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 1ubr_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 0.000 174.610 174.600 0.016 0.000 1.055 19 S CA 0.000 58.203 58.200 0.005 0.000 1.107 19 S CB 0.000 63.204 63.200 0.007 0.000 0.593 20 S N 1.372 117.087 115.700 0.025 0.000 2.737 20 S HA 0.184 4.654 4.470 0.000 0.000 0.249 20 S C -0.260 174.385 174.600 0.075 0.000 1.415 20 S CA 0.078 58.311 58.200 0.055 0.000 0.967 20 S CB -0.334 62.896 63.200 0.051 0.000 0.937 20 S HN 0.552 nan 8.310 nan 0.000 0.574 21 Y N 0.656 120.952 120.300 -0.007 0.000 2.425 21 Y HA 0.391 4.941 4.550 0.000 0.000 0.331 21 Y C -0.132 175.764 175.900 -0.008 0.000 1.157 21 Y CA -0.011 58.084 58.100 -0.008 0.000 1.372 21 Y CB 0.363 38.817 38.460 -0.010 0.000 1.253 21 Y HN 0.564 nan 8.280 nan 0.000 0.536 22 S N 3.797 119.032 115.700 -0.775 0.000 2.502 22 S HA 0.863 5.333 4.470 0.000 0.000 0.304 22 S C -0.299 173.669 174.600 -1.052 0.000 1.097 22 S CA -0.077 57.728 58.200 -0.658 0.000 1.045 22 S CB 1.363 64.373 63.200 -0.317 0.000 1.019 22 S HN 1.286 nan 8.310 nan 0.000 0.481 23 G N 3.146 111.570 108.800 -0.627 0.000 2.357 23 G HA2 0.203 4.163 3.960 0.000 0.000 0.289 23 G HA3 0.203 4.163 3.960 0.000 0.000 0.289 23 G C -3.632 171.310 174.900 0.070 0.000 1.302 23 G CA -0.869 44.050 45.100 -0.302 0.000 0.936 23 G HN 0.470 nan 8.290 nan 0.000 0.513 24 P HA 0.665 nan 4.420 nan 0.000 0.281 24 P C -0.628 176.812 177.300 0.234 0.000 1.249 24 P CA -0.299 62.903 63.100 0.171 0.000 0.810 24 P CB 1.501 33.260 31.700 0.097 0.000 1.008 25 I N 1.087 121.748 120.570 0.152 0.000 2.582 25 I HA 0.367 4.537 4.170 0.000 0.000 0.292 25 I C -0.446 175.718 176.117 0.079 0.000 1.066 25 I CA -1.161 60.188 61.300 0.082 0.000 1.053 25 I CB 2.538 40.560 38.000 0.037 0.000 1.241 25 I HN -0.008 nan 8.210 nan 0.000 0.421 26 V N 6.317 126.272 119.914 0.068 0.000 2.604 26 V HA 0.466 4.586 4.120 0.000 0.000 0.305 26 V C -0.407 175.736 176.094 0.082 0.000 1.043 26 V CA -0.689 61.660 62.300 0.082 0.000 0.888 26 V CB 2.361 34.233 31.823 0.083 0.000 0.995 26 V HN 0.409 nan 8.190 nan 0.000 0.429 27 V N 3.424 123.395 119.914 0.095 0.000 2.325 27 V HA 0.571 4.691 4.120 0.000 0.000 0.280 27 V C -0.957 175.204 176.094 0.111 0.000 1.016 27 V CA -0.269 62.094 62.300 0.105 0.000 0.818 27 V CB 1.401 33.287 31.823 0.105 0.000 1.019 27 V HN 0.925 nan 8.190 nan 0.000 0.434 28 D N 5.471 125.938 120.400 0.111 0.000 2.470 28 D HA 0.423 5.063 4.640 0.000 0.000 0.233 28 D C -2.365 174.001 176.300 0.110 0.000 1.372 28 D CA -0.650 53.422 54.000 0.120 0.000 0.994 28 D CB 2.525 43.398 40.800 0.121 0.000 1.377 28 D HN 0.417 nan 8.370 nan 0.000 0.586 29 P HA 0.304 nan 4.420 nan 0.000 0.282 29 P C -0.379 176.991 177.300 0.117 0.000 1.249 29 P CA -0.569 62.612 63.100 0.135 0.000 0.806 29 P CB 1.268 33.053 31.700 0.142 0.000 0.984 30 V N 3.333 123.320 119.914 0.121 0.000 2.415 30 V HA 0.100 4.221 4.120 0.000 0.000 0.267 30 V C 1.355 177.525 176.094 0.127 0.000 1.042 30 V CA 0.051 62.414 62.300 0.106 0.000 1.000 30 V CB -0.117 31.760 31.823 0.090 0.000 1.015 30 V HN 0.862 nan 8.190 nan 0.000 0.478 31 T N 2.475 117.103 114.554 0.125 0.000 2.810 31 T HA 0.495 4.845 4.350 0.000 0.000 0.277 31 T C 0.602 175.422 174.700 0.200 0.000 0.973 31 T CA -0.761 61.408 62.100 0.116 0.000 0.949 31 T CB 0.462 69.362 68.868 0.052 0.000 1.075 31 T HN 0.610 nan 8.240 nan 0.000 0.537 32 R N -0.060 120.491 120.500 0.085 0.000 3.416 32 R HA -0.139 4.201 4.340 0.000 0.000 0.263 32 R C -0.099 176.211 176.300 0.017 0.000 1.053 32 R CA 0.823 56.913 56.100 -0.016 0.000 0.705 32 R CB -2.145 28.046 30.300 -0.182 0.000 1.124 32 R HN 0.791 nan 8.270 nan 0.000 0.444 33 I N -4.566 116.073 120.570 0.114 0.000 3.264 33 I HA 0.554 4.724 4.170 0.000 0.000 0.315 33 I C -0.115 176.049 176.117 0.079 0.000 1.154 33 I CA -1.235 60.150 61.300 0.142 0.000 0.962 33 I CB 1.972 40.087 38.000 0.191 0.000 1.265 33 I HN -0.218 nan 8.210 nan 0.000 0.463 34 E N 1.810 122.061 120.200 0.085 0.000 2.283 34 E HA 0.566 4.916 4.350 0.000 0.000 0.278 34 E C 0.125 176.727 176.600 0.004 0.000 1.027 34 E CA 0.986 57.410 56.400 0.040 0.000 0.843 34 E CB 1.206 30.948 29.700 0.070 0.000 1.062 34 E HN 1.051 nan 8.360 nan 0.000 0.401 35 G N 3.666 112.397 108.800 -0.116 0.000 2.698 35 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 35 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 35 G C -1.076 173.646 174.900 -0.297 0.000 1.345 35 G CA -0.310 44.656 45.100 -0.222 0.000 0.871 35 G HN 0.751 nan 8.290 nan 0.000 0.540 36 H N -0.478 118.666 119.070 0.123 0.000 2.661 36 H HA 0.647 5.203 4.556 0.000 0.000 0.290 36 H C 0.255 175.679 175.328 0.160 0.000 1.082 36 H CA -0.596 55.532 56.048 0.133 0.000 1.234 36 H CB 1.210 31.050 29.762 0.129 0.000 1.387 36 H HN 0.475 nan 8.280 nan 0.000 0.476 37 L N 3.365 124.727 121.223 0.231 0.000 2.365 37 L HA 0.522 4.862 4.340 0.000 0.000 0.273 37 L C -0.589 176.394 176.870 0.188 0.000 1.000 37 L CA -0.904 54.056 54.840 0.200 0.000 0.819 37 L CB 1.718 43.870 42.059 0.155 0.000 1.284 37 L HN 0.567 nan 8.230 nan 0.000 0.418 38 R N 5.428 126.042 120.500 0.190 0.000 2.343 38 R HA 0.519 4.859 4.340 0.000 0.000 0.320 38 R C -1.389 175.003 176.300 0.153 0.000 0.956 38 R CA -0.679 55.523 56.100 0.169 0.000 0.836 38 R CB 1.259 31.671 30.300 0.186 0.000 1.151 38 R HN 0.485 nan 8.270 nan 0.000 0.450 39 I N 4.036 124.684 120.570 0.130 0.000 2.354 39 I HA 0.277 4.447 4.170 0.000 0.000 0.292 39 I C -0.195 175.997 176.117 0.125 0.000 0.989 39 I CA -0.475 60.897 61.300 0.120 0.000 1.188 39 I CB 1.800 39.855 38.000 0.092 0.000 1.342 39 I HN 0.719 nan 8.210 nan 0.000 0.457 40 E N 5.711 126.000 120.200 0.149 0.000 2.187 40 E HA 0.599 4.949 4.350 0.000 0.000 0.268 40 E C -0.913 175.787 176.600 0.167 0.000 0.896 40 E CA -0.675 55.821 56.400 0.160 0.000 0.766 40 E CB 2.868 32.679 29.700 0.185 0.000 1.142 40 E HN 0.438 nan 8.360 nan 0.000 0.408 41 V N -0.600 119.390 119.914 0.126 0.000 3.040 41 V HA 0.550 4.670 4.120 0.000 0.000 0.312 41 V C -0.662 175.492 176.094 0.101 0.000 1.115 41 V CA -1.047 61.312 62.300 0.099 0.000 0.998 41 V CB 2.064 33.929 31.823 0.069 0.000 1.042 41 V HN 0.602 nan 8.190 nan 0.000 0.433 42 E N 1.082 121.325 120.200 0.072 0.000 2.151 42 E HA 0.630 4.980 4.350 0.000 0.000 0.275 42 E C -1.090 175.538 176.600 0.045 0.000 0.936 42 E CA -0.584 55.849 56.400 0.055 0.000 0.777 42 E CB 2.311 32.028 29.700 0.029 0.000 1.108 42 E HN 0.784 nan 8.360 nan 0.000 0.401 43 V N 2.482 122.433 119.914 0.060 0.000 2.628 43 V HA 0.475 4.595 4.120 0.000 0.000 0.306 43 V C -1.139 174.938 176.094 -0.030 0.000 1.045 43 V CA -0.471 61.860 62.300 0.052 0.000 0.905 43 V CB 1.860 33.778 31.823 0.158 0.000 0.997 43 V HN 0.793 nan 8.190 nan 0.000 0.436 44 E N 4.510 124.695 120.200 -0.025 0.000 2.216 44 E HA 0.419 4.769 4.350 0.000 0.000 0.260 44 E C -0.217 176.363 176.600 -0.032 0.000 0.880 44 E CA -0.558 55.811 56.400 -0.052 0.000 0.765 44 E CB 0.828 30.504 29.700 -0.040 0.000 1.174 44 E HN 0.859 nan 8.360 nan 0.000 0.417 45 N N 3.434 122.108 118.700 -0.044 0.000 2.740 45 N HA -0.212 4.528 4.740 0.000 0.000 0.248 45 N C 0.455 175.973 175.510 0.013 0.000 1.062 45 N CA 1.629 54.670 53.050 -0.015 0.000 0.704 45 N CB -1.209 37.271 38.487 -0.013 0.000 0.968 45 N HN 0.960 nan 8.380 nan 0.000 0.547 46 G N -1.669 107.157 108.800 0.042 0.000 2.162 46 G HA2 -0.350 3.611 3.960 0.000 0.000 0.260 46 G HA3 -0.350 3.611 3.960 0.000 0.000 0.260 46 G C -0.026 174.894 174.900 0.033 0.000 0.976 46 G CA 0.914 46.054 45.100 0.067 0.000 0.655 46 G HN 0.564 nan 8.290 nan 0.000 0.533 47 K N -0.330 120.080 120.400 0.017 0.000 2.422 47 K HA 0.605 4.925 4.320 0.000 0.000 0.251 47 K C 0.110 176.712 176.600 0.002 0.000 0.933 47 K CA -1.015 55.266 56.287 -0.010 0.000 0.798 47 K CB 2.991 35.478 32.500 -0.022 0.000 1.238 47 K HN 0.028 nan 8.250 nan 0.000 0.428 48 V N 3.596 123.507 119.914 -0.006 0.000 2.585 48 V HA -0.029 4.091 4.120 0.000 0.000 0.296 48 V C 1.252 177.343 176.094 -0.006 0.000 1.035 48 V CA 0.598 62.901 62.300 0.006 0.000 1.084 48 V CB 0.717 32.544 31.823 0.008 0.000 0.953 48 V HN 0.848 nan 8.190 nan 0.000 0.483 49 K N 4.192 124.586 120.400 -0.010 0.000 2.391 49 K HA 0.243 4.563 4.320 0.000 0.000 0.197 49 K C 0.451 177.024 176.600 -0.044 0.000 1.087 49 K CA 0.024 56.297 56.287 -0.023 0.000 1.012 49 K CB 0.551 33.039 32.500 -0.021 0.000 0.925 49 K HN 0.722 nan 8.250 nan 0.000 0.547 50 N N -0.515 118.153 118.700 -0.053 0.000 2.598 50 N HA 0.468 5.208 4.740 0.000 0.000 0.263 50 N C -2.196 173.230 175.510 -0.139 0.000 1.254 50 N CA -0.629 52.348 53.050 -0.121 0.000 0.863 50 N CB 2.261 40.684 38.487 -0.108 0.000 1.586 50 N HN 0.175 nan 8.380 nan 0.000 0.491 51 A N 1.714 124.346 122.820 -0.313 0.000 2.547 51 A HA 0.642 4.962 4.320 0.000 0.000 0.297 51 A C -2.251 174.996 177.584 -0.562 0.000 1.056 51 A CA -0.345 51.543 52.037 -0.249 0.000 0.688 51 A CB 0.981 19.910 19.000 -0.117 0.000 1.282 51 A HN 0.599 nan 8.150 nan 0.000 0.400 52 Y N 0.342 120.572 120.300 -0.117 0.000 2.406 52 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 52 Y C 0.557 176.437 175.900 -0.033 0.000 0.975 52 Y CA -0.468 57.498 58.100 -0.224 0.000 1.056 52 Y CB 2.668 40.852 38.460 -0.461 0.000 1.210 52 Y HN 0.595 nan 8.280 nan 0.000 0.448 53 S N 2.447 118.295 115.700 0.247 0.000 2.461 53 S HA 0.403 4.873 4.470 0.000 0.000 0.322 53 S C -0.685 174.086 174.600 0.286 0.000 1.063 53 S CA -0.399 57.930 58.200 0.214 0.000 1.120 53 S CB 0.236 63.509 63.200 0.121 0.000 0.968 53 S HN 0.580 nan 8.310 nan 0.000 0.467 54 S N 4.288 120.128 115.700 0.234 0.000 2.498 54 S HA 0.523 4.993 4.470 0.000 0.000 0.324 54 S C -0.429 174.294 174.600 0.205 0.000 1.071 54 S CA -0.553 57.765 58.200 0.198 0.000 1.113 54 S CB 0.585 63.907 63.200 0.204 0.000 0.976 54 S HN 0.633 nan 8.310 nan 0.000 0.462 55 S N 3.353 119.169 115.700 0.194 0.000 2.475 55 S HA 0.335 4.805 4.470 0.000 0.000 0.281 55 S C 1.031 175.942 174.600 0.520 0.000 1.198 55 S CA -0.556 57.828 58.200 0.308 0.000 1.063 55 S CB 1.142 64.509 63.200 0.279 0.000 0.972 55 S HN 0.882 nan 8.310 nan 0.000 0.486 56 T N 0.435 115.295 114.554 0.510 0.000 3.182 56 T HA 0.394 4.745 4.350 0.000 0.000 0.277 56 T C -0.188 174.783 174.700 0.453 0.000 1.013 56 T CA -0.317 62.136 62.100 0.588 0.000 0.900 56 T CB -0.360 68.737 68.868 0.381 0.000 1.098 56 T HN 0.334 nan 8.240 nan 0.000 0.543 57 L N 1.084 122.534 121.223 0.378 0.000 2.385 57 L HA 0.841 5.181 4.340 0.000 0.000 0.273 57 L C -1.740 175.106 176.870 -0.041 0.000 0.990 57 L CA -1.389 53.512 54.840 0.102 0.000 0.821 57 L CB 2.007 44.164 42.059 0.164 0.000 1.279 57 L HN 0.241 nan 8.230 nan 0.000 0.412 58 F N 4.376 123.952 119.950 -0.623 0.000 2.495 58 F HA 0.618 5.145 4.527 0.000 0.000 0.327 58 F C 0.563 176.131 175.800 -0.386 0.000 1.103 58 F CA -0.311 57.300 58.000 -0.649 0.000 0.949 58 F CB 1.838 39.967 39.000 -1.452 0.000 1.142 58 F HN 0.632 nan 8.300 nan 0.000 0.457 59 R N 2.401 122.344 120.500 -0.928 0.000 2.194 59 R HA 0.313 4.653 4.340 0.000 0.000 0.194 59 R C 0.568 176.290 176.300 -0.963 0.000 0.985 59 R CA 0.348 56.029 56.100 -0.700 0.000 1.104 59 R CB 0.487 30.575 30.300 -0.352 0.000 1.092 59 R HN 0.958 nan 8.270 nan 0.000 0.555 60 G N 1.641 109.609 108.800 -1.387 0.000 2.203 60 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 60 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 60 G C 0.526 175.266 174.900 -0.268 0.000 1.058 60 G CA -0.044 44.554 45.100 -0.836 0.000 0.781 60 G HN 0.146 nan 8.290 nan 0.000 0.496 61 L N -0.744 120.360 121.223 -0.199 0.000 2.131 61 L HA -0.080 4.260 4.340 0.000 0.000 0.210 61 L C 2.718 179.544 176.870 -0.073 0.000 1.092 61 L CA 2.055 56.839 54.840 -0.095 0.000 0.759 61 L CB -0.378 41.642 42.059 -0.066 0.000 0.903 61 L HN 0.479 nan 8.230 nan 0.000 0.435 62 E N 0.417 120.626 120.200 0.014 0.000 2.153 62 E HA -0.188 4.162 4.350 0.000 0.000 0.194 62 E C 2.238 178.858 176.600 0.032 0.000 0.988 62 E CA 1.063 57.497 56.400 0.057 0.000 0.811 62 E CB -0.060 29.729 29.700 0.148 0.000 0.746 62 E HN 0.497 nan 8.360 nan 0.000 0.466 63 I N 0.669 121.265 120.570 0.044 0.000 2.252 63 I HA -0.238 3.932 4.170 0.000 0.000 0.245 63 I C 2.223 178.327 176.117 -0.022 0.000 1.102 63 I CA 0.991 62.318 61.300 0.044 0.000 1.385 63 I CB -0.168 37.891 38.000 0.099 0.000 1.064 63 I HN 0.089 nan 8.210 nan 0.000 0.414 64 I N 0.485 121.016 120.570 -0.065 0.000 2.361 64 I HA -0.264 3.906 4.170 0.000 0.000 0.251 64 I C 2.294 178.252 176.117 -0.264 0.000 1.133 64 I CA 1.286 62.514 61.300 -0.119 0.000 1.413 64 I CB -0.153 37.800 38.000 -0.078 0.000 1.073 64 I HN 0.218 nan 8.210 nan 0.000 0.424 65 L N 0.296 121.337 121.223 -0.303 0.000 2.291 65 L HA -0.079 4.262 4.340 0.000 0.000 0.214 65 L C 0.982 177.722 176.870 -0.217 0.000 1.120 65 L CA 0.544 55.138 54.840 -0.410 0.000 0.799 65 L CB -0.361 41.464 42.059 -0.391 0.000 0.925 65 L HN 0.095 nan 8.230 nan 0.000 0.446 66 K N 0.483 120.822 120.400 -0.102 0.000 2.484 66 K HA 0.114 4.434 4.320 0.000 0.000 0.280 66 K C 1.096 177.669 176.600 -0.046 0.000 1.013 66 K CA 0.756 57.022 56.287 -0.034 0.000 1.029 66 K CB 0.255 32.755 32.500 -0.001 0.000 0.902 66 K HN 0.267 nan 8.250 nan 0.000 0.481 67 G N 2.571 111.361 108.800 -0.018 0.000 2.199 67 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 67 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 67 G C 0.170 175.058 174.900 -0.020 0.000 0.982 67 G CA -0.118 44.975 45.100 -0.011 0.000 0.632 67 G HN 0.580 nan 8.290 nan 0.000 0.529 68 R N 0.373 120.839 120.500 -0.057 0.000 2.541 68 R HA 0.428 4.768 4.340 0.000 0.000 0.263 68 R C -0.251 176.046 176.300 -0.006 0.000 1.112 68 R CA -0.521 55.543 56.100 -0.059 0.000 1.170 68 R CB 0.354 30.544 30.300 -0.184 0.000 1.167 68 R HN 0.188 nan 8.270 nan 0.000 0.582 69 D N 1.168 121.586 120.400 0.029 0.000 2.417 69 D HA 0.025 4.665 4.640 0.000 0.000 0.250 69 D C -1.685 174.661 176.300 0.077 0.000 1.166 69 D CA -1.873 52.171 54.000 0.073 0.000 0.881 69 D CB 1.235 42.095 40.800 0.100 0.000 1.164 69 D HN 0.116 nan 8.370 nan 0.000 0.467 70 P HA -0.105 nan 4.420 nan 0.000 0.218 70 P C 1.064 178.419 177.300 0.090 0.000 1.146 70 P CA 1.096 64.258 63.100 0.103 0.000 0.813 70 P CB 0.204 31.976 31.700 0.120 0.000 0.778 71 R N -0.722 119.859 120.500 0.135 0.000 2.193 71 R HA -0.099 4.241 4.340 0.000 0.000 0.229 71 R C 1.174 177.567 176.300 0.156 0.000 1.110 71 R CA 1.084 57.270 56.100 0.144 0.000 0.988 71 R CB -0.560 29.883 30.300 0.237 0.000 0.871 71 R HN 0.248 nan 8.270 nan 0.000 0.458 72 D N 0.201 120.702 120.400 0.169 0.000 2.347 72 D HA 0.039 4.679 4.640 0.000 0.000 0.213 72 D C 1.625 178.059 176.300 0.224 0.000 0.985 72 D CA 0.593 54.760 54.000 0.279 0.000 0.879 72 D CB 0.101 41.077 40.800 0.293 0.000 0.919 72 D HN 0.177 nan 8.370 nan 0.000 0.526 73 A N 1.498 124.322 122.820 0.008 0.000 1.908 73 A HA -0.283 4.037 4.320 0.000 0.000 0.218 73 A C 2.152 179.658 177.584 -0.131 0.000 1.181 73 A CA 2.018 53.935 52.037 -0.199 0.000 0.627 73 A CB -0.767 17.990 19.000 -0.406 0.000 0.818 73 A HN 0.392 nan 8.150 nan 0.000 0.445 74 Q N -1.068 118.640 119.800 -0.154 0.000 2.170 74 Q HA -0.237 4.103 4.340 0.000 0.000 0.203 74 Q C 1.650 177.494 176.000 -0.261 0.000 0.976 74 Q CA 2.010 57.682 55.803 -0.219 0.000 0.858 74 Q CB -0.737 27.800 28.738 -0.337 0.000 0.907 74 Q HN 0.828 nan 8.270 nan 0.000 0.433 75 H N -0.666 118.414 119.070 0.018 0.000 2.363 75 H HA 0.006 4.562 4.556 0.000 0.000 0.301 75 H C 1.256 176.513 175.328 -0.118 0.000 1.074 75 H CA 1.536 57.549 56.048 -0.059 0.000 1.354 75 H CB -0.021 29.696 29.762 -0.076 0.000 1.397 75 H HN 0.192 nan 8.280 nan 0.000 0.516 76 F N 0.513 120.432 119.950 -0.053 0.000 2.113 76 F HA -0.182 4.345 4.527 0.000 0.000 0.297 76 F C 2.802 178.499 175.800 -0.172 0.000 1.103 76 F CA 1.591 59.519 58.000 -0.120 0.000 1.248 76 F CB -0.747 38.157 39.000 -0.160 0.000 0.999 76 F HN 0.214 nan 8.300 nan 0.000 0.475 77 T N -2.302 112.254 114.554 0.004 0.000 3.035 77 T HA -0.191 4.159 4.350 0.000 0.000 0.268 77 T C 1.792 176.464 174.700 -0.047 0.000 1.109 77 T CA 1.064 63.120 62.100 -0.073 0.000 1.119 77 T CB -0.509 68.341 68.868 -0.030 0.000 0.900 77 T HN 0.373 nan 8.240 nan 0.000 0.503 78 Q N 0.600 120.368 119.800 -0.052 0.000 2.170 78 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 78 Q C 1.770 177.632 176.000 -0.230 0.000 0.976 78 Q CA 1.016 56.767 55.803 -0.086 0.000 0.858 78 Q CB -0.028 28.619 28.738 -0.150 0.000 0.907 78 Q HN 0.326 nan 8.270 nan 0.000 0.433 79 R N -0.401 119.941 120.500 -0.263 0.000 2.328 79 R HA 0.051 4.391 4.340 0.000 0.000 0.200 79 R C 1.652 177.913 176.300 -0.065 0.000 0.983 79 R CA 0.626 56.621 56.100 -0.175 0.000 1.062 79 R CB -0.380 29.837 30.300 -0.139 0.000 0.956 79 R HN 0.220 nan 8.270 nan 0.000 0.479 80 T N -0.827 113.641 114.554 -0.144 0.000 2.759 80 T HA -0.132 4.218 4.350 0.000 0.000 0.269 80 T C 0.747 175.422 174.700 -0.042 0.000 1.042 80 T CA 1.294 63.277 62.100 -0.196 0.000 1.140 80 T CB -0.120 68.346 68.868 -0.670 0.000 0.864 80 T HN 0.381 nan 8.240 nan 0.000 0.455 81 C N -0.129 119.217 119.300 0.076 0.000 3.046 81 C HA 0.604 5.064 4.460 0.000 0.000 0.388 81 C C 1.269 176.452 174.990 0.321 0.000 1.041 81 C CA -0.538 58.594 59.018 0.190 0.000 1.241 81 C CB 0.964 28.835 27.740 0.218 0.000 1.638 81 C HN 0.478 nan 8.230 nan 0.000 0.539 82 G N 2.718 111.655 108.800 0.227 0.000 3.088 82 G HA2 0.219 4.179 3.960 0.000 0.000 0.217 82 G HA3 0.219 4.179 3.960 0.000 0.000 0.217 82 G C 0.958 175.892 174.900 0.057 0.000 1.159 82 G CA 1.002 46.146 45.100 0.075 0.000 0.760 82 G HN 0.710 nan 8.290 nan 0.000 0.550 83 V N 1.282 121.263 119.914 0.112 0.000 2.283 83 V HA -0.090 4.030 4.120 0.000 0.000 0.239 83 V C 2.382 178.564 176.094 0.147 0.000 1.035 83 V CA 1.531 63.905 62.300 0.124 0.000 1.018 83 V CB -0.556 31.338 31.823 0.118 0.000 0.658 83 V HN 0.587 nan 8.190 nan 0.000 0.459 84 C N 1.164 120.556 119.300 0.153 0.000 2.882 84 C HA 0.396 4.856 4.460 0.000 0.000 0.492 84 C C 1.167 176.276 174.990 0.199 0.000 1.279 84 C CA -0.990 58.110 59.018 0.136 0.000 1.551 84 C CB -2.449 25.343 27.740 0.087 0.000 2.037 84 C HN 0.455 nan 8.230 nan 0.000 0.625 85 T N -0.407 114.281 114.554 0.222 0.000 2.791 85 T HA 0.136 4.486 4.350 0.000 0.000 0.323 85 T C 0.585 175.493 174.700 0.347 0.000 1.082 85 T CA 1.506 63.797 62.100 0.318 0.000 1.084 85 T CB 0.073 69.084 68.868 0.239 0.000 0.992 85 T HN 1.291 nan 8.240 nan 0.000 0.547 86 Y N 0.305 120.735 120.300 0.216 0.000 2.902 86 Y HA -0.409 4.141 4.550 0.000 0.000 0.486 86 Y C 1.987 177.935 175.900 0.080 0.000 1.163 86 Y CA 2.922 61.121 58.100 0.164 0.000 2.765 86 Y CB -2.025 36.550 38.460 