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 1ubk_1_L DATA FIRST_RESID 19 DATA SEQUENCE SSYSGPIVVD PVTRIEGHLR IEVEVENGKV KNAYSSSTLF RGLEIILKGR DATA SEQUENCE DPRDAQHFTQ RTCGVCTYTH ALASTRCVDN AVGVHIPKNA TYIRNLVLGA DATA SEQUENCE QYLHDHIVHF YHLHALDFVD VTAALKADPA KAAKVASSIS PRKTTAADLK DATA SEQUENCE AVQDKLKTFV ETGQLGPFTN AYFLGGHPAY YLDPETNLIA TAHYLEALRL DATA SEQUENCE QVKAARAMAV FGAKNPHTQF TVVGGVTCYD ALTPQRIAEF EALWKETKAF DATA SEQUENCE VDEVYIPDLL VVAAAYKDWT QYGGTDNFIT FGEFPKDEYD LNSRFFKPGV DATA SEQUENCE VFKRDFKNIK PFDKMQIEEH VRHSWYEGAE ARHPWKGQTQ PKYTDLHGDD DATA SEQUENCE RYSWMKAPRY MGEPMETGPL AQVLIAYSQG HPKVKAVTDA VLAKLGVGPE DATA SEQUENCE ALFSTLGRTA ARGIETAVIA EYVGVMLQEY KDNIAKGDNV ICAPWEMPKQ DATA SEQUENCE AEGVGFVNAP RGGLSHWIRI EDGKIGNFQL VVPSTWTLGP RCDKNKLSPV DATA SEQUENCE EASLIGTPVA DAKRPVEILR TVHSFDPCIA CGVH 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.624 174.600 0.039 0.000 1.055 19 S CA 0.000 58.216 58.200 0.026 0.000 1.107 19 S CB 0.000 63.215 63.200 0.025 0.000 0.593 20 S N 3.149 118.874 115.700 0.042 0.000 2.627 20 S HA 0.706 5.176 4.470 0.000 0.000 0.283 20 S C -1.054 173.600 174.600 0.090 0.000 1.127 20 S CA -0.920 57.323 58.200 0.070 0.000 0.863 20 S CB 0.966 64.199 63.200 0.055 0.000 1.121 20 S HN 0.776 nan 8.310 nan 0.000 0.479 21 Y N 1.464 121.761 120.300 -0.005 0.000 2.359 21 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 21 Y C -0.318 175.578 175.900 -0.005 0.000 1.143 21 Y CA 0.197 58.293 58.100 -0.006 0.000 1.318 21 Y CB 0.747 39.202 38.460 -0.008 0.000 1.234 21 Y HN 0.733 nan 8.280 nan 0.000 0.522 22 S N 3.803 119.069 115.700 -0.724 0.000 2.561 22 S HA 0.855 5.325 4.470 0.000 0.000 0.303 22 S C -0.315 173.705 174.600 -0.968 0.000 1.110 22 S CA -0.085 57.745 58.200 -0.618 0.000 1.034 22 S CB 1.295 64.320 63.200 -0.292 0.000 1.010 22 S HN 1.257 nan 8.310 nan 0.000 0.482 23 G N 3.299 111.714 108.800 -0.641 0.000 2.362 23 G HA2 0.262 4.222 3.960 0.000 0.000 0.288 23 G HA3 0.262 4.222 3.960 0.000 0.000 0.288 23 G C -3.648 171.268 174.900 0.026 0.000 1.305 23 G CA -0.809 44.090 45.100 -0.335 0.000 0.910 23 G HN 0.457 nan 8.290 nan 0.000 0.518 24 P HA 0.693 nan 4.420 nan 0.000 0.279 24 P C -0.656 176.790 177.300 0.244 0.000 1.252 24 P CA -0.386 62.814 63.100 0.166 0.000 0.811 24 P CB 1.592 33.350 31.700 0.096 0.000 1.035 25 I N 0.693 121.359 120.570 0.159 0.000 2.582 25 I HA 0.369 4.539 4.170 0.000 0.000 0.292 25 I C -0.529 175.639 176.117 0.085 0.000 1.066 25 I CA -1.170 60.186 61.300 0.093 0.000 1.053 25 I CB 2.576 40.604 38.000 0.047 0.000 1.241 25 I HN -0.022 nan 8.210 nan 0.000 0.421 26 V N 6.224 126.181 119.914 0.072 0.000 2.604 26 V HA 0.447 4.567 4.120 0.000 0.000 0.305 26 V C -0.392 175.752 176.094 0.083 0.000 1.043 26 V CA -0.690 61.660 62.300 0.084 0.000 0.888 26 V CB 2.377 34.250 31.823 0.084 0.000 0.995 26 V HN 0.406 nan 8.190 nan 0.000 0.429 27 V N 3.582 123.553 119.914 0.095 0.000 2.304 27 V HA 0.556 4.676 4.120 0.000 0.000 0.278 27 V C -0.896 175.264 176.094 0.110 0.000 1.018 27 V CA -0.258 62.105 62.300 0.105 0.000 0.814 27 V CB 1.377 33.263 31.823 0.105 0.000 1.021 27 V HN 0.927 nan 8.190 nan 0.000 0.440 28 D N 5.612 126.078 120.400 0.110 0.000 2.470 28 D HA 0.443 5.083 4.640 0.000 0.000 0.233 28 D C -2.355 174.010 176.300 0.108 0.000 1.372 28 D CA -0.721 53.350 54.000 0.118 0.000 0.994 28 D CB 2.433 43.305 40.800 0.121 0.000 1.377 28 D HN 0.403 nan 8.370 nan 0.000 0.586 29 P HA 0.315 nan 4.420 nan 0.000 0.282 29 P C -0.408 176.960 177.300 0.113 0.000 1.249 29 P CA -0.588 62.591 63.100 0.131 0.000 0.806 29 P CB 1.263 33.047 31.700 0.139 0.000 0.984 30 V N 3.258 123.244 119.914 0.119 0.000 2.415 30 V HA 0.108 4.228 4.120 0.000 0.000 0.267 30 V C 1.327 177.495 176.094 0.124 0.000 1.042 30 V CA 0.070 62.432 62.300 0.102 0.000 1.000 30 V CB -0.096 31.779 31.823 0.087 0.000 1.015 30 V HN 0.866 nan 8.190 nan 0.000 0.478 31 T N 2.471 117.098 114.554 0.123 0.000 2.862 31 T HA 0.522 4.872 4.350 0.000 0.000 0.276 31 T C 0.574 175.393 174.700 0.197 0.000 0.974 31 T CA -0.765 61.404 62.100 0.115 0.000 0.966 31 T CB 0.534 69.431 68.868 0.049 0.000 1.072 31 T HN 0.614 nan 8.240 nan 0.000 0.538 32 R N -0.137 120.413 120.500 0.083 0.000 3.422 32 R HA -0.133 4.207 4.340 0.000 0.000 0.267 32 R C -0.113 176.198 176.300 0.018 0.000 1.074 32 R CA 0.848 56.939 56.100 -0.015 0.000 0.718 32 R CB -2.192 27.997 30.300 -0.184 0.000 1.157 32 R HN 0.801 nan 8.270 nan 0.000 0.440 33 I N -4.693 115.945 120.570 0.112 0.000 3.264 33 I HA 0.544 4.714 4.170 0.000 0.000 0.315 33 I C -0.160 176.003 176.117 0.077 0.000 1.154 33 I CA -1.247 60.137 61.300 0.141 0.000 0.962 33 I CB 1.975 40.088 38.000 0.188 0.000 1.265 33 I HN -0.223 nan 8.210 nan 0.000 0.463 34 E N 1.881 122.130 120.200 0.082 0.000 2.289 34 E HA 0.549 4.899 4.350 0.000 0.000 0.278 34 E C 0.170 176.772 176.600 0.003 0.000 1.032 34 E CA 1.085 57.508 56.400 0.039 0.000 0.854 34 E CB 1.114 30.855 29.700 0.070 0.000 1.046 34 E HN 1.034 nan 8.360 nan 0.000 0.409 35 G N 3.989 112.719 108.800 -0.117 0.000 2.660 35 G HA2 -0.218 3.743 3.960 0.000 0.000 0.215 35 G HA3 -0.218 3.743 3.960 0.000 0.000 0.215 35 G C -1.037 173.682 174.900 -0.303 0.000 1.345 35 G CA -0.281 44.678 45.100 -0.235 0.000 0.877 35 G HN 0.754 nan 8.290 nan 0.000 0.549 36 H N -0.730 118.413 119.070 0.122 0.000 2.673 36 H HA 0.599 5.155 4.556 0.000 0.000 0.293 36 H C -0.009 175.415 175.328 0.160 0.000 1.065 36 H CA -0.510 55.617 56.048 0.132 0.000 1.236 36 H CB 1.402 31.241 29.762 0.128 0.000 1.389 36 H HN 0.557 nan 8.280 nan 0.000 0.481 37 L N 2.852 124.212 121.223 0.228 0.000 2.365 37 L HA 0.479 4.819 4.340 0.000 0.000 0.273 37 L C -0.699 176.283 176.870 0.186 0.000 1.000 37 L CA -0.729 54.230 54.840 0.199 0.000 0.819 37 L CB 1.541 43.692 42.059 0.153 0.000 1.284 37 L HN 0.552 nan 8.230 nan 0.000 0.418 38 R N 5.850 126.463 120.500 0.188 0.000 2.393 38 R HA 0.576 4.916 4.340 0.000 0.000 0.315 38 R C -1.568 174.823 176.300 0.152 0.000 0.952 38 R CA -0.653 55.548 56.100 0.168 0.000 0.842 38 R CB 0.916 31.327 30.300 0.185 0.000 1.163 38 R HN 0.619 nan 8.270 nan 0.000 0.450 39 I N 4.044 124.691 120.570 0.128 0.000 2.354 39 I HA 0.286 4.456 4.170 0.000 0.000 0.292 39 I C -0.216 175.975 176.117 0.123 0.000 0.989 39 I CA -0.491 60.880 61.300 0.119 0.000 1.188 39 I CB 1.840 39.895 38.000 0.092 0.000 1.342 39 I HN 0.705 nan 8.210 nan 0.000 0.457 40 E N 5.616 125.903 120.200 0.146 0.000 2.187 40 E HA 0.600 4.950 4.350 0.000 0.000 0.268 40 E C -0.922 175.776 176.600 0.165 0.000 0.896 40 E CA -0.682 55.812 56.400 0.156 0.000 0.766 40 E CB 2.931 32.737 29.700 0.178 0.000 1.142 40 E HN 0.440 nan 8.360 nan 0.000 0.408 41 V N -0.626 119.364 119.914 0.128 0.000 3.040 41 V HA 0.560 4.680 4.120 0.000 0.000 0.312 41 V C -0.726 175.430 176.094 0.104 0.000 1.115 41 V CA -1.025 61.337 62.300 0.103 0.000 0.998 41 V CB 2.040 33.908 31.823 0.075 0.000 1.042 41 V HN 0.608 nan 8.190 nan 0.000 0.433 42 E N 1.288 121.534 120.200 0.076 0.000 2.166 42 E HA 0.648 4.998 4.350 0.000 0.000 0.275 42 E C -1.037 175.590 176.600 0.044 0.000 0.941 42 E CA -0.649 55.783 56.400 0.055 0.000 0.784 42 E CB 2.410 32.129 29.700 0.031 0.000 1.115 42 E HN 0.808 nan 8.360 nan 0.000 0.399 43 V N 1.991 121.935 119.914 0.051 0.000 2.769 43 V HA 0.491 4.611 4.120 0.000 0.000 0.312 43 V C -1.172 174.903 176.094 -0.031 0.000 1.061 43 V CA -0.492 61.835 62.300 0.045 0.000 0.931 43 V CB 1.876 33.783 31.823 0.140 0.000 1.010 43 V HN 0.819 nan 8.190 nan 0.000 0.433 44 E N 4.519 124.705 120.200 -0.024 0.000 2.218 44 E HA 0.407 4.757 4.350 0.000 0.000 0.263 44 E C -0.398 176.185 176.600 -0.028 0.000 0.879 44 E CA -0.595 55.776 56.400 -0.048 0.000 0.762 44 E CB 0.888 30.566 29.700 -0.037 0.000 1.166 44 E HN 0.852 nan 8.360 nan 0.000 0.415 45 N N 3.481 122.157 118.700 -0.041 0.000 2.727 45 N HA -0.231 4.509 4.740 0.000 0.000 0.249 45 N C 0.558 176.078 175.510 0.016 0.000 1.048 45 N CA 1.579 54.622 53.050 -0.013 0.000 0.714 45 N CB -1.292 37.189 38.487 -0.010 0.000 0.959 45 N HN 1.002 nan 8.380 nan 0.000 0.544 46 G N -1.720 107.107 108.800 0.044 0.000 2.176 46 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 46 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 46 G C -0.023 174.899 174.900 0.037 0.000 0.979 46 G CA 0.848 45.987 45.100 0.066 0.000 0.641 46 G HN 0.531 nan 8.290 nan 0.000 0.530 47 K N -0.002 120.411 120.400 0.021 0.000 2.378 47 K HA 0.635 4.955 4.320 0.000 0.000 0.252 47 K C 0.128 176.733 176.600 0.008 0.000 0.931 47 K CA -0.925 55.361 56.287 -0.003 0.000 0.794 47 K CB 3.047 35.541 32.500 -0.010 0.000 1.181 47 K HN 0.050 nan 8.250 nan 0.000 0.425 48 V N 3.539 123.454 119.914 0.002 0.000 2.585 48 V HA -0.025 4.095 4.120 0.000 0.000 0.296 48 V C 1.256 177.350 176.094 -0.000 0.000 1.035 48 V CA 0.524 62.831 62.300 0.012 0.000 1.084 48 V CB 0.901 32.733 31.823 0.014 0.000 0.953 48 V HN 0.802 nan 8.190 nan 0.000 0.483 49 K N 4.310 124.707 120.400 -0.005 0.000 2.370 49 K HA 0.215 4.535 4.320 0.000 0.000 0.194 49 K C 0.568 177.145 176.600 -0.039 0.000 1.070 49 K CA 0.207 56.483 56.287 -0.018 0.000 0.998 49 K CB 0.361 32.850 32.500 -0.018 0.000 0.911 49 K HN 0.821 nan 8.250 nan 0.000 0.533 50 N N -0.781 117.890 118.700 -0.049 0.000 2.745 50 N HA 0.386 5.126 4.740 0.000 0.000 0.256 50 N C -2.242 173.188 175.510 -0.134 0.000 1.268 50 N CA -0.556 52.423 53.050 -0.118 0.000 0.887 50 N CB 2.075 40.499 38.487 -0.105 0.000 1.575 50 N HN 0.076 nan 8.380 nan 0.000 0.496 51 A N 1.725 124.362 122.820 -0.305 0.000 2.549 51 A HA 0.677 4.997 4.320 0.000 0.000 0.297 51 A C -2.249 174.988 177.584 -0.579 0.000 1.061 51 A CA -0.341 51.547 52.037 -0.247 0.000 0.690 51 A CB 1.075 20.007 19.000 -0.113 0.000 1.287 51 A HN 0.587 nan 8.150 nan 0.000 0.402 52 Y N 0.273 120.504 120.300 -0.115 0.000 2.406 52 Y HA 0.598 5.149 4.550 0.000 0.000 0.340 52 Y C 0.528 176.409 175.900 -0.032 0.000 0.975 52 Y CA -0.462 57.504 58.100 -0.223 0.000 1.056 52 Y CB 2.666 40.833 38.460 -0.487 0.000 1.210 52 Y HN 0.586 nan 8.280 nan 0.000 0.448 53 S N 2.495 118.345 115.700 0.249 0.000 2.434 53 S HA 0.387 4.857 4.470 0.000 0.000 0.318 53 S C -0.634 174.142 174.600 0.293 0.000 1.062 53 S CA -0.386 57.943 58.200 0.215 0.000 1.116 53 S CB 0.192 63.465 63.200 0.122 0.000 0.977 53 S HN 0.579 nan 8.310 nan 0.000 0.480 54 S N 4.306 120.150 115.700 0.240 0.000 2.498 54 S HA 0.527 4.997 4.470 0.000 0.000 0.324 54 S C -0.465 174.261 174.600 0.209 0.000 1.071 54 S CA -0.557 57.766 58.200 0.206 0.000 1.113 54 S CB 0.569 63.895 63.200 0.209 0.000 0.976 54 S HN 0.622 nan 8.310 nan 0.000 0.462 55 S N 3.333 119.152 115.700 0.200 0.000 2.475 55 S HA 0.341 4.812 4.470 0.000 0.000 0.281 55 S C 1.034 175.954 174.600 0.533 0.000 1.198 55 S CA -0.584 57.803 58.200 0.312 0.000 1.063 55 S CB 1.205 64.573 63.200 0.280 0.000 0.972 55 S HN 0.881 nan 8.310 nan 0.000 0.486 56 T N 0.428 115.292 114.554 0.516 0.000 3.174 56 T HA 0.397 4.747 4.350 0.000 0.000 0.269 56 T C -0.160 174.812 174.700 0.453 0.000 1.017 56 T CA -0.295 62.158 62.100 0.587 0.000 0.899 56 T CB -0.371 68.725 68.868 0.381 0.000 1.077 56 T HN 0.337 nan 8.240 nan 0.000 0.552 57 L N 1.032 122.484 121.223 0.382 0.000 2.408 57 L HA 0.841 5.181 4.340 0.000 0.000 0.268 57 L C -1.756 175.093 176.870 -0.035 0.000 0.986 57 L CA -1.384 53.519 54.840 0.105 0.000 0.820 57 L CB 2.075 44.233 42.059 0.165 0.000 1.303 57 L HN 0.242 nan 8.230 nan 0.000 0.411 58 F N 4.302 123.880 119.950 -0.619 0.000 2.520 58 F HA 0.624 5.151 4.527 0.000 0.000 0.322 58 F C 0.514 176.077 175.800 -0.395 0.000 1.103 58 F CA -0.322 57.289 58.000 -0.649 0.000 0.926 58 F CB 1.885 39.995 39.000 -1.483 0.000 1.154 58 F HN 0.629 nan 8.300 nan 0.000 0.453 59 R N 2.371 122.290 120.500 -0.968 0.000 2.243 59 R HA 0.318 4.658 4.340 0.000 0.000 0.193 59 R C 0.566 176.289 176.300 -0.962 0.000 0.933 59 R CA 0.337 56.008 56.100 -0.714 0.000 1.105 59 R CB 0.521 30.605 30.300 -0.359 0.000 1.169 59 R HN 0.966 nan 8.270 nan 0.000 0.599 60 G N 1.619 109.583 108.800 -1.393 0.000 2.203 60 G HA2 -0.208 3.752 3.960 0.000 0.000 0.231 60 G HA3 -0.208 3.752 3.960 0.000 0.000 0.231 60 G C 0.523 175.270 174.900 -0.253 0.000 1.058 60 G CA -0.048 44.572 45.100 -0.799 0.000 0.781 60 G HN 0.148 nan 8.290 nan 0.000 0.496 61 L N -0.754 120.352 121.223 -0.194 0.000 2.131 61 L HA -0.071 4.269 4.340 0.000 0.000 0.210 61 L C 2.710 179.538 176.870 -0.070 0.000 1.092 61 L CA 2.009 56.794 54.840 -0.092 0.000 0.759 61 L CB -0.362 41.657 42.059 -0.066 0.000 0.903 61 L HN 0.475 nan 8.230 nan 0.000 0.435 62 E N 0.415 120.624 120.200 0.015 0.000 2.106 62 E HA -0.186 4.164 4.350 0.000 0.000 0.192 62 E C 2.251 178.873 176.600 0.036 0.000 0.984 62 E CA 1.064 57.500 56.400 0.060 0.000 0.806 62 E CB -0.041 29.748 29.700 0.148 0.000 0.750 62 E HN 0.490 nan 8.360 nan 0.000 0.458 63 I N 0.680 121.280 120.570 0.050 0.000 2.252 63 I HA -0.244 3.926 4.170 0.000 0.000 0.245 63 I C 2.240 178.347 176.117 -0.017 0.000 1.102 63 I CA 0.991 62.321 61.300 0.050 0.000 1.385 63 I CB -0.191 37.873 38.000 0.107 0.000 1.064 63 I HN 0.091 nan 8.210 nan 0.000 0.414 64 I N 0.539 121.074 120.570 -0.057 0.000 2.361 64 I HA -0.280 3.891 4.170 0.000 0.000 0.251 64 I C 2.309 178.276 176.117 -0.249 0.000 1.133 64 I CA 1.386 62.620 61.300 -0.111 0.000 1.413 64 I CB -0.189 37.770 38.000 -0.068 0.000 1.073 64 I HN 0.212 nan 8.210 nan 0.000 0.424 65 L N 0.340 121.388 121.223 -0.293 0.000 2.376 65 L HA -0.090 4.250 4.340 0.000 0.000 0.219 65 L C 1.408 178.148 176.870 -0.217 0.000 1.133 65 L CA 0.431 55.028 54.840 -0.406 0.000 0.816 65 L CB -0.355 41.468 42.059 -0.394 0.000 0.933 65 L HN 0.123 nan 8.230 nan 0.000 0.449 66 K N 0.537 120.875 120.400 -0.103 0.000 2.484 66 K HA 0.077 4.397 4.320 0.000 0.000 0.280 66 K C 1.055 177.627 176.600 -0.048 0.000 1.013 66 K CA 0.923 57.189 56.287 -0.036 0.000 1.029 66 K CB 0.317 32.817 32.500 -0.001 0.000 0.902 66 K HN 0.242 nan 8.250 nan 0.000 0.481 67 G N 3.407 112.195 108.800 -0.021 0.000 2.195 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 67 G C 0.146 175.032 174.900 -0.024 0.000 0.984 67 G CA 0.104 45.196 45.100 -0.014 0.000 0.633 67 G HN 0.643 nan 8.290 nan 0.000 0.525 68 R N 0.333 120.795 120.500 -0.064 0.000 2.541 68 R HA 0.447 4.787 4.340 0.000 0.000 0.263 68 R C -0.298 175.993 176.300 -0.013 0.000 1.112 68 R CA -0.546 55.514 56.100 -0.067 0.000 1.170 68 R CB 0.353 30.534 30.300 -0.198 0.000 1.167 68 R HN 0.179 nan 8.270 nan 0.000 0.582 69 D N 1.104 121.517 120.400 0.022 0.000 2.417 69 D HA 0.027 4.667 4.640 0.000 0.000 0.250 69 D C -1.682 174.660 176.300 0.071 0.000 1.166 69 D CA -1.876 52.165 54.000 0.067 0.000 0.881 69 D CB 1.234 42.091 40.800 0.095 0.000 1.164 69 D HN 0.110 nan 8.370 nan 0.000 0.467 70 P HA -0.104 nan 4.420 nan 0.000 0.217 70 P C 1.054 178.407 177.300 0.088 0.000 1.148 70 P CA 1.116 64.276 63.100 0.099 0.000 0.828 70 P CB 0.206 31.979 31.700 0.122 0.000 0.783 71 R N -0.711 119.869 120.500 0.133 0.000 2.193 71 R HA -0.093 4.247 4.340 0.000 0.000 0.229 71 R C 1.238 177.635 176.300 0.162 0.000 1.110 71 R CA 1.068 57.255 56.100 0.144 0.000 0.988 71 R CB -0.588 29.856 30.300 0.240 0.000 0.871 71 R HN 0.247 nan 8.270 nan 0.000 0.458 72 D N 0.423 120.927 120.400 0.174 0.000 2.323 72 D HA 0.014 4.654 4.640 0.000 0.000 0.209 72 D C 1.682 178.119 176.300 0.228 0.000 0.973 72 D CA 0.707 54.879 54.000 0.286 0.000 0.874 72 D CB 0.023 41.000 40.800 0.295 0.000 0.930 72 D HN 0.184 nan 8.370 nan 0.000 0.521 73 A N 1.543 124.366 122.820 0.006 0.000 1.892 73 A HA -0.296 4.024 4.320 0.000 0.000 0.218 73 A C 2.156 179.662 177.584 -0.130 0.000 1.188 73 A CA 2.139 54.055 52.037 -0.203 0.000 0.631 73 A CB -0.821 17.922 19.000 -0.429 0.000 0.822 73 A HN 0.407 nan 8.150 nan 0.000 0.447 74 Q N -1.164 118.543 119.800 -0.154 0.000 2.226 74 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 74 Q C 1.644 177.487 176.000 -0.261 0.000 0.975 74 Q CA 1.979 57.651 55.803 -0.218 0.000 0.866 74 Q CB -0.725 27.814 28.738 -0.332 0.000 0.915 74 Q HN 0.829 nan 8.270 nan 0.000 0.440 75 H N -0.628 118.454 119.070 0.021 0.000 2.363 75 H HA 0.002 4.558 4.556 0.000 0.000 0.301 75 H C 1.222 176.479 175.328 -0.120 0.000 1.074 75 H CA 1.565 57.580 56.048 -0.057 0.000 1.354 75 H CB -0.016 29.703 29.762 -0.071 0.000 1.397 75 H HN 0.199 nan 8.280 nan 0.000 0.516 76 F N 0.450 120.365 119.950 -0.058 0.000 2.113 76 F HA -0.183 4.344 4.527 0.000 0.000 0.297 76 F C 2.811 178.506 175.800 -0.175 0.000 1.103 76 F CA 1.588 59.515 58.000 -0.122 0.000 1.248 76 F CB -0.772 38.133 39.000 -0.159 0.000 0.999 76 F HN 0.217 nan 8.300 nan 0.000 0.475 77 T N -2.350 112.206 114.554 0.002 0.000 2.995 77 T HA -0.187 4.163 4.350 0.000 0.000 0.269 77 T C 1.807 176.474 174.700 -0.056 0.000 1.091 77 T CA 1.061 63.115 62.100 -0.077 0.000 1.128 77 T CB -0.520 68.325 68.868 -0.039 0.000 0.891 77 T HN 0.360 nan 8.240 nan 0.000 0.492 78 Q N 0.585 120.350 119.800 -0.059 0.000 2.170 78 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 78 Q C 1.759 177.620 176.000 -0.233 0.000 0.976 78 Q CA 1.030 56.779 55.803 -0.091 0.000 0.858 78 Q CB -0.032 28.606 28.738 -0.166 0.000 0.907 78 Q HN 0.324 nan 8.270 nan 0.000 0.433 79 R N -0.475 119.862 120.500 -0.271 0.000 2.328 79 R HA 0.050 4.390 4.340 0.000 0.000 0.200 79 R C 1.638 177.898 176.300 -0.068 0.000 0.983 79 R CA 0.618 56.614 56.100 -0.175 0.000 1.062 79 R CB -0.364 29.849 30.300 -0.145 0.000 0.956 79 R HN 0.213 nan 8.270 nan 0.000 0.479 80 T N -0.859 113.606 114.554 -0.149 0.000 2.759 80 T HA -0.125 4.225 4.350 0.000 0.000 0.269 80 T C 0.738 175.412 174.700 -0.043 0.000 1.042 80 T CA 1.249 63.232 62.100 -0.195 0.000 1.140 80 T CB -0.119 68.352 68.868 -0.663 0.000 0.864 80 T HN 0.370 nan 8.240 nan 0.000 0.455 81 C N -0.116 119.228 119.300 0.074 0.000 3.046 81 C HA 0.600 5.060 4.460 0.000 0.000 0.388 81 C C 1.281 176.460 174.990 0.315 0.000 1.041 81 C CA -0.557 58.572 59.018 0.186 0.000 1.241 81 C CB 0.957 28.828 27.740 0.219 0.000 1.638 81 C HN 0.474 nan 8.230 nan 0.000 0.539 82 G N 2.698 111.629 108.800 0.219 0.000 2.986 82 G HA2 0.213 4.173 3.960 0.000 0.000 0.213 82 G HA3 0.213 4.173 3.960 0.000 0.000 0.213 82 G C 0.974 175.907 174.900 0.055 0.000 1.156 82 G CA 1.013 46.152 45.100 0.065 0.000 0.763 82 G HN 0.706 nan 8.290 nan 0.000 0.547 83 V N 1.319 121.298 119.914 0.108 0.000 2.256 83 V HA -0.095 4.025 4.120 0.000 0.000 0.240 83 V C 2.429 178.609 176.094 0.143 0.000 1.036 83 V CA 1.538 63.910 62.300 0.120 0.000 1.008 83 V CB -0.616 31.276 31.823 0.114 0.000 0.648 83 V HN 0.589 nan 8.190 nan 0.000 0.453 84 C N 1.205 120.595 119.300 0.148 0.000 3.093 84 C HA 0.381 4.841 4.460 0.000 0.000 0.515 84 C C 1.177 176.285 174.990 0.197 0.000 1.253 84 C CA -0.968 58.129 59.018 