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 1ubl_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 0.000 174.630 174.600 0.050 0.000 1.055 19 S CA 0.000 58.221 58.200 0.035 0.000 1.107 19 S CB 0.000 63.216 63.200 0.027 0.000 0.593 20 S N 1.342 117.075 115.700 0.055 0.000 2.500 20 S HA 0.711 5.181 4.470 0.000 0.000 0.301 20 S C -0.822 173.838 174.600 0.100 0.000 1.092 20 S CA -0.673 57.573 58.200 0.077 0.000 1.030 20 S CB 1.270 64.502 63.200 0.052 0.000 1.031 20 S HN 0.535 nan 8.310 nan 0.000 0.483 21 Y N 2.485 122.782 120.300 -0.004 0.000 2.304 21 Y HA 0.586 5.136 4.550 0.000 0.000 0.328 21 Y C -0.298 175.599 175.900 -0.005 0.000 1.123 21 Y CA 0.039 58.136 58.100 -0.005 0.000 1.218 21 Y CB 1.169 39.625 38.460 -0.007 0.000 1.207 21 Y HN 0.797 nan 8.280 nan 0.000 0.495 22 S N 3.708 119.013 115.700 -0.658 0.000 2.502 22 S HA 0.860 5.330 4.470 0.000 0.000 0.304 22 S C -0.325 173.713 174.600 -0.936 0.000 1.097 22 S CA -0.053 57.807 58.200 -0.566 0.000 1.045 22 S CB 1.268 64.301 63.200 -0.279 0.000 1.019 22 S HN 1.264 nan 8.310 nan 0.000 0.481 23 G N 3.263 111.716 108.800 -0.579 0.000 2.362 23 G HA2 0.230 4.190 3.960 0.000 0.000 0.288 23 G HA3 0.230 4.190 3.960 0.000 0.000 0.288 23 G C -3.641 171.299 174.900 0.067 0.000 1.305 23 G CA -0.838 44.077 45.100 -0.308 0.000 0.910 23 G HN 0.466 nan 8.290 nan 0.000 0.518 24 P HA 0.694 nan 4.420 nan 0.000 0.284 24 P C -0.653 176.793 177.300 0.242 0.000 1.258 24 P CA -0.396 62.811 63.100 0.179 0.000 0.824 24 P CB 1.558 33.318 31.700 0.100 0.000 1.038 25 I N 0.906 121.567 120.570 0.152 0.000 2.582 25 I HA 0.367 4.537 4.170 0.000 0.000 0.292 25 I C -0.502 175.661 176.117 0.078 0.000 1.066 25 I CA -1.181 60.166 61.300 0.079 0.000 1.053 25 I CB 2.543 40.560 38.000 0.028 0.000 1.241 25 I HN -0.024 nan 8.210 nan 0.000 0.421 26 V N 6.331 126.285 119.914 0.066 0.000 2.495 26 V HA 0.435 4.555 4.120 0.000 0.000 0.298 26 V C -0.326 175.816 176.094 0.080 0.000 1.031 26 V CA -0.697 61.651 62.300 0.080 0.000 0.871 26 V CB 2.275 34.146 31.823 0.080 0.000 0.988 26 V HN 0.409 nan 8.190 nan 0.000 0.432 27 V N 3.645 123.614 119.914 0.092 0.000 2.304 27 V HA 0.555 4.675 4.120 0.000 0.000 0.278 27 V C -0.856 175.302 176.094 0.107 0.000 1.018 27 V CA -0.241 62.120 62.300 0.102 0.000 0.814 27 V CB 1.363 33.246 31.823 0.101 0.000 1.021 27 V HN 0.931 nan 8.190 nan 0.000 0.440 28 D N 5.607 126.071 120.400 0.107 0.000 2.470 28 D HA 0.431 5.071 4.640 0.000 0.000 0.233 28 D C -2.345 174.019 176.300 0.106 0.000 1.372 28 D CA -0.709 53.360 54.000 0.116 0.000 0.994 28 D CB 2.429 43.300 40.800 0.119 0.000 1.377 28 D HN 0.408 nan 8.370 nan 0.000 0.586 29 P HA 0.314 nan 4.420 nan 0.000 0.284 29 P C -0.398 176.967 177.300 0.109 0.000 1.253 29 P CA -0.577 62.599 63.100 0.128 0.000 0.800 29 P CB 1.265 33.045 31.700 0.134 0.000 0.961 30 V N 3.280 123.263 119.914 0.115 0.000 2.415 30 V HA 0.110 4.230 4.120 0.000 0.000 0.267 30 V C 1.334 177.500 176.094 0.119 0.000 1.042 30 V CA 0.058 62.416 62.300 0.098 0.000 1.000 30 V CB -0.018 31.855 31.823 0.083 0.000 1.015 30 V HN 0.870 nan 8.190 nan 0.000 0.478 31 T N 2.491 117.115 114.554 0.118 0.000 2.824 31 T HA 0.520 4.870 4.350 0.000 0.000 0.277 31 T C 0.572 175.386 174.700 0.191 0.000 0.975 31 T CA -0.751 61.415 62.100 0.109 0.000 0.966 31 T CB 0.556 69.451 68.868 0.045 0.000 1.054 31 T HN 0.626 nan 8.240 nan 0.000 0.533 32 R N -0.173 120.374 120.500 0.079 0.000 3.422 32 R HA -0.134 4.206 4.340 0.000 0.000 0.267 32 R C -0.074 176.234 176.300 0.013 0.000 1.074 32 R CA 0.857 56.943 56.100 -0.023 0.000 0.718 32 R CB -2.191 27.996 30.300 -0.188 0.000 1.157 32 R HN 0.808 nan 8.270 nan 0.000 0.440 33 I N -4.662 115.975 120.570 0.112 0.000 3.264 33 I HA 0.558 4.728 4.170 0.000 0.000 0.315 33 I C -0.168 175.995 176.117 0.077 0.000 1.154 33 I CA -1.222 60.162 61.300 0.140 0.000 0.962 33 I CB 1.949 40.061 38.000 0.187 0.000 1.265 33 I HN -0.223 nan 8.210 nan 0.000 0.463 34 E N 1.761 122.010 120.200 0.081 0.000 2.259 34 E HA 0.560 4.910 4.350 0.000 0.000 0.281 34 E C 0.139 176.744 176.600 0.007 0.000 1.027 34 E CA 0.974 57.398 56.400 0.040 0.000 0.838 34 E CB 1.125 30.867 29.700 0.070 0.000 1.066 34 E HN 1.034 nan 8.360 nan 0.000 0.401 35 G N 4.032 112.765 108.800 -0.111 0.000 2.660 35 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 35 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 35 G C -1.017 173.711 174.900 -0.287 0.000 1.345 35 G CA -0.271 44.693 45.100 -0.226 0.000 0.877 35 G HN 0.749 nan 8.290 nan 0.000 0.549 36 H N -0.691 118.452 119.070 0.122 0.000 2.691 36 H HA 0.600 5.156 4.556 0.000 0.000 0.281 36 H C -0.053 175.371 175.328 0.160 0.000 1.121 36 H CA -0.512 55.615 56.048 0.131 0.000 1.254 36 H CB 1.372 31.211 29.762 0.128 0.000 1.390 36 H HN 0.546 nan 8.280 nan 0.000 0.491 37 L N 2.813 124.172 121.223 0.226 0.000 2.365 37 L HA 0.484 4.824 4.340 0.000 0.000 0.273 37 L C -0.689 176.291 176.870 0.184 0.000 1.000 37 L CA -0.738 54.221 54.840 0.197 0.000 0.819 37 L CB 1.543 43.693 42.059 0.152 0.000 1.284 37 L HN 0.550 nan 8.230 nan 0.000 0.418 38 R N 5.765 126.377 120.500 0.186 0.000 2.393 38 R HA 0.589 4.929 4.340 0.000 0.000 0.315 38 R C -1.595 174.795 176.300 0.150 0.000 0.952 38 R CA -0.657 55.543 56.100 0.165 0.000 0.842 38 R CB 0.964 31.373 30.300 0.182 0.000 1.163 38 R HN 0.614 nan 8.270 nan 0.000 0.450 39 I N 4.032 124.678 120.570 0.126 0.000 2.354 39 I HA 0.291 4.461 4.170 0.000 0.000 0.292 39 I C -0.264 175.925 176.117 0.121 0.000 0.989 39 I CA -0.512 60.858 61.300 0.117 0.000 1.188 39 I CB 1.849 39.903 38.000 0.089 0.000 1.342 39 I HN 0.713 nan 8.210 nan 0.000 0.457 40 E N 5.703 125.990 120.200 0.145 0.000 2.187 40 E HA 0.590 4.940 4.350 0.000 0.000 0.268 40 E C -0.903 175.797 176.600 0.166 0.000 0.896 40 E CA -0.680 55.813 56.400 0.155 0.000 0.766 40 E CB 2.929 32.734 29.700 0.175 0.000 1.142 40 E HN 0.439 nan 8.360 nan 0.000 0.408 41 V N -0.539 119.451 119.914 0.127 0.000 3.040 41 V HA 0.558 4.678 4.120 0.000 0.000 0.312 41 V C -0.712 175.446 176.094 0.106 0.000 1.115 41 V CA -1.020 61.342 62.300 0.105 0.000 0.998 41 V CB 2.027 33.895 31.823 0.074 0.000 1.042 41 V HN 0.605 nan 8.190 nan 0.000 0.433 42 E N 1.415 121.663 120.200 0.080 0.000 2.166 42 E HA 0.641 4.991 4.350 0.000 0.000 0.275 42 E C -1.020 175.612 176.600 0.053 0.000 0.941 42 E CA -0.661 55.776 56.400 0.061 0.000 0.784 42 E CB 2.391 32.113 29.700 0.037 0.000 1.115 42 E HN 0.812 nan 8.360 nan 0.000 0.399 43 V N 2.023 121.976 119.914 0.066 0.000 2.680 43 V HA 0.465 4.585 4.120 0.000 0.000 0.309 43 V C -1.141 174.947 176.094 -0.011 0.000 1.052 43 V CA -0.495 61.841 62.300 0.061 0.000 0.908 43 V CB 1.821 33.738 31.823 0.156 0.000 1.001 43 V HN 0.817 nan 8.190 nan 0.000 0.431 44 E N 4.828 125.021 120.200 -0.011 0.000 2.218 44 E HA 0.406 4.757 4.350 0.000 0.000 0.263 44 E C -0.323 176.265 176.600 -0.020 0.000 0.879 44 E CA -0.597 55.780 56.400 -0.038 0.000 0.762 44 E CB 0.870 30.552 29.700 -0.030 0.000 1.166 44 E HN 0.852 nan 8.360 nan 0.000 0.415 45 N N 3.524 122.204 118.700 -0.033 0.000 2.725 45 N HA -0.230 4.510 4.740 0.000 0.000 0.251 45 N C 0.550 176.072 175.510 0.019 0.000 1.031 45 N CA 1.552 54.596 53.050 -0.009 0.000 0.720 45 N CB -1.226 37.257 38.487 -0.006 0.000 0.930 45 N HN 1.006 nan 8.380 nan 0.000 0.543 46 G N -1.614 107.215 108.800 0.048 0.000 2.179 46 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 46 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 46 G C -0.002 174.922 174.900 0.040 0.000 0.977 46 G CA 0.909 46.050 45.100 0.067 0.000 0.641 46 G HN 0.529 nan 8.290 nan 0.000 0.533 47 K N -0.007 120.408 120.400 0.025 0.000 2.378 47 K HA 0.629 4.949 4.320 0.000 0.000 0.252 47 K C 0.128 176.736 176.600 0.013 0.000 0.931 47 K CA -0.920 55.368 56.287 0.003 0.000 0.794 47 K CB 3.035 35.534 32.500 -0.002 0.000 1.181 47 K HN 0.050 nan 8.250 nan 0.000 0.425 48 V N 4.028 123.946 119.914 0.006 0.000 2.529 48 V HA -0.031 4.089 4.120 0.000 0.000 0.292 48 V C 1.322 177.419 176.094 0.004 0.000 1.028 48 V CA 0.493 62.803 62.300 0.016 0.000 1.074 48 V CB 0.791 32.624 31.823 0.016 0.000 0.958 48 V HN 0.822 nan 8.190 nan 0.000 0.481 49 K N 4.667 125.068 120.400 0.000 0.000 2.370 49 K HA 0.196 4.516 4.320 0.000 0.000 0.194 49 K C 0.421 177.001 176.600 -0.033 0.000 1.070 49 K CA 0.263 56.542 56.287 -0.013 0.000 0.998 49 K CB 0.501 32.993 32.500 -0.013 0.000 0.911 49 K HN 0.758 nan 8.250 nan 0.000 0.533 50 N N -0.736 117.939 118.700 -0.042 0.000 2.598 50 N HA 0.436 5.176 4.740 0.000 0.000 0.263 50 N C -2.189 173.246 175.510 -0.125 0.000 1.254 50 N CA -0.526 52.459 53.050 -0.108 0.000 0.863 50 N CB 2.182 40.617 38.487 -0.087 0.000 1.586 50 N HN 0.135 nan 8.380 nan 0.000 0.491 51 A N 1.585 124.228 122.820 -0.295 0.000 2.574 51 A HA 0.654 4.975 4.320 0.000 0.000 0.297 51 A C -2.257 174.987 177.584 -0.567 0.000 1.062 51 A CA -0.346 51.553 52.037 -0.231 0.000 0.686 51 A CB 1.037 19.972 19.000 -0.108 0.000 1.285 51 A HN 0.596 nan 8.150 nan 0.000 0.403 52 Y N 0.297 120.529 120.300 -0.114 0.000 2.406 52 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 52 Y C 0.559 176.443 175.900 -0.028 0.000 0.975 52 Y CA -0.446 57.521 58.100 -0.221 0.000 1.056 52 Y CB 2.657 40.835 38.460 -0.470 0.000 1.210 52 Y HN 0.586 nan 8.280 nan 0.000 0.448 53 S N 2.523 118.373 115.700 0.251 0.000 2.434 53 S HA 0.381 4.851 4.470 0.000 0.000 0.318 53 S C -0.636 174.140 174.600 0.294 0.000 1.062 53 S CA -0.381 57.949 58.200 0.216 0.000 1.116 53 S CB 0.188 63.462 63.200 0.124 0.000 0.977 53 S HN 0.576 nan 8.310 nan 0.000 0.480 54 S N 4.236 120.080 115.700 0.241 0.000 2.498 54 S HA 0.529 4.999 4.470 0.000 0.000 0.324 54 S C -0.450 174.275 174.600 0.209 0.000 1.071 54 S CA -0.558 57.765 58.200 0.205 0.000 1.113 54 S CB 0.589 63.913 63.200 0.208 0.000 0.976 54 S HN 0.631 nan 8.310 nan 0.000 0.462 55 S N 3.288 119.109 115.700 0.202 0.000 2.475 55 S HA 0.340 4.810 4.470 0.000 0.000 0.281 55 S C 1.032 175.951 174.600 0.532 0.000 1.198 55 S CA -0.586 57.803 58.200 0.315 0.000 1.063 55 S CB 1.206 64.577 63.200 0.284 0.000 0.972 55 S HN 0.879 nan 8.310 nan 0.000 0.486 56 T N 0.403 115.265 114.554 0.514 0.000 3.182 56 T HA 0.390 4.740 4.350 0.000 0.000 0.277 56 T C -0.162 174.809 174.700 0.452 0.000 1.013 56 T CA -0.293 62.158 62.100 0.584 0.000 0.900 56 T CB -0.357 68.737 68.868 0.377 0.000 1.098 56 T HN 0.334 nan 8.240 nan 0.000 0.543 57 L N 1.120 122.567 121.223 0.373 0.000 2.385 57 L HA 0.836 5.176 4.340 0.000 0.000 0.273 57 L C -1.730 175.111 176.870 -0.048 0.000 0.990 57 L CA -1.406 53.493 54.840 0.098 0.000 0.821 57 L CB 2.015 44.165 42.059 0.151 0.000 1.279 57 L HN 0.248 nan 8.230 nan 0.000 0.412 58 F N 4.421 123.995 119.950 -0.626 0.000 2.520 58 F HA 0.620 5.147 4.527 0.000 0.000 0.322 58 F C 0.527 176.087 175.800 -0.401 0.000 1.103 58 F CA -0.304 57.292 58.000 -0.672 0.000 0.926 58 F CB 1.826 39.922 39.000 -1.506 0.000 1.154 58 F HN 0.632 nan 8.300 nan 0.000 0.453 59 R N 2.447 122.370 120.500 -0.962 0.000 2.276 59 R HA 0.317 4.657 4.340 0.000 0.000 0.195 59 R C 0.581 176.316 176.300 -0.943 0.000 0.908 59 R CA 0.332 56.011 56.100 -0.701 0.000 1.083 59 R CB 0.541 30.629 30.300 -0.354 0.000 1.182 59 R HN 0.964 nan 8.270 nan 0.000 0.608 60 G N 1.622 109.602 108.800 -1.368 0.000 2.203 60 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 60 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 60 G C 0.529 175.276 174.900 -0.255 0.000 1.058 60 G CA -0.042 44.578 45.100 -0.800 0.000 0.781 60 G HN 0.144 nan 8.290 nan 0.000 0.496 61 L N -0.726 120.383 121.223 -0.191 0.000 2.127 61 L HA -0.081 4.259 4.340 0.000 0.000 0.211 61 L C 2.727 179.557 176.870 -0.067 0.000 1.089 61 L CA 2.066 56.853 54.840 -0.089 0.000 0.757 61 L CB -0.386 41.635 42.059 -0.063 0.000 0.899 61 L HN 0.478 nan 8.230 nan 0.000 0.434 62 E N 0.427 120.638 120.200 0.017 0.000 2.110 62 E HA -0.193 4.157 4.350 0.000 0.000 0.193 62 E C 2.245 178.867 176.600 0.036 0.000 0.988 62 E CA 1.088 57.525 56.400 0.062 0.000 0.804 62 E CB -0.071 29.717 29.700 0.148 0.000 0.745 62 E HN 0.491 nan 8.360 nan 0.000 0.458 63 I N 0.726 121.326 120.570 0.049 0.000 2.202 63 I HA -0.256 3.914 4.170 0.000 0.000 0.242 63 I C 2.265 178.372 176.117 -0.017 0.000 1.091 63 I CA 1.043 62.372 61.300 0.048 0.000 1.368 63 I CB -0.216 37.846 38.000 0.104 0.000 1.058 63 I HN 0.091 nan 8.210 nan 0.000 0.410 64 I N 0.512 121.049 120.570 -0.056 0.000 2.361 64 I HA -0.284 3.886 4.170 0.000 0.000 0.251 64 I C 2.318 178.288 176.117 -0.245 0.000 1.133 64 I CA 1.405 62.640 61.300 -0.108 0.000 1.413 64 I CB -0.200 37.760 38.000 -0.067 0.000 1.073 64 I HN 0.216 nan 8.210 nan 0.000 0.424 65 L N 0.383 121.435 121.223 -0.286 0.000 2.291 65 L HA -0.098 4.242 4.340 0.000 0.000 0.214 65 L C 1.312 178.055 176.870 -0.211 0.000 1.120 65 L CA 0.371 54.973 54.840 -0.396 0.000 0.799 65 L CB -0.350 41.477 42.059 -0.387 0.000 0.925 65 L HN 0.106 nan 8.230 nan 0.000 0.446 66 K N 0.391 120.731 120.400 -0.100 0.000 2.484 66 K HA 0.107 4.427 4.320 0.000 0.000 0.280 66 K C 1.107 177.679 176.600 -0.047 0.000 1.013 66 K CA 0.973 57.239 56.287 -0.034 0.000 1.029 66 K CB 0.246 32.745 32.500 -0.001 0.000 0.902 66 K HN 0.213 nan 8.250 nan 0.000 0.481 67 G N 3.202 111.990 108.800 -0.021 0.000 2.199 67 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 67 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 67 G C 0.092 174.978 174.900 -0.024 0.000 0.982 67 G CA 0.194 45.285 45.100 -0.014 0.000 0.632 67 G HN 0.628 nan 8.290 nan 0.000 0.529 68 R N 0.341 120.803 120.500 -0.064 0.000 2.541 68 R HA 0.434 4.774 4.340 0.000 0.000 0.263 68 R C -0.257 176.034 176.300 -0.014 0.000 1.112 68 R CA -0.532 55.528 56.100 -0.067 0.000 1.170 68 R CB 0.350 30.531 30.300 -0.199 0.000 1.167 68 R HN 0.186 nan 8.270 nan 0.000 0.582 69 D N 1.161 121.574 120.400 0.021 0.000 2.417 69 D HA 0.025 4.665 4.640 0.000 0.000 0.250 69 D C -1.664 174.678 176.300 0.069 0.000 1.166 69 D CA -1.883 52.157 54.000 0.066 0.000 0.881 69 D CB 1.219 42.076 40.800 0.094 0.000 1.164 69 D HN 0.114 nan 8.370 nan 0.000 0.467 70 P HA -0.115 nan 4.420 nan 0.000 0.217 70 P C 1.084 178.435 177.300 0.084 0.000 1.148 70 P CA 1.135 64.292 63.100 0.096 0.000 0.828 70 P CB 0.198 31.969 31.700 0.118 0.000 0.783 71 R N -0.695 119.883 120.500 0.131 0.000 2.193 71 R HA -0.099 4.241 4.340 0.000 0.000 0.229 71 R C 1.249 177.643 176.300 0.156 0.000 1.110 71 R CA 1.110 57.294 56.100 0.141 0.000 0.988 71 R CB -0.593 29.849 30.300 0.238 0.000 0.871 71 R HN 0.243 nan 8.270 nan 0.000 0.458 72 D N 0.316 120.818 120.400 0.169 0.000 2.323 72 D HA 0.016 4.656 4.640 0.000 0.000 0.209 72 D C 1.644 178.079 176.300 0.224 0.000 0.973 72 D CA 0.677 54.845 54.000 0.280 0.000 0.874 72 D CB 0.046 41.019 40.800 0.288 0.000 0.930 72 D HN 0.188 nan 8.370 nan 0.000 0.521 73 A N 1.482 124.304 122.820 0.004 0.000 1.883 73 A HA -0.287 4.034 4.320 0.000 0.000 0.217 73 A C 2.153 179.658 177.584 -0.131 0.000 1.186 73 A CA 2.050 53.967 52.037 -0.200 0.000 0.624 73 A CB -0.787 17.961 19.000 -0.420 0.000 0.822 73 A HN 0.398 nan 8.150 nan 0.000 0.444 74 Q N -1.106 118.602 119.800 -0.153 0.000 2.170 74 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 74 Q C 1.650 177.498 176.000 -0.252 0.000 0.976 74 Q CA 2.016 57.689 55.803 -0.217 0.000 0.858 74 Q CB -0.730 27.808 28.738 -0.333 0.000 0.907 74 Q HN 0.829 nan 8.270 nan 0.000 0.433 75 H N -0.668 118.413 119.070 0.018 0.000 2.395 75 H HA 0.012 4.568 4.556 0.000 0.000 0.299 75 H C 1.239 176.496 175.328 -0.117 0.000 1.070 75 H CA 1.487 57.500 56.048 -0.057 0.000 1.356 75 H CB -0.006 29.714 29.762 -0.070 0.000 1.401 75 H HN 0.193 nan 8.280 nan 0.000 0.524 76 F N 0.494 120.411 119.950 -0.054 0.000 2.084 76 F HA -0.196 4.331 4.527 0.000 0.000 0.296 76 F C 2.817 178.514 175.800 -0.172 0.000 1.111 76 F CA 1.623 59.551 58.000 -0.121 0.000 1.224 76 F CB -0.797 38.109 39.000 -0.157 0.000 0.991 76 F HN 0.219 nan 8.300 nan 0.000 0.471 77 T N -2.375 112.181 114.554 0.003 0.000 2.995 77 T HA -0.180 4.170 4.350 0.000 0.000 0.269 77 T C 1.801 176.471 174.700 -0.050 0.000 1.091 77 T CA 1.035 63.090 62.100 -0.074 0.000 1.128 77 T CB -0.508 68.336 68.868 -0.039 0.000 0.891 77 T HN 0.364 nan 8.240 nan 0.000 0.492 78 Q N 0.567 120.335 119.800 -0.054 0.000 2.170 78 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 78 Q C 1.772 177.643 176.000 -0.215 0.000 0.976 78 Q CA 1.021 56.776 55.803 -0.080 0.000 0.858 78 Q CB -0.031 28.613 28.738 -0.158 0.000 0.907 78 Q HN 0.321 nan 8.270 nan 0.000 0.433 79 R N -0.462 119.880 120.500 -0.263 0.000 2.328 79 R HA 0.044 4.384 4.340 0.000 0.000 0.200 79 R C 1.686 177.951 176.300 -0.058 0.000 0.983 79 R CA 0.658 56.660 56.100 -0.164 0.000 1.062 79 R CB -0.450 29.764 30.300 -0.143 0.000 0.956 79 R HN 0.220 nan 8.270 nan 0.000 0.479 80 T N -0.813 113.658 114.554 -0.138 0.000 2.737 80 T HA -0.137 4.213 4.350 0.000 0.000 0.269 80 T C 0.768 175.450 174.700 -0.029 0.000 1.040 80 T CA 1.309 63.299 62.100 -0.183 0.000 1.142 80 T CB -0.130 68.354 68.868 -0.640 0.000 0.861 80 T HN 0.377 nan 8.240 nan 0.000 0.456 81 C N -0.113 119.240 119.300 0.089 0.000 3.046 81 C HA 0.604 5.064 4.460 0.000 0.000 0.388 81 C C 1.300 176.482 174.990 0.320 0.000 1.041 81 C CA -0.545 58.590 59.018 0.195 0.000 1.241 81 C CB 0.970 28.845 27.740 0.226 0.000 1.638 81 C HN 0.480 nan 8.230 nan 0.000 0.539 82 G N 2.704 111.634 108.800 0.218 0.000 2.986 82 G HA2 0.207 4.167 3.960 0.000 0.000 0.213 82 G HA3 0.207 4.167 3.960 0.000 0.000 0.213 82 G C 0.981 175.911 174.900 0.049 0.000 1.156 82 G CA 1.024 46.158 45.100 0.055 0.000 0.763 82 G HN 0.707 nan 8.290 nan 0.000 0.547 83 V N 1.318 121.294 119.914 0.105 0.000 2.256 83 V HA -0.095 4.025 4.120 0.000 0.000 0.240 83 V C 2.409 178.587 176.094 0.140 0.000 1.036 83 V CA 1.545 63.916 62.300 0.117 0.000 1.008 83 V CB -0.603 31.288 31.823 0.113 0.000 0.648 83 V HN 0.588 nan 8.190 nan 0.000 0.453 84 C N 1.172 120.560 119.300 0.146 0.000 3.093 84 C HA 0.392 4.852 4.460 0.000 0.000 0.515 84 C C 1.165 176.271 174.990 0.192 0.000 1.253 84 C CA -0.976 58.118 59.018 0.127 0.000 1.476 84 C CB -2.452 25.333 27.740 0.075 0.000 1.873 84 C HN 0.460 nan 8.230 nan 0.000 0.632 85 T N -0.436 114.246 114.554 0.214 0.000 2.791 85 T HA 0.142 4.492 4.350 0.000 0.000 0.323 85 T C 0.573 175.475 174.700 0.336 0.000 1.082 85 T CA 1.497 63.781 62.100 0.308 0.000 1.084 85 T CB 0.078 69.079 68.868 0.221 0.000 0.992 85 T HN 1.282 nan 8.240 nan 0.000 0.547 86 Y N 0.251 120.677 120.300 0.210 0.000 2.902 86 Y HA -0.409 4.141 4.550 0.000 0.000 0.486 86 Y C 2.005 177.950 175.900 0.074 0.000 1.163 86 Y CA 2.949 61.144 58.100 0.158 0.000 