0.191 0.000 0.870 86 Y HN 0.880 nan 8.280 nan 0.000 0.536 87 T N -1.964 112.510 114.554 -0.134 0.000 2.759 87 T HA -0.264 4.086 4.350 0.000 0.000 0.269 87 T C 1.369 175.804 174.700 -0.442 0.000 1.042 87 T CA 1.988 63.855 62.100 -0.387 0.000 1.140 87 T CB -0.737 67.945 68.868 -0.310 0.000 0.864 87 T HN 0.761 nan 8.240 nan 0.000 0.455 88 H N 1.098 120.083 119.070 -0.142 0.000 2.436 88 H HA 0.333 4.889 4.556 0.000 0.000 0.294 88 H C 2.824 178.059 175.328 -0.155 0.000 1.048 88 H CA 1.083 57.067 56.048 -0.107 0.000 1.353 88 H CB -0.485 29.347 29.762 0.116 0.000 1.414 88 H HN 0.578 nan 8.280 nan 0.000 0.536 89 A N 1.419 124.209 122.820 -0.051 0.000 1.908 89 A HA -0.148 4.172 4.320 0.000 0.000 0.218 89 A C 2.469 179.896 177.584 -0.261 0.000 1.181 89 A CA 1.292 53.251 52.037 -0.129 0.000 0.627 89 A CB -0.697 18.270 19.000 -0.054 0.000 0.818 89 A HN 0.278 nan 8.150 nan 0.000 0.445 90 L N -0.361 120.592 121.223 -0.450 0.000 2.056 90 L HA -0.009 4.331 4.340 0.000 0.000 0.207 90 L C 2.658 179.283 176.870 -0.408 0.000 1.078 90 L CA 2.195 56.738 54.840 -0.496 0.000 0.749 90 L CB -0.811 40.782 42.059 -0.775 0.000 0.901 90 L HN 0.326 nan 8.230 nan 0.000 0.433 91 A N -1.593 120.926 122.820 -0.502 0.000 1.902 91 A HA -0.164 4.156 4.320 0.000 0.000 0.217 91 A C 2.404 179.710 177.584 -0.464 0.000 1.181 91 A CA 1.919 53.590 52.037 -0.610 0.000 0.623 91 A CB -0.918 17.456 19.000 -1.042 0.000 0.818 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 S N -0.580 114.973 115.700 -0.244 0.000 2.383 92 S HA -0.104 4.366 4.470 0.000 0.000 0.227 92 S C 2.042 176.618 174.600 -0.040 0.000 1.026 92 S CA 1.710 60.006 58.200 0.159 0.000 0.981 92 S CB -0.412 62.936 63.200 0.248 0.000 0.818 92 S HN 0.707 nan 8.310 nan 0.000 0.472 93 T N 2.003 116.460 114.554 -0.162 0.000 2.777 93 T HA -0.021 4.329 4.350 0.000 0.000 0.266 93 T C 1.868 176.429 174.700 -0.231 0.000 1.040 93 T CA 0.926 62.904 62.100 -0.203 0.000 1.141 93 T CB -0.136 68.593 68.868 -0.232 0.000 0.868 93 T HN 0.331 nan 8.240 nan 0.000 0.444 94 R N 0.115 120.461 120.500 -0.256 0.000 2.096 94 R HA -0.064 4.276 4.340 0.000 0.000 0.235 94 R C 2.864 178.983 176.300 -0.302 0.000 1.127 94 R CA 1.298 57.225 56.100 -0.287 0.000 0.968 94 R CB -0.834 29.287 30.300 -0.299 0.000 0.861 94 R HN 0.419 nan 8.270 nan 0.000 0.440 95 C N 0.104 119.242 119.300 -0.270 0.000 2.453 95 C HA -0.032 4.428 4.460 0.000 0.000 0.277 95 C C 2.538 177.424 174.990 -0.174 0.000 1.262 95 C CA 0.606 59.472 59.018 -0.254 0.000 1.718 95 C CB -0.625 26.993 27.740 -0.205 0.000 2.031 95 C HN 0.278 nan 8.230 nan 0.000 0.480 96 V N 1.284 121.116 119.914 -0.136 0.000 2.453 96 V HA -0.101 4.019 4.120 0.000 0.000 0.247 96 V C 2.275 178.217 176.094 -0.252 0.000 1.048 96 V CA 2.234 64.442 62.300 -0.154 0.000 1.049 96 V CB -0.768 30.966 31.823 -0.149 0.000 0.672 96 V HN 0.496 nan 8.190 nan 0.000 0.457 97 D N 0.472 120.697 120.400 -0.292 0.000 2.133 97 D HA -0.228 4.412 4.640 0.000 0.000 0.192 97 D C 2.109 178.300 176.300 -0.182 0.000 1.001 97 D CA 1.662 55.490 54.000 -0.285 0.000 0.844 97 D CB -0.473 40.166 40.800 -0.268 0.000 0.944 97 D HN 0.470 nan 8.370 nan 0.000 0.447 98 N N 0.622 119.189 118.700 -0.221 0.000 2.120 98 N HA -0.148 4.592 4.740 0.000 0.000 0.188 98 N C 1.749 177.252 175.510 -0.012 0.000 1.024 98 N CA 1.470 54.419 53.050 -0.168 0.000 0.852 98 N CB 0.035 38.355 38.487 -0.279 0.000 1.003 98 N HN 0.080 nan 8.380 nan 0.000 0.424 99 A N 0.701 123.493 122.820 -0.047 0.000 1.933 99 A HA -0.042 4.278 4.320 0.000 0.000 0.218 99 A C 2.345 179.944 177.584 0.025 0.000 1.175 99 A CA 1.190 53.226 52.037 -0.002 0.000 0.628 99 A CB -0.576 18.419 19.000 -0.009 0.000 0.814 99 A HN 0.220 nan 8.150 nan 0.000 0.444 100 V N -0.946 118.970 119.914 0.003 0.000 3.129 100 V HA 0.203 4.323 4.120 0.000 0.000 0.259 100 V C 1.792 177.956 176.094 0.118 0.000 1.116 100 V CA 1.074 63.416 62.300 0.071 0.000 1.127 100 V CB -0.774 31.025 31.823 -0.039 0.000 0.742 100 V HN 1.108 nan 8.190 nan 0.000 0.474 101 G N 0.498 109.367 108.800 0.114 0.000 2.147 101 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 101 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 101 G C 0.153 175.160 174.900 0.179 0.000 1.005 101 G CA 0.395 45.590 45.100 0.159 0.000 0.713 101 G HN 0.550 nan 8.290 nan 0.000 0.515 102 V N 1.284 121.282 119.914 0.139 0.000 2.567 102 V HA 0.581 4.701 4.120 0.000 0.000 0.289 102 V C 0.252 176.415 176.094 0.115 0.000 1.049 102 V CA -0.900 61.498 62.300 0.164 0.000 0.969 102 V CB 1.037 32.923 31.823 0.105 0.000 0.995 102 V HN 0.355 nan 8.190 nan 0.000 0.471 103 H N 7.252 126.396 119.070 0.125 0.000 2.623 103 H HA 0.357 4.913 4.556 0.000 0.000 0.299 103 H C 0.244 175.627 175.328 0.092 0.000 1.052 103 H CA -0.283 55.851 56.048 0.144 0.000 1.231 103 H CB 1.192 30.974 29.762 0.034 0.000 1.389 103 H HN 0.754 nan 8.280 nan 0.000 0.469 104 I N 1.215 121.861 120.570 0.127 0.000 2.882 104 I HA 0.330 4.500 4.170 0.000 0.000 0.286 104 I C -2.375 173.785 176.117 0.072 0.000 1.139 104 I CA -2.112 59.231 61.300 0.071 0.000 1.379 104 I CB 0.230 38.232 38.000 0.003 0.000 1.410 104 I HN 0.165 nan 8.210 nan 0.000 0.594 105 P HA 0.113 nan 4.420 nan 0.000 0.269 105 P C 0.080 177.392 177.300 0.020 0.000 1.215 105 P CA -0.325 62.806 63.100 0.052 0.000 0.780 105 P CB 0.538 32.274 31.700 0.060 0.000 0.898 106 K N 1.112 121.524 120.400 0.021 0.000 2.089 106 K HA -0.210 4.110 4.320 0.000 0.000 0.210 106 K C 1.496 178.089 176.600 -0.012 0.000 1.048 106 K CA 1.625 57.887 56.287 -0.041 0.000 0.926 106 K CB -0.299 32.230 32.500 0.047 0.000 0.714 106 K HN 0.422 nan 8.250 nan 0.000 0.448 107 N N 0.481 119.264 118.700 0.139 0.000 2.244 107 N HA -0.110 4.630 4.740 0.000 0.000 0.183 107 N C 1.609 177.133 175.510 0.023 0.000 1.016 107 N CA 1.127 54.306 53.050 0.215 0.000 0.866 107 N CB -0.186 38.435 38.487 0.224 0.000 0.980 107 N HN 0.194 nan 8.380 nan 0.000 0.430 108 A N 0.296 123.110 122.820 -0.011 0.000 1.930 108 A HA -0.074 4.246 4.320 0.000 0.000 0.217 108 A C 2.358 179.913 177.584 -0.049 0.000 1.175 108 A CA 1.651 53.666 52.037 -0.036 0.000 0.627 108 A CB -0.901 18.083 19.000 -0.027 0.000 0.815 108 A HN 0.237 nan 8.150 nan 0.000 0.443 109 T N -1.134 113.365 114.554 -0.092 0.000 2.746 109 T HA -0.155 4.195 4.350 0.000 0.000 0.267 109 T C 1.700 176.320 174.700 -0.133 0.000 1.039 109 T CA 1.758 63.781 62.100 -0.128 0.000 1.142 109 T CB -0.465 68.279 68.868 -0.208 0.000 0.866 109 T HN 0.604 nan 8.240 nan 0.000 0.444 110 Y N 0.760 120.992 120.300 -0.114 0.000 2.145 110 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 110 Y C 2.314 177.981 175.900 -0.389 0.000 1.145 110 Y CA 0.746 58.699 58.100 -0.245 0.000 1.148 110 Y CB -0.322 37.933 38.460 -0.342 0.000 0.981 110 Y HN 0.154 nan 8.280 nan 0.000 0.507 111 I N -0.293 120.088 120.570 -0.314 0.000 2.252 111 I HA -0.289 3.881 4.170 0.000 0.000 0.245 111 I C 2.318 178.428 176.117 -0.012 0.000 1.102 111 I CA 1.262 62.325 61.300 -0.396 0.000 1.385 111 I CB -0.355 37.388 38.000 -0.428 0.000 1.064 111 I HN 0.144 nan 8.210 nan 0.000 0.414 112 R N 0.686 121.276 120.500 0.150 0.000 2.081 112 R HA -0.151 4.189 4.340 0.000 0.000 0.235 112 R C 2.033 178.537 176.300 0.340 0.000 1.131 112 R CA 1.756 58.067 56.100 0.352 0.000 0.960 112 R CB -0.549 29.886 30.300 0.225 0.000 0.856 112 R HN 0.517 nan 8.270 nan 0.000 0.436 113 N N 0.398 119.233 118.700 0.224 0.000 2.188 113 N HA -0.112 4.628 4.740 0.000 0.000 0.184 113 N C 1.812 177.530 175.510 0.347 0.000 1.018 113 N CA 0.727 53.991 53.050 0.356 0.000 0.858 113 N CB -0.024 38.655 38.487 0.319 0.000 0.989 113 N HN 0.122 nan 8.380 nan 0.000 0.426 114 L N 0.597 121.891 121.223 0.117 0.000 2.056 114 L HA -0.122 4.218 4.340 0.000 0.000 0.207 114 L C 2.203 179.177 176.870 0.174 0.000 1.078 114 L CA 0.734 55.598 54.840 0.040 0.000 0.749 114 L CB -0.297 41.602 42.059 -0.266 0.000 0.901 114 L HN 0.040 nan 8.230 nan 0.000 0.433 115 V N -0.272 119.709 119.914 0.112 0.000 2.427 115 V HA -0.266 3.854 4.120 0.000 0.000 0.248 115 V C 2.318 178.546 176.094 0.223 0.000 1.051 115 V CA 1.424 63.736 62.300 0.019 0.000 1.048 115 V CB -0.348 31.248 31.823 -0.379 0.000 0.666 115 V HN 0.314 nan 8.190 nan 0.000 0.456 116 L N 1.370 122.898 121.223 0.507 0.000 2.056 116 L HA 0.042 4.382 4.340 0.000 0.000 0.207 116 L C 2.351 179.640 176.870 0.698 0.000 1.078 116 L CA 2.301 57.543 54.840 0.670 0.000 0.749 116 L CB -1.263 41.150 42.059 0.589 0.000 0.901 116 L HN 0.260 nan 8.230 nan 0.000 0.433 117 G N -1.025 108.183 108.800 0.681 0.000 2.418 117 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 117 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 117 G C 1.603 176.757 174.900 0.424 0.000 1.158 117 G CA 0.773 46.182 45.100 0.516 0.000 0.771 117 G HN 0.611 nan 8.290 nan 0.000 0.545 118 A N 0.290 123.328 122.820 0.363 0.000 1.933 118 A HA -0.084 4.236 4.320 0.000 0.000 0.218 118 A C 2.299 180.050 177.584 0.278 0.000 1.175 118 A CA 2.252 54.457 52.037 0.279 0.000 0.628 118 A CB -0.431 18.704 19.000 0.226 0.000 0.814 118 A HN 0.434 nan 8.150 nan 0.000 0.444 119 Q N -0.985 118.999 119.800 0.306 0.000 2.084 119 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 119 Q C 1.681 177.826 176.000 0.241 0.000 0.978 119 Q CA 2.176 58.139 55.803 0.267 0.000 0.844 119 Q CB -0.686 28.228 28.738 0.293 0.000 0.898 119 Q HN 0.687 nan 8.270 nan 0.000 0.426 120 Y N 0.092 120.489 120.300 0.161 0.000 2.165 120 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 120 Y C 1.988 177.890 175.900 0.002 0.000 1.155 120 Y CA 1.610 59.705 58.100 -0.008 0.000 1.164 120 Y CB -0.114 38.402 38.460 0.094 0.000 0.978 120 Y HN 0.121 nan 8.280 nan 0.000 0.513 121 L N -1.384 120.034 121.223 0.324 0.000 2.056 121 L HA -0.244 4.096 4.340 0.000 0.000 0.207 121 L C 2.559 179.567 176.870 0.230 0.000 1.078 121 L CA 1.661 56.675 54.840 0.290 0.000 0.749 121 L CB -0.917 41.309 42.059 0.278 0.000 0.901 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 H N 0.315 119.464 119.070 0.132 0.000 2.319 122 H HA -0.231 4.325 4.556 0.000 0.000 0.299 122 H C 1.852 177.242 175.328 0.103 0.000 1.092 122 H CA 2.194 58.295 56.048 0.088 0.000 1.302 122 H CB 0.125 29.923 29.762 0.060 0.000 1.373 122 H HN 0.305 nan 8.280 nan 0.000 0.497 123 D N -0.200 120.249 120.400 0.083 0.000 2.084 123 D HA -0.155 4.485 4.640 0.000 0.000 0.194 123 D C 2.114 178.502 176.300 0.146 0.000 0.990 123 D CA 1.111 55.148 54.000 0.062 0.000 0.826 123 D CB -0.303 40.518 40.800 0.035 0.000 0.971 123 D HN 0.442 nan 8.370 nan 0.000 0.453 124 H N 0.115 119.258 119.070 0.123 0.000 2.389 124 H HA 0.041 4.597 4.556 0.000 0.000 0.299 124 H C 2.345 177.668 175.328 -0.007 0.000 1.081 124 H CA 0.493 56.630 56.048 0.148 0.000 1.345 124 H CB -0.366 29.564 29.762 0.280 0.000 1.393 124 H HN 0.265 nan 8.280 nan 0.000 0.520 125 I N -0.383 120.224 120.570 0.061 0.000 2.179 125 I HA -0.223 3.947 4.170 0.000 0.000 0.242 125 I C 2.296 178.371 176.117 -0.071 0.000 1.088 125 I CA 0.804 62.044 61.300 -0.101 0.000 1.357 125 I CB -0.187 37.835 38.000 0.036 0.000 1.051 125 I HN 0.024 nan 8.210 nan 0.000 0.409 126 V N 0.389 120.246 119.914 -0.094 0.000 2.407 126 V HA -0.320 3.800 4.120 0.000 0.000 0.248 126 V C 2.481 178.560 176.094 -0.024 0.000 1.055 126 V CA 2.003 64.277 62.300 -0.043 0.000 1.049 126 V CB -0.969 30.796 31.823 -0.097 0.000 0.662 126 V HN 0.531 nan 8.190 nan 0.000 0.455 127 H N -0.668 118.392 119.070 -0.017 0.000 2.293 127 H HA -0.234 4.322 4.556 0.000 0.000 0.300 127 H C 2.304 177.624 175.328 -0.012 0.000 1.082 127 H CA 2.461 58.515 56.048 0.010 0.000 1.308 127 H CB -0.196 29.613 29.762 0.078 0.000 1.375 127 H HN 0.449 nan 8.280 nan 0.000 0.495 128 F N 0.514 120.337 119.950 -0.211 0.000 2.102 128 F HA -0.270 4.257 4.527 0.000 0.000 0.298 128 F C 1.928 177.458 175.800 -0.449 0.000 1.105 128 F CA 1.608 59.406 58.000 -0.337 0.000 1.239 128 F CB -0.451 38.213 39.000 -0.561 0.000 0.991 128 F HN 0.093 nan 8.300 nan 0.000 0.474 129 Y N -0.745 119.309 120.300 -0.411 0.000 2.176 129 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 129 Y C 2.507 178.136 175.900 -0.451 0.000 1.122 129 Y CA 2.146 59.922 58.100 -0.541 0.000 1.128 129 Y CB -0.949 37.041 38.460 -0.783 0.000 1.005 129 Y HN 0.114 nan 8.280 nan 0.000 0.509 130 H N -1.455 117.560 119.070 -0.092 0.000 2.562 130 H HA 0.149 4.705 4.556 0.000 0.000 0.267 130 H C 1.552 176.830 175.328 -0.084 0.000 0.959 130 H CA 0.660 56.620 56.048 -0.146 0.000 1.204 130 H CB 0.318 29.934 29.762 -0.243 0.000 1.430 130 H HN 0.214 nan 8.280 nan 0.000 0.545 131 L N -1.135 119.997 121.223 -0.152 0.000 2.445 131 L HA 0.053 4.393 4.340 0.000 0.000 0.207 131 L C 2.022 178.616 176.870 -0.461 0.000 1.053 131 L CA 0.438 55.093 54.840 -0.309 0.000 0.841 131 L CB 0.008 41.849 42.059 -0.364 0.000 1.074 131 L HN 0.282 nan 8.230 nan 0.000 0.479 132 H N 0.635 119.319 119.070 -0.644 0.000 2.451 132 H HA 0.210 4.766 4.556 0.000 0.000 0.294 132 H C 2.058 177.232 175.328 -0.257 0.000 1.028 132 H CA 0.905 56.667 56.048 -0.476 0.000 1.349 132 H CB 0.362 29.874 29.762 -0.417 0.000 1.444 132 H HN 0.171 nan 8.280 nan 0.000 0.538 133 A N 0.763 123.418 122.820 -0.276 0.000 2.019 133 A HA -0.063 4.257 4.320 0.000 0.000 0.219 133 A C 2.340 179.913 177.584 -0.019 0.000 1.164 133 A CA 0.951 52.824 52.037 -0.273 0.000 0.644 133 A CB -0.853 17.898 19.000 -0.414 0.000 0.805 133 A HN 0.419 nan 8.150 nan 0.000 0.449 134 L N -0.313 120.948 121.223 0.062 0.000 2.549 134 L HA -0.122 4.218 4.340 0.000 0.000 0.229 134 L C 1.053 178.052 176.870 0.215 0.000 1.158 134 L CA 0.551 55.506 54.840 0.192 0.000 0.842 134 L CB -0.416 41.813 42.059 0.283 0.000 0.952 134 L HN 0.257 nan 8.230 nan 0.000 0.452 135 D N -0.572 119.806 120.400 -0.037 0.000 2.347 135 D HA -0.053 4.587 4.640 0.000 0.000 0.215 135 D C 1.408 177.183 176.300 -0.875 0.000 0.976 135 D CA 1.160 54.941 54.000 -0.366 0.000 0.884 135 D CB 0.245 40.660 40.800 -0.642 0.000 0.915 135 D HN 0.324 nan 8.370 nan 0.000 0.526 136 F N -0.817 118.897 119.950 -0.394 0.000 2.819 136 F HA 0.162 4.689 4.527 0.000 0.000 0.325 136 F C 0.512 176.268 175.800 -0.074 0.000 1.041 136 F CA -0.194 57.471 58.000 -0.559 0.000 1.184 136 F CB 0.899 39.487 39.000 -0.688 0.000 1.019 136 F HN -0.337 nan 8.300 nan 0.000 0.590 137 V N 1.398 121.420 119.914 0.180 0.000 2.370 137 V HA 0.239 4.359 4.120 0.000 0.000 0.283 137 V C -0.802 175.113 176.094 -0.299 0.000 1.023 137 V CA -0.787 61.522 62.300 0.015 0.000 0.857 137 V CB 1.455 33.228 31.823 -0.084 0.000 0.985 137 V HN -0.021 nan 8.190 nan 0.000 0.443 138 D N 4.265 124.412 120.400 -0.421 0.000 2.411 138 D HA 0.204 4.844 4.640 0.000 0.000 0.225 138 D C 0.842 176.605 176.300 -0.895 0.000 1.156 138 D CA -0.080 53.265 54.000 -1.091 0.000 0.874 138 D CB 1.773 42.262 40.800 -0.519 0.000 1.034 138 D HN 0.226 nan 8.370 nan 0.000 0.502 139 V N 3.438 122.634 119.914 -1.197 0.000 2.407 139 V HA -0.237 3.883 4.120 0.000 0.000 0.248 139 V C 2.535 178.350 176.094 -0.465 0.000 1.055 139 V CA 2.423 64.287 62.300 -0.727 0.000 1.049 139 V CB -0.715 30.546 31.823 -0.937 0.000 0.662 139 V HN 0.752 nan 8.190 nan 0.000 0.455 140 T N -1.438 112.902 114.554 -0.355 0.000 2.951 140 T HA -0.028 4.322 4.350 0.000 0.000 0.268 140 T C 1.838 176.467 174.700 -0.119 0.000 1.073 140 T CA 1.129 63.148 62.100 -0.134 0.000 1.134 140 T CB -0.337 68.545 68.868 0.024 0.000 0.884 140 T HN 0.443 nan 8.240 nan 0.000 0.479 141 A N 1.472 124.197 122.820 -0.158 0.000 2.121 141 A HA 0.463 4.783 4.320 0.000 0.000 0.218 141 A C 2.690 180.216 177.584 -0.096 0.000 1.154 141 A CA 1.252 53.230 52.037 -0.099 0.000 0.679 141 A CB -1.131 17.816 19.000 -0.089 0.000 0.795 141 A HN 0.707 nan 8.150 nan 0.000 0.458 142 A N -0.533 122.204 122.820 -0.138 0.000 2.024 142 A HA -0.031 4.289 4.320 0.000 0.000 0.220 142 A C 1.817 179.355 177.584 -0.076 0.000 1.164 142 A CA 1.443 53.412 52.037 -0.113 0.000 0.643 142 A CB -0.390 18.519 19.000 -0.151 0.000 0.806 142 A HN 0.384 nan 8.150 nan 0.000 0.451 143 L N -0.205 120.978 121.223 -0.067 0.000 2.275 143 L HA -0.108 4.232 4.340 0.000 0.000 0.215 143 L C 1.977 178.831 176.870 -0.026 0.000 1.119 143 L CA 2.068 56.885 54.840 -0.037 0.000 0.790 143 L CB -0.625 41.419 42.059 -0.024 0.000 0.919 143 L HN 0.560 nan 8.230 nan 0.000 0.443 144 K N -1.121 119.262 120.400 -0.028 0.000 2.404 144 K HA 0.354 4.674 4.320 0.000 0.000 0.194 144 K C 0.849 177.438 176.600 -0.018 0.000 1.023 144 K CA 0.208 56.485 56.287 -0.017 0.000 1.094 144 K CB 0.028 32.521 32.500 -0.012 0.000 0.841 144 K HN 0.114 nan 8.250 nan 0.000 0.523 145 A N 1.955 124.760 122.820 -0.026 0.000 2.366 145 A HA 0.064 4.384 4.320 0.000 0.000 0.249 145 A C -0.437 177.136 177.584 -0.018 0.000 1.084 145 A CA -0.382 51.641 52.037 -0.024 0.000 0.794 145 A CB 0.266 19.245 19.000 -0.035 0.000 1.034 145 A HN 0.238 nan 8.150 nan 0.000 0.491 146 D N 1.501 121.892 120.400 -0.015 0.000 2.365 146 D HA 0.257 4.897 4.640 0.000 0.000 0.237 146 D C -1.555 174.737 176.300 -0.014 0.000 1.190 146 D CA -1.962 52.031 54.000 -0.012 0.000 0.867 146 D CB 1.110 41.905 40.800 -0.009 0.000 1.050 146 D HN 0.153 nan 8.370 nan 0.000 0.491 147 P HA -0.068 nan 4.420 nan 0.000 0.221 147 P C 1.008 178.302 177.300 -0.010 0.000 1.150 147 P CA 0.592 63.684 63.100 -0.014 0.000 0.800 147 P CB 0.278 31.971 31.700 -0.011 0.000 0.787 148 A N 1.079 123.895 122.820 -0.007 0.000 1.898 148 A HA -0.177 4.143 4.320 0.000 0.000 0.216 148 A C 2.419 180.000 177.584 -0.005 0.000 1.181 148 A CA 1.870 53.904 52.037 -0.004 0.000 0.620 148 A CB -1.196 17.802 19.000 -0.003 0.000 0.819 148 A HN 0.155 nan 8.150 nan 0.000 0.442 149 K N -0.167 120.229 120.400 -0.007 0.000 2.057 149 K HA -0.091 4.229 4.320 0.000 0.000 0.207 149 K C 2.114 178.709 176.600 -0.009 0.000 1.049 149 K CA 1.330 57.612 56.287 -0.007 0.000 0.931 149 K CB -0.361 32.134 32.500 -0.007 0.000 0.714 149 K HN 0.329 nan 8.250 nan 0.000 0.440 150 A N 1.096 123.908 122.820 -0.013 0.000 1.902 150 A HA -0.093 4.227 4.320 0.000 0.000 0.217 150 A C 2.354 179.930 177.584 -0.013 0.000 1.181 150 A CA 1.857 53.883 52.037 -0.018 0.000 0.623 150 A CB -0.840 18.142 19.000 -0.030 0.000 0.818 150 A HN 0.511 nan 8.150 nan 0.000 0.443 151 A N -0.291 122.525 122.820 -0.008 0.000 1.933 151 A HA -0.156 4.164 4.320 0.000 0.000 0.218 151 A C 2.121 179.708 177.584 0.005 0.000 1.175 151 A CA 1.744 53.782 52.037 0.002 0.000 0.628 151 A CB -0.404 18.598 19.000 0.004 0.000 0.814 151 A HN 0.523 nan 8.150 nan 0.000 0.444 152 K N -0.415 119.986 120.400 0.001 0.000 2.057 152 K HA -0.080 4.240 4.320 0.000 0.000 0.207 152 K C 1.934 178.536 176.600 0.002 0.000 1.049 152 K CA 1.447 57.735 56.287 0.001 0.000 