0.131 0.000 1.476 84 C CB -2.480 25.307 27.740 0.078 0.000 1.873 84 C HN 0.460 nan 8.230 nan 0.000 0.632 85 T N -0.447 114.238 114.554 0.218 0.000 2.791 85 T HA 0.137 4.487 4.350 0.000 0.000 0.323 85 T C 0.569 175.472 174.700 0.338 0.000 1.082 85 T CA 1.521 63.808 62.100 0.312 0.000 1.084 85 T CB 0.072 69.076 68.868 0.228 0.000 0.992 85 T HN 1.286 nan 8.240 nan 0.000 0.547 86 Y N 0.296 120.722 120.300 0.210 0.000 2.902 86 Y HA -0.410 4.140 4.550 0.000 0.000 0.486 86 Y C 2.017 177.962 175.900 0.074 0.000 1.163 86 Y CA 3.029 61.223 58.100 0.157 0.000 2.765 86 Y CB -2.025 36.549 38.460 0.190 0.000 0.870 86 Y HN 0.887 nan 8.280 nan 0.000 0.536 87 T N -1.979 112.490 114.554 -0.142 0.000 2.699 87 T HA -0.282 4.068 4.350 0.000 0.000 0.268 87 T C 1.384 175.819 174.700 -0.442 0.000 1.036 87 T CA 2.052 63.925 62.100 -0.379 0.000 1.147 87 T CB -0.731 67.951 68.868 -0.310 0.000 0.862 87 T HN 0.766 nan 8.240 nan 0.000 0.446 88 H N 0.871 119.855 119.070 -0.143 0.000 2.470 88 H HA 0.388 4.944 4.556 0.000 0.000 0.289 88 H C 2.788 178.022 175.328 -0.156 0.000 1.033 88 H CA 0.962 56.945 56.048 -0.109 0.000 1.331 88 H CB -0.388 29.441 29.762 0.112 0.000 1.414 88 H HN 0.582 nan 8.280 nan 0.000 0.545 89 A N 1.341 124.126 122.820 -0.059 0.000 1.902 89 A HA -0.137 4.183 4.320 0.000 0.000 0.217 89 A C 2.442 179.861 177.584 -0.274 0.000 1.181 89 A CA 1.167 53.120 52.037 -0.140 0.000 0.623 89 A CB -0.654 18.301 19.000 -0.075 0.000 0.818 89 A HN 0.272 nan 8.150 nan 0.000 0.443 90 L N -0.353 120.590 121.223 -0.467 0.000 2.056 90 L HA -0.002 4.338 4.340 0.000 0.000 0.207 90 L C 2.654 179.276 176.870 -0.413 0.000 1.078 90 L CA 2.137 56.675 54.840 -0.503 0.000 0.749 90 L CB -0.771 40.815 42.059 -0.789 0.000 0.901 90 L HN 0.326 nan 8.230 nan 0.000 0.433 91 A N -1.650 120.867 122.820 -0.505 0.000 1.898 91 A HA -0.161 4.159 4.320 0.000 0.000 0.216 91 A C 2.409 179.710 177.584 -0.471 0.000 1.181 91 A CA 1.887 53.555 52.037 -0.614 0.000 0.620 91 A CB -0.894 17.470 19.000 -1.061 0.000 0.819 91 A HN 0.497 nan 8.150 nan 0.000 0.442 92 S N -0.591 114.954 115.700 -0.259 0.000 2.383 92 S HA -0.104 4.366 4.470 0.000 0.000 0.227 92 S C 2.045 176.618 174.600 -0.044 0.000 1.026 92 S CA 1.723 60.008 58.200 0.142 0.000 0.981 92 S CB -0.396 62.941 63.200 0.229 0.000 0.818 92 S HN 0.710 nan 8.310 nan 0.000 0.472 93 T N 1.933 116.388 114.554 -0.166 0.000 2.777 93 T HA -0.012 4.338 4.350 0.000 0.000 0.266 93 T C 1.876 176.438 174.700 -0.231 0.000 1.040 93 T CA 0.904 62.881 62.100 -0.205 0.000 1.141 93 T CB -0.135 68.594 68.868 -0.233 0.000 0.868 93 T HN 0.324 nan 8.240 nan 0.000 0.444 94 R N 0.124 120.469 120.500 -0.257 0.000 2.096 94 R HA -0.069 4.271 4.340 0.000 0.000 0.235 94 R C 2.859 178.978 176.300 -0.302 0.000 1.127 94 R CA 1.283 57.211 56.100 -0.287 0.000 0.968 94 R CB -0.843 29.276 30.300 -0.302 0.000 0.861 94 R HN 0.416 nan 8.270 nan 0.000 0.440 95 C N 0.109 119.246 119.300 -0.272 0.000 2.432 95 C HA -0.047 4.413 4.460 0.000 0.000 0.277 95 C C 2.542 177.433 174.990 -0.166 0.000 1.249 95 C CA 0.669 59.536 59.018 -0.252 0.000 1.725 95 C CB -0.639 26.982 27.740 -0.199 0.000 2.028 95 C HN 0.282 nan 8.230 nan 0.000 0.477 96 V N 1.221 121.057 119.914 -0.130 0.000 2.453 96 V HA -0.101 4.019 4.120 0.000 0.000 0.247 96 V C 2.283 178.230 176.094 -0.244 0.000 1.048 96 V CA 2.258 64.472 62.300 -0.145 0.000 1.049 96 V CB -0.783 30.961 31.823 -0.132 0.000 0.672 96 V HN 0.482 nan 8.190 nan 0.000 0.457 97 D N 0.467 120.696 120.400 -0.285 0.000 2.133 97 D HA -0.226 4.414 4.640 0.000 0.000 0.192 97 D C 2.106 178.306 176.300 -0.167 0.000 1.001 97 D CA 1.648 55.483 54.000 -0.275 0.000 0.844 97 D CB -0.477 40.166 40.800 -0.261 0.000 0.944 97 D HN 0.465 nan 8.370 nan 0.000 0.447 98 N N 0.557 119.130 118.700 -0.211 0.000 2.142 98 N HA -0.142 4.598 4.740 0.000 0.000 0.186 98 N C 1.750 177.259 175.510 -0.001 0.000 1.023 98 N CA 1.404 54.361 53.050 -0.155 0.000 0.852 98 N CB 0.037 38.360 38.487 -0.274 0.000 0.998 98 N HN 0.080 nan 8.380 nan 0.000 0.424 99 A N 0.676 123.476 122.820 -0.033 0.000 1.933 99 A HA -0.057 4.263 4.320 0.000 0.000 0.218 99 A C 2.265 179.870 177.584 0.036 0.000 1.175 99 A CA 1.307 53.349 52.037 0.009 0.000 0.628 99 A CB -0.533 18.467 19.000 0.001 0.000 0.814 99 A HN 0.222 nan 8.150 nan 0.000 0.444 100 V N -0.969 118.953 119.914 0.014 0.000 3.541 100 V HA 0.249 4.369 4.120 0.000 0.000 0.267 100 V C 1.749 177.920 176.094 0.129 0.000 1.213 100 V CA 0.863 63.214 62.300 0.085 0.000 1.149 100 V CB -0.802 31.035 31.823 0.024 0.000 0.822 100 V HN 1.077 nan 8.190 nan 0.000 0.462 101 G N 0.761 109.641 108.800 0.134 0.000 2.176 101 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 101 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 101 G C 0.200 175.227 174.900 0.212 0.000 1.024 101 G CA 0.489 45.701 45.100 0.187 0.000 0.755 101 G HN 0.548 nan 8.290 nan 0.000 0.507 102 V N 1.227 121.240 119.914 0.165 0.000 2.607 102 V HA 0.532 4.652 4.120 0.000 0.000 0.289 102 V C 0.339 176.522 176.094 0.148 0.000 1.053 102 V CA -0.856 61.555 62.300 0.186 0.000 0.996 102 V CB 0.946 32.834 31.823 0.109 0.000 0.995 102 V HN 0.365 nan 8.190 nan 0.000 0.476 103 H N 7.243 126.377 119.070 0.107 0.000 2.623 103 H HA 0.354 4.910 4.556 0.000 0.000 0.299 103 H C 0.270 175.649 175.328 0.084 0.000 1.052 103 H CA -0.297 55.825 56.048 0.123 0.000 1.231 103 H CB 1.221 30.984 29.762 0.001 0.000 1.389 103 H HN 0.760 nan 8.280 nan 0.000 0.469 104 I N 1.327 121.969 120.570 0.120 0.000 2.882 104 I HA 0.322 4.492 4.170 0.000 0.000 0.286 104 I C -2.382 173.774 176.117 0.066 0.000 1.139 104 I CA -2.070 59.270 61.300 0.067 0.000 1.379 104 I CB 0.257 38.258 38.000 0.002 0.000 1.410 104 I HN 0.173 nan 8.210 nan 0.000 0.594 105 P HA 0.136 nan 4.420 nan 0.000 0.269 105 P C 0.045 177.352 177.300 0.012 0.000 1.215 105 P CA -0.346 62.783 63.100 0.047 0.000 0.780 105 P CB 0.581 32.315 31.700 0.056 0.000 0.898 106 K N 1.076 121.482 120.400 0.011 0.000 2.074 106 K HA -0.208 4.112 4.320 0.000 0.000 0.209 106 K C 1.537 178.115 176.600 -0.037 0.000 1.048 106 K CA 1.624 57.875 56.287 -0.060 0.000 0.926 106 K CB -0.275 32.242 32.500 0.029 0.000 0.713 106 K HN 0.413 nan 8.250 nan 0.000 0.444 107 N N 0.432 119.206 118.700 0.123 0.000 2.244 107 N HA -0.110 4.630 4.740 0.000 0.000 0.183 107 N C 1.576 177.088 175.510 0.004 0.000 1.016 107 N CA 1.114 54.282 53.050 0.196 0.000 0.866 107 N CB -0.191 38.423 38.487 0.212 0.000 0.980 107 N HN 0.197 nan 8.380 nan 0.000 0.430 108 A N 0.325 123.133 122.820 -0.020 0.000 1.898 108 A HA -0.098 4.222 4.320 0.000 0.000 0.216 108 A C 2.372 179.924 177.584 -0.054 0.000 1.181 108 A CA 1.777 53.789 52.037 -0.042 0.000 0.620 108 A CB -0.975 18.008 19.000 -0.028 0.000 0.819 108 A HN 0.248 nan 8.150 nan 0.000 0.442 109 T N -1.127 113.370 114.554 -0.095 0.000 2.708 109 T HA -0.165 4.185 4.350 0.000 0.000 0.266 109 T C 1.709 176.334 174.700 -0.126 0.000 1.037 109 T CA 1.775 63.800 62.100 -0.126 0.000 1.146 109 T CB -0.487 68.258 68.868 -0.205 0.000 0.865 109 T HN 0.598 nan 8.240 nan 0.000 0.435 110 Y N 0.756 120.984 120.300 -0.120 0.000 2.128 110 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 110 Y C 2.338 178.003 175.900 -0.391 0.000 1.154 110 Y CA 0.796 58.745 58.100 -0.253 0.000 1.149 110 Y CB -0.337 37.914 38.460 -0.349 0.000 0.976 110 Y HN 0.154 nan 8.280 nan 0.000 0.505 111 I N -0.341 120.034 120.570 -0.325 0.000 2.252 111 I HA -0.287 3.883 4.170 0.000 0.000 0.245 111 I C 2.354 178.450 176.117 -0.035 0.000 1.102 111 I CA 1.255 62.301 61.300 -0.423 0.000 1.385 111 I CB -0.345 37.373 38.000 -0.469 0.000 1.064 111 I HN 0.133 nan 8.210 nan 0.000 0.414 112 R N 0.647 121.230 120.500 0.138 0.000 2.081 112 R HA -0.148 4.192 4.340 0.000 0.000 0.235 112 R C 2.033 178.534 176.300 0.335 0.000 1.131 112 R CA 1.757 58.066 56.100 0.348 0.000 0.960 112 R CB -0.526 29.912 30.300 0.229 0.000 0.856 112 R HN 0.517 nan 8.270 nan 0.000 0.436 113 N N 0.367 119.204 118.700 0.228 0.000 2.188 113 N HA -0.113 4.627 4.740 0.000 0.000 0.184 113 N C 1.801 177.505 175.510 0.323 0.000 1.018 113 N CA 0.713 53.979 53.050 0.361 0.000 0.858 113 N CB -0.019 38.666 38.487 0.330 0.000 0.989 113 N HN 0.126 nan 8.380 nan 0.000 0.426 114 L N 0.617 121.897 121.223 0.095 0.000 2.093 114 L HA -0.120 4.220 4.340 0.000 0.000 0.208 114 L C 2.187 179.157 176.870 0.166 0.000 1.085 114 L CA 0.722 55.575 54.840 0.021 0.000 0.755 114 L CB -0.270 41.626 42.059 -0.273 0.000 0.904 114 L HN 0.047 nan 8.230 nan 0.000 0.435 115 V N -0.289 119.689 119.914 0.108 0.000 2.427 115 V HA -0.266 3.854 4.120 0.000 0.000 0.248 115 V C 2.315 178.542 176.094 0.221 0.000 1.051 115 V CA 1.408 63.720 62.300 0.020 0.000 1.048 115 V CB -0.334 31.259 31.823 -0.384 0.000 0.666 115 V HN 0.312 nan 8.190 nan 0.000 0.456 116 L N 1.379 122.901 121.223 0.498 0.000 2.056 116 L HA 0.030 4.370 4.340 0.000 0.000 0.207 116 L C 2.361 179.649 176.870 0.697 0.000 1.078 116 L CA 2.329 57.573 54.840 0.674 0.000 0.749 116 L CB -1.284 41.148 42.059 0.622 0.000 0.901 116 L HN 0.263 nan 8.230 nan 0.000 0.433 117 G N -0.990 108.201 108.800 0.651 0.000 2.440 117 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 117 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 117 G C 1.603 176.741 174.900 0.397 0.000 1.154 117 G CA 0.836 46.209 45.100 0.456 0.000 0.767 117 G HN 0.621 nan 8.290 nan 0.000 0.552 118 A N 0.250 123.279 122.820 0.347 0.000 1.933 118 A HA -0.083 4.237 4.320 0.000 0.000 0.218 118 A C 2.306 180.053 177.584 0.273 0.000 1.175 118 A CA 2.265 54.464 52.037 0.270 0.000 0.628 118 A CB -0.468 18.666 19.000 0.223 0.000 0.814 118 A HN 0.432 nan 8.150 nan 0.000 0.444 119 Q N -0.902 119.078 119.800 0.299 0.000 2.061 119 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 119 Q C 1.696 177.840 176.000 0.241 0.000 0.984 119 Q CA 2.282 58.244 55.803 0.265 0.000 0.846 119 Q CB -0.709 28.203 28.738 0.291 0.000 0.902 119 Q HN 0.691 nan 8.270 nan 0.000 0.421 120 Y N 0.065 120.460 120.300 0.158 0.000 2.165 120 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 120 Y C 2.017 177.916 175.900 -0.001 0.000 1.155 120 Y CA 1.619 59.716 58.100 -0.006 0.000 1.164 120 Y CB -0.142 38.377 38.460 0.099 0.000 0.978 120 Y HN 0.124 nan 8.280 nan 0.000 0.513 121 L N -1.372 120.043 121.223 0.320 0.000 2.027 121 L HA -0.257 4.083 4.340 0.000 0.000 0.206 121 L C 2.570 179.569 176.870 0.214 0.000 1.074 121 L CA 1.698 56.706 54.840 0.281 0.000 0.745 121 L CB -0.925 41.295 42.059 0.269 0.000 0.898 121 L HN 0.383 nan 8.230 nan 0.000 0.433 122 H N 0.305 119.448 119.070 0.121 0.000 2.290 122 H HA -0.240 4.316 4.556 0.000 0.000 0.298 122 H C 1.880 177.263 175.328 0.091 0.000 1.087 122 H CA 2.280 58.374 56.048 0.077 0.000 1.291 122 H CB 0.084 29.878 29.762 0.053 0.000 1.369 122 H HN 0.310 nan 8.280 nan 0.000 0.492 123 D N -0.261 120.176 120.400 0.062 0.000 2.084 123 D HA -0.155 4.485 4.640 0.000 0.000 0.194 123 D C 2.128 178.496 176.300 0.114 0.000 0.990 123 D CA 1.119 55.145 54.000 0.043 0.000 0.826 123 D CB -0.296 40.516 40.800 0.020 0.000 0.971 123 D HN 0.452 nan 8.370 nan 0.000 0.453 124 H N 0.162 119.301 119.070 0.114 0.000 2.423 124 H HA 0.047 4.604 4.556 0.000 0.000 0.297 124 H C 2.357 177.670 175.328 -0.025 0.000 1.075 124 H CA 0.402 56.533 56.048 0.137 0.000 1.342 124 H CB -0.332 29.589 29.762 0.265 0.000 1.395 124 H HN 0.268 nan 8.280 nan 0.000 0.530 125 I N -0.294 120.297 120.570 0.036 0.000 2.179 125 I HA -0.238 3.932 4.170 0.000 0.000 0.242 125 I C 2.298 178.367 176.117 -0.079 0.000 1.088 125 I CA 0.910 62.140 61.300 -0.116 0.000 1.357 125 I CB -0.217 37.788 38.000 0.009 0.000 1.051 125 I HN 0.028 nan 8.210 nan 0.000 0.409 126 V N 0.332 120.184 119.914 -0.104 0.000 2.427 126 V HA -0.315 3.805 4.120 0.000 0.000 0.248 126 V C 2.470 178.544 176.094 -0.035 0.000 1.051 126 V CA 1.988 64.255 62.300 -0.054 0.000 1.048 126 V CB -0.980 30.782 31.823 -0.100 0.000 0.666 126 V HN 0.529 nan 8.190 nan 0.000 0.456 127 H N -0.624 118.432 119.070 -0.022 0.000 2.293 127 H HA -0.240 4.316 4.556 0.000 0.000 0.300 127 H C 2.309 177.626 175.328 -0.017 0.000 1.082 127 H CA 2.488 58.540 56.048 0.007 0.000 1.308 127 H CB -0.195 29.614 29.762 0.079 0.000 1.375 127 H HN 0.448 nan 8.280 nan 0.000 0.495 128 F N 0.475 120.286 119.950 -0.231 0.000 2.102 128 F HA -0.270 4.257 4.527 0.000 0.000 0.298 128 F C 1.935 177.465 175.800 -0.450 0.000 1.105 128 F CA 1.624 59.421 58.000 -0.338 0.000 1.239 128 F CB -0.451 38.226 39.000 -0.538 0.000 0.991 128 F HN 0.095 nan 8.300 nan 0.000 0.474 129 Y N -0.807 119.248 120.300 -0.409 0.000 2.231 129 Y HA -0.073 4.477 4.550 0.000 0.000 0.294 129 Y C 2.452 178.077 175.900 -0.458 0.000 1.120 129 Y CA 2.057 59.840 58.100 -0.528 0.000 1.141 129 Y CB -0.877 37.147 38.460 -0.728 0.000 1.022 129 Y HN 0.129 nan 8.280 nan 0.000 0.523 130 H N -1.528 117.492 119.070 -0.083 0.000 2.562 130 H HA 0.152 4.708 4.556 0.000 0.000 0.267 130 H C 1.556 176.833 175.328 -0.085 0.000 0.959 130 H CA 0.665 56.631 56.048 -0.137 0.000 1.204 130 H CB 0.319 29.936 29.762 -0.243 0.000 1.430 130 H HN 0.215 nan 8.280 nan 0.000 0.545 131 L N -1.108 120.018 121.223 -0.161 0.000 2.433 131 L HA 0.048 4.388 4.340 0.000 0.000 0.200 131 L C 2.062 178.656 176.870 -0.460 0.000 1.059 131 L CA 0.436 55.092 54.840 -0.306 0.000 0.835 131 L CB 0.031 41.883 42.059 -0.346 0.000 1.076 131 L HN 0.279 nan 8.230 nan 0.000 0.481 132 H N 0.526 119.198 119.070 -0.663 0.000 2.451 132 H HA 0.200 4.756 4.556 0.000 0.000 0.294 132 H C 2.049 177.198 175.328 -0.298 0.000 1.028 132 H CA 0.882 56.620 56.048 -0.517 0.000 1.349 132 H CB 0.350 29.837 29.762 -0.458 0.000 1.444 132 H HN 0.183 nan 8.280 nan 0.000 0.538 133 A N 0.810 123.453 122.820 -0.295 0.000 1.972 133 A HA -0.076 4.245 4.320 0.000 0.000 0.219 133 A C 2.374 179.932 177.584 -0.042 0.000 1.169 133 A CA 1.032 52.897 52.037 -0.287 0.000 0.635 133 A CB -0.869 17.904 19.000 -0.378 0.000 0.810 133 A HN 0.422 nan 8.150 nan 0.000 0.446 134 L N -0.278 120.976 121.223 0.052 0.000 2.549 134 L HA -0.130 4.210 4.340 0.000 0.000 0.229 134 L C 1.095 178.095 176.870 0.216 0.000 1.158 134 L CA 0.582 55.540 54.840 0.197 0.000 0.842 134 L CB -0.480 41.751 42.059 0.287 0.000 0.952 134 L HN 0.268 nan 8.230 nan 0.000 0.452 135 D N -0.451 119.925 120.400 -0.041 0.000 2.348 135 D HA -0.076 4.564 4.640 0.000 0.000 0.216 135 D C 1.411 177.174 176.300 -0.896 0.000 0.970 135 D CA 1.252 55.026 54.000 -0.375 0.000 0.889 135 D CB 0.201 40.606 40.800 -0.657 0.000 0.912 135 D HN 0.328 nan 8.370 nan 0.000 0.524 136 F N -0.924 118.775 119.950 -0.417 0.000 2.876 136 F HA 0.168 4.695 4.527 0.000 0.000 0.344 136 F C 0.410 176.150 175.800 -0.100 0.000 1.029 136 F CA -0.208 57.434 58.000 -0.596 0.000 1.154 136 F CB 1.023 39.562 39.000 -0.768 0.000 1.040 136 F HN -0.339 nan 8.300 nan 0.000 0.576 137 V N 1.232 121.252 119.914 0.178 0.000 2.398 137 V HA 0.238 4.358 4.120 0.000 0.000 0.286 137 V C -0.803 175.142 176.094 -0.248 0.000 1.026 137 V CA -0.782 61.537 62.300 0.031 0.000 0.868 137 V CB 1.555 33.334 31.823 -0.073 0.000 0.982 137 V HN -0.032 nan 8.190 nan 0.000 0.443 138 D N 4.224 124.397 120.400 -0.377 0.000 2.441 138 D HA 0.203 4.843 4.640 0.000 0.000 0.221 138 D C 0.856 176.627 176.300 -0.882 0.000 1.156 138 D CA -0.101 53.283 54.000 -1.026 0.000 0.896 138 D CB 1.697 42.223 40.800 -0.456 0.000 1.028 138 D HN 0.230 nan 8.370 nan 0.000 0.509 139 V N 3.350 122.547 119.914 -1.195 0.000 2.407 139 V HA -0.233 3.887 4.120 0.000 0.000 0.248 139 V C 2.561 178.368 176.094 -0.478 0.000 1.055 139 V CA 2.345 64.210 62.300 -0.725 0.000 1.049 139 V CB -0.844 30.420 31.823 -0.932 0.000 0.662 139 V HN 0.732 nan 8.190 nan 0.000 0.455 140 T N -1.152 113.182 114.554 -0.366 0.000 2.915 140 T HA -0.055 4.295 4.350 0.000 0.000 0.269 140 T C 1.871 176.497 174.700 -0.123 0.000 1.071 140 T CA 1.182 63.195 62.100 -0.144 0.000 1.132 140 T CB -0.383 68.495 68.868 0.018 0.000 0.878 140 T HN 0.455 nan 8.240 nan 0.000 0.479 141 A N 1.565 124.290 122.820 -0.158 0.000 2.070 141 A HA 0.420 4.740 4.320 0.000 0.000 0.220 141 A C 2.703 180.228 177.584 -0.097 0.000 1.159 141 A CA 1.333 53.311 52.037 -0.098 0.000 0.656 141 A CB -1.166 17.782 19.000 -0.086 0.000 0.800 141 A HN 0.721 nan 8.150 nan 0.000 0.453 142 A N -0.596 122.141 122.820 -0.139 0.000 2.076 142 A HA -0.016 4.304 4.320 0.000 0.000 0.220 142 A C 1.789 179.326 177.584 -0.078 0.000 1.160 142 A CA 1.399 53.367 52.037 -0.114 0.000 0.653 142 A CB -0.376 18.532 19.000 -0.153 0.000 0.801 142 A HN 0.379 nan 8.150 nan 0.000 0.455 143 L N -0.527 120.654 121.223 -0.070 0.000 2.275 143 L HA -0.048 4.292 4.340 0.000 0.000 0.215 143 L C 1.855 178.709 176.870 -0.027 0.000 1.119 143 L CA 1.508 56.324 54.840 -0.039 0.000 0.790 143 L CB -0.583 41.461 42.059 -0.025 0.000 0.919 143 L HN 0.252 nan 8.230 nan 0.000 0.443 144 K N -0.454 119.929 120.400 -0.029 0.000 2.426 144 K HA 0.247 4.567 4.320 0.000 0.000 0.193 144 K C 0.790 177.379 176.600 -0.018 0.000 1.028 144 K CA 0.197 56.474 56.287 -0.018 0.000 1.047 144 K CB -0.003 32.489 32.500 -0.012 0.000 0.821 144 K HN 0.190 nan 8.250 nan 0.000 0.513 145 A N 1.802 124.606 122.820 -0.027 0.000 2.332 145 A HA 0.072 4.392 4.320 0.000 0.000 0.258 145 A C -0.167 177.406 177.584 -0.019 0.000 1.087 145 A CA -0.349 51.673 52.037 -0.025 0.000 0.802 145 A CB 0.265 19.244 19.000 -0.035 0.000 1.042 145 A HN 0.087 nan 8.150 nan 0.000 0.489 146 D N 1.705 122.096 120.400 -0.015 0.000 2.339 146 D HA 0.256 4.896 4.640 0.000 0.000 0.241 146 D C -1.580 174.711 176.300 -0.014 0.000 1.183 146 D CA -1.852 52.141 54.000 -0.012 0.000 0.859 146 D CB 1.207 42.002 40.800 -0.009 0.000 1.067 146 D HN 0.152 nan 8.370 nan 0.000 0.484 147 P HA -0.071 nan 4.420 nan 0.000 0.221 147 P C 1.010 178.303 177.300 -0.011 0.000 1.150 147 P CA 0.646 63.736 63.100 -0.016 0.000 0.800 147 P CB 0.261 31.953 31.700 -0.013 0.000 0.787 148 A N 0.902 123.717 122.820 -0.008 0.000 1.873 148 A HA -0.184 4.136 4.320 0.000 0.000 0.215 148 A C 2.412 179.992 177.584 -0.006 0.000 1.186 148 A CA 1.787 53.821 52.037 -0.005 0.000 0.616 148 A CB -1.204 17.794 19.000 -0.004 0.000 0.823 148 A HN 0.115 nan 8.150 nan 0.000 0.442 149 K N -0.286 120.110 120.400 -0.007 0.000 2.026 149 K HA -0.090 4.231 4.320 0.000 0.000 0.208 149 K C 2.181 178.775 176.600 -0.009 0.000 1.048 149 K CA 1.216 57.498 56.287 -0.007 0.000 0.929 149 K CB -0.346 32.150 32.500 -0.008 0.000 0.713 149 K HN 0.346 nan 8.250 nan 0.000 0.439 150 A N 1.137 123.949 122.820 -0.014 0.000 1.908 150 A HA -0.149 4.171 4.320 0.000 0.000 0.218 150 A C 2.310 179.885 177.584 -0.014 0.000 1.181 150 A CA 2.016 54.042 52.037 -0.019 0.000 0.627 150 A CB -0.760 18.221 19.000 -0.031 0.000 0.818 150 A HN 0.504 nan 8.150 nan 0.000 0.445 151 A N -0.499 122.316 122.820 -0.009 0.000 1.930 151 A HA -0.134 4.186 4.320 0.000 0.000 0.217 151 A C 2.092 179.678 177.584 0.004 0.000 1.175 151 A CA 1.998 54.035 52.037 0.000 0.000 0.627 151 A CB -0.407 18.595 19.000 0.002 0.000 0.815 151 A HN 0.547 nan 8.150 nan 0.000 0.443 152 K N -0.397 120.003 120.400 0.000 0.000 2.057 152 K HA -0.090 4.230 4.320 0.000 0.000 0.207 152 K C 1.764 178.366 176.600 0.002 0.000 1.049 152 K CA 1.600 57.887 56.287 0.001 0.000 0.931 152 K CB -0.250 32.249 32.500 -0.002 0.000 0.714 152 K HN 0.222 nan 8.250 nan 0.000 0.440 153 V N 0.892 120.806 119.914 0.001 0.000 2.307 153 V HA -0.223 3.897 4.120 0.000 0.000 0.245 153 V C 2.322 178.424 176.094 0.012 0.000 1.045 153 V CA 1.958 64.260 62.300 0.003 0.000 1.024 153 V CB -0.652 31.172 31.823 0.000 0.000 0.651 153 V HN 0.488 nan 8.190 nan 0.000 0.449 154 A N -0.452 122.379 122.820 0.019 0.000 1.940 154 A HA -0.205 4.115 4.320 0.000 0.000 0.219 154 A C 2.424 180.033 177.584 0.041 0.000 1.176 154 A CA 2.264 54.330 52.037 0.049 0.000 0.631 154 A CB -0.607 18.429 19.000 0.059 0.000 0.814 154 A HN 0.511 nan 8.150 nan 0.000 0.446 155 S N -0.020 115.693 115.700 0.023 0.000 2.489 155 S HA -0.075 4.395 4.470 0.000 0.000 0.228 155 S C 2.130 176.732 174.600 0.002 0.000 0.995 155 S CA 1.213 59.420 58.200 0.012 0.000 0.934 155 S CB -0.212 62.993 63.200 0.008 0.000 0.771 155 S HN 0.885 nan 8.310 nan 0.000 0.522 156 S N 1.868 117.569 115.700 0.002 0.000 2.496 156 S HA 0.091 4.561 4.470 0.000 0.000 0.224 156 S C 1.611 176.206 174.600 -0.008 0.000 0.996 156 S CA 0.224 58.421 58.200 -0.004 0.000 0.927 156 S CB -0.622 62.575 63.200 -0.004 0.000 0.774 156 S HN 0.719 nan 8.310 nan 0.000 0.524 157 I N -1.379 119.189 120.570 -0.004 0.000 3.968 157 I HA 0.427 4.597 4.170 0.000 0.000 0.328 157 I C 0.462 176.564 176.117 -0.026 0.000 1.290 157 I CA -0.410 60.882 61.300 -0.013 0.000 1.163 157 I CB 0.340 38.339 38.000 -0.003 0.000 1.024 157 I HN 0.252 nan 8.210 nan 0.000 0.413 158 S N 1.015 116.702 115.700 -0.022 0.000 2.564 158 S HA 0.563 5.033 4.470 0.000 0.000 0.274 158 S C -2.137 172.441 174.600 -0.036 0.000 1.124 158 S CA -1.079 57.097 58.200 -0.041 0.000 0.869 158 S CB 1.747 64.919 63.200 -0.046 0.000 1.105 158 S HN -0.084 nan 8.310 nan 0.000 0.472 159 P HA 0.011 nan 4.420 nan 0.000 0.223 159 P C 0.152 177.432 177.300 -0.034 0.000 1.151 159 P CA 0.407 63.484 63.100 -0.037 0.000 0.787 159 P CB -0.019 31.656 31.700 -0.042 0.000 0.788 160 R N 1.365 121.840 120.500 -0.041 0.000 2.401 160 R HA 0.135 4.475 4.340 0.000 0.000 0.299 160 R C -0.175 176.118 176.300 -0.012 0.000 1.064 160 R CA -0.146 55.935 56.100 -0.032 0.000 1.000 160 R CB 0.212 30.482 30.300 -0.051 0.000 0.973 160 R HN -0.009 nan 8.270 nan 0.000 0.438 161 K N 2.398 122.795 120.400 -0.005 0.000 2.297 161 K HA 0.187 4.507 4.320 0.000 0.000 0.286 161 K C -0.636 175.974 176.600 0.016 0.000 1.053 161 K CA -0.111 56.178 56.287 0.004 0.000 0.940 161 K CB 1.687 34.187 32.500 -0.000 0.000 1.019 161 K HN 0.387 nan 8.250 nan 0.000 0.475 162 T N 1.857 116.426 114.554 0.025 0.000 2.807 162 T HA 0.367 4.717 4.350 0.000 0.000 0.279 162 T C -0.212 174.501 174.700 0.022 0.000 0.993 162 T CA -0.891 61.231 62.100 0.036 0.000 0.970 162 T CB 1.331 70.236 68.868 0.061 0.000 0.950 162 T HN 0.748 nan 8.240 nan 0.000 0.441 163 T N -0.378 114.187 114.554 0.018 0.000 2.948 163 T HA 0.696 5.046 4.350 0.000 0.000 0.285 163 T C 1.695 176.400 174.700 0.007 0.000 1.019 163 T CA -0.401 61.705 62.100 0.010 0.000 1.013 163 T CB 1.297 70.170 68.868 0.008 0.000 1.117 163 T HN 0.453 nan 8.240 nan 0.000 0.533 164 A N 0.757 123.579 122.820 0.003 0.000 1.908 164 A HA 0.140 4.460 4.320 0.000 0.000 0.218 164 A C 2.570 180.154 177.584 0.001 0.000 1.181 164 A CA 2.026 54.063 52.037 0.000 0.000 0.627 164 A CB -1.561 17.438 19.000 -0.001 0.000 0.818 164 A HN 1.274 nan 8.150 nan 0.000 0.445 165 A N -0.210 122.612 122.820 0.004 0.000 1.930 165 A HA -0.158 4.162 4.320 0.000 0.000 0.217 165 A C 1.758 179.347 177.584 0.007 0.000 1.175 165 A CA 1.748 53.788 52.037 0.005 0.000 0.627 165 A CB -0.516 18.487 19.000 0.005 0.000 0.815 165 A HN 0.476 nan 8.150 nan 0.000 0.443 166 D N 0.193 120.599 120.400 0.011 0.000 2.123 166 D HA -0.128 4.512 4.640 0.000 0.000 0.196 166 D C 1.876 178.184 176.300 0.012 0.000 0.992 166 D CA 1.205 55.215 54.000 0.017 0.000 0.833 166 D CB -0.262 40.554 40.800 0.027 0.000 0.954 166 D HN 0.472 nan 8.370 nan 0.000 0.455 167 L N 0.286 121.511 121.223 0.003 0.000 2.240 167 L HA -0.023 4.317 4.340 0.000 0.000 0.211 167 L C 2.396 179.259 176.870 -0.012 0.000 1.106 167 L CA 0.516 55.350 54.840 -0.011 0.000 0.793 167 L CB -0.176 41.868 42.059 -0.024 0.000 0.927 167 L HN -0.047 nan 8.230 nan 0.000 0.446 168 K N 0.910 121.306 120.400 -0.006 0.000 2.148 168 K HA -0.144 4.176 4.320 0.000 0.000 0.204 168 K C 2.151 178.751 176.600 -0.000 0.000 1.050 168 K CA 1.148 57.432 56.287 -0.004 0.000 0.942 168 K CB -0.004 32.495 32.500 -0.001 0.000 0.724 168 K HN 0.237 nan 8.250 nan 0.000 0.446 169 A N 0.581 123.403 122.820 0.004 0.000 1.908 169 A HA -0.120 4.200 4.320 0.000 0.000 0.218 169 A C 2.190 179.778 177.584 0.007 0.000 1.181 169 A CA 1.670 53.712 52.037 0.008 0.000 0.627 169 A CB -0.605 18.402 19.000 0.012 0.000 0.818 169 A HN 0.171 nan 8.150 nan 0.000 0.445 170 V N -0.308 119.606 119.914 0.001 0.000 2.358 170 V HA -0.291 3.829 4.120 0.000 0.000 0.246 170 V C 2.680 178.766 176.094 -0.014 0.000 1.047 170 V CA 2.231 64.528 62.300 -0.006 0.000 1.035 170 V CB -0.766 31.049 31.823 -0.014 0.000 0.658 170 V HN 0.731 nan 8.190 nan 0.000 0.452 171 Q N -0.381 119.408 119.800 -0.018 0.000 2.084 171 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 171 Q C 1.975 177.975 176.000 -0.000 0.000 0.978 171 Q CA 1.954 57.745 55.803 -0.019 0.000 0.844 171 Q CB -0.085 28.641 28.738 -0.020 0.000 0.898 171 Q HN 0.624 nan 8.270 nan 0.000 0.426 172 D N 0.100 120.505 120.400 0.007 0.000 2.117 172 D HA -0.160 4.480 4.640 0.000 0.000 0.197 172 D C 1.720 178.040 176.300 0.034 0.000 0.987 172 D CA 1.165 55.176 54.000 0.019 0.000 0.829 172 D CB -0.058 40.752 40.800 0.016 0.000 0.961 172 D HN 0.057 nan 8.370 nan 0.000 0.460 173 K N 0.644 121.063 120.400 0.031 0.000 2.057 173 K HA 0.002 4.322 4.320 0.000 0.000 0.206 173 K C 2.033 178.680 176.600 0.078 0.000 1.050 173 K CA 0.487 56.804 56.287 0.050 0.000 0.935 173 K CB -0.460 32.059 32.500 0.030 0.000 0.715 173 K HN 0.080 nan 8.250 nan 0.000 0.439 174 L N 0.700 121.948 121.223 0.043 0.000 2.093 174 L HA -0.166 4.174 4.340 0.000 0.000 0.208 174 L C 2.335 179.278 176.870 0.122 0.000 1.085 174 L CA 1.662 56.536 54.840 0.057 0.000 0.755 174 L CB -0.392 41.647 42.059 -0.033 0.000 0.904 174 L HN 0.336 nan 8.230 nan 0.000 0.435 175 K N -0.832 119.612 120.400 0.073 0.000 2.057 175 K HA -0.164 4.156 4.320 0.000 0.000 0.206 175 K C 1.825 178.477 176.600 0.088 0.000 1.050 175 K CA 1.823 58.150 56.287 0.066 0.000 0.935 175 K CB 0.017 32.538 32.500 0.035 0.000 0.715 175 K HN 0.217 nan 8.250 nan 0.000 0.439 176 T N 0.949 115.560 114.554 0.097 0.000 2.720 176 T HA -0.166 4.184 4.350 0.000 0.000 0.268 176 T C 1.372 176.150 174.700 0.130 0.000 1.037 176 T CA 1.536 63.693 62.100 0.095 0.000 1.144 176 T CB -0.375 68.546 68.868 0.089 0.000 0.864 176 T HN 0.309 nan 8.240 nan 0.000 0.444 177 F N 1.534 121.504 119.950 0.034 0.000 2.069 177 F HA -0.148 4.379 4.527 0.000 0.000 0.298 177 F C 2.245 178.078 175.800 0.055 0.000 1.113 177 F CA 1.106 59.139 58.000 0.054 0.000 1.214 177 F CB -0.353 38.695 39.000 0.080 0.000 0.978 177 F HN -0.094 nan 8.300 nan 0.000 0.474 178 V N 0.379 120.403 119.914 0.183 0.000 2.548 178 V HA -0.235 3.885 4.120 0.000 0.000 0.249 178 V C 1.936 178.022 176.094 -0.012 0.000 1.055 178 V CA 2.072 64.415 62.300 0.072 0.000 1.065 178 V CB -0.668 31.230 31.823 0.125 0.000 0.681 178 V HN 0.357 nan 8.190 nan 0.000 0.462 179 E N 0.440 120.644 120.200 0.007 0.000 2.418 179 E HA -0.141 4.209 4.350 0.000 0.000 0.197 179 E C 2.162 178.739 176.600 -0.038 0.000 1.026 179 E CA 1.321 57.715 56.400 -0.009 0.000 0.862 179 E CB -0.215 29.489 29.700 0.007 0.000 0.799 179 E HN 0.801 nan 8.360 nan 0.000 0.518 180 T N -2.398 112.109 114.554 -0.078 0.000 3.035 180 T HA 0.024 4.374 4.350 0.000 0.000 0.268 180 T C 1.749 176.381 174.700 -0.113 0.000 1.109 180 T CA 0.764 62.803 62.100 -0.102 0.000 1.119 180 T CB -0.051 68.728 68.868 -0.149 0.000 0.900 180 T HN 0.296 nan 8.240 nan 0.000 0.503 181 G N 0.967 109.695 108.800 -0.119 0.000 2.184 181 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 181 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 181 G C -0.005 174.817 174.900 -0.130 0.000 0.975 181 G CA 0.264 45.307 45.100 -0.095 0.000 0.642 181 G HN 0.677 nan 8.290 nan 0.000 0.536 182 Q N 0.084 119.748 119.800 -0.227 0.000 2.509 182 Q HA 0.592 4.932 4.340 0.000 0.000 0.230 182 Q C 1.054 176.816 176.000 -0.396 0.000 1.089 182 Q CA -0.762 54.896 55.803 -0.242 0.000 0.901 182 Q CB 0.862 29.466 28.738 -0.223 0.000 1.208 182 Q HN 0.170 nan 8.270 nan 0.000 0.529 183 L N 1.272 122.396 121.223 -0.166 0.000 2.552 183 L HA 0.065 4.405 4.340 0.000 0.000 0.227 183 L C 1.427 178.422 176.870 0.208 0.000 1.146 183 L CA 1.401 56.263 54.840 0.035 0.000 0.858 183 L CB -1.466 40.694 42.059 0.169 0.000 0.969 183 L HN 0.858 nan 8.230 nan 0.000 0.451 184 G N 0.691 109.528 108.800 0.062 0.000 2.660 184 G HA2 -0.362 3.598 3.960 0.000 0.000 0.321 184 G HA3 -0.362 3.598 3.960 0.000 0.000 0.321 184 G C -1.237 173.646 174.900 -0.027 0.000 1.246 184 G CA 0.383 45.529 45.100 0.077 0.000 1.000 184 G HN 0.262 nan 8.290 nan 0.000 0.550 185 P HA 0.174 nan 4.420 nan 0.000 0.234 185 P C 1.083 178.126 177.300 -0.429 0.000 1.167 185 P CA 0.992 63.875 63.100 -0.362 0.000 0.763 185 P CB -0.175 31.198 31.700 -0.546 0.000 0.835 186 F N -1.807 118.214 119.950 0.119 0.000 2.695 186 F HA 0.159 4.686 4.527 0.000 0.000 0.303 186 F C 1.044 176.831 175.800 -0.022 0.000 1.091 186 F CA -0.188 57.854 58.000 0.070 0.000 1.300 186 F CB -1.291 37.825 39.000 0.194 0.000 1.071 186 F HN -0.332 nan 8.300 nan 0.000 0.578 187 T N 1.667 116.268 114.554 0.078 0.000 2.908 187 T HA -0.041 4.309 4.350 0.000 0.000 0.301 187 T C 0.710 175.391 174.700 -0.031 0.000 1.019 187 T CA 0.327 62.442 62.100 0.025 0.000 1.152 187 T CB -0.333 68.537 68.868 0.003 0.000 0.966 187 T HN 0.465 nan 8.240 nan 0.000 0.540 188 N N -0.137 118.539 118.700 -0.040 0.000 2.714 188 N HA -0.202 4.538 4.740 0.000 0.000 0.250 188 N C 0.164 175.594 175.510 -0.134 0.000 1.117 188 N CA -0.031 52.988 53.050 -0.052 0.000 0.719 188 N CB -0.823 37.655 38.487 -0.015 0.000 1.081 188 N HN 0.838 nan 8.380 nan 0.000 0.557 189 A N -0.188 122.461 122.820 -0.284 0.000 2.520 189 A HA 0.050 4.370 4.320 0.000 0.000 0.235 189 A C 0.905 178.216 177.584 -0.454 0.000 1.065 189 A CA 0.154 51.831 52.037 -0.600 0.000 0.764 189 A CB 0.101 18.282 19.000 -1.366 0.000 1.002 189 A HN 0.449 nan 8.150 nan 0.000 0.502 190 Y N 0.777 120.831 120.300 -0.410 0.000 2.421 190 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 190 Y C 1.652 177.416 175.900 -0.227 0.000 1.136 190 Y CA 1.230 59.232 58.100 -0.163 0.000 1.255 190 Y CB -0.268 38.199 38.460 0.011 0.000 0.991 190 Y HN 0.875 nan 8.280 nan 0.000 0.552 191 F N -1.009 118.790 119.950 -0.252 0.000 2.710 191 F HA 0.170 4.697 4.527 0.000 0.000 0.298 191 F C 0.417 176.098 175.800 -0.198 0.000 1.137 191 F CA -0.434 57.230 58.000 -0.561 0.000 1.444 191 F CB -1.105 37.264 39.000 -1.051 0.000 1.111 191 F HN -0.253 nan 8.300 nan 0.000 0.580 192 L N 2.030 123.175 121.223 -0.129 0.000 2.499 192 L HA 0.278 4.618 4.340 0.000 0.000 0.273 192 L C 1.507 178.407 176.870 0.050 0.000 1.195 192 L CA 0.852 55.708 54.840 0.026 0.000 0.882 192 L CB 0.136 42.161 42.059 -0.057 0.000 1.133 192 L HN 0.640 nan 8.230 nan 0.000 0.483 193 G N 2.043 110.885 108.800 0.071 0.000 2.179 193 G HA2 -0.079 3.881 3.960 0.000 0.000 0.260 193 G HA3 -0.079 3.881 3.960 0.000 0.000 0.260 193 G C 0.563 175.502 174.900 0.065 0.000 0.977 193 G CA 0.090 45.223 45.100 0.054 0.000 0.641 193 G HN 1.515 nan 8.290 nan 0.000 0.533 194 G N -1.271 107.584 108.800 0.091 0.000 2.692 194 G HA2 0.410 4.370 3.960 0.000 0.000 0.686 194 G HA3 0.410 4.370 3.960 0.000 0.000 0.686 194 G C -0.894 174.113 174.900 0.178 0.000 1.243 194 G CA 0.409 45.581 45.100 0.120 0.000 0.782 194 G HN 2.034 nan 8.290 nan 0.000 0.625 195 H N 2.760 121.909 119.070 0.133 0.000 3.087 195 H HA 0.442 4.998 4.556 0.000 0.000 0.348 195 H C -1.963 173.527 175.328 0.270 0.000 1.092 195 H CA -0.849 55.316 56.048 0.194 0.000 1.285 195 H CB 2.499 32.420 29.762 0.265 0.000 1.875 195 H HN 0.302 nan 8.280 nan 0.000 0.512 196 P HA -0.019 nan 4.420 nan 0.000 0.222 196 P C 0.790 178.414 177.300 0.540 0.000 1.147 196 P CA 1.135 64.438 63.100 0.338 0.000 0.790 196 P CB 0.167 31.968 31.700 0.169 0.000 0.780 197 A N -2.174 121.074 122.820 0.714 0.000 2.275 197 A HA 0.098 4.418 4.320 0.000 0.000 0.212 197 A C 0.158 177.784 177.584 0.070 0.000 1.201 197 A CA -0.140 52.139 52.037 0.403 0.000 0.843 197 A CB -0.750 18.419 19.000 0.282 0.000 0.873 197 A HN 0.062 nan 8.150 nan 0.000 0.492 198 Y N -0.440 119.992 120.300 0.219 0.000 2.367 198 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 198 Y C 0.460 176.539 175.900 0.299 0.000 0.979 198 Y CA -0.198 58.010 58.100 0.181 0.000 1.161 198 Y CB 0.693 39.258 38.460 0.174 0.000 1.155 198 Y HN 0.311 nan 8.280 nan 0.000 0.503 199 Y N 0.927 121.358 120.300 0.219 0.000 2.442 199 Y HA 0.194 4.744 4.550 0.000 0.000 0.250 199 Y C 0.285 176.162 175.900 -0.038 0.000 1.113 199 Y CA -0.811 57.274 58.100 -0.024 0.000 1.273 199 Y CB -0.071 38.177 38.460 -0.354 0.000 1.138 199 Y HN 0.353 nan 8.280 nan 0.000 0.522 200 L N 2.306 123.637 121.223 0.181 0.000 2.461 200 L HA 0.081 4.421 4.340 0.000 0.000 0.272 200 L C 0.464 177.384 176.870 0.083 0.000 1.197 200 L CA -0.372 54.535 54.840 0.112 0.000 0.836 200 L CB -0.077 42.063 42.059 0.135 0.000 1.105 200 L HN 0.248 nan 8.230 nan 0.000 0.477 201 D N 2.801 123.228 120.400 0.044 0.000 2.377 201 D HA 0.190 4.830 4.640 0.000 0.000 0.245 201 D C -2.116 174.190 176.300 0.010 0.000 1.196 201 D CA -1.729 52.286 54.000 0.026 0.000 0.962 201 D CB 0.072 40.880 40.800 0.012 0.000 1.127 201 D HN 0.237 nan 8.370 nan 0.000 0.471 202 P HA -0.129 nan 4.420 nan 0.000 0.216 202 P C 0.874 178.155 177.300 -0.031 0.000 1.150 202 P CA 1.405 64.492 63.100 -0.022 0.000 0.837 202 P CB 0.171 31.859 31.700 -0.019 0.000 0.786 203 E N -1.277 118.910 120.200 -0.021 0.000 2.072 203 E HA -0.110 4.240 4.350 0.000 0.000 0.191 203 E C 1.968 178.550 176.600 -0.029 0.000 0.985 203 E CA 1.542 57.926 56.400 -0.026 0.000 0.801 203 E CB -1.350 28.340 29.700 -0.017 0.000 0.750 203 E HN 0.205 nan 8.360 nan 0.000 0.452 204 T N 0.334 114.880 114.554 -0.013 0.000 2.857 204 T HA -0.074 4.276 4.350 0.000 0.000 0.266 204 T C 1.453 176.145 174.700 -0.014 0.000 1.048 204 T CA 1.246 63.343 62.100 -0.004 0.000 1.139 204 T CB -0.364 68.517 68.868 0.022 0.000 0.874 204 T HN 0.197 nan 8.240 nan 0.000 0.455 205 N N 0.897 119.581 118.700 -0.027 0.000 2.149 205 N HA -0.068 4.672 4.740 0.000 0.000 0.188 205 N C 1.667 177.117 175.510 -0.101 0.000 1.019 205 N CA 0.697 53.706 53.050 -0.069 0.000 0.857 205 N CB -0.226 38.197 38.487 -0.105 0.000 0.997 205 N HN 0.143 nan 8.380 nan 0.000 0.426 206 L N 1.053 122.221 121.223 -0.092 0.000 2.056 206 L HA 0.012 4.352 4.340 0.000 0.000 0.207 206 L C 1.681 178.471 176.870 -0.133 0.000 1.078 206 L CA 1.316 56.092 54.840 -0.105 0.000 0.749 206 L CB -0.358 41.652 42.059 -0.081 0.000 0.901 206 L HN 0.196 nan 8.230 nan 0.000 0.433 207 I N -0.218 120.267 120.570 -0.141 0.000 2.163 207 I HA -0.312 3.858 4.170 0.000 0.000 0.243 207 I C 2.588 178.509 176.117 -0.327 0.000 1.085 207 I CA 1.321 62.459 61.300 -0.269 0.000 1.347 207 I CB -0.719 37.182 38.000 -0.165 0.000 1.044 207 I HN 0.358 nan 8.210 nan 0.000 0.408 208 A N 0.190 122.961 122.820 -0.083 0.000 1.933 208 A HA -0.179 4.141 4.320 0.000 0.000 0.218 208 A C 2.376 180.023 177.584 0.105 0.000 1.175 208 A CA 2.318 54.411 52.037 0.093 0.000 0.628 208 A CB -1.003 18.058 19.000 0.102 0.000 0.814 208 A HN 0.396 nan 8.150 nan 0.000 0.444 209 T N 0.258 114.793 114.554 -0.031 0.000 2.777 209 T HA 0.020 4.370 4.350 0.000 0.000 0.266 209 T C 2.262 176.977 174.700 0.026 0.000 1.040 209 T CA 1.438 63.504 62.100 -0.056 0.000 1.141 209 T CB -0.458 68.302 68.868 -0.181 0.000 0.868 209 T HN 0.591 nan 8.240 nan 0.000 0.444 210 A N 1.596 124.387 122.820 -0.049 0.000 1.917 210 A HA -0.220 4.100 4.320 0.000 0.000 0.219 210 A C 2.077 179.735 177.584 0.123 0.000 1.182 210 A CA 1.745 53.775 52.037 -0.011 0.000 0.633 210 A CB -0.801 18.135 19.000 -0.106 0.000 0.819 210 A HN 0.514 nan 8.150 nan 0.000 0.448 211 H N -2.847 116.271 119.070 0.079 0.000 2.470 211 H HA -0.019 4.537 4.556 0.000 0.000 0.289 211 H C 1.757 176.954 175.328 -0.217 0.000 1.033 211 H CA 0.928 56.967 56.048 -0.014 0.000 1.331 211 H CB -0.716 29.075 29.762 0.048 0.000 1.414 211 H HN 0.740 nan 8.280 nan 0.000 0.545 212 Y N 0.863 121.142 120.300 -0.036 0.000 2.097 212 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 212 Y C 2.018 177.978 175.900 0.100 0.000 1.152 212 Y CA 1.125 59.239 58.100 0.022 0.000 1.136 212 Y CB -0.278 38.291 38.460 0.182 0.000 0.975 212 Y HN 0.030 nan 8.280 nan 0.000 0.498 213 L N 1.014 122.440 121.223 0.338 0.000 2.046 213 L HA -0.192 4.148 4.340 0.000 0.000 0.208 213 L C 2.488 179.391 176.870 0.054 0.000 1.077 213 L CA 2.058 57.012 54.840 0.190 0.000 0.747 213 L CB -1.404 40.746 42.059 0.152 0.000 0.896 213 L HN 0.413 nan 8.230 nan 0.000 0.432 214 E N -0.650 119.590 120.200 0.067 0.000 2.085 214 E HA -0.250 4.100 4.350 0.000 0.000 0.194 214 E C 2.122 178.645 176.600 -0.129 0.000 0.994 214 E CA 1.269 57.684 56.400 0.025 0.000 0.801 214 E CB 0.017 29.814 29.700 0.161 0.000 0.743 214 E HN 0.462 nan 8.360 nan 0.000 0.453 215 A N 0.792 123.497 122.820 -0.192 0.000 2.019 215 A HA -0.127 4.193 4.320 0.000 0.000 0.219 215 A C 2.143 179.631 177.584 -0.161 0.000 1.164 215 A CA 0.829 52.636 52.037 -0.383 0.000 0.644 215 A CB -0.525 18.205 19.000 -0.451 0.000 0.805 215 A HN 0.300 nan 8.150 nan 0.000 0.449 216 L N -1.185 119.968 121.223 -0.117 0.000 2.079 216 L HA -0.205 4.135 4.340 0.000 0.000 0.210 216 L C 2.866 179.633 176.870 -0.172 0.000 1.081 216 L CA 1.470 56.166 54.840 -0.242 0.000 0.752 216 L CB -0.389 41.510 42.059 -0.268 0.000 0.896 216 L HN 0.380 nan 8.230 nan 0.000 0.433 217 R N -0.606 119.805 120.500 -0.148 0.000 2.100 217 R HA -0.055 4.285 4.340 0.000 0.000 0.220 217 R C 2.239 178.439 176.300 -0.168 0.000 1.091 217 R CA 0.676 56.698 56.100 -0.130 0.000 0.986 217 R CB -0.239 30.004 30.300 -0.095 0.000 0.888 217 R HN 0.227 nan 8.270 