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 1ubh_1_L DATA FIRST_RESID 19 DATA SEQUENCE SSYSGPIVVD PVTRIEGHLR IEVEVENGKV KNAYSSSTLF RGLEIILKGR DATA SEQUENCE DPRDAQHFTQ RTCGVCTYTH ALASTRCVDN AVGVHIPKNA TYIRNLVLGA DATA SEQUENCE QYLHDHIVHF YHLHALDFVD VTAALKADPA KAAKVASSIS PRKTTAADLK DATA SEQUENCE AVQDKLKTFV ETGQLGPFTN AYFLGGHPAY YLDPETNLIA TAHYLEALRL DATA SEQUENCE QVKAARAMAV FGAKNPHTQF TVVGGVTCYD ALTPQRIAEF EALWKETKAF DATA SEQUENCE VDEVYIPDLL VVAAAYKDWT QYGGTDNFIT FGEFPKDEYD LNSRFFKPGV DATA SEQUENCE VFKRDFKNIK PFDKMQIEEH VRHSWYEGAE ARHPWKGQTQ PKYTDLHGDD DATA SEQUENCE RYSWMKAPRY MGEPMETGPL AQVLIAYSQG HPKVKAVTDA VLAKLGVGPE DATA SEQUENCE ALFSTLGRTA ARGIETAVIA EYVGVMLQEY KDNIAKGDNV ICAPWEMPKQ DATA SEQUENCE AEGVGFVNAP RGGLSHWIRI EDGKIGNFQL VVPSTWTLGP RCDKNKLSPV DATA SEQUENCE EASLIGTPVA DAKRPVEILR TVHSFDPCIA CGVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.629 174.600 0.048 0.000 1.055 19 S CA 0.000 58.219 58.200 0.032 0.000 1.107 19 S CB 0.000 63.218 63.200 0.030 0.000 0.593 20 S N 1.056 116.783 115.700 0.045 0.000 2.451 20 S HA 0.690 5.160 4.470 0.000 0.000 0.301 20 S C -0.522 174.125 174.600 0.080 0.000 1.116 20 S CA -0.758 57.482 58.200 0.066 0.000 1.093 20 S CB 1.024 64.251 63.200 0.045 0.000 1.017 20 S HN 0.516 nan 8.310 nan 0.000 0.482 21 Y N 2.716 123.012 120.300 -0.006 0.000 2.425 21 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 21 Y C -0.201 175.695 175.900 -0.007 0.000 1.157 21 Y CA 0.378 58.473 58.100 -0.007 0.000 1.372 21 Y CB 0.575 39.030 38.460 -0.009 0.000 1.253 21 Y HN 0.761 nan 8.280 nan 0.000 0.536 22 S N 3.855 119.135 115.700 -0.700 0.000 2.561 22 S HA 0.850 5.320 4.470 0.000 0.000 0.303 22 S C -0.336 173.716 174.600 -0.914 0.000 1.110 22 S CA -0.104 57.758 58.200 -0.564 0.000 1.034 22 S CB 1.317 64.350 63.200 -0.278 0.000 1.010 22 S HN 1.249 nan 8.310 nan 0.000 0.482 23 G N 3.224 111.692 108.800 -0.554 0.000 0.000 23 G HA2 0.292 4.252 3.960 0.000 0.000 0.000 23 G HA3 0.292 4.252 3.960 0.000 0.000 0.000 23 G C -3.658 171.309 174.900 0.112 0.000 0.000 23 G CA -0.830 44.097 45.100 -0.288 0.000 0.000 23 G HN 0.445 nan 8.290 nan 0.000 0.000 24 P HA 0.674 nan 4.420 nan 0.000 0.276 24 P C -0.562 176.875 177.300 0.229 0.000 1.244 24 P CA -0.350 62.852 63.100 0.170 0.000 0.801 24 P CB 1.351 33.109 31.700 0.096 0.000 1.006 25 I N 0.421 121.076 120.570 0.141 0.000 2.569 25 I HA 0.345 4.515 4.170 0.000 0.000 0.290 25 I C -0.577 175.584 176.117 0.074 0.000 1.088 25 I CA -1.151 60.191 61.300 0.071 0.000 1.047 25 I CB 2.529 40.542 38.000 0.022 0.000 1.237 25 I HN -0.035 nan 8.210 nan 0.000 0.421 26 V N 6.345 126.297 119.914 0.064 0.000 2.555 26 V HA 0.438 4.558 4.120 0.000 0.000 0.302 26 V C -0.320 175.822 176.094 0.080 0.000 1.038 26 V CA -0.687 61.660 62.300 0.080 0.000 0.887 26 V CB 2.348 34.220 31.823 0.081 0.000 0.991 26 V HN 0.416 nan 8.190 nan 0.000 0.434 27 V N 3.604 123.574 119.914 0.093 0.000 2.284 27 V HA 0.543 4.663 4.120 0.000 0.000 0.274 27 V C -0.859 175.301 176.094 0.110 0.000 1.023 27 V CA -0.240 62.122 62.300 0.103 0.000 0.808 27 V CB 1.255 33.139 31.823 0.102 0.000 1.035 27 V HN 0.920 nan 8.190 nan 0.000 0.445 28 D N 5.375 125.841 120.400 0.110 0.000 2.470 28 D HA 0.437 5.078 4.640 0.000 0.000 0.233 28 D C -2.343 174.023 176.300 0.109 0.000 1.372 28 D CA -0.664 53.407 54.000 0.119 0.000 0.994 28 D CB 2.504 43.376 40.800 0.121 0.000 1.377 28 D HN 0.405 nan 8.370 nan 0.000 0.586 29 P HA 0.323 nan 4.420 nan 0.000 0.282 29 P C -0.404 176.967 177.300 0.117 0.000 1.249 29 P CA -0.592 62.588 63.100 0.134 0.000 0.806 29 P CB 1.272 33.058 31.700 0.143 0.000 0.984 30 V N 3.213 123.200 119.914 0.122 0.000 2.421 30 V HA 0.095 4.215 4.120 0.000 0.000 0.271 30 V C 1.337 177.508 176.094 0.129 0.000 1.031 30 V CA 0.098 62.462 62.300 0.108 0.000 1.032 30 V CB -0.257 31.620 31.823 0.091 0.000 1.009 30 V HN 0.866 nan 8.190 nan 0.000 0.477 31 T N 2.491 117.122 114.554 0.128 0.000 2.824 31 T HA 0.517 4.867 4.350 0.000 0.000 0.277 31 T C 0.582 175.403 174.700 0.202 0.000 0.975 31 T CA -0.759 61.413 62.100 0.121 0.000 0.966 31 T CB 0.546 69.449 68.868 0.058 0.000 1.054 31 T HN 0.620 nan 8.240 nan 0.000 0.533 32 R N -0.139 120.417 120.500 0.093 0.000 3.422 32 R HA -0.133 4.207 4.340 0.000 0.000 0.267 32 R C -0.140 176.179 176.300 0.032 0.000 1.074 32 R CA 0.830 56.929 56.100 -0.002 0.000 0.718 32 R CB -2.185 28.020 30.300 -0.158 0.000 1.157 32 R HN 0.808 nan 8.270 nan 0.000 0.440 33 I N -4.587 116.055 120.570 0.121 0.000 3.174 33 I HA 0.549 4.719 4.170 0.000 0.000 0.313 33 I C -0.119 176.048 176.117 0.083 0.000 1.155 33 I CA -1.245 60.143 61.300 0.146 0.000 0.977 33 I CB 1.974 40.087 38.000 0.190 0.000 1.248 33 I HN -0.221 nan 8.210 nan 0.000 0.453 34 E N 1.909 122.160 120.200 0.086 0.000 2.313 34 E HA 0.546 4.896 4.350 0.000 0.000 0.276 34 E C 0.208 176.811 176.600 0.005 0.000 1.031 34 E CA 1.134 57.559 56.400 0.042 0.000 0.857 34 E CB 1.130 30.872 29.700 0.070 0.000 1.040 34 E HN 1.039 nan 8.360 nan 0.000 0.408 35 G N 3.916 112.650 108.800 -0.111 0.000 2.681 35 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 35 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 35 G C -0.997 173.722 174.900 -0.300 0.000 1.353 35 G CA -0.180 44.777 45.100 -0.239 0.000 0.872 35 G HN 0.760 nan 8.290 nan 0.000 0.557 36 H N -0.714 118.429 119.070 0.120 0.000 2.691 36 H HA 0.585 5.141 4.556 0.000 0.000 0.281 36 H C -0.026 175.397 175.328 0.159 0.000 1.121 36 H CA -0.519 55.608 56.048 0.131 0.000 1.254 36 H CB 1.334 31.173 29.762 0.127 0.000 1.390 36 H HN 0.530 nan 8.280 nan 0.000 0.491 37 L N 2.997 124.356 121.223 0.227 0.000 2.341 37 L HA 0.444 4.784 4.340 0.000 0.000 0.278 37 L C -0.554 176.427 176.870 0.184 0.000 1.005 37 L CA -0.708 54.250 54.840 0.196 0.000 0.818 37 L CB 1.374 43.524 42.059 0.152 0.000 1.259 37 L HN 0.547 nan 8.230 nan 0.000 0.418 38 R N 6.051 126.664 120.500 0.188 0.000 2.310 38 R HA 0.552 4.892 4.340 0.000 0.000 0.324 38 R C -1.503 174.888 176.300 0.152 0.000 0.955 38 R CA -0.658 55.543 56.100 0.168 0.000 0.830 38 R CB 0.850 31.261 30.300 0.185 0.000 1.154 38 R HN 0.596 nan 8.270 nan 0.000 0.458 39 I N 3.999 124.646 120.570 0.129 0.000 2.336 39 I HA 0.279 4.449 4.170 0.000 0.000 0.292 39 I C -0.185 176.006 176.117 0.123 0.000 0.991 39 I CA -0.445 60.926 61.300 0.119 0.000 1.227 39 I CB 1.790 39.845 38.000 0.091 0.000 1.366 39 I HN 0.715 nan 8.210 nan 0.000 0.466 40 E N 5.671 125.958 120.200 0.146 0.000 2.199 40 E HA 0.564 4.914 4.350 0.000 0.000 0.265 40 E C -0.940 175.759 176.600 0.165 0.000 0.882 40 E CA -0.636 55.858 56.400 0.157 0.000 0.759 40 E CB 2.871 32.678 29.700 0.179 0.000 1.148 40 E HN 0.441 nan 8.360 nan 0.000 0.412 41 V N -0.389 119.600 119.914 0.124 0.000 2.914 41 V HA 0.532 4.652 4.120 0.000 0.000 0.314 41 V C -0.452 175.704 176.094 0.103 0.000 1.084 41 V CA -0.971 61.389 62.300 0.100 0.000 0.963 41 V CB 2.035 33.900 31.823 0.070 0.000 1.025 41 V HN 0.705 nan 8.190 nan 0.000 0.432 42 E N 1.554 121.801 120.200 0.078 0.000 2.156 42 E HA 0.631 4.981 4.350 0.000 0.000 0.279 42 E C -1.493 175.141 176.600 0.056 0.000 0.965 42 E CA -0.590 55.847 56.400 0.062 0.000 0.789 42 E CB 1.997 31.718 29.700 0.035 0.000 1.098 42 E HN 0.721 nan 8.360 nan 0.000 0.397 43 V N 4.032 123.993 119.914 0.079 0.000 2.513 43 V HA 0.345 4.465 4.120 0.000 0.000 0.299 43 V C -0.332 175.762 176.094 0.000 0.000 1.035 43 V CA -0.679 61.672 62.300 0.084 0.000 0.889 43 V CB 1.604 33.568 31.823 0.235 0.000 0.988 43 V HN 0.736 nan 8.190 nan 0.000 0.440 44 E N 4.049 124.246 120.200 -0.005 0.000 2.216 44 E HA 0.376 4.726 4.350 0.000 0.000 0.260 44 E C -0.326 176.263 176.600 -0.018 0.000 0.880 44 E CA -0.575 55.804 56.400 -0.035 0.000 0.765 44 E CB 0.689 30.372 29.700 -0.030 0.000 1.174 44 E HN 0.672 nan 8.360 nan 0.000 0.417 45 N N 3.568 122.250 118.700 -0.030 0.000 2.740 45 N HA -0.216 4.524 4.740 0.000 0.000 0.248 45 N C 0.525 176.048 175.510 0.022 0.000 1.062 45 N CA 1.440 54.486 53.050 -0.007 0.000 0.704 45 N CB -1.507 36.975 38.487 -0.007 0.000 0.968 45 N HN 1.022 nan 8.380 nan 0.000 0.547 46 G N -1.403 107.429 108.800 0.054 0.000 2.143 46 G HA2 -0.346 3.615 3.960 0.000 0.000 0.248 46 G HA3 -0.346 3.615 3.960 0.000 0.000 0.248 46 G C -0.082 174.841 174.900 0.038 0.000 0.991 46 G CA 0.941 46.086 45.100 0.075 0.000 0.689 46 G HN 0.585 nan 8.290 nan 0.000 0.522 47 K N -0.648 119.767 120.400 0.026 0.000 2.464 47 K HA 0.579 4.899 4.320 0.000 0.000 0.253 47 K C 0.042 176.646 176.600 0.008 0.000 0.933 47 K CA -0.986 55.298 56.287 -0.005 0.000 0.801 47 K CB 2.912 35.402 32.500 -0.017 0.000 1.271 47 K HN 0.034 nan 8.250 nan 0.000 0.430 48 V N 3.628 123.541 119.914 -0.003 0.000 2.529 48 V HA -0.002 4.118 4.120 0.000 0.000 0.292 48 V C 1.217 177.310 176.094 -0.001 0.000 1.028 48 V CA 0.513 62.819 62.300 0.010 0.000 1.074 48 V CB 0.809 32.639 31.823 0.011 0.000 0.958 48 V HN 0.814 nan 8.190 nan 0.000 0.481 49 K N 4.410 124.809 120.400 -0.003 0.000 2.360 49 K HA 0.236 4.556 4.320 0.000 0.000 0.196 49 K C 0.499 177.077 176.600 -0.036 0.000 1.049 49 K CA 0.105 56.383 56.287 -0.016 0.000 1.049 49 K CB 0.485 32.976 32.500 -0.015 0.000 0.881 49 K HN 0.734 nan 8.250 nan 0.000 0.542 50 N N -0.682 117.993 118.700 -0.042 0.000 2.710 50 N HA 0.465 5.205 4.740 0.000 0.000 0.257 50 N C -2.211 173.225 175.510 -0.124 0.000 1.327 50 N CA -0.647 52.342 53.050 -0.102 0.000 0.861 50 N CB 2.218 40.647 38.487 -0.096 0.000 1.532 50 N HN 0.155 nan 8.380 nan 0.000 0.499 51 A N 1.565 124.211 122.820 -0.290 0.000 2.574 51 A HA 0.631 4.951 4.320 0.000 0.000 0.297 51 A C -2.287 174.949 177.584 -0.581 0.000 1.062 51 A CA -0.356 51.540 52.037 -0.236 0.000 0.686 51 A CB 0.972 19.906 19.000 -0.109 0.000 1.285 51 A HN 0.586 nan 8.150 nan 0.000 0.403 52 Y N 0.380 120.613 120.300 -0.113 0.000 2.406 52 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 52 Y C 0.554 176.443 175.900 -0.018 0.000 0.975 52 Y CA -0.482 57.495 58.100 -0.205 0.000 1.056 52 Y CB 2.649 40.851 38.460 -0.430 0.000 1.210 52 