 0.000 0.240 481 G HA3 -0.323 3.637 3.960 0.000 0.000 0.240 481 G C 0.188 175.030 174.900 -0.098 0.000 1.010 481 G CA 0.263 45.348 45.100 -0.025 0.000 0.618 481 G HN 0.625 nan 8.290 nan 0.000 0.516 482 Y N -0.377 119.848 120.300 -0.125 0.000 2.299 482 Y HA 0.556 5.106 4.550 0.000 0.000 0.335 482 Y C 0.748 176.569 175.900 -0.131 0.000 1.287 482 Y CA -0.830 57.229 58.100 -0.068 0.000 1.424 482 Y CB 0.368 38.848 38.460 0.032 0.000 1.326 482 Y HN 0.200 nan 8.280 nan 0.000 0.567 483 W N 0.994 122.412 121.300 0.196 0.000 2.316 483 W HA 0.608 5.269 4.660 0.000 0.000 0.311 483 W C -0.428 176.261 176.519 0.284 0.000 1.217 483 W CA -0.488 56.975 57.345 0.197 0.000 1.199 483 W CB 0.793 30.318 29.460 0.108 0.000 1.202 483 W HN 0.505 nan 8.180 nan 0.000 0.528 484 A N 2.535 125.648 122.820 0.489 0.000 2.317 484 A HA 0.312 4.632 4.320 0.000 0.000 0.327 484 A C -1.089 176.739 177.584 0.406 0.000 1.178 484 A CA -0.749 51.510 52.037 0.371 0.000 0.817 484 A CB 0.385 19.503 19.000 0.196 0.000 1.189 484 A HN 0.617 nan 8.150 nan 0.000 0.489 485 H N 1.466 120.623 119.070 0.145 0.000 3.160 485 H HA 0.197 4.753 4.556 0.000 0.000 0.257 485 H C 0.805 176.026 175.328 -0.178 0.000 1.140 485 H CA 0.494 56.384 56.048 -0.264 0.000 1.492 485 H CB 0.652 30.288 29.762 -0.210 0.000 1.529 485 H HN 0.867 nan 8.280 nan 0.000 0.490 486 E N 3.409 123.506 120.200 -0.172 0.000 2.042 486 E HA 0.022 4.372 4.350 0.000 0.000 0.189 486 E C -0.212 176.234 176.600 -0.256 0.000 0.974 486 E CA 0.923 57.238 56.400 -0.142 0.000 0.806 486 E CB 0.358 30.046 29.700 -0.020 0.000 0.769 486 E HN 0.610 nan 8.360 nan 0.000 0.451 487 S N -1.907 113.625 115.700 -0.280 0.000 2.615 487 S HA 0.603 5.073 4.470 0.000 0.000 0.269 487 S C -0.963 173.573 174.600 -0.107 0.000 1.161 487 S CA -0.911 57.170 58.200 -0.199 0.000 0.817 487 S CB 1.808 64.979 63.200 -0.048 0.000 1.131 487 S HN -0.027 nan 8.310 nan 0.000 0.467 488 T N 2.457 117.001 114.554 -0.016 0.000 2.879 488 T HA 0.629 4.979 4.350 0.000 0.000 0.290 488 T C -0.918 173.820 174.700 0.063 0.000 0.993 488 T CA -0.538 61.581 62.100 0.032 0.000 0.975 488 T CB 0.365 69.314 68.868 0.135 0.000 0.981 488 T HN 0.636 nan 8.240 nan 0.000 0.439 489 F N 1.075 121.009 119.950 -0.027 0.000 2.458 489 F HA 0.675 5.202 4.527 0.000 0.000 0.330 489 F C 1.184 176.819 175.800 -0.276 0.000 1.082 489 F CA -1.431 56.446 58.000 -0.206 0.000 0.995 489 F CB 1.351 40.291 39.000 -0.099 0.000 1.170 489 F HN 0.469 nan 8.300 nan 0.000 0.478 490 K N 1.636 121.814 120.400 -0.370 0.000 2.076 490 K HA 0.094 4.415 4.320 0.000 0.000 0.204 490 K C -0.121 176.499 176.600 0.033 0.000 1.051 490 K CA 0.850 56.953 56.287 -0.307 0.000 0.949 490 K CB 0.225 32.411 32.500 -0.523 0.000 0.726 490 K HN 0.944 nan 8.250 nan 0.000 0.443 491 R N -1.133 119.455 120.500 0.148 0.000 2.710 491 R HA 0.677 5.018 4.340 0.000 0.000 0.270 491 R C -1.777 174.719 176.300 0.327 0.000 1.021 491 R CA -0.974 55.252 56.100 0.209 0.000 0.889 491 R CB 1.751 31.985 30.300 -0.110 0.000 1.243 491 R HN 0.024 nan 8.270 nan 0.000 0.464 492 A N 1.270 124.301 122.820 0.351 0.000 2.609 492 A HA 0.745 5.066 4.320 0.000 0.000 0.291 492 A C -1.615 176.087 177.584 0.197 0.000 1.096 492 A CA -0.920 51.179 52.037 0.104 0.000 0.684 492 A CB 2.343 21.030 19.000 -0.522 0.000 1.282 492 A HN 0.708 nan 8.150 nan 