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 1ubt_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 0.000 174.606 174.600 0.010 0.000 1.055 19 S CA 0.000 58.201 58.200 0.001 0.000 1.107 19 S CB 0.000 63.202 63.200 0.003 0.000 0.593 20 S N 0.940 116.653 115.700 0.023 0.000 2.680 20 S HA 0.247 4.718 4.470 0.000 0.000 0.249 20 S C -0.222 174.420 174.600 0.070 0.000 1.358 20 S CA 0.043 58.275 58.200 0.054 0.000 0.963 20 S CB -0.391 62.843 63.200 0.056 0.000 0.984 20 S HN 0.590 nan 8.310 nan 0.000 0.584 21 Y N 1.024 121.320 120.300 -0.007 0.000 2.526 21 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 21 Y C -0.108 175.788 175.900 -0.007 0.000 1.156 21 Y CA 0.177 58.272 58.100 -0.008 0.000 1.419 21 Y CB 0.093 38.547 38.460 -0.010 0.000 1.250 21 Y HN 0.542 nan 8.280 nan 0.000 0.540 22 S N 3.851 119.110 115.700 -0.734 0.000 2.532 22 S HA 0.863 5.333 4.470 0.000 0.000 0.299 22 S C -0.242 173.766 174.600 -0.986 0.000 1.105 22 S CA -0.111 57.716 58.200 -0.622 0.000 1.018 22 S CB 1.410 64.432 63.200 -0.297 0.000 1.021 22 S HN 1.256 nan 8.310 nan 0.000 0.483 23 G N 3.071 111.509 108.800 -0.605 0.000 2.369 23 G HA2 0.253 4.213 3.960 0.000 0.000 0.293 23 G HA3 0.253 4.213 3.960 0.000 0.000 0.293 23 G C -3.661 171.285 174.900 0.075 0.000 1.301 23 G CA -0.856 44.057 45.100 -0.312 0.000 0.913 23 G HN 0.456 nan 8.290 nan 0.000 0.540 24 P HA 0.662 nan 4.420 nan 0.000 0.281 24 P C -0.568 176.875 177.300 0.239 0.000 1.249 24 P CA -0.300 62.904 63.100 0.173 0.000 0.810 24 P CB 1.372 33.132 31.700 0.099 0.000 1.008 25 I N 0.921 121.582 120.570 0.152 0.000 2.582 25 I HA 0.372 4.542 4.170 0.000 0.000 0.292 25 I C -0.497 175.666 176.117 0.078 0.000 1.066 25 I CA -1.161 60.186 61.300 0.079 0.000 1.053 25 I CB 2.528 40.546 38.000 0.029 0.000 1.241 25 I HN -0.025 nan 8.210 nan 0.000 0.421 26 V N 6.252 126.206 119.914 0.066 0.000 2.604 26 V HA 0.460 4.580 4.120 0.000 0.000 0.305 26 V C -0.386 175.756 176.094 0.081 0.000 1.043 26 V CA -0.691 61.657 62.300 0.080 0.000 0.888 26 V CB 2.377 34.249 31.823 0.081 0.000 0.995 26 V HN 0.414 nan 8.190 nan 0.000 0.429 27 V N 3.385 123.356 119.914 0.094 0.000 2.325 27 V HA 0.567 4.687 4.120 0.000 0.000 0.280 27 V C -0.938 175.222 176.094 0.110 0.000 1.016 27 V CA -0.257 62.105 62.300 0.104 0.000 0.818 27 V CB 1.336 33.221 31.823 0.103 0.000 1.019 27 V HN 0.925 nan 8.190 nan 0.000 0.434 28 D N 5.406 125.872 120.400 0.110 0.000 2.470 28 D HA 0.422 5.062 4.640 0.000 0.000 0.233 28 D C -2.352 174.013 176.300 0.108 0.000 1.372 28 D CA -0.658 53.413 54.000 0.118 0.000 0.994 28 D CB 2.507 43.378 40.800 0.119 0.000 1.377 28 D HN 0.412 nan 8.370 nan 0.000 0.586 29 P HA 0.291 nan 4.420 nan 0.000 0.279 29 P C -0.338 177.033 177.300 0.117 0.000 1.239 29 P CA -0.564 62.617 63.100 0.134 0.000 0.789 29 P CB 1.193 32.978 31.700 0.140 0.000 0.933 30 V N 3.330 123.318 119.914 0.123 0.000 2.421 30 V HA 0.082 4.202 4.120 0.000 0.000 0.271 30 V C 1.371 177.543 176.094 0.130 0.000 1.031 30 V CA 0.085 62.449 62.300 0.108 0.000 1.032 30 V CB -0.326 31.551 31.823 0.091 0.000 1.009 30 V HN 0.856 nan 8.190 nan 0.000 0.477 31 T N 2.478 117.109 114.554 0.128 0.000 2.824 31 T HA 0.503 4.853 4.350 0.000 0.000 0.277 31 T C 0.588 175.408 174.700 0.201 0.000 0.975 31 T CA -0.770 61.401 62.100 0.118 0.000 0.966 31 T CB 0.495 69.395 68.868 0.053 0.000 1.054 31 T HN 0.621 nan 8.240 nan 0.000 0.533 32 R N -0.049 120.501 120.500 0.084 0.000 3.422 32 R HA -0.137 4.203 4.340 0.000 0.000 0.267 32 R C -0.093 176.217 176.300 0.017 0.000 1.074 32 R CA 0.818 56.906 56.100 -0.020 0.000 0.718 32 R CB -2.145 28.042 30.300 -0.188 0.000 1.157 32 R HN 0.798 nan 8.270 nan 0.000 0.440 33 I N -4.600 116.039 120.570 0.115 0.000 3.264 33 I HA 0.552 4.722 4.170 0.000 0.000 0.315 33 I C -0.106 176.059 176.117 0.080 0.000 1.154 33 I CA -1.234 60.152 61.300 0.144 0.000 0.962 33 I CB 1.944 40.058 38.000 0.191 0.000 1.265 33 I HN -0.216 nan 8.210 nan 0.000 0.463 34 E N 1.752 122.003 120.200 0.086 0.000 2.283 34 E HA 0.549 4.899 4.350 0.000 0.000 0.278 34 E C 0.156 176.759 176.600 0.006 0.000 1.027 34 E CA 1.025 57.450 56.400 0.042 0.000 0.843 34 E CB 1.183 30.926 29.700 0.071 0.000 1.062 34 E HN 1.032 nan 8.360 nan 0.000 0.401 35 G N 3.838 112.570 108.800 -0.113 0.000 2.681 35 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 35 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 35 G C -1.018 173.711 174.900 -0.286 0.000 1.353 35 G CA -0.262 44.703 45.100 -0.225 0.000 0.872 35 G HN 0.755 nan 8.290 nan 0.000 0.557 36 H N -0.474 118.670 119.070 0.123 0.000 2.691 36 H HA 0.645 5.201 4.556 0.000 0.000 0.281 36 H C 0.198 175.622 175.328 0.160 0.000 1.121 36 H CA -0.608 55.520 56.048 0.132 0.000 1.254 36 H CB 1.176 31.015 29.762 0.128 0.000 1.390 36 H HN 0.469 nan 8.280 nan 0.000 0.491 37 L N 3.238 124.600 121.223 0.232 0.000 2.346 37 L HA 0.523 4.863 4.340 0.000 0.000 0.276 37 L C -0.566 176.416 176.870 0.187 0.000 1.006 37 L CA -0.889 54.071 54.840 0.199 0.000 0.817 37 L CB 1.698 43.849 42.059 0.155 0.000 1.272 37 L HN 0.555 nan 8.230 nan 0.000 0.421 38 R N 5.473 126.087 120.500 0.189 0.000 2.360 38 R HA 0.505 4.846 4.340 0.000 0.000 0.318 38 R C -1.360 175.032 176.300 0.153 0.000 0.950 38 R CA -0.680 55.522 56.100 0.169 0.000 0.837 38 R CB 1.209 31.620 30.300 0.185 0.000 1.165 38 R HN 0.485 nan 8.270 nan 0.000 0.458 39 I N 4.003 124.650 120.570 0.129 0.000 2.359 39 I HA 0.276 4.446 4.170 0.000 0.000 0.294 39 I C -0.192 176.000 176.117 0.124 0.000 0.987 39 I CA -0.467 60.906 61.300 0.120 0.000 1.225 39 I CB 1.815 39.870 38.000 0.091 0.000 1.366 39 I HN 0.708 nan 8.210 nan 0.000 0.466 40 E N 5.676 125.965 120.200 0.148 0.000 2.176 40 E HA 0.578 4.928 4.350 0.000 0.000 0.267 40 E C -0.911 175.790 176.600 0.168 0.000 0.893 40 E CA -0.651 55.843 56.400 0.158 0.000 0.761 40 E CB 2.820 32.626 29.700 0.176 0.000 1.133 40 E HN 0.439 nan 8.360 nan 0.000 0.409 41 V N -0.498 119.492 119.914 0.127 0.000 3.001 41 V HA 0.556 4.676 4.120 0.000 0.000 0.314 41 V C -0.602 175.556 176.094 0.106 0.000 1.099 41 V CA -1.032 61.331 62.300 0.104 0.000 0.989 41 V CB 2.057 33.924 31.823 0.073 0.000 1.040 41 V HN 0.594 nan 8.190 nan 0.000 0.434 42 E N 1.083 121.331 120.200 0.080 0.000 2.151 42 E HA 0.624 4.974 4.350 0.000 0.000 0.275 42 E C -1.099 175.533 176.600 0.053 0.000 0.936 42 E CA -0.596 55.842 56.400 0.062 0.000 0.777 42 E CB 2.326 32.048 29.700 0.036 0.000 1.108 42 E HN 0.781 nan 8.360 nan 0.000 0.401 43 V N 2.483 122.439 119.914 0.070 0.000 2.628 43 V HA 0.473 4.593 4.120 0.000 0.000 0.306 43 V C -1.094 174.988 176.094 -0.019 0.000 1.045 43 V CA -0.443 61.897 62.300 0.066 0.000 0.905 43 V CB 1.821 33.755 31.823 0.185 0.000 0.997 43 V HN 0.795 nan 8.190 nan 0.000 0.436 44 E N 4.532 124.722 120.200 -0.017 0.000 2.244 44 E HA 0.422 4.772 4.350 0.000 0.000 0.260 44 E C -0.329 176.255 176.600 -0.027 0.000 0.884 44 E CA -0.569 55.804 56.400 -0.046 0.000 0.777 44 E CB 0.802 30.481 29.700 -0.035 0.000 1.197 44 E HN 0.857 nan 8.360 nan 0.000 0.416 45 N N 3.399 122.075 118.700 -0.039 0.000 2.740 45 N HA -0.213 4.527 4.740 0.000 0.000 0.248 45 N C 0.487 176.007 175.510 0.017 0.000 1.062 45 N CA 1.589 54.632 53.050 -0.012 0.000 0.704 45 N CB -1.306 37.176 38.487 -0.009 0.000 0.968 45 N HN 0.966 nan 8.380 nan 0.000 0.547 46 G N -1.698 107.131 108.800 0.047 0.000 2.162 46 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 46 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 46 G C -0.035 174.887 174.900 0.037 0.000 0.976 46 G CA 0.914 46.057 45.100 0.071 0.000 0.655 46 G HN 0.556 nan 8.290 nan 0.000 0.533 47 K N -0.182 120.231 120.400 0.022 0.000 2.378 47 K HA 0.604 4.924 4.320 0.000 0.000 0.252 47 K C 0.104 176.708 176.600 0.008 0.000 0.931 47 K CA -1.010 55.275 56.287 -0.004 0.000 0.794 47 K CB 3.009 35.502 32.500 -0.012 0.000 1.181 47 K HN 0.023 nan 8.250 nan 0.000 0.425 48 V N 3.816 123.730 119.914 -0.001 0.000 2.585 48 V HA -0.035 4.085 4.120 0.000 0.000 0.296 48 V C 1.268 177.362 176.094 -0.000 0.000 1.035 48 V CA 0.577 62.883 62.300 0.011 0.000 1.084 48 V CB 0.581 32.411 31.823 0.012 0.000 0.953 48 V HN 0.852 nan 8.190 nan 0.000 0.483 49 K N 4.063 124.461 120.400 -0.003 0.000 2.380 49 K HA 0.250 4.570 4.320 0.000 0.000 0.198 49 K C 0.418 176.995 176.600 -0.037 0.000 1.070 49 K CA -0.002 56.275 56.287 -0.017 0.000 1.040 49 K CB 0.589 33.079 32.500 -0.016 0.000 0.903 49 K HN 0.697 nan 8.250 nan 0.000 0.549 50 N N -0.519 118.153 118.700 -0.046 0.000 2.745 50 N HA 0.446 5.186 4.740 0.000 0.000 0.256 50 N C -2.206 173.227 175.510 -0.128 0.000 1.268 50 N CA -0.594 52.388 53.050 -0.113 0.000 0.887 50 N CB 2.223 40.652 38.487 -0.097 0.000 1.575 50 N HN 0.186 nan 8.380 nan 0.000 0.496 51 A N 1.669 124.311 122.820 -0.297 0.000 2.574 51 A HA 0.661 4.982 4.320 0.000 0.000 0.297 51 A C -2.260 174.998 177.584 -0.544 0.000 1.062 51 A CA -0.342 51.557 52.037 -0.230 0.000 0.686 51 A CB 1.046 19.980 19.000 -0.109 0.000 1.285 51 A HN 0.591 nan 8.150 nan 0.000 0.403 52 Y N 0.310 120.541 120.300 -0.115 0.000 2.406 52 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 52 Y C 0.548 176.434 175.900 -0.024 0.000 0.975 52 Y CA -0.447 57.521 58.100 -0.219 0.000 1.056 52 Y CB 2.662 40.846 38.460 -0.460 0.000 1.210 52 Y HN 0.582 nan 8.280 nan 0.000 0.448 53 S N 2.544 118.394 115.700 0.250 0.000 2.434 53 S HA 0.378 4.848 4.470 0.000 0.000 0.318 53 S C -0.587 174.190 174.600 0.295 0.000 1.062 53 S CA -0.373 57.960 58.200 0.221 0.000 1.116 53 S CB 0.141 63.415 63.200 0.123 0.000 0.977 53 S HN 0.578 nan 8.310 nan 0.000 0.480 54 S N 4.306 120.150 115.700 0.240 0.000 2.498 54 S HA 0.522 4.992 4.470 0.000 0.000 0.324 54 S C -0.440 174.282 174.600 0.204 0.000 1.071 54 S CA -0.573 57.748 58.200 0.201 0.000 1.113 54 S CB 0.610 63.936 63.200 0.211 0.000 0.976 54 S HN 0.614 nan 8.310 nan 0.000 0.462 55 S N 3.336 119.151 115.700 0.190 0.000 2.475 55 S HA 0.343 4.813 4.470 0.000 0.000 0.281 55 S C 1.048 175.959 174.600 0.520 0.000 1.198 55 S CA -0.556 57.827 58.200 0.306 0.000 1.063 55 S CB 1.178 64.543 63.200 0.276 0.000 0.972 55 S HN 0.884 nan 8.310 nan 0.000 0.486 56 T N 0.332 115.191 114.554 0.509 0.000 3.182 56 T HA 0.388 4.738 4.350 0.000 0.000 0.277 56 T C -0.174 174.797 174.700 0.452 0.000 1.013 56 T CA -0.298 62.153 62.100 0.585 0.000 0.900 56 T CB -0.336 68.757 68.868 0.375 0.000 1.098 56 T HN 0.333 nan 8.240 nan 0.000 0.543 57 L N 1.135 122.581 121.223 0.373 0.000 2.386 57 L HA 0.841 5.181 4.340 0.000 0.000 0.271 57 L C -1.732 175.111 176.870 -0.045 0.000 0.993 57 L CA -1.405 53.495 54.840 0.100 0.000 0.819 57 L CB 2.012 44.169 42.059 0.163 0.000 1.294 57 L HN 0.242 nan 8.230 nan 0.000 0.414 58 F N 4.329 123.904 119.950 -0.626 0.000 2.520 58 F HA 0.619 5.146 4.527 0.000 0.000 0.322 58 F C 0.548 176.115 175.800 -0.388 0.000 1.103 58 F CA -0.321 57.288 58.000 -0.651 0.000 0.926 58 F CB 1.860 40.002 39.000 -1.430 0.000 1.154 58 F HN 0.628 nan 8.300 nan 0.000 0.453 59 R N 2.349 122.289 120.500 -0.934 0.000 2.243 59 R HA 0.312 4.652 4.340 0.000 0.000 0.193 59 R C 0.595 176.306 176.300 -0.982 0.000 0.933 59 R CA 0.351 56.030 56.100 -0.702 0.000 1.105 59 R CB 0.504 30.593 30.300 -0.351 0.000 1.169 59 R HN 0.964 nan 8.270 nan 0.000 0.599 60 G N 1.614 109.546 108.800 -1.446 0.000 2.203 60 G HA2 -0.211 3.749 3.960 0.000 0.000 0.231 60 G HA3 -0.211 3.749 3.960 0.000 0.000 0.231 60 G C 0.540 175.277 174.900 -0.271 0.000 1.058 60 G CA -0.006 44.584 45.100 -0.851 0.000 0.781 60 G HN 0.149 nan 8.290 nan 0.000 0.496 61 L N -0.730 120.372 121.223 -0.201 0.000 2.131 61 L HA -0.070 4.270 4.340 0.000 0.000 0.210 61 L C 2.706 179.535 176.870 -0.069 0.000 1.092 61 L CA 2.014 56.798 54.840 -0.092 0.000 0.759 61 L CB -0.385 41.635 42.059 -0.065 0.000 0.903 61 L HN 0.464 nan 8.230 nan 0.000 0.435 62 E N 0.442 120.651 120.200 0.016 0.000 2.110 62 E HA -0.187 4.163 4.350 0.000 0.000 0.193 62 E C 2.247 178.868 176.600 0.035 0.000 0.988 62 E CA 1.063 57.498 56.400 0.059 0.000 0.804 62 E CB -0.060 29.729 29.700 0.148 0.000 0.745 62 E HN 0.494 nan 8.360 nan 0.000 0.458 63 I N 0.696 121.294 120.570 0.047 0.000 2.202 63 I HA -0.247 3.923 4.170 0.000 0.000 0.242 63 I C 2.243 178.350 176.117 -0.017 0.000 1.091 63 I CA 1.017 62.347 61.300 0.049 0.000 1.368 63 I CB -0.190 37.872 38.000 0.104 0.000 1.058 63 I HN 0.089 nan 8.210 nan 0.000 0.410 64 I N 0.516 121.051 120.570 -0.058 0.000 2.361 64 I HA -0.276 3.894 4.170 0.000 0.000 0.251 64 I C 2.306 178.272 176.117 -0.252 0.000 1.133 64 I CA 1.350 62.584 61.300 -0.111 0.000 1.413 64 I CB -0.197 37.762 38.000 -0.069 0.000 1.073 64 I HN 0.218 nan 8.210 nan 0.000 0.424 65 L N 0.292 121.338 121.223 -0.294 0.000 2.291 65 L HA -0.081 4.259 4.340 0.000 0.000 0.214 65 L C 1.022 177.764 176.870 -0.213 0.000 1.120 65 L CA 0.566 55.165 54.840 -0.401 0.000 0.799 65 L CB -0.384 41.445 42.059 -0.383 0.000 0.925 65 L HN 0.102 nan 8.230 nan 0.000 0.446 66 K N 0.478 120.818 120.400 -0.101 0.000 2.484 66 K HA 0.120 4.440 4.320 0.000 0.000 0.280 66 K C 1.104 177.676 176.600 -0.046 0.000 1.013 66 K CA 0.759 57.026 56.287 -0.034 0.000 1.029 66 K CB 0.321 32.822 32.500 0.000 0.000 0.902 66 K HN 0.258 nan 8.250 nan 0.000 0.481 67 G N 2.586 111.374 108.800 -0.019 0.000 2.199 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 67 G C 0.181 175.067 174.900 -0.023 0.000 0.982 67 G CA -0.043 45.050 45.100 -0.012 0.000 0.632 67 G HN 0.586 nan 8.290 nan 0.000 0.529 68 R N 0.308 120.771 120.500 -0.062 0.000 2.541 68 R HA 0.429 4.769 4.340 0.000 0.000 0.263 68 R C -0.227 176.066 176.300 -0.012 0.000 1.112 68 R CA -0.537 55.524 56.100 -0.066 0.000 1.170 68 R CB 0.348 30.532 30.300 -0.194 0.000 1.167 68 R HN 0.190 nan 8.270 nan 0.000 0.582 69 D N 1.150 121.563 120.400 0.022 0.000 2.417 69 D HA 0.023 4.663 4.640 0.000 0.000 0.250 69 D C -1.678 174.664 176.300 0.069 0.000 1.166 69 D CA -1.869 52.172 54.000 0.067 0.000 0.881 69 D CB 1.223 42.080 40.800 0.095 0.000 1.164 69 D HN 0.113 nan 8.370 nan 0.000 0.467 70 P HA -0.103 nan 4.420 nan 0.000 0.218 70 P C 1.059 178.409 177.300 0.083 0.000 1.146 70 P CA 1.084 64.242 63.100 0.097 0.000 0.813 70 P CB 0.199 31.970 31.700 0.118 0.000 0.778 71 R N -0.703 119.875 120.500 0.131 0.000 2.193 71 R HA -0.091 4.249 4.340 0.000 0.000 0.229 71 R C 1.184 177.573 176.300 0.148 0.000 1.110 71 R CA 1.053 57.236 56.100 0.138 0.000 0.988 71 R CB -0.544 29.898 30.300 0.236 0.000 0.871 71 R HN 0.246 nan 8.270 nan 0.000 0.458 72 D N 0.275 120.772 120.400 0.162 0.000 2.323 72 D HA 0.026 4.666 4.640 0.000 0.000 0.209 72 D C 1.640 178.068 176.300 0.214 0.000 0.973 72 D CA 0.629 54.793 54.000 0.274 0.000 0.874 72 D CB 0.076 41.050 40.800 0.290 0.000 0.930 72 D HN 0.178 nan 8.370 nan 0.000 0.521 73 A N 1.530 124.345 122.820 -0.008 0.000 1.908 73 A HA -0.285 4.035 4.320 0.000 0.000 0.218 73 A C 2.160 179.660 177.584 -0.140 0.000 1.181 73 A CA 2.038 53.948 52.037 -0.211 0.000 0.627 73 A CB -0.783 17.960 19.000 -0.427 0.000 0.818 73 A HN 0.394 nan 8.150 nan 0.000 0.445 74 Q N -1.026 118.674 119.800 -0.167 0.000 2.170 74 Q HA -0.243 4.097 4.340 0.000 0.000 0.203 74 Q C 1.642 177.485 176.000 -0.262 0.000 0.976 74 Q CA 2.030 57.698 55.803 -0.226 0.000 0.858 74 Q CB -0.756 27.778 28.738 -0.340 0.000 0.907 74 Q HN 0.832 nan 8.270 nan 0.000 0.433 75 H N -0.705 118.374 119.070 0.015 0.000 2.395 75 H HA 0.002 4.558 4.556 0.000 0.000 0.299 75 H C 1.234 176.486 175.328 -0.127 0.000 1.070 75 H CA 1.494 57.504 56.048 -0.063 0.000 1.356 75 H CB -0.010 29.707 29.762 -0.075 0.000 1.401 75 H HN 0.197 nan 8.280 nan 0.000 0.524 76 F N 0.496 120.413 119.950 -0.054 0.000 2.113 76 F HA -0.179 4.348 4.527 0.000 0.000 0.297 76 F C 2.815 178.512 175.800 -0.171 0.000 1.103 76 F CA 1.577 59.506 58.000 -0.119 0.000 1.248 76 F CB -0.759 38.146 39.000 -0.158 0.000 0.999 76 F HN 0.211 nan 8.300 nan 0.000 0.475 77 T N -2.278 112.280 114.554 0.007 0.000 2.995 77 T HA -0.199 4.151 4.350 0.000 0.000 0.269 77 T C 1.810 176.480 174.700 -0.050 0.000 1.091 77 T CA 1.104 63.160 62.100 -0.073 0.000 1.128 77 T CB -0.534 68.318 68.868 -0.027 0.000 0.891 77 T HN 0.368 nan 8.240 nan 0.000 0.492 78 Q N 0.592 120.360 119.800 -0.053 0.000 2.181 78 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 78 Q C 1.762 177.628 176.000 -0.223 0.000 0.980 78 Q CA 1.063 56.815 55.803 -0.085 0.000 0.862 78 Q CB -0.033 28.612 28.738 -0.156 0.000 0.905 78 Q HN 0.326 nan 8.270 nan 0.000 0.429 79 R N -0.407 119.935 120.500 -0.263 0.000 2.328 79 R HA 0.053 4.393 4.340 0.000 0.000 0.200 79 R C 1.647 177.909 176.300 -0.063 0.000 0.983 79 R CA 0.603 56.600 56.100 -0.173 0.000 1.062 79 R CB -0.392 29.824 30.300 -0.141 0.000 0.956 79 R HN 0.223 nan 8.270 nan 0.000 0.479 80 T N -0.809 113.658 114.554 -0.145 0.000 2.699 80 T HA -0.143 4.207 4.350 0.000 0.000 0.268 80 T C 0.759 175.437 174.700 -0.036 0.000 1.036 80 T CA 1.327 63.307 62.100 -0.199 0.000 1.147 80 T CB -0.124 68.332 68.868 -0.687 0.000 0.862 80 T HN 0.383 nan 8.240 nan 0.000 0.446 81 C N -0.038 119.310 119.300 0.081 0.000 3.046 81 C HA 0.610 5.070 4.460 0.000 0.000 0.388 81 C C 1.282 176.461 174.990 0.314 0.000 1.041 81 C CA -0.544 58.589 59.018 0.191 0.000 1.241 81 C CB 0.963 28.836 27.740 0.223 0.000 1.638 81 C HN 0.489 nan 8.230 nan 0.000 0.539 82 G N 2.805 111.738 108.800 0.223 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 0.951 175.886 174.900 0.059 0.000 1.159 82 G CA 1.004 46.149 45.100 0.075 0.000 0.760 82 G HN 0.707 nan 8.290 nan 0.000 0.550 83 V N 1.278 121.259 119.914 0.112 0.000 2.283 83 V HA -0.091 4.029 4.120 0.000 0.000 0.239 83 V C 2.415 178.598 176.094 0.148 0.000 1.035 83 V CA 1.523 63.898 62.300 0.125 0.000 1.018 83 V CB -0.610 31.284 31.823 0.118 0.000 0.658 83 V HN 0.583 nan 8.190 nan 0.000 0.459 84 C N 1.245 120.637 119.300 0.152 0.000 3.093 84 C HA 0.379 4.839 4.460 0.000 0.000 0.515 84 C C 1.178 176.287 174.990 0.199 0.000 1.253 84 C CA -0.973 58.126 59.018 0.135 0.000 1.476 84 C CB -2.501 25.289 27.740 0.083 0.000 1.873 84 C HN 0.462 nan 8.230 nan 0.000 0.632 85 T N -0.426 114.262 114.554 0.223 0.000 2.791 85 T HA 0.135 4.485 4.350 0.000 0.000 0.323 85 T C 0.567 175.477 174.700 0.349 0.000 1.082 85 T CA 1.524 63.814 62.100 0.317 0.000 1.084 85 T CB 0.071 69.083 68.868 0.239 0.000 0.992 85 T HN 1.284 nan 8.240 nan 0.000 0.547 86 Y N 0.394 120.823 120.300 0.215 0.000 2.902 86 Y HA -0.409 4.141 4.550 0.000 0.000 0.486 86 Y C 1.999 177.947 175.900 0.080 0.000 1.163 86 Y CA 2.936 61.134 58.100 0.164 0.000 2.765 86 Y CB -2.021 36.555 38.460 0.193 0.000 0.870 86 Y HN 0.883 nan 8.280 nan 0.000 0.536 87 T N -1.895 112.578 114.554 -0.134 0.000 2.699 87 T HA -0.275 4.075 4.350 0.000 0.000 0.268 87 T C 1.369 175.807 174.700 -0.436 0.000 1.036 87 T CA 2.021 63.895 62.100 -0.378 0.000 1.147 87 T CB -0.750 67.935 68.868 -0.304 0.000 0.862 87 T HN 0.766 nan 8.240 nan 0.000 0.446 88 H N 1.068 120.053 119.070 -0.140 0.000 2.436 88 H HA 0.336 4.892 4.556 0.000 0.000 0.294 88 H C 2.820 178.053 175.328 -0.158 0.000 1.048 88 H CA 1.084 57.066 56.048 -0.109 0.000 1.353 88 H CB -0.465 29.367 29.762 0.117 0.000 1.414 88 H HN 0.583 nan 8.280 nan 0.000 0.536 89 A N 1.404 124.192 122.820 -0.052 0.000 1.902 89 A HA -0.140 4.180 4.320 0.000 0.000 0.217 89 A C 2.465 179.890 177.584 -0.265 0.000 1.181 89 A CA 1.219 53.178 52.037 -0.130 0.000 0.623 89 A CB -0.678 18.288 19.000 -0.058 0.000 0.818 89 A HN 0.276 nan 8.150 nan 0.000 0.443 90 L N -0.331 120.621 121.223 -0.452 0.000 2.056 90 L HA -0.012 4.329 4.340 0.000 0.000 0.207 90 L C 2.653 179.279 176.870 -0.406 0.000 1.078 90 L CA 2.177 56.720 54.840 -0.496 0.000 0.749 90 L CB -0.790 40.804 42.059 -0.776 0.000 0.901 90 L HN 0.325 nan 8.230 nan 0.000 0.433 91 A N -1.575 120.945 122.820 -0.499 0.000 1.902 91 A HA -0.170 4.150 4.320 0.000 0.000 0.217 91 A C 2.410 179.719 177.584 -0.459 0.000 1.181 91 A CA 1.960 53.630 52.037 -0.611 0.000 0.623 91 A CB -0.928 17.430 19.000 -1.071 0.000 0.818 91 A HN 0.509 nan 8.150 nan 0.000 0.443 92 S N -0.632 114.922 115.700 -0.244 0.000 2.383 92 S HA -0.100 4.370 4.470 0.000 0.000 0.227 92 S C 2.048 176.622 174.600 -0.042 0.000 1.026 92 S CA 1.696 59.988 58.200 0.153 0.000 0.981 92 S CB -0.406 62.932 63.200 0.230 0.000 0.818 92 S HN 0.707 nan 8.310 nan 0.000 0.472 93 T N 2.019 116.475 114.554 -0.163 0.000 2.821 93 T HA -0.020 4.331 4.350 0.000 0.000 0.267 93 T C 1.864 176.425 174.700 -0.231 0.000 1.046 93 T CA 0.914 62.891 62.100 -0.204 0.000 1.139 93 T CB -0.136 68.592 68.868 -0.233 0.000 0.871 93 T HN 0.326 nan 8.240 nan 0.000 0.454 94 R N 0.141 120.488 120.500 -0.255 0.000 2.105 94 R HA -0.078 4.262 4.340 0.000 0.000 0.239 94 R C 2.873 178.992 176.300 -0.302 0.000 1.135 94 R CA 1.360 57.289 56.100 -0.286 0.000 0.967 94 R CB -0.869 29.251 30.300 -0.299 0.000 0.861 94 R HN 0.423 nan 8.270 nan 0.000 0.442 95 C N 0.118 119.256 119.300 -0.269 0.000 2.432 95 C HA -0.043 4.417 4.460 0.000 0.000 0.277 95 C C 2.541 177.428 174.990 -0.173 0.000 1.249 95 C CA 0.666 59.533 59.018 -0.253 0.000 1.725 95 C CB -0.636 26.986 27.740 -0.196 0.000 2.028 95 C HN 0.285 nan 8.230 nan 0.000 0.477 96 V N 1.248 121.082 119.914 -0.134 0.000 2.591 96 V HA -0.094 4.026 4.120 0.000 0.000 0.249 96 V C 2.271 178.212 176.094 -0.254 0.000 1.053 96 V CA 2.209 64.419 62.300 -0.151 0.000 1.068 96 V CB -0.768 30.971 31.823 -0.139 0.000 0.689 96 V HN 0.493 nan 8.190 nan 0.000 0.462 97 D N 0.482 120.707 120.400 -0.292 0.000 2.116 97 D HA -0.221 4.419 4.640 0.000 0.000 0.193 97 D C 2.112 178.301 176.300 -0.185 0.000 0.998 97 D CA 1.613 55.442 54.000 -0.286 0.000 0.836 97 D CB -0.475 40.166 40.800 -0.265 0.000 0.951 97 D HN 0.466 nan 8.370 nan 0.000 0.449 98 N N 0.579 119.143 118.700 -0.227 0.000 2.120 98 N HA -0.148 4.592 4.740 0.000 0.000 0.188 98 N C 1.728 177.225 175.510 -0.021 0.000 1.024 98 N CA 1.419 54.361 53.050 -0.181 0.000 0.852 98 N CB 0.058 38.374 38.487 -0.286 0.000 1.003 98 N HN 0.078 nan 8.380 nan 0.000 0.424 99 A N 0.643 123.432 122.820 -0.051 0.000 1.933 99 A HA -0.029 4.291 4.320 0.000 0.000 0.218 99 A C 2.289 179.887 177.584 0.024 0.000 1.175 99 A CA 1.108 53.142 52.037 -0.004 0.000 0.628 99 A CB -0.496 18.497 19.000 -0.010 0.000 0.814 99 A HN 0.216 nan 8.150 nan 0.000 0.444 100 V N -0.871 119.045 119.914 0.004 0.000 3.306 100 V HA 0.212 4.332 4.120 0.000 0.000 0.264 100 V C 1.786 177.952 176.094 0.120 0.000 1.149 100 V CA 0.973 63.319 62.300 0.076 0.000 1.143 100 V CB -0.834 30.994 31.823 0.009 0.000 0.767 100 V HN 1.071 nan 8.190 nan 0.000 0.476 101 G N 0.603 109.473 108.800 0.116 0.000 2.160 101 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 101 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 101 G C 0.185 175.193 174.900 0.180 0.000 1.008 101 G CA 0.438 45.635 45.100 0.162 0.000 0.724 101 G HN 0.548 nan 8.290 nan 0.000 0.514 102 V N 1.367 121.366 119.914 0.141 0.000 2.607 102 V HA 0.545 4.665 4.120 0.000 0.000 0.289 102 V C 0.295 176.455 176.094 0.111 0.000 1.053 102 V CA -0.864 61.535 62.300 0.164 0.000 0.996 102 V CB 0.949 32.835 31.823 0.106 0.000 0.995 102 V HN 0.361 nan 8.190 nan 0.000 0.476 103 H N 7.351 126.489 119.070 0.113 0.000 2.623 103 H HA 0.352 4.908 4.556 0.000 0.000 0.299 103 H C 0.261 175.642 175.328 0.088 0.000 1.052 103 H CA -0.301 55.824 56.048 0.128 0.000 1.231 103 H CB 1.169 30.939 29.762 0.013 0.000 1.389 103 H HN 0.756 nan 8.280 nan 0.000 0.469 104 I N 1.190 121.837 120.570 0.128 0.000 2.882 104 I HA 0.323 4.493 4.170 0.000 0.000 0.286 104 I C -2.373 173.788 176.117 0.074 0.000 1.139 104 I CA -2.090 59.254 61.300 0.073 0.000 1.379 104 I CB 0.211 38.216 38.000 0.007 0.000 1.410 104 I HN 0.162 nan 8.210 nan 0.000 0.594 105 P HA 0.112 nan 4.420 nan 0.000 0.270 105 P C 0.041 177.358 177.300 0.029 0.000 1.223 105 P CA -0.299 62.835 63.100 0.057 0.000 0.785 105 P CB 0.529 32.266 31.700 0.062 0.000 0.923 106 K N 1.001 121.422 120.400 0.036 0.000 2.074 106 K HA -0.196 4.124 4.320 0.000 0.000 0.209 106 K C 1.522 178.140 176.600 0.029 0.000 1.048 106 K CA 1.560 57.840 56.287 -0.011 0.000 0.926 106 K CB -0.286 32.255 32.500 0.069 0.000 0.713 106 K HN 0.413 nan 8.250 nan 0.000 0.444 107 N N 0.561 119.351 118.700 0.149 0.000 2.244 107 N HA -0.108 4.632 4.740 0.000 0.000 0.183 107 N C 1.633 177.161 175.510 0.030 0.000 1.016 107 N CA 1.125 54.305 53.050 0.217 0.000 0.866 107 N CB -0.195 38.425 38.487 0.222 0.000 0.980 107 N HN 0.186 nan 8.380 nan 0.000 0.430 108 A N 0.392 123.210 122.820 -0.003 0.000 1.902 108 A HA -0.099 4.221 4.320 0.000 0.000 0.217 108 A C 2.376 179.933 177.584 -0.044 0.000 1.181 108 A CA 1.788 53.806 52.037 -0.032 0.000 0.623 108 A CB -0.986 18.000 19.000 -0.023 0.000 0.818 108 A HN 0.248 nan 8.150 nan 0.000 0.443 109 T N -1.187 113.319 114.554 -0.081 0.000 2.746 109 T HA -0.155 4.195 4.350 0.000 0.000 0.267 109 T C 1.701 176.320 174.700 -0.136 0.000 1.039 109 T CA 1.758 63.786 62.100 -0.121 0.000 1.142 109 T CB -0.461 68.289 68.868 -0.196 0.000 0.866 109 T HN 0.598 nan 8.240 nan 0.000 0.444 110 Y N 0.770 121.003 120.300 -0.112 0.000 2.145 110 Y HA -0.061 4.490 4.550 0.000 0.000 0.286 110 Y C 2.313 177.977 175.900 -0.394 0.000 1.145 110 Y CA 0.819 58.770 58.100 -0.247 0.000 1.148 110 Y CB -0.313 37.945 38.460 -0.337 0.000 0.981 110 Y HN 0.157 nan 8.280 nan 0.000 0.507 111 I N -0.322 120.054 120.570 -0.323 0.000 2.252 111 I HA -0.289 3.881 4.170 0.000 0.000 0.245 111 I C 2.329 178.430 176.117 -0.027 0.000 1.102 111 I CA 1.253 62.306 61.300 -0.413 0.000 1.385 111 I CB -0.363 37.372 38.000 -0.442 0.000 1.064 111 I HN 0.143 nan 8.210 nan 0.000 0.414 112 R N 0.707 121.291 120.500 0.140 0.000 2.091 112 R HA -0.163 4.177 4.340 0.000 0.000 0.238 112 R C 2.015 178.517 176.300 0.337 0.000 1.136 112 R CA 1.790 58.097 56.100 0.346 0.000 0.959 112 R CB -0.557 29.879 30.300 0.226 0.000 0.856 112 R HN 0.527 nan 8.270 nan 0.000 0.437 113 N N 0.358 119.191 118.700 0.223 0.000 2.188 113 N HA -0.106 4.634 4.740 0.000 0.000 0.184 113 N C 1.803 177.514 175.510 0.335 0.000 1.018 113 N CA 0.703 53.967 53.050 0.356 0.000 0.858 113 N CB -0.018 38.658 38.487 0.314 0.000 0.989 113 N HN 0.122 nan 8.380 nan 0.000 0.426 114 L N 0.607 121.892 121.223 0.104 0.000 2.093 114 L HA -0.118 4.222 4.340 0.000 0.000 0.208 114 L C 2.182 179.154 176.870 0.170 0.000 1.085 114 L CA 0.725 55.581 54.840 0.026 0.000 0.755 114 L CB -0.265 41.627 42.059 -0.277 0.000 0.904 114 L HN 0.044 nan 8.230 nan 0.000 0.435 115 V N -0.350 119.633 119.914 0.114 0.000 2.427 115 V HA -0.261 3.860 4.120 0.000 0.000 0.248 115 V C 2.313 178.543 176.094 0.228 0.000 1.051 115 V CA 1.317 63.631 62.300 0.025 0.000 1.048 115 V CB -0.319 31.276 31.823 -0.380 0.000 0.666 115 V HN 0.301 nan 8.190 nan 0.000 0.456 116 L N 1.387 122.916 121.223 0.510 0.000 2.056 116 L HA 0.022 4.362 4.340 0.000 0.000 0.207 116 L C 2.374 179.664 176.870 0.700 0.000 1.078 116 L CA 2.347 57.591 54.840 0.674 0.000 0.749 116 L CB -1.321 41.100 42.059 0.603 0.000 0.901 116 L HN 0.270 nan 8.230 nan 0.000 0.433 117 G N -1.117 108.082 108.800 0.665 0.000 2.418 117 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 117 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 117 G C 1.610 176.759 174.900 0.416 0.000 1.158 117 G CA 0.807 46.203 45.100 0.492 0.000 0.771 117 G HN 0.614 nan 8.290 nan 0.000 0.545 118 A N 0.323 123.359 122.820 0.360 0.000 1.933 118 A HA -0.105 4.215 4.320 0.000 0.000 0.218 118 A C 2.305 180.056 177.584 0.279 0.000 1.175 118 A CA 2.294 54.497 52.037 0.277 0.000 0.628 118 A CB -0.462 18.674 19.000 0.227 0.000 0.814 118 A HN 0.436 nan 8.150 nan 0.000 0.444 119 Q N -0.963 119.022 119.800 0.307 0.000 2.061 119 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 119 Q C 1.701 177.849 176.000 0.248 0.000 0.984 119 Q CA 2.239 58.205 55.803 0.271 0.000 0.846 119 Q CB -0.698 28.219 28.738 0.298 0.000 0.902 119 Q HN 0.688 nan 8.270 nan 0.000 0.421 120 Y N 0.107 120.504 120.300 0.163 0.000 2.165 120 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 120 Y C 2.003 177.905 175.900 0.003 0.000 1.155 120 Y CA 1.578 59.673 58.100 -0.008 0.000 1.164 120 Y CB -0.131 38.386 38.460 0.095 0.000 0.978 120 Y HN 0.122 nan 8.280 nan 0.000 0.513 121 L N -1.384 120.035 121.223 0.325 0.000 2.056 121 L HA -0.250 4.090 4.340 0.000 0.000 0.207 121 L C 2.556 179.563 176.870 0.228 0.000 1.078 121 L CA 1.661 56.674 54.840 0.289 0.000 0.749 121 L CB -0.916 41.308 42.059 0.276 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 H N 0.341 119.488 119.070 0.129 0.000 2.290 122 H HA -0.238 4.318 4.556 0.000 0.000 0.298 122 H C 1.873 177.262 175.328 0.101 0.000 1.087 122 H CA 2.247 58.346 56.048 0.086 0.000 1.291 122 H CB 0.114 29.912 29.762 0.060 0.000 1.369 122 H HN 0.304 nan 8.280 nan 0.000 0.492 123 D N -0.253 120.190 120.400 0.072 0.000 2.084 123 D HA -0.156 4.484 4.640 0.000 0.000 0.194 123 D C 2.130 178.513 176.300 0.139 0.000 0.990 123 D CA 1.130 55.160 54.000 0.051 0.000 0.826 123 D CB -0.291 40.525 40.800 0.026 0.000 0.971 123 D HN 0.455 nan 8.370 nan 0.000 0.453 124 H N 0.096 119.240 119.070 0.123 0.000 2.389 124 H HA 0.041 4.598 4.556 0.000 0.000 0.299 124 H C 2.353 177.675 175.328 -0.010 0.000 1.081 124 H CA 0.467 56.604 56.048 0.149 0.000 1.345 124 H CB -0.360 29.570 29.762 0.279 0.000 1.393 124 H HN 0.266 nan 8.280 nan 0.000 0.520 125 I N -0.353 120.251 120.570 0.057 0.000 2.179 125 I HA -0.220 3.950 4.170 0.000 0.000 0.242 125 I C 2.302 178.375 176.117 -0.074 0.000 1.088 125 I CA 0.779 62.015 61.300 -0.106 0.000 1.357 125 I CB -0.191 37.827 38.000 0.031 0.000 1.051 125 I HN 0.020 nan 8.210 nan 0.000 0.409 126 V N 0.429 120.284 119.914 -0.099 0.000 2.407 126 V HA -0.327 3.793 4.120 0.000 0.000 0.248 126 V C 2.485 178.560 176.094 -0.031 0.000 1.055 126 V CA 2.050 64.320 62.300 -0.050 0.000 1.049 126 V CB -0.983 30.779 31.823 -0.100 0.000 0.662 126 V HN 0.532 nan 8.190 nan 0.000 0.455 127 H N -0.633 118.427 119.070 -0.017 0.000 2.293 127 H HA -0.242 4.314 4.556 0.000 0.000 0.300 127 H C 2.316 177.637 175.328 -0.011 0.000 1.082 127 H CA 2.511 58.566 56.048 0.012 0.000 1.308 127 H CB -0.228 29.583 29.762 0.082 0.000 1.375 127 H HN 0.440 nan 8.280 nan 0.000 0.495 128 F N 0.541 120.362 119.950 -0.215 0.000 2.095 128 F HA -0.285 4.242 4.527 0.000 0.000 0.298 128 F C 1.971 177.496 175.800 -0.459 0.000 1.104 128 F CA 1.717 59.511 58.000 -0.343 0.000 1.232 128 F CB -0.483 38.175 39.000 -0.570 0.000 0.987 128 F HN 0.104 nan 8.300 nan 0.000 0.475 129 Y N -0.789 119.281 120.300 -0.385 0.000 2.176 129 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 129 Y C 2.529 178.173 175.900 -0.427 0.000 1.122 129 Y CA 2.136 59.932 58.100 -0.507 0.000 1.128 129 Y CB -0.961 37.052 38.460 -0.745 0.000 1.005 129 Y HN 0.125 nan 8.280 nan 0.000 0.509 130 H N -1.465 117.557 119.070 -0.081 0.000 2.547 130 H HA 0.141 4.697 4.556 0.000 0.000 0.272 130 H C 1.592 176.872 175.328 -0.080 0.000 0.971 130 H CA 0.725 56.691 56.048 -0.137 0.000 1.245 130 H CB 0.293 29.912 29.762 -0.239 0.000 1.440 130 H HN 0.209 nan 8.280 nan 0.000 0.540 131 L N -1.054 120.079 121.223 -0.150 0.000 2.445 131 L HA 0.044 4.384 4.340 0.000 0.000 0.207 131 L C 2.080 178.674 176.870 -0.460 0.000 1.053 131 L CA 0.452 55.110 54.840 -0.303 0.000 0.841 131 L CB -0.023 41.828 42.059 -0.347 0.000 1.074 131 L HN 0.287 nan 8.230 nan 0.000 0.479 132 H N 0.658 119.339 119.070 -0.648 0.000 2.399 132 H HA 0.194 4.750 4.556 0.000 0.000 0.300 132 H C 2.075 177.232 175.328 -0.285 0.000 1.048 132 H CA 0.942 56.692 56.048 -0.495 0.000 1.370 132 H CB 0.341 29.837 29.762 -0.443 0.000 1.428 132 H HN 0.179 nan 8.280 nan 0.000 0.534 133 A N 0.759 123.407 122.820 -0.286 0.000 2.019 133 A HA -0.065 4.255 4.320 0.000 0.000 0.219 133 A C 2.395 179.956 177.584 -0.039 0.000 1.164 133 A CA 0.917 52.779 52.037 -0.292 0.000 0.644 133 A CB -0.843 17.916 19.000 -0.401 0.000 0.805 133 A HN 0.417 nan 8.150 nan 0.000 0.449 134 L N -0.332 120.922 121.223 0.052 0.000 2.549 134 L HA -0.126 4.214 4.340 0.000 0.000 0.229 134 L C 1.105 178.102 176.870 0.212 0.000 1.158 134 L CA 0.581 55.529 54.840 0.180 0.000 0.842 134 L CB -0.424 41.798 42.059 0.270 0.000 0.952 134 L HN 0.270 nan 8.230 nan 0.000 0.452 135 D N -0.521 119.865 120.400 -0.023 0.000 2.347 135 D HA -0.073 4.567 4.640 0.000 0.000 0.215 135 D C 1.420 177.226 176.300 -0.824 0.000 0.976 135 D CA 1.235 55.035 54.000 -0.334 0.000 0.884 135 D CB 0.217 40.669 40.800 -0.581 0.000 0.915 135 D HN 0.321 nan 8.370 nan 0.000 0.526 136 F N -0.811 118.904 119.950 -0.391 0.000 2.834 136 F HA 0.162 4.689 4.527 0.000 0.000 0.332 136 F C 0.452 176.204 175.800 -0.080 0.000 1.056 136 F CA -0.192 57.469 58.000 -0.566 0.000 1.178 136 F CB 0.987 39.554 39.000 -0.723 0.000 1.037 136 F HN -0.339 nan 8.300 nan 0.000 0.580 137 V N 1.244 121.260 119.914 0.170 0.000 2.398 137 V HA 0.227 4.347 4.120 0.000 0.000 0.286 137 V C -0.748 175.163 176.094 -0.305 0.000 1.026 137 V CA -0.798 61.505 62.300 0.006 0.000 0.868 137 V CB 1.490 33.256 31.823 -0.095 0.000 0.982 137 V HN -0.036 nan 8.190 nan 0.000 0.443 138 D N 4.237 124.386 120.400 -0.420 0.000 2.441 138 D HA 0.192 4.832 4.640 0.000 0.000 0.221 138 D C 0.895 176.658 176.300 -0.894 0.000 1.156 138 D CA -0.055 53.312 54.000 -1.054 0.000 0.896 138 D CB 1.672 42.182 40.800 -0.483 0.000 1.028 138 D HN 0.240 nan 8.370 nan 0.000 0.509 139 V N 3.357 122.544 119.914 -1.212 0.000 2.407 139 V HA -0.248 3.872 4.120 0.000 0.000 0.248 139 V C 2.561 178.379 176.094 -0.460 0.000 1.055 139 V CA 2.385 64.250 62.300 -0.726 0.000 1.049 139 V CB -0.816 30.447 31.823 -0.934 0.000 0.662 139 V HN 0.727 nan 8.190 nan 0.000 0.455 140 T N -1.248 113.097 114.554 -0.347 0.000 2.915 140 T HA -0.051 4.299 4.350 0.000 0.000 0.269 140 T C 1.832 176.465 174.700 -0.112 0.000 1.071 140 T CA 1.187 63.213 62.100 -0.124 0.000 1.132 140 T CB -0.356 68.534 68.868 0.037 0.000 0.878 140 T HN 0.460 nan 8.240 nan 0.000 0.479 141 A N 1.439 124.167 122.820 -0.153 0.000 2.119 141 A HA 0.497 4.817 4.320 0.000 0.000 0.217 141 A C 2.698 180.227 177.584 -0.091 0.000 1.153 141 A CA 1.196 53.177 52.037 -0.093 0.000 0.692 141 A CB -1.111 17.840 19.000 -0.082 0.000 0.799 141 A HN 0.695 nan 8.150 nan 0.000 0.458 142 A N -0.524 122.216 122.820 -0.133 0.000 2.024 142 A HA -0.046 4.274 4.320 0.000 0.000 0.220 142 A C 1.811 179.351 177.584 -0.073 0.000 1.164 142 A CA 1.462 53.433 52.037 -0.110 0.000 0.643 142 A CB -0.388 18.523 19.000 -0.148 0.000 0.806 142 A HN 0.385 nan 8.150 nan 0.000 0.451 143 L N -0.405 120.780 121.223 -0.064 0.000 2.362 143 L HA -0.077 4.263 4.340 0.000 0.000 0.219 143 L C 1.866 178.722 176.870 -0.024 0.000 1.134 143 L CA 2.038 56.857 54.840 -0.035 0.000 0.807 143 L CB -0.598 41.448 42.059 -0.021 0.000 0.927 143 L HN 0.569 nan 8.230 nan 0.000 0.447 144 K N -1.256 119.128 120.400 -0.026 0.000 2.374 144 K HA 0.368 4.688 4.320 0.000 0.000 0.196 144 K C 0.822 177.412 176.600 -0.016 0.000 1.023 144 K CA 0.244 56.522 56.287 -0.015 0.000 1.103 144 K CB -0.042 32.452 32.500 -0.010 0.000 0.848 144 K HN 0.077 nan 8.250 nan 0.000 0.528 145 A N 1.837 124.642 122.820 -0.024 0.000 2.366 145 A HA 0.094 4.414 4.320 0.000 0.000 0.249 145 A C -0.449 177.125 177.584 -0.017 0.000 1.084 145 A CA -0.328 51.695 52.037 -0.023 0.000 0.794 145 A CB 0.206 19.186 19.000 -0.033 0.000 1.034 145 A HN 0.288 nan 8.150 nan 0.000 0.491 146 D N 1.547 121.938 120.400 -0.014 0.000 2.339 146 D HA 0.267 4.907 4.640 0.000 0.000 0.241 146 D C -1.556 174.737 176.300 -0.013 0.000 1.183 146 D CA -2.040 51.953 54.000 -0.011 0.000 0.859 146 D CB 1.120 41.916 40.800 -0.008 0.000 1.067 146 D HN 0.147 nan 8.370 nan 0.000 0.484 147 P HA -0.084 nan 4.420 nan 0.000 0.221 147 P C 1.015 178.309 177.300 -0.010 0.000 1.150 147 P CA 0.683 63.775 63.100 -0.014 0.000 0.800 147 P CB 0.253 31.946 31.700 -0.011 0.000 0.787 148 A N 1.020 123.836 122.820 -0.007 0.000 1.898 148 A HA -0.173 4.147 4.320 0.000 0.000 0.216 148 A C 2.417 179.998 177.584 -0.005 0.000 1.181 148 A CA 1.785 53.819 52.037 -0.004 0.000 0.620 148 A CB -1.177 17.821 19.000 -0.003 0.000 0.819 148 A HN 0.147 nan 8.150 nan 0.000 0.442 149 K N -0.195 120.202 120.400 -0.006 0.000 2.057 149 K HA -0.061 4.259 4.320 0.000 0.000 0.206 149 K C 2.132 178.727 176.600 -0.008 0.000 1.050 149 K CA 1.221 57.504 56.287 -0.007 0.000 0.935 149 K CB -0.342 32.154 32.500 -0.007 0.000 0.715 149 K HN 0.326 nan 8.250 nan 0.000 0.439 150 A N 1.216 124.028 122.820 -0.013 0.000 1.902 150 A HA -0.101 4.219 4.320 0.000 0.000 0.217 150 A C 2.348 179.924 177.584 -0.013 0.000 1.181 150 A CA 1.867 53.893 52.037 -0.018 0.000 0.623 150 A CB -0.792 18.190 19.000 -0.030 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.257 122.558 122.820 -0.008 0.000 1.933 151 A HA -0.161 4.159 4.320 0.000 0.000 0.218 151 A C 2.123 179.710 177.584 0.005 0.000 1.175 151 A CA 1.725 53.763 52.037 0.001 0.000 0.628 151 A CB -0.391 18.610 19.000 0.003 0.000 0.814 151 A HN 0.493 nan 8.150 nan 0.000 0.444 152 K N -0.371 120.030 120.400 0.001 0.000 2.057 152 K HA -0.073 4.247 4.320 0.000 0.000 0.207 152 K C 1.964 178.566 176.600 0.002 0.000 1.049 152 K CA 1.401 57.688 56.287 0.001 0.000 0.931 152 K CB -0.463 32.036 32.500 -0.001 0.000 0.714 152 K HN 0.355 nan 8.250 nan 0.000 0.440 153 V N 1.559 121.474 