Y HN 0.589 nan 8.280 nan 0.000 0.448 53 S N 2.535 118.386 115.700 0.252 0.000 2.461 53 S HA 0.400 4.870 4.470 0.000 0.000 0.322 53 S C -0.629 174.143 174.600 0.287 0.000 1.063 53 S CA -0.389 57.941 58.200 0.216 0.000 1.120 53 S CB 0.230 63.502 63.200 0.120 0.000 0.968 53 S HN 0.580 nan 8.310 nan 0.000 0.467 54 S N 4.286 120.125 115.700 0.232 0.000 2.498 54 S HA 0.518 4.988 4.470 0.000 0.000 0.324 54 S C -0.478 174.241 174.600 0.198 0.000 1.071 54 S CA -0.553 57.764 58.200 0.195 0.000 1.113 54 S CB 0.551 63.872 63.200 0.202 0.000 0.976 54 S HN 0.621 nan 8.310 nan 0.000 0.462 55 S N 3.336 119.145 115.700 0.182 0.000 2.452 55 S HA 0.340 4.810 4.470 0.000 0.000 0.284 55 S C 1.023 175.926 174.600 0.505 0.000 1.171 55 S CA -0.572 57.806 58.200 0.296 0.000 1.064 55 S CB 1.163 64.520 63.200 0.262 0.000 0.967 55 S HN 0.878 nan 8.310 nan 0.000 0.484 56 T N 0.500 115.355 114.554 0.502 0.000 3.182 56 T HA 0.391 4.741 4.350 0.000 0.000 0.277 56 T C -0.170 174.798 174.700 0.446 0.000 1.013 56 T CA -0.306 62.147 62.100 0.588 0.000 0.900 56 T CB -0.361 68.737 68.868 0.383 0.000 1.098 56 T HN 0.336 nan 8.240 nan 0.000 0.543 57 L N 1.130 122.573 121.223 0.367 0.000 2.385 57 L HA 0.838 5.178 4.340 0.000 0.000 0.273 57 L C -1.717 175.132 176.870 -0.035 0.000 0.990 57 L CA -1.349 53.555 54.840 0.107 0.000 0.821 57 L CB 2.000 44.160 42.059 0.168 0.000 1.279 57 L HN 0.246 nan 8.230 nan 0.000 0.412 58 F N 4.407 124.001 119.950 -0.594 0.000 2.520 58 F HA 0.615 5.142 4.527 0.000 0.000 0.322 58 F C 0.549 176.120 175.800 -0.382 0.000 1.103 58 F CA -0.310 57.306 58.000 -0.640 0.000 0.926 58 F CB 1.824 39.967 39.000 -1.429 0.000 1.154 58 F HN 0.626 nan 8.300 nan 0.000 0.453 59 R N 2.416 122.369 120.500 -0.911 0.000 2.276 59 R HA 0.306 4.646 4.340 0.000 0.000 0.195 59 R C 0.625 176.377 176.300 -0.915 0.000 0.908 59 R CA 0.349 56.046 56.100 -0.672 0.000 1.083 59 R CB 0.575 30.672 30.300 -0.338 0.000 1.182 59 R HN 0.965 nan 8.270 nan 0.000 0.608 60 G N 1.648 109.626 108.800 -1.369 0.000 2.203 60 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 60 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 60 G C 0.571 175.317 174.900 -0.256 0.000 1.058 60 G CA -0.006 44.617 45.100 -0.795 0.000 0.781 60 G HN 0.148 nan 8.290 nan 0.000 0.496 61 L N -0.713 120.393 121.223 -0.194 0.000 2.127 61 L HA -0.104 4.236 4.340 0.000 0.000 0.211 61 L C 2.735 179.561 176.870 -0.074 0.000 1.089 61 L CA 2.148 56.933 54.840 -0.091 0.000 0.757 61 L CB -0.410 41.608 42.059 -0.069 0.000 0.899 61 L HN 0.485 nan 8.230 nan 0.000 0.434 62 E N 0.403 120.607 120.200 0.007 0.000 2.106 62 E HA -0.190 4.160 4.350 0.000 0.000 0.192 62 E C 2.248 178.866 176.600 0.030 0.000 0.984 62 E CA 1.088 57.518 56.400 0.051 0.000 0.806 62 E CB -0.073 29.710 29.700 0.139 0.000 0.750 62 E HN 0.488 nan 8.360 nan 0.000 0.458 63 I N 0.762 121.359 120.570 0.046 0.000 2.202 63 I HA -0.255 3.915 4.170 0.000 0.000 0.242 63 I C 2.273 178.381 176.117 -0.016 0.000 1.091 63 I CA 1.036 62.364 61.300 0.048 0.000 1.368 63 I CB -0.210 37.852 38.000 0.103 0.000 1.058 63 I HN 0.089 nan 8.210 nan 0.000 0.410 64 I N 0.510 121.048 120.570 -0.053 0.000 2.361 64 I HA -0.286 3.884 4.170 0.000 0.000 0.251 64 I C 2.322 178.296 176.117 -0.239 0.000 1.133 64 I CA 1.412 62.651 61.300 -0.101 0.000 1.413 64 I CB -0.203 37.763 38.000 -0.056 0.000 1.073 64 I HN 0.217 nan 8.210 nan 0.000 0.424 65 L N 0.233 121.283 121.223 -0.288 0.000 2.291 65 L HA -0.086 4.254 4.340 0.000 0.000 0.214 65 L C 1.023 177.764 176.870 -0.214 0.000 1.120 65 L CA 0.563 55.162 54.840 -0.401 0.000 0.799 65 L CB -0.398 41.427 42.059 -0.390 0.000 0.925 65 L HN 0.095 nan 8.230 nan 0.000 0.446 66 K N 0.522 120.862 120.400 -0.101 0.000 2.484 66 K HA 0.111 4.431 4.320 0.000 0.000 0.280 66 K C 1.102 177.673 176.600 -0.047 0.000 1.013 66 K CA 0.769 57.036 56.287 -0.034 0.000 1.029 66 K CB 0.297 32.798 32.500 0.001 0.000 0.902 66 K HN 0.269 nan 8.250 nan 0.000 0.481 67 G N 2.687 111.474 108.800 -0.021 0.000 2.199 67 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 67 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 67 G C 0.204 175.091 174.900 -0.023 0.000 0.982 67 G CA -0.084 45.008 45.100 -0.014 0.000 0.632 67 G HN 0.586 nan 8.290 nan 0.000 0.529 68 R N 0.411 120.874 120.500 -0.062 0.000 2.580 68 R HA 0.425 4.765 4.340 0.000 0.000 0.267 68 R C -0.182 176.111 176.300 -0.012 0.000 1.125 68 R CA -0.436 55.625 56.100 -0.066 0.000 1.188 68 R CB 0.310 30.492 30.300 -0.197 0.000 1.155 68 R HN 0.198 nan 8.270 nan 0.000 0.586 69 D N 1.072 121.485 120.400 0.021 0.000 2.417 69 D HA 0.028 4.668 4.640 0.000 0.000 0.250 69 D C -1.694 174.648 176.300 0.070 0.000 1.166 69 D CA -1.918 52.122 54.000 0.066 0.000 0.881 69 D CB 1.228 42.085 40.800 0.095 0.000 1.164 69 D HN 0.113 nan 8.370 nan 0.000 0.467 70 P HA -0.092 nan 4.420 nan 0.000 0.219 70 P C 1.029 178.382 177.300 0.087 0.000 1.146 70 P CA 1.053 64.212 63.100 0.098 0.000 0.808 70 P CB 0.202 31.970 31.700 0.113 0.000 0.779 71 R N -0.668 119.910 120.500 0.130 0.000 2.189 71 R HA -0.085 4.255 4.340 0.000 0.000 0.223 71 R C 1.141 177.537 176.300 0.159 0.000 1.092 71 R CA 1.041 57.226 56.100 0.142 0.000 0.989 71 R CB -0.547 29.895 30.300 0.236 0.000 0.876 71 R HN 0.246 nan 8.270 nan 0.000 0.457 72 D N 0.276 120.777 120.400 0.169 0.000 2.347 72 D HA 0.038 4.678 4.640 0.000 0.000 0.213 72 D C 1.616 178.053 176.300 0.229 0.000 0.985 72 D CA 0.581 54.748 54.000 0.278 0.000 0.879 72 D CB 0.119 41.095 40.800 0.294 0.000 0.919 72 D HN 0.182 nan 8.370 nan 0.000 0.526 73 A N 1.546 124.373 122.820 0.011 0.000 1.883 73 A HA -0.276 4.044 4.320 0.000 0.000 0.217 73 A C 2.163 179.675 177.584 -0.121 0.000 1.186 73 A CA 1.973 53.897 52.037 -0.188 0.000 0.624 73 A CB -0.764 18.011 19.000 -0.376 0.000 0.822 73 A HN 0.377 nan 8.150 nan 0.000 0.444 74 Q N -1.017 118.695 119.800 -0.147 0.000 2.226 74 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 74 Q C 1.642 177.491 176.000 -0.251 0.000 0.975 74 Q CA 1.994 57.669 55.803 -0.212 0.000 0.866 74 Q CB -0.759 27.778 28.738 -0.336 0.000 0.915 74 Q HN 0.829 nan 8.270 nan 0.000 0.440 75 H N -0.542 118.541 119.070 0.021 0.000 2.357 75 H HA -0.023 4.533 4.556 0.000 0.000 0.301 75 H C 1.266 176.528 175.328 -0.110 0.000 1.082 75 H CA 1.637 57.654 56.048 -0.052 0.000 1.342 75 H CB -0.046 29.680 29.762 -0.060 0.000 1.389 75 H HN 0.204 nan 8.280 nan 0.000 0.511 76 F N 0.420 120.338 119.950 -0.053 0.000 2.113 76 F HA -0.181 4.346 4.527 0.000 0.000 0.297 76 F C 2.835 178.533 175.800 -0.169 0.000 1.103 76 F CA 1.576 59.505 58.000 -0.118 0.000 1.248 76 F CB -0.839 38.069 39.000 -0.153 0.000 0.999 76 F HN 0.218 nan 8.300 nan 0.000 0.475 77 T N -2.282 112.275 114.554 0.004 0.000 3.035 77 T HA -0.183 4.167 4.350 0.000 0.000 0.268 77 T C 1.802 176.478 174.700 -0.039 0.000 1.109 77 T CA 1.052 63.108 62.100 -0.073 0.000 1.119 77 T CB -0.504 68.338 68.868 -0.043 0.000 0.900 77 T HN 0.372 nan 8.240 nan 0.000 0.503 78 Q N 0.528 120.301 119.800 -0.046 0.000 2.170 78 Q HA -0.070 4.271 4.340 0.000 0.000 0.203 78 Q C 1.806 177.678 176.000 -0.212 0.000 0.976 78 Q CA 1.024 56.782 55.803 -0.075 0.000 0.858 78 Q CB -0.027 28.617 28.738 -0.157 0.000 0.907 78 Q HN 0.326 nan 8.270 nan 0.000 0.433 79 R N -0.428 119.920 120.500 -0.255 0.000 2.328 79 R HA 0.045 4.386 4.340 0.000 0.000 0.200 79 R C 1.686 177.953 176.300 -0.055 0.000 0.983 79 R CA 0.650 56.655 56.100 -0.157 0.000 1.062 79 R CB -0.403 29.819 30.300 -0.131 0.000 0.956 79 R HN 0.228 nan 8.270 nan 0.000 0.479 80 T N -0.816 113.657 114.554 -0.135 0.000 2.699 80 T HA -0.145 4.205 4.350 0.000 0.000 0.268 80 T C 0.780 175.460 174.700 -0.033 0.000 1.036 80 T CA 1.344 63.328 62.100 -0.194 0.000 1.147 80 T CB -0.130 68.333 68.868 -0.676 0.000 0.862 80 T HN 0.380 nan 8.240 nan 0.000 0.446 81 C N -0.108 119.247 119.300 0.092 0.000 3.046 81 C HA 0.608 5.068 4.460 0.000 0.000 0.388 81 C C 1.306 176.488 174.990 0.321 0.000 1.041 81 C CA -0.525 58.610 59.018 0.196 0.000 1.241 81 C CB 0.985 28.859 27.740 0.224 0.000 1.638 81 C HN 0.491 nan 8.230 nan 0.000 0.539 82 G N 2.690 111.618 108.800 0.213 0.000 2.986 82 G HA2 0.210 4.170 3.960 0.000 0.000 0.213 82 G HA3 0.210 4.170 3.960 0.000 0.000 0.213 82 G C 0.966 175.897 174.900 0.051 0.000 1.156 82 G CA 1.027 46.161 45.100 0.057 0.000 0.763 82 G HN 0.706 nan 8.290 nan 0.000 0.547 83 V N 1.235 121.214 119.914 0.107 0.000 2.283 83 V HA -0.084 4.036 4.120 0.000 0.000 0.239 83 V C 2.388 178.568 176.094 0.142 0.000 1.035 83 V CA 1.524 63.895 62.300 0.120 0.000 1.018 83 V CB -0.499 31.393 31.823 0.114 0.000 0.658 83 V HN 0.583 nan 8.190 nan 0.000 0.459 84 C N 1.125 120.515 119.300 0.149 0.000 2.882 84 C HA 0.388 4.848 4.460 0.000 0.000 0.492 84 C C 1.146 176.251 174.990 0.192 0.000 1.279 84 C CA -1.001 58.094 59.018 0.130 0.000 1.551 84 C CB -2.443 25.345 27.740 0.080 0.000 2.037 84 C HN 0.443 nan 8.230 nan 0.000 0.625 85 T N -0.244 114.440 114.554 0.217 0.000 2.855 85 T HA 0.132 4.482 4.350 0.000 0.000 0.322 85 T C 0.526 175.424 174.700 0.329 0.000 1.088 85 T CA 1.603 63.889 62.100 0.308 0.000 1.104 85 T CB 0.057 69.061 68.868 0.227 0.000 0.996 85 T HN 1.337 nan 8.240 nan 0.000 0.549 86 Y N 0.543 120.961 120.300 0.195 0.000 3.035 86 Y HA -0.403 4.147 4.550 0.000 0.000 0.474 86 Y C 1.927 177.865 175.900 0.063 0.000 1.222 86 Y CA 2.778 60.967 58.100 0.148 0.000 2.575 86 Y CB -2.069 36.499 38.460 0.180 0.000 0.874 86 Y HN 0.868 nan 8.280 nan 0.000 0.516 87 T N -1.869 112.592 114.554 -0.156 0.000 2.699 87 T HA -0.279 4.071 4.350 0.000 0.000 0.268 87 T C 1.361 175.785 174.700 -0.459 0.000 1.036 87 T CA 2.037 63.894 62.100 -0.404 0.000 1.147 87 T CB -0.743 67.925 68.868 -0.333 0.000 0.862 87 T HN 0.771 nan 8.240 nan 0.000 0.446 88 H N 1.039 120.025 119.070 -0.140 0.000 2.436 88 H HA 0.354 4.910 4.556 0.000 0.000 0.294 88 H C 2.843 178.082 175.328 -0.150 0.000 1.048 88 H CA 1.050 57.038 56.048 -0.100 0.000 1.353 88 H CB -0.493 29.340 29.762 0.118 0.000 1.414 88 H HN 0.575 nan 8.280 