0.931 152 K CB -0.403 32.096 32.500 -0.001 0.000 0.714 152 K HN 0.338 nan 8.250 nan 0.000 0.440 153 V N 1.449 121.363 119.914 0.001 0.000 2.295 153 V HA -0.253 3.867 4.120 0.000 0.000 0.246 153 V C 2.405 178.506 176.094 0.012 0.000 1.049 153 V CA 2.046 64.348 62.300 0.003 0.000 1.024 153 V CB -0.713 31.110 31.823 -0.000 0.000 0.648 153 V HN 0.346 nan 8.190 nan 0.000 0.447 154 A N -0.422 122.409 122.820 0.018 0.000 1.940 154 A HA -0.202 4.118 4.320 0.000 0.000 0.219 154 A C 2.407 180.016 177.584 0.041 0.000 1.176 154 A CA 2.246 54.311 52.037 0.047 0.000 0.631 154 A CB -0.595 18.440 19.000 0.059 0.000 0.814 154 A HN 0.521 nan 8.150 nan 0.000 0.446 155 S N -0.002 115.711 115.700 0.023 0.000 2.489 155 S HA -0.070 4.400 4.470 0.000 0.000 0.228 155 S C 2.120 176.722 174.600 0.003 0.000 0.995 155 S CA 1.137 59.345 58.200 0.013 0.000 0.934 155 S CB -0.206 62.999 63.200 0.008 0.000 0.771 155 S HN 0.886 nan 8.310 nan 0.000 0.522 156 S N 2.069 117.770 115.700 0.003 0.000 2.470 156 S HA 0.066 4.536 4.470 0.000 0.000 0.225 156 S C 1.633 176.228 174.600 -0.008 0.000 1.006 156 S CA 0.352 58.550 58.200 -0.004 0.000 0.934 156 S CB -0.633 62.565 63.200 -0.004 0.000 0.778 156 S HN 0.726 nan 8.310 nan 0.000 0.517 157 I N -1.427 119.141 120.570 -0.003 0.000 3.968 157 I HA 0.433 4.603 4.170 0.000 0.000 0.328 157 I C 0.446 176.549 176.117 -0.023 0.000 1.290 157 I CA -0.422 60.872 61.300 -0.011 0.000 1.163 157 I CB 0.337 38.337 38.000 -0.000 0.000 1.024 157 I HN 0.254 nan 8.210 nan 0.000 0.413 158 S N 1.158 116.845 115.700 -0.020 0.000 2.546 158 S HA 0.547 5.017 4.470 0.000 0.000 0.274 158 S C -2.179 172.400 174.600 -0.034 0.000 1.121 158 S CA -1.079 57.098 58.200 -0.039 0.000 0.887 158 S CB 1.828 65.002 63.200 -0.044 0.000 1.094 158 S HN -0.063 nan 8.310 nan 0.000 0.474 159 P HA 0.008 nan 4.420 nan 0.000 0.225 159 P C 0.170 177.451 177.300 -0.032 0.000 1.156 159 P CA 0.276 63.355 63.100 -0.035 0.000 0.787 159 P CB -0.016 31.660 31.700 -0.040 0.000 0.802 160 R N 1.716 122.192 120.500 -0.040 0.000 2.421 160 R HA 0.071 4.411 4.340 0.000 0.000 0.305 160 R C 0.161 176.454 176.300 -0.011 0.000 1.039 160 R CA -0.132 55.949 56.100 -0.032 0.000 1.003 160 R CB 0.287 30.556 30.300 -0.051 0.000 0.959 160 R HN -0.079 nan 8.270 nan 0.000 0.427 161 K N 3.240 123.638 120.400 -0.005 0.000 2.339 161 K HA 0.124 4.444 4.320 0.000 0.000 0.286 161 K C -0.429 176.181 176.600 0.017 0.000 1.050 161 K CA 0.036 56.326 56.287 0.005 0.000 0.956 161 K CB 1.477 33.977 32.500 0.001 0.000 0.990 161 K HN 0.494 nan 8.250 nan 0.000 0.475 162 T N 1.944 116.514 114.554 0.026 0.000 2.807 162 T HA 0.322 4.672 4.350 0.000 0.000 0.279 162 T C 0.135 174.849 174.700 0.023 0.000 0.993 162 T CA -0.683 61.440 62.100 0.038 0.000 0.970 162 T CB 1.407 70.313 68.868 0.064 0.000 0.950 162 T HN 0.641 nan 8.240 nan 0.000 0.441 163 T N -0.318 114.248 114.554 0.019 0.000 2.948 163 T HA 0.694 5.044 4.350 0.000 0.000 0.285 163 T C 1.712 176.417 174.700 0.009 0.000 1.019 163 T CA -0.390 61.717 62.100 0.012 0.000 1.013 163 T CB 1.303 70.176 68.868 0.009 0.000 1.117 163 T HN 0.457 nan 8.240 nan 0.000 0.533 164 A N 0.926 123.749 122.820 0.005 0.000 1.917 164 A HA 0.110 4.430 4.320 0.000 0.000 0.219 164 A C 2.590 180.175 177.584 0.003 0.000 1.182 164 A CA 2.142 54.180 52.037 0.002 0.000 0.633 164 A CB -1.585 17.415 19.000 0.000 0.000 0.819 164 A HN 1.300 nan 8.150 nan 0.000 0.448 165 A N -0.287 122.536 122.820 0.005 0.000 1.930 165 A HA -0.163 4.157 4.320 0.000 0.000 0.217 165 A C 1.769 179.358 177.584 0.008 0.000 1.175 165 A CA 1.776 53.817 52.037 0.006 0.000 0.627 165 A CB -0.558 18.445 19.000 0.006 0.000 0.815 165 A HN 0.477 nan 8.150 nan 0.000 0.443 166 D N 0.160 120.567 120.400 0.012 0.000 2.116 166 D HA -0.147 4.493 4.640 0.000 0.000 0.193 166 D C 1.843 178.152 176.300 0.015 0.000 0.998 166 D CA 1.310 55.321 54.000 0.019 0.000 0.836 166 D CB -0.263 40.554 40.800 0.029 0.000 0.951 166 D HN 0.472 nan 8.370 nan 0.000 0.449 167 L N 0.204 121.431 121.223 0.006 0.000 2.270 167 L HA -0.004 4.336 4.340 0.000 0.000 0.210 167 L C 2.376 179.241 176.870 -0.008 0.000 1.104 167 L CA 0.393 55.229 54.840 -0.006 0.000 0.804 167 L CB -0.134 41.913 42.059 -0.019 0.000 0.937 167 L HN -0.045 nan 8.230 nan 0.000 0.450 168 K N 1.017 121.415 120.400 -0.003 0.000 2.097 168 K HA -0.181 4.140 4.320 0.000 0.000 0.206 168 K C 2.145 178.746 176.600 0.002 0.000 1.049 168 K CA 1.319 57.604 56.287 -0.002 0.000 0.933 168 K CB -0.044 32.457 32.500 0.001 0.000 0.717 168 K HN 0.243 nan 8.250 nan 0.000 0.442 169 A N 0.612 123.436 122.820 0.006 0.000 1.940 169 A HA -0.125 4.195 4.320 0.000 0.000 0.219 169 A C 2.209 179.799 177.584 0.009 0.000 1.176 169 A CA 1.735 53.778 52.037 0.010 0.000 0.631 169 A CB -0.624 18.384 19.000 0.013 0.000 0.814 169 A HN 0.183 nan 8.150 nan 0.000 0.446 170 V N -0.332 119.584 119.914 0.004 0.000 2.358 170 V HA -0.293 3.827 4.120 0.000 0.000 0.246 170 V C 2.671 178.759 176.094 -0.010 0.000 1.047 170 V CA 2.213 64.511 62.300 -0.002 0.000 1.035 170 V CB -0.783 31.035 31.823 -0.009 0.000 0.658 170 V HN 0.706 nan 8.190 nan 0.000 0.452 171 Q N -0.409 119.384 119.800 -0.013 0.000 2.084 171 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 171 Q C 2.013 178.015 176.000 0.004 0.000 0.978 171 Q CA 1.974 57.769 55.803 -0.014 0.000 0.844 171 Q CB -0.093 28.635 28.738 -0.016 0.000 0.898 171 Q HN 0.632 nan 8.270 nan 0.000 0.426 172 D N 0.073 120.479 120.400 0.010 0.000 2.117 172 D HA -0.153 4.487 4.640 0.000 0.000 0.197 172 D C 1.737 178.059 176.300 0.036 0.000 0.987 172 D CA 1.143 55.155 54.000 0.021 0.000 0.829 172 D CB -0.066 40.745 40.800 0.018 0.000 0.961 172 D HN 0.055 nan 8.370 nan 0.000 0.460 173 K N 0.664 121.083 120.400 0.033 0.000 2.057 173 K HA -0.021 4.300 4.320 0.000 0.000 0.207 173 K C 2.058 178.705 176.600 0.078 0.000 1.049 173 K CA 0.565 56.882 56.287 0.049 0.000 0.931 173 K CB -0.426 32.092 32.500 0.029 0.000 0.714 173 K HN 0.069 nan 8.250 nan 0.000 0.440 174 L N 0.619 121.870 121.223 0.047 0.000 2.093 174 L HA -0.160 4.180 4.340 0.000 0.000 0.208 174 L C 2.319 179.268 176.870 0.133 0.000 1.085 174 L CA 1.533 56.415 54.840 0.070 0.000 0.755 174 L CB -0.357 41.693 42.059 -0.014 0.000 0.904 174 L HN 0.326 nan 8.230 nan 0.000 0.435 175 K N -0.734 119.712 120.400 0.077 0.000 2.026 175 K HA -0.185 4.135 4.320 0.000 0.000 0.208 175 K C 1.848 178.502 176.600 0.090 0.000 1.048 175 K CA 2.029 58.358 56.287 0.069 0.000 0.929 175 K CB 0.002 32.525 32.500 0.038 0.000 0.713 175 K HN 0.248 nan 8.250 nan 0.000 0.439 176 T N 0.822 115.436 114.554 0.099 0.000 2.746 176 T HA -0.163 4.187 4.350 0.000 0.000 0.267 176 T C 1.391 176.168 174.700 0.128 0.000 1.039 176 T CA 1.457 63.614 62.100 0.095 0.000 1.142 176 T CB -0.361 68.562 68.868 0.091 0.000 0.866 176 T HN 0.288 nan 8.240 nan 0.000 0.444 177 F N 1.626 121.597 119.950 0.036 0.000 2.069 177 F HA -0.160 4.367 4.527 0.000 0.000 0.298 177 F C 2.276 178.110 175.800 0.056 0.000 1.113 177 F CA 1.148 59.181 58.000 0.054 0.000 1.214 177 F CB -0.408 38.640 39.000 0.080 0.000 0.978 177 F HN -0.102 nan 8.300 nan 0.000 0.474 178 V N 0.256 120.273 119.914 0.172 0.000 2.427 178 V HA -0.270 3.850 4.120 0.000 0.000 0.248 178 V C 1.963 178.043 176.094 -0.023 0.000 1.051 178 V CA 2.200 64.534 62.300 0.056 0.000 1.048 178 V CB -0.685 31.205 31.823 0.112 0.000 0.666 178 V HN 0.343 nan 8.190 nan 0.000 0.456 179 E N 0.223 120.423 120.200 0.000 0.000 2.418 179 E HA -0.129 4.221 4.350 0.000 0.000 0.197 179 E C 2.093 178.669 176.600 -0.041 0.000 1.026 179 E CA 1.200 57.593 56.400 -0.013 0.000 0.862 179 E CB -0.132 29.570 29.700 0.004 0.000 0.799 179 E HN 0.818 nan 8.360 nan 0.000 0.518 180 T N -3.213 111.292 114.554 -0.082 0.000 3.085 180 T HA 0.089 4.439 4.350 0.000 0.000 0.263 180 T C 1.709 176.341 174.700 -0.113 0.000 1.127 180 T CA 0.579 62.620 62.100 -0.098 0.000 1.103 180 T CB 0.179 68.965 68.868 -0.137 0.000 0.921 180 T HN 0.260 nan 8.240 nan 0.000 0.510 181 G N 1.108 109.836 108.800 -0.121 0.000 2.205 181 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 181 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 181 G C 0.068 174.888 174.900 -0.132 0.000 0.980 181 G CA 0.183 45.225 45.100 -0.097 0.000 0.632 181 G HN 0.652 nan 8.290 nan 0.000 0.533 182 Q N 0.632 120.298 119.800 -0.225 0.000 2.569 182 Q HA 0.493 4.833 4.340 0.000 0.000 0.226 182 Q C 1.146 176.904 176.000 -0.404 0.000 1.136 182 Q CA -0.744 54.913 55.803 -0.242 0.000 0.947 182 Q CB 0.615 29.226 28.738 -0.212 0.000 1.218 182 Q HN 0.223 nan 8.270 nan 0.000 0.547 183 L N 0.959 122.075 121.223 -0.179 0.000 2.478 183 L HA 0.032 4.372 4.340 0.000 0.000 0.223 183 L C 1.393 178.368 176.870 0.176 0.000 1.140 183 L CA 1.380 56.227 54.840 0.012 0.000 0.842 183 L CB -1.895 40.248 42.059 0.141 0.000 0.953 183 L HN 0.851 nan 8.230 nan 0.000 0.452 184 G N 1.502 110.332 108.800 0.049 0.000 2.622 184 G HA2 -0.339 3.621 3.960 0.000 0.000 0.307 184 G HA3 -0.339 3.621 3.960 0.000 0.000 0.307 184 G C -1.253 173.622 174.900 -0.042 0.000 1.226 184 G CA 0.413 45.552 45.100 0.065 0.000 0.997 184 G HN 0.258 nan 8.290 nan 0.000 0.551 185 P HA 0.136 nan 4.420 nan 0.000 0.230 185 P C 1.162 178.207 177.300 -0.425 0.000 1.158 185 P CA 1.127 64.007 63.100 -0.367 0.000 0.769 185 P CB -0.175 31.219 31.700 -0.509 0.000 0.807 186 F N -1.172 118.845 119.950 0.112 0.000 2.727 186 F HA 0.151 4.678 4.527 0.000 0.000 0.302 186 F C 1.065 176.845 175.800 -0.033 0.000 1.097 186 F CA -0.243 57.792 58.000 0.058 0.000 1.330 186 F CB -1.431 37.679 39.000 0.184 0.000 1.084 186 F HN -0.306 nan 8.300 nan 0.000 0.578 187 T N 1.689 116.284 114.554 0.068 0.000 2.908 187 T HA -0.053 4.298 4.350 0.000 0.000 0.301 187 T C 0.741 175.420 174.700 -0.034 0.000 1.019 187 T CA 0.356 62.466 62.100 0.017 0.000 1.152 187 T CB -0.333 68.534 68.868 -0.002 0.000 0.966 187 T HN 0.471 nan 8.240 nan 0.000 0.540 188 N N -0.304 118.372 118.700 -0.040 0.000 2.741 188 N HA -0.203 4.537 4.740 0.000 0.000 0.251 188 N C 0.184 175.621 175.510 -0.121 0.000 1.112 188 N CA -0.009 53.012 53.050 -0.047 0.000 0.750 188 N CB -0.844 37.637 38.487 -0.009 0.000 1.119 188 N HN 0.851 nan 8.380 nan 0.000 0.561 189 A N -0.138 122.520 122.820 -0.270 0.000 2.520 189 A HA 0.049 4.369 4.320 0.000 0.000 0.235 189 A C 0.900 178.226 177.584 -0.430 0.000 1.065 189 A CA 0.163 51.860 52.037 -0.568 0.000 0.764 189 A CB 0.080 18.321 19.000 -1.266 0.000 1.002 189 A HN 0.443 nan 8.150 nan 0.000 0.502 190 Y N 0.803 120.865 120.300 -0.396 0.000 2.403 190 Y HA -0.226 4.324 4.550 0.000 0.000 0.291 190 Y C 1.622 177.396 175.900 -0.210 0.000 1.143 190 Y CA 1.246 59.255 58.100 -0.151 0.000 1.257 190 Y CB -0.271 38.201 38.460 0.019 0.000 0.984 190 Y HN 0.877 nan 8.280 nan 0.000 0.550 191 F N -1.054 118.753 119.950 -0.240 0.000 2.743 191 F HA 0.186 4.713 4.527 0.000 0.000 0.297 191 F C 0.410 176.091 175.800 -0.198 0.000 1.131 191 F CA -0.499 57.166 58.000 -0.558 0.000 1.426 191 F CB -1.102 37.264 39.000 -1.057 0.000 1.116 191 F HN -0.266 nan 8.300 nan 0.000 0.583 192 L N 2.084 123.211 121.223 -0.159 0.000 2.540 192 L HA 0.273 4.613 4.340 0.000 0.000 0.276 192 L C 1.509 178.403 176.870 0.041 0.000 1.212 192 L CA 0.896 55.737 54.840 0.002 0.000 0.893 192 L CB -0.021 42.000 42.059 -0.064 0.000 1.138 192 L HN 0.642 nan 8.230 nan 0.000 0.491 193 G N 1.905 110.742 108.800 0.060 0.000 2.199 193 G HA2 -0.066 3.894 3.960 0.000 0.000 0.254 193 G HA3 -0.066 3.894 3.960 0.000 0.000 0.254 193 G C 0.559 175.496 174.900 0.061 0.000 0.982 193 G CA -0.018 45.111 45.100 0.047 0.000 0.632 193 G HN 1.555 nan 8.290 nan 0.000 0.529 194 G N -1.159 107.694 108.800 0.088 0.000 2.675 194 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 194 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 194 G C -0.935 174.068 174.900 0.172 0.000 1.215 194 G CA 0.414 45.584 45.100 0.115 0.000 0.777 194 G HN 2.079 nan 8.290 nan 0.000 0.638 195 H N 2.993 122.139 119.070 0.127 0.000 3.087 195 H HA 0.449 5.005 4.556 0.000 0.000 0.348 195 H C -1.985 173.498 175.328 0.260 0.000 1.092 195 H CA -0.881 55.280 56.048 0.189 0.000 1.285 195 H CB 2.529 32.446 29.762 0.258 0.000 1.875 195 H HN 0.319 nan 8.280 nan 0.000 0.512 196 P HA -0.014 nan 4.420 nan 0.000 0.225 196 P C 0.771 178.387 177.300 0.528 0.000 1.148 196 P CA 1.040 64.338 63.100 0.331 0.000 0.779 196 P CB 0.187 31.986 31.700 0.165 0.000 0.780 197 A N -1.953 121.306 122.820 0.731 0.000 2.275 197 A HA 0.103 4.423 4.320 0.000 0.000 0.212 197 A C 0.162 177.709 177.584 -0.061 0.000 1.201 197 A CA -0.163 52.073 52.037 0.332 0.000 0.843 197 A CB -0.738 18.405 19.000 0.240 0.000 0.873 197 A HN 0.066 nan 8.150 nan 0.000 0.492 198 Y N -0.655 119.732 120.300 0.144 0.000 2.341 198 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 198 Y C 0.496 176.549 175.900 0.255 0.000 0.997 198 Y CA -0.180 57.991 58.100 0.118 0.000 1.149 198 Y CB 0.719 39.263 38.460 0.139 0.000 1.171 198 Y HN 0.299 nan 8.280 nan 0.000 0.494 199 Y N 0.983 121.407 120.300 0.206 0.000 2.462 199 Y HA 0.199 4.749 4.550 0.000 0.000 0.253 199 Y C 0.261 176.143 175.900 -0.031 0.000 1.095 199 Y CA -0.721 57.361 58.100 -0.030 0.000 1.283 199 Y CB 0.008 38.231 38.460 -0.395 0.000 1.138 199 Y HN 0.369 nan 8.280 nan 0.000 0.522 200 L N 2.115 123.456 121.223 0.196 0.000 2.439 200 L HA 0.118 4.458 4.340 0.000 0.000 0.269 200 L C 0.406 177.325 176.870 0.081 0.000 1.179 200 L CA -0.430 54.480 54.840 0.117 0.000 0.828 200 L CB 0.039 42.179 42.059 0.136 0.000 1.106 200 L HN 0.220 nan 8.230 nan 0.000 0.467 201 D N 2.597 123.022 120.400 0.043 0.000 2.377 201 D HA 0.197 4.837 4.640 0.000 0.000 0.245 201 D C -2.143 174.162 176.300 0.008 0.000 1.196 201 D CA -1.793 52.222 54.000 0.025 0.000 0.962 201 D CB 0.066 40.873 40.800 0.011 0.000 1.127 201 D HN 0.239 nan 8.370 nan 0.000 0.471 202 P HA -0.120 nan 4.420 nan 0.000 0.216 202 P C 0.860 178.140 177.300 -0.032 0.000 1.150 202 P CA 1.364 64.450 63.100 -0.024 0.000 0.837 202 P CB 0.194 31.882 31.700 -0.020 0.000 0.786 203 E N -1.252 118.935 120.200 -0.022 0.000 2.072 203 E HA -0.101 4.249 4.350 0.000 0.000 0.191 203 E C 1.979 178.560 176.600 -0.032 0.000 0.985 203 E CA 1.491 57.874 56.400 -0.028 0.000 0.801 203 E CB -1.372 28.318 29.700 -0.018 0.000 0.750 203 E HN 0.193 nan 8.360 nan 0.000 0.452 204 T N 0.431 114.975 114.554 -0.016 0.000 2.821 204 T HA -0.104 4.246 4.350 0.000 0.000 0.267 204 T C 1.487 176.175 174.700 -0.019 0.000 1.046 204 T CA 1.372 63.468 62.100 -0.007 0.000 1.139 204 T CB -0.397 68.483 68.868 0.019 0.000 0.871 204 T HN 0.201 nan 8.240 nan 0.000 0.454 205 N N 0.786 119.467 118.700 -0.032 0.000 2.104 205 N HA -0.064 4.676 4.740 0.000 0.000 0.190 205 N C 1.685 177.132 175.510 -0.106 0.000 1.024 205 N CA 0.714 53.719 53.050 -0.075 0.000 0.853 205 N CB -0.225 38.197 38.487 -0.109 0.000 1.008 205 N HN 0.147 nan 8.380 nan 0.000 0.424 206 L N 1.035 122.201 121.223 -0.095 0.000 2.056 206 L HA 0.016 4.356 4.340 0.000 0.000 0.207 206 L C 1.684 178.474 176.870 -0.133 0.000 1.078 206 L CA 1.321 56.097 54.840 -0.106 0.000 0.749 206 L CB -0.364 41.647 42.059 -0.081 0.000 0.901 206 L HN 0.186 nan 8.230 nan 0.000 0.433 207 I N -0.159 120.325 120.570 -0.144 0.000 2.163 207 I HA -0.312 3.858 4.170 0.000 0.000 0.243 207 I C 2.596 178.507 176.117 -0.343 0.000 1.085 207 I CA 1.323 62.454 61.300 -0.281 0.000 1.347 207 I CB -0.701 37.187 38.000 -0.186 0.000 1.044 207 I HN 0.363 nan 8.210 nan 0.000 0.408 208 A N 0.120 122.881 122.820 -0.098 0.000 1.933 208 A HA -0.183 4.137 4.320 0.000 0.000 0.218 208 A C 2.385 180.026 177.584 0.095 0.000 1.175 208 A CA 2.337 54.420 52.037 0.077 0.000 0.628 208 A CB -1.023 18.030 19.000 0.088 0.000 0.814 208 A HN 0.389 nan 8.150 nan 0.000 0.444 209 T N 0.234 114.765 114.554 -0.037 0.000 2.777 209 T HA 0.024 4.374 4.350 0.000 0.000 0.266 209 T C 2.246 176.963 174.700 0.028 0.000 1.040 209 T CA 1.414 63.480 62.100 -0.056 0.000 1.141 209 T CB -0.434 68.328 68.868 -0.177 0.000 0.868 209 T HN 0.588 nan 8.240 nan 0.000 0.444 210 A N 1.574 124.368 122.820 -0.043 0.000 1.908 210 A HA -0.214 4.106 4.320 0.000 0.000 0.218 210 A C 2.067 179.738 177.584 0.144 0.000 1.181 210 A CA 1.712 53.751 52.037 0.003 0.000 0.627 210 A CB -0.793 18.154 19.000 -0.089 0.000 0.818 210 A HN 0.511 nan 8.150 nan 0.000 0.445 211 H N -2.685 116.436 119.070 0.084 0.000 2.436 211 H HA -0.051 4.505 4.556 0.000 0.000 0.294 211 H C 1.792 177.005 175.328 -0.192 0.000 1.048 211 H CA 1.040 57.087 56.048 -0.002 0.000 1.353 211 H CB -0.817 28.982 29.762 0.062 0.000 1.414 211 H HN 0.729 nan 8.280 nan 0.000 0.536 212 Y N 0.911 121.200 120.300 -0.018 0.000 2.081 212 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 212 Y C 2.061 178.023 175.900 0.103 0.000 1.163 212 Y CA 1.162 59.282 58.100 0.032 0.000 1.135 212 Y CB -0.288 38.280 38.460 0.180 0.000 0.970 212 Y HN 0.038 nan 8.280 nan 0.000 0.498 213 L N 0.920 122.347 121.223 0.340 0.000 2.056 213 L HA -0.189 4.151 4.340 0.000 0.000 0.207 213 L C 2.469 179.372 176.870 0.055 0.000 1.078 213 L CA 2.027 56.983 54.840 0.194 0.000 0.749 213 L CB -1.406 40.746 42.059 0.155 0.000 0.901 213 L HN 0.402 nan 8.230 nan 0.000 0.433 214 E N -0.677 119.560 120.200 0.062 0.000 2.085 214 E HA -0.242 4.109 4.350 0.000 0.000 0.194 214 E C 2.144 178.653 176.600 -0.152 0.000 0.994 214 E CA 1.228 57.635 56.400 0.012 0.000 0.801 214 E CB 0.024 29.811 29.700 0.145 0.000 0.743 214 E HN 0.463 nan 8.360 nan 0.000 0.453 215 A N 0.731 123.421 122.820 -0.216 0.000 2.019 215 A HA -0.136 4.184 4.320 0.000 0.000 0.219 215 A C 2.129 179.620 177.584 -0.155 0.000 1.164 215 A CA 0.870 52.673 52.037 -0.389 0.000 0.644 215 A CB -0.531 18.190 19.000 -0.465 0.000 0.805 215 A HN 0.293 nan 8.150 nan 0.000 0.449 216 L N -1.211 119.946 121.223 -0.109 0.000 2.083 216 L HA -0.199 4.141 4.340 0.000 0.000 0.209 216 L C 2.851 179.619 176.870 -0.171 0.000 1.083 216 L CA 1.468 56.167 54.840 -0.235 0.000 0.752 216 L CB -0.379 41.518 42.059 -0.271 0.000 0.899 216 L HN 0.377 nan 8.230 nan 0.000 0.433 217 R N -0.654 119.754 120.500 -0.153 0.000 2.112 217 R HA -0.044 4.297 4.340 0.000 0.000 0.216 217 R C 2.200 178.395 176.300 -0.176 0.000 1.080 217 R CA 0.591 56.610 56.100 -0.135 0.000 0.996 217 R CB -0.263 29.976 30.300 -0.102 0.000 0.902 217 R HN 0.192 nan 8.270 nan 0.000 0.449 218 L N 2.028 123.076 121.223 -0.292 0.000 2.131 218 L HA -0.219 4.121 4.340 0.000 0.000 0.210 218 L C 2.170 178.890 176.870 -0.249 0.000 1.092 218 L CA 1.694 56.311 54.840 -0.371 0.000 0.759 218 L CB -0.180 41.379 42.059 -0.832 0.000 0.903 218 L HN 0.111 nan 8.230 nan 0.000 0.435 219 Q N -1.416 118.270 119.800 -0.190 0.000 2.291 219 