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 1wuj_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 TVHSFDPXIA 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 0.000 174.629 174.600 0.049 0.000 1.055 19 S CA 0.000 58.221 58.200 0.035 0.000 1.107 19 S CB 0.000 63.217 63.200 0.028 0.000 0.593 20 S N 1.967 117.702 115.700 0.058 0.000 2.776 20 S HA 0.528 4.998 4.470 0.000 0.000 0.284 20 S C -0.844 173.810 174.600 0.090 0.000 1.160 20 S CA -0.668 57.579 58.200 0.077 0.000 1.051 20 S CB 0.800 64.029 63.200 0.048 0.000 1.037 20 S HN 0.553 nan 8.310 nan 0.000 0.485 21 Y N 3.279 123.575 120.300 -0.006 0.000 2.610 21 Y HA 0.475 5.025 4.550 0.000 0.000 0.332 21 Y C -0.116 175.780 175.900 -0.006 0.000 1.201 21 Y CA 0.655 58.751 58.100 -0.007 0.000 1.465 21 Y CB 0.635 39.090 38.460 -0.008 0.000 1.283 21 Y HN 0.786 nan 8.280 nan 0.000 0.563 22 S N 3.556 118.776 115.700 -0.801 0.000 2.500 22 S HA 0.863 5.333 4.470 0.000 0.000 0.301 22 S C -0.260 173.718 174.600 -1.038 0.000 1.092 22 S CA -0.099 57.701 58.200 -0.667 0.000 1.030 22 S CB 1.445 64.457 63.200 -0.313 0.000 1.031 22 S HN 1.290 nan 8.310 nan 0.000 0.483 23 G N 2.882 111.323 108.800 -0.598 0.000 2.359 23 G HA2 0.189 4.149 3.960 0.000 0.000 0.303 23 G HA3 0.189 4.149 3.960 0.000 0.000 0.303 23 G C -3.629 171.303 174.900 0.055 0.000 1.293 23 G CA -0.920 44.008 45.100 -0.287 0.000 0.964 23 G HN 0.479 nan 8.290 nan 0.000 0.531 24 P HA 0.656 nan 4.420 nan 0.000 0.276 24 P C -0.533 176.908 177.300 0.236 0.000 1.244 24 P CA -0.263 62.937 63.100 0.168 0.000 0.801 24 P CB 1.282 33.041 31.700 0.097 0.000 1.006 25 I N 0.652 121.314 120.570 0.153 0.000 2.533 25 I HA 0.344 4.514 4.170 0.000 0.000 0.290 25 I C -0.502 175.663 176.117 0.081 0.000 1.056 25 I CA -1.166 60.185 61.300 0.085 0.000 1.057 25 I CB 2.525 40.549 38.000 0.041 0.000 1.240 25 I HN -0.026 nan 8.210 nan 0.000 0.423 26 V N 6.364 126.320 119.914 0.070 0.000 2.555 26 V HA 0.456 4.576 4.120 0.000 0.000 0.302 26 V C -0.337 175.807 176.094 0.083 0.000 1.038 26 V CA -0.686 61.663 62.300 0.083 0.000 0.887 26 V CB 2.318 34.191 31.823 0.083 0.000 0.991 26 V HN 0.417 nan 8.190 nan 0.000 0.434 27 V N 3.593 123.564 119.914 0.095 0.000 2.325 27 V HA 0.574 4.694 4.120 0.000 0.000 0.280 27 V C -0.906 175.254 176.094 0.110 0.000 1.016 27 V CA -0.260 62.103 62.300 0.105 0.000 0.818 27 V CB 1.398 33.284 31.823 0.105 0.000 1.019 27 V HN 0.933 nan 8.190 nan 0.000 0.434 28 D N 5.465 125.931 120.400 0.110 0.000 2.365 28 D HA 0.409 5.049 4.640 0.000 0.000 0.235 28 D C -2.397 173.968 176.300 0.108 0.000 1.368 28 D CA -0.628 53.443 54.000 0.118 0.000 1.001 28 D CB 2.419 43.291 40.800 0.120 0.000 1.364 28 D HN 0.412 nan 8.370 nan 0.000 0.577 29 P HA 0.314 nan 4.420 nan 0.000 0.282 29 P C -0.360 177.009 177.300 0.114 0.000 1.249 29 P CA -0.577 62.602 63.100 0.132 0.000 0.806 29 P CB 1.250 33.033 31.700 0.138 0.000 0.984 30 V N 3.260 123.245 119.914 0.119 0.000 2.415 30 V HA 0.106 4.226 4.120 0.000 0.000 0.267 30 V C 1.323 177.492 176.094 0.125 0.000 1.042 30 V CA 0.096 62.457 62.300 0.103 0.000 1.000 30 V CB -0.064 31.810 31.823 0.086 0.000 1.015 30 V HN 0.866 nan 8.190 nan 0.000 0.478 31 T N 2.480 117.110 114.554 0.126 0.000 2.862 31 T HA 0.528 4.878 4.350 0.000 0.000 0.276 31 T C 0.547 175.371 174.700 0.208 0.000 0.974 31 T CA -0.787 61.384 62.100 0.118 0.000 0.966 31 T CB 0.542 69.443 68.868 0.054 0.000 1.072 31 T HN 0.610 nan 8.240 nan 0.000 0.538 32 R N -0.100 120.455 120.500 0.092 0.000 3.422 32 R HA -0.137 4.203 4.340 0.000 0.000 0.267 32 R C -0.107 176.206 176.300 0.022 0.000 1.074 32 R CA 0.835 56.928 56.100 -0.012 0.000 0.718 32 R CB -2.179 28.002 30.300 -0.197 0.000 1.157 32 R HN 0.793 nan 8.270 nan 0.000 0.440 33 I N -4.682 115.960 120.570 0.119 0.000 3.264 33 I HA 0.546 4.716 4.170 0.000 0.000 0.315 33 I C -0.115 176.050 176.117 0.079 0.000 1.154 33 I CA -1.251 60.135 61.300 0.144 0.000 0.962 33 I CB 1.950 40.062 38.000 0.187 0.000 1.265 33 I HN -0.214 nan 8.210 nan 0.000 0.463 34 E N 1.840 122.090 120.200 0.083 0.000 2.313 34 E HA 0.552 4.902 4.350 0.000 0.000 0.276 34 E C 0.168 176.768 176.600 -0.000 0.000 1.031 34 E CA 1.077 57.500 56.400 0.039 0.000 0.857 34 E CB 1.148 30.889 29.700 0.069 0.000 1.040 34 E HN 1.036 nan 8.360 nan 0.000 0.408 35 G N 3.916 112.642 108.800 -0.124 0.000 2.660 35 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 35 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 35 G C -1.051 173.661 174.900 -0.313 0.000 1.345 35 G CA -0.282 44.671 45.100 -0.244 0.000 0.877 35 G HN 0.749 nan 8.290 nan 0.000 0.549 36 H N -0.706 118.437 119.070 0.123 0.000 2.691 36 H HA 0.605 5.161 4.556 0.000 0.000 0.281 36 H C -0.067 175.356 175.328 0.158 0.000 1.121 36 H CA -0.514 55.613 56.048 0.132 0.000 1.254 36 H CB 1.407 31.246 29.762 0.129 0.000 1.390 36 H HN 0.554 nan 8.280 nan 0.000 0.491 37 L N 2.745 124.106 121.223 0.229 0.000 2.365 37 L HA 0.490 4.830 4.340 0.000 0.000 0.273 37 L C -0.752 176.228 176.870 0.183 0.000 1.000 37 L CA -0.734 54.224 54.840 0.197 0.000 0.819 37 L CB 1.609 43.760 42.059 0.153 0.000 1.284 37 L HN 0.547 nan 8.230 nan 0.000 0.418 38 R N 5.722 126.332 120.500 0.183 0.000 2.393 38 R HA 0.582 4.922 4.340 0.000 0.000 0.315 38 R C -1.592 174.797 176.300 0.149 0.000 0.952 38 R CA -0.654 55.544 56.100 0.164 0.000 0.842 38 R CB 0.945 31.352 30.300 0.179 0.000 1.163 38 R HN 0.615 nan 8.270 nan 0.000 0.450 39 I N 4.148 124.794 120.570 0.127 0.000 2.354 39 I HA 0.278 4.448 4.170 0.000 0.000 0.292 39 I C -0.246 175.944 176.117 0.122 0.000 0.989 39 I CA -0.493 60.877 61.300 0.118 0.000 1.188 39 I CB 1.822 39.877 38.000 0.091 0.000 1.342 39 I HN 0.698 nan 8.210 nan 0.000 0.457 40 E N 5.812 126.100 120.200 0.147 0.000 2.187 40 E HA 0.589 4.939 4.350 0.000 0.000 0.268 40 E C -0.864 175.836 176.600 0.168 0.000 0.896 40 E CA -0.680 55.815 56.400 0.159 0.000 0.766 40 E CB 2.855 32.661 29.700 0.178 0.000 1.142 40 E HN 0.440 nan 8.360 nan 0.000 0.408 41 V N -0.542 119.448 119.914 0.128 0.000 3.040 41 V HA 0.535 4.655 4.120 0.000 0.000 0.312 41 V C -0.637 175.519 176.094 0.103 0.000 1.115 41 V CA -1.040 61.320 62.300 0.100 0.000 0.998 41 V CB 2.030 33.896 31.823 0.071 0.000 1.042 41 V HN 0.600 nan 8.190 nan 0.000 0.433 42 E N 1.550 121.796 120.200 0.076 0.000 2.156 42 E HA 0.651 5.001 4.350 0.000 0.000 0.279 42 E C -1.209 175.418 176.600 0.046 0.000 0.965 42 E CA -0.654 55.779 56.400 0.056 0.000 0.789 42 E CB 2.197 31.915 29.700 0.030 0.000 1.098 42 E HN 0.652 nan 8.360 nan 0.000 0.397 43 V N 2.814 122.762 119.914 0.057 0.000 2.513 43 V HA 0.326 4.446 4.120 0.000 0.000 0.299 43 V C -0.274 175.798 176.094 -0.037 0.000 1.035 43 V CA -0.703 61.631 62.300 0.056 0.000 0.889 43 V CB 1.661 33.608 31.823 0.206 0.000 0.988 43 V HN 0.688 nan 8.190 nan 0.000 0.440 44 E N 3.381 123.566 120.200 -0.026 0.000 2.216 44 E HA 0.384 4.734 4.350 0.000 0.000 0.260 44 E C 0.037 176.617 176.600 -0.034 0.000 0.880 44 E CA -0.488 55.881 56.400 -0.052 0.000 0.765 44 E CB 0.710 30.387 29.700 -0.038 0.000 1.174 44 E HN 0.765 nan 8.360 nan 0.000 0.417 45 N N 3.538 122.209 118.700 -0.048 0.000 2.725 45 N HA -0.278 4.462 4.740 0.000 0.000 0.251 45 N C 0.514 176.032 175.510 0.013 0.000 1.031 45 N CA 0.789 53.828 53.050 -0.018 0.000 0.720 45 N CB -0.712 37.767 38.487 -0.014 0.000 0.930 45 N HN 0.925 nan 8.380 nan 0.000 0.543 46 G N -0.922 107.904 108.800 0.044 0.000 2.162 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 46 G C -0.119 174.803 174.900 0.037 0.000 0.976 46 G CA 0.918 46.059 45.100 0.069 0.000 0.655 46 G HN 0.483 nan 8.290 nan 0.000 0.533 47 K N -0.179 120.234 120.400 0.022 0.000 2.422 47 K HA 0.574 4.894 4.320 0.000 0.000 0.251 47 K C 0.017 176.621 176.600 0.007 0.000 0.933 47 K CA -1.000 55.285 56.287 -0.004 0.000 0.798 47 K CB 2.997 35.489 32.500 -0.014 0.000 1.238 47 K HN 0.014 nan 8.250 nan 0.000 0.428 48 V N 3.648 123.562 119.914 0.000 0.000 2.529 48 V HA -0.040 4.080 4.120 0.000 0.000 0.292 48 V C 1.246 177.338 176.094 -0.003 0.000 1.028 48 V CA 0.590 62.896 62.300 0.010 0.000 1.074 48 V CB 0.394 32.224 31.823 0.012 0.000 0.958 48 V HN 0.843 nan 8.190 nan 0.000 0.481 49 K N 3.547 123.943 120.400 -0.008 0.000 2.380 49 K HA 0.283 4.603 4.320 0.000 0.000 0.198 49 K C 0.474 177.049 176.600 -0.042 0.000 1.070 49 K CA -0.082 56.192 56.287 -0.021 0.000 1.040 49 K CB 0.643 33.131 32.500 -0.020 0.000 0.903 49 K HN 0.646 nan 8.250 nan 0.000 0.549 50 N N -0.409 118.261 118.700 -0.051 0.000 2.598 50 N HA 0.482 5.222 4.740 0.000 0.000 0.263 50 N C -2.164 173.260 175.510 -0.143 0.000 1.254 50 N CA -0.656 52.323 53.050 -0.117 0.000 0.863 50 N CB 2.225 40.645 38.487 -0.112 0.000 1.586 50 N HN 0.189 nan 8.380 nan 0.000 0.491 51 A N 1.551 124.181 122.820 -0.318 0.000 2.574 51 A HA 0.665 4.985 4.320 0.000 0.000 0.297 51 A C -2.264 174.966 177.584 -0.590 0.000 1.062 51 A CA -0.351 51.533 52.037 -0.255 0.000 0.686 51 A CB 1.058 19.988 19.000 -0.118 0.000 1.285 51 A HN 0.590 nan 8.150 nan 0.000 0.403 52 Y N 0.226 120.454 120.300 -0.119 0.000 2.406 52 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 52 Y C 0.523 176.404 175.900 -0.032 0.000 0.975 52 Y CA -0.479 57.488 58.100 -0.222 0.000 1.056 52 Y CB 2.671 40.852 38.460 -0.465 0.000 1.210 52 Y HN 0.579 nan 8.280 nan 0.000 0.448 53 S N 2.476 118.320 115.700 0.239 0.000 2.474 53 S HA 0.390 4.860 4.470 0.000 0.000 0.320 53 S C -0.670 174.102 174.600 0.288 0.000 1.067 53 S CA -0.381 57.946 58.200 0.213 0.000 1.127 53 S CB 0.202 63.475 63.200 0.121 0.000 0.971 53 S HN 0.576 nan 8.310 nan 0.000 0.472 54 S N 4.205 120.044 115.700 0.233 0.000 2.498 54 S HA 0.514 4.985 4.470 0.000 0.000 0.324 54 S C -0.485 174.231 174.600 0.194 0.000 1.071 54 S CA -0.554 57.759 58.200 0.189 0.000 1.113 54 S CB 0.534 63.849 63.200 0.190 0.000 0.976 54 S HN 0.620 nan 8.310 nan 0.000 0.462 55 S N 3.439 119.255 115.700 0.193 0.000 2.422 55 S HA 0.325 4.795 4.470 0.000 0.000 0.298 55 S C 1.021 175.921 174.600 0.501 0.000 1.118 55 S CA -0.597 57.780 58.200 0.295 0.000 1.083 55 S CB 1.124 64.482 63.200 0.264 0.000 0.971 55 S HN 0.877 nan 8.310 nan 0.000 0.478 56 T N 0.411 115.265 114.554 0.499 0.000 3.182 56 T HA 0.377 4.727 4.350 0.000 0.000 0.277 56 T C -0.137 174.834 174.700 0.452 0.000 1.013 56 T CA -0.293 62.154 62.100 0.579 0.000 0.900 56 T CB -0.327 68.768 68.868 0.378 0.000 1.098 56 T HN 0.341 nan 8.240 nan 0.000 0.543 57 L N 1.229 122.676 121.223 0.373 0.000 2.385 57 L HA 0.834 5.174 4.340 0.000 0.000 0.273 57 L C -1.679 175.180 176.870 -0.018 0.000 0.990 57 L CA -1.374 53.534 54.840 0.114 0.000 0.821 57 L CB 1.938 44.094 42.059 0.162 0.000 1.279 57 L HN 0.248 nan 8.230 nan 0.000 0.412 58 F N 4.464 124.062 119.950 -0.586 0.000 2.520 58 F HA 0.618 5.145 4.527 0.000 0.000 0.322 58 F C 0.535 176.108 175.800 -0.378 0.000 1.103 58 F CA -0.322 57.299 58.000 -0.632 0.000 0.926 58 F CB 1.831 39.974 39.000 -1.429 0.000 1.154 58 F HN 0.627 nan 8.300 nan 0.000 0.453 59 R N 2.414 122.344 120.500 -0.949 0.000 2.276 59 R HA 0.303 4.643 4.340 0.000 0.000 0.195 59 R C 0.591 176.330 176.300 -0.936 0.000 0.908 59 R CA 0.324 56.009 56.100 -0.692 0.000 1.083 59 R CB 0.567 30.660 30.300 -0.345 0.000 1.182 59 R HN 0.962 nan 8.270 nan 0.000 0.608 60 G N 1.847 109.822 108.800 -1.375 0.000 2.248 60 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 60 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 60 G C 0.543 175.295 174.900 -0.246 0.000 1.085 60 G CA 0.007 44.634 45.100 -0.787 0.000 0.845 60 G HN 0.156 nan 8.290 nan 0.000 0.494 61 L N -0.825 120.291 121.223 -0.179 0.000 2.127 61 L HA -0.088 4.252 4.340 0.000 0.000 0.211 61 L C 2.731 179.567 176.870 -0.057 0.000 1.089 61 L CA 2.071 56.863 54.840 -0.079 0.000 0.757 61 L CB -0.387 41.640 42.059 -0.054 0.000 0.899 61 L HN 0.489 nan 8.230 nan 0.000 0.434 62 E N 0.442 120.657 120.200 0.025 0.000 2.110 62 E HA -0.189 4.161 4.350 0.000 0.000 0.193 62 E C 2.249 178.873 176.600 0.040 0.000 0.988 62 E CA 1.105 57.546 56.400 0.068 0.000 0.804 62 E CB -0.069 29.721 29.700 0.150 0.000 0.745 62 E HN 0.491 nan 8.360 nan 0.000 0.458 63 I N 0.756 121.357 120.570 0.051 0.000 2.202 63 I HA -0.247 3.923 4.170 0.000 0.000 0.242 63 I C 2.275 178.384 176.117 -0.013 0.000 1.091 63 I CA 1.007 62.337 61.300 0.050 0.000 1.368 63 I CB -0.223 37.838 38.000 0.103 0.000 1.058 63 I HN 0.091 nan 8.210 nan 0.000 0.410 64 I N 0.593 121.132 120.570 -0.051 0.000 2.361 64 I HA -0.286 3.884 4.170 0.000 0.000 0.251 64 I C 2.328 178.301 176.117 -0.240 0.000 1.133 64 I CA 1.429 62.668 61.300 -0.103 0.000 1.413 64 I CB -0.216 37.749 38.000 -0.059 0.000 1.073 64 I HN 0.222 nan 8.210 nan 0.000 0.424 65 L N 0.395 121.448 121.223 -0.283 0.000 2.291 65 L HA -0.101 4.239 4.340 0.000 0.000 0.214 65 L C 1.323 178.065 176.870 -0.213 0.000 1.120 65 L CA 0.410 55.011 54.840 -0.398 0.000 0.799 65 L CB -0.373 41.449 42.059 -0.396 0.000 0.925 65 L HN 0.110 nan 8.230 nan 0.000 0.446 66 K N 0.330 120.671 120.400 -0.098 0.000 2.484 66 K HA 0.135 4.455 4.320 0.000 0.000 0.280 66 K C 1.117 177.689 176.600 -0.046 0.000 1.013 66 K CA 0.948 57.215 56.287 -0.033 0.000 1.029 66 K CB 0.321 32.822 32.500 0.002 0.000 0.902 66 K HN 0.197 nan 8.250 nan 0.000 0.481 67 G N 3.173 111.961 108.800 -0.020 0.000 2.199 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 67 G C 0.099 174.985 174.900 -0.023 0.000 0.982 67 G CA 0.204 45.296 45.100 -0.014 0.000 0.632 67 G HN 0.629 nan 8.290 nan 0.000 0.529 68 R N 0.437 120.899 120.500 -0.063 0.000 2.583 68 R HA 0.417 4.757 4.340 0.000 0.000 0.268 68 R C -0.191 176.099 176.300 -0.015 0.000 1.101 68 R CA -0.493 55.565 56.100 -0.069 0.000 1.180 68 R CB 0.343 30.523 30.300 -0.200 0.000 1.128 68 R HN 0.191 nan 8.270 nan 0.000 0.568 69 D N 1.240 121.651 120.400 0.019 0.000 2.417 69 D HA 0.018 4.658 4.640 0.000 0.000 0.250 69 D C -1.654 174.684 176.300 0.064 0.000 1.166 69 D CA -1.837 52.201 54.000 0.064 0.000 0.881 69 D CB 1.204 42.059 40.800 0.092 0.000 1.164 69 D HN 0.129 nan 8.370 nan 0.000 0.467 70 P HA -0.108 nan 4.420 nan 0.000 0.218 70 P C 1.050 178.397 177.300 0.077 0.000 1.146 70 P CA 1.098 64.253 63.100 0.092 0.000 0.813 70 P CB 0.201 31.974 31.700 0.121 0.000 0.778 71 R N -0.712 119.863 120.500 0.125 0.000 2.193 71 R HA -0.093 4.247 4.340 0.000 0.000 0.229 71 R C 1.201 177.589 176.300 0.146 0.000 1.110 71 R CA 1.075 57.255 56.100 0.134 0.000 0.988 71 R CB -0.566 29.873 30.300 0.231 0.000 0.871 71 R HN 0.239 nan 8.270 nan 0.000 0.458 72 D N 0.281 120.774 120.400 0.156 0.000 2.347 72 D HA 0.033 4.673 4.640 0.000 0.000 0.213 72 D C 1.637 178.059 176.300 0.204 0.000 0.985 72 D CA 0.631 54.790 54.000 0.265 0.000 0.879 72 D CB 0.073 41.042 40.800 0.281 0.000 0.919 72 D HN 0.182 nan 8.370 nan 0.000 0.526 73 A N 1.501 124.305 122.820 -0.026 0.000 1.883 73 A HA -0.289 4.031 4.320 0.000 0.000 0.217 73 A C 2.155 179.646 177.584 -0.155 0.000 1.186 73 A CA 2.067 53.959 52.037 -0.242 0.000 0.624 73 A CB -0.798 17.896 19.000 -0.510 0.000 0.822 73 A HN 0.396 nan 8.150 nan 0.000 0.444 74 Q N -0.984 118.713 119.800 -0.171 0.000 2.181 74 Q HA -0.254 4.087 4.340 0.000 0.000 0.205 74 Q C 1.651 177.496 176.000 -0.258 0.000 0.980 74 Q CA 2.080 57.746 55.803 -0.227 0.000 0.862 74 Q CB -0.769 27.762 28.738 -0.344 0.000 0.905 74 Q HN 0.829 nan 8.270 nan 0.000 0.429 75 H N -0.668 118.413 119.070 0.017 0.000 2.395 75 H HA 0.003 4.559 4.556 0.000 0.000 0.299 75 H C 1.258 176.514 175.328 -0.120 0.000 1.070 75 H CA 1.524 57.538 56.048 -0.057 0.000 1.356 75 H CB -0.038 29.681 29.762 -0.071 0.000 1.401 75 H HN 0.200 nan 8.280 nan 0.000 0.524 76 F N 0.471 120.387 119.950 -0.057 0.000 2.113 76 F HA -0.181 4.346 4.527 0.000 0.000 0.297 76 F C 2.821 178.519 175.800 -0.170 0.000 1.103 76 F CA 1.580 59.508 58.000 -0.120 0.000 1.248 76 F CB -0.783 38.122 39.000 -0.157 0.000 0.999 76 F HN 0.219 nan 8.300 nan 0.000 0.475 77 T N -2.251 112.307 114.554 0.007 0.000 2.995 77 T HA -0.192 4.158 4.350 0.000 0.000 0.269 77 T C 1.818 176.487 174.700 -0.053 0.000 1.091 77 T CA 1.099 63.157 62.100 -0.070 0.000 1.128 77 T CB -0.527 68.321 68.868 -0.033 0.000 0.891 77 T HN 0.374 nan 8.240 nan 0.000 0.492 78 Q N 0.587 120.356 119.800 -0.053 0.000 2.181 78 Q HA -0.099 4.241 4.340 0.000 0.000 0.205 78 Q C 1.879 177.745 176.000 -0.222 0.000 0.980 78 Q CA 1.133 56.884 55.803 -0.086 0.000 0.862 78 Q CB -0.051 28.590 28.738 -0.162 0.000 0.905 78 Q HN 0.332 nan 8.270 nan 0.000 0.429 79 R N -0.369 119.970 120.500 -0.269 0.000 2.328 79 R HA 0.034 4.374 4.340 0.000 0.000 0.200 79 R C 1.722 177.984 176.300 -0.063 0.000 0.983 79 R CA 0.747 56.740 56.100 -0.177 0.000 1.062 79 R CB -0.432 29.782 30.300 -0.143 0.000 0.956 79 R HN 0.241 nan 8.270 nan 0.000 0.479 80 T N -0.838 113.628 114.554 -0.147 0.000 2.699 80 T HA -0.136 4.214 4.350 0.000 0.000 0.268 80 T C 0.780 175.455 174.700 -0.042 0.000 1.036 80 T CA 1.305 63.284 62.100 -0.201 0.000 1.147 80 T CB -0.119 68.339 68.868 -0.683 0.000 0.862 80 T HN 0.369 nan 8.240 nan 0.000 0.446 81 C N -0.204 119.141 119.300 0.075 0.000 3.113 81 C HA 0.623 5.083 4.460 0.000 0.000 0.376 81 C C 1.310 176.489 174.990 0.315 0.000 1.077 81 C CA -0.506 58.626 59.018 0.190 0.000 1.253 81 C CB 1.090 28.961 27.740 0.219 0.000 1.637 81 C HN 0.483 nan 8.230 nan 0.000 0.535 82 G N 2.549 111.477 108.800 0.214 0.000 3.020 82 G HA2 0.211 4.171 3.960 0.000 0.000 0.217 82 G HA3 0.211 4.171 3.960 0.000 0.000 0.217 82 G C 0.967 175.902 174.900 0.059 0.000 1.144 82 G CA 0.989 46.133 45.100 0.074 0.000 0.760 82 G HN 0.696 nan 8.290 nan 0.000 0.548 83 V N 1.335 121.316 119.914 0.111 0.000 2.283 83 V HA -0.089 4.031 4.120 0.000 0.000 0.239 83 V C 2.374 178.556 176.094 0.146 0.000 1.035 83 V CA 1.528 63.902 62.300 0.124 0.000 1.018 83 V CB -0.578 31.315 31.823 0.118 0.000 0.658 83 V HN 0.585 nan 8.190 nan 0.000 0.459 84 C N 1.159 120.550 119.300 0.151 0.000 2.882 84 C HA 0.394 4.854 4.460 0.000 0.000 0.492 84 C C 1.130 176.239 174.990 0.199 0.000 1.279 84 C CA -1.017 58.082 59.018 0.134 0.000 1.551 84 C CB -2.451 25.338 27.740 0.083 0.000 2.037 84 C HN 0.441 nan 8.230 nan 0.000 0.625 85 T N -0.106 114.581 114.554 0.221 0.000 2.855 85 T HA 0.120 4.470 4.350 0.000 0.000 0.322 85 T C 0.533 175.433 174.700 0.335 0.000 1.088 85 T CA 1.619 63.905 62.100 0.310 0.000 1.104 85 T CB 0.038 69.045 68.868 0.231 0.000 0.996 85 T HN 1.374 nan 8.240 nan 0.000 0.549 86 Y N 0.692 121.114 120.300 0.204 0.000 3.299 86 Y HA -0.399 4.151 4.550 0.000 0.000 0.448 86 Y C 1.866 177.814 175.900 0.080 0.000 1.224 86 Y CA 2.745 