2.765 86 Y CB -2.018 36.555 38.460 0.188 0.000 0.870 86 Y HN 0.884 nan 8.280 nan 0.000 0.536 87 T N -1.946 112.526 114.554 -0.137 0.000 2.699 87 T HA -0.275 4.075 4.350 0.000 0.000 0.268 87 T C 1.379 175.815 174.700 -0.440 0.000 1.036 87 T CA 2.030 63.903 62.100 -0.378 0.000 1.147 87 T CB -0.740 67.943 68.868 -0.309 0.000 0.862 87 T HN 0.761 nan 8.240 nan 0.000 0.446 88 H N 0.992 119.980 119.070 -0.136 0.000 2.436 88 H HA 0.362 4.918 4.556 0.000 0.000 0.294 88 H C 2.806 178.046 175.328 -0.148 0.000 1.048 88 H CA 1.033 57.020 56.048 -0.101 0.000 1.353 88 H CB -0.447 29.384 29.762 0.115 0.000 1.414 88 H HN 0.582 nan 8.280 nan 0.000 0.536 89 A N 1.377 124.167 122.820 -0.050 0.000 1.902 89 A HA -0.141 4.179 4.320 0.000 0.000 0.217 89 A C 2.458 179.883 177.584 -0.264 0.000 1.181 89 A CA 1.203 53.160 52.037 -0.133 0.000 0.623 89 A CB -0.686 18.277 19.000 -0.062 0.000 0.818 89 A HN 0.272 nan 8.150 nan 0.000 0.443 90 L N -0.316 120.635 121.223 -0.454 0.000 2.056 90 L HA -0.027 4.313 4.340 0.000 0.000 0.207 90 L C 2.665 179.293 176.870 -0.403 0.000 1.078 90 L CA 2.180 56.724 54.840 -0.494 0.000 0.749 90 L CB -0.784 40.806 42.059 -0.781 0.000 0.901 90 L HN 0.332 nan 8.230 nan 0.000 0.433 91 A N -1.693 120.832 122.820 -0.492 0.000 1.898 91 A HA -0.164 4.157 4.320 0.000 0.000 0.216 91 A C 2.413 179.723 177.584 -0.455 0.000 1.181 91 A CA 1.908 53.586 52.037 -0.598 0.000 0.620 91 A CB -0.897 17.491 19.000 -1.020 0.000 0.819 91 A HN 0.499 nan 8.150 nan 0.000 0.442 92 S N -0.648 114.906 115.700 -0.243 0.000 2.383 92 S HA -0.098 4.372 4.470 0.000 0.000 0.227 92 S C 2.043 176.617 174.600 -0.043 0.000 1.026 92 S CA 1.691 59.978 58.200 0.145 0.000 0.981 92 S CB -0.380 62.959 63.200 0.233 0.000 0.818 92 S HN 0.706 nan 8.310 nan 0.000 0.472 93 T N 1.933 116.390 114.554 -0.162 0.000 2.777 93 T HA -0.008 4.342 4.350 0.000 0.000 0.266 93 T C 1.878 176.441 174.700 -0.229 0.000 1.040 93 T CA 0.897 62.876 62.100 -0.202 0.000 1.141 93 T CB -0.127 68.603 68.868 -0.230 0.000 0.868 93 T HN 0.321 nan 8.240 nan 0.000 0.444 94 R N 0.129 120.477 120.500 -0.254 0.000 2.105 94 R HA -0.073 4.267 4.340 0.000 0.000 0.239 94 R C 2.857 178.977 176.300 -0.301 0.000 1.135 94 R CA 1.316 57.245 56.100 -0.285 0.000 0.967 94 R CB -0.846 29.275 30.300 -0.298 0.000 0.861 94 R HN 0.412 nan 8.270 nan 0.000 0.442 95 C N 0.105 119.243 119.300 -0.271 0.000 2.432 95 C HA -0.043 4.418 4.460 0.000 0.000 0.277 95 C C 2.540 177.430 174.990 -0.166 0.000 1.249 95 C CA 0.655 59.522 59.018 -0.251 0.000 1.725 95 C CB -0.631 26.992 27.740 -0.195 0.000 2.028 95 C HN 0.284 nan 8.230 nan 0.000 0.477 96 V N 1.192 121.028 119.914 -0.130 0.000 2.453 96 V HA -0.100 4.020 4.120 0.000 0.000 0.247 96 V C 2.269 178.214 176.094 -0.249 0.000 1.048 96 V CA 2.244 64.455 62.300 -0.149 0.000 1.049 96 V CB -0.765 30.977 31.823 -0.135 0.000 0.672 96 V HN 0.485 nan 8.190 nan 0.000 0.457 97 D N 0.429 120.657 120.400 -0.287 0.000 2.116 97 D HA -0.218 4.422 4.640 0.000 0.000 0.193 97 D C 2.110 178.307 176.300 -0.172 0.000 0.998 97 D CA 1.619 55.452 54.000 -0.278 0.000 0.836 97 D CB -0.462 40.181 40.800 -0.261 0.000 0.951 97 D HN 0.462 nan 8.370 nan 0.000 0.449 98 N N 0.609 119.181 118.700 -0.213 0.000 2.106 98 N HA -0.150 4.590 4.740 0.000 0.000 0.188 98 N C 1.785 177.290 175.510 -0.007 0.000 1.029 98 N CA 1.474 54.428 53.050 -0.159 0.000 0.848 98 N CB 0.010 38.332 38.487 -0.276 0.000 1.007 98 N HN 0.073 nan 8.380 nan 0.000 0.423 99 A N 0.769 123.566 122.820 -0.038 0.000 1.908 99 A HA -0.084 4.236 4.320 0.000 0.000 0.218 99 A C 2.285 179.885 177.584 0.028 0.000 1.181 99 A CA 1.502 53.540 52.037 0.003 0.000 0.627 99 A CB -0.634 18.363 19.000 -0.004 0.000 0.818 99 A HN 0.234 nan 8.150 nan 0.000 0.445 100 V N -1.039 118.877 119.914 0.003 0.000 3.541 100 V HA 0.262 4.382 4.120 0.000 0.000 0.267 100 V C 1.741 177.905 176.094 0.117 0.000 1.213 100 V CA 0.885 63.230 62.300 0.075 0.000 1.149 100 V CB -0.816 31.021 31.823 0.022 0.000 0.822 100 V HN 1.130 nan 8.190 nan 0.000 0.462 101 G N 0.653 109.523 108.800 0.118 0.000 2.147 101 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 101 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 101 G C 0.174 175.181 174.900 0.177 0.000 1.005 101 G CA 0.422 45.619 45.100 0.161 0.000 0.713 101 G HN 0.535 nan 8.290 nan 0.000 0.515 102 V N 1.287 121.285 119.914 0.139 0.000 2.607 102 V HA 0.554 4.674 4.120 0.000 0.000 0.289 102 V C 0.295 176.454 176.094 0.108 0.000 1.053 102 V CA -0.858 61.538 62.300 0.161 0.000 0.996 102 V CB 0.989 32.873 31.823 0.101 0.000 0.995 102 V HN 0.360 nan 8.190 nan 0.000 0.476 103 H N 7.223 126.357 119.070 0.107 0.000 2.623 103 H HA 0.352 4.909 4.556 0.000 0.000 0.299 103 H C 0.263 175.642 175.328 0.084 0.000 1.052 103 H CA -0.292 55.829 56.048 0.122 0.000 1.231 103 H CB 1.206 30.972 29.762 0.007 0.000 1.389 103 H HN 0.758 nan 8.280 nan 0.000 0.469 104 I N 1.285 121.927 120.570 0.119 0.000 2.882 104 I HA 0.311 4.481 4.170 0.000 0.000 0.286 104 I C -2.362 173.795 176.117 0.066 0.000 1.139 104 I CA -2.033 59.306 61.300 0.066 0.000 1.379 104 I CB 0.225 38.226 38.000 0.003 0.000 1.410 104 I HN 0.167 nan 8.210 nan 0.000 0.594 105 P HA 0.114 nan 4.420 nan 0.000 0.270 105 P C 0.119 177.426 177.300 0.011 0.000 1.223 105 P CA -0.348 62.779 63.100 0.046 0.000 0.785 105 P CB 0.570 32.303 31.700 0.055 0.000 0.923 106 K N 1.126 121.531 120.400 0.009 0.000 2.044 106 K HA -0.213 4.107 4.320 0.000 0.000 0.210 106 K C 1.541 178.116 176.600 -0.040 0.000 1.049 106 K CA 1.645 57.895 56.287 -0.061 0.000 0.927 106 K CB -0.269 32.246 32.500 0.025 0.000 0.713 106 K HN 0.411 nan 8.250 nan 0.000 0.443 107 N N 0.416 119.188 118.700 0.120 0.000 2.244 107 N HA -0.121 4.619 4.740 0.000 0.000 0.183 107 N C 1.581 177.093 175.510 0.004 0.000 1.016 107 N CA 1.139 54.307 53.050 0.198 0.000 0.866 107 N CB -0.213 38.405 38.487 0.218 0.000 0.980 107 N HN 0.202 nan 8.380 nan 0.000 0.430 108 A N 0.336 123.144 122.820 -0.021 0.000 1.902 108 A HA -0.101 4.219 4.320 0.000 0.000 0.217 108 A C 2.378 179.929 177.584 -0.055 0.000 1.181 108 A CA 1.805 53.816 52.037 -0.043 0.000 0.623 108 A CB -0.984 17.998 19.000 -0.029 0.000 0.818 108 A HN 0.255 nan 8.150 nan 0.000 0.443 109 T N -1.134 113.362 114.554 -0.096 0.000 2.708 109 T HA -0.164 4.187 4.350 0.000 0.000 0.266 109 T C 1.708 176.331 174.700 -0.128 0.000 1.037 109 T CA 1.758 63.783 62.100 -0.125 0.000 1.146 109 T CB -0.490 68.257 68.868 -0.201 0.000 0.865 109 T HN 0.596 nan 8.240 nan 0.000 0.435 110 Y N 0.810 121.038 120.300 -0.120 0.000 2.128 110 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 110 Y C 2.340 178.005 175.900 -0.392 0.000 1.154 110 Y CA 0.816 58.764 58.100 -0.252 0.000 1.149 110 Y CB -0.358 37.894 38.460 -0.347 0.000 0.976 110 Y HN 0.159 nan 8.280 nan 0.000 0.505 111 I N -0.325 120.050 120.570 -0.325 0.000 2.202 111 I HA -0.296 3.874 4.170 0.000 0.000 0.242 111 I C 2.380 178.475 176.117 -0.038 0.000 1.091 111 I CA 1.295 62.344 61.300 -0.418 0.000 1.368 111 I CB -0.373 37.346 38.000 -0.469 0.000 1.058 111 I HN 0.133 nan 8.210 nan 0.000 0.410 112 R N 0.693 121.272 120.500 0.131 0.000 2.091 112 R HA -0.157 4.183 4.340 0.000 0.000 0.238 112 R C 2.052 178.550 176.300 0.331 0.000 1.136 112 R CA 1.837 58.141 56.100 0.340 0.000 0.959 112 R CB -0.552 29.886 30.300 0.230 0.000 0.856 112 R HN 0.519 nan 8.270 nan 0.000 0.437 113 N N 0.361 119.197 118.700 0.226 0.000 2.188 113 N HA -0.120 4.620 4.740 0.000 0.000 0.184 113 N C 1.824 177.528 175.510 0.323 0.000 1.018 113 N CA 0.731 53.996 53.050 0.358 0.000 0.858 113 N CB -0.031 38.653 38.487 0.328 0.000 0.989 113 N HN 0.126 nan 8.380 nan 0.000 0.426 114 L N 0.617 121.899 121.223 0.098 0.000 2.056 114 L HA -0.127 4.213 4.340 0.000 0.000 0.207 114 L C 2.213 179.179 176.870 0.161 0.000 1.078 114 L CA 0.780 55.630 54.840 0.018 0.000 0.749 114 L CB -0.312 41.581 42.059 -0.278 0.000 0.901 114 L HN 0.044 nan 8.230 nan 0.000 0.433 115 V N -0.261 119.716 119.914 0.105 0.000 2.427 115 V HA -0.269 3.851 4.120 0.000 0.000 0.248 115 V C 2.316 178.549 176.094 0.232 0.000 1.051 115 V CA 1.441 63.756 62.300 0.025 0.000 1.048 115 V CB -0.355 31.245 31.823 -0.371 0.000 0.666 115 V HN 0.317 nan 8.190 nan 0.000 0.456 116 L N 1.357 122.882 121.223 0.505 0.000 2.056 116 L HA 0.043 4.383 4.340 0.000 0.000 0.207 116 L C 2.359 179.643 176.870 0.689 0.000 1.078 116 L CA 2.308 57.550 54.840 0.670 0.000 0.749 116 L CB -1.268 41.158 42.059 0.612 0.000 0.901 116 L HN 0.258 nan 8.230 nan 0.000 0.433 117 G N -0.945 108.242 108.800 0.644 0.000 2.440 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 117 G C 1.607 176.746 174.900 0.397 0.000 1.154 117 G CA 0.837 46.210 45.100 0.454 0.000 0.767 117 G HN 0.619 nan 8.290 nan 0.000 0.552 118 A N 0.291 123.320 122.820 0.347 0.000 1.933 118 A HA -0.096 4.224 4.320 0.000 0.000 0.218 118 A C 2.309 180.058 177.584 0.275 0.000 1.175 118 A CA 2.290 54.489 52.037 0.271 0.000 0.628 118 A CB -0.472 18.664 19.000 0.226 0.000 0.814 118 A HN 0.440 nan 8.150 nan 0.000 0.444 119 Q N -0.963 119.018 119.800 0.302 0.000 2.061 119 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 119 Q C 1.694 177.839 176.000 0.241 0.000 0.984 119 Q CA 2.247 58.209 55.803 0.265 0.000 0.846 119 Q CB -0.700 28.212 28.738 0.291 0.000 0.902 119 Q HN 0.689 nan 8.270 nan 0.000 0.421 120 Y N 0.089 120.484 120.300 0.158 0.000 2.165 120 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 120 Y C 2.006 177.909 175.900 0.004 0.000 1.155 120 Y CA 1.610 59.707 58.100 -0.006 0.000 1.164 120 Y CB -0.126 38.394 38.460 0.101 0.000 0.978 120 Y HN 0.124 nan 8.280 nan 0.000 0.513 121 L N -1.372 120.043 121.223 0.320 0.000 2.056 121 L HA -0.256 4.085 4.340 0.000 0.000 0.207 121 L C 2.561 179.560 176.870 0.215 0.000 1.078 121 L CA 1.664 56.672 54.840 0.280 0.000 0.749 121 L CB -0.912 41.307 42.059 0.267 0.000 0.901 121 L HN 0.387 nan 8.230 nan 0.000 0.433 122 H N 0.327 119.468 119.070 0.118 0.000 2.290 122 H HA -0.242 4.314 4.556 0.000 0.000 0.298 122 H C 1.884 177.264 175.328 0.088 0.000 1.087 122 H CA 2.289 58.382 56.048 0.074 0.000 1.291 122 H CB 0.094 29.887 29.762 0.052 0.000 1.369 122 H HN 0.304 nan 8.280 nan 0.000 0.492 123 D N -0.292 120.153 120.400 0.075 0.000 2.084 123 D HA -0.155 4.486 4.640 0.000 0.000 0.194 123 D C 2.143 178.514 176.300 0.120 0.000 0.990 123 D CA 1.109 55.138 54.000 0.049 0.000 0.826 123 D CB -0.286 40.528 40.800 0.024 0.000 0.971 123 D HN 0.455 nan 8.370 nan 0.000 0.453 124 H N 0.175 119.312 119.070 0.112 0.000 2.389 124 H HA 0.033 4.589 4.556 0.000 0.000 0.299 124 H C 2.377 177.686 175.328 -0.033 0.000 1.081 124 H CA 0.471 56.599 56.048 0.133 0.000 1.345 124 H CB -0.375 29.542 29.762 0.259 0.000 1.393 124 H HN 0.266 nan 8.280 nan 0.000 0.520 125 I N -0.279 120.305 120.570 0.023 0.000 2.179 125 I HA -0.229 3.941 4.170 0.000 0.000 0.242 125 I C 2.313 178.378 176.117 -0.086 0.000 1.088 125 I CA 0.838 62.057 61.300 -0.135 0.000 1.357 125 I CB -0.202 37.796 38.000 -0.003 0.000 1.051 125 I HN 0.022 nan 8.210 nan 0.000 0.409 126 V N 0.387 120.235 119.914 -0.110 0.000 2.407 126 V HA -0.324 3.796 4.120 0.000 0.000 0.248 126 V C 2.478 178.551 176.094 -0.035 0.000 1.055 126 V CA 2.024 64.291 62.300 -0.055 0.000 1.049 126 V CB -0.989 30.771 31.823 -0.104 0.000 0.662 126 V HN 0.532 nan 8.190 nan 0.000 0.455 127 H N -0.611 118.447 119.070 -0.020 0.000 2.290 127 H HA -0.243 4.313 4.556 0.000 0.000 0.298 127 H C 2.310 177.631 175.328 -0.011 0.000 1.087 127 H CA 2.514 58.568 56.048 0.011 0.000 1.291 127 H CB -0.207 29.604 29.762 0.082 0.000 1.369 127 H HN 0.449 nan 8.280 nan 0.000 0.492 128 F N 0.495 120.307 119.950 -0.229 0.000 2.102 128 F HA -0.268 4.259 4.527 0.000 0.000 0.298 128 F C 1.950 177.483 175.800 -0.445 0.000 1.105 128 F CA 1.611 59.411 58.000 -0.334 0.000 1.239 128 F CB -0.477 38.215 39.000 -0.513 0.000 0.991 128 F HN 0.093 nan 8.300 nan 0.000 0.474 129 Y N -0.712 119.352 120.300 -0.395 0.000 2.176 129 Y HA -0.087 4.464 4.550 0.000 0.000 0.291 129 Y C 2.506 178.136 175.900 -0.449 0.000 1.122 129 Y CA 2.135 59.922 58.100 -0.522 0.000 1.128 129 Y CB -0.924 37.102 38.460 -0.724 0.000 1.005 129 Y HN 0.127 nan 8.280 nan 0.000 0.509 130 H N -1.525 117.491 119.070 -0.091 0.000 2.547 130 H HA 0.144 4.700 4.556 0.000 0.000 0.272 130 H C 1.593 176.870 175.328 -0.085 0.000 0.971 130 H CA 0.711 56.673 56.048 -0.143 0.000 1.245 130 H CB 0.302 29.917 29.762 -0.245 0.000 1.440 130 H HN 0.207 nan 8.280 nan 0.000 0.540 131 L N -1.072 120.058 121.223 -0.156 0.000 2.433 131 L HA 0.041 4.381 4.340 0.000 0.000 0.200 131 L C 2.106 178.702 176.870 -0.456 0.000 1.059 131 L CA 0.466 55.124 54.840 -0.303 0.000 0.835 131 L CB -0.031 41.824 42.059 -0.340 0.000 1.076 131 L HN 0.281 nan 8.230 nan 0.000 0.481 132 H N 0.597 119.273 119.070 -0.657 0.000 2.431 132 H HA 0.188 4.744 4.556 0.000 0.000 0.295 132 H C 2.067 177.222 175.328 -0.288 0.000 1.038 132 H CA 0.926 56.672 56.048 -0.503 0.000 1.360 132 H CB 0.321 29.816 29.762 -0.445 0.000 1.433 132 H HN 0.187 nan 8.280 nan 0.000 0.536 133 A N 0.818 123.466 122.820 -0.286 0.000 1.972 133 A HA -0.079 4.241 4.320 0.000 0.000 0.219 133 A C 2.390 179.955 177.584 -0.032 0.000 1.169 133 A CA 1.048 52.914 52.037 -0.285 0.000 0.635 133 A CB -0.878 17.895 19.000 -0.377 0.000 0.810 133 A HN 0.423 nan 8.150 nan 0.000 0.446 134 L N -0.237 121.020 121.223 0.058 0.000 2.549 134 L HA -0.121 4.219 4.340 0.000 0.000 0.229 134 L C 1.051 178.055 176.870 0.223 0.000 1.158 134 L CA 0.523 55.483 54.840 0.201 0.000 0.842 134 L CB -0.454 41.777 42.059 0.286 0.000 0.952 134 L HN 0.276 nan 8.230 nan 0.000 0.452 135 D N -0.424 119.957 120.400 -0.031 0.000 2.347 135 D HA -0.071 4.569 4.640 0.000 0.000 0.215 135 D C 1.347 177.126 176.300 -0.869 0.000 0.976 135 D CA 1.221 55.002 54.000 -0.366 0.000 0.884 135 D CB 0.220 40.632 40.800 -0.646 0.000 0.915 135 D HN 0.330 nan 8.370 nan 0.000 0.526 136 F N -0.926 118.777 119.950 -0.412 0.000 2.876 136 F HA 0.176 4.703 4.527 0.000 0.000 0.344 136 F C 0.438 176.180 175.800 -0.096 0.000 1.029 136 F CA -0.235 57.410 58.000 -0.592 0.000 1.154 136 F CB 0.865 39.401 39.000 -0.772 0.000 1.040 136 F HN -0.339 nan 8.300 nan 0.000 0.576 137 V N 1.453 121.478 119.914 0.185 0.000 2.398 137 V HA 0.246 4.366 4.120 0.000 0.000 0.286 137 V C -0.772 175.172 176.094 -0.250 0.000 1.026 137 V CA -0.757 61.560 62.300 0.030 0.000 0.868 137 V CB 1.527 33.307 31.823 -0.071 0.000 0.982 137 V HN -0.012 nan 8.190 nan 0.000 0.443 138 D N 4.337 124.511 120.400 -0.376 0.000 2.441 138 D HA 0.200 4.840 4.640 0.000 0.000 0.221 138 D C 0.871 176.628 176.300 -0.905 0.000 1.156 138 D CA -0.125 53.253 54.000 -1.037 0.000 0.896 138 D CB 1.701 42.220 40.800 -0.468 0.000 1.028 138 D HN 0.225 nan 8.370 nan 0.000 0.509 139 V N 3.392 122.583 119.914 -1.205 0.000 2.407 139 V HA -0.249 3.872 4.120 0.000 0.000 0.248 139 V C 2.560 178.368 176.094 -0.478 0.000 1.055 139 V CA 2.398 64.262 62.300 -0.727 0.000 1.049 139 V CB -0.883 30.391 31.823 -0.915 0.000 0.662 139 V HN 0.734 nan 8.190 nan 0.000 0.455 140 T N -1.019 113.313 114.554 -0.370 0.000 2.915 140 T HA -0.077 4.273 4.350 0.000 0.000 0.269 140 T C 1.859 176.484 174.700 -0.125 0.000 1.071 140 T CA 1.223 63.236 62.100 -0.145 0.000 1.132 140 T CB -0.422 68.456 68.868 0.016 0.000 0.878 140 T HN 0.469 nan 8.240 nan 0.000 0.479 141 A N 1.470 124.194 122.820 -0.159 0.000 2.121 141 A HA 0.471 4.791 4.320 0.000 0.000 0.218 141 A C 2.672 180.197 177.584 -0.097 0.000 1.154 141 A CA 1.224 53.203 52.037 -0.097 0.000 0.679 141 A CB -1.106 17.844 19.000 -0.084 0.000 0.795 141 A HN 0.701 nan 8.150 nan 0.000 0.458 142 A N -0.575 122.162 122.820 -0.138 0.000 2.070 142 A HA -0.013 4.307 4.320 0.000 0.000 0.220 142 A C 1.797 179.334 177.584 -0.077 0.000 1.159 142 A CA 1.377 53.347 52.037 -0.112 0.000 0.656 142 A CB -0.374 18.537 19.000 -0.150 0.000 0.800 142 A HN 0.382 nan 8.150 nan 0.000 0.453 143 L N -0.446 120.735 121.223 -0.069 0.000 2.275 143 L HA -0.056 4.284 4.340 0.000 0.000 0.215 143 L C 1.850 178.704 176.870 -0.027 0.000 1.119 143 L CA 1.513 56.330 54.840 -0.039 0.000 0.790 143 L CB -0.522 41.522 42.059 -0.025 0.000 0.919 143 L HN 0.251 nan 8.230 nan 0.000 0.443 144 K N -0.424 119.959 120.400 -0.028 0.000 2.459 144 K HA 0.236 4.556 4.320 0.000 0.000 0.193 144 K C 0.785 177.374 176.600 -0.018 0.000 1.030 144 K CA 0.231 56.508 56.287 -0.018 0.000 1.026 144 K CB -0.102 32.391 32.500 -0.013 0.000 0.809 144 K HN 0.201 nan 8.250 nan 0.000 0.504 145 A N 1.855 124.659 122.820 -0.026 0.000 2.351 145 A HA 0.079 4.399 4.320 0.000 0.000 0.257 145 A C -0.206 177.367 177.584 -0.019 0.000 1.087 145 A CA -0.380 51.642 52.037 -0.025 0.000 0.798 145 A CB 0.282 19.261 19.000 -0.035 0.000 1.033 145 A HN 0.091 nan 8.150 nan 0.000 0.488 146 D N 1.748 122.138 120.400 -0.016 0.000 2.339 146 D HA 0.265 4.905 4.640 0.000 0.000 0.241 146 D C -1.564 174.727 176.300 -0.015 0.000 1.183 146 D CA -1.935 52.058 54.000 -0.012 0.000 0.859 146 D CB 1.193 41.988 40.800 -0.009 0.000 1.067 146 D HN 0.155 nan 8.370 nan 0.000 0.484 147 P HA -0.068 nan 4.420 nan 0.000 0.221 147 P C 1.012 178.305 177.300 -0.012 0.000 1.150 147 P CA 0.633 63.724 63.100 -0.016 0.000 0.800 147 P CB 0.260 31.952 31.700 -0.013 0.000 0.787 148 A N 1.025 123.840 122.820 -0.008 0.000 1.873 148 A HA -0.187 4.133 4.320 0.000 0.000 0.215 148 A C 2.422 180.002 177.584 -0.006 0.000 1.186 148 A CA 1.952 53.985 52.037 -0.006 0.000 0.616 148 A CB -1.225 17.773 19.000 -0.004 0.000 0.823 148 A HN 0.151 nan 8.150 nan 0.000 0.442 149 K N -0.215 120.181 120.400 -0.008 0.000 2.026 149 K HA -0.101 4.219 4.320 0.000 0.000 0.208 149 K C 2.143 178.737 176.600 -0.010 0.000 1.048 149 K CA 1.347 57.630 56.287 -0.008 0.000 0.929 149 K CB -0.383 32.113 32.500 -0.008 0.000 0.713 149 K HN 0.329 nan 8.250 nan 0.000 0.439 150 A N 1.094 123.906 122.820 -0.014 0.000 1.908 150 A HA -0.145 4.175 4.320 0.000 0.000 0.218 150 A C 2.348 179.923 177.584 -0.015 0.000 1.181 150 A CA 2.024 54.049 52.037 -0.020 0.000 0.627 150 A CB -0.882 18.099 19.000 -0.032 0.000 0.818 150 A HN 0.528 nan 8.150 nan 0.000 0.445 151 A N -0.427 122.386 122.820 -0.010 0.000 1.933 151 A HA -0.151 4.169 4.320 0.000 0.000 0.218 151 A C 2.089 179.675 177.584 0.003 0.000 1.175 151 A CA 2.103 54.139 52.037 -0.001 0.000 0.628 151 A CB -0.421 18.579 19.000 0.001 0.000 0.814 151 A HN 0.541 nan 8.150 nan 0.000 0.444 152 K N -0.410 119.990 120.400 -0.001 0.000 2.057 152 K HA -0.091 4.229 4.320 0.000 0.000 0.207 152 K C 1.738 178.338 176.600 0.001 0.000 1.049 152 K CA 1.643 57.929 56.287 -0.000 0.000 0.931 152 K CB -0.280 32.218 32.500 -0.003 0.000 0.714 