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 219 Q C 1.815 177.861 176.000 0.077 0.000 0.970 219 Q CA 1.870 57.667 55.803 -0.010 0.000 0.876 219 Q CB -1.232 27.490 28.738 -0.026 0.000 0.935 219 Q HN 0.341 nan 8.270 nan 0.000 0.455 220 V N 1.115 121.014 119.914 -0.025 0.000 2.332 220 V HA -0.299 3.821 4.120 0.000 0.000 0.248 220 V C 2.135 178.196 176.094 -0.055 0.000 1.055 220 V CA 2.345 64.621 62.300 -0.040 0.000 1.038 220 V CB -0.532 31.253 31.823 -0.063 0.000 0.651 220 V HN 0.412 nan 8.190 nan 0.000 0.450 221 K N 0.117 120.474 120.400 -0.070 0.000 2.097 221 K HA -0.051 4.269 4.320 0.000 0.000 0.205 221 K C 2.310 178.867 176.600 -0.072 0.000 1.050 221 K CA 1.335 57.573 56.287 -0.082 0.000 0.938 221 K CB -0.421 32.020 32.500 -0.098 0.000 0.718 221 K HN 0.466 nan 8.250 nan 0.000 0.442 222 A N 1.458 124.264 122.820 -0.023 0.000 1.933 222 A HA -0.121 4.199 4.320 0.000 0.000 0.218 222 A C 2.338 179.922 177.584 -0.000 0.000 1.175 222 A CA 1.894 53.950 52.037 0.031 0.000 0.628 222 A CB -0.638 18.447 19.000 0.142 0.000 0.814 222 A HN 0.331 nan 8.150 nan 0.000 0.444 223 A N -0.524 122.256 122.820 -0.068 0.000 1.929 223 A HA -0.068 4.252 4.320 0.000 0.000 0.216 223 A C 2.198 179.682 177.584 -0.166 0.000 1.176 223 A CA 1.416 53.291 52.037 -0.270 0.000 0.628 223 A CB -0.452 18.271 19.000 -0.462 0.000 0.816 223 A HN 0.542 nan 8.150 nan 0.000 0.444 224 R N -0.092 120.334 120.500 -0.124 0.000 2.127 224 R HA -0.126 4.215 4.340 0.000 0.000 0.238 224 R C 2.156 178.380 176.300 -0.126 0.000 1.134 224 R CA 1.383 57.416 56.100 -0.112 0.000 0.975 224 R CB -0.390 29.854 30.300 -0.094 0.000 0.865 224 R HN 0.426 nan 8.270 nan 0.000 0.447 225 A N 0.831 123.565 122.820 -0.142 0.000 1.940 225 A HA -0.193 4.128 4.320 0.000 0.000 0.219 225 A C 2.156 179.687 177.584 -0.088 0.000 1.176 225 A CA 1.675 53.603 52.037 -0.182 0.000 0.631 225 A CB -0.417 18.393 19.000 -0.316 0.000 0.814 225 A HN 0.385 nan 8.150 nan 0.000 0.446 226 M N -0.768 118.776 119.600 -0.094 0.000 2.229 226 M HA -0.104 4.376 4.480 0.000 0.000 0.264 226 M C 2.366 178.545 176.300 -0.202 0.000 1.063 226 M CA 1.330 56.548 55.300 -0.136 0.000 1.114 226 M CB -0.272 32.253 32.600 -0.125 0.000 1.387 226 M HN 0.462 nan 8.290 nan 0.000 0.420 227 A N -0.380 122.349 122.820 -0.152 0.000 2.119 227 A HA 0.002 4.322 4.320 0.000 0.000 0.216 227 A C 2.171 179.679 177.584 -0.127 0.000 1.152 227 A CA 0.696 52.658 52.037 -0.125 0.000 0.708 227 A CB -0.681 18.269 19.000 -0.083 0.000 0.805 227 A HN 0.272 nan 8.150 nan 0.000 0.460 228 V N -0.925 118.885 119.914 -0.173 0.000 2.287 228 V HA -0.256 3.864 4.120 0.000 0.000 0.248 228 V C 2.182 178.217 176.094 -0.098 0.000 1.053 228 V CA 2.228 64.423 62.300 -0.175 0.000 1.027 228 V CB -0.890 30.754 31.823 -0.298 0.000 0.646 228 V HN 0.604 nan 8.190 nan 0.000 0.447 229 F N 0.514 120.349 119.950 -0.192 0.000 2.530 229 F HA 0.326 4.853 4.527 0.000 0.000 0.292 229 F C 2.150 177.635 175.800 -0.525 0.000 1.109 229 F CA 0.493 58.286 58.000 -0.345 0.000 1.450 229 F CB -1.055 37.645 39.000 -0.500 0.000 1.114 229 F HN 0.186 nan 8.300 nan 0.000 0.560 230 G N -1.407 107.129 108.800 -0.439 0.000 3.393 230 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 230 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 230 G C 1.201 176.064 174.900 -0.063 0.000 1.097 230 G CA 0.527 45.264 45.100 -0.605 0.000 0.780 230 G HN 0.399 nan 8.290 nan 0.000 0.540 231 A N -0.269 122.536 122.820 -0.023 0.000 2.097 231 A HA -0.157 4.163 4.320 0.000 0.000 0.229 231 A C 0.788 178.384 177.584 0.019 0.000 0.571 231 A CA 1.842 53.904 52.037 0.041 0.000 1.156 231 A CB -1.637 17.427 19.000 0.108 0.000 1.413 231 A HN 1.369 nan 8.150 nan 0.000 0.705 232 K N -0.768 119.642 120.400 0.017 0.000 2.625 232 K HA 0.612 4.933 4.320 0.000 0.000 0.284 232 K C -1.131 175.469 176.600 -0.001 0.000 0.984 232 K CA -0.103 56.188 56.287 0.006 0.000 0.865 232 K CB 0.931 33.450 32.500 0.032 0.000 1.468 232 K HN 0.823 nan 8.250 nan 0.000 0.407 233 N N 1.245 119.923 118.700 -0.038 0.000 2.310 233 N HA 0.483 5.224 4.740 0.000 0.000 0.292 233 N C -2.735 172.725 175.510 -0.085 0.000 1.049 233 N CA -1.107 51.905 53.050 -0.064 0.000 0.849 233 N CB 1.878 40.290 38.487 -0.124 0.000 1.532 233 N HN 0.497 nan 8.380 nan 0.000 0.479 234 P HA 0.278 nan 4.420 nan 0.000 0.276 234 P C -1.305 175.980 177.300 -0.025 0.000 1.252 234 P CA 0.215 63.231 63.100 -0.140 0.000 0.802 234 P CB 0.297 31.792 31.700 -0.340 0.000 1.035 235 H N -2.118 117.003 119.070 0.085 0.000 3.286 235 H HA -0.090 4.467 4.556 0.000 0.000 0.358 235 H C 0.083 175.496 175.328 0.141 0.000 1.143 235 H CA -0.101 56.018 56.048 0.119 0.000 1.147 235 H CB -1.393 28.420 29.762 0.086 0.000 1.568 235 H HN 0.597 nan 8.280 nan 0.000 0.401 236 T N 0.125 114.876 114.554 0.327 0.000 2.748 236 T HA 0.168 4.518 4.350 0.000 0.000 0.304 236 T C 0.662 175.564 174.700 0.336 0.000 1.041 236 T CA -0.344 61.945 62.100 0.314 0.000 1.033 236 T CB 2.069 71.177 68.868 0.401 0.000 0.995 236 T HN 0.644 nan 8.240 nan 0.000 0.536 237 Q N 0.599 120.623 119.800 0.373 0.000 3.712 237 Q HA 0.379 4.719 4.340 0.000 0.000 0.242 237 Q C -0.855 175.353 176.000 0.347 0.000 0.837 237 Q CA -0.548 55.434 55.803 0.297 0.000 0.826 237 Q CB 0.125 28.987 28.738 0.208 0.000 1.529 237 Q HN 0.866 nan 8.270 nan 0.000 0.405 238 F N -2.131 117.881 119.950 0.102 0.000 2.974 238 F HA 0.375 4.902 4.527 0.000 0.000 0.357 238 F C 0.059 175.898 175.800 0.065 0.000 1.114 238 F CA -0.406 57.635 58.000 0.069 0.000 1.099 238 F CB 0.409 39.431 39.000 0.036 0.000 1.205 238 F HN 0.008 nan 8.300 nan 0.000 0.535 239 T N 1.575 115.793 114.554 -0.561 0.000 2.907 239 T HA 0.728 5.078 4.350 0.000 0.000 0.284 239 T C -0.290 174.298 174.700 -0.187 0.000 1.004 239 T CA -0.244 61.556 62.100 -0.500 0.000 1.063 239 T CB 2.109 70.653 68.868 -0.540 0.000 0.992 239 T HN 0.540 nan 8.240 nan 0.000 0.483 240 V N -0.854 118.982 119.914 -0.130 0.000 3.114 240 V HA 0.698 4.818 4.120 0.000 0.000 0.308 240 V C -0.065 175.968 176.094 -0.101 0.000 1.168 240 V CA -1.458 60.820 62.300 -0.037 0.000 1.015 240 V CB 1.398 33.267 31.823 0.077 0.000 1.050 240 V HN 0.810 nan 8.190 nan 0.000 0.433 241 V N 2.510 122.339 119.914 -0.142 0.000 2.617 241 V HA 0.443 4.563 4.120 0.000 0.000 0.304 241 V C 1.737 177.638 176.094 -0.323 0.000 1.040 241 V CA 1.889 63.931 62.300 -0.430 0.000 1.149 241 V CB -0.090 31.147 31.823 -0.977 0.000 0.914 241 V HN 1.999 nan 8.190 nan 0.000 0.487 242 G N 2.769 111.390 108.800 -0.299 0.000 2.217 242 G HA2 0.066 4.026 3.960 0.000 0.000 0.246 242 G HA3 0.066 4.026 3.960 0.000 0.000 0.246 242 G C 0.661 175.568 174.900 0.011 0.000 0.990 242 G CA 0.071 45.147 45.100 -0.040 0.000 0.627 242 G HN 1.952 nan 8.290 nan 0.000 0.522 243 G N -1.951 106.827 108.800 -0.037 0.000 2.591 243 G HA2 0.605 4.565 3.960 0.000 0.000 0.104 243 G HA3 0.605 4.565 3.960 0.000 0.000 0.104 243 G C -0.364 174.494 174.900 -0.071 0.000 1.097 243 G CA 1.120 46.199 45.100 -0.036 0.000 1.076 243 G HN 1.919 nan 8.290 nan 0.000 0.485 244 V N -2.550 117.330 119.914 -0.057 0.000 3.160 244 V HA 0.876 4.996 4.120 0.000 0.000 0.310 244 V C 0.886 176.942 176.094 -0.062 0.000 1.181 244 V CA 0.732 63.003 62.300 -0.048 0.000 1.047 244 V CB 1.314 33.177 31.823 0.066 0.000 1.068 244 V HN 1.720 nan 8.190 nan 0.000 0.441 245 T N -2.771 111.782 114.554 -0.000 0.000 3.001 245 T HA 0.073 4.423 4.350 0.000 0.000 0.251 245 T C 0.781 175.442 174.700 -0.065 0.000 1.040 245 T CA 0.778 62.871 62.100 -0.011 0.000 0.985 245 T CB -0.756 68.176 68.868 0.106 0.000 1.011 245 T HN 1.424 nan 8.240 nan 0.000 0.509 246 C N 2.010 121.285 119.300 -0.042 0.000 2.400 246 C HA 0.544 5.004 4.460 0.000 0.000 0.457 246 C C 1.349 176.297 174.990 -0.070 0.000 1.020 246 C CA -1.597 57.431 59.018 0.015 0.000 1.258 246 C CB -2.655 25.129 27.740 0.073 0.000 1.532 246 C HN 0.410 nan 8.230 nan 0.000 0.537 247 Y N 0.396 120.736 120.300 0.067 0.000 2.315 247 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 247 Y C 2.244 178.170 175.900 0.043 0.000 1.154 247 Y CA 2.035 60.164 58.100 0.049 0.000 1.229 247 Y CB -0.219 38.268 38.460 0.046 0.000 0.980 247 Y HN 0.564 nan 8.280 nan 0.000 0.540 248 D N -0.198 120.312 120.400 0.183 0.000 2.309 248 D HA -0.118 4.522 4.640 0.000 0.000 0.212 248 D C 2.022 178.393 176.300 0.118 0.000 0.968 248 D CA 0.917 54.999 54.000 0.138 0.000 0.882 248 D CB -0.137 40.740 40.800 0.129 0.000 0.918 248 D HN 0.297 nan 8.370 nan 0.000 0.503 249 A N -0.350 122.509 122.820 0.066 0.000 2.168 249 A HA -0.045 4.275 4.320 0.000 0.000 0.215 249 A C 1.754 179.317 177.584 -0.034 0.000 1.152 249 A CA 0.433 52.448 52.037 -0.037 0.000 0.716 249 A CB -0.271 18.490 19.000 -0.398 0.000 0.794 249 A HN 0.236 nan 8.150 nan 0.000 0.465 250 L N 0.371 121.605 121.223 0.019 0.000 2.418 250 L HA 0.035 4.375 4.340 0.000 0.000 0.218 250 L C 1.581 178.436 176.870 -0.026 0.000 1.125 250 L CA 1.373 56.204 54.840 -0.014 0.000 0.835 250 L CB -1.012 41.067 42.059 0.035 0.000 0.953 250 L HN 0.518 nan 8.230 nan 0.000 0.454 251 T N -3.644 110.932 114.554 0.036 0.000 2.913 251 T HA 0.197 4.547 4.350 0.000 0.000 0.297 251 T C -1.548 173.171 174.700 0.031 0.000 1.029 251 T CA -1.553 60.568 62.100 0.034 0.000 1.104 251 T CB 1.075 69.978 68.868 0.059 0.000 0.964 251 T HN -0.086 nan 8.240 nan 0.000 0.532 252 P HA -0.089 nan 4.420 nan 0.000 0.218 252 P C 1.436 178.768 177.300 0.054 0.000 1.148 252 P CA 1.011 64.121 63.100 0.017 0.000 0.822 252 P CB 0.077 31.780 31.700 0.004 0.000 0.784 253 Q N -0.744 119.090 119.800 0.058 0.000 2.050 253 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 253 Q C 2.395 178.453 176.000 0.097 0.000 0.980 253 Q CA 1.411 57.253 55.803 0.065 0.000 0.840 253 Q CB -0.530 28.239 28.738 0.053 0.000 0.898 253 Q HN 0.068 nan 8.270 nan 0.000 0.424 254 R N 0.223 120.802 120.500 0.132 0.000 2.096 254 R HA -0.029 4.311 4.340 0.000 0.000 0.235 254 R C 2.227 178.695 176.300 0.280 0.000 1.127 254 R CA 1.090 57.309 56.100 0.198 0.000 0.968 254 R CB -0.660 29.798 30.300 0.263 0.000 0.861 254 R HN 0.370 nan 8.270 nan 0.000 0.440 255 I N 0.520 121.264 120.570 0.291 0.000 2.226 255 I HA -0.246 3.924 4.170 0.000 0.000 0.245 255 I C 2.434 178.702 176.117 0.253 0.000 1.100 255 I CA 1.336 62.836 61.300 0.334 0.000 1.374 255 I CB -0.379 37.731 38.000 0.184 0.000 1.057 255 I HN 0.077 nan 8.210 nan 0.000 0.413 256 A N 0.086 123.001 122.820 0.159 0.000 1.933 256 A HA -0.253 4.068 4.320 0.000 0.000 0.218 256 A C 2.326 179.978 177.584 0.113 0.000 1.175 256 A CA 1.818 53.928 52.037 0.121 0.000 0.628 256 A CB -0.566 18.480 19.000 0.076 0.000 0.814 256 A HN 0.497 nan 8.150 nan 0.000 0.444 257 E N -1.249 119.013 120.200 0.102 0.000 2.047 257 E HA -0.188 4.162 4.350 0.000 0.000 0.191 257 E C 1.789 178.410 176.600 0.036 0.000 0.987 257 E CA 1.183 57.614 56.400 0.052 0.000 0.799 257 E CB -0.267 29.453 29.700 0.033 0.000 0.752 257 E HN 0.589 nan 8.360 nan 0.000 0.449 258 F N 1.979 121.863 119.950 -0.110 0.000 2.069 258 F HA -0.234 4.293 4.527 0.000 0.000 0.298 258 F C 2.311 178.125 175.800 0.023 0.000 1.113 258 F CA 2.288 60.179 58.000 -0.182 0.000 1.214 258 F CB -0.208 38.539 39.000 -0.421 0.000 0.978 258 F HN 0.070 nan 8.300 nan 0.000 0.474 259 E N 0.076 120.426 120.200 0.250 0.000 2.085 259 E HA -0.232 4.118 4.350 0.000 0.000 0.194 259 E C 2.223 178.938 176.600 0.192 0.000 0.994 259 E CA 1.124 57.704 56.400 0.299 0.000 0.801 259 E CB -0.353 29.521 29.700 0.289 0.000 0.743 259 E HN 0.491 nan 8.360 nan 0.000 0.453 260 A N 0.692 123.555 122.820 0.072 0.000 1.902 260 A HA -0.138 4.182 4.320 0.000 0.000 0.217 260 A C 2.165 179.708 177.584 -0.069 0.000 1.181 260 A CA 1.135 53.172 52.037 0.001 0.000 0.623 260 A CB -0.574 18.423 19.000 -0.005 0.000 0.818 260 A HN 0.304 nan 8.150 nan 0.000 0.443 261 L N -2.431 118.725 121.223 -0.111 0.000 2.056 261 L HA -0.166 4.174 4.340 0.000 0.000 0.207 261 L C 2.501 179.264 176.870 -0.179 0.000 1.078 261 L CA 1.505 56.249 54.840 -0.159 0.000 0.749 261 L CB -0.536 41.401 42.059 -0.203 0.000 0.901 261 L HN 0.784 nan 8.230 nan 0.000 0.433 262 W N 1.586 122.627 121.300 -0.432 0.000 2.335 262 W HA -0.225 4.435 4.660 0.000 0.000 0.311 262 W C 2.417 178.834 176.519 -0.169 0.000 1.213 262 W CA 1.487 58.610 57.345 -0.369 0.000 1.274 262 W CB -0.150 29.010 29.460 -0.500 0.000 1.148 262 W HN -0.114 nan 8.180 nan 0.000 0.498 263 K N 0.005 120.072 120.400 -0.555 0.000 2.063 263 K HA -0.263 4.057 4.320 0.000 0.000 0.208 263 K C 2.088 178.406 176.600 -0.471 0.000 1.048 263 K CA 1.984 57.801 56.287 -0.783 0.000 0.928 263 K CB -0.467 31.797 32.500 -0.394 0.000 0.713 263 K HN 0.321 nan 8.250 nan 0.000 0.442 264 E N 0.037 120.072 120.200 -0.275 0.000 2.106 264 E HA -0.141 4.209 4.350 0.000 0.000 0.192 264 E C 1.554 178.077 176.600 -0.129 0.000 0.984 264 E CA 1.331 57.632 56.400 -0.165 0.000 0.806 264 E CB 0.194 29.824 29.700 -0.116 0.000 0.750 264 E HN 0.181 nan 8.360 nan 0.000 0.458 265 T N 0.727 115.185 114.554 -0.161 0.000 2.777 265 T HA -0.152 4.198 4.350 0.000 0.000 0.266 265 T C 1.767 176.448 174.700 -0.032 0.000 1.040 265 T CA 1.423 63.488 62.100 -0.059 0.000 1.141 265 T CB -0.151 68.693 68.868 -0.039 0.000 0.868 265 T HN 0.147 nan 8.240 nan 0.000 0.444 266 K N 1.057 121.312 120.400 -0.241 0.000 2.097 266 K HA -0.022 4.298 4.320 0.000 0.000 0.206 266 K C 2.454 178.977 176.600 -0.127 0.000 1.049 266 K CA 1.167 57.326 56.287 -0.215 0.000 0.933 266 K CB -0.287 31.896 32.500 -0.528 0.000 0.717 266 K HN 0.271 nan 8.250 nan 0.000 0.442 267 A N 0.637 123.363 122.820 -0.156 0.000 1.902 267 A HA -0.162 4.158 4.320 0.000 0.000 0.217 267 A C 1.980 179.548 177.584 -0.027 0.000 1.181 267 A CA 1.289 53.267 52.037 -0.099 0.000 0.623 267 A CB -0.774 18.163 19.000 -0.104 0.000 0.818 267 A HN 0.521 nan 8.150 nan 0.000 0.443 268 F N 0.493 120.388 119.950 -0.091 0.000 2.146 268 F HA -0.138 4.389 4.527 0.000 0.000 0.298 268 F C 2.243 178.056 175.800 0.022 0.000 1.096 268 F CA 1.824 59.794 58.000 -0.051 0.000 1.275 268 F CB -0.147 38.823 39.000 -0.049 0.000 1.008 268 F HN 0.035 nan 8.300 nan 0.000 0.480 269 V N 0.467 120.490 119.914 0.182 0.000 2.287 269 V HA -0.333 3.787 4.120 0.000 0.000 0.248 269 V C 1.987 178.054 176.094 -0.045 0.000 1.053 269 V CA 2.363 64.762 62.300 0.165 0.000 1.027 269 V CB -0.660 31.281 31.823 0.197 0.000 0.646 269 V HN 0.298 nan 8.190 nan 0.000 0.447 270 D N -0.511 119.846 120.400 -0.071 0.000 2.183 270 D HA -0.093 4.547 4.640 0.000 0.000 0.203 270 D C 2.157 178.371 176.300 -0.143 0.000 0.969 270 D CA 1.098 55.035 54.000 -0.104 0.000 0.842 270 D CB -0.031 40.718 40.800 -0.084 0.000 0.957 270 D HN 0.591 nan 8.370 nan 0.000 0.484 271 E N -0.601 119.492 120.200 -0.178 0.000 2.431 271 E HA 0.072 4.422 4.350 0.000 0.000 0.200 271 E C 1.458 177.884 176.600 -0.290 0.000 0.995 271 E CA 0.065 56.349 56.400 -0.194 0.000 0.915 271 E CB 1.224 30.826 29.700 -0.163 0.000 0.930 271 E HN 0.052 nan 8.360 nan 0.000 0.496 272 V N -0.269 119.370 119.914 -0.459 0.000 3.134 272 V HA -0.070 4.050 4.120 0.000 0.000 0.222 272 V C 1.590 177.496 176.094 -0.314 0.000 1.247 272 V CA 0.315 62.227 62.300 -0.647 0.000 1.281 272 V CB -0.550 30.438 31.823 -1.391 0.000 1.169 272 V HN 0.161 nan 8.190 nan 0.000 0.512 273 Y N 1.634 121.665 120.300 -0.448 0.000 2.089 273 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 273 Y C 2.320 178.039 175.900 -0.302 0.000 1.139 273 Y CA 1.605 59.597 58.100 -0.180 0.000 1.123 273 Y CB -0.497 37.938 38.460 -0.042 0.000 0.980 273 Y HN 0.111 nan 8.280 nan 0.000 0.493 274 I N 0.976 121.320 120.570 -0.377 0.000 2.226 274 I HA -0.164 4.006 4.170 0.000 0.000 0.245 274 I C -0.455 175.485 176.117 -0.295 0.000 1.100 274 I CA 1.120 62.126 61.300 -0.490 0.000 1.374 274 I CB -2.704 35.066 38.000 -0.383 0.000 1.057 274 I HN 0.171 nan 8.210 nan 0.000 0.413 275 P HA -0.119 nan 4.420 nan 0.000 0.216 275 P C 1.154 178.417 177.300 -0.062 0.000 1.150 275 P CA 1.381 64.415 63.100 -0.110 0.000 0.837 275 P CB 0.051 31.705 31.700 -0.076 0.000 0.786 276 D N -0.929 119.466 120.400 -0.009 0.000 2.117 276 D HA -0.119 4.521 4.640 0.000 0.000 0.197 276 D C 1.960 178.251 176.300 -0.015 0.000 0.987 276 D CA 0.769 54.828 54.000 0.098 0.000 0.829 276 D CB -0.894 40.111 40.800 0.340 0.000 0.961 276 D HN 0.081 nan 8.370 nan 0.000 0.460 277 L N 0.140 121.189 121.223 -0.290 0.000 2.042 277 L HA -0.199 4.141 4.340 0.000 0.000 0.210 277 L C 1.969 178.709 176.870 -0.216 0.000 1.076 277 L CA 1.006 55.587 54.840 -0.432 0.000 0.749 277 L CB -0.075 41.556 42.059 -0.713 0.000 0.893 277 L HN 0.071 nan 8.230 nan 0.000 0.432 278 L N -1.123 119.990 121.223 -0.184 0.000 2.093 278 L HA -0.149 4.191 4.340 0.000 0.000 0.208 278 L C 2.418 179.252 176.870 -0.060 0.000 1.085 278 L CA 1.192 55.960 54.840 -0.120 0.000 0.755 278 L CB -1.050 40.939 42.059 -0.116 0.000 0.904 278 L HN 0.044 nan 8.230 nan 0.000 0.435 279 V N -1.183 118.712 119.914 -0.032 0.000 2.427 279 V HA -0.202 3.918 4.120 0.000 0.000 0.248 279 V C 2.392 178.503 176.094 0.028 0.000 1.051 279 V CA 1.165 63.467 62.300 0.004 0.000 1.048 279 V CB 0.231 32.069 31.823 0.024 0.000 0.666 279 V HN 0.212 nan 8.190 nan 0.000 0.456 280 V N 0.218 120.149 119.914 0.029 0.000 2.358 280 V HA -0.186 3.934 4.120 0.000 0.000 0.246 280 V C 2.688 178.821 176.094 0.064 0.000 1.047 280 V CA 1.890 64.221 62.300 0.051 0.000 1.035 280 V CB -1.104 30.683 31.823 -0.060 0.000 0.658 280 V HN 0.581 nan 8.190 nan 0.000 0.452 281 A N 0.082 122.884 122.820 -0.030 0.000 1.933 281 A HA -0.076 4.244 4.320 0.000 0.000 0.218 281 A C 2.412 180.043 177.584 0.077 0.000 1.175 281 A CA 1.907 53.947 52.037 0.006 0.000 0.628 281 A CB -0.692 18.275 19.000 -0.056 0.000 0.814 281 A HN 0.560 nan 8.150 nan 0.000 0.444 282 A N -0.174 122.669 122.820 0.039 0.000 1.933 282 A HA 0.173 4.493 4.320 0.000 0.000 0.218 282 A C 2.402 180.018 177.584 0.054 0.000 1.175 282 A CA 1.908 53.966 52.037 0.035 0.000 0.628 282 A CB -0.811 18.193 19.000 0.006 0.000 0.814 282 A HN 1.045 nan 8.150 nan 0.000 0.444 283 A N -2.371 120.488 122.820 0.065 0.000 2.066 283 A HA 0.117 4.437 4.320 0.000 0.000 0.218 283 A C 1.191 178.772 177.584 -0.007 0.000 1.157 283 A CA 0.804 52.837 52.037 -0.006 0.000 0.670 283 A CB -0.401 18.570 19.000 -0.048 0.000 0.804 283 A HN 0.557 nan 8.150 nan 0.000 0.453 284 Y N -0.511 119.932 120.300 0.238 0.000 2.736 284 Y HA 0.250 4.801 4.550 0.000 0.000 0.293 284 Y C 1.287 177.407 175.900 0.367 0.000 1.062 284 Y CA -0.447 57.896 58.100 0.405 0.000 1.247 284 Y CB 0.354 38.982 38.460 0.280 0.000 1.200 284 Y HN 0.167 nan 8.280 nan 0.000 0.552 285 K N 0.339 120.921 120.400 0.304 0.000 2.442 285 K HA -0.154 4.167 4.320 