119.914 0.001 0.000 2.295 153 V HA -0.248 3.872 4.120 0.000 0.000 0.246 153 V C 2.462 178.563 176.094 0.012 0.000 1.049 153 V CA 2.041 64.343 62.300 0.003 0.000 1.024 153 V CB -0.735 31.088 31.823 0.000 0.000 0.648 153 V HN 0.329 nan 8.190 nan 0.000 0.447 154 A N -0.456 122.376 122.820 0.019 0.000 1.933 154 A HA -0.201 4.119 4.320 0.000 0.000 0.218 154 A C 2.414 180.022 177.584 0.040 0.000 1.175 154 A CA 2.250 54.315 52.037 0.047 0.000 0.628 154 A CB -0.602 18.433 19.000 0.059 0.000 0.814 154 A HN 0.519 nan 8.150 nan 0.000 0.444 155 S N 0.017 115.730 115.700 0.023 0.000 2.489 155 S HA -0.072 4.398 4.470 0.000 0.000 0.228 155 S C 2.111 176.713 174.600 0.003 0.000 0.995 155 S CA 1.174 59.381 58.200 0.012 0.000 0.934 155 S CB -0.206 62.999 63.200 0.008 0.000 0.771 155 S HN 0.882 nan 8.310 nan 0.000 0.522 156 S N 1.929 117.631 115.700 0.003 0.000 2.496 156 S HA 0.083 4.553 4.470 0.000 0.000 0.224 156 S C 1.617 176.212 174.600 -0.008 0.000 0.996 156 S CA 0.258 58.456 58.200 -0.004 0.000 0.927 156 S CB -0.634 62.564 63.200 -0.004 0.000 0.774 156 S HN 0.725 nan 8.310 nan 0.000 0.524 157 I N -1.507 119.061 120.570 -0.003 0.000 3.968 157 I HA 0.428 4.598 4.170 0.000 0.000 0.328 157 I C 0.447 176.550 176.117 -0.024 0.000 1.290 157 I CA -0.404 60.889 61.300 -0.012 0.000 1.163 157 I CB 0.356 38.356 38.000 -0.001 0.000 1.024 157 I HN 0.249 nan 8.210 nan 0.000 0.413 158 S N 1.258 116.945 115.700 -0.021 0.000 2.549 158 S HA 0.541 5.011 4.470 0.000 0.000 0.280 158 S C -2.131 172.448 174.600 -0.035 0.000 1.109 158 S CA -1.160 57.017 58.200 -0.039 0.000 0.905 158 S CB 1.799 64.972 63.200 -0.045 0.000 1.081 158 S HN -0.055 nan 8.310 nan 0.000 0.477 159 P HA -0.029 nan 4.420 nan 0.000 0.226 159 P C 0.180 177.460 177.300 -0.032 0.000 1.153 159 P CA 0.321 63.400 63.100 -0.035 0.000 0.777 159 P CB -0.025 31.651 31.700 -0.040 0.000 0.794 160 R N 1.780 122.256 120.500 -0.041 0.000 2.370 160 R HA 0.068 4.408 4.340 0.000 0.000 0.309 160 R C 0.127 176.420 176.300 -0.011 0.000 1.059 160 R CA -0.174 55.907 56.100 -0.032 0.000 0.981 160 R CB 0.255 30.524 30.300 -0.053 0.000 0.972 160 R HN -0.091 nan 8.270 nan 0.000 0.437 161 K N 3.430 123.827 120.400 -0.005 0.000 2.339 161 K HA 0.118 4.438 4.320 0.000 0.000 0.286 161 K C -0.479 176.131 176.600 0.016 0.000 1.050 161 K CA 0.040 56.329 56.287 0.004 0.000 0.956 161 K CB 1.473 33.973 32.500 -0.000 0.000 0.990 161 K HN 0.501 nan 8.250 nan 0.000 0.475 162 T N 1.995 116.564 114.554 0.025 0.000 2.824 162 T HA 0.308 4.658 4.350 0.000 0.000 0.282 162 T C 0.134 174.847 174.700 0.023 0.000 0.993 162 T CA -0.685 61.438 62.100 0.037 0.000 0.967 162 T CB 1.411 70.316 68.868 0.062 0.000 0.960 162 T HN 0.639 nan 8.240 nan 0.000 0.441 163 T N -0.232 114.333 114.554 0.019 0.000 2.948 163 T HA 0.697 5.047 4.350 0.000 0.000 0.285 163 T C 1.715 176.420 174.700 0.009 0.000 1.019 163 T CA -0.384 61.723 62.100 0.011 0.000 1.013 163 T CB 1.284 70.157 68.868 0.009 0.000 1.117 163 T HN 0.450 nan 8.240 nan 0.000 0.533 164 A N 0.802 123.625 122.820 0.005 0.000 1.908 164 A HA 0.141 4.461 4.320 0.000 0.000 0.218 164 A C 2.587 180.173 177.584 0.003 0.000 1.181 164 A CA 2.040 54.078 52.037 0.001 0.000 0.627 164 A CB -1.574 17.426 19.000 0.000 0.000 0.818 164 A HN 1.276 nan 8.150 nan 0.000 0.445 165 A N -0.147 122.676 122.820 0.005 0.000 1.933 165 A HA -0.171 4.149 4.320 0.000 0.000 0.218 165 A C 1.773 179.362 177.584 0.008 0.000 1.175 165 A CA 1.788 53.828 52.037 0.006 0.000 0.628 165 A CB -0.563 18.441 19.000 0.006 0.000 0.814 165 A HN 0.475 nan 8.150 nan 0.000 0.444 166 D N 0.155 120.562 120.400 0.012 0.000 2.116 166 D HA -0.146 4.494 4.640 0.000 0.000 0.193 166 D C 1.877 178.186 176.300 0.014 0.000 0.998 166 D CA 1.288 55.298 54.000 0.018 0.000 0.836 166 D CB -0.283 40.534 40.800 0.028 0.000 0.951 166 D HN 0.465 nan 8.370 nan 0.000 0.449 167 L N 0.262 121.488 121.223 0.006 0.000 2.270 167 L HA -0.027 4.313 4.340 0.000 0.000 0.210 167 L C 2.409 179.274 176.870 -0.009 0.000 1.104 167 L CA 0.489 55.325 54.840 -0.007 0.000 0.804 167 L CB -0.168 41.879 42.059 -0.019 0.000 0.937 167 L HN -0.032 nan 8.230 nan 0.000 0.450 168 K N 0.926 121.324 120.400 -0.003 0.000 2.097 168 K HA -0.176 4.144 4.320 0.000 0.000 0.206 168 K C 2.133 178.735 176.600 0.002 0.000 1.049 168 K CA 1.267 57.553 56.287 -0.002 0.000 0.933 168 K CB -0.029 32.471 32.500 0.001 0.000 0.717 168 K HN 0.238 nan 8.250 nan 0.000 0.442 169 A N 0.671 123.494 122.820 0.006 0.000 1.908 169 A HA -0.130 4.190 4.320 0.000 0.000 0.218 169 A C 2.222 179.812 177.584 0.009 0.000 1.181 169 A CA 1.767 53.810 52.037 0.010 0.000 0.627 169 A CB -0.673 18.334 19.000 0.013 0.000 0.818 169 A HN 0.180 nan 8.150 nan 0.000 0.445 170 V N -0.297 119.620 119.914 0.005 0.000 2.295 170 V HA -0.305 3.815 4.120 0.000 0.000 0.246 170 V C 2.692 178.781 176.094 -0.008 0.000 1.049 170 V CA 2.272 64.571 62.300 -0.001 0.000 1.024 170 V CB -0.797 31.021 31.823 -0.009 0.000 0.648 170 V HN 0.722 nan 8.190 nan 0.000 0.447 171 Q N -0.418 119.375 119.800 -0.012 0.000 2.096 171 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 171 Q C 1.992 177.996 176.000 0.005 0.000 0.982 171 Q CA 2.041 57.837 55.803 -0.013 0.000 0.850 171 Q CB -0.101 28.628 28.738 -0.016 0.000 0.901 171 Q HN 0.632 nan 8.270 nan 0.000 0.422 172 D N -0.038 120.369 120.400 0.011 0.000 2.144 172 D HA -0.145 4.495 4.640 0.000 0.000 0.199 172 D C 1.718 178.040 176.300 0.037 0.000 0.984 172 D CA 1.084 55.097 54.000 0.022 0.000 0.834 172 D CB -0.049 40.763 40.800 0.019 0.000 0.955 172 D HN 0.066 nan 8.370 nan 0.000 0.465 173 K N 0.679 121.100 120.400 0.035 0.000 2.057 173 K HA -0.009 4.311 4.320 0.000 0.000 0.206 173 K C 2.051 178.701 176.600 0.083 0.000 1.050 173 K CA 0.545 56.864 56.287 0.052 0.000 0.935 173 K CB -0.407 32.112 32.500 0.032 0.000 0.715 173 K HN 0.070 nan 8.250 nan 0.000 0.439 174 L N 0.583 121.836 121.223 0.051 0.000 2.093 174 L HA -0.158 4.182 4.340 0.000 0.000 0.208 174 L C 2.339 179.287 176.870 0.131 0.000 1.085 174 L CA 1.529 56.413 54.840 0.074 0.000 0.755 174 L CB -0.356 41.697 42.059 -0.009 0.000 0.904 174 L HN 0.316 nan 8.230 nan 0.000 0.435 175 K N -0.755 119.691 120.400 0.076 0.000 2.032 175 K HA -0.195 4.125 4.320 0.000 0.000 0.209 175 K C 1.856 178.509 176.600 0.090 0.000 1.048 175 K CA 2.090 58.418 56.287 0.068 0.000 0.927 175 K CB -0.011 32.512 32.500 0.038 0.000 0.712 175 K HN 0.271 nan 8.250 nan 0.000 0.441 176 T N 0.791 115.405 114.554 0.100 0.000 2.746 176 T HA -0.163 4.187 4.350 0.000 0.000 0.267 176 T C 1.404 176.183 174.700 0.133 0.000 1.039 176 T CA 1.461 63.619 62.100 0.097 0.000 1.142 176 T CB -0.372 68.552 68.868 0.093 0.000 0.866 176 T HN 0.278 nan 8.240 nan 0.000 0.444 177 F N 1.643 121.615 119.950 0.037 0.000 2.046 177 F HA -0.176 4.351 4.527 0.000 0.000 0.297 177 F C 2.312 178.146 175.800 0.058 0.000 1.123 177 F CA 1.206 59.239 58.000 0.056 0.000 1.199 177 F CB -0.480 38.570 39.000 0.083 0.000 0.972 177 F HN -0.106 nan 8.300 nan 0.000 0.474 178 V N 0.396 120.415 119.914 0.175 0.000 2.343 178 V HA -0.291 3.829 4.120 0.000 0.000 0.247 178 V C 2.032 178.112 176.094 -0.023 0.000 1.051 178 V CA 2.296 64.631 62.300 0.059 0.000 1.036 178 V CB -0.711 31.180 31.823 0.115 0.000 0.654 178 V HN 0.368 nan 8.190 nan 0.000 0.451 179 E N 0.230 120.430 120.200 0.000 0.000 2.338 179 E HA -0.152 4.198 4.350 0.000 0.000 0.197 179 E C 2.136 178.711 176.600 -0.043 0.000 1.007 179 E CA 1.345 57.737 56.400 -0.013 0.000 0.849 179 E CB -0.200 29.503 29.700 0.005 0.000 0.774 179 E HN 0.825 nan 8.360 nan 0.000 0.506 180 T N -2.912 111.591 114.554 -0.085 0.000 3.072 180 T HA 0.057 4.407 4.350 0.000 0.000 0.266 180 T C 1.720 176.351 174.700 -0.116 0.000 1.127 180 T CA 0.670 62.708 62.100 -0.103 0.000 1.107 180 T CB 0.087 68.867 68.868 -0.146 0.000 0.910 180 T HN 0.284 nan 8.240 nan 0.000 0.513 181 G N 1.056 109.781 108.800 -0.125 0.000 2.205 181 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 181 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 181 G C 0.070 174.889 174.900 -0.136 0.000 0.980 181 G CA 0.192 45.232 45.100 -0.100 0.000 0.632 181 G HN 0.656 nan 8.290 nan 0.000 0.533 182 Q N 0.484 120.145 119.800 -0.231 0.000 2.569 182 Q HA 0.492 4.832 4.340 0.000 0.000 0.226 182 Q C 0.977 176.731 176.000 -0.411 0.000 1.136 182 Q CA -0.740 54.913 55.803 -0.251 0.000 0.947 182 Q CB 0.637 29.241 28.738 -0.223 0.000 1.218 182 Q HN 0.203 nan 8.270 nan 0.000 0.547 183 L N 1.054 122.168 121.223 -0.181 0.000 2.552 183 L HA 0.047 4.387 4.340 0.000 0.000 0.227 183 L C 1.418 178.396 176.870 0.181 0.000 1.146 183 L CA 1.358 56.204 54.840 0.010 0.000 0.858 183 L CB -1.772 40.380 42.059 0.155 0.000 0.969 183 L HN 0.838 nan 8.230 nan 0.000 0.451 184 G N 1.266 110.098 108.800 0.053 0.000 2.622 184 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 184 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 184 G C -1.272 173.605 174.900 -0.039 0.000 1.226 184 G CA 0.369 45.511 45.100 0.070 0.000 0.997 184 G HN 0.255 nan 8.290 nan 0.000 0.551 185 P HA 0.161 nan 4.420 nan 0.000 0.234 185 P C 1.111 178.159 177.300 -0.421 0.000 1.167 185 P CA 1.044 63.926 63.100 -0.362 0.000 0.763 185 P CB -0.174 31.221 31.700 -0.508 0.000 0.835 186 F N -1.259 118.758 119.950 0.113 0.000 2.727 186 F HA 0.158 4.685 4.527 0.000 0.000 0.302 186 F C 1.043 176.823 175.800 -0.035 0.000 1.097 186 F CA -0.277 57.759 58.000 0.059 0.000 1.330 186 F CB -1.404 37.706 39.000 0.184 0.000 1.084 186 F HN -0.312 nan 8.300 nan 0.000 0.578 187 T N 1.752 116.348 114.554 0.070 0.000 2.871 187 T HA -0.051 4.299 4.350 0.000 0.000 0.296 187 T C 0.753 175.431 174.700 -0.036 0.000 0.998 187 T CA 0.406 62.515 62.100 0.016 0.000 1.162 187 T CB -0.350 68.517 68.868 -0.002 0.000 0.947 187 T HN 0.484 nan 8.240 nan 0.000 0.536 188 N N -0.297 118.376 118.700 -0.044 0.000 2.741 188 N HA -0.203 4.537 4.740 0.000 0.000 0.251 188 N C 0.207 175.637 175.510 -0.133 0.000 1.112 188 N CA 0.003 53.021 53.050 -0.053 0.000 0.750 188 N CB -0.866 37.612 38.487 -0.014 0.000 1.119 188 N HN 0.849 nan 8.380 nan 0.000 0.561 189 A N -0.100 122.552 122.820 -0.280 0.000 2.520 189 A HA 0.029 4.349 4.320 0.000 0.000 0.235 189 A C 0.913 178.230 177.584 -0.445 0.000 1.065 189 A CA 0.233 51.923 52.037 -0.578 0.000 0.764 189 A CB 0.058 18.252 19.000 -1.342 0.000 1.002 189 A HN 0.440 nan 8.150 nan 0.000 0.502 190 Y N 0.849 120.916 120.300 -0.388 0.000 2.403 190 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 190 Y C 1.664 177.437 175.900 -0.211 0.000 1.143 190 Y CA 1.311 59.321 58.100 -0.149 0.000 1.257 190 Y CB -0.282 38.190 38.460 0.021 0.000 0.984 190 Y HN 0.881 nan 8.280 nan 0.000 0.550 191 F N -0.999 118.811 119.950 -0.233 0.000 2.743 191 F HA 0.181 4.708 4.527 0.000 0.000 0.297 191 F C 0.396 176.078 175.800 -0.198 0.000 1.131 191 F CA -0.470 57.203 58.000 -0.546 0.000 1.426 191 F CB -1.111 37.258 39.000 -1.051 0.000 1.116 191 F HN -0.264 nan 8.300 nan 0.000 0.583 192 L N 2.072 123.187 121.223 -0.179 0.000 2.499 192 L HA 0.285 4.625 4.340 0.000 0.000 0.273 192 L C 1.491 178.382 176.870 0.035 0.000 1.195 192 L CA 0.874 55.707 54.840 -0.011 0.000 0.882 192 L CB 0.022 42.035 42.059 -0.077 0.000 1.133 192 L HN 0.639 nan 8.230 nan 0.000 0.483 193 G N 1.889 110.724 108.800 0.059 0.000 2.199 193 G HA2 -0.060 3.900 3.960 0.000 0.000 0.254 193 G HA3 -0.060 3.900 3.960 0.000 0.000 0.254 193 G C 0.564 175.502 174.900 0.062 0.000 0.982 193 G CA -0.024 45.104 45.100 0.048 0.000 0.632 193 G HN 1.530 nan 8.290 nan 0.000 0.529 194 G N -1.057 107.796 108.800 0.088 0.000 2.692 194 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 194 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 194 G C -0.860 174.145 174.900 0.174 0.000 1.243 194 G CA 0.457 45.627 45.100 0.117 0.000 0.782 194 G HN 2.148 nan 8.290 nan 0.000 0.625 195 H N 3.036 122.183 119.070 0.128 0.000 3.087 195 H HA 0.444 5.001 4.556 0.000 0.000 0.348 195 H C -1.945 173.539 175.328 0.261 0.000 1.092 195 H CA -0.887 55.275 56.048 0.189 0.000 1.285 195 H CB 2.392 32.308 29.762 0.257 0.000 1.875 195 H HN 0.304 nan 8.280 nan 0.000 0.512 196 P HA -0.026 nan 4.420 nan 0.000 0.222 196 P C 0.813 178.431 177.300 0.529 0.000 1.147 196 P CA 1.189 64.486 63.100 0.328 0.000 0.790 196 P CB 0.138 31.932 31.700 0.156 0.000 0.780 197 A N -2.096 121.157 122.820 0.721 0.000 2.275 197 A HA 0.091 4.411 4.320 0.000 0.000 0.212 197 A C 0.157 177.709 177.584 -0.054 0.000 1.201 197 A CA -0.155 52.086 52.037 0.340 0.000 0.843 197 A CB -0.811 18.341 19.000 0.253 0.000 0.873 197 A HN 0.073 nan 8.150 nan 0.000 0.492 198 Y N -0.679 119.713 120.300 0.154 0.000 2.341 198 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 198 Y C 0.507 176.570 175.900 0.271 0.000 0.997 198 Y CA -0.155 58.025 58.100 0.133 0.000 1.149 198 Y CB 0.716 39.265 38.460 0.149 0.000 1.171 198 Y HN 0.301 nan 8.280 nan 0.000 0.494 199 Y N 0.859 121.286 120.300 0.211 0.000 2.444 199 Y HA 0.203 4.754 4.550 0.000 0.000 0.252 199 Y C 0.259 176.140 175.900 -0.031 0.000 1.091 199 Y CA -0.778 57.306 58.100 -0.027 0.000 1.276 199 Y CB -0.011 38.218 38.460 -0.385 0.000 1.170 199 Y HN 0.366 nan 8.280 nan 0.000 0.517 200 L N 2.321 123.662 121.223 0.197 0.000 2.461 200 L HA 0.094 4.435 4.340 0.000 0.000 0.272 200 L C 0.436 177.356 176.870 0.084 0.000 1.197 200 L CA -0.359 54.553 54.840 0.120 0.000 0.836 200 L CB -0.034 42.109 42.059 0.140 0.000 1.105 200 L HN 0.237 nan 8.230 nan 0.000 0.477 201 D N 2.846 123.273 120.400 0.045 0.000 2.377 201 D HA 0.186 4.826 4.640 0.000 0.000 0.245 201 D C -2.126 174.180 176.300 0.009 0.000 1.196 201 D CA -1.762 52.254 54.000 0.026 0.000 0.962 201 D CB 0.105 40.913 40.800 0.013 0.000 1.127 201 D HN 0.243 nan 8.370 nan 0.000 0.471 202 P HA -0.128 nan 4.420 nan 0.000 0.216 202 P C 0.838 178.120 177.300 -0.031 0.000 1.150 202 P CA 1.411 64.498 63.100 -0.022 0.000 0.837 202 P CB 0.191 31.881 31.700 -0.018 0.000 0.786 203 E N -1.382 118.805 120.200 -0.021 0.000 2.072 203 E HA -0.094 4.256 4.350 0.000 0.000 0.190 203 E C 1.970 178.551 176.600 -0.031 0.000 0.982 203 E CA 1.425 57.809 56.400 -0.026 0.000 0.803 203 E CB -1.351 28.338 29.700 -0.017 0.000 0.755 203 E HN 0.189 nan 8.360 nan 0.000 0.453 204 T N 0.465 115.011 114.554 -0.014 0.000 2.821 204 T HA -0.104 4.246 4.350 0.000 0.000 0.267 204 T C 1.475 176.164 174.700 -0.019 0.000 1.046 204 T CA 1.370 63.467 62.100 -0.006 0.000 1.139 204 T CB -0.390 68.491 68.868 0.021 0.000 0.871 204 T HN 0.202 nan 8.240 nan 0.000 0.454 205 N N 0.790 119.471 118.700 -0.031 0.000 2.120 205 N HA -0.060 4.680 4.740 0.000 0.000 0.188 205 N C 1.683 177.130 175.510 -0.105 0.000 1.024 205 N CA 0.690 53.695 53.050 -0.075 0.000 0.852 205 N CB -0.226 38.195 38.487 -0.110 0.000 1.003 205 N HN 0.145 nan 8.380 nan 0.000 0.424 206 L N 1.073 122.239 121.223 -0.094 0.000 2.056 206 L HA 0.007 4.348 4.340 0.000 0.000 0.207 206 L C 1.687 178.478 176.870 -0.132 0.000 1.078 206 L CA 1.344 56.121 54.840 -0.105 0.000 0.749 206 L CB -0.372 41.639 42.059 -0.079 0.000 0.901 206 L HN 0.190 nan 8.230 nan 0.000 0.433 207 I N -0.213 120.271 120.570 -0.144 0.000 2.208 207 I HA -0.305 3.865 4.170 0.000 0.000 0.245 207 I C 2.596 178.513 176.117 -0.333 0.000 1.097 207 I CA 1.281 62.413 61.300 -0.280 0.000 1.363 207 I CB -0.709 37.180 38.000 -0.186 0.000 1.051 207 I HN 0.361 nan 8.210 nan 0.000 0.413 208 A N 0.243 123.008 122.820 -0.093 0.000 1.902 208 A HA -0.187 4.133 4.320 0.000 0.000 0.217 208 A C 2.388 180.030 177.584 0.096 0.000 1.181 208 A CA 2.368 54.452 52.037 0.079 0.000 0.623 208 A CB -1.049 18.001 19.000 0.083 0.000 0.818 208 A HN 0.390 nan 8.150 nan 0.000 0.443 209 T N 0.315 114.846 114.554 -0.039 0.000 2.777 209 T HA 0.003 4.353 4.350 0.000 0.000 0.266 209 T C 2.250 176.966 174.700 0.026 0.000 1.040 209 T CA 1.485 63.550 62.100 -0.057 0.000 1.141 209 T CB -0.475 68.286 68.868 -0.178 0.000 0.868 209 T HN 0.597 nan 8.240 nan 0.000 0.444 210 A N 1.648 124.441 122.820 -0.046 0.000 1.892 210 A HA -0.224 4.096 4.320 0.000 0.000 0.218 210 A C 2.080 179.745 177.584 0.135 0.000 1.188 210 A CA 1.775 53.810 52.037 -0.004 0.000 0.631 210 A CB -0.828 18.115 19.000 -0.096 0.000 0.822 210 A HN 0.519 nan 8.150 nan 0.000 0.447 211 H N -2.784 116.335 119.070 0.083 0.000 2.470 211 H HA -0.034 4.522 4.556 0.000 0.000 0.289 211 H C 1.770 176.982 175.328 -0.193 0.000 1.033 211 H CA 0.983 57.027 56.048 -0.007 0.000 1.331 211 H CB -0.744 29.048 29.762 0.050 0.000 1.414 211 H HN 0.741 nan 8.280 nan 0.000 0.545 212 Y N 0.869 121.160 120.300 -0.014 0.000 2.097 212 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 212 Y C 2.019 177.981 175.900 0.104 0.000 1.152 212 Y CA 1.090 59.212 58.100 0.036 0.000 1.136 212 Y CB -0.271 38.300 38.460 0.186 0.000 0.975 212 Y HN 0.028 nan 8.280 nan 0.000 0.498 213 L N 1.002 122.431 121.223 0.344 0.000 2.046 213 L HA -0.200 4.140 4.340 0.000 0.000 0.208 213 L C 2.481 179.385 176.870 0.057 0.000 1.077 213 L CA 2.073 57.030 54.840 0.196 0.000 0.747 213 L CB -1.436 40.714 42.059 0.152 0.000 0.896 213 L HN 0.416 nan 8.230 nan 0.000 0.432 214 E N -0.647 119.592 120.200 0.066 0.000 2.085 214 E HA -0.240 4.110 4.350 0.000 0.000 0.194 214 E C 2.157 178.668 176.600 -0.148 0.000 0.994 214 E CA 1.226 57.636 56.400 0.017 0.000 0.801 214 E CB 0.019 29.810 29.700 0.152 0.000 0.743 214 E HN 0.454 nan 8.360 nan 0.000 0.453 215 A N 0.834 123.526 122.820 -0.213 0.000 1.972 215 A HA -0.153 4.167 4.320 0.000 0.000 0.219 215 A C 2.150 179.643 177.584 -0.152 0.000 1.169 215 A CA 0.986 52.790 52.037 -0.388 0.000 0.635 215 A CB -0.583 18.139 19.000 -0.464 0.000 0.810 215 A HN 0.310 nan 8.150 nan 0.000 0.446 216 L N -1.239 119.920 121.223 -0.106 0.000 2.079 216 L HA -0.206 4.134 4.340 0.000 0.000 0.210 216 L C 2.865 179.633 176.870 -0.171 0.000 1.081 216 L CA 1.551 56.250 54.840 -0.235 0.000 0.752 216 L CB -0.381 41.519 42.059 -0.267 0.000 0.896 216 L HN 0.375 nan 8.230 nan 0.000 0.433 217 R N -0.686 119.724 120.500 -0.150 0.000 2.140 217 R HA -0.050 4.290 4.340 0.000 0.000 0.213 217 R C 2.194 178.390 176.300 -0.174 0.000 1.059 217 R CA 0.597 56.617 56.100 -0.134 0.000 1.000 217 R CB -0.254 29.986 30.300 -0.100 0.000 0.910 217 R HN 0.195 nan 8.270 nan 0.000 0.455 218 L N 1.994 123.045 121.223 -0.287 0.000 2.131 218 L HA -0.221 4.119 4.340 0.000 0.000 0.210 218 L C 2.195 178.917 176.870 -0.247 0.000 1.092 218 L CA 1.711 56.332 54.840 -0.366 0.000 0.759 218 L CB -0.202 41.361 42.059 -0.828 0.000 0.903 218 L HN 0.108 nan 8.230 nan 0.000 0.435 219 Q N -1.320 118.364 119.800 -0.193 0.000 2.224 219 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 219 Q