nan 0.000 0.444 218 L N 1.850 122.905 121.223 -0.279 0.000 2.083 218 L HA -0.232 4.108 4.340 0.000 0.000 0.209 218 L C 2.330 179.050 176.870 -0.250 0.000 1.083 218 L CA 1.604 56.228 54.840 -0.359 0.000 0.752 218 L CB -0.157 41.419 42.059 -0.806 0.000 0.899 218 L HN 0.121 nan 8.230 nan 0.000 0.433 219 Q N -1.204 118.474 119.800 -0.204 0.000 2.226 219 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 219 Q C 1.785 177.829 176.000 0.072 0.000 0.975 219 Q CA 2.095 57.886 55.803 -0.020 0.000 0.866 219 Q CB -1.271 27.439 28.738 -0.047 0.000 0.915 219 Q HN 0.345 nan 8.270 nan 0.000 0.440 220 V N 1.087 120.985 119.914 -0.027 0.000 2.287 220 V HA -0.307 3.814 4.120 0.000 0.000 0.248 220 V C 2.188 178.249 176.094 -0.056 0.000 1.053 220 V CA 2.389 64.665 62.300 -0.040 0.000 1.027 220 V CB -0.581 31.205 31.823 -0.062 0.000 0.646 220 V HN 0.422 nan 8.190 nan 0.000 0.447 221 K N 0.130 120.487 120.400 -0.071 0.000 2.097 221 K HA -0.060 4.260 4.320 0.000 0.000 0.205 221 K C 2.295 178.849 176.600 -0.076 0.000 1.050 221 K CA 1.358 57.595 56.287 -0.084 0.000 0.938 221 K CB -0.411 32.030 32.500 -0.099 0.000 0.718 221 K HN 0.475 nan 8.250 nan 0.000 0.442 222 A N 1.376 124.180 122.820 -0.026 0.000 1.930 222 A HA -0.085 4.235 4.320 0.000 0.000 0.217 222 A C 2.321 179.905 177.584 0.000 0.000 1.175 222 A CA 1.776 53.830 52.037 0.027 0.000 0.627 222 A CB -0.568 18.512 19.000 0.132 0.000 0.815 222 A HN 0.324 nan 8.150 nan 0.000 0.443 223 A N -0.376 122.406 122.820 -0.063 0.000 1.929 223 A HA -0.075 4.245 4.320 0.000 0.000 0.216 223 A C 2.202 179.687 177.584 -0.165 0.000 1.176 223 A CA 1.421 53.298 52.037 -0.266 0.000 0.628 223 A CB -0.469 18.257 19.000 -0.457 0.000 0.816 223 A HN 0.538 nan 8.150 nan 0.000 0.444 224 R N -0.062 120.363 120.500 -0.125 0.000 2.105 224 R HA -0.153 4.187 4.340 0.000 0.000 0.239 224 R C 2.183 178.406 176.300 -0.129 0.000 1.135 224 R CA 1.481 57.514 56.100 -0.113 0.000 0.967 224 R CB -0.427 29.816 30.300 -0.095 0.000 0.861 224 R HN 0.425 nan 8.270 nan 0.000 0.442 225 A N 0.909 123.638 122.820 -0.151 0.000 1.948 225 A HA -0.215 4.106 4.320 0.000 0.000 0.220 225 A C 2.187 179.717 177.584 -0.089 0.000 1.177 225 A CA 1.849 53.765 52.037 -0.202 0.000 0.636 225 A CB -0.460 18.328 19.000 -0.354 0.000 0.815 225 A HN 0.405 nan 8.150 nan 0.000 0.449 226 M N -0.834 118.713 119.600 -0.089 0.000 2.229 226 M HA -0.090 4.390 4.480 0.000 0.000 0.264 226 M C 2.386 178.575 176.300 -0.185 0.000 1.063 226 M CA 1.251 56.478 55.300 -0.122 0.000 1.114 226 M CB -0.271 32.261 32.600 -0.113 0.000 1.387 226 M HN 0.470 nan 8.290 nan 0.000 0.420 227 A N -0.309 122.426 122.820 -0.141 0.000 2.066 227 A HA -0.021 4.299 4.320 0.000 0.000 0.218 227 A C 2.184 179.697 177.584 -0.119 0.000 1.157 227 A CA 0.837 52.806 52.037 -0.113 0.000 0.670 227 A CB -0.725 18.230 19.000 -0.076 0.000 0.804 227 A HN 0.275 nan 8.150 nan 0.000 0.453 228 V N -1.009 118.805 119.914 -0.167 0.000 2.287 228 V HA -0.251 3.869 4.120 0.000 0.000 0.248 228 V C 2.166 178.204 176.094 -0.093 0.000 1.053 228 V CA 2.183 64.378 62.300 -0.175 0.000 1.027 228 V CB -0.867 30.773 31.823 -0.305 0.000 0.646 228 V HN 0.601 nan 8.190 nan 0.000 0.447 229 F N 0.380 120.216 119.950 -0.189 0.000 2.582 229 F HA 0.345 4.872 4.527 0.000 0.000 0.290 229 F C 2.119 177.603 175.800 -0.527 0.000 1.115 229 F CA 0.424 58.216 58.000 -0.347 0.000 1.445 229 F CB -0.972 37.726 39.000 -0.504 0.000 1.126 229 F HN 0.181 nan 8.300 nan 0.000 0.574 230 G N -1.323 107.227 108.800 -0.416 0.000 3.502 230 G HA2 0.446 4.406 3.960 0.000 0.000 0.267 230 G HA3 0.446 4.406 3.960 0.000 0.000 0.267 230 G C 1.171 176.046 174.900 -0.042 0.000 1.090 230 G CA 0.522 45.288 45.100 -0.558 0.000 0.795 230 G HN 0.390 nan 8.290 nan 0.000 0.535 231 A N -0.234 122.579 122.820 -0.011 0.000 1.710 231 A HA -0.160 4.160 4.320 0.000 0.000 0.225 231 A C 0.800 178.400 177.584 0.028 0.000 0.527 231 A CA 1.848 53.914 52.037 0.050 0.000 1.123 231 A CB -1.621 17.447 19.000 0.113 0.000 1.445 231 A HN 1.391 nan 8.150 nan 0.000 0.714 232 K N -0.731 119.685 120.400 0.027 0.000 2.625 232 K HA 0.617 4.937 4.320 0.000 0.000 0.284 232 K C -1.125 175.479 176.600 0.007 0.000 0.984 232 K CA -0.101 56.194 56.287 0.013 0.000 0.865 232 K CB 0.944 33.465 32.500 0.035 0.000 1.468 232 K HN 0.842 nan 8.250 nan 0.000 0.407 233 N N 1.216 119.897 118.700 -0.032 0.000 2.397 233 N HA 0.472 5.212 4.740 0.000 0.000 0.291 233 N C -2.737 172.723 175.510 -0.083 0.000 1.065 233 N CA -1.084 51.930 53.050 -0.060 0.000 0.884 233 N CB 1.863 40.277 38.487 -0.121 0.000 1.551 233 N HN 0.502 nan 8.380 nan 0.000 0.487 234 P HA 0.288 nan 4.420 nan 0.000 0.276 234 P C -1.299 175.988 177.300 -0.022 0.000 1.252 234 P CA 0.188 63.205 63.100 -0.139 0.000 0.802 234 P CB 0.299 31.798 31.700 -0.335 0.000 1.035 235 H N -2.145 116.974 119.070 0.082 0.000 3.302 235 H HA -0.087 4.469 4.556 0.000 0.000 0.341 235 H C 0.054 175.466 175.328 0.140 0.000 1.049 235 H CA -0.085 56.032 56.048 0.116 0.000 1.073 235 H CB -1.436 28.377 29.762 0.084 0.000 1.565 235 H HN 0.584 nan 8.280 nan 0.000 0.375 236 T N 0.197 114.947 114.554 0.326 0.000 2.802 236 T HA 0.192 4.542 4.350 0.000 0.000 0.305 236 T C 0.637 175.539 174.700 0.336 0.000 1.053 236 T CA -0.433 61.859 62.100 0.320 0.000 1.058 236 T CB 2.156 71.277 68.868 0.423 0.000 0.988 236 T HN 0.644 nan 8.240 nan 0.000 0.539 237 Q N 0.735 120.758 119.800 0.372 0.000 3.825 237 Q HA 0.389 4.729 4.340 0.000 0.000 0.218 237 Q C -0.882 175.324 176.000 0.343 0.000 0.882 237 Q CA -0.562 55.417 55.803 0.293 0.000 0.766 237 Q CB 0.138 29.000 28.738 0.207 0.000 1.497 237 Q HN 0.875 nan 8.270 nan 0.000 0.428 238 F N -2.100 117.913 119.950 0.106 0.000 2.974 238 F HA 0.358 4.885 4.527 0.000 0.000 0.357 238 F C 0.086 175.925 175.800 0.064 0.000 1.114 238 F CA -0.405 57.637 58.000 0.071 0.000 1.099 238 F CB 0.357 39.379 39.000 0.037 0.000 1.205 238 F HN 0.014 nan 8.300 nan 0.000 0.535 239 T N 1.705 115.911 114.554 -0.581 0.000 2.882 239 T HA 0.705 5.055 4.350 0.000 0.000 0.287 239 T C -0.229 174.365 174.700 -0.177 0.000 0.992 239 T CA -0.168 61.635 62.100 -0.495 0.000 1.076 239 T CB 2.062 70.606 68.868 -0.539 0.000 0.961 239 T HN 0.552 nan 8.240 nan 0.000 0.490 240 V N -0.714 119.128 119.914 -0.120 0.000 3.130 240 V HA 0.712 4.832 4.120 0.000 0.000 0.310 240 V C -0.049 175.985 176.094 -0.100 0.000 1.158 240 V CA -1.456 60.826 62.300 -0.031 0.000 1.029 240 V CB 1.409 33.283 31.823 0.084 0.000 1.057 240 V HN 0.799 nan 8.190 nan 0.000 0.436 241 V N 2.327 122.157 119.914 -0.139 0.000 2.617 241 V HA 0.460 4.580 4.120 0.000 0.000 0.304 241 V C 1.718 177.619 176.094 -0.323 0.000 1.040 241 V CA 1.845 63.884 62.300 -0.436 0.000 1.149 241 V CB -0.098 31.137 31.823 -0.980 0.000 0.914 241 V HN 1.976 nan 8.190 nan 0.000 0.487 242 G N 2.711 111.331 108.800 -0.300 0.000 2.213 242 G HA2 0.088 4.048 3.960 0.000 0.000 0.236 242 G HA3 0.088 4.048 3.960 0.000 0.000 0.236 242 G C 0.676 175.583 174.900 0.012 0.000 0.991 242 G CA 0.076 45.153 45.100 -0.038 0.000 0.629 242 G HN 1.986 nan 8.290 nan 0.000 0.517 243 G N -1.924 106.854 108.800 -0.036 0.000 2.553 243 G HA2 0.587 4.547 3.960 0.000 0.000 0.106 243 G HA3 0.587 4.547 3.960 0.000 0.000 0.106 243 G C -0.311 174.554 174.900 -0.060 0.000 1.126 243 G CA 1.153 46.233 45.100 -0.032 0.000 1.075 243 G HN 1.939 nan 8.290 nan 0.000 0.472 244 V N -2.614 117.272 119.914 -0.046 0.000 3.160 244 V HA 0.881 5.001 4.120 0.000 0.000 0.310 244 V C 0.902 176.964 176.094 -0.052 0.000 1.181 244 V CA 0.763 63.045 62.300 -0.031 0.000 1.047 244 V CB 1.295 33.168 31.823 0.083 0.000 1.068 244 V HN 1.766 nan 8.190 nan 0.000 0.441 245 T N -2.808 111.752 114.554 0.011 0.000 3.001 245 T HA 0.083 4.433 4.350 0.000 0.000 0.251 245 T C 0.748 175.409 174.700 -0.065 0.000 1.040 245 T CA 0.767 62.865 62.100 -0.004 0.000 0.985 245 T CB -0.742 68.191 68.868 0.109 0.000 1.011 245 T HN 1.394 nan 8.240 nan 0.000 0.509 246 C N 2.053 121.325 119.300 -0.046 0.000 2.262 246 C HA 0.551 5.011 4.460 0.000 0.000 0.413 246 C C 1.334 176.271 174.990 -0.088 0.000 1.019 246 C CA -1.605 57.414 59.018 0.002 0.000 1.320 246 C CB -2.606 25.164 27.740 0.051 0.000 1.657 246 C HN 0.403 nan 8.230 nan 0.000 0.510 247 Y N 0.477 120.815 120.300 0.064 0.000 2.315 247 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 247 Y C 2.237 178.162 175.900 0.042 0.000 1.154 247 Y CA 2.052 60.180 58.100 0.047 0.000 1.229 247 Y CB -0.194 38.293 38.460 0.045 0.000 0.980 247 Y HN 0.584 nan 8.280 nan 0.000 0.540 248 D N -0.273 120.232 120.400 0.176 0.000 2.310 248 D HA -0.100 4.540 4.640 0.000 0.000 0.212 248 D C 2.031 178.403 176.300 0.119 0.000 0.965 248 D CA 0.888 54.970 54.000 0.137 0.000 0.879 248 D CB -0.119 40.758 40.800 0.128 0.000 0.921 248 D HN 0.284 nan 8.370 nan 0.000 0.510 249 A N -0.282 122.575 122.820 0.061 0.000 2.121 249 A HA -0.050 4.270 4.320 0.000 0.000 0.218 249 A C 1.755 179.322 177.584 -0.028 0.000 1.154 249 A CA 0.478 52.491 52.037 -0.039 0.000 0.679 249 A CB -0.296 18.436 19.000 -0.446 0.000 0.795 249 A HN 0.244 nan 8.150 nan 0.000 0.458 250 L N 0.434 121.669 121.223 0.020 0.000 2.395 250 L HA 0.026 4.366 4.340 0.000 0.000 0.218 250 L C 1.594 178.451 176.870 -0.022 0.000 1.130 250 L CA 1.385 56.218 54.840 -0.011 0.000 0.826 250 L CB -1.115 40.966 42.059 0.036 0.000 0.941 250 L HN 0.525 nan 8.230 nan 0.000 0.451 251 T N -3.703 110.874 114.554 0.039 0.000 2.913 251 T HA 0.178 4.528 4.350 0.000 0.000 0.297 251 T C -1.555 173.166 174.700 0.035 0.000 1.029 251 T CA -1.494 60.628 62.100 0.038 0.000 1.104 251 T CB 1.124 70.029 68.868 0.061 0.000 0.964 251 T HN -0.087 nan 8.240 nan 0.000 0.532 252 P HA -0.091 nan 4.420 nan 0.000 0.218 252 P C 1.452 178.784 177.300 0.053 0.000 1.148 252 P CA 1.026 64.136 63.100 0.018 0.000 0.822 252 P CB 0.067 31.769 31.700 0.004 0.000 0.784 253 Q N -1.035 118.799 119.800 0.057 0.000 2.079 253 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 253 Q C 2.313 178.369 176.000 0.095 0.000 0.974 253 Q CA 1.231 57.072 55.803 0.064 0.000 0.840 253 Q CB -0.461 28.308 28.738 0.051 0.000 0.898 253 Q HN 0.084 nan 8.270 nan 0.000 0.430 254 R N 0.259 120.838 120.500 0.132 0.000 2.092 254 R HA 0.002 4.342 4.340 0.000 0.000 0.231 254 R C 2.188 178.651 176.300 0.272 0.000 1.119 254 R CA 0.991 57.207 56.100 0.193 0.000 0.970 254 R CB -0.553 29.910 30.300 0.272 0.000 0.864 254 R HN 0.364 nan 8.270 nan 0.000 0.440 255 I N 0.595 121.339 120.570 0.291 0.000 2.226 255 I HA -0.256 3.914 4.170 0.000 0.000 0.245 255 I C 2.437 178.698 176.117 0.241 0.000 1.100 255 I CA 1.360 62.856 61.300 0.326 0.000 1.374 255 I CB -0.377 37.731 38.000 0.180 0.000 1.057 255 I HN 0.080 nan 8.210 nan 0.000 0.413 256 A N 0.063 122.973 122.820 0.150 0.000 1.933 256 A HA -0.256 4.064 4.320 0.000 0.000 0.218 256 A C 2.321 179.969 177.584 0.107 0.000 1.175 256 A CA 1.822 53.928 52.037 0.115 0.000 0.628 256 A CB -0.576 18.467 19.000 0.072 0.000 0.814 256 A HN 0.499 nan 8.150 nan 0.000 0.444 257 E N -1.223 119.033 120.200 0.093 0.000 2.047 257 E HA -0.199 4.151 4.350 0.000 0.000 0.191 257 E C 1.798 178.415 176.600 0.028 0.000 0.987 257 E CA 1.282 57.708 56.400 0.043 0.000 0.799 257 E CB -0.273 29.443 29.700 0.026 0.000 0.752 257 E HN 0.592 nan 8.360 nan 0.000 0.449 258 F N 1.954 121.828 119.950 -0.127 0.000 2.095 258 F HA -0.213 4.314 4.527 0.000 0.000 0.298 258 F C 2.299 178.104 175.800 0.009 0.000 1.104 258 F CA 2.234 60.114 58.000 -0.199 0.000 1.232 258 F CB -0.223 38.496 39.000 -0.468 0.000 0.987 258 F HN 0.070 nan 8.300 nan 0.000 0.475 259 E N 0.127 120.483 120.200 0.261 0.000 2.085 259 E HA -0.231 4.119 4.350 0.000 0.000 0.194 259 E C 2.226 178.942 176.600 0.193 0.000 0.994 259 E CA 1.147 57.735 56.400 0.313 0.000 0.801 259 E CB -0.358 29.515 29.700 0.290 0.000 0.743 259 E HN 0.484 nan 8.360 nan 0.000 0.453 260 A N 0.702 123.563 122.820 0.069 0.000 1.933 260 A HA -0.131 4.189 4.320 0.000 0.000 0.218 260 A C 2.169 179.710 177.584 -0.072 0.000 1.175 260 A CA 1.093 53.128 52.037 -0.003 0.000 0.628 260 A CB -0.559 18.435 19.000 -0.009 0.000 0.814 260 A HN 0.312 nan 8.150 nan 0.000 0.444 261 L N -2.467 118.687 121.223 -0.116 0.000 2.056 261 L HA -0.167 4.173 4.340 0.000 0.000 0.207 261 L C 2.494 179.254 176.870 -0.184 0.000 1.078 261 L CA 1.481 56.221 54.840 -0.167 0.000 0.749 261 L CB -0.499 41.428 42.059 -0.221 0.000 0.901 261 L HN 0.781 nan 8.230 nan 0.000 0.433 262 W N 1.487 122.532 121.300 -0.425 0.000 2.335 262 W HA -0.227 4.433 4.660 0.000 0.000 0.311 262 W C 2.415 178.836 176.519 -0.164 0.000 1.213 262 W CA 1.502 58.633 57.345 -0.358 0.000 1.274 262 W CB -0.099 29.082 29.460 -0.464 0.000 1.148 262 W HN -0.112 nan 8.180 nan 0.000 0.498 263 K N -0.055 120.033 120.400 -0.521 0.000 2.097 263 K HA -0.227 4.094 4.320 0.000 0.000 0.205 263 K C 2.085 178.400 176.600 -0.474 0.000 1.050 263 K CA 1.777 57.592 56.287 -0.785 0.000 0.938 263 K CB -0.375 31.880 32.500 -0.407 0.000 0.718 263 K HN 0.297 nan 8.250 nan 0.000 0.442 264 E N 0.005 120.039 120.200 -0.277 0.000 2.107 264 E HA -0.129 4.221 4.350 0.000 0.000 0.191 264 E C 1.480 178.004 176.600 -0.128 0.000 0.982 264 E CA 1.254 57.554 56.400 -0.167 0.000 0.809 264 E CB 0.220 29.850 29.700 -0.117 0.000 0.756 264 E HN 0.165 nan 8.360 nan 0.000 0.459 265 T N 0.900 115.361 114.554 -0.155 0.000 2.737 265 T HA -0.169 4.181 4.350 0.000 0.000 0.265 265 T C 1.773 176.454 174.700 -0.033 0.000 1.038 265 T CA 1.495 63.560 62.100 -0.059 0.000 1.144 265 T CB -0.177 68.667 68.868 -0.041 0.000 0.866 265 T HN 0.157 nan 8.240 nan 0.000 0.434 266 K N 1.166 121.418 120.400 -0.246 0.000 2.063 266 K HA -0.071 4.249 4.320 0.000 0.000 0.208 266 K C 2.476 179.001 176.600 -0.126 0.000 1.048 266 K CA 1.300 57.455 56.287 -0.219 0.000 0.928 266 K CB -0.344 31.833 32.500 -0.538 0.000 0.713 266 K HN 0.273 nan 8.250 nan 0.000 0.442 267 A N 0.582 123.307 122.820 -0.158 0.000 1.940 267 A HA -0.172 4.148 4.320 0.000 0.000 0.219 267 A C 2.006 179.576 177.584 -0.024 0.000 1.176 267 A CA 1.413 53.391 52.037 -0.098 0.000 0.631 267 A CB -0.799 18.140 19.000 -0.102 0.000 0.814 267 A HN 0.540 nan 8.150 nan 0.000 0.446 268 F N 0.500 120.396 119.950 -0.091 0.000 2.146 268 F HA -0.129 4.398 4.527 0.000 0.000 0.298 268 F C 2.240 178.052 175.800 0.020 0.000 1.096 268 F CA 1.804 59.773 58.000 -0.051 0.000 1.275 268 F CB -0.154 38.817 39.000 -0.048 0.000 1.008 268 F HN 0.033 nan 8.300 nan 0.000 0.480 269 V N 0.481 120.512 119.914 0.195 0.000 2.287 269 V HA -0.337 3.783 4.120 0.000 0.000 0.248 269 V C 1.967 178.043 176.094 -0.030 0.000 1.053 269 V CA 2.357 64.763 62.300 0.177 0.000 1.027 269 V CB -0.679 31.268 31.823 0.207 0.000 0.646 269 V HN 0.304 nan 8.190 nan 0.000 0.447 270 D N -0.578 119.784 120.400 -0.063 0.000 2.194 270 D HA -0.080 4.560 4.640 0.000 0.000 0.204 270 D C 2.130 178.345 176.300 -0.141 0.000 0.964 270 D CA 1.036 54.976 54.000 -0.100 0.000 0.846 270 D CB -0.006 40.746 40.800 -0.081 0.000 0.962 270 D HN 0.579 nan 8.370 nan 0.000 0.490 271 E N -0.602 119.493 120.200 -0.176 0.000 2.473 271 E HA 0.078 4.428 4.350 0.000 0.000 0.204 271 E C 1.413 177.842 176.600 -0.285 0.000 0.994 271 E CA 0.015 56.301 56.400 -0.190 0.000 0.945 271 E CB 1.292 30.897 29.700 -0.160 0.000 0.990 271 E HN 0.039 nan 8.360 nan 0.000 0.493 272 V N -0.229 119.414 119.914 -0.452 0.000 3.001 272 V HA -0.069 4.051 4.120 0.000 0.000 0.228 272 V C 1.607 177.504 176.094 -0.328 0.000 1.204 272 V CA 0.341 62.249 62.300 -0.654 0.000 1.247 272 V CB -0.617 30.377 31.823 -1.382 0.000 1.093 272 V HN 0.160 nan 8.190 nan 0.000 0.504 273 Y N 1.736 121.760 120.300 -0.460 0.000 2.089 273 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 273 Y C 2.353 178.067 175.900 -0.310 0.000 1.139 273 Y CA 1.662 59.642 58.100 -0.200 0.000 1.123 273 Y CB -0.533 37.902 38.460 -0.043 0.000 0.980 273 Y HN 0.107 nan 8.280 nan 0.000 0.493 274 I N 0.897 121.224 120.570 -0.406 0.000 2.226 274 I HA -0.178 3.992 4.170 0.000 0.000 0.245 274 I C -0.416 175.519 176.117 -0.303 0.000 1.100 274 I CA 1.238 62.237 61.300 -0.502 0.000 1.374 274 I CB -2.774 34.994 38.000 -0.387 0.000 1.057 274 I HN 0.179 nan 8.210 nan 0.000 0.413 275 P HA -0.125 nan 4.420 nan 0.000 0.216 275 P C 1.165 178.422 177.300 -0.072 0.000 1.150 275 P CA 1.447 64.477 63.100 -0.116 0.000 0.837 275 P CB 0.041 31.692 31.700 -0.081 0.000 0.786 276 D N -1.035 119.352 120.400 -0.021 0.000 2.117 276 D HA -0.121 4.519 4.640 0.000 0.000 0.198 276 D C 1.843 178.125 176.300 -0.029 0.000 0.982 276 D CA 0.782 54.834 54.000 0.086 0.000 0.828 276 D CB -0.933 40.060 40.800 0.323 0.000 0.967 276 D HN 0.016 nan 8.370 nan 0.000 0.464 277 L N 0.368 121.402 121.223 -0.316 0.000 2.042 277 L HA -0.175 4.165 4.340 0.000 0.000 0.210 277 L C 1.802 178.541 176.870 -0.219 0.000 1.076 277 L CA 1.543 56.119 54.840 -0.440 0.000 0.749 277 L CB -0.554 41.056 42.059 -0.747 0.000 0.893 277 L HN -0.032 nan 8.230 nan 0.000 0.432 278 L N -1.414 119.696 121.223 -0.189 0.000 2.109 278 L HA -0.083 4.257 4.340 0.000 0.000 0.207 278 L C 2.576 179.407 176.870 -0.065 0.000 1.086 278 L CA 1.166 55.931 54.840 -0.125 0.000 0.760 278 L CB -1.299 40.688 42.059 -0.119 0.000 0.910 278 L HN 0.094 nan 8.230 nan 0.000 0.437 279 V N -1.096 118.795 119.914 -0.038 0.000 2.358 279 V HA -0.224 3.896 4.120 0.000 0.000 0.246 279 V C 2.446 178.552 176.094 0.021 0.000 1.047 279 V CA 1.267 63.567 62.300 -0.001 0.000 1.035 279 V CB 0.008 31.844 31.823 0.022 0.000 0.658 279 V HN 0.210 nan 8.190 nan 0.000 0.452 280 V N 0.126 120.054 119.914 0.024 0.000 2.427 280 V HA -0.215 3.905 4.120 0.000 0.000 0.248 280 V C 2.648 178.762 176.094 0.033 0.000 1.051 280 V CA 1.830 64.154 62.300 0.040 0.000 1.048 280 V CB -1.023 30.770 31.823 -0.050 0.000 0.666 280 V HN 0.569 nan 8.190 nan 0.000 0.456 281 A N 0.115 122.905 122.820 -0.051 0.000 1.902 281 A HA -0.124 4.196 4.320 0.000 0.000 0.217 281 A C 2.428 180.048 177.584 0.060 0.000 1.181 281 A CA 2.032 54.055 52.037 -0.024 0.000 0.623 281 A CB -0.732 18.226 19.000 -0.070 0.000 0.818 281 A HN 0.566 nan 8.150 nan 0.000 0.443 282 A N -0.270 122.568 122.820 0.030 0.000 1.933 282 A HA 0.176 4.496 4.320 0.000 0.000 0.218 282 A C 2.416 180.029 177.584 0.049 0.000 1.175 282 A CA 1.966 54.020 52.037 0.029 0.000 0.628 282 A CB -0.823 18.179 19.000 0.003 0.000 0.814 282 A HN 1.057 nan 8.150 nan 0.000 0.444 283 A N -2.346 120.507 122.820 0.055 0.000 2.067 283 A HA 0.122 4.442 4.320 0.000 0.000 0.217 283 A C 1.192 178.765 177.584 -0.019 0.000 1.156 283 A CA 0.761 52.790 52.037 -0.014 0.000 0.683 283 A CB -0.388 18.572 19.000 -0.066 0.000 0.808 283 A HN 0.548 nan 8.150 nan 0.000 0.455 284 Y N -0.556 119.873 120.300 0.216 0.000 2.781 284 Y HA 0.263 4.813 4.550 0.000 0.000 0.326 284 Y C 1.414 177.529 175.900 