nan 0.000 0.536 89 A N 1.495 124.288 122.820 -0.045 0.000 1.883 89 A HA -0.157 4.163 4.320 0.000 0.000 0.217 89 A C 2.475 179.906 177.584 -0.255 0.000 1.186 89 A CA 1.352 53.316 52.037 -0.122 0.000 0.624 89 A CB -0.781 18.194 19.000 -0.042 0.000 0.822 89 A HN 0.274 nan 8.150 nan 0.000 0.444 90 L N -0.291 120.669 121.223 -0.438 0.000 2.017 90 L HA -0.077 4.263 4.340 0.000 0.000 0.208 90 L C 2.699 179.326 176.870 -0.405 0.000 1.073 90 L CA 2.277 56.826 54.840 -0.485 0.000 0.745 90 L CB -0.796 40.797 42.059 -0.776 0.000 0.894 90 L HN 0.350 nan 8.230 nan 0.000 0.432 91 A N -1.778 120.741 122.820 -0.501 0.000 1.902 91 A HA -0.174 4.146 4.320 0.000 0.000 0.217 91 A C 2.427 179.726 177.584 -0.475 0.000 1.181 91 A CA 1.946 53.610 52.037 -0.623 0.000 0.623 91 A CB -0.941 17.417 19.000 -1.070 0.000 0.818 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 S N -0.675 114.865 115.700 -0.266 0.000 2.383 92 S HA -0.101 4.369 4.470 0.000 0.000 0.227 92 S C 2.055 176.632 174.600 -0.038 0.000 1.026 92 S CA 1.732 60.017 58.200 0.141 0.000 0.981 92 S CB -0.387 62.946 63.200 0.222 0.000 0.818 92 S HN 0.710 nan 8.310 nan 0.000 0.472 93 T N 1.913 116.371 114.554 -0.160 0.000 2.777 93 T HA -0.001 4.349 4.350 0.000 0.000 0.266 93 T C 1.872 176.435 174.700 -0.229 0.000 1.040 93 T CA 0.866 62.846 62.100 -0.200 0.000 1.141 93 T CB -0.124 68.609 68.868 -0.225 0.000 0.868 93 T HN 0.327 nan 8.240 nan 0.000 0.444 94 R N 0.174 120.521 120.500 -0.255 0.000 2.096 94 R HA -0.070 4.270 4.340 0.000 0.000 0.235 94 R C 2.861 178.977 176.300 -0.306 0.000 1.127 94 R CA 1.317 57.245 56.100 -0.287 0.000 0.968 94 R CB -0.864 29.256 30.300 -0.300 0.000 0.861 94 R HN 0.413 nan 8.270 nan 0.000 0.440 95 C N 0.162 119.296 119.300 -0.276 0.000 2.453 95 C HA -0.035 4.425 4.460 0.000 0.000 0.277 95 C C 2.532 177.414 174.990 -0.180 0.000 1.262 95 C CA 0.629 59.490 59.018 -0.261 0.000 1.718 95 C CB -0.607 27.008 27.740 -0.208 0.000 2.031 95 C HN 0.278 nan 8.230 nan 0.000 0.480 96 V N 1.142 120.970 119.914 -0.142 0.000 2.591 96 V HA -0.083 4.037 4.120 0.000 0.000 0.249 96 V C 2.258 178.198 176.094 -0.256 0.000 1.053 96 V CA 2.149 64.356 62.300 -0.156 0.000 1.068 96 V CB -0.743 30.996 31.823 -0.139 0.000 0.689 96 V HN 0.483 nan 8.190 nan 0.000 0.462 97 D N 0.542 120.767 120.400 -0.293 0.000 2.116 97 D HA -0.224 4.416 4.640 0.000 0.000 0.193 97 D C 2.111 178.298 176.300 -0.188 0.000 0.998 97 D CA 1.637 55.464 54.000 -0.288 0.000 0.836 97 D CB -0.480 40.161 40.800 -0.265 0.000 0.951 97 D HN 0.458 nan 8.370 nan 0.000 0.449 98 N N 0.571 119.132 118.700 -0.233 0.000 2.120 98 N HA -0.148 4.592 4.740 0.000 0.000 0.188 98 N C 1.700 177.191 175.510 -0.032 0.000 1.024 98 N CA 1.387 54.324 53.050 -0.188 0.000 0.852 98 N CB 0.054 38.367 38.487 -0.290 0.000 1.003 98 N HN 0.076 nan 8.380 nan 0.000 0.424 99 A N 0.506 123.289 122.820 -0.060 0.000 1.969 99 A HA -0.017 4.303 4.320 0.000 0.000 0.218 99 A C 2.309 179.902 177.584 0.015 0.000 1.169 99 A CA 0.972 53.001 52.037 -0.014 0.000 0.635 99 A CB -0.406 18.582 19.000 -0.021 0.000 0.810 99 A HN 0.226 nan 8.150 nan 0.000 0.445 100 V N -1.182 118.731 119.914 -0.002 0.000 3.052 100 V HA 0.234 4.354 4.120 0.000 0.000 0.254 100 V C 1.759 177.915 176.094 0.104 0.000 1.100 100 V CA 1.140 63.472 62.300 0.054 0.000 1.112 100 V CB -0.443 31.318 31.823 -0.104 0.000 0.738 100 V HN 1.067 nan 8.190 nan 0.000 0.469 101 G N 0.580 109.438 108.800 0.098 0.000 2.176 101 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 101 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 101 G C 0.169 175.155 174.900 0.144 0.000 1.024 101 G CA 0.451 45.635 45.100 0.139 0.000 0.755 101 G HN 0.551 nan 8.290 nan 0.000 0.507 102 V N 1.341 121.324 119.914 0.114 0.000 2.567 102 V HA 0.561 4.682 4.120 0.000 0.000 0.289 102 V C 0.274 176.420 176.094 0.086 0.000 1.049 102 V CA -0.885 61.497 62.300 0.138 0.000 0.969 102 V CB 1.017 32.894 31.823 0.090 0.000 0.995 102 V HN 0.362 nan 8.190 nan 0.000 0.471 103 H N 7.231 126.368 119.070 0.110 0.000 2.623 103 H HA 0.357 4.913 4.556 0.000 0.000 0.299 103 H C 0.222 175.602 175.328 0.086 0.000 1.052 103 H CA -0.287 55.835 56.048 0.124 0.000 1.231 103 H CB 1.194 30.960 29.762 0.007 0.000 1.389 103 H HN 0.744 nan 8.280 nan 0.000 0.469 104 I N 1.156 121.808 120.570 0.136 0.000 2.882 104 I HA 0.349 4.519 4.170 0.000 0.000 0.286 104 I C -2.386 173.776 176.117 0.074 0.000 1.139 104 I CA -2.156 59.190 61.300 0.076 0.000 1.379 104 I CB 0.286 38.294 38.000 0.012 0.000 1.410 104 I HN 0.158 nan 8.210 nan 0.000 0.594 105 P HA 0.107 nan 4.420 nan 0.000 0.269 105 P C 0.059 177.371 177.300 0.020 0.000 1.215 105 P CA -0.283 62.848 63.100 0.052 0.000 0.780 105 P CB 0.533 32.269 31.700 0.059 0.000 0.898 106 K N 1.188 121.600 120.400 0.020 0.000 2.089 106 K HA -0.214 4.106 4.320 0.000 0.000 0.210 106 K C 1.518 178.111 176.600 -0.011 0.000 1.048 106 K CA 1.651 57.913 56.287 -0.042 0.000 0.926 106 K CB -0.333 32.191 32.500 0.040 0.000 0.714 106 K HN 0.429 nan 8.250 nan 0.000 0.448 107 N N 0.584 119.369 118.700 0.141 0.000 2.244 107 N HA -0.117 4.623 4.740 0.000 0.000 0.183 107 N C 1.668 177.189 175.510 0.019 0.000 1.016 107 N CA 1.179 54.356 53.050 0.211 0.000 0.866 107 N CB -0.236 38.386 38.487 0.225 0.000 0.980 107 N HN 0.202 nan 8.380 nan 0.000 0.430 108 A N 0.416 123.230 122.820 -0.010 0.000 1.902 108 A HA -0.100 4.220 4.320 0.000 0.000 0.217 108 A C 2.386 179.943 177.584 -0.044 0.000 1.181 108 A CA 1.804 53.822 52.037 -0.032 0.000 0.623 108 A CB -0.983 18.005 19.000 -0.020 0.000 0.818 108 A HN 0.254 nan 8.150 nan 0.000 0.443 109 T N -1.137 113.367 114.554 -0.084 0.000 2.708 109 T HA -0.153 4.197 4.350 0.000 0.000 0.266 109 T C 1.713 176.337 174.700 -0.128 0.000 1.037 109 T CA 1.771 63.800 62.100 -0.119 0.000 1.146 109 T CB -0.476 68.274 68.868 -0.197 0.000 0.865 109 T HN 0.602 nan 8.240 nan 0.000 0.435 110 Y N 0.826 121.056 120.300 -0.117 0.000 2.145 110 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 110 Y C 2.319 177.977 175.900 -0.403 0.000 1.145 110 Y CA 0.747 58.696 58.100 -0.252 0.000 1.148 110 Y CB -0.374 37.889 38.460 -0.329 0.000 0.981 110 Y HN 0.161 nan 8.280 nan 0.000 0.507 111 I N -0.254 120.115 120.570 -0.335 0.000 2.252 111 I HA -0.293 3.877 4.170 0.000 0.000 0.245 111 I C 2.345 178.442 176.117 -0.033 0.000 1.102 111 I CA 1.292 62.341 61.300 -0.418 0.000 1.385 111 I CB -0.390 37.345 38.000 -0.442 0.000 1.064 111 I HN 0.137 nan 8.210 nan 0.000 0.414 112 R N 0.756 121.340 120.500 0.140 0.000 2.091 112 R HA -0.163 4.178 4.340 0.000 0.000 0.238 112 R C 2.033 178.539 176.300 0.343 0.000 1.136 112 R CA 1.833 58.142 56.100 0.349 0.000 0.959 112 R CB -0.569 29.871 30.300 0.233 0.000 0.856 112 R HN 0.528 nan 8.270 nan 0.000 0.437 113 N N 0.351 119.186 118.700 0.225 0.000 2.188 113 N HA -0.112 4.628 4.740 0.000 0.000 0.184 113 N C 1.807 177.520 175.510 0.338 0.000 1.018 113 N CA 0.727 53.987 53.050 0.350 0.000 0.858 113 N CB -0.025 38.654 38.487 0.320 0.000 0.989 113 N HN 0.123 nan 8.380 nan 0.000 0.426 114 L N 0.585 121.873 121.223 0.109 0.000 2.056 114 L HA -0.113 4.227 4.340 0.000 0.000 0.207 114 L C 2.205 179.180 176.870 0.174 0.000 1.078 114 L CA 0.714 55.573 54.840 0.032 0.000 0.749 114 L CB -0.290 41.604 42.059 -0.275 0.000 0.901 114 L HN 0.036 nan 8.230 nan 0.000 0.433 115 V N -0.247 119.738 119.914 0.119 0.000 2.407 115 V HA -0.269 3.851 4.120 0.000 0.000 0.248 115 V C 2.331 178.584 176.094 0.265 0.000 1.055 115 V CA 1.421 63.748 62.300 0.044 0.000 1.049 115 V CB -0.356 31.250 31.823 -0.363 0.000 0.662 115 V HN 0.311 nan 8.190 nan 0.000 0.455 116 L N 1.377 122.925 121.223 0.543 0.000 2.056 116 L HA 0.023 4.363 4.340 0.000 0.000 0.207 116 L C 2.357 179.642 176.870 0.691 0.000 1.078 116 L CA 2.345 57.592 54.840 0.679 0.000 0.749 116 L CB -1.289 41.118 42.059 0.579 0.000 0.901 116 L HN 0.264 nan 8.230 nan 0.000 0.433 117 G N -1.105 108.092 108.800 0.661 0.000 2.418 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 117 G C 1.605 176.752 174.900 0.411 0.000 1.158 117 G CA 0.786 46.181 45.100 0.492 0.000 0.771 117 G HN 0.616 nan 8.290 nan 0.000 0.545 118 A N 0.326 123.363 122.820 0.361 0.000 1.902 118 A HA -0.098 4.222 4.320 0.000 0.000 0.217 118 A C 2.305 180.056 177.584 0.277 0.000 1.181 118 A CA 2.284 54.489 52.037 0.280 0.000 0.623 118 A CB -0.492 18.649 19.000 0.234 0.000 0.818 118 A HN 0.424 nan 8.150 nan 0.000 0.443 119 Q N -0.886 119.095 119.800 0.302 0.000 2.061 119 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 119 Q C 1.712 177.857 176.000 0.242 0.000 0.984 119 Q CA 2.338 58.301 55.803 0.266 0.000 0.846 119 Q CB -0.718 28.196 28.738 0.294 0.000 0.902 119 Q HN 0.695 nan 8.270 nan 0.000 0.421 120 Y N 0.035 120.430 120.300 0.158 0.000 2.165 120 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 120 Y C 2.018 177.921 175.900 0.005 0.000 1.155 120 Y CA 1.565 59.662 58.100 -0.006 0.000 1.164 120 Y CB -0.128 38.392 38.460 0.101 0.000 0.978 120 Y HN 0.124 nan 8.280 nan 0.000 0.513 121 L N -1.368 120.049 121.223 0.324 0.000 2.027 121 L HA -0.253 4.087 4.340 0.000 0.000 0.206 121 L C 2.569 179.580 176.870 0.234 0.000 1.074 121 L CA 1.704 56.718 54.840 0.290 0.000 0.745 121 L CB -0.960 41.267 42.059 0.279 0.000 0.898 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 H N 0.363 119.511 119.070 0.130 0.000 2.290 122 H HA -0.249 4.307 4.556 0.000 0.000 0.298 122 H C 1.885 177.272 175.328 0.099 0.000 1.087 122 H CA 2.315 58.414 56.048 0.086 0.000 1.291 122 H CB 0.068 29.867 29.762 0.061 0.000 1.369 122 H HN 0.307 nan 8.280 nan 0.000 0.492 123 D N -0.272 120.191 120.400 0.105 0.000 2.084 123 D HA -0.156 4.484 4.640 0.000 0.000 0.194 123 D C 2.131 178.511 176.300 0.133 0.000 0.990 123 D CA 1.119 55.155 54.000 0.060 0.000 0.826 123 D CB -0.299 40.515 40.800 0.022 0.000 0.971 123 D HN 0.463 nan 8.370 nan 0.000 0.453 124 H N 0.112 119.259 119.070 0.129 0.000 2.423 124 H HA 0.036 4.593 4.556 0.000 0.000 0.297 124 H C 2.350 177.671 175.328 -0.012 0.000 1.075 124 H CA 0.460 