C 1.824 177.869 176.000 0.074 0.000 0.970 219 Q CA 1.989 57.786 55.803 -0.011 0.000 0.865 219 Q CB -1.314 27.410 28.738 -0.024 0.000 0.922 219 Q HN 0.342 nan 8.270 nan 0.000 0.445 220 V N 1.068 120.967 119.914 -0.025 0.000 2.332 220 V HA -0.298 3.822 4.120 0.000 0.000 0.248 220 V C 2.173 178.233 176.094 -0.058 0.000 1.055 220 V CA 2.341 64.616 62.300 -0.041 0.000 1.038 220 V CB -0.543 31.242 31.823 -0.063 0.000 0.651 220 V HN 0.415 nan 8.190 nan 0.000 0.450 221 K N 0.008 120.364 120.400 -0.072 0.000 2.057 221 K HA -0.042 4.278 4.320 0.000 0.000 0.206 221 K C 2.326 178.879 176.600 -0.077 0.000 1.050 221 K CA 1.296 57.532 56.287 -0.085 0.000 0.935 221 K CB -0.409 32.030 32.500 -0.100 0.000 0.715 221 K HN 0.465 nan 8.250 nan 0.000 0.439 222 A N 1.476 124.279 122.820 -0.028 0.000 1.902 222 A HA -0.144 4.176 4.320 0.000 0.000 0.217 222 A C 2.334 179.915 177.584 -0.006 0.000 1.181 222 A CA 1.960 54.014 52.037 0.029 0.000 0.623 222 A CB -0.649 18.435 19.000 0.141 0.000 0.818 222 A HN 0.338 nan 8.150 nan 0.000 0.443 223 A N -0.567 122.206 122.820 -0.078 0.000 1.929 223 A HA -0.072 4.248 4.320 0.000 0.000 0.216 223 A C 2.205 179.687 177.584 -0.169 0.000 1.176 223 A CA 1.435 53.306 52.037 -0.276 0.000 0.628 223 A CB -0.456 18.272 19.000 -0.452 0.000 0.816 223 A HN 0.545 nan 8.150 nan 0.000 0.444 224 R N -0.099 120.324 120.500 -0.128 0.000 2.127 224 R HA -0.130 4.210 4.340 0.000 0.000 0.238 224 R C 2.174 178.395 176.300 -0.132 0.000 1.134 224 R CA 1.400 57.431 56.100 -0.116 0.000 0.975 224 R CB -0.399 29.842 30.300 -0.098 0.000 0.865 224 R HN 0.427 nan 8.270 nan 0.000 0.447 225 A N 0.876 123.605 122.820 -0.152 0.000 1.940 225 A HA -0.201 4.119 4.320 0.000 0.000 0.219 225 A C 2.167 179.696 177.584 -0.091 0.000 1.176 225 A CA 1.745 53.661 52.037 -0.202 0.000 0.631 225 A CB -0.435 18.357 19.000 -0.347 0.000 0.814 225 A HN 0.390 nan 8.150 nan 0.000 0.446 226 M N -0.793 118.752 119.600 -0.091 0.000 2.229 226 M HA -0.097 4.383 4.480 0.000 0.000 0.264 226 M C 2.373 178.555 176.300 -0.197 0.000 1.063 226 M CA 1.294 56.517 55.300 -0.128 0.000 1.114 226 M CB -0.276 32.252 32.600 -0.120 0.000 1.387 226 M HN 0.467 nan 8.290 nan 0.000 0.420 227 A N -0.323 122.407 122.820 -0.150 0.000 2.067 227 A HA -0.004 4.316 4.320 0.000 0.000 0.217 227 A C 2.183 179.693 177.584 -0.124 0.000 1.156 227 A CA 0.724 52.688 52.037 -0.122 0.000 0.683 227 A CB -0.695 18.256 19.000 -0.083 0.000 0.808 227 A HN 0.270 nan 8.150 nan 0.000 0.455 228 V N -0.950 118.862 119.914 -0.169 0.000 2.282 228 V HA -0.263 3.857 4.120 0.000 0.000 0.249 228 V C 2.188 178.221 176.094 -0.101 0.000 1.057 228 V CA 2.243 64.438 62.300 -0.175 0.000 1.032 228 V CB -0.875 30.769 31.823 -0.298 0.000 0.645 228 V HN 0.599 nan 8.190 nan 0.000 0.447 229 F N 0.422 120.260 119.950 -0.187 0.000 2.505 229 F HA 0.331 4.858 4.527 0.000 0.000 0.289 229 F C 2.154 177.639 175.800 -0.525 0.000 1.101 229 F CA 0.495 58.288 58.000 -0.345 0.000 1.446 229 F CB -1.022 37.674 39.000 -0.507 0.000 1.123 229 F HN 0.185 nan 8.300 nan 0.000 0.564 230 G N -1.381 107.156 108.800 -0.438 0.000 3.337 230 G HA2 0.436 4.396 3.960 0.000 0.000 0.246 230 G HA3 0.436 4.396 3.960 0.000 0.000 0.246 230 G C 1.190 176.058 174.900 -0.054 0.000 1.131 230 G CA 0.548 45.293 45.100 -0.592 0.000 0.773 230 G HN 0.400 nan 8.290 nan 0.000 0.544 231 A N -0.261 122.549 122.820 -0.017 0.000 2.097 231 A HA -0.160 4.160 4.320 0.000 0.000 0.229 231 A C 0.795 178.392 177.584 0.022 0.000 0.571 231 A CA 1.839 53.904 52.037 0.046 0.000 1.156 231 A CB -1.625 17.442 19.000 0.111 0.000 1.413 231 A HN 1.374 nan 8.150 nan 0.000 0.705 232 K N -0.692 119.721 120.400 0.021 0.000 2.625 232 K HA 0.615 4.935 4.320 0.000 0.000 0.284 232 K C -1.132 175.469 176.600 0.002 0.000 0.984 232 K CA -0.096 56.196 56.287 0.009 0.000 0.865 232 K CB 0.958 33.478 32.500 0.033 0.000 1.468 232 K HN 0.847 nan 8.250 nan 0.000 0.407 233 N N 1.281 119.960 118.700 -0.036 0.000 2.310 233 N HA 0.483 5.223 4.740 0.000 0.000 0.292 233 N C -2.736 172.724 175.510 -0.084 0.000 1.049 233 N CA -1.088 51.925 53.050 -0.062 0.000 0.849 233 N CB 1.899 40.312 38.487 -0.123 0.000 1.532 233 N HN 0.500 nan 8.380 nan 0.000 0.479 234 P HA 0.281 nan 4.420 nan 0.000 0.276 234 P C -1.304 175.984 177.300 -0.020 0.000 1.252 234 P CA 0.197 63.215 63.100 -0.135 0.000 0.802 234 P CB 0.291 31.792 31.700 -0.332 0.000 1.035 235 H N -2.161 116.960 119.070 0.085 0.000 3.302 235 H HA -0.088 4.468 4.556 0.000 0.000 0.341 235 H C 0.062 175.475 175.328 0.142 0.000 1.049 235 H CA -0.101 56.018 56.048 0.119 0.000 1.073 235 H CB -1.378 28.435 29.762 0.085 0.000 1.565 235 H HN 0.586 nan 8.280 nan 0.000 0.375 236 T N 0.234 114.986 114.554 0.330 0.000 2.748 236 T HA 0.203 4.553 4.350 0.000 0.000 0.304 236 T C 0.654 175.557 174.700 0.338 0.000 1.041 236 T CA -0.429 61.863 62.100 0.319 0.000 1.033 236 T CB 2.142 71.254 68.868 0.407 0.000 0.995 236 T HN 0.645 nan 8.240 nan 0.000 0.536 237 Q N 0.589 120.616 119.800 0.378 0.000 3.712 237 Q HA 0.380 4.720 4.340 0.000 0.000 0.242 237 Q C -0.867 175.340 176.000 0.345 0.000 0.837 237 Q CA -0.540 55.440 55.803 0.296 0.000 0.826 237 Q CB 0.122 28.983 28.738 0.205 0.000 1.529 237 Q HN 0.865 nan 8.270 nan 0.000 0.405 238 F N -2.172 117.841 119.950 0.105 0.000 2.974 238 F HA 0.366 4.893 4.527 0.000 0.000 0.357 238 F C 0.055 175.895 175.800 0.066 0.000 1.114 238 F CA -0.378 57.665 58.000 0.071 0.000 1.099 238 F CB 0.387 39.409 39.000 0.038 0.000 1.205 238 F HN 0.008 nan 8.300 nan 0.000 0.535 239 T N 1.625 115.824 114.554 -0.593 0.000 2.875 239 T HA 0.720 5.070 4.350 0.000 0.000 0.284 239 T C -0.265 174.322 174.700 -0.189 0.000 0.995 239 T CA -0.199 61.600 62.100 -0.503 0.000 1.060 239 T CB 2.070 70.609 68.868 -0.548 0.000 0.967 239 T HN 0.549 nan 8.240 nan 0.000 0.476 240 V N -0.631 119.205 119.914 -0.129 0.000 3.130 240 V HA 0.719 4.839 4.120 0.000 0.000 0.310 240 V C -0.027 176.004 176.094 -0.104 0.000 1.158 240 V CA -1.450 60.828 62.300 -0.037 0.000 1.029 240 V CB 1.415 33.285 31.823 0.078 0.000 1.057 240 V HN 0.807 nan 8.190 nan 0.000 0.436 241 V N 2.373 122.201 119.914 -0.144 0.000 2.617 241 V HA 0.454 4.574 4.120 0.000 0.000 0.304 241 V C 1.727 177.630 176.094 -0.318 0.000 1.040 241 V CA 1.824 63.864 62.300 -0.433 0.000 1.149 241 V CB -0.110 31.128 31.823 -0.975 0.000 0.914 241 V HN 1.968 nan 8.190 nan 0.000 0.487 242 G N 2.699 111.319 108.800 -0.301 0.000 2.217 242 G HA2 0.074 4.034 3.960 0.000 0.000 0.246 242 G HA3 0.074 4.034 3.960 0.000 0.000 0.246 242 G C 0.701 175.608 174.900 0.012 0.000 0.990 242 G CA 0.132 45.209 45.100 -0.037 0.000 0.627 242 G HN 1.987 nan 8.290 nan 0.000 0.522 243 G N -1.913 106.865 108.800 -0.037 0.000 2.530 243 G HA2 0.578 4.538 3.960 0.000 0.000 0.081 243 G HA3 0.578 4.538 3.960 0.000 0.000 0.081 243 G C -0.265 174.595 174.900 -0.066 0.000 1.062 243 G CA 1.226 46.305 45.100 -0.035 0.000 1.108 243 G HN 1.968 nan 8.290 nan 0.000 0.466 244 V N -2.456 117.426 119.914 -0.053 0.000 3.160 244 V HA 0.868 4.988 4.120 0.000 0.000 0.310 244 V C 0.898 176.953 176.094 -0.064 0.000 1.181 244 V CA 0.794 63.067 62.300 -0.045 0.000 1.047 244 V CB 1.292 33.156 31.823 0.068 0.000 1.068 244 V HN 1.757 nan 8.190 nan 0.000 0.441 245 T N -2.720 111.834 114.554 -0.000 0.000 3.001 245 T HA 0.063 4.413 4.350 0.000 0.000 0.251 245 T C 0.796 175.455 174.700 -0.068 0.000 1.040 245 T CA 0.810 62.904 62.100 -0.008 0.000 0.985 245 T CB -0.728 68.204 68.868 0.107 0.000 1.011 245 T HN 1.448 nan 8.240 nan 0.000 0.509 246 C N 1.986 121.258 119.300 -0.046 0.000 2.400 246 C HA 0.545 5.005 4.460 0.000 0.000 0.457 246 C C 1.373 176.319 174.990 -0.074 0.000 1.020 246 C CA -1.645 57.381 59.018 0.014 0.000 1.258 246 C CB -2.671 25.113 27.740 0.072 0.000 1.532 246 C HN 0.410 nan 8.230 nan 0.000 0.537 247 Y N 0.440 120.781 120.300 0.067 0.000 2.298 247 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 247 Y C 2.249 178.175 175.900 0.044 0.000 1.164 247 Y CA 2.129 60.258 58.100 0.049 0.000 1.229 247 Y CB -0.227 38.261 38.460 0.046 0.000 0.977 247 Y HN 0.561 nan 8.280 nan 0.000 0.538 248 D N -0.249 120.260 120.400 0.182 0.000 2.309 248 D HA -0.119 4.521 4.640 0.000 0.000 0.212 248 D C 2.035 178.407 176.300 0.119 0.000 0.968 248 D CA 0.925 55.008 54.000 0.139 0.000 0.882 248 D CB -0.162 40.716 40.800 0.130 0.000 0.918 248 D HN 0.295 nan 8.370 nan 0.000 0.503 249 A N -0.340 122.519 122.820 0.065 0.000 2.172 249 A HA -0.059 4.262 4.320 0.000 0.000 0.216 249 A C 1.758 179.322 177.584 -0.034 0.000 1.154 249 A CA 0.490 52.504 52.037 -0.039 0.000 0.701 249 A CB -0.291 18.457 19.000 -0.420 0.000 0.789 249 A HN 0.244 nan 8.150 nan 0.000 0.465 250 L N 0.295 121.529 121.223 0.019 0.000 2.492 250 L HA 0.040 4.380 4.340 0.000 0.000 0.223 250 L C 1.602 178.458 176.870 -0.024 0.000 1.132 250 L CA 1.370 56.201 54.840 -0.014 0.000 0.850 250 L CB -0.952 41.126 42.059 0.033 0.000 0.966 250 L HN 0.517 nan 8.230 nan 0.000 0.454 251 T N -3.843 110.734 114.554 0.038 0.000 2.913 251 T HA 0.185 4.535 4.350 0.000 0.000 0.297 251 T C -1.567 173.154 174.700 0.036 0.000 1.029 251 T CA -1.500 60.622 62.100 0.037 0.000 1.104 251 T CB 1.124 70.028 68.868 0.061 0.000 0.964 251 T HN -0.095 nan 8.240 nan 0.000 0.532 252 P HA -0.089 nan 4.420 nan 0.000 0.218 252 P C 1.487 178.820 177.300 0.055 0.000 1.148 252 P CA 0.994 64.106 63.100 0.020 0.000 0.822 252 P CB 0.071 31.774 31.700 0.005 0.000 0.784 253 Q N -0.988 118.847 119.800 0.059 0.000 2.046 253 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 253 Q C 2.336 178.395 176.000 0.097 0.000 0.975 253 Q CA 1.329 57.172 55.803 0.066 0.000 0.836 253 Q CB -0.492 28.277 28.738 0.052 0.000 0.896 253 Q HN 0.079 nan 8.270 nan 0.000 0.428 254 R N 0.221 120.802 120.500 0.134 0.000 2.075 254 R HA -0.019 4.321 4.340 0.000 0.000 0.232 254 R C 2.233 178.702 176.300 0.283 0.000 1.126 254 R CA 1.080 57.300 56.100 0.199 0.000 0.963 254 R CB -0.627 29.837 30.300 0.273 0.000 0.858 254 R HN 0.364 nan 8.270 nan 0.000 0.435 255 I N 0.576 121.326 120.570 0.300 0.000 2.226 255 I HA -0.241 3.929 4.170 0.000 0.000 0.245 255 I C 2.446 178.714 176.117 0.253 0.000 1.100 255 I CA 1.305 62.810 61.300 0.341 0.000 1.374 255 I CB -0.383 37.732 38.000 0.191 0.000 1.057 255 I HN 0.080 nan 8.210 nan 0.000 0.413 256 A N 0.081 122.997 122.820 0.159 0.000 1.930 256 A HA -0.249 4.071 4.320 0.000 0.000 0.217 256 A C 2.328 179.978 177.584 0.110 0.000 1.175 256 A CA 1.796 53.905 52.037 0.120 0.000 0.627 256 A CB -0.548 18.498 19.000 0.076 0.000 0.815 256 A HN 0.498 nan 8.150 nan 0.000 0.443 257 E N -1.270 118.989 120.200 0.098 0.000 2.072 257 E HA -0.177 4.173 4.350 0.000 0.000 0.191 257 E C 1.791 178.409 176.600 0.029 0.000 0.985 257 E CA 1.119 57.547 56.400 0.047 0.000 0.801 257 E CB -0.261 29.456 29.700 0.029 0.000 0.750 257 E HN 0.585 nan 8.360 nan 0.000 0.452 258 F N 2.055 121.931 119.950 -0.124 0.000 2.095 258 F HA -0.225 4.302 4.527 0.000 0.000 0.298 258 F C 2.295 178.103 175.800 0.013 0.000 1.104 258 F CA 2.257 60.141 58.000 -0.193 0.000 1.232 258 F CB -0.190 38.540 39.000 -0.450 0.000 0.987 258 F HN 0.070 nan 8.300 nan 0.000 0.475 259 E N 0.079 120.426 120.200 0.245 0.000 2.110 259 E HA -0.216 4.134 4.350 0.000 0.000 0.193 259 E C 2.204 178.921 176.600 0.194 0.000 0.988 259 E CA 1.061 57.644 56.400 0.304 0.000 0.804 259 E CB -0.327 29.550 29.700 0.296 0.000 0.745 259 E HN 0.487 nan 8.360 nan 0.000 0.458 260 A N 0.708 123.570 122.820 0.069 0.000 1.930 260 A HA -0.114 4.206 4.320 0.000 0.000 0.217 260 A C 2.151 179.693 177.584 -0.070 0.000 1.175 260 A CA 0.998 53.035 52.037 -0.001 0.000 0.627 260 A CB -0.515 18.481 19.000 -0.006 0.000 0.815 260 A HN 0.300 nan 8.150 nan 0.000 0.443 261 L N -2.411 118.744 121.223 -0.113 0.000 2.056 261 L HA -0.167 4.173 4.340 0.000 0.000 0.207 261 L C 2.507 179.269 176.870 -0.180 0.000 1.078 261 L CA 1.527 56.269 54.840 -0.164 0.000 0.749 261 L CB -0.552 41.377 42.059 -0.216 0.000 0.901 261 L HN 0.776 nan 8.230 nan 0.000 0.433 262 W N 1.568 122.608 121.300 -0.435 0.000 2.335 262 W HA -0.232 4.428 4.660 0.000 0.000 0.311 262 W C 2.442 178.862 176.519 -0.165 0.000 1.213 262 W CA 1.516 58.644 57.345 -0.361 0.000 1.274 262 W CB -0.172 29.008 29.460 -0.467 0.000 1.148 262 W HN -0.106 nan 8.180 nan 0.000 0.498 263 K N -0.018 120.048 120.400 -0.557 0.000 2.063 263 K HA -0.267 4.053 4.320 0.000 0.000 0.208 263 K C 2.081 178.397 176.600 -0.472 0.000 1.048 263 K CA 1.993 57.807 56.287 -0.788 0.000 0.928 263 K CB -0.484 31.779 32.500 -0.394 0.000 0.713 263 K HN 0.332 nan 8.250 nan 0.000 0.442 264 E N 0.055 120.089 120.200 -0.276 0.000 2.106 264 E HA -0.144 4.206 4.350 0.000 0.000 0.192 264 E C 1.607 178.128 176.600 -0.131 0.000 0.984 264 E CA 1.395 57.695 56.400 -0.167 0.000 0.806 264 E CB 0.183 29.814 29.700 -0.116 0.000 0.750 264 E HN 0.182 nan 8.360 nan 0.000 0.458 265 T N 0.722 115.182 114.554 -0.158 0.000 2.777 265 T HA -0.151 4.199 4.350 0.000 0.000 0.266 265 T C 1.777 176.457 174.700 -0.034 0.000 1.040 265 T CA 1.429 63.494 62.100 -0.058 0.000 1.141 265 T CB -0.152 68.694 68.868 -0.037 0.000 0.868 265 T HN 0.149 nan 8.240 nan 0.000 0.444 266 K N 1.090 121.343 120.400 -0.246 0.000 2.097 266 K HA -0.008 4.312 4.320 0.000 0.000 0.206 266 K C 2.470 178.992 176.600 -0.131 0.000 1.049 266 K CA 1.136 57.294 56.287 -0.216 0.000 0.933 266 K CB -0.295 31.890 32.500 -0.524 0.000 0.717 266 K HN 0.265 nan 8.250 nan 0.000 0.442 267 A N 0.721 123.445 122.820 -0.161 0.000 1.902 267 A HA -0.175 4.145 4.320 0.000 0.000 0.217 267 A C 1.991 179.560 177.584 -0.026 0.000 1.181 267 A CA 1.376 53.354 52.037 -0.099 0.000 0.623 267 A CB -0.813 18.125 19.000 -0.103 0.000 0.818 267 A HN 0.529 nan 8.150 nan 0.000 0.443 268 F N 0.482 120.377 119.950 -0.092 0.000 2.134 268 F HA -0.143 4.384 4.527 0.000 0.000 0.299 268 F C 2.250 178.061 175.800 0.019 0.000 1.097 268 F CA 1.849 59.818 58.000 -0.052 0.000 1.264 268 F CB -0.156 38.815 39.000 -0.048 0.000 1.001 268 F HN 0.038 nan 8.300 nan 0.000 0.479 269 V N 0.465 120.490 119.914 0.184 0.000 2.255 269 V HA -0.330 3.790 4.120 0.000 0.000 0.247 269 V C 1.980 178.049 176.094 -0.042 0.000 1.051 269 V CA 2.376 64.778 62.300 0.171 0.000 1.018 269 V CB -0.650 31.290 31.823 0.195 0.000 0.641 269 V HN 0.298 nan 8.190 nan 0.000 0.445 270 D N -0.593 119.765 120.400 -0.069 0.000 2.194 270 D HA -0.086 4.554 4.640 0.000 0.000 0.204 270 D C 2.157 178.371 176.300 -0.143 0.000 0.964 270 D CA 1.026 54.963 54.000 -0.105 0.000 0.846 270 D CB -0.021 40.729 40.800 -0.083 0.000 0.962 270 D HN 0.579 nan 8.370 nan 0.000 0.490 271 E N -0.542 119.551 120.200 -0.177 0.000 2.431 271 E HA 0.062 4.412 4.350 0.000 0.000 0.200 271 E C 1.475 177.900 176.600 -0.293 0.000 0.995 271 E CA 0.085 56.368 56.400 -0.195 0.000 0.915 271 E CB 1.184 30.786 29.700 -0.163 0.000 0.930 271 E HN 0.053 nan 8.360 nan 0.000 0.496 272 V N -0.330 119.305 119.914 -0.464 0.000 3.134 272 V HA -0.069 4.051 4.120 0.000 0.000 0.222 272 V C 1.586 177.485 176.094 -0.325 0.000 1.247 272 V CA 0.297 62.204 62.300 -0.654 0.000 1.281 272 V CB -0.564 30.426 31.823 -1.388 0.000 1.169 272 V HN 0.160 nan 8.190 nan 0.000 0.512 273 Y N 1.670 121.695 120.300 -0.459 0.000 2.089 273 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 273 Y C 2.315 178.027 175.900 -0.314 0.000 1.139 273 Y CA 1.608 59.587 58.100 -0.203 0.000 1.123 273 Y CB -0.494 37.936 38.460 -0.051 0.000 0.980 273 Y HN 0.112 nan 8.280 nan 0.000 0.493 274 I N 0.989 121.323 120.570 -0.393 0.000 2.226 274 I HA -0.161 4.009 4.170 0.000 0.000 0.245 274 I C -0.450 175.492 176.117 -0.292 0.000 1.100 274 I CA 1.088 62.096 61.300 -0.487 0.000 1.374 274 I CB -2.723 35.044 38.000 -0.389 0.000 1.057 274 I HN 0.167 nan 8.210 nan 0.000 0.413 275 P HA -0.125 nan 4.420 nan 0.000 0.216 275 P C 1.167 178.430 177.300 -0.062 0.000 1.150 275 P CA 1.419 64.453 63.100 -0.109 0.000 0.837 275 P CB 0.054 31.707 31.700 -0.077 0.000 0.786 276 D N -0.956 119.436 120.400 -0.014 0.000 2.117 276 D HA -0.115 4.526 4.640 0.000 0.000 0.198 276 D C 1.978 178.274 176.300 -0.006 0.000 0.982 276 D CA 0.769 54.828 54.000 0.098 0.000 0.828 276 D CB -0.909 40.091 40.800 0.332 0.000 0.967 276 D HN 0.077 nan 8.370 nan 0.000 0.464 277 L N 0.168 121.225 121.223 -0.276 0.000 2.042 277 L HA -0.205 4.136 4.340 0.000 0.000 0.210 277 L C 2.025 178.778 176.870 -0.195 0.000 1.076 277 L CA 1.009 55.612 54.840 -0.394 0.000 0.749 277 L CB -0.082 41.578 42.059 -0.664 0.000 0.893 277 L HN 0.078 nan 8.230 nan 0.000 0.432 278 L N -1.088 120.030 121.223 -0.175 0.000 2.093 278 L HA -0.152 4.188 4.340 0.000 0.000 0.208 278 L C 2.423 179.258 176.870 -0.057 0.000 1.085 278 L CA 1.189 55.960 54.840 -0.115 0.000 0.755 278 L CB -0.982 41.010 42.059 -0.112 0.000 0.904 278 L HN 0.027 nan 8.230 nan 0.000 0.435 279 V N -1.176 118.720 119.914 -0.030 0.000 2.358 279 V HA -0.241 3.879 4.120 0.000 0.000 0.246 279 V C 2.453 178.563 176.094 0.027 0.000 1.047 279 V CA 1.343 63.646 62.300 0.005 0.000 1.035 279 V CB -0.008 31.831 31.823 0.028 0.000 0.658 279 V HN 0.211 nan 8.190 nan 0.000 0.452 280 V N 0.163 120.094 119.914 0.027 0.000 2.343 280 V HA -0.231 3.889 4.120 0.000 0.000 0.247 280 V C 2.673 178.797 176.094 0.049 0.000 1.051 280 V CA 1.925 64.249 62.300 0.041 0.000 1.036 280 V CB -1.148 30.625 31.823 -0.083 0.000 0.654 280 V HN 0.570 nan 8.190 nan 0.000 0.451 281 A N 0.128 122.924 122.820 -0.040 0.000 1.908 281 A HA -0.139 4.182 4.320 0.000 0.000 0.218 281 A C 2.422 180.048 177.584 0.071 0.000 1.181 281 A CA 2.131 54.163 52.037 -0.008 0.000 0.627 281 A CB -0.773 18.191 19.000 -0.060 0.000 0.818 281 A HN 0.579 nan 8.150 nan 0.000 0.445 282 A N -0.294 122.548 122.820 0.036 0.000 1.933 282 A HA 0.188 4.508 4.320 0.000 0.000 0.218 282 A C 2.417 180.034 177.584 0.055 0.000 1.175 282 A CA 1.915 53.973 52.037 0.035 0.000 0.628 282 A CB -0.835 18.169 19.000 0.007 0.000 0.814 282 A HN 1.068 nan 8.150 nan 0.000 0.444 283 A N -2.346 120.512 122.820 0.063 0.000 2.066 283 A HA 0.088 4.408 4.320 0.000 0.000 0.218 283 A C 1.231 178.814 177.584 -0.001 0.000 1.157 283 A CA 0.859 52.894 52.037 -0.005 0.000 0.670 283 A CB -0.415 18.555 19.000 -0.050 0.000 0.804 283 A HN 0.561 nan 8.150 nan 0.000 0.453 284 Y N -0.693 119.750 120.300 0.238 0.000 2.736 284 Y HA 0.257 4.807 4.550 0.000 0.000 0.293 284 Y C 1.345 177.475 175.900 0.384 0.000 1.062 284 Y CA -0.436 57.913 58.100 0.415 0.000 1.247 284 Y CB 0.369 38.989 38.460 0.266 0.000 1.200 284 Y HN 0.160 nan 8.280 nan 0.000 0.552 285 K N 0.401 120.992 120.400 0.318 0.000 2.360 285 K HA -0.160 4.160 4.320 0.000 0.000 0.201 285 K C 1.331 178.043 176.600 0.186 0.000 1.046 