0.000 0.000 0.198 285 K C 1.296 177.999 176.600 0.172 0.000 1.044 285 K CA 1.339 57.744 56.287 0.197 0.000 0.948 285 K CB 0.041 32.596 32.500 0.090 0.000 0.762 285 K HN 0.518 nan 8.250 nan 0.000 0.472 286 D N -0.216 120.325 120.400 0.235 0.000 2.264 286 D HA -0.197 4.443 4.640 0.000 0.000 0.208 286 D C 0.993 177.191 176.300 -0.169 0.000 0.966 286 D CA 0.695 54.726 54.000 0.053 0.000 0.864 286 D CB -0.514 40.373 40.800 0.144 0.000 0.933 286 D HN 0.269 nan 8.370 nan 0.000 0.499 287 W N 1.943 123.318 121.300 0.125 0.000 2.961 287 W HA 0.043 4.703 4.660 0.000 0.000 0.240 287 W C 1.911 178.423 176.519 -0.012 0.000 1.305 287 W CA 1.175 58.587 57.345 0.113 0.000 1.465 287 W CB -0.374 29.251 29.460 0.275 0.000 1.135 287 W HN 0.081 nan 8.180 nan 0.000 0.688 288 T N -3.224 111.342 114.554 0.021 0.000 3.118 288 T HA -0.106 4.244 4.350 0.000 0.000 0.260 288 T C 1.462 176.071 174.700 -0.152 0.000 1.139 288 T CA 0.754 62.837 62.100 -0.028 0.000 1.085 288 T CB 0.070 68.924 68.868 -0.024 0.000 0.934 288 T HN 0.031 nan 8.240 nan 0.000 0.518 289 Q N 0.004 119.532 119.800 -0.454 0.000 2.319 289 Q HA 0.257 4.597 4.340 0.000 0.000 0.209 289 Q C -0.754 174.894 176.000 -0.587 0.000 0.884 289 Q CA 0.275 55.734 55.803 -0.573 0.000 0.938 289 Q CB 0.391 28.641 28.738 -0.813 0.000 1.098 289 Q HN 0.673 nan 8.270 nan 0.000 0.517 290 Y N -1.019 119.225 120.300 -0.094 0.000 2.524 290 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 290 Y C 1.226 177.180 175.900 0.091 0.000 1.012 290 Y CA -1.119 56.936 58.100 -0.074 0.000 1.068 290 Y CB 1.442 39.724 38.460 -0.297 0.000 1.249 290 Y HN 0.083 nan 8.280 nan 0.000 0.468 291 G N -0.046 108.929 108.800 0.293 0.000 2.132 291 G HA2 -0.119 3.841 3.960 0.000 0.000 0.234 291 G HA3 -0.119 3.841 3.960 0.000 0.000 0.234 291 G C 0.345 175.395 174.900 0.251 0.000 0.989 291 G CA -0.189 45.084 45.100 0.288 0.000 0.676 291 G HN 1.184 nan 8.290 nan 0.000 0.522 292 G N -0.567 108.370 108.800 0.229 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 0.303 175.347 174.900 0.240 0.000 1.197 292 G CA 0.909 46.163 45.100 0.256 0.000 0.870 292 G HN 1.476 nan 8.290 nan 0.000 0.548 293 T N -2.445 112.265 114.554 0.259 0.000 2.865 293 T HA 0.501 4.851 4.350 0.000 0.000 0.294 293 T C -0.266 174.451 174.700 0.028 0.000 1.119 293 T CA -0.719 61.453 62.100 0.119 0.000 1.007 293 T CB 2.407 71.321 68.868 0.077 0.000 1.225 293 T HN 0.232 nan 8.240 nan 0.000 0.515 294 D N 0.217 120.547 120.400 -0.117 0.000 2.394 294 D HA 0.177 4.817 4.640 0.000 0.000 0.226 294 D C 0.003 176.171 176.300 -0.219 0.000 0.990 294 D CA 0.608 54.550 54.000 -0.097 0.000 0.902 294 D CB 0.229 41.003 40.800 -0.043 0.000 1.038 294 D HN 0.507 nan 8.370 nan 0.000 0.499 295 N N 0.118 118.514 118.700 -0.507 0.000 2.240 295 N HA 0.401 5.141 4.740 0.000 0.000 0.302 295 N C -1.131 173.834 175.510 -0.909 0.000 1.106 295 N CA -0.379 52.385 53.050 -0.476 0.000 0.778 295 N CB 2.010 40.393 38.487 -0.173 0.000 1.431 295 N HN -0.133 nan 8.380 nan 0.000 0.479 296 F N 0.643 120.470 119.950 -0.204 0.000 2.569 296 F HA 0.583 5.110 4.527 0.000 0.000 0.312 296 F C -0.087 175.498 175.800 -0.358 0.000 1.109 296 F CA -0.836 57.053 58.000 -0.185 0.000 0.919 296 F CB 2.139 41.122 39.000 -0.028 0.000 1.211 296 F HN 0.233 nan 8.300 nan 0.000 0.446 297 I N 1.522 121.937 120.570 -0.258 0.000 2.686 297 I HA 0.713 4.883 4.170 0.000 0.000 0.295 297 I C -1.162 174.679 176.117 -0.460 0.000 1.114 297 I CA 0.006 61.027 61.300 -0.465 0.000 1.038 297 I CB 2.321 39.866 38.000 -0.758 0.000 1.238 297 I HN 0.634 nan 8.210 nan 0.000 0.420 298 T N 5.373 119.675 114.554 -0.419 0.000 2.932 298 T HA 0.486 4.836 4.350 0.000 0.000 0.318 298 T C -0.182 174.372 174.700 -0.243 0.000 1.265 298 T CA -0.316 61.554 62.100 -0.384 0.000 1.036 298 T CB 0.989 69.730 68.868 -0.211 0.000 1.209 298 T HN 0.479 nan 8.240 nan 0.000 0.484 299 F N 1.708 121.430 119.950 -0.380 0.000 2.704 299 F HA 0.408 4.935 4.527 0.000 0.000 0.304 299 F C 1.630 177.295 175.800 -0.225 0.000 1.094 299 F CA -0.148 57.586 58.000 -0.444 0.000 1.275 299 F CB 0.761 39.540 39.000 -0.369 0.000 1.073 299 F HN 0.937 nan 8.300 nan 0.000 0.586 300 G N 1.981 110.821 108.800 0.066 0.000 2.733 300 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 300 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 300 G C -1.343 173.632 174.900 0.125 0.000 1.373 300 G CA -0.740 44.432 45.100 0.120 0.000 0.838 300 G HN 0.229 nan 8.290 nan 0.000 0.588 301 E N -0.897 119.416 120.200 0.188 0.000 2.407 301 E HA 0.706 5.057 4.350 0.000 0.000 0.279 301 E C -0.268 176.378 176.600 0.078 0.000 1.012 301 E CA -0.568 55.817 56.400 -0.025 0.000 0.800 301 E CB 0.715 30.269 29.700 -0.243 0.000 1.276 301 E HN 1.679 nan 8.360 nan 0.000 0.452 302 F N 0.501 120.575 119.950 0.207 0.000 2.561 302 F HA -0.130 4.397 4.527 0.000 0.000 0.427 302 F C -2.140 173.752 175.800 0.154 0.000 1.139 302 F CA 0.143 58.260 58.000 0.196 0.000 1.360 302 F CB -0.994 38.174 39.000 0.280 0.000 1.972 302 F HN 0.231 nan 8.300 nan 0.000 0.767 303 P HA 0.121 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 -0.281 62.890 63.100 0.118 0.000 0.790 303 P CB 1.420 33.149 31.700 0.050 0.000 0.951 304 K N 0.291 120.735 120.400 0.074 0.000 2.242 304 K HA 0.055 4.375 4.320 0.000 0.000 0.200 304 K C 0.202 176.812 176.600 0.017 0.000 1.050 304 K CA 0.928 57.229 56.287 0.023 0.000 0.981 304 K CB 0.145 32.680 32.500 0.058 0.000 0.795 304 K HN 0.516 nan 8.250 nan 0.000 0.477 305 D N 0.865 121.299 120.400 0.056 0.000 2.549 305 D HA 0.078 4.718 4.640 0.000 0.000 0.251 305 D C 0.471 176.829 176.300 0.097 0.000 1.153 305 D CA -0.081 53.977 54.000 0.096 0.000 0.861 305 D CB 1.317 42.186 40.800 0.115 0.000 1.207 305 D HN -0.170 nan 8.370 nan 0.000 0.543 306 E N 2.544 122.803 120.200 0.099 0.000 2.401 306 E HA -0.161 4.189 4.350 0.000 0.000 0.199 306 E C 0.325 176.841 176.600 -0.140 0.000 1.023 306 E CA 0.847 57.227 56.400 -0.034 0.000 0.859 306 E CB 0.188 29.821 29.700 -0.111 0.000 0.780 306 E HN 0.617 nan 8.360 nan 0.000 0.523 307 Y N -0.245 120.051 120.300 -0.006 0.000 2.507 307 Y HA 0.167 4.717 4.550 0.000 0.000 0.254 307 Y C 0.160 176.084 175.900 0.039 0.000 1.171 307 Y CA -0.420 57.686 58.100 0.010 0.000 1.238 307 Y CB 0.855 39.333 38.460 0.031 0.000 1.148 307 Y HN -0.192 nan 8.280 nan 0.000 0.525 308 D N 0.025 120.509 120.400 0.140 0.000 2.421 308 D HA 0.235 4.875 4.640 0.000 0.000 0.254 308 D C 0.570 176.905 176.300 0.059 0.000 1.238 308 D CA -0.130 53.929 54.000 0.099 0.000 0.919 308 D CB 0.900 41.762 40.800 0.103 0.000 1.152 308 D HN 0.103 nan 8.370 nan 0.000 0.552 309 L N 2.724 123.964 121.223 0.028 0.000 2.191 309 L HA -0.089 4.251 4.340 0.000 0.000 0.212 309 L C 1.429 178.321 176.870 0.036 0.000 1.103 309 L CA 0.884 55.729 54.840 0.009 0.000 0.769 309 L CB -0.239 41.790 42.059 -0.051 0.000 0.908 309 L HN 0.377 nan 8.230 nan 0.000 0.438 310 N N -0.850 117.876 118.700 0.042 0.000 2.461 310 N HA -0.091 4.649 4.740 0.000 0.000 0.188 310 N C 1.634 177.174 175.510 0.051 0.000 1.134 310 N CA 0.614 53.691 53.050 0.045 0.000 0.878 310 N CB 0.205 38.717 38.487 0.040 0.000 0.972 310 N HN 0.243 nan 8.380 nan 0.000 0.456 311 S N -0.268 115.469 115.700 0.062 0.000 2.593 311 S HA 0.155 4.625 4.470 0.000 0.000 0.217 311 S C 0.663 175.320 174.600 0.095 0.000 0.966 311 S CA -0.377 57.866 58.200 0.071 0.000 0.914 311 S CB 0.235 63.480 63.200 0.075 0.000 0.776 311 S HN 0.110 nan 8.310 nan 0.000 0.523 312 R N 0.047 120.608 120.500 0.101 0.000 2.531 312 R HA 0.337 4.677 4.340 0.000 0.000 0.273 312 R C 0.734 177.126 176.300 0.155 0.000 1.070 312 R CA -0.317 55.874 56.100 0.153 0.000 1.112 312 R CB 0.238 30.622 30.300 0.140 0.000 1.049 312 R HN 0.297 nan 8.270 nan 0.000 0.508 313 F N 1.669 121.619 119.950 -0.000 0.000 2.171 313 F HA -0.023 4.504 4.527 0.000 0.000 0.300 313 F C -0.041 175.625 175.800 -0.223 0.000 1.090 313 F CA 1.116 58.959 58.000 -0.263 0.000 1.293 313 F CB 0.214 38.801 39.000 -0.688 0.000 1.013 313 F HN 0.249 nan 8.300 nan 0.000 0.486 314 F N 1.486 121.497 119.950 0.102 0.000 2.420 314 F HA 0.451 4.978 4.527 0.000 0.000 0.342 314 F C 0.060 175.871 175.800 0.017 0.000 1.113 314 F CA -1.000 56.984 58.000 -0.026 0.000 1.059 314 F CB 0.814 39.804 39.000 -0.016 0.000 1.128 314 F HN -0.421 nan 8.300 nan 0.000 0.475 315 K N 4.227 124.733 120.400 0.177 0.000 2.098 315 K HA 0.473 4.793 4.320 0.000 0.000 0.258 315 K C -2.505 174.136 176.600 0.068 0.000 0.973 315 K CA -2.521 53.825 56.287 0.098 0.000 0.898 315 K CB 0.388 32.928 32.500 0.065 0.000 1.057 315 K HN 0.203 nan 8.250 nan 0.000 0.447 316 P HA 0.352 nan 4.420 nan 0.000 0.273 316 P C -0.343 176.959 177.300 0.004 0.000 1.250 316 P CA -0.362 62.736 63.100 -0.004 0.000 0.793 316 P CB 0.883 32.580 31.700 -0.005 0.000 1.011 317 G N -1.479 107.295 108.800 -0.044 0.000 2.368 317 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 317 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 317 G C -2.150 172.663 174.900 -0.144 0.000 1.467 317 G CA -0.444 44.636 45.100 -0.034 0.000 0.804 317 G HN 0.386 nan 8.290 nan 0.000 0.535 318 V N -0.281 119.528 119.914 -0.174 0.000 2.709 318 V HA 0.750 4.870 4.120 0.000 0.000 0.308 318 V C -0.529 175.320 176.094 -0.407 0.000 1.062 318 V CA -0.694 61.379 62.300 -0.380 0.000 0.901 318 V CB 1.809 33.341 31.823 -0.485 0.000 1.003 318 V HN 0.781 nan 8.190 nan 0.000 0.425 319 V N 4.711 124.314 119.914 -0.518 0.000 2.638 319 V HA 0.581 4.702 4.120 0.000 0.000 0.306 319 V C -1.092 174.676 176.094 -0.543 0.000 1.052 319 V CA -0.555 61.442 62.300 -0.505 0.000 0.885 319 V CB 1.919 33.311 31.823 -0.718 0.000 0.999 319 V HN 0.678 nan 8.190 nan 0.000 0.424 320 F N 3.972 123.867 119.950 -0.092 0.000 2.443 320 F HA 0.635 5.162 4.527 0.000 0.000 0.335 320 F C 0.717 176.482 175.800 -0.058 0.000 1.104 320 F CA -1.099 56.874 58.000 -0.045 0.000 1.013 320 F CB 1.577 40.576 39.000 -0.002 0.000 1.136 320 F HN 0.379 nan 8.300 nan 0.000 0.470 321 K N 2.341 122.822 120.400 0.135 0.000 3.077 321 K HA -0.285 4.035 4.320 0.000 0.000 0.264 321 K C 0.301 176.913 176.600 0.020 0.000 1.008 321 K CA 0.760 57.084 56.287 0.062 0.000 0.740 321 K CB -1.558 30.981 32.500 0.064 0.000 1.273 321 K HN 0.808 nan 8.250 nan 0.000 0.477 322 R N -1.525 118.995 120.500 0.035 0.000 3.863 322 R HA -0.214 4.126 4.340 0.000 0.000 0.313 322 R C -0.255 176.079 176.300 0.057 0.000 1.202 322 R CA 1.148 57.292 56.100 0.073 0.000 0.852 322 R CB -1.320 28.863 30.300 -0.194 0.000 1.292 322 R HN 0.412 nan 8.270 nan 0.000 0.519 323 D N 0.175 120.529 120.400 -0.077 0.000 2.558 323 D HA 0.080 4.720 4.640 0.000 0.000 0.221 323 D C 0.348 176.605 176.300 -0.071 0.000 1.143 323 D CA -0.219 53.779 54.000 -0.003 0.000 1.010 323 D CB -0.225 40.592 40.800 0.029 0.000 1.068 323 D HN 0.162 nan 8.370 nan 0.000 0.511 324 F N 1.198 121.203 119.950 0.091 0.000 2.811 324 F HA 0.078 4.605 4.527 0.000 0.000 0.301 324 F C 1.953 177.795 175.800 0.070 0.000 1.151 324 F CA 0.230 58.275 58.000 0.075 0.000 1.412 324 F CB 0.317 39.358 39.000 0.069 0.000 1.113 324 F HN 0.094 nan 8.300 nan 0.000 0.579 325 K N -0.244 120.272 120.400 0.193 0.000 2.432 325 K HA 0.031 4.351 4.320 0.000 0.000 0.196 325 K C 0.039 176.696 176.600 0.095 0.000 1.038 325 K CA 0.551 56.918 56.287 0.134 0.000 0.986 325 K CB -0.108 32.458 32.500 0.110 0.000 0.782 325 K HN 0.005 nan 8.250 nan 0.000 0.485 326 N N 0.907 119.652 118.700 0.074 0.000 2.813 326 N HA 0.184 4.924 4.740 0.000 0.000 0.282 326 N C -0.925 174.613 175.510 0.046 0.000 1.748 326 N CA -0.199 52.889 53.050 0.064 0.000 0.860 326 N CB 0.700 39.229 38.487 0.071 0.000 1.204 326 N HN 0.034 nan 8.380 nan 0.000 0.490 327 I N 1.220 121.815 120.570 0.042 0.000 2.556 327 I HA 0.005 4.175 4.170 0.000 0.000 0.284 327 I C 0.672 176.818 176.117 0.048 0.000 1.114 327 I CA 0.178 61.487 61.300 0.015 0.000 1.418 327 I CB 0.494 38.518 38.000 0.040 0.000 1.394 327 I HN -0.189 nan 8.210 nan 0.000 0.552 328 K N 7.268 127.696 120.400 0.046 0.000 2.110 328 K HA 0.488 4.809 4.320 0.000 0.000 0.263 328 K C -2.404 174.254 176.600 0.097 0.000 0.975 328 K CA -1.965 54.388 56.287 0.111 0.000 0.895 328 K CB 0.818 33.452 32.500 0.223 0.000 1.060 328 K HN 0.196 nan 8.250 nan 0.000 0.448 329 P HA 0.036 nan 4.420 nan 0.000 0.269 329 P C -0.424 176.983 177.300 0.179 0.000 1.215 329 P CA -0.309 62.862 63.100 0.118 0.000 0.780 329 P CB 0.241 31.996 31.700 0.093 0.000 0.898 330 F N 2.508 122.458 119.950 -0.001 0.000 2.444 330 F HA 0.255 4.782 4.527 0.000 0.000 0.360 330 F C -0.063 175.794 175.800 0.095 0.000 1.106 330 F CA -0.827 57.170 58.000 -0.005 0.000 1.170 330 F CB -0.074 38.851 39.000 -0.124 0.000 1.113 330 F HN 0.100 nan 8.300 nan 0.000 0.521 331 D N 6.176 126.452 120.400 -0.206 0.000 2.427 331 D HA 0.128 4.768 4.640 0.000 0.000 0.226 331 D C 0.759 176.798 176.300 -0.435 0.000 1.076 331 D CA -0.430 53.398 54.000 -0.287 0.000 0.849 331 D CB 1.173 41.977 40.800 0.007 0.000 1.052 331 D HN 0.759 nan 8.370 nan 0.000 0.515 332 K N 3.028 123.045 120.400 -0.639 0.000 2.362 332 K HA -0.066 4.254 4.320 0.000 0.000 0.200 332 K C 1.071 177.829 176.600 0.263 0.000 1.046 332 K CA 0.690 56.859 56.287 -0.196 0.000 0.952 332 K CB 0.036 32.579 32.500 0.072 0.000 0.753 332 K HN 0.278 nan 8.250 nan 0.000 0.466 333 M N 0.922 120.584 119.600 0.103 0.000 2.595 333 M HA 0.045 4.525 4.480 0.000 0.000 0.248 333 M C 0.960 177.304 176.300 0.072 0.000 1.119 333 M CA 0.949 56.278 55.300 0.049 0.000 1.079 333 M CB -0.084 32.486 32.600 -0.050 0.000 1.472 333 M HN 0.182 nan 8.290 nan 0.000 0.501 334 Q N 0.272 120.091 119.800 0.031 0.000 2.246 334 Q HA 0.336 4.676 4.340 0.000 0.000 0.202 334 Q C 0.171 176.155 176.000 -0.027 0.000 0.883 334 Q CA 0.099 55.815 55.803 -0.146 0.000 0.952 334 Q CB 0.538 28.937 28.738 -0.566 0.000 1.078 334 Q HN 0.478 nan 8.270 nan 0.000 0.493 335 I N 1.675 122.393 120.570 0.247 0.000 2.371 335 I HA 0.121 4.291 4.170 0.000 0.000 0.290 335 I C 0.249 176.402 176.117 0.060 0.000 1.028 335 I CA 0.120 61.605 61.300 0.309 0.000 1.345 335 I CB 0.778 39.013 38.000 0.392 0.000 1.407 335 I HN -0.149 nan 8.210 nan 0.000 0.501 336 E N 5.841 126.064 120.200 0.038 0.000 2.293 336 E HA 0.398 4.748 4.350 0.000 0.000 0.270 336 E C -1.250 175.278 176.600 -0.120 0.000 0.879 336 E CA -0.847 55.501 56.400 -0.087 0.000 0.756 336 E CB 2.417 32.072 29.700 -0.075 0.000 1.208 336 E HN 0.500 nan 8.360 nan 0.000 0.428 337 E N 2.088 122.157 120.200 -0.218 0.000 2.113 337 E HA 0.233 4.583 4.350 0.000 0.000 0.273 337 E C -0.665 175.817 176.600 -0.197 0.000 0.924 337 E CA -0.420 55.863 56.400 -0.194 0.000 0.764 337 E CB 1.134 30.688 29.700 -0.244 0.000 1.104 337 E HN 0.337 nan 8.360 nan 0.000 0.406 338 H N 1.246 120.236 119.070 -0.134 0.000 2.551 338 H HA 0.128 4.684 4.556 0.000 0.000 0.358 338 H C 0.884 176.156 175.328 -0.093 0.000 1.151 338 H CA -0.133 55.859 56.048 -0.093 0.000 1.374 338 H CB 1.825 31.553 29.762 -0.056 0.000 1.473 338 H HN 0.391 nan 8.280 nan 0.000 0.574 339 V N 0.298 120.217 119.914 0.009 0.000 3.398 339 V HA 0.138 4.258 4.120 0.000 0.000 0.298 339 V C 1.985 178.058 176.094 -0.036 0.000 1.496 339 V CA -0.275 62.036 62.300 0.018 0.000 1.044 339 V CB 0.452 32.298 31.823 0.039 0.000 0.880 339 V HN 0.465 nan 8.190 nan 0.000 0.443 340 R N 1.544 122.002 120.500 -0.071 0.000 2.117 340 R HA -0.111 4.229 4.340 0.000 0.000 0.243 340 R C 1.521 177.571 176.300 -0.417 0.000 1.143 340 R CA 2.021 57.978 56.100 -0.238 0.000 0.968 340 R CB -0.674 29.452 30.300 -0.290 0.000 0.863 340 R HN 0.739 nan 8.270 nan 0.000 0.444 341 H N -1.177 117.810 119.070 -0.139 0.000 2.487 341 H HA 0.354 4.910 4.556 0.000 0.000 0.290 341 H C -0.169 174.811 175.328 -0.580 0.000 1.081 341 H CA -0.111 55.764 56.048 -0.289 0.000 1.116 341 H CB 0.602 30.221 29.762 -0.238 0.000 1.560 341 H HN -0.020 nan 8.280 nan 0.000 0.548 342 S N -0.351 115.136 115.700 -0.355 0.000 2.648 342 S HA 0.183 4.653 4.470 0.000 0.000 0.305 342 S C -0.170 174.155 174.600 -0.458 0.000 1.094 342 S CA -0.786 57.140 58.200 -0.457 0.000 0.983 342 S CB 1.628 64.817 63.200 -0.019 0.000 1.101 342 S HN 0.308 nan 8.310 nan 0.000 0.514 343 W N 2.706 123.628 121.300 -0.631 0.000 1.496 343 W HA 0.378 5.038 4.660 0.000 0.000 0.422 343 W C -0.977 174.988 176.519 -0.923 0.000 0.638 343 W CA -0.667 56.160 57.345 -0.863 0.000 2.105 343 W CB -1.399 27.176 29.460 -1.475 0.000 1.639 343 W HN 0.548 nan 8.180 nan 0.000 0.304 344 Y N -0.765 119.536 120.300 0.001 0.000 2.605 344 Y HA 0.236 4.786 4.550 0.000 0.000 0.343 344 Y C 0.689 176.586 175.900 -0.005 0.000 1.036 344 Y CA -1.483 56.628 58.100 0.018 0.000 1.065 344 Y CB 1.187 39.651 38.460 0.008 0.000 1.288 344 Y HN -0.082 nan 8.280 nan 0.000 0.481 345 E N 1.270 121.577 120.200 0.179 0.000 2.415 345 E HA 0.338 4.688 4.350 0.000 0.000 0.263 345 E C 0.468 177.099 176.600 0.052 0.000 0.995 345 E CA 0.953 57.404 56.400 0.085 0.000 0.915 345 E CB 0.359 30.103 29.700 0.073 0.000 0.951 345 E HN 0.860 nan 8.360 nan 0.000 0.449 346 G N 2.314 111.124 108.800 0.017 0.000 2.584 346 G HA2 -0.126 3.834 3.960 0.000 0.000 0.229 346 G HA3 -0.126 3.834 3.960 0.000 0.000 0.229 346 G C 0.160 175.046 174.900 -0.024 0.000 1.320 346 G CA -0.166 44.931 45.100 -0.006 0.000 0.891 346 G HN 0.787 nan 8.290 nan 0.000 0.573 347 A N -0.820 121.978 122.820 -0.036 0.000 2.704 347 A HA 0.626 4.946 4.320 0.000 0.000 0.260 347 A C 0.375 177.921 177.584 -0.062 0.000 1.144 347 A CA 1.280 53.285 52.037 -0.053 0.000 0.985 347 A CB 0.280 19.247 19.000 -0.056 0.000 1.256 347 A HN 0.877 nan 8.150 nan 0.000 0.598 348 E N 1.340 121.497 120.200 -0.072 0.000 2.194 348 E HA 0.566 4.916 4.350 0.000 0.000 0.284 348 E C 0.293 176.783 176.600 -0.182 0.000 1.035 348 E CA -0.279 56.057 56.400 -0.106 0.000 0.836 348 E CB 0.963 30.617 29.700 -0.077 0.000 1.070 348 E HN 0.445 nan 8.360 nan 0.000 0.401 349 A N 5.175 127.805 122.820 -0.317 0.000 2.407 349 A HA 0.365 4.686 4.320 0.000 0.000 0.248 349 A C -0.253 177.167 177.584 -0.274 0.000 1.082 349 A CA -0.232 51.518 52.037 -0.478 0.000 0.785 349 A CB 0.523 18.915 19.000 -1.013 0.000 1.020 349 A HN 0.608 nan 8.150 nan 0.000 0.489 350 R N 0.773 121.128 120.500 -0.242 0.000 2.621 350 R HA 0.254 4.594 4.340 0.000 0.000 0.284 350 R C -0.659 175.535 176.300 -0.176 0.000 0.998 350 R CA -0.671 55.334 56.100 -0.160 0.000 0.895 350 R CB 1.258 31.473 30.300 -0.141 0.000 1.195 350 R HN 0.972 nan 8.270 nan 0.000 0.450 351 H N 4.672 123.626 119.070 -0.193 0.000 2.928 351 H HA 0.063 4.619 4.556 0.000 0.000 0.338 351 H C -1.448 173.660 175.328 -0.367 0.000 1.047 351 H CA -0.960 54.927 56.048 -0.269 0.000 1.435 351 H CB 1.379 31.032 29.762 -0.181 0.000 1.428 351 H HN 