56.597 56.048 0.149 0.000 1.342 124 H CB -0.346 29.582 29.762 0.276 0.000 1.395 124 H HN 0.273 nan 8.280 nan 0.000 0.530 125 I N -0.325 120.281 120.570 0.059 0.000 2.179 125 I HA -0.219 3.951 4.170 0.000 0.000 0.242 125 I C 2.288 178.362 176.117 -0.070 0.000 1.088 125 I CA 0.794 62.031 61.300 -0.105 0.000 1.357 125 I CB -0.196 37.832 38.000 0.046 0.000 1.051 125 I HN 0.020 nan 8.210 nan 0.000 0.409 126 V N 0.420 120.278 119.914 -0.093 0.000 2.407 126 V HA -0.321 3.799 4.120 0.000 0.000 0.248 126 V C 2.485 178.563 176.094 -0.027 0.000 1.055 126 V CA 2.040 64.311 62.300 -0.048 0.000 1.049 126 V CB -1.001 30.769 31.823 -0.087 0.000 0.662 126 V HN 0.534 nan 8.190 nan 0.000 0.455 127 H N -0.646 118.416 119.070 -0.014 0.000 2.293 127 H HA -0.227 4.329 4.556 0.000 0.000 0.300 127 H C 2.309 177.637 175.328 0.001 0.000 1.082 127 H CA 2.403 58.461 56.048 0.017 0.000 1.308 127 H CB -0.190 29.624 29.762 0.088 0.000 1.375 127 H HN 0.444 nan 8.280 nan 0.000 0.495 128 F N 0.555 120.376 119.950 -0.215 0.000 2.102 128 F HA -0.286 4.241 4.527 0.000 0.000 0.298 128 F C 1.960 177.485 175.800 -0.458 0.000 1.105 128 F CA 1.692 59.483 58.000 -0.349 0.000 1.239 128 F CB -0.453 38.204 39.000 -0.572 0.000 0.991 128 F HN 0.098 nan 8.300 nan 0.000 0.474 129 Y N -0.758 119.310 120.300 -0.387 0.000 2.176 129 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 129 Y C 2.504 178.135 175.900 -0.448 0.000 1.122 129 Y CA 2.165 59.945 58.100 -0.534 0.000 1.128 129 Y CB -0.958 37.060 38.460 -0.737 0.000 1.005 129 Y HN 0.120 nan 8.280 nan 0.000 0.509 130 H N -1.469 117.551 119.070 -0.083 0.000 2.562 130 H HA 0.155 4.711 4.556 0.000 0.000 0.267 130 H C 1.550 176.832 175.328 -0.077 0.000 0.959 130 H CA 0.633 56.602 56.048 -0.132 0.000 1.204 130 H CB 0.289 29.910 29.762 -0.235 0.000 1.430 130 H HN 0.219 nan 8.280 nan 0.000 0.545 131 L N -1.088 120.049 121.223 -0.143 0.000 2.445 131 L HA 0.052 4.392 4.340 0.000 0.000 0.207 131 L C 2.064 178.662 176.870 -0.453 0.000 1.053 131 L CA 0.428 55.092 54.840 -0.293 0.000 0.841 131 L CB 0.038 41.906 42.059 -0.319 0.000 1.074 131 L HN 0.284 nan 8.230 nan 0.000 0.479 132 H N 0.588 119.285 119.070 -0.623 0.000 2.418 132 H HA 0.208 4.764 4.556 0.000 0.000 0.300 132 H C 2.082 177.257 175.328 -0.253 0.000 1.041 132 H CA 0.926 56.690 56.048 -0.473 0.000 1.364 132 H CB 0.329 29.846 29.762 -0.408 0.000 1.439 132 H HN 0.168 nan 8.280 nan 0.000 0.540 133 A N 0.857 123.526 122.820 -0.251 0.000 2.019 133 A HA -0.084 4.236 4.320 0.000 0.000 0.219 133 A C 2.403 179.973 177.584 -0.024 0.000 1.164 133 A CA 1.057 52.939 52.037 -0.259 0.000 0.644 133 A CB -0.894 17.875 19.000 -0.385 0.000 0.805 133 A HN 0.421 nan 8.150 nan 0.000 0.449 134 L N -0.350 120.910 121.223 0.061 0.000 2.549 134 L HA -0.126 4.214 4.340 0.000 0.000 0.229 134 L C 1.125 178.122 176.870 0.211 0.000 1.158 134 L CA 0.581 55.531 54.840 0.185 0.000 0.842 134 L CB -0.425 41.798 42.059 0.275 0.000 0.952 134 L HN 0.269 nan 8.230 nan 0.000 0.452 135 D N -0.462 119.915 120.400 -0.039 0.000 2.312 135 D HA -0.077 4.563 4.640 0.000 0.000 0.211 135 D C 1.435 177.200 176.300 -0.893 0.000 0.964 135 D CA 1.233 55.007 54.000 -0.377 0.000 0.877 135 D CB 0.199 40.624 40.800 -0.624 0.000 0.924 135 D HN 0.331 nan 8.370 nan 0.000 0.515 136 F N -0.820 118.882 119.950 -0.414 0.000 2.819 136 F HA 0.172 4.699 4.527 0.000 0.000 0.325 136 F C 0.529 176.282 175.800 -0.080 0.000 1.041 136 F CA -0.216 57.444 58.000 -0.566 0.000 1.184 136 F CB 0.803 39.362 39.000 -0.735 0.000 1.019 136 F HN -0.337 nan 8.300 nan 0.000 0.590 137 V N 1.397 121.413 119.914 0.169 0.000 2.370 137 V HA 0.215 4.335 4.120 0.000 0.000 0.283 137 V C -0.692 175.219 176.094 -0.304 0.000 1.023 137 V CA -0.826 61.476 62.300 0.004 0.000 0.857 137 V CB 1.391 33.157 31.823 -0.095 0.000 0.985 137 V HN -0.023 nan 8.190 nan 0.000 0.443 138 D N 4.286 124.405 120.400 -0.470 0.000 2.453 138 D HA 0.162 4.802 4.640 0.000 0.000 0.223 138 D C 0.929 176.687 176.300 -0.904 0.000 1.183 138 D CA 0.064 53.422 54.000 -1.070 0.000 0.933 138 D CB 1.536 42.056 40.800 -0.466 0.000 1.038 138 D HN 0.259 nan 8.370 nan 0.000 0.513 139 V N 3.256 122.421 119.914 -1.248 0.000 2.407 139 V HA -0.241 3.879 4.120 0.000 0.000 0.248 139 V C 2.574 178.388 176.094 -0.467 0.000 1.055 139 V CA 2.350 64.205 62.300 -0.741 0.000 1.049 139 V CB -0.733 30.524 31.823 -0.944 0.000 0.662 139 V HN 0.712 nan 8.190 nan 0.000 0.455 140 T N -1.360 112.979 114.554 -0.359 0.000 2.951 140 T HA -0.020 4.330 4.350 0.000 0.000 0.268 140 T C 1.794 176.427 174.700 -0.112 0.000 1.073 140 T CA 1.122 63.148 62.100 -0.125 0.000 1.134 140 T CB -0.323 68.570 68.868 0.041 0.000 0.884 140 T HN 0.444 nan 8.240 nan 0.000 0.479 141 A N 1.268 123.997 122.820 -0.152 0.000 2.168 141 A HA 0.537 4.857 4.320 0.000 0.000 0.215 141 A C 2.630 180.159 177.584 -0.093 0.000 1.152 141 A CA 1.081 53.062 52.037 -0.094 0.000 0.716 141 A CB -1.039 17.910 19.000 -0.085 0.000 0.794 141 A HN 0.693 nan 8.150 nan 0.000 0.465 142 A N -0.569 122.171 122.820 -0.133 0.000 2.070 142 A HA -0.000 4.320 4.320 0.000 0.000 0.220 142 A C 1.754 179.296 177.584 -0.071 0.000 1.159 142 A CA 1.300 53.272 52.037 -0.109 0.000 0.656 142 A CB -0.356 18.557 19.000 -0.144 0.000 0.800 142 A HN 0.379 nan 8.150 nan 0.000 0.453 143 L N -0.553 120.633 121.223 -0.061 0.000 2.362 143 L HA -0.012 4.328 4.340 0.000 0.000 0.219 143 L C 2.066 178.923 176.870 -0.022 0.000 1.134 143 L CA 1.467 56.288 54.840 -0.032 0.000 0.807 143 L CB -0.510 41.538 42.059 -0.017 0.000 0.927 143 L HN 0.266 nan 8.230 nan 0.000 0.447 144 K N -0.578 119.806 120.400 -0.026 0.000 2.400 144 K HA 0.226 4.546 4.320 0.000 0.000 0.194 144 K C 0.722 177.312 176.600 -0.016 0.000 1.033 144 K CA 0.187 56.464 56.287 -0.016 0.000 1.021 144 K CB 0.283 32.775 32.500 -0.013 0.000 0.808 144 K HN 0.220 nan 8.250 nan 0.000 0.505 145 A N 1.757 124.563 122.820 -0.024 0.000 2.386 145 A HA 0.036 4.356 4.320 0.000 0.000 0.248 145 A C -0.196 177.378 177.584 -0.016 0.000 1.082 145 A CA -0.275 51.748 52.037 -0.023 0.000 0.789 145 A CB 0.297 19.277 19.000 -0.033 0.000 1.025 145 A HN 0.095 nan 8.150 nan 0.000 0.490 146 D N 1.757 122.148 120.400 -0.013 0.000 2.365 146 D HA 0.267 4.907 4.640 0.000 0.000 0.237 146 D C -1.620 174.673 176.300 -0.012 0.000 1.190 146 D CA -1.919 52.075 54.000 -0.010 0.000 0.867 146 D CB 1.158 41.954 40.800 -0.008 0.000 1.050 146 D HN 0.141 nan 8.370 nan 0.000 0.491 147 P HA -0.049 nan 4.420 nan 0.000 0.221 147 P C 0.978 178.273 177.300 -0.008 0.000 1.150 147 P CA 0.610 63.703 63.100 -0.012 0.000 0.800 147 P CB 0.254 31.949 31.700 -0.009 0.000 0.787 148 A N 0.799 123.616 122.820 -0.005 0.000 1.898 148 A HA -0.170 4.150 4.320 0.000 0.000 0.216 148 A C 2.393 179.974 177.584 -0.004 0.000 1.181 148 A CA 1.758 53.793 52.037 -0.003 0.000 0.620 148 A CB -1.159 17.840 19.000 -0.002 0.000 0.819 148 A HN 0.128 nan 8.150 nan 0.000 0.442 149 K N -0.195 120.201 120.400 -0.006 0.000 2.057 149 K HA -0.101 4.219 4.320 0.000 0.000 0.207 149 K C 2.128 178.724 176.600 -0.007 0.000 1.049 149 K CA 1.278 57.562 56.287 -0.006 0.000 0.931 149 K CB -0.339 32.157 32.500 -0.007 0.000 0.714 149 K HN 0.349 nan 8.250 nan 0.000 0.440 150 A N 1.053 123.866 122.820 -0.012 0.000 1.902 150 A HA -0.110 4.210 4.320 0.000 0.000 0.217 150 A C 2.339 179.917 177.584 -0.011 0.000 1.181 150 A CA 1.892 53.918 52.037 -0.017 0.000 0.623 150 A CB -0.851 18.132 19.000 -0.028 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.443 151 A N -0.308 122.509 122.820 -0.005 0.000 1.933 151 A HA -0.174 4.146 4.320 0.000 0.000 0.218 151 A C 2.092 179.680 177.584 0.007 0.000 1.175 151 A CA 2.174 54.213 52.037 0.004 0.000 0.628 151 A CB -0.443 18.560 19.000 0.005 0.000 0.814 151 A HN 0.543 nan 8.150 nan 0.000 0.444 152 K N -0.398 120.003 120.400 0.003 0.000 2.032 152 K HA -0.104 4.216 4.320 0.000 0.000 0.209 152 K C 1.767 178.369 176.600 0.004 0.000 1.048 152 K CA 1.731 58.019 56.287 0.002 0.000 0.927 152 K CB -0.333 32.167 32.500 -0.000 0.000 0.712 152 K HN 0.211 nan 8.250 nan 0.000 0.441 153 V N 0.942 120.858 119.914 0.002 0.000 2.295 153 V HA -0.252 3.868 4.120 0.000 0.000 0.246 153 V C 2.357 178.460 176.094 0.014 0.000 1.049 153 V CA 2.033 64.336 62.300 0.004 0.000 1.024 153 V CB -0.831 30.993 31.823 0.001 0.000 0.648 153 V HN 0.513 nan 8.190 nan 0.000 0.447 154 A N -0.312 122.520 122.820 0.021 0.000 1.933 154 A HA -0.200 4.120 4.320 0.000 0.000 0.218 154 A C 2.400 180.011 177.584 0.044 0.000 1.175 154 A CA 2.265 54.332 52.037 0.050 0.000 0.628 154 A CB -0.609 18.429 19.000 0.063 0.000 0.814 154 A HN 0.526 nan 8.150 nan 0.000 0.444 155 S N -0.008 115.707 115.700 0.026 0.000 2.489 155 S HA -0.064 4.406 4.470 0.000 0.000 0.228 155 S C 2.095 176.698 174.600 0.005 0.000 0.995 155 S CA 1.122 59.331 58.200 0.015 0.000 0.934 155 S CB -0.183 63.023 63.200 0.011 0.000 0.771 155 S HN 0.881 nan 8.310 nan 0.000 0.522 156 S N 2.005 117.708 115.700 0.005 0.000 2.470 156 S HA 0.077 4.547 4.470 0.000 0.000 0.225 156 S C 1.641 176.238 174.600 -0.006 0.000 1.006 156 S CA 0.298 58.497 58.200 -0.002 0.000 0.934 156 S CB -0.611 62.587 63.200 -0.002 0.000 0.778 156 S HN 0.716 nan 8.310 nan 0.000 0.517 157 I N -1.576 118.993 120.570 -0.000 0.000 3.968 157 I HA 0.447 4.617 4.170 0.000 0.000 0.328 157 I C 0.452 176.558 176.117 -0.019 0.000 1.290 157 I CA -0.432 60.863 61.300 -0.008 0.000 1.163 157 I CB 0.415 38.417 38.000 0.004 0.000 1.024 157 I HN 0.238 nan 8.210 nan 0.000 0.413 158 S N 0.959 116.650 115.700 -0.016 0.000 2.546 158 S HA 0.551 5.021 4.470 0.000 0.000 0.274 158 S C -2.160 172.422 174.600 -0.031 0.000 1.121 158 S CA -1.065 57.114 58.200 -0.034 0.000 0.887 158 S CB 1.752 64.929 63.200 -0.038 0.000 1.094 158 S HN -0.075 nan 8.310 nan 0.000 0.474 159 P HA 0.007 nan 4.420 nan 0.000 0.221 159 P C 0.192 177.473 177.300 -0.030 0.000 1.150 159 P CA 0.269 63.348 63.100 -0.034 0.000 0.800 159 P CB -0.079 31.598 31.700 -0.039 0.000 0.787 160 R N 1.550 122.028 120.500 -0.037 0.000 2.488 160 R