60.942 58.100 0.162 0.000 2.431 86 Y CB -2.095 36.478 38.460 0.188 0.000 0.866 86 Y HN 0.869 nan 8.280 nan 0.000 0.499 87 T N -2.023 112.445 114.554 -0.145 0.000 2.699 87 T HA -0.273 4.077 4.350 0.000 0.000 0.268 87 T C 1.382 175.823 174.700 -0.432 0.000 1.036 87 T CA 2.009 63.883 62.100 -0.376 0.000 1.147 87 T CB -0.766 67.922 68.868 -0.300 0.000 0.862 87 T HN 0.762 nan 8.240 nan 0.000 0.446 88 H N 1.124 120.111 119.070 -0.138 0.000 2.428 88 H HA 0.326 4.882 4.556 0.000 0.000 0.296 88 H C 2.815 178.056 175.328 -0.145 0.000 1.062 88 H CA 1.114 57.105 56.048 -0.095 0.000 1.350 88 H CB -0.476 29.355 29.762 0.114 0.000 1.403 88 H HN 0.581 nan 8.280 nan 0.000 0.533 89 A N 1.359 124.149 122.820 -0.050 0.000 1.902 89 A HA -0.140 4.180 4.320 0.000 0.000 0.217 89 A C 2.470 179.897 177.584 -0.262 0.000 1.181 89 A CA 1.206 53.166 52.037 -0.129 0.000 0.623 89 A CB -0.706 18.260 19.000 -0.057 0.000 0.818 89 A HN 0.274 nan 8.150 nan 0.000 0.443 90 L N -0.267 120.685 121.223 -0.452 0.000 2.046 90 L HA -0.049 4.291 4.340 0.000 0.000 0.208 90 L C 2.678 179.304 176.870 -0.405 0.000 1.077 90 L CA 2.204 56.749 54.840 -0.491 0.000 0.747 90 L CB -0.793 40.807 42.059 -0.765 0.000 0.896 90 L HN 0.338 nan 8.230 nan 0.000 0.432 91 A N -1.678 120.844 122.820 -0.497 0.000 1.902 91 A HA -0.182 4.138 4.320 0.000 0.000 0.217 91 A C 2.430 179.739 177.584 -0.458 0.000 1.181 91 A CA 1.983 53.649 52.037 -0.619 0.000 0.623 91 A CB -0.958 17.396 19.000 -1.076 0.000 0.818 91 A HN 0.503 nan 8.150 nan 0.000 0.443 92 S N -0.673 114.888 115.700 -0.232 0.000 2.368 92 S HA -0.105 4.365 4.470 0.000 0.000 0.224 92 S C 2.065 176.643 174.600 -0.036 0.000 1.029 92 S CA 1.741 60.034 58.200 0.155 0.000 0.988 92 S CB -0.415 62.916 63.200 0.218 0.000 0.838 92 S HN 0.712 nan 8.310 nan 0.000 0.462 93 T N 1.963 116.421 114.554 -0.160 0.000 2.777 93 T HA -0.025 4.325 4.350 0.000 0.000 0.266 93 T C 1.869 176.432 174.700 -0.229 0.000 1.040 93 T CA 0.934 62.913 62.100 -0.202 0.000 1.141 93 T CB -0.142 68.587 68.868 -0.231 0.000 0.868 93 T HN 0.331 nan 8.240 nan 0.000 0.444 94 R N 0.145 120.492 120.500 -0.254 0.000 2.091 94 R HA -0.080 4.260 4.340 0.000 0.000 0.238 94 R C 2.878 178.998 176.300 -0.301 0.000 1.136 94 R CA 1.392 57.320 56.100 -0.286 0.000 0.959 94 R CB -0.885 29.234 30.300 -0.302 0.000 0.856 94 R HN 0.424 nan 8.270 nan 0.000 0.437 95 C N 0.140 119.279 119.300 -0.268 0.000 2.432 95 C HA -0.041 4.419 4.460 0.000 0.000 0.277 95 C C 2.542 177.436 174.990 -0.161 0.000 1.249 95 C CA 0.652 59.521 59.018 -0.249 0.000 1.725 95 C CB -0.631 26.994 27.740 -0.193 0.000 2.028 95 C HN 0.284 nan 8.230 nan 0.000 0.477 96 V N 1.222 121.063 119.914 -0.122 0.000 2.488 96 V HA -0.092 4.028 4.120 0.000 0.000 0.246 96 V C 2.289 178.240 176.094 -0.238 0.000 1.046 96 V CA 2.215 64.433 62.300 -0.137 0.000 1.053 96 V CB -0.773 30.975 31.823 -0.124 0.000 0.679 96 V HN 0.482 nan 8.190 nan 0.000 0.458 97 D N 0.523 120.753 120.400 -0.283 0.000 2.133 97 D HA -0.231 4.409 4.640 0.000 0.000 0.192 97 D C 2.106 178.307 176.300 -0.164 0.000 1.001 97 D CA 1.691 55.526 54.000 -0.275 0.000 0.844 97 D CB -0.501 40.145 40.800 -0.258 0.000 0.944 97 D HN 0.470 nan 8.370 nan 0.000 0.447 98 N N 0.626 119.201 118.700 -0.209 0.000 2.084 98 N HA -0.164 4.576 4.740 0.000 0.000 0.190 98 N C 1.764 177.272 175.510 -0.004 0.000 1.030 98 N CA 1.543 54.493 53.050 -0.166 0.000 0.849 98 N CB 0.016 38.337 38.487 -0.276 0.000 1.012 98 N HN 0.088 nan 8.380 nan 0.000 0.423 99 A N 0.990 123.789 122.820 -0.035 0.000 1.902 99 A HA -0.111 4.209 4.320 0.000 0.000 0.217 99 A C 2.310 179.918 177.584 0.041 0.000 1.181 99 A CA 1.994 54.038 52.037 0.011 0.000 0.623 99 A CB -0.819 18.183 19.000 0.004 0.000 0.818 99 A HN 0.351 nan 8.150 nan 0.000 0.443 100 V N -3.530 116.397 119.914 0.022 0.000 3.541 100 V HA 0.467 4.587 4.120 0.000 0.000 0.267 100 V C 1.375 177.551 176.094 0.137 0.000 1.213 100 V CA 0.858 63.216 62.300 0.097 0.000 1.149 100 V CB -0.947 30.941 31.823 0.109 0.000 0.822 100 V HN 1.616 nan 8.190 nan 0.000 0.462 101 G N 0.032 108.917 108.800 0.142 0.000 2.176 101 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 101 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 101 G C 0.052 175.091 174.900 0.232 0.000 1.024 101 G CA 0.386 45.607 45.100 0.202 0.000 0.755 101 G HN 1.229 nan 8.290 nan 0.000 0.507 102 V N 1.198 121.225 119.914 0.188 0.000 2.607 102 V HA 0.545 4.665 4.120 0.000 0.000 0.289 102 V C 0.320 176.520 176.094 0.176 0.000 1.053 102 V CA -0.875 61.545 62.300 0.200 0.000 0.996 102 V CB 0.982 32.876 31.823 0.119 0.000 0.995 102 V HN 0.368 nan 8.190 nan 0.000 0.476 103 H N 7.332 126.469 119.070 0.111 0.000 2.623 103 H HA 0.353 4.909 4.556 0.000 0.000 0.299 103 H C 0.254 175.632 175.328 0.082 0.000 1.052 103 H CA -0.305 55.816 56.048 0.121 0.000 1.231 103 H CB 1.164 30.929 29.762 0.006 0.000 1.389 103 H HN 0.750 nan 8.280 nan 0.000 0.469 104 I N 1.171 121.814 120.570 0.122 0.000 2.882 104 I HA 0.344 4.514 4.170 0.000 0.000 0.286 104 I C -2.399 173.757 176.117 0.064 0.000 1.139 104 I CA -2.124 59.216 61.300 0.067 0.000 1.379 104 I CB 0.298 38.299 38.000 0.002 0.000 1.410 104 I HN 0.160 nan 8.210 nan 0.000 0.594 105 P HA 0.116 nan 4.420 nan 0.000 0.269 105 P C -0.069 177.238 177.300 0.011 0.000 1.215 105 P CA -0.234 62.893 63.100 0.046 0.000 0.780 105 P CB 0.526 32.258 31.700 0.053 0.000 0.898 106 K N 1.057 121.463 120.400 0.010 0.000 2.074 106 K HA -0.190 4.130 4.320 0.000 0.000 0.209 106 K C 1.519 178.097 176.600 -0.036 0.000 1.048 106 K CA 1.521 57.770 56.287 -0.064 0.000 0.926 106 K CB -0.351 32.157 32.500 0.013 0.000 0.713 106 K HN 0.404 nan 8.250 nan 0.000 0.444 107 N N 0.776 119.549 118.700 0.122 0.000 2.244 107 N HA -0.107 4.633 4.740 0.000 0.000 0.183 107 N C 1.699 177.213 175.510 0.007 0.000 1.016 107 N CA 1.208 54.374 53.050 0.193 0.000 0.866 107 N CB -0.221 38.392 38.487 0.209 0.000 0.980 107 N HN 0.210 nan 8.380 nan 0.000 0.430 108 A N 0.419 123.228 122.820 -0.018 0.000 1.930 108 A HA -0.095 4.225 4.320 0.000 0.000 0.217 108 A C 2.379 179.932 177.584 -0.051 0.000 1.175 108 A CA 1.747 53.760 52.037 -0.040 0.000 0.627 108 A CB -0.952 18.030 19.000 -0.030 0.000 0.815 108 A HN 0.246 nan 8.150 nan 0.000 0.443 109 T N -1.108 113.390 114.554 -0.093 0.000 2.708 109 T HA -0.160 4.191 4.350 0.000 0.000 0.266 109 T C 1.711 176.337 174.700 -0.123 0.000 1.037 109 T CA 1.791 63.816 62.100 -0.124 0.000 1.146 109 T CB -0.481 68.264 68.868 -0.205 0.000 0.865 109 T HN 0.605 nan 8.240 nan 0.000 0.435 110 Y N 0.794 121.023 120.300 -0.118 0.000 2.145 110 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 110 Y C 2.326 177.993 175.900 -0.389 0.000 1.145 110 Y CA 0.752 58.703 58.100 -0.249 0.000 1.148 110 Y CB -0.372 37.881 38.460 -0.346 0.000 0.981 110 Y HN 0.156 nan 8.280 nan 0.000 0.507 111 I N -0.223 120.155 120.570 -0.319 0.000 2.252 111 I HA -0.296 3.874 4.170 0.000 0.000 0.245 111 I C 2.329 178.436 176.117 -0.017 0.000 1.102 111 I CA 1.307 62.372 61.300 -0.392 0.000 1.385 111 I CB -0.373 37.370 38.000 -0.428 0.000 1.064 111 I HN 0.137 nan 8.210 nan 0.000 0.414 112 R N 0.686 121.275 120.500 0.148 0.000 2.105 112 R HA -0.157 4.183 4.340 0.000 0.000 0.239 112 R C 2.026 178.530 176.300 0.340 0.000 1.135 112 R CA 1.774 58.084 56.100 0.351 0.000 0.967 112 R CB -0.571 29.870 30.300 0.235 0.000 0.861 112 R HN 0.530 nan 8.270 nan 0.000 0.442 113 N N 0.394 119.232 118.700 0.229 0.000 2.142 113 N HA -0.106 4.634 4.740 0.000 0.000 0.186 113 N C 1.820 177.531 175.510 0.336 0.000 1.023 113 N CA 0.728 53.993 53.050 0.358 0.000 0.852 113 N CB -0.032 38.650 38.487 0.324 0.000 0.998 113 N HN 0.116 nan 8.380 nan 0.000 0.424 114 L N 0.682 121.969 121.223 0.107 0.000 2.046 114 L HA -0.134 4.206 4.340 0.000 0.000 0.208 114 L C 2.227 179.189 176.870 0.154 0.000 1.077 114 L CA 0.789 55.643 54.840 0.022 0.000 0.747 114 L CB -0.338 41.558 42.059 -0.271 0.000 0.896 114 L HN 0.041 nan 8.230 nan 0.000 0.432 115 V N -0.276 119.695 119.914 0.096 0.000 2.407 115 V HA -0.267 3.853 4.120 0.000 0.000 0.248 115 V C 2.314 178.539 176.094 0.219 0.000 1.055 115 V CA 1.457 63.761 62.300 0.006 0.000 1.049 115 V CB -0.357 31.228 31.823 -0.396 0.000 0.662 115 V HN 0.319 nan 8.190 nan 0.000 0.455 116 L N 1.382 122.900 121.223 0.493 0.000 2.056 116 L HA 0.051 4.391 4.340 0.000 0.000 0.207 116 L C 2.352 179.631 176.870 0.681 0.000 1.078 116 L CA 2.320 57.556 54.840 0.659 0.000 0.749 116 L CB -1.300 41.112 42.059 0.587 0.000 0.901 116 L HN 0.255 nan 8.230 nan 0.000 0.433 117 G N -0.971 108.221 108.800 0.654 0.000 2.418 117 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 117 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 117 G C 1.599 176.743 174.900 0.407 0.000 1.158 117 G CA 0.792 46.184 45.100 0.487 0.000 0.771 117 G HN 0.618 nan 8.290 nan 0.000 0.545 118 A N 0.269 123.300 122.820 0.352 0.000 1.933 118 A HA -0.077 4.243 4.320 0.000 0.000 0.218 118 A C 2.298 180.048 177.584 0.278 0.000 1.175 118 A CA 2.248 54.451 52.037 0.277 0.000 0.628 118 A CB -0.425 18.715 19.000 0.234 0.000 0.814 118 A HN 0.434 nan 8.150 nan 0.000 0.444 119 Q N -0.900 119.082 119.800 0.303 0.000 2.050 119 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 119 Q C 1.677 177.821 176.000 0.240 0.000 0.980 119 Q CA 2.204 58.166 55.803 0.265 0.000 0.840 119 Q CB -0.717 28.192 28.738 0.286 0.000 0.898 119 Q HN 0.685 nan 8.270 nan 0.000 0.424 120 Y N 0.118 120.512 120.300 0.157 0.000 2.207 120 Y HA -0.199 4.351 4.550 0.000 0.000 0.287 120 Y C 1.990 177.888 175.900 -0.003 0.000 1.156 120 Y CA 1.589 59.681 58.100 -0.012 0.000 1.182 120 Y CB -0.097 38.417 38.460 0.090 0.000 0.979 120 Y HN 0.125 nan 8.280 nan 0.000 0.521 121 L N -1.400 120.017 121.223 0.323 0.000 2.027 121 L HA -0.245 4.095 4.340 0.000 0.000 0.206 121 L C 2.558 179.565 176.870 0.229 0.000 1.074 121 L CA 1.652 56.666 54.840 0.290 0.000 0.745 121 L CB -0.935 41.291 42.059 0.277 0.000 0.898 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 H N 0.359 119.508 119.070 0.132 0.000 2.319 122 H HA -0.236 4.320 4.556 0.000 0.000 0.299 122 H C 1.858 177.248 175.328 0.103 0.000 1.092 122 H CA 2.227 58.328 56.048 0.088 0.000 1.302 122 H CB 0.102 29.901 29.762 0.061 0.000 1.373 122 H HN 0.302 nan 8.280 nan 0.000 0.497 123 D N -0.246 120.209 120.400 0.091 0.000 2.084 123 D HA -0.153 4.487 4.640 0.000 0.000 0.194 123 D C 2.121 178.511 176.300 0.149 0.000 0.990 123 D CA 1.067 55.107 54.000 0.066 0.000 0.826 123 D CB -0.274 40.546 40.800 0.034 0.000 0.971 123 D HN 0.451 nan 8.370 nan 0.000 0.453 124 H N 0.170 119.316 119.070 0.127 0.000 2.389 124 H HA 0.026 4.582 4.556 0.000 0.000 0.299 124 H C 2.345 177.663 175.328 -0.016 0.000 1.081 124 H CA 0.491 56.629 56.048 0.150 0.000 1.345 124 H CB -0.362 29.567 29.762 0.277 0.000 1.393 124 H HN 0.270 nan 8.280 nan 0.000 0.520 125 I N -0.393 120.203 120.570 0.044 0.000 2.179 125 I HA -0.223 3.947 4.170 0.000 0.000 0.242 125 I C 2.307 178.383 176.117 -0.067 0.000 1.088 125 I CA 0.818 62.050 61.300 -0.114 0.000 1.357 125 I CB -0.222 37.793 38.000 0.026 0.000 1.051 125 I HN 0.021 nan 8.210 nan 0.000 0.409 126 V N 0.455 120.319 119.914 -0.084 0.000 2.407 126 V HA -0.326 3.794 4.120 0.000 0.000 0.248 126 V C 2.487 178.572 176.094 -0.016 0.000 1.055 126 V CA 2.065 64.351 62.300 -0.024 0.000 1.049 126 V CB -0.999 30.775 31.823 -0.081 0.000 0.662 126 V HN 0.534 nan 8.190 nan 0.000 0.455 127 H N -0.682 118.382 119.070 -0.010 0.000 2.293 127 H HA -0.226 4.330 4.556 0.000 0.000 0.300 127 H C 2.310 177.636 175.328 -0.004 0.000 1.082 127 H CA 2.413 58.471 56.048 0.017 0.000 1.308 127 H CB -0.194 29.620 29.762 0.086 0.000 1.375 127 H HN 0.441 nan 8.280 nan 0.000 0.495 128 F N 0.554 120.365 119.950 -0.231 0.000 2.102 128 F HA -0.279 4.248 4.527 0.000 0.000 0.298 128 F C 1.957 177.493 175.800 -0.441 0.000 1.105 128 F CA 1.668 59.463 58.000 -0.343 0.000 1.239 128 F CB -0.476 38.202 39.000 -0.537 0.000 0.991 128 F HN 0.095 nan 8.300 nan 0.000 0.474 129 Y N -0.698 119.369 120.300 -0.388 0.000 2.176 129 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 129 Y C 2.525 178.137 175.900 -0.479 0.000 1.122 129 Y CA 2.165 59.938 58.100 -0.544 0.000 1.128 129 Y CB -0.962 37.036 38.460 -0.769 0.000 1.005 129 Y HN 0.125 nan 8.280 nan 0.000 0.509 130 H N -1.472 117.541 119.070 -0.094 0.000 2.562 130 H HA 0.146 4.702 4.556 0.000 0.000 0.267 130 H C 1.569 176.845 175.328 -0.086 0.000 0.959 130 H CA 0.696 56.655 56.048 -0.149 0.000 1.204 130 H CB 0.293 29.911 29.762 -0.241 0.000 1.430 130 H HN 0.212 nan 8.280 nan 0.000 0.545 131 L N -1.108 120.021 121.223 -0.156 0.000 2.433 131 L HA 0.051 4.391 4.340 0.000 0.000 0.200 131 L C 2.050 178.641 176.870 -0.466 0.000 1.059 131 L CA 0.447 55.104 54.840 -0.305 0.000 0.835 131 L CB -0.037 41.822 42.059 -0.333 0.000 1.076 131 L HN 0.283 nan 8.230 nan 0.000 0.481 132 H N 0.693 119.372 119.070 -0.652 0.000 2.431 132 H HA 0.194 4.750 4.556 0.000 0.000 0.295 132 H C 2.077 177.229 175.328 -0.294 0.000 1.038 132 H CA 0.921 56.673 56.048 -0.493 0.000 1.360 132 H CB 0.339 29.847 29.762 -0.423 0.000 1.433 132 H HN 0.184 nan 8.280 nan 0.000 0.536 133 A N 0.748 123.399 122.820 -0.280 0.000 2.019 133 A HA -0.073 4.247 4.320 0.000 0.000 0.219 133 A C 2.368 179.923 177.584 -0.050 0.000 1.164 133 A CA 1.000 52.865 52.037 -0.286 0.000 0.644 133 A CB -0.849 17.925 19.000 -0.377 0.000 0.805 133 A HN 0.418 nan 8.150 nan 0.000 0.449 134 L N -0.294 120.951 121.223 0.037 0.000 2.549 134 L HA -0.112 4.228 4.340 0.000 0.000 0.229 134 L C 1.064 178.046 176.870 0.187 0.000 1.158 134 L CA 0.487 55.427 54.840 0.167 0.000 0.842 134 L CB -0.426 41.793 42.059 0.267 0.000 0.952 134 L HN 0.259 nan 8.230 nan 0.000 0.452 135 D N -0.436 119.916 120.400 -0.079 0.000 2.348 135 D HA -0.071 4.569 4.640 0.000 0.000 0.216 135 D C 1.457 177.182 176.300 -0.959 0.000 0.970 135 D CA 1.253 54.995 54.000 -0.429 0.000 0.889 135 D CB 0.215 40.593 40.800 -0.703 0.000 0.912 135 D HN 0.331 nan 8.370 nan 0.000 0.524 136 F N -0.840 118.879 119.950 -0.385 0.000 2.819 136 F HA 0.159 4.686 4.527 0.000 0.000 0.325 136 F C 0.509 176.264 175.800 -0.076 0.000 1.041 136 F CA -0.200 57.470 58.000 -0.550 0.000 1.184 136 F CB 0.932 39.512 39.000 -0.701 0.000 1.019 136 F HN -0.338 nan 8.300 nan 0.000 0.590 137 V N 1.312 121.322 119.914 0.160 0.000 2.398 137 V HA 0.224 4.344 4.120 0.000 0.000 0.286 137 V C -0.763 175.131 176.094 -0.335 0.000 1.026 137 V CA -0.795 61.503 62.300 -0.003 0.000 0.868 137 V CB 1.463 33.232 31.823 -0.089 0.000 0.982 137 V HN -0.023 nan 8.190 nan 0.000 0.443 138 D N 4.221 124.310 120.400 -0.517 0.000 2.441 138 D HA 0.187 4.828 4.640 0.000 0.000 0.221 138 D C 0.889 176.641 176.300 -0.913 0.000 1.156 138 D CA -0.038 53.266 54.000 -1.159 0.000 0.896 138 D CB 1.637 42.111 40.800 -0.543 0.000 1.028 138 D HN 0.242 nan 8.370 nan 0.000 0.509 139 V N 3.327 122.510 119.914 -1.218 0.000 2.407 139 V HA -0.244 3.876 4.120 0.000 0.000 0.248 139 V C 2.559 178.380 176.094 -0.454 0.000 1.055 139 V CA 2.394 64.260 62.300 -0.723 0.000 1.049 139 V CB -0.741 30.518 31.823 -0.940 0.000 0.662 139 V HN 0.725 nan 8.190 nan 0.000 0.455 140 T N -1.401 112.944 114.554 -0.348 0.000 2.951 140 T HA -0.034 4.316 4.350 0.000 0.000 0.268 140 T C 1.829 176.460 174.700 -0.115 0.000 1.073 140 T CA 1.143 63.166 62.100 -0.129 0.000 1.134 140 T CB -0.338 68.548 68.868 0.031 0.000 0.884 140 T HN 0.449 nan 8.240 nan 0.000 0.479 141 A N 1.418 124.142 122.820 -0.160 0.000 2.121 141 A HA 0.491 4.811 4.320 0.000 0.000 0.218 141 A C 2.672 180.199 177.584 -0.095 0.000 1.154 141 A CA 1.192 53.169 52.037 -0.100 0.000 0.679 141 A CB -1.099 17.846 19.000 -0.092 0.000 0.795 141 A HN 0.703 nan 8.150 nan 0.000 0.458 142 A N -0.104 122.634 122.820 -0.136 0.000 2.070 142 A HA -0.024 4.296 4.320 0.000 0.000 0.220 142 A C 1.945 179.486 177.584 -0.072 0.000 1.159 142 A CA 1.260 53.232 52.037 -0.110 0.000 0.656 142 A CB -0.514 18.400 19.000 -0.143 0.000 0.800 142 A HN 0.503 nan 8.150 nan 0.000 0.453 143 L N -0.680 120.506 121.223 -0.062 0.000 2.376 143 L HA -0.126 4.214 4.340 0.000 0.000 0.219 143 L C 2.134 178.990 176.870 -0.022 0.000 1.133 143 L CA 1.531 56.352 54.840 -0.032 0.000 0.816 143 L CB -0.228 41.821 42.059 -0.016 0.000 0.933 143 L HN 0.571 nan 8.230 nan 0.000 0.449 144 K N -0.262 120.123 120.400 -0.025 0.000 2.374 144 K HA 0.337 4.657 4.320 0.000 0.000 0.196 144 K C 0.740 177.330 176.600 -0.016 0.000 1.023 144 K CA -0.041 56.237 56.287 -0.015 0.000 1.103 144 K CB 0.270 32.764 32.500 -0.011 0.000 0.848 144 K HN 0.039 nan 8.250 nan 0.000 0.528 145 A N 2.006 124.812 122.820 -0.024 0.000 2.386 145 A HA 0.058 4.378 4.320 0.000 0.000 0.248 145 A C -0.510 177.064 177.584 -0.017 0.000 1.082 145 A CA -0.326 51.697 52.037 -0.023 0.000 0.789 145 A CB 0.301 19.281 19.000 -0.033 0.000 1.025 145 A HN 0.320 nan 8.150 nan 0.000 0.490 146 D N 1.855 122.247 120.400 -0.014 0.000 2.365 146 D HA 0.264 4.904 4.640 0.000 0.000 0.237 146 D C -1.612 174.681 176.300 -0.013 0.000 1.190 146 D CA -1.942 52.051 54.000 -0.011 0.000 0.867 146 D CB 1.101 41.896 40.800 -0.008 0.000 1.050 146 D HN 0.132 nan 8.370 nan 0.000 0.491 147 P HA -0.064 nan 4.420 nan 0.000 0.221 147 P C 0.975 178.270 177.300 -0.009 0.000 1.150 147 P CA 0.700 63.792 63.100 -0.013 0.000 0.800 147 P CB 0.239 31.933 31.700 -0.010 0.000 0.787 148 A N 0.812 123.628 122.820 -0.007 0.000 1.898 148 A HA -0.173 4.147 4.320 0.000 0.000 0.216 148 A C 2.385 179.966 177.584 -0.005 0.000 1.181 148 A CA 1.802 53.836 52.037 -0.004 0.000 0.620 148 A CB -1.147 17.851 19.000 -0.003 0.000 0.819 148 A HN 0.155 nan 8.150 nan 0.000 0.442 149 K N -0.112 120.284 120.400 -0.007 0.000 2.057 149 K HA -0.083 4.237 4.320 0.000 0.000 0.207 149 K C 2.109 178.703 176.600 -0.008 0.000 1.049 149 K CA 1.314 57.597 56.287 -0.007 0.000 0.931 149 K CB -0.371 32.124 32.500 -0.007 0.000 0.714 149 K HN 0.316 nan 8.250 nan 0.000 0.440 150 A N 1.151 123.963 122.820 -0.013 0.000 1.908 150 A HA -0.125 4.195 4.320 0.000 0.000 0.218 150 A C 2.355 179.932 177.584 -0.013 0.000 1.181 150 A CA 1.940 53.966 52.037 -0.018 0.000 0.627 150 A CB -0.853 18.130 19.000 -0.030 0.000 0.818 150 A HN 0.524 nan 8.150 nan 0.000 0.445 151 A N -0.494 122.322 122.820 -0.008 0.000 1.933 151 A HA -0.150 4.170 4.320 0.000 0.000 0.218 151 A C 2.136 179.723 177.584 0.004 0.000 1.175 151 A CA 1.750 53.788 52.037 0.001 0.000 0.628 151 A CB -0.389 18.612 19.000 0.002 0.000 0.814 151 A HN 0.513 nan 8.150 nan 0.000 0.444 152 K N -0.430 119.970 120.400 0.001 0.000 