152 K HN 0.214 nan 8.250 nan 0.000 0.440 153 V N 0.820 120.734 119.914 -0.000 0.000 2.307 153 V HA -0.214 3.906 4.120 0.000 0.000 0.245 153 V C 2.319 178.420 176.094 0.011 0.000 1.045 153 V CA 1.942 64.244 62.300 0.002 0.000 1.024 153 V CB -0.685 31.137 31.823 -0.001 0.000 0.651 153 V HN 0.495 nan 8.190 nan 0.000 0.449 154 A N -0.406 122.424 122.820 0.017 0.000 1.933 154 A HA -0.202 4.118 4.320 0.000 0.000 0.218 154 A C 2.424 180.031 177.584 0.038 0.000 1.175 154 A CA 2.248 54.313 52.037 0.046 0.000 0.628 154 A CB -0.600 18.433 19.000 0.055 0.000 0.814 154 A HN 0.513 nan 8.150 nan 0.000 0.444 155 S N 0.012 115.725 115.700 0.021 0.000 2.461 155 S HA -0.078 4.392 4.470 0.000 0.000 0.228 155 S C 2.131 176.732 174.600 0.002 0.000 1.005 155 S CA 1.215 59.422 58.200 0.011 0.000 0.942 155 S CB -0.215 62.989 63.200 0.007 0.000 0.776 155 S HN 0.886 nan 8.310 nan 0.000 0.514 156 S N 1.882 117.583 115.700 0.002 0.000 2.496 156 S HA 0.089 4.559 4.470 0.000 0.000 0.224 156 S C 1.610 176.205 174.600 -0.009 0.000 0.996 156 S CA 0.261 58.458 58.200 -0.005 0.000 0.927 156 S CB -0.621 62.577 63.200 -0.005 0.000 0.774 156 S HN 0.726 nan 8.310 nan 0.000 0.524 157 I N -1.499 119.069 120.570 -0.005 0.000 3.968 157 I HA 0.428 4.598 4.170 0.000 0.000 0.328 157 I C 0.456 176.557 176.117 -0.026 0.000 1.290 157 I CA -0.410 60.881 61.300 -0.014 0.000 1.163 157 I CB 0.371 38.369 38.000 -0.003 0.000 1.024 157 I HN 0.256 nan 8.210 nan 0.000 0.413 158 S N 1.114 116.801 115.700 -0.022 0.000 2.569 158 S HA 0.570 5.040 4.470 0.000 0.000 0.280 158 S C -2.138 172.441 174.600 -0.036 0.000 1.111 158 S CA -1.100 57.075 58.200 -0.041 0.000 0.887 158 S CB 1.742 64.914 63.200 -0.047 0.000 1.095 158 S HN -0.075 nan 8.310 nan 0.000 0.476 159 P HA 0.018 nan 4.420 nan 0.000 0.226 159 P C 0.151 177.431 177.300 -0.033 0.000 1.153 159 P CA 0.369 63.447 63.100 -0.037 0.000 0.777 159 P CB -0.026 31.649 31.700 -0.042 0.000 0.794 160 R N 1.274 121.749 120.500 -0.041 0.000 2.401 160 R HA 0.149 4.489 4.340 0.000 0.000 0.299 160 R C -0.162 176.131 176.300 -0.011 0.000 1.064 160 R CA -0.119 55.962 56.100 -0.032 0.000 1.000 160 R CB 0.223 30.493 30.300 -0.051 0.000 0.973 160 R HN -0.042 nan 8.270 nan 0.000 0.438 161 K N 2.254 122.651 120.400 -0.005 0.000 2.234 161 K HA 0.198 4.518 4.320 0.000 0.000 0.282 161 K C -0.678 175.931 176.600 0.016 0.000 1.039 161 K CA -0.110 56.180 56.287 0.004 0.000 0.928 161 K CB 1.803 34.303 32.500 -0.000 0.000 1.039 161 K HN 0.409 nan 8.250 nan 0.000 0.470 162 T N 1.793 116.362 114.554 0.025 0.000 2.807 162 T HA 0.344 4.694 4.350 0.000 0.000 0.279 162 T C -0.223 174.489 174.700 0.021 0.000 0.993 162 T CA -0.883 61.238 62.100 0.035 0.000 0.970 162 T CB 1.291 70.194 68.868 0.059 0.000 0.950 162 T HN 0.740 nan 8.240 nan 0.000 0.441 163 T N -0.254 114.311 114.554 0.017 0.000 2.936 163 T HA 0.680 5.030 4.350 0.000 0.000 0.282 163 T C 1.705 176.408 174.700 0.007 0.000 1.003 163 T CA -0.396 61.709 62.100 0.010 0.000 1.005 163 T CB 1.283 70.156 68.868 0.008 0.000 1.097 163 T HN 0.463 nan 8.240 nan 0.000 0.532 164 A N 0.868 123.689 122.820 0.003 0.000 1.940 164 A HA 0.145 4.465 4.320 0.000 0.000 0.219 164 A C 2.564 180.149 177.584 0.001 0.000 1.176 164 A CA 1.970 54.006 52.037 -0.001 0.000 0.631 164 A CB -1.533 17.466 19.000 -0.002 0.000 0.814 164 A HN 1.271 nan 8.150 nan 0.000 0.446 165 A N -0.279 122.543 122.820 0.003 0.000 1.969 165 A HA -0.128 4.192 4.320 0.000 0.000 0.218 165 A C 1.734 179.322 177.584 0.007 0.000 1.169 165 A CA 1.647 53.686 52.037 0.004 0.000 0.635 165 A CB -0.476 18.527 19.000 0.005 0.000 0.810 165 A HN 0.468 nan 8.150 nan 0.000 0.445 166 D N 0.252 120.658 120.400 0.010 0.000 2.123 166 D HA -0.136 4.504 4.640 0.000 0.000 0.196 166 D C 1.872 178.179 176.300 0.012 0.000 0.992 166 D CA 1.207 55.216 54.000 0.016 0.000 0.833 166 D CB -0.247 40.568 40.800 0.026 0.000 0.954 166 D HN 0.468 nan 8.370 nan 0.000 0.455 167 L N 0.272 121.496 121.223 0.002 0.000 2.209 167 L HA -0.029 4.311 4.340 0.000 0.000 0.207 167 L C 2.418 179.281 176.870 -0.012 0.000 1.094 167 L CA 0.536 55.368 54.840 -0.012 0.000 0.790 167 L CB -0.177 41.867 42.059 -0.025 0.000 0.932 167 L HN -0.050 nan 8.230 nan 0.000 0.447 168 K N 0.815 121.211 120.400 -0.006 0.000 2.147 168 K HA -0.162 4.158 4.320 0.000 0.000 0.205 168 K C 2.138 178.738 176.600 -0.000 0.000 1.049 168 K CA 1.203 57.487 56.287 -0.004 0.000 0.936 168 K CB -0.011 32.488 32.500 -0.001 0.000 0.722 168 K HN 0.249 nan 8.250 nan 0.000 0.446 169 A N 0.529 123.352 122.820 0.004 0.000 1.902 169 A HA -0.121 4.199 4.320 0.000 0.000 0.217 169 A C 2.199 179.787 177.584 0.008 0.000 1.181 169 A CA 1.668 53.710 52.037 0.009 0.000 0.623 169 A CB -0.608 18.399 19.000 0.012 0.000 0.818 169 A HN 0.169 nan 8.150 nan 0.000 0.443 170 V N -0.260 119.655 119.914 0.002 0.000 2.358 170 V HA -0.289 3.832 4.120 0.000 0.000 0.246 170 V C 2.687 178.774 176.094 -0.013 0.000 1.047 170 V CA 2.241 64.539 62.300 -0.004 0.000 1.035 170 V CB -0.751 31.065 31.823 -0.013 0.000 0.658 170 V HN 0.738 nan 8.190 nan 0.000 0.452 171 Q N -0.446 119.344 119.800 -0.016 0.000 2.124 171 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 171 Q C 1.942 177.942 176.000 0.001 0.000 0.977 171 Q CA 1.842 57.634 55.803 -0.018 0.000 0.850 171 Q CB -0.055 28.671 28.738 -0.020 0.000 0.901 171 Q HN 0.624 nan 8.270 nan 0.000 0.429 172 D N 0.113 120.517 120.400 0.008 0.000 2.117 172 D HA -0.147 4.493 4.640 0.000 0.000 0.198 172 D C 1.717 178.037 176.300 0.034 0.000 0.982 172 D CA 1.069 55.080 54.000 0.019 0.000 0.828 172 D CB -0.039 40.771 40.800 0.017 0.000 0.967 172 D HN 0.047 nan 8.370 nan 0.000 0.464 173 K N 0.881 121.300 120.400 0.032 0.000 2.057 173 K HA -0.017 4.304 4.320 0.000 0.000 0.207 173 K C 2.063 178.711 176.600 0.080 0.000 1.049 173 K CA 0.567 56.885 56.287 0.051 0.000 0.931 173 K CB -0.560 31.959 32.500 0.031 0.000 0.714 173 K HN 0.099 nan 8.250 nan 0.000 0.440 174 L N 0.573 121.823 121.223 0.045 0.000 2.093 174 L HA -0.173 4.167 4.340 0.000 0.000 0.208 174 L C 2.360 179.303 176.870 0.122 0.000 1.085 174 L CA 1.596 56.473 54.840 0.062 0.000 0.755 174 L CB -0.342 41.700 42.059 -0.028 0.000 0.904 174 L HN 0.311 nan 8.230 nan 0.000 0.435 175 K N -0.783 119.661 120.400 0.074 0.000 2.057 175 K HA -0.170 4.150 4.320 0.000 0.000 0.206 175 K C 1.805 178.456 176.600 0.086 0.000 1.050 175 K CA 1.907 58.233 56.287 0.065 0.000 0.935 175 K CB -0.033 32.488 32.500 0.035 0.000 0.715 175 K HN 0.251 nan 8.250 nan 0.000 0.439 176 T N 0.950 115.561 114.554 0.095 0.000 2.788 176 T HA -0.152 4.198 4.350 0.000 0.000 0.268 176 T C 1.374 176.148 174.700 0.122 0.000 1.044 176 T CA 1.430 63.585 62.100 0.091 0.000 1.139 176 T CB -0.356 68.564 68.868 0.086 0.000 0.867 176 T HN 0.302 nan 8.240 nan 0.000 0.454 177 F N 1.662 121.632 119.950 0.033 0.000 2.075 177 F HA -0.136 4.391 4.527 0.000 0.000 0.297 177 F C 2.247 178.078 175.800 0.052 0.000 1.113 177 F CA 1.093 59.124 58.000 0.052 0.000 1.218 177 F CB -0.416 38.630 39.000 0.077 0.000 0.984 177 F HN -0.101 nan 8.300 nan 0.000 0.472 178 V N 0.580 120.601 119.914 0.178 0.000 2.515 178 V HA -0.246 3.874 4.120 0.000 0.000 0.250 178 V C 1.975 178.059 176.094 -0.016 0.000 1.058 178 V CA 2.126 64.465 62.300 0.066 0.000 1.064 178 V CB -0.729 31.166 31.823 0.120 0.000 0.675 178 V HN 0.373 nan 8.190 nan 0.000 0.461 179 E N 0.514 120.716 120.200 0.003 0.000 2.338 179 E HA -0.159 4.191 4.350 0.000 0.000 0.197 179 E C 2.161 178.736 176.600 -0.041 0.000 1.007 179 E CA 1.403 57.796 56.400 -0.012 0.000 0.849 179 E CB -0.278 29.424 29.700 0.004 0.000 0.774 179 E HN 0.804 nan 8.360 nan 0.000 0.506 180 T N -2.269 112.236 114.554 -0.081 0.000 3.007 180 T HA 0.020 4.370 4.350 0.000 0.000 0.270 180 T C 1.762 176.392 174.700 -0.116 0.000 1.107 180 T CA 0.762 62.799 62.100 -0.105 0.000 1.118 180 T CB -0.107 68.668 68.868 -0.155 0.000 0.889 180 T HN 0.312 nan 8.240 nan 0.000 0.506 181 G N 0.991 109.719 108.800 -0.121 0.000 2.184 181 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 181 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 181 G C 0.045 174.867 174.900 -0.130 0.000 0.975 181 G CA 0.301 45.344 45.100 -0.095 0.000 0.642 181 G HN 0.669 nan 8.290 nan 0.000 0.536 182 Q N 0.017 119.682 119.800 -0.225 0.000 2.569 182 Q HA 0.550 4.890 4.340 0.000 0.000 0.226 182 Q C 1.024 176.790 176.000 -0.391 0.000 1.136 182 Q CA -0.739 54.919 55.803 -0.242 0.000 0.947 182 Q CB 0.700 29.306 28.738 -0.219 0.000 1.218 182 Q HN 0.206 nan 8.270 nan 0.000 0.547 183 L N 1.241 122.369 121.223 -0.158 0.000 2.552 183 L HA 0.024 4.364 4.340 0.000 0.000 0.227 183 L C 1.427 178.438 176.870 0.234 0.000 1.146 183 L CA 1.417 56.288 54.840 0.052 0.000 0.858 183 L CB -1.178 40.981 42.059 0.167 0.000 0.969 183 L HN 0.851 nan 8.230 nan 0.000 0.451 184 G N 0.473 109.323 108.800 0.083 0.000 2.622 184 G HA2 -0.362 3.598 3.960 0.000 0.000 0.307 184 G HA3 -0.362 3.598 3.960 0.000 0.000 0.307 184 G C -1.252 173.639 174.900 -0.016 0.000 1.226 184 G CA 0.322 45.478 45.100 0.094 0.000 0.997 184 G HN 0.248 nan 8.290 nan 0.000 0.551 185 P HA 0.151 nan 4.420 nan 0.000 0.234 185 P C 1.103 178.154 177.300 -0.415 0.000 1.167 185 P CA 1.072 63.961 63.100 -0.352 0.000 0.763 185 P CB -0.189 31.203 31.700 -0.514 0.000 0.835 186 F N -1.582 118.437 119.950 0.115 0.000 2.727 186 F HA 0.158 4.685 4.527 0.000 0.000 0.302 186 F C 1.071 176.858 175.800 -0.022 0.000 1.097 186 F CA -0.196 57.844 58.000 0.067 0.000 1.330 186 F CB -1.307 37.806 39.000 0.189 0.000 1.084 186 F HN -0.324 nan 8.300 nan 0.000 0.578 187 T N 1.650 116.254 114.554 0.084 0.000 2.908 187 T HA -0.051 4.299 4.350 0.000 0.000 0.301 187 T C 0.713 175.397 174.700 -0.027 0.000 1.019 187 T CA 0.341 62.458 62.100 0.029 0.000 1.152 187 T CB -0.337 68.535 68.868 0.008 0.000 0.966 187 T HN 0.461 nan 8.240 nan 0.000 0.540 188 N N -0.109 118.570 118.700 -0.036 0.000 2.714 188 N HA -0.204 4.536 4.740 0.000 0.000 0.250 188 N C 0.165 175.598 175.510 -0.128 0.000 1.117 188 N CA -0.026 52.995 53.050 -0.049 0.000 0.719 188 N CB -0.788 37.692 38.487 -0.012 0.000 1.081 188 N HN 0.837 nan 8.380 nan 0.000 0.557 189 A N -0.227 122.424 122.820 -0.282 0.000 2.507 189 A HA 0.068 4.388 4.320 0.000 0.000 0.235 189 A C 0.884 178.198 177.584 -0.451 0.000 1.070 189 A CA 0.121 51.805 52.037 -0.590 0.000 0.768 189 A CB 0.122 18.323 19.000 -1.331 0.000 1.011 189 A HN 0.449 nan 8.150 nan 0.000 0.502 190 Y N 0.632 120.681 120.300 -0.418 0.000 2.421 190 Y HA -0.206 4.344 4.550 0.000 0.000 0.292 190 Y C 1.632 177.397 175.900 -0.225 0.000 1.136 190 Y CA 1.174 59.174 58.100 -0.165 0.000 1.255 190 Y CB -0.249 38.216 38.460 0.009 0.000 0.991 190 Y HN 0.867 nan 8.280 nan 0.000 0.552 191 F N -1.027 118.773 119.950 -0.250 0.000 2.710 191 F HA 0.175 4.702 4.527 0.000 0.000 0.298 191 F C 0.406 176.088 175.800 -0.197 0.000 1.137 191 F CA -0.466 57.201 58.000 -0.554 0.000 1.444 191 F CB -1.111 37.265 39.000 -1.040 0.000 1.111 191 F HN -0.258 nan 8.300 nan 0.000 0.580 192 L N 2.115 123.263 121.223 -0.126 0.000 2.513 192 L HA 0.265 4.605 4.340 0.000 0.000 0.272 192 L C 1.499 178.399 176.870 0.050 0.000 1.187 192 L CA 0.909 55.764 54.840 0.024 0.000 0.895 192 L CB 0.036 42.062 42.059 -0.055 0.000 1.147 192 L HN 0.652 nan 8.230 nan 0.000 0.483 193 G N 2.017 110.858 108.800 0.069 0.000 2.199 193 G HA2 -0.068 3.892 3.960 0.000 0.000 0.254 193 G HA3 -0.068 3.892 3.960 0.000 0.000 0.254 193 G C 0.543 175.481 174.900 0.064 0.000 0.982 193 G CA 0.008 45.140 45.100 0.053 0.000 0.632 193 G HN 1.526 nan 8.290 nan 0.000 0.529 194 G N -1.214 107.640 108.800 0.091 0.000 2.675 194 G HA2 0.434 4.394 3.960 0.000 0.000 0.686 194 G HA3 0.434 4.394 3.960 0.000 0.000 0.686 194 G C -0.952 174.053 174.900 0.176 0.000 1.215 194 G CA 0.399 45.569 45.100 0.118 0.000 0.777 194 G HN 1.977 nan 8.290 nan 0.000 0.638 195 H N 3.089 122.240 119.070 0.135 0.000 3.087 195 H HA 0.462 5.019 4.556 0.000 0.000 0.348 195 H C -1.951 173.539 175.328 0.269 0.000 1.092 195 H CA -0.893 55.273 56.048 0.197 0.000 1.285 195 H CB 2.630 32.559 29.762 0.278 0.000 1.875 195 H HN 0.321 nan 8.280 nan 0.000 0.512 196 P HA -0.016 nan 4.420 nan 0.000 0.225 196 P C 0.747 178.369 177.300 0.537 0.000 1.148 196 P CA 1.012 64.311 63.100 0.331 0.000 0.779 196 P CB 0.207 32.006 31.700 0.166 0.000 0.780 197 A N -1.977 121.284 122.820 0.736 0.000 2.275 197 A HA 0.107 4.427 4.320 0.000 0.000 0.212 197 A C 0.157 177.786 177.584 0.076 0.000 1.201 197 A CA -0.163 52.114 52.037 0.400 0.000 0.843 197 A CB -0.716 18.445 19.000 0.268 0.000 0.873 197 A HN 0.064 nan 8.150 nan 0.000 0.492 198 Y N -0.486 119.947 120.300 0.223 0.000 2.367 198 Y HA 0.392 4.942 4.550 0.000 0.000 0.342 198 Y C 0.476 176.554 175.900 0.297 0.000 0.979 198 Y CA -0.200 58.009 58.100 0.181 0.000 1.161 198 Y CB 0.746 39.313 38.460 0.178 0.000 1.155 198 Y HN 0.309 nan 8.280 nan 0.000 0.503 199 Y N 0.897 121.332 120.300 0.226 0.000 2.462 199 Y HA 0.190 4.740 4.550 0.000 0.000 0.253 199 Y C 0.300 176.179 175.900 -0.034 0.000 1.095 199 Y CA -0.773 57.315 58.100 -0.020 0.000 1.283 199 Y CB -0.069 38.184 38.460 -0.346 0.000 1.138 199 Y HN 0.347 nan 8.280 nan 0.000 0.522 200 L N 2.389 123.719 121.223 0.179 0.000 2.461 200 L HA 0.072 4.412 4.340 0.000 0.000 0.272 200 L C 0.453 177.373 176.870 0.084 0.000 1.197 200 L CA -0.356 54.551 54.840 0.112 0.000 0.836 200 L CB -0.126 42.013 42.059 0.133 0.000 1.105 200 L HN 0.252 nan 8.230 nan 0.000 0.477 201 D N 3.002 123.429 120.400 0.045 0.000 2.377 201 D HA 0.195 4.835 4.640 0.000 0.000 0.245 201 D C -2.100 174.206 176.300 0.010 0.000 1.196 201 D CA -1.721 52.294 54.000 0.027 0.000 0.962 201 D CB 0.059 40.867 40.800 0.013 0.000 1.127 201 D HN 0.240 nan 8.370 nan 0.000 0.471 202 P HA -0.129 nan 4.420 nan 0.000 0.216 202 P C 0.869 178.151 177.300 -0.031 0.000 1.150 202 P CA 1.384 64.471 63.100 -0.022 0.000 0.837 202 P CB 0.171 31.860 31.700 -0.019 0.000 0.786 203 E N -1.195 118.992 120.200 -0.021 0.000 2.047 203 E HA -0.113 4.237 4.350 0.000 0.000 0.191 203 E C 1.995 178.577 176.600 -0.030 0.000 0.987 203 E CA 1.582 57.966 56.400 -0.026 0.000 0.799 203 E CB -1.421 28.269 29.700 -0.017 0.000 0.752 203 E HN 0.199 nan 8.360 nan 0.000 0.449 204 T N 0.429 114.975 114.554 -0.014 0.000 2.821 204 T HA -0.095 4.255 4.350 0.000 0.000 0.267 204 T C 1.474 176.164 174.700 -0.016 0.000 1.046 204 T CA 1.360 63.457 62.100 -0.005 0.000 1.139 204 T CB -0.388 68.493 68.868 0.021 0.000 0.871 204 T HN 0.198 nan 8.240 nan 0.000 0.454 205 N N 0.824 119.507 118.700 -0.028 0.000 2.166 205 N HA -0.048 4.692 4.740 0.000 0.000 0.186 205 N C 1.673 177.124 175.510 -0.100 0.000 1.019 205 N CA 0.633 53.642 53.050 -0.069 0.000 0.856 205 N CB -0.229 38.195 38.487 -0.105 0.000 0.993 205 N HN 0.139 nan 8.380 nan 0.000 0.426 206 L N 1.093 122.261 121.223 -0.091 0.000 2.056 206 L HA -0.003 4.337 4.340 0.000 0.000 0.207 206 L C 1.667 178.458 176.870 -0.131 0.000 1.078 206 L CA 1.339 56.116 54.840 -0.104 0.000 0.749 206 L CB -0.360 41.651 42.059 -0.080 0.000 0.901 206 L HN 0.197 nan 8.230 nan 0.000 0.433 207 I N -0.264 120.222 120.570 -0.140 0.000 2.179 207 I HA -0.306 3.864 4.170 0.000 0.000 0.242 207 I C 2.596 178.521 176.117 -0.320 0.000 1.088 207 I CA 1.315 62.453 61.300 -0.270 0.000 1.357 207 I CB -0.726 37.169 38.000 -0.174 0.000 1.051 207 I HN 0.351 nan 8.210 nan 0.000 0.409 208 A N 0.201 122.973 122.820 -0.081 0.000 1.933 208 A HA -0.186 4.134 4.320 0.000 0.000 0.218 208 A C 2.378 180.026 177.584 0.107 0.000 1.175 208 A CA 2.361 54.454 52.037 0.093 0.000 0.628 208 A CB -1.029 18.030 19.000 0.099 0.000 0.814 208 A HN 0.402 nan 8.150 nan 0.000 0.444 209 T N 0.249 114.785 114.554 -0.029 0.000 2.777 209 T HA 0.019 4.369 4.350 0.000 0.000 0.266 209 T C 2.265 176.982 174.700 0.028 0.000 1.040 209 T CA 1.454 63.523 62.100 -0.051 0.000 1.141 209 T CB -0.467 68.297 68.868 -0.175 0.000 0.868 209 T HN 0.595 nan 8.240 nan 0.000 0.444 210 A N 1.642 124.435 122.820 -0.045 0.000 1.917 210 A HA -0.223 4.097 4.320 0.000 0.000 0.219 210 A C 2.081 179.740 177.584 0.125 0.000 1.182 210 A CA 1.755 53.788 52.037 -0.007 0.000 0.633 210 A CB -0.827 18.110 19.000 -0.105 0.000 0.819 210 A HN 0.516 nan 8.150 nan 0.000 0.448 211 H N -2.736 116.378 119.070 0.073 0.000 2.470 211 H HA -0.043 4.513 4.556 0.000 0.000 0.289 211 H C 1.772 176.968 175.328 -0.221 0.000 1.033 211 H CA 0.991 57.024 56.048 -0.024 0.000 1.331 211 H CB -0.758 29.021 29.762 0.028 0.000 1.414 211 H HN 0.743 nan 8.280 nan 0.000 0.545 212 Y N 0.850 121.124 120.300 -0.044 0.000 2.081 212 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 212 Y C 2.039 177.997 175.900 0.096 0.000 1.163 212 Y CA 1.140 59.248 58.100 0.014 0.000 1.135 212 Y CB -0.268 38.296 38.460 0.173 0.000 0.970 212 Y HN 0.037 nan 8.280 nan 0.000 0.498 213 L N 0.977 122.401 121.223 0.335 0.000 2.056 213 L HA -0.182 4.158 4.340 0.000 0.000 0.207 213 L C 2.477 179.381 176.870 0.057 0.000 1.078 213 L CA 2.042 56.998 54.840 0.193 0.000 0.749 213 L CB -1.390 40.762 42.059 0.156 0.000 0.901 213 L HN 0.417 nan 8.230 nan 0.000 0.433 214 E N -0.594 119.647 120.200 0.068 0.000 2.085 214 E HA -0.244 4.106 4.350 0.000 0.000 0.194 214 E C 2.120 178.643 176.600 -0.129 0.000 0.994 214 E CA 1.265 57.681 56.400 0.027 0.000 0.801 214 E CB 0.022 29.822 29.700 0.166 0.000 0.743 214 E HN 0.455 nan 8.360 nan 0.000 0.453 215 A N 0.810 123.512 122.820 -0.195 0.000 2.019 215 A HA -0.120 4.200 4.320 0.000 0.000 0.219 215 A C 2.143 179.631 177.584 -0.160 0.000 1.164 215 A CA 0.808 52.609 52.037 -0.394 0.000 0.644 215 A CB -0.525 18.202 19.000 -0.455 0.000 0.805 215 A HN 0.303 nan 8.150 nan 0.000 0.449 216 L N -1.171 119.991 121.223 -0.102 0.000 2.079 216 L HA -0.217 4.123 4.340 0.000 0.000 0.210 216 L C 2.875 179.646 176.870 -0.165 0.000 1.081 216 L CA 1.570 56.275 54.840 -0.224 0.000 0.752 216 L CB -0.407 41.499 42.059 -0.256 0.000 0.896 216 L HN 0.378 nan 8.230 nan 0.000 0.433 217 R N -0.621 119.792 120.500 -0.145 0.000 2.100 217 R HA -0.049 4.291 4.340 0.000 0.000 0.220 217 R C 2.243 178.442 176.300 -0.167 0.000 1.091 217 R CA 0.657 56.680 56.100 -0.127 0.000 0.986 217 R CB -0.229 30.015 30.300 -0.093 0.000 0.888 217 R HN 0.227 nan 8.270 nan 0.000 0.444 218 L N 1.825 122.882 121.223 -0.277 0.000 2.083 218 L HA -0.229 4.111 4.340 0.000 0.000 0.209 218 L C 2.312 179.033 176.870 -0.249 0.000 1.083 218 L CA 1.583 56.208 54.840 -0.359 0.000 0.752 218 L CB -0.137 41.448 42.059 -0.791 0.000 0.899 218 L HN 0.122 nan 8.230 nan 0.000 0.433 219 Q N -1.277 118.402 119.800 -0.201 0.000 2.226 219 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 219 Q C 1.800 177.844 