HA 0.005 4.345 4.340 0.000 0.000 0.317 160 R C -0.181 176.114 176.300 -0.008 0.000 0.941 160 R CA 0.324 56.407 56.100 -0.029 0.000 1.076 160 R CB -0.154 30.118 30.300 -0.047 0.000 0.917 160 R HN 0.026 nan 8.270 nan 0.000 0.407 161 K N 2.594 122.993 120.400 -0.003 0.000 2.297 161 K HA 0.139 4.459 4.320 0.000 0.000 0.286 161 K C -0.575 176.036 176.600 0.018 0.000 1.053 161 K CA 0.108 56.399 56.287 0.006 0.000 0.940 161 K CB 1.627 34.128 32.500 0.002 0.000 1.019 161 K HN 0.429 nan 8.250 nan 0.000 0.475 162 T N 1.799 116.369 114.554 0.027 0.000 2.807 162 T HA 0.337 4.687 4.350 0.000 0.000 0.279 162 T C -0.186 174.529 174.700 0.024 0.000 0.993 162 T CA -0.920 61.203 62.100 0.039 0.000 0.970 162 T CB 1.344 70.251 68.868 0.065 0.000 0.950 162 T HN 0.718 nan 8.240 nan 0.000 0.441 163 T N -0.290 114.277 114.554 0.021 0.000 2.936 163 T HA 0.688 5.038 4.350 0.000 0.000 0.282 163 T C 1.742 176.449 174.700 0.011 0.000 1.003 163 T CA -0.384 61.724 62.100 0.013 0.000 1.005 163 T CB 1.220 70.094 68.868 0.010 0.000 1.097 163 T HN 0.468 nan 8.240 nan 0.000 0.532 164 A N 0.861 123.684 122.820 0.006 0.000 1.917 164 A HA 0.099 4.419 4.320 0.000 0.000 0.219 164 A C 2.609 180.196 177.584 0.004 0.000 1.182 164 A CA 2.162 54.201 52.037 0.003 0.000 0.633 164 A CB -1.614 17.387 19.000 0.002 0.000 0.819 164 A HN 1.299 nan 8.150 nan 0.000 0.448 165 A N -0.282 122.542 122.820 0.006 0.000 1.933 165 A HA -0.190 4.130 4.320 0.000 0.000 0.218 165 A C 1.795 179.385 177.584 0.010 0.000 1.175 165 A CA 1.882 53.923 52.037 0.007 0.000 0.628 165 A CB -0.570 18.434 19.000 0.007 0.000 0.814 165 A HN 0.486 nan 8.150 nan 0.000 0.444 166 D N 0.077 120.485 120.400 0.013 0.000 2.104 166 D HA -0.124 4.516 4.640 0.000 0.000 0.194 166 D C 1.927 178.237 176.300 0.017 0.000 0.994 166 D CA 1.259 55.271 54.000 0.020 0.000 0.830 166 D CB -0.268 40.550 40.800 0.029 0.000 0.959 166 D HN 0.458 nan 8.370 nan 0.000 0.452 167 L N 0.307 121.535 121.223 0.008 0.000 2.209 167 L HA -0.023 4.317 4.340 0.000 0.000 0.207 167 L C 2.415 179.282 176.870 -0.006 0.000 1.094 167 L CA 0.514 55.352 54.840 -0.004 0.000 0.790 167 L CB -0.210 41.840 42.059 -0.015 0.000 0.932 167 L HN -0.025 nan 8.230 nan 0.000 0.447 168 K N 0.946 121.345 120.400 -0.001 0.000 2.097 168 K HA -0.185 4.135 4.320 0.000 0.000 0.206 168 K C 2.122 178.724 176.600 0.005 0.000 1.049 168 K CA 1.310 57.597 56.287 0.000 0.000 0.933 168 K CB -0.023 32.478 32.500 0.002 0.000 0.717 168 K HN 0.248 nan 8.250 nan 0.000 0.442 169 A N 0.611 123.436 122.820 0.008 0.000 1.902 169 A HA -0.117 4.203 4.320 0.000 0.000 0.217 169 A C 2.205 179.796 177.584 0.012 0.000 1.181 169 A CA 1.683 53.727 52.037 0.012 0.000 0.623 169 A CB -0.600 18.408 19.000 0.015 0.000 0.818 169 A HN 0.177 nan 8.150 nan 0.000 0.443 170 V N -0.295 119.624 119.914 0.008 0.000 2.343 170 V HA -0.302 3.818 4.120 0.000 0.000 0.247 170 V C 2.677 178.769 176.094 -0.004 0.000 1.051 170 V CA 2.259 64.561 62.300 0.003 0.000 1.036 170 V CB -0.805 31.015 31.823 -0.006 0.000 0.654 170 V HN 0.711 nan 8.190 nan 0.000 0.451 171 Q N -0.432 119.363 119.800 -0.008 0.000 2.084 171 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 171 Q C 2.027 178.033 176.000 0.010 0.000 0.978 171 Q CA 1.897 57.695 55.803 -0.008 0.000 0.844 171 Q CB -0.084 28.647 28.738 -0.012 0.000 0.898 171 Q HN 0.636 nan 8.270 nan 0.000 0.426 172 D N 0.167 120.576 120.400 0.015 0.000 2.117 172 D HA -0.166 4.474 4.640 0.000 0.000 0.197 172 D C 1.737 178.061 176.300 0.041 0.000 0.987 172 D CA 1.188 55.203 54.000 0.025 0.000 0.829 172 D CB -0.090 40.723 40.800 0.022 0.000 0.961 172 D HN 0.062 nan 8.370 nan 0.000 0.460 173 K N 0.738 121.161 120.400 0.039 0.000 2.026 173 K HA -0.043 4.277 4.320 0.000 0.000 0.208 173 K C 2.159 178.814 176.600 0.091 0.000 1.048 173 K CA 0.660 56.981 56.287 0.057 0.000 0.929 173 K CB -0.510 32.012 32.500 0.035 0.000 0.713 173 K HN 0.083 nan 8.250 nan 0.000 0.439 174 L N 0.519 121.780 121.223 0.063 0.000 2.083 174 L HA -0.199 4.141 4.340 0.000 0.000 0.209 174 L C 2.470 179.428 176.870 0.146 0.000 1.083 174 L CA 1.570 56.465 54.840 0.092 0.000 0.752 174 L CB -0.325 41.739 42.059 0.008 0.000 0.899 174 L HN 0.307 nan 8.230 nan 0.000 0.433 175 K N -0.835 119.617 120.400 0.086 0.000 2.026 175 K HA -0.183 4.137 4.320 0.000 0.000 0.208 175 K C 1.880 178.535 176.600 0.091 0.000 1.048 175 K CA 1.976 58.306 56.287 0.073 0.000 0.929 175 K CB -0.029 32.496 32.500 0.042 0.000 0.713 175 K HN 0.226 nan 8.250 nan 0.000 0.439 176 T N 0.748 115.362 114.554 0.100 0.000 2.720 176 T HA -0.165 4.185 4.350 0.000 0.000 0.268 176 T C 1.383 176.162 174.700 0.132 0.000 1.037 176 T CA 1.497 63.655 62.100 0.097 0.000 1.144 176 T CB -0.373 68.550 68.868 0.093 0.000 0.864 176 T HN 0.293 nan 8.240 nan 0.000 0.444 177 F N 1.566 121.541 119.950 0.040 0.000 2.069 177 F HA -0.153 4.374 4.527 0.000 0.000 0.298 177 F C 2.267 178.104 175.800 0.062 0.000 1.113 177 F CA 1.097 59.132 58.000 0.059 0.000 1.214 177 F CB -0.409 38.643 39.000 0.088 0.000 0.978 177 F HN -0.099 nan 8.300 nan 0.000 0.474 178 V N 0.397 120.410 119.914 0.166 0.000 2.358 178 V HA -0.268 3.852 4.120 0.000 0.000 0.246 178 V C 1.968 178.047 176.094 -0.025 0.000 1.047 178 V CA 2.210 64.543 62.300 0.054 0.000 1.035 178 V CB -0.685 31.208 31.823 0.117 0.000 0.658 178 V HN 0.346 nan 8.190 nan 0.000 0.452 179 E N 0.328 120.528 120.200 -0.001 0.000 2.409 179 E HA -0.141 4.209 4.350 0.000 0.000 0.198 179 E C 2.052 178.626 176.600 -0.043 0.000 1.024 179 E CA 1.286 57.678 56.400 -0.014 0.000 0.861 179 E CB -0.192 29.510 29.700 0.004 0.000 0.788 179 E HN 0.812 nan 8.360 nan 0.000 0.521 180 T N -2.968 111.535 114.554 -0.085 0.000 3.118 180 T HA 0.108 4.458 4.350 0.000 0.000 0.260 180 T C 1.701 176.332 174.700 -0.114 0.000 1.139 180 T CA 0.515 62.556 62.100 -0.100 0.000 1.085 180 T CB 0.165 68.954 68.868 -0.133 0.000 0.934 180 T HN 0.271 nan 8.240 nan 0.000 0.518 181 G N 1.269 109.996 108.800 -0.121 0.000 2.212 181 G HA2 -0.273 3.687 3.960 0.000 0.000 0.266 181 G HA3 -0.273 3.687 3.960 0.000 0.000 0.266 181 G C 0.077 174.902 174.900 -0.126 0.000 0.978 181 G CA 0.222 45.264 45.100 -0.096 0.000 0.632 181 G HN 0.659 nan 8.290 nan 0.000 0.537 182 Q N 0.120 119.796 119.800 -0.206 0.000 2.655 182 Q HA 0.561 4.901 4.340 0.000 0.000 0.228 182 Q C 0.959 176.717 176.000 -0.404 0.000 1.186 182 Q CA -0.684 54.980 55.803 -0.232 0.000 1.004 182 Q CB 0.683 29.295 28.738 -0.210 0.000 1.242 182 Q HN 0.228 nan 8.270 nan 0.000 0.558 183 L N 1.065 122.169 121.223 -0.199 0.000 2.552 183 L HA 0.038 4.378 4.340 0.000 0.000 0.227 183 L C 1.425 178.392 176.870 0.161 0.000 1.146 183 L CA 1.360 56.190 54.840 -0.017 0.000 0.858 183 L CB -1.046 41.094 42.059 0.135 0.000 0.969 183 L HN 0.839 nan 8.230 nan 0.000 0.451 184 G N 0.508 109.334 108.800 0.043 0.000 2.629 184 G HA2 -0.362 3.599 3.960 0.000 0.000 0.313 184 G HA3 -0.362 3.599 3.960 0.000 0.000 0.313 184 G C -1.245 173.626 174.900 -0.050 0.000 1.217 184 G CA 0.316 45.452 45.100 0.059 0.000 0.994 184 G HN 0.242 nan 8.290 nan 0.000 0.549 185 P HA 0.143 nan 4.420 nan 0.000 0.234 185 P C 1.110 178.178 177.300 -0.386 0.000 1.167 185 P CA 1.095 63.983 63.100 -0.353 0.000 0.763 185 P CB -0.187 31.201 31.700 -0.520 0.000 0.835 186 F N -1.332 118.683 119.950 0.107 0.000 2.727 186 F HA 0.161 4.688 4.527 0.000 0.000 0.302 186 F C 1.055 176.828 175.800 -0.045 0.000 1.097 186 F CA -0.336 57.694 58.000 0.050 0.000 1.330 186 F CB -1.414 37.694 39.000 0.180 0.000 1.084 186 F HN -0.312 nan 8.300 nan 0.000 0.578 187 T N 1.733 116.326 114.554 0.065 0.000 2.871 187 T HA -0.050 4.300 4.350 0.000 0.000 0.296 187 T C 0.749 175.425 174.700 -0.040 0.000 0.998 187 T CA 0.358 62.465 62.100 0.012 0.000 1.162 187 T CB -0.354 68.511 68.868 -0.005 0.000 0.947 187 T HN 0.471 nan 8.240 nan 0.000 0.536 188 N N -0.158 118.513 118.700 -0.048 0.000 2.714 188 N HA -0.203 4.537 4.740 0.000 0.000 0.250 188 N C 0.166 175.594 175.510 -0.137 0.000 1.117 188 N CA -0.029 52.987 53.050 -0.058 0.000 0.719 188 N CB -0.803 37.673 38.487 -0.018 0.000 1.081 188 N HN 0.842 nan 8.380 nan 0.000 0.557 189 A N -0.144 122.503 122.820 -0.289 0.000 2.520 189 A HA 0.046 4.367 4.320 0.000 0.000 0.235 189 A C 0.914 178.228 177.584 -0.449 0.000 1.065 189 A CA 0.151 51.832 52.037 -0.594 0.000 0.764 189 A CB 0.077 18.246 19.000 -1.384 0.000 1.002 189 A HN 0.444 nan 8.150 nan 0.000 0.502 190 Y N 1.009 121.085 120.300 -0.373 0.000 2.403 190 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 190 Y C 1.668 177.459 175.900 -0.182 0.000 1.143 190 Y CA 1.317 59.337 58.100 -0.132 0.000 1.257 190 Y CB -0.311 38.169 38.460 0.033 0.000 0.984 190 Y HN 0.886 nan 8.280 nan 0.000 0.550 191 F N -0.906 118.905 119.950 -0.232 0.000 2.710 191 F HA 0.160 4.687 4.527 0.000 0.000 0.298 191 F C 0.394 176.079 175.800 -0.190 0.000 1.137 191 F CA -0.397 57.284 58.000 -0.531 0.000 1.444 191 F CB -1.129 37.286 39.000 -0.975 0.000 1.111 191 F HN -0.251 nan 8.300 nan 0.000 0.580 192 L N 2.134 123.263 121.223 -0.158 0.000 2.513 192 L HA 0.294 4.634 4.340 0.000 0.000 0.272 192 L C 1.450 178.344 176.870 0.040 0.000 1.187 192 L CA 0.850 55.689 54.840 -0.002 0.000 0.895 192 L CB 0.061 42.079 42.059 -0.070 0.000 1.147 192 L HN 0.641 nan 8.230 nan 0.000 0.483 193 G N 1.933 110.771 108.800 0.063 0.000 2.195 193 G HA2 -0.042 3.918 3.960 0.000 0.000 0.246 193 G HA3 -0.042 3.918 3.960 0.000 0.000 0.246 193 G C 0.540 175.475 174.900 0.058 0.000 0.984 193 G CA -0.079 45.049 45.100 0.047 0.000 0.633 193 G HN 1.493 nan 8.290 nan 0.000 0.525 194 G N -1.119 107.731 108.800 0.084 0.000 2.690 194 G HA2 0.398 4.358 3.960 0.000 0.000 0.686 194 G HA3 0.398 4.358 3.960 0.000 0.000 0.686 194 G C -0.894 174.103 174.900 0.162 0.000 1.277 194 G CA 0.425 45.591 45.100 0.110 0.000 0.799 194 G HN 1.981 nan 8.290 nan 0.000 0.613 195 H N 2.472 121.611 119.070 0.115 0.000 3.137 195 H HA 0.383 4.939 4.556 0.000 0.000 0.336 195 H C -1.845 173.639 175.328 0.259 0.000 1.055 195 H CA -0.622 55.534 56.048 0.181 0.000 