0.165 nan 8.280 nan 0.000 0.590 352 P HA -0.128 nan 4.420 nan 0.000 0.225 352 P C 1.177 178.209 177.300 -0.447 0.000 1.148 352 P CA 0.895 63.436 63.100 -0.931 0.000 0.779 352 P CB -0.008 30.665 31.700 -1.712 0.000 0.780 353 W N 0.654 121.833 121.300 -0.201 0.000 2.937 353 W HA 0.101 4.761 4.660 0.000 0.000 0.245 353 W C 0.864 177.396 176.519 0.022 0.000 1.306 353 W CA 0.716 58.096 57.345 0.058 0.000 1.470 353 W CB -0.401 29.186 29.460 0.212 0.000 1.132 353 W HN 0.088 nan 8.180 nan 0.000 0.675 354 K N -0.835 119.677 120.400 0.187 0.000 2.758 354 K HA 0.275 4.595 4.320 0.000 0.000 0.208 354 K C 0.843 177.443 176.600 -0.001 0.000 1.091 354 K CA -0.240 56.096 56.287 0.081 0.000 1.059 354 K CB 0.722 33.265 32.500 0.073 0.000 0.801 354 K HN -0.166 nan 8.250 nan 0.000 0.470 355 G N 1.026 109.802 108.800 -0.039 0.000 2.594 355 G HA2 0.119 4.079 3.960 0.000 0.000 0.243 355 G HA3 0.119 4.079 3.960 0.000 0.000 0.243 355 G C -0.530 174.340 174.900 -0.049 0.000 1.229 355 G CA -0.091 44.955 45.100 -0.091 0.000 0.843 355 G HN 0.183 nan 8.290 nan 0.000 0.578 356 Q N -0.664 119.089 119.800 -0.079 0.000 2.331 356 Q HA 0.467 4.807 4.340 0.000 0.000 0.272 356 Q C -1.303 174.645 176.000 -0.086 0.000 1.062 356 Q CA -0.593 55.180 55.803 -0.050 0.000 0.806 356 Q CB 2.649 31.363 28.738 -0.041 0.000 1.312 356 Q HN 0.434 nan 8.270 nan 0.000 0.431 357 T N 2.800 117.347 114.554 -0.011 0.000 3.068 357 T HA 0.276 4.626 4.350 0.000 0.000 0.364 357 T C -0.847 173.956 174.700 0.171 0.000 1.161 357 T CA -0.481 61.628 62.100 0.015 0.000 1.155 357 T CB 0.371 69.302 68.868 0.106 0.000 1.060 357 T HN 0.416 nan 8.240 nan 0.000 0.513 358 Q N 3.269 123.208 119.800 0.232 0.000 2.674 358 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 358 Q C -2.668 173.522 176.000 0.316 0.000 1.011 358 Q CA -2.132 53.808 55.803 0.227 0.000 0.734 358 Q CB 1.658 30.479 28.738 0.139 0.000 1.201 358 Q HN 0.316 nan 8.270 nan 0.000 0.498 359 P HA 0.035 nan 4.420 nan 0.000 0.269 359 P C -0.453 176.885 177.300 0.063 0.000 1.209 359 P CA -0.134 62.988 63.100 0.037 0.000 0.776 359 P CB 0.719 32.267 31.700 -0.253 0.000 0.876 360 K N 3.109 123.522 120.400 0.023 0.000 2.762 360 K HA 0.216 4.536 4.320 0.000 0.000 0.272 360 K C -2.115 174.459 176.600 -0.043 0.000 1.093 360 K CA -0.839 55.462 56.287 0.023 0.000 1.048 360 K CB -0.309 32.206 32.500 0.024 0.000 1.304 360 K HN 0.323 nan 8.250 nan 0.000 0.511 361 Y N 2.395 122.561 120.300 -0.223 0.000 2.335 361 Y HA 0.286 4.836 4.550 0.000 0.000 0.331 361 Y C 1.126 176.769 175.900 -0.428 0.000 1.094 361 Y CA 0.634 58.388 58.100 -0.577 0.000 1.253 361 Y CB 1.269 39.443 38.460 -0.477 0.000 1.203 361 Y HN 0.616 nan 8.280 nan 0.000 0.508 362 T N 0.646 114.599 114.554 -1.002 0.000 3.111 362 T HA 0.255 4.605 4.350 0.000 0.000 0.284 362 T C -0.272 174.005 174.700 -0.706 0.000 0.983 362 T CA 0.105 61.879 62.100 -0.544 0.000 0.900 362 T CB -0.248 68.534 68.868 -0.143 0.000 1.132 362 T HN 0.716 nan 8.240 nan 0.000 0.531 363 D N 0.445 119.852 120.400 -1.655 0.000 9.601 363 D HA -0.171 4.469 4.640 0.000 0.000 0.351 363 D C -0.511 175.652 176.300 -0.228 0.000 2.917 363 D CA 0.182 53.564 54.000 -1.031 0.000 2.218 363 D CB -0.522 40.032 40.800 -0.410 0.000 1.166 363 D HN 0.423 nan 8.370 nan 0.000 1.105 364 L N 3.053 124.273 121.223 -0.004 0.000 2.597 364 L HA 0.059 4.399 4.340 0.000 0.000 0.271 364 L C 1.202 178.093 176.870 0.035 0.000 1.157 364 L CA 0.154 55.048 54.840 0.091 0.000 0.928 364 L CB -0.095 42.021 42.059 0.096 0.000 1.216 364 L HN 0.471 nan 8.230 nan 0.000 0.481 365 H N 0.195 119.321 119.070 0.093 0.000 3.211 365 H HA -0.134 4.422 4.556 0.000 0.000 0.240 365 H C 0.904 176.241 175.328 0.015 0.000 1.148 365 H CA 0.618 56.671 56.048 0.009 0.000 1.160 365 H CB -1.363 28.329 29.762 -0.117 0.000 1.232 365 H HN 0.806 nan 8.280 nan 0.000 0.321 366 G N 0.960 109.811 108.800 0.085 0.000 2.361 366 G HA2 0.265 4.225 3.960 0.000 0.000 0.260 366 G HA3 0.265 4.225 3.960 0.000 0.000 0.260 366 G C 0.364 175.285 174.900 0.035 0.000 1.261 366 G CA 0.712 45.828 45.100 0.026 0.000 0.897 366 G HN 0.379 nan 8.290 nan 0.000 0.499 367 D N 1.352 121.769 120.400 0.027 0.000 2.811 367 D HA -0.218 4.422 4.640 0.000 0.000 0.231 367 D C 0.822 177.151 176.300 0.048 0.000 1.157 367 D CA 1.619 55.631 54.000 0.021 0.000 0.716 367 D CB -0.813 39.983 40.800 -0.006 0.000 1.077 367 D HN 0.692 nan 8.370 nan 0.000 0.428 368 D N -1.519 118.949 120.400 0.113 0.000 2.981 368 D HA -0.241 4.399 4.640 0.000 0.000 0.223 368 D C -0.502 175.950 176.300 0.254 0.000 1.151 368 D CA 1.077 55.218 54.000 0.234 0.000 0.827 368 D CB -0.724 40.233 40.800 0.261 0.000 1.101 368 D HN 0.664 nan 8.370 nan 0.000 0.426 369 R N -0.147 120.380 120.500 0.045 0.000 2.514 369 R HA 0.542 4.882 4.340 0.000 0.000 0.301 369 R C 0.371 176.360 176.300 -0.518 0.000 0.962 369 R CA -0.638 55.296 56.100 -0.278 0.000 0.882 369 R CB 1.040 31.134 30.300 -0.344 0.000 1.143 369 R HN 0.260 nan 8.270 nan 0.000 0.452 370 Y N -1.874 117.816 120.300 -1.016 0.000 2.954 370 Y HA 0.483 5.033 4.550 0.000 0.000 0.267 370 Y C -0.519 174.506 175.900 -1.457 0.000 1.093 370 Y CA -0.718 56.710 58.100 -1.120 0.000 1.257 370 Y CB 0.635 38.614 38.460 -0.802 0.000 1.317 370 Y HN 0.391 nan 8.280 nan 0.000 0.587 371 S N -0.673 113.771 115.700 -2.093 0.000 2.547 371 S HA 0.286 4.756 4.470 0.000 0.000 0.270 371 S C -1.126 172.974 174.600 -0.834 0.000 1.150 371 S CA -0.654 56.846 58.200 -1.167 0.000 0.850 371 S CB 0.362 63.201 63.200 -0.601 0.000 1.118 371 S HN 0.406 nan 8.310 nan 0.000 0.461 372 W N 2.493 123.804 121.300 0.018 0.000 3.047 372 W HA 0.311 4.971 4.660 0.000 0.000 0.250 372 W C 0.977 177.619 176.519 0.205 0.000 1.314 372 W CA -0.360 57.089 57.345 0.174 0.000 1.540 372 W CB 0.194 29.857 29.460 0.338 0.000 1.127 372 W HN 0.280 nan 8.180 nan 0.000 0.679 373 M N 1.313 121.062 119.600 0.249 0.000 2.235 373 M HA 0.130 4.610 4.480 0.000 0.000 0.351 373 M C 0.625 177.007 176.300 0.136 0.000 1.178 373 M CA 0.202 55.612 55.300 0.183 0.000 1.143 373 M CB 0.908 33.558 32.600 0.083 0.000 1.530 373 M HN -0.208 nan 8.290 nan 0.000 0.461 374 K N 1.248 121.706 120.400 0.097 0.000 2.149 374 K HA 0.455 4.775 4.320 0.000 0.000 0.245 374 K C -0.269 176.297 176.600 -0.058 0.000 1.024 374 K CA -0.396 55.883 56.287 -0.014 0.000 0.899 374 K CB 0.519 32.943 32.500 -0.127 0.000 1.038 374 K HN 0.739 nan 8.250 nan 0.000 0.496 375 A N 2.638 125.424 122.820 -0.057 0.000 2.508 375 A HA 0.366 4.686 4.320 0.000 0.000 0.336 375 A C -2.518 175.005 177.584 -0.103 0.000 1.360 375 A CA -1.747 50.249 52.037 -0.068 0.000 0.841 375 A CB 0.278 19.261 19.000 -0.028 0.000 1.136 375 A HN 0.310 nan 8.150 nan 0.000 0.489 376 P HA 0.349 nan 4.420 nan 0.000 0.271 376 P C -0.473 176.656 177.300 -0.284 0.000 1.216 376 P CA -0.036 62.718 63.100 -0.577 0.000 0.776 376 P CB 0.692 31.439 31.700 -1.589 0.000 0.881 377 R N 2.149 122.652 120.500 0.005 0.000 2.725 377 R HA 0.404 4.744 4.340 0.000 0.000 0.277 377 R C -1.405 175.212 176.300 0.529 0.000 0.987 377 R CA -0.812 55.473 56.100 0.308 0.000 0.901 377 R CB 1.751 32.158 30.300 0.179 0.000 1.207 377 R HN 0.511 nan 8.270 nan 0.000 0.463 378 Y N 2.762 123.380 120.300 0.530 0.000 2.334 378 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 378 Y C 0.647 176.784 175.900 0.395 0.000 0.960 378 Y CA -0.236 58.161 58.100 0.496 0.000 1.164 378 Y CB 0.870 39.592 38.460 0.435 0.000 1.155 378 Y HN 0.751 nan 8.280 nan 0.000 0.478 379 M N 5.449 124.978 119.600 -0.119 0.000 2.393 379 M HA -0.307 4.173 4.480 0.000 0.000 0.201 379 M C 1.104 177.457 176.300 0.087 0.000 0.403 379 M CA 1.412 56.693 55.300 -0.032 0.000 0.471 379 M CB -1.756 30.846 32.600 0.002 0.000 1.669 379 M HN 1.172 nan 8.290 nan 0.000 0.864 380 G N -1.096 107.787 108.800 0.138 0.000 2.184 380 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 380 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 380 G C -0.119 174.862 174.900 0.136 0.000 0.975 380 G CA 0.680 45.855 45.100 0.126 0.000 0.642 380 G HN 0.567 nan 8.290 nan 0.000 0.536 381 E N 0.879 121.229 120.200 0.251 0.000 2.202 381 E HA 0.466 4.816 4.350 0.000 0.000 0.272 381 E C -2.573 174.191 176.600 0.273 0.000 0.951 381 E CA -2.059 54.491 56.400 0.251 0.000 0.813 381 E CB 2.131 32.063 29.700 0.387 0.000 1.151 381 E HN 0.176 nan 8.360 nan 0.000 0.398 382 P HA 0.217 nan 4.420 nan 0.000 0.281 382 P C -0.614 176.765 177.300 0.132 0.000 1.252 382 P CA -0.221 62.976 63.100 0.161 0.000 0.778 382 P CB 0.561 32.299 31.700 0.064 0.000 0.895 383 M N 1.528 121.240 119.600 0.186 0.000 2.253 383 M HA 0.350 4.830 4.480 0.000 0.000 0.314 383 M C 0.232 176.503 176.300 -0.049 0.000 1.019 383 M CA -0.963 54.319 55.300 -0.029 0.000 0.932 383 M CB 1.591 34.090 32.600 -0.169 0.000 1.606 383 M HN 0.400 nan 8.290 nan 0.000 0.430 384 E N 1.417 121.509 120.200 -0.181 0.000 2.384 384 E HA 0.285 4.635 4.350 0.000 0.000 0.266 384 E C -0.842 175.728 176.600 -0.050 0.000 1.012 384 E CA 0.309 56.677 56.400 -0.054 0.000 0.901 384 E CB 0.968 30.652 29.700 -0.025 0.000 0.967 384 E HN 0.679 nan 8.360 nan 0.000 0.435 385 T N 2.097 116.649 114.554 -0.003 0.000 2.887 385 T HA 0.761 5.111 4.350 0.000 0.000 0.292 385 T C -0.388 174.323 174.700 0.018 0.000 1.087 385 T CA 0.410 62.453 62.100 -0.096 0.000 1.009 385 T CB 1.407 70.067 68.868 -0.346 0.000 1.203 385 T HN 0.892 nan 8.240 nan 0.000 0.518 386 G N 2.194 110.973 108.800 -0.035 0.000 2.331 386 G HA2 -0.001 3.959 3.960 0.000 0.000 0.479 386 G HA3 -0.001 3.959 3.960 0.000 0.000 0.479 386 G C -2.509 172.396 174.900 0.009 0.000 1.262 386 G CA -0.158 44.953 45.100 0.018 0.000 1.029 386 G HN 0.560 nan 8.290 nan 0.000 0.487 387 P HA -0.001 nan 4.420 nan 0.000 0.216 387 P C 2.200 179.450 177.300 -0.084 0.000 1.150 387 P CA 1.048 64.135 63.100 -0.021 0.000 0.837 387 P CB 0.114 31.782 31.700 -0.053 0.000 0.786 388 L N -1.172 120.021 121.223 -0.051 0.000 2.093 388 L HA -0.120 4.220 4.340 0.000 0.000 0.208 388 L C 2.138 178.942 176.870 -0.111 0.000 1.085 388 L CA 1.677 56.460 54.840 -0.094 0.000 0.755 388 L CB -0.796 41.255 42.059 -0.012 0.000 0.904 388 L HN -0.030 nan 8.230 nan 0.000 0.435 389 A N -0.620 122.223 122.820 0.038 0.000 1.898 389 A HA -0.291 4.029 4.320 0.000 0.000 0.216 389 A C 2.150 179.683 177.584 -0.086 0.000 1.181 389 A CA 1.752 53.822 52.037 0.056 0.000 0.620 389 A CB -0.522 18.561 19.000 0.139 0.000 0.819 389 A HN 0.557 nan 8.150 nan 0.000 0.442 390 Q N -0.357 119.356 119.800 -0.144 0.000 2.050 390 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 390 Q C 1.921 177.738 176.000 -0.305 0.000 0.980 390 Q CA 2.044 57.697 55.803 -0.249 0.000 0.840 390 Q CB -0.222 28.319 28.738 -0.328 0.000 0.898 390 Q HN 0.363 nan 8.270 nan 0.000 0.424 391 V N 0.779 120.520 119.914 -0.288 0.000 2.307 391 V HA -0.259 3.861 4.120 0.000 0.000 0.245 391 V C 2.290 178.243 176.094 -0.234 0.000 1.045 391 V CA 1.589 63.726 62.300 -0.272 0.000 1.024 391 V CB -0.464 31.211 31.823 -0.246 0.000 0.651 391 V HN 0.417 nan 8.190 nan 0.000 0.449 392 L N -0.851 120.178 121.223 -0.323 0.000 2.093 392 L HA -0.141 4.199 4.340 0.000 0.000 0.208 392 L C 2.317 179.060 176.870 -0.212 0.000 1.085 392 L CA 1.544 56.091 54.840 -0.488 0.000 0.755 392 L CB -0.420 41.099 42.059 -0.900 0.000 0.904 392 L HN 0.282 nan 8.230 nan 0.000 0.435 393 I N -0.266 120.295 120.570 -0.014 0.000 2.286 393 I HA -0.212 3.958 4.170 0.000 0.000 0.245 393 I C 2.795 178.955 176.117 0.071 0.000 1.104 393 I CA 0.973 62.353 61.300 0.133 0.000 1.397 393 I CB -0.353 37.699 38.000 0.088 0.000 1.072 393 I HN 0.161 nan 8.210 nan 0.000 0.417 394 A N 0.248 123.067 122.820 -0.002 0.000 1.902 394 A HA -0.297 4.023 4.320 0.000 0.000 0.217 394 A C 2.293 179.912 177.584 0.058 0.000 1.181 394 A CA 1.557 53.610 52.037 0.026 0.000 0.623 394 A CB -1.147 17.810 19.000 -0.071 0.000 0.818 394 A HN 0.507 nan 8.150 nan 0.000 0.443 395 Y N 1.239 121.478 120.300 -0.102 0.000 2.114 395 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 395 Y C 2.666 178.536 175.900 -0.050 0.000 1.165 395 Y CA 2.178 60.221 58.100 -0.096 0.000 1.148 395 Y CB -0.152 38.193 38.460 -0.192 0.000 0.972 395 Y HN 0.315 nan 8.280 nan 0.000 0.504 396 S N -0.261 115.556 115.700 0.196 0.000 2.481 396 S HA -0.142 4.328 4.470 0.000 0.000 0.231 396 S C 1.423 176.087 174.600 0.107 0.000 0.996 396 S CA 0.972 59.283 58.200 0.185 0.000 0.942 396 S CB -0.193 63.176 63.200 0.283 0.000 0.768 396 S HN 0.573 nan 8.310 nan 0.000 0.520 397 Q N 0.128 119.973 119.800 0.075 0.000 2.403 397 Q HA 0.250 4.590 4.340 0.000 0.000 0.203 397 Q C 1.188 177.184 176.000 -0.006 0.000 0.932 397 Q CA 0.285 56.113 55.803 0.042 0.000 0.945 397 Q CB 0.284 29.053 28.738 0.052 0.000 1.045 397 Q HN 0.562 nan 8.270 nan 0.000 0.511 398 G N 1.211 109.980 108.800 -0.052 0.000 2.132 398 G HA2 -0.323 3.637 3.960 0.000 0.000 0.228 398 G HA3 -0.323 3.637 3.960 0.000 0.000 0.228 398 G C -0.315 174.516 174.900 -0.114 0.000 1.000 398 G CA 0.035 45.066 45.100 -0.115 0.000 0.693 398 G HN 0.605 nan 8.290 nan 0.000 0.515 399 H N 1.108 120.069 119.070 -0.182 0.000 3.091 399 H HA 0.324 4.880 4.556 0.000 0.000 0.289 399 H C -0.682 174.527 175.328 -0.197 0.000 0.995 399 H CA -0.342 55.588 56.048 -0.197 0.000 1.461 399 H CB 1.022 30.676 29.762 -0.180 0.000 1.510 399 H HN 0.143 nan 8.280 nan 0.000 0.546 400 P HA -0.144 nan 4.420 nan 0.000 0.219 400 P C 1.048 178.371 177.300 0.040 0.000 1.150 400 P CA 1.037 64.093 63.100 -0.075 0.000 0.814 400 P CB 0.378 32.019 31.700 -0.098 0.000 0.787 401 K N -0.468 120.049 120.400 0.194 0.000 2.062 401 K HA 0.015 4.335 4.320 0.000 0.000 0.205 401 K C 2.052 178.748 176.600 0.160 0.000 1.051 401 K CA 0.865 57.276 56.287 0.207 0.000 0.941 401 K CB -1.227 31.461 32.500 0.314 0.000 0.719 401 K HN 0.071 nan 8.250 nan 0.000 0.440 402 V N 2.189 122.205 119.914 0.171 0.000 2.343 402 V HA -0.244 3.876 4.120 0.000 0.000 0.247 402 V C 2.595 178.718 176.094 0.049 0.000 1.051 402 V CA 1.822 64.135 62.300 0.020 0.000 1.036 402 V CB -0.429 31.317 31.823 -0.128 0.000 0.654 402 V HN 0.371 nan 8.190 nan 0.000 0.451 403 K N 0.331 120.694 120.400 -0.062 0.000 2.057 403 K HA -0.156 4.164 4.320 0.000 0.000 0.207 403 K C 2.176 178.774 176.600 -0.004 0.000 1.049 403 K CA 1.535 57.695 56.287 -0.212 0.000 0.931 403 K CB -0.328 31.856 32.500 -0.528 0.000 0.714 403 K HN 0.410 nan 8.250 nan 0.000 0.440 404 A N 0.816 123.633 122.820 -0.005 0.000 1.902 404 A HA -0.116 4.204 4.320 0.000 0.000 0.217 404 A C 2.194 179.794 177.584 0.026 0.000 1.181 404 A CA 1.769 53.813 52.037 0.012 0.000 0.623 404 A CB -0.683 18.326 19.000 0.015 0.000 0.818 404 A HN 0.326 nan 8.150 nan 0.000 0.443 405 V N -0.316 119.618 119.914 0.033 0.000 3.052 405 V HA -0.077 4.043 4.120 0.000 0.000 0.254 405 V C 2.368 178.461 176.094 -0.002 0.000 1.100 405 V CA 2.503 64.808 62.300 0.008 0.000 1.112 405 V CB -1.012 30.810 31.823 -0.001 0.000 0.738 405 V HN 0.721 nan 8.190 nan 0.000 0.469 406 T N -2.551 112.026 114.554 0.038 0.000 2.821 406 T HA -0.183 4.167 4.350 0.000 0.000 0.267 406 T C 1.612 176.309 174.700 -0.005 0.000 1.046 406 T CA 1.584 63.679 62.100 -0.008 0.000 1.139 406 T CB -0.659 68.196 68.868 -0.021 0.000 0.871 406 T HN 0.478 nan 8.240 nan 0.000 0.454 407 D N 2.027 122.475 120.400 0.080 0.000 2.123 407 D HA 0.027 4.667 4.640 0.000 0.000 0.196 407 D C 2.455 178.752 176.300 -0.006 0.000 0.992 407 D CA 1.503 55.532 54.000 0.047 0.000 0.833 407 D CB -0.663 40.184 40.800 0.080 0.000 0.954 407 D HN 0.601 nan 8.370 nan 0.000 0.455 408 A N 0.436 123.250 122.820 -0.012 0.000 1.930 408 A HA -0.107 4.213 4.320 0.000 0.000 0.217 408 A C 2.521 180.075 177.584 -0.051 0.000 1.175 408 A CA 1.006 53.025 52.037 -0.030 0.000 0.627 408 A CB -0.657 18.325 19.000 -0.030 0.000 0.815 408 A HN 0.140 nan 8.150 nan 0.000 0.443 409 V N -0.125 119.748 119.914 -0.068 0.000 2.295 409 V HA -0.216 3.904 4.120 0.000 0.000 0.246 409 V C 2.506 178.546 176.094 -0.089 0.000 1.049 409 V CA 1.762 64.006 62.300 -0.093 0.000 1.024 409 V CB -0.709 31.042 31.823 -0.120 0.000 0.648 409 V HN 0.469 nan 8.190 nan 0.000 0.447 410 L N 0.380 121.549 121.223 -0.091 0.000 2.042 410 L HA -0.132 4.208 4.340 0.000 0.000 0.210 410 L C 2.611 179.442 176.870 -0.064 0.000 1.076 410 L CA 2.401 57.186 54.840 -0.091 0.000 0.749 410 L CB -1.617 40.376 42.059 -0.109 0.000 0.893 410 L HN 0.328 nan 8.230 nan 0.000 0.432 411 A N -0.961 121.829 122.820 -0.050 0.000 1.930 411 A HA -0.229 4.091 4.320 0.000 0.000 0.217 411 A C 2.374 179.934 177.584 -0.040 0.000 1.175 411 A CA 1.766 53.780 52.037 -0.038 0.000 0.627 411 A CB -0.407 18.576 19.000 -0.029 0.000 0.815 411 A HN 0.304 nan 8.150 nan 0.000 0.443 412 K N 0.157 120.529 120.400 -0.047 0.000 2.057 412 K HA 0.022 4.342 4.320 0.000 0.000 0.207 412 K C 1.580 178.153 176.600 -0.044 0.000 1.049 412 K CA 1.397 57.657 56.287 -0.046 0.000 0.931 412 K CB -0.506 31.960 32.500 -0.057 0.000 0.714 412 K HN 0.453 nan 8.250 nan 0.000 0.440 413 L N -0.762 120.431 121.223 -0.050 0.000 2.395 413 L HA 0.122 4.462 4.340 0.000 0.000 0.218 413 L C 0.997 177.847 176.870 -0.033 0.000 1.130 413 L CA 0.535 55.350 54.840 -0.042 0.000 0.826 413 L CB -0.388 41.640 42.059 -0.051 0.000 0.941 413 L HN 0.580 nan 8.230 nan 0.000 0.451 414 G N 1.111 109.890 108.800 -0.035 0.000 2.225 414 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 414 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 414 G C 0.067 174.948 174.900 -0.032 0.000 1.060 414 G CA 0.345 45.427 45.100 -0.030 0.000 0.833 414 G HN 0.295 nan 8.290 nan 0.000 0.498 415 V N -2.757 117.132 119.914 -0.042 0.000 3.046 415 V HA 1.039 5.160 4.120 0.000 0.000 0.316 415 V C 0.871 176.930 176.094 -0.058 0.000 1.104 415 V CA -0.309 61.964 62.300 -0.045 0.000 1.006 415 V CB 1.766 33.560 31.823 -0.048 0.000 1.058 415 V HN 1.214 nan 8.190 nan 0.000 0.440 416 G N 0.271 109.038 108.800 -0.054 0.000 2.547 416 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 416 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 416 G C -1.474 173.365 174.900 -0.102 0.000 1.211 416 G CA -1.045 44.018 45.100 -0.062 0.000 0.950 416 G HN 0.677 nan 8.290 nan 0.000 0.504 417 P HA -0.055 nan 4.420 nan 0.000 0.222 417 P C 0.932 178.107 177.300 -0.208 0.000 1.147 417 P CA 0.966 63.926 63.100 -0.233 0.000 0.790 417 P CB 0.297 31.843 31.700 -0.258 0.000 0.780 418 E N 0.858 121.033 120.200 -0.043 0.000 2.209 418 E HA -0.114 4.236 4.350 0.000 0.000 0.196 418 E C 2.181 178.811 176.600 0.050 0.000 0.993 418 E CA 1.339 57.809 56.400 0.117 0.000 0.819 418 E CB -1.155 28.620 29.700 0.124 0.000 0.745 418 E HN 0.243 nan 8.360 nan 0.000 0.477 419 A N 0.732 123.518 122.820 -0.057 0.000 2.070 419 