176.000 0.072 0.000 0.975 219 Q CA 2.019 57.809 55.803 -0.023 0.000 0.866 219 Q CB -1.263 27.446 28.738 -0.049 0.000 0.915 219 Q HN 0.331 nan 8.270 nan 0.000 0.440 220 V N 1.154 121.052 119.914 -0.026 0.000 2.282 220 V HA -0.318 3.802 4.120 0.000 0.000 0.249 220 V C 2.216 178.277 176.094 -0.055 0.000 1.057 220 V CA 2.414 64.690 62.300 -0.040 0.000 1.032 220 V CB -0.580 31.206 31.823 -0.061 0.000 0.645 220 V HN 0.429 nan 8.190 nan 0.000 0.447 221 K N -0.033 120.325 120.400 -0.071 0.000 2.097 221 K HA -0.062 4.258 4.320 0.000 0.000 0.205 221 K C 2.310 178.863 176.600 -0.077 0.000 1.050 221 K CA 1.336 57.573 56.287 -0.084 0.000 0.938 221 K CB -0.404 32.036 32.500 -0.100 0.000 0.718 221 K HN 0.477 nan 8.250 nan 0.000 0.442 222 A N 1.434 124.237 122.820 -0.027 0.000 1.933 222 A HA -0.110 4.210 4.320 0.000 0.000 0.218 222 A C 2.332 179.913 177.584 -0.005 0.000 1.175 222 A CA 1.854 53.907 52.037 0.027 0.000 0.628 222 A CB -0.599 18.479 19.000 0.131 0.000 0.814 222 A HN 0.330 nan 8.150 nan 0.000 0.444 223 A N -0.459 122.322 122.820 -0.065 0.000 1.929 223 A HA -0.082 4.238 4.320 0.000 0.000 0.216 223 A C 2.208 179.693 177.584 -0.165 0.000 1.176 223 A CA 1.454 53.331 52.037 -0.266 0.000 0.628 223 A CB -0.473 18.268 19.000 -0.430 0.000 0.816 223 A HN 0.540 nan 8.150 nan 0.000 0.444 224 R N -0.099 120.326 120.500 -0.124 0.000 2.105 224 R HA -0.154 4.186 4.340 0.000 0.000 0.239 224 R C 2.184 178.406 176.300 -0.129 0.000 1.135 224 R CA 1.471 57.504 56.100 -0.112 0.000 0.967 224 R CB -0.413 29.829 30.300 -0.095 0.000 0.861 224 R HN 0.431 nan 8.270 nan 0.000 0.442 225 A N 0.824 123.553 122.820 -0.152 0.000 1.940 225 A HA -0.201 4.119 4.320 0.000 0.000 0.219 225 A C 2.169 179.701 177.584 -0.087 0.000 1.176 225 A CA 1.766 53.682 52.037 -0.202 0.000 0.631 225 A CB -0.433 18.347 19.000 -0.367 0.000 0.814 225 A HN 0.394 nan 8.150 nan 0.000 0.446 226 M N -0.770 118.777 119.600 -0.088 0.000 2.229 226 M HA -0.089 4.391 4.480 0.000 0.000 0.264 226 M C 2.396 178.585 176.300 -0.186 0.000 1.063 226 M CA 1.268 56.495 55.300 -0.121 0.000 1.114 226 M CB -0.287 32.244 32.600 -0.115 0.000 1.387 226 M HN 0.461 nan 8.290 nan 0.000 0.420 227 A N -0.251 122.484 122.820 -0.141 0.000 2.066 227 A HA -0.027 4.293 4.320 0.000 0.000 0.218 227 A C 2.203 179.718 177.584 -0.116 0.000 1.157 227 A CA 0.888 52.857 52.037 -0.113 0.000 0.670 227 A CB -0.756 18.198 19.000 -0.076 0.000 0.804 227 A HN 0.276 nan 8.150 nan 0.000 0.453 228 V N -0.989 118.828 119.914 -0.162 0.000 2.287 228 V HA -0.256 3.864 4.120 0.000 0.000 0.248 228 V C 2.200 178.246 176.094 -0.080 0.000 1.053 228 V CA 2.207 64.409 62.300 -0.164 0.000 1.027 228 V CB -0.865 30.788 31.823 -0.284 0.000 0.646 228 V HN 0.598 nan 8.190 nan 0.000 0.447 229 F N 0.408 120.245 119.950 -0.188 0.000 2.446 229 F HA 0.331 4.858 4.527 0.000 0.000 0.292 229 F C 2.147 177.632 175.800 -0.524 0.000 1.096 229 F CA 0.507 58.297 58.000 -0.351 0.000 1.438 229 F CB -1.033 37.656 39.000 -0.517 0.000 1.107 229 F HN 0.186 nan 8.300 nan 0.000 0.546 230 G N -1.417 107.130 108.800 -0.422 0.000 3.502 230 G HA2 0.449 4.409 3.960 0.000 0.000 0.267 230 G HA3 0.449 4.409 3.960 0.000 0.000 0.267 230 G C 1.136 176.010 174.900 -0.044 0.000 1.090 230 G CA 0.542 45.295 45.100 -0.579 0.000 0.795 230 G HN 0.408 nan 8.290 nan 0.000 0.535 231 A N -0.240 122.573 122.820 -0.012 0.000 1.729 231 A HA -0.148 4.172 4.320 0.000 0.000 0.223 231 A C 0.768 178.369 177.584 0.028 0.000 0.557 231 A CA 1.774 53.841 52.037 0.050 0.000 1.140 231 A CB -1.610 17.458 19.000 0.114 0.000 1.438 231 A HN 1.400 nan 8.150 nan 0.000 0.713 232 K N -0.609 119.807 120.400 0.027 0.000 2.625 232 K HA 0.619 4.939 4.320 0.000 0.000 0.284 232 K C -1.143 175.462 176.600 0.007 0.000 0.984 232 K CA -0.084 56.211 56.287 0.014 0.000 0.865 232 K CB 0.969 33.490 32.500 0.036 0.000 1.468 232 K HN 0.859 nan 8.250 nan 0.000 0.407 233 N N 1.335 120.016 118.700 -0.031 0.000 2.371 233 N HA 0.474 5.215 4.740 0.000 0.000 0.291 233 N C -2.720 172.741 175.510 -0.082 0.000 1.053 233 N CA -1.098 51.917 53.050 -0.059 0.000 0.870 233 N CB 1.844 40.259 38.487 -0.121 0.000 1.503 233 N HN 0.505 nan 8.380 nan 0.000 0.485 234 P HA 0.277 nan 4.420 nan 0.000 0.276 234 P C -1.296 175.993 177.300 -0.020 0.000 1.252 234 P CA 0.211 63.227 63.100 -0.141 0.000 0.802 234 P CB 0.288 31.783 31.700 -0.342 0.000 1.035 235 H N -2.132 116.987 119.070 0.082 0.000 3.302 235 H HA -0.088 4.468 4.556 0.000 0.000 0.341 235 H C 0.076 175.487 175.328 0.138 0.000 1.049 235 H CA -0.088 56.029 56.048 0.115 0.000 1.073 235 H CB -1.409 28.404 29.762 0.084 0.000 1.565 235 H HN 0.587 nan 8.280 nan 0.000 0.375 236 T N 0.266 115.015 114.554 0.325 0.000 2.748 236 T HA 0.201 4.552 4.350 0.000 0.000 0.304 236 T C 0.634 175.532 174.700 0.330 0.000 1.041 236 T CA -0.432 61.858 62.100 0.316 0.000 1.033 236 T CB 2.153 71.268 68.868 0.411 0.000 0.995 236 T HN 0.645 nan 8.240 nan 0.000 0.536 237 Q N 0.654 120.676 119.800 0.370 0.000 3.825 237 Q HA 0.381 4.721 4.340 0.000 0.000 0.218 237 Q C -0.883 175.321 176.000 0.339 0.000 0.882 237 Q CA -0.543 55.434 55.803 0.291 0.000 0.766 237 Q CB 0.149 29.010 28.738 0.206 0.000 1.497 237 Q HN 0.874 nan 8.270 nan 0.000 0.428 238 F N -2.124 117.887 119.950 0.102 0.000 2.975 238 F HA 0.357 4.884 4.527 0.000 0.000 0.366 238 F C 0.136 175.973 175.800 0.062 0.000 1.071 238 F CA -0.370 57.670 58.000 0.067 0.000 1.102 238 F CB 0.385 39.406 39.000 0.034 0.000 1.176 238 F HN 0.018 nan 8.300 nan 0.000 0.545 239 T N 1.790 115.982 114.554 -0.603 0.000 2.882 239 T HA 0.695 5.045 4.350 0.000 0.000 0.287 239 T C -0.234 174.354 174.700 -0.186 0.000 0.992 239 T CA -0.165 61.631 62.100 -0.507 0.000 1.076 239 T CB 2.034 70.576 68.868 -0.543 0.000 0.961 239 T HN 0.548 nan 8.240 nan 0.000 0.490 240 V N -0.640 119.199 119.914 -0.124 0.000 3.130 240 V HA 0.709 4.830 4.120 0.000 0.000 0.310 240 V C -0.024 176.012 176.094 -0.097 0.000 1.158 240 V CA -1.461 60.820 62.300 -0.032 0.000 1.029 240 V CB 1.419 33.291 31.823 0.081 0.000 1.057 240 V HN 0.797 nan 8.190 nan 0.000 0.436 241 V N 2.417 122.253 119.914 -0.131 0.000 2.617 241 V HA 0.443 4.563 4.120 0.000 0.000 0.304 241 V C 1.734 177.652 176.094 -0.293 0.000 1.040 241 V CA 1.882 63.934 62.300 -0.413 0.000 1.149 241 V CB -0.119 31.132 31.823 -0.953 0.000 0.914 241 V HN 1.980 nan 8.190 nan 0.000 0.487 242 G N 2.747 111.378 108.800 -0.282 0.000 2.217 242 G HA2 0.071 4.031 3.960 0.000 0.000 0.246 242 G HA3 0.071 4.031 3.960 0.000 0.000 0.246 242 G C 0.696 175.606 174.900 0.017 0.000 0.990 242 G CA 0.124 45.207 45.100 -0.027 0.000 0.627 242 G HN 1.979 nan 8.290 nan 0.000 0.522 243 G N -1.919 106.863 108.800 -0.031 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 -0.279 174.584 174.900 -0.061 0.000 1.062 243 G CA 1.176 46.256 45.100 -0.033 0.000 1.108 243 G HN 1.938 nan 8.290 nan 0.000 0.466 244 V N -2.431 117.455 119.914 -0.048 0.000 3.160 244 V HA 0.872 4.992 4.120 0.000 0.000 0.310 244 V C 0.922 176.984 176.094 -0.054 0.000 1.181 244 V CA 0.760 63.039 62.300 -0.035 0.000 1.047 244 V CB 1.272 33.143 31.823 0.079 0.000 1.068 244 V HN 1.729 nan 8.190 nan 0.000 0.441 245 T N -2.821 111.738 114.554 0.007 0.000 3.001 245 T HA 0.064 4.414 4.350 0.000 0.000 0.251 245 T C 0.792 175.454 174.700 -0.063 0.000 1.040 245 T CA 0.794 62.892 62.100 -0.003 0.000 0.985 245 T CB -0.722 68.211 68.868 0.108 0.000 1.011 245 T HN 1.395 nan 8.240 nan 0.000 0.509 246 C N 2.073 121.348 119.300 -0.042 0.000 2.400 246 C HA 0.537 4.997 4.460 0.000 0.000 0.457 246 C C 1.366 176.307 174.990 -0.081 0.000 1.020 246 C CA -1.623 57.399 59.018 0.007 0.000 1.258 246 C CB -2.675 25.099 27.740 0.056 0.000 1.532 246 C HN 0.407 nan 8.230 nan 0.000 0.537 247 Y N 0.445 120.783 120.300 0.064 0.000 2.315 247 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 247 Y C 2.255 178.180 175.900 0.042 0.000 1.154 247 Y CA 2.107 60.235 58.100 0.047 0.000 1.229 247 Y CB -0.220 38.267 38.460 0.045 0.000 0.980 247 Y HN 0.565 nan 8.280 nan 0.000 0.540 248 D N -0.252 120.254 120.400 0.176 0.000 2.263 248 D HA -0.120 4.520 4.640 0.000 0.000 0.208 248 D C 2.059 178.430 176.300 0.118 0.000 0.971 248 D CA 0.940 55.022 54.000 0.136 0.000 0.867 248 D CB -0.160 40.717 40.800 0.128 0.000 0.929 248 D HN 0.292 nan 8.370 nan 0.000 0.492 249 A N -0.291 122.567 122.820 0.064 0.000 2.121 249 A HA -0.068 4.252 4.320 0.000 0.000 0.218 249 A C 1.761 179.328 177.584 -0.028 0.000 1.154 249 A CA 0.523 52.537 52.037 -0.038 0.000 0.679 249 A CB -0.305 18.437 19.000 -0.430 0.000 0.795 249 A HN 0.241 nan 8.150 nan 0.000 0.458 250 L N 0.379 121.614 121.223 0.021 0.000 2.478 250 L HA 0.033 4.373 4.340 0.000 0.000 0.223 250 L C 1.572 178.430 176.870 -0.020 0.000 1.140 250 L CA 1.351 56.186 54.840 -0.010 0.000 0.842 250 L CB -1.090 40.990 42.059 0.035 0.000 0.953 250 L HN 0.522 nan 8.230 nan 0.000 0.452 251 T N -3.667 110.910 114.554 0.040 0.000 2.913 251 T HA 0.200 4.551 4.350 0.000 0.000 0.297 251 T C -1.552 173.170 174.700 0.036 0.000 1.029 251 T CA -1.565 60.558 62.100 0.037 0.000 1.104 251 T CB 1.177 70.082 68.868 0.061 0.000 0.964 251 T HN -0.091 nan 8.240 nan 0.000 0.532 252 P HA -0.095 nan 4.420 nan 0.000 0.218 252 P C 1.418 178.750 177.300 0.054 0.000 1.148 252 P CA 1.016 64.127 63.100 0.019 0.000 0.822 252 P CB 0.073 31.776 31.700 0.005 0.000 0.784 253 Q N -0.891 118.943 119.800 0.057 0.000 2.079 253 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 253 Q C 2.339 178.396 176.000 0.095 0.000 0.974 253 Q CA 1.315 57.157 55.803 0.064 0.000 0.840 253 Q CB -0.519 28.250 28.738 0.052 0.000 0.898 253 Q HN 0.098 nan 8.270 nan 0.000 0.430 254 R N 0.159 120.739 120.500 0.133 0.000 2.092 254 R HA 0.015 4.355 4.340 0.000 0.000 0.231 254 R C 2.202 178.666 176.300 0.274 0.000 1.119 254 R CA 0.967 57.184 56.100 0.195 0.000 0.970 254 R CB -0.543 29.918 30.300 0.267 0.000 0.864 254 R HN 0.363 nan 8.270 nan 0.000 0.440 255 I N 0.578 121.323 120.570 0.291 0.000 2.286 255 I HA -0.241 3.929 4.170 0.000 0.000 0.248 255 I C 2.419 178.682 176.117 0.244 0.000 1.115 255 I CA 1.291 62.788 61.300 0.330 0.000 1.392 255 I CB -0.343 37.769 38.000 0.187 0.000 1.065 255 I HN 0.074 nan 8.210 nan 0.000 0.418 256 A N 0.061 122.973 122.820 0.152 0.000 1.930 256 A HA -0.245 4.075 4.320 0.000 0.000 0.217 256 A C 2.322 179.969 177.584 0.106 0.000 1.175 256 A CA 1.727 53.833 52.037 0.116 0.000 0.627 256 A CB -0.551 18.493 19.000 0.073 0.000 0.815 256 A HN 0.484 nan 8.150 nan 0.000 0.443 257 E N -1.194 119.062 120.200 0.093 0.000 2.051 257 E HA -0.201 4.149 4.350 0.000 0.000 0.192 257 E C 1.791 178.407 176.600 0.026 0.000 0.991 257 E CA 1.303 57.729 56.400 0.043 0.000 0.799 257 E CB -0.270 29.447 29.700 0.028 0.000 0.748 257 E HN 0.587 nan 8.360 nan 0.000 0.449 258 F N 1.977 121.852 119.950 -0.124 0.000 2.095 258 F HA -0.211 4.316 4.527 0.000 0.000 0.298 258 F C 2.298 178.104 175.800 0.010 0.000 1.104 258 F CA 2.236 60.119 58.000 -0.196 0.000 1.232 258 F CB -0.259 38.450 39.000 -0.484 0.000 0.987 258 F HN 0.065 nan 8.300 nan 0.000 0.475 259 E N 0.097 120.448 120.200 0.251 0.000 2.085 259 E HA -0.241 4.109 4.350 0.000 0.000 0.194 259 E C 2.231 178.944 176.600 0.188 0.000 0.994 259 E CA 1.177 57.759 56.400 0.303 0.000 0.801 259 E CB -0.370 29.502 29.700 0.287 0.000 0.743 259 E HN 0.486 nan 8.360 nan 0.000 0.453 260 A N 0.669 123.529 122.820 0.066 0.000 1.930 260 A HA -0.126 4.195 4.320 0.000 0.000 0.217 260 A C 2.166 179.706 177.584 -0.073 0.000 1.175 260 A CA 1.048 53.082 52.037 -0.005 0.000 0.627 260 A CB -0.538 18.456 19.000 -0.009 0.000 0.815 260 A HN 0.302 nan 8.150 nan 0.000 0.443 261 L N -2.445 118.708 121.223 -0.117 0.000 2.056 261 L HA -0.168 4.172 4.340 0.000 0.000 0.207 261 L C 2.497 179.257 176.870 -0.183 0.000 1.078 261 L CA 1.509 56.249 54.840 -0.167 0.000 0.749 261 L CB -0.512 41.415 42.059 -0.220 0.000 0.901 261 L HN 0.781 nan 8.230 nan 0.000 0.433 262 W N 1.477 122.521 121.300 -0.427 0.000 2.335 262 W HA -0.220 4.440 4.660 0.000 0.000 0.311 262 W C 2.426 178.847 176.519 -0.164 0.000 1.213 262 W CA 1.474 58.605 57.345 -0.358 0.000 1.274 262 W CB -0.112 29.073 29.460 -0.457 0.000 1.148 262 W HN -0.114 nan 8.180 nan 0.000 0.498 263 K N -0.008 120.076 120.400 -0.527 0.000 2.057 263 K HA -0.244 4.076 4.320 0.000 0.000 0.207 263 K C 2.066 178.383 176.600 -0.472 0.000 1.049 263 K CA 1.867 57.688 56.287 -0.777 0.000 0.931 263 K CB -0.423 31.840 32.500 -0.395 0.000 0.714 263 K HN 0.322 nan 8.250 nan 0.000 0.440 264 E N 0.096 120.131 120.200 -0.275 0.000 2.106 264 E HA -0.132 4.218 4.350 0.000 0.000 0.192 264 E C 1.550 178.073 176.600 -0.128 0.000 0.984 264 E CA 1.292 57.593 56.400 -0.166 0.000 0.806 264 E CB 0.205 29.835 29.700 -0.117 0.000 0.750 264 E HN 0.168 nan 8.360 nan 0.000 0.458 265 T N 0.836 115.296 114.554 -0.157 0.000 2.777 265 T HA -0.162 4.188 4.350 0.000 0.000 0.266 265 T C 1.770 176.450 174.700 -0.034 0.000 1.040 265 T CA 1.458 63.522 62.100 -0.060 0.000 1.141 265 T CB -0.169 68.675 68.868 -0.041 0.000 0.868 265 T HN 0.153 nan 8.240 nan 0.000 0.444 266 K N 1.150 121.401 120.400 -0.248 0.000 2.063 266 K HA -0.071 4.249 4.320 0.000 0.000 0.208 266 K C 2.479 179.002 176.600 -0.128 0.000 1.048 266 K CA 1.303 57.454 56.287 -0.227 0.000 0.928 266 K CB -0.341 31.820 32.500 -0.566 0.000 0.713 266 K HN 0.273 nan 8.250 nan 0.000 0.442 267 A N 0.558 123.283 122.820 -0.158 0.000 1.933 267 A HA -0.172 4.149 4.320 0.000 0.000 0.218 267 A C 2.004 179.575 177.584 -0.022 0.000 1.175 267 A CA 1.401 53.379 52.037 -0.098 0.000 0.628 267 A CB -0.792 18.148 19.000 -0.101 0.000 0.814 267 A HN 0.539 nan 8.150 nan 0.000 0.444 268 F N 0.458 120.353 119.950 -0.092 0.000 2.146 268 F HA -0.125 4.402 4.527 0.000 0.000 0.298 268 F C 2.233 178.044 175.800 0.018 0.000 1.096 268 F CA 1.781 59.749 58.000 -0.053 0.000 1.275 268 F CB -0.160 38.809 39.000 -0.051 0.000 1.008 268 F HN 0.032 nan 8.300 nan 0.000 0.480 269 V N 0.528 120.557 119.914 0.193 0.000 2.255 269 V HA -0.335 3.785 4.120 0.000 0.000 0.247 269 V C 1.975 178.052 176.094 -0.029 0.000 1.051 269 V CA 2.378 64.787 62.300 0.182 0.000 1.018 269 V CB -0.663 31.286 31.823 0.209 0.000 0.641 269 V HN 0.303 nan 8.190 nan 0.000 0.445 270 D N -0.594 119.769 120.400 -0.061 0.000 2.194 270 D HA -0.082 4.558 4.640 0.000 0.000 0.204 270 D C 2.107 178.323 176.300 -0.140 0.000 0.964 270 D CA 1.034 54.974 54.000 -0.100 0.000 0.846 270 D CB -0.002 40.750 40.800 -0.080 0.000 0.962 270 D HN 0.590 nan 8.370 nan 0.000 0.490 271 E N -0.589 119.505 120.200 -0.177 0.000 2.447 271 E HA 0.078 4.429 4.350 0.000 0.000 0.204 271 E C 1.453 177.879 176.600 -0.290 0.000 0.977 271 E CA 0.023 56.308 56.400 -0.191 0.000 0.950 271 E CB 1.277 30.883 29.700 -0.158 0.000 0.975 271 E HN 0.037 nan 8.360 nan 0.000 0.496 272 V N -0.169 119.468 119.914 -0.463 0.000 3.001 272 V HA -0.067 4.053 4.120 0.000 0.000 0.228 272 V C 1.629 177.517 176.094 -0.342 0.000 1.204 272 V CA 0.377 62.268 62.300 -0.682 0.000 1.247 272 V CB -0.622 30.331 31.823 -1.450 0.000 1.093 272 V HN 0.157 nan 8.190 nan 0.000 0.504 273 Y N 1.716 121.735 120.300 -0.468 0.000 2.070 273 Y HA -0.181 4.369 4.550 0.000 0.000 0.279 273 Y C 2.360 178.075 175.900 -0.309 0.000 1.134 273 Y CA 1.663 59.642 58.100 -0.202 0.000 1.113 273 Y CB -0.559 37.875 38.460 -0.043 0.000 0.981 273 Y HN 0.102 nan 8.280 nan 0.000 0.487 274 I N 0.928 121.249 120.570 -0.415 0.000 2.226 274 I HA -0.184 3.986 4.170 0.000 0.000 0.245 274 I C -0.423 175.512 176.117 -0.303 0.000 1.100 274 I CA 1.277 62.275 61.300 -0.503 0.000 1.374 274 I CB -2.759 35.008 38.000 -0.388 0.000 1.057 274 I HN 0.189 nan 8.210 nan 0.000 0.413 275 P HA -0.127 nan 4.420 nan 0.000 0.216 275 P C 1.183 178.441 177.300 -0.070 0.000 1.150 275 P CA 1.451 64.483 63.100 -0.115 0.000 0.837 275 P CB 0.049 31.701 31.700 -0.081 0.000 0.786 276 D N -1.078 119.309 120.400 -0.022 0.000 2.117 276 D HA -0.115 4.525 4.640 0.000 0.000 0.198 276 D C 1.838 178.124 176.300 -0.023 0.000 0.982 276 D CA 0.777 54.830 54.000 0.089 0.000 0.828 276 D CB -0.912 40.083 40.800 0.325 0.000 0.967 276 D HN 0.012 nan 8.370 nan 0.000 0.464 277 L N 0.378 121.421 121.223 -0.301 0.000 2.042 277 L HA -0.169 4.171 4.340 0.000 0.000 0.210 277 L C 1.789 178.531 176.870 -0.215 0.000 1.076 277 L CA 1.519 56.103 54.840 -0.427 0.000 0.749 277 L CB -0.536 41.085 42.059 -0.731 0.000 0.893 277 L HN -0.035 nan 8.230 nan 0.000 0.432 278 L N -1.411 119.701 121.223 -0.186 0.000 2.093 278 L HA -0.086 4.255 4.340 0.000 0.000 0.208 278 L C 2.561 179.393 176.870 -0.064 0.000 1.085 278 L CA 1.147 55.913 54.840 -0.123 0.000 0.755 278 L CB -1.305 40.683 42.059 -0.118 0.000 0.904 278 L HN 0.089 nan 8.230 nan 0.000 0.435 279 V N -1.122 118.770 119.914 -0.037 0.000 2.358 279 V HA -0.216 3.904 4.120 0.000 0.000 0.246 279 V C 2.444 178.551 176.094 0.021 0.000 1.047 279 V CA 1.239 63.539 62.300 -0.000 0.000 1.035 279 V CB -0.021 31.816 31.823 0.022 0.000 0.658 279 V HN 0.210 nan 8.190 nan 0.000 0.452 280 V N 0.211 120.139 119.914 0.023 0.000 2.407 280 V HA -0.229 3.891 4.120 0.000 0.000 0.248 280 V C 2.667 178.784 176.094 0.038 0.000 1.055 280 V CA 1.866 64.188 62.300 0.037 0.000 1.049 280 V CB -1.084 30.704 31.823 -0.058 0.000 0.662 280 V HN 0.565 nan 8.190 nan 0.000 0.455 281 A N 0.140 122.933 122.820 -0.045 0.000 1.902 281 A HA -0.141 4.179 4.320 0.000 0.000 0.217 281 A C 2.431 180.053 177.584 0.063 0.000 1.181 281 A CA 2.115 54.142 52.037 -0.017 0.000 0.623 281 A CB -0.764 18.197 19.000 -0.065 0.000 0.818 281 A HN 0.572 nan 8.150 nan 0.000 0.443 282 A N -0.302 122.537 122.820 0.032 0.000 1.933 282 A HA 0.185 4.505 4.320 0.000 0.000 0.218 282 A C 2.415 180.029 177.584 0.051 0.000 1.175 282 A CA 1.949 54.005 52.037 0.031 0.000 0.628 282 A CB -0.837 18.166 19.000 0.004 0.000 0.814 282 A HN 1.074 nan 8.150 nan 0.000 0.444 283 A N -2.351 120.501 122.820 0.053 0.000 2.066 283 A HA 0.117 4.437 4.320 0.000 0.000 0.218 283 A C 1.217 178.786 177.584 -0.025 0.000 1.157 283 A CA 0.784 52.810 52.037 -0.018 0.000 0.670 283 A CB -0.413 18.539 19.000 -0.079 0.000 0.804 283 A HN 0.560 nan 8.150 nan 0.000 0.453 284 Y N -0.643 119.791 120.300 0.223 0.000 2.774 284 Y HA 0.256 4.806 4.550 0.000 0.000 0.305 284 Y C 1.424 177.546 175.900 0.369 0.000 1.067 284 Y CA -0.428 57.901 58.100 0.382 0.000 1.304 284 Y CB 0.325 38.910 38.460 0.207 0.000 1.209 284 Y HN 0.153 nan 8.280 nan 0.000 0.543 285 K N 0.512 121.099 120.400 0.312 0.000 2.360 285 K HA -0.166 4.154 4.320 0.000 0.000 0.201 285 K C 1.274 177.991 176.600 0.195 0.000 1.046 285 K CA 1.448 57.858 56.287 0.205 0.000 0.945 285 K CB 0.052 32.611 32.500 0.098 0.000 0.750 285 K