2.057 152 K HA -0.061 4.259 4.320 0.000 0.000 0.206 152 K C 1.935 178.537 176.600 0.002 0.000 1.050 152 K CA 1.365 57.652 56.287 0.001 0.000 0.935 152 K CB -0.332 32.167 32.500 -0.002 0.000 0.715 152 K HN 0.335 nan 8.250 nan 0.000 0.439 153 V N 1.351 121.266 119.914 0.001 0.000 2.295 153 V HA -0.260 3.860 4.120 0.000 0.000 0.246 153 V C 2.374 178.475 176.094 0.012 0.000 1.049 153 V CA 2.094 64.396 62.300 0.003 0.000 1.024 153 V CB -0.679 31.144 31.823 0.000 0.000 0.648 153 V HN 0.346 nan 8.190 nan 0.000 0.447 154 A N -0.585 122.246 122.820 0.018 0.000 1.933 154 A HA -0.184 4.136 4.320 0.000 0.000 0.218 154 A C 2.403 180.011 177.584 0.039 0.000 1.175 154 A CA 2.146 54.210 52.037 0.045 0.000 0.628 154 A CB -0.561 18.472 19.000 0.056 0.000 0.814 154 A HN 0.510 nan 8.150 nan 0.000 0.444 155 S N 0.013 115.725 115.700 0.021 0.000 2.489 155 S HA -0.065 4.405 4.470 0.000 0.000 0.228 155 S C 2.100 176.701 174.600 0.002 0.000 0.995 155 S CA 1.119 59.326 58.200 0.012 0.000 0.934 155 S CB -0.192 63.013 63.200 0.008 0.000 0.771 155 S HN 0.876 nan 8.310 nan 0.000 0.522 156 S N 1.929 117.631 115.700 0.002 0.000 2.496 156 S HA 0.077 4.547 4.470 0.000 0.000 0.224 156 S C 1.622 176.217 174.600 -0.008 0.000 0.996 156 S CA 0.245 58.442 58.200 -0.004 0.000 0.927 156 S CB -0.633 62.564 63.200 -0.005 0.000 0.774 156 S HN 0.721 nan 8.310 nan 0.000 0.524 157 I N -1.495 119.072 120.570 -0.003 0.000 3.860 157 I HA 0.430 4.600 4.170 0.000 0.000 0.319 157 I C 0.450 176.552 176.117 -0.025 0.000 1.279 157 I CA -0.401 60.892 61.300 -0.012 0.000 1.220 157 I CB 0.332 38.332 38.000 -0.001 0.000 1.027 157 I HN 0.243 nan 8.210 nan 0.000 0.428 158 S N 0.982 116.669 115.700 -0.022 0.000 2.546 158 S HA 0.546 5.016 4.470 0.000 0.000 0.274 158 S C -2.132 172.447 174.600 -0.035 0.000 1.121 158 S CA -1.041 57.135 58.200 -0.040 0.000 0.887 158 S CB 1.769 64.943 63.200 -0.043 0.000 1.094 158 S HN -0.063 nan 8.310 nan 0.000 0.474 159 P HA 0.004 nan 4.420 nan 0.000 0.221 159 P C 0.159 177.440 177.300 -0.032 0.000 1.150 159 P CA 0.299 63.377 63.100 -0.036 0.000 0.800 159 P CB -0.049 31.626 31.700 -0.041 0.000 0.787 160 R N 1.590 122.066 120.500 -0.040 0.000 2.473 160 R HA 0.013 4.353 4.340 0.000 0.000 0.315 160 R C 0.467 176.761 176.300 -0.011 0.000 0.972 160 R CA 0.017 56.097 56.100 -0.032 0.000 1.047 160 R CB -0.010 30.259 30.300 -0.052 0.000 0.932 160 R HN -0.050 nan 8.270 nan 0.000 0.411 161 K N 2.261 122.658 120.400 -0.004 0.000 2.201 161 K HA 0.200 4.520 4.320 0.000 0.000 0.278 161 K C -1.176 175.433 176.600 0.016 0.000 1.027 161 K CA -0.165 56.125 56.287 0.005 0.000 0.909 161 K CB 1.861 34.361 32.500 -0.001 0.000 1.062 161 K HN 0.285 nan 8.250 nan 0.000 0.465 162 T N 3.474 118.042 114.554 0.025 0.000 2.824 162 T HA 0.427 4.777 4.350 0.000 0.000 0.282 162 T C -0.715 173.998 174.700 0.021 0.000 0.993 162 T CA -0.746 61.375 62.100 0.035 0.000 0.967 162 T CB 1.333 70.236 68.868 0.058 0.000 0.960 162 T HN 0.815 nan 8.240 nan 0.000 0.441 163 T N -0.316 114.249 114.554 0.018 0.000 2.948 163 T HA 0.691 5.041 4.350 0.000 0.000 0.285 163 T C 1.727 176.432 174.700 0.008 0.000 1.019 163 T CA -0.389 61.718 62.100 0.011 0.000 1.013 163 T CB 1.261 70.134 68.868 0.009 0.000 1.117 163 T HN 0.468 nan 8.240 nan 0.000 0.533 164 A N 0.840 123.663 122.820 0.004 0.000 1.917 164 A HA 0.109 4.429 4.320 0.000 0.000 0.219 164 A C 2.585 180.170 177.584 0.003 0.000 1.182 164 A CA 2.103 54.140 52.037 0.001 0.000 0.633 164 A CB -1.582 17.418 19.000 0.000 0.000 0.819 164 A HN 1.284 nan 8.150 nan 0.000 0.448 165 A N -0.292 122.531 122.820 0.005 0.000 1.969 165 A HA -0.160 4.160 4.320 0.000 0.000 0.218 165 A C 1.767 179.356 177.584 0.008 0.000 1.169 165 A CA 1.775 53.816 52.037 0.006 0.000 0.635 165 A CB -0.541 18.463 19.000 0.007 0.000 0.810 165 A HN 0.478 nan 8.150 nan 0.000 0.445 166 D N 0.214 120.621 120.400 0.012 0.000 2.092 166 D HA -0.148 4.493 4.640 0.000 0.000 0.193 166 D C 1.879 178.187 176.300 0.014 0.000 0.994 166 D CA 1.349 55.360 54.000 0.018 0.000 0.828 166 D CB -0.291 40.525 40.800 0.027 0.000 0.963 166 D HN 0.467 nan 8.370 nan 0.000 0.450 167 L N 0.231 121.457 121.223 0.005 0.000 2.270 167 L HA -0.016 4.324 4.340 0.000 0.000 0.210 167 L C 2.392 179.257 176.870 -0.008 0.000 1.104 167 L CA 0.471 55.306 54.840 -0.008 0.000 0.804 167 L CB -0.180 41.866 42.059 -0.020 0.000 0.937 167 L HN -0.030 nan 8.230 nan 0.000 0.450 168 K N 0.987 121.385 120.400 -0.003 0.000 2.097 168 K HA -0.169 4.151 4.320 0.000 0.000 0.206 168 K C 2.146 178.748 176.600 0.003 0.000 1.049 168 K CA 1.240 57.527 56.287 -0.001 0.000 0.933 168 K CB -0.029 32.472 32.500 0.001 0.000 0.717 168 K HN 0.239 nan 8.250 nan 0.000 0.442 169 A N 0.636 123.460 122.820 0.007 0.000 1.908 169 A HA -0.131 4.189 4.320 0.000 0.000 0.218 169 A C 2.211 179.802 177.584 0.011 0.000 1.181 169 A CA 1.760 53.804 52.037 0.011 0.000 0.627 169 A CB -0.652 18.357 19.000 0.014 0.000 0.818 169 A HN 0.179 nan 8.150 nan 0.000 0.445 170 V N -0.352 119.566 119.914 0.006 0.000 2.307 170 V HA -0.301 3.819 4.120 0.000 0.000 0.245 170 V C 2.685 178.776 176.094 -0.005 0.000 1.045 170 V CA 2.255 64.556 62.300 0.001 0.000 1.024 170 V CB -0.799 31.020 31.823 -0.008 0.000 0.651 170 V HN 0.721 nan 8.190 nan 0.000 0.449 171 Q N -0.401 119.393 119.800 -0.010 0.000 2.096 171 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 171 Q C 2.006 178.012 176.000 0.009 0.000 0.982 171 Q CA 2.049 57.846 55.803 -0.009 0.000 0.850 171 Q CB -0.106 28.625 28.738 -0.013 0.000 0.901 171 Q HN 0.638 nan 8.270 nan 0.000 0.422 172 D N 0.053 120.461 120.400 0.014 0.000 2.117 172 D HA -0.163 4.477 4.640 0.000 0.000 0.197 172 D C 1.741 178.065 176.300 0.041 0.000 0.987 172 D CA 1.206 55.220 54.000 0.025 0.000 0.829 172 D CB -0.095 40.717 40.800 0.021 0.000 0.961 172 D HN 0.072 nan 8.370 nan 0.000 0.460 173 K N 0.527 120.951 120.400 0.039 0.000 2.057 173 K HA -0.102 4.218 4.320 0.000 0.000 0.207 173 K C 2.011 178.664 176.600 0.088 0.000 1.049 173 K CA 0.581 56.902 56.287 0.057 0.000 0.931 173 K CB -0.536 31.985 32.500 0.036 0.000 0.714 173 K HN 0.035 nan 8.250 nan 0.000 0.440 174 L N 1.175 122.432 121.223 0.057 0.000 2.083 174 L HA -0.102 4.239 4.340 0.000 0.000 0.209 174 L C 2.155 179.111 176.870 0.144 0.000 1.083 174 L CA 1.811 56.702 54.840 0.085 0.000 0.752 174 L CB -0.468 41.591 42.059 0.000 0.000 0.899 174 L HN 0.186 nan 8.230 nan 0.000 0.433 175 K N -1.349 119.102 120.400 0.085 0.000 2.026 175 K HA -0.178 4.142 4.320 0.000 0.000 0.208 175 K C 1.898 178.556 176.600 0.096 0.000 1.048 175 K CA 1.972 58.304 56.287 0.076 0.000 0.929 175 K CB -0.217 32.308 32.500 0.043 0.000 0.713 175 K HN 0.380 nan 8.250 nan 0.000 0.439 176 T N 0.800 115.416 114.554 0.103 0.000 2.684 176 T HA -0.176 4.174 4.350 0.000 0.000 0.267 176 T C 1.403 176.185 174.700 0.137 0.000 1.036 176 T CA 1.575 63.735 62.100 0.100 0.000 1.148 176 T CB -0.393 68.532 68.868 0.095 0.000 0.863 176 T HN 0.305 nan 8.240 nan 0.000 0.436 177 F N 1.640 121.615 119.950 0.042 0.000 2.075 177 F HA -0.147 4.380 4.527 0.000 0.000 0.297 177 F C 2.266 178.104 175.800 0.063 0.000 1.113 177 F CA 1.057 59.093 58.000 0.060 0.000 1.218 177 F CB -0.453 38.600 39.000 0.090 0.000 0.984 177 F HN -0.100 nan 8.300 nan 0.000 0.472 178 V N 0.555 120.598 119.914 0.215 0.000 2.427 178 V HA -0.274 3.846 4.120 0.000 0.000 0.248 178 V C 2.007 178.097 176.094 -0.007 0.000 1.051 178 V CA 2.231 64.585 62.300 0.090 0.000 1.048 178 V CB -0.714 31.196 31.823 0.144 0.000 0.666 178 V HN 0.370 nan 8.190 nan 0.000 0.456 179 E N 0.315 120.522 120.200 0.011 0.000 2.409 179 E HA -0.143 4.207 4.350 0.000 0.000 0.198 179 E C 2.105 178.682 176.600 -0.038 0.000 1.024 179 E CA 1.327 57.723 56.400 -0.007 0.000 0.861 179 E CB -0.201 29.505 29.700 0.010 0.000 0.788 179 E HN 0.821 nan 8.360 nan 0.000 0.521 180 T N -2.806 111.700 114.554 -0.080 0.000 3.072 180 T HA 0.078 4.428 4.350 0.000 0.000 0.266 180 T C 1.736 176.368 174.700 -0.113 0.000 1.127 180 T CA 0.594 62.633 62.100 -0.101 0.000 1.107 180 T CB 0.092 68.876 68.868 -0.140 0.000 0.910 180 T HN 0.279 nan 8.240 nan 0.000 0.513 181 G N 1.249 109.978 108.800 -0.119 0.000 2.212 181 G HA2 -0.285 3.675 3.960 0.000 0.000 0.266 181 G HA3 -0.285 3.675 3.960 0.000 0.000 0.266 181 G C 0.094 174.917 174.900 -0.129 0.000 0.978 181 G CA 0.261 45.303 45.100 -0.096 0.000 0.632 181 G HN 0.660 nan 8.290 nan 0.000 0.537 182 Q N 0.286 119.956 119.800 -0.215 0.000 2.566 182 Q HA 0.564 4.904 4.340 0.000 0.000 0.221 182 Q C 1.502 177.251 176.000 -0.419 0.000 1.195 182 Q CA -0.456 55.198 55.803 -0.249 0.000 0.967 182 Q CB 0.425 29.027 28.738 -0.226 0.000 1.337 182 Q HN 0.495 nan 8.270 nan 0.000 0.553 183 L N 0.735 121.842 121.223 -0.193 0.000 2.478 183 L HA 0.018 4.358 4.340 0.000 0.000 0.223 183 L C 1.411 178.367 176.870 0.143 0.000 1.140 183 L CA 0.461 55.297 54.840 -0.006 0.000 0.842 183 L CB -0.741 41.400 42.059 0.137 0.000 0.953 183 L HN 0.895 nan 8.230 nan 0.000 0.452 184 G N 1.661 110.473 108.800 0.021 0.000 2.660 184 G HA2 -0.343 3.617 3.960 0.000 0.000 0.321 184 G HA3 -0.343 3.617 3.960 0.000 0.000 0.321 184 G C -1.365 173.503 174.900 -0.053 0.000 1.246 184 G CA 0.480 45.601 45.100 0.035 0.000 1.000 184 G HN 0.272 nan 8.290 nan 0.000 0.550 185 P HA 0.155 nan 4.420 nan 0.000 0.234 185 P C 1.112 178.209 177.300 -0.337 0.000 1.167 185 P CA 1.020 63.927 63.100 -0.320 0.000 0.763 185 P CB -0.170 31.260 31.700 -0.449 0.000 0.835 186 F N -1.233 118.780 119.950 0.105 0.000 2.727 186 F HA 0.158 4.685 4.527 0.000 0.000 0.302 186 F C 1.040 176.810 175.800 -0.050 0.000 1.097 186 F CA -0.383 57.642 58.000 0.041 0.000 1.330 186 F CB -1.476 37.624 39.000 0.167 0.000 1.084 186 F HN -0.308 nan 8.300 nan 0.000 0.578 187 T N 1.737 116.334 114.554 0.072 0.000 2.866 187 T HA -0.067 4.283 4.350 0.000 0.000 0.293 187 T C 0.758 175.436 174.700 -0.037 0.000 1.005 187 T CA 0.348 62.457 62.100 0.015 0.000 1.162 187 T CB -0.380 68.486 68.868 -0.003 0.000 0.968 187 T HN 0.466 nan 8.240 nan 0.000 0.530 188 N N -0.131 118.542 118.700 -0.045 0.000 2.714 188 N HA -0.210 4.530 4.740 0.000 0.000 0.250 188 N C 0.179 175.611 175.510 -0.129 0.000 1.117 188 N CA -0.038 52.979 53.050 -0.056 0.000 0.719 188 N CB -0.779 37.699 38.487 -0.016 0.000 1.081 188 N HN 0.847 nan 8.380 nan 0.000 0.557 189 A N -0.173 122.480 122.820 -0.278 0.000 2.520 189 A HA 0.043 4.363 4.320 0.000 0.000 0.235 189 A C 0.913 178.239 177.584 -0.430 0.000 1.065 189 A CA 0.113 51.810 52.037 -0.567 0.000 0.764 189 A CB 0.098 18.340 19.000 -1.262 0.000 1.002 189 A HN 0.448 nan 8.150 nan 0.000 0.502 190 Y N 0.939 121.016 120.300 -0.372 0.000 2.403 190 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 190 Y C 1.655 177.453 175.900 -0.170 0.000 1.143 190 Y CA 1.311 59.336 58.100 -0.126 0.000 1.257 190 Y CB -0.267 38.204 38.460 0.018 0.000 0.984 190 Y HN 0.892 nan 8.280 nan 0.000 0.550 191 F N -0.929 118.884 119.950 -0.230 0.000 2.780 191 F HA 0.184 4.711 4.527 0.000 0.000 0.299 191 F C 0.320 176.005 175.800 -0.193 0.000 1.146 191 F CA -0.433 57.250 58.000 -0.528 0.000 1.428 191 F CB -1.131 37.246 39.000 -1.038 0.000 1.115 191 F HN -0.257 nan 8.300 nan 0.000 0.583 192 L N 2.010 123.161 121.223 -0.119 0.000 2.455 192 L HA 0.327 4.667 4.340 0.000 0.000 0.272 192 L C 1.470 178.368 176.870 0.046 0.000 1.174 192 L CA 0.747 55.593 54.840 0.010 0.000 0.869 192 L CB 0.180 42.204 42.059 -0.057 0.000 1.130 192 L HN 0.616 nan 8.230 nan 0.000 0.474 193 G N 1.975 110.813 108.800 0.063 0.000 2.176 193 G HA2 -0.058 3.902 3.960 0.000 0.000 0.253 193 G HA3 -0.058 3.902 3.960 0.000 0.000 0.253 193 G C 0.551 175.488 174.900 0.061 0.000 0.979 193 G CA 0.012 45.142 45.100 0.049 0.000 0.641 193 G HN 1.501 nan 8.290 nan 0.000 0.530 194 G N -1.175 107.677 108.800 0.088 0.000 2.692 194 G HA2 0.396 4.356 3.960 0.000 0.000 0.686 194 G HA3 0.396 4.356 3.960 0.000 0.000 0.686 194 G C -0.898 174.106 174.900 0.173 0.000 1.243 194 G CA 0.428 45.598 45.100 0.116 0.000 0.782 194 G HN 1.938 nan 8.290 nan 0.000 0.625 195 H N 3.098 122.243 119.070 0.126 0.000 3.099 195 H HA 0.425 4.981 4.556 0.000 0.000 0.342 195 H C -1.807 173.678 175.328 0.262 0.000 1.054 195 H CA -0.794 55.368 56.048 0.191 0.000 1.328 195 H CB 2.533 32.444 29.762 0.248 0.000 1.876 195 H HN 0.335 nan 8.280 nan 0.000 0.495 196 P HA -0.048 nan 4.420 nan 0.000 0.222 196 P C 0.880 178.477 177.300 0.495 0.000 1.147 196 P CA 1.114 64.410 63.100 0.327 0.000 0.790 196 P CB 0.185 31.989 31.700 0.173 0.000 0.780 197 A N -1.910 121.249 122.820 0.564 0.000 2.208 197 A HA 0.020 4.340 4.320 0.000 0.000 0.209 197 A C 0.350 177.921 177.584 -0.021 0.000 1.161 197 A CA 0.080 52.308 52.037 0.319 0.000 0.782 197 A CB -0.879 18.273 19.000 0.253 0.000 0.816 197 A HN 0.102 nan 8.150 nan 0.000 0.477 198 Y N -0.869 119.536 120.300 0.176 0.000 2.341 198 Y HA 0.400 4.950 4.550 0.000 0.000 0.340 198 Y C 0.481 176.551 175.900 0.284 0.000 0.997 198 Y CA -0.286 57.904 58.100 0.151 0.000 1.149 198 Y CB 0.748 39.298 38.460 0.150 0.000 1.171 198 Y HN 0.269 nan 8.280 nan 0.000 0.494 199 Y N 0.894 121.318 120.300 0.207 0.000 2.444 199 Y HA 0.255 4.805 4.550 0.000 0.000 0.252 199 Y C 0.552 176.430 175.900 -0.036 0.000 1.091 199 Y CA -0.720 57.358 58.100 -0.038 0.000 1.276 199 Y CB -0.077 38.137 38.460 -0.410 0.000 1.170 199 Y HN 0.352 nan 8.280 nan 0.000 0.517 200 L N 2.134 123.471 121.223 0.190 0.000 2.439 200 L HA 0.105 4.445 4.340 0.000 0.000 0.269 200 L C 0.346 177.263 176.870 0.078 0.000 1.179 200 L CA -0.427 54.481 54.840 0.113 0.000 0.828 200 L CB 0.289 42.431 42.059 0.138 0.000 1.106 200 L HN 0.181 nan 8.230 nan 0.000 0.467 201 D N 1.824 122.248 120.400 0.041 0.000 2.360 201 D HA 0.120 4.760 4.640 0.000 0.000 0.242 201 D C -2.098 174.205 176.300 0.006 0.000 1.184 201 D CA -1.891 52.122 54.000 0.022 0.000 0.930 201 D CB 0.304 41.109 40.800 0.009 0.000 1.161 201 D HN 0.141 nan 8.370 nan 0.000 0.447 202 P HA -0.136 nan 4.420 nan 0.000 0.216 202 P C 0.860 178.140 177.300 -0.032 0.000 1.150 202 P CA 1.410 64.496 63.100 -0.025 0.000 0.837 202 P CB 0.170 31.857 31.700 -0.020 0.000 0.786 203 E N -1.251 118.936 120.200 -0.022 0.000 2.072 203 E HA -0.104 4.246 4.350 0.000 0.000 0.191 203 E C 1.997 178.579 176.600 -0.030 0.000 0.985 203 E CA 1.495 57.879 56.400 -0.027 0.000 0.801 203 E CB -1.457 28.232 29.700 -0.018 0.000 0.750 203 E HN 0.197 nan 8.360 nan 0.000 0.452 204 T N 0.530 115.075 114.554 -0.015 0.000 2.821 204 T HA -0.102 4.248 4.350 0.000 0.000 0.267 204 T C 1.458 176.149 174.700 -0.015 0.000 1.046 204 T CA 1.361 63.458 62.100 -0.004 0.000 1.139 204 T CB -0.409 68.472 68.868 0.021 0.000 0.871 204 T HN 0.211 nan 8.240 nan 0.000 0.454 205 N N 0.890 119.572 118.700 -0.030 0.000 2.149 205 N HA -0.078 4.662 4.740 0.000 0.000 0.188 205 N C 1.679 177.128 175.510 -0.102 0.000 1.019 205 N CA 0.721 53.727 53.050 -0.073 0.000 0.857 205 N CB -0.244 38.176 38.487 -0.111 0.000 0.997 205 N HN 0.146 nan 8.380 nan 0.000 0.426 206 L N 1.185 122.354 121.223 -0.091 0.000 2.056 206 L HA -0.008 4.332 4.340 0.000 0.000 0.207 206 L C 1.701 178.494 176.870 -0.129 0.000 1.078 206 L CA 1.338 56.117 54.840 -0.102 0.000 0.749 206 L CB -0.467 41.545 42.059 -0.078 0.000 0.901 206 L HN 0.193 nan 8.230 nan 0.000 0.433 207 I N -0.120 120.366 120.570 -0.140 0.000 2.163 207 I HA -0.335 3.835 4.170 0.000 0.000 0.243 207 I C 2.600 178.526 176.117 -0.319 0.000 1.085 207 I CA 1.436 62.575 61.300 -0.268 0.000 1.347 207 I CB -0.754 37.147 38.000 -0.165 0.000 1.044 207 I HN 0.371 nan 8.210 nan 0.000 0.408 208 A N 0.148 122.919 122.820 -0.083 0.000 1.930 208 A HA -0.179 4.141 4.320 0.000 0.000 0.217 208 A C 2.381 180.026 177.584 0.102 0.000 1.175 208 A CA 2.313 54.405 52.037 0.091 0.000 0.627 208 A CB -1.047 18.016 19.000 0.104 0.000 0.815 208 A HN 0.400 nan 8.150 nan 0.000 0.443 209 T N 0.368 114.904 114.554 -0.030 0.000 2.746 209 T HA -0.020 4.330 4.350 0.000 0.000 0.267 209 T C 2.237 176.954 174.700 0.029 0.000 1.039 209 T CA 1.515 63.584 62.100 -0.050 0.000 1.142 209 T CB -0.462 68.304 68.868 -0.170 0.000 0.866 209 T HN 0.596 nan 8.240 nan 0.000 0.444 210 A N 1.593 124.385 122.820 -0.047 0.000 1.908 210 A HA -0.214 4.106 4.320 0.000 0.000 0.218 210 A C 2.086 179.743 177.584 0.121 0.000 1.181 210 A CA 1.717 53.747 52.037 -0.011 0.000 0.627 210 A CB -0.807 18.127 19.000 -0.111 0.000 0.818 210 A HN 0.515 nan 8.150 nan 0.000 0.445 211 H N -2.705 116.413 119.070 0.080 0.000 2.436 211 H HA -0.049 4.507 4.556 0.000 0.000 0.294 211 H C 1.788 176.995 175.328 -0.200 0.000 1.048 211 H CA 1.029 57.072 56.048 -0.008 0.000 1.353 211 H CB -0.790 29.003 29.762 0.053 0.000 1.414 211 H HN 0.729 nan 8.280 nan 0.000 0.536 212 Y N 1.431 121.706 120.300 -0.042 0.000 2.081 212 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 212 Y C 2.258 178.217 175.900 0.099 0.000 1.163 212 Y CA 1.563 59.669 58.100 0.011 0.000 1.135 212 Y CB -0.476 38.083 38.460 0.165 0.000 0.970 212 Y HN 0.049 nan 8.280 nan 0.000 0.498 213 L N 0.055 121.476 121.223 0.330 0.000 2.056 213 L HA -0.206 4.134 4.340 0.000 0.000 0.207 213 L C 2.579 179.484 176.870 0.058 0.000 1.078 213 L CA 1.832 56.787 54.840 0.192 0.000 0.749 213 L CB -0.671 41.479 42.059 0.151 0.000 0.901 213 L HN 0.311 nan 8.230 nan 0.000 0.433 214 E N 0.425 120.664 120.200 0.066 0.000 2.085 214 E HA -0.271 4.079 4.350 0.000 0.000 0.194 214 E C 2.195 178.715 176.600 -0.134 0.000 0.994 214 E CA 1.281 57.695 56.400 0.024 0.000 0.801 214 E CB -0.016 29.778 29.700 0.156 0.000 0.743 214 E HN 0.469 nan 8.360 nan 0.000 0.453 215 A N 0.801 123.502 122.820 -0.199 0.000 2.019 215 A HA -0.141 4.179 4.320 0.000 0.000 0.219 215 A C 2.146 179.637 177.584 -0.156 0.000 1.164 215 A CA 0.899 52.709 52.037 -0.377 0.000 0.644 215 A CB -0.548 18.184 19.000 -0.447 0.000 0.805 215 A HN 0.308 nan 8.150 nan 0.000 0.449 216 L N -1.213 119.945 121.223 -0.109 0.000 2.079 216 L HA -0.206 4.134 4.340 0.000 0.000 0.210 216 L C 2.873 179.640 176.870 -0.171 0.000 1.081 216 L CA 1.526 56.225 54.840 -0.235 0.000 0.752 216 L CB -0.376 41.530 42.059 -0.255 0.000 0.896 216 L HN 0.382 nan 8.230 nan 0.000 0.433 217 R N -0.845 119.566 120.500 -0.148 0.000 2.140 217 R HA -0.027 4.313 4.340 0.000 0.000 0.213 217 R C 2.148 178.349 176.300 -0.165 0.000 1.059 217 R CA 0.403 56.425 56.100 -0.129 0.000 1.000 217 R CB -0.174 30.069 30.300 -0.096 0.000 0.910 217 R HN 0.260 nan 8.270 nan 0.000 0.455 218 L N 2.204 123.264 121.223 -0.272 0.000 2.083 218 L HA -0.207 4.133 4.340 0.000 0.000 0.209 218 L C 1.964 178.689 176.870 -0.241 