0.358 0.000 1.019 284 Y CA -0.422 57.905 58.100 0.379 0.000 1.372 284 Y CB 0.324 38.903 38.460 0.198 0.000 1.260 284 Y HN 0.156 nan 8.280 nan 0.000 0.546 285 K N 0.520 121.105 120.400 0.308 0.000 2.360 285 K HA -0.165 4.155 4.320 0.000 0.000 0.201 285 K C 1.292 178.002 176.600 0.184 0.000 1.046 285 K CA 1.452 57.857 56.287 0.197 0.000 0.945 285 K CB 0.076 32.632 32.500 0.092 0.000 0.750 285 K HN 0.561 nan 8.250 nan 0.000 0.464 286 D N -0.636 119.918 120.400 0.256 0.000 2.309 286 D HA -0.196 4.444 4.640 0.000 0.000 0.212 286 D C 0.949 177.172 176.300 -0.129 0.000 0.968 286 D CA 0.671 54.715 54.000 0.075 0.000 0.882 286 D CB -0.553 40.341 40.800 0.156 0.000 0.918 286 D HN 0.263 nan 8.370 nan 0.000 0.503 287 W N 1.818 123.209 121.300 0.151 0.000 3.077 287 W HA 0.061 4.721 4.660 0.000 0.000 0.245 287 W C 1.883 178.415 176.519 0.021 0.000 1.316 287 W CA 1.029 58.473 57.345 0.166 0.000 1.537 287 W CB -0.204 29.437 29.460 0.301 0.000 1.131 287 W HN 0.063 nan 8.180 nan 0.000 0.695 288 T N -3.209 111.371 114.554 0.043 0.000 3.118 288 T HA -0.100 4.250 4.350 0.000 0.000 0.260 288 T C 1.455 176.070 174.700 -0.141 0.000 1.139 288 T CA 0.732 62.824 62.100 -0.013 0.000 1.085 288 T CB 0.071 68.928 68.868 -0.017 0.000 0.934 288 T HN 0.039 nan 8.240 nan 0.000 0.518 289 Q N 0.027 119.561 119.800 -0.444 0.000 2.282 289 Q HA 0.253 4.593 4.340 0.000 0.000 0.206 289 Q C -0.790 174.848 176.000 -0.602 0.000 0.878 289 Q CA 0.258 55.710 55.803 -0.586 0.000 0.944 289 Q CB 0.402 28.627 28.738 -0.855 0.000 1.100 289 Q HN 0.664 nan 8.270 nan 0.000 0.509 290 Y N -1.057 119.201 120.300 -0.070 0.000 2.536 290 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 290 Y C 1.174 177.136 175.900 0.104 0.000 1.000 290 Y CA -1.042 57.024 58.100 -0.056 0.000 1.051 290 Y CB 1.505 39.794 38.460 -0.285 0.000 1.259 290 Y HN 0.080 nan 8.280 nan 0.000 0.468 291 G N 0.037 109.019 108.800 0.305 0.000 2.132 291 G HA2 -0.121 3.839 3.960 0.000 0.000 0.234 291 G HA3 -0.121 3.839 3.960 0.000 0.000 0.234 291 G C 0.345 175.396 174.900 0.252 0.000 0.989 291 G CA -0.143 45.132 45.100 0.292 0.000 0.676 291 G HN 1.181 nan 8.290 nan 0.000 0.522 292 G N -0.582 108.359 108.800 0.235 0.000 2.572 292 G HA2 0.777 4.737 3.960 0.000 0.000 0.261 292 G HA3 0.777 4.737 3.960 0.000 0.000 0.261 292 G C 0.314 175.366 174.900 0.253 0.000 1.197 292 G CA 0.902 46.161 45.100 0.265 0.000 0.870 292 G HN 1.459 nan 8.290 nan 0.000 0.548 293 T N -2.326 112.398 114.554 0.283 0.000 2.865 293 T HA 0.501 4.851 4.350 0.000 0.000 0.294 293 T C -0.214 174.528 174.700 0.071 0.000 1.119 293 T CA -0.717 61.469 62.100 0.144 0.000 1.007 293 T CB 2.395 71.320 68.868 0.095 0.000 1.225 293 T HN 0.236 nan 8.240 nan 0.000 0.515 294 D N 0.248 120.602 120.400 -0.078 0.000 2.338 294 D HA 0.180 4.820 4.640 0.000 0.000 0.224 294 D C 0.027 176.234 176.300 -0.154 0.000 0.967 294 D CA 0.669 54.639 54.000 -0.051 0.000 0.896 294 D CB 0.204 40.995 40.800 -0.015 0.000 1.028 294 D HN 0.485 nan 8.370 nan 0.000 0.493 295 N N -0.020 118.410 118.700 -0.450 0.000 2.265 295 N HA 0.418 5.158 4.740 0.000 0.000 0.300 295 N C -1.146 173.847 175.510 -0.862 0.000 1.148 295 N CA -0.385 52.409 53.050 -0.427 0.000 0.772 295 N CB 2.016 40.415 38.487 -0.146 0.000 1.434 295 N HN -0.131 nan 8.380 nan 0.000 0.481 296 F N 0.548 120.384 119.950 -0.190 0.000 2.569 296 F HA 0.580 5.107 4.527 0.000 0.000 0.312 296 F C -0.154 175.437 175.800 -0.348 0.000 1.109 296 F CA -0.801 57.096 58.000 -0.171 0.000 0.919 296 F CB 2.072 41.062 39.000 -0.017 0.000 1.211 296 F HN 0.223 nan 8.300 nan 0.000 0.446 297 I N 1.416 121.836 120.570 -0.251 0.000 2.647 297 I HA 0.728 4.898 4.170 0.000 0.000 0.295 297 I C -1.142 174.701 176.117 -0.456 0.000 1.078 297 I CA -0.006 61.017 61.300 -0.462 0.000 1.048 297 I CB 2.332 39.882 38.000 -0.750 0.000 1.239 297 I HN 0.645 nan 8.210 nan 0.000 0.421 298 T N 5.297 119.596 114.554 -0.424 0.000 2.932 298 T HA 0.484 4.834 4.350 0.000 0.000 0.318 298 T C -0.232 174.313 174.700 -0.259 0.000 1.265 298 T CA -0.317 61.547 62.100 -0.394 0.000 1.036 298 T CB 0.971 69.708 68.868 -0.219 0.000 1.209 298 T HN 0.472 nan 8.240 nan 0.000 0.484 299 F N 1.691 121.404 119.950 -0.395 0.000 2.704 299 F HA 0.409 4.936 4.527 0.000 0.000 0.304 299 F C 1.632 177.281 175.800 -0.251 0.000 1.094 299 F CA -0.181 57.533 58.000 -0.477 0.000 1.275 299 F CB 0.763 39.517 39.000 -0.410 0.000 1.073 299 F HN 0.944 nan 8.300 nan 0.000 0.586 300 G N 2.029 110.856 108.800 0.044 0.000 2.755 300 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 300 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 300 G C -1.282 173.681 174.900 0.106 0.000 1.427 300 G CA -0.685 44.478 45.100 0.105 0.000 0.873 300 G HN 0.249 nan 8.290 nan 0.000 0.580 301 E N -0.928 119.368 120.200 0.160 0.000 2.407 301 E HA 0.699 5.049 4.350 0.000 0.000 0.279 301 E C -0.258 176.356 176.600 0.022 0.000 1.012 301 E CA -0.538 55.819 56.400 -0.072 0.000 0.800 301 E CB 0.693 30.217 29.700 -0.294 0.000 1.276 301 E HN 1.672 nan 8.360 nan 0.000 0.452 302 F N 0.380 120.450 119.950 0.200 0.000 2.561 302 F HA -0.131 4.396 4.527 0.000 0.000 0.427 302 F C -2.134 173.756 175.800 0.151 0.000 1.139 302 F CA 0.136 58.249 58.000 0.188 0.000 1.360 302 F CB -1.003 38.154 39.000 0.261 0.000 1.972 302 F HN 0.226 nan 8.300 nan 0.000 0.767 303 P HA 0.112 nan 4.420 nan 0.000 0.274 303 P C 0.292 177.642 177.300 0.083 0.000 1.231 303 P CA -0.272 62.895 63.100 0.111 0.000 0.790 303 P CB 1.394 33.120 31.700 0.044 0.000 0.951 304 K N 0.373 120.818 120.400 0.075 0.000 2.284 304 K HA 0.052 4.372 4.320 0.000 0.000 0.198 304 K C 0.238 176.849 176.600 0.018 0.000 1.048 304 K CA 0.943 57.244 56.287 0.024 0.000 0.987 304 K CB 0.138 32.673 32.500 0.059 0.000 0.800 304 K HN 0.520 nan 8.250 nan 0.000 0.486 305 D N 0.787 121.220 120.400 0.055 0.000 2.549 305 D HA 0.079 4.719 4.640 0.000 0.000 0.251 305 D C 0.470 176.826 176.300 0.095 0.000 1.153 305 D CA -0.091 53.965 54.000 0.094 0.000 0.861 305 D CB 1.345 42.213 40.800 0.114 0.000 1.207 305 D HN -0.182 nan 8.370 nan 0.000 0.543 306 E N 2.527 122.787 120.200 0.100 0.000 2.333 306 E HA -0.161 4.189 4.350 0.000 0.000 0.198 306 E C 0.358 176.881 176.600 -0.129 0.000 1.007 306 E CA 0.859 57.242 56.400 -0.027 0.000 0.845 306 E CB 0.190 29.833 29.700 -0.094 0.000 0.766 306 E HN 0.615 nan 8.360 nan 0.000 0.507 307 Y N -0.261 120.027 120.300 -0.020 0.000 2.467 307 Y HA 0.151 4.701 4.550 0.000 0.000 0.250 307 Y C 0.226 176.147 175.900 0.035 0.000 1.155 307 Y CA -0.369 57.732 58.100 0.001 0.000 1.249 307 Y CB 0.863 39.338 38.460 0.025 0.000 1.146 307 Y HN -0.191 nan 8.280 nan 0.000 0.524 308 D N 0.057 120.538 120.400 0.136 0.000 2.421 308 D HA 0.231 4.871 4.640 0.000 0.000 0.254 308 D C 0.618 176.949 176.300 0.051 0.000 1.238 308 D CA -0.117 53.940 54.000 0.095 0.000 0.919 308 D CB 0.867 41.727 40.800 0.100 0.000 1.152 308 D HN 0.110 nan 8.370 nan 0.000 0.552 309 L N 2.734 123.968 121.223 0.019 0.000 2.187 309 L HA -0.107 4.233 4.340 0.000 0.000 0.213 309 L C 1.452 178.337 176.870 0.025 0.000 1.100 309 L CA 0.908 55.745 54.840 -0.004 0.000 0.765 309 L CB -0.264 41.754 42.059 -0.069 0.000 0.904 309 L HN 0.373 nan 8.230 nan 0.000 0.437 310 N N -0.807 117.914 118.700 0.034 0.000 2.521 310 N HA -0.099 4.641 4.740 0.000 0.000 0.188 310 N C 1.669 177.206 175.510 0.045 0.000 1.146 310 N CA 0.668 53.742 53.050 0.039 0.000 0.893 310 N CB 0.162 38.671 38.487 0.037 0.000 0.975 310 N HN 0.250 nan 8.380 nan 0.000 0.451 311 S N -0.106 115.627 115.700 0.055 0.000 2.593 311 S HA 0.138 4.608 4.470 0.000 0.000 0.217 311 S C 0.657 175.310 174.600 0.088 0.000 0.966 311 S CA -0.345 57.895 58.200 0.066 0.000 0.914 311 S CB 0.202 63.444 63.200 0.071 0.000 0.776 311 S HN 0.113 nan 8.310 nan 0.000 0.523 312 R N -0.004 120.551 120.500 0.091 0.000 2.531 312 R HA 0.343 4.683 4.340 0.000 0.000 0.273 312 R C 0.728 177.114 176.300 0.144 0.000 1.070 312 R CA -0.338 55.846 56.100 0.140 0.000 1.112 312 R CB 0.250 30.623 30.300 0.121 0.000 1.049 312 R HN 0.301 nan 8.270 nan 0.000 0.508 313 F N 1.707 121.652 119.950 -0.008 0.000 2.171 313 F HA -0.043 4.484 4.527 0.000 0.000 0.300 313 F C -0.042 175.622 175.800 -0.227 0.000 1.090 313 F CA 1.179 59.021 58.000 -0.263 0.000 1.293 313 F CB 0.206 38.816 39.000 -0.651 0.000 1.013 313 F HN 0.256 nan 8.300 nan 0.000 0.486 314 F N 1.626 121.638 119.950 0.103 0.000 2.421 314 F HA 0.418 4.945 4.527 0.000 0.000 0.337 314 F C 0.224 176.025 175.800 0.003 0.000 1.105 314 F CA -1.037 56.942 58.000 -0.034 0.000 1.049 314 F CB 0.908 39.897 39.000 -0.019 0.000 1.139 314 F HN -0.362 nan 8.300 nan 0.000 0.479 315 K N 4.160 124.659 120.400 0.164 0.000 2.098 315 K HA 0.437 4.757 4.320 0.000 0.000 0.258 315 K C -2.456 174.177 176.600 0.055 0.000 0.973 315 K CA -1.775 54.565 56.287 0.087 0.000 0.898 315 K CB 1.063 33.597 32.500 0.056 0.000 1.057 315 K HN 0.274 nan 8.250 nan 0.000 0.447 316 P HA 0.185 nan 4.420 nan 0.000 0.274 316 P C -0.422 176.872 177.300 -0.010 0.000 1.256 316 P CA -0.236 62.847 63.100 -0.028 0.000 0.795 316 P CB 0.902 32.578 31.700 -0.040 0.000 1.038 317 G N -1.447 107.321 108.800 -0.054 0.000 2.368 317 G HA2 0.463 4.424 3.960 0.000 0.000 0.293 317 G HA3 0.463 4.424 3.960 0.000 0.000 0.293 317 G C -2.138 172.677 174.900 -0.141 0.000 1.467 317 G CA -0.449 44.627 45.100 -0.040 0.000 0.804 317 G HN 0.371 nan 8.290 nan 0.000 0.535 318 V N -0.163 119.648 119.914 -0.172 0.000 2.638 318 V HA 0.751 4.871 4.120 0.000 0.000 0.306 318 V C -0.478 175.372 176.094 -0.406 0.000 1.052 318 V CA -0.723 61.352 62.300 -0.375 0.000 0.885 318 V CB 1.744 33.279 31.823 -0.480 0.000 0.999 318 V HN 0.761 nan 8.190 nan 0.000 0.424 319 V N 4.757 124.364 119.914 -0.511 0.000 2.638 319 V HA 0.601 4.721 4.120 0.000 0.000 0.306 319 V C -1.076 174.707 176.094 -0.519 0.000 1.052 319 V CA -0.537 61.471 62.300 -0.487 0.000 0.885 319 V CB 1.941 33.343 31.823 -0.702 0.000 0.999 319 V HN 0.686 nan 8.190 nan 0.000 0.424 320 F N 3.641 123.540 119.950 -0.085 0.000 2.480 320 F HA 0.645 5.172 4.527 0.000 0.000 0.329 320 F C 0.680 176.452 175.800 -0.046 0.000 1.091 320 F CA -1.126 56.854 58.000 -0.033 0.000 0.972 320 F CB 1.610 40.613 39.000 0.006 0.000 1.150 320 F HN 0.350 nan 8.300 nan 0.000 0.467 321 K N 2.235 122.734 120.400 0.164 0.000 3.077 321 K HA -0.279 4.041 4.320 0.000 0.000 0.264 321 K C 0.324 176.945 176.600 0.036 0.000 1.008 321 K CA 0.793 57.128 56.287 0.080 0.000 0.740 321 K CB -1.442 31.102 32.500 0.074 0.000 1.273 321 K HN 0.808 nan 8.250 nan 0.000 0.477 322 R N -1.650 118.889 120.500 0.064 0.000 3.863 322 R HA -0.218 4.122 4.340 0.000 0.000 0.313 322 R C -0.249 176.088 176.300 0.061 0.000 1.202 322 R CA 1.191 57.350 56.100 0.098 0.000 0.852 322 R CB -1.334 28.849 30.300 -0.195 0.000 1.292 322 R HN 0.398 nan 8.270 nan 0.000 0.519 323 D N 0.151 120.503 120.400 -0.079 0.000 2.558 323 D HA 0.091 4.732 4.640 0.000 0.000 0.221 323 D C 0.398 176.640 176.300 -0.097 0.000 1.143 323 D CA -0.206 53.785 54.000 -0.015 0.000 1.010 323 D CB -0.220 40.594 40.800 0.024 0.000 1.068 323 D HN 0.138 nan 8.370 nan 0.000 0.511 324 F N 1.179 121.180 119.950 0.084 0.000 2.748 324 F HA 0.050 4.577 4.527 0.000 0.000 0.299 324 F C 1.948 177.788 175.800 0.066 0.000 1.154 324 F CA 0.359 58.401 58.000 0.069 0.000 1.446 324 F CB 0.280 39.317 39.000 0.062 0.000 1.112 324 F HN 0.113 nan 8.300 nan 0.000 0.584 325 K N -0.360 120.152 120.400 0.187 0.000 2.366 325 K HA 0.015 4.335 4.320 0.000 0.000 0.198 325 K C 0.133 176.787 176.600 0.091 0.000 1.044 325 K CA 0.602 56.968 56.287 0.131 0.000 0.973 325 K CB -0.128 32.436 32.500 0.107 0.000 0.767 325 K HN -0.004 nan 8.250 nan 0.000 0.475 326 N N 1.056 119.797 118.700 0.068 0.000 2.886 326 N HA 0.188 4.928 4.740 0.000 0.000 0.285 326 N C -0.821 174.712 175.510 0.039 0.000 1.706 326 N CA -0.176 52.909 53.050 0.058 0.000 0.904 326 N CB 0.570 39.096 38.487 0.065 0.000 1.224 326 N HN 0.063 nan 8.380 nan 0.000 0.488 327 I N 1.128 121.718 120.570 0.034 0.000 2.648 327 I HA -0.021 4.149 4.170 0.000 0.000 0.284 327 I C 0.706 176.848 176.117 0.041 0.000 1.153 327 I CA 0.241 61.544 61.300 0.005 0.000 1.426 327 I CB 0.478 38.499 38.000 0.034 0.000 1.381 327 I HN -0.175 nan 8.210 nan 0.000 0.571 328 K N 7.062 127.487 120.400 0.042 0.000 2.123 328 K HA 0.494 4.814 4.320 0.000 0.000 0.259 328 K C -2.395 174.262 176.600 0.095 0.000 0.960 328 K CA -1.986 54.367 56.287 0.109 0.000 0.872 328 K CB 0.813 33.446 32.500 0.222 0.000 1.079 328 K HN 0.208 nan 8.250 nan 0.000 0.440 329 P HA 0.044 nan 4.420 nan 0.000 0.269 329 P C -0.444 176.965 177.300 0.180 0.000 1.215 329 P CA -0.309 62.862 63.100 0.119 0.000 0.780 329 P CB 0.248 32.004 31.700 0.094 0.000 0.898 330 F N 2.454 122.405 119.950 0.002 0.000 2.444 330 F HA 0.267 4.794 4.527 0.000 0.000 0.360 330 F C -0.085 175.774 175.800 0.098 0.000 1.106 330 F CA -0.816 57.187 58.000 0.004 0.000 1.170 330 F CB 0.002 38.930 39.000 -0.120 0.000 1.113 330 F HN 0.099 nan 8.300 nan 0.000 0.521 331 D N 6.178 126.444 120.400 -0.223 0.000 2.427 331 D HA 0.130 4.770 4.640 0.000 0.000 0.226 331 D C 0.776 176.794 176.300 -0.470 0.000 1.076 331 D CA -0.468 53.355 54.000 -0.295 0.000 0.849 331 D CB 1.157 41.953 40.800 -0.008 0.000 1.052 331 D HN 0.755 nan 8.370 nan 0.000 0.515 332 K N 3.093 123.094 120.400 -0.666 0.000 2.362 332 K HA -0.084 4.236 4.320 0.000 0.000 0.200 332 K C 1.045 177.789 176.600 0.240 0.000 1.046 332 K CA 0.707 56.869 56.287 -0.208 0.000 0.952 332 K CB 0.003 32.568 32.500 0.108 0.000 0.753 332 K HN 0.294 nan 8.250 nan 0.000 0.466 333 M N 1.001 120.649 119.600 0.080 0.000 2.595 333 M HA 0.038 4.518 4.480 0.000 0.000 0.248 333 M C 0.951 177.284 176.300 0.054 0.000 1.119 333 M CA 0.960 56.277 55.300 0.028 0.000 1.079 333 M CB -0.083 32.477 32.600 -0.066 0.000 1.472 333 M HN 0.186 nan 8.290 nan 0.000 0.501 334 Q N 0.290 120.094 119.800 0.007 0.000 2.246 334 Q HA 0.330 4.670 4.340 0.000 0.000 0.202 334 Q C 0.157 176.133 176.000 -0.039 0.000 0.883 334 Q CA 0.084 55.790 55.803 -0.161 0.000 0.952 334 Q CB 0.516 28.900 28.738 -0.590 0.000 1.078 334 Q HN 0.478 nan 8.270 nan 0.000 0.493 335 I N 1.694 122.409 120.570 0.241 0.000 2.371 335 I HA 0.106 4.276 4.170 0.000 0.000 0.290 335 I C 0.271 176.425 176.117 0.061 0.000 1.028 335 I CA 0.183 61.664 61.300 0.301 0.000 1.345 335 I CB 0.740 38.962 38.000 0.371 0.000 1.407 335 I HN -0.137 nan 8.210 nan 0.000 0.501 336 E N 5.846 126.067 120.200 0.035 0.000 2.293 336 E HA 0.392 4.742 4.350 0.000 0.000 0.270 336 E C -1.253 175.277 176.600 -0.117 0.000 0.879 336 E CA -0.836 55.511 56.400 -0.088 0.000 0.756 336 E CB 2.422 32.076 29.700 -0.076 0.000 1.208 336 E HN 0.500 nan 8.360 nan 0.000 0.428 337 E N 2.101 122.173 120.200 -0.215 0.000 2.113 337 E HA 0.229 4.579 4.350 0.000 0.000 0.273 337 E C -0.651 175.839 176.600 -0.184 0.000 0.924 337 E CA -0.416 55.872 56.400 -0.187 0.000 0.764 337 E CB 1.118 30.674 29.700 -0.239 0.000 1.104 337 E HN 0.344 nan 8.360 nan 0.000 0.406 338 H N 1.161 120.150 119.070 -0.134 0.000 2.551 338 H HA 0.129 4.685 4.556 0.000 0.000 0.358 338 H C 0.884 176.156 175.328 -0.092 0.000 1.151 338 H CA -0.143 55.849 56.048 -0.094 0.000 1.374 338 H CB 1.793 31.520 29.762 -0.057 0.000 1.473 338 H HN 0.387 nan 8.280 nan 0.000 0.574 339 V N 0.536 120.461 119.914 0.018 0.000 3.398 339 V HA 0.118 4.238 4.120 0.000 0.000 0.298 339 V C 1.912 177.988 176.094 -0.031 0.000 1.496 339 V CA -0.186 62.127 62.300 0.022 0.000 1.044 339 V CB 0.387 32.235 31.823 0.042 0.000 0.880 339 V HN 0.450 nan 8.190 nan 0.000 0.443 340 R N 1.154 121.617 120.500 -0.062 0.000 2.127 340 R HA -0.101 4.239 4.340 0.000 0.000 0.238 340 R C 1.722 177.785 176.300 -0.396 0.000 1.134 340 R CA 2.155 58.121 56.100 -0.223 0.000 0.975 340 R CB -0.674 29.462 30.300 -0.273 0.000 0.865 340 R HN 0.706 nan 8.270 nan 0.000 0.447 341 H N -0.941 118.046 119.070 -0.138 0.000 2.505 341 H HA 0.400 4.956 4.556 0.000 0.000 0.286 341 H C -0.318 174.669 175.328 -0.569 0.000 1.072 341 H CA -0.036 55.844 56.048 -0.280 0.000 1.141 341 H CB 0.528 30.151 29.762 -0.232 0.000 1.550 341 H HN 0.067 nan 8.280 nan 0.000 0.547 342 S N -0.370 115.118 115.700 -0.353 0.000 2.648 342 S HA 0.174 4.644 4.470 0.000 0.000 0.305 342 S C -0.096 174.222 174.600 -0.470 0.000 1.094 342 S CA -0.784 57.144 58.200 -0.453 0.000 0.983 342 S CB 1.591 64.784 63.200 -0.012 0.000 1.101 342 S HN 0.313 nan 8.310 nan 0.000 0.514 343 W N 2.662 123.589 121.300 -0.621 0.000 1.564 343 W HA 0.368 5.028 4.660 0.000 0.000 0.448 343 W C -0.969 174.999 176.519 -0.918 0.000 0.601 343 W CA -0.646 56.178 57.345 -0.868 0.000 2.326 343 W CB -1.400 27.163 29.460 -1.495 0.000 1.355 343 W HN 0.549 nan 8.180 nan 0.000 0.382 344 Y N -0.760 119.541 120.300 0.002 0.000 2.605 344 Y HA 0.243 4.793 4.550 0.000 0.000 0.343 344 Y C 0.654 176.552 175.900 -0.003 0.000 1.036 344 Y CA -1.470 56.643 58.100 0.022 0.000 1.065 344 Y CB 1.209 39.677 38.460 0.014 0.000 1.288 344 Y HN -0.096 nan 8.280 nan 0.000 0.481 345 E N 1.148 121.455 120.200 0.177 0.000 2.384 345 E HA 0.356 4.706 4.350 0.000 0.000 0.266 345 E C 0.465 177.097 176.600 0.053 0.000 1.012 345 E CA 0.892 57.342 56.400 0.083 0.000 0.901 345 E CB 0.457 30.201 29.700 0.073 0.000 0.967 345 E HN 0.863 nan 8.360 nan 0.000 0.435 346 G N 2.214 111.025 108.800 0.017 0.000 2.593 346 G HA2 -0.140 3.820 3.960 0.000 0.000 0.237 346 G HA3 -0.140 3.820 3.960 0.000 0.000 0.237 346 G C 0.180 175.066 174.900 -0.023 0.000 1.312 346 G CA -0.150 44.947 45.100 -0.005 0.000 0.896 346 G HN 0.789 nan 8.290 nan 0.000 0.574 347 A N -0.803 121.995 122.820 -0.036 0.000 2.704 347 A HA 0.627 4.947 4.320 0.000 0.000 0.260 347 A C 0.380 177.927 177.584 -0.062 0.000 1.144 347 A CA 1.289 53.295 52.037 -0.052 0.000 0.985 347 A CB 0.294 19.262 19.000 -0.055 0.000 1.256 347 A HN 0.874 nan 8.150 nan 0.000 0.598 348 E N 1.278 121.434 120.200 -0.072 0.000 2.167 348 E HA 0.584 4.934 4.350 0.000 0.000 0.284 348 E C 0.221 176.713 176.600 -0.180 0.000 1.016 348 E CA -0.334 56.002 56.400 -0.107 0.000 0.817 348 E CB 1.042 30.695 29.700 -0.077 0.000 1.080 348 E HN 0.429 nan 8.360 nan 0.000 0.397 349 A N 5.139 127.772 122.820 -0.311 0.000 2.407 349 A HA 0.395 4.715 4.320 0.000 0.000 0.248 349 A C -0.282 177.136 177.584 -0.276 0.000 1.082 349 A CA -0.287 51.465 52.037 -0.476 0.000 0.785 349 A CB 0.532 18.902 19.000 -1.051 0.000 1.020 349 A HN 0.608 nan 8.150 nan 0.000 0.489 350 R N 0.832 121.188 120.500 -0.240 0.000 2.621 350 R HA 0.254 4.594 4.340 0.000 0.000 0.284 350 R C -0.626 175.568 176.300 -0.177 0.000 0.998 350 R CA -0.680 55.325 56.100 -0.160 0.000 0.895 350 R CB 1.239 31.456 30.300 -0.138 0.000 1.195 350 R HN 0.974 nan 8.270 nan 0.000 0.450 351 H N 4.691 123.642 119.070 -0.198 0.000 2.897 351 