285 K CA 1.418 57.829 56.287 0.206 0.000 0.945 285 K CB 0.064 32.621 32.500 0.095 0.000 0.750 285 K HN 0.523 nan 8.250 nan 0.000 0.464 286 D N -0.433 120.115 120.400 0.246 0.000 2.310 286 D HA -0.195 4.445 4.640 0.000 0.000 0.212 286 D C 0.947 177.152 176.300 -0.159 0.000 0.965 286 D CA 0.679 54.712 54.000 0.055 0.000 0.879 286 D CB -0.540 40.342 40.800 0.135 0.000 0.921 286 D HN 0.267 nan 8.370 nan 0.000 0.510 287 W N 1.900 123.290 121.300 0.150 0.000 2.961 287 W HA 0.045 4.705 4.660 0.000 0.000 0.240 287 W C 1.918 178.447 176.519 0.016 0.000 1.305 287 W CA 1.129 58.564 57.345 0.149 0.000 1.465 287 W CB -0.351 29.288 29.460 0.297 0.000 1.135 287 W HN 0.077 nan 8.180 nan 0.000 0.688 288 T N -3.254 111.327 114.554 0.044 0.000 3.118 288 T HA -0.108 4.242 4.350 0.000 0.000 0.260 288 T C 1.483 176.100 174.700 -0.137 0.000 1.139 288 T CA 0.754 62.847 62.100 -0.012 0.000 1.085 288 T CB 0.066 68.924 68.868 -0.016 0.000 0.934 288 T HN 0.021 nan 8.240 nan 0.000 0.518 289 Q N 0.053 119.597 119.800 -0.427 0.000 2.356 289 Q HA 0.259 4.600 4.340 0.000 0.000 0.205 289 Q C -0.782 174.861 176.000 -0.596 0.000 0.901 289 Q CA 0.281 55.743 55.803 -0.569 0.000 0.938 289 Q CB 0.363 28.625 28.738 -0.794 0.000 1.081 289 Q HN 0.681 nan 8.270 nan 0.000 0.517 290 Y N -1.145 119.109 120.300 -0.077 0.000 2.536 290 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 290 Y C 1.197 177.159 175.900 0.103 0.000 1.000 290 Y CA -1.063 57.000 58.100 -0.063 0.000 1.051 290 Y CB 1.534 39.824 38.460 -0.284 0.000 1.259 290 Y HN 0.076 nan 8.280 nan 0.000 0.468 291 G N 0.067 109.048 108.800 0.302 0.000 2.132 291 G HA2 -0.125 3.835 3.960 0.000 0.000 0.234 291 G HA3 -0.125 3.835 3.960 0.000 0.000 0.234 291 G C 0.350 175.404 174.900 0.258 0.000 0.989 291 G CA -0.174 45.103 45.100 0.295 0.000 0.676 291 G HN 1.188 nan 8.290 nan 0.000 0.522 292 G N -0.542 108.398 108.800 0.234 0.000 2.572 292 G HA2 0.767 4.727 3.960 0.000 0.000 0.261 292 G HA3 0.767 4.727 3.960 0.000 0.000 0.261 292 G C 0.316 175.360 174.900 0.241 0.000 1.197 292 G CA 0.937 46.192 45.100 0.259 0.000 0.870 292 G HN 1.477 nan 8.290 nan 0.000 0.548 293 T N -2.294 112.417 114.554 0.261 0.000 2.865 293 T HA 0.508 4.858 4.350 0.000 0.000 0.294 293 T C -0.260 174.453 174.700 0.023 0.000 1.119 293 T CA -0.709 61.462 62.100 0.117 0.000 1.007 293 T CB 2.402 71.313 68.868 0.072 0.000 1.225 293 T HN 0.226 nan 8.240 nan 0.000 0.515 294 D N 0.139 120.464 120.400 -0.125 0.000 2.431 294 D HA 0.200 4.840 4.640 0.000 0.000 0.235 294 D C -0.008 176.158 176.300 -0.224 0.000 0.980 294 D CA 0.586 54.527 54.000 -0.099 0.000 0.912 294 D CB 0.243 41.017 40.800 -0.042 0.000 1.056 294 D HN 0.492 nan 8.370 nan 0.000 0.494 295 N N 0.033 118.430 118.700 -0.504 0.000 2.240 295 N HA 0.409 5.149 4.740 0.000 0.000 0.302 295 N C -1.149 173.827 175.510 -0.890 0.000 1.106 295 N CA -0.379 52.391 53.050 -0.467 0.000 0.778 295 N CB 2.007 40.391 38.487 -0.171 0.000 1.431 295 N HN -0.134 nan 8.380 nan 0.000 0.479 296 F N 0.585 120.411 119.950 -0.205 0.000 2.569 296 F HA 0.581 5.108 4.527 0.000 0.000 0.312 296 F C -0.134 175.447 175.800 -0.365 0.000 1.109 296 F CA -0.821 57.066 58.000 -0.189 0.000 0.919 296 F CB 2.149 41.132 39.000 -0.028 0.000 1.211 296 F HN 0.219 nan 8.300 nan 0.000 0.446 297 I N 1.567 121.978 120.570 -0.266 0.000 2.686 297 I HA 0.703 4.873 4.170 0.000 0.000 0.295 297 I C -1.159 174.666 176.117 -0.486 0.000 1.114 297 I CA 0.021 61.030 61.300 -0.486 0.000 1.038 297 I CB 2.273 39.805 38.000 -0.780 0.000 1.238 297 I HN 0.641 nan 8.210 nan 0.000 0.420 298 T N 5.395 119.681 114.554 -0.446 0.000 2.923 298 T HA 0.485 4.835 4.350 0.000 0.000 0.311 298 T C -0.156 174.383 174.700 -0.269 0.000 1.183 298 T CA -0.314 61.541 62.100 -0.409 0.000 1.020 298 T CB 1.011 69.744 68.868 -0.225 0.000 1.165 298 T HN 0.478 nan 8.240 nan 0.000 0.482 299 F N 1.669 121.385 119.950 -0.391 0.000 2.704 299 F HA 0.407 4.934 4.527 0.000 0.000 0.304 299 F C 1.628 177.286 175.800 -0.236 0.000 1.094 299 F CA -0.125 57.601 58.000 -0.457 0.000 1.275 299 F CB 0.757 39.532 39.000 -0.374 0.000 1.073 299 F HN 0.937 nan 8.300 nan 0.000 0.586 300 G N 1.975 110.810 108.800 0.059 0.000 2.733 300 G HA2 -0.044 3.917 3.960 0.000 0.000 0.686 300 G HA3 -0.044 3.917 3.960 0.000 0.000 0.686 300 G C -1.351 173.618 174.900 0.115 0.000 1.373 300 G CA -0.750 44.416 45.100 0.110 0.000 0.838 300 G HN 0.223 nan 8.290 nan 0.000 0.588 301 E N -0.854 119.448 120.200 0.170 0.000 2.407 301 E HA 0.706 5.056 4.350 0.000 0.000 0.279 301 E C -0.252 176.385 176.600 0.061 0.000 1.012 301 E CA -0.564 55.812 56.400 -0.041 0.000 0.800 301 E CB 0.719 30.266 29.700 -0.256 0.000 1.276 301 E HN 1.675 nan 8.360 nan 0.000 0.452 302 F N 0.569 120.637 119.950 0.197 0.000 2.561 302 F HA -0.132 4.395 4.527 0.000 0.000 0.427 302 F C -2.129 173.758 175.800 0.145 0.000 1.139 302 F CA 0.123 58.236 58.000 0.187 0.000 1.360 302 F CB -0.986 38.177 39.000 0.271 0.000 1.972 302 F HN 0.232 nan 8.300 nan 0.000 0.767 303 P HA 0.100 nan 4.420 nan 0.000 0.274 303 P C 0.299 177.645 177.300 0.077 0.000 1.231 303 P CA -0.248 62.920 63.100 0.113 0.000 0.790 303 P CB 1.381 33.110 31.700 0.048 0.000 0.951 304 K N 0.412 120.855 120.400 0.070 0.000 2.284 304 K HA 0.047 4.367 4.320 0.000 0.000 0.198 304 K C 0.228 176.838 176.600 0.015 0.000 1.048 304 K CA 0.944 57.242 56.287 0.019 0.000 0.987 304 K CB 0.131 32.663 32.500 0.055 0.000 0.800 304 K HN 0.519 nan 8.250 nan 0.000 0.486 305 D N 0.828 121.261 120.400 0.056 0.000 2.549 305 D HA 0.078 4.718 4.640 0.000 0.000 0.251 305 D C 0.474 176.836 176.300 0.103 0.000 1.153 305 D CA -0.086 53.972 54.000 0.097 0.000 0.861 305 D CB 1.304 42.172 40.800 0.114 0.000 1.207 305 D HN -0.181 nan 8.370 nan 0.000 0.543 306 E N 2.525 122.792 120.200 0.112 0.000 2.333 306 E HA -0.160 4.190 4.350 0.000 0.000 0.198 306 E C 0.358 176.886 176.600 -0.121 0.000 1.007 306 E CA 0.841 57.231 56.400 -0.016 0.000 0.845 306 E CB 0.167 29.821 29.700 -0.077 0.000 0.766 306 E HN 0.620 nan 8.360 nan 0.000 0.507 307 Y N -0.185 120.111 120.300 -0.005 0.000 2.507 307 Y HA 0.156 4.706 4.550 0.000 0.000 0.254 307 Y C 0.188 176.112 175.900 0.041 0.000 1.171 307 Y CA -0.338 57.769 58.100 0.011 0.000 1.238 307 Y CB 0.806 39.286 38.460 0.034 0.000 1.148 307 Y HN -0.193 nan 8.280 nan 0.000 0.525 308 D N -0.051 120.432 120.400 0.138 0.000 2.402 308 D HA 0.232 4.872 4.640 0.000 0.000 0.252 308 D C 0.565 176.900 176.300 0.059 0.000 1.294 308 D CA -0.116 53.944 54.000 0.098 0.000 0.948 308 D CB 0.827 41.688 40.800 0.102 0.000 1.202 308 D HN 0.096 nan 8.370 nan 0.000 0.561 309 L N 2.650 123.891 121.223 0.029 0.000 2.191 309 L HA -0.090 4.250 4.340 0.000 0.000 0.212 309 L C 1.453 178.344 176.870 0.035 0.000 1.103 309 L CA 0.896 55.742 54.840 0.009 0.000 0.769 309 L CB -0.228 41.801 42.059 -0.051 0.000 0.908 309 L HN 0.375 nan 8.230 nan 0.000 0.438 310 N N -0.813 117.912 118.700 0.041 0.000 2.521 310 N HA -0.097 4.644 4.740 0.000 0.000 0.188 310 N C 1.647 177.187 175.510 0.050 0.000 1.146 310 N CA 0.647 53.723 53.050 0.044 0.000 0.893 310 N CB 0.187 38.699 38.487 0.040 0.000 0.975 310 N HN 0.246 nan 8.380 nan 0.000 0.451 311 S N -0.228 115.508 115.700 0.061 0.000 2.593 311 S HA 0.145 4.615 4.470 0.000 0.000 0.217 311 S C 0.654 175.310 174.600 0.093 0.000 0.966 311 S CA -0.345 57.898 58.200 0.071 0.000 0.914 311 S CB 0.214 63.458 63.200 0.075 0.000 0.776 311 S HN 0.114 nan 8.310 nan 0.000 0.523 312 R N 0.020 120.578 120.500 0.097 0.000 2.531 312 R HA 0.344 4.684 4.340 0.000 0.000 0.273 312 R C 0.736 177.123 176.300 0.145 0.000 1.070 312 R CA -0.341 55.847 56.100 0.147 0.000 1.112 312 R CB 0.246 30.625 30.300 0.132 0.000 1.049 312 R HN 0.292 nan 8.270 nan 0.000 0.508 313 F N 1.689 121.633 119.950 -0.011 0.000 2.171 313 F HA -0.036 4.491 4.527 0.000 0.000 0.300 313 F C -0.037 175.630 175.800 -0.221 0.000 1.090 313 F CA 1.148 58.987 58.000 -0.269 0.000 1.293 313 F CB 0.204 38.789 39.000 -0.692 0.000 1.013 313 F HN 0.250 nan 8.300 nan 0.000 0.486 314 F N 1.517 121.507 119.950 0.067 0.000 2.420 314 F HA 0.444 4.971 4.527 0.000 0.000 0.342 314 F C 0.096 175.895 175.800 -0.002 0.000 1.113 314 F CA -1.015 56.949 58.000 -0.060 0.000 1.059 314 F CB 0.829 39.803 39.000 -0.043 0.000 1.128 314 F HN -0.417 nan 8.300 nan 0.000 0.475 315 K N 4.505 124.998 120.400 0.156 0.000 2.098 315 K HA 0.444 4.764 4.320 0.000 0.000 0.261 315 K C -2.468 174.166 176.600 0.057 0.000 0.987 315 K CA -2.281 54.058 56.287 0.086 0.000 0.916 315 K CB 0.328 32.862 32.500 0.058 0.000 1.039 315 K HN 0.210 nan 8.250 nan 0.000 0.455 316 P HA 0.329 nan 4.420 nan 0.000 0.272 316 P C -0.373 176.923 177.300 -0.008 0.000 1.240 316 P CA -0.381 62.708 63.100 -0.017 0.000 0.791 316 P CB 0.914 32.603 31.700 -0.019 0.000 0.978 317 G N -1.408 107.356 108.800 -0.059 0.000 2.368 317 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 317 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 317 G C -2.152 172.653 174.900 -0.159 0.000 1.467 317 G CA -0.445 44.626 45.100 -0.049 0.000 0.804 317 G HN 0.383 nan 8.290 nan 0.000 0.535 318 V N -0.226 119.574 119.914 -0.190 0.000 2.686 318 V HA 0.741 4.861 4.120 0.000 0.000 0.306 318 V C -0.530 175.310 176.094 -0.424 0.000 1.065 318 V CA -0.703 61.358 62.300 -0.398 0.000 0.894 318 V CB 1.797 33.308 31.823 -0.520 0.000 1.004 318 V HN 0.778 nan 8.190 nan 0.000 0.424 319 V N 4.737 124.332 119.914 -0.533 0.000 2.638 319 V HA 0.589 4.709 4.120 0.000 0.000 0.306 319 V C -1.079 174.688 176.094 -0.545 0.000 1.052 319 V CA -0.548 61.442 62.300 -0.516 0.000 0.885 319 V CB 1.923 33.321 31.823 -0.709 0.000 0.999 319 V HN 0.680 nan 8.190 nan 0.000 0.424 320 F N 4.098 123.991 119.950 -0.096 0.000 2.443 320 F HA 0.622 5.149 4.527 0.000 0.000 0.335 320 F C 0.749 176.514 175.800 -0.059 0.000 1.104 320 F CA -1.091 56.880 58.000 -0.048 0.000 1.013 320 F CB 1.579 40.576 39.000 -0.005 0.000 1.136 320 F HN 0.371 nan 8.300 nan 0.000 0.470 321 K N 2.653 123.135 120.400 0.138 0.000 3.077 321 K HA -0.287 4.033 4.320 0.000 0.000 0.264 321 K C 0.317 176.929 176.600 0.020 0.000 1.008 321 K CA 0.746 57.070 56.287 0.063 0.000 0.740 321 K CB -1.513 31.027 32.500 0.066 0.000 1.273 321 K HN 0.870 nan 8.250 nan 0.000 0.477 322 R N -1.422 119.102 120.500 0.039 0.000 3.741 322 R HA -0.212 4.128 4.340 0.000 0.000 0.292 322 R C -0.182 176.150 176.300 0.053 0.000 1.176 322 R CA 1.202 57.349 56.100 0.077 0.000 0.794 322 R CB -1.319 28.855 30.300 -0.211 0.000 1.213 322 R HN 0.395 nan 8.270 nan 0.000 0.494 323 D N 0.157 120.508 120.400 -0.081 0.000 2.517 323 D HA 0.084 4.724 4.640 0.000 0.000 0.220 323 D C 0.360 176.601 176.300 -0.098 0.000 1.158 323 D CA -0.223 53.769 54.000 -0.013 0.000 0.992 323 D CB -0.188 40.627 40.800 0.024 0.000 1.058 323 D HN 0.150 nan 8.370 nan 0.000 0.516 324 F N 1.314 121.316 119.950 0.087 0.000 2.780 324 F HA 0.083 4.611 4.527 0.000 0.000 0.299 324 F C 2.006 177.846 175.800 0.068 0.000 1.146 324 F CA 0.342 58.385 58.000 0.072 0.000 1.428 324 F CB 0.290 39.330 39.000 0.067 0.000 1.115 324 F HN 0.134 nan 8.300 nan 0.000 0.583 325 K N -0.275 120.238 120.400 0.187 0.000 2.366 325 K HA 0.027 4.347 4.320 0.000 0.000 0.198 325 K C 0.077 176.732 176.600 0.091 0.000 1.044 325 K CA 0.585 56.951 56.287 0.131 0.000 0.973 325 K CB -0.017 32.547 32.500 0.108 0.000 0.767 325 K HN 0.013 nan 8.250 nan 0.000 0.475 326 N N 1.010 119.751 118.700 0.069 0.000 2.757 326 N HA 0.178 4.918 4.740 0.000 0.000 0.296 326 N C -0.950 174.584 175.510 0.040 0.000 1.874 326 N CA -0.194 52.892 53.050 0.059 0.000 0.885 326 N CB 0.705 39.232 38.487 0.067 0.000 1.242 326 N HN 0.039 nan 8.380 nan 0.000 0.488 327 I N 1.214 121.804 120.570 0.033 0.000 2.618 327 I HA -0.022 4.148 4.170 0.000 0.000 0.284 327 I C 0.650 176.793 176.117 0.043 0.000 1.146 327 I CA 0.286 61.590 61.300 0.007 0.000 1.425 327 I CB 0.425 38.445 38.000 0.033 0.000 1.383 327 I HN -0.206 nan 8.210 nan 0.000 0.562 328 K N 7.608 128.033 120.400 0.043 0.000 2.130 328 K HA 0.476 4.796 4.320 0.000 0.000 0.268 328 K C -2.388 174.269 176.600 0.095 0.000 0.983 328 K CA -1.988 54.366 56.287 0.111 0.000 0.893 328 K CB 0.894 33.527 32.500 0.223 0.000 1.066 328 K HN 0.202 nan 8.250 nan 0.000 0.450 329 P HA 0.024 nan 4.420 nan 0.000 0.269 329 P C -0.382 177.027 177.300 0.182 0.000 1.209 329 P CA -0.311 62.860 63.100 0.118 0.000 0.776 329 P CB 0.240 31.997 31.700 0.095 0.000 0.876 330 F N 2.731 122.679 119.950 -0.004 0.000 2.444 330 F HA 0.234 4.761 4.527 0.000 0.000 0.360 330 F C -0.008 175.850 175.800 0.097 0.000 1.106 330 F CA -0.809 57.189 58.000 -0.004 0.000 1.170 330 F CB -0.133 38.794 39.000 -0.121 0.000 1.113 330 F HN 0.109 nan 8.300 nan 0.000 0.521 331 D N 6.208 126.512 120.400 -0.161 0.000 2.427 331 D HA 0.124 4.764 4.640 0.000 0.000 0.226 331 D C 0.778 176.818 176.300 -0.433 0.000 1.076 331 D CA -0.446 53.390 54.000 -0.274 0.000 0.849 331 D CB 1.108 41.914 40.800 0.010 0.000 1.052 331 D HN 0.750 nan 8.370 nan 0.000 0.515 332 K N 3.019 123.011 120.400 -0.680 0.000 2.442 332 K HA -0.074 4.246 4.320 0.000 0.000 0.198 332 K C 1.001 177.750 176.600 0.247 0.000 1.042 332 K CA 0.680 56.821 56.287 -0.244 0.000 0.958 332 K CB 0.029 32.549 32.500 0.033 0.000 0.766 332 K HN 0.278 nan 8.250 nan 0.000 0.474 333 M N 0.909 120.561 119.600 0.086 0.000 2.595 333 M HA 0.051 4.531 4.480 0.000 0.000 0.248 333 M C 0.953 177.287 176.300 0.057 0.000 1.119 333 M CA 0.933 56.252 55.300 0.031 0.000 1.079 333 M CB -0.009 32.555 32.600 -0.060 0.000 1.472 333 M HN 0.175 nan 8.290 nan 0.000 0.501 334 Q N 0.197 120.010 119.800 0.022 0.000 2.280 334 Q HA 0.336 4.676 4.340 0.000 0.000 0.201 334 Q C 0.182 176.165 176.000 -0.029 0.000 0.890 334 Q CA 0.096 55.806 55.803 -0.156 0.000 0.947 334 Q CB 0.585 28.969 28.738 -0.590 0.000 1.081 334 Q HN 0.471 nan 8.270 nan 0.000 0.502 335 I N 1.727 122.448 120.570 0.251 0.000 2.371 335 I HA 0.109 4.279 4.170 0.000 0.000 0.290 335 I C 0.264 176.424 176.117 0.071 0.000 1.028 335 I CA 0.166 61.655 61.300 0.316 0.000 1.345 335 I CB 0.733 38.978 38.000 0.408 0.000 1.407 335 I HN -0.148 nan 8.210 nan 0.000 0.501 336 E N 5.833 126.059 120.200 0.043 0.000 2.293 336 E HA 0.395 4.745 4.350 0.000 0.000 0.270 336 E C -1.254 175.275 176.600 -0.119 0.000 0.879 336 E CA -0.851 55.500 56.400 -0.083 0.000 0.756 336 E CB 2.394 32.052 29.700 -0.070 0.000 1.208 336 E HN 0.500 nan 8.360 nan 0.000 0.428 337 E N 2.098 122.168 120.200 -0.216 0.000 2.113 337 E HA 0.229 4.579 4.350 0.000 0.000 0.273 337 E C -0.653 175.831 176.600 -0.193 0.000 0.924 337 E CA -0.417 55.868 56.400 -0.192 0.000 0.764 337 E CB 1.105 30.660 29.700 -0.242 0.000 1.104 337 E HN 0.336 nan 8.360 nan 0.000 0.406 338 H N 1.269 120.259 119.070 -0.133 0.000 2.551 338 H HA 0.120 4.676 4.556 0.000 0.000 0.358 338 H C 0.892 176.166 175.328 -0.089 0.000 1.151 338 H CA -0.118 55.875 56.048 -0.092 0.000 1.374 338 H CB 1.808 31.537 29.762 -0.056 0.000 1.473 338 H HN 0.393 nan 8.280 nan 0.000 0.574 339 V N 0.323 120.244 119.914 0.012 0.000 3.398 339 V HA 0.143 4.264 4.120 0.000 0.000 0.298 339 V C 1.968 178.043 176.094 -0.032 0.000 1.496 339 V CA -0.255 62.058 62.300 0.022 0.000 1.044 339 V CB 0.419 32.268 31.823 0.042 0.000 0.880 339 V HN 0.509 nan 8.190 nan 0.000 0.443 340 R N 1.260 121.721 120.500 -0.065 0.000 2.127 340 R HA -0.094 4.246 4.340 0.000 0.000 0.238 340 R C 1.408 177.460 176.300 -0.412 0.000 1.134 340 R CA 1.887 57.853 56.100 -0.225 0.000 0.975 340 R CB -0.500 29.648 30.300 -0.254 0.000 0.865 340 R HN 0.729 nan 8.270 nan 0.000 0.447 341 H N -1.181 117.812 119.070 -0.129 0.000 2.486 341 H HA 0.329 4.885 4.556 0.000 0.000 0.284 341 H C -0.152 174.839 175.328 -0.562 0.000 1.103 341 H CA -0.119 55.769 56.048 -0.267 0.000 1.089 341 H CB 0.678 30.313 29.762 -0.212 0.000 1.603 341 H HN -0.033 nan 8.280 nan 0.000 0.557 342 S N -0.286 115.204 115.700 -0.350 0.000 2.648 342 S HA 0.179 4.649 4.470 0.000 0.000 0.305 342 S C -0.131 174.197 174.600 -0.455 0.000 1.094 342 S CA -0.779 57.152 58.200 -0.448 0.000 0.983 342 S CB 1.599 64.793 63.200 -0.010 0.000 1.101 342 S HN 0.315 nan 8.310 nan 0.000 0.514 343 W N 2.758 123.684 121.300 -0.623 0.000 1.496 343 W HA 0.373 5.033 4.660 0.000 0.000 0.422 343 W C -0.972 174.996 176.519 -0.918 0.000 0.638 343 W CA -0.663 56.171 57.345 -0.851 0.000 2.105 343 W CB -1.390 27.194 29.460 -1.459 0.000 1.639 343 W HN 0.553 nan 8.180 nan 0.000 0.304 344 Y N -0.779 119.525 120.300 0.007 0.000 2.605 344 Y HA 0.240 4.790 4.550 0.000 0.000 0.343 344 Y C 0.677 176.577 175.900 -0.001 0.000 1.036 344 Y CA -1.494 56.620 58.100 0.023 0.000 1.065 344 Y CB 1.177 39.645 38.460 0.013 0.000 1.288 344 Y HN -0.081 nan 8.280 nan 0.000 0.481 345 E N 1.258 121.565 120.200 0.178 0.000 2.415 345 E HA 0.342 4.692 4.350 0.000 0.000 0.263 345 E C 0.481 177.113 176.600 0.053 0.000 0.995 345 E CA 0.922 57.373 56.400 0.085 0.000 0.915 345 E CB 0.378 30.122 29.700 0.073 0.000 0.951 345 E HN 0.861 nan 8.360 nan 0.000 0.449 346 G N 2.363 111.174 108.800 0.018 0.000 2.584 346 G HA2 -0.137 3.823 3.960 0.000 0.000 0.229 346 G HA3 -0.137 3.823 3.960 0.000 0.000 0.229 346 G C 0.180 175.066 174.900 -0.022 0.000 1.320 346 G CA -0.144 44.953 45.100 -0.004 0.000 0.891 346 G HN 0.795 nan 8.290 nan 0.000 0.573 347 A N -0.824 121.975 122.820 -0.035 0.000 2.704 347 A HA 0.623 4.943 4.320 0.000 0.000 0.260 347 A C 0.373 177.921 177.584 -0.061 0.000 1.144 347 A CA 1.279 53.285 52.037 -0.051 0.000 0.985 347 A CB 0.286 19.254 19.000 -0.054 0.000 1.256 347 A HN 0.859 nan 8.150 nan 0.000 0.598 348 E N 1.365 121.523 120.200 -0.070 0.000 2.194 348 E HA 0.565 4.915 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 -0.293 56.044 56.400 -0.105 0.000 0.836 348 E CB 0.966 30.620 29.700 -0.076 0.000 1.070 348 E HN 0.447 nan 8.360 nan 0.000 0.401 349 A N 5.187 127.815 122.820 -0.321 0.000 2.445 349 A HA 0.344 4.664 4.320 0.000 0.000 0.242 349 A C -0.233 177.188 177.584 -0.272 0.000 1.075 349 A CA -0.193 51.556 52.037 -0.480 0.000 0.777 349 A CB 0.508 18.900 19.000 -1.014 0.000 1.013 349 A HN 0.606 nan 8.150 nan 0.000 0.493 350 R N 0.800 121.156 120.500 -0.240 0.000 2.621 350 R HA 0.253 4.593 4.340 0.000 0.000 0.284 350 R C -0.650 175.544 176.300 -0.176 0.000 0.998 350 R CA -0.664 55.340 56.100 -0.159 0.000 0.895 350 R CB 1.262 31.479 30.300 -0.139 0.000 1.195 350 R HN 0.973 nan 8.270 nan 0.000 0.450 351 H N 4.664 123.617 119.070 -0.196 0.000 2.848 351 H HA 0.064 4.620 4.556 0.000 0.000 0.341 351 H C -1.454 173.653 175.328 -0.368 0.000 1.060 351 H CA -0.975 54.908 56.048 -0.274 0.000 1.444 351 H CB 1.391 31.040 29.762 -0.190 0.000 1.446 351 H HN 0.166 nan 