0.000 1.083 218 L CA 2.038 56.667 54.840 -0.352 0.000 0.752 218 L CB -0.551 41.042 42.059 -0.777 0.000 0.899 218 L HN 0.202 nan 8.230 nan 0.000 0.433 219 Q N -0.745 118.938 119.800 -0.196 0.000 2.226 219 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 219 Q C 1.838 177.881 176.000 0.072 0.000 0.975 219 Q CA 1.851 57.643 55.803 -0.019 0.000 0.866 219 Q CB -1.347 27.365 28.738 -0.044 0.000 0.915 219 Q HN 0.311 nan 8.270 nan 0.000 0.440 220 V N 0.999 120.899 119.914 -0.024 0.000 2.332 220 V HA -0.303 3.817 4.120 0.000 0.000 0.248 220 V C 2.161 178.224 176.094 -0.052 0.000 1.055 220 V CA 2.376 64.654 62.300 -0.037 0.000 1.038 220 V CB -0.551 31.236 31.823 -0.060 0.000 0.651 220 V HN 0.417 nan 8.190 nan 0.000 0.450 221 K N 0.091 120.451 120.400 -0.066 0.000 2.097 221 K HA -0.028 4.293 4.320 0.000 0.000 0.205 221 K C 2.301 178.860 176.600 -0.068 0.000 1.050 221 K CA 1.307 57.547 56.287 -0.078 0.000 0.938 221 K CB -0.415 32.029 32.500 -0.094 0.000 0.718 221 K HN 0.464 nan 8.250 nan 0.000 0.442 222 A N 1.380 124.189 122.820 -0.018 0.000 1.933 222 A HA -0.106 4.215 4.320 0.000 0.000 0.218 222 A C 2.317 179.903 177.584 0.004 0.000 1.175 222 A CA 1.840 53.898 52.037 0.035 0.000 0.628 222 A CB -0.600 18.487 19.000 0.145 0.000 0.814 222 A HN 0.327 nan 8.150 nan 0.000 0.444 223 A N -0.478 122.306 122.820 -0.059 0.000 1.929 223 A HA -0.069 4.251 4.320 0.000 0.000 0.216 223 A C 2.200 179.687 177.584 -0.161 0.000 1.176 223 A CA 1.396 53.276 52.037 -0.263 0.000 0.628 223 A CB -0.464 18.257 19.000 -0.465 0.000 0.816 223 A HN 0.529 nan 8.150 nan 0.000 0.444 224 R N -0.104 120.325 120.500 -0.119 0.000 2.105 224 R HA -0.159 4.181 4.340 0.000 0.000 0.239 224 R C 2.187 178.415 176.300 -0.120 0.000 1.135 224 R CA 1.444 57.480 56.100 -0.108 0.000 0.967 224 R CB -0.405 29.841 30.300 -0.091 0.000 0.861 224 R HN 0.439 nan 8.270 nan 0.000 0.442 225 A N 0.770 123.509 122.820 -0.135 0.000 1.940 225 A HA -0.206 4.114 4.320 0.000 0.000 0.219 225 A C 2.162 179.704 177.584 -0.070 0.000 1.176 225 A CA 1.761 53.695 52.037 -0.170 0.000 0.631 225 A CB -0.425 18.397 19.000 -0.295 0.000 0.814 225 A HN 0.387 nan 8.150 nan 0.000 0.446 226 M N -0.836 118.713 119.600 -0.085 0.000 2.229 226 M HA -0.083 4.397 4.480 0.000 0.000 0.264 226 M C 2.403 178.582 176.300 -0.202 0.000 1.063 226 M CA 1.262 56.483 55.300 -0.132 0.000 1.114 226 M CB -0.275 32.252 32.600 -0.122 0.000 1.387 226 M HN 0.461 nan 8.290 nan 0.000 0.420 227 A N -0.239 122.491 122.820 -0.150 0.000 2.066 227 A HA -0.026 4.294 4.320 0.000 0.000 0.218 227 A C 2.190 179.696 177.584 -0.130 0.000 1.157 227 A CA 0.857 52.820 52.037 -0.123 0.000 0.670 227 A CB -0.766 18.185 19.000 -0.081 0.000 0.804 227 A HN 0.275 nan 8.150 nan 0.000 0.453 228 V N -0.948 118.860 119.914 -0.176 0.000 2.252 228 V HA -0.276 3.844 4.120 0.000 0.000 0.249 228 V C 2.197 178.224 176.094 -0.112 0.000 1.056 228 V CA 2.355 64.542 62.300 -0.189 0.000 1.022 228 V CB -0.893 30.744 31.823 -0.311 0.000 0.641 228 V HN 0.609 nan 8.190 nan 0.000 0.445 229 F N 0.450 120.282 119.950 -0.195 0.000 2.530 229 F HA 0.331 4.859 4.527 0.000 0.000 0.292 229 F C 2.150 177.637 175.800 -0.522 0.000 1.109 229 F CA 0.444 58.239 58.000 -0.342 0.000 1.450 229 F CB -1.067 37.639 39.000 -0.491 0.000 1.114 229 F HN 0.183 nan 8.300 nan 0.000 0.560 230 G N -1.284 107.253 108.800 -0.438 0.000 3.337 230 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 230 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 230 G C 1.253 176.113 174.900 -0.066 0.000 1.131 230 G CA 0.556 45.299 45.100 -0.594 0.000 0.773 230 G HN 0.397 nan 8.290 nan 0.000 0.544 231 A N -0.335 122.469 122.820 -0.026 0.000 2.097 231 A HA -0.163 4.157 4.320 0.000 0.000 0.229 231 A C 0.795 178.391 177.584 0.020 0.000 0.571 231 A CA 1.883 53.944 52.037 0.041 0.000 1.156 231 A CB -1.641 17.423 19.000 0.108 0.000 1.413 231 A HN 1.379 nan 8.150 nan 0.000 0.705 232 K N -0.844 119.567 120.400 0.018 0.000 2.625 232 K HA 0.615 4.935 4.320 0.000 0.000 0.284 232 K C -1.155 175.446 176.600 0.001 0.000 0.984 232 K CA -0.094 56.198 56.287 0.008 0.000 0.865 232 K CB 0.875 33.394 32.500 0.032 0.000 1.468 232 K HN 0.752 nan 8.250 nan 0.000 0.407 233 N N 1.284 119.963 118.700 -0.035 0.000 2.310 233 N HA 0.483 5.223 4.740 0.000 0.000 0.292 233 N C -2.735 172.726 175.510 -0.082 0.000 1.049 233 N CA -1.161 51.852 53.050 -0.061 0.000 0.849 233 N CB 1.848 40.263 38.487 -0.119 0.000 1.532 233 N HN 0.499 nan 8.380 nan 0.000 0.479 234 P HA 0.307 nan 4.420 nan 0.000 0.277 234 P C -1.402 175.881 177.300 -0.029 0.000 1.240 234 P CA 0.246 63.263 63.100 -0.138 0.000 0.798 234 P CB 0.369 31.877 31.700 -0.320 0.000 0.979 235 H N -2.106 117.011 119.070 0.078 0.000 3.631 235 H HA -0.070 4.486 4.556 0.000 0.000 0.385 235 H C -0.038 175.373 175.328 0.139 0.000 1.180 235 H CA -0.139 55.977 56.048 0.114 0.000 1.265 235 H CB -1.364 28.449 29.762 0.085 0.000 1.465 235 H HN 0.636 nan 8.280 nan 0.000 0.415 236 T N 0.153 114.896 114.554 0.315 0.000 2.791 236 T HA 0.110 4.460 4.350 0.000 0.000 0.323 236 T C 0.672 175.574 174.700 0.336 0.000 1.082 236 T CA -0.155 62.133 62.100 0.314 0.000 1.084 236 T CB 1.973 71.082 68.868 0.403 0.000 0.992 236 T HN 0.640 nan 8.240 nan 0.000 0.547 237 Q N 0.945 120.967 119.800 0.370 0.000 3.712 237 Q HA 0.385 4.725 4.340 0.000 0.000 0.242 237 Q C -0.731 175.474 176.000 0.341 0.000 0.837 237 Q CA -0.538 55.442 55.803 0.294 0.000 0.826 237 Q CB 0.139 28.999 28.738 0.204 0.000 1.529 237 Q HN 0.872 nan 8.270 nan 0.000 0.405 238 F N -2.257 117.754 119.950 0.101 0.000 2.974 238 F HA 0.380 4.907 4.527 0.000 0.000 0.357 238 F C 0.051 175.889 175.800 0.064 0.000 1.114 238 F CA -0.412 57.629 58.000 0.069 0.000 1.099 238 F CB 0.429 39.451 39.000 0.036 0.000 1.205 238 F HN -0.006 nan 8.300 nan 0.000 0.535 239 T N 1.611 115.819 114.554 -0.577 0.000 2.875 239 T HA 0.716 5.066 4.350 0.000 0.000 0.284 239 T C -0.304 174.286 174.700 -0.184 0.000 0.995 239 T CA -0.251 61.548 62.100 -0.502 0.000 1.060 239 T CB 2.024 70.565 68.868 -0.546 0.000 0.967 239 T HN 0.546 nan 8.240 nan 0.000 0.476 240 V N -0.544 119.292 119.914 -0.131 0.000 3.078 240 V HA 0.708 4.828 4.120 0.000 0.000 0.311 240 V C -0.028 176.001 176.094 -0.107 0.000 1.138 240 V CA -1.447 60.830 62.300 -0.037 0.000 1.007 240 V CB 1.434 33.303 31.823 0.077 0.000 1.045 240 V HN 0.811 nan 8.190 nan 0.000 0.432 241 V N 2.725 122.548 119.914 -0.151 0.000 2.617 241 V HA 0.435 4.555 4.120 0.000 0.000 0.304 241 V C 1.740 177.637 176.094 -0.328 0.000 1.040 241 V CA 1.890 63.922 62.300 -0.446 0.000 1.149 241 V CB -0.110 31.111 31.823 -1.004 0.000 0.914 241 V HN 1.992 nan 8.190 nan 0.000 0.487 242 G N 2.677 111.292 108.800 -0.307 0.000 2.213 242 G HA2 0.091 4.051 3.960 0.000 0.000 0.236 242 G HA3 0.091 4.051 3.960 0.000 0.000 0.236 242 G C 0.675 175.580 174.900 0.007 0.000 0.991 242 G CA 0.089 45.158 45.100 -0.050 0.000 0.629 242 G HN 1.986 nan 8.290 nan 0.000 0.517 243 G N -1.929 106.847 108.800 -0.040 0.000 2.553 243 G HA2 0.589 4.549 3.960 0.000 0.000 0.106 243 G HA3 0.589 4.549 3.960 0.000 0.000 0.106 243 G C -0.312 174.547 174.900 -0.068 0.000 1.126 243 G CA 1.162 46.240 45.100 -0.037 0.000 1.075 243 G HN 1.939 nan 8.290 nan 0.000 0.472 244 V N -2.572 117.310 119.914 -0.053 0.000 3.160 244 V HA 0.874 4.994 4.120 0.000 0.000 0.310 244 V C 0.889 176.949 176.094 -0.055 0.000 1.181 244 V CA 0.758 63.033 62.300 -0.042 0.000 1.047 244 V CB 1.277 33.140 31.823 0.067 0.000 1.068 244 V HN 1.752 nan 8.190 nan 0.000 0.441 245 T N -2.823 111.735 114.554 0.007 0.000 3.001 245 T HA 0.073 4.423 4.350 0.000 0.000 0.251 245 T C 0.772 175.440 174.700 -0.053 0.000 1.040 245 T CA 0.781 62.879 62.100 -0.002 0.000 0.985 245 T CB -0.733 68.200 68.868 0.108 0.000 1.011 245 T HN 1.409 nan 8.240 nan 0.000 0.509 246 C N 2.094 121.375 119.300 -0.031 0.000 2.400 246 C HA 0.540 5.000 4.460 0.000 0.000 0.457 246 C C 1.361 176.305 174.990 -0.076 0.000 1.020 246 C CA -1.612 57.416 59.018 0.017 0.000 1.258 246 C CB -2.654 25.128 27.740 0.070 0.000 1.532 246 C HN 0.405 nan 8.230 nan 0.000 0.537 247 Y N 0.508 120.848 120.300 0.067 0.000 2.315 247 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 247 Y C 2.246 178.172 175.900 0.042 0.000 1.154 247 Y CA 2.147 60.276 58.100 0.049 0.000 1.229 247 Y CB -0.226 38.261 38.460 0.045 0.000 0.980 247 Y HN 0.574 nan 8.280 nan 0.000 0.540 248 D N -0.280 120.225 120.400 0.176 0.000 2.310 248 D HA -0.107 4.533 4.640 0.000 0.000 0.212 248 D C 2.023 178.393 176.300 0.116 0.000 0.965 248 D CA 0.909 54.991 54.000 0.136 0.000 0.879 248 D CB -0.142 40.736 40.800 0.129 0.000 0.921 248 D HN 0.288 nan 8.370 nan 0.000 0.510 249 A N -0.345 122.512 122.820 0.062 0.000 2.168 249 A HA -0.004 4.316 4.320 0.000 0.000 0.215 249 A C 2.088 179.642 177.584 -0.049 0.000 1.152 249 A CA 0.409 52.422 52.037 -0.040 0.000 0.716 249 A CB -0.470 18.276 19.000 -0.424 0.000 0.794 249 A HN 0.341 nan 8.150 nan 0.000 0.465 250 L N 0.364 121.592 121.223 0.010 0.000 2.395 250 L HA 0.001 4.341 4.340 0.000 0.000 0.218 250 L C 1.418 178.270 176.870 -0.030 0.000 1.130 250 L CA 0.668 55.496 54.840 -0.019 0.000 0.826 250 L CB -0.644 41.431 42.059 0.027 0.000 0.941 250 L HN 0.496 nan 8.230 nan 0.000 0.451 251 T N -3.541 111.033 114.554 0.032 0.000 2.907 251 T HA 0.158 4.508 4.350 0.000 0.000 0.298 251 T C -1.718 173.001 174.700 0.032 0.000 1.017 251 T CA -1.674 60.446 62.100 0.034 0.000 1.118 251 T CB 1.184 70.088 68.868 0.059 0.000 0.948 251 T HN -0.163 nan 8.240 nan 0.000 0.531 252 P HA -0.106 nan 4.420 nan 0.000 0.218 252 P C 1.405 178.738 177.300 0.055 0.000 1.148 252 P CA 1.055 64.166 63.100 0.018 0.000 0.822 252 P CB 0.054 31.756 31.700 0.003 0.000 0.784 253 Q N -0.949 118.886 119.800 0.059 0.000 2.046 253 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 253 Q C 2.326 178.385 176.000 0.098 0.000 0.975 253 Q CA 1.256 57.099 55.803 0.066 0.000 0.836 253 Q CB -0.493 28.277 28.738 0.053 0.000 0.896 253 Q HN 0.105 nan 8.270 nan 0.000 0.428 254 R N 0.344 120.925 120.500 0.135 0.000 2.075 254 R HA 0.004 4.344 4.340 0.000 0.000 0.232 254 R C 2.249 178.722 176.300 0.288 0.000 1.126 254 R CA 1.044 57.264 56.100 0.200 0.000 0.963 254 R CB -0.612 29.856 30.300 0.281 0.000 0.858 254 R HN 0.360 nan 8.270 nan 0.000 0.435 255 I N 0.737 121.491 120.570 0.307 0.000 2.208 255 I HA -0.272 3.899 4.170 0.000 0.000 0.245 255 I C 2.477 178.745 176.117 0.252 0.000 1.097 255 I CA 1.440 62.944 61.300 0.340 0.000 1.363 255 I CB -0.429 37.682 38.000 0.184 0.000 1.051 255 I HN 0.086 nan 8.210 nan 0.000 0.413 256 A N 0.088 123.003 122.820 0.158 0.000 1.933 256 A HA -0.262 4.058 4.320 0.000 0.000 0.218 256 A C 2.330 179.982 177.584 0.112 0.000 1.175 256 A CA 1.887 53.997 52.037 0.122 0.000 0.628 256 A CB -0.594 18.452 19.000 0.076 0.000 0.814 256 A HN 0.515 nan 8.150 nan 0.000 0.444 257 E N -1.262 119.000 120.200 0.103 0.000 2.072 257 E HA -0.193 4.157 4.350 0.000 0.000 0.191 257 E C 1.783 178.404 176.600 0.035 0.000 0.985 257 E CA 1.222 57.653 56.400 0.052 0.000 0.801 257 E CB -0.268 29.453 29.700 0.035 0.000 0.750 257 E HN 0.597 nan 8.360 nan 0.000 0.452 258 F N 1.990 121.880 119.950 -0.101 0.000 2.069 258 F HA -0.220 4.307 4.527 0.000 0.000 0.298 258 F C 2.295 178.111 175.800 0.027 0.000 1.113 258 F CA 2.259 60.157 58.000 -0.170 0.000 1.214 258 F CB -0.234 38.509 39.000 -0.427 0.000 0.978 258 F HN 0.063 nan 8.300 nan 0.000 0.474 259 E N 0.102 120.447 120.200 0.242 0.000 2.118 259 E HA -0.225 4.125 4.350 0.000 0.000 0.195 259 E C 2.222 178.930 176.600 0.180 0.000 0.992 259 E CA 1.088 57.664 56.400 0.294 0.000 0.804 259 E CB -0.344 29.534 29.700 0.296 0.000 0.741 259 E HN 0.493 nan 8.360 nan 0.000 0.458 260 A N 0.775 123.632 122.820 0.063 0.000 1.902 260 A HA -0.138 4.182 4.320 0.000 0.000 0.217 260 A C 2.171 179.709 177.584 -0.076 0.000 1.181 260 A CA 1.130 53.163 52.037 -0.007 0.000 0.623 260 A CB -0.589 18.405 19.000 -0.010 0.000 0.818 260 A HN 0.307 nan 8.150 nan 0.000 0.443 261 L N -2.353 118.800 121.223 -0.116 0.000 2.056 261 L HA -0.175 4.165 4.340 0.000 0.000 0.207 261 L C 2.517 179.280 176.870 -0.179 0.000 1.078 261 L CA 1.559 56.302 54.840 -0.162 0.000 0.749 261 L CB -0.531 41.406 42.059 -0.205 0.000 0.901 261 L HN 0.797 nan 8.230 nan 0.000 0.433 262 W N 1.526 122.570 121.300 -0.427 0.000 2.355 262 W HA -0.204 4.456 4.660 0.000 0.000 0.309 262 W C 2.398 178.815 176.519 -0.170 0.000 1.206 262 W CA 1.374 58.494 57.345 -0.375 0.000 1.284 262 W CB -0.159 28.997 29.460 -0.507 0.000 1.145 262 W HN -0.118 nan 8.180 nan 0.000 0.502 263 K N 0.044 120.098 120.400 -0.578 0.000 2.063 263 K HA -0.259 4.061 4.320 0.000 0.000 0.208 263 K C 2.078 178.393 176.600 -0.476 0.000 1.048 263 K CA 1.986 57.796 56.287 -0.794 0.000 0.928 263 K CB -0.455 31.800 32.500 -0.409 0.000 0.713 263 K HN 0.325 nan 8.250 nan 0.000 0.442 264 E N 0.085 120.117 120.200 -0.280 0.000 2.106 264 E HA -0.133 4.217 4.350 0.000 0.000 0.192 264 E C 1.598 178.125 176.600 -0.123 0.000 0.984 264 E CA 1.327 57.629 56.400 -0.165 0.000 0.806 264 E CB 0.198 29.830 29.700 -0.114 0.000 0.750 264 E HN 0.178 nan 8.360 nan 0.000 0.458 265 T N 0.836 115.299 114.554 -0.151 0.000 2.777 265 T HA -0.164 4.186 4.350 0.000 0.000 0.266 265 T C 1.772 176.457 174.700 -0.026 0.000 1.040 265 T CA 1.462 63.530 62.100 -0.053 0.000 1.141 265 T CB -0.170 68.680 68.868 -0.029 0.000 0.868 265 T HN 0.151 nan 8.240 nan 0.000 0.444 266 K N 1.133 121.397 120.400 -0.227 0.000 2.063 266 K HA -0.056 4.264 4.320 0.000 0.000 0.208 266 K C 2.482 179.010 176.600 -0.120 0.000 1.048 266 K CA 1.240 57.407 56.287 -0.200 0.000 0.928 266 K CB -0.329 31.869 32.500 -0.504 0.000 0.713 266 K HN 0.273 nan 8.250 nan 0.000 0.442 267 A N 0.675 123.404 122.820 -0.151 0.000 1.908 267 A HA -0.181 4.139 4.320 0.000 0.000 0.218 267 A C 2.006 179.574 177.584 -0.026 0.000 1.181 267 A CA 1.442 53.422 52.037 -0.093 0.000 0.627 267 A CB -0.828 18.112 19.000 -0.099 0.000 0.818 267 A HN 0.532 nan 8.150 nan 0.000 0.445 268 F N 0.539 120.437 119.950 -0.085 0.000 2.134 268 F HA -0.149 4.378 4.527 0.000 0.000 0.299 268 F C 2.268 178.082 175.800 0.024 0.000 1.097 268 F CA 1.875 59.847 58.000 -0.046 0.000 1.264 268 F CB -0.194 38.781 39.000 -0.042 0.000 1.001 268 F HN 0.038 nan 8.300 nan 0.000 0.479 269 V N 0.526 120.555 119.914 0.191 0.000 2.252 269 V HA -0.349 3.771 4.120 0.000 0.000 0.249 269 V C 2.034 178.107 176.094 -0.036 0.000 1.056 269 V CA 2.367 64.770 62.300 0.172 0.000 1.022 269 V CB -0.697 31.247 31.823 0.201 0.000 0.641 269 V HN 0.307 nan 8.190 nan 0.000 0.445 270 D N -0.442 119.920 120.400 -0.064 0.000 2.149 270 D HA -0.106 4.534 4.640 0.000 0.000 0.201 270 D C 2.177 178.393 176.300 -0.141 0.000 0.972 270 D CA 1.207 55.147 54.000 -0.101 0.000 0.835 270 D CB -0.089 40.663 40.800 -0.080 0.000 0.966 270 D HN 0.587 nan 8.370 nan 0.000 0.476 271 E N -0.539 119.557 120.200 -0.173 0.000 2.415 271 E HA 0.064 4.414 4.350 0.000 0.000 0.197 271 E C 1.450 177.879 176.600 -0.286 0.000 1.007 271 E CA 0.064 56.349 56.400 -0.191 0.000 0.890 271 E CB 1.167 30.770 29.700 -0.161 0.000 0.891 271 E HN 0.064 nan 8.360 nan 0.000 0.496 272 V N -0.403 119.243 119.914 -0.447 0.000 3.134 272 V HA -0.072 4.048 4.120 0.000 0.000 0.222 272 V C 1.546 177.453 176.094 -0.312 0.000 1.247 272 V CA 0.259 62.176 62.300 -0.638 0.000 1.281 272 V CB -0.552 30.467 31.823 -1.340 0.000 1.169 272 V HN 0.156 nan 8.190 nan 0.000 0.512 273 Y N 1.636 121.673 120.300 -0.438 0.000 2.089 273 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 273 Y C 2.325 178.040 175.900 -0.309 0.000 1.139 273 Y CA 1.645 59.629 58.100 -0.194 0.000 1.123 273 Y CB -0.477 37.956 38.460 -0.045 0.000 0.980 273 Y HN 0.106 nan 8.280 nan 0.000 0.493 274 I N 0.923 121.263 120.570 -0.384 0.000 2.252 274 I HA -0.162 4.008 4.170 0.000 0.000 0.245 274 I C -0.459 175.478 176.117 -0.299 0.000 1.102 274 I CA 1.135 62.139 61.300 -0.492 0.000 1.385 274 I CB -2.679 35.087 38.000 -0.391 0.000 1.064 274 I HN 0.174 nan 8.210 nan 0.000 0.414 275 P HA -0.121 nan 4.420 nan 0.000 0.216 275 P C 1.144 178.405 177.300 -0.065 0.000 1.150 275 P CA 1.382 64.414 63.100 -0.113 0.000 0.837 275 P CB 0.054 31.706 31.700 -0.079 0.000 0.786 276 D N -0.978 119.412 120.400 -0.016 0.000 2.117 276 D HA -0.123 4.517 4.640 0.000 0.000 0.198 276 D C 1.842 178.137 176.300 -0.008 0.000 0.982 276 D CA 0.807 54.865 54.000 0.097 0.000 0.828 276 D CB -0.921 40.081 40.800 0.337 0.000 0.967 276 D HN 0.020 nan 8.370 nan 0.000 0.464 277 L N 0.611 121.661 121.223 -0.287 0.000 2.043 277 L HA -0.150 4.190 4.340 0.000 0.000 0.212 277 L C 2.035 178.779 176.870 -0.209 0.000 1.075 277 L CA 1.558 56.149 54.840 -0.416 0.000 0.752 277 L CB -0.564 41.068 42.059 -0.712 0.000 0.891 277 L HN 0.036 nan 8.230 nan 0.000 0.432 278 L N -2.146 118.967 121.223 -0.183 0.000 2.109 278 L HA -0.133 4.207 4.340 0.000 0.000 0.207 278 L C 2.531 179.363 176.870 -0.063 0.000 1.086 278 L CA 0.738 55.504 54.840 -0.124 0.000 0.760 278 L CB -0.654 41.332 42.059 -0.123 0.000 0.910 278 L HN 0.129 nan 8.230 nan 0.000 0.437 279 V N -0.425 119.469 119.914 -0.034 0.000 2.358 279 V HA -0.215 3.905 4.120 0.000 0.000 0.246 279 V C 2.376 178.486 176.094 0.026 0.000 1.047 279 V CA 1.461 63.763 62.300 0.003 0.000 1.035 279 V CB 0.318 32.155 31.823 0.023 0.000 0.658 279 V HN 0.177 nan 8.190 nan 0.000 0.452 280 V N 0.164 120.095 119.914 0.029 0.000 2.358 280 V HA -0.185 3.935 4.120 0.000 0.000 0.246 280 V C 2.699 178.820 176.094 0.044 0.000 1.047 280 V CA 1.893 64.221 62.300 0.048 0.000 1.035 280 V CB -1.125 30.669 31.823 -0.049 0.000 0.658 280 V HN 0.588 nan 8.190 nan 0.000 0.452 281 A N 0.119 122.909 122.820 -0.050 0.000 1.933 281 A HA -0.118 4.202 4.320 0.000 0.000 0.218 281 A C 2.398 180.014 177.584 0.053 0.000 1.175 281 A CA 2.045 54.065 52.037 -0.029 0.000 0.628 281 A CB -0.723 18.230 19.000 -0.079 0.000 0.814 281 A HN 0.572 nan 8.150 nan 0.000 0.444 282 A N -0.350 122.485 122.820 0.024 0.000 1.969 282 A HA 0.224 4.544 4.320 0.000 0.000 0.218 282 A C 2.364 179.976 177.584 0.046 0.000 1.169 282 A CA 1.774 53.827 52.037 0.026 0.000 0.635 282 A CB -0.746 18.255 19.000 0.001 0.000 0.810 282 A HN 1.037 nan 8.150 nan 0.000 0.445 283 A N -2.327 120.526 122.820 0.055 0.000 2.119 283 A HA 0.142 4.462 4.320 0.000 0.000 0.216 283 A C 1.090 178.660 177.584 -0.024 0.000 1.152 283 A CA 0.726 52.754 52.037 -0.014 0.000 0.708 283 A CB -0.386 18.579 19.000 -0.058 0.000 0.805 283 A HN 0.550 nan 8.150 nan 0.000 0.460 284 Y N -0.903 119.526 120.300 0.214 0.000 2.699 