H HA 0.042 4.598 4.556 0.000 0.000 0.347 351 H C -1.407 173.701 175.328 -0.366 0.000 1.068 351 H CA -0.824 55.059 56.048 -0.275 0.000 1.426 351 H CB 1.345 30.995 29.762 -0.187 0.000 1.410 351 H HN 0.178 nan 8.280 nan 0.000 0.597 352 P HA -0.131 nan 4.420 nan 0.000 0.222 352 P C 1.262 178.297 177.300 -0.441 0.000 1.147 352 P CA 0.884 63.421 63.100 -0.938 0.000 0.790 352 P CB -0.019 30.660 31.700 -1.703 0.000 0.780 353 W N 0.842 121.998 121.300 -0.239 0.000 2.825 353 W HA 0.066 4.726 4.660 0.000 0.000 0.243 353 W C 0.955 177.481 176.519 0.012 0.000 1.293 353 W CA 0.820 58.190 57.345 0.042 0.000 1.403 353 W CB -0.479 29.106 29.460 0.209 0.000 1.134 353 W HN 0.089 nan 8.180 nan 0.000 0.666 354 K N -0.965 119.541 120.400 0.176 0.000 2.646 354 K HA 0.277 4.597 4.320 0.000 0.000 0.206 354 K C 0.832 177.431 176.600 -0.003 0.000 1.069 354 K CA -0.230 56.103 56.287 0.077 0.000 1.067 354 K CB 0.711 33.252 32.500 0.068 0.000 0.807 354 K HN -0.166 nan 8.250 nan 0.000 0.482 355 G N 0.910 109.687 108.800 -0.039 0.000 2.606 355 G HA2 0.178 4.138 3.960 0.000 0.000 0.252 355 G HA3 0.178 4.138 3.960 0.000 0.000 0.252 355 G C -0.575 174.296 174.900 -0.048 0.000 1.206 355 G CA -0.144 44.901 45.100 -0.092 0.000 0.861 355 G HN 0.160 nan 8.290 nan 0.000 0.561 356 Q N -0.746 119.010 119.800 -0.074 0.000 2.331 356 Q HA 0.469 4.809 4.340 0.000 0.000 0.272 356 Q C -1.342 174.613 176.000 -0.075 0.000 1.062 356 Q CA -0.582 55.195 55.803 -0.043 0.000 0.806 356 Q CB 2.661 31.377 28.738 -0.036 0.000 1.312 356 Q HN 0.432 nan 8.270 nan 0.000 0.431 357 T N 2.781 117.336 114.554 0.002 0.000 3.068 357 T HA 0.269 4.619 4.350 0.000 0.000 0.364 357 T C -0.820 173.992 174.700 0.187 0.000 1.161 357 T CA -0.458 61.663 62.100 0.036 0.000 1.155 357 T CB 0.380 69.323 68.868 0.126 0.000 1.060 357 T HN 0.409 nan 8.240 nan 0.000 0.513 358 Q N 3.228 123.177 119.800 0.249 0.000 2.700 358 Q HA 0.268 4.608 4.340 0.000 0.000 0.249 358 Q C -2.664 173.519 176.000 0.306 0.000 1.033 358 Q CA -2.153 53.789 55.803 0.231 0.000 0.804 358 Q CB 1.569 30.394 28.738 0.144 0.000 1.164 358 Q HN 0.313 nan 8.270 nan 0.000 0.500 359 P HA -0.029 nan 4.420 nan 0.000 0.265 359 P C -0.725 176.607 177.300 0.053 0.000 1.193 359 P CA 0.136 63.245 63.100 0.015 0.000 0.765 359 P CB 0.609 32.149 31.700 -0.267 0.000 0.823 360 K N 3.126 123.533 120.400 0.012 0.000 2.731 360 K HA 0.217 4.537 4.320 0.000 0.000 0.257 360 K C -1.722 174.853 176.600 -0.041 0.000 1.032 360 K CA -0.659 55.639 56.287 0.018 0.000 0.983 360 K CB 0.575 33.088 32.500 0.021 0.000 1.248 360 K HN 0.247 nan 8.250 nan 0.000 0.484 361 Y N 2.610 122.776 120.300 -0.223 0.000 2.304 361 Y HA 0.180 4.730 4.550 0.000 0.000 0.328 361 Y C 0.835 176.480 175.900 -0.425 0.000 1.123 361 Y CA 0.570 58.323 58.100 -0.578 0.000 1.218 361 Y CB 1.514 39.676 38.460 -0.496 0.000 1.207 361 Y HN 0.637 nan 8.280 nan 0.000 0.495 362 T N 0.584 114.528 114.554 -1.017 0.000 3.170 362 T HA 0.259 4.609 4.350 0.000 0.000 0.288 362 T C -0.300 173.984 174.700 -0.694 0.000 0.992 362 T CA 0.066 61.849 62.100 -0.530 0.000 0.909 362 T CB -0.274 68.514 68.868 -0.134 0.000 1.133 362 T HN 0.719 nan 8.240 nan 0.000 0.530 363 D N 0.439 119.836 120.400 -1.672 0.000 10.579 363 D HA -0.170 4.470 4.640 0.000 0.000 0.361 363 D C -0.477 175.674 176.300 -0.250 0.000 3.052 363 D CA 0.212 53.598 54.000 -1.024 0.000 2.480 363 D CB -0.466 40.106 40.800 -0.380 0.000 1.162 363 D HN 0.427 nan 8.370 nan 0.000 0.997 364 L N 3.047 124.262 121.223 -0.014 0.000 2.500 364 L HA 0.046 4.386 4.340 0.000 0.000 0.272 364 L C 1.253 178.135 176.870 0.021 0.000 1.149 364 L CA 0.128 55.022 54.840 0.091 0.000 0.897 364 L CB -0.066 42.042 42.059 0.082 0.000 1.178 364 L HN 0.477 nan 8.230 nan 0.000 0.473 365 H N 0.181 119.307 119.070 0.094 0.000 3.211 365 H HA -0.137 4.419 4.556 0.000 0.000 0.240 365 H C 0.941 176.278 175.328 0.016 0.000 1.148 365 H CA 0.654 56.706 56.048 0.007 0.000 1.160 365 H CB -1.370 28.323 29.762 -0.116 0.000 1.232 365 H HN 0.806 nan 8.280 nan 0.000 0.321 366 G N 1.050 109.902 108.800 0.086 0.000 2.343 366 G HA2 0.246 4.206 3.960 0.000 0.000 0.254 366 G HA3 0.246 4.206 3.960 0.000 0.000 0.254 366 G C 0.362 175.284 174.900 0.036 0.000 1.277 366 G CA 0.740 45.858 45.100 0.030 0.000 0.909 366 G HN 0.387 nan 8.290 nan 0.000 0.502 367 D N 1.322 121.738 120.400 0.027 0.000 2.751 367 D HA -0.220 4.420 4.640 0.000 0.000 0.233 367 D C 0.790 177.116 176.300 0.044 0.000 1.149 367 D CA 1.628 55.639 54.000 0.020 0.000 0.682 367 D CB -0.867 39.929 40.800 -0.007 0.000 1.068 367 D HN 0.701 nan 8.370 nan 0.000 0.429 368 D N -1.530 118.936 120.400 0.110 0.000 2.981 368 D HA -0.239 4.401 4.640 0.000 0.000 0.223 368 D C -0.543 175.912 176.300 0.258 0.000 1.151 368 D CA 1.088 55.227 54.000 0.232 0.000 0.827 368 D CB -0.696 40.258 40.800 0.257 0.000 1.101 368 D HN 0.671 nan 8.370 nan 0.000 0.426 369 R N -0.069 120.459 120.500 0.046 0.000 2.514 369 R HA 0.558 4.898 4.340 0.000 0.000 0.301 369 R C 0.372 176.365 176.300 -0.512 0.000 0.962 369 R CA -0.679 55.248 56.100 -0.288 0.000 0.882 369 R CB 1.108 31.183 30.300 -0.375 0.000 1.143 369 R HN 0.275 nan 8.270 nan 0.000 0.452 370 Y N -1.871 117.815 120.300 -1.023 0.000 2.954 370 Y HA 0.478 5.029 4.550 0.000 0.000 0.267 370 Y C -0.528 174.519 175.900 -1.422 0.000 1.093 370 Y CA -0.693 56.750 58.100 -1.095 0.000 1.257 370 Y CB 0.690 38.678 38.460 -0.787 0.000 1.317 370 Y HN 0.397 nan 8.280 nan 0.000 0.587 371 S N -0.684 113.796 115.700 -2.032 0.000 2.550 371 S HA 0.286 4.756 4.470 0.000 0.000 0.270 371 S C -1.085 173.019 174.600 -0.827 0.000 1.145 371 S CA -0.658 56.853 58.200 -1.149 0.000 0.852 371 S CB 0.382 63.227 63.200 -0.592 0.000 1.119 371 S HN 0.404 nan 8.310 nan 0.000 0.465 372 W N 2.393 123.707 121.300 0.023 0.000 3.047 372 W HA 0.301 4.961 4.660 0.000 0.000 0.250 372 W C 0.988 177.639 176.519 0.219 0.000 1.314 372 W CA -0.331 57.132 57.345 0.197 0.000 1.540 372 W CB 0.179 29.857 29.460 0.362 0.000 1.127 372 W HN 0.283 nan 8.180 nan 0.000 0.679 373 M N 1.315 121.069 119.600 0.256 0.000 2.235 373 M HA 0.125 4.605 4.480 0.000 0.000 0.351 373 M C 0.641 177.025 176.300 0.140 0.000 1.178 373 M CA 0.196 55.608 55.300 0.187 0.000 1.143 373 M CB 0.878 33.528 32.600 0.083 0.000 1.530 373 M HN -0.211 nan 8.290 nan 0.000 0.461 374 K N 1.231 121.689 120.400 0.096 0.000 2.149 374 K HA 0.434 4.754 4.320 0.000 0.000 0.245 374 K C -0.264 176.301 176.600 -0.058 0.000 1.024 374 K CA -0.377 55.900 56.287 -0.015 0.000 0.899 374 K CB 0.487 32.910 32.500 -0.127 0.000 1.038 374 K HN 0.739 nan 8.250 nan 0.000 0.496 375 A N 2.690 125.476 122.820 -0.058 0.000 2.508 375 A HA 0.363 4.683 4.320 0.000 0.000 0.336 375 A C -2.507 175.014 177.584 -0.105 0.000 1.360 375 A CA -1.755 50.240 52.037 -0.071 0.000 0.841 375 A CB 0.252 19.231 19.000 -0.035 0.000 1.136 375 A HN 0.305 nan 8.150 nan 0.000 0.489 376 P HA 0.355 nan 4.420 nan 0.000 0.276 376 P C -0.522 176.598 177.300 -0.301 0.000 1.230 376 P CA -0.042 62.707 63.100 -0.586 0.000 0.776 376 P CB 0.730 31.499 31.700 -1.551 0.000 0.888 377 R N 2.302 122.796 120.500 -0.010 0.000 2.744 377 R HA 0.422 4.762 4.340 0.000 0.000 0.279 377 R C -1.336 175.273 176.300 0.515 0.000 0.977 377 R CA -0.812 55.461 56.100 0.289 0.000 0.906 377 R CB 1.802 32.197 30.300 0.159 0.000 1.197 377 R HN 0.513 nan 8.270 nan 0.000 0.463 378 Y N 2.587 123.203 120.300 0.527 0.000 2.328 378 Y HA 0.214 4.764 4.550 0.000 0.000 0.333 378 Y C 0.654 176.793 175.900 0.398 0.000 0.958 378 Y CA -0.271 58.129 58.100 0.500 0.000 1.167 378 Y CB 0.946 39.678 38.460 0.453 0.000 1.151 378 Y HN 0.753 nan 8.280 nan 0.000 0.470 379 M N 5.420 124.939 119.600 -0.136 0.000 2.503 379 M HA -0.312 4.168 4.480 0.000 0.000 0.199 379 M C 1.090 177.440 176.300 0.082 0.000 0.466 379 M CA 1.439 56.716 55.300 -0.039 0.000 0.510 379 M CB -1.759 30.841 32.600 -0.001 0.000 1.858 379 M HN 1.186 nan 8.290 nan 0.000 0.799 380 G N -1.185 107.696 108.800 0.135 0.000 2.179 380 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 380 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 380 G C -0.119 174.860 174.900 0.132 0.000 0.977 380 G CA 0.599 45.772 45.100 0.121 0.000 0.641 380 G HN 0.540 nan 8.290 nan 0.000 0.533 381 E N 0.998 121.348 120.200 0.251 0.000 2.202 381 E HA 0.473 4.823 4.350 0.000 0.000 0.272 381 E C -2.499 174.264 176.600 0.271 0.000 0.951 381 E CA -2.007 54.544 56.400 0.252 0.000 0.813 381 E CB 2.093 32.035 29.700 0.402 0.000 1.151 381 E HN 0.195 nan 8.360 nan 0.000 0.398 382 P HA 0.214 nan 4.420 nan 0.000 0.281 382 P C -0.631 176.754 177.300 0.142 0.000 1.252 382 P CA -0.237 62.963 63.100 0.166 0.000 0.778 382 P CB 0.601 32.340 31.700 0.065 0.000 0.895 383 M N 1.623 121.340 119.600 0.196 0.000 2.253 383 M HA 0.346 4.826 4.480 0.000 0.000 0.314 383 M C 0.259 176.532 176.300 -0.046 0.000 1.019 383 M CA -0.942 54.349 55.300 -0.015 0.000 0.932 383 M CB 1.526 34.039 32.600 -0.145 0.000 1.606 383 M HN 0.416 nan 8.290 nan 0.000 0.430 384 E N 1.498 121.591 120.200 -0.178 0.000 2.384 384 E HA 0.285 4.635 4.350 0.000 0.000 0.266 384 E C -0.834 175.730 176.600 -0.059 0.000 1.012 384 E CA 0.286 56.651 56.400 -0.059 0.000 0.901 384 E CB 0.992 30.673 29.700 -0.032 0.000 0.967 384 E HN 0.680 nan 8.360 nan 0.000 0.435 385 T N 2.065 116.611 114.554 -0.013 0.000 2.887 385 T HA 0.753 5.103 4.350 0.000 0.000 0.292 385 T C -0.328 174.379 174.700 0.012 0.000 1.087 385 T CA 0.420 62.456 62.100 -0.107 0.000 1.009 385 T CB 1.364 70.015 68.868 -0.362 0.000 1.203 385 T HN 0.914 nan 8.240 nan 0.000 0.518 386 G N 2.112 110.886 108.800 -0.043 0.000 2.362 386 G HA2 -0.025 3.935 3.960 0.000 0.000 0.517 386 G HA3 -0.025 3.935 3.960 0.000 0.000 0.517 386 G C -2.467 172.434 174.900 0.003 0.000 1.256 386 G CA -0.150 44.957 45.100 0.011 0.000 1.027 386 G HN 0.575 nan 8.290 nan 0.000 0.491 387 P HA -0.025 nan 4.420 nan 0.000 0.215 387 P C 2.284 179.531 177.300 -0.088 0.000 1.153 387 P CA 1.467 64.549 63.100 -0.030 0.000 0.853 387 P CB 0.071 31.733 31.700 -0.064 0.000 0.788 388 L N -0.408 120.782 121.223 -0.055 0.000 2.046 388 L HA -0.112 4.228 4.340 0.000 0.000 0.208 388 L C 2.223 179.022 176.870 -0.118 0.000 1.077 388 L CA 2.067 56.849 54.840 -0.098 0.000 0.747 388 L CB -1.543 40.512 42.059 -0.006 0.000 0.896 388 L HN -0.121 nan 8.230 nan 0.000 0.432 389 A N -1.132 121.715 122.820 0.045 0.000 1.902 389 A HA -0.287 4.033 4.320 0.000 0.000 0.217 389 A C 2.310 179.841 177.584 -0.089 0.000 1.181 389 A CA 1.799 53.871 52.037 0.059 0.000 0.623 389 A CB -0.699 18.384 19.000 0.139 0.000 0.818 389 A HN 0.636 nan 8.150 nan 0.000 0.443 390 Q N -0.412 119.297 119.800 -0.152 0.000 2.050 390 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 390 Q C 1.931 177.745 176.000 -0.310 0.000 0.980 390 Q CA 2.050 57.694 55.803 -0.265 0.000 0.840 390 Q CB -0.225 28.297 28.738 -0.361 0.000 0.898 390 Q HN 0.364 nan 8.270 nan 0.000 0.424 391 V N 0.769 120.511 119.914 -0.287 0.000 2.307 391 V HA -0.258 3.862 4.120 0.000 0.000 0.245 391 V C 2.297 178.257 176.094 -0.223 0.000 1.045 391 V CA 1.594 63.738 62.300 -0.260 0.000 1.024 391 V CB -0.461 31.221 31.823 -0.234 0.000 0.651 391 V HN 0.414 nan 8.190 nan 0.000 0.449 392 L N -0.798 120.235 121.223 -0.317 0.000 2.093 392 L HA -0.156 4.184 4.340 0.000 0.000 0.208 392 L C 2.326 179.080 176.870 -0.192 0.000 1.085 392 L CA 1.604 56.158 54.840 -0.477 0.000 0.755 392 L CB -0.452 41.073 42.059 -0.891 0.000 0.904 392 L HN 0.277 nan 8.230 nan 0.000 0.435 393 I N -0.234 120.333 120.570 -0.005 0.000 2.286 393 I HA -0.214 3.956 4.170 0.000 0.000 0.245 393 I C 2.772 178.933 176.117 0.074 0.000 1.104 393 I CA 0.992 62.372 61.300 0.134 0.000 1.397 393 I CB -0.353 37.696 38.000 0.082 0.000 1.072 393 I HN 0.166 nan 8.210 nan 0.000 0.417 394 A N 0.091 122.912 122.820 0.002 0.000 1.930 394 A HA -0.270 4.050 4.320 0.000 0.000 0.217 394 A C 2.266 179.890 177.584 0.068 0.000 1.175 394 A CA 1.297 53.355 52.037 0.034 0.000 0.627 394 A CB -1.020 17.953 19.000 -0.044 0.000 0.815 394 A HN 0.489 nan 8.150 nan 0.000 0.443 395 Y N 1.285 121.533 120.300 -0.087 0.000 2.081 395 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 395 Y C 2.707 178.582 175.900 -0.041 0.000 1.163 395 Y CA 2.277 60.326 58.100 -0.086 0.000 1.135 395 Y CB -0.190 38.160 38.460 -0.184 0.000 0.970 395 Y HN 0.318 nan 8.280 nan 0.000 0.498 396 S N -0.215 115.624 115.700 0.232 0.000 2.474 396 S HA -0.169 4.301 4.470 0.000 0.000 0.235 396 S C 1.472 176.150 174.600 0.129 0.000 0.997 396 S CA 1.119 59.448 58.200 0.215 0.000 0.949 396 S CB -0.233 63.156 63.200 0.316 0.000 0.766 396 S HN 0.571 nan 8.310 nan 0.000 0.517 397 Q N -0.005 119.849 119.800 0.090 0.000 2.403 397 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 397 Q C 1.196 177.198 176.000 0.003 0.000 0.932 397 Q CA 0.286 56.120 55.803 0.051 0.000 0.945 397 Q CB 0.298 29.069 28.738 0.056 0.000 1.045 397 Q HN 0.578 nan 8.270 nan 0.000 0.511 398 G N 1.283 110.063 108.800 -0.034 0.000 2.137 398 G HA2 -0.320 3.640 3.960 0.000 0.000 0.237 398 G HA3 -0.320 3.640 3.960 0.000 0.000 0.237 398 G C -0.328 174.506 174.900 -0.110 0.000 1.002 398 G CA 0.081 45.121 45.100 -0.101 0.000 0.702 398 G HN 0.603 nan 8.290 nan 0.000 0.515 399 H N 1.307 120.269 119.070 -0.180 0.000 3.091 399 H HA 0.314 4.870 4.556 0.000 0.000 0.289 399 H C -0.403 174.801 175.328 -0.207 0.000 0.995 399 H CA -0.329 55.598 56.048 -0.203 0.000 1.461 399 H CB 1.106 30.755 29.762 -0.188 0.000 1.510 399 H HN 0.138 nan 8.280 nan 0.000 0.546 400 P HA -0.138 nan 4.420 nan 0.000 0.220 400 P C 1.000 178.315 177.300 0.025 0.000 1.152 400 P CA 0.932 63.978 63.100 -0.090 0.000 0.812 400 P CB 0.426 32.059 31.700 -0.112 0.000 0.792 401 K N -0.116 120.388 120.400 0.173 0.000 2.062 401 K HA 0.003 4.323 4.320 0.000 0.000 0.205 401 K C 2.158 178.857 176.600 0.165 0.000 1.051 401 K CA 0.754 57.168 56.287 0.212 0.000 0.941 401 K CB -1.386 31.322 32.500 0.346 0.000 0.719 401 K HN 0.063 nan 8.250 nan 0.000 0.440 402 V N 2.041 122.066 119.914 0.184 0.000 2.343 402 V HA -0.231 3.889 4.120 0.000 0.000 0.247 402 V C 2.586 178.693 176.094 0.022 0.000 1.051 402 V CA 1.782 64.092 62.300 0.017 0.000 1.036 402 V CB -0.410 31.334 31.823 -0.131 0.000 0.654 402 V HN 0.373 nan 8.190 nan 0.000 0.451 403 K N 0.326 120.663 120.400 -0.105 0.000 2.057 403 K HA -0.163 4.157 4.320 0.000 0.000 0.207 403 K C 2.194 178.764 176.600 -0.051 0.000 1.049 403 K CA 1.534 57.642 56.287 -0.298 0.000 0.931 403 K CB -0.330 31.833 32.500 -0.562 0.000 0.714 403 K HN 0.406 nan 8.250 nan 0.000 0.440 404 A N 0.685 123.491 122.820 -0.025 0.000 1.877 404 A HA -0.114 4.206 4.320 0.000 0.000 0.216 404 A C 2.248 179.843 177.584 0.018 0.000 1.186 404 A CA 1.776 53.814 52.037 0.001 0.000 0.620 404 A CB -0.690 18.315 19.000 0.009 0.000 0.822 404 A HN 0.180 nan 8.150 nan 0.000 0.443 405 V N -0.401 119.529 119.914 0.027 0.000 2.307 405 V HA -0.196 3.924 4.120 0.000 0.000 0.245 405 V C 2.738 178.832 176.094 0.001 0.000 1.045 405 V CA 2.410 64.715 62.300 0.008 0.000 1.024 405 V CB -1.262 30.567 31.823 0.010 0.000 0.651 405 V HN 0.602 nan 8.190 nan 0.000 0.449 406 T N -0.359 114.218 114.554 0.039 0.000 2.746 406 T HA -0.185 4.165 4.350 0.000 0.000 0.267 406 T C 1.660 176.374 174.700 0.022 0.000 1.039 406 T CA 1.653 63.765 62.100 0.020 0.000 1.142 406 T CB -0.392 68.539 68.868 0.105 0.000 0.866 406 T HN 0.442 nan 8.240 nan 0.000 0.444 407 D N 1.362 121.822 120.400 0.100 0.000 2.149 407 D HA -0.029 4.611 4.640 0.000 0.000 0.198 407 D C 2.296 178.597 176.300 0.001 0.000 0.990 407 D CA 1.233 55.268 54.000 0.058 0.000 0.839 407 D CB -0.419 40.428 40.800 0.079 0.000 0.948 407 D HN 0.421 nan 8.370 nan 0.000 0.460 408 A N 0.379 123.194 122.820 -0.007 0.000 1.929 408 A HA -0.087 4.233 4.320 0.000 0.000 0.216 408 A C 2.509 180.065 177.584 -0.047 0.000 1.176 408 A CA 0.868 52.889 52.037 -0.026 0.000 0.628 408 A CB -0.599 18.384 19.000 -0.027 0.000 0.816 408 A HN 0.134 nan 8.150 nan 0.000 0.444 409 V N -0.107 119.771 119.914 -0.061 0.000 2.295 409 V HA -0.227 3.893 4.120 0.000 0.000 0.246 409 V C 2.498 178.544 176.094 -0.080 0.000 1.049 409 V CA 1.864 64.113 62.300 -0.085 0.000 1.024 409 V CB -0.713 31.043 31.823 -0.111 0.000 0.648 409 V HN 0.475 nan 8.190 nan 0.000 0.447 410 L N 0.336 121.513 121.223 -0.077 0.000 2.056 410 L HA -0.071 4.269 4.340 0.000 0.000 0.207 410 L C 2.610 179.447 176.870 -0.056 0.000 1.078 410 L CA 2.237 57.029 54.840 -0.079 0.000 0.749 410 L CB -1.539 40.464 42.059 -0.093 0.000 0.901 410 L HN 0.296 nan 8.230 nan 0.000 0.433 411 A N -0.661 122.133 122.820 -0.044 0.000 1.902 411 A HA -0.249 4.071 4.320 0.000 0.000 0.217 411 A C 2.389 179.951 177.584 -0.036 0.000 1.181 411 A CA 1.879 53.896 52.037 -0.034 0.000 0.623 411 A CB -0.462 18.523 19.000 -0.025 0.000 0.818 411 A HN 0.302 nan 8.150 nan 0.000 0.443 412 K N 0.030 120.404 120.400 -0.043 0.000 2.097 412 K HA 0.008 4.328 4.320 0.000 0.000 0.206 412 K C 1.566 178.141 176.600 -0.042 0.000 1.049 412 K CA 1.387 57.647 56.287 -0.044 0.000 0.933 412 K CB -0.456 32.011 32.500 -0.055 0.000 0.717 412 K HN 0.469 nan 8.250 nan 0.000 0.442 413 L N -0.849 120.346 121.223 -0.047 0.000 2.418 413 L HA 0.153 4.493 4.340 0.000 0.000 0.218 413 L C 0.942 177.793 176.870 -0.030 0.000 1.125 413 L CA 0.438 55.254 54.840 -0.039 0.000 0.835 413 L CB -0.325 41.706 42.059 -0.047 0.000 0.953 413 L HN 0.548 nan 8.230 nan 0.000 0.454 414 G N 1.358 110.138 108.800 -0.032 0.000 2.272 414 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 414 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 414 G C 0.004 174.887 174.900 -0.028 0.000 1.067 414 G CA 0.373 45.458 45.100 -0.027 0.000 0.902 414 G HN 0.300 nan 8.290 nan 0.000 0.500 415 V N -2.784 117.108 119.914 -0.037 0.000 3.074 415 V HA 1.036 5.156 4.120 0.000 0.000 0.314 415 V C 0.844 176.909 176.094 -0.049 0.000 1.117 415 V CA -0.262 62.015 62.300 -0.039 0.000 1.014 415 V CB 1.775 33.574 31.823 -0.041 0.000 1.057 415 V HN 1.251 nan 8.190 nan 0.000 0.438 416 G N 0.564 109.337 108.800 -0.045 0.000 2.547 416 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 416 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 416 G C -1.408 173.441 174.900 -0.084 0.000 1.211 416 G CA -0.932 44.137 45.100 -0.051 0.000 0.950 416 G HN 0.682 nan 8.290 nan 0.000 0.504 417 P HA -0.068 nan 4.420 nan 0.000 0.220 417 P C 0.957 178.163 177.300 -0.157 0.000 1.148 417 P CA 1.068 64.054 63.100 -0.190 0.000 0.803 417 P CB 0.263 31.851 31.700 -0.188 0.000 0.782 418 E N 0.770 120.967 120.200 -0.005 0.000 2.265 418 E HA -0.085 4.265 4.350 0.000 0.000 0.196 418 E C 2.162 178.816 176.600 0.091 0.000 0.996 418 E CA 1.266 57.758 56.400 0.154 0.000 0.832 418 E CB -1.178 28.596 29.700 0.122 0.000 0.756 418 E HN 