0.000 0.412 493 K N 0.901 121.213 120.400 -0.145 0.000 2.581 493 K HA 0.560 4.880 4.320 0.000 0.000 0.249 493 K C -2.276 174.231 176.600 -0.155 0.000 0.966 493 K CA -0.348 55.929 56.287 -0.018 0.000 0.811 493 K CB 1.223 33.709 32.500 -0.023 0.000 1.223 493 K HN 0.633 nan 8.250 nan 0.000 0.438 494 Y N 4.711 125.009 120.300 -0.004 0.000 2.328 494 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 494 Y C 0.955 176.856 175.900 0.001 0.000 0.966 494 Y CA -0.737 57.343 58.100 -0.033 0.000 1.136 494 Y CB 1.357 39.704 38.460 -0.189 0.000 1.170 494 Y HN 0.459 nan 8.280 nan 0.000 0.470 495 L N 3.029 124.327 121.223 0.124 0.000 2.202 495 L HA 0.230 4.570 4.340 0.000 0.000 0.205 495 L C 0.812 177.703 176.870 0.035 0.000 1.083 495 L CA 0.811 55.661 54.840 0.018 0.000 0.790 495 L CB -0.003 41.974 42.059 -0.137 0.000 0.942 495 L HN 0.653 nan 8.230 nan 0.000 0.452 496 R N -1.387 119.154 120.500 0.069 0.000 2.888 496 R HA 0.198 4.539 4.340 0.000 0.000 0.277 496 R C -1.301 175.078 176.300 0.132 0.000 0.981 496 R CA -0.890 55.256 56.100 0.076 0.000 0.841 496 R CB 0.476 30.808 30.300 0.054 0.000 1.405 496 R HN -0.147 nan 8.270 nan 0.000 0.472 497 Q N 1.601 121.505 119.800 0.173 0.000 2.304 497 Q HA -0.019 4.321 4.340 0.000 0.000 0.315 497 Q C -0.444 175.719 176.000 0.272 0.000 1.075 497 Q CA 1.136 57.115 55.803 0.293 0.000 0.988 497 Q CB 0.218 29.087 28.738 0.220 0.000 1.146 497 Q HN 0.585 nan 8.270 nan 0.000 0.383 498 K N -0.644 120.001 120.400 0.408 0.000 3.274 498 K HA -0.184 4.137 4.320 0.000 0.000 0.305 498 K C -0.664 176.032 176.600 0.160 0.000 1.225 498 K CA 1.139 57.620 56.287 0.324 0.000 0.904 498 K CB -1.872 30.767 32.500 0.232 0.000 1.227 498 K HN 0.632 nan 8.250 nan 0.000 0.453 499 T N 0.817 115.468 114.554 0.161 0.000 3.009 499 T HA 0.511 4.861 4.350 0.000 0.000 0.346 499 T C -0.840 173.948 174.700 0.146 0.000 1.092 499 T CA -0.732 61.429 62.100 0.103 0.000 1.080 499 T CB 0.277 69.201 68.868 0.092 0.000 1.037 499 T HN 0.310 nan 8.240 nan 0.000 0.487 500 Y N 1.167 121.380 120.300 -0.144 0.000 2.713 500 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 500 Y C -1.869 173.540 175.900 -0.818 0.000 1.222 500 Y CA -2.015 55.792 58.100 -0.488 0.000 1.061 500 Y CB 0.954 38.782 38.460 -1.053 0.000 1.314 500 Y HN 0.525 nan 8.280 nan 0.000 0.453 501 I N -0.286 119.782 120.570 -0.837 0.000 2.865 501 I HA 0.793 4.963 4.170 0.000 0.000 0.302 501 I C -1.404 174.295 176.117 -0.696 0.000 1.140 501 I CA -1.128 59.556 61.300 -1.027 0.000 1.021 501 I CB 2.627 39.805 38.000 -1.370 0.000 1.233 501 I HN 0.777 nan 8.210 nan 0.000 0.427 502 Q N 2.039 121.486 119.800 -0.589 0.000 2.416 502 Q HA 0.418 4.758 4.340 0.000 0.000 0.281 502 Q C -1.809 174.160 176.000 -0.052 0.000 1.067 502 Q CA -0.844 54.775 55.803 -0.308 0.000 0.809 502 Q CB 2.964 31.492 28.738 -0.351 0.000 1.418 502 Q HN 0.587 nan 8.270 nan 0.000 0.411 503 D N 1.863 122.330 120.400 0.112 0.000 2.477 503 D HA 0.296 4.936 4.640 0.000 0.000 0.239 503 D C -0.562 175.703 176.300 -0.058 0.000 1.102 503 D CA -0.220 53.837 54.000 0.096 0.000 0.901 503 D CB 0.622 41.454 40.800 0.052 0.000 1.026 503 D HN 0.278 nan 8.370 nan 0.000 0.515 504 I N 2.119 122.667 120.570 -0.037 0.000 2.474 504 I HA 0.098 4.268 4.170 0.000 0.000 0.287 504 I C 0.475 176.527 176.117 -0.109 0.000 1.048 504 