HN 0.546 nan 8.250 nan 0.000 0.464 286 D N -0.540 120.017 120.400 0.263 0.000 2.309 286 D HA -0.196 4.444 4.640 0.000 0.000 0.212 286 D C 0.943 177.184 176.300 -0.099 0.000 0.968 286 D CA 0.677 54.728 54.000 0.084 0.000 0.882 286 D CB -0.556 40.344 40.800 0.167 0.000 0.918 286 D HN 0.264 nan 8.370 nan 0.000 0.503 287 W N 1.839 123.244 121.300 0.175 0.000 3.077 287 W HA 0.059 4.719 4.660 0.000 0.000 0.245 287 W C 1.866 178.412 176.519 0.045 0.000 1.316 287 W CA 1.041 58.501 57.345 0.190 0.000 1.537 287 W CB -0.257 29.390 29.460 0.311 0.000 1.131 287 W HN 0.067 nan 8.180 nan 0.000 0.695 288 T N -3.223 111.369 114.554 0.065 0.000 3.118 288 T HA -0.099 4.251 4.350 0.000 0.000 0.260 288 T C 1.449 176.070 174.700 -0.130 0.000 1.139 288 T CA 0.711 62.812 62.100 0.001 0.000 1.085 288 T CB 0.072 68.937 68.868 -0.005 0.000 0.934 288 T HN 0.073 nan 8.240 nan 0.000 0.518 289 Q N -0.080 119.466 119.800 -0.423 0.000 2.356 289 Q HA 0.238 4.578 4.340 0.000 0.000 0.205 289 Q C -0.678 174.971 176.000 -0.585 0.000 0.901 289 Q CA 0.328 55.781 55.803 -0.583 0.000 0.938 289 Q CB 0.383 28.572 28.738 -0.915 0.000 1.081 289 Q HN 0.651 nan 8.270 nan 0.000 0.517 290 Y N -0.815 119.442 120.300 -0.072 0.000 2.570 290 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 290 Y C 1.185 177.145 175.900 0.099 0.000 1.014 290 Y CA -0.960 57.104 58.100 -0.059 0.000 1.063 290 Y CB 1.506 39.788 38.460 -0.296 0.000 1.272 290 Y HN 0.103 nan 8.280 nan 0.000 0.477 291 G N 0.047 109.029 108.800 0.303 0.000 2.136 291 G HA2 -0.133 3.827 3.960 0.000 0.000 0.242 291 G HA3 -0.133 3.827 3.960 0.000 0.000 0.242 291 G C 0.359 175.412 174.900 0.254 0.000 0.989 291 G CA -0.116 45.159 45.100 0.291 0.000 0.682 291 G HN 1.175 nan 8.290 nan 0.000 0.522 292 G N -0.581 108.360 108.800 0.233 0.000 2.572 292 G HA2 0.771 4.732 3.960 0.000 0.000 0.261 292 G HA3 0.771 4.732 3.960 0.000 0.000 0.261 292 G C 0.307 175.356 174.900 0.248 0.000 1.197 292 G CA 0.911 46.169 45.100 0.264 0.000 0.870 292 G HN 1.461 nan 8.290 nan 0.000 0.548 293 T N -2.264 112.457 114.554 0.279 0.000 2.865 293 T HA 0.499 4.849 4.350 0.000 0.000 0.294 293 T C -0.241 174.502 174.700 0.072 0.000 1.119 293 T CA -0.730 61.455 62.100 0.141 0.000 1.007 293 T CB 2.395 71.314 68.868 0.085 0.000 1.225 293 T HN 0.241 nan 8.240 nan 0.000 0.515 294 D N 0.222 120.574 120.400 -0.079 0.000 2.338 294 D HA 0.176 4.816 4.640 0.000 0.000 0.224 294 D C 0.009 176.213 176.300 -0.160 0.000 0.967 294 D CA 0.620 54.588 54.000 -0.054 0.000 0.896 294 D CB 0.216 41.006 40.800 -0.016 0.000 1.028 294 D HN 0.476 nan 8.370 nan 0.000 0.493 295 N N 0.021 118.448 118.700 -0.454 0.000 2.240 295 N HA 0.419 5.159 4.740 0.000 0.000 0.302 295 N C -1.132 173.871 175.510 -0.846 0.000 1.106 295 N CA -0.382 52.420 53.050 -0.413 0.000 0.778 295 N CB 2.019 40.421 38.487 -0.141 0.000 1.431 295 N HN -0.135 nan 8.380 nan 0.000 0.479 296 F N 0.535 120.371 119.950 -0.190 0.000 2.569 296 F HA 0.587 5.114 4.527 0.000 0.000 0.312 296 F C -0.131 175.457 175.800 -0.354 0.000 1.109 296 F CA -0.813 57.081 58.000 -0.177 0.000 0.919 296 F CB 2.108 41.092 39.000 -0.028 0.000 1.211 296 F HN 0.214 nan 8.300 nan 0.000 0.446 297 I N 1.331 121.750 120.570 -0.252 0.000 2.686 297 I HA 0.716 4.886 4.170 0.000 0.000 0.295 297 I C -1.155 174.681 176.117 -0.469 0.000 1.114 297 I CA -0.004 61.015 61.300 -0.468 0.000 1.038 297 I CB 2.329 39.878 38.000 -0.752 0.000 1.238 297 I HN 0.651 nan 8.210 nan 0.000 0.420 298 T N 5.270 119.558 114.554 -0.442 0.000 2.889 298 T HA 0.489 4.839 4.350 0.000 0.000 0.315 298 T C -0.214 174.312 174.700 -0.290 0.000 1.291 298 T CA -0.313 61.539 62.100 -0.413 0.000 1.028 298 T CB 0.996 69.725 68.868 -0.233 0.000 1.235 298 T HN 0.470 nan 8.240 nan 0.000 0.491 299 F N 1.644 121.355 119.950 -0.398 0.000 2.704 299 F HA 0.408 4.935 4.527 0.000 0.000 0.304 299 F C 1.657 177.309 175.800 -0.246 0.000 1.094 299 F CA -0.181 57.537 58.000 -0.470 0.000 1.275 299 F CB 0.733 39.491 39.000 -0.403 0.000 1.073 299 F HN 0.942 nan 8.300 nan 0.000 0.586 300 G N 1.999 110.824 108.800 0.042 0.000 2.787 300 G HA2 -0.071 3.889 3.960 0.000 0.000 0.685 300 G HA3 -0.071 3.889 3.960 0.000 0.000 0.685 300 G C -1.249 173.714 174.900 0.105 0.000 1.437 300 G CA -0.636 44.526 45.100 0.105 0.000 0.872 300 G HN 0.258 nan 8.290 nan 0.000 0.566 301 E N -1.086 119.211 120.200 0.162 0.000 2.407 301 E HA 0.689 5.039 4.350 0.000 0.000 0.279 301 E C -0.300 176.306 176.600 0.009 0.000 1.012 301 E CA -0.519 55.837 56.400 -0.072 0.000 0.800 301 E CB 0.669 30.199 29.700 -0.284 0.000 1.276 301 E HN 1.675 nan 8.360 nan 0.000 0.452 302 F N 0.308 120.373 119.950 0.192 0.000 2.444 302 F HA -0.127 4.400 4.527 0.000 0.000 0.447 302 F C -2.148 173.739 175.800 0.144 0.000 1.176 302 F CA 0.147 58.254 58.000 0.179 0.000 1.427 302 F CB -0.997 38.147 39.000 0.240 0.000 2.142 302 F HN 0.222 nan 8.300 nan 0.000 0.763 303 P HA 0.135 nan 4.420 nan 0.000 0.277 303 P C 0.241 177.591 177.300 0.084 0.000 1.240 303 P CA -0.307 62.859 63.100 0.111 0.000 0.798 303 P CB 1.403 33.130 31.700 0.045 0.000 0.979 304 K N 0.300 120.745 120.400 0.076 0.000 2.242 304 K HA 0.046 4.366 4.320 0.000 0.000 0.200 304 K C 0.244 176.856 176.600 0.019 0.000 1.050 304 K CA 0.907 57.210 56.287 0.026 0.000 0.981 304 K CB 0.181 32.717 32.500 0.060 0.000 0.795 304 K HN 0.509 nan 8.250 nan 0.000 0.477 305 D N 0.908 121.342 120.400 0.057 0.000 2.549 305 D HA 0.072 4.712 4.640 0.000 0.000 0.251 305 D C 0.476 176.836 176.300 0.099 0.000 1.153 305 D CA -0.093 53.965 54.000 0.096 0.000 0.861 305 D CB 1.347 42.216 40.800 0.115 0.000 1.207 305 D HN -0.167 nan 8.370 nan 0.000 0.543 306 E N 2.528 122.791 120.200 0.105 0.000 2.333 306 E HA -0.160 4.190 4.350 0.000 0.000 0.198 306 E C 0.369 176.895 176.600 -0.123 0.000 1.007 306 E CA 0.841 57.229 56.400 -0.021 0.000 0.845 306 E CB 0.190 29.841 29.700 -0.083 0.000 0.766 306 E HN 0.618 nan 8.360 nan 0.000 0.507 307 Y N -0.210 120.086 120.300 -0.008 0.000 2.467 307 Y HA 0.143 4.693 4.550 0.000 0.000 0.250 307 Y C 0.252 176.176 175.900 0.041 0.000 1.155 307 Y CA -0.349 57.757 58.100 0.010 0.000 1.249 307 Y CB 0.826 39.309 38.460 0.040 0.000 1.146 307 Y HN -0.189 nan 8.280 nan 0.000 0.524 308 D N 0.048 120.532 120.400 0.140 0.000 2.421 308 D HA 0.227 4.867 4.640 0.000 0.000 0.254 308 D C 0.622 176.956 176.300 0.057 0.000 1.238 308 D CA -0.115 53.944 54.000 0.099 0.000 0.919 308 D CB 0.811 41.672 40.800 0.102 0.000 1.152 308 D HN 0.114 nan 8.370 nan 0.000 0.552 309 L N 2.721 123.960 121.223 0.027 0.000 2.187 309 L HA -0.109 4.231 4.340 0.000 0.000 0.213 309 L C 1.451 178.340 176.870 0.032 0.000 1.100 309 L CA 0.914 55.757 54.840 0.005 0.000 0.765 309 L CB -0.290 41.736 42.059 -0.055 0.000 0.904 309 L HN 0.366 nan 8.230 nan 0.000 0.437 310 N N -0.747 117.977 118.700 0.039 0.000 2.521 310 N HA -0.097 4.643 4.740 0.000 0.000 0.188 310 N C 1.630 177.170 175.510 0.050 0.000 1.146 310 N CA 0.674 53.751 53.050 0.044 0.000 0.893 310 N CB 0.151 38.662 38.487 0.041 0.000 0.975 310 N HN 0.269 nan 8.380 nan 0.000 0.451 311 S N -0.239 115.497 115.700 0.060 0.000 2.593 311 S HA 0.150 4.621 4.470 0.000 0.000 0.217 311 S C 0.657 175.312 174.600 0.091 0.000 0.966 311 S CA -0.372 57.870 58.200 0.069 0.000 0.914 311 S CB 0.232 63.475 63.200 0.073 0.000 0.776 311 S HN 0.111 nan 8.310 nan 0.000 0.523 312 R N 0.083 120.640 120.500 0.095 0.000 2.490 312 R HA 0.343 4.683 4.340 0.000 0.000 0.278 312 R C 0.739 177.130 176.300 0.151 0.000 1.069 312 R CA -0.358 55.827 56.100 0.143 0.000 1.080 312 R CB 0.251 30.625 30.300 0.125 0.000 1.030 312 R HN 0.289 nan 8.270 nan 0.000 0.491 313 F N 1.814 121.758 119.950 -0.011 0.000 2.126 313 F HA -0.068 4.459 4.527 0.000 0.000 0.299 313 F C -0.036 175.642 175.800 -0.203 0.000 1.096 313 F CA 1.255 59.097 58.000 -0.263 0.000 1.255 313 F CB 0.196 38.793 39.000 -0.672 0.000 0.997 313 F HN 0.257 nan 8.300 nan 0.000 0.479 314 F N 1.699 121.713 119.950 0.106 0.000 2.420 314 F HA 0.416 4.943 4.527 0.000 0.000 0.342 314 F C 0.237 176.040 175.800 0.005 0.000 1.113 314 F CA -1.125 56.854 58.000 -0.035 0.000 1.059 314 F CB 0.941 39.928 39.000 -0.022 0.000 1.128 314 F HN -0.352 nan 8.300 nan 0.000 0.475 315 K N 4.272 124.772 120.400 0.167 0.000 2.087 315 K HA 0.426 4.746 4.320 0.000 0.000 0.255 315 K C -2.438 174.194 176.600 0.054 0.000 0.988 315 K CA -1.722 54.619 56.287 0.090 0.000 0.915 315 K CB 0.922 33.459 32.500 0.061 0.000 1.043 315 K HN 0.276 nan 8.250 nan 0.000 0.457 316 P HA 0.195 nan 4.420 nan 0.000 0.274 316 P C -0.467 176.827 177.300 -0.011 0.000 1.246 316 P CA -0.265 62.819 63.100 -0.026 0.000 0.795 316 P CB 0.951 32.632 31.700 -0.031 0.000 1.006 317 G N -1.316 107.448 108.800 -0.059 0.000 2.489 317 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 317 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 317 G C -2.120 172.690 174.900 -0.150 0.000 1.487 317 G CA -0.447 44.624 45.100 -0.047 0.000 0.795 317 G HN 0.363 nan 8.290 nan 0.000 0.513 318 V N -0.062 119.745 119.914 -0.178 0.000 2.638 318 V HA 0.753 4.873 4.120 0.000 0.000 0.306 318 V C -0.455 175.398 176.094 -0.401 0.000 1.052 318 V CA -0.746 61.325 62.300 -0.381 0.000 0.885 318 V CB 1.745 33.275 31.823 -0.489 0.000 0.999 318 V HN 0.752 nan 8.190 nan 0.000 0.424 319 V N 4.766 124.372 119.914 -0.513 0.000 2.638 319 V HA 0.603 4.723 4.120 0.000 0.000 0.306 319 V C -1.064 174.709 176.094 -0.535 0.000 1.052 319 V CA -0.523 61.483 62.300 -0.491 0.000 0.885 319 V CB 1.896 33.310 31.823 -0.681 0.000 0.999 319 V HN 0.691 nan 8.190 nan 0.000 0.424 320 F N 3.568 123.469 119.950 -0.081 0.000 2.480 320 F HA 0.646 5.173 4.527 0.000 0.000 0.329 320 F C 0.653 176.426 175.800 -0.045 0.000 1.091 320 F CA -1.186 56.795 58.000 -0.032 0.000 0.972 320 F CB 1.597 40.602 39.000 0.007 0.000 1.150 320 F HN 0.341 nan 8.300 nan 0.000 0.467 321 K N 2.262 122.759 120.400 0.161 0.000 3.071 321 K HA -0.278 4.042 4.320 0.000 0.000 0.262 321 K C 0.309 176.929 176.600 0.034 0.000 0.977 321 K CA 0.752 57.087 56.287 0.079 0.000 0.721 321 K CB -1.428 31.116 32.500 0.073 0.000 1.293 321 K HN 0.794 nan 8.250 nan 0.000 0.475 322 R N -1.600 118.936 120.500 0.060 0.000 3.863 322 R HA -0.219 4.121 4.340 0.000 0.000 0.313 322 R C -0.244 176.087 176.300 0.052 0.000 1.202 322 R CA 1.178 57.332 56.100 0.089 0.000 0.852 322 R CB -1.275 28.917 30.300 -0.180 0.000 1.292 322 R HN 0.415 nan 8.270 nan 0.000 0.519 323 D N 0.166 120.519 120.400 -0.079 0.000 2.558 323 D HA 0.086 4.726 4.640 0.000 0.000 0.221 323 D C 0.441 176.681 176.300 -0.101 0.000 1.143 323 D CA -0.239 53.750 54.000 -0.019 0.000 1.010 323 D CB -0.241 40.571 40.800 0.020 0.000 1.068 323 D HN 0.137 nan 8.370 nan 0.000 0.511 324 F N 1.237 121.235 119.950 0.081 0.000 2.699 324 F HA 0.028 4.555 4.527 0.000 0.000 0.298 324 F C 1.936 177.773 175.800 0.062 0.000 1.154 324 F CA 0.470 58.509 58.000 0.065 0.000 1.457 324 F CB 0.222 39.255 39.000 0.057 0.000 1.106 324 F HN 0.146 nan 8.300 nan 0.000 0.585 325 K N -0.479 120.030 120.400 0.182 0.000 2.296 325 K HA 0.009 4.329 4.320 0.000 0.000 0.200 325 K C 0.185 176.838 176.600 0.088 0.000 1.048 325 K CA 0.615 56.978 56.287 0.128 0.000 0.966 325 K CB -0.034 32.530 32.500 0.106 0.000 0.754 325 K HN -0.000 nan 8.250 nan 0.000 0.466 326 N N 1.242 119.980 118.700 0.065 0.000 2.990 326 N HA 0.193 4.933 4.740 0.000 0.000 0.288 326 N C -0.867 174.665 175.510 0.037 0.000 1.624 326 N CA -0.193 52.891 53.050 0.057 0.000 0.961 326 N CB 0.574 39.100 38.487 0.065 0.000 1.259 326 N HN 0.067 nan 8.380 nan 0.000 0.489 327 I N 1.165 121.754 120.570 0.032 0.000 2.618 327 I HA -0.041 4.129 4.170 0.000 0.000 0.284 327 I C 0.744 176.886 176.117 0.041 0.000 1.146 327 I CA 0.317 61.619 61.300 0.004 0.000 1.425 327 I CB 0.439 38.458 38.000 0.033 0.000 1.383 327 I HN -0.167 nan 8.210 nan 0.000 0.562 328 K N 7.201 127.625 120.400 0.041 0.000 2.118 328 K HA 0.515 4.835 4.320 0.000 0.000 0.254 328 K C -2.406 174.252 176.600 0.096 0.000 0.961 328 K CA -1.946 54.406 56.287 0.108 0.000 0.876 328 K CB 0.850 33.480 32.500 0.218 0.000 1.077 328 K HN 0.209 nan 8.250 nan 0.000 0.440 329 P HA 0.073 nan 4.420 nan 0.000 0.272 329 P C -0.475 176.936 177.300 0.186 0.000 1.223 329 P CA -0.361 62.812 63.100 0.121 0.000 0.784 329 P CB 0.268 32.025 31.700 0.095 0.000 0.923 330 F N 2.385 122.338 119.950 0.005 0.000 2.444 330 F HA 0.263 4.790 4.527 0.000 0.000 0.360 330 F C -0.099 175.761 175.800 0.100 0.000 1.106 330 F CA -0.833 57.171 58.000 0.007 0.000 1.170 330 F CB -0.069 38.863 39.000 -0.113 0.000 1.113 330 F HN 0.097 nan 8.300 nan 0.000 0.521 331 D N 6.182 126.454 120.400 -0.213 0.000 2.392 331 D HA 0.132 4.772 4.640 0.000 0.000 0.228 331 D C 0.757 176.781 176.300 -0.460 0.000 1.074 331 D CA -0.460 53.366 54.000 -0.291 0.000 0.838 331 D CB 1.168 41.968 40.800 -0.000 0.000 1.067 331 D HN 0.753 nan 8.370 nan 0.000 0.511 332 K N 3.011 123.021 120.400 -0.649 0.000 2.362 332 K HA -0.076 4.244 4.320 0.000 0.000 0.200 332 K C 1.075 177.832 176.600 0.262 0.000 1.046 332 K CA 0.678 56.851 56.287 -0.189 0.000 0.952 332 K CB 0.013 32.588 32.500 0.125 0.000 0.753 332 K HN 0.286 nan 8.250 nan 0.000 0.466 333 M N 1.011 120.669 119.600 0.097 0.000 2.595 333 M HA 0.042 4.522 4.480 0.000 0.000 0.248 333 M C 0.972 177.315 176.300 0.071 0.000 1.119 333 M CA 0.967 56.294 55.300 0.046 0.000 1.079 333 M CB -0.086 32.479 32.600 -0.058 0.000 1.472 333 M HN 0.180 nan 8.290 nan 0.000 0.501 334 Q N 0.215 120.030 119.800 0.026 0.000 2.246 334 Q HA 0.327 4.667 4.340 0.000 0.000 0.202 334 Q C 0.178 176.163 176.000 -0.025 0.000 0.883 334 Q CA 0.106 55.821 55.803 -0.147 0.000 0.952 334 Q CB 0.550 28.950 28.738 -0.564 0.000 1.078 334 Q HN 0.474 nan 8.270 nan 0.000 0.493 335 I N 1.738 122.453 120.570 0.241 0.000 2.371 335 I HA 0.112 4.282 4.170 0.000 0.000 0.290 335 I C 0.232 176.383 176.117 0.057 0.000 1.028 335 I CA 0.136 61.616 61.300 0.299 0.000 1.345 335 I CB 0.760 38.986 38.000 0.377 0.000 1.407 335 I HN -0.148 nan 8.210 nan 0.000 0.501 336 E N 5.953 126.173 120.200 0.033 0.000 2.293 336 E HA 0.387 4.737 4.350 0.000 0.000 0.270 336 E C -1.237 175.291 176.600 -0.120 0.000 0.879 336 E CA -0.826 55.521 56.400 -0.088 0.000 0.756 336 E CB 2.399 32.054 29.700 -0.076 0.000 1.208 336 E HN 0.500 nan 8.360 nan 0.000 0.428 337 E N 2.203 122.273 120.200 -0.217 0.000 2.109 337 E HA 0.227 4.577 4.350 0.000 0.000 0.278 337 E C -0.631 175.855 176.600 -0.189 0.000 0.954 337 E CA -0.420 55.867 56.400 -0.190 0.000 0.779 337 E CB 1.111 30.668 29.700 -0.238 0.000 1.093 337 E HN 0.345 nan 8.360 nan 0.000 0.401 338 H N 1.202 120.192 119.070 -0.134 0.000 2.551 338 H HA 0.127 4.683 4.556 0.000 0.000 0.358 338 H C 0.883 176.156 175.328 -0.092 0.000 1.151 338 H CA -0.144 55.848 56.048 -0.093 0.000 1.374 338 H CB 1.810 31.538 29.762 -0.057 0.000 1.473 338 H HN 0.391 nan 8.280 nan 0.000 0.574 339 V N 0.640 120.562 119.914 0.014 0.000 3.398 339 V HA 0.118 4.238 4.120 0.000 0.000 0.298 339 V C 1.925 178.000 176.094 -0.033 0.000 1.496 339 V CA -0.173 62.140 62.300 0.020 0.000 1.044 339 V CB 0.383 32.230 31.823 0.041 0.000 0.880 339 V HN 0.446 nan 8.190 nan 0.000 0.443 340 R N 1.161 121.620 120.500 -0.068 0.000 2.127 340 R HA -0.099 4.241 4.340 0.000 0.000 0.238 340 R C 1.754 177.798 176.300 -0.427 0.000 1.134 340 R CA 2.142 58.102 56.100 -0.233 0.000 0.975 340 R CB -0.703 29.430 30.300 -0.278 0.000 0.865 340 R HN 0.703 nan 8.270 nan 0.000 0.447 341 H N -0.927 118.066 119.070 -0.129 0.000 2.505 341 H HA 0.396 4.952 4.556 0.000 0.000 0.286 341 H C -0.286 174.708 175.328 -0.558 0.000 1.072 341 H CA -0.001 55.884 56.048 -0.272 0.000 1.141 341 H CB 0.500 30.130 29.762 -0.221 0.000 1.550 341 H HN 0.069 nan 8.280 nan 0.000 0.547 342 S N -0.377 115.116 115.700 -0.346 0.000 2.648 342 S HA 0.172 4.642 4.470 0.000 0.000 0.305 342 S C -0.112 174.222 174.600 -0.445 0.000 1.094 342 S CA -0.786 57.150 58.200 -0.439 0.000 0.983 342 S CB 1.588 64.783 63.200 -0.009 0.000 1.101 342 S HN 0.310 nan 8.310 nan 0.000 0.514 343 W N 2.645 123.586 121.300 -0.597 0.000 1.694 343 W HA 0.372 5.032 4.660 0.000 0.000 0.425 343 W C -0.966 175.009 176.519 -0.908 0.000 0.615 343 W CA -0.662 56.177 57.345 -0.844 0.000 2.237 343 W CB -1.384 27.202 29.460 -1.456 0.000 1.478 343 W HN 0.550 nan 8.180 nan 0.000 0.427 344 Y N -0.692 119.614 120.300 0.011 0.000 2.605 344 Y HA 0.241 4.791 4.550 0.000 0.000 0.343 344 Y C 0.668 176.568 175.900 -0.000 0.000 1.036 344 Y CA -1.454 56.662 58.100 0.026 0.000 1.065 344 Y CB 1.238 39.709 38.460 0.018 0.000 1.288 344 Y HN -0.090 nan 8.280 nan 0.000 0.481 345 E N 1.183 121.489 120.200 0.176 0.000 2.415 345 E HA 0.352 4.702 4.350 0.000 0.000 0.263 345 E C 0.475 177.107 176.600 0.053 0.000 0.995 345 E CA 0.884 57.334 56.400 0.083 0.000 0.915 345 E CB 0.432 30.175 29.700 0.073 0.000 0.951 345 E HN 0.863 nan 8.360 nan 0.000 0.449 346 G N 2.263 111.073 108.800 0.017 0.000 2.593 346 G HA2 -0.136 3.824 3.960 0.000 0.000 0.237 346 G HA3 -0.136 3.824 3.960 0.000 0.000 0.237 346 G C 0.182 175.068 174.900 -0.023 0.000 1.312 346 G CA -0.152 44.945 45.100 -0.005 0.000 0.896 346 G HN 0.802 nan 8.290 nan 0.000 0.574 347 A N -0.830 121.969 122.820 -0.035 0.000 2.704 347 A HA 0.624 4.944 4.320 0.000 0.000 0.260 347 A C 0.365 177.913 177.584 -0.060 0.000 1.144 347 A CA 1.275 53.282 52.037 -0.051 0.000 0.985 347 A CB 0.290 19.257 19.000 -0.055 0.000 1.256 347 A HN 0.860 nan 8.150 nan 0.000 0.598 348 E N 1.316 121.474 120.200 -0.071 0.000 2.194 348 E HA 0.574 4.924 4.350 0.000 0.000 0.284 348 E C 0.254 176.747 176.600 -0.178 0.000 1.035 348 E CA -0.308 56.029 56.400 -0.105 0.000 0.836 348 E CB 1.007 30.662 29.700 -0.076 0.000 1.070 348 E HN 0.441 nan 8.360 nan 0.000 0.401 349 A N 5.158 127.792 122.820 -0.310 0.000 2.407 349 A HA 0.368 4.688 4.320 0.000 0.000 0.248 349 A C -0.268 177.151 177.584 -0.275 0.000 1.082 349 A CA -0.267 51.486 52.037 -0.474 0.000 0.785 349 A CB 0.522 18.898 19.000 -1.040 0.000 1.020 349 A HN 0.600 nan 8.150 nan 0.000 0.489 350 R N 0.903 121.259 120.500 -0.240 0.000 2.628 350 R HA 0.258 4.598 4.340 0.000 0.000 0.288 350 R C -0.536 175.659 176.300 -0.174 0.000 0.980 350 R CA -0.673 55.331 56.100 -0.160 0.000 0.891 350 R CB 1.227 31.445 30.300 -0.138 0.000 1.188 350 R HN 0.973 nan 8.270 nan 0.000 0.450 351 H N 4.670 123.623 119.070 -0.195 0.000 2.897 351 H HA 0.041 4.597 4.556 0.000 0.000 0.347 351 H C -1.414 173.696 175.328 -0.364 0.000 1.068 351 H CA -0.835 55.049 56.048 -0.273 0.000 1.426 351 H CB 1.344 30.995 29.762 -0.185 0.000 1.410 351 H HN 0.179 nan 8.280 nan 0.000 0.597 352 P HA -0.129 nan 4.420 nan 0.000 0.222 352 P C 1.230 178.269 