284 Y HA 0.273 4.823 4.550 0.000 0.000 0.282 284 Y C 1.398 177.506 175.900 0.348 0.000 1.058 284 Y CA -0.477 57.847 58.100 0.374 0.000 1.194 284 Y CB 0.382 38.964 38.460 0.203 0.000 1.193 284 Y HN 0.139 nan 8.280 nan 0.000 0.562 285 K N 0.591 121.172 120.400 0.303 0.000 2.280 285 K HA -0.165 4.155 4.320 0.000 0.000 0.202 285 K C 1.343 178.045 176.600 0.169 0.000 1.047 285 K CA 1.528 57.927 56.287 0.186 0.000 0.942 285 K CB 0.099 32.649 32.500 0.083 0.000 0.739 285 K HN 0.539 nan 8.250 nan 0.000 0.457 286 D N -0.507 120.028 120.400 0.224 0.000 2.265 286 D HA -0.209 4.431 4.640 0.000 0.000 0.208 286 D C 0.976 177.174 176.300 -0.169 0.000 0.977 286 D CA 0.815 54.843 54.000 0.047 0.000 0.871 286 D CB -0.648 40.235 40.800 0.139 0.000 0.925 286 D HN 0.276 nan 8.370 nan 0.000 0.485 287 W N 1.746 123.118 121.300 0.120 0.000 3.077 287 W HA 0.064 4.725 4.660 0.000 0.000 0.245 287 W C 1.925 178.441 176.519 -0.005 0.000 1.316 287 W CA 1.107 58.525 57.345 0.121 0.000 1.537 287 W CB -0.335 29.287 29.460 0.270 0.000 1.131 287 W HN 0.077 nan 8.180 nan 0.000 0.695 288 T N -3.168 111.405 114.554 0.033 0.000 3.072 288 T HA -0.135 4.215 4.350 0.000 0.000 0.266 288 T C 1.333 175.948 174.700 -0.142 0.000 1.127 288 T CA 0.948 63.033 62.100 -0.025 0.000 1.107 288 T CB -0.062 68.789 68.868 -0.028 0.000 0.910 288 T HN 0.285 nan 8.240 nan 0.000 0.513 289 Q N -0.320 119.223 119.800 -0.429 0.000 2.319 289 Q HA 0.253 4.593 4.340 0.000 0.000 0.209 289 Q C -0.816 174.852 176.000 -0.553 0.000 0.884 289 Q CA -0.005 55.470 55.803 -0.547 0.000 0.938 289 Q CB 0.464 28.739 28.738 -0.772 0.000 1.098 289 Q HN 0.621 nan 8.270 nan 0.000 0.517 290 Y N -0.931 119.321 120.300 -0.079 0.000 2.536 290 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 290 Y C 1.002 176.965 175.900 0.105 0.000 1.000 290 Y CA -1.382 56.683 58.100 -0.058 0.000 1.051 290 Y CB 1.460 39.741 38.460 -0.298 0.000 1.259 290 Y HN 0.049 nan 8.280 nan 0.000 0.468 291 G N 0.356 109.335 108.800 0.299 0.000 2.198 291 G HA2 -0.111 3.849 3.960 0.000 0.000 0.257 291 G HA3 -0.111 3.849 3.960 0.000 0.000 0.257 291 G C 0.361 175.416 174.900 0.259 0.000 1.042 291 G CA -0.037 45.237 45.100 0.290 0.000 0.791 291 G HN 1.180 nan 8.290 nan 0.000 0.502 292 G N -0.697 108.244 108.800 0.236 0.000 2.572 292 G HA2 0.781 4.741 3.960 0.000 0.000 0.261 292 G HA3 0.781 4.741 3.960 0.000 0.000 0.261 292 G C 0.369 175.418 174.900 0.248 0.000 1.197 292 G CA 0.857 46.115 45.100 0.263 0.000 0.870 292 G HN 1.495 nan 8.290 nan 0.000 0.548 293 T N -2.259 112.461 114.554 0.276 0.000 2.865 293 T HA 0.510 4.860 4.350 0.000 0.000 0.294 293 T C -0.223 174.515 174.700 0.063 0.000 1.119 293 T CA -0.720 61.464 62.100 0.140 0.000 1.007 293 T CB 2.431 71.360 68.868 0.101 0.000 1.225 293 T HN 0.229 nan 8.240 nan 0.000 0.515 294 D N 0.175 120.516 120.400 -0.099 0.000 2.394 294 D HA 0.188 4.829 4.640 0.000 0.000 0.226 294 D C -0.010 176.168 176.300 -0.203 0.000 0.990 294 D CA 0.594 54.545 54.000 -0.081 0.000 0.902 294 D CB 0.234 41.013 40.800 -0.035 0.000 1.038 294 D HN 0.500 nan 8.370 nan 0.000 0.499 295 N N 0.071 118.467 118.700 -0.508 0.000 2.240 295 N HA 0.407 5.147 4.740 0.000 0.000 0.302 295 N C -1.150 173.781 175.510 -0.965 0.000 1.106 295 N CA -0.379 52.377 53.050 -0.491 0.000 0.778 295 N CB 2.018 40.400 38.487 -0.176 0.000 1.431 295 N HN -0.135 nan 8.380 nan 0.000 0.479 296 F N 0.623 120.452 119.950 -0.203 0.000 2.569 296 F HA 0.581 5.108 4.527 0.000 0.000 0.312 296 F C -0.137 175.446 175.800 -0.362 0.000 1.109 296 F CA -0.813 57.074 58.000 -0.187 0.000 0.919 296 F CB 2.144 41.123 39.000 -0.035 0.000 1.211 296 F HN 0.222 nan 8.300 nan 0.000 0.446 297 I N 1.581 121.989 120.570 -0.270 0.000 2.686 297 I HA 0.705 4.875 4.170 0.000 0.000 0.295 297 I C -1.180 174.643 176.117 -0.489 0.000 1.114 297 I CA 0.017 61.027 61.300 -0.484 0.000 1.038 297 I CB 2.289 39.823 38.000 -0.778 0.000 1.238 297 I HN 0.640 nan 8.210 nan 0.000 0.420 298 T N 5.484 119.766 114.554 -0.453 0.000 2.932 298 T HA 0.485 4.835 4.350 0.000 0.000 0.318 298 T C -0.163 174.376 174.700 -0.269 0.000 1.265 298 T CA -0.309 61.549 62.100 -0.404 0.000 1.036 298 T CB 0.977 69.715 68.868 -0.217 0.000 1.209 298 T HN 0.476 nan 8.240 nan 0.000 0.484 299 F N 1.701 121.410 119.950 -0.401 0.000 2.720 299 F HA 0.412 4.939 4.527 0.000 0.000 0.301 299 F C 1.641 177.308 175.800 -0.221 0.000 1.103 299 F CA -0.160 57.571 58.000 -0.448 0.000 1.291 299 F CB 0.753 39.523 39.000 -0.383 0.000 1.086 299 F HN 0.930 nan 8.300 nan 0.000 0.592 300 G N 1.973 110.812 108.800 0.065 0.000 2.733 300 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 300 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 300 G C -1.329 173.644 174.900 0.122 0.000 1.373 300 G CA -0.735 44.438 45.100 0.121 0.000 0.838 300 G HN 0.223 nan 8.290 nan 0.000 0.588 301 E N -0.887 119.422 120.200 0.181 0.000 2.407 301 E HA 0.700 5.050 4.350 0.000 0.000 0.279 301 E C -0.248 176.392 176.600 0.067 0.000 1.012 301 E CA -0.559 55.818 56.400 -0.038 0.000 0.800 301 E CB 0.719 30.270 29.700 -0.248 0.000 1.276 301 E HN 1.647 nan 8.360 nan 0.000 0.452 302 F N 0.406 120.476 119.950 0.200 0.000 2.561 302 F HA -0.137 4.390 4.527 0.000 0.000 0.427 302 F C -2.115 173.772 175.800 0.145 0.000 1.139 302 F CA 0.120 58.231 58.000 0.186 0.000 1.360 302 F CB -1.039 38.115 39.000 0.257 0.000 1.972 302 F HN 0.220 nan 8.300 nan 0.000 0.767 303 P HA 0.094 nan 4.420 nan 0.000 0.274 303 P C 0.318 177.666 177.300 0.080 0.000 1.231 303 P CA -0.237 62.928 63.100 0.109 0.000 0.790 303 P CB 1.316 33.042 31.700 0.043 0.000 0.951 304 K N 0.314 120.756 120.400 0.070 0.000 2.242 304 K HA 0.053 4.374 4.320 0.000 0.000 0.200 304 K C 0.244 176.853 176.600 0.015 0.000 1.050 304 K CA 0.960 57.259 56.287 0.020 0.000 0.981 304 K CB 0.099 32.633 32.500 0.055 0.000 0.795 304 K HN 0.508 nan 8.250 nan 0.000 0.477 305 D N 0.942 121.373 120.400 0.053 0.000 2.549 305 D HA 0.081 4.721 4.640 0.000 0.000 0.251 305 D C 0.458 176.811 176.300 0.089 0.000 1.153 305 D CA -0.078 53.977 54.000 0.091 0.000 0.861 305 D CB 1.280 42.148 40.800 0.113 0.000 1.207 305 D HN -0.176 nan 8.370 nan 0.000 0.543 306 E N 2.530 122.783 120.200 0.089 0.000 2.401 306 E HA -0.155 4.195 4.350 0.000 0.000 0.199 306 E C 0.374 176.882 176.600 -0.153 0.000 1.023 306 E CA 0.797 57.174 56.400 -0.038 0.000 0.859 306 E CB 0.174 29.816 29.700 -0.097 0.000 0.780 306 E HN 0.621 nan 8.360 nan 0.000 0.523 307 Y N -0.168 120.110 120.300 -0.036 0.000 2.485 307 Y HA 0.149 4.699 4.550 0.000 0.000 0.260 307 Y C 0.239 176.157 175.900 0.030 0.000 1.173 307 Y CA -0.329 57.765 58.100 -0.010 0.000 1.252 307 Y CB 0.786 39.250 38.460 0.007 0.000 1.123 307 Y HN -0.189 nan 8.280 nan 0.000 0.524 308 D N -0.080 120.397 120.400 0.128 0.000 2.402 308 D HA 0.229 4.869 4.640 0.000 0.000 0.252 308 D C 0.563 176.896 176.300 0.055 0.000 1.294 308 D CA -0.129 53.927 54.000 0.093 0.000 0.948 308 D CB 0.819 41.678 40.800 0.100 0.000 1.202 308 D HN 0.096 nan 8.370 nan 0.000 0.561 309 L N 2.676 123.914 121.223 0.026 0.000 2.187 309 L HA -0.100 4.240 4.340 0.000 0.000 0.213 309 L C 1.436 178.327 176.870 0.035 0.000 1.100 309 L CA 0.931 55.776 54.840 0.008 0.000 0.765 309 L CB -0.277 41.751 42.059 -0.051 0.000 0.904 309 L HN 0.368 nan 8.230 nan 0.000 0.437 310 N N -0.744 117.980 118.700 0.040 0.000 2.521 310 N HA -0.093 4.647 4.740 0.000 0.000 0.188 310 N C 1.637 177.177 175.510 0.050 0.000 1.146 310 N CA 0.631 53.708 53.050 0.044 0.000 0.893 310 N CB 0.164 38.675 38.487 0.040 0.000 0.975 310 N HN 0.257 nan 8.380 nan 0.000 0.451 311 S N -0.166 115.570 115.700 0.060 0.000 2.593 311 S HA 0.133 4.603 4.470 0.000 0.000 0.217 311 S C 0.657 175.312 174.600 0.092 0.000 0.966 311 S CA -0.325 57.917 58.200 0.070 0.000 0.914 311 S CB 0.191 63.434 63.200 0.073 0.000 0.776 311 S HN 0.119 nan 8.310 nan 0.000 0.523 312 R N 0.050 120.609 120.500 0.098 0.000 2.490 312 R HA 0.341 4.681 4.340 0.000 0.000 0.278 312 R C 0.723 177.114 176.300 0.151 0.000 1.069 312 R CA -0.382 55.805 56.100 0.146 0.000 1.080 312 R CB 0.247 30.626 30.300 0.133 0.000 1.030 312 R HN 0.272 nan 8.270 nan 0.000 0.491 313 F N 1.876 121.818 119.950 -0.014 0.000 2.126 313 F HA -0.082 4.445 4.527 0.000 0.000 0.299 313 F C 0.013 175.679 175.800 -0.223 0.000 1.096 313 F CA 1.277 59.113 58.000 -0.274 0.000 1.255 313 F CB 0.165 38.738 39.000 -0.712 0.000 0.997 313 F HN 0.266 nan 8.300 nan 0.000 0.479 314 F N 1.588 121.611 119.950 0.121 0.000 2.420 314 F HA 0.419 4.946 4.527 0.000 0.000 0.342 314 F C 0.251 176.064 175.800 0.021 0.000 1.113 314 F CA -1.080 56.911 58.000 -0.015 0.000 1.059 314 F CB 0.870 39.864 39.000 -0.010 0.000 1.128 314 F HN -0.359 nan 8.300 nan 0.000 0.475 315 K N 4.234 124.741 120.400 0.179 0.000 2.095 315 K HA 0.429 4.749 4.320 0.000 0.000 0.252 315 K C -2.447 174.195 176.600 0.069 0.000 0.977 315 K CA -1.766 54.581 56.287 0.100 0.000 0.900 315 K CB 1.095 33.634 32.500 0.066 0.000 1.060 315 K HN 0.288 nan 8.250 nan 0.000 0.449 316 P HA 0.187 nan 4.420 nan 0.000 0.274 316 P C -0.418 176.883 177.300 0.003 0.000 1.246 316 P CA -0.197 62.900 63.100 -0.005 0.000 0.795 316 P CB 1.014 32.712 31.700 -0.004 0.000 1.006 317 G N -1.279 107.492 108.800 -0.048 0.000 2.356 317 G HA2 0.464 4.424 3.960 0.000 0.000 0.294 317 G HA3 0.464 4.424 3.960 0.000 0.000 0.294 317 G C -2.143 172.666 174.900 -0.151 0.000 1.423 317 G CA -0.460 44.617 45.100 -0.039 0.000 0.806 317 G HN 0.383 nan 8.290 nan 0.000 0.527 318 V N -0.254 119.553 119.914 -0.178 0.000 2.686 318 V HA 0.731 4.851 4.120 0.000 0.000 0.306 318 V C -0.526 175.327 176.094 -0.401 0.000 1.065 318 V CA -0.696 61.376 62.300 -0.381 0.000 0.894 318 V CB 1.723 33.256 31.823 -0.484 0.000 1.004 318 V HN 0.769 nan 8.190 nan 0.000 0.424 319 V N 4.750 124.358 119.914 -0.510 0.000 2.638 319 V HA 0.593 4.713 4.120 0.000 0.000 0.306 319 V C -1.065 174.696 176.094 -0.555 0.000 1.052 319 V CA -0.555 61.444 62.300 -0.502 0.000 0.885 319 V CB 1.965 33.370 31.823 -0.696 0.000 0.999 319 V HN 0.681 nan 8.190 nan 0.000 0.424 320 F N 2.720 122.614 119.950 -0.093 0.000 2.443 320 F HA 0.525 5.052 4.527 0.000 0.000 0.335 320 F C 0.904 176.671 175.800 -0.056 0.000 1.104 320 F CA -1.071 56.902 58.000 -0.045 0.000 1.013 320 F CB 1.559 40.558 39.000 -0.001 0.000 1.136 320 F HN 0.484 nan 8.300 nan 0.000 0.470 321 K N 2.870 123.351 120.400 0.136 0.000 3.071 321 K HA -0.287 4.033 4.320 0.000 0.000 0.262 321 K C 0.141 176.753 176.600 0.020 0.000 0.977 321 K CA 0.732 57.057 56.287 0.063 0.000 0.721 321 K CB -1.174 31.366 32.500 0.066 0.000 1.293 321 K HN 0.787 nan 8.250 nan 0.000 0.475 322 R N -1.589 118.931 120.500 0.033 0.000 3.758 322 R HA -0.197 4.143 4.340 0.000 0.000 0.299 322 R C -0.262 176.069 176.300 0.052 0.000 1.182 322 R CA 1.243 57.379 56.100 0.061 0.000 0.809 322 R CB -1.303 28.869 30.300 -0.214 0.000 1.249 322 R HN 0.400 nan 8.270 nan 0.000 0.497 323 D N 0.122 120.476 120.400 -0.077 0.000 2.558 323 D HA 0.103 4.743 4.640 0.000 0.000 0.221 323 D C 0.366 176.615 176.300 -0.086 0.000 1.143 323 D CA -0.235 53.759 54.000 -0.009 0.000 1.010 323 D CB -0.194 40.622 40.800 0.027 0.000 1.068 323 D HN 0.151 nan 8.370 nan 0.000 0.511 324 F N 1.128 121.130 119.950 0.088 0.000 2.748 324 F HA 0.084 4.611 4.527 0.000 0.000 0.299 324 F C 2.081 177.922 175.800 0.068 0.000 1.154 324 F CA 0.298 58.342 58.000 0.073 0.000 1.446 324 F CB 0.261 39.301 39.000 0.067 0.000 1.112 324 F HN 0.117 nan 8.300 nan 0.000 0.584 325 K N -0.125 120.390 120.400 0.191 0.000 2.288 325 K HA 0.005 4.325 4.320 0.000 0.000 0.201 325 K C 0.108 176.763 176.600 0.092 0.000 1.048 325 K CA 0.678 57.043 56.287 0.130 0.000 0.956 325 K CB -0.056 32.508 32.500 0.107 0.000 0.746 325 K HN 0.009 nan 8.250 nan 0.000 0.461 326 N N 0.882 119.624 118.700 0.071 0.000 2.757 326 N HA 0.171 4.911 4.740 0.000 0.000 0.296 326 N C -0.953 174.583 175.510 0.043 0.000 1.874 326 N CA -0.195 52.892 53.050 0.061 0.000 0.885 326 N CB 0.626 39.154 38.487 0.068 0.000 1.242 326 N HN 0.035 nan 8.380 nan 0.000 0.488 327 I N 1.234 121.826 120.570 0.037 0.000 2.618 327 I HA -0.045 4.125 4.170 0.000 0.000 0.284 327 I C 0.699 176.843 176.117 0.045 0.000 1.146 327 I CA 0.327 61.633 61.300 0.011 0.000 1.425 327 I CB 0.434 38.456 38.000 0.038 0.000 1.383 327 I HN -0.188 nan 8.210 nan 0.000 0.562 328 K N 7.640 128.068 120.400 0.046 0.000 2.110 328 K HA 0.487 4.807 4.320 0.000 0.000 0.263 328 K C -2.377 174.280 176.600 0.096 0.000 0.975 328 K CA -1.956 54.398 56.287 0.111 0.000 0.895 328 K CB 0.727 33.362 32.500 0.225 0.000 1.060 328 K HN 0.221 nan 8.250 nan 0.000 0.448 329 P HA 0.008 nan 4.420 nan 0.000 0.269 329 P C -0.424 176.984 177.300 0.180 0.000 1.215 329 P CA -0.246 62.925 63.100 0.118 0.000 0.780 329 P CB 0.260 32.016 31.700 0.094 0.000 0.898 330 F N 2.597 122.546 119.950 -0.002 0.000 2.421 330 F HA 0.256 4.783 4.527 0.000 0.000 0.358 330 F C -0.075 175.777 175.800 0.086 0.000 1.115 330 F CA -0.906 57.089 58.000 -0.009 0.000 1.160 330 F CB -0.039 38.885 39.000 -0.127 0.000 1.123 330 F HN 0.096 nan 8.300 nan 0.000 0.508 331 D N 6.158 126.440 120.400 -0.198 0.000 2.427 331 D HA 0.128 4.768 4.640 0.000 0.000 0.226 331 D C 0.779 176.823 176.300 -0.427 0.000 1.076 331 D CA -0.445 53.387 54.000 -0.280 0.000 0.849 331 D CB 1.124 41.925 40.800 0.002 0.000 1.052 331 D HN 0.750 nan 8.370 nan 0.000 0.515 332 K N 3.017 123.031 120.400 -0.644 0.000 2.442 332 K HA -0.076 4.244 4.320 0.000 0.000 0.198 332 K C 0.999 177.755 176.600 0.260 0.000 1.042 332 K CA 0.724 56.899 56.287 -0.187 0.000 0.958 332 K CB 0.024 32.563 32.500 0.065 0.000 0.766 332 K HN 0.285 nan 8.250 nan 0.000 0.474 333 M N 0.841 120.496 119.600 0.092 0.000 2.618 333 M HA 0.058 4.538 4.480 0.000 0.000 0.240 333 M C 0.938 177.273 176.300 0.057 0.000 1.123 333 M CA 0.893 56.211 55.300 0.030 0.000 1.060 333 M CB 0.045 32.608 32.600 -0.062 0.000 1.535 333 M HN 0.172 nan 8.290 nan 0.000 0.507 334 Q N 0.247 120.066 119.800 0.031 0.000 2.280 334 Q HA 0.337 4.677 4.340 0.000 0.000 0.201 334 Q C 0.207 176.195 176.000 -0.020 0.000 0.890 334 Q CA 0.102 55.818 55.803 -0.145 0.000 0.947 334 Q CB 0.563 28.975 28.738 -0.543 0.000 1.081 334 Q HN 0.474 nan 8.270 nan 0.000 0.502 335 I N 1.720 122.446 120.570 0.261 0.000 2.371 335 I HA 0.101 4.271 4.170 0.000 0.000 0.290 335 I C 0.260 176.417 176.117 0.066 0.000 1.028 335 I CA 0.206 61.698 61.300 0.320 0.000 1.345 335 I CB 0.708 38.949 38.000 0.402 0.000 1.407 335 I HN -0.158 nan 8.210 nan 0.000 0.501 336 E N 5.921 126.141 120.200 0.032 0.000 2.293 336 E HA 0.392 4.742 4.350 0.000 0.000 0.270 336 E C -1.263 175.258 176.600 -0.132 0.000 0.879 336 E CA -0.827 55.515 56.400 -0.096 0.000 0.756 336 E CB 2.428 32.076 29.700 -0.087 0.000 1.208 336 E HN 0.504 nan 8.360 nan 0.000 0.428 337 E N 2.155 122.217 120.200 -0.230 0.000 2.113 337 E HA 0.240 4.590 4.350 0.000 0.000 0.273 337 E C -0.679 175.798 176.600 -0.205 0.000 0.924 337 E CA -0.451 55.829 56.400 -0.201 0.000 0.764 337 E CB 1.188 30.742 29.700 -0.244 0.000 1.104 337 E HN 0.345 nan 8.360 nan 0.000 0.406 338 H N 1.213 120.203 119.070 -0.133 0.000 2.505 338 H HA 0.133 4.689 4.556 0.000 0.000 0.351 338 H C 0.869 176.142 175.328 -0.092 0.000 1.151 338 H CA -0.167 55.825 56.048 -0.093 0.000 1.339 338 H CB 1.853 31.581 29.762 -0.057 0.000 1.483 338 H HN 0.389 nan 8.280 nan 0.000 0.558 339 V N 0.734 120.661 119.914 0.021 0.000 3.398 339 V HA 0.117 4.238 4.120 0.000 0.000 0.298 339 V C 1.939 178.014 176.094 -0.031 0.000 1.496 339 V CA -0.162 62.151 62.300 0.022 0.000 1.044 339 V CB 0.359 32.206 31.823 0.040 0.000 0.880 339 V HN 0.455 nan 8.190 nan 0.000 0.443 340 R N 1.125 121.583 120.500 -0.070 0.000 2.127 340 R HA -0.107 4.233 4.340 0.000 0.000 0.238 340 R C 1.728 177.771 176.300 -0.428 0.000 1.134 340 R CA 2.175 58.133 56.100 -0.236 0.000 0.975 340 R CB -0.654 29.468 30.300 -0.297 0.000 0.865 340 R HN 0.706 nan 8.270 nan 0.000 0.447 341 H N -0.960 118.031 119.070 -0.132 0.000 2.505 341 H HA 0.402 4.959 4.556 0.000 0.000 0.286 341 H C -0.315 174.673 175.328 -0.567 0.000 1.072 341 H CA -0.040 55.843 56.048 -0.276 0.000 1.141 341 H CB 0.533 30.158 29.762 -0.228 0.000 1.550 341 H HN 0.068 nan 8.280 nan 0.000 0.547 342 S N -0.364 115.127 115.700 -0.347 0.000 2.648 342 S HA 0.182 4.652 4.470 0.000 0.000 0.305 342 S C -0.162 174.187 174.600 -0.419 0.000 1.094 342 S CA -0.774 57.167 58.200 -0.432 0.000 0.983 342 S CB 1.618 64.811 63.200 -0.012 0.000 1.101 342 S HN 0.308 nan 8.310 nan 0.000 0.514 343 W N 2.638 123.579 121.300 -0.600 0.000 1.496 343 W HA 0.394 5.054 4.660 0.000 0.000 0.422 343 W C -0.980 175.010 176.519 -0.882 0.000 0.638 343 W CA -0.713 56.132 57.345 -0.834 0.000 2.105 343 W CB -1.358 27.244 29.460 -1.430 0.000 1.639 343 W HN 0.550 nan 8.180 nan 0.000 0.304 344 Y N -0.723 119.585 120.300 0.014 0.000 2.605 344 Y HA 0.247 4.798 4.550 0.000 0.000 0.343 344 Y C 0.631 176.531 175.900 0.001 0.000 1.036 344 Y CA -1.457 56.659 58.100 0.027 0.000 1.065 344 Y CB 1.248 39.718 38.460 0.017 0.000 1.288 344 Y HN -0.099 nan 8.280 nan 0.000 0.481 345 E N 1.108 121.418 120.200 0.184 0.000 2.376 345 E HA 0.361 4.711 4.350 0.000 0.000 0.266 345 E C 0.492 177.125 176.600 0.056 0.000 1.009 345 E CA 0.816 57.269 56.400 0.088 0.000 0.902 345 E CB 0.502 30.247 29.700 0.075 0.000 0.972 345 E HN 0.860 nan 8.360 nan 0.000 0.439 346 G N 2.369 111.181 108.800 0.021 0.000 2.562 346 G HA2 -0.177 3.783 3.960 0.000 0.000 0.250 346 G HA3 -0.177 3.783 3.960 0.000 0.000 0.250 346 G C 0.233 175.121 174.900 -0.019 0.000 1.269 346 G CA -0.098 45.000 45.100 -0.003 0.000 0.919 346 G HN 0.804 nan 8.290 nan 0.000 0.574 347 A N -0.784 122.017 122.820 -0.032 0.000 2.674 347 A HA 0.622 4.942 4.320 0.000 0.000 0.274 347 A C 0.383 177.935 177.584 -0.052 0.000 1.065 347 A CA 1.287 53.296 52.037 -0.046 0.000 0.978 347 A CB 0.280 19.248 19.000 -0.052 0.000 1.242 347 A HN 0.877 nan 8.150 nan 0.000 0.583 348 E N 1.314 121.476 120.200 -0.064 0.000 2.167 348 E HA 0.581 4.931 4.350 0.000 0.000 0.284 348 E C 0.223 176.719 176.600 -0.173 0.000 1.016 348 E CA -0.321 56.020 56.400 -0.098 0.000 0.817 348 E CB 1.016 30.673 29.700 -0.072 0.000 1.080 348 E HN 0.427 nan 8.360 nan 0.000 0.397 349 A N 5.132 127.770 122.820 -0.303 0.000 2.407 349 A HA 0.401 4.721 4.320 0.000 0.000 0.248 349 A C -0.281 177.138 177.584 -0.274 0.000 1.082 349 A CA -0.326 51.432 52.037 -0.465 0.000 0.785 349 A CB 0.546 18.912 19.000 -1.057 0.000 1.020 349 A HN 0.609 nan 8.150 nan 0.000 0.489 350 R N 0.805 121.160 120.500 -0.242 0.000 2.628 350 R HA 