A HA -0.106 4.214 4.320 0.000 0.000 0.220 419 A C 1.997 179.506 177.584 -0.124 0.000 1.159 419 A CA 0.850 52.849 52.037 -0.063 0.000 0.656 419 A CB -0.537 18.419 19.000 -0.074 0.000 0.800 419 A HN 0.240 nan 8.150 nan 0.000 0.453 420 L N -1.796 119.246 121.223 -0.301 0.000 2.376 420 L HA -0.012 4.328 4.340 0.000 0.000 0.219 420 L C 0.198 176.829 176.870 -0.399 0.000 1.133 420 L CA 0.164 54.744 54.840 -0.433 0.000 0.816 420 L CB -0.257 41.390 42.059 -0.687 0.000 0.933 420 L HN 0.319 nan 8.230 nan 0.000 0.449 421 F N 0.743 120.677 119.950 -0.027 0.000 2.640 421 F HA 0.207 4.734 4.527 0.000 0.000 0.354 421 F C 0.739 176.585 175.800 0.075 0.000 1.213 421 F CA -0.410 57.629 58.000 0.066 0.000 1.314 421 F CB -0.468 38.594 39.000 0.103 0.000 1.679 421 F HN -0.023 nan 8.300 nan 0.000 0.622 422 S N -2.301 113.502 115.700 0.172 0.000 2.615 422 S HA 0.260 4.730 4.470 0.000 0.000 0.268 422 S C 0.519 175.198 174.600 0.131 0.000 1.146 422 S CA -0.712 57.580 58.200 0.153 0.000 0.818 422 S CB 1.186 64.450 63.200 0.107 0.000 1.111 422 S HN -0.009 nan 8.310 nan 0.000 0.465 423 T N 1.398 116.082 114.554 0.216 0.000 2.720 423 T HA -0.074 4.276 4.350 0.000 0.000 0.268 423 T C 1.706 176.536 174.700 0.218 0.000 1.037 423 T CA 1.523 63.765 62.100 0.236 0.000 1.144 423 T CB -0.474 68.697 68.868 0.505 0.000 0.864 423 T HN 0.528 nan 8.240 nan 0.000 0.444 424 L N 1.028 122.405 121.223 0.256 0.000 2.046 424 L HA -0.028 4.312 4.340 0.000 0.000 0.208 424 L C 2.608 179.503 176.870 0.041 0.000 1.077 424 L CA 2.174 57.111 54.840 0.160 0.000 0.747 424 L CB -1.441 40.732 42.059 0.191 0.000 0.896 424 L HN 0.386 nan 8.230 nan 0.000 0.432 425 G N -0.393 108.412 108.800 0.007 0.000 2.408 425 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 425 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 425 G C 1.776 176.615 174.900 -0.102 0.000 1.150 425 G CA 0.691 45.738 45.100 -0.088 0.000 0.776 425 G HN 0.386 nan 8.290 nan 0.000 0.542 426 R N -0.126 120.338 120.500 -0.061 0.000 2.075 426 R HA -0.062 4.278 4.340 0.000 0.000 0.232 426 R C 2.563 178.830 176.300 -0.055 0.000 1.126 426 R CA 1.822 57.872 56.100 -0.084 0.000 0.963 426 R CB -0.477 29.736 30.300 -0.144 0.000 0.858 426 R HN 0.309 nan 8.270 nan 0.000 0.435 427 T N 0.546 115.112 114.554 0.020 0.000 2.746 427 T HA -0.087 4.263 4.350 0.000 0.000 0.267 427 T C 1.811 176.495 174.700 -0.027 0.000 1.039 427 T CA 1.293 63.444 62.100 0.085 0.000 1.142 427 T CB -0.238 68.725 68.868 0.158 0.000 0.866 427 T HN 0.440 nan 8.240 nan 0.000 0.444 428 A N 1.435 124.203 122.820 -0.086 0.000 1.930 428 A HA 0.233 4.553 4.320 0.000 0.000 0.217 428 A C 2.648 180.131 177.584 -0.170 0.000 1.175 428 A CA 1.647 53.591 52.037 -0.154 0.000 0.627 428 A CB -1.042 17.866 19.000 -0.152 0.000 0.815 428 A HN 0.497 nan 8.150 nan 0.000 0.443 429 A N -0.163 122.563 122.820 -0.157 0.000 1.933 429 A HA -0.173 4.147 4.320 0.000 0.000 0.218 429 A C 2.215 179.712 177.584 -0.145 0.000 1.175 429 A CA 1.742 53.679 52.037 -0.166 0.000 0.628 429 A CB -0.500 18.393 19.000 -0.178 0.000 0.814 429 A HN 0.574 nan 8.150 nan 0.000 0.444 430 R N -0.522 119.888 120.500 -0.149 0.000 2.091 430 R HA -0.120 4.220 4.340 0.000 0.000 0.238 430 R C 2.217 178.438 176.300 -0.132 0.000 1.136 430 R CA 1.701 57.665 56.100 -0.228 0.000 0.959 430 R CB -0.677 29.469 30.300 -0.257 0.000 0.856 430 R HN 0.446 nan 8.270 nan 0.000 0.437 431 G N 0.852 109.548 108.800 -0.174 0.000 2.402 431 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 431 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 431 G C 1.471 176.229 174.900 -0.235 0.000 1.162 431 G CA 0.827 45.694 45.100 -0.388 0.000 0.777 431 G HN 0.275 nan 8.290 nan 0.000 0.539 432 I N 1.092 121.557 120.570 -0.175 0.000 2.163 432 I HA -0.224 3.946 4.170 0.000 0.000 0.243 432 I C 2.802 178.904 176.117 -0.025 0.000 1.085 432 I CA 1.884 63.119 61.300 -0.109 0.000 1.347 432 I CB -0.208 37.721 38.000 -0.117 0.000 1.044 432 I HN 0.427 nan 8.210 nan 0.000 0.408 433 E N 0.588 120.786 120.200 -0.002 0.000 2.204 433 E HA -0.182 4.168 4.350 0.000 0.000 0.194 433 E C 1.904 178.632 176.600 0.214 0.000 0.989 433 E CA 1.681 58.128 56.400 0.078 0.000 0.824 433 E CB -0.131 29.593 29.700 0.041 0.000 0.756 433 E HN 0.399 nan 8.360 nan 0.000 0.477 434 T N 0.974 115.693 114.554 0.274 0.000 2.708 434 T HA -0.126 4.224 4.350 0.000 0.000 0.266 434 T C 1.973 176.802 174.700 0.214 0.000 1.037 434 T CA 1.603 63.911 62.100 0.348 0.000 1.146 434 T CB -0.345 68.796 68.868 0.454 0.000 0.865 434 T HN 0.406 nan 8.240 nan 0.000 0.435 435 A N 0.865 123.746 122.820 0.101 0.000 1.902 435 A HA -0.026 4.294 4.320 0.000 0.000 0.217 435 A C 2.603 180.267 177.584 0.132 0.000 1.181 435 A CA 1.290 53.370 52.037 0.072 0.000 0.623 435 A CB -0.977 18.013 19.000 -0.017 0.000 0.818 435 A HN 0.350 nan 8.150 nan 0.000 0.443 436 V N 0.130 120.140 119.914 0.160 0.000 2.358 436 V HA -0.237 3.883 4.120 0.000 0.000 0.246 436 V C 2.405 178.663 176.094 0.274 0.000 1.047 436 V CA 1.985 64.427 62.300 0.237 0.000 1.035 436 V CB -0.612 31.384 31.823 0.287 0.000 0.658 436 V HN 0.567 nan 8.190 nan 0.000 0.452 437 I N 0.379 121.109 120.570 0.265 0.000 2.315 437 I HA -0.193 3.977 4.170 0.000 0.000 0.248 437 I C 2.638 178.850 176.117 0.160 0.000 1.117 437 I CA 1.262 62.659 61.300 0.163 0.000 1.404 437 I CB -0.556 37.507 38.000 0.106 0.000 1.071 437 I HN 0.277 nan 8.210 nan 0.000 0.419 438 A N 0.417 123.378 122.820 0.235 0.000 1.908 438 A HA -0.282 4.038 4.320 0.000 0.000 0.218 438 A C 2.323 180.159 177.584 0.420 0.000 1.181 438 A CA 2.073 54.313 52.037 0.339 0.000 0.627 438 A CB -0.614 18.532 19.000 0.243 0.000 0.818 438 A HN 0.510 nan 8.150 nan 0.000 0.445 439 E N -1.861 118.504 120.200 0.275 0.000 2.072 439 E HA -0.217 4.133 4.350 0.000 0.000 0.191 439 E C 1.833 178.529 176.600 0.160 0.000 0.985 439 E CA 1.197 57.757 56.400 0.267 0.000 0.801 439 E CB -0.304 29.512 29.700 0.193 0.000 0.750 439 E HN 0.670 nan 8.360 nan 0.000 0.452 440 Y N 0.667 120.894 120.300 -0.121 0.000 2.352 440 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 440 Y C 1.956 177.583 175.900 -0.455 0.000 1.136 440 Y CA 0.826 58.661 58.100 -0.441 0.000 1.227 440 Y CB -0.199 37.700 38.460 -0.934 0.000 0.991 440 Y HN -0.086 nan 8.280 nan 0.000 0.545 441 V N -0.195 119.463 119.914 -0.427 0.000 2.380 441 V HA -0.326 3.794 4.120 0.000 0.000 0.251 441 V C 2.567 178.151 176.094 -0.850 0.000 1.063 441 V CA 2.020 63.960 62.300 -0.601 0.000 1.055 441 V CB -1.474 30.072 31.823 -0.462 0.000 0.657 441 V HN 0.603 nan 8.190 nan 0.000 0.455 442 G N -0.571 107.731 108.800 -0.830 0.000 2.408 442 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 442 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 442 G C 1.635 176.262 174.900 -0.454 0.000 1.150 442 G CA 1.109 45.711 45.100 -0.829 0.000 0.776 442 G HN 0.402 nan 8.290 nan 0.000 0.542 443 V N 1.188 120.852 119.914 -0.416 0.000 2.295 443 V HA -0.219 3.901 4.120 0.000 0.000 0.246 443 V C 2.902 178.710 176.094 -0.476 0.000 1.049 443 V CA 2.051 64.124 62.300 -0.379 0.000 1.024 443 V CB -0.482 31.135 31.823 -0.343 0.000 0.648 443 V HN 0.355 nan 8.190 nan 0.000 0.447 444 M N -0.907 118.257 119.600 -0.727 0.000 2.108 444 M HA -0.218 4.262 4.480 0.000 0.000 0.261 444 M C 2.287 178.351 176.300 -0.393 0.000 1.066 444 M CA 1.892 56.873 55.300 -0.532 0.000 1.107 444 M CB -0.484 31.765 32.600 -0.585 0.000 1.356 444 M HN 0.296 nan 8.290 nan 0.000 0.406 445 L N -0.076 120.913 121.223 -0.390 0.000 2.046 445 L HA -0.261 4.079 4.340 0.000 0.000 0.208 445 L C 2.570 179.314 176.870 -0.211 0.000 1.077 445 L CA 1.645 56.338 54.840 -0.246 0.000 0.747 445 L CB -0.382 41.513 42.059 -0.273 0.000 0.896 445 L HN 0.343 nan 8.230 nan 0.000 0.432 446 Q N 0.386 120.043 119.800 -0.238 0.000 2.124 446 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 446 Q C 1.898 177.760 176.000 -0.230 0.000 0.977 446 Q CA 1.779 57.470 55.803 -0.187 0.000 0.850 446 Q CB -0.016 28.639 28.738 -0.140 0.000 0.901 446 Q HN 0.479 nan 8.270 nan 0.000 0.429 447 E N -1.255 118.768 120.200 -0.296 0.000 2.106 447 E HA -0.202 4.148 4.350 0.000 0.000 0.192 447 E C 1.695 177.928 176.600 -0.612 0.000 0.984 447 E CA 1.061 57.249 56.400 -0.352 0.000 0.806 447 E CB -0.283 29.265 29.700 -0.254 0.000 0.750 447 E HN 0.540 nan 8.360 nan 0.000 0.458 448 Y N 1.912 121.638 120.300 -0.957 0.000 2.114 448 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 448 Y C 2.084 177.725 175.900 -0.431 0.000 1.143 448 Y CA 1.473 59.032 58.100 -0.901 0.000 1.135 448 Y CB 0.159 38.207 38.460 -0.686 0.000 0.980 448 Y HN -0.162 nan 8.280 nan 0.000 0.499 449 K N 0.116 120.250 120.400 -0.444 0.000 2.074 449 K HA -0.220 4.100 4.320 0.000 0.000 0.209 449 K C 1.541 177.971 176.600 -0.283 0.000 1.048 449 K CA 1.866 57.919 56.287 -0.389 0.000 0.926 449 K CB -0.241 32.121 32.500 -0.230 0.000 0.713 449 K HN 0.395 nan 8.250 nan 0.000 0.444 450 D N 0.143 120.407 120.400 -0.226 0.000 2.144 450 D HA -0.163 4.477 4.640 0.000 0.000 0.199 450 D C 1.579 177.805 176.300 -0.123 0.000 0.984 450 D CA 0.877 54.790 54.000 -0.145 0.000 0.834 450 D CB -0.347 40.389 40.800 -0.107 0.000 0.955 450 D HN 0.266 nan 8.370 nan 0.000 0.465 451 N N 0.453 119.066 118.700 -0.145 0.000 2.171 451 N HA -0.085 4.655 4.740 0.000 0.000 0.184 451 N C 1.995 177.460 175.510 -0.076 0.000 1.021 451 N CA 0.444 53.465 53.050 -0.047 0.000 0.854 451 N CB 0.069 38.600 38.487 0.073 0.000 0.994 451 N HN 0.113 nan 8.380 nan 0.000 0.426 452 I N 1.308 121.768 120.570 -0.183 0.000 2.264 452 I HA -0.229 3.942 4.170 0.000 0.000 0.248 452 I C 2.426 178.475 176.117 -0.114 0.000 1.111 452 I CA 1.044 62.239 61.300 -0.174 0.000 1.382 452 I CB -0.275 37.532 38.000 -0.322 0.000 1.060 452 I HN 0.165 nan 8.210 nan 0.000 0.418 453 A N 0.521 123.269 122.820 -0.120 0.000 2.067 453 A HA -0.154 4.166 4.320 0.000 0.000 0.219 453 A C 2.136 179.690 177.584 -0.050 0.000 1.158 453 A CA 1.164 53.153 52.037 -0.081 0.000 0.661 453 A CB -0.368 18.583 19.000 -0.081 0.000 0.801 453 A HN 0.354 nan 8.150 nan 0.000 0.452 454 K N -1.236 119.140 120.400 -0.041 0.000 2.525 454 K HA 0.160 4.480 4.320 0.000 0.000 0.192 454 K C 1.020 177.614 176.600 -0.011 0.000 1.029 454 K CA 0.499 56.775 56.287 -0.018 0.000 1.029 454 K CB -0.092 32.405 32.500 -0.004 0.000 0.814 454 K HN 0.656 nan 8.250 nan 0.000 0.503 455 G N 2.377 111.167 108.800 -0.017 0.000 2.144 455 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 455 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 455 G C -0.551 174.354 174.900 0.008 0.000 0.988 455 G CA -0.070 45.027 45.100 -0.006 0.000 0.659 455 G HN 0.356 nan 8.290 nan 0.000 0.522 456 D N 1.123 121.530 120.400 0.011 0.000 2.393 456 D HA 0.330 4.970 4.640 0.000 0.000 0.232 456 D C 1.283 177.607 176.300 0.039 0.000 1.192 456 D CA -0.113 53.908 54.000 0.035 0.000 0.882 456 D CB -0.543 40.289 40.800 0.054 0.000 1.038 456 D HN 0.593 nan 8.370 nan 0.000 0.499 457 N N 2.114 120.847 118.700 0.054 0.000 2.234 457 N HA 0.088 4.828 4.740 0.000 0.000 0.227 457 N C -0.587 174.996 175.510 0.121 0.000 1.151 457 N CA -0.560 52.535 53.050 0.076 0.000 0.865 457 N CB 0.724 39.255 38.487 0.075 0.000 1.066 457 N HN -0.013 nan 8.380 nan 0.000 0.515 458 V N 2.202 122.179 119.914 0.105 0.000 2.546 458 V HA 0.211 4.331 4.120 0.000 0.000 0.284 458 V C 1.086 177.227 176.094 0.079 0.000 1.050 458 V CA -0.503 61.866 62.300 0.115 0.000 0.981 458 V CB 1.190 33.071 31.823 0.097 0.000 0.990 458 V HN 0.412 nan 8.190 nan 0.000 0.474 459 I N 0.729 121.323 120.570 0.039 0.000 4.655 459 I HA 0.480 4.650 4.170 0.000 0.000 0.333 459 I C 0.310 176.407 176.117 -0.033 0.000 1.312 459 I CA 0.132 61.402 61.300 -0.049 0.000 1.270 459 I CB 0.790 38.654 38.000 -0.226 0.000 1.318 459 I HN 0.569 nan 8.210 nan 0.000 0.456 460 C N 2.155 121.476 119.300 0.035 0.000 2.783 460 C HA 0.866 5.326 4.460 0.000 0.000 0.312 460 C C -0.073 174.991 174.990 0.124 0.000 1.182 460 C CA -0.028 59.036 59.018 0.077 0.000 1.432 460 C CB 1.178 28.975 27.740 0.094 0.000 1.933 460 C HN 0.503 nan 8.230 nan 0.000 0.473 461 A N 6.213 129.123 122.820 0.149 0.000 2.340 461 A HA 0.954 5.274 4.320 0.000 0.000 0.331 461 A C -2.692 175.044 177.584 0.254 0.000 1.140 461 A CA -1.097 51.043 52.037 0.171 0.000 0.801 461 A CB 0.982 20.076 19.000 0.157 0.000 1.234 461 A HN 0.761 nan 8.150 nan 0.000 0.469 462 P HA 0.437 nan 4.420 nan 0.000 0.276 462 P C -0.877 176.589 177.300 0.276 0.000 1.244 462 P CA -0.038 63.161 63.100 0.164 0.000 0.801 462 P CB 0.634 32.367 31.700 0.055 0.000 1.006 463 W N -0.722 120.606 121.300 0.045 0.000 3.005 463 W HA 0.540 5.200 4.660 0.000 0.000 0.343 463 W C -1.599 174.944 176.519 0.040 0.000 1.243 463 W CA -0.782 56.590 57.345 0.047 0.000 1.186 463 W CB 0.917 30.407 29.460 0.050 0.000 1.453 463 W HN 0.308 nan 8.180 nan 0.000 0.575 464 E N 1.396 121.741 120.200 0.242 0.000 2.266 464 E HA 0.362 4.712 4.350 0.000 0.000 0.268 464 E C -1.011 175.760 176.600 0.285 0.000 0.879 464 E CA -1.365 55.049 56.400 0.023 0.000 0.762 464 E CB 3.089 32.802 29.700 0.021 0.000 1.199 464 E HN 0.291 nan 8.360 nan 0.000 0.422 465 M N 4.831 124.547 119.600 0.195 0.000 2.184 465 M HA 0.212 4.693 4.480 0.000 0.000 0.351 465 M C -2.317 174.090 176.300 0.177 0.000 1.395 465 M CA -1.556 53.945 55.300 0.334 0.000 1.117 465 M CB 0.382 33.149 32.600 0.278 0.000 1.708 465 M HN 0.201 nan 8.290 nan 0.000 0.468 466 P HA 0.231 nan 4.420 nan 0.000 0.276 466 P C -0.486 176.859 177.300 0.076 0.000 1.244 466 P CA -0.339 62.818 63.100 0.095 0.000 0.801 466 P CB 0.844 32.593 31.700 0.081 0.000 1.006 467 K N 0.004 120.434 120.400 0.050 0.000 2.167 467 K HA -0.023 4.297 4.320 0.000 0.000 0.203 467 K C 0.905 177.523 176.600 0.030 0.000 1.052 467 K CA 1.082 57.392 56.287 0.039 0.000 0.956 467 K CB 0.204 32.719 32.500 0.026 0.000 0.735 467 K HN 0.563 nan 8.250 nan 0.000 0.451 468 Q N -0.726 119.086 119.800 0.020 0.000 2.323 468 Q HA 0.550 4.890 4.340 0.000 0.000 0.271 468 Q C -1.834 174.160 176.000 -0.010 0.000 1.048 468 Q CA -0.530 55.274 55.803 0.001 0.000 0.792 468 Q CB 2.219 30.950 28.738 -0.010 0.000 1.280 468 Q HN 0.128 nan 8.270 nan 0.000 0.441 469 A N 2.910 125.712 122.820 -0.030 0.000 2.586 469 A HA 0.558 4.878 4.320 0.000 0.000 0.291 469 A C -1.893 175.627 177.584 -0.107 0.000 1.062 469 A CA -0.813 51.193 52.037 -0.051 0.000 0.666 469 A CB 1.499 20.497 19.000 -0.004 0.000 1.281 469 A HN 0.787 nan 8.150 nan 0.000 0.421 470 E N 0.515 120.610 120.200 -0.176 0.000 2.238 470 E HA 0.741 5.091 4.350 0.000 0.000 0.267 470 E C -0.070 176.498 176.600 -0.053 0.000 0.887 470 E CA -0.726 55.505 56.400 -0.283 0.000 0.769 470 E CB 2.311 31.487 29.700 -0.873 0.000 1.187 470 E HN 1.286 nan 8.360 nan 0.000 0.416 471 G N 0.562 109.466 108.800 0.174 0.000 2.690 471 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 471 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 471 G C -1.662 173.363 174.900 0.208 0.000 1.399 471 G CA -0.662 44.544 45.100 0.176 0.000 0.890 471 G HN 0.520 nan 8.290 nan 0.000 0.485 472 V N -0.396 119.434 119.914 -0.141 0.000 2.971 472 V HA 0.940 5.061 4.120 0.000 0.000 0.309 472 V C -0.171 175.432 176.094 -0.819 0.000 1.130 472 V CA 0.142 61.982 62.300 -0.767 0.000 0.964 472 V CB 2.169 33.166 31.823 -1.377 0.000 1.029 472 V HN 1.493 nan 8.190 nan 0.000 0.427 473 G N 4.321 112.538 108.800 -0.972 0.000 2.566 473 G HA2 0.726 4.686 3.960 0.000 0.000 0.311 473 G HA3 0.726 4.686 3.960 0.000 0.000 0.311 473 G C -1.676 172.686 174.900 -0.897 0.000 1.322 473 G CA -0.480 44.181 45.100 -0.733 0.000 0.969 473 G HN 0.541 nan 8.290 nan 0.000 0.490 474 F N 1.330 121.087 119.950 -0.323 0.000 2.482 474 F HA 0.602 5.129 4.527 0.000 0.000 0.331 474 F C 0.020 175.742 175.800 -0.130 0.000 1.115 474 F CA -0.907 56.966 58.000 -0.211 0.000 0.955 474 F CB 2.822 41.672 39.000 -0.252 0.000 1.136 474 F HN 0.223 nan 8.300 nan 0.000 0.452 475 V N 3.007 122.997 119.914 0.126 0.000 2.638 475 V HA 0.296 4.416 4.120 0.000 0.000 0.306 475 V C -0.646 175.484 176.094 0.060 0.000 1.052 475 V CA -1.044 61.253 62.300 -0.005 0.000 0.885 475 V CB 2.028 33.743 31.823 -0.180 0.000 0.999 475 V HN 0.716 nan 8.190 nan 0.000 0.424 476 N N 3.061 121.775 118.700 0.022 0.000 2.500 476 N HA 0.507 5.247 4.740 0.000 0.000 0.236 476 N C -0.074 175.447 175.510 0.019 0.000 1.022 476 N CA -0.038 53.013 53.050 0.001 0.000 0.935 476 N CB 1.658 40.166 38.487 0.036 0.000 1.147 476 N HN 0.882 nan 8.380 nan 0.000 0.512 477 A N 4.359 127.119 122.820 -0.100 0.000 2.246 477 A HA 0.428 4.748 4.320 0.000 0.000 0.291 477 A C -1.431 175.931 177.584 -0.370 0.000 1.103 477 A CA -1.188 50.706 52.037 -0.239 0.000 0.844 477 A CB 0.094 18.965 19.000 -0.214 0.000 1.136 477 A HN 0.440 nan 8.150 nan 0.000 0.500 478 P HA -0.102 nan 4.420 nan 0.000 0.220 478 P C 0.853 178.141 177.300 -0.020 0.000 1.144 478 P CA 1.323 64.118 63.100 -0.509 0.000 0.800 478 P CB 0.109 31.502 31.700 -0.511 0.000 0.772 479 R N -2.004 118.470 120.500 -0.043 0.000 2.362 479 R HA 0.423 4.763 4.340 0.000 0.000 0.227 479 R C 1.057 177.355 176.300 -0.004 0.000 0.905 479 R CA 0.402 56.515 56.100 0.022 0.000 1.067 479 R CB 0.501 30.829 30.300 0.047 0.000 1.078 479 R HN 0.183 nan 8.270 nan 0.000 0.516 480 G N -0.350 108.411 108.800 -0.065 0.000 2.265 480 G HA2 -0.087 3.873 3.960 0.000 0.000 0.246 480 G HA3 -0.087 3.873 3.960 0.000 0.000 0.246 480 G C -0.775 173.954 174.900 -0.285 0.000 1.299 480 G CA -0.763 44.242 45.100 -0.158 0.000 1.117 480 G HN 0.183 nan 8.290 nan 0.000 0.485 481 G N -0.157 108.276 108.800 -0.612 0.000 2.360 481 G HA2 0.627 4.587 3.960 0.000 0.000 0.279 481 G HA3 0.627 4.587 3.960 0.000 0.000 0.279 481 G C -0.363 174.272 174.900 -0.441 0.000 1.189 481 G CA 0.387 44.792 45.100 -1.158 0.000 0.941 481 G HN 1.346 nan 8.290 nan 0.000 0.445 482 L N 3.432 124.670 121.223 0.025 0.000 2.307 482 L HA 0.772 5.112 4.340 0.000 0.000 0.284 482 L C 0.138 177.261 176.870 0.423 0.000 1.023 482 L CA -0.572 54.403 54.840 0.225 0.000 0.810 482 L CB 1.889 43.932 42.059 -0.026 0.000 1.231 482 L HN 0.496 nan 8.230 nan 0.000 0.423 483 S N 2.564 118.525 115.700 0.435 0.000 2.547 483 S HA 0.616 5.086 4.470 0.000 0.000 0.281 483 S C -0.904 173.783 174.600 0.144 0.000 1.118 483 S CA -0.767 57.478 58.200 0.076 0.000 0.947 483 S CB 1.016 64.279 63.200 0.105 0.000 1.053 483 S HN 0.764 nan 8.310 nan 0.000 0.482 484 H N 0.502 119.306 119.070 -0.443 0.000 2.495 484 H HA 0.471 5.027 4.556 0.000 0.000 0.348 484 H C -1.538 173.346 175.328 -0.740 0.000 1.113 484 H CA -0.713 55.138 56.048 -0.329 0.000 1.195 484 H CB 1.308 31.007 29.762 -0.106 0.000 1.521 484 H HN 0.614 nan 8.280 nan 0.000 0.509 485 W N 3.915 