I CA -0.497 60.772 61.300 -0.052 0.000 1.383 504 I CB 0.051 38.057 38.000 0.010 0.000 1.412 504 I HN 0.229 nan 8.210 nan 0.000 0.531 505 Y N 5.621 125.898 120.300 -0.038 0.000 2.465 505 Y HA 0.194 4.745 4.550 0.000 0.000 0.331 505 Y C 0.572 176.483 175.900 0.019 0.000 1.102 505 Y CA -0.142 57.899 58.100 -0.097 0.000 1.358 505 Y CB 0.648 38.967 38.460 -0.234 0.000 1.213 505 Y HN 0.365 nan 8.280 nan 0.000 0.525 506 M N 3.524 123.293 119.600 0.282 0.000 2.464 506 M HA 0.380 4.860 4.480 0.000 0.000 0.308 506 M C -0.986 175.434 176.300 0.200 0.000 1.127 506 M CA -1.265 54.149 55.300 0.189 0.000 0.913 506 M CB 2.054 34.733 32.600 0.132 0.000 1.689 506 M HN 0.468 nan 8.290 nan 0.000 0.445 507 K N 1.335 121.806 120.400 0.118 0.000 2.471 507 K HA 0.398 4.718 4.320 0.000 0.000 0.252 507 K C -1.104 175.522 176.600 0.044 0.000 0.938 507 K CA -0.277 56.058 56.287 0.081 0.000 0.796 507 K CB 1.790 34.331 32.500 0.068 0.000 1.161 507 K HN 0.668 nan 8.250 nan 0.000 0.425 508 E N 3.233 123.451 120.200 0.029 0.000 2.259 508 E HA 0.152 4.502 4.350 0.000 0.000 0.281 508 E C -0.282 176.322 176.600 0.008 0.000 1.037 508 E CA -0.324 56.085 56.400 0.016 0.000 0.854 508 E CB 0.993 30.699 29.700 0.009 0.000 1.051 508 E HN 0.504 nan 8.360 nan 0.000 0.409 509 V N 4.451 124.368 119.914 0.005 0.000 2.721 509 V HA 0.007 4.127 4.120 0.000 0.000 0.236 509 V C 0.657 176.749 176.094 -0.003 0.000 1.116 509 V CA 0.934 63.235 62.300 0.000 0.000 1.148 509 V CB 0.150 31.972 31.823 -0.001 0.000 0.886 509 V HN 0.708 nan 8.190 nan 0.000 0.490 510 D N -0.534 119.865 120.400 -0.002 0.000 3.168 510 D HA 0.199 4.839 4.640 0.000 0.000 0.219 510 D C 1.565 177.863 176.300 -0.003 0.000 1.310 510 D CA 0.960 54.958 54.000 -0.004 0.000 1.348 510 D CB 0.242 41.039 40.800 -0.006 0.000 0.925 510 D HN 0.280 nan 8.370 nan 0.000 0.185 511 G N 0.341 109.139 108.800 -0.002 0.000 2.656 511 G HA2 0.031 3.991 3.960 0.000 0.000 0.211 511 G HA3 0.031 3.991 3.960 0.000 0.000 0.211 511 G C 0.746 175.647 174.900 0.002 0.000 1.137 511 G CA 0.128 45.227 45.100 -0.001 0.000 0.802 511 G HN 0.050 nan 8.290 nan 0.000 0.527 512 K N -0.485 119.916 120.400 0.002 0.000 2.102 512 K HA 0.536 4.857 4.320 0.000 0.000 0.244 512 K C -1.357 175.248 176.600 0.009 0.000 1.021 512 K CA -0.641 55.649 56.287 0.004 0.000 0.913 512 K CB 1.507 34.007 32.500 0.001 0.000 1.062 512 K HN 0.022 nan 8.250 nan 0.000 0.485 513 L N 1.602 122.833 121.223 0.013 0.000 2.349 513 L HA 0.339 4.679 4.340 0.000 0.000 0.278 513 L C -0.932 175.950 176.870 0.021 0.000 0.996 513 L CA -0.557 54.296 54.840 0.022 0.000 0.825 513 L CB 1.689 43.766 42.059 0.029 0.000 1.243 513 L HN 0.512 nan 8.230 nan 0.000 0.412 514 V N 0.767 120.694 119.914 0.023 0.000 3.126 514 V HA 0.692 4.812 4.120 0.000 0.000 0.314 514 V C -0.330 175.778 176.094 0.023 0.000 1.138 514 V CA -1.065 61.244 62.300 0.014 0.000 1.034 514 V CB 1.780 33.604 31.823 0.002 0.000 1.075 514 V HN 0.656 nan 8.190 nan 0.000 0.442 515 E N 1.450 121.650 120.200 0.001 0.000 2.415 515 E HA 0.511 4.861 4.350 0.000 0.000 0.260 515 E C 0.400 176.999 176.600 -0.002 0.000 1.016 515 E CA 1.116 57.512 56.400 -0.006 0.000 0.924 515 E CB 0.517 30.177 29.700 -0.066 0.000 0.961 515 E HN 1.082 nan 8.360 nan 0.000 0.459 516 G N 1.419 110.250 108.800 0.052 0.000 2.667 516 G HA2 0.512 