1.349 195 H CB 2.418 32.321 29.762 0.236 0.000 1.939 195 H HN 0.342 nan 8.280 nan 0.000 0.487 196 P HA -0.046 nan 4.420 nan 0.000 0.220 196 P C 0.887 178.485 177.300 0.496 0.000 1.148 196 P CA 1.170 64.474 63.100 0.341 0.000 0.803 196 P CB 0.198 32.010 31.700 0.188 0.000 0.782 197 A N -2.005 121.144 122.820 0.548 0.000 2.218 197 A HA 0.036 4.356 4.320 0.000 0.000 0.209 197 A C 0.352 177.895 177.584 -0.068 0.000 1.168 197 A CA 0.030 52.233 52.037 0.278 0.000 0.804 197 A CB -0.827 18.304 19.000 0.218 0.000 0.834 197 A HN 0.098 nan 8.150 nan 0.000 0.482 198 Y N -0.691 119.683 120.300 0.125 0.000 2.367 198 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 198 Y C 0.408 176.451 175.900 0.238 0.000 0.979 198 Y CA -0.262 57.907 58.100 0.116 0.000 1.161 198 Y CB 0.732 39.276 38.460 0.141 0.000 1.155 198 Y HN 0.282 nan 8.280 nan 0.000 0.503 199 Y N 1.050 121.457 120.300 0.179 0.000 2.442 199 Y HA 0.254 4.804 4.550 0.000 0.000 0.250 199 Y C 0.508 176.379 175.900 -0.048 0.000 1.113 199 Y CA -0.808 57.262 58.100 -0.049 0.000 1.273 199 Y CB -0.152 38.075 38.460 -0.388 0.000 1.138 199 Y HN 0.355 nan 8.280 nan 0.000 0.522 200 L N 2.126 123.454 121.223 0.175 0.000 2.439 200 L HA 0.106 4.446 4.340 0.000 0.000 0.269 200 L C 0.386 177.301 176.870 0.076 0.000 1.179 200 L CA -0.403 54.500 54.840 0.107 0.000 0.828 200 L CB 0.315 42.451 42.059 0.129 0.000 1.106 200 L HN 0.179 nan 8.230 nan 0.000 0.467 201 D N 1.992 122.416 120.400 0.040 0.000 2.377 201 D HA 0.146 4.786 4.640 0.000 0.000 0.245 201 D C -2.104 174.200 176.300 0.007 0.000 1.196 201 D CA -2.006 52.007 54.000 0.023 0.000 0.962 201 D CB 0.318 41.124 40.800 0.011 0.000 1.127 201 D HN 0.128 nan 8.370 nan 0.000 0.471 202 P HA -0.134 nan 4.420 nan 0.000 0.216 202 P C 0.892 178.173 177.300 -0.032 0.000 1.150 202 P CA 1.432 64.518 63.100 -0.024 0.000 0.837 202 P CB 0.176 31.865 31.700 -0.019 0.000 0.786 203 E N -1.160 119.027 120.200 -0.022 0.000 2.051 203 E HA -0.116 4.234 4.350 0.000 0.000 0.192 203 E C 2.018 178.598 176.600 -0.033 0.000 0.991 203 E CA 1.591 57.974 56.400 -0.027 0.000 0.799 203 E CB -1.456 28.233 29.700 -0.017 0.000 0.748 203 E HN 0.196 nan 8.360 nan 0.000 0.449 204 T N 0.511 115.054 114.554 -0.018 0.000 2.788 204 T HA -0.121 4.229 4.350 0.000 0.000 0.268 204 T C 1.491 176.177 174.700 -0.023 0.000 1.044 204 T CA 1.426 63.520 62.100 -0.010 0.000 1.139 204 T CB -0.433 68.445 68.868 0.017 0.000 0.867 204 T HN 0.216 nan 8.240 nan 0.000 0.454 205 N N 0.803 119.482 118.700 -0.035 0.000 2.104 205 N HA -0.084 4.656 4.740 0.000 0.000 0.190 205 N C 1.694 177.139 175.510 -0.108 0.000 1.024 205 N CA 0.775 53.778 53.050 -0.078 0.000 0.853 205 N CB -0.259 38.163 38.487 -0.109 0.000 1.008 205 N HN 0.131 nan 8.380 nan 0.000 0.424 206 L N 1.267 122.432 121.223 -0.096 0.000 2.046 206 L HA -0.047 4.293 4.340 0.000 0.000 0.208 206 L C 1.720 178.511 176.870 -0.132 0.000 1.077 206 L CA 1.389 56.167 54.840 -0.104 0.000 0.747 206 L CB -0.447 41.566 42.059 -0.078 0.000 0.896 206 L HN 0.218 nan 8.230 nan 0.000 0.432 207 I N -0.400 120.083 120.570 -0.145 0.000 2.163 207 I HA -0.314 3.856 4.170 0.000 0.000 0.243 207 I C 2.584 178.495 176.117 -0.343 0.000 1.085 207 I CA 1.318 62.452 61.300 -0.278 0.000 1.347 207 I CB -0.736 37.156 38.000 -0.181 0.000 1.044 207 I HN 0.351 nan 8.210 nan 0.000 0.408 208 A N 0.264 123.020 122.820 -0.107 0.000 1.933 208 A HA -0.182 4.138 4.320 0.000 0.000 0.218 208 A C 2.386 180.020 177.584 0.083 0.000 1.175 208 A CA 2.360 54.434 52.037 0.061 0.000 0.628 208 A CB -1.042 18.000 19.000 0.070 0.000 0.814 208 A HN 0.396 nan 8.150 nan 0.000 0.444 209 T N 0.319 114.847 114.554 -0.043 0.000 2.737 209 T HA 0.003 4.353 4.350 0.000 0.000 0.265 209 T C 2.266 176.982 174.700 0.027 0.000 1.038 209 T CA 1.518 63.583 62.100 -0.058 0.000 1.144 209 T CB -0.500 68.261 68.868 -0.177 0.000 0.866 209 T HN 0.598 nan 8.240 nan 0.000 0.434 210 A N 1.771 124.566 122.820 -0.042 0.000 1.892 210 A HA -0.235 4.085 4.320 0.000 0.000 0.218 210 A C 2.087 179.753 177.584 0.138 0.000 1.188 210 A CA 1.851 53.891 52.037 0.004 0.000 0.631 210 A CB -0.885 18.066 19.000 -0.082 0.000 0.822 210 A HN 0.532 nan 8.150 nan 0.000 0.447 211 H N -2.690 116.424 119.070 0.074 0.000 2.428 211 H HA -0.060 4.496 4.556 0.000 0.000 0.296 211 H C 1.800 177.001 175.328 -0.212 0.000 1.062 211 H CA 1.072 57.111 56.048 -0.015 0.000 1.350 211 H CB -0.822 28.967 29.762 0.046 0.000 1.403 211 H HN 0.740 nan 8.280 nan 0.000 0.533 212 Y N 1.048 121.322 120.300 -0.044 0.000 2.097 212 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 212 Y C 2.046 178.002 175.900 0.094 0.000 1.152 212 Y CA 1.166 59.280 58.100 0.023 0.000 1.136 212 Y CB -0.344 38.219 38.460 0.172 0.000 0.975 212 Y HN 0.017 nan 8.280 nan 0.000 0.498 213 L N 1.017 122.440 121.223 0.333 0.000 2.012 213 L HA -0.230 4.110 4.340 0.000 0.000 0.210 213 L C 2.501 179.400 176.870 0.048 0.000 1.073 213 L CA 2.062 57.011 54.840 0.181 0.000 0.748 213 L CB -1.465 40.678 42.059 0.141 0.000 0.891 213 L HN 0.396 nan 8.230 nan 0.000 0.431 214 E N -0.766 119.466 120.200 0.052 0.000 2.085 214 E HA -0.246 4.104 4.350 0.000 0.000 0.194 214 E C 2.130 178.635 176.600 -0.159 0.000 0.994 214 E CA 1.219 57.620 56.400 0.002 0.000 0.801 214 E CB 0.012 29.786 29.700 0.123 0.000 0.743 214 E HN 0.473 nan 8.360 nan 0.000 0.453 215 A N 0.742 123.428 122.820 -0.225 0.000 2.019 215 A HA -0.134 4.186 4.320 0.000 0.000 0.219 215 A C 2.117 179.613 177.584 -0.146 0.000 1.164 215 A CA 0.780 52.583 52.037 -0.391 0.000 0.644 215 A CB -0.499 18.225 19.000 -0.460 0.000 0.805 215 A HN 0.262 nan 8.150 nan 0.000 0.449 216 L N -1.234 119.929 121.223 -0.101 0.000 2.079 216 L HA -0.197 4.143 4.340 0.000 0.000 0.210 216 L C 2.839 179.610 176.870 -0.165 0.000 1.081 216 L CA 1.459 56.166 54.840 -0.221 0.000 0.752 216 L CB -0.374 41.527 42.059 -0.263 0.000 0.896 216 L HN 0.381 nan 8.230 nan 0.000 0.433 217 R N -0.913 119.496 120.500 -0.151 0.000 2.140 217 R HA -0.003 4.337 4.340 0.000 0.000 0.213 217 R C 2.140 178.338 176.300 -0.170 0.000 1.059 217 R CA 0.300 56.320 56.100 -0.133 0.000 1.000 217 R CB -0.128 30.111 30.300 -0.102 0.000 0.910 217 R HN 0.246 nan 8.270 nan 0.000 0.455 218 L N 2.234 123.287 121.223 -0.282 0.000 2.083 218 L HA -0.204 4.136 4.340 0.000 0.000 0.209 218 L C 1.951 178.678 176.870 -0.239 0.000 1.083 218 L CA 2.037 56.662 54.840 -0.359 0.000 0.752 218 L CB -0.529 41.050 42.059 -0.800 0.000 0.899 218 L HN 0.200 nan 8.230 nan 0.000 0.433 219 Q N -0.864 118.824 119.800 -0.187 0.000 2.291 219 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 219 Q C 1.836 177.884 176.000 0.080 0.000 0.976 219 Q CA 1.770 57.566 55.803 -0.012 0.000 0.875 219 Q CB -1.323 27.391 28.738 -0.040 0.000 0.927 219 Q HN 0.305 nan 8.270 nan 0.000 0.450 220 V N 1.060 120.962 119.914 -0.020 0.000 2.332 220 V HA -0.293 3.827 4.120 0.000 0.000 0.248 220 V C 2.194 178.257 176.094 -0.052 0.000 1.055 220 V CA 2.343 64.622 62.300 -0.035 0.000 1.038 220 V CB -0.544 31.244 31.823 -0.059 0.000 0.651 220 V HN 0.426 nan 8.190 nan 0.000 0.450 221 K N 0.031 120.391 120.400 -0.067 0.000 2.057 221 K HA -0.045 4.275 4.320 0.000 0.000 0.206 221 K C 2.328 178.884 176.600 -0.073 0.000 1.050 221 K CA 1.314 57.552 56.287 -0.081 0.000 0.935 221 K CB -0.397 32.044 32.500 -0.098 0.000 0.715 221 K HN 0.463 nan 8.250 nan 0.000 0.439 222 A N 1.534 124.340 122.820 -0.023 0.000 1.902 222 A HA -0.125 4.195 4.320 0.000 0.000 0.217 222 A C 2.345 179.928 177.584 -0.002 0.000 1.181 222 A CA 1.898 53.954 52.037 0.031 0.000 0.623 222 A CB -0.621 18.465 19.000 0.143 0.000 0.818 222 A HN 0.333 nan 8.150 nan 0.000 0.443 223 A N -0.494 122.285 122.820 -0.070 0.000 1.929 223 A HA -0.093 4.227 4.320 0.000 0.000 0.216 223 A C 2.216 179.702 177.584 -0.164 0.000 1.176 223 A CA 1.482 53.357 52.037 -0.270 0.000 0.628 223 A CB -0.474 18.269 19.000 -0.428 0.000 0.816 223 A HN 0.541 nan 8.150 nan 0.000 0.444 224 R N -0.135 120.292 120.500 -0.123 0.000 2.105 224 R HA -0.144 4.197 4.340 0.000 0.000 0.239 224 R C 2.196 178.419 176.300 -0.129 0.000 1.135 224 R CA 1.425 57.458 56.100 -0.112 0.000 0.967 224 R CB -0.411 29.832 30.300 -0.095 0.000 0.861 224 R HN 0.434 nan 8.270 nan 0.000 0.442 225 A N 0.883 123.614 122.820 -0.148 0.000 1.948 225 A HA -0.210 4.110 4.320 0.000 0.000 0.220 225 A C 2.178 179.709 177.584 -0.089 0.000 1.177 225 A CA 1.792 53.712 52.037 -0.196 0.000 0.636 225 A CB -0.445 18.357 19.000 -0.330 0.000 0.815 225 A HN 0.390 nan 8.150 nan 0.000 0.449 226 M N -0.796 118.751 119.600 -0.089 0.000 2.175 226 M HA -0.106 4.374 4.480 0.000 0.000 0.264 226 M C 2.419 178.602 176.300 -0.195 0.000 1.063 226 M CA 1.345 56.570 55.300 -0.125 0.000 1.119 226 M CB -0.314 32.218 32.600 -0.114 0.000 1.377 226 M HN 0.466 nan 8.290 nan 0.000 0.415 227 A N -0.254 122.477 122.820 -0.148 0.000 2.066 227 A HA -0.021 4.299 4.320 0.000 0.000 0.218 227 A C 2.199 179.706 177.584 -0.129 0.000 1.157 227 A CA 0.843 52.807 52.037 -0.121 0.000 0.670 227 A CB -0.757 18.195 19.000 -0.081 0.000 0.804 227 A HN 0.277 nan 8.150 nan 0.000 0.453 228 V N -0.931 118.877 119.914 -0.177 0.000 2.282 228 V HA -0.273 3.847 4.120 0.000 0.000 0.249 228 V C 2.213 178.232 176.094 -0.126 0.000 1.057 228 V CA 2.317 64.502 62.300 -0.192 0.000 1.032 228 V CB -0.903 30.734 31.823 -0.310 0.000 0.645 228 V HN 0.603 nan 8.190 nan 0.000 0.447 229 F N 0.512 120.352 119.950 -0.184 0.000 2.446 229 F HA 0.324 4.851 4.527 0.000 0.000 0.292 229 F C 2.189 177.679 175.800 -0.517 0.000 1.096 229 F CA 0.492 58.287 58.000 -0.341 0.000 1.438 229 F CB -1.132 37.566 39.000 -0.503 0.000 1.107 229 F HN 0.180 nan 8.300 nan 0.000 0.546 230 G N -1.296 107.244 108.800 -0.434 0.000 3.284 230 G HA2 0.418 4.378 3.960 0.000 0.000 0.236 230 G HA3 0.418 4.378 3.960 0.000 0.000 0.236 230 G C 1.237 176.108 174.900 -0.047 0.000 1.158 230 G CA 0.569 45.335 45.100 -0.557 0.000 0.774 230 G HN 0.420 nan 8.290 nan 0.000 0.545 231 A N -0.359 122.452 122.820 -0.014 0.000 2.097 231 A HA -0.160 4.160 