124.883 121.300 -0.554 0.000 2.781 485 W HA 0.483 5.143 4.660 0.000 0.000 0.333 485 W C -0.741 175.459 176.519 -0.531 0.000 1.047 485 W CA -0.527 56.525 57.345 -0.488 0.000 1.236 485 W CB 1.229 30.382 29.460 -0.512 0.000 1.394 485 W HN 0.320 nan 8.180 nan 0.000 0.466 486 I N 3.717 124.274 120.570 -0.022 0.000 2.569 486 I HA 0.525 4.695 4.170 0.000 0.000 0.296 486 I C -0.483 175.726 176.117 0.155 0.000 1.028 486 I CA -1.311 59.945 61.300 -0.073 0.000 1.082 486 I CB 1.468 39.401 38.000 -0.112 0.000 1.264 486 I HN 0.408 nan 8.210 nan 0.000 0.429 487 R N 8.621 129.184 120.500 0.106 0.000 2.310 487 R HA 0.499 4.839 4.340 0.000 0.000 0.324 487 R C -1.729 174.595 176.300 0.041 0.000 0.955 487 R CA -0.525 55.593 56.100 0.031 0.000 0.830 487 R CB 0.911 31.230 30.300 0.031 0.000 1.154 487 R HN 0.646 nan 8.270 nan 0.000 0.458 488 I N 3.408 123.990 120.570 0.020 0.000 2.331 488 I HA 0.199 4.369 4.170 0.000 0.000 0.292 488 I C -0.150 175.980 176.117 0.022 0.000 0.998 488 I CA -0.423 60.901 61.300 0.040 0.000 1.267 488 I CB 1.637 39.666 38.000 0.048 0.000 1.386 488 I HN 0.583 nan 8.210 nan 0.000 0.476 489 E N 5.548 125.766 120.200 0.030 0.000 2.246 489 E HA 0.207 4.557 4.350 0.000 0.000 0.266 489 E C -0.446 176.170 176.600 0.027 0.000 0.880 489 E CA -0.401 56.011 56.400 0.020 0.000 0.762 489 E CB 1.069 30.779 29.700 0.016 0.000 1.180 489 E HN 0.510 nan 8.360 nan 0.000 0.416 490 D N 3.811 124.225 120.400 0.023 0.000 2.811 490 D HA -0.205 4.435 4.640 0.000 0.000 0.231 490 D C 0.747 177.069 176.300 0.037 0.000 1.157 490 D CA 2.425 56.441 54.000 0.026 0.000 0.716 490 D CB -1.197 39.617 40.800 0.022 0.000 1.077 490 D HN 1.047 nan 8.370 nan 0.000 0.428 491 G N -1.222 107.606 108.800 0.046 0.000 2.168 491 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 491 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 491 G C 0.404 175.347 174.900 0.072 0.000 0.977 491 G CA 0.985 46.124 45.100 0.066 0.000 0.659 491 G HN 0.530 nan 8.290 nan 0.000 0.533 492 K N -0.435 120.001 120.400 0.059 0.000 2.313 492 K HA 0.624 4.944 4.320 0.000 0.000 0.235 492 K C 0.488 177.127 176.600 0.064 0.000 1.035 492 K CA -1.248 55.073 56.287 0.057 0.000 0.868 492 K CB 1.270 33.794 32.500 0.039 0.000 1.232 492 K HN 0.139 nan 8.250 nan 0.000 0.459 493 I N 2.073 122.680 120.570 0.062 0.000 2.494 493 I HA -0.021 4.149 4.170 0.000 0.000 0.289 493 I C 1.481 177.642 176.117 0.074 0.000 1.106 493 I CA 0.284 61.640 61.300 0.094 0.000 1.369 493 I CB 0.507 38.563 38.000 0.094 0.000 1.410 493 I HN 0.816 nan 8.210 nan 0.000 0.523 494 G N 5.533 114.378 108.800 0.075 0.000 2.411 494 G HA2 -0.090 3.870 3.960 0.000 0.000 0.213 494 G HA3 -0.090 3.870 3.960 0.000 0.000 0.213 494 G C 0.560 175.504 174.900 0.074 0.000 1.166 494 G CA 0.372 45.507 45.100 0.058 0.000 0.802 494 G HN 0.535 nan 8.290 nan 0.000 0.533 495 N N -1.570 117.193 118.700 0.104 0.000 2.308 495 N HA 0.468 5.208 4.740 0.000 0.000 0.283 495 N C -2.395 173.224 175.510 0.183 0.000 1.105 495 N CA -0.914 52.210 53.050 0.123 0.000 0.840 495 N CB 2.004 40.553 38.487 0.103 0.000 1.633 495 N HN -0.071 nan 8.380 nan 0.000 0.476 496 F N 2.136 122.114 119.950 0.046 0.000 2.562 496 F HA 0.460 4.987 4.527 0.000 0.000 0.319 496 F C -1.037 174.775 175.800 0.021 0.000 1.154 496 F CA -0.404 57.620 58.000 0.040 0.000 0.931 496 F CB 1.342 40.327 39.000 -0.025 0.000 1.198 496 F HN 0.241 nan 8.300 nan 0.000 0.444 497 Q N 6.679 126.490 119.800 0.019 0.000 2.337 497 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 497 Q C -1.193 174.846 176.000 0.066 0.000 1.043 497 Q CA -0.689 55.152 55.803 0.064 0.000 0.794 497 Q CB 3.116 31.822 28.738 -0.054 0.000 1.281 497 Q HN 0.676 nan 8.270 nan 0.000 0.446 498 L N 1.999 123.221 121.223 -0.001 0.000 2.295 498 L HA 0.612 4.952 4.340 0.000 0.000 0.285 498 L C -0.295 176.588 176.870 0.021 0.000 1.035 498 L CA -1.042 53.715 54.840 -0.137 0.000 0.806 498 L CB 1.485 43.134 42.059 -0.683 0.000 1.214 498 L HN 0.201 nan 8.230 nan 0.000 0.426 499 V N 4.465 124.510 119.914 0.219 0.000 2.376 499 V HA 0.427 4.547 4.120 0.000 0.000 0.287 499 V C 0.031 176.328 176.094 0.338 0.000 1.015 499 V CA -0.535 61.902 62.300 0.228 0.000 0.834 499 V CB 2.079 34.060 31.823 0.264 0.000 1.001 499 V HN 0.469 nan 8.190 nan 0.000 0.428 500 V N 6.981 127.071 119.914 0.292 0.000 2.815 500 V HA 0.424 4.544 4.120 0.000 0.000 0.314 500 V C -1.442 174.864 176.094 0.352 0.000 1.064 500 V CA -1.697 60.801 62.300 0.332 0.000 0.952 500 V CB 2.324 34.356 31.823 0.348 0.000 1.020 500 V HN 0.558 nan 8.190 nan 0.000 0.439 501 P HA -0.127 nan 4.420 nan 0.000 0.215 501 P C 1.580 179.039 177.300 0.264 0.000 1.157 501 P CA 1.485 64.738 63.100 0.256 0.000 0.874 501 P CB 0.196 31.945 31.700 0.081 0.000 0.790 502 S N -1.010 114.815 115.700 0.208 0.000 2.447 502 S HA -0.086 4.384 4.470 0.000 0.000 0.233 502 S C 1.807 176.502 174.600 0.158 0.000 1.006 502 S CA 1.584 59.886 58.200 0.171 0.000 0.957 502 S CB -1.178 62.117 63.200 0.159 0.000 0.773 502 S HN 0.327 nan 8.310 nan 0.000 0.507 503 T N 0.736 115.394 114.554 0.173 0.000 2.708 503 T HA -0.134 4.216 4.350 0.000 0.000 0.266 503 T C 1.337 176.050 174.700 0.022 0.000 1.037 503 T CA 1.164 63.310 62.100 0.076 0.000 1.146 503 T CB -0.442 68.447 68.868 0.035 0.000 0.865 503 T HN 0.540 nan 8.240 nan 0.000 0.435 504 W N 1.637 122.974 121.300 0.061 0.000 2.317 504 W HA -0.150 4.510 4.660 0.000 0.000 0.318 504 W C 2.874 179.381 176.519 -0.021 0.000 1.227 504 W CA 1.388 58.750 57.345 0.029 0.000 1.269 504 W CB -1.001 28.465 29.460 0.010 0.000 1.155 504 W HN 0.154 nan 8.180 nan 0.000 0.484 505 T N -0.169 114.508 114.554 0.205 0.000 2.937 505 T HA -0.003 4.347 4.350 0.000 0.000 0.260 505 T C 1.466 176.090 174.700 -0.126 0.000 1.051 505 T CA 0.768 62.871 62.100 0.006 0.000 1.141 505 T CB -0.084 68.793 68.868 0.016 0.000 0.879 505 T HN -0.120 nan 8.240 nan 0.000 0.459 506 L N 0.467 121.666 121.223 -0.040 0.000 2.858 506 L HA 0.365 4.705 4.340 0.000 0.000 0.251 506 L C 1.453 178.325 176.870 0.003 0.000 1.149 506 L CA 0.083 54.897 54.840 -0.044 0.000 0.955 506 L CB -1.037 41.024 42.059 0.004 0.000 1.289 506 L HN 0.181 nan 8.230 nan 0.000 0.542 507 G N 1.821 110.623 108.800 0.004 0.000 2.716 507 G HA2 0.259 4.219 3.960 0.000 0.000 0.251 507 G HA3 0.259 4.219 3.960 0.000 0.000 0.251 507 G C -2.214 172.667 174.900 -0.032 0.000 1.224 507 G CA -0.337 44.752 45.100 -0.018 0.000 0.891 507 G HN 0.016 nan 8.290 nan 0.000 0.561 508 P HA 0.233 nan 4.420 nan 0.000 0.312 508 P C -0.122 177.152 177.300 -0.043 0.000 1.308 508 P CA -0.729 62.309 63.100 -0.103 0.000 0.743 508 P CB 0.980 32.325 31.700 -0.592 0.000 1.364 509 R N -1.104 119.394 120.500 -0.003 0.000 2.784 509 R HA 0.167 4.507 4.340 0.000 0.000 0.266 509 R C 0.619 176.962 176.300 0.071 0.000 1.044 509 R CA -0.095 55.983 56.100 -0.036 0.000 1.151 509 R CB -0.343 29.817 30.300 -0.234 0.000 1.037 509 R HN 0.617 nan 8.270 nan 0.000 0.478 510 C N -0.551 118.759 119.300 0.016 0.000 2.548 510 C HA 0.334 4.794 4.460 0.000 0.000 0.412 510 C C 1.366 176.402 174.990 0.077 0.000 1.588 510 C CA -0.581 58.373 59.018 -0.107 0.000 1.861 510 C CB 0.706 28.055 27.740 -0.652 0.000 1.983 510 C HN 0.946 nan 8.230 nan 0.000 0.497 511 D N -0.615 119.813 120.400 0.046 0.000 2.378 511 D HA -0.063 4.578 4.640 0.000 0.000 0.227 511 D C 1.092 177.436 176.300 0.074 0.000 1.012 511 D CA 0.777 54.840 54.000 0.105 0.000 0.905 511 D CB -0.620 40.288 40.800 0.180 0.000 0.895 511 D HN 0.727 nan 8.370 nan 0.000 0.532 512 K N -0.077 120.330 120.400 0.012 0.000 2.372 512 K HA 0.173 4.493 4.320 0.000 0.000 0.200 512 K C -0.177 176.443 176.600 0.034 0.000 1.022 512 K CA -0.123 56.176 56.287 0.020 0.000 1.125 512 K CB -0.111 32.383 32.500 -0.009 0.000 0.855 512 K HN 0.067 nan 8.250 nan 0.000 0.524 513 N N 1.454 120.202 118.700 0.081 0.000 2.776 513 N HA -0.182 4.559 4.740 0.000 0.000 0.250 513 N C -1.167 174.326 175.510 -0.029 0.000 1.112 513 N CA 0.408 53.491 53.050 0.055 0.000 0.733 513 N CB -0.754 37.773 38.487 0.067 0.000 1.097 513 N HN 0.178 nan 8.380 nan 0.000 0.558 514 K N 1.054 121.432 120.400 -0.037 0.000 2.339 514 K HA 0.230 4.550 4.320 0.000 0.000 0.286 514 K C 0.115 176.681 176.600 -0.058 0.000 1.050 514 K CA -0.497 55.764 56.287 -0.044 0.000 0.956 514 K CB 0.809 33.288 32.500 -0.035 0.000 0.990 514 K HN 0.008 nan 8.250 nan 0.000 0.475 515 L N 2.609 123.793 121.223 -0.065 0.000 2.490 515 L HA -0.046 4.294 4.340 0.000 0.000 0.274 515 L C 0.916 177.756 176.870 -0.049 0.000 1.201 515 L CA 0.584 55.379 54.840 -0.076 0.000 0.869 515 L CB 0.459 42.461 42.059 -0.095 0.000 1.123 515 L HN 0.739 nan 8.230 nan 0.000 0.484 516 S N 3.355 119.028 115.700 -0.045 0.000 2.596 516 S HA 0.280 4.750 4.470 0.000 0.000 0.260 516 S C -1.768 172.791 174.600 -0.068 0.000 1.336 516 S CA -0.916 57.260 58.200 -0.039 0.000 0.993 516 S CB 0.389 63.567 63.200 -0.038 0.000 0.923 516 S HN 0.516 nan 8.310 nan 0.000 0.567 517 P HA -0.115 nan 4.420 nan 0.000 0.215 517 P C 1.714 178.881 177.300 -0.223 0.000 1.157 517 P CA 0.776 63.808 63.100 -0.114 0.000 0.874 517 P CB -0.140 31.489 31.700 -0.119 0.000 0.790 518 V N -0.100 119.550 119.914 -0.440 0.000 2.358 518 V HA -0.255 3.865 4.120 0.000 0.000 0.246 518 V C 2.078 178.101 176.094 -0.119 0.000 1.047 518 V CA 1.989 64.008 62.300 -0.468 0.000 1.035 518 V CB -0.883 30.652 31.823 -0.480 0.000 0.658 518 V HN 0.092 nan 8.190 nan 0.000 0.452 519 E N 0.243 120.384 120.200 -0.100 0.000 2.031 519 E HA -0.176 4.174 4.350 0.000 0.000 0.193 519 E C 2.310 178.879 176.600 -0.052 0.000 0.994 519 E CA 1.390 57.742 56.400 -0.079 0.000 0.800 519 E CB -0.439 29.193 29.700 -0.113 0.000 0.752 519 E HN 0.671 nan 8.360 nan 0.000 0.447 520 A N 1.440 124.236 122.820 -0.039 0.000 1.933 520 A HA -0.216 4.104 4.320 0.000 0.000 0.218 520 A C 2.317 179.934 177.584 0.055 0.000 1.175 520 A CA 1.992 54.026 52.037 -0.006 0.000 0.628 520 A CB -0.701 18.297 19.000 -0.002 0.000 0.814 520 A HN 0.336 nan 8.150 nan 0.000 0.444 521 S N -1.026 114.744 115.700 0.117 0.000 2.447 521 S HA -0.032 4.438 4.470 0.000 0.000 0.233 521 S C 1.589 176.306 174.600 0.196 0.000 1.006 521 S CA 1.216 59.550 58.200 0.223 0.000 0.957 521 S CB -0.284 63.186 63.200 0.451 0.000 0.773 521 S HN 0.208 nan 8.310 nan 0.000 0.507 522 L N 1.382 122.687 121.223 0.136 0.000 2.313 522 L HA 0.348 4.688 4.340 0.000 0.000 0.214 522 L C 0.460 177.364 176.870 0.057 0.000 1.119 522 L CA 0.297 55.200 54.840 0.106 0.000 0.809 522 L CB -0.860 41.240 42.059 0.069 0.000 0.933 522 L HN 0.330 nan 8.230 nan 0.000 0.449 523 I N 0.449 121.042 120.570 0.038 0.000 2.683 523 I HA 0.223 4.393 4.170 0.000 0.000 0.286 523 I C 1.583 177.719 176.117 0.031 0.000 1.175 523 I CA 0.919 62.229 61.300 0.015 0.000 1.429 523 I CB -0.524 37.476 38.000 0.001 0.000 1.371 523 I HN 0.448 nan 8.210 nan 0.000 0.569 524 G N 4.492 113.297 108.800 0.008 0.000 2.194 524 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 524 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 524 G C 0.479 175.325 174.900 -0.090 0.000 0.987 524 G CA 0.062 45.164 45.100 0.003 0.000 0.635 524 G HN 0.592 nan 8.290 nan 0.000 0.520 525 T N 4.295 118.784 114.554 -0.107 0.000 2.867 525 T HA 0.449 4.799 4.350 0.000 0.000 0.297 525 T C -1.869 172.662 174.700 -0.282 0.000 0.989 525 T CA 0.082 62.021 62.100 -0.267 0.000 1.159 525 T CB 1.576 70.397 68.868 -0.078 0.000 0.928 525 T HN 0.274 nan 8.240 nan 0.000 0.538 526 P HA 0.315 nan 4.420 nan 0.000 0.275 526 P C -0.835 176.412 177.300 -0.089 0.000 1.228 526 P CA -0.492 62.468 63.100 -0.234 0.000 0.786 526 P CB 0.841 32.371 31.700 -0.283 0.000 0.927 527 V N 2.304 122.214 119.914 -0.007 0.000 2.419 527 V HA 0.470 4.590 4.120 0.000 0.000 0.287 527 V C 1.005 177.128 176.094 0.049 0.000 1.017 527 V CA -0.228 62.093 62.300 0.035 0.000 0.844 527 V CB 0.791 32.633 31.823 0.032 0.000 1.011 527 V HN 0.663 nan 8.190 nan 0.000 0.429 528 A N 4.662 127.530 122.820 0.080 0.000 1.897 528 A HA 0.085 4.405 4.320 0.000 0.000 0.215 528 A C 0.946 178.525 177.584 -0.008 0.000 1.181 528 A CA 1.544 53.619 52.037 0.064 0.000 0.620 528 A CB -0.053 19.017 19.000 0.117 0.000 0.821 528 A HN 0.809 nan 8.150 nan 0.000 0.443 529 D N -2.101 118.273 120.400 -0.043 0.000 2.476 529 D HA 0.557 5.197 4.640 0.000 0.000 0.251 529 D C 0.543 176.747 176.300 -0.160 0.000 1.291 529 D CA 0.221 54.144 54.000 -0.129 0.000 0.939 529 D CB 1.322 41.979 40.800 -0.238 0.000 1.221 529 D HN 0.063 nan 8.370 nan 0.000 0.567 530 A N 4.156 126.830 122.820 -0.243 0.000 2.070 530 A HA -0.142 4.178 4.320 0.000 0.000 0.220 530 A C 1.724 179.120 177.584 -0.315 0.000 1.159 530 A CA 1.119 52.926 52.037 -0.384 0.000 0.656 530 A CB -0.129 18.319 19.000 -0.920 0.000 0.800 530 A HN 0.555 nan 8.150 nan 0.000 0.453 531 K N -0.864 119.381 120.400 -0.258 0.000 2.365 531 K HA 0.044 4.364 4.320 0.000 0.000 0.197 531 K C 0.120 176.546 176.600 -0.291 0.000 1.042 531 K CA 0.520 56.681 56.287 -0.210 0.000 0.987 531 K CB 0.177 32.590 32.500 -0.145 0.000 0.779 531 K HN 0.335 nan 8.250 nan 0.000 0.484 532 R N 1.431 121.695 120.500 -0.393 0.000 2.681 532 R HA 0.138 4.478 4.340 0.000 0.000 0.277 532 R C -2.597 173.305 176.300 -0.663 0.000 1.563 532 R CA -1.131 54.440 56.100 -0.882 0.000 1.673 532 R CB 1.054 31.120 30.300 -0.391 0.000 1.258 532 R HN -0.053 nan 8.270 nan 0.000 0.650 533 P HA 0.003 nan 4.420 nan 0.000 0.220 533 P C 0.902 178.206 177.300 0.007 0.000 1.806 533 P CA 0.060 63.080 63.100 -0.133 0.000 0.976 533 P CB 0.763 32.422 31.700 -0.068 0.000 1.952 534 V N 2.154 122.074 119.914 0.011 0.000 2.594 534 V HA -0.246 3.874 4.120 0.000 0.000 0.253 534 V C 1.941 177.987 176.094 -0.080 0.000 1.069 534 V CA 2.093 64.429 62.300 0.061 0.000 1.082 534 V CB -0.605 31.164 31.823 -0.089 0.000 0.680 534 V HN 0.171 nan 8.190 nan 0.000 0.469 535 E N 0.244 120.452 120.200 0.014 0.000 2.150 535 E HA -0.140 4.210 4.350 0.000 0.000 0.193 535 E C 1.966 178.669 176.600 0.171 0.000 0.985 535 E CA 1.694 58.200 56.400 0.177 0.000 0.814 535 E CB -0.283 29.619 29.700 0.337 0.000 0.752 535 E HN 0.661 nan 8.360 nan 0.000 0.466 536 I N 0.147 120.774 120.570 0.095 0.000 2.226 536 I HA -0.249 3.921 4.170 0.000 0.000 0.245 536 I C 1.596 177.723 176.117 0.016 0.000 1.100 536 I CA 0.700 62.048 61.300 0.080 0.000 1.374 536 I CB -0.140 37.897 38.000 0.061 0.000 1.057 536 I HN 0.118 nan 8.210 nan 0.000 0.413 537 L N 0.342 121.532 121.223 -0.055 0.000 2.093 537 L HA -0.144 4.196 4.340 0.000 0.000 0.208 537 L C 2.535 179.279 176.870 -0.209 0.000 1.085 537 L CA 1.643 56.332 54.840 -0.251 0.000 0.755 537 L CB -0.849 41.107 42.059 -0.172 0.000 0.904 537 L HN 0.095 nan 8.230 nan 0.000 0.435 538 R N -1.173 119.212 120.500 -0.192 0.000 2.083 538 R HA -0.148 4.192 4.340 0.000 0.000 0.237 538 R C 2.202 178.545 176.300 0.071 0.000 1.137 538 R CA 1.910 57.865 56.100 -0.242 0.000 0.951 538 R CB -0.843 28.887 30.300 -0.950 0.000 0.851 538 R HN 0.323 nan 8.270 nan 0.000 0.434 539 T N 0.510 115.157 114.554 0.156 0.000 2.770 539 T HA -0.060 4.290 4.350 0.000 0.000 0.263 539 T C 1.991 176.846 174.700 0.258 0.000 1.039 539 T CA 1.124 63.385 62.100 0.268 0.000 1.142 539 T CB -0.071 69.014 68.868 0.362 0.000 0.868 539 T HN -0.021 nan 8.240 nan 0.000 0.435 540 V N 1.104 121.131 119.914 0.188 0.000 2.295 540 V HA -0.217 3.903 4.120 0.000 0.000 0.246 540 V C 2.135 178.358 176.094 0.215 0.000 1.049 540 V CA 1.807 64.236 62.300 0.215 0.000 1.024 540 V CB -0.708 31.128 31.823 0.022 0.000 0.648 540 V HN 0.655 nan 8.190 nan 0.000 0.447 541 H N 0.179 119.299 119.070 0.083 0.000 2.456 541 H HA -0.117 4.439 4.556 0.000 0.000 0.296 541 H C 2.457 177.656 175.328 -0.215 0.000 1.079 541 H CA 1.159 57.170 56.048 -0.062 0.000 1.322 541 H CB 0.040 29.670 29.762 -0.219 0.000 1.388 541 H HN 0.598 nan 8.280 nan 0.000 0.538 542 S N 0.401 116.077 115.700 -0.041 0.000 2.419 542 S HA -0.168 4.302 4.470 0.000 0.000 0.233 542 S C 1.544 176.048 174.600 -0.161 0.000 1.016 542 S CA 0.928 59.083 58.200 -0.074 0.000 0.974 542 S CB -0.495 62.706 63.200 0.000 0.000 0.786 542 S HN 0.281 nan 8.310 nan 0.000 0.492 543 F N 1.814 121.790 119.950 0.043 0.000 2.710 543 F HA 0.239 4.766 4.527 0.000 0.000 0.298 543 F C 0.929 176.705 175.800 -0.041 0.000 1.137 543 F CA 0.266 58.281 58.000 0.023 0.000 1.444 543 F CB -0.485 38.553 39.000 0.063 0.000 1.111 543 F HN 0.153 nan 8.300 nan 0.000 0.580 544 D N 0.131 120.568 120.400 0.060 0.000 2.746 544 D HA -0.144 4.496 4.640 0.000 0.000 0.241 544 D C -2.613 173.748 176.300 0.101 0.000 1.140 544 D CA -0.140 53.813 54.000 -0.079 0.000 0.707 544 D CB -0.558 39.969 40.800 -0.456 0.000 1.034 544 D HN 0.088 nan 8.370 nan 0.000 0.423 545 P HA 0.155 nan 4.420 nan 0.000 0.269 545 P C -0.214 177.175 177.300 0.147 0.000 1.209 545 P CA -0.524 62.675 63.100 0.165 0.000 0.776 545 P CB 1.151 32.954 31.700 0.173 0.000 0.876 546 C N 5.619 125.003 119.300 0.139 0.000 2.547 546 C HA 0.337 4.797 4.460 0.000 0.000 0.327 546 C C 1.267 176.342 174.990 0.142 0.000 1.076 546 C CA -0.503 58.597 59.018 0.135 0.000 1.390 546 C CB -1.012 26.815 27.740 0.144 0.000 1.918 546 C HN 0.467 nan 8.230 nan 0.000 0.438 547 I N 3.957 124.601 120.570 0.125 0.000 2.716 547 I HA 0.058 4.228 4.170 0.000 0.000 0.259 547 I C 2.486 178.689 176.117 0.143 0.000 1.172 547 I CA 1.385 62.771 61.300 0.143 0.000 1.478 547 I CB -1.575 36.515 38.000 0.149 0.000 1.104 547 I HN 0.770 nan 8.210 nan 0.000 0.439 548 A N 0.457 123.346 122.820 0.115 0.000 1.902 548 A HA -0.208 4.112 4.320 0.000 0.000 0.217 548 A C 2.607 180.275 177.584 0.140 0.000 1.181 548 A CA 1.745 53.844 52.037 0.103 0.000 0.623 548 A CB -1.144 17.902 19.000 0.076 0.000 0.818 548 A HN 0.457 nan 8.150 nan 0.000 0.443 549 C N -1.120 118.287 119.300 0.178 0.000 2.413 549 C HA -0.040 4.420 4.460 0.000 0.000 0.277 549 C C 3.046 178.242 174.990 0.344 0.000 1.228 549 C CA 1.002 60.176 59.018 0.261 0.000 1.731 549 C CB -1.553 26.360 27.740 0.288 0.000 2.042 549 C HN 0.700 nan 8.230 nan 0.000 0.468 550 G N -0.659 108.295 108.800 0.257 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 1.560 176.567 174.900 0.178 0.000 1.146 550 G CA 1.455 46.699 45.100 0.239 0.000 0.769 550 G HN 0.444 nan 8.290 nan 0.000 0.547 551 V N 1.254 121.228 119.914 0.100 0.000 2.795 551 V HA 0.127 4.247 4.120 0.000 0.000 0.243 551 V C 1.144 176.923 176.094 -0.525 0.000 1.069 551 V CA 0.675 62.928 62.300 -0.078 0.000 1.089 551 V CB -0.693 31.224 31.823 0.156 0.000 0.756 551 V HN 0.758 nan 8.190 nan 0.000 0.471 552 H N 0.000 119.085 119.070 0.026 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 552 H CB 0.000 29.708 29.762 -0.091 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496