0.261 4.601 4.340 0.000 0.000 0.288 350 R C -0.602 175.589 176.300 -0.183 0.000 0.980 350 R CA -0.668 55.335 56.100 -0.162 0.000 0.891 350 R CB 1.221 31.436 30.300 -0.143 0.000 1.188 350 R HN 0.968 nan 8.270 nan 0.000 0.450 351 H N 4.764 123.717 119.070 -0.196 0.000 2.928 351 H HA 0.045 4.601 4.556 0.000 0.000 0.338 351 H C -1.387 173.724 175.328 -0.361 0.000 1.047 351 H CA -0.889 54.999 56.048 -0.266 0.000 1.435 351 H CB 1.357 31.011 29.762 -0.179 0.000 1.428 351 H HN 0.175 nan 8.280 nan 0.000 0.590 352 P HA -0.144 nan 4.420 nan 0.000 0.222 352 P C 1.287 178.316 177.300 -0.452 0.000 1.147 352 P CA 0.908 63.450 63.100 -0.930 0.000 0.790 352 P CB -0.032 30.649 31.700 -1.698 0.000 0.780 353 W N 0.905 122.042 121.300 -0.271 0.000 2.611 353 W HA 0.027 4.687 4.660 0.000 0.000 0.251 353 W C 1.004 177.526 176.519 0.005 0.000 1.265 353 W CA 0.897 58.260 57.345 0.029 0.000 1.295 353 W CB -0.596 28.982 29.460 0.197 0.000 1.129 353 W HN 0.102 nan 8.180 nan 0.000 0.630 354 K N -0.908 119.596 120.400 0.173 0.000 2.758 354 K HA 0.296 4.617 4.320 0.000 0.000 0.208 354 K C 0.823 177.419 176.600 -0.008 0.000 1.091 354 K CA -0.244 56.086 56.287 0.073 0.000 1.059 354 K CB 0.620 33.158 32.500 0.064 0.000 0.801 354 K HN -0.171 nan 8.250 nan 0.000 0.470 355 G N 0.948 109.722 108.800 -0.044 0.000 2.569 355 G HA2 0.149 4.110 3.960 0.000 0.000 0.249 355 G HA3 0.149 4.110 3.960 0.000 0.000 0.249 355 G C -0.565 174.304 174.900 -0.051 0.000 1.216 355 G CA -0.153 44.891 45.100 -0.094 0.000 0.845 355 G HN 0.184 nan 8.290 nan 0.000 0.568 356 Q N -0.692 119.062 119.800 -0.078 0.000 2.331 356 Q HA 0.479 4.819 4.340 0.000 0.000 0.272 356 Q C -1.294 174.654 176.000 -0.087 0.000 1.062 356 Q CA -0.598 55.175 55.803 -0.050 0.000 0.806 356 Q CB 2.636 31.350 28.738 -0.039 0.000 1.312 356 Q HN 0.431 nan 8.270 nan 0.000 0.431 357 T N 2.667 117.215 114.554 -0.010 0.000 3.141 357 T HA 0.262 4.612 4.350 0.000 0.000 0.377 357 T C -0.780 174.027 174.700 0.178 0.000 1.258 357 T CA -0.464 61.648 62.100 0.020 0.000 1.263 357 T CB 0.348 69.281 68.868 0.110 0.000 1.066 357 T HN 0.411 nan 8.240 nan 0.000 0.546 358 Q N 3.232 123.172 119.800 0.234 0.000 2.700 358 Q HA 0.269 4.609 4.340 0.000 0.000 0.249 358 Q C -2.636 173.561 176.000 0.330 0.000 1.033 358 Q CA -2.157 53.788 55.803 0.236 0.000 0.804 358 Q CB 1.534 30.357 28.738 0.142 0.000 1.164 358 Q HN 0.315 nan 8.270 nan 0.000 0.500 359 P HA -0.012 nan 4.420 nan 0.000 0.268 359 P C -0.731 176.604 177.300 0.058 0.000 1.205 359 P CA 0.070 63.188 63.100 0.029 0.000 0.771 359 P CB 0.635 32.175 31.700 -0.266 0.000 0.858 360 K N 2.921 123.331 120.400 0.017 0.000 2.762 360 K HA 0.201 4.521 4.320 0.000 0.000 0.272 360 K C -1.691 174.877 176.600 -0.054 0.000 1.093 360 K CA -0.621 55.675 56.287 0.016 0.000 1.048 360 K CB 0.548 33.061 32.500 0.021 0.000 1.304 360 K HN 0.259 nan 8.250 nan 0.000 0.511 361 Y N 2.485 122.640 120.300 -0.241 0.000 2.319 361 Y HA 0.159 4.709 4.550 0.000 0.000 0.328 361 Y C 0.926 176.550 175.900 -0.460 0.000 1.133 361 Y CA 0.686 58.414 58.100 -0.621 0.000 1.265 361 Y CB 1.447 39.584 38.460 -0.538 0.000 1.218 361 Y HN 0.626 nan 8.280 nan 0.000 0.508 362 T N 0.462 114.392 114.554 -1.041 0.000 3.111 362 T HA 0.257 4.607 4.350 0.000 0.000 0.284 362 T C -0.295 173.981 174.700 -0.707 0.000 0.983 362 T CA 0.122 61.887 62.100 -0.558 0.000 0.900 362 T CB -0.234 68.544 68.868 -0.150 0.000 1.132 362 T HN 0.718 nan 8.240 nan 0.000 0.531 363 D N 0.408 119.821 120.400 -1.644 0.000 10.640 363 D HA -0.168 4.472 4.640 0.000 0.000 0.360 363 D C -0.489 175.682 176.300 -0.215 0.000 3.073 363 D CA 0.173 53.566 54.000 -1.012 0.000 2.519 363 D CB -0.490 40.070 40.800 -0.400 0.000 1.179 363 D HN 0.422 nan 8.370 nan 0.000 0.978 364 L N 3.157 124.384 121.223 0.007 0.000 2.597 364 L HA 0.026 4.366 4.340 0.000 0.000 0.271 364 L C 1.242 178.122 176.870 0.017 0.000 1.157 364 L CA 0.219 55.112 54.840 0.089 0.000 0.928 364 L CB -0.140 41.972 42.059 0.087 0.000 1.216 364 L HN 0.474 nan 8.230 nan 0.000 0.481 365 H N 0.201 119.327 119.070 0.094 0.000 3.237 365 H HA -0.132 4.424 4.556 0.000 0.000 0.231 365 H C 0.935 176.275 175.328 0.019 0.000 1.148 365 H CA 0.645 56.700 56.048 0.011 0.000 1.155 365 H CB -1.374 28.321 29.762 -0.111 0.000 1.210 365 H HN 0.805 nan 8.280 nan 0.000 0.317 366 G N 1.052 109.904 108.800 0.086 0.000 2.334 366 G HA2 0.261 4.221 3.960 0.000 0.000 0.261 366 G HA3 0.261 4.221 3.960 0.000 0.000 0.261 366 G C 0.374 175.296 174.900 0.038 0.000 1.257 366 G CA 0.764 45.881 45.100 0.029 0.000 0.935 366 G HN 0.390 nan 8.290 nan 0.000 0.480 367 D N 1.468 121.886 120.400 0.030 0.000 2.837 367 D HA -0.217 4.423 4.640 0.000 0.000 0.230 367 D C 0.787 177.116 176.300 0.048 0.000 1.152 367 D CA 1.623 55.637 54.000 0.023 0.000 0.736 367 D CB -0.876 39.921 40.800 -0.005 0.000 1.084 367 D HN 0.706 nan 8.370 nan 0.000 0.429 368 D N -1.444 119.024 120.400 0.113 0.000 2.945 368 D HA -0.240 4.400 4.640 0.000 0.000 0.225 368 D C -0.542 175.922 176.300 0.273 0.000 1.158 368 D CA 1.088 55.229 54.000 0.236 0.000 0.805 368 D CB -0.719 40.232 40.800 0.252 0.000 1.098 368 D HN 0.667 nan 8.370 nan 0.000 0.426 369 R N -0.112 120.429 120.500 0.068 0.000 2.562 369 R HA 0.548 4.888 4.340 0.000 0.000 0.298 369 R C 0.316 176.323 176.300 -0.488 0.000 0.961 369 R CA -0.676 55.274 56.100 -0.250 0.000 0.881 369 R CB 1.146 31.270 30.300 -0.293 0.000 1.159 369 R HN 0.263 nan 8.270 nan 0.000 0.450 370 Y N -1.733 117.972 120.300 -0.993 0.000 2.954 370 Y HA 0.472 5.022 4.550 0.000 0.000 0.267 370 Y C -0.532 174.538 175.900 -1.384 0.000 1.093 370 Y CA -0.697 56.750 58.100 -1.088 0.000 1.257 370 Y CB 0.673 38.663 38.460 -0.784 0.000 1.317 370 Y HN 0.386 nan 8.280 nan 0.000 0.587 371 S N -0.705 113.810 115.700 -1.975 0.000 2.547 371 S HA 0.289 4.759 4.470 0.000 0.000 0.270 371 S C -1.099 173.003 174.600 -0.831 0.000 1.150 371 S CA -0.645 56.878 58.200 -1.128 0.000 0.850 371 S CB 0.341 63.194 63.200 -0.578 0.000 1.118 371 S HN 0.400 nan 8.310 nan 0.000 0.461 372 W N 2.435 123.725 121.300 -0.018 0.000 3.047 372 W HA 0.311 4.971 4.660 0.000 0.000 0.250 372 W C 1.004 177.643 176.519 0.200 0.000 1.314 372 W CA -0.373 57.069 57.345 0.162 0.000 1.540 372 W CB 0.185 29.843 29.460 0.331 0.000 1.127 372 W HN 0.291 nan 8.180 nan 0.000 0.679 373 M N 1.380 121.127 119.600 0.245 0.000 2.233 373 M HA 0.119 4.599 4.480 0.000 0.000 0.350 373 M C 0.609 176.987 176.300 0.129 0.000 1.176 373 M CA 0.278 55.683 55.300 0.175 0.000 1.150 373 M CB 0.833 33.479 32.600 0.077 0.000 1.530 373 M HN -0.206 nan 8.290 nan 0.000 0.459 374 K N 1.264 121.718 120.400 0.090 0.000 2.149 374 K HA 0.457 4.777 4.320 0.000 0.000 0.245 374 K C -0.266 176.299 176.600 -0.058 0.000 1.024 374 K CA -0.419 55.859 56.287 -0.015 0.000 0.899 374 K CB 0.528 32.954 32.500 -0.125 0.000 1.038 374 K HN 0.738 nan 8.250 nan 0.000 0.496 375 A N 2.739 125.526 122.820 -0.055 0.000 2.508 375 A HA 0.364 4.684 4.320 0.000 0.000 0.336 375 A C -2.496 175.028 177.584 -0.100 0.000 1.360 375 A CA -1.767 50.230 52.037 -0.067 0.000 0.841 375 A CB 0.224 19.205 19.000 -0.033 0.000 1.136 375 A HN 0.312 nan 8.150 nan 0.000 0.489 376 P HA 0.349 nan 4.420 nan 0.000 0.276 376 P C -0.520 176.608 177.300 -0.287 0.000 1.230 376 P CA -0.061 62.688 63.100 -0.586 0.000 0.776 376 P CB 0.708 31.464 31.700 -1.574 0.000 0.888 377 R N 2.329 122.825 120.500 -0.008 0.000 2.686 377 R HA 0.397 4.737 4.340 0.000 0.000 0.283 377 R C -1.345 175.263 176.300 0.515 0.000 0.978 377 R CA -0.819 55.457 56.100 0.293 0.000 0.897 377 R CB 1.659 32.071 30.300 0.185 0.000 1.192 377 R HN 0.517 nan 8.270 nan 0.000 0.457 378 Y N 2.990 123.616 120.300 0.543 0.000 2.334 378 Y HA 0.207 4.757 4.550 0.000 0.000 0.336 378 Y C 0.683 176.823 175.900 0.400 0.000 0.960 378 Y CA -0.208 58.195 58.100 0.505 0.000 1.164 378 Y CB 0.829 39.560 38.460 0.453 0.000 1.155 378 Y HN 0.751 nan 8.280 nan 0.000 0.478 379 M N 5.423 124.947 119.600 -0.127 0.000 2.393 379 M HA -0.310 4.170 4.480 0.000 0.000 0.201 379 M C 1.109 177.460 176.300 0.086 0.000 0.403 379 M CA 1.397 56.674 55.300 -0.038 0.000 0.471 379 M CB -1.745 30.850 32.600 -0.008 0.000 1.669 379 M HN 1.165 nan 8.290 nan 0.000 0.864 380 G N -1.072 107.812 108.800 0.140 0.000 2.184 380 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 380 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 380 G C -0.110 174.872 174.900 0.136 0.000 0.975 380 G CA 0.688 45.866 45.100 0.130 0.000 0.642 380 G HN 0.572 nan 8.290 nan 0.000 0.536 381 E N 0.987 121.338 120.200 0.252 0.000 2.202 381 E HA 0.462 4.812 4.350 0.000 0.000 0.272 381 E C -2.542 174.223 176.600 0.276 0.000 0.951 381 E CA -2.031 54.522 56.400 0.254 0.000 0.813 381 E CB 2.087 32.021 29.700 0.389 0.000 1.151 381 E HN 0.204 nan 8.360 nan 0.000 0.398 382 P HA 0.231 nan 4.420 nan 0.000 0.281 382 P C -0.643 176.733 177.300 0.127 0.000 1.252 382 P CA -0.283 62.914 63.100 0.162 0.000 0.778 382 P CB 0.612 32.350 31.700 0.063 0.000 0.895 383 M N 1.667 121.379 119.600 0.187 0.000 2.190 383 M HA 0.344 4.824 4.480 0.000 0.000 0.312 383 M C 0.238 176.511 176.300 -0.044 0.000 0.990 383 M CA -0.958 54.334 55.300 -0.014 0.000 0.927 383 M CB 1.480 33.998 32.600 -0.136 0.000 1.571 383 M HN 0.413 nan 8.290 nan 0.000 0.427 384 E N 1.519 121.606 120.200 -0.187 0.000 2.360 384 E HA 0.303 4.653 4.350 0.000 0.000 0.269 384 E C -0.853 175.711 176.600 -0.059 0.000 1.022 384 E CA 0.266 56.630 56.400 -0.060 0.000 0.887 384 E CB 0.993 30.679 29.700 -0.023 0.000 0.990 384 E HN 0.672 nan 8.360 nan 0.000 0.426 385 T N 2.133 116.681 114.554 -0.010 0.000 2.887 385 T HA 0.748 5.098 4.350 0.000 0.000 0.292 385 T C -0.349 174.360 174.700 0.015 0.000 1.087 385 T CA 0.433 62.471 62.100 -0.103 0.000 1.009 385 T CB 1.369 70.020 68.868 -0.362 0.000 1.203 385 T HN 0.911 nan 8.240 nan 0.000 0.518 386 G N 2.480 111.257 108.800 -0.039 0.000 2.362 386 G HA2 -0.025 3.935 3.960 0.000 0.000 0.517 386 G HA3 -0.025 3.935 3.960 0.000 0.000 0.517 386 G C -2.469 172.437 174.900 0.011 0.000 1.256 386 G CA -0.156 44.953 45.100 0.014 0.000 1.027 386 G HN 0.569 nan 8.290 nan 0.000 0.491 387 P HA -0.024 nan 4.420 nan 0.000 0.215 387 P C 2.264 179.516 177.300 -0.080 0.000 1.153 387 P CA 1.420 64.509 63.100 -0.018 0.000 0.853 387 P CB 0.078 31.747 31.700 -0.052 0.000 0.788 388 L N -0.416 120.777 121.223 -0.050 0.000 2.046 388 L HA -0.098 4.242 4.340 0.000 0.000 0.208 388 L C 2.218 179.022 176.870 -0.110 0.000 1.077 388 L CA 2.000 56.785 54.840 -0.093 0.000 0.747 388 L CB -1.542 40.512 42.059 -0.009 0.000 0.896 388 L HN -0.121 nan 8.230 nan 0.000 0.432 389 A N -1.080 121.767 122.820 0.045 0.000 1.902 389 A HA -0.290 4.030 4.320 0.000 0.000 0.217 389 A C 2.315 179.851 177.584 -0.080 0.000 1.181 389 A CA 1.815 53.888 52.037 0.059 0.000 0.623 389 A CB -0.704 18.370 19.000 0.124 0.000 0.818 389 A HN 0.638 nan 8.150 nan 0.000 0.443 390 Q N -0.379 119.337 119.800 -0.141 0.000 2.084 390 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 390 Q C 1.914 177.735 176.000 -0.298 0.000 0.978 390 Q CA 1.988 57.645 55.803 -0.243 0.000 0.844 390 Q CB -0.212 28.332 28.738 -0.322 0.000 0.898 390 Q HN 0.369 nan 8.270 nan 0.000 0.426 391 V N 0.877 120.621 119.914 -0.283 0.000 2.307 391 V HA -0.263 3.857 4.120 0.000 0.000 0.245 391 V C 2.323 178.283 176.094 -0.224 0.000 1.045 391 V CA 1.607 63.747 62.300 -0.266 0.000 1.024 391 V CB -0.501 31.177 31.823 -0.242 0.000 0.651 391 V HN 0.408 nan 8.190 nan 0.000 0.449 392 L N -0.728 120.310 121.223 -0.308 0.000 2.046 392 L HA -0.174 4.166 4.340 0.000 0.000 0.208 392 L C 2.352 179.114 176.870 -0.180 0.000 1.077 392 L CA 1.659 56.223 54.840 -0.461 0.000 0.747 392 L CB -0.512 41.032 42.059 -0.858 0.000 0.896 392 L HN 0.271 nan 8.230 nan 0.000 0.432 393 I N -0.130 120.447 120.570 0.012 0.000 2.202 393 I HA -0.243 3.927 4.170 0.000 0.000 0.242 393 I C 2.835 178.998 176.117 0.076 0.000 1.091 393 I CA 1.089 62.474 61.300 0.141 0.000 1.368 393 I CB -0.452 37.601 38.000 0.088 0.000 1.058 393 I HN 0.174 nan 8.210 nan 0.000 0.410 394 A N 0.211 123.032 122.820 0.002 0.000 1.908 394 A HA -0.301 4.019 4.320 0.000 0.000 0.218 394 A C 2.300 179.923 177.584 0.066 0.000 1.181 394 A CA 1.612 53.669 52.037 0.034 0.000 0.627 394 A CB -1.192 17.776 19.000 -0.055 0.000 0.818 394 A HN 0.509 nan 8.150 nan 0.000 0.445 395 Y N 1.216 121.461 120.300 -0.092 0.000 2.069 395 Y HA -0.286 4.264 4.550 0.000 0.000 0.278 395 Y C 2.750 178.623 175.900 -0.045 0.000 1.175 395 Y CA 2.296 60.341 58.100 -0.091 0.000 1.134 395 Y CB -0.198 38.149 38.460 -0.189 0.000 0.965 395 Y HN 0.320 nan 8.280 nan 0.000 0.498 396 S N -0.384 115.441 115.700 0.208 0.000 2.481 396 S HA -0.156 4.314 4.470 0.000 0.000 0.231 396 S C 1.458 176.128 174.600 0.117 0.000 0.996 396 S CA 1.058 59.377 58.200 0.199 0.000 0.942 396 S CB -0.201 63.177 63.200 0.297 0.000 0.768 396 S HN 0.563 nan 8.310 nan 0.000 0.520 397 Q N 0.006 119.856 119.800 0.083 0.000 2.403 397 Q HA 0.245 4.585 4.340 0.000 0.000 0.203 397 Q C 1.235 177.232 176.000 -0.005 0.000 0.932 397 Q CA 0.305 56.135 55.803 0.045 0.000 0.945 397 Q CB 0.301 29.070 28.738 0.052 0.000 1.045 397 Q HN 0.577 nan 8.270 nan 0.000 0.511 398 G N 0.950 109.722 108.800 -0.048 0.000 2.141 398 G HA2 -0.323 3.637 3.960 0.000 0.000 0.242 398 G HA3 -0.323 3.637 3.960 0.000 0.000 0.242 398 G C -0.261 174.567 174.900 -0.119 0.000 0.982 398 G CA 0.009 45.043 45.100 -0.110 0.000 0.662 398 G HN 0.595 nan 8.290 nan 0.000 0.527 399 H N 1.443 120.404 119.070 -0.181 0.000 3.184 399 H HA 0.307 4.864 4.556 0.000 0.000 0.274 399 H C -0.610 174.598 175.328 -0.201 0.000 0.962 399 H CA -0.220 55.709 56.048 -0.198 0.000 1.441 399 H CB 1.009 30.663 29.762 -0.181 0.000 1.518 399 H HN 0.156 nan 8.280 nan 0.000 0.539 400 P HA -0.159 nan 4.420 nan 0.000 0.217 400 P C 1.121 178.440 177.300 0.032 0.000 1.151 400 P CA 1.062 64.117 63.100 -0.076 0.000 0.828 400 P CB 0.373 32.016 31.700 -0.095 0.000 0.788 401 K N -0.381 120.121 120.400 0.170 0.000 2.062 401 K HA -0.010 4.310 4.320 0.000 0.000 0.205 401 K C 2.082 178.765 176.600 0.139 0.000 1.051 401 K CA 0.911 57.315 56.287 0.194 0.000 0.941 401 K CB -1.300 31.394 32.500 0.325 0.000 0.719 401 K HN 0.072 nan 8.250 nan 0.000 0.440 402 V N 2.136 122.118 119.914 0.112 0.000 2.295 402 V HA -0.252 3.868 4.120 0.000 0.000 0.246 402 V C 2.619 178.728 176.094 0.026 0.000 1.049 402 V CA 1.923 64.223 62.300 0.000 0.000 1.024 402 V CB -0.441 31.305 31.823 -0.128 0.000 0.648 402 V HN 0.383 nan 8.190 nan 0.000 0.447 403 K N 0.457 120.805 120.400 -0.087 0.000 2.026 403 K HA -0.174 4.146 4.320 0.000 0.000 0.208 403 K C 2.185 178.772 176.600 -0.023 0.000 1.048 403 K CA 1.641 57.778 56.287 -0.249 0.000 0.929 403 K CB -0.394 31.789 32.500 -0.529 0.000 0.713 403 K HN 0.388 nan 8.250 nan 0.000 0.439 404 A N 0.724 123.533 122.820 -0.018 0.000 1.883 404 A HA -0.120 4.200 4.320 0.000 0.000 0.217 404 A C 2.264 179.859 177.584 0.017 0.000 1.186 404 A CA 1.879 53.918 52.037 0.004 0.000 0.624 404 A CB -0.716 18.291 19.000 0.011 0.000 0.822 404 A HN 0.192 nan 8.150 nan 0.000 0.444 405 V N -0.473 119.455 119.914 0.023 0.000 2.323 405 V HA -0.192 3.928 4.120 0.000 0.000 0.244 405 V C 2.719 178.808 176.094 -0.008 0.000 1.041 405 V CA 2.368 64.669 62.300 0.002 0.000 1.025 405 V CB -1.336 30.489 31.823 0.003 0.000 0.656 405 V HN 0.594 nan 8.190 nan 0.000 0.451 406 T N -0.180 114.390 114.554 0.028 0.000 2.684 406 T HA -0.204 4.146 4.350 0.000 0.000 0.267 406 T C 1.663 176.363 174.700 -0.000 0.000 1.036 406 T CA 1.780 63.882 62.100 0.004 0.000 1.148 406 T CB -0.404 68.510 68.868 0.078 0.000 0.863 406 T HN 0.450 nan 8.240 nan 0.000 0.436 407 D N 1.251 121.698 120.400 0.079 0.000 2.144 407 D HA -0.009 4.631 4.640 0.000 0.000 0.199 407 D C 2.318 178.613 176.300 -0.008 0.000 0.984 407 D CA 1.196 55.223 54.000 0.045 0.000 0.834 407 D CB -0.453 40.391 40.800 0.074 0.000 0.955 407 D HN 0.416 nan 8.370 nan 0.000 0.465 408 A N 0.438 123.249 122.820 -0.014 0.000 1.930 408 A HA -0.104 4.216 4.320 0.000 0.000 0.217 408 A C 2.510 180.062 177.584 -0.054 0.000 1.175 408 A CA 0.945 52.962 52.037 -0.033 0.000 0.627 408 A CB -0.636 18.344 19.000 -0.033 0.000 0.815 408 A HN 0.139 nan 8.150 nan 0.000 0.443 409 V N 0.239 120.111 119.914 -0.070 0.000 2.295 409 V HA -0.253 3.867 4.120 0.000 0.000 0.246 409 V C 2.579 178.618 176.094 -0.090 0.000 1.049 409 V CA 1.933 64.176 62.300 -0.095 0.000 1.024 409 V CB -0.710 31.040 31.823 -0.123 0.000 0.648 409 V HN 0.576 nan 8.190 nan 0.000 0.447 410 L N -0.013 121.156 121.223 -0.090 0.000 2.012 410 L HA -0.193 4.147 4.340 0.000 0.000 0.210 410 L C 2.749 179.580 176.870 -0.065 0.000 1.073 410 L CA 1.795 56.581 54.840 -0.090 0.000 0.748 410 L CB -0.883 41.113 42.059 -0.105 0.000 0.891 410 L HN 0.375 nan 8.230 nan 0.000 0.431 411 A N 0.119 122.909 122.820 -0.051 0.000 1.902 411 A HA -0.256 4.064 4.320 0.000 0.000 0.217 411 A C 2.300 179.859 177.584 -0.042 0.000 1.181 411 A CA 2.041 54.054 52.037 -0.040 0.000 0.623 411 A CB -0.408 18.574 19.000 -0.030 0.000 0.818 411 A HN 0.258 nan 8.150 nan 0.000 0.443 412 K N 0.088 120.459 120.400 -0.049 0.000 2.097 412 K HA 0.029 4.349 4.320 0.000 0.000 0.206 412 K C 1.551 178.123 176.600 -0.046 0.000 1.049 412 K CA 1.345 57.603 56.287 -0.048 0.000 0.933 412 K CB -0.482 31.983 32.500 -0.058 0.000 0.717 412 K HN 0.454 nan 8.250 nan 0.000 0.442 413 L N -0.584 120.607 121.223 -0.053 0.000 2.478 413 L HA 0.135 4.475 4.340 0.000 0.000 0.223 413 L C 0.977 177.824 176.870 -0.037 0.000 1.140 413 L CA 0.493 55.305 54.840 -0.046 0.000 0.842 413 L CB -0.412 41.614 42.059 -0.056 0.000 0.953 413 L HN 0.578 nan 8.230 nan 0.000 0.452 414 G N 1.175 109.952 108.800 -0.039 0.000 2.221 414 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 414 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 414 G C 0.084 174.963 174.900 -0.035 0.000 1.041 414 G CA 0.377 45.457 45.100 -0.033 0.000 0.807 414 G HN 0.308 nan 8.290 nan 0.000 0.502 415 V N -2.773 117.114 119.914 -0.045 0.000 3.001 415 V HA 1.041 5.161 4.120 0.000 0.000 0.314 415 V C 0.795 176.852 176.094 -0.062 0.000 1.099 415 V CA -0.203 62.068 62.300 -0.049 0.000 0.989 415 V CB 1.842 33.633 31.823 -0.053 0.000 1.040 415 V HN 1.194 nan 8.190 nan 0.000 0.434 416 G N 0.624 109.388 108.800 -0.059 0.000 2.535 416 G HA2 0.629 4.589 3.960 0.000 0.000 0.303 416 G HA3 0.629 4.589 3.960 0.000 0.000 0.303 416 G C -1.706 173.129 174.900 -0.107 0.000 1.237 416 G CA -1.096 43.962 45.100 -0.069 0.000 0.986 416 G HN 0.653 nan 8.290 nan 0.000 0.494 417 