4.320 0.000 0.000 0.229 231 A C 0.792 178.390 177.584 0.023 0.000 0.571 231 A CA 1.856 53.920 52.037 0.045 0.000 1.156 231 A CB -1.635 17.431 19.000 0.109 0.000 1.413 231 A HN 1.386 nan 8.150 nan 0.000 0.705 232 K N -0.845 119.567 120.400 0.021 0.000 2.639 232 K HA 0.612 4.932 4.320 0.000 0.000 0.279 232 K C -1.170 175.433 176.600 0.006 0.000 0.976 232 K CA -0.082 56.212 56.287 0.012 0.000 0.861 232 K CB 0.849 33.370 32.500 0.035 0.000 1.436 232 K HN 0.758 nan 8.250 nan 0.000 0.400 233 N N 1.348 120.030 118.700 -0.030 0.000 2.310 233 N HA 0.473 5.213 4.740 0.000 0.000 0.292 233 N C -2.722 172.742 175.510 -0.077 0.000 1.049 233 N CA -1.147 51.869 53.050 -0.057 0.000 0.849 233 N CB 1.793 40.211 38.487 -0.116 0.000 1.532 233 N HN 0.505 nan 8.380 nan 0.000 0.479 234 P HA 0.277 nan 4.420 nan 0.000 0.274 234 P C -1.355 175.938 177.300 -0.012 0.000 1.231 234 P CA 0.301 63.324 63.100 -0.129 0.000 0.790 234 P CB 0.326 31.835 31.700 -0.319 0.000 0.951 235 H N -2.112 117.004 119.070 0.077 0.000 3.560 235 H HA -0.074 4.482 4.556 0.000 0.000 0.375 235 H C -0.007 175.401 175.328 0.134 0.000 1.149 235 H CA -0.116 56.000 56.048 0.112 0.000 1.205 235 H CB -1.317 28.495 29.762 0.084 0.000 1.496 235 H HN 0.653 nan 8.280 nan 0.000 0.405 236 T N 0.358 115.094 114.554 0.305 0.000 2.855 236 T HA 0.111 4.461 4.350 0.000 0.000 0.322 236 T C 0.645 175.537 174.700 0.320 0.000 1.088 236 T CA -0.156 62.126 62.100 0.303 0.000 1.104 236 T CB 2.001 71.094 68.868 0.376 0.000 0.996 236 T HN 0.642 nan 8.240 nan 0.000 0.549 237 Q N 1.120 121.134 119.800 0.357 0.000 3.712 237 Q HA 0.386 4.726 4.340 0.000 0.000 0.242 237 Q C -0.743 175.454 176.000 0.329 0.000 0.837 237 Q CA -0.555 55.416 55.803 0.281 0.000 0.826 237 Q CB 0.150 29.008 28.738 0.199 0.000 1.529 237 Q HN 0.881 nan 8.270 nan 0.000 0.405 238 F N -2.131 117.875 119.950 0.094 0.000 2.974 238 F HA 0.377 4.904 4.527 0.000 0.000 0.357 238 F C 0.099 175.935 175.800 0.061 0.000 1.114 238 F CA -0.360 57.678 58.000 0.063 0.000 1.099 238 F CB 0.429 39.446 39.000 0.029 0.000 1.205 238 F HN 0.005 nan 8.300 nan 0.000 0.535 239 T N 1.647 115.847 114.554 -0.589 0.000 2.875 239 T HA 0.716 5.066 4.350 0.000 0.000 0.284 239 T C -0.297 174.295 174.700 -0.181 0.000 0.995 239 T CA -0.200 61.603 62.100 -0.496 0.000 1.060 239 T CB 2.040 70.584 68.868 -0.539 0.000 0.967 239 T HN 0.568 nan 8.240 nan 0.000 0.476 240 V N -0.808 119.033 119.914 -0.123 0.000 3.114 240 V HA 0.691 4.812 4.120 0.000 0.000 0.308 240 V C -0.054 175.987 176.094 -0.089 0.000 1.168 240 V CA -1.467 60.816 62.300 -0.028 0.000 1.015 240 V CB 1.381 33.255 31.823 0.084 0.000 1.050 240 V HN 0.821 nan 8.190 nan 0.000 0.433 241 V N 2.626 122.466 119.914 -0.125 0.000 2.644 241 V HA 0.425 4.545 4.120 0.000 0.000 0.305 241 V C 1.773 177.703 176.094 -0.275 0.000 1.053 241 V CA 1.905 63.957 62.300 -0.413 0.000 1.186 241 V CB -0.085 31.168 31.823 -0.952 0.000 0.895 241 V HN 2.039 nan 8.190 nan 0.000 0.490 242 G N 2.651 111.288 108.800 -0.272 0.000 2.217 242 G HA2 0.064 4.024 3.960 0.000 0.000 0.246 242 G HA3 0.064 4.024 3.960 0.000 0.000 0.246 242 G C 0.696 175.611 174.900 0.025 0.000 0.990 242 G CA 0.149 45.241 45.100 -0.013 0.000 0.627 242 G HN 1.982 nan 8.290 nan 0.000 0.522 243 G N -1.932 106.854 108.800 -0.023 0.000 2.530 243 G HA2 0.587 4.548 3.960 0.000 0.000 0.081 243 G HA3 0.587 4.548 3.960 0.000 0.000 0.081 243 G C -0.279 174.586 174.900 -0.058 0.000 1.062 243 G CA 1.200 46.284 45.100 -0.027 0.000 1.108 243 G HN 1.946 nan 8.290 nan 0.000 0.466 244 V N -2.355 117.533 119.914 -0.043 0.000 3.160 244 V HA 0.872 4.992 4.120 0.000 0.000 0.310 244 V C 0.896 176.957 176.094 -0.055 0.000 1.181 244 V CA 0.784 63.066 62.300 -0.030 0.000 1.047 244 V CB 1.317 33.193 31.823 0.088 0.000 1.068 244 V HN 1.722 nan 8.190 nan 0.000 0.441 245 T N -2.713 111.844 114.554 0.005 0.000 3.001 245 T HA 0.066 4.416 4.350 0.000 0.000 0.251 245 T C 0.807 175.473 174.700 -0.057 0.000 1.040 245 T CA 0.802 62.898 62.100 -0.007 0.000 0.985 245 T CB -0.722 68.210 68.868 0.106 0.000 1.011 245 T HN 1.473 nan 8.240 nan 0.000 0.509 246 C N 1.959 121.237 119.300 -0.036 0.000 2.400 246 C HA 0.546 5.006 4.460 0.000 0.000 0.457 246 C C 1.388 176.338 174.990 -0.066 0.000 1.020 246 C CA -1.603 57.426 59.018 0.019 0.000 1.258 246 C CB -2.654 25.132 27.740 0.077 0.000 1.532 246 C HN 0.412 nan 8.230 nan 0.000 0.537 247 Y N 0.518 120.859 120.300 0.068 0.000 2.256 247 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 247 Y C 2.263 178.190 175.900 0.045 0.000 1.155 247 Y CA 2.182 60.313 58.100 0.050 0.000 1.203 247 Y CB -0.205 38.283 38.460 0.047 0.000 0.980 247 Y HN 0.568 nan 8.280 nan 0.000 0.530 248 D N -0.258 120.252 120.400 0.183 0.000 2.263 248 D HA -0.128 4.512 4.640 0.000 0.000 0.208 248 D C 2.024 178.398 176.300 0.123 0.000 0.971 248 D CA 0.941 55.025 54.000 0.140 0.000 0.867 248 D CB -0.161 40.717 40.800 0.130 0.000 0.929 248 D HN 0.300 nan 8.370 nan 0.000 0.492 249 A N -0.376 122.487 122.820 0.071 0.000 2.172 249 A HA -0.013 4.307 4.320 0.000 0.000 0.216 249 A C 2.099 179.666 177.584 -0.028 0.000 1.154 249 A CA 0.437 52.460 52.037 -0.023 0.000 0.701 249 A CB -0.458 18.299 19.000 -0.406 0.000 0.789 249 A HN 0.343 nan 8.150 nan 0.000 0.465 250 L N 0.304 121.539 121.223 0.021 0.000 2.418 250 L HA 0.006 4.346 4.340 0.000 0.000 0.218 250 L C 1.481 178.334 176.870 -0.027 0.000 1.125 250 L CA 0.632 55.463 54.840 -0.015 0.000 0.835 250 L CB -0.587 41.491 42.059 0.031 0.000 0.953 250 L HN 0.509 nan 8.230 nan 0.000 0.454 251 T N -3.530 111.046 114.554 0.036 0.000 2.913 251 T HA 0.142 4.492 4.350 0.000 0.000 0.297 251 T C -1.689 173.031 174.700 0.033 0.000 1.029 251 T CA -1.608 60.513 62.100 0.035 0.000 1.104 251 T CB 1.161 70.064 68.868 0.060 0.000 0.964 251 T HN -0.165 nan 8.240 nan 0.000 0.532 252 P HA -0.102 nan 4.420 nan 0.000 0.216 252 P C 1.463 178.795 177.300 0.053 0.000 1.150 252 P CA 1.094 64.205 63.100 0.017 0.000 0.837 252 P CB 0.059 31.762 31.700 0.005 0.000 0.786 253 Q N -1.035 118.800 119.800 0.058 0.000 2.046 253 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 253 Q C 2.337 178.395 176.000 0.097 0.000 0.975 253 Q CA 1.245 57.087 55.803 0.065 0.000 0.836 253 Q CB -0.466 28.303 28.738 0.052 0.000 0.896 253 Q HN 0.084 nan 8.270 nan 0.000 0.428 254 R N 0.265 120.845 120.500 0.133 0.000 2.092 254 R HA -0.002 4.338 4.340 0.000 0.000 0.231 254 R C 2.198 178.666 176.300 0.281 0.000 1.119 254 R CA 1.008 57.226 56.100 0.197 0.000 0.970 254 R CB -0.545 29.918 30.300 0.271 0.000 0.864 254 R HN 0.363 nan 8.270 nan 0.000 0.440 255 I N 0.596 121.341 120.570 0.291 0.000 2.226 255 I HA -0.245 3.925 4.170 0.000 0.000 0.245 255 I C 2.459 178.727 176.117 0.253 0.000 1.100 255 I CA 1.329 62.829 61.300 0.333 0.000 1.374 255 I CB -0.385 37.723 38.000 0.180 0.000 1.057 255 I HN 0.073 nan 8.210 nan 0.000 0.413 256 A N 0.122 123.037 122.820 0.158 0.000 1.933 256 A HA -0.254 4.066 4.320 0.000 0.000 0.218 256 A C 2.330 179.981 177.584 0.111 0.000 1.175 256 A CA 1.838 53.947 52.037 0.120 0.000 0.628 256 A CB -0.575 18.470 19.000 0.075 0.000 0.814 256 A HN 0.504 nan 8.150 nan 0.000 0.444 257 E N -1.198 119.061 120.200 0.099 0.000 2.047 257 E HA -0.199 4.151 4.350 0.000 0.000 0.191 257 E C 1.810 178.428 176.600 0.029 0.000 0.987 257 E CA 1.253 57.681 56.400 0.047 0.000 0.799 257 E CB -0.291 29.426 29.700 0.028 0.000 0.752 257 E HN 0.571 nan 8.360 nan 0.000 0.449 258 F N 2.028 121.908 119.950 -0.118 0.000 2.065 258 F HA -0.246 4.281 4.527 0.000 0.000 0.298 258 F C 2.307 178.120 175.800 0.021 0.000 1.112 258 F CA 2.330 60.220 58.000 -0.184 0.000 1.212 258 F CB -0.237 38.504 39.000 -0.433 0.000 0.975 258 F HN 0.088 nan 8.300 nan 0.000 0.476 259 E N 0.012 120.361 120.200 0.247 0.000 2.085 259 E HA -0.231 4.119 4.350 0.000 0.000 0.194 259 E C 2.231 178.942 176.600 0.184 0.000 0.994 259 E CA 1.100 57.677 56.400 0.295 0.000 0.801 259 E CB -0.347 29.526 29.700 0.287 0.000 0.743 259 E HN 0.498 nan 8.360 nan 0.000 0.453 260 A N 0.702 123.561 122.820 0.065 0.000 1.898 260 A HA -0.138 4.183 4.320 0.000 0.000 0.216 260 A C 2.166 179.707 177.584 -0.072 0.000 1.181 260 A CA 1.115 53.150 52.037 -0.003 0.000 0.620 260 A CB -0.588 18.407 19.000 -0.009 0.000 0.819 260 A HN 0.295 nan 8.150 nan 0.000 0.442 261 L N -2.397 118.757 121.223 -0.116 0.000 2.056 261 L HA -0.177 4.163 4.340 0.000 0.000 0.207 261 L C 2.512 179.275 176.870 -0.179 0.000 1.078 261 L CA 1.557 56.298 54.840 -0.164 0.000 0.749 261 L CB -0.549 41.383 42.059 -0.212 0.000 0.901 261 L HN 0.781 nan 8.230 nan 0.000 0.433 262 W N 1.573 122.616 121.300 -0.428 0.000 2.335 262 W HA -0.231 4.429 4.660 0.000 0.000 0.311 262 W C 2.431 178.852 176.519 -0.164 0.000 1.213 262 W CA 1.515 58.643 57.345 -0.361 0.000 1.274 262 W CB -0.160 29.021 29.460 -0.465 0.000 1.148 262 W HN -0.106 nan 8.180 nan 0.000 0.498 263 K N -0.051 120.040 120.400 -0.514 0.000 2.057 263 K HA -0.255 4.065 4.320 0.000 0.000 0.207 263 K C 2.092 178.412 176.600 -0.467 0.000 1.049 263 K CA 1.943 57.772 56.287 -0.762 0.000 0.931 263 K CB -0.457 31.805 32.500 -0.397 0.000 0.714 263 K HN 0.316 nan 8.250 nan 0.000 0.440 264 E N 0.061 120.098 120.200 -0.272 0.000 2.106 264 E HA -0.137 4.213 4.350 0.000 0.000 0.192 264 E C 1.557 178.083 176.600 -0.123 0.000 0.984 264 E CA 1.335 57.637 56.400 -0.164 0.000 0.806 264 E CB 0.194 29.824 29.700 -0.116 0.000 0.750 264 E HN 0.179 nan 8.360 nan 0.000 0.458 265 T N 0.855 115.318 114.554 -0.152 0.000 2.708 265 T HA -0.169 4.181 4.350 0.000 0.000 0.266 265 T C 1.779 176.464 174.700 -0.025 0.000 1.037 265 T CA 1.502 63.569 62.100 -0.054 0.000 1.146 265 T CB -0.175 68.673 68.868 -0.033 0.000 0.865 265 T HN 0.159 nan 8.240 nan 0.000 0.435 266 K N 1.110 121.376 120.400 -0.224 0.000 2.097 266 K HA -0.027 4.293 4.320 0.000 0.000 0.206 266 K C 2.477 179.004 176.600 -0.122 0.000 1.049 266 K CA 1.196 57.363 56.287 -0.200 0.000 0.933 266 K CB -0.312 31.891 32.500 -0.495 0.000 0.717 266 K HN 0.272 nan 8.250 nan 0.000 0.442 