8.280 nan 0.000 0.583 352 P HA -0.131 nan 4.420 nan 0.000 0.222 352 P C 1.185 178.217 177.300 -0.447 0.000 1.147 352 P CA 0.899 63.439 63.100 -0.934 0.000 0.790 352 P CB -0.010 30.687 31.700 -1.672 0.000 0.780 353 W N 0.659 121.830 121.300 -0.215 0.000 2.937 353 W HA 0.088 4.748 4.660 0.000 0.000 0.245 353 W C 0.888 177.418 176.519 0.018 0.000 1.306 353 W CA 0.759 58.135 57.345 0.051 0.000 1.470 353 W CB -0.437 29.146 29.460 0.206 0.000 1.132 353 W HN 0.089 nan 8.180 nan 0.000 0.675 354 K N -0.828 119.683 120.400 0.185 0.000 2.758 354 K HA 0.284 4.604 4.320 0.000 0.000 0.208 354 K C 0.841 177.440 176.600 -0.001 0.000 1.091 354 K CA -0.233 56.102 56.287 0.079 0.000 1.059 354 K CB 0.706 33.248 32.500 0.070 0.000 0.801 354 K HN -0.166 nan 8.250 nan 0.000 0.470 355 G N 1.016 109.793 108.800 -0.038 0.000 2.569 355 G HA2 0.145 4.105 3.960 0.000 0.000 0.249 355 G HA3 0.145 4.105 3.960 0.000 0.000 0.249 355 G C -0.548 174.323 174.900 -0.048 0.000 1.216 355 G CA -0.122 44.924 45.100 -0.090 0.000 0.845 355 G HN 0.180 nan 8.290 nan 0.000 0.568 356 Q N -0.711 119.044 119.800 -0.076 0.000 2.331 356 Q HA 0.480 4.820 4.340 0.000 0.000 0.272 356 Q C -1.326 174.625 176.000 -0.083 0.000 1.062 356 Q CA -0.613 55.162 55.803 -0.047 0.000 0.806 356 Q CB 2.660 31.376 28.738 -0.038 0.000 1.312 356 Q HN 0.428 nan 8.270 nan 0.000 0.431 357 T N 2.704 117.254 114.554 -0.008 0.000 3.141 357 T HA 0.266 4.616 4.350 0.000 0.000 0.377 357 T C -0.855 173.949 174.700 0.174 0.000 1.258 357 T CA -0.477 61.636 62.100 0.022 0.000 1.263 357 T CB 0.351 69.285 68.868 0.110 0.000 1.066 357 T HN 0.418 nan 8.240 nan 0.000 0.546 358 Q N 3.219 123.156 119.800 0.229 0.000 2.700 358 Q HA 0.278 4.618 4.340 0.000 0.000 0.249 358 Q C -2.655 173.533 176.000 0.314 0.000 1.033 358 Q CA -2.144 53.794 55.803 0.225 0.000 0.804 358 Q CB 1.568 30.389 28.738 0.139 0.000 1.164 358 Q HN 0.314 nan 8.270 nan 0.000 0.500 359 P HA 0.026 nan 4.420 nan 0.000 0.268 359 P C -0.484 176.855 177.300 0.065 0.000 1.205 359 P CA -0.121 63.002 63.100 0.038 0.000 0.771 359 P CB 0.725 32.262 31.700 -0.272 0.000 0.858 360 K N 3.118 123.534 120.400 0.028 0.000 2.729 360 K HA 0.233 4.553 4.320 0.000 0.000 0.269 360 K C -2.177 174.402 176.600 -0.035 0.000 1.065 360 K CA -0.793 55.510 56.287 0.027 0.000 1.000 360 K CB -0.265 32.252 32.500 0.029 0.000 1.283 360 K HN 0.308 nan 8.250 nan 0.000 0.491 361 Y N 2.550 122.719 120.300 -0.219 0.000 2.304 361 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 361 Y C 1.034 176.676 175.900 -0.430 0.000 1.123 361 Y CA 0.498 58.251 58.100 -0.578 0.000 1.218 361 Y CB 1.423 39.583 38.460 -0.499 0.000 1.207 361 Y HN 0.655 nan 8.280 nan 0.000 0.495 362 T N 0.577 114.525 114.554 -1.010 0.000 3.111 362 T HA 0.256 4.607 4.350 0.000 0.000 0.284 362 T C -0.269 174.004 174.700 -0.712 0.000 0.983 362 T CA 0.114 61.888 62.100 -0.544 0.000 0.900 362 T CB -0.266 68.522 68.868 -0.133 0.000 1.132 362 T HN 0.718 nan 8.240 nan 0.000 0.531 363 D N 0.422 119.829 120.400 -1.654 0.000 10.579 363 D HA -0.170 4.470 4.640 0.000 0.000 0.361 363 D C -0.518 175.644 176.300 -0.230 0.000 3.052 363 D CA 0.204 53.590 54.000 -1.024 0.000 2.480 363 D CB -0.503 40.045 40.800 -0.420 0.000 1.162 363 D HN 0.425 nan 8.370 nan 0.000 0.997 364 L N 3.045 124.261 121.223 -0.011 0.000 2.500 364 L HA 0.075 4.415 4.340 0.000 0.000 0.272 364 L C 1.179 178.051 176.870 0.002 0.000 1.149 364 L CA 0.084 54.970 54.840 0.078 0.000 0.897 364 L CB -0.008 42.091 42.059 0.067 0.000 1.178 364 L HN 0.473 nan 8.230 nan 0.000 0.473 365 H N 0.271 119.398 119.070 0.094 0.000 3.080 365 H HA -0.136 4.420 4.556 0.000 0.000 0.254 365 H C 0.879 176.218 175.328 0.018 0.000 1.179 365 H CA 0.629 56.685 56.048 0.013 0.000 1.144 365 H CB -1.389 28.305 29.762 -0.112 0.000 1.261 365 H HN 0.813 nan 8.280 nan 0.000 0.333 366 G N 0.972 109.822 108.800 0.084 0.000 2.361 366 G HA2 0.271 4.231 3.960 0.000 0.000 0.260 366 G HA3 0.271 4.231 3.960 0.000 0.000 0.260 366 G C 0.372 175.294 174.900 0.036 0.000 1.261 366 G CA 0.702 45.817 45.100 0.026 0.000 0.897 366 G HN 0.384 nan 8.290 nan 0.000 0.499 367 D N 1.506 121.923 120.400 0.029 0.000 2.811 367 D HA -0.216 4.424 4.640 0.000 0.000 0.231 367 D C 0.819 177.149 176.300 0.051 0.000 1.157 367 D CA 1.604 55.618 54.000 0.023 0.000 0.716 367 D CB -0.846 39.950 40.800 -0.006 0.000 1.077 367 D HN 0.687 nan 8.370 nan 0.000 0.428 368 D N -1.529 118.942 120.400 0.118 0.000 3.041 368 D HA -0.241 4.399 4.640 0.000 0.000 0.220 368 D C -0.503 175.963 176.300 0.277 0.000 1.157 368 D CA 1.101 55.248 54.000 0.245 0.000 0.876 368 D CB -0.730 40.229 40.800 0.265 0.000 1.107 368 D HN 0.668 nan 8.370 nan 0.000 0.422 369 R N -0.111 120.428 120.500 0.064 0.000 2.514 369 R HA 0.536 4.876 4.340 0.000 0.000 0.301 369 R C 0.363 176.362 176.300 -0.503 0.000 0.962 369 R CA -0.636 55.307 56.100 -0.261 0.000 0.882 369 R CB 1.023 31.118 30.300 -0.342 0.000 1.143 369 R HN 0.258 nan 8.270 nan 0.000 0.452 370 Y N -1.820 117.887 120.300 -0.988 0.000 2.888 370 Y HA 0.486 5.036 4.550 0.000 0.000 0.260 370 Y C -0.526 174.517 175.900 -1.429 0.000 1.113 370 Y CA -0.725 56.717 58.100 -1.096 0.000 1.237 370 Y CB 0.624 38.627 38.460 -0.762 0.000 1.307 370 Y HN 0.391 nan 8.280 nan 0.000 0.580 371 S N -0.680 113.777 115.700 -2.073 0.000 2.547 371 S HA 0.287 4.757 4.470 0.000 0.000 0.270 371 S C -1.107 172.986 174.600 -0.845 0.000 1.150 371 S CA -0.648 56.851 58.200 -1.168 0.000 0.850 371 S CB 0.381 63.216 63.200 -0.608 0.000 1.118 371 S HN 0.412 nan 8.310 nan 0.000 0.461 372 W N 2.519 123.825 121.300 0.010 0.000 3.047 372 W HA 0.305 4.965 4.660 0.000 0.000 0.250 372 W C 0.955 177.595 176.519 0.200 0.000 1.314 372 W CA -0.357 57.089 57.345 0.169 0.000 1.540 372 W CB 0.208 29.870 29.460 0.337 0.000 1.127 372 W HN 0.284 nan 8.180 nan 0.000 0.679 373 M N 1.304 121.053 119.600 0.248 0.000 2.235 373 M HA 0.134 4.614 4.480 0.000 0.000 0.351 373 M C 0.603 176.986 176.300 0.138 0.000 1.178 373 M CA 0.194 55.605 55.300 0.185 0.000 1.143 373 M CB 0.904 33.554 32.600 0.084 0.000 1.530 373 M HN -0.210 nan 8.290 nan 0.000 0.461 374 K N 1.249 121.711 120.400 0.103 0.000 2.149 374 K HA 0.459 4.779 4.320 0.000 0.000 0.245 374 K C -0.257 176.310 176.600 -0.056 0.000 1.024 374 K CA -0.397 55.885 56.287 -0.008 0.000 0.899 374 K CB 0.513 32.940 32.500 -0.123 0.000 1.038 374 K HN 0.744 nan 8.250 nan 0.000 0.496 375 A N 2.620 125.407 122.820 -0.056 0.000 2.536 375 A HA 0.362 4.682 4.320 0.000 0.000 0.329 375 A C -2.518 175.004 177.584 -0.103 0.000 1.321 375 A CA -1.760 50.237 52.037 -0.067 0.000 0.804 375 A CB 0.256 19.240 19.000 -0.026 0.000 1.126 375 A HN 0.309 nan 8.150 nan 0.000 0.480 376 P HA 0.314 nan 4.420 nan 0.000 0.271 376 P C -0.485 176.641 177.300 -0.290 0.000 1.216 376 P CA 0.035 62.779 63.100 -0.594 0.000 0.771 376 P CB 0.657 31.393 31.700 -1.606 0.000 0.864 377 R N 2.293 122.789 120.500 -0.007 0.000 2.686 377 R HA 0.404 4.744 4.340 0.000 0.000 0.283 377 R C -1.350 175.262 176.300 0.519 0.000 0.978 377 R CA -0.824 55.453 56.100 0.296 0.000 0.897 377 R CB 1.743 32.144 30.300 0.168 0.000 1.192 377 R HN 0.507 nan 8.270 nan 0.000 0.457 378 Y N 2.711 123.333 120.300 0.537 0.000 2.334 378 Y HA 0.211 4.761 4.550 0.000 0.000 0.336 378 Y C 0.705 176.842 175.900 0.396 0.000 0.960 378 Y CA -0.240 58.159 58.100 0.498 0.000 1.164 378 Y CB 0.913 39.638 38.460 0.440 0.000 1.155 378 Y HN 0.750 nan 8.280 nan 0.000 0.478 379 M N 5.514 125.037 119.600 -0.128 0.000 2.333 379 M HA -0.315 4.165 4.480 0.000 0.000 0.199 379 M C 1.114 177.468 176.300 0.089 0.000 0.376 379 M CA 1.442 56.722 55.300 -0.033 0.000 0.440 379 M CB -1.700 30.902 32.600 0.004 0.000 1.506 379 M HN 1.177 nan 8.290 nan 0.000 0.889 380 G N -1.111 107.772 108.800 0.137 0.000 2.184 380 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 380 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 380 G C -0.104 174.876 174.900 0.133 0.000 0.975 380 G CA 0.689 45.863 45.100 0.124 0.000 0.642 380 G HN 0.566 nan 8.290 nan 0.000 0.536 381 E N 0.949 121.299 120.200 0.250 0.000 2.202 381 E HA 0.462 4.812 4.350 0.000 0.000 0.272 381 E C -2.536 174.225 176.600 0.267 0.000 0.951 381 E CA -2.044 54.506 56.400 0.249 0.000 0.813 381 E CB 2.056 31.989 29.700 0.388 0.000 1.151 381 E HN 0.184 nan 8.360 nan 0.000 0.398 382 P HA 0.206 nan 4.420 nan 0.000 0.281 382 P C -0.621 176.758 177.300 0.132 0.000 1.252 382 P CA -0.197 62.997 63.100 0.157 0.000 0.778 382 P CB 0.567 32.303 31.700 0.060 0.000 0.895 383 M N 1.500 121.213 119.600 0.188 0.000 2.259 383 M HA 0.350 4.830 4.480 0.000 0.000 0.304 383 M C 0.198 176.473 176.300 -0.042 0.000 1.019 383 M CA -0.970 54.318 55.300 -0.019 0.000 0.922 383 M CB 1.628 34.131 32.600 -0.161 0.000 1.600 383 M HN 0.401 nan 8.290 nan 0.000 0.433 384 E N 1.411 121.505 120.200 -0.176 0.000 2.360 384 E HA 0.315 4.665 4.350 0.000 0.000 0.269 384 E C -0.862 175.707 176.600 -0.052 0.000 1.022 384 E CA 0.275 56.643 56.400 -0.054 0.000 0.887 384 E CB 0.999 30.685 29.700 -0.023 0.000 0.990 384 E HN 0.681 nan 8.360 nan 0.000 0.426 385 T N 2.097 116.647 114.554 -0.007 0.000 2.887 385 T HA 0.760 5.110 4.350 0.000 0.000 0.292 385 T C -0.386 174.321 174.700 0.012 0.000 1.087 385 T CA 0.412 62.450 62.100 -0.104 0.000 1.009 385 T CB 1.400 70.050 68.868 -0.365 0.000 1.203 385 T HN 0.900 nan 8.240 nan 0.000 0.518 386 G N 2.126 110.901 108.800 -0.042 0.000 2.362 386 G HA2 -0.005 3.955 3.960 0.000 0.000 0.517 386 G HA3 -0.005 3.955 3.960 0.000 0.000 0.517 386 G C -2.500 172.403 174.900 0.006 0.000 1.256 386 G CA -0.156 44.952 45.100 0.015 0.000 1.027 386 G HN 0.567 nan 8.290 nan 0.000 0.491 387 P HA -0.015 nan 4.420 nan 0.000 0.215 387 P C 2.227 179.475 177.300 -0.087 0.000 1.153 387 P CA 1.147 64.231 63.100 -0.027 0.000 0.853 387 P CB 0.099 31.761 31.700 -0.064 0.000 0.788 388 L N -1.161 120.030 121.223 -0.054 0.000 2.093 388 L HA -0.143 4.197 4.340 0.000 0.000 0.208 388 L C 2.143 178.941 176.870 -0.120 0.000 1.085 388 L CA 1.770 56.551 54.840 -0.098 0.000 0.755 388 L CB -0.829 41.224 42.059 -0.010 0.000 0.904 388 L HN -0.030 nan 8.230 nan 0.000 0.435 389 A N -0.641 122.198 122.820 0.032 0.000 1.898 389 A HA -0.294 4.026 4.320 0.000 0.000 0.216 389 A C 2.156 179.683 177.584 -0.094 0.000 1.181 389 A CA 1.772 53.834 52.037 0.042 0.000 0.620 389 A CB -0.539 18.538 19.000 0.129 0.000 0.819 389 A HN 0.566 nan 8.150 nan 0.000 0.442 390 Q N -0.364 119.347 119.800 -0.149 0.000 2.084 390 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 390 Q C 1.919 177.733 176.000 -0.311 0.000 0.978 390 Q CA 2.015 57.666 55.803 -0.254 0.000 0.844 390 Q CB -0.215 28.327 28.738 -0.327 0.000 0.898 390 Q HN 0.366 nan 8.270 nan 0.000 0.426 391 V N 0.796 120.534 119.914 -0.293 0.000 2.307 391 V HA -0.259 3.861 4.120 0.000 0.000 0.245 391 V C 2.300 178.252 176.094 -0.236 0.000 1.045 391 V CA 1.577 63.711 62.300 -0.276 0.000 1.024 391 V CB -0.465 31.210 31.823 -0.247 0.000 0.651 391 V HN 0.418 nan 8.190 nan 0.000 0.449 392 L N -0.818 120.211 121.223 -0.324 0.000 2.093 392 L HA -0.152 4.188 4.340 0.000 0.000 0.208 392 L C 2.326 179.076 176.870 -0.200 0.000 1.085 392 L CA 1.595 56.145 54.840 -0.484 0.000 0.755 392 L CB -0.434 41.094 42.059 -0.885 0.000 0.904 392 L HN 0.283 nan 8.230 nan 0.000 0.435 393 I N -0.275 120.290 120.570 -0.008 0.000 2.286 393 I HA -0.213 3.957 4.170 0.000 0.000 0.245 393 I C 2.800 178.958 176.117 0.069 0.000 1.104 393 I CA 0.971 62.352 61.300 0.135 0.000 1.397 393 I CB -0.368 37.681 38.000 0.080 0.000 1.072 393 I HN 0.162 nan 8.210 nan 0.000 0.417 394 A N 0.274 123.089 122.820 -0.009 0.000 1.902 394 A HA -0.296 4.024 4.320 0.000 0.000 0.217 394 A C 2.295 179.914 177.584 0.058 0.000 1.181 394 A CA 1.555 53.601 52.037 0.015 0.000 0.623 394 A CB -1.150 17.787 19.000 -0.104 0.000 0.818 394 A HN 0.508 nan 8.150 nan 0.000 0.443 395 Y N 1.238 121.478 120.300 -0.099 0.000 2.114 395 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 395 Y C 2.697 178.569 175.900 -0.046 0.000 1.165 395 Y CA 2.201 60.246 58.100 -0.091 0.000 1.148 395 Y CB -0.175 38.172 38.460 -0.188 0.000 0.972 395 Y HN 0.316 nan 8.280 nan 0.000 0.504 396 S N -0.211 115.621 115.700 0.220 0.000 2.481 396 S HA -0.162 4.308 4.470 0.000 0.000 0.231 396 S C 1.466 176.139 174.600 0.121 0.000 0.996 396 S CA 1.092 59.415 58.200 0.205 0.000 0.942 396 S CB -0.217 63.166 63.200 0.305 0.000 0.768 396 S HN 0.576 nan 8.310 nan 0.000 0.520 397 Q N 0.048 119.899 119.800 0.085 0.000 2.403 397 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 397 Q C 1.235 177.235 176.000 0.001 0.000 0.932 397 Q CA 0.316 56.148 55.803 0.049 0.000 0.945 397 Q CB 0.250 29.021 28.738 0.055 0.000 1.045 397 Q HN 0.576 nan 8.270 nan 0.000 0.511 398 G N 1.162 109.938 108.800 -0.040 0.000 2.132 398 G HA2 -0.323 3.637 3.960 0.000 0.000 0.234 398 G HA3 -0.323 3.637 3.960 0.000 0.000 0.234 398 G C -0.296 174.537 174.900 -0.112 0.000 0.989 398 G CA 0.047 45.084 45.100 -0.105 0.000 0.676 398 G HN 0.601 nan 8.290 nan 0.000 0.522 399 H N 1.222 120.186 119.070 -0.177 0.000 3.184 399 H HA 0.307 4.863 4.556 0.000 0.000 0.274 399 H C -0.633 174.578 175.328 -0.194 0.000 0.962 399 H CA -0.208 55.724 56.048 -0.194 0.000 1.441 399 H CB 0.989 30.646 29.762 -0.176 0.000 1.518 399 H HN 0.157 nan 8.280 nan 0.000 0.539 400 P HA -0.150 nan 4.420 nan 0.000 0.219 400 P C 1.059 178.372 177.300 0.022 0.000 1.150 400 P CA 1.065 64.107 63.100 -0.097 0.000 0.814 400 P CB 0.374 32.005 31.700 -0.114 0.000 0.787 401 K N -0.438 120.061 120.400 0.165 0.000 2.062 401 K HA 0.009 4.329 4.320 0.000 0.000 0.205 401 K C 2.056 178.766 176.600 0.184 0.000 1.051 401 K CA 0.912 57.327 56.287 0.213 0.000 0.941 401 K CB -1.238 31.463 32.500 0.335 0.000 0.719 401 K HN 0.073 nan 8.250 nan 0.000 0.440 402 V N 2.272 122.324 119.914 0.230 0.000 2.343 402 V HA -0.241 3.879 4.120 0.000 0.000 0.247 402 V C 2.597 178.720 176.094 0.048 0.000 1.051 402 V CA 1.834 64.165 62.300 0.051 0.000 1.036 402 V CB -0.448 31.316 31.823 -0.098 0.000 0.654 402 V HN 0.381 nan 8.190 nan 0.000 0.451 403 K N 0.533 120.891 120.400 -0.070 0.000 2.057 403 K HA -0.153 4.167 4.320 0.000 0.000 0.207 403 K C 2.163 178.746 176.600 -0.028 0.000 1.049 403 K CA 1.566 57.700 56.287 -0.254 0.000 0.931 403 K CB -0.339 31.818 32.500 -0.572 0.000 0.714 403 K HN 0.396 nan 8.250 nan 0.000 0.440 404 A N 0.924 123.736 122.820 -0.013 0.000 1.902 404 A HA -0.113 4.207 4.320 0.000 0.000 0.217 404 A C 2.222 179.820 177.584 0.024 0.000 1.181 404 A CA 1.760 53.802 52.037 0.009 0.000 0.623 404 A CB -0.705 18.303 19.000 0.013 0.000 0.818 404 A HN 0.328 nan 8.150 nan 0.000 0.443 405 V N -0.381 119.552 119.914 0.033 0.000 2.878 405 V HA -0.075 4.045 4.120 0.000 0.000 0.250 405 V C 2.389 178.484 176.094 0.002 0.000 1.075 405 V CA 2.547 64.852 62.300 0.008 0.000 1.096 405 V CB -0.952 30.869 31.823 -0.002 0.000 0.724 405 V HN 0.723 nan 8.190 nan 0.000 0.467 406 T N -2.408 112.172 114.554 0.042 0.000 2.821 406 T HA -0.180 4.170 4.350 0.000 0.000 0.267 406 T C 1.618 176.324 174.700 0.011 0.000 1.046 406 T CA 1.610 63.714 62.100 0.006 0.000 1.139 406 T CB -0.646 68.218 68.868 -0.007 0.000 0.871 406 T HN 0.480 nan 8.240 nan 0.000 0.454 407 D N 1.889 122.342 120.400 0.089 0.000 2.144 407 D HA 0.050 4.690 4.640 0.000 0.000 0.199 407 D C 2.442 178.742 176.300 -0.001 0.000 0.984 407 D CA 1.447 55.478 54.000 0.052 0.000 0.834 407 D CB -0.642 40.206 40.800 0.080 0.000 0.955 407 D HN 0.608 nan 8.370 nan 0.000 0.465 408 A N 0.400 123.215 122.820 -0.008 0.000 1.930 408 A HA -0.106 4.214 4.320 0.000 0.000 0.217 408 A C 2.507 180.063 177.584 -0.047 0.000 1.175 408 A CA 0.994 53.015 52.037 -0.026 0.000 0.627 408 A CB -0.636 18.348 19.000 -0.027 0.000 0.815 408 A HN 0.139 nan 8.150 nan 0.000 0.443 409 V N -0.156 119.721 119.914 -0.062 0.000 2.295 409 V HA -0.212 3.908 4.120 0.000 0.000 0.246 409 V C 2.497 178.542 176.094 -0.083 0.000 1.049 409 V CA 1.735 63.983 62.300 -0.087 0.000 1.024 409 V CB -0.716 31.040 31.823 -0.113 0.000 0.648 409 V HN 0.468 nan 8.190 nan 0.000 0.447 410 L N 0.396 121.568 121.223 -0.084 0.000 2.042 410 L HA -0.139 4.201 4.340 0.000 0.000 0.210 410 L C 2.595 179.429 176.870 -0.060 0.000 1.076 410 L CA 2.406 57.195 54.840 -0.084 0.000 0.749 410 L CB -1.571 40.429 42.059 -0.099 0.000 0.893 410 L HN 0.330 nan 8.230 nan 0.000 0.432 411 A N -0.974 121.819 122.820 -0.046 0.000 1.898 411 A HA -0.229 4.091 4.320 0.000 0.000 0.216 411 A C 2.373 179.935 177.584 -0.037 0.000 1.181 411 A CA 1.756 53.772 52.037 -0.035 0.000 0.620 411 A CB -0.405 18.579 19.000 -0.026 0.000 0.819 411 A HN 0.314 nan 8.150 nan 0.000 0.442 412 K N 0.183 120.556 120.400 -0.044 0.000 2.057 412 K HA 0.005 4.325 4.320 0.000 0.000 0.207 412 K C 1.598 178.174 176.600 -0.041 0.000 1.049 412 K CA 1.480 57.740 56.287 -0.044 0.000 0.931 412 K CB -0.526 31.941 32.500 -0.054 0.000 0.714 412 K HN 0.443 nan 8.250 nan 0.000 0.440 413 L N -0.688 120.506 121.223 -0.047 0.000 2.395 413 L HA 0.112 4.452 4.340 0.000 0.000 0.218 413 L C 1.029 177.881 176.870 -0.031 0.000 1.130 413 L CA 0.557 55.374 54.840 -0.039 0.000 0.826 413 L CB -0.412 41.618 42.059 -0.048 0.000 0.941 413 L HN 0.603 nan 8.230 nan 0.000 0.451 414 G N 1.066 109.846 108.800 -0.033 0.000 2.225 414 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 414 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 414 G C 0.056 174.938 174.900 -0.030 0.000 1.060 414 G CA 0.324 45.407 45.100 -0.028 0.000 0.833 414 G HN 0.298 nan 8.290 nan 0.000 0.498 415 V N -2.620 117.271 119.914 -0.039 0.000 2.960 415 V HA 1.029 5.149 4.120 0.000 0.000 0.315 415 V C 0.860 176.921 176.094 -0.055 0.000 1.087 415 V CA -0.304 61.970 62.300 -0.043 0.000 0.982 415 V CB 1.797 33.592 31.823 -0.046 0.000 1.039 415 V HN 1.228 nan 8.190 nan 0.000 0.437 416 G N 0.787 109.556 108.800 -0.052 0.000 2.528 416 G HA2 0.566 4.526 3.960 0.000 0.000 0.289 416 G HA3 0.566 4.526 3.960 0.000 0.000 0.289 416 G C -1.419 173.421 174.900 -0.099 0.000 1.192 416 G CA -1.018 44.045 45.100 -0.061 0.000 0.921 416 G HN 0.678 nan 8.290 nan 0.000 0.512 417 P HA -0.073 nan 4.420 nan 0.000 0.220 417 P C 0.948 178.130 177.300 -0.196 0.000 1.148 417 P CA 1.053 64.019 63.100 -0.224 0.000 0.803 417 P CB 0.238 31.791 31.700 -0.246 0.000 0.782 418 E N 0.661 120.841 120.200 -0.033 0.000 2.333 418 E HA -0.060 4.290 4.350 0.000 0.000 0.198 418 E C 2.110 178.740 176.600 0.050 0.000 1.007 418 E CA 1.067 57.545 56.400 0.130 0.000 0.845 418 E CB -1.182 28.614 29.700 0.161 0.000 0.766 418 E HN 0.224 nan 8.360 nan 0.000 0.507 419 A N 0.997 123.784 122.820 -0.056 0.000 2.076 419 A HA -0.129 4.192 