4.472 3.960 0.000 0.000 0.310 516 G HA3 0.512 4.472 3.960 0.000 0.000 0.310 516 G C -0.451 174.456 174.900 0.011 0.000 1.259 516 G CA -0.597 44.534 45.100 0.052 0.000 1.019 516 G HN 0.513 nan 8.290 nan 0.000 0.496 517 S N -0.584 115.091 115.700 -0.042 0.000 2.730 517 S HA 0.501 4.971 4.470 0.000 0.000 0.284 517 S C -1.909 172.425 174.600 -0.443 0.000 1.153 517 S CA -1.129 56.984 58.200 -0.145 0.000 0.995 517 S CB 2.192 65.349 63.200 -0.072 0.000 1.058 517 S HN 0.191 nan 8.310 nan 0.000 0.552 518 P HA 0.002 nan 4.420 nan 0.000 0.222 518 P C -0.118 176.980 177.300 -0.336 0.000 1.147 518 P CA 1.174 63.688 63.100 -0.978 0.000 0.790 518 P CB -0.111 31.265 31.700 -0.542 0.000 0.780 519 D N -1.652 118.668 120.400 -0.134 0.000 2.338 519 D HA -0.034 4.606 4.640 0.000 0.000 0.224 519 D C 0.449 176.781 176.300 0.052 0.000 0.967 519 D CA 0.717 54.712 54.000 -0.007 0.000 0.896 519 D CB -0.603 40.181 40.800 -0.027 0.000 1.028 519 D HN 0.102 nan 8.370 nan 0.000 0.493 520 D N -0.063 120.358 120.400 0.036 0.000 2.500 520 D HA 0.248 4.888 4.640 0.000 0.000 0.219 520 D C -1.276 175.108 176.300 0.140 0.000 1.137 520 D CA -0.645 53.382 54.000 0.046 0.000 0.946 520 D CB -0.262 40.547 40.800 0.014 0.000 1.022 520 D HN 0.201 nan 8.370 nan 0.000 0.518 521 Y N -0.424 119.845 120.300 -0.052 0.000 2.604 521 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 521 Y C -0.085 175.830 175.900 0.025 0.000 1.158 521 Y CA -0.628 57.473 58.100 0.001 0.000 1.056 521 Y CB 0.877 39.359 38.460 0.037 0.000 1.330 521 Y HN -0.011 nan 8.280 nan 0.000 0.457 522 T N -2.632 111.888 114.554 -0.055 0.000 2.958 522 T HA 0.358 4.708 4.350 0.000 0.000 0.256 522 T C -0.341 174.363 174.700 0.006 0.000 0.983 522 T CA 0.340 62.355 62.100 -0.141 0.000 0.924 522 T CB 0.438 69.272 68.868 -0.057 0.000 1.136 522 T HN 0.639 nan 8.240 nan 0.000 0.506 523 D N 0.347 120.873 120.400 0.210 0.000 2.552 523 D HA 0.480 5.120 4.640 0.000 0.000 0.239 523 D C -1.288 175.187 176.300 0.291 0.000 1.139 523 D CA -0.576 53.549 54.000 0.209 0.000 0.914 523 D CB 2.648 43.521 40.800 0.121 0.000 1.461 523 D HN 0.027 nan 8.370 nan 0.000 0.462 524 I N 1.820 122.501 120.570 0.184 0.000 2.382 524 I HA 0.187 4.357 4.170 0.000 0.000 0.285 524 I C 0.283 176.460 176.117 0.099 0.000 1.007 524 I CA -0.533 60.839 61.300 0.119 0.000 1.142 524 I CB 1.343 39.393 38.000 0.084 0.000 1.289 524 I HN 0.121 nan 8.210 nan 0.000 0.453 525 K N 6.518 126.968 120.400 0.083 0.000 2.227 525 K HA 0.279 4.599 4.320 0.000 0.000 0.280 525 K C -1.157 175.511 176.600 0.115 0.000 1.041 525 K CA -0.385 55.953 56.287 0.085 0.000 0.905 525 K CB 0.956 33.484 32.500 0.048 0.000 1.068 525 K HN 0.298 nan 8.250 nan 0.000 0.470 526 F N 3.248 123.179 119.950 -0.031 0.000 2.411 526 F HA 0.234 4.761 4.527 0.000 0.000 0.350 526 F C -0.272 175.469 175.800 -0.100 0.000 1.114 526 F CA -0.039 57.927 58.000 -0.055 0.000 1.135 526 F CB 1.314 40.287 39.000 -0.046 0.000 1.120 526 F HN 0.414 nan 8.300 nan 0.000 0.495 527 S N 5.843 121.108 115.700 -0.724 0.000 2.561 527 S HA 0.753 5.223 4.470 0.000 0.000 0.303 527 S C -1.629 172.430 174.600 -0.902 0.000 1.110 527 S CA -0.574 57.261 58.200 -0.608 0.000 1.034 527 S CB 0.938 63.944 63.200 -0.323 0.000 1.010 527 S HN 0.437 nan 8.310 nan 0.000 0.482 528 V N 5.873 125.331 119.914 -0.759 0.000 2.459 