177.300 -0.435 0.000 1.147 352 P CA 0.889 63.433 63.100 -0.926 0.000 0.790 352 P CB -0.016 30.663 31.700 -1.701 0.000 0.780 353 W N 0.774 121.938 121.300 -0.227 0.000 2.825 353 W HA 0.079 4.739 4.660 0.000 0.000 0.243 353 W C 0.942 177.470 176.519 0.014 0.000 1.293 353 W CA 0.785 58.159 57.345 0.047 0.000 1.403 353 W CB -0.457 29.131 29.460 0.214 0.000 1.134 353 W HN 0.083 nan 8.180 nan 0.000 0.666 354 K N -0.895 119.612 120.400 0.178 0.000 2.646 354 K HA 0.278 4.598 4.320 0.000 0.000 0.206 354 K C 0.836 177.434 176.600 -0.003 0.000 1.069 354 K CA -0.231 56.102 56.287 0.077 0.000 1.067 354 K CB 0.702 33.243 32.500 0.068 0.000 0.807 354 K HN -0.165 nan 8.250 nan 0.000 0.482 355 G N 0.927 109.704 108.800 -0.038 0.000 2.606 355 G HA2 0.166 4.126 3.960 0.000 0.000 0.252 355 G HA3 0.166 4.126 3.960 0.000 0.000 0.252 355 G C -0.571 174.301 174.900 -0.047 0.000 1.206 355 G CA -0.140 44.906 45.100 -0.089 0.000 0.861 355 G HN 0.167 nan 8.290 nan 0.000 0.561 356 Q N -0.708 119.048 119.800 -0.073 0.000 2.331 356 Q HA 0.469 4.809 4.340 0.000 0.000 0.272 356 Q C -1.321 174.634 176.000 -0.075 0.000 1.062 356 Q CA -0.578 55.199 55.803 -0.043 0.000 0.806 356 Q CB 2.652 31.369 28.738 -0.035 0.000 1.312 356 Q HN 0.435 nan 8.270 nan 0.000 0.431 357 T N 2.765 117.319 114.554 0.000 0.000 3.141 357 T HA 0.267 4.617 4.350 0.000 0.000 0.377 357 T C -0.797 174.014 174.700 0.186 0.000 1.258 357 T CA -0.456 61.664 62.100 0.033 0.000 1.263 357 T CB 0.378 69.319 68.868 0.121 0.000 1.066 357 T HN 0.408 nan 8.240 nan 0.000 0.546 358 Q N 3.214 123.165 119.800 0.253 0.000 2.700 358 Q HA 0.269 4.609 4.340 0.000 0.000 0.249 358 Q C -2.657 173.532 176.000 0.314 0.000 1.033 358 Q CA -2.135 53.810 55.803 0.237 0.000 0.804 358 Q CB 1.548 30.375 28.738 0.148 0.000 1.164 358 Q HN 0.314 nan 8.270 nan 0.000 0.500 359 P HA -0.005 nan 4.420 nan 0.000 0.268 359 P C -0.733 176.598 177.300 0.051 0.000 1.205 359 P CA 0.070 63.180 63.100 0.017 0.000 0.771 359 P CB 0.636 32.175 31.700 -0.269 0.000 0.858 360 K N 2.963 123.369 120.400 0.010 0.000 2.729 360 K HA 0.210 4.530 4.320 0.000 0.000 0.269 360 K C -1.787 174.781 176.600 -0.054 0.000 1.065 360 K CA -0.631 55.663 56.287 0.013 0.000 1.000 360 K CB 0.651 33.162 32.500 0.018 0.000 1.283 360 K HN 0.271 nan 8.250 nan 0.000 0.491 361 Y N 2.624 122.782 120.300 -0.236 0.000 2.304 361 Y HA 0.188 4.738 4.550 0.000 0.000 0.328 361 Y C 0.851 176.491 175.900 -0.433 0.000 1.123 361 Y CA 0.558 58.300 58.100 -0.596 0.000 1.218 361 Y CB 1.526 39.671 38.460 -0.525 0.000 1.207 361 Y HN 0.630 nan 8.280 nan 0.000 0.495 362 T N 0.551 114.498 114.554 -1.012 0.000 3.111 362 T HA 0.257 4.607 4.350 0.000 0.000 0.284 362 T C -0.247 174.037 174.700 -0.694 0.000 0.983 362 T CA 0.106 61.888 62.100 -0.529 0.000 0.900 362 T CB -0.250 68.540 68.868 -0.131 0.000 1.132 362 T HN 0.725 nan 8.240 nan 0.000 0.531 363 D N 0.387 119.804 120.400 -1.640 0.000 9.601 363 D HA -0.170 4.470 4.640 0.000 0.000 0.351 363 D C -0.511 175.644 176.300 -0.242 0.000 2.917 363 D CA 0.227 53.626 54.000 -1.002 0.000 2.218 363 D CB -0.490 40.084 40.800 -0.377 0.000 1.166 363 D HN 0.421 nan 8.370 nan 0.000 1.105 364 L N 2.973 124.189 121.223 -0.012 0.000 2.500 364 L HA 0.060 4.400 4.340 0.000 0.000 0.272 364 L C 1.218 178.087 176.870 -0.002 0.000 1.149 364 L CA 0.089 54.973 54.840 0.073 0.000 0.897 364 L CB -0.023 42.072 42.059 0.060 0.000 1.178 364 L HN 0.478 nan 8.230 nan 0.000 0.473 365 H N 0.195 119.318 119.070 0.090 0.000 3.415 365 H HA -0.136 4.420 4.556 0.000 0.000 0.213 365 H C 0.937 176.274 175.328 0.015 0.000 1.091 365 H CA 0.648 56.700 56.048 0.006 0.000 1.182 365 H CB -1.396 28.295 29.762 -0.117 0.000 1.160 365 H HN 0.803 nan 8.280 nan 0.000 0.319 366 G N 1.110 109.961 108.800 0.086 0.000 2.343 366 G HA2 0.242 4.202 3.960 0.000 0.000 0.254 366 G HA3 0.242 4.202 3.960 0.000 0.000 0.254 366 G C 0.375 175.297 174.900 0.037 0.000 1.277 366 G CA 0.794 45.912 45.100 0.030 0.000 0.909 366 G HN 0.399 nan 8.290 nan 0.000 0.502 367 D N 1.397 121.814 120.400 0.028 0.000 2.811 367 D HA -0.217 4.423 4.640 0.000 0.000 0.231 367 D C 0.818 177.147 176.300 0.048 0.000 1.157 367 D CA 1.616 55.629 54.000 0.021 0.000 0.716 367 D CB -0.856 39.940 40.800 -0.006 0.000 1.077 367 D HN 0.692 nan 8.370 nan 0.000 0.428 368 D N -1.586 118.882 120.400 0.114 0.000 3.041 368 D HA -0.239 4.401 4.640 0.000 0.000 0.220 368 D C -0.480 175.980 176.300 0.266 0.000 1.157 368 D CA 1.101 55.244 54.000 0.239 0.000 0.876 368 D CB -0.702 40.263 40.800 0.274 0.000 1.107 368 D HN 0.664 nan 8.370 nan 0.000 0.422 369 R N -0.112 120.420 120.500 0.053 0.000 2.460 369 R HA 0.544 4.884 4.340 0.000 0.000 0.303 369 R C 0.465 176.464 176.300 -0.502 0.000 0.968 369 R CA -0.622 55.313 56.100 -0.275 0.000 0.889 369 R CB 0.984 31.064 30.300 -0.365 0.000 1.123 369 R HN 0.278 nan 8.270 nan 0.000 0.455 370 Y N -1.907 117.790 120.300 -1.006 0.000 2.954 370 Y HA 0.480 5.030 4.550 0.000 0.000 0.267 370 Y C -0.523 174.534 175.900 -1.405 0.000 1.093 370 Y CA -0.709 56.739 58.100 -1.086 0.000 1.257 370 Y CB 0.652 38.661 38.460 -0.751 0.000 1.317 370 Y HN 0.401 nan 8.280 nan 0.000 0.587 371 S N -0.684 113.810 115.700 -2.010 0.000 2.547 371 S HA 0.284 4.754 4.470 0.000 0.000 0.270 371 S C -1.120 173.000 174.600 -0.799 0.000 1.150 371 S CA -0.653 56.871 58.200 -1.127 0.000 0.850 371 S CB 0.376 63.226 63.200 -0.584 0.000 1.118 371 S HN 0.410 nan 8.310 nan 0.000 0.461 372 W N 2.437 123.756 121.300 0.032 0.000 3.047 372 W HA 0.306 4.966 4.660 0.000 0.000 0.250 372 W C 0.967 177.618 176.519 0.220 0.000 1.314 372 W CA -0.366 57.100 57.345 0.202 0.000 1.540 372 W CB 0.205 29.883 29.460 0.362 0.000 1.127 372 W HN 0.284 nan 8.180 nan 0.000 0.679 373 M N 1.335 121.092 119.600 0.262 0.000 2.233 373 M HA 0.122 4.602 4.480 0.000 0.000 0.350 373 M C 0.634 177.018 176.300 0.140 0.000 1.176 373 M CA 0.245 55.657 55.300 0.186 0.000 1.150 373 M CB 0.855 33.507 32.600 0.085 0.000 1.530 373 M HN -0.206 nan 8.290 nan 0.000 0.459 374 K N 1.242 121.698 120.400 0.094 0.000 2.149 374 K HA 0.438 4.758 4.320 0.000 0.000 0.245 374 K C -0.255 176.311 176.600 -0.057 0.000 1.024 374 K CA -0.388 55.891 56.287 -0.014 0.000 0.899 374 K CB 0.487 32.911 32.500 -0.125 0.000 1.038 374 K HN 0.740 nan 8.250 nan 0.000 0.496 375 A N 2.670 125.456 122.820 -0.056 0.000 2.508 375 A HA 0.360 4.681 4.320 0.000 0.000 0.336 375 A C -2.504 175.016 177.584 -0.106 0.000 1.360 375 A CA -1.754 50.241 52.037 -0.069 0.000 0.841 375 A CB 0.229 19.210 19.000 -0.032 0.000 1.136 375 A HN 0.306 nan 8.150 nan 0.000 0.489 376 P HA 0.342 nan 4.420 nan 0.000 0.276 376 P C -0.517 176.595 177.300 -0.314 0.000 1.230 376 P CA -0.024 62.725 63.100 -0.585 0.000 0.776 376 P CB 0.715 31.479 31.700 -1.560 0.000 0.888 377 R N 2.357 122.845 120.500 -0.019 0.000 2.686 377 R HA 0.415 4.755 4.340 0.000 0.000 0.283 377 R C -1.323 175.280 176.300 0.505 0.000 0.978 377 R CA -0.811 55.456 56.100 0.279 0.000 0.897 377 R CB 1.783 32.179 30.300 0.160 0.000 1.192 377 R HN 0.513 nan 8.270 nan 0.000 0.457 378 Y N 2.688 123.303 120.300 0.524 0.000 2.334 378 Y HA 0.207 4.757 4.550 0.000 0.000 0.336 378 Y C 0.656 176.795 175.900 0.398 0.000 0.960 378 Y CA -0.260 58.139 58.100 0.498 0.000 1.164 378 Y CB 0.918 39.653 38.460 0.458 0.000 1.155 378 Y HN 0.751 nan 8.280 nan 0.000 0.478 379 M N 5.421 124.944 119.600 -0.129 0.000 2.333 379 M HA -0.312 4.168 4.480 0.000 0.000 0.199 379 M C 1.095 177.442 176.300 0.078 0.000 0.376 379 M CA 1.447 56.724 55.300 -0.039 0.000 0.440 379 M CB -1.734 30.858 32.600 -0.013 0.000 1.506 379 M HN 1.172 nan 8.290 nan 0.000 0.889 380 G N -1.160 107.720 108.800 0.133 0.000 2.179 380 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 380 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 380 G C -0.123 174.854 174.900 0.128 0.000 0.977 380 G CA 0.600 45.773 45.100 0.122 0.000 0.641 380 G HN 0.546 nan 8.290 nan 0.000 0.533 381 E N 0.929 121.276 120.200 0.245 0.000 2.202 381 E HA 0.476 4.826 4.350 0.000 0.000 0.272 381 E C -2.467 174.296 176.600 0.271 0.000 0.951 381 E CA -2.032 54.518 56.400 0.249 0.000 0.813 381 E CB 2.032 31.971 29.700 0.398 0.000 1.151 381 E HN 0.197 nan 8.360 nan 0.000 0.398 382 P HA 0.227 nan 4.420 nan 0.000 0.281 382 P C -0.628 176.759 177.300 0.146 0.000 1.252 382 P CA -0.267 62.933 63.100 0.167 0.000 0.778 382 P CB 0.628 32.367 31.700 0.065 0.000 0.895 383 M N 1.576 121.297 119.600 0.200 0.000 2.253 383 M HA 0.345 4.825 4.480 0.000 0.000 0.314 383 M C 0.236 176.513 176.300 -0.038 0.000 1.019 383 M CA -0.936 54.362 55.300 -0.004 0.000 0.932 383 M CB 1.554 34.074 32.600 -0.132 0.000 1.606 383 M HN 0.417 nan 8.290 nan 0.000 0.430 384 E N 1.458 121.554 120.200 -0.173 0.000 2.360 384 E HA 0.299 4.649 4.350 0.000 0.000 0.269 384 E C -0.835 175.730 176.600 -0.058 0.000 1.022 384 E CA 0.274 56.640 56.400 -0.057 0.000 0.887 384 E CB 1.003 30.677 29.700 -0.043 0.000 0.990 384 E HN 0.677 nan 8.360 nan 0.000 0.426 385 T N 2.065 116.611 114.554 -0.014 0.000 2.887 385 T HA 0.751 5.101 4.350 0.000 0.000 0.292 385 T C -0.333 174.371 174.700 0.007 0.000 1.087 385 T CA 0.424 62.458 62.100 -0.110 0.000 1.009 385 T CB 1.352 70.004 68.868 -0.360 0.000 1.203 385 T HN 0.915 nan 8.240 nan 0.000 0.518 386 G N 2.155 110.927 108.800 -0.047 0.000 2.409 386 G HA2 -0.033 3.927 3.960 0.000 0.000 0.421 386 G HA3 -0.033 3.927 3.960 0.000 0.000 0.421 386 G C -2.461 172.439 174.900 -0.000 0.000 1.259 386 G CA -0.158 44.947 45.100 0.008 0.000 1.011 386 G HN 0.577 nan 8.290 nan 0.000 0.497 387 P HA -0.020 nan 4.420 nan 0.000 0.215 387 P C 2.280 179.525 177.300 -0.092 0.000 1.153 387 P CA 1.447 64.529 63.100 -0.030 0.000 0.853 387 P CB 0.073 31.733 31.700 -0.066 0.000 0.788 388 L N -0.390 120.797 121.223 -0.060 0.000 2.046 388 L HA -0.100 4.240 4.340 0.000 0.000 0.208 388 L C 2.225 179.023 176.870 -0.121 0.000 1.077 388 L CA 2.051 56.830 54.840 -0.101 0.000 0.747 388 L CB -1.546 40.505 42.059 -0.015 0.000 0.896 388 L HN -0.123 nan 8.230 nan 0.000 0.432 389 A N -1.071 121.773 122.820 0.040 0.000 1.902 389 A HA -0.298 4.022 4.320 0.000 0.000 0.217 389 A C 2.316 179.839 177.584 -0.101 0.000 1.181 389 A CA 1.860 53.926 52.037 0.048 0.000 0.623 389 A CB -0.728 18.351 19.000 0.133 0.000 0.818 389 A HN 0.644 nan 8.150 nan 0.000 0.443 390 Q N -0.437 119.265 119.800 -0.162 0.000 2.084 390 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 390 Q C 1.920 177.723 176.000 -0.327 0.000 0.978 390 Q CA 2.030 57.666 55.803 -0.278 0.000 0.844 390 Q CB -0.216 28.303 28.738 -0.365 0.000 0.898 390 Q HN 0.371 nan 8.270 nan 0.000 0.426 391 V N 0.698 120.434 119.914 -0.297 0.000 2.307 391 V HA -0.249 3.871 4.120 0.000 0.000 0.245 391 V C 2.282 178.235 176.094 -0.235 0.000 1.045 391 V CA 1.553 63.690 62.300 -0.272 0.000 1.024 391 V CB -0.445 31.234 31.823 -0.241 0.000 0.651 391 V HN 0.405 nan 8.190 nan 0.000 0.449 392 L N -0.762 120.265 121.223 -0.326 0.000 2.056 392 L HA -0.154 4.186 4.340 0.000 0.000 0.207 392 L C 2.330 179.076 176.870 -0.208 0.000 1.078 392 L CA 1.610 56.156 54.840 -0.490 0.000 0.749 392 L CB -0.459 41.061 42.059 -0.899 0.000 0.901 392 L HN 0.268 nan 8.230 nan 0.000 0.433 393 I N -0.200 120.364 120.570 -0.010 0.000 2.252 393 I HA -0.233 3.937 4.170 0.000 0.000 0.245 393 I C 2.794 178.948 176.117 0.062 0.000 1.102 393 I CA 1.051 62.428 61.300 0.128 0.000 1.385 393 I CB -0.402 37.641 38.000 0.071 0.000 1.064 393 I HN 0.174 nan 8.210 nan 0.000 0.414 394 A N 0.132 122.943 122.820 -0.015 0.000 1.902 394 A HA -0.281 4.039 4.320 0.000 0.000 0.217 394 A C 2.282 179.899 177.584 0.055 0.000 1.181 394 A CA 1.406 53.452 52.037 0.016 0.000 0.623 394 A CB -1.086 17.865 19.000 -0.081 0.000 0.818 394 A HN 0.498 nan 8.150 nan 0.000 0.443 395 Y N 1.184 121.425 120.300 -0.099 0.000 2.081 395 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 395 Y C 2.750 178.622 175.900 -0.047 0.000 1.163 395 Y CA 2.251 60.295 58.100 -0.094 0.000 1.135 395 Y CB -0.208 38.137 38.460 -0.191 0.000 0.970 395 Y HN 0.316 nan 8.280 nan 0.000 0.498 396 S N -0.257 115.576 115.700 0.222 0.000 2.474 396 S HA -0.181 4.289 4.470 0.000 0.000 0.235 396 S C 1.468 176.144 174.600 0.128 0.000 0.997 396 S CA 1.219 59.546 58.200 0.211 0.000 0.949 396 S CB -0.241 63.145 63.200 0.310 0.000 0.766 396 S HN 0.571 nan 8.310 nan 0.000 0.517 397 Q N -0.149 119.703 119.800 0.087 0.000 2.360 397 Q HA 0.253 4.593 4.340 0.000 0.000 0.202 397 Q C 1.211 177.214 176.000 0.005 0.000 0.915 397 Q CA 0.277 56.111 55.803 0.051 0.000 0.943 397 Q CB 0.372 29.144 28.738 0.056 0.000 1.064 397 Q HN 0.562 nan 8.270 nan 0.000 0.511 398 G N 1.223 110.002 108.800 -0.034 0.000 2.136 398 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 398 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 398 G C -0.278 174.559 174.900 -0.106 0.000 0.989 398 G CA 0.132 45.173 45.100 -0.098 0.000 0.682 398 G HN 0.612 nan 8.290 nan 0.000 0.522 399 H N 1.417 120.380 119.070 -0.177 0.000 3.145 399 H HA 0.304 4.860 4.556 0.000 0.000 0.288 399 H C -0.370 174.835 175.328 -0.205 0.000 0.969 399 H CA -0.261 55.669 56.048 -0.197 0.000 1.444 399 H CB 1.099 30.750 29.762 -0.186 0.000 1.500 399 H HN 0.139 nan 8.280 nan 0.000 0.552 400 P HA -0.136 nan 4.420 nan 0.000 0.220 400 P C 0.967 178.282 177.300 0.025 0.000 1.152 400 P CA 0.919 63.965 63.100 -0.091 0.000 0.812 400 P CB 0.425 32.058 31.700 -0.112 0.000 0.792 401 K N -0.092 120.415 120.400 0.178 0.000 2.062 401 K HA 0.004 4.324 4.320 0.000 0.000 0.205 401 K C 2.163 178.859 176.600 0.160 0.000 1.051 401 K CA 0.753 57.169 56.287 0.214 0.000 0.941 401 K CB -1.414 31.297 32.500 0.351 0.000 0.719 401 K HN 0.065 nan 8.250 nan 0.000 0.440 402 V N 2.029 122.048 119.914 0.174 0.000 2.343 402 V HA -0.231 3.889 4.120 0.000 0.000 0.247 402 V C 2.587 178.688 176.094 0.011 0.000 1.051 402 V CA 1.782 64.085 62.300 0.006 0.000 1.036 402 V CB -0.410 31.325 31.823 -0.147 0.000 0.654 402 V HN 0.371 nan 8.190 nan 0.000 0.451 403 K N 0.356 120.687 120.400 -0.116 0.000 2.057 403 K HA -0.168 4.152 4.320 0.000 0.000 0.207 403 K C 2.199 178.764 176.600 -0.058 0.000 1.049 403 K CA 1.565 57.663 56.287 -0.316 0.000 0.931 403 K CB -0.353 31.815 32.500 -0.553 0.000 0.714 403 K HN 0.404 nan 8.250 nan 0.000 0.440 404 A N 0.642 123.445 122.820 -0.030 0.000 1.877 404 A HA -0.118 4.203 4.320 0.000 0.000 0.216 404 A C 2.248 179.842 177.584 0.017 0.000 1.186 404 A CA 1.801 53.838 52.037 0.000 0.000 0.620 404 A CB -0.689 18.316 19.000 0.009 0.000 0.822 404 A HN 0.185 nan 8.150 nan 0.000 0.443 405 V N -0.472 119.457 119.914 0.025 0.000 2.358 405 V HA -0.193 3.927 4.120 0.000 0.000 0.246 405 V C 2.725 178.820 176.094 0.001 0.000 1.047 405 V CA 2.395 64.700 62.300 0.008 0.000 1.035 405 V CB -1.245 30.585 31.823 0.011 0.000 0.658 405 V HN 0.595 nan 8.190 nan 0.000 0.452 406 T N -0.356 114.222 114.554 0.039 0.000 2.746 406 T HA -0.180 4.170 4.350 0.000 0.000 0.267 406 T C 1.656 176.371 174.700 0.025 0.000 1.039 406 T CA 1.641 63.755 62.100 0.024 0.000 1.142 406 T CB -0.374 68.563 68.868 0.115 0.000 0.866 406 T HN 0.446 nan 8.240 nan 0.000 0.444 407 D N 1.314 121.773 120.400 0.098 0.000 2.144 407 D HA -0.005 4.635 4.640 0.000 0.000 0.199 407 D C 2.300 178.601 176.300 0.002 0.000 0.984 407 D CA 1.147 55.182 54.000 0.057 0.000 0.834 407 D CB -0.406 40.441 40.800 0.079 0.000 0.955 407 D HN 0.410 nan 8.370 nan 0.000 0.465 408 A N 0.447 123.264 122.820 -0.006 0.000 1.930 408 A HA -0.102 4.218 4.320 0.000 0.000 0.217 408 A C 2.513 180.070 177.584 -0.045 0.000 1.175 408 A CA 0.933 52.955 52.037 -0.025 0.000 0.627 408 A CB -0.644 18.339 19.000 -0.027 0.000 0.815 408 A HN 0.134 nan 8.150 nan 0.000 0.443 409 V N -0.062 119.816 119.914 -0.059 0.000 2.295 409 V HA -0.226 3.894 4.120 0.000 0.000 0.246 409 V C 2.501 178.549 176.094 -0.078 0.000 1.049 409 V CA 1.837 64.087 62.300 -0.083 0.000 1.024 409 V CB -0.708 31.050 31.823 -0.109 0.000 0.648 409 V HN 0.473 nan 8.190 nan 0.000 0.447 410 L N 0.336 121.513 121.223 -0.076 0.000 2.046 410 L HA -0.085 4.255 4.340 0.000 0.000 0.208 410 L C 2.628 179.466 176.870 -0.054 0.000 1.077 410 L CA 2.254 57.049 54.840 -0.076 0.000 0.747 410 L CB -1.690 40.316 42.059 -0.087 0.000 0.896 410 L HN 0.313 nan 8.230 nan 0.000 0.432 411 A N -0.696 122.099 122.820 -0.042 0.000 1.902 411 A HA -0.257 4.063 4.320 0.000 0.000 0.217 411 A C 2.428 179.991 177.584 -0.035 0.000 1.181 411 A CA 1.939 53.957 52.037 -0.032 0.000 0.623 411 A CB -0.440 18.546 19.000 -0.024 0.000 0.818 411 A HN 0.324 nan 8.150 nan 0.000 0.443 412 K N -0.208 120.167 120.400 -0.042 0.000 2.097 412 K HA 0.068 4.388 4.320 0.000 0.000 0.205 412 K C 1.583 178.159 176.600 -0.040 0.000 1.050 412 K CA 1.141 57.402 56.287 -0.043 0.000 0.938 412 K CB -0.336 32.132 32.500 -0.053 0.000 0.718 412 K HN 0.458 nan 8.250 nan 0.000 0.442 413 L N -0.710 120.486 121.223 -0.045 0.000 2.492 413 L HA 0.151 4.491 4.340 0.000 0.000 0.223 413 L C 0.883 177.736 176.870 -0.028 0.000 1.132 413 L CA 0.456 55.274 54.840 -0.037 0.000 0.850 413 L CB -0.230 41.803 42.059 -0.044 0.000 0.966 413 L HN 0.550 nan 8.230 nan 0.000 0.454 414 G N 1.305 110.087 108.800 -0.030 0.000 2.225 414 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 414 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 414 G C -0.003 174.882 174.900 -0.025 0.000 1.060 414 G CA 0.339 45.424 45.100 -0.025 0.000 0.833 414 G HN 0.294 nan 8.290 nan 0.000 0.498 415 V N -2.781 117.112 119.914 -0.034 0.000 3.074 415 V HA 1.039 5.159 4.120 0.000 0.000 0.314 415 V C 0.820 176.886 176.094 -0.047 0.000 1.117 415 V CA -0.240 62.038 62.300 -0.036 0.000 1.014 415 V CB 1.788 33.589 31.823 -0.037 0.000 1.057 415 V HN 1.247 nan 8.190 nan 0.000 0.438 416 G N 0.539 109.314 108.800 -0.042 0.000 2.557 416 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 416 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 416 G C -1.441 173.412 174.900 -0.080 0.000 1.237 416 G CA -0.974 44.096 45.100 -0.050 0.000 0.978 416 G HN 0.673 nan 8.290 nan 0.000 0.498 417 P HA -0.055 nan 4.420 nan 0.000 0.220 417 P C 0.928 178.147 177.300 -0.135 0.000 1.148 417 P CA 1.031 64.022 63.100 -0.181 0.000 0.803 417 P CB 0.289 31.878 31.700 -0.186 0.000 0.782 418 E N 0.676 120.882 120.200 0.010 0.000 2.265 418 E HA -0.078 4.272 4.350 0.000 0.000 0.196 418 E C 2.163 178.830 176.600 0.111 0.000 0.996 418 E CA 1.226 57.729 56.400 0.171 0.000 0.832 418 E CB -1.001 28.776 29.700 0.129 0.000 0.756 418 E HN 0.236 nan 8.360 nan 0.000 0.491 419 A N 0.589 123.399 122.820 -0.017 0.000 2.121 419 A HA -0.078 4.242 4.320 0.000 0.000 0.218 419 A C 1.931 179.457 177.584 -0.097 0.000 1.154 419 A CA 