4.320 0.000 0.000 0.220 419 A C 2.026 179.536 177.584 -0.124 0.000 1.160 419 A CA 0.964 52.963 52.037 -0.064 0.000 0.653 419 A CB -0.601 18.354 19.000 -0.075 0.000 0.801 419 A HN 0.278 nan 8.150 nan 0.000 0.455 420 L N -1.872 119.171 121.223 -0.301 0.000 2.376 420 L HA -0.020 4.320 4.340 0.000 0.000 0.219 420 L C 0.228 176.858 176.870 -0.399 0.000 1.133 420 L CA 0.178 54.757 54.840 -0.435 0.000 0.816 420 L CB -0.269 41.377 42.059 -0.688 0.000 0.933 420 L HN 0.322 nan 8.230 nan 0.000 0.449 421 F N 0.746 120.681 119.950 -0.026 0.000 2.640 421 F HA 0.213 4.740 4.527 0.000 0.000 0.354 421 F C 0.743 176.591 175.800 0.079 0.000 1.213 421 F CA -0.397 57.644 58.000 0.067 0.000 1.314 421 F CB -0.450 38.614 39.000 0.107 0.000 1.679 421 F HN -0.022 nan 8.300 nan 0.000 0.622 422 S N -2.255 113.547 115.700 0.170 0.000 2.615 422 S HA 0.270 4.740 4.470 0.000 0.000 0.268 422 S C 0.524 175.205 174.600 0.135 0.000 1.146 422 S CA -0.690 57.605 58.200 0.158 0.000 0.818 422 S CB 1.176 64.445 63.200 0.115 0.000 1.111 422 S HN -0.002 nan 8.310 nan 0.000 0.465 423 T N 1.431 116.117 114.554 0.220 0.000 2.684 423 T HA -0.085 4.265 4.350 0.000 0.000 0.267 423 T C 1.730 176.561 174.700 0.217 0.000 1.036 423 T CA 1.589 63.833 62.100 0.240 0.000 1.148 423 T CB -0.500 68.673 68.868 0.508 0.000 0.863 423 T HN 0.534 nan 8.240 nan 0.000 0.436 424 L N 1.026 122.408 121.223 0.265 0.000 2.046 424 L HA -0.053 4.287 4.340 0.000 0.000 0.208 424 L C 2.612 179.508 176.870 0.044 0.000 1.077 424 L CA 2.253 57.191 54.840 0.163 0.000 0.747 424 L CB -1.460 40.718 42.059 0.198 0.000 0.896 424 L HN 0.400 nan 8.230 nan 0.000 0.432 425 G N -0.442 108.364 108.800 0.011 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 1.774 176.614 174.900 -0.100 0.000 1.150 425 G CA 0.694 45.743 45.100 -0.085 0.000 0.776 425 G HN 0.392 nan 8.290 nan 0.000 0.542 426 R N -0.111 120.354 120.500 -0.059 0.000 2.075 426 R HA -0.067 4.273 4.340 0.000 0.000 0.232 426 R C 2.589 178.856 176.300 -0.054 0.000 1.126 426 R CA 1.862 57.912 56.100 -0.083 0.000 0.963 426 R CB -0.513 29.699 30.300 -0.146 0.000 0.858 426 R HN 0.307 nan 8.270 nan 0.000 0.435 427 T N 0.610 115.177 114.554 0.022 0.000 2.746 427 T HA -0.113 4.237 4.350 0.000 0.000 0.267 427 T C 1.830 176.520 174.700 -0.017 0.000 1.039 427 T CA 1.357 63.510 62.100 0.089 0.000 1.142 427 T CB -0.292 68.670 68.868 0.157 0.000 0.866 427 T HN 0.452 nan 8.240 nan 0.000 0.444 428 A N 1.468 124.241 122.820 -0.079 0.000 1.902 428 A HA 0.193 4.513 4.320 0.000 0.000 0.217 428 A C 2.661 180.148 177.584 -0.161 0.000 1.181 428 A CA 1.736 53.687 52.037 -0.145 0.000 0.623 428 A CB -1.089 17.825 19.000 -0.143 0.000 0.818 428 A HN 0.505 nan 8.150 nan 0.000 0.443 429 A N -0.206 122.523 122.820 -0.151 0.000 1.933 429 A HA -0.182 4.138 4.320 0.000 0.000 0.218 429 A C 2.223 179.721 177.584 -0.144 0.000 1.175 429 A CA 1.786 53.725 52.037 -0.163 0.000 0.628 429 A CB -0.504 18.390 19.000 -0.177 0.000 0.814 429 A HN 0.579 nan 8.150 nan 0.000 0.444 430 R N -0.554 119.858 120.500 -0.146 0.000 2.091 430 R HA -0.117 4.223 4.340 0.000 0.000 0.238 430 R C 2.232 178.455 176.300 -0.128 0.000 1.136 430 R CA 1.701 57.665 56.100 -0.226 0.000 0.959 430 R CB -0.691 29.461 30.300 -0.246 0.000 0.856 430 R HN 0.446 nan 8.270 nan 0.000 0.437 431 G N 0.881 109.583 108.800 -0.163 0.000 2.402 431 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 431 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 431 G C 1.473 176.231 174.900 -0.237 0.000 1.162 431 G CA 0.859 45.729 45.100 -0.383 0.000 0.777 431 G HN 0.278 nan 8.290 nan 0.000 0.539 432 I N 0.780 121.246 120.570 -0.173 0.000 2.163 432 I HA -0.222 3.948 4.170 0.000 0.000 0.243 432 I C 2.723 178.826 176.117 -0.024 0.000 1.085 432 I CA 1.849 63.085 61.300 -0.106 0.000 1.347 432 I CB -0.208 37.724 38.000 -0.113 0.000 1.044 432 I HN 0.366 nan 8.210 nan 0.000 0.408 433 E N 0.533 120.731 120.200 -0.005 0.000 2.153 433 E HA -0.204 4.146 4.350 0.000 0.000 0.194 433 E C 1.975 178.702 176.600 0.213 0.000 0.988 433 E CA 1.803 58.248 56.400 0.073 0.000 0.811 433 E CB 0.000 29.736 29.700 0.059 0.000 0.746 433 E HN 0.425 nan 8.360 nan 0.000 0.466 434 T N 0.687 115.403 114.554 0.270 0.000 2.746 434 T HA -0.101 4.249 4.350 0.000 0.000 0.267 434 T C 1.914 176.742 174.700 0.214 0.000 1.039 434 T CA 1.379 63.688 62.100 0.347 0.000 1.142 434 T CB -0.309 68.829 68.868 0.451 0.000 0.866 434 T HN 0.373 nan 8.240 nan 0.000 0.444 435 A N 0.932 123.812 122.820 0.099 0.000 1.902 435 A HA -0.025 4.295 4.320 0.000 0.000 0.217 435 A C 2.593 180.257 177.584 0.134 0.000 1.181 435 A CA 1.263 53.343 52.037 0.071 0.000 0.623 435 A CB -0.979 18.011 19.000 -0.017 0.000 0.818 435 A HN 0.348 nan 8.150 nan 0.000 0.443 436 V N 0.163 120.175 119.914 0.164 0.000 2.307 436 V HA -0.243 3.877 4.120 0.000 0.000 0.245 436 V C 2.410 178.670 176.094 0.278 0.000 1.045 436 V CA 1.998 64.445 62.300 0.245 0.000 1.024 436 V CB -0.630 31.378 31.823 0.307 0.000 0.651 436 V HN 0.568 nan 8.190 nan 0.000 0.449 437 I N 0.411 121.144 120.570 0.273 0.000 2.315 437 I HA -0.205 3.965 4.170 0.000 0.000 0.248 437 I C 2.647 178.860 176.117 0.159 0.000 1.117 437 I CA 1.284 62.685 61.300 0.167 0.000 1.404 437 I CB -0.571 37.498 38.000 0.116 0.000 1.071 437 I HN 0.281 nan 8.210 nan 0.000 0.419 438 A N 0.393 123.356 122.820 0.237 0.000 1.908 438 A HA -0.285 4.035 4.320 0.000 0.000 0.218 438 A C 2.323 180.163 177.584 0.426 0.000 1.181 438 A CA 2.093 54.336 52.037 0.344 0.000 0.627 438 A CB -0.620 18.527 19.000 0.245 0.000 0.818 438 A HN 0.506 nan 8.150 nan 0.000 0.445 439 E N -1.882 118.484 120.200 0.276 0.000 2.072 439 E HA -0.213 4.137 4.350 0.000 0.000 0.191 439 E C 1.834 178.528 176.600 0.157 0.000 0.985 439 E CA 1.179 57.737 56.400 0.263 0.000 0.801 439 E CB -0.293 29.522 29.700 0.191 0.000 0.750 439 E HN 0.676 nan 8.360 nan 0.000 0.452 440 Y N 0.603 120.828 120.300 -0.125 0.000 2.352 440 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 440 Y C 1.946 177.576 175.900 -0.451 0.000 1.136 440 Y CA 0.810 58.643 58.100 -0.444 0.000 1.227 440 Y CB -0.183 37.714 38.460 -0.938 0.000 0.991 440 Y HN -0.089 nan 8.280 nan 0.000 0.545 441 V N -0.218 119.442 119.914 -0.423 0.000 2.392 441 V HA -0.313 3.807 4.120 0.000 0.000 0.249 441 V C 2.572 178.153 176.094 -0.855 0.000 1.059 441 V CA 1.998 63.937 62.300 -0.602 0.000 1.051 441 V CB -1.462 30.088 31.823 -0.456 0.000 0.658 441 V HN 0.602 nan 8.190 nan 0.000 0.455 442 G N -0.543 107.755 108.800 -0.837 0.000 2.422 442 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 442 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 442 G C 1.646 176.271 174.900 -0.457 0.000 1.146 442 G CA 1.156 45.765 45.100 -0.819 0.000 0.769 442 G HN 0.399 nan 8.290 nan 0.000 0.547 443 V N 1.126 120.787 119.914 -0.422 0.000 2.307 443 V HA -0.201 3.919 4.120 0.000 0.000 0.245 443 V C 2.906 178.713 176.094 -0.478 0.000 1.045 443 V CA 2.034 64.107 62.300 -0.378 0.000 1.024 443 V CB -0.455 31.165 31.823 -0.338 0.000 0.651 443 V HN 0.360 nan 8.190 nan 0.000 0.449 444 M N -0.910 118.248 119.600 -0.736 0.000 2.108 444 M HA -0.219 4.261 4.480 0.000 0.000 0.261 444 M C 2.276 178.343 176.300 -0.388 0.000 1.066 444 M CA 1.890 56.874 55.300 -0.526 0.000 1.107 444 M CB -0.472 31.785 32.600 -0.571 0.000 1.356 444 M HN 0.293 nan 8.290 nan 0.000 0.406 445 L N -0.093 120.894 121.223 -0.393 0.000 2.046 445 L HA -0.256 4.084 4.340 0.000 0.000 0.208 445 L C 2.569 179.309 176.870 -0.217 0.000 1.077 445 L CA 1.624 56.313 54.840 -0.252 0.000 0.747 445 L CB -0.376 41.516 42.059 -0.278 0.000 0.896 445 L HN 0.336 nan 8.230 nan 0.000 0.432 446 Q N 0.408 120.064 119.800 -0.240 0.000 2.084 446 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 446 Q C 1.913 177.774 176.000 -0.231 0.000 0.978 446 Q CA 1.826 57.516 55.803 -0.187 0.000 0.844 446 Q CB -0.030 28.623 28.738 -0.140 0.000 0.898 446 Q HN 0.482 nan 8.270 nan 0.000 0.426 447 E N -1.249 118.774 120.200 -0.295 0.000 2.110 447 E HA -0.212 4.138 4.350 0.000 0.000 0.193 447 E C 1.757 177.986 176.600 -0.618 0.000 0.988 447 E CA 1.117 57.304 56.400 -0.356 0.000 0.804 447 E CB -0.317 29.230 29.700 -0.256 0.000 0.745 447 E HN 0.541 nan 8.360 nan 0.000 0.458 448 Y N 1.990 121.705 120.300 -0.975 0.000 2.114 448 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 448 Y C 2.098 177.737 175.900 -0.435 0.000 1.143 448 Y CA 1.546 59.103 58.100 -0.904 0.000 1.135 448 Y CB 0.146 38.193 38.460 -0.689 0.000 0.980 448 Y HN -0.151 nan 8.280 nan 0.000 0.499 449 K N 0.129 120.256 120.400 -0.455 0.000 2.074 449 K HA -0.215 4.105 4.320 0.000 0.000 0.209 449 K C 1.558 177.987 176.600 -0.286 0.000 1.048 449 K CA 1.823 57.873 56.287 -0.394 0.000 0.926 449 K CB -0.249 32.111 32.500 -0.233 0.000 0.713 449 K HN 0.388 nan 8.250 nan 0.000 0.444 450 D N 0.306 120.568 120.400 -0.230 0.000 2.123 450 D HA -0.185 4.455 4.640 0.000 0.000 0.196 450 D C 1.606 177.827 176.300 -0.131 0.000 0.992 450 D CA 0.967 54.877 54.000 -0.150 0.000 0.833 450 D CB -0.416 40.317 40.800 -0.112 0.000 0.954 450 D HN 0.260 nan 8.370 nan 0.000 0.455 451 N N 0.445 119.053 118.700 -0.154 0.000 2.142 451 N HA -0.097 4.643 4.740 0.000 0.000 0.186 451 N C 2.027 177.485 175.510 -0.088 0.000 1.023 451 N CA 0.484 53.498 53.050 -0.060 0.000 0.852 451 N CB 0.039 38.553 38.487 0.045 0.000 0.998 451 N HN 0.128 nan 8.380 nan 0.000 0.424 452 I N 1.310 121.762 120.570 -0.197 0.000 2.264 452 I HA -0.236 3.934 4.170 0.000 0.000 0.248 452 I C 2.448 178.494 176.117 -0.118 0.000 1.111 452 I CA 1.088 62.277 61.300 -0.184 0.000 1.382 452 I CB -0.307 37.495 38.000 -0.330 0.000 1.060 452 I HN 0.158 nan 8.210 nan 0.000 0.418 453 A N 0.526 123.272 122.820 -0.123 0.000 2.067 453 A HA -0.161 4.159 4.320 0.000 0.000 0.219 453 A C 2.140 179.692 177.584 -0.053 0.000 1.158 453 A CA 1.220 53.207 52.037 -0.083 0.000 0.661 453 A CB -0.382 18.568 19.000 -0.084 0.000 0.801 453 A HN 0.360 nan 8.150 nan 0.000 0.452 454 K N -1.261 119.112 120.400 -0.045 0.000 2.525 454 K HA 0.166 4.486 4.320 0.000 0.000 0.192 454 K C 1.016 177.608 176.600 -0.013 0.000 1.029 454 K CA 0.489 56.763 56.287 -0.021 0.000 1.029 454 K CB -0.092 32.404 32.500 -0.007 0.000 0.814 454 K HN 0.655 nan 8.250 nan 0.000 0.503 455 G N 2.412 111.200 108.800 -0.020 0.000 2.141 455 G HA2 -0.215 3.745 3.960 0.000 0.000 0.231 455 G HA3 -0.215 3.745 3.960 0.000 0.000 0.231 455 G C -0.509 174.394 174.900 0.005 0.000 0.984 455 G CA -0.037 45.058 45.100 -0.009 0.000 0.660 455 G HN 0.365 nan 8.290 nan 0.000 0.525 456 D N 1.099 121.503 120.400 0.007 0.000 2.393 456 D HA 0.322 4.963 4.640 0.000 0.000 0.232 456 D C 1.299 177.620 176.300 0.035 0.000 1.192 456 D CA -0.071 53.948 54.000 0.032 0.000 0.882 456 D CB -0.546 40.285 40.800 0.051 0.000 1.038 456 D HN 0.604 nan 8.370 nan 0.000 0.499 457 N N 2.107 120.838 118.700 0.051 0.000 2.234 457 N HA 0.087 4.827 4.740 0.000 0.000 0.227 457 N C -0.589 174.991 175.510 0.118 0.000 1.151 457 N CA -0.564 52.530 53.050 0.073 0.000 0.865 457 N CB 0.712 39.242 38.487 0.072 0.000 1.066 457 N HN -0.011 nan 8.380 nan 0.000 0.515 458 V N 2.232 122.208 119.914 0.104 0.000 2.546 458 V HA 0.201 4.321 4.120 0.000 0.000 0.284 458 V C 1.105 177.246 176.094 0.078 0.000 1.050 458 V CA -0.479 61.890 62.300 0.115 0.000 0.981 458 V CB 1.170 33.051 31.823 0.097 0.000 0.990 458 V HN 0.416 nan 8.190 nan 0.000 0.474 459 I N 0.710 121.303 120.570 0.037 0.000 4.557 459 I HA 0.479 4.649 4.170 0.000 0.000 0.333 459 I C 0.298 176.396 176.117 -0.033 0.000 1.332 459 I CA 0.129 61.398 61.300 -0.051 0.000 1.240 459 I CB 0.772 38.632 38.000 -0.233 0.000 1.312 459 I HN 0.571 nan 8.210 nan 0.000 0.457 460 C N 2.112 121.434 119.300 0.036 0.000 2.783 460 C HA 0.870 5.330 4.460 0.000 0.000 0.312 460 C C -0.105 174.961 174.990 0.125 0.000 1.182 460 C CA -0.007 59.059 59.018 0.080 0.000 1.432 460 C CB 1.241 29.041 27.740 0.100 0.000 1.933 460 C HN 0.508 nan 8.230 nan 0.000 0.473 461 A N 5.967 128.877 122.820 0.150 0.000 2.355 461 A HA 0.959 5.279 4.320 0.000 0.000 0.324 461 A C -2.747 174.992 177.584 0.257 0.000 1.117 461 A CA -1.114 51.026 52.037 0.172 0.000 0.785 461 A CB 1.066 20.160 19.000 0.157 0.000 1.254 461 A HN 0.744 nan 8.150 nan 0.000 0.453 462 P HA 0.428 nan 4.420 nan 0.000 0.276 462 P C -0.841 176.626 177.300 0.278 0.000 1.244 462 P CA -0.029 63.170 63.100 0.164 0.000 0.801 462 P CB 0.591 32.325 31.700 0.055 0.000 1.006 463 W N -0.485 120.842 121.300 0.046 0.000 3.005 463 W HA 0.513 5.173 4.660 0.000 0.000 0.343 463 W C -1.548 174.995 176.519 0.040 0.000 1.243 463 W CA -0.768 56.605 57.345 0.047 0.000 1.186 463 W CB 0.931 30.422 29.460 0.051 0.000 1.453 463 W HN 0.294 nan 8.180 nan 0.000 0.575 464 E N 1.557 121.894 120.200 0.228 0.000 2.266 464 E HA 0.356 4.706 4.350 0.000 0.000 0.268 464 E C -1.079 175.697 176.600 0.292 0.000 0.879 464 E CA -1.382 55.029 56.400 0.020 0.000 0.762 464 E CB 3.197 32.911 29.700 0.022 0.000 1.199 464 E HN 0.307 nan 8.360 nan 0.000 0.422 465 M N 4.671 124.382 119.600 0.185 0.000 2.184 465 M HA 0.200 4.680 4.480 0.000 0.000 0.351 465 M C -2.324 174.081 176.300 0.175 0.000 1.395 465 M CA -1.558 53.940 55.300 0.331 0.000 1.117 465 M CB 0.365 33.130 32.600 0.274 0.000 1.708 465 M HN 0.188 nan 8.290 nan 0.000 0.468 466 P HA 0.202 nan 4.420 nan 0.000 0.277 466 P C -0.447 176.899 177.300 0.075 0.000 1.240 466 P CA -0.312 62.845 63.100 0.095 0.000 0.798 466 P CB 0.830 32.580 31.700 0.083 0.000 0.979 467 K N 0.243 120.672 120.400 0.049 0.000 2.155 467 K HA -0.037 4.283 4.320 0.000 0.000 0.203 467 K C 0.898 177.516 176.600 0.030 0.000 1.052 467 K CA 1.153 57.463 56.287 0.039 0.000 0.948 467 K CB 0.136 32.651 32.500 0.026 0.000 0.728 467 K HN 0.563 nan 8.250 nan 0.000 0.448 468 Q N -0.948 118.863 119.800 0.019 0.000 2.323 468 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 468 Q C -1.802 174.192 176.000 -0.010 0.000 1.048 468 Q CA -0.537 55.266 55.803 0.000 0.000 0.792 468 Q CB 2.247 30.978 28.738 -0.012 0.000 1.280 468 Q HN 0.158 nan 8.270 nan 0.000 0.441 469 A N 2.835 125.637 122.820 -0.030 0.000 2.586 469 A HA 0.570 4.890 4.320 0.000 0.000 0.291 469 A C -1.896 175.623 177.584 -0.108 0.000 1.062 469 A CA -0.851 51.155 52.037 -0.052 0.000 0.666 469 A CB 1.418 20.415 19.000 -0.005 0.000 1.281 469 A HN 0.764 nan 8.150 nan 0.000 0.421 470 E N 0.497 120.591 120.200 -0.176 0.000 2.288 470 E HA 0.748 5.098 4.350 0.000 0.000 0.268 470 E C -0.078 176.487 176.600 -0.058 0.000 0.885 470 E CA -0.799 55.436 56.400 -0.275 0.000 0.767 470 E CB 2.376 31.559 29.700 -0.862 0.000 1.220 470 E HN 1.296 nan 8.360 nan 0.000 0.427 471 G N 0.394 109.293 108.800 0.166 0.000 2.690 471 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 471 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 471 G C -1.663 173.361 174.900 0.207 0.000 1.399 471 G CA -0.680 44.523 45.100 0.171 0.000 0.890 471 G HN 0.495 nan 8.290 nan 0.000 0.485 472 V N -0.370 119.458 119.914 -0.143 0.000 2.971 472 V HA 0.930 5.050 4.120 0.000 0.000 0.309 472 V C -0.169 175.433 176.094 -0.821 0.000 1.130 472 V CA 0.141 61.981 62.300 -0.767 0.000 0.964 472 V CB 2.166 33.155 31.823 -1.389 0.000 1.029 472 V HN 1.482 nan 8.190 nan 0.000 0.427 473 G N 4.345 112.566 108.800 -0.966 0.000 2.566 473 G HA2 0.728 4.688 3.960 0.000 0.000 0.311 473 G HA3 0.728 4.688 3.960 0.000 0.000 0.311 473 G C -1.646 172.704 174.900 -0.917 0.000 1.322 473 G CA -0.483 44.174 45.100 -0.740 0.000 0.969 473 G HN 0.541 nan 8.290 nan 0.000 0.490 474 F N 1.342 121.093 119.950 -0.332 0.000 2.482 474 F HA 0.593 5.120 4.527 0.000 0.000 0.331 474 F C 0.011 175.727 175.800 -0.140 0.000 1.115 474 F CA -0.909 56.953 58.000 -0.228 0.000 0.955 474 F CB 2.824 41.658 39.000 -0.276 0.000 1.136 474 F HN 0.218 nan 8.300 nan 0.000 0.452 475 V N 3.013 123.001 119.914 0.123 0.000 2.638 475 V HA 0.293 4.413 4.120 0.000 0.000 0.306 475 V C -0.629 175.506 176.094 0.069 0.000 1.052 475 V CA -1.045 61.253 62.300 -0.004 0.000 0.885 475 V CB 2.011 33.728 31.823 -0.176 0.000 0.999 475 V HN 0.714 nan 8.190 nan 0.000 0.424 476 N N 3.048 121.766 118.700 0.029 0.000 2.437 476 N HA 0.510 5.250 4.740 0.000 0.000 0.243 476 N C -0.087 175.437 175.510 0.023 0.000 1.041 476 N CA -0.032 53.024 53.050 0.010 0.000 0.940 476 N CB 1.665 40.177 38.487 0.041 0.000 1.133 476 N HN 0.883 nan 8.380 nan 0.000 0.506 477 A N 4.431 127.191 122.820 -0.100 0.000 2.246 477 A HA 0.439 4.759 4.320 0.000 0.000 0.291 477 A C -1.422 175.933 177.584 -0.382 0.000 1.103 477 A CA -1.224 50.666 52.037 -0.246 0.000 0.844 477 A CB 0.132 19.002 19.000 -0.216 0.000 1.136 477 A HN 0.434 nan 8.150 nan 0.000 0.500 478 P HA -0.123 nan 4.420 nan 0.000 0.218 478 P C 0.886 178.177 177.300 -0.014 0.000 1.146 478 P CA 1.402 64.199 63.100 -0.505 0.000 0.813 478 P CB 0.102 31.504 31.700 -0.497 0.000 0.778 479 R N -1.973 118.503 120.500 -0.039 0.000 2.362 479 R HA 0.415 4.755 4.340 0.000 0.000 0.227 479 R C 1.069 177.368 176.300 -0.002 0.000 0.905 479 R CA 0.413 56.528 56.100 0.024 0.000 1.067 479 R CB 0.419 30.748 30.300 0.049 0.000 1.078 479 R HN 0.194 nan 8.270 nan 0.000 0.516 480 G N -0.343 108.419 108.800 -0.064 0.000 2.265 480 G HA2 -0.097 3.863 3.960 0.000 0.000 0.246 480 G HA3 -0.097 3.863 3.960 0.000 0.000 0.246 480 G C -0.734 173.998 174.900 -0.280 0.000 1.299 480 G CA -0.771 44.235 45.100 -0.156 0.000 1.117 480 G HN 0.185 nan 8.290 nan 0.000 0.485 481 G N -0.128 108.308 108.800 -0.607 0.000 2.372 481 G HA2 0.619 4.579 3.960 0.000 0.000 0.286 481 G HA3 0.619 4.579 3.960 0.000 0.000 0.286 481 G C -0.299 174.357 174.900 -0.407 0.000 1.153 481 G CA 0.445 44.861 45.100 -1.141 0.000 0.985 481 G HN 1.357 nan 8.290 nan 0.000 0.429 482 L N 3.493 124.749 121.223 0.055 0.000 2.295 482 L HA 0.770 5.110 4.340 0.000 0.000 0.285 482 L C 0.150 177.284 176.870 0.439 0.000 1.035 482 L CA -0.528 54.458 54.840 0.242 0.000 0.806 482 L CB 1.864 43.914 42.059 -0.015 0.000 1.214 482 L HN 0.492 nan 8.230 nan 0.000 0.426 483 S N 2.550 118.517 115.700 0.444 0.000 2.547 483 S HA 0.609 5.079 4.470 0.000 0.000 0.281 483 S C -0.929 173.750 174.600 0.131 0.000 1.118 483 S CA -0.773 57.474 58.200 0.079 0.000 0.947 483 S CB 1.022 64.289 63.200 0.111 0.000 1.053 483 S HN 0.763 nan 8.310 nan 0.000 0.482 484 H N 0.491 119.285 119.070 -0.459 0.000 2.495 484 H HA 0.463 5.019 4.556 0.000 0.000 0.348 484 H C -1.559 173.331 175.328 -0.730 0.000 1.113 484 H CA -0.686 55.164 56.048 -0.330 0.000 1.195 484 H CB 1.296 30.998 29.762 -0.099 0.000 1.521 484 H HN 0.614 nan 8.280 nan 0.000 0.509 485 W N 4.000 124.963 121.300 -0.562 0.000 2.781 485 W HA 0.480 5.140 4.660 0.000 0.000 0.333 485 W C -0.736 