528 V HA 0.627 4.748 4.120 0.000 0.000 0.295 528 V C -0.635 175.075 176.094 -0.640 0.000 1.029 528 V CA -0.832 60.982 62.300 -0.810 0.000 0.874 528 V CB 1.805 33.245 31.823 -0.637 0.000 0.985 528 V HN 0.740 nan 8.190 nan 0.000 0.438 529 K N 3.129 123.036 120.400 -0.821 0.000 2.376 529 K HA 0.714 5.034 4.320 0.000 0.000 0.257 529 K C -1.071 175.298 176.600 -0.385 0.000 0.939 529 K CA -0.277 55.638 56.287 -0.619 0.000 0.809 529 K CB 1.893 33.887 32.500 -0.844 0.000 1.121 529 K HN 0.795 nan 8.250 nan 0.000 0.425 530 C N 1.688 120.893 119.300 -0.158 0.000 3.050 530 C HA 0.531 4.991 4.460 0.000 0.000 0.416 530 C C -0.470 174.557 174.990 0.061 0.000 0.994 530 C CA -0.648 58.381 59.018 0.020 0.000 1.222 530 C CB 0.342 28.167 27.740 0.141 0.000 1.612 530 C HN 0.950 nan 8.230 nan 0.000 0.550 531 A N 3.856 126.742 122.820 0.111 0.000 2.548 531 A HA 0.478 4.798 4.320 0.000 0.000 0.247 531 A C 1.610 179.310 177.584 0.194 0.000 1.067 531 A CA 1.415 53.525 52.037 0.121 0.000 0.757 531 A CB -0.445 18.629 19.000 0.123 0.000 0.996 531 A HN 2.892 nan 8.150 nan 0.000 0.504 532 G N 1.422 110.275 108.800 0.089 0.000 2.205 532 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 532 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 532 G C 0.407 175.092 174.900 -0.358 0.000 0.980 532 G CA 0.511 45.646 45.100 0.059 0.000 0.632 532 G HN 1.103 nan 8.290 nan 0.000 0.533 533 M N 3.214 122.541 119.600 -0.456 0.000 2.184 533 M HA 0.461 4.941 4.480 0.000 0.000 0.351 533 M C 1.280 177.362 176.300 -0.365 0.000 1.395 533 M CA 0.447 55.320 55.300 -0.711 0.000 1.117 533 M CB 0.490 32.867 32.600 -0.372 0.000 1.708 533 M HN 0.473 nan 8.290 nan 0.000 0.468 534 T N 0.556 114.902 114.554 -0.347 0.000 2.868 534 T HA 0.142 4.492 4.350 0.000 0.000 0.292 534 T C 0.771 175.394 174.700 -0.128 0.000 1.028 534 T CA -0.759 61.231 62.100 -0.182 0.000 1.059 534 T CB 0.801 69.585 68.868 -0.140 0.000 0.991 534 T HN 0.668 nan 8.240 nan 0.000 0.531 535 D N 0.310 120.659 120.400 -0.084 0.000 2.133 535 D HA -0.112 4.528 4.640 0.000 0.000 0.195 535 D C 1.910 178.188 176.300 -0.037 0.000 0.997 535 D CA 1.354 55.319 54.000 -0.059 0.000 0.840 535 D CB -0.111 40.665 40.800 -0.040 0.000 0.947 535 D HN 0.700 nan 8.370 nan 0.000 0.452 536 K N 0.043 120.425 120.400 -0.030 0.000 2.063 536 K HA -0.101 4.219 4.320 0.000 0.000 0.208 536 K C 2.220 178.831 176.600 0.019 0.000 1.048 536 K CA 0.782 57.067 56.287 -0.004 0.000 0.928 536 K CB -0.078 32.420 32.500 -0.003 0.000 0.713 536 K HN 0.153 nan 8.250 nan 0.000 0.442 537 I N 0.737 121.312 120.570 0.008 0.000 2.353 537 I HA -0.240 3.931 4.170 0.000 0.000 0.248 537 I C 2.068 178.247 176.117 0.103 0.000 1.119 537 I CA 1.048 62.397 61.300 0.082 0.000 1.417 537 I CB -0.136 37.895 38.000 0.052 0.000 1.078 537 I HN 0.074 nan 8.210 nan 0.000 0.421 538 K N 1.200 121.604 120.400 0.008 0.000 2.113 538 K HA -0.214 4.106 4.320 0.000 0.000 0.208 538 K C 1.999 178.627 176.600 0.045 0.000 1.047 538 K CA 1.465 57.738 56.287 -0.023 0.000 0.928 538 K CB -0.121 32.327 32.500 -0.088 0.000 0.716 538 K HN 0.306 nan 8.250 nan 0.000 0.446 539 K N 0.536 120.971 120.400 0.057 0.000 2.283 539 K HA -0.102 4.218 4.320 0.000 0.000 0.202 539 K C 1.689 178.342 176.600 0.088 0.000 1.048 539 K CA 0.853 57.184 56.287 0.073 0.000 0.948 539 K CB 0.133 32.663 