0.707 52.724 52.037 -0.033 0.000 0.679 419 A CB -0.484 18.486 19.000 -0.050 0.000 0.795 419 A HN 0.217 nan 8.150 nan 0.000 0.458 420 L N -1.865 119.201 121.223 -0.262 0.000 2.376 420 L HA -0.006 4.334 4.340 0.000 0.000 0.219 420 L C 0.234 176.860 176.870 -0.406 0.000 1.133 420 L CA 0.211 54.801 54.840 -0.417 0.000 0.816 420 L CB -0.271 41.389 42.059 -0.665 0.000 0.933 420 L HN 0.327 nan 8.230 nan 0.000 0.449 421 F N 0.828 120.763 119.950 -0.024 0.000 2.640 421 F HA 0.203 4.730 4.527 0.000 0.000 0.354 421 F C 0.750 176.597 175.800 0.079 0.000 1.213 421 F CA -0.343 57.698 58.000 0.067 0.000 1.314 421 F CB -0.505 38.555 39.000 0.099 0.000 1.679 421 F HN -0.012 nan 8.300 nan 0.000 0.622 422 S N -2.207 113.593 115.700 0.166 0.000 2.615 422 S HA 0.240 4.710 4.470 0.000 0.000 0.268 422 S C 0.503 175.184 174.600 0.134 0.000 1.146 422 S CA -0.721 57.574 58.200 0.158 0.000 0.818 422 S CB 1.133 64.407 63.200 0.124 0.000 1.111 422 S HN -0.001 nan 8.310 nan 0.000 0.465 423 T N 1.296 115.984 114.554 0.223 0.000 2.720 423 T HA -0.088 4.262 4.350 0.000 0.000 0.268 423 T C 1.733 176.564 174.700 0.218 0.000 1.037 423 T CA 1.842 64.082 62.100 0.233 0.000 1.144 423 T CB -0.631 68.537 68.868 0.499 0.000 0.864 423 T HN 0.532 nan 8.240 nan 0.000 0.444 424 L N 0.506 121.886 121.223 0.261 0.000 2.046 424 L HA 0.008 4.348 4.340 0.000 0.000 0.208 424 L C 2.638 179.532 176.870 0.040 0.000 1.077 424 L CA 1.638 56.571 54.840 0.154 0.000 0.747 424 L CB -0.738 41.433 42.059 0.186 0.000 0.896 424 L HN 0.350 nan 8.230 nan 0.000 0.432 425 G N -0.716 108.092 108.800 0.013 0.000 2.422 425 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 425 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 425 G C 1.693 176.534 174.900 -0.099 0.000 1.146 425 G CA 0.747 45.797 45.100 -0.083 0.000 0.769 425 G HN 0.375 nan 8.290 nan 0.000 0.547 426 R N -0.150 120.313 120.500 -0.062 0.000 2.081 426 R HA -0.072 4.268 4.340 0.000 0.000 0.235 426 R C 2.588 178.856 176.300 -0.054 0.000 1.131 426 R CA 1.872 57.920 56.100 -0.087 0.000 0.960 426 R CB -0.473 29.735 30.300 -0.153 0.000 0.856 426 R HN 0.322 nan 8.270 nan 0.000 0.436 427 T N 0.514 115.080 114.554 0.021 0.000 2.746 427 T HA -0.086 4.265 4.350 0.000 0.000 0.267 427 T C 1.822 176.510 174.700 -0.020 0.000 1.039 427 T CA 1.289 63.444 62.100 0.092 0.000 1.142 427 T CB -0.272 68.694 68.868 0.163 0.000 0.866 427 T HN 0.444 nan 8.240 nan 0.000 0.444 428 A N 1.498 124.270 122.820 -0.080 0.000 1.902 428 A HA 0.161 4.481 4.320 0.000 0.000 0.217 428 A C 2.642 180.130 177.584 -0.159 0.000 1.181 428 A CA 1.781 53.730 52.037 -0.146 0.000 0.623 428 A CB -1.071 17.843 19.000 -0.143 0.000 0.818 428 A HN 0.506 nan 8.150 nan 0.000 0.443 429 A N -0.321 122.410 122.820 -0.148 0.000 1.933 429 A HA -0.156 4.164 4.320 0.000 0.000 0.218 429 A C 2.216 179.716 177.584 -0.139 0.000 1.175 429 A CA 1.687 53.629 52.037 -0.159 0.000 0.628 429 A CB -0.493 18.403 19.000 -0.175 0.000 0.814 429 A HN 0.576 nan 8.150 nan 0.000 0.444 430 R N -0.483 119.930 120.500 -0.145 0.000 2.091 430 R HA -0.122 4.218 4.340 0.000 0.000 0.238 430 R C 2.222 178.451 176.300 -0.119 0.000 1.136 430 R CA 1.680 57.645 56.100 -0.226 0.000 0.959 430 R CB -0.684 29.466 30.300 -0.249 0.000 0.856 430 R HN 0.447 nan 8.270 nan 0.000 0.437 431 G N 0.937 109.646 108.800 -0.152 0.000 2.418 431 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 431 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 431 G C 1.473 176.241 174.900 -0.220 0.000 1.158 431 G CA 0.869 45.756 45.100 -0.355 0.000 0.771 431 G HN 0.281 nan 8.290 nan 0.000 0.545 432 I N 0.661 121.134 120.570 -0.163 0.000 2.163 432 I HA -0.221 3.949 4.170 0.000 0.000 0.243 432 I C 2.703 178.816 176.117 -0.007 0.000 1.085 432 I CA 1.828 63.070 61.300 -0.095 0.000 1.347 432 I CB -0.209 37.728 38.000 -0.105 0.000 1.044 432 I HN 0.346 nan 8.210 nan 0.000 0.408 433 E N 0.549 120.759 120.200 0.016 0.000 2.106 433 E HA -0.204 4.146 4.350 0.000 0.000 0.192 433 E C 2.023 178.768 176.600 0.241 0.000 0.984 433 E CA 1.855 58.320 56.400 0.108 0.000 0.806 433 E CB 0.022 29.778 29.700 0.093 0.000 0.750 433 E HN 0.423 nan 8.360 nan 0.000 0.458 434 T N 0.777 115.510 114.554 0.299 0.000 2.708 434 T HA -0.137 4.213 4.350 0.000 0.000 0.266 434 T C 1.913 176.752 174.700 0.232 0.000 1.037 434 T CA 1.436 63.759 62.100 0.371 0.000 1.146 434 T CB -0.357 68.809 68.868 0.496 0.000 0.865 434 T HN 0.368 nan 8.240 nan 0.000 0.435 435 A N 0.962 123.853 122.820 0.118 0.000 1.902 435 A HA -0.047 4.273 4.320 0.000 0.000 0.217 435 A C 2.606 180.274 177.584 0.140 0.000 1.181 435 A CA 1.401 53.488 52.037 0.084 0.000 0.623 435 A CB -1.026 17.970 19.000 -0.007 0.000 0.818 435 A HN 0.353 nan 8.150 nan 0.000 0.443 436 V N 0.104 120.121 119.914 0.172 0.000 2.358 436 V HA -0.244 3.876 4.120 0.000 0.000 0.246 436 V C 2.403 178.658 176.094 0.269 0.000 1.047 436 V CA 1.982 64.431 62.300 0.247 0.000 1.035 436 V CB -0.630 31.376 31.823 0.305 0.000 0.658 436 V HN 0.565 nan 8.190 nan 0.000 0.452 437 I N 0.351 121.076 120.570 0.258 0.000 2.315 437 I HA -0.186 3.984 4.170 0.000 0.000 0.248 437 I C 2.656 178.854 176.117 0.136 0.000 1.117 437 I CA 1.248 62.631 61.300 0.138 0.000 1.404 437 I CB -0.559 37.499 38.000 0.096 0.000 1.071 437 I HN 0.276 nan 8.210 nan 0.000 0.419 438 A N 0.453 123.409 122.820 0.227 0.000 1.908 438 A HA -0.292 4.028 4.320 0.000 0.000 0.218 438 A C 2.308 180.139 177.584 0.412 0.000 1.181 438 A CA 2.163 54.400 52.037 0.332 0.000 0.627 438 A CB -0.638 18.508 19.000 0.244 0.000 0.818 438 A HN 0.515 nan 8.150 nan 0.000 0.445 439 E N -1.957 118.403 120.200 0.267 0.000 2.106 439 E HA -0.210 4.140 4.350 0.000 0.000 0.192 439 E C 1.820 178.510 176.600 0.149 0.000 0.984 439 E CA 1.139 57.696 56.400 0.261 0.000 0.806 439 E CB -0.298 29.517 29.700 0.193 0.000 0.750 439 E HN 0.678 nan 8.360 nan 0.000 0.458 440 Y N 0.570 120.789 120.300 -0.135 0.000 2.293 440 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 440 Y C 1.938 177.558 175.900 -0.466 0.000 1.137 440 Y CA 0.859 58.688 58.100 -0.452 0.000 1.202 440 Y CB -0.179 37.686 38.460 -0.992 0.000 0.990 440 Y HN -0.086 nan 8.280 nan 0.000 0.537 441 V N -0.133 119.514 119.914 -0.444 0.000 2.380 441 V HA -0.335 3.785 4.120 0.000 0.000 0.251 441 V C 2.578 178.141 176.094 -0.886 0.000 1.063 441 V CA 2.027 63.951 62.300 -0.626 0.000 1.055 441 V CB -1.499 30.027 31.823 -0.496 0.000 0.657 441 V HN 0.609 nan 8.190 nan 0.000 0.455 442 G N -0.562 107.728 108.800 -0.850 0.000 2.422 442 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 442 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 442 G C 1.630 176.253 174.900 -0.462 0.000 1.146 442 G CA 1.139 45.747 45.100 -0.820 0.000 0.769 442 G HN 0.411 nan 8.290 nan 0.000 0.547 443 V N 1.066 120.719 119.914 -0.435 0.000 2.358 443 V HA -0.181 3.939 4.120 0.000 0.000 0.246 443 V C 2.889 178.684 176.094 -0.498 0.000 1.047 443 V CA 1.948 64.010 62.300 -0.396 0.000 1.035 443 V CB -0.417 31.193 31.823 -0.355 0.000 0.658 443 V HN 0.359 nan 8.190 nan 0.000 0.452 444 M N -0.932 118.226 119.600 -0.738 0.000 2.117 444 M HA -0.175 4.305 4.480 0.000 0.000 0.262 444 M C 2.276 178.333 176.300 -0.405 0.000 1.065 444 M CA 1.807 56.789 55.300 -0.531 0.000 1.114 444 M CB -0.432 31.830 32.600 -0.564 0.000 1.361 444 M HN 0.286 nan 8.290 nan 0.000 0.408 445 L N 0.045 121.027 121.223 -0.402 0.000 2.046 445 L HA -0.265 4.075 4.340 0.000 0.000 0.208 445 L C 2.577 179.314 176.870 -0.222 0.000 1.077 445 L CA 1.651 56.337 54.840 -0.258 0.000 0.747 445 L CB -0.348 41.538 42.059 -0.289 0.000 0.896 445 L HN 0.343 nan 8.230 nan 0.000 0.432 446 Q N 0.372 120.023 119.800 -0.248 0.000 2.079 446 Q HA -0.231 4.110 4.340 0.000 0.000 0.200 446 Q C 1.900 177.760 176.000 -0.234 0.000 0.974 446 Q CA 1.795 57.482 55.803 -0.193 0.000 0.840 446 Q CB -0.029 28.622 28.738 -0.145 0.000 0.898 446 Q HN 0.476 nan 8.270 nan 0.000 0.430 447 E N -1.129 118.892 120.200 -0.298 0.000 2.110 447 E HA -0.219 4.131 4.350 0.000 0.000 0.193 447 E C 1.743 177.963 176.600 -0.634 0.000 0.988 447 E CA 1.180 57.361 56.400 -0.364 0.000 0.804 447 E CB -0.318 29.215 29.700 -0.278 0.000 0.745 447 E HN 0.544 nan 8.360 nan 0.000 0.458 448 Y N 1.867 121.578 120.300 -0.982 0.000 2.145 448 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 448 Y C 2.091 177.738 175.900 -0.422 0.000 1.145 448 Y CA 1.454 59.016 58.100 -0.897 0.000 1.148 448 Y CB 0.163 38.211 38.460 -0.687 0.000 0.981 448 Y HN -0.154 nan 8.280 nan 0.000 0.507 449 K N 0.106 120.238 120.400 -0.447 0.000 2.074 449 K HA -0.214 4.106 4.320 0.000 0.000 0.209 449 K C 1.513 177.943 176.600 -0.282 0.000 1.048 449 K CA 1.838 57.890 56.287 -0.391 0.000 0.926 449 K CB -0.216 32.144 32.500 -0.232 0.000 0.713 449 K HN 0.390 nan 8.250 nan 0.000 0.444 450 D N 0.139 120.404 120.400 -0.225 0.000 2.178 450 D HA -0.155 4.485 4.640 0.000 0.000 0.202 450 D C 1.568 177.798 176.300 -0.117 0.000 0.974 450 D CA 0.825 54.739 54.000 -0.142 0.000 0.841 450 D CB -0.324 40.413 40.800 -0.106 0.000 0.953 450 D HN 0.255 nan 8.370 nan 0.000 0.478 451 N N 0.523 119.142 118.700 -0.136 0.000 2.142 451 N HA -0.083 4.657 4.740 0.000 0.000 0.186 451 N C 1.988 177.456 175.510 -0.070 0.000 1.023 451 N CA 0.485 53.512 53.050 -0.038 0.000 0.852 451 N CB 0.083 38.623 38.487 0.089 0.000 0.998 451 N HN 0.119 nan 8.380 nan 0.000 0.424 452 I N 1.289 121.750 120.570 -0.182 0.000 2.226 452 I HA -0.223 3.947 4.170 0.000 0.000 0.245 452 I C 2.445 178.494 176.117 -0.113 0.000 1.100 452 I CA 1.003 62.200 61.300 -0.172 0.000 1.374 452 I CB -0.318 37.489 38.000 -0.323 0.000 1.057 452 I HN 0.152 nan 8.210 nan 0.000 0.413 453 A N 0.618 123.367 122.820 -0.118 0.000 2.067 453 A HA -0.177 4.143 4.320 0.000 0.000 0.219 453 A C 2.152 179.707 177.584 -0.048 0.000 1.158 453 A CA 1.279 53.269 52.037 -0.079 0.000 0.661 453 A CB -0.402 18.549 19.000 -0.080 0.000 0.801 453 A HN 0.359 nan 8.150 nan 0.000 0.452 454 K N -1.374 119.002 120.400 -0.040 0.000 2.504 454 K HA 0.154 4.474 4.320 0.000 0.000 0.195 454 K C 1.063 177.658 176.600 -0.009 0.000 1.036 454 K CA 0.501 56.778 56.287 -0.017 0.000 0.984 454 K CB -0.108 32.391 32.500 -0.002 0.000 0.788 454 K HN 0.665 nan 8.250 nan 0.000 0.488 455 G N 2.243 111.034 108.800 -0.016 0.000 2.144 455 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 455 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 455 G C -0.557 174.349 174.900 0.009 0.000 0.988 455 G CA -0.045 45.053 45.100 -0.005 0.000 0.659 455 G HN 0.363 nan 8.290 nan 0.000 0.522 456 D N 1.038 121.446 120.400 0.014 0.000 2.365 456 D HA 0.360 5.000 4.640 0.000 0.000 0.237 456 D C 1.273 177.598 176.300 0.042 0.000 1.190 456 D CA -0.109 53.913 54.000 0.038 0.000 0.867 456 D CB -0.428 40.406 40.800 0.057 0.000 1.050 456 D HN 0.572 nan 8.370 nan 0.000 0.491 457 N N 2.129 120.863 118.700 0.057 0.000 2.234 457 N HA 0.083 4.823 4.740 0.000 0.000 0.227 457 N C -0.592 174.992 175.510 0.124 0.000 1.151 457 N CA -0.547 52.550 53.050 0.079 0.000 0.865 457 N CB 0.689 39.223 38.487 0.078 0.000 1.066 457 N HN 0.000 nan 8.380 nan 0.000 0.515 458 V N 2.336 122.314 119.914 0.107 0.000 2.498 458 V HA 0.171 4.291 4.120 0.000 0.000 0.279 458 V C 1.135 177.275 176.094 0.076 0.000 1.048 458 V CA -0.405 61.964 62.300 0.114 0.000 0.967 458 V CB 1.058 32.938 31.823 0.096 0.000 0.988 458 V HN 0.410 nan 8.190 nan 0.000 0.473 459 I N 0.837 121.428 120.570 0.034 0.000 4.439 459 I HA 0.476 4.646 4.170 0.000 0.000 0.331 459 I C 0.337 176.434 176.117 -0.033 0.000 1.345 459 I CA 0.123 61.391 61.300 -0.054 0.000 1.193 459 I CB 0.771 38.631 38.000 -0.233 0.000 1.221 459 I HN 0.571 nan 8.210 nan 0.000 0.429 460 C N 2.099 121.420 119.300 0.035 0.000 2.783 460 C HA 0.865 5.325 4.460 0.000 0.000 0.312 460 C C -0.168 174.895 174.990 0.122 0.000 1.182 460 C CA -0.032 59.033 59.018 0.078 0.000 1.432 460 C CB 1.225 29.023 27.740 0.098 0.000 1.933 460 C HN 0.503 nan 8.230 nan 0.000 0.473 461 A N 6.167 129.075 122.820 0.147 0.000 2.355 461 A HA 0.959 5.279 4.320 0.000 0.000 0.324 461 A C -2.723 175.009 177.584 0.247 0.000 1.117 461 A CA -1.095 51.042 52.037 0.167 0.000 0.785 461 A CB 1.091 20.183 19.000 0.152 0.000 1.254 461 A HN 0.758 nan 8.150 nan 0.000 0.453 462 P HA 0.453 nan 4.420 nan 0.000 0.276 462 P C -0.867 176.593 177.300 0.267 0.000 1.244 462 P CA -0.061 63.136 63.100 0.162 0.000 0.801 462 P CB 0.701 32.434 31.700 0.054 0.000 1.006 463 W N -0.709 120.617 121.300 0.044 0.000 3.005 463 W HA 0.553 5.213 4.660 0.000 0.000 0.343 463 W C -1.716 174.826 176.519 0.039 0.000 1.243 463 W CA -0.790 56.582 57.345 0.045 0.000 1.186 463 W CB 0.962 30.452 29.460 0.050 0.000 1.453 463 W HN 0.312 nan 8.180 nan 0.000 0.575 464 E N 1.343 121.690 120.200 0.244 0.000 2.272 464 E HA 0.360 4.711 4.350 0.000 0.000 0.269 464 E C -1.042 175.732 176.600 0.290 0.000 0.877 464 E CA -1.324 55.096 56.400 0.033 0.000 0.755 464 E CB 3.040 32.758 29.700 0.030 0.000 1.192 464 E HN 0.308 nan 8.360 nan 0.000 0.422 465 M N 4.992 124.699 119.600 0.178 0.000 2.184 465 M HA 0.229 4.709 4.480 0.000 0.000 0.351 465 M C -2.310 174.093 176.300 0.172 0.000 1.395 465 M CA -1.564 53.928 55.300 0.320 0.000 1.117 465 M CB 0.457 33.219 32.600 0.270 0.000 1.708 465 M HN 0.187 nan 8.290 nan 0.000 0.468 466 P HA 0.195 nan 4.420 nan 0.000 0.274 466 P C -0.448 176.897 177.300 0.075 0.000 1.231 466 P CA -0.309 62.848 63.100 0.095 0.000 0.790 466 P CB 0.824 32.572 31.700 0.081 0.000 0.951 467 K N 0.264 120.694 120.400 0.049 0.000 2.103 467 K HA 0.016 4.336 4.320 0.000 0.000 0.204 467 K C 0.852 177.469 176.600 0.030 0.000 1.052 467 K CA 1.200 57.511 56.287 0.039 0.000 0.945 467 K CB 0.209 32.725 32.500 0.026 0.000 0.722 467 K HN 0.574 nan 8.250 nan 0.000 0.443 468 Q N -0.883 118.929 119.800 0.019 0.000 2.356 468 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 468 Q C -1.415 174.579 176.000 -0.009 0.000 1.058 468 Q CA -0.625 55.178 55.803 0.001 0.000 0.802 468 Q CB 2.609 31.339 28.738 -0.013 0.000 1.303 468 Q HN 0.142 nan 8.270 nan 0.000 0.444 469 A N 2.354 125.156 122.820 -0.030 0.000 2.567 469 A HA 0.545 4.865 4.320 0.000 0.000 0.291 469 A C -1.720 175.798 177.584 -0.109 0.000 1.048 469 A CA -0.770 51.237 52.037 -0.051 0.000 0.661 469 A CB 1.555 20.553 19.000 -0.004 0.000 1.288 469 A HN 0.662 nan 8.150 nan 0.000 0.424 470 E N -0.320 119.774 120.200 -0.177 0.000 2.238 470 E HA 0.627 4.977 4.350 0.000 0.000 0.267 470 E C -0.175 176.394 176.600 -0.052 0.000 0.887 470 E CA -0.767 55.452 56.400 -0.301 0.000 0.769 470 E CB 2.504 31.677 29.700 -0.878 0.000 1.187 470 E HN 1.043 nan 8.360 nan 0.000 0.416 471 G N 0.384 109.297 108.800 0.188 0.000 2.690 471 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 471 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 471 G C -1.674 173.366 174.900 0.233 0.000 1.399 471 G CA -0.485 44.729 45.100 0.191 0.000 0.890 471 G HN 0.343 nan 8.290 nan 0.000 0.485 472 V N -0.290 119.541 119.914 -0.138 0.000 2.932 472 V HA 0.912 5.032 4.120 0.000 0.000 0.307 472 V C -0.167 175.436 176.094 -0.818 0.000 1.147 472 V CA 0.176 62.013 62.300 -0.773 0.000 0.951 472 V CB 2.073 33.064 31.823 -1.387 0.000 1.031 472 V HN 1.478 nan 8.190 nan 0.000 0.426 473 G N 4.616 112.843 108.800 -0.956 0.000 2.566 473 G HA2 0.730 4.690 3.960 0.000 0.000 0.311 473 G HA3 0.730 4.690 3.960 0.000 0.000 0.311 473 G C -1.630 172.732 174.900 -0.897 0.000 1.322 473 G CA -0.501 44.156 45.100 -0.738 0.000 0.969 473 G HN 0.547 nan 8.290 nan 0.000 0.490 474 F N 1.316 121.060 119.950 -0.344 0.000 2.482 474 F HA 0.587 5.114 4.527 0.000 0.000 0.331 474 F C 0.041 175.750 175.800 -0.153 0.000 1.115 474 F CA -0.880 56.973 58.000 -0.245 0.000 0.955 474 F CB 2.791 41.613 39.000 -0.296 0.000 1.136 474 F HN 0.213 nan 8.300 nan 0.000 0.452 475 V N 3.004 122.981 119.914 0.106 0.000 2.656 475 V HA 0.297 4.417 4.120 0.000 0.000 0.307 475 V C -0.604 175.529 176.094 0.066 0.000 1.051 475 V CA -1.050 61.245 62.300 -0.009 0.000 0.893 475 V CB 2.041 33.759 31.823 -0.175 0.000 0.999 475 V HN 0.704 nan 8.190 nan 0.000 0.426 476 N N 2.962 121.678 118.700 0.026 0.000 2.500 476 N HA 0.498 5.238 4.740 0.000 0.000 0.236 476 N C -0.045 175.483 175.510 0.030 0.000 1.022 476 N CA -0.040 53.014 53.050 0.007 0.000 0.935 476 N CB 1.637 40.143 38.487 0.032 0.000 1.147 476 N HN 0.885 nan 8.380 nan 0.000 0.512 477 A N 4.333 127.099 122.820 -0.090 0.000 2.249 477 A HA 0.413 4.733 4.320 0.000 0.000 0.281 477 A C -1.381 175.982 177.584 -0.368 0.000 1.127 477 A CA -1.104 50.795 52.037 -0.230 0.000 0.833 477 A CB 0.002 18.877 19.000 -0.208 0.000 1.140 477 A HN 0.428 nan 8.150 nan 0.000 0.502 478 P HA -0.101 nan 4.420 nan 0.000 0.221 478 P C 0.856 178.141 177.300 -0.025 0.000 1.145 478 P CA 1.347 64.132 63.100 -0.525 0.000 0.795 478 P CB 0.096 31.471 31.700 -0.542 0.000 0.775 479 R N -1.862 118.611 120.500 -0.045 0.000 2.362 479 R HA 0.426 4.766 4.340 0.000 0.000 0.227 479 R C 1.034 177.331 176.300 -0.006 0.000 0.905 479 R CA 0.392 56.503 56.100 0.018 0.000 1.067 479 R CB 0.444 30.769 30.300 0.042 0.000 1.078 479 R HN 0.185 nan 8.270 nan 0.000 0.516 480 G N -0.377 108.384 108.800 -0.064 0.000 2.265 480 G HA2 -0.092 3.868 3.960 0.000 0.000 0.246 480 G HA3 -0.092 3.868 3.960 0.000 0.000 0.246 480 G C -0.730 174.007 174.900 -0.271 0.000 1.299 480 G CA -0.779 44.225 45.100 -0.159 0.000 1.117 480 G HN 0.181 nan 8.290 nan 0.000 0.485 481 G N -0.188 108.253 108.800 -0.598 0.000 2.372 481 G HA2 0.617 4.578 3.960 0.000 0.000 0.286 481 G HA3 0.617 4.578 3.960 0.000 0.000 0.286 481 G C -0.304 174.368 174.900 -0.380 0.000 1.153 481 G CA 0.427 44.853 45.100 -1.124 0.000 0.985 481 G HN 1.353 nan 8.290 nan 0.000 0.429 482 L N 3.505 124.772 121.223 0.073 0.000 2.307 482 L HA 0.766 5.106 4.340 0.000 0.000 0.284 482 L C 0.156 177.279 176.870 0.423 0.000 1.023 482 L CA -0.547 54.441 54.840 0.247 0.000 0.810 482 L CB 1.872 43.925 42.059 -0.009 0.000 1.231 482 L HN 0.493 nan 8.230 nan 0.000 0.423 483 S N 2.595 118.547 115.700 0.420 0.000 2.547 483 S HA 0.610 5.080 4.470 0.000 0.000 0.281 483 S C -0.938 173.734 174.600 0.120 0.000 1.118 483 S CA -0.763 57.464 58.200 0.046 0.000 0.947 483 S CB 0.966 64.195 63.200 0.047 0.000 1.053 483 S HN 0.767 nan 8.310 nan 0.000 0.482 484 H N 0.622 119.411 119.070 -0.468 0.000 2.495 484 H HA 0.474 5.030 4.556 0.000 0.000 0.348 484 H C -1.561 173.308 175.328 -0.765 0.000 1.113 484 H CA -0.715 55.118 56.048 -0.358 0.000 1.195 484 H CB 1.323 31.014 29.762 -0.119 0.000 1.521 484 H HN 0.618 nan 8.280 nan 0.000 0.509 485 W N 3.946 124.900 121.300 -0.578 0.000 2.715 485 W HA 0.478 5.138 4.660 0.000 0.000 0.331 485 W C -0.757 175.432 