0.241 nan 8.360 nan 0.000 0.491 419 A N 0.669 123.470 122.820 -0.032 0.000 2.121 419 A HA -0.072 4.248 4.320 0.000 0.000 0.218 419 A C 1.950 179.468 177.584 -0.109 0.000 1.154 419 A CA 0.735 52.744 52.037 -0.046 0.000 0.679 419 A CB -0.518 18.447 19.000 -0.059 0.000 0.795 419 A HN 0.233 nan 8.150 nan 0.000 0.458 420 L N -1.848 119.208 121.223 -0.278 0.000 2.376 420 L HA 0.005 4.345 4.340 0.000 0.000 0.219 420 L C 0.197 176.818 176.870 -0.415 0.000 1.133 420 L CA 0.172 54.755 54.840 -0.428 0.000 0.816 420 L CB -0.253 41.402 42.059 -0.674 0.000 0.933 420 L HN 0.325 nan 8.230 nan 0.000 0.449 421 F N 0.834 120.767 119.950 -0.029 0.000 2.640 421 F HA 0.212 4.739 4.527 0.000 0.000 0.354 421 F C 0.740 176.585 175.800 0.075 0.000 1.213 421 F CA -0.363 57.675 58.000 0.063 0.000 1.314 421 F CB -0.496 38.563 39.000 0.098 0.000 1.679 421 F HN -0.013 nan 8.300 nan 0.000 0.622 422 S N -2.217 113.581 115.700 0.163 0.000 2.615 422 S HA 0.243 4.713 4.470 0.000 0.000 0.268 422 S C 0.488 175.163 174.600 0.125 0.000 1.146 422 S CA -0.719 57.573 58.200 0.154 0.000 0.818 422 S CB 1.121 64.391 63.200 0.117 0.000 1.111 422 S HN -0.004 nan 8.310 nan 0.000 0.465 423 T N 1.236 115.919 114.554 0.216 0.000 2.720 423 T HA -0.076 4.274 4.350 0.000 0.000 0.268 423 T C 1.745 176.572 174.700 0.212 0.000 1.037 423 T CA 1.802 64.038 62.100 0.227 0.000 1.144 423 T CB -0.631 68.534 68.868 0.496 0.000 0.864 423 T HN 0.528 nan 8.240 nan 0.000 0.444 424 L N 0.530 121.906 121.223 0.255 0.000 2.046 424 L HA 0.012 4.352 4.340 0.000 0.000 0.208 424 L C 2.651 179.541 176.870 0.035 0.000 1.077 424 L CA 1.686 56.614 54.840 0.146 0.000 0.747 424 L CB -0.797 41.372 42.059 0.182 0.000 0.896 424 L HN 0.349 nan 8.230 nan 0.000 0.432 425 G N -0.597 108.206 108.800 0.004 0.000 2.422 425 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 425 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 425 G C 1.705 176.544 174.900 -0.103 0.000 1.146 425 G CA 0.812 45.859 45.100 -0.090 0.000 0.769 425 G HN 0.400 nan 8.290 nan 0.000 0.547 426 R N -0.158 120.303 120.500 -0.066 0.000 2.075 426 R HA -0.061 4.279 4.340 0.000 0.000 0.232 426 R C 2.584 178.851 176.300 -0.055 0.000 1.126 426 R CA 1.811 57.858 56.100 -0.090 0.000 0.963 426 R CB -0.489 29.719 30.300 -0.153 0.000 0.858 426 R HN 0.317 nan 8.270 nan 0.000 0.435 427 T N 0.640 115.205 114.554 0.019 0.000 2.746 427 T HA -0.108 4.243 4.350 0.000 0.000 0.267 427 T C 1.837 176.524 174.700 -0.021 0.000 1.039 427 T CA 1.349 63.503 62.100 0.091 0.000 1.142 427 T CB -0.292 68.673 68.868 0.162 0.000 0.866 427 T HN 0.448 nan 8.240 nan 0.000 0.444 428 A N 1.515 124.286 122.820 -0.081 0.000 1.902 428 A HA 0.150 4.470 4.320 0.000 0.000 0.217 428 A C 2.655 180.141 177.584 -0.162 0.000 1.181 428 A CA 1.809 53.757 52.037 -0.148 0.000 0.623 428 A CB -1.102 17.810 19.000 -0.147 0.000 0.818 428 A HN 0.511 nan 8.150 nan 0.000 0.443 429 A N -0.350 122.379 122.820 -0.151 0.000 1.972 429 A HA -0.163 4.157 4.320 0.000 0.000 0.219 429 A C 2.212 179.711 177.584 -0.141 0.000 1.169 429 A CA 1.712 53.653 52.037 -0.160 0.000 0.635 429 A CB -0.497 18.398 19.000 -0.176 0.000 0.810 429 A HN 0.579 nan 8.150 nan 0.000 0.446 430 R N -0.514 119.899 120.500 -0.146 0.000 2.091 430 R HA -0.125 4.215 4.340 0.000 0.000 0.238 430 R C 2.219 178.446 176.300 -0.121 0.000 1.136 430 R CA 1.700 57.663 56.100 -0.228 0.000 0.959 430 R CB -0.666 29.485 30.300 -0.247 0.000 0.856 430 R HN 0.449 nan 8.270 nan 0.000 0.437 431 G N 0.798 109.505 108.800 -0.156 0.000 2.402 431 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 431 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 431 G C 1.465 176.231 174.900 -0.222 0.000 1.162 431 G CA 0.794 45.678 45.100 -0.361 0.000 0.777 431 G HN 0.273 nan 8.290 nan 0.000 0.539 432 I N 0.818 121.288 120.570 -0.166 0.000 2.163 432 I HA -0.222 3.948 4.170 0.000 0.000 0.243 432 I C 2.719 178.830 176.117 -0.010 0.000 1.085 432 I CA 1.851 63.093 61.300 -0.097 0.000 1.347 432 I CB -0.202 37.735 38.000 -0.105 0.000 1.044 432 I HN 0.366 nan 8.210 nan 0.000 0.408 433 E N 0.594 120.799 120.200 0.008 0.000 2.106 433 E HA -0.204 4.146 4.350 0.000 0.000 0.192 433 E C 1.980 178.718 176.600 0.229 0.000 0.984 433 E CA 1.824 58.280 56.400 0.093 0.000 0.806 433 E CB -0.024 29.718 29.700 0.069 0.000 0.750 433 E HN 0.426 nan 8.360 nan 0.000 0.458 434 T N 0.818 115.547 114.554 0.291 0.000 2.708 434 T HA -0.132 4.219 4.350 0.000 0.000 0.266 434 T C 1.934 176.770 174.700 0.226 0.000 1.037 434 T CA 1.464 63.783 62.100 0.365 0.000 1.146 434 T CB -0.361 68.801 68.868 0.489 0.000 0.865 434 T HN 0.385 nan 8.240 nan 0.000 0.435 435 A N 0.962 123.850 122.820 0.114 0.000 1.902 435 A HA -0.049 4.271 4.320 0.000 0.000 0.217 435 A C 2.607 180.274 177.584 0.138 0.000 1.181 435 A CA 1.413 53.499 52.037 0.081 0.000 0.623 435 A CB -1.026 17.968 19.000 -0.009 0.000 0.818 435 A HN 0.355 nan 8.150 nan 0.000 0.443 436 V N 0.092 120.108 119.914 0.170 0.000 2.358 436 V HA -0.239 3.881 4.120 0.000 0.000 0.246 436 V C 2.406 178.659 176.094 0.265 0.000 1.047 436 V CA 1.981 64.427 62.300 0.244 0.000 1.035 436 V CB -0.623 31.383 31.823 0.304 0.000 0.658 436 V HN 0.566 nan 8.190 nan 0.000 0.452 437 I N 0.370 121.094 120.570 0.256 0.000 2.315 437 I HA -0.185 3.985 4.170 0.000 0.000 0.248 437 I C 2.662 178.862 176.117 0.137 0.000 1.117 437 I CA 1.243 62.626 61.300 0.140 0.000 1.404 437 I CB -0.578 37.478 38.000 0.095 0.000 1.071 437 I HN 0.274 nan 8.210 nan 0.000 0.419 438 A N 0.468 123.423 122.820 0.226 0.000 1.908 438 A HA -0.296 4.024 4.320 0.000 0.000 0.218 438 A C 2.320 180.152 177.584 0.415 0.000 1.181 438 A CA 2.196 54.433 52.037 0.334 0.000 0.627 438 A CB -0.649 18.497 19.000 0.243 0.000 0.818 438 A HN 0.520 nan 8.150 nan 0.000 0.445 439 E N -1.978 118.382 120.200 0.267 0.000 2.072 439 E HA -0.207 4.143 4.350 0.000 0.000 0.190 439 E C 1.839 178.527 176.600 0.147 0.000 0.982 439 E CA 1.128 57.684 56.400 0.260 0.000 0.803 439 E CB -0.296 29.519 29.700 0.191 0.000 0.755 439 E HN 0.674 nan 8.360 nan 0.000 0.453 440 Y N 0.652 120.869 120.300 -0.140 0.000 2.352 440 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 440 Y C 1.947 177.565 175.900 -0.469 0.000 1.136 440 Y CA 0.825 58.652 58.100 -0.455 0.000 1.227 440 Y CB -0.176 37.692 38.460 -0.987 0.000 0.991 440 Y HN -0.086 nan 8.280 nan 0.000 0.545 441 V N -0.219 119.423 119.914 -0.453 0.000 2.380 441 V HA -0.324 3.796 4.120 0.000 0.000 0.251 441 V C 2.560 178.117 176.094 -0.895 0.000 1.063 441 V CA 2.020 63.937 62.300 -0.637 0.000 1.055 441 V CB -1.471 30.047 31.823 -0.509 0.000 0.657 441 V HN 0.603 nan 8.190 nan 0.000 0.455 442 G N -0.597 107.691 108.800 -0.853 0.000 2.422 442 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 442 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 442 G C 1.620 176.240 174.900 -0.468 0.000 1.140 442 G CA 1.082 45.664 45.100 -0.862 0.000 0.775 442 G HN 0.408 nan 8.290 nan 0.000 0.545 443 V N 1.151 120.806 119.914 -0.431 0.000 2.307 443 V HA -0.195 3.925 4.120 0.000 0.000 0.245 443 V C 2.889 178.692 176.094 -0.485 0.000 1.045 443 V CA 1.967 64.037 62.300 -0.384 0.000 1.024 443 V CB -0.449 31.175 31.823 -0.332 0.000 0.651 443 V HN 0.356 nan 8.190 nan 0.000 0.449 444 M N -0.885 118.271 119.600 -0.739 0.000 2.117 444 M HA -0.187 4.293 4.480 0.000 0.000 0.262 444 M C 2.282 178.335 176.300 -0.413 0.000 1.065 444 M CA 1.843 56.823 55.300 -0.533 0.000 1.114 444 M CB -0.448 31.806 32.600 -0.577 0.000 1.361 444 M HN 0.288 nan 8.290 nan 0.000 0.408 445 L N 0.001 120.978 121.223 -0.411 0.000 2.046 445 L HA -0.259 4.082 4.340 0.000 0.000 0.208 445 L C 2.573 179.308 176.870 -0.226 0.000 1.077 445 L CA 1.613 56.294 54.840 -0.265 0.000 0.747 445 L CB -0.338 41.550 42.059 -0.285 0.000 0.896 445 L HN 0.339 nan 8.230 nan 0.000 0.432 446 Q N 0.418 120.070 119.800 -0.247 0.000 2.079 446 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 446 Q C 1.902 177.761 176.000 -0.234 0.000 0.974 446 Q CA 1.817 57.505 55.803 -0.193 0.000 0.840 446 Q CB -0.038 28.614 28.738 -0.143 0.000 0.898 446 Q HN 0.480 nan 8.270 nan 0.000 0.430 447 E N -1.169 118.853 120.200 -0.297 0.000 2.110 447 E HA -0.219 4.131 4.350 0.000 0.000 0.193 447 E C 1.734 177.949 176.600 -0.642 0.000 0.988 447 E CA 1.151 57.336 56.400 -0.359 0.000 0.804 447 E CB -0.312 29.227 29.700 -0.267 0.000 0.745 447 E HN 0.544 nan 8.360 nan 0.000 0.458 448 Y N 1.856 121.557 120.300 -0.998 0.000 2.133 448 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 448 Y C 2.110 177.752 175.900 -0.429 0.000 1.134 448 Y CA 1.430 58.982 58.100 -0.912 0.000 1.133 448 Y CB 0.169 38.209 38.460 -0.699 0.000 0.987 448 Y HN -0.156 nan 8.280 nan 0.000 0.502 449 K N 0.102 120.237 120.400 -0.442 0.000 2.063 449 K HA -0.211 4.109 4.320 0.000 0.000 0.208 449 K C 1.539 177.970 176.600 -0.282 0.000 1.048 449 K CA 1.812 57.863 56.287 -0.393 0.000 0.928 449 K CB -0.222 32.137 32.500 -0.236 0.000 0.713 449 K HN 0.392 nan 8.250 nan 0.000 0.442 450 D N 0.233 120.499 120.400 -0.222 0.000 2.144 450 D HA -0.164 4.476 4.640 0.000 0.000 0.199 450 D C 1.590 177.820 176.300 -0.116 0.000 0.984 450 D CA 0.847 54.764 54.000 -0.139 0.000 0.834 450 D CB -0.362 40.376 40.800 -0.103 0.000 0.955 450 D HN 0.252 nan 8.370 nan 0.000 0.465 451 N N 0.551 119.173 118.700 -0.131 0.000 2.142 451 N HA -0.097 4.643 4.740 0.000 0.000 0.186 451 N C 2.009 177.479 175.510 -0.065 0.000 1.023 451 N CA 0.528 53.556 53.050 -0.035 0.000 0.852 451 N CB 0.056 38.598 38.487 0.092 0.000 0.998 451 N HN 0.133 nan 8.380 nan 0.000 0.424 452 I N 1.230 121.695 120.570 -0.174 0.000 2.226 452 I HA -0.224 3.946 4.170 0.000 0.000 0.245 452 I C 2.428 178.479 176.117 -0.111 0.000 1.100 452 I CA 1.049 62.248 61.300 -0.168 0.000 1.374 452 I CB -0.316 37.493 38.000 -0.318 0.000 1.057 452 I HN 0.150 nan 8.210 nan 0.000 0.413 453 A N 0.549 123.299 122.820 -0.116 0.000 2.067 453 A HA -0.159 4.161 4.320 0.000 0.000 0.219 453 A C 2.141 179.697 177.584 -0.047 0.000 1.158 453 A CA 1.167 53.157 52.037 -0.077 0.000 0.661 453 A CB -0.392 18.560 19.000 -0.079 0.000 0.801 453 A HN 0.350 nan 8.150 nan 0.000 0.452 454 K N -1.264 119.113 120.400 -0.038 0.000 2.504 454 K HA 0.130 4.450 4.320 0.000 0.000 0.195 454 K C 1.079 177.675 176.600 -0.008 0.000 1.036 454 K CA 0.508 56.786 56.287 -0.015 0.000 0.984 454 K CB -0.138 32.361 32.500 -0.000 0.000 0.788 454 K HN 0.668 nan 8.250 nan 0.000 0.488 455 G N 2.308 111.100 108.800 -0.014 0.000 2.144 455 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 455 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 455 G C -0.513 174.393 174.900 0.011 0.000 0.988 455 G CA -0.008 45.090 45.100 -0.003 0.000 0.659 455 G HN 0.369 nan 8.290 nan 0.000 0.522 456 D N 1.060 121.469 120.400 0.015 0.000 2.365 456 D HA 0.344 4.984 4.640 0.000 0.000 0.237 456 D C 1.258 177.584 176.300 0.044 0.000 1.190 456 D CA -0.098 53.925 54.000 0.039 0.000 0.867 456 D CB -0.490 40.346 40.800 0.059 0.000 1.050 456 D HN 0.588 nan 8.370 nan 0.000 0.491 457 N N 2.151 120.886 118.700 0.058 0.000 2.234 457 N HA 0.091 4.831 4.740 0.000 0.000 0.227 457 N C -0.636 174.949 175.510 0.124 0.000 1.151 457 N CA -0.567 52.531 53.050 0.080 0.000 0.865 457 N CB 0.701 39.234 38.487 0.077 0.000 1.066 457 N HN -0.007 nan 8.380 nan 0.000 0.515 458 V N 2.253 122.231 119.914 0.108 0.000 2.498 458 V HA 0.196 4.316 4.120 0.000 0.000 0.279 458 V C 1.117 177.259 176.094 0.080 0.000 1.048 458 V CA -0.474 61.897 62.300 0.118 0.000 0.967 458 V CB 1.137 33.019 31.823 0.098 0.000 0.988 458 V HN 0.412 nan 8.190 nan 0.000 0.473 459 I N 0.820 121.413 120.570 0.039 0.000 4.526 459 I HA 0.473 4.643 4.170 0.000 0.000 0.330 459 I C 0.356 176.455 176.117 -0.030 0.000 1.323 459 I CA 0.133 61.401 61.300 -0.053 0.000 1.218 459 I CB 0.776 38.636 38.000 -0.234 0.000 1.233 459 I HN 0.570 nan 8.210 nan 0.000 0.430 460 C N 2.090 121.413 119.300 0.038 0.000 2.783 460 C HA 0.866 5.326 4.460 0.000 0.000 0.312 460 C C -0.171 174.895 174.990 0.125 0.000 1.182 460 C CA -0.034 59.032 59.018 0.080 0.000 1.432 460 C CB 1.246 29.046 27.740 0.100 0.000 1.933 460 C HN 0.502 nan 8.230 nan 0.000 0.473 461 A N 6.065 128.975 122.820 0.150 0.000 2.340 461 A HA 0.956 5.276 4.320 0.000 0.000 0.331 461 A C -2.714 175.023 177.584 0.255 0.000 1.140 461 A CA -1.112 51.028 52.037 0.171 0.000 0.801 461 A CB 1.067 20.160 19.000 0.156 0.000 1.234 461 A HN 0.763 nan 8.150 nan 0.000 0.469 462 P HA 0.431 nan 4.420 nan 0.000 0.276 462 P C -0.854 176.616 177.300 0.284 0.000 1.244 462 P CA -0.026 63.177 63.100 0.172 0.000 0.801 462 P CB 0.666 32.400 31.700 0.057 0.000 1.006 463 W N -0.730 120.597 121.300 0.046 0.000 3.005 463 W HA 0.539 5.199 4.660 0.000 0.000 0.343 463 W C -1.729 174.814 176.519 0.041 0.000 1.243 463 W CA -0.790 56.584 57.345 0.048 0.000 1.186 463 W CB 0.897 30.389 29.460 0.053 0.000 1.453 463 W HN 0.309 nan 8.180 nan 0.000 0.575 464 E N 1.344 121.683 120.200 0.231 0.000 2.272 464 E HA 0.357 4.707 4.350 0.000 0.000 0.269 464 E C -0.985 175.790 176.600 0.290 0.000 0.877 464 E CA -1.332 55.085 56.400 0.029 0.000 0.755 464 E CB 2.998 32.715 29.700 0.029 0.000 1.192 464 E HN 0.282 nan 8.360 nan 0.000 0.422 465 M N 5.036 124.743 119.600 0.177 0.000 2.184 465 M HA 0.208 4.688 4.480 0.000 0.000 0.351 465 M C -2.290 174.113 176.300 0.172 0.000 1.395 465 M CA -1.661 53.829 55.300 0.317 0.000 1.117 465 M CB 0.385 33.141 32.600 0.260 0.000 1.708 465 M HN 0.203 nan 8.290 nan 0.000 0.468 466 P HA 0.180 nan 4.420 nan 0.000 0.274 466 P C -0.434 176.912 177.300 0.076 0.000 1.231 466 P CA -0.299 62.859 63.100 0.096 0.000 0.790 466 P CB 0.837 32.587 31.700 0.083 0.000 0.951 467 K N 0.397 120.827 120.400 0.050 0.000 2.103 467 K HA 0.007 4.327 4.320 0.000 0.000 0.204 467 K C 0.812 177.430 176.600 0.030 0.000 1.052 467 K CA 1.201 57.512 56.287 0.040 0.000 0.945 467 K CB 0.222 32.738 32.500 0.026 0.000 0.722 467 K HN 0.585 nan 8.250 nan 0.000 0.443 468 Q N -0.839 118.973 119.800 0.020 0.000 2.323 468 Q HA 0.616 4.956 4.340 0.000 0.000 0.271 468 Q C -1.404 174.591 176.000 -0.008 0.000 1.048 468 Q CA -0.606 55.198 55.803 0.001 0.000 0.792 468 Q CB 2.643 31.373 28.738 -0.013 0.000 1.280 468 Q HN 0.117 nan 8.270 nan 0.000 0.441 469 A N 2.348 125.151 122.820 -0.028 0.000 2.597 469 A HA 0.562 4.882 4.320 0.000 0.000 0.292 469 A C -1.654 175.866 177.584 -0.107 0.000 1.057 469 A CA -0.765 51.243 52.037 -0.047 0.000 0.674 469 A CB 1.619 20.620 19.000 0.001 0.000 1.278 469 A HN 0.657 nan 8.150 nan 0.000 0.416 470 E N -0.209 119.884 120.200 -0.179 0.000 2.212 470 E HA 0.621 4.971 4.350 0.000 0.000 0.268 470 E C -0.144 176.426 176.600 -0.050 0.000 0.902 470 E CA -0.755 55.462 56.400 -0.305 0.000 0.779 470 E CB 2.448 31.610 29.700 -0.897 0.000 1.172 470 E HN 0.990 nan 8.360 nan 0.000 0.409 471 G N 0.416 109.328 108.800 0.186 0.000 2.660 471 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 471 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 471 G C -1.658 173.392 174.900 0.250 0.000 1.369 471 G CA -0.473 44.742 45.100 0.193 0.000 0.912 471 G HN 0.345 nan 8.290 nan 0.000 0.479 472 V N -0.285 119.559 119.914 -0.117 0.000 2.932 472 V HA 0.914 5.034 4.120 0.000 0.000 0.307 472 V C -0.163 175.444 176.094 -0.812 0.000 1.147 472 V CA 0.153 61.995 62.300 -0.764 0.000 0.951 472 V CB 2.085 33.081 31.823 -1.377 0.000 1.031 472 V HN 1.462 nan 8.190 nan 0.000 0.426 473 G N 4.628 112.850 108.800 -0.963 0.000 2.566 473 G HA2 0.727 4.688 3.960 0.000 0.000 0.311 473 G HA3 0.727 4.688 3.960 0.000 0.000 0.311 473 G C -1.632 172.725 174.900 -0.905 0.000 1.322 473 G CA -0.484 44.173 45.100 -0.738 0.000 0.969 473 G HN 0.544 nan 8.290 nan 0.000 0.490 474 F N 1.404 121.147 119.950 -0.345 0.000 2.467 474 F HA 0.580 5.107 4.527 0.000 0.000 0.336 474 F C 0.023 175.730 175.800 -0.155 0.000 1.123 474 F CA -0.873 56.980 58.000 -0.244 0.000 0.964 474 F CB 2.809 41.633 39.000 -0.292 0.000 1.136 474 F HN 0.219 nan 8.300 nan 0.000 0.447 475 V N 3.033 123.006 119.914 0.099 0.000 2.656 475 V HA 0.296 4.416 4.120 0.000 0.000 0.307 475 V C -0.579 175.552 176.094 0.061 0.000 1.051 475 V CA -1.056 61.237 62.300 -0.012 0.000 0.893 475 V CB 2.018 33.732 31.823 -0.180 0.000 0.999 475 V HN 0.699 nan 8.190 nan 0.000 0.426 476 N N 2.991 121.706 118.700 0.024 0.000 2.469 476 N HA 0.491 5.231 4.740 0.000 0.000 0.239 476 N C -0.046 175.480 175.510 0.027 0.000 1.053 476 N CA -0.030 53.023 53.050 0.004 0.000 0.937 476 N CB 1.616 40.121 38.487 0.030 0.000 1.163 476 N HN 0.887 nan 8.380 nan 0.000 0.509 477 A N 4.349 127.111 122.820 -0.097 0.000 2.259 477 A HA 0.423 4.743 4.320 0.000 0.000 0.278 477 A C -1.399 175.962 177.584 -0.372 0.000 1.107 477 A CA -1.135 50.760 52.037 -0.237 0.000 0.828 477 A CB 0.034 18.905 19.000 -0.215 0.000 1.111 477 A HN 0.426 nan 8.150 nan 0.000 0.498 478 P HA -0.100 nan 4.420 nan 0.000 0.221 478 P C 0.829 178.112 177.300 -0.028 0.000 1.145 478 P CA 1.326 64.113 63.100 -0.521 0.000 0.795 478 P CB 0.096 31.474 31.700 -0.538 0.000 0.775 479 R N -1.847 118.625 120.500 -0.046 0.000 2.362 479 R HA 0.429 4.769 4.340 0.000 0.000 0.227 479 R C 1.047 177.342 176.300 -0.008 0.000 0.905 479 R CA 0.384 56.493 56.100 0.016 0.000 1.067 479 R CB 0.416 30.741 30.300 0.041 0.000 1.078 479 R HN 0.179 nan 8.270 nan 0.000 0.516 480 G N -0.339 108.420 108.800 -0.068 0.000 2.265 480 G HA2 -0.094 3.866 3.960 0.000 0.000 0.246 480 G HA3 -0.094 3.866 3.960 0.000 0.000 0.246 480 G C -0.714 174.016 174.900 -0.282 0.000 1.299 480 G CA -0.782 44.220 45.100 -0.165 0.000 1.117 480 G HN 0.183 nan 8.290 nan 0.000 0.485 481 G N -0.165 108.268 108.800 -0.610 0.000 2.372 481 G HA2 0.616 4.576 3.960 0.000 0.000 0.286 481 G HA3 0.616 4.576 3.960 0.000 0.000 0.286 481 G C -0.296 174.344 174.900 -0.433 0.000 1.153 481 G CA 0.434 44.827 45.100 -1.178 0.000 0.985 481 G HN 1.348 nan 8.290 nan 0.000 0.429 482 L N 3.527 124.772 121.223 0.037 0.000 2.307 482 L HA 0.764 5.104 4.340 0.000 0.000 0.284 482 L C 0.154 177.269 176.870 0.409 0.000 1.023 482 L CA -0.528 54.448 54.840 0.226 0.000 0.810 482 L CB 1.864 43.907 42.059 -0.027 0.000 1.231 482 L HN 0.488 nan 8.230 nan 0.000 0.423 483 S N 2.606 118.550 115.700 0.407 0.000 2.547 483 S HA 0.611 5.081 4.470 0.000 0.000 0.281 483 S C -0.936 173.726 174.600 0.104 0.000 1.118 483 S CA -0.768 57.448 58.200 0.026 0.000 0.947 483 S CB 0.980 64.198 63.200 0.031 0.000 1.053 483 S HN 0.766 nan 8.310 nan 0.000 0.482 484 H N 0.561 119.338 119.070 -0.488 0.000 2.495 484 H HA 0.473 5.029 4.556 0.000 0.000 0.348 484 H C -1.556 173.302 175.328 -0.783 0.000 1.113 484 H CA -0.716 55.111 56.048 -0.370 0.000 1.195 484 H CB 1.342 31.026 29.762 -0.129 0.000 1.521 484 H HN 0.617 nan 8.280 nan 0.000 0.509 485 W N 3.901 124.853 121.300 -0.580 