32.500 0.049 0.000 0.742 539 K HN 0.156 nan 8.250 nan 0.000 0.458 540 E N 0.672 120.952 120.200 0.133 0.000 2.285 540 E HA -0.037 4.313 4.350 0.000 0.000 0.194 540 E C 0.412 177.131 176.600 0.198 0.000 0.997 540 E CA 0.347 56.864 56.400 0.195 0.000 0.845 540 E CB 0.071 29.956 29.700 0.308 0.000 0.782 540 E HN 0.004 nan 8.360 nan 0.000 0.491 541 V N 2.838 122.814 119.914 0.102 0.000 2.572 541 V HA 0.045 4.165 4.120 0.000 0.000 0.291 541 V C 0.794 176.881 176.094 -0.010 0.000 1.039 541 V CA 0.328 62.598 62.300 -0.051 0.000 1.055 541 V CB 0.860 32.592 31.823 -0.152 0.000 0.969 541 V HN 0.256 nan 8.190 nan 0.000 0.482 542 T N 1.034 115.547 114.554 -0.067 0.000 2.858 542 T HA 0.488 4.839 4.350 0.000 0.000 0.285 542 T C 0.453 175.132 174.700 -0.035 0.000 1.052 542 T CA -0.478 61.500 62.100 -0.203 0.000 1.009 542 T CB 1.107 69.912 68.868 -0.105 0.000 1.241 542 T HN 0.169 nan 8.240 nan 0.000 0.542 543 F N 0.717 120.586 119.950 -0.134 0.000 2.407 543 F HA 0.160 4.687 4.527 0.000 0.000 0.299 543 F C 2.195 178.032 175.800 0.062 0.000 1.097 543 F CA 0.919 58.931 58.000 0.021 0.000 1.422 543 F CB 0.015 39.012 39.000 -0.005 0.000 1.067 543 F HN 0.606 nan 8.300 nan 0.000 0.539 544 E N -0.610 119.704 120.200 0.190 0.000 2.216 544 E HA -0.070 4.280 4.350 0.000 0.000 0.192 544 E C 1.607 178.284 176.600 0.129 0.000 0.973 544 E CA 0.726 57.215 56.400 0.149 0.000 0.851 544 E CB -0.247 29.517 29.700 0.106 0.000 0.804 544 E HN 0.331 nan 8.360 nan 0.000 0.477 545 N N 0.076 118.857 118.700 0.135 0.000 2.280 545 N HA -0.067 4.673 4.740 0.000 0.000 0.192 545 N C -0.228 175.376 175.510 0.156 0.000 1.109 545 N CA -0.143 53.016 53.050 0.181 0.000 0.855 545 N CB -0.275 38.377 38.487 0.276 0.000 0.974 545 N HN 0.002 nan 8.380 nan 0.000 0.482 546 F N 2.650 122.536 119.950 -0.106 0.000 2.651 546 F HA 0.312 4.839 4.527 0.000 0.000 0.347 546 F C -0.136 175.602 175.800 -0.104 0.000 1.284 546 F CA -0.539 57.333 58.000 -0.213 0.000 1.175 546 F CB -0.371 38.454 39.000 -0.291 0.000 1.542 546 F HN -0.127 nan 8.300 nan 0.000 0.661 547 K N 2.588 122.824 120.400 -0.273 0.000 2.443 547 K HA 0.494 4.814 4.320 0.000 0.000 0.251 547 K C -1.018 175.450 176.600 -0.221 0.000 0.972 547 K CA -1.309 54.848 56.287 -0.217 0.000 0.833 547 K CB 2.301 34.776 32.500 -0.041 0.000 1.317 547 K HN -0.065 nan 8.250 nan 0.000 0.441 548 V N 1.796 121.598 119.914 -0.186 0.000 2.493 548 V HA 0.135 4.255 4.120 0.000 0.000 0.292 548 V C 1.265 177.320 176.094 -0.065 0.000 1.016 548 V CA 1.709 63.931 62.300 -0.129 0.000 1.097 548 V CB -0.045 31.716 31.823 -0.103 0.000 0.947 548 V HN 1.178 nan 8.190 nan 0.000 0.479 549 G N 4.700 113.470 108.800 -0.050 0.000 2.231 549 G HA2 -0.236 3.724 3.960 0.000 0.000 0.206 549 G HA3 -0.236 3.724 3.960 0.000 0.000 0.206 549 G C 0.105 175.005 174.900 0.000 0.000 0.996 549 G CA -0.097 44.981 45.100 -0.036 0.000 0.645 549 G HN 0.802 nan 8.290 nan 0.000 0.498 550 F N 2.823 122.719 119.950 -0.090 0.000 2.612 550 F HA 0.518 5.045 4.527 0.000 0.000 0.389 550 F C 0.413 176.201 175.800 -0.021 0.000 1.055 550 F CA 0.989 58.971 58.000 -0.030 0.000 1.232 550 F CB 0.927 39.931 39.000 0.007 0.000 1.044 550 F HN 0.170 nan 8.300 nan 0.000 0.560 551 S N 6.263 121.541 115.700 -0.703 0.000 2.547 551 S HA 0.729 5.199 4.470 0.000 0.000 0.281 551 S C -1.233 173.042 