176.519 -0.549 0.000 1.031 485 W CA -0.500 56.544 57.345 -0.501 0.000 1.237 485 W CB 1.296 30.447 29.460 -0.514 0.000 1.378 485 W HN 0.324 nan 8.180 nan 0.000 0.454 486 I N 3.578 124.128 120.570 -0.034 0.000 2.569 486 I HA 0.544 4.714 4.170 0.000 0.000 0.296 486 I C -0.524 175.690 176.117 0.162 0.000 1.028 486 I CA -1.214 60.050 61.300 -0.060 0.000 1.082 486 I CB 1.200 39.153 38.000 -0.079 0.000 1.264 486 I HN 0.247 nan 8.210 nan 0.000 0.429 487 R N 7.889 128.452 120.500 0.106 0.000 2.360 487 R HA 0.527 4.867 4.340 0.000 0.000 0.318 487 R C -1.080 175.246 176.300 0.043 0.000 0.950 487 R CA -0.643 55.473 56.100 0.027 0.000 0.837 487 R CB 1.475 31.792 30.300 0.028 0.000 1.165 487 R HN 0.587 nan 8.270 nan 0.000 0.458 488 I N 2.237 122.821 120.570 0.023 0.000 2.365 488 I HA 0.179 4.349 4.170 0.000 0.000 0.291 488 I C 0.297 176.427 176.117 0.022 0.000 1.004 488 I CA -0.355 60.970 61.300 0.042 0.000 1.311 488 I CB 1.322 39.352 38.000 0.050 0.000 1.401 488 I HN 0.400 nan 8.210 nan 0.000 0.491 489 E N 5.388 125.606 120.200 0.030 0.000 2.263 489 E HA 0.209 4.559 4.350 0.000 0.000 0.268 489 E C -0.488 176.127 176.600 0.026 0.000 0.884 489 E CA -0.414 55.998 56.400 0.020 0.000 0.766 489 E CB 1.094 30.803 29.700 0.015 0.000 1.196 489 E HN 0.519 nan 8.360 nan 0.000 0.416 490 D N 3.774 124.187 120.400 0.023 0.000 2.837 490 D HA -0.202 4.438 4.640 0.000 0.000 0.230 490 D C 0.746 177.067 176.300 0.035 0.000 1.152 490 D CA 2.490 56.505 54.000 0.025 0.000 0.736 490 D CB -1.188 39.624 40.800 0.021 0.000 1.084 490 D HN 1.060 nan 8.370 nan 0.000 0.429 491 G N -1.269 107.559 108.800 0.046 0.000 2.168 491 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 491 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 491 G C 0.396 175.338 174.900 0.070 0.000 0.977 491 G CA 0.974 46.113 45.100 0.065 0.000 0.659 491 G HN 0.528 nan 8.290 nan 0.000 0.533 492 K N -0.463 119.971 120.400 0.057 0.000 2.346 492 K HA 0.635 4.955 4.320 0.000 0.000 0.238 492 K C 0.470 177.107 176.600 0.062 0.000 1.039 492 K CA -1.298 55.022 56.287 0.055 0.000 0.861 492 K CB 1.130 33.652 32.500 0.037 0.000 1.278 492 K HN 0.135 nan 8.250 nan 0.000 0.460 493 I N 2.096 122.701 120.570 0.059 0.000 2.483 493 I HA -0.008 4.162 4.170 0.000 0.000 0.291 493 I C 1.455 177.616 176.117 0.072 0.000 1.112 493 I CA 0.275 61.630 61.300 0.091 0.000 1.350 493 I CB 0.494 38.545 38.000 0.085 0.000 1.419 493 I HN 0.811 nan 8.210 nan 0.000 0.523 494 G N 5.515 114.360 108.800 0.075 0.000 2.411 494 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 494 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 494 G C 0.548 175.492 174.900 0.073 0.000 1.166 494 G CA 0.376 45.510 45.100 0.057 0.000 0.802 494 G HN 0.535 nan 8.290 nan 0.000 0.533 495 N N -1.661 117.101 118.700 0.104 0.000 2.308 495 N HA 0.479 5.219 4.740 0.000 0.000 0.283 495 N C -2.400 173.221 175.510 0.185 0.000 1.105 495 N CA -0.932 52.192 53.050 0.124 0.000 0.840 495 N CB 2.013 40.561 38.487 0.101 0.000 1.633 495 N HN -0.071 nan 8.380 nan 0.000 0.476 496 F N 1.937 121.914 119.950 0.046 0.000 2.562 496 F HA 0.472 4.999 4.527 0.000 0.000 0.319 496 F C -1.097 174.716 175.800 0.021 0.000 1.154 496 F CA -0.382 57.642 58.000 0.040 0.000 0.931 496 F CB 1.393 40.379 39.000 -0.023 0.000 1.198 496 F HN 0.245 nan 8.300 nan 0.000 0.444 497 Q N 5.972 125.771 119.800 -0.002 0.000 2.337 497 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 497 Q C -1.585 174.444 176.000 0.048 0.000 1.043 497 Q CA -0.975 54.860 55.803 0.054 0.000 0.794 497 Q CB 3.003 31.710 28.738 -0.053 0.000 1.281 497 Q HN 0.583 nan 8.270 nan 0.000 0.446 498 L N 1.677 122.893 121.223 -0.011 0.000 2.295 498 L HA 0.532 4.872 4.340 0.000 0.000 0.285 498 L C -0.284 176.597 176.870 0.017 0.000 1.035 498 L CA -0.629 54.126 54.840 -0.142 0.000 0.806 498 L CB 1.633 43.300 42.059 -0.654 0.000 1.214 498 L HN 0.258 nan 8.230 nan 0.000 0.426 499 V N 4.229 124.275 119.914 0.220 0.000 2.376 499 V HA 0.552 4.672 4.120 0.000 0.000 0.287 499 V C -0.177 176.132 176.094 0.359 0.000 1.015 499 V CA -0.614 61.831 62.300 0.242 0.000 0.834 499 V CB 1.736 33.720 31.823 0.269 0.000 1.001 499 V HN 0.472 nan 8.190 nan 0.000 0.428 500 V N 6.919 127.019 119.914 0.310 0.000 2.769 500 V HA 0.418 4.538 4.120 0.000 0.000 0.312 500 V C -1.418 174.896 176.094 0.366 0.000 1.058 500 V CA -1.712 60.794 62.300 0.343 0.000 0.952 500 V CB 2.269 34.303 31.823 0.351 0.000 1.019 500 V HN 0.549 nan 8.190 nan 0.000 0.445 501 P HA -0.127 nan 4.420 nan 0.000 0.215 501 P C 1.593 179.049 177.300 0.260 0.000 1.157 501 P CA 1.492 64.741 63.100 0.249 0.000 0.874 501 P CB 0.185 31.933 31.700 0.080 0.000 0.790 502 S N -1.056 114.768 115.700 0.207 0.000 2.447 502 S HA -0.087 4.383 4.470 0.000 0.000 0.233 502 S C 1.797 176.492 174.600 0.158 0.000 1.006 502 S CA 1.577 59.879 58.200 0.169 0.000 0.957 502 S CB -1.193 62.102 63.200 0.158 0.000 0.773 502 S HN 0.327 nan 8.310 nan 0.000 0.507 503 T N 0.759 115.418 114.554 0.176 0.000 2.708 503 T HA -0.140 4.210 4.350 0.000 0.000 0.266 503 T C 1.336 176.050 174.700 0.024 0.000 1.037 503 T CA 1.200 63.349 62.100 0.081 0.000 1.146 503 T CB -0.453 68.446 68.868 0.051 0.000 0.865 503 T HN 0.542 nan 8.240 nan 0.000 0.435 504 W N 1.631 122.968 121.300 0.062 0.000 2.317 504 W HA -0.150 4.510 4.660 0.000 0.000 0.318 504 W C 2.869 179.374 176.519 -0.023 0.000 1.227 504 W CA 1.414 58.776 57.345 0.028 0.000 1.269 504 W CB -1.012 28.454 29.460 0.010 0.000 1.155 504 W HN 0.162 nan 8.180 nan 0.000 0.484 505 T N -0.193 114.476 114.554 0.192 0.000 2.937 505 T HA 0.019 4.369 4.350 0.000 0.000 0.260 505 T C 1.493 176.115 174.700 -0.129 0.000 1.051 505 T CA 0.775 62.875 62.100 -0.001 0.000 1.141 505 T CB -0.098 68.769 68.868 -0.001 0.000 0.879 505 T HN -0.103 nan 8.240 nan 0.000 0.459 506 L N 0.588 121.784 121.223 -0.045 0.000 2.766 506 L HA 0.355 4.695 4.340 0.000 0.000 0.242 506 L C 1.456 178.327 176.870 0.000 0.000 1.136 506 L CA 0.020 54.831 54.840 -0.048 0.000 0.933 506 L CB -1.031 41.026 42.059 -0.003 0.000 1.241 506 L HN 0.185 nan 8.230 nan 0.000 0.522 507 G N 1.824 110.624 108.800 0.001 0.000 2.716 507 G HA2 0.262 4.222 3.960 0.000 0.000 0.251 507 G HA3 0.262 4.222 3.960 0.000 0.000 0.251 507 G C -2.247 172.633 174.900 -0.034 0.000 1.224 507 G CA -0.348 44.739 45.100 -0.021 0.000 0.891 507 G HN 0.009 nan 8.290 nan 0.000 0.561 508 P HA 0.256 nan 4.420 nan 0.000 0.312 508 P C -0.155 177.120 177.300 -0.042 0.000 1.308 508 P CA -0.773 62.264 63.100 -0.104 0.000 0.743 508 P CB 0.989 32.335 31.700 -0.589 0.000 1.364 509 R N -1.074 119.428 120.500 0.004 0.000 2.784 509 R HA 0.163 4.503 4.340 0.000 0.000 0.266 509 R C 0.642 176.986 176.300 0.074 0.000 1.044 509 R CA -0.093 55.987 56.100 -0.033 0.000 1.151 509 R CB -0.385 29.782 30.300 -0.221 0.000 1.037 509 R HN 0.615 nan 8.270 nan 0.000 0.478 510 C N -0.438 118.866 119.300 0.006 0.000 2.464 510 C HA 0.319 4.779 4.460 0.000 0.000 0.398 510 C C 1.429 176.459 174.990 0.066 0.000 1.451 510 C CA -0.548 58.396 59.018 -0.122 0.000 1.986 510 C CB 0.702 28.059 27.740 -0.637 0.000 2.004 510 C HN 0.952 nan 8.230 nan 0.000 0.530 511 D N -0.590 119.837 120.400 0.045 0.000 2.378 511 D HA -0.070 4.570 4.640 0.000 0.000 0.227 511 D C 1.122 177.468 176.300 0.077 0.000 1.012 511 D CA 0.830 54.898 54.000 0.113 0.000 0.905 511 D CB -0.611 40.302 40.800 0.188 0.000 0.895 511 D HN 0.733 nan 8.370 nan 0.000 0.532 512 K N -0.050 120.358 120.400 0.013 0.000 2.372 512 K HA 0.176 4.496 4.320 0.000 0.000 0.200 512 K C -0.166 176.452 176.600 0.029 0.000 1.022 512 K CA -0.108 56.190 56.287 0.018 0.000 1.125 512 K CB -0.147 32.347 32.500 -0.010 0.000 0.855 512 K HN 0.073 nan 8.250 nan 0.000 0.524 513 N N 1.383 120.127 118.700 0.074 0.000 2.741 513 N HA -0.187 4.553 4.740 0.000 0.000 0.251 513 N C -1.146 174.345 175.510 -0.031 0.000 1.112 513 N CA 0.419 53.498 53.050 0.048 0.000 0.750 513 N CB -0.749 37.773 38.487 0.059 0.000 1.119 513 N HN 0.185 nan 8.380 nan 0.000 0.561 514 K N 1.082 121.458 120.400 -0.040 0.000 2.339 514 K HA 0.224 4.544 4.320 0.000 0.000 0.286 514 K C 0.127 176.691 176.600 -0.061 0.000 1.050 514 K CA -0.460 55.799 56.287 -0.047 0.000 0.956 514 K CB 0.784 33.261 32.500 -0.038 0.000 0.990 514 K HN 0.018 nan 8.250 nan 0.000 0.475 515 L N 2.569 123.751 121.223 -0.069 0.000 2.485 515 L HA -0.044 4.296 4.340 0.000 0.000 0.275 515 L C 0.912 177.750 176.870 -0.053 0.000 1.207 515 L CA 0.579 55.370 54.840 -0.082 0.000 0.855 515 L CB 0.495 42.494 42.059 -0.100 0.000 1.114 515 L HN 0.735 nan 8.230 nan 0.000 0.485 516 S N 3.084 118.754 115.700 -0.050 0.000 2.608 516 S HA 0.296 4.766 4.470 0.000 0.000 0.261 516 S C -1.794 172.763 174.600 -0.071 0.000 1.314 516 S CA -0.931 57.243 58.200 -0.043 0.000 0.992 516 S CB 0.459 63.634 63.200 -0.041 0.000 0.935 516 S HN 0.508 nan 8.310 nan 0.000 0.564 517 P HA -0.111 nan 4.420 nan 0.000 0.215 517 P C 1.716 178.881 177.300 -0.225 0.000 1.157 517 P CA 0.764 63.795 63.100 -0.116 0.000 0.874 517 P CB -0.130 31.495 31.700 -0.126 0.000 0.790 518 V N -0.065 119.579 119.914 -0.450 0.000 2.427 518 V HA -0.254 3.866 4.120 0.000 0.000 0.248 518 V C 2.051 178.074 176.094 -0.118 0.000 1.051 518 V CA 1.999 64.010 62.300 -0.482 0.000 1.048 518 V CB -0.869 30.662 31.823 -0.486 0.000 0.666 518 V HN 0.091 nan 8.190 nan 0.000 0.456 519 E N 0.194 120.333 120.200 -0.101 0.000 2.047 519 E HA -0.153 4.197 4.350 0.000 0.000 0.191 519 E C 2.304 178.872 176.600 -0.053 0.000 0.987 519 E CA 1.345 57.696 56.400 -0.081 0.000 0.799 519 E CB -0.415 29.214 29.700 -0.118 0.000 0.752 519 E HN 0.678 nan 8.360 nan 0.000 0.449 520 A N 1.396 124.193 122.820 -0.038 0.000 1.933 520 A HA -0.200 4.120 4.320 0.000 0.000 0.218 520 A C 2.305 179.925 177.584 0.059 0.000 1.175 520 A CA 1.886 53.921 52.037 -0.003 0.000 0.628 520 A CB -0.657 18.343 19.000 0.000 0.000 0.814 520 A HN 0.328 nan 8.150 nan 0.000 0.444 521 S N -0.381 115.392 115.700 0.123 0.000 2.447 521 S HA 0.004 4.474 4.470 0.000 0.000 0.233 521 S C 1.696 176.415 174.600 0.199 0.000 1.006 521 S CA 1.202 59.538 58.200 0.227 0.000 0.957 521 S CB -0.535 62.938 63.200 0.454 0.000 0.773 521 S HN 0.445 nan 8.310 nan 0.000 0.507 522 L N 0.852 122.158 121.223 0.137 0.000 2.313 522 L HA 0.192 4.532 4.340 0.000 0.000 0.214 522 L C 0.308 177.215 176.870 0.062 0.000 1.119 522 L CA 0.020 54.924 54.840 0.107 0.000 0.809 522 L CB -0.250 41.853 42.059 0.074 0.000 0.933 522 L HN 0.300 nan 8.230 nan 0.000 0.449 523 I N 0.912 121.509 120.570 0.045 0.000 2.598 523 I HA 0.062 4.232 4.170 0.000 0.000 0.284 523 I C 1.440 177.584 176.117 0.045 0.000 1.140 523 I CA 1.015 62.330 61.300 0.025 0.000 1.420 523 I CB -0.171 37.833 38.000 0.008 0.000 1.387 523 I HN 0.355 nan 8.210 nan 0.000 0.553 524 G N 4.563 113.378 108.800 0.026 0.000 2.194 524 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 524 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 524 G C 0.463 175.343 174.900 -0.035 0.000 0.987 524 G CA 0.008 45.129 45.100 0.036 0.000 0.635 524 G HN 0.576 nan 8.290 nan 0.000 0.520 525 T N 4.486 118.995 114.554 -0.075 0.000 2.853 525 T HA 0.463 4.813 4.350 0.000 0.000 0.298 525 T C -1.789 172.763 174.700 -0.247 0.000 0.978 525 T CA 0.061 62.014 62.100 -0.244 0.000 1.152 525 T CB 1.773 70.591 68.868 -0.084 0.000 0.914 525 T HN 0.327 nan 8.240 nan 0.000 0.539 526 P HA 0.338 nan 4.420 nan 0.000 0.278 526 P C -1.079 176.160 177.300 -0.102 0.000 1.238 526 P CA -0.481 62.489 63.100 -0.217 0.000 0.794 526 P CB 0.882 32.422 31.700 -0.266 0.000 0.955 527 V N 2.631 122.538 119.914 -0.012 0.000 2.380 527 V HA 0.302 4.422 4.120 0.000 0.000 0.286 527 V C 1.307 177.430 176.094 0.048 0.000 1.015 527 V CA -0.282 62.035 62.300 0.030 0.000 0.834 527 V CB 0.794 32.634 31.823 0.029 0.000 1.009 527 V HN 0.682 nan 8.190 nan 0.000 0.428 528 A N 3.124 125.993 122.820 0.081 0.000 1.929 528 A HA 0.023 4.343 4.320 0.000 0.000 0.216 528 A C 0.926 178.510 177.584 -0.001 0.000 1.176 528 A CA 1.439 53.517 52.037 0.069 0.000 0.628 528 A CB -0.002 19.073 19.000 0.126 0.000 0.816 528 A HN 0.727 nan 8.150 nan 0.000 0.444 529 D N -1.997 118.382 120.400 -0.035 0.000 2.386 529 D HA 0.553 5.193 4.640 0.000 0.000 0.247 529 D C 0.569 176.774 176.300 -0.158 0.000 1.336 529 D CA 0.226 54.153 54.000 -0.121 0.000 0.976 529 D CB 1.256 41.919 40.800 -0.228 0.000 1.257 529 D HN 0.056 nan 8.370 nan 0.000 0.570 530 A N 3.993 126.664 122.820 -0.248 0.000 2.070 530 A HA -0.154 4.166 4.320 0.000 0.000 0.220 530 A C 1.774 179.165 177.584 -0.321 0.000 1.159 530 A CA 1.211 53.011 52.037 -0.395 0.000 0.656 530 A CB -0.135 18.285 19.000 -0.966 0.000 0.800 530 A HN 0.554 nan 8.150 nan 0.000 0.453 531 K N -0.914 119.330 120.400 -0.260 0.000 2.365 531 K HA 0.021 4.341 4.320 0.000 0.000 0.199 531 K C 0.355 176.785 176.600 -0.283 0.000 1.045 531 K CA 0.740 56.903 56.287 -0.206 0.000 0.962 531 K CB 0.093 32.508 32.500 -0.141 0.000 0.759 531 K HN 0.312 nan 8.250 nan 0.000 0.469 532 R N 0.985 121.250 120.500 -0.391 0.000 2.653 532 R HA 0.125 4.465 4.340 0.000 0.000 0.269 532 R C -2.606 173.291 176.300 -0.672 0.000 1.603 532 R CA -1.080 54.497 56.100 -0.872 0.000 1.671 532 R CB 1.156 31.226 30.300 -0.382 0.000 1.300 532 R HN -0.046 nan 8.270 nan 0.000 0.668 533 P HA -0.002 nan 4.420 nan 0.000 0.220 533 P C 0.949 178.244 177.300 -0.008 0.000 1.806 533 P CA 0.087 63.101 63.100 -0.142 0.000 0.976 533 P CB 0.707 32.363 31.700 -0.073 0.000 1.952 534 V N 2.106 122.015 119.914 -0.008 0.000 2.594 534 V HA -0.259 3.861 4.120 0.000 0.000 0.253 534 V C 1.977 178.028 176.094 -0.072 0.000 1.069 534 V CA 2.116 64.448 62.300 0.053 0.000 1.082 534 V CB -0.620 31.157 31.823 -0.076 0.000 0.680 534 V HN 0.178 nan 8.190 nan 0.000 0.469 535 E N 0.243 120.455 120.200 0.020 0.000 2.110 535 E HA -0.171 4.179 4.350 0.000 0.000 0.193 535 E C 1.961 178.662 176.600 0.168 0.000 0.988 535 E CA 1.853 58.365 56.400 0.187 0.000 0.804 535 E CB -0.303 29.571 29.700 0.290 0.000 0.745 535 E HN 0.677 nan 8.360 nan 0.000 0.458 536 I N 0.510 121.132 120.570 0.088 0.000 2.226 536 I HA -0.273 3.897 4.170 0.000 0.000 0.245 536 I C 2.112 178.233 176.117 0.007 0.000 1.100 536 I CA 0.982 62.325 61.300 0.072 0.000 1.374 536 I CB -0.264 37.770 38.000 0.056 0.000 1.057 536 I HN 0.108 nan 8.210 nan 0.000 0.413 537 L N 0.161 121.348 121.223 -0.060 0.000 2.042 537 L HA -0.217 4.123 4.340 0.000 0.000 0.210 537 L C 2.786 179.528 176.870 -0.214 0.000 1.076 537 L CA 1.431 56.121 54.840 -0.250 0.000 0.749 537 L CB -0.656 41.299 42.059 -0.172 0.000 0.893 537 L HN 0.199 nan 8.230 nan 0.000 0.432 538 R N -0.667 119.707 120.500 -0.209 0.000 2.083 538 R HA -0.145 4.195 4.340 0.000 0.000 0.237 538 R C 2.330 178.657 176.300 0.045 0.000 1.137 538 R CA 1.995 57.928 56.100 -0.278 0.000 0.951 538 R CB -0.658 29.049 30.300 -0.989 0.000 0.851 538 R HN 0.314 nan 8.270 nan 0.000 0.434 539 T N 0.529 115.166 114.554 0.138 0.000 2.770 539 T HA -0.071 4.279 4.350 0.000 0.000 0.263 539 T C 1.996 176.847 174.700 0.252 0.000 1.039 539 T CA 1.221 63.474 62.100 0.255 0.000 1.142 539 T CB -0.107 68.971 68.868 0.351 0.000 0.868 539 T HN -0.021 nan 8.240 nan 0.000 0.435 540 V N 1.119 121.142 119.914 0.181 0.000 2.287 540 V HA -0.225 3.895 4.120 0.000 0.000 0.248 540 V C 2.142 178.362 176.094 0.210 0.000 1.053 540 V CA 1.827 64.251 62.300 0.207 0.000 1.027 540 V CB -0.729 31.106 31.823 0.020 0.000 0.646 540 V HN 0.661 nan 8.190 nan 0.000 0.447 541 H N 0.191 119.300 119.070 0.066 0.000 2.457 541 H HA -0.110 4.446 4.556 0.000 0.000 0.294 541 H C 2.453 177.632 175.328 -0.247 0.000 1.064 541 H CA 1.133 57.133 56.048 -0.081 0.000 1.330 541 H CB 0.043 29.672 29.762 -0.221 0.000 1.395 541 H HN 0.601 nan 8.280 nan 0.000 0.541 542 S N 0.402 116.056 115.700 -0.077 0.000 2.419 542 S HA -0.164 4.307 4.470 0.000 0.000 0.233 542 S C 1.527 176.018 174.600 -0.181 0.000 1.016 542 S CA 0.899 59.036 58.200 -0.105 0.000 0.974 542 S CB -0.494 62.695 63.200 -0.017 0.000 0.786 542 S HN 0.273 nan 8.310 nan 0.000 0.492 543 F N 1.861 121.828 119.950 0.027 0.000 2.780 543 F HA 0.237 4.764 4.527 0.000 0.000 0.299 543 F C 0.908 176.675 175.800 -0.054 0.000 1.146 543 F CA 0.196 58.202 58.000 0.011 0.000 1.428 543 F CB -0.547 38.484 39.000 0.053 0.000 1.115 543 F HN 0.148 nan 8.300 nan 0.000 0.583 544 D N 0.298 120.717 120.400 0.033 0.000 2.828 544 D HA -0.149 4.491 4.640 0.000 0.000 0.241 544 D C -2.599 173.750 176.300 0.082 0.000 1.142 544 D CA -0.151 53.783 54.000 -0.109 0.000 0.755 544 D CB -0.487 40.022 40.800 -0.485 0.000 1.014 544 D HN 0.091 nan 8.370 nan 0.000 0.420 545 P HA 0.170 nan 4.420 nan 0.000 0.269 545 P C -0.240 177.144 177.300 0.140 0.000 1.209 545 P CA -0.552 62.641 63.100 0.156 0.000 0.776 545 P CB 1.173 32.973 31.700 0.166 0.000 0.876 546 C N 5.204 124.584 119.300 0.134 0.000 2.789 546 C HA 0.311 4.771 4.460 0.000 0.000 0.324 546 C C 1.263 176.338 174.990 0.141 0.000 1.042 546 C CA -0.467 58.630 59.018 0.132 0.000 1.396 546 C CB -1.071 26.753 27.740 0.140 0.000 1.870 546 C HN 0.459 nan 8.230 nan 0.000 0.470 547 I N 3.539 124.184 120.570 0.124 0.000 2.584 547 I HA 0.041 4.211 4.170 0.000 0.000 0.255 547 I C 2.527 178.729 176.117 0.143 0.000 1.145 547 I CA 1.509 62.894 61.300 0.142 0.000 1.462 547 I CB -1.564 36.526 38.000 0.150 0.000 1.102 547 I HN 0.752 nan 8.210 nan 0.000 0.433 548 A N 0.500 123.389 122.820 0.116 0.000 1.902 548 A HA -0.223 4.097 4.320 0.000 0.000 0.217 548 A C 2.619 180.288 177.584 0.141 0.000 1.181 548 A CA 1.867 53.965 52.037 0.103 0.000 0.623 548 A CB -1.199 17.849 19.000 0.079 0.000 0.818 548 A HN 0.465 nan 8.150 nan 0.000 0.443 549 C N -1.139 118.270 119.300 0.182 0.000 2.413 549 C HA -0.051 4.409 4.460 0.000 0.000 0.277 549 C C 3.035 178.232 174.990 0.345 0.000 1.228 549 C CA 0.992 60.169 59.018 0.265 0.000 1.731 549 C CB -1.579 26.335 27.740 0.289 0.000 2.042 549 C HN 0.708 nan 8.230 nan 0.000 0.468 550 G N -0.697 108.256 108.800 0.254 0.000 2.408 550 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 550 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 550 G C 1.562 176.563 174.900 0.168 0.000 1.150 550 G CA 1.425 46.667 45.100 0.237 0.000 0.776 550 G HN 0.443 nan 8.290 nan 0.000 0.542 551 V N 1.244 121.205 119.914 0.079 0.000 2.672 551 V HA 0.130 4.250 4.120 0.000 0.000 0.242 551 V C 1.137 176.880 176.094 -0.584 0.000 1.059 551 V CA 0.676 62.911 62.300 -0.108 0.000 1.081 551 V CB -0.685 31.221 31.823 0.139 0.000 0.752 551 V HN 0.758 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.078 119.070 0.014 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.988 56.048 -0.100 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