0.000 2.683 485 W HA 0.491 5.151 4.660 0.000 0.000 0.329 485 W C -0.735 175.456 176.519 -0.548 0.000 1.037 485 W CA -0.502 56.542 57.345 -0.502 0.000 1.232 485 W CB 1.306 30.457 29.460 -0.514 0.000 1.390 485 W HN 0.318 nan 8.180 nan 0.000 0.465 486 I N 3.519 124.075 120.570 -0.022 0.000 2.646 486 I HA 0.545 4.715 4.170 0.000 0.000 0.299 486 I C -0.578 175.640 176.117 0.168 0.000 1.036 486 I CA -1.227 60.041 61.300 -0.055 0.000 1.074 486 I CB 1.242 39.195 38.000 -0.078 0.000 1.258 486 I HN 0.241 nan 8.210 nan 0.000 0.430 487 R N 7.828 128.394 120.500 0.110 0.000 2.360 487 R HA 0.529 4.869 4.340 0.000 0.000 0.318 487 R C -1.093 175.234 176.300 0.046 0.000 0.950 487 R CA -0.637 55.482 56.100 0.031 0.000 0.837 487 R CB 1.459 31.777 30.300 0.030 0.000 1.165 487 R HN 0.584 nan 8.270 nan 0.000 0.458 488 I N 2.246 122.831 120.570 0.025 0.000 2.365 488 I HA 0.181 4.351 4.170 0.000 0.000 0.291 488 I C 0.316 176.447 176.117 0.023 0.000 1.004 488 I CA -0.366 60.960 61.300 0.044 0.000 1.311 488 I CB 1.323 39.354 38.000 0.053 0.000 1.401 488 I HN 0.406 nan 8.210 nan 0.000 0.491 489 E N 5.383 125.602 120.200 0.031 0.000 2.275 489 E HA 0.216 4.566 4.350 0.000 0.000 0.270 489 E C -0.448 176.168 176.600 0.027 0.000 0.882 489 E CA -0.425 55.987 56.400 0.020 0.000 0.758 489 E CB 1.153 30.862 29.700 0.016 0.000 1.195 489 E HN 0.522 nan 8.360 nan 0.000 0.419 490 D N 3.693 124.107 120.400 0.023 0.000 2.837 490 D HA -0.204 4.436 4.640 0.000 0.000 0.230 490 D C 0.757 177.078 176.300 0.036 0.000 1.152 490 D CA 2.545 56.560 54.000 0.025 0.000 0.736 490 D CB -1.192 39.620 40.800 0.021 0.000 1.084 490 D HN 1.078 nan 8.370 nan 0.000 0.429 491 G N -1.356 107.472 108.800 0.046 0.000 2.184 491 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 491 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 491 G C 0.413 175.355 174.900 0.071 0.000 0.975 491 G CA 0.952 46.091 45.100 0.065 0.000 0.642 491 G HN 0.528 nan 8.290 nan 0.000 0.536 492 K N -0.439 119.995 120.400 0.058 0.000 2.313 492 K HA 0.637 4.957 4.320 0.000 0.000 0.235 492 K C 0.459 177.097 176.600 0.063 0.000 1.035 492 K CA -1.239 55.081 56.287 0.055 0.000 0.868 492 K CB 1.172 33.695 32.500 0.037 0.000 1.232 492 K HN 0.139 nan 8.250 nan 0.000 0.459 493 I N 2.078 122.684 120.570 0.060 0.000 2.406 493 I HA -0.005 4.165 4.170 0.000 0.000 0.293 493 I C 1.468 177.628 176.117 0.072 0.000 1.101 493 I CA 0.257 61.612 61.300 0.092 0.000 1.334 493 I CB 0.541 38.592 38.000 0.085 0.000 1.421 493 I HN 0.808 nan 8.210 nan 0.000 0.513 494 G N 5.516 114.361 108.800 0.076 0.000 2.411 494 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 494 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 494 G C 0.555 175.499 174.900 0.074 0.000 1.166 494 G CA 0.394 45.529 45.100 0.058 0.000 0.802 494 G HN 0.536 nan 8.290 nan 0.000 0.533 495 N N -1.681 117.082 118.700 0.106 0.000 2.308 495 N HA 0.473 5.213 4.740 0.000 0.000 0.283 495 N C -2.401 173.222 175.510 0.189 0.000 1.105 495 N CA -0.921 52.205 53.050 0.126 0.000 0.840 495 N CB 1.994 40.543 38.487 0.103 0.000 1.633 495 N HN -0.071 nan 8.380 nan 0.000 0.476 496 F N 1.930 121.907 119.950 0.046 0.000 2.562 496 F HA 0.477 5.004 4.527 0.000 0.000 0.319 496 F C -1.068 174.744 175.800 0.020 0.000 1.154 496 F CA -0.384 57.641 58.000 0.041 0.000 0.931 496 F CB 1.414 40.399 39.000 -0.024 0.000 1.198 496 F HN 0.243 nan 8.300 nan 0.000 0.444 497 Q N 5.900 125.705 119.800 0.007 0.000 2.337 497 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 497 Q C -1.583 174.448 176.000 0.051 0.000 1.043 497 Q CA -0.979 54.860 55.803 0.060 0.000 0.794 497 Q CB 2.991 31.700 28.738 -0.049 0.000 1.281 497 Q HN 0.581 nan 8.270 nan 0.000 0.446 498 L N 1.619 122.833 121.223 -0.016 0.000 2.295 498 L HA 0.529 4.869 4.340 0.000 0.000 0.285 498 L C -0.278 176.601 176.870 0.015 0.000 1.035 498 L CA -0.639 54.115 54.840 -0.144 0.000 0.806 498 L CB 1.635 43.305 42.059 -0.647 0.000 1.214 498 L HN 0.256 nan 8.230 nan 0.000 0.426 499 V N 4.209 124.255 119.914 0.220 0.000 2.349 499 V HA 0.551 4.671 4.120 0.000 0.000 0.284 499 V C -0.148 176.155 176.094 0.349 0.000 1.014 499 V CA -0.608 61.835 62.300 0.239 0.000 0.826 499 V CB 1.700 33.690 31.823 0.279 0.000 1.009 499 V HN 0.478 nan 8.190 nan 0.000 0.431 500 V N 6.956 127.051 119.914 0.301 0.000 2.881 500 V HA 0.421 4.541 4.120 0.000 0.000 0.316 500 V C -1.401 174.908 176.094 0.357 0.000 1.070 500 V CA -1.701 60.800 62.300 0.335 0.000 0.976 500 V CB 2.264 34.297 31.823 0.350 0.000 1.038 500 V HN 0.545 nan 8.190 nan 0.000 0.446 501 P HA -0.125 nan 4.420 nan 0.000 0.215 501 P C 1.568 179.021 177.300 0.256 0.000 1.157 501 P CA 1.481 64.729 63.100 0.246 0.000 0.874 501 P CB 0.189 31.934 31.700 0.076 0.000 0.790 502 S N -1.089 114.732 115.700 0.202 0.000 2.474 502 S HA -0.077 4.393 4.470 0.000 0.000 0.235 502 S C 1.780 176.471 174.600 0.152 0.000 0.997 502 S CA 1.497 59.796 58.200 0.164 0.000 0.949 502 S CB -1.131 62.161 63.200 0.154 0.000 0.766 502 S HN 0.325 nan 8.310 nan 0.000 0.517 503 T N 0.759 115.416 114.554 0.172 0.000 2.708 503 T HA -0.132 4.218 4.350 0.000 0.000 0.266 503 T C 1.335 176.049 174.700 0.023 0.000 1.037 503 T CA 1.165 63.313 62.100 0.079 0.000 1.146 503 T CB -0.444 68.451 68.868 0.045 0.000 0.865 503 T HN 0.542 nan 8.240 nan 0.000 0.435 504 W N 1.666 123.002 121.300 0.059 0.000 2.317 504 W HA -0.152 4.508 4.660 0.000 0.000 0.318 504 W C 2.862 179.364 176.519 -0.027 0.000 1.227 504 W CA 1.420 58.781 57.345 0.026 0.000 1.269 504 W CB -1.073 28.391 29.460 0.007 0.000 1.155 504 W HN 0.162 nan 8.180 nan 0.000 0.484 505 T N -0.158 114.507 114.554 0.185 0.000 2.937 505 T HA 0.021 4.371 4.350 0.000 0.000 0.260 505 T C 1.491 176.108 174.700 -0.137 0.000 1.051 505 T CA 0.802 62.895 62.100 -0.012 0.000 1.141 505 T CB -0.098 68.761 68.868 -0.015 0.000 0.879 505 T HN -0.094 nan 8.240 nan 0.000 0.459 506 L N 0.520 121.712 121.223 -0.052 0.000 2.858 506 L HA 0.356 4.696 4.340 0.000 0.000 0.251 506 L C 1.451 178.320 176.870 -0.003 0.000 1.149 506 L CA -0.009 54.799 54.840 -0.054 0.000 0.955 506 L CB -0.997 41.055 42.059 -0.012 0.000 1.289 506 L HN 0.184 nan 8.230 nan 0.000 0.542 507 G N 1.885 110.684 108.800 -0.001 0.000 2.716 507 G HA2 0.252 4.212 3.960 0.000 0.000 0.251 507 G HA3 0.252 4.212 3.960 0.000 0.000 0.251 507 G C -2.242 172.637 174.900 -0.036 0.000 1.224 507 G CA -0.340 44.746 45.100 -0.022 0.000 0.891 507 G HN 0.006 nan 8.290 nan 0.000 0.561 508 P HA 0.253 nan 4.420 nan 0.000 0.312 508 P C -0.183 177.090 177.300 -0.045 0.000 1.308 508 P CA -0.762 62.273 63.100 -0.109 0.000 0.743 508 P CB 1.026 32.368 31.700 -0.597 0.000 1.364 509 R N -1.062 119.437 120.500 -0.003 0.000 2.784 509 R HA 0.165 4.505 4.340 0.000 0.000 0.266 509 R C 0.623 176.968 176.300 0.075 0.000 1.044 509 R CA -0.092 55.985 56.100 -0.038 0.000 1.151 509 R CB -0.360 29.797 30.300 -0.239 0.000 1.037 509 R HN 0.614 nan 8.270 nan 0.000 0.478 510 C N -0.452 118.852 119.300 0.008 0.000 2.464 510 C HA 0.327 4.787 4.460 0.000 0.000 0.398 510 C C 1.404 176.430 174.990 0.060 0.000 1.451 510 C CA -0.569 58.371 59.018 -0.130 0.000 1.986 510 C CB 0.724 28.069 27.740 -0.659 0.000 2.004 510 C HN 0.950 nan 8.230 nan 0.000 0.530 511 D N -0.606 119.822 120.400 0.047 0.000 2.363 511 D HA -0.067 4.573 4.640 0.000 0.000 0.226 511 D C 1.118 177.465 176.300 0.078 0.000 1.020 511 D CA 0.795 54.861 54.000 0.110 0.000 0.892 511 D CB -0.600 40.312 40.800 0.188 0.000 0.900 511 D HN 0.731 nan 8.370 nan 0.000 0.531 512 K N -0.006 120.405 120.400 0.018 0.000 2.387 512 K HA 0.166 4.486 4.320 0.000 0.000 0.198 512 K C -0.152 176.470 176.600 0.037 0.000 1.022 512 K CA -0.115 56.186 56.287 0.023 0.000 1.128 512 K CB -0.162 32.334 32.500 -0.007 0.000 0.853 512 K HN 0.081 nan 8.250 nan 0.000 0.523 513 N N 1.422 120.174 118.700 0.087 0.000 2.782 513 N HA -0.182 4.558 4.740 0.000 0.000 0.251 513 N C -1.146 174.349 175.510 -0.024 0.000 1.101 513 N CA 0.441 53.530 53.050 0.065 0.000 0.764 513 N CB -0.728 37.802 38.487 0.073 0.000 1.122 513 N HN 0.189 nan 8.380 nan 0.000 0.561 514 K N 1.040 121.420 120.400 -0.034 0.000 2.297 514 K HA 0.255 4.575 4.320 0.000 0.000 0.286 514 K C 0.098 176.663 176.600 -0.057 0.000 1.053 514 K CA -0.520 55.742 56.287 -0.043 0.000 0.940 514 K CB 0.873 33.353 32.500 -0.033 0.000 1.019 514 K HN 0.011 nan 8.250 nan 0.000 0.475 515 L N 2.544 123.728 121.223 -0.065 0.000 2.485 515 L HA -0.037 4.303 4.340 0.000 0.000 0.275 515 L C 0.870 177.710 176.870 -0.049 0.000 1.207 515 L CA 0.581 55.374 54.840 -0.077 0.000 0.855 515 L CB 0.540 42.542 42.059 -0.095 0.000 1.114 515 L HN 0.743 nan 8.230 nan 0.000 0.485 516 S N 3.141 118.813 115.700 -0.046 0.000 2.608 516 S HA 0.293 4.763 4.470 0.000 0.000 0.261 516 S C -1.803 172.757 174.600 -0.066 0.000 1.314 516 S CA -0.926 57.250 58.200 -0.040 0.000 0.992 516 S CB 0.454 63.630 63.200 -0.039 0.000 0.935 516 S HN 0.509 nan 8.310 nan 0.000 0.564 517 P HA -0.102 nan 4.420 nan 0.000 0.215 517 P C 1.703 178.879 177.300 -0.208 0.000 1.153 517 P CA 0.720 63.757 63.100 -0.106 0.000 0.853 517 P CB -0.114 31.514 31.700 -0.121 0.000 0.788 518 V N -0.098 119.556 119.914 -0.433 0.000 2.427 518 V HA -0.244 3.876 4.120 0.000 0.000 0.248 518 V C 2.050 178.081 176.094 -0.104 0.000 1.051 518 V CA 1.973 63.995 62.300 -0.464 0.000 1.048 518 V CB -0.853 30.674 31.823 -0.493 0.000 0.666 518 V HN 0.084 nan 8.190 nan 0.000 0.456 519 E N 0.223 120.366 120.200 -0.094 0.000 2.047 519 E HA -0.157 4.193 4.350 0.000 0.000 0.191 519 E C 2.306 178.878 176.600 -0.046 0.000 0.987 519 E CA 1.355 57.710 56.400 -0.074 0.000 0.799 519 E CB -0.417 29.216 29.700 -0.111 0.000 0.752 519 E HN 0.674 nan 8.360 nan 0.000 0.449 520 A N 1.372 124.174 122.820 -0.031 0.000 1.933 520 A HA -0.208 4.112 4.320 0.000 0.000 0.218 520 A C 2.303 179.926 177.584 0.065 0.000 1.175 520 A CA 1.920 53.959 52.037 0.003 0.000 0.628 520 A CB -0.666 18.337 19.000 0.006 0.000 0.814 520 A HN 0.332 nan 8.150 nan 0.000 0.444 521 S N -0.347 115.432 115.700 0.131 0.000 2.447 521 S HA -0.008 4.462 4.470 0.000 0.000 0.233 521 S C 1.729 176.451 174.600 0.205 0.000 1.006 521 S CA 1.224 59.565 58.200 0.236 0.000 0.957 521 S CB -0.558 62.924 63.200 0.469 0.000 0.773 521 S HN 0.447 nan 8.310 nan 0.000 0.507 522 L N 0.889 122.199 121.223 0.144 0.000 2.313 522 L HA 0.172 4.512 4.340 0.000 0.000 0.214 522 L C 0.332 177.240 176.870 0.065 0.000 1.119 522 L CA 0.058 54.965 54.840 0.112 0.000 0.809 522 L CB -0.301 41.805 42.059 0.078 0.000 0.933 522 L HN 0.302 nan 8.230 nan 0.000 0.449 523 I N 0.934 121.532 120.570 0.047 0.000 2.598 523 I HA 0.059 4.230 4.170 0.000 0.000 0.284 523 I C 1.435 177.578 176.117 0.043 0.000 1.140 523 I CA 1.018 62.332 61.300 0.024 0.000 1.420 523 I CB -0.200 37.805 38.000 0.007 0.000 1.387 523 I HN 0.357 nan 8.210 nan 0.000 0.553 524 G N 4.547 113.360 108.800 0.022 0.000 2.194 524 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 524 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 524 G C 0.469 175.337 174.900 -0.053 0.000 0.987 524 G CA -0.010 45.107 45.100 0.027 0.000 0.635 524 G HN 0.574 nan 8.290 nan 0.000 0.520 525 T N 4.538 119.039 114.554 -0.088 0.000 2.853 525 T HA 0.465 4.815 4.350 0.000 0.000 0.298 525 T C -1.727 172.814 174.700 -0.264 0.000 0.978 525 T CA 0.068 62.014 62.100 -0.256 0.000 1.152 525 T CB 1.797 70.618 68.868 -0.077 0.000 0.914 525 T HN 0.331 nan 8.240 nan 0.000 0.539 526 P HA 0.335 nan 4.420 nan 0.000 0.278 526 P C -1.104 176.136 177.300 -0.099 0.000 1.238 526 P CA -0.459 62.504 63.100 -0.230 0.000 0.794 526 P CB 0.901 32.430 31.700 -0.285 0.000 0.955 527 V N 2.537 122.445 119.914 -0.009 0.000 2.419 527 V HA 0.298 4.418 4.120 0.000 0.000 0.287 527 V C 1.239 177.364 176.094 0.051 0.000 1.017 527 V CA -0.270 62.050 62.300 0.034 0.000 0.844 527 V CB 0.904 32.749 31.823 0.036 0.000 1.011 527 V HN 0.691 nan 8.190 nan 0.000 0.429 528 A N 3.146 126.016 122.820 0.082 0.000 1.930 528 A HA 0.057 4.377 4.320 0.000 0.000 0.215 528 A C 0.888 178.469 177.584 -0.005 0.000 1.176 528 A CA 1.338 53.416 52.037 0.068 0.000 0.632 528 A CB 0.013 19.090 19.000 0.129 0.000 0.819 528 A HN 0.721 nan 8.150 nan 0.000 0.445 529 D N -1.920 118.455 120.400 -0.041 0.000 2.386 529 D HA 0.556 5.196 4.640 0.000 0.000 0.247 529 D C 0.549 176.751 176.300 -0.163 0.000 1.336 529 D CA 0.231 54.153 54.000 -0.130 0.000 0.976 529 D CB 1.306 41.960 40.800 -0.244 0.000 1.257 529 D HN 0.055 nan 8.370 nan 0.000 0.570 530 A N 3.959 126.625 122.820 -0.256 0.000 2.070 530 A HA -0.141 4.179 4.320 0.000 0.000 0.220 530 A C 1.718 179.112 177.584 -0.317 0.000 1.159 530 A CA 1.151 52.952 52.037 -0.394 0.000 0.656 530 A CB -0.122 18.300 19.000 -0.962 0.000 0.800 530 A HN 0.552 nan 8.150 nan 0.000 0.453 531 K N -0.836 119.408 120.400 -0.259 0.000 2.366 531 K HA 0.041 4.361 4.320 0.000 0.000 0.198 531 K C 0.250 176.685 176.600 -0.274 0.000 1.044 531 K CA 0.631 56.796 56.287 -0.202 0.000 0.973 531 K CB 0.137 32.553 32.500 -0.140 0.000 0.767 531 K HN 0.308 nan 8.250 nan 0.000 0.475 532 R N 1.186 121.461 120.500 -0.374 0.000 2.653 532 R HA 0.127 4.467 4.340 0.000 0.000 0.269 532 R C -2.630 173.268 176.300 -0.670 0.000 1.603 532 R CA -1.083 54.515 56.100 -0.837 0.000 1.671 532 R CB 1.128 31.214 30.300 -0.356 0.000 1.300 532 R HN -0.050 nan 8.270 nan 0.000 0.668 533 P HA 0.010 nan 4.420 nan 0.000 0.225 533 P C 0.899 178.183 177.300 -0.027 0.000 1.813 533 P CA 0.038 63.047 63.100 -0.151 0.000 1.013 533 P CB 0.815 32.469 31.700 -0.077 0.000 1.961 534 V N 2.202 122.098 119.914 -0.031 0.000 2.594 534 V HA -0.246 3.874 4.120 0.000 0.000 0.253 534 V C 1.964 178.009 176.094 -0.082 0.000 1.069 534 V CA 2.082 64.408 62.300 0.044 0.000 1.082 534 V CB -0.616 31.158 31.823 -0.082 0.000 0.680 534 V HN 0.174 nan 8.190 nan 0.000 0.469 535 E N 0.268 120.476 120.200 0.014 0.000 2.106 535 E HA -0.155 4.195 4.350 0.000 0.000 0.192 535 E C 1.987 178.685 176.600 0.162 0.000 0.984 535 E CA 1.833 58.341 56.400 0.181 0.000 0.806 535 E CB -0.290 29.589 29.700 0.298 0.000 0.750 535 E HN 0.665 nan 8.360 nan 0.000 0.458 536 I N 0.565 121.189 120.570 0.090 0.000 2.226 536 I HA -0.283 3.887 4.170 0.000 0.000 0.245 536 I C 2.125 178.247 176.117 0.008 0.000 1.100 536 I CA 1.021 62.366 61.300 0.075 0.000 1.374 536 I CB -0.295 37.741 38.000 0.059 0.000 1.057 536 I HN 0.116 nan 8.210 nan 0.000 0.413 537 L N 0.177 121.365 121.223 -0.059 0.000 2.046 537 L HA -0.211 4.129 4.340 0.000 0.000 0.208 537 L C 2.792 179.536 176.870 -0.210 0.000 1.077 537 L CA 1.412 56.103 54.840 -0.249 0.000 0.747 537 L CB -0.652 41.309 42.059 -0.163 0.000 0.896 537 L HN 0.200 nan 8.230 nan 0.000 0.432 538 R N -0.659 119.714 120.500 -0.212 0.000 2.083 538 R HA -0.149 4.191 4.340 0.000 0.000 0.237 538 R C 2.320 178.646 176.300 0.044 0.000 1.137 538 R CA 1.999 57.931 56.100 -0.279 0.000 0.951 538 R CB -0.676 29.029 30.300 -0.992 0.000 0.851 538 R HN 0.308 nan 8.270 nan 0.000 0.434 539 T N 0.507 115.141 114.554 0.133 0.000 2.770 539 T HA -0.062 4.288 4.350 0.000 0.000 0.263 539 T C 1.994 176.850 174.700 0.260 0.000 1.039 539 T CA 1.146 63.399 62.100 0.255 0.000 1.142 539 T CB -0.083 68.998 68.868 0.356 0.000 0.868 539 T HN -0.022 nan 8.240 nan 0.000 0.435 540 V N 1.132 121.160 119.914 0.191 0.000 2.287 540 V HA -0.229 3.891 4.120 0.000 0.000 0.248 540 V C 2.142 178.371 176.094 0.224 0.000 1.053 540 V CA 1.838 64.268 62.300 0.217 0.000 1.027 540 V CB -0.712 31.123 31.823 0.022 0.000 0.646 540 V HN 0.659 nan 8.190 nan 0.000 0.447 541 H N 0.163 119.280 119.070 0.077 0.000 2.457 541 H HA -0.114 4.442 4.556 0.000 0.000 0.294 541 H C 2.461 177.647 175.328 -0.237 0.000 1.064 541 H CA 1.154 57.160 56.048 -0.070 0.000 1.330 541 H CB 0.030 29.662 29.762 -0.217 0.000 1.395 541 H HN 0.600 nan 8.280 nan 0.000 0.541 542 S N 0.435 116.094 115.700 -0.067 0.000 2.419 542 S HA -0.171 4.299 4.470 0.000 0.000 0.233 542 S C 1.523 176.023 174.600 -0.167 0.000 1.016 542 S CA 0.947 59.092 58.200 -0.092 0.000 0.974 542 S CB -0.497 62.697 63.200 -0.011 0.000 0.786 542 S HN 0.274 nan 8.310 nan 0.000 0.492 543 F N 1.850 121.818 119.950 0.031 0.000 2.780 543 F HA 0.247 4.774 4.527 0.000 0.000 0.299 543 F C 0.879 176.647 175.800 -0.053 0.000 1.146 543 F CA 0.131 58.139 58.000 0.012 0.000 1.428 543 F CB -0.538 38.495 39.000 0.055 0.000 1.115 543 F HN 0.144 nan 8.300 nan 0.000 0.583 544 D N 0.374 120.798 120.400 0.041 0.000 2.812 544 D HA -0.149 4.491 4.640 0.000 0.000 0.237 544 D C -2.603 173.747 176.300 0.084 0.000 1.162 544 D CA -0.153 53.784 54.000 -0.105 0.000 0.740 544 D CB -0.453 40.060 40.800 -0.478 0.000 1.000 544 D HN 0.088 nan 8.370 nan 0.000 0.416 545 P HA 0.161 nan 4.420 nan 0.000 0.269 545 P C -0.222 177.161 177.300 0.138 0.000 1.209 545 P CA -0.554 62.639 63.100 0.154 0.000 0.776 545 P CB 1.165 32.964 31.700 0.164 0.000 0.876 546 C N 5.348 124.727 119.300 0.132 0.000 2.547 546 C HA 0.327 4.787 4.460 0.000 0.000 0.327 546 C C 1.299 176.372 174.990 0.138 0.000 1.076 546 C CA -0.502 58.593 59.018 0.129 0.000 1.390 546 C CB -0.982 26.841 27.740 0.139 0.000 1.918 546 C HN 0.465 nan 8.230 nan 0.000 0.438 547 I N 3.857 124.500 120.570 0.121 0.000 2.716 547 I HA 0.043 4.213 4.170 0.000 0.000 0.259 547 I C 2.516 178.716 176.117 0.138 0.000 1.172 547 I CA 1.495 62.879 61.300 0.139 0.000 1.478 547 I CB -1.594 36.494 38.000 0.146 0.000 1.104 547 I HN 0.771 nan 8.210 nan 0.000 0.439 548 A N 0.520 123.406 122.820 0.110 0.000 1.902 548 A HA -0.221 4.099 4.320 0.000 0.000 0.217 548 A C 2.616 180.281 177.584 0.136 0.000 1.181 548 A CA 1.861 53.957 52.037 0.098 0.000 0.623 548 A CB -1.194 17.850 19.000 0.073 0.000 0.818 548 A HN 0.466 nan 8.150 nan 0.000 0.443 549 C N -1.119 118.287 119.300 0.177 0.000 2.413 549 C HA -0.042 4.418 4.460 0.000 0.000 0.277 549 C C 3.035 178.230 174.990 0.343 0.000 1.228 549 C CA 0.942 60.116 59.018 0.261 0.000 1.731 549 C CB -1.581 26.332 27.740 0.288 0.000 2.042 549 C HN 0.709 nan 8.230 nan 0.000 0.468 550 G N -0.605 108.346 108.800 0.252 0.000 2.422 550 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 550 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 550 G C 1.564 176.561 174.900 0.162 0.000 1.146 550 G CA 1.473 46.712 45.100 0.232 0.000 0.769 550 G HN 0.441 nan 8.290 nan 0.000 0.547 551 V N 1.225 121.182 119.914 0.072 0.000 2.672 551 V HA 0.134 4.254 4.120 0.000 0.000 0.242 551 V C 1.122 176.862 176.094 -0.590 0.000 1.059 551 V CA 0.677 62.910 62.300 -0.112 0.000 1.081 551 V CB -0.689 31.222 31.823 0.146 0.000 0.752 551 V HN 0.762 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.079 119.070 0.016 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.987 56.048 -0.102 0.000 1.023 552 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496