174.600 -0.541 0.000 1.118 551 S CA -0.853 57.067 58.200 -0.466 0.000 0.947 551 S CB 0.874 63.929 63.200 -0.243 0.000 1.053 551 S HN 0.687 nan 8.310 nan 0.000 0.482 552 R N 2.357 122.710 120.500 -0.245 0.000 2.725 552 R HA 0.368 4.708 4.340 0.000 0.000 0.277 552 R C -0.879 175.421 176.300 0.000 0.000 0.987 552 R CA -0.775 55.252 56.100 -0.121 0.000 0.901 552 R CB 1.499 31.770 30.300 -0.048 0.000 1.207 552 R HN 0.656 nan 8.270 nan 0.000 0.463 553 K N 3.383 123.780 120.400 -0.005 0.000 3.000 553 K HA 0.255 4.575 4.320 0.000 0.000 0.239 553 K C 0.105 176.723 176.600 0.030 0.000 1.269 553 K CA 0.099 56.397 56.287 0.019 0.000 1.220 553 K CB 0.094 32.596 32.500 0.002 0.000 1.645 553 K HN 0.496 nan 8.250 nan 0.000 0.423 554 M N -0.310 119.317 119.600 0.046 0.000 3.181 554 M HA 0.292 4.772 4.480 0.000 0.000 0.422 554 M C -0.855 175.462 176.300 0.029 0.000 1.481 554 M CA -0.609 54.712 55.300 0.036 0.000 0.783 554 M CB 0.428 33.048 32.600 0.032 0.000 1.437 554 M HN -0.126 nan 8.290 nan 0.000 0.505 555 K N 3.494 123.921 120.400 0.045 0.000 2.263 555 K HA 0.500 4.820 4.320 0.000 0.000 0.272 555 K C -2.561 174.055 176.600 0.027 0.000 1.033 555 K CA -1.562 54.741 56.287 0.027 0.000 0.884 555 K CB 1.534 34.074 32.500 0.068 0.000 1.107 555 K HN 0.055 nan 8.250 nan 0.000 0.460 556 P HA -0.006 nan 4.420 nan 0.000 0.270 556 P C -1.369 175.943 177.300 0.020 0.000 1.242 556 P CA 0.080 63.187 63.100 0.011 0.000 0.768 556 P CB 0.371 32.066 31.700 -0.008 0.000 0.820 557 K N 5.322 125.741 120.400 0.030 0.000 2.138 557 K HA 0.607 4.927 4.320 0.000 0.000 0.263 557 K C -2.679 173.944 176.600 0.040 0.000 0.965 557 K CA -2.571 53.737 56.287 0.035 0.000 0.868 557 K CB 1.395 33.918 32.500 0.039 0.000 1.083 557 K HN 0.174 nan 8.250 nan 0.000 0.443 558 P HA 0.108 nan 4.420 nan 0.000 0.286 558 P C -0.899 176.427 177.300 0.043 0.000 1.269 558 P CA -0.535 62.599 63.100 0.056 0.000 0.787 558 P CB 1.307 33.041 31.700 0.057 0.000 0.920 559 V N 4.369 124.305 119.914 0.037 0.000 2.444 559 V HA 0.186 4.306 4.120 0.000 0.000 0.294 559 V C 0.297 176.387 176.094 -0.006 0.000 1.022 559 V CA -0.661 61.651 62.300 0.020 0.000 0.850 559 V CB 1.639 33.472 31.823 0.017 0.000 0.992 559 V HN 0.443 nan 8.190 nan 0.000 0.426 560 Q N 3.988 123.785 119.800 -0.005 0.000 2.296 560 Q HA 0.384 4.724 4.340 0.000 0.000 0.263 560 Q C -0.163 175.796 176.000 -0.069 0.000 1.026 560 Q CA 0.091 55.868 55.803 -0.044 0.000 0.912 560 Q CB 1.613 30.351 28.738 -0.000 0.000 1.198 560 Q HN 0.782 nan 8.270 nan 0.000 0.407 561 V N 0.334 120.182 119.914 -0.110 0.000 3.113 561 V HA 0.675 4.796 4.120 0.000 0.000 0.316 561 V C -2.647 173.373 176.094 -0.123 0.000 1.125 561 V CA -3.174 59.071 62.300 -0.092 0.000 1.026 561 V CB 1.660 33.446 31.823 -0.063 0.000 1.080 561 V HN 0.420 nan 8.190 nan 0.000 0.444 562 P HA 0.356 nan 4.420 nan 0.000 0.259 562 P C 0.812 178.056 177.300 -0.094 0.000 1.211 562 P CA 1.744 64.794 63.100 -0.083 0.000 0.810 562 P CB 0.316 31.988 31.700 -0.046 0.000 0.815 563 G N 2.248 110.961 108.800 -0.143 0.000 2.541 563 G HA2 0.062 4.022 3.960 0.000 0.000 0.201 563 G HA3 0.062 4.022 3.960 0.000 0.000 0.201 563 G C 0.308 174.940 174.900 -0.448 0.000 1.026 563 G CA 0.073 45.085 45.100 -0.146 0.000 0.687 563 G HN 0.882 nan 8.290 nan 0.000 0.492 564 G N -1.428 106.947 108.800 -0.709 0.000 2.485 564 G HA2 0.593 4.554 3.960 0.000 0.000 0.182 564 G HA3 0.593 4.554 3.960 0.000 0.000 0.182 564 G C -1.505 172.876 174.900 -0.865 0.000 1.172 564 G CA 0.623 44.831 45.100 -1.487 0.000 0.996 564 G HN 1.261 nan 8.290 nan 0.000 0.496 565 V N -0.052 119.325 119.914 -0.895 0.000 2.769 565 V HA 0.801 4.921 4.120 0.000 0.000 0.312 565 V C -0.422 175.659 176.094 -0.021 0.000 1.061 565 V CA -0.744 61.370 62.300 -0.310 0.000 0.931 565 V CB 1.608 33.293 31.823 -0.231 0.000 1.010 565 V HN 0.678 nan 8.190 nan 0.000 0.433 566 V N 4.273 124.222 119.914 0.059 0.000 2.638 566 V HA 0.454 4.574 4.120 0.000 0.000 0.306 566 V C -0.352 175.813 176.094 0.117 0.000 1.052 566 V CA -0.572 61.811 62.300 0.137 0.000 0.885 566 V CB 2.032 33.904 31.823 0.082 0.000 0.999 566 V HN 0.673 nan 8.190 nan 0.000 0.424 567 L N 4.690 125.990 121.223 0.127 0.000 2.331 567 L HA 0.605 4.945 4.340 0.000 0.000 0.278 567 L C -0.548 176.347 176.870 0.043 0.000 1.106 567 L CA -0.322 54.560 54.840 0.071 0.000 0.824 567 L CB 1.313 43.394 42.059 0.036 0.000 1.142 567 L HN 0.356 nan 8.230 nan 0.000 0.443 568 V N 1.544 121.479 119.914 0.034 0.000 2.789 568 V HA 0.241 4.361 4.120 0.000 0.000 0.311 568 V C -0.479 175.630 176.094 0.025 0.000 1.073 568 V CA -1.017 61.298 62.300 0.026 0.000 0.921 568 V CB 2.313 34.150 31.823 0.023 0.000 1.009 568 V HN 0.602 nan 8.190 nan 0.000 0.426 569 D N 2.829 123.242 120.400 0.023 0.000 2.493 569 D HA 0.261 4.901 4.640 0.000 0.000 0.240 569 D C -0.488 175.830 176.300 0.029 0.000 1.142 569 D CA 0.768 54.784 54.000 0.026 0.000 0.872 569 D CB 1.192 42.006 40.800 0.023 0.000 1.173 569 D HN 0.698 nan 8.370 nan 0.000 0.467 570 D N -0.183 120.240 120.400 0.039 0.000 2.601 570 D HA 0.248 4.888 4.640 0.000 0.000 0.230 570 D C -1.026 175.313 176.300 0.065 0.000 1.106 570 D CA -0.555 53.473 54.000 0.047 0.000 0.873 570 D CB 1.331 42.164 40.800 0.055 0.000 1.515 570 D HN -0.030 nan 8.370 nan 0.000 0.468 571 T N 2.487 117.072 114.554 0.052 0.000 2.779 571 T HA 0.247 4.597 4.350 0.000 0.000 0.296 571 T C -0.408 174.354 174.700 0.103 0.000 0.938 571 T CA -0.026 62.104 62.100 0.051 0.000 1.119 571 T CB -0.147 68.722 68.868 0.002 0.000 0.891 571 T HN 0.225 nan 8.240 nan 0.000 0.526 572 F N 3.419 123.358 119.950 -0.017 0.000 2.436 572 F HA 0.563 5.090 4.527 0.000 0.000 0.340 572 F C -0.096 175.701 175.800 -0.005 0.000 1.113 572 F CA -0.450 57.553 58.000 0.006 0.000 1.022 572 F CB 1.286 40.309 39.000 0.038 0.000 1.128 572 F HN 0.469 nan 8.300 nan 0.000 0.466 573 T N 6.775 120.819 114.554 -0.850 0.000 2.916 573 T HA 0.469 4.819 4.350 0.000 0.000 0.298 573 T C -0.371 173.882 174.700 -0.746 0.000 1.031 573 T CA -0.591 61.155 62.100 -0.590 0.000 0.993 573 T CB 1.543 70.231 68.868 -0.300 0.000 1.045 573 T HN 0.459 nan 8.240 nan 0.000 0.454 574 I N 3.465 123.817 120.570 -0.363 0.000 2.421 574 I HA 0.190 4.360 4.170 0.000 0.000 0.291 574 I C 0.732 176.743 176.117 -0.176 0.000 1.089 574 I CA -0.512 60.655 61.300 -0.222 0.000 1.354 574 I CB 0.302 38.259 38.000 -0.073 0.000 1.413 574 I HN 0.263 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.302 120.400 -0.163 0.000 2.780 575 K HA 0.000 4.320 4.320 0.000 0.000 0.191 575 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 575 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543