175.458 176.519 -0.542 0.000 1.047 485 W CA -0.518 56.532 57.345 -0.491 0.000 1.236 485 W CB 1.272 30.422 29.460 -0.516 0.000 1.394 485 W HN 0.325 nan 8.180 nan 0.000 0.466 486 I N 3.570 124.124 120.570 -0.027 0.000 2.569 486 I HA 0.529 4.699 4.170 0.000 0.000 0.296 486 I C -0.506 175.703 176.117 0.155 0.000 1.028 486 I CA -1.319 59.932 61.300 -0.082 0.000 1.082 486 I CB 1.505 39.438 38.000 -0.110 0.000 1.264 486 I HN 0.410 nan 8.210 nan 0.000 0.429 487 R N 8.460 129.020 120.500 0.101 0.000 2.310 487 R HA 0.514 4.854 4.340 0.000 0.000 0.324 487 R C -1.636 174.688 176.300 0.039 0.000 0.955 487 R CA -0.568 55.547 56.100 0.025 0.000 0.830 487 R CB 0.963 31.277 30.300 0.024 0.000 1.154 487 R HN 0.636 nan 8.270 nan 0.000 0.458 488 I N 3.314 123.896 120.570 0.019 0.000 2.365 488 I HA 0.205 4.375 4.170 0.000 0.000 0.291 488 I C -0.145 175.984 176.117 0.021 0.000 1.004 488 I CA -0.371 60.953 61.300 0.039 0.000 1.311 488 I CB 1.631 39.660 38.000 0.048 0.000 1.401 488 I HN 0.576 nan 8.210 nan 0.000 0.491 489 E N 5.441 125.659 120.200 0.029 0.000 2.263 489 E HA 0.205 4.555 4.350 0.000 0.000 0.268 489 E C -0.490 176.125 176.600 0.026 0.000 0.884 489 E CA -0.396 56.015 56.400 0.019 0.000 0.766 489 E CB 1.039 30.748 29.700 0.015 0.000 1.196 489 E HN 0.517 nan 8.360 nan 0.000 0.416 490 D N 3.828 124.241 120.400 0.022 0.000 2.837 490 D HA -0.202 4.438 4.640 0.000 0.000 0.230 490 D C 0.749 177.070 176.300 0.036 0.000 1.152 490 D CA 2.447 56.463 54.000 0.025 0.000 0.736 490 D CB -1.197 39.615 40.800 0.021 0.000 1.084 490 D HN 1.056 nan 8.370 nan 0.000 0.429 491 G N -1.232 107.596 108.800 0.046 0.000 2.168 491 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 491 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 491 G C 0.397 175.340 174.900 0.071 0.000 0.977 491 G CA 0.999 46.138 45.100 0.065 0.000 0.659 491 G HN 0.523 nan 8.290 nan 0.000 0.533 492 K N -0.402 120.032 120.400 0.058 0.000 2.306 492 K HA 0.634 4.954 4.320 0.000 0.000 0.236 492 K C 0.551 177.189 176.600 0.062 0.000 1.013 492 K CA -1.317 55.003 56.287 0.055 0.000 0.857 492 K CB 1.122 33.645 32.500 0.038 0.000 1.214 492 K HN 0.145 nan 8.250 nan 0.000 0.449 493 I N 2.066 122.672 120.570 0.060 0.000 2.483 493 I HA -0.014 4.156 4.170 0.000 0.000 0.291 493 I C 1.469 177.629 176.117 0.072 0.000 1.112 493 I CA 0.281 61.636 61.300 0.091 0.000 1.350 493 I CB 0.451 38.504 38.000 0.089 0.000 1.419 493 I HN 0.805 nan 8.210 nan 0.000 0.523 494 G N 5.479 114.323 108.800 0.075 0.000 2.411 494 G HA2 -0.082 3.878 3.960 0.000 0.000 0.213 494 G HA3 -0.082 3.878 3.960 0.000 0.000 0.213 494 G C 0.553 175.496 174.900 0.073 0.000 1.166 494 G CA 0.353 45.487 45.100 0.057 0.000 0.802 494 G HN 0.535 nan 8.290 nan 0.000 0.533 495 N N -1.573 117.189 118.700 0.103 0.000 2.308 495 N HA 0.473 5.213 4.740 0.000 0.000 0.283 495 N C -2.403 173.216 175.510 0.181 0.000 1.105 495 N CA -0.908 52.215 53.050 0.122 0.000 0.840 495 N CB 2.018 40.566 38.487 0.101 0.000 1.633 495 N HN -0.074 nan 8.380 nan 0.000 0.476 496 F N 2.057 122.034 119.950 0.045 0.000 2.562 496 F HA 0.461 4.988 4.527 0.000 0.000 0.319 496 F C -1.070 174.742 175.800 0.019 0.000 1.154 496 F CA -0.400 57.623 58.000 0.038 0.000 0.931 496 F CB 1.369 40.353 39.000 -0.026 0.000 1.198 496 F HN 0.241 nan 8.300 nan 0.000 0.444 497 Q N 6.644 126.448 119.800 0.007 0.000 2.337 497 Q HA 0.520 4.860 4.340 0.000 0.000 0.270 497 Q C -1.207 174.828 176.000 0.058 0.000 1.043 497 Q CA -0.698 55.141 55.803 0.059 0.000 0.794 497 Q CB 3.118 31.823 28.738 -0.056 0.000 1.281 497 Q HN 0.678 nan 8.270 nan 0.000 0.446 498 L N 1.924 123.141 121.223 -0.010 0.000 2.295 498 L HA 0.620 4.960 4.340 0.000 0.000 0.285 498 L C -0.280 176.604 176.870 0.023 0.000 1.035 498 L CA -1.064 53.692 54.840 -0.139 0.000 0.806 498 L CB 1.483 43.138 42.059 -0.674 0.000 1.214 498 L HN 0.198 nan 8.230 nan 0.000 0.426 499 V N 4.344 124.392 119.914 0.222 0.000 2.376 499 V HA 0.416 4.536 4.120 0.000 0.000 0.287 499 V C 0.041 176.348 176.094 0.355 0.000 1.015 499 V CA -0.547 61.897 62.300 0.239 0.000 0.834 499 V CB 2.012 33.996 31.823 0.267 0.000 1.001 499 V HN 0.469 nan 8.190 nan 0.000 0.428 500 V N 6.971 127.070 119.914 0.308 0.000 2.769 500 V HA 0.413 4.534 4.120 0.000 0.000 0.312 500 V C -1.418 174.894 176.094 0.362 0.000 1.058 500 V CA -1.698 60.807 62.300 0.342 0.000 0.952 500 V CB 2.284 34.322 31.823 0.357 0.000 1.019 500 V HN 0.561 nan 8.190 nan 0.000 0.445 501 P HA -0.123 nan 4.420 nan 0.000 0.215 501 P C 1.590 179.048 177.300 0.263 0.000 1.157 501 P CA 1.464 64.717 63.100 0.256 0.000 0.874 501 P CB 0.191 31.939 31.700 0.080 0.000 0.790 502 S N -1.003 114.822 115.700 0.209 0.000 2.447 502 S HA -0.091 4.379 4.470 0.000 0.000 0.233 502 S C 1.806 176.503 174.600 0.161 0.000 1.006 502 S CA 1.594 59.897 58.200 0.172 0.000 0.957 502 S CB -1.216 62.081 63.200 0.161 0.000 0.773 502 S HN 0.325 nan 8.310 nan 0.000 0.507 503 T N 0.729 115.389 114.554 0.177 0.000 2.708 503 T HA -0.138 4.212 4.350 0.000 0.000 0.266 503 T C 1.331 176.047 174.700 0.027 0.000 1.037 503 T CA 1.189 63.338 62.100 0.081 0.000 1.146 503 T CB -0.427 68.467 68.868 0.045 0.000 0.865 503 T HN 0.547 nan 8.240 nan 0.000 0.435 504 W N 1.594 122.931 121.300 0.061 0.000 2.333 504 W HA -0.132 4.528 4.660 0.000 0.000 0.316 504 W C 2.867 179.372 176.519 -0.023 0.000 1.215 504 W CA 1.317 58.678 57.345 0.028 0.000 1.278 504 W CB -0.957 28.508 29.460 0.008 0.000 1.154 504 W HN 0.154 nan 8.180 nan 0.000 0.486 505 T N -0.114 114.561 114.554 0.201 0.000 2.896 505 T HA -0.007 4.343 4.350 0.000 0.000 0.263 505 T C 1.474 176.097 174.700 -0.128 0.000 1.050 505 T CA 0.791 62.892 62.100 0.003 0.000 1.140 505 T CB -0.103 68.769 68.868 0.006 0.000 0.877 505 T HN -0.114 nan 8.240 nan 0.000 0.457 506 L N 0.440 121.638 121.223 -0.041 0.000 2.858 506 L HA 0.361 4.701 4.340 0.000 0.000 0.251 506 L C 1.435 178.306 176.870 0.002 0.000 1.149 506 L CA 0.055 54.867 54.840 -0.046 0.000 0.955 506 L CB -1.015 41.043 42.059 -0.002 0.000 1.289 506 L HN 0.182 nan 8.230 nan 0.000 0.542 507 G N 1.853 110.655 108.800 0.003 0.000 2.699 507 G HA2 0.268 4.228 3.960 0.000 0.000 0.246 507 G HA3 0.268 4.228 3.960 0.000 0.000 0.246 507 G C -2.223 172.656 174.900 -0.035 0.000 1.219 507 G CA -0.345 44.742 45.100 -0.020 0.000 0.866 507 G HN 0.008 nan 8.290 nan 0.000 0.572 508 P HA 0.228 nan 4.420 nan 0.000 0.312 508 P C -0.109 177.167 177.300 -0.041 0.000 1.308 508 P CA -0.719 62.316 63.100 -0.108 0.000 0.743 508 P CB 0.969 32.308 31.700 -0.601 0.000 1.364 509 R N -1.105 119.399 120.500 0.005 0.000 2.784 509 R HA 0.171 4.511 4.340 0.000 0.000 0.266 509 R C 0.618 176.967 176.300 0.082 0.000 1.044 509 R CA -0.107 55.976 56.100 -0.028 0.000 1.151 509 R CB -0.345 29.822 30.300 -0.222 0.000 1.037 509 R HN 0.619 nan 8.270 nan 0.000 0.478 510 C N -0.604 118.709 119.300 0.021 0.000 2.484 510 C HA 0.339 4.799 4.460 0.000 0.000 0.409 510 C C 1.331 176.360 174.990 0.064 0.000 1.434 510 C CA -0.610 58.346 59.018 -0.103 0.000 1.913 510 C CB 0.756 28.128 27.740 -0.613 0.000 2.028 510 C HN 0.947 nan 8.230 nan 0.000 0.516 511 D N -0.636 119.791 120.400 0.045 0.000 2.363 511 D HA -0.060 4.580 4.640 0.000 0.000 0.226 511 D C 1.080 177.423 176.300 0.072 0.000 1.020 511 D CA 0.743 54.806 54.000 0.106 0.000 0.892 511 D CB -0.620 40.285 40.800 0.176 0.000 0.900 511 D HN 0.726 nan 8.370 nan 0.000 0.531 512 K N -0.025 120.380 120.400 0.008 0.000 2.372 512 K HA 0.164 4.484 4.320 0.000 0.000 0.200 512 K C -0.143 176.476 176.600 0.032 0.000 1.022 512 K CA -0.135 56.162 56.287 0.017 0.000 1.125 512 K CB -0.131 32.362 32.500 -0.012 0.000 0.855 512 K HN 0.076 nan 8.250 nan 0.000 0.524 513 N N 1.493 120.241 118.700 0.080 0.000 2.741 513 N HA -0.186 4.555 4.740 0.000 0.000 0.251 513 N C -1.150 174.343 175.510 -0.028 0.000 1.112 513 N CA 0.449 53.533 53.050 0.057 0.000 0.750 513 N CB -0.761 37.765 38.487 0.066 0.000 1.119 513 N HN 0.199 nan 8.380 nan 0.000 0.561 514 K N 1.089 121.467 120.400 -0.036 0.000 2.339 514 K HA 0.218 4.538 4.320 0.000 0.000 0.286 514 K C 0.126 176.691 176.600 -0.059 0.000 1.050 514 K CA -0.434 55.826 56.287 -0.045 0.000 0.956 514 K CB 0.776 33.255 32.500 -0.035 0.000 0.990 514 K HN 0.011 nan 8.250 nan 0.000 0.475 515 L N 2.565 123.747 121.223 -0.068 0.000 2.485 515 L HA -0.041 4.299 4.340 0.000 0.000 0.275 515 L C 0.920 177.759 176.870 -0.051 0.000 1.207 515 L CA 0.563 55.356 54.840 -0.080 0.000 0.855 515 L CB 0.479 42.477 42.059 -0.101 0.000 1.114 515 L HN 0.745 nan 8.230 nan 0.000 0.485 516 S N 3.169 118.840 115.700 -0.048 0.000 2.608 516 S HA 0.287 4.757 4.470 0.000 0.000 0.261 516 S C -1.780 172.779 174.600 -0.069 0.000 1.314 516 S CA -0.919 57.256 58.200 -0.041 0.000 0.992 516 S CB 0.426 63.602 63.200 -0.039 0.000 0.935 516 S HN 0.512 nan 8.310 nan 0.000 0.564 517 P HA -0.122 nan 4.420 nan 0.000 0.215 517 P C 1.721 178.889 177.300 -0.219 0.000 1.157 517 P CA 0.823 63.853 63.100 -0.116 0.000 0.874 517 P CB -0.143 31.481 31.700 -0.127 0.000 0.790 518 V N -0.081 119.572 119.914 -0.434 0.000 2.427 518 V HA -0.256 3.864 4.120 0.000 0.000 0.248 518 V C 2.062 178.085 176.094 -0.117 0.000 1.051 518 V CA 1.990 64.014 62.300 -0.461 0.000 1.048 518 V CB -0.907 30.631 31.823 -0.475 0.000 0.666 518 V HN 0.093 nan 8.190 nan 0.000 0.456 519 E N 0.288 120.429 120.200 -0.100 0.000 2.031 519 E HA -0.181 4.169 4.350 0.000 0.000 0.193 519 E C 2.305 178.873 176.600 -0.054 0.000 0.994 519 E CA 1.406 57.758 56.400 -0.080 0.000 0.800 519 E CB -0.436 29.194 29.700 -0.117 0.000 0.752 519 E HN 0.678 nan 8.360 nan 0.000 0.447 520 A N 1.422 124.218 122.820 -0.041 0.000 1.933 520 A HA -0.207 4.113 4.320 0.000 0.000 0.218 520 A C 2.311 179.927 177.584 0.054 0.000 1.175 520 A CA 1.914 53.946 52.037 -0.007 0.000 0.628 520 A CB -0.667 18.332 19.000 -0.002 0.000 0.814 520 A HN 0.331 nan 8.150 nan 0.000 0.444 521 S N -1.001 114.767 115.700 0.113 0.000 2.447 521 S HA -0.036 4.434 4.470 0.000 0.000 0.233 521 S C 1.593 176.310 174.600 0.195 0.000 1.006 521 S CA 1.221 59.553 58.200 0.220 0.000 0.957 521 S CB -0.287 63.178 63.200 0.442 0.000 0.773 521 S HN 0.208 nan 8.310 nan 0.000 0.507 522 L N 1.355 122.659 121.223 0.134 0.000 2.313 522 L HA 0.353 4.693 4.340 0.000 0.000 0.214 522 L C 0.445 177.350 176.870 0.059 0.000 1.119 522 L CA 0.295 55.198 54.840 0.106 0.000 0.809 522 L CB -0.849 41.251 42.059 0.068 0.000 0.933 522 L HN 0.330 nan 8.230 nan 0.000 0.449 523 I N 0.383 120.978 120.570 0.040 0.000 2.683 523 I HA 0.232 4.402 4.170 0.000 0.000 0.286 523 I C 1.599 177.739 176.117 0.038 0.000 1.175 523 I CA 0.864 62.176 61.300 0.020 0.000 1.429 523 I CB -0.495 37.507 38.000 0.004 0.000 1.371 523 I HN 0.444 nan 8.210 nan 0.000 0.569 524 G N 4.471 113.281 108.800 0.018 0.000 2.175 524 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 524 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 524 G C 0.478 175.341 174.900 -0.062 0.000 0.982 524 G CA 0.109 45.221 45.100 0.019 0.000 0.641 524 G HN 0.602 nan 8.290 nan 0.000 0.527 525 T N 4.294 118.792 114.554 -0.094 0.000 2.867 525 T HA 0.448 4.798 4.350 0.000 0.000 0.297 525 T C -1.833 172.706 174.700 -0.269 0.000 0.989 525 T CA 0.055 62.000 62.100 -0.258 0.000 1.159 525 T CB 1.593 70.415 68.868 -0.078 0.000 0.928 525 T HN 0.290 nan 8.240 nan 0.000 0.538 526 P HA 0.294 nan 4.420 nan 0.000 0.275 526 P C -0.802 176.440 177.300 -0.097 0.000 1.228 526 P CA -0.463 62.497 63.100 -0.234 0.000 0.786 526 P CB 0.878 32.405 31.700 -0.288 0.000 0.927 527 V N 2.446 122.352 119.914 -0.012 0.000 2.419 527 V HA 0.469 4.589 4.120 0.000 0.000 0.287 527 V C 0.997 177.116 176.094 0.042 0.000 1.017 527 V CA -0.223 62.093 62.300 0.026 0.000 0.844 527 V CB 0.802 32.639 31.823 0.024 0.000 1.011 527 V HN 0.661 nan 8.190 nan 0.000 0.429 528 A N 4.616 127.479 122.820 0.073 0.000 1.929 528 A HA 0.114 4.434 4.320 0.000 0.000 0.216 528 A C 0.931 178.504 177.584 -0.019 0.000 1.176 528 A CA 1.432 53.502 52.037 0.054 0.000 0.628 528 A CB -0.032 19.033 19.000 0.109 0.000 0.816 528 A HN 0.803 nan 8.150 nan 0.000 0.444 529 D N -1.926 118.441 120.400 -0.055 0.000 2.386 529 D HA 0.552 5.192 4.640 0.000 0.000 0.247 529 D C 0.623 176.820 176.300 -0.172 0.000 1.336 529 D CA 0.231 54.149 54.000 -0.137 0.000 0.976 529 D CB 1.268 41.920 40.800 -0.248 0.000 1.257 529 D HN 0.053 nan 8.370 nan 0.000 0.570 530 A N 4.181 126.842 122.820 -0.265 0.000 2.024 530 A HA -0.167 4.153 4.320 0.000 0.000 0.220 530 A C 1.731 179.117 177.584 -0.329 0.000 1.164 530 A CA 1.191 52.972 52.037 -0.426 0.000 0.643 530 A CB -0.149 18.231 19.000 -1.034 0.000 0.806 530 A HN 0.557 nan 8.150 nan 0.000 0.451 531 K N -0.969 119.275 120.400 -0.260 0.000 2.418 531 K HA 0.046 4.367 4.320 0.000 0.000 0.195 531 K C 0.126 176.563 176.600 -0.272 0.000 1.035 531 K CA 0.490 56.657 56.287 -0.201 0.000 1.003 531 K CB 0.184 32.604 32.500 -0.133 0.000 0.793 531 K HN 0.331 nan 8.250 nan 0.000 0.494 532 R N 1.383 121.654 120.500 -0.380 0.000 2.653 532 R HA 0.135 4.475 4.340 0.000 0.000 0.269 532 R C -2.616 173.280 176.300 -0.674 0.000 1.603 532 R CA -1.125 54.466 56.100 -0.849 0.000 1.671 532 R CB 1.105 31.191 30.300 -0.357 0.000 1.300 532 R HN -0.058 nan 8.270 nan 0.000 0.668 533 P HA 0.006 nan 4.420 nan 0.000 0.225 533 P C 0.891 178.171 177.300 -0.033 0.000 1.813 533 P CA 0.055 63.055 63.100 -0.167 0.000 1.013 533 P CB 0.772 32.419 31.700 -0.088 0.000 1.961 534 V N 2.133 122.024 119.914 -0.038 0.000 2.594 534 V HA -0.240 3.880 4.120 0.000 0.000 0.253 534 V C 1.934 177.976 176.094 -0.085 0.000 1.069 534 V CA 2.053 64.375 62.300 0.038 0.000 1.082 534 V CB -0.613 31.144 31.823 -0.110 0.000 0.680 534 V HN 0.163 nan 8.190 nan 0.000 0.469 535 E N 0.290 120.492 120.200 0.004 0.000 2.110 535 E HA -0.157 4.193 4.350 0.000 0.000 0.193 535 E C 1.965 178.660 176.600 0.159 0.000 0.988 535 E CA 1.786 58.283 56.400 0.162 0.000 0.804 535 E CB -0.292 29.588 29.700 0.299 0.000 0.745 535 E HN 0.667 nan 8.360 nan 0.000 0.458 536 I N 0.137 120.757 120.570 0.084 0.000 2.226 536 I HA -0.261 3.909 4.170 0.000 0.000 0.245 536 I C 1.654 177.775 176.117 0.008 0.000 1.100 536 I CA 0.732 62.075 61.300 0.071 0.000 1.374 536 I CB -0.160 37.873 38.000 0.054 0.000 1.057 536 I HN 0.115 nan 8.210 nan 0.000 0.413 537 L N 0.334 121.523 121.223 -0.057 0.000 2.083 537 L HA -0.162 4.178 4.340 0.000 0.000 0.209 537 L C 2.540 179.286 176.870 -0.206 0.000 1.083 537 L CA 1.683 56.375 54.840 -0.247 0.000 0.752 537 L CB -0.855 41.111 42.059 -0.156 0.000 0.899 537 L HN 0.094 nan 8.230 nan 0.000 0.433 538 R N -1.162 119.219 120.500 -0.197 0.000 2.083 538 R HA -0.154 4.186 4.340 0.000 0.000 0.237 538 R C 2.218 178.545 176.300 0.045 0.000 1.137 538 R CA 1.931 57.877 56.100 -0.256 0.000 0.951 538 R CB -0.848 28.871 30.300 -0.969 0.000 0.851 538 R HN 0.335 nan 8.270 nan 0.000 0.434 539 T N 0.488 115.123 114.554 0.135 0.000 2.770 539 T HA -0.069 4.282 4.350 0.000 0.000 0.263 539 T C 1.993 176.840 174.700 0.246 0.000 1.039 539 T CA 1.209 63.460 62.100 0.252 0.000 1.142 539 T CB -0.102 68.977 68.868 0.351 0.000 0.868 539 T HN -0.020 nan 8.240 nan 0.000 0.435 540 V N 1.140 121.162 119.914 0.179 0.000 2.287 540 V HA -0.228 3.892 4.120 0.000 0.000 0.248 540 V C 2.145 178.363 176.094 0.208 0.000 1.053 540 V CA 1.835 64.263 62.300 0.213 0.000 1.027 540 V CB -0.739 31.096 31.823 0.019 0.000 0.646 540 V HN 0.659 nan 8.190 nan 0.000 0.447 541 H N 0.213 119.323 119.070 0.067 0.000 2.456 541 H HA -0.122 4.434 4.556 0.000 0.000 0.296 541 H C 2.463 177.648 175.328 -0.238 0.000 1.079 541 H CA 1.193 57.190 56.048 -0.084 0.000 1.322 541 H CB 0.019 29.628 29.762 -0.255 0.000 1.388 541 H HN 0.599 nan 8.280 nan 0.000 0.538 542 S N 0.442 116.102 115.700 -0.067 0.000 2.419 542 S HA -0.170 4.300 4.470 0.000 0.000 0.233 542 S C 1.542 176.033 174.600 -0.181 0.000 1.016 542 S CA 0.931 59.079 58.200 -0.088 0.000 0.974 542 S CB -0.515 62.673 63.200 -0.020 0.000 0.786 542 S HN 0.289 nan 8.310 nan 0.000 0.492 543 F N 1.834 121.806 119.950 0.037 0.000 2.780 543 F HA 0.235 4.762 4.527 0.000 0.000 0.299 543 F C 0.940 176.712 175.800 -0.046 0.000 1.146 543 F CA 0.278 58.289 58.000 0.018 0.000 1.428 543 F CB -0.526 38.509 39.000 0.058 0.000 1.115 543 F HN 0.158 nan 8.300 nan 0.000 0.583 544 D N 0.168 120.595 120.400 0.046 0.000 2.828 544 D HA -0.145 4.495 4.640 0.000 0.000 0.241 544 D C -2.618 173.740 176.300 0.095 0.000 1.142 544 D CA -0.154 53.789 54.000 -0.095 0.000 0.755 544 D CB -0.556 39.976 40.800 -0.447 0.000 1.014 544 D HN 0.088 nan 8.370 nan 0.000 0.420 545 P HA 0.151 nan 4.420 nan 0.000 0.268 545 P C -0.205 177.182 177.300 0.145 0.000 1.205 545 P CA -0.506 62.692 63.100 0.162 0.000 0.771 545 P CB 1.166 32.968 31.700 0.170 0.000 0.858 546 C N 5.704 125.086 119.300 0.138 0.000 2.654 546 C HA 0.313 4.773 4.460 0.000 0.000 0.315 546 C C 1.336 176.411 174.990 0.143 0.000 1.054 546 C CA -0.478 58.622 59.018 0.135 0.000 1.419 546 C CB -1.132 26.694 27.740 0.144 0.000 1.889 546 C HN 0.470 nan 8.230 nan 0.000 0.447 547 I N 3.528 124.173 120.570 0.125 0.000 2.716 547 I HA 0.037 4.207 4.170 0.000 0.000 0.259 547 I C 2.505 178.707 176.117 0.142 0.000 1.172 547 I CA 1.415 62.801 61.300 0.142 0.000 1.478 547 I CB -1.570 36.519 38.000 0.148 0.000 1.104 547 I HN 0.741 nan 8.210 nan 0.000 0.439 548 A N 0.432 123.320 122.820 0.114 0.000 1.902 548 A HA -0.212 4.108 4.320 0.000 0.000 0.217 548 A C 2.614 180.281 177.584 0.139 0.000 1.181 548 A CA 1.767 53.865 52.037 0.102 0.000 0.623 548 A CB -1.163 17.883 19.000 0.076 0.000 0.818 548 A HN 0.461 nan 8.150 nan 0.000 0.443 549 C N -1.131 118.277 119.300 0.180 0.000 2.413 549 C HA -0.037 4.423 4.460 0.000 0.000 0.277 549 C C 3.040 178.238 174.990 0.348 0.000 1.228 549 C CA 0.999 60.176 59.018 0.265 0.000 1.731 549 C CB -1.546 26.369 27.740 0.292 0.000 2.042 549 C HN 0.700 nan 8.230 nan 0.000 0.468 550 G N -0.684 108.269 108.800 0.255 0.000 2.422 550 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 550 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 550 G C 1.561 176.563 174.900 0.170 0.000 1.140 550 G CA 1.430 46.673 45.100 0.238 0.000 0.775 550 G HN 0.443 nan 8.290 nan 0.000 0.545 551 V N 1.209 121.177 119.914 0.090 0.000 2.672 551 V HA 0.129 4.249 4.120 0.000 0.000 0.242 551 V C 1.144 176.911 176.094 -0.546 0.000 1.059 551 V CA 0.704 62.952 62.300 -0.086 0.000 1.081 551 V CB -0.688 31.226 31.823 0.153 0.000 0.752 551 V HN 0.758 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.083 119.070 0.021 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.990 56.048 -0.097 0.000 1.023 552 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496