P HA 0.002 nan 4.420 nan 0.000 0.223 417 P C 0.992 178.163 177.300 -0.216 0.000 1.151 417 P CA 0.846 63.804 63.100 -0.236 0.000 0.787 417 P CB 0.292 31.835 31.700 -0.262 0.000 0.788 418 E N 0.657 120.828 120.200 -0.050 0.000 2.267 418 E HA -0.117 4.233 4.350 0.000 0.000 0.197 418 E C 2.140 178.762 176.600 0.036 0.000 0.998 418 E CA 1.327 57.790 56.400 0.105 0.000 0.830 418 E CB -1.087 28.685 29.700 0.119 0.000 0.751 418 E HN 0.225 nan 8.360 nan 0.000 0.491 419 A N 0.614 123.393 122.820 -0.068 0.000 2.070 419 A HA -0.121 4.199 4.320 0.000 0.000 0.220 419 A C 1.992 179.496 177.584 -0.133 0.000 1.159 419 A CA 0.898 52.890 52.037 -0.074 0.000 0.656 419 A CB -0.506 18.444 19.000 -0.084 0.000 0.800 419 A HN 0.234 nan 8.150 nan 0.000 0.453 420 L N -1.796 119.240 121.223 -0.312 0.000 2.376 420 L HA 0.003 4.343 4.340 0.000 0.000 0.219 420 L C 0.194 176.835 176.870 -0.382 0.000 1.133 420 L CA 0.110 54.695 54.840 -0.426 0.000 0.816 420 L CB -0.232 41.430 42.059 -0.661 0.000 0.933 420 L HN 0.311 nan 8.230 nan 0.000 0.449 421 F N 0.744 120.673 119.950 -0.035 0.000 2.640 421 F HA 0.210 4.737 4.527 0.000 0.000 0.354 421 F C 0.770 176.613 175.800 0.073 0.000 1.213 421 F CA -0.415 57.619 58.000 0.056 0.000 1.314 421 F CB -0.566 38.488 39.000 0.090 0.000 1.679 421 F HN -0.010 nan 8.300 nan 0.000 0.622 422 S N -2.367 113.434 115.700 0.169 0.000 2.636 422 S HA 0.249 4.719 4.470 0.000 0.000 0.266 422 S C 0.535 175.214 174.600 0.131 0.000 1.147 422 S CA -0.661 57.634 58.200 0.158 0.000 0.815 422 S CB 1.091 64.361 63.200 0.117 0.000 1.119 422 S HN -0.023 nan 8.310 nan 0.000 0.470 423 T N 1.207 115.893 114.554 0.219 0.000 2.684 423 T HA -0.085 4.265 4.350 0.000 0.000 0.267 423 T C 1.766 176.589 174.700 0.204 0.000 1.036 423 T CA 1.868 64.108 62.100 0.233 0.000 1.148 423 T CB -0.675 68.497 68.868 0.507 0.000 0.863 423 T HN 0.526 nan 8.240 nan 0.000 0.436 424 L N 0.571 121.940 121.223 0.243 0.000 2.017 424 L HA -0.008 4.332 4.340 0.000 0.000 0.208 424 L C 2.647 179.532 176.870 0.025 0.000 1.073 424 L CA 1.803 56.722 54.840 0.132 0.000 0.745 424 L CB -0.978 41.180 42.059 0.166 0.000 0.894 424 L HN 0.350 nan 8.230 nan 0.000 0.432 425 G N -0.363 108.431 108.800 -0.011 0.000 2.553 425 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 425 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 425 G C 1.685 176.521 174.900 -0.106 0.000 1.195 425 G CA 1.145 46.188 45.100 -0.096 0.000 0.779 425 G HN 0.432 nan 8.290 nan 0.000 0.577 426 R N -0.370 120.092 120.500 -0.063 0.000 2.081 426 R HA -0.074 4.267 4.340 0.000 0.000 0.235 426 R C 2.751 179.020 176.300 -0.052 0.000 1.131 426 R CA 1.928 57.980 56.100 -0.080 0.000 0.960 426 R CB -0.487 29.730 30.300 -0.137 0.000 0.856 426 R HN 0.377 nan 8.270 nan 0.000 0.436 427 T N 0.375 114.939 114.554 0.016 0.000 2.777 427 T HA -0.070 4.280 4.350 0.000 0.000 0.266 427 T C 1.802 176.485 174.700 -0.029 0.000 1.040 427 T CA 1.228 63.379 62.100 0.083 0.000 1.141 427 T CB -0.255 68.697 68.868 0.140 0.000 0.868 427 T HN 0.437 nan 8.240 nan 0.000 0.444 428 A N 1.553 124.318 122.820 -0.091 0.000 1.902 428 A HA 0.157 4.477 4.320 0.000 0.000 0.217 428 A C 2.653 180.135 177.584 -0.170 0.000 1.181 428 A CA 1.786 53.729 52.037 -0.157 0.000 0.623 428 A CB -1.106 17.801 19.000 -0.156 0.000 0.818 428 A HN 0.501 nan 8.150 nan 0.000 0.443 429 A N -0.253 122.474 122.820 -0.156 0.000 1.933 429 A HA -0.187 4.133 4.320 0.000 0.000 0.218 429 A C 2.223 179.719 177.584 -0.146 0.000 1.175 429 A CA 1.797 53.735 52.037 -0.164 0.000 0.628 429 A CB -0.506 18.389 19.000 -0.175 0.000 0.814 429 A HN 0.585 nan 8.150 nan 0.000 0.444 430 R N -0.547 119.865 120.500 -0.148 0.000 2.081 430 R HA -0.113 4.227 4.340 0.000 0.000 0.235 430 R C 2.232 178.451 176.300 -0.134 0.000 1.131 430 R CA 1.667 57.629 56.100 -0.230 0.000 0.960 430 R CB -0.686 29.465 30.300 -0.248 0.000 0.856 430 R HN 0.445 nan 8.270 nan 0.000 0.436 431 G N 0.937 109.636 108.800 -0.169 0.000 2.402 431 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 431 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 431 G C 1.470 176.229 174.900 -0.234 0.000 1.162 431 G CA 0.880 45.752 45.100 -0.379 0.000 0.777 431 G HN 0.277 nan 8.290 nan 0.000 0.539 432 I N 0.658 121.120 120.570 -0.179 0.000 2.163 432 I HA -0.220 3.950 4.170 0.000 0.000 0.243 432 I C 2.697 178.796 176.117 -0.030 0.000 1.085 432 I CA 1.808 63.040 61.300 -0.112 0.000 1.347 432 I CB -0.213 37.715 38.000 -0.120 0.000 1.044 432 I HN 0.336 nan 8.210 nan 0.000 0.408 433 E N 0.505 120.699 120.200 -0.010 0.000 2.110 433 E HA -0.219 4.131 4.350 0.000 0.000 0.193 433 E C 2.016 178.739 176.600 0.206 0.000 0.988 433 E CA 1.906 58.346 56.400 0.067 0.000 0.804 433 E CB 0.020 29.758 29.700 0.064 0.000 0.745 433 E HN 0.441 nan 8.360 nan 0.000 0.458 434 T N 0.688 115.405 114.554 0.272 0.000 2.708 434 T HA -0.140 4.210 4.350 0.000 0.000 0.266 434 T C 1.900 176.730 174.700 0.215 0.000 1.037 434 T CA 1.440 63.750 62.100 0.349 0.000 1.146 434 T CB -0.345 68.805 68.868 0.470 0.000 0.865 434 T HN 0.367 nan 8.240 nan 0.000 0.435 435 A N 0.961 123.844 122.820 0.104 0.000 1.902 435 A HA -0.034 4.286 4.320 0.000 0.000 0.217 435 A C 2.608 180.272 177.584 0.133 0.000 1.181 435 A CA 1.355 53.437 52.037 0.075 0.000 0.623 435 A CB -1.009 17.982 19.000 -0.014 0.000 0.818 435 A HN 0.350 nan 8.150 nan 0.000 0.443 436 V N 0.182 120.191 119.914 0.159 0.000 2.343 436 V HA -0.252 3.868 4.120 0.000 0.000 0.247 436 V C 2.404 178.663 176.094 0.275 0.000 1.051 436 V CA 2.026 64.470 62.300 0.239 0.000 1.036 436 V CB -0.661 31.338 31.823 0.293 0.000 0.654 436 V HN 0.566 nan 8.190 nan 0.000 0.451 437 I N 0.391 121.118 120.570 0.261 0.000 2.315 437 I HA -0.180 3.990 4.170 0.000 0.000 0.248 437 I C 2.640 178.846 176.117 0.149 0.000 1.117 437 I CA 1.219 62.612 61.300 0.154 0.000 1.404 437 I CB -0.554 37.499 38.000 0.089 0.000 1.071 437 I HN 0.274 nan 8.210 nan 0.000 0.419 438 A N 0.428 123.385 122.820 0.229 0.000 1.908 438 A HA -0.278 4.043 4.320 0.000 0.000 0.218 438 A C 2.323 180.157 177.584 0.418 0.000 1.181 438 A CA 2.043 54.281 52.037 0.334 0.000 0.627 438 A CB -0.594 18.555 19.000 0.248 0.000 0.818 438 A HN 0.505 nan 8.150 nan 0.000 0.445 439 E N -1.855 118.509 120.200 0.273 0.000 2.072 439 E HA -0.212 4.138 4.350 0.000 0.000 0.191 439 E C 1.828 178.518 176.600 0.150 0.000 0.985 439 E CA 1.147 57.705 56.400 0.263 0.000 0.801 439 E CB -0.299 29.516 29.700 0.193 0.000 0.750 439 E HN 0.668 nan 8.360 nan 0.000 0.452 440 Y N 0.682 120.906 120.300 -0.126 0.000 2.352 440 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 440 Y C 1.951 177.576 175.900 -0.459 0.000 1.136 440 Y CA 0.833 58.666 58.100 -0.444 0.000 1.227 440 Y CB -0.176 37.713 38.460 -0.952 0.000 0.991 440 Y HN -0.084 nan 8.280 nan 0.000 0.545 441 V N -0.243 119.411 119.914 -0.433 0.000 2.392 441 V HA -0.326 3.794 4.120 0.000 0.000 0.249 441 V C 2.577 178.157 176.094 -0.857 0.000 1.059 441 V CA 2.003 63.933 62.300 -0.618 0.000 1.051 441 V CB -1.481 30.044 31.823 -0.497 0.000 0.658 441 V HN 0.603 nan 8.190 nan 0.000 0.455 442 G N -0.563 107.748 108.800 -0.815 0.000 2.422 442 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 442 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 442 G C 1.632 176.263 174.900 -0.449 0.000 1.146 442 G CA 1.150 45.773 45.100 -0.795 0.000 0.769 442 G HN 0.406 nan 8.290 nan 0.000 0.547 443 V N 1.152 120.807 119.914 -0.433 0.000 2.307 443 V HA -0.191 3.929 4.120 0.000 0.000 0.245 443 V C 2.904 178.707 176.094 -0.485 0.000 1.045 443 V CA 2.023 64.087 62.300 -0.393 0.000 1.024 443 V CB -0.457 31.148 31.823 -0.363 0.000 0.651 443 V HN 0.361 nan 8.190 nan 0.000 0.449 444 M N -0.794 118.365 119.600 -0.735 0.000 2.108 444 M HA -0.210 4.270 4.480 0.000 0.000 0.261 444 M C 2.262 178.324 176.300 -0.397 0.000 1.066 444 M CA 1.800 56.786 55.300 -0.522 0.000 1.107 444 M CB -0.577 31.698 32.600 -0.542 0.000 1.356 444 M HN 0.342 nan 8.290 nan 0.000 0.406 445 L N 0.626 121.613 121.223 -0.393 0.000 2.042 445 L HA -0.227 4.113 4.340 0.000 0.000 0.210 445 L C 2.485 179.231 176.870 -0.206 0.000 1.076 445 L CA 1.997 56.688 54.840 -0.249 0.000 0.749 445 L CB -0.775 41.119 42.059 -0.275 0.000 0.893 445 L HN 0.269 nan 8.230 nan 0.000 0.432 446 Q N -0.144 119.516 119.800 -0.234 0.000 2.119 446 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 446 Q C 2.060 177.923 176.000 -0.228 0.000 0.972 446 Q CA 1.958 57.651 55.803 -0.184 0.000 0.847 446 Q CB -0.159 28.496 28.738 -0.138 0.000 0.903 446 Q HN 0.641 nan 8.270 nan 0.000 0.433 447 E N -1.074 118.950 120.200 -0.294 0.000 2.110 447 E HA -0.216 4.134 4.350 0.000 0.000 0.193 447 E C 1.722 177.951 176.600 -0.617 0.000 0.988 447 E CA 1.144 57.332 56.400 -0.354 0.000 0.804 447 E CB -0.317 29.227 29.700 -0.259 0.000 0.745 447 E HN 0.548 nan 8.360 nan 0.000 0.458 448 Y N 1.964 121.689 120.300 -0.960 0.000 2.114 448 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 448 Y C 2.081 177.728 175.900 -0.421 0.000 1.143 448 Y CA 1.492 59.062 58.100 -0.883 0.000 1.135 448 Y CB 0.153 38.212 38.460 -0.669 0.000 0.980 448 Y HN -0.149 nan 8.280 nan 0.000 0.499 449 K N 0.092 120.230 120.400 -0.438 0.000 2.074 449 K HA -0.216 4.104 4.320 0.000 0.000 0.209 449 K C 1.521 177.957 176.600 -0.273 0.000 1.048 449 K CA 1.814 57.870 56.287 -0.385 0.000 0.926 449 K CB -0.248 32.114 32.500 -0.229 0.000 0.713 449 K HN 0.403 nan 8.250 nan 0.000 0.444 450 D N 0.289 120.558 120.400 -0.218 0.000 2.144 450 D HA -0.168 4.472 4.640 0.000 0.000 0.199 450 D C 1.591 177.824 176.300 -0.112 0.000 0.984 450 D CA 0.891 54.809 54.000 -0.137 0.000 0.834 450 D CB -0.393 40.346 40.800 -0.102 0.000 0.955 450 D HN 0.262 nan 8.370 nan 0.000 0.465 451 N N 0.481 119.105 118.700 -0.127 0.000 2.142 451 N HA -0.089 4.651 4.740 0.000 0.000 0.186 451 N C 1.991 177.462 175.510 -0.065 0.000 1.023 451 N CA 0.467 53.497 53.050 -0.033 0.000 0.852 451 N CB 0.068 38.609 38.487 0.090 0.000 0.998 451 N HN 0.126 nan 8.380 nan 0.000 0.424 452 I N 1.215 121.682 120.570 -0.171 0.000 2.286 452 I HA -0.215 3.955 4.170 0.000 0.000 0.248 452 I C 2.423 178.474 176.117 -0.110 0.000 1.115 452 I CA 0.963 62.160 61.300 -0.171 0.000 1.392 452 I CB -0.301 37.507 38.000 -0.321 0.000 1.065 452 I HN 0.150 nan 8.210 nan 0.000 0.418 453 A N 0.469 123.219 122.820 -0.116 0.000 2.067 453 A HA -0.167 4.153 4.320 0.000 0.000 0.219 453 A C 2.185 179.741 177.584 -0.047 0.000 1.158 453 A CA 1.248 53.238 52.037 -0.078 0.000 0.661 453 A CB -0.374 18.580 19.000 -0.077 0.000 0.801 453 A HN 0.341 nan 8.150 nan 0.000 0.452 454 K N -1.560 118.817 120.400 -0.038 0.000 2.432 454 K HA 0.138 4.458 4.320 0.000 0.000 0.196 454 K C 1.089 177.684 176.600 -0.008 0.000 1.038 454 K CA 0.543 56.821 56.287 -0.015 0.000 0.986 454 K CB -0.064 32.435 32.500 -0.001 0.000 0.782 454 K HN 0.661 nan 8.250 nan 0.000 0.485 455 G N 2.248 111.040 108.800 -0.013 0.000 2.163 455 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 455 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 455 G C -0.494 174.412 174.900 0.011 0.000 0.991 455 G CA -0.043 45.055 45.100 -0.003 0.000 0.653 455 G HN 0.346 nan 8.290 nan 0.000 0.518 456 D N 1.188 121.596 120.400 0.015 0.000 2.393 456 D HA 0.324 4.964 4.640 0.000 0.000 0.232 456 D C 1.292 177.617 176.300 0.042 0.000 1.192 456 D CA -0.065 53.958 54.000 0.039 0.000 0.882 456 D CB -0.582 40.252 40.800 0.058 0.000 1.038 456 D HN 0.597 nan 8.370 nan 0.000 0.499 457 N N 2.094 120.827 118.700 0.055 0.000 2.234 457 N HA 0.077 4.817 4.740 0.000 0.000 0.227 457 N C -0.613 174.969 175.510 0.120 0.000 1.151 457 N CA -0.559 52.537 53.050 0.077 0.000 0.865 457 N CB 0.677 39.209 38.487 0.075 0.000 1.066 457 N HN -0.013 nan 8.380 nan 0.000 0.515 458 V N 2.299 122.275 119.914 0.104 0.000 2.498 458 V HA 0.186 4.306 4.120 0.000 0.000 0.279 458 V C 1.115 177.253 176.094 0.073 0.000 1.048 458 V CA -0.477 61.890 62.300 0.111 0.000 0.967 458 V CB 1.076 32.956 31.823 0.094 0.000 0.988 458 V HN 0.411 nan 8.190 nan 0.000 0.473 459 I N 0.844 121.433 120.570 0.032 0.000 4.439 459 I HA 0.478 4.648 4.170 0.000 0.000 0.331 459 I C 0.339 176.435 176.117 -0.035 0.000 1.345 459 I CA 0.125 61.392 61.300 -0.055 0.000 1.193 459 I CB 0.786 38.648 38.000 -0.231 0.000 1.221 459 I HN 0.573 nan 8.210 nan 0.000 0.429 460 C N 2.145 121.465 119.300 0.033 0.000 2.783 460 C HA 0.861 5.321 4.460 0.000 0.000 0.312 460 C C -0.135 174.928 174.990 0.123 0.000 1.182 460 C CA -0.049 59.015 59.018 0.076 0.000 1.432 460 C CB 1.201 28.997 27.740 0.094 0.000 1.933 460 C HN 0.497 nan 8.230 nan 0.000 0.473 461 A N 6.357 129.265 122.820 0.147 0.000 2.340 461 A HA 0.932 5.252 4.320 0.000 0.000 0.331 461 A C -2.662 175.075 177.584 0.255 0.000 1.140 461 A CA -1.116 51.023 52.037 0.170 0.000 0.801 461 A CB 0.921 20.014 19.000 0.155 0.000 1.234 461 A HN 0.765 nan 8.150 nan 0.000 0.469 462 P HA 0.369 nan 4.420 nan 0.000 0.274 462 P C -0.794 176.678 177.300 0.286 0.000 1.237 462 P CA 0.045 63.246 63.100 0.169 0.000 0.793 462 P CB 0.557 32.293 31.700 0.060 0.000 0.977 463 W N -0.561 120.766 121.300 0.045 0.000 3.005 463 W HA 0.525 5.185 4.660 0.000 0.000 0.343 463 W C -1.624 174.919 176.519 0.040 0.000 1.243 463 W CA -0.791 56.582 57.345 0.047 0.000 1.186 463 W CB 0.884 30.375 29.460 0.053 0.000 1.453 463 W HN 0.312 nan 8.180 nan 0.000 0.575 464 E N 1.454 121.783 120.200 0.216 0.000 2.293 464 E HA 0.371 4.721 4.350 0.000 0.000 0.270 464 E C -1.060 175.716 176.600 0.293 0.000 0.879 464 E CA -1.362 55.056 56.400 0.029 0.000 0.756 464 E CB 3.116 32.833 29.700 0.027 0.000 1.208 464 E HN 0.288 nan 8.360 nan 0.000 0.428 465 M N 4.814 124.523 119.600 0.182 0.000 2.143 465 M HA 0.215 4.695 4.480 0.000 0.000 0.348 465 M C -2.328 174.073 176.300 0.168 0.000 1.375 465 M CA -1.643 53.844 55.300 0.312 0.000 1.124 465 M CB 0.363 33.120 32.600 0.263 0.000 1.669 465 M HN 0.203 nan 8.290 nan 0.000 0.469 466 P HA 0.187 nan 4.420 nan 0.000 0.274 466 P C -0.393 176.952 177.300 0.075 0.000 1.237 466 P CA -0.290 62.867 63.100 0.094 0.000 0.793 466 P CB 0.803 32.552 31.700 0.082 0.000 0.977 467 K N 0.137 120.566 120.400 0.049 0.000 2.116 467 K HA 0.011 4.331 4.320 0.000 0.000 0.203 467 K C 0.864 177.482 176.600 0.030 0.000 1.052 467 K CA 1.163 57.474 56.287 0.039 0.000 0.952 467 K CB 0.200 32.716 32.500 0.026 0.000 0.729 467 K HN 0.558 nan 8.250 nan 0.000 0.446 468 Q N -0.814 118.998 119.800 0.019 0.000 2.337 468 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 468 Q C -1.635 174.360 176.000 -0.008 0.000 1.043 468 Q CA -0.573 55.230 55.803 0.001 0.000 0.794 468 Q CB 2.395 31.126 28.738 -0.011 0.000 1.281 468 Q HN 0.157 nan 8.270 nan 0.000 0.446 469 A N 2.697 125.501 122.820 -0.027 0.000 2.597 469 A HA 0.559 4.879 4.320 0.000 0.000 0.292 469 A C -1.824 175.698 177.584 -0.103 0.000 1.057 469 A CA -0.892 51.117 52.037 -0.046 0.000 0.674 469 A CB 1.459 20.460 19.000 0.002 0.000 1.278 469 A HN 0.726 nan 8.150 nan 0.000 0.416 470 E N 0.416 120.509 120.200 -0.179 0.000 2.238 470 E HA 0.714 5.064 4.350 0.000 0.000 0.267 470 E C -0.008 176.563 176.600 -0.048 0.000 0.887 470 E CA -0.912 55.315 56.400 -0.289 0.000 0.769 470 E CB 2.334 31.482 29.700 -0.920 0.000 1.187 470 E HN 1.118 nan 8.360 nan 0.000 0.416 471 G N 0.355 109.273 108.800 0.197 0.000 2.690 471 G HA2 0.555 4.515 3.960 0.000 0.000 0.293 471 G HA3 0.555 4.515 3.960 0.000 0.000 0.293 471 G C -1.650 173.385 174.900 0.225 0.000 1.399 471 G CA -0.725 44.496 45.100 0.202 0.000 0.890 471 G HN 0.435 nan 8.290 nan 0.000 0.485 472 V N -0.381 119.447 119.914 -0.145 0.000 2.888 472 V HA 0.921 5.041 4.120 0.000 0.000 0.309 472 V C -0.150 175.444 176.094 -0.834 0.000 1.114 472 V CA 0.156 61.990 62.300 -0.777 0.000 0.940 472 V CB 2.130 33.107 31.823 -1.409 0.000 1.021 472 V HN 1.479 nan 8.190 nan 0.000 0.426 473 G N 4.509 112.722 108.800 -0.978 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 -1.640 172.715 174.900 -0.909 0.000 1.322 473 G CA -0.482 44.165 45.100 -0.754 0.000 0.969 473 G HN 0.538 nan 8.290 nan 0.000 0.490 474 F N 1.331 121.079 119.950 -0.336 0.000 2.482 474 F HA 0.592 5.119 4.527 0.000 0.000 0.331 474 F C 0.007 175.720 175.800 -0.145 0.000 1.115 474 F CA -0.931 56.930 58.000 -0.232 0.000 0.955 474 F CB 2.824 41.660 39.000 -0.273 0.000 1.136 474 F HN 0.219 nan 8.300 nan 0.000 0.452 475 V N 2.983 122.961 119.914 0.108 0.000 2.588 475 V HA 0.298 4.419 4.120 0.000 0.000 0.304 475 V C -0.629 175.502 176.094 0.062 0.000 1.042 475 V CA -1.032 61.262 62.300 -0.011 0.000 0.877 475 V CB 2.017 33.731 31.823 -0.180 0.000 0.996 475 V HN 0.719 nan 8.190 nan 0.000 0.425 476 N N 3.104 121.820 118.700 0.025 0.000 2.500 476 N HA 0.505 5.245 4.740 0.000 0.000 0.236 476 N C -0.093 175.432 175.510 0.025 0.000 1.022 476 N CA -0.031 53.023 53.050 0.007 0.000 0.935 476 N CB 1.649 40.160 38.487 0.040 0.000 1.147 476 N HN 0.877 nan 8.380 nan 0.000 0.512 477 A N 4.398 127.158 122.820 -0.100 0.000 2.246 477 A HA 0.451 4.771 4.320 0.000 0.000 0.291 477 A C -1.425 175.928 177.584 -0.385 0.000 1.103 477 A CA -1.209 50.679 52.037 -0.248 0.000 0.844 477 A CB 0.106 18.974 19.000 -0.220 0.000 1.136 477 A HN 0.433 nan 8.150 nan 0.000 0.500 478 P HA -0.113 nan 4.420 nan 0.000 0.220 478 P C 0.800 178.092 177.300 -0.012 0.000 1.144 478 P CA 1.369 64.169 63.100 -0.499 0.000 0.800 478 P CB 0.098 31.500 31.700 -0.497 0.000 0.772 479 R N -1.903 118.573 120.500 -0.039 0.000 2.362 479 R HA 0.439 4.779 4.340 0.000 0.000 0.227 479 R C 1.020 177.319 176.300 -0.003 0.000 0.905 479 R CA 0.358 56.473 56.100 0.024 0.000 1.067 479 R CB 0.497 30.825 30.300 0.047 0.000 1.078 479 R HN 0.178 nan 8.270 nan 0.000 0.516 480 G N -0.283 108.479 108.800 -0.064 0.000 2.265 480 G HA2 -0.099 3.861 3.960 0.000 0.000 0.246 480 G HA3 -0.099 3.861 3.960 0.000 0.000 0.246 480 G C -0.712 174.018 174.900 -0.283 0.000 1.299 480 G CA -0.772 44.233 45.100 -0.159 0.000 1.117 480 G HN 0.179 nan 8.290 nan 0.000 0.485 481 G N -0.136 108.295 108.800 -0.614 0.000 2.367 481 G HA2 0.612 4.572 3.960 0.000 0.000 0.280 481 G HA3 0.612 4.572 3.960 0.000 0.000 0.280 481 G C -0.281 174.375 174.900 -0.406 0.000 1.175 481 G CA 0.425 44.828 45.100 -1.162 0.000 1.001 481 G HN 1.328 nan 8.290 nan 0.000 0.437 482 L N 3.523 124.775 121.223 0.048 0.000 2.295 482 L HA 0.758 5.098 4.340 0.000 0.000 0.285 482 L C 0.179 177.294 176.870 0.409 0.000 1.035 482 L CA -0.553 54.422 54.840 0.224 0.000 0.806 482 L CB 1.839 43.878 42.059 -0.033 0.000 1.214 482 L HN 0.481 nan 8.230 nan 0.000 0.426 483 S N 2.628 118.578 115.700 0.416 0.000 2.547 483 S HA 0.605 5.075 4.470 0.000 0.000 0.281 483 S C -0.911 173.773 174.600 0.140 0.000 1.118 483 S CA -0.759 57.486 58.200 0.075 0.000 0.947 483 S CB 0.951 64.224 63.200 0.120 0.000 1.053 483 S HN 0.762 nan 8.310 nan 0.000 0.482 484 H N 0.702 119.500 119.070 -0.453 0.000 2.495 484 H HA 0.465 5.021 4.556 0.000 0.000 0.348 484 H C -1.540 173.342 175.328 -0.743 0.000 1.113 484 H CA -0.711 55.135 56.048 -0.336 0.000 1.195 484 H CB 1.279 30.971 29.762 -0.117 0.000 1.521 484 H HN 0.616 nan 8.280 nan 0.000 0.509 485 W N 4.091 125.054 121.300 -0.562 0.000 2.619 485 W HA 0.479 5.139 4.660 0.000 0.000 0.327 485 W C -0.722 175.469 176.519 -0.547 0.000 1.027 485 W CA -0.532 56.511 57.345 -0.504 0.000 1.233 485 W CB 1.170 30.314 29.460 -0.527 0.000 1.370 485 W HN 0.323 nan 8.180 nan 0.000 0.453 486 I N 3.634 124.179 120.570 -0.041 0.000 2.569 486 I HA 0.533 4.704 4.170 0.000 0.000 0.296 486 I C -0.489 175.729 176.117 0.169 0.000 1.028 486 I CA -1.206 60.057 61.300 -0.062 0.000 1.082 486 I CB 1.181 39.133 38.000 -0.080 0.000 1.264 486 I HN 0.252 nan 8.210 nan 0.000 0.429 487 R N 7.970 128.536 120.500 0.110 0.000 2.337 487 R HA 0.522 4.862 4.340 0.000 0.000 0.319 487 R C -1.054 175.273 176.300 0.045 0.000 0.954 487 R CA -0.652 55.466 56.100 0.029 0.000 0.840 487 R CB 1.452 31.765 30.300 0.021 0.000 1.164 487 R HN 0.589 nan 8.270 nan 0.000 0.472 488 I N 2.262 122.847 120.570 0.026 0.000 2.365 488 I HA 0.167 4.337 4.170 0.000 0.000 0.291 488 I C 0.323 176.454 176.117 0.023 0.000 1.004 488 I CA -0.304 61.023 61.300 0.044 0.000 1.311 488 I CB 1.242 39.274 38.000 0.053 0.000 1.401 488 I HN 0.383 nan 8.210 nan 0.000 0.491 489 E N 5.341 125.561 120.200 0.032 0.000 2.246 489 E HA 0.204 4.554 4.350 0.000 0.000 0.266 489 E C -0.446 176.170 176.600 0.027 0.000 0.880 489 E CA -0.412 56.000 56.400 0.021 0.000 0.762 489 E CB 1.071 30.781 29.700 0.017 0.000 1.180 489 E HN 0.521 nan 8.360 nan 0.000 0.416 490 D N 3.793 124.207 120.400 0.023 0.000 2.811 490 D HA -0.210 4.431 4.640 0.000 0.000 0.231 490 D C 0.733 177.055 176.300 0.035 0.000 1.157 490 D CA 2.464 56.480 54.000 0.025 0.000 0.716 490 D CB -1.172 39.641 40.800 0.021 0.000 1.077 490 D HN 1.029 nan 8.370 nan 0.000 0.428 491 G N -1.306 107.521 108.800 0.046 0.000 2.162 491 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 491 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 491 G C 0.362 175.304 174.900 0.071 0.000 0.976 491 G CA 0.906 46.045 45.100 0.064 0.000 0.655 491 G HN 0.505 nan 8.290 nan 0.000 0.533 492 K N -0.384 120.050 120.400 0.058 0.000 2.306 492 K HA 0.634 4.954 4.320 0.000 0.000 0.236 492 K C 0.573 177.211 176.600 0.063 0.000 1.013 492 K CA -1.332 54.988 56.287 0.055 0.000 0.857 492 K CB 1.113 33.635 32.500 0.037 0.000 1.214 492 K HN 0.148 nan 8.250 nan 0.000 0.449 493 I N 2.154 122.761 120.570 0.061 0.000 2.483 493 I HA -0.024 4.146 4.170 0.000 0.000 0.291 493 I C 1.502 177.663 176.117 0.072 0.000 1.112 493 I CA 0.278 61.633 61.300 0.092 0.000 1.350 493 I CB 0.368 38.420 38.000 0.088 0.000 1.419 493 I HN 0.800 nan 8.210 nan 0.000 0.523 494 G N 5.495 114.340 108.800 0.075 0.000 2.396 494 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 494 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 494 G C 0.558 175.501 174.900 0.073 0.000 1.166 494 G CA 0.423 45.557 45.100 0.057 0.000 0.793 494 G HN 0.545 nan 8.290 nan 0.000 0.533 495 N N -1.720 117.042 118.700 0.104 0.000 2.367 495 N HA 0.440 5.180 4.740 0.000 0.000 0.278 495 N C -2.421 173.197 175.510 0.181 0.000 1.117 495 N CA -0.911 52.212 53.050 0.121 0.000 0.867 495 N CB 1.862 40.408 38.487 0.097 0.000 1.649 495 N HN -0.073 nan 8.380 nan 0.000 0.479 496 F N 2.099 122.075 119.950 0.043 0.000 2.562 496 F HA 0.479 5.006 4.527 0.000 0.000 0.319 496 F C -0.981 174.830 175.800 0.018 0.000 1.154 496 F CA -0.372 57.650 58.000 0.037 0.000 0.931 496 F CB 1.382 40.366 39.000 -0.026 0.000 1.198 496 F HN 0.242 nan 8.300 nan 0.000 0.444 497 Q N 5.931 125.724 119.800 -0.012 0.000 2.337 497 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 497 Q C -1.555 174.467 176.000 0.036 0.000 1.043 497 Q CA -0.979 54.848 55.803 0.039 0.000 0.794 497 Q CB 2.971 31.670 28.738 -0.064 0.000 1.281 497 Q HN 0.569 nan 8.270 nan 0.000 0.446 498 L N 1.694 122.908 121.223 -0.015 0.000 2.309 498 L HA 0.543 4.883 4.340 0.000 0.000 0.282 498 L C -0.290 176.594 176.870 0.024 0.000 1.036 498 L CA -0.652 54.102 54.840 -0.143 0.000 0.806 498 L CB 1.672 43.337 42.059 -0.657 0.000 1.220 498 L HN 0.256 nan 8.230 nan 0.000 0.429 499 V N 4.057 124.100 119.914 0.215 0.000 2.409 499 V HA 0.556 4.676 4.120 0.000 0.000 0.290 499 V C -0.229 176.080 176.094 0.357 0.000 1.017 499 V CA -0.624 61.821 62.300 0.242 0.000 0.841 499 V CB 1.760 33.742 31.823 0.266 0.000 1.003 499 V HN 0.468 nan 8.190 nan 0.000 0.426 500 V N 6.819 126.921 119.914 0.313 0.000 2.769 500 V HA 0.410 4.530 4.120 0.000 0.000 0.312 500 V C -1.466 174.846 176.094 0.363 0.000 1.058 500 V CA -1.739 60.766 62.300 0.341 0.000 0.952 500 V CB 2.254 34.292 31.823 0.358 0.000 1.019 500 V HN 0.550 nan 8.190 nan 0.000 0.445 501 P HA -0.125 nan 4.420 nan 0.000 0.215 501 P C 1.607 179.064 177.300 0.261 0.000 1.157 501 P CA 1.462 64.713 63.100 0.252 0.000 0.874 501 P CB 0.192 31.940 31.700 0.080 0.000 0.790 502 S N -1.178 114.647 115.700 0.208 0.000 2.447 502 S HA -0.088 4.382 4.470 0.000 0.000 0.233 502 S C 1.766 176.461 174.600 0.159 0.000 1.006 502 S CA 1.546 59.848 58.200 0.170 0.000 0.957 502 S CB -1.183 62.113 63.200 0.159 0.000 0.773 502 S HN 0.324 nan 8.310 nan 0.000 0.507 503 T N 0.718 115.379 114.554 0.179 0.000 2.708 503 T HA -0.139 4.211 4.350 0.000 0.000 0.266 503 T C 1.334 176.050 174.700 0.027 0.000 1.037 503 T CA 1.198 63.346 62.100 0.082 0.000 1.146 503 T CB -0.454 68.442 68.868 0.047 0.000 0.865 503 T HN 0.545 nan 8.240 nan 0.000 0.435 504 W N 1.600 122.938 121.300 0.062 0.000 2.318 504 W HA -0.135 4.525 4.660 0.000 0.000 0.313 504 W C 2.850 179.357 176.519 -0.021 0.000 1.221 504 W CA 1.353 58.716 57.345 0.030 0.000 1.266 504 W CB -0.972 28.493 29.460 0.009 0.000 1.150 504 W HN 0.169 nan 8.180 nan 0.000 0.496 505 T N -0.159 114.512 114.554 0.195 0.000 2.937 505 T HA 0.004 4.354 4.350 0.000 0.000 0.260 505 T C 1.466 176.090 174.700 -0.126 0.000 1.051 505 T CA 0.844 62.946 62.100 0.003 0.000 1.141 505 T CB -0.227 68.644 68.868 0.004 0.000 0.879 505 T HN -0.084 nan 8.240 nan 0.000 0.459 506 L N 0.403 121.600 121.223 -0.042 0.000 2.766 506 L HA 0.411 4.751 4.340 0.000 0.000 0.242 506 L C 1.419 178.290 176.870 0.001 0.000 1.136 506 L CA -0.333 54.479 54.840 -0.046 0.000 0.933 506 L CB -0.014 42.043 42.059 -0.003 0.000 1.241 506 L HN 0.148 nan 8.230 nan 0.000 0.522 507 G N 0.872 109.673 108.800 0.001 0.000 2.699 507 G HA2 0.253 4.213 3.960 0.000 0.000 0.246 507 G HA3 0.253 4.213 3.960 0.000 0.000 0.246 507 G C -2.327 172.554 174.900 -0.033 0.000 1.219 507 G CA -0.501 44.586 45.100 -0.021 0.000 0.866 507 G HN -0.086 nan 8.290 nan 0.000 0.572 508 P HA 0.241 nan 4.420 nan 0.000 0.312 508 P C -0.140 177.136 177.300 -0.040 0.000 1.308 508 P CA -0.755 62.284 63.100 -0.102 0.000 0.743 508 P CB 0.981 32.320 31.700 -0.602 0.000 1.364 509 R N -1.070 119.431 120.500 0.002 0.000 2.784 509 R HA 0.162 4.502 4.340 0.000 0.000 0.266 509 R C 0.618 176.966 176.300 0.080 0.000 1.044 509 R CA -0.091 55.988 56.100 -0.035 0.000 1.151 509 R CB -0.389 29.767 30.300 -0.242 0.000 1.037 509 R HN 0.614 nan 8.270 nan 0.000 0.478 510 C N -0.447 118.861 119.300 0.014 0.000 2.464 510 C HA 0.324 4.784 4.460 0.000 0.000 0.398 510 C C 1.435 176.458 174.990 0.055 0.000 1.451 510 C CA -0.581 58.359 59.018 -0.130 0.000 1.986 510 C CB 0.765 28.113 27.740 -0.654 0.000 2.004 510 C HN 0.952 nan 8.230 nan 0.000 0.530 511 D N -0.532 119.871 120.400 0.006 0.000 2.378 511 D HA -0.077 4.563 4.640 0.000 0.000 0.227 511 D C 1.143 177.482 176.300 0.064 0.000 1.012 511 D CA 0.861 54.913 54.000 0.088 0.000 0.905 511 D CB -0.598 40.305 40.800 0.172 0.000 0.895 511 D HN 0.733 nan 8.370 nan 0.000 0.532 512 K N -0.091 120.310 120.400 0.002 0.000 2.387 512 K HA 0.178 4.498 4.320 0.000 0.000 0.198 512 K C -0.164 176.455 176.600 0.032 0.000 1.022 512 K CA -0.068 56.228 56.287 0.015 0.000 1.128 512 K CB -0.143 32.349 32.500 -0.013 0.000 0.853 512 K HN 0.072 nan 8.250 nan 0.000 0.523 513 N N 1.289 120.036 118.700 0.078 0.000 2.741 513 N HA -0.189 4.551 4.740 0.000 0.000 0.250 513 N C -1.161 174.331 175.510 -0.030 0.000 1.115 513 N CA 0.391 53.472 53.050 0.052 0.000 0.724 513 N CB -0.775 37.751 38.487 0.065 0.000 1.090 513 N HN 0.179 nan 8.380 nan 0.000 0.558 514 K N 1.054 121.431 120.400 -0.038 0.000 2.339 514 K HA 0.234 4.555 4.320 0.000 0.000 0.286 514 K C 0.121 176.686 176.600 -0.058 0.000 1.050 514 K CA -0.492 55.769 56.287 -0.045 0.000 0.956 514 K CB 0.808 33.287 32.500 -0.036 0.000 0.990 514 K HN 0.012 nan 8.250 nan 0.000 0.475 515 L N 2.571 123.755 121.223 -0.065 0.000 2.485 515 L HA -0.040 4.300 4.340 0.000 0.000 0.275 515 L C 0.891 177.732 176.870 -0.049 0.000 1.207 515 L CA 0.585 55.380 54.840 -0.075 0.000 0.855 515 L CB 0.530 42.532 42.059 -0.096 0.000 1.114 515 L HN 0.737 nan 8.230 nan 0.000 0.485 516 S N 3.109 118.782 115.700 -0.046 0.000 2.608 516 S HA 0.294 4.764 4.470 0.000 0.000 0.261 516 S C -1.800 172.760 174.600 -0.068 0.000 1.314 516 S CA -0.927 57.249 58.200 -0.040 0.000 0.992 516 S CB 0.453 63.631 63.200 -0.038 0.000 0.935 516 S HN 0.507 nan 8.310 nan 0.000 0.564 517 P HA -0.118 nan 4.420 nan 0.000 0.215 517 P C 1.736 178.908 177.300 -0.214 0.000 1.157 517 P CA 0.789 63.821 63.100 -0.113 0.000 0.874 517 P CB -0.140 31.488 31.700 -0.121 0.000 0.790 518 V N -0.002 119.649 119.914 -0.438 0.000 2.343 518 V HA -0.279 3.841 4.120 0.000 0.000 0.247 518 V C 2.075 178.102 176.094 -0.110 0.000 1.051 518 V CA 2.044 64.069 62.300 -0.459 0.000 1.036 518 V CB -0.904 30.640 31.823 -0.465 0.000 0.654 518 V HN 0.108 nan 8.190 nan 0.000 0.451 519 E N 0.134 120.276 120.200 -0.097 0.000 2.051 519 E HA -0.179 4.171 4.350 0.000 0.000 0.192 519 E C 2.295 178.864 176.600 -0.051 0.000 0.991 519 E CA 1.391 57.744 56.400 -0.078 0.000 0.799 519 E CB -0.426 29.206 29.700 -0.113 0.000 0.748 519 E HN 0.681 nan 8.360 nan 0.000 0.449 520 A N 1.399 124.197 122.820 -0.036 0.000 1.933 520 A HA -0.200 4.120 4.320 0.000 0.000 0.218 520 A C 2.312 179.931 177.584 0.058 0.000 1.175 520 A CA 1.869 53.904 52.037 -0.004 0.000 0.628 520 A CB -0.666 18.333 19.000 -0.001 0.000 0.814 520 A HN 0.327 nan 8.150 nan 0.000 0.444 521 S N -0.295 115.476 115.700 0.119 0.000 2.423 521 S HA -0.030 4.440 4.470 0.000 0.000 0.231 521 S C 1.745 176.463 174.600 0.197 0.000 1.014 521 S CA 1.295 59.629 58.200 0.224 0.000 0.965 521 S CB -0.561 62.907 63.200 0.446 0.000 0.785 521 S HN 0.446 nan 8.310 nan 0.000 0.495 522 L N 0.862 122.169 121.223 0.139 0.000 2.313 522 L HA 0.175 4.516 4.340 0.000 0.000 0.214 522 L C 0.277 177.183 176.870 0.060 0.000 1.119 522 L CA 0.007 54.913 54.840 0.109 0.000 0.809 522 L CB -0.273 41.830 42.059 0.073 0.000 0.933 522 L HN 0.302 nan 8.230 nan 0.000 0.449 523 I N 0.912 121.507 120.570 0.041 0.000 2.683 523 I HA 0.056 4.226 4.170 0.000 0.000 0.286 523 I C 1.458 177.597 176.117 0.037 0.000 1.175 523 I CA 0.974 62.285 61.300 0.019 0.000 1.429 523 I CB -0.263 37.739 38.000 0.003 0.000 1.371 523 I HN 0.353 nan 8.210 nan 0.000 0.569 524 G N 4.483 113.292 108.800 0.015 0.000 2.175 524 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 524 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 524 G C 0.462 175.319 174.900 -0.072 0.000 0.982 524 G CA 0.052 45.160 45.100 0.014 0.000 0.641 524 G HN 0.590 nan 8.290 nan 0.000 0.527 525 T N 4.301 118.796 114.554 -0.098 0.000 2.817 525 T HA 0.452 4.803 4.350 0.000 0.000 0.295 525 T C -1.863 172.687 174.700 -0.249 0.000 0.958 525 T CA -0.011 61.941 62.100 -0.247 0.000 1.157 525 T CB 1.631 70.458 68.868 -0.067 0.000 0.898 525 T HN 0.293 nan 8.240 nan 0.000 0.536 526 P HA 0.315 nan 4.420 nan 0.000 0.275 526 P C -1.002 176.243 177.300 -0.092 0.000 1.227 526 P CA -0.436 62.528 63.100 -0.226 0.000 0.781 526 P CB 0.753 32.282 31.700 -0.286 0.000 0.906 527 V N 2.581 122.490 119.914 -0.009 0.000 2.380 527 V HA 0.332 4.453 4.120 0.000 0.000 0.286 527 V C 1.289 177.412 176.094 0.048 0.000 1.015 527 V CA -0.333 61.986 62.300 0.032 0.000 0.834 527 V CB 0.861 32.702 31.823 0.030 0.000 1.009 527 V HN 0.650 nan 8.190 nan 0.000 0.428 528 A N 3.032 125.899 122.820 0.078 0.000 1.929 528 A HA 0.023 4.343 4.320 0.000 0.000 0.216 528 A C 0.926 178.507 177.584 -0.005 0.000 1.176 528 A CA 1.444 53.520 52.037 0.066 0.000 0.628 528 A CB -0.009 19.068 19.000 0.129 0.000 0.816 528 A HN 0.734 nan 8.150 nan 0.000 0.444 529 D N -1.946 118.428 120.400 -0.043 0.000 2.386 529 D HA 0.549 5.189 4.640 0.000 0.000 0.247 529 D C 0.595 176.796 176.300 -0.166 0.000 1.336 529 D CA 0.249 54.170 54.000 -0.131 0.000 0.976 529 D CB 1.210 41.864 40.800 -0.244 0.000 1.257 529 D HN 0.063 nan 8.370 nan 0.000 0.570 530 A N 4.082 126.750 122.820 -0.254 0.000 2.076 530 A HA -0.159 4.161 4.320 0.000 0.000 0.220 530 A C 1.791 179.183 177.584 -0.319 0.000 1.160 530 A CA 1.142 52.940 52.037 -0.399 0.000 0.653 530 A CB -0.145 18.282 19.000 -0.955 0.000 0.801 530 A HN 0.541 nan 8.150 nan 0.000 0.455 531 K N -0.936 119.310 120.400 -0.257 0.000 2.366 531 K HA 0.015 4.335 4.320 0.000 0.000 0.198 531 K C 0.199 176.646 176.600 -0.254 0.000 1.044 531 K CA 0.637 56.808 56.287 -0.194 0.000 0.973 531 K CB 0.103 32.522 32.500 -0.134 0.000 0.767 531 K HN 0.328 nan 8.250 nan 0.000 0.475 532 R N 1.171 121.457 120.500 -0.357 0.000 2.653 532 R HA 0.130 4.470 4.340 0.000 0.000 0.269 532 R C -2.584 173.306 176.300 -0.683 0.000 1.603 532 R CA -1.089 54.531 56.100 -0.800 0.000 1.671 532 R CB 1.158 31.267 30.300 -0.318 0.000 1.300 532 R HN -0.048 nan 8.270 nan 0.000 0.668 533 P HA -0.003 nan 4.420 nan 0.000 0.220 533 P C 0.947 178.225 177.300 -0.036 0.000 1.806 533 P CA 0.072 63.069 63.100 -0.172 0.000 0.976 533 P CB 0.707 32.355 31.700 -0.086 0.000 1.952 534 V N 2.011 121.896 119.914 -0.049 0.000 2.568 534 V HA -0.263 3.857 4.120 0.000 0.000 0.253 534 V C 1.939 177.988 176.094 -0.076 0.000 1.072 534 V CA 2.139 64.465 62.300 0.044 0.000 1.084 534 V CB -0.623 31.141 31.823 -0.097 0.000 0.676 534 V HN 0.175 nan 8.190 nan 0.000 0.469 535 E N 0.229 120.439 120.200 0.016 0.000 2.106 535 E HA -0.149 4.201 4.350 0.000 0.000 0.192 535 E C 1.976 178.680 176.600 0.174 0.000 0.984 535 E CA 1.756 58.265 56.400 0.183 0.000 0.806 535 E CB -0.293 29.595 29.700 0.313 0.000 0.750 535 E HN 0.668 nan 8.360 nan 0.000 0.458 536 I N 0.516 121.141 120.570 0.092 0.000 2.226 536 I HA -0.265 3.905 4.170 0.000 0.000 0.245 536 I C 2.098 178.225 176.117 0.017 0.000 1.100 536 I CA 0.966 62.313 61.300 0.079 0.000 1.374 536 I CB -0.241 37.795 38.000 0.060 0.000 1.057 536 I HN 0.121 nan 8.210 nan 0.000 0.413 537 L N 0.168 121.361 121.223 -0.050 0.000 2.046 537 L HA -0.206 4.134 4.340 0.000 0.000 0.208 537 L C 2.784 179.534 176.870 -0.200 0.000 1.077 537 L CA 1.392 56.093 54.840 -0.232 0.000 0.747 537 L CB -0.614 41.361 42.059 -0.140 0.000 0.896 537 L HN 0.201 nan 8.230 nan 0.000 0.432 538 R N -0.681 119.703 120.500 -0.193 0.000 2.083 538 R HA -0.147 4.193 4.340 0.000 0.000 0.237 538 R C 2.315 178.657 176.300 0.071 0.000 1.137 538 R CA 1.992 57.948 56.100 -0.240 0.000 0.951 538 R CB -0.625 29.121 30.300 -0.923 0.000 0.851 538 R HN 0.311 nan 8.270 nan 0.000 0.434 539 T N 0.518 115.159 114.554 0.146 0.000 2.737 539 T HA -0.076 4.274 4.350 0.000 0.000 0.265 539 T C 1.983 176.832 174.700 0.248 0.000 1.038 539 T CA 1.237 63.492 62.100 0.258 0.000 1.144 539 T CB -0.111 68.969 68.868 0.354 0.000 0.866 539 T HN -0.017 nan 8.240 nan 0.000 0.434 540 V N 1.096 121.118 119.914 0.181 0.000 2.295 540 V HA -0.220 3.900 4.120 0.000 0.000 0.246 540 V C 2.144 178.363 176.094 0.208 0.000 1.049 540 V CA 1.811 64.237 62.300 0.210 0.000 1.024 540 V CB -0.727 31.108 31.823 0.021 0.000 0.648 540 V HN 0.661 nan 8.190 nan 0.000 0.447 541 H N 0.232 119.344 119.070 0.070 0.000 2.456 541 H HA -0.119 4.437 4.556 0.000 0.000 0.296 541 H C 2.455 177.637 175.328 -0.242 0.000 1.079 541 H CA 1.212 57.210 56.048 -0.083 0.000 1.322 541 H CB 0.022 29.642 29.762 -0.237 0.000 1.388 541 H HN 0.599 nan 8.280 nan 0.000 0.538 542 S N 0.373 116.034 115.700 -0.066 0.000 2.442 542 S HA -0.157 4.313 4.470 0.000 0.000 0.236 542 S C 1.492 175.998 174.600 -0.157 0.000 1.007 542 S CA 0.886 59.039 58.200 -0.078 0.000 0.965 542 S CB -0.462 62.734 63.200 -0.007 0.000 0.773 542 S HN 0.278 nan 8.310 nan 0.000 0.504 543 F N 1.775 121.748 119.950 0.038 0.000 2.780 543 F HA 0.257 4.784 4.527 0.000 0.000 0.299 543 F C 0.880 176.653 175.800 -0.045 0.000 1.146 543 F CA 0.135 58.148 58.000 0.021 0.000 1.428 543 F CB -0.433 38.603 39.000 0.061 0.000 1.115 543 F HN 0.146 nan 8.300 nan 0.000 0.583 544 D N 0.135 120.561 120.400 0.043 0.000 2.746 544 D HA -0.143 4.497 4.640 0.000 0.000 0.241 544 D C -2.442 173.907 176.300 0.083 0.000 1.140 544 D CA -0.158 53.776 54.000 -0.111 0.000 0.707 544 D CB -0.425 40.105 40.800 -0.451 0.000 1.034 544 D HN 0.117 nan 8.370 nan 0.000 0.423 548 A N 0.761 123.651 122.820 0.117 0.000 1.902 548 A HA -0.198 4.122 4.320 0.000 0.000 0.217 548 A C 2.443 180.111 177.584 0.141 0.000 1.181 548 A CA 2.409 54.509 52.037 0.105 0.000 0.623 548 A CB -0.979 18.069 19.000 0.079 0.000 0.818 548 A HN 0.500 nan 8.150 nan 0.000 0.443 549 C N -1.139 118.269 119.300 0.180 0.000 2.413 549 C HA -0.045 4.415 4.460 0.000 0.000 0.277 549 C C 3.035 178.234 174.990 0.347 0.000 1.228 549 C CA 0.980 60.157 59.018 0.265 0.000 1.731 549 C CB -1.572 26.344 27.740 0.293 0.000 2.042 549 C HN 0.707 nan 8.230 nan 0.000 0.468 550 G N -0.653 108.299 108.800 0.254 0.000 2.422 550 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 550 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 550 G C 1.560 176.558 174.900 0.164 0.000 1.140 550 G CA 1.444 46.685 45.100 0.235 0.000 0.775 550 G HN 0.444 nan 8.290 nan 0.000 0.545 551 V N 1.237 121.203 119.914 0.088 0.000 2.672 551 V HA 0.128 4.248 4.120 0.000 0.000 0.242 551 V C 1.151 176.921 176.094 -0.539 0.000 1.059 551 V CA 0.697 62.947 62.300 -0.083 0.000 1.081 551 V CB -0.702 31.211 31.823 0.150 0.000 0.752 551 V HN 0.760 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.085 119.070 0.025 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 552 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496