267 A N 0.690 123.417 122.820 -0.155 0.000 1.902 267 A HA -0.166 4.154 4.320 0.000 0.000 0.217 267 A C 1.989 179.560 177.584 -0.023 0.000 1.181 267 A CA 1.335 53.315 52.037 -0.096 0.000 0.623 267 A CB -0.804 18.134 19.000 -0.103 0.000 0.818 267 A HN 0.530 nan 8.150 nan 0.000 0.443 268 F N 0.557 120.455 119.950 -0.087 0.000 2.134 268 F HA -0.152 4.375 4.527 0.000 0.000 0.299 268 F C 2.247 178.064 175.800 0.028 0.000 1.097 268 F CA 1.869 59.841 58.000 -0.046 0.000 1.264 268 F CB -0.193 38.780 39.000 -0.046 0.000 1.001 268 F HN 0.036 nan 8.300 nan 0.000 0.479 269 V N 0.486 120.508 119.914 0.180 0.000 2.287 269 V HA -0.343 3.777 4.120 0.000 0.000 0.248 269 V C 2.004 178.071 176.094 -0.045 0.000 1.053 269 V CA 2.388 64.783 62.300 0.158 0.000 1.027 269 V CB -0.663 31.277 31.823 0.195 0.000 0.646 269 V HN 0.306 nan 8.190 nan 0.000 0.447 270 D N -0.592 119.766 120.400 -0.069 0.000 2.149 270 D HA -0.086 4.554 4.640 0.000 0.000 0.201 270 D C 2.168 178.385 176.300 -0.138 0.000 0.972 270 D CA 1.076 55.015 54.000 -0.102 0.000 0.835 270 D CB -0.032 40.719 40.800 -0.081 0.000 0.966 270 D HN 0.585 nan 8.370 nan 0.000 0.476 271 E N -0.586 119.511 120.200 -0.172 0.000 2.431 271 E HA 0.073 4.423 4.350 0.000 0.000 0.200 271 E C 1.404 177.838 176.600 -0.277 0.000 0.995 271 E CA 0.076 56.365 56.400 -0.186 0.000 0.915 271 E CB 1.256 30.863 29.700 -0.155 0.000 0.930 271 E HN 0.055 nan 8.360 nan 0.000 0.496 272 V N -0.349 119.304 119.914 -0.435 0.000 3.134 272 V HA -0.070 4.050 4.120 0.000 0.000 0.222 272 V C 1.562 177.481 176.094 -0.291 0.000 1.247 272 V CA 0.246 62.182 62.300 -0.607 0.000 1.281 272 V CB -0.574 30.463 31.823 -1.310 0.000 1.169 272 V HN 0.152 nan 8.190 nan 0.000 0.512 273 Y N 1.756 121.791 120.300 -0.443 0.000 2.089 273 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 273 Y C 2.336 178.065 175.900 -0.284 0.000 1.139 273 Y CA 1.696 59.691 58.100 -0.174 0.000 1.123 273 Y CB -0.533 37.898 38.460 -0.047 0.000 0.980 273 Y HN 0.116 nan 8.280 nan 0.000 0.493 274 I N 0.934 121.287 120.570 -0.363 0.000 2.226 274 I HA -0.175 3.995 4.170 0.000 0.000 0.245 274 I C -0.419 175.529 176.117 -0.281 0.000 1.100 274 I CA 1.178 62.196 61.300 -0.470 0.000 1.374 274 I CB -2.737 35.033 38.000 -0.382 0.000 1.057 274 I HN 0.172 nan 8.210 nan 0.000 0.413 275 P HA -0.131 nan 4.420 nan 0.000 0.216 275 P C 1.151 178.421 177.300 -0.049 0.000 1.150 275 P CA 1.450 64.490 63.100 -0.099 0.000 0.837 275 P CB 0.046 31.706 31.700 -0.066 0.000 0.786 276 D N -1.068 119.338 120.400 0.009 0.000 2.117 276 D HA -0.118 4.522 4.640 0.000 0.000 0.198 276 D C 1.850 178.160 176.300 0.018 0.000 0.982 276 D CA 0.772 54.845 54.000 0.122 0.000 0.828 276 D CB -0.930 40.093 40.800 0.371 0.000 0.967 276 D HN 0.025 nan 8.370 nan 0.000 0.464 277 L N 0.378 121.456 121.223 -0.242 0.000 2.013 277 L HA -0.177 4.163 4.340 0.000 0.000 0.212 277 L C 1.895 178.641 176.870 -0.208 0.000 1.073 277 L CA 1.517 56.112 54.840 -0.407 0.000 0.753 277 L CB -0.568 41.063 42.059 -0.714 0.000 0.890 277 L HN -0.025 nan 8.230 nan 0.000 0.432 278 L N -1.410 119.708 121.223 -0.175 0.000 2.056 278 L HA -0.101 4.239 4.340 0.000 0.000 0.207 278 L C 2.562 179.398 176.870 -0.057 0.000 1.078 278 L CA 1.274 56.044 54.840 -0.117 0.000 0.749 278 L CB -1.095 40.896 42.059 -0.113 0.000 0.901 278 L HN 0.101 nan 8.230 nan 0.000 0.433 279 V N -1.091 118.807 119.914 -0.027 0.000 2.295 279 V HA -0.262 3.858 4.120 0.000 0.000 0.246 279 V C 2.459 178.572 176.094 0.030 0.000 1.049 279 V CA 1.491 63.795 62.300 0.007 0.000 1.024 279 V CB -0.107 31.733 31.823 0.029 0.000 0.648 279 V HN 0.221 nan 8.190 nan 0.000 0.447 280 V N 0.168 120.102 119.914 0.033 0.000 2.343 280 V HA -0.244 3.876 4.120 0.000 0.000 0.247 280 V C 2.664 178.793 176.094 0.058 0.000 1.051 280 V CA 1.954 64.286 62.300 0.053 0.000 1.036 280 V CB -1.175 30.603 31.823 -0.075 0.000 0.654 280 V HN 0.573 nan 8.190 nan 0.000 0.451 281 A N 0.081 122.880 122.820 -0.036 0.000 1.933 281 A HA -0.111 4.209 4.320 0.000 0.000 0.218 281 A C 2.406 180.032 177.584 0.070 0.000 1.175 281 A CA 2.053 54.085 52.037 -0.008 0.000 0.628 281 A CB -0.726 18.234 19.000 -0.066 0.000 0.814 281 A HN 0.578 nan 8.150 nan 0.000 0.444 282 A N -0.417 122.425 122.820 0.037 0.000 1.969 282 A HA 0.238 4.558 4.320 0.000 0.000 0.218 282 A C 2.362 179.978 177.584 0.054 0.000 1.169 282 A CA 1.791 53.848 52.037 0.034 0.000 0.635 282 A CB -0.715 18.288 19.000 0.006 0.000 0.810 282 A HN 1.020 nan 8.150 nan 0.000 0.445 283 A N -2.233 120.627 122.820 0.067 0.000 2.067 283 A HA 0.173 4.493 4.320 0.000 0.000 0.217 283 A C 1.068 178.662 177.584 0.016 0.000 1.156 283 A CA 0.605 52.646 52.037 0.006 0.000 0.683 283 A CB -0.358 18.620 19.000 -0.036 0.000 0.808 283 A HN 0.530 nan 8.150 nan 0.000 0.455 284 Y N -0.569 119.872 120.300 0.234 0.000 2.781 284 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 284 Y C 1.425 177.539 175.900 0.357 0.000 1.019 284 Y CA -0.410 57.927 58.100 0.395 0.000 1.372 284 Y CB 0.318 38.932 38.460 0.256 0.000 1.260 284 Y HN 0.144 nan 8.280 nan 0.000 0.546 285 K N 0.630 121.213 120.400 0.305 0.000 2.362 285 K HA -0.151 4.169 4.320 0.000 0.000 0.200 285 K C 1.183 177.881 176.600 0.164 0.000 1.046 285 K CA 1.375 57.773 56.287 0.186 0.000 0.952 285 K CB 0.128 32.679 32.500 0.086 0.000 0.753 285 K HN 0.569 nan 8.250 nan 0.000 0.466 286 D N -0.642 119.892 120.400 0.223 0.000 2.263 286 D HA -0.202 4.438 4.640 0.000 0.000 0.208 286 D C 0.996 177.165 176.300 -0.218 0.000 0.971 286 D CA 0.728 54.745 54.000 0.028 0.000 0.867 286 D CB -0.635 40.231 40.800 0.110 0.000 0.929 286 D HN 0.254 nan 8.370 nan 0.000 0.492 287 W N 1.834 123.188 121.300 0.091 0.000 3.077 287 W HA 0.057 4.717 4.660 0.000 0.000 0.245 287 W C 1.891 178.393 176.519 -0.028 0.000 1.316 287 W CA 1.109 58.507 57.345 0.088 0.000 1.537 287 W CB -0.298 29.318 29.460 0.259 0.000 1.131 287 W HN 0.067 nan 8.180 nan 0.000 0.695 288 T N -3.083 111.480 114.554 0.016 0.000 3.113 288 T HA -0.114 4.236 4.350 0.000 0.000 0.263 288 T C 1.427 176.037 174.700 -0.150 0.000 1.143 288 T CA 0.757 62.837 62.100 -0.032 0.000 1.090 288 T CB 0.040 68.891 68.868 -0.027 0.000 0.922 288 T HN 0.104 nan 8.240 nan 0.000 0.521 289 Q N -0.028 119.501 119.800 -0.452 0.000 2.319 289 Q HA 0.222 4.562 4.340 0.000 0.000 0.209 289 Q C -0.712 174.964 176.000 -0.539 0.000 0.884 289 Q CA 0.275 55.742 55.803 -0.560 0.000 0.938 289 Q CB 0.410 28.676 28.738 -0.787 0.000 1.098 289 Q HN 0.654 nan 8.270 nan 0.000 0.517 290 Y N -0.647 119.603 120.300 -0.084 0.000 2.524 290 Y HA 0.544 5.094 4.550 0.000 0.000 0.344 290 Y C 1.165 177.127 175.900 0.103 0.000 1.012 290 Y CA -1.285 56.774 58.100 -0.068 0.000 1.068 290 Y CB 1.152 39.425 38.460 -0.311 0.000 1.249 290 Y HN 0.121 nan 8.280 nan 0.000 0.468 291 G N 0.407 109.389 108.800 0.304 0.000 2.246 291 G HA2 -0.121 3.839 3.960 0.000 0.000 0.273 291 G HA3 -0.121 3.839 3.960 0.000 0.000 0.273 291 G C 0.395 175.449 174.900 0.257 0.000 1.055 291 G CA 0.056 45.330 45.100 0.290 0.000 0.851 291 G HN 1.167 nan 8.290 nan 0.000 0.500 292 G N -0.750 108.191 108.800 0.234 0.000 2.572 292 G HA2 0.776 4.736 3.960 0.000 0.000 0.261 292 G HA3 0.776 4.736 3.960 0.000 0.000 0.261 292 G C 0.365 175.412 174.900 0.246 0.000 1.197 292 G CA 0.839 46.096 45.100 0.261 0.000 0.870 292 G HN 1.504 nan 8.290 nan 0.000 0.548 293 T N -2.242 112.472 114.554 0.266 0.000 2.865 293 T HA 0.499 4.849 4.350 0.000 0.000 0.294 293 T C -0.228 174.500 174.700 0.047 0.000 1.119 293 T CA -0.737 61.439 62.100 0.127 0.000 1.007 293 T CB 2.429 71.340 68.868 0.072 0.000 1.225 293 T HN 0.241 nan 8.240 nan 0.000 0.515 294 D N 0.279 120.616 120.400 -0.105 0.000 2.338 294 D HA 0.168 4.808 4.640 0.000 0.000 0.224 294 D C -0.015 176.170 176.300 -0.192 0.000 0.967 294 D CA 0.649 54.601 54.000 -0.081 0.000 0.896 294 D CB 0.217 40.997 40.800 -0.033 0.000 1.028 294 D HN 0.495 nan 8.370 nan 0.000 0.493 295 N N 0.123 118.531 118.700 -0.486 0.000 2.240 295 N HA 0.397 5.137 4.740 0.000 0.000 0.302 295 N C -1.124 173.845 175.510 -0.902 0.000 1.106 295 N CA -0.376 52.397 53.050 -0.462 0.000 0.778 295 N CB 1.990 40.378 38.487 -0.166 0.000 1.431 295 N HN -0.128 nan 8.380 nan 0.000 0.479 296 F N 0.627 120.461 119.950 -0.194 0.000 2.569 296 F HA 0.591 5.118 4.527 0.000 0.000 0.312 296 F C -0.069 175.518 175.800 -0.356 0.000 1.109 296 F CA -0.835 57.056 58.000 -0.182 0.000 0.919 296 F CB 2.156 41.143 39.000 -0.021 0.000 1.211 296 F HN 0.211 nan 8.300 nan 0.000 0.446 297 I N 1.456 121.871 120.570 -0.259 0.000 2.619 297 I HA 0.678 4.849 4.170 0.000 0.000 0.292 297 I C -1.196 174.638 176.117 -0.472 0.000 1.100 297 I CA 0.017 61.032 61.300 -0.475 0.000 1.043 297 I CB 2.223 39.759 38.000 -0.773 0.000 1.239 297 I HN 0.646 nan 8.210 nan 0.000 0.420 298 T N 5.634 119.929 114.554 -0.432 0.000 2.932 298 T HA 0.479 4.829 4.350 0.000 0.000 0.318 298 T C -0.085 174.453 174.700 -0.271 0.000 1.265 298 T CA -0.310 61.554 62.100 -0.393 0.000 1.036 298 T CB 0.970 69.710 68.868 -0.213 0.000 1.209 298 T HN 0.472 nan 8.240 nan 0.000 0.484 299 F N 1.863 121.572 119.950 -0.402 0.000 2.721 299 F HA 0.391 4.918 4.527 0.000 0.000 0.301 299 F C 1.695 177.354 175.800 -0.236 0.000 1.096 299 F CA -0.132 57.591 58.000 -0.461 0.000 1.308 299 F CB 0.635 39.406 39.000 -0.383 0.000 1.086 299 F HN 0.930 nan 8.300 nan 0.000 0.587 300 G N 1.936 110.770 108.800 0.056 0.000 2.755 300 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 300 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 300 G C -1.279 173.692 174.900 0.119 0.000 1.427 300 G CA -0.688 44.480 45.100 0.114 0.000 0.873 300 G HN 0.238 nan 8.290 nan 0.000 0.580 301 E N -0.949 119.358 120.200 0.178 0.000 2.407 301 E HA 0.692 5.042 4.350 0.000 0.000 0.279 301 E C -0.235 176.402 176.600 0.061 0.000 1.012 301 E CA -0.574 55.802 56.400 -0.040 0.000 0.800 301 E CB 0.702 30.243 29.700 -0.264 0.000 1.276 301 E HN 1.629 nan 8.360 nan 0.000 0.452 302 F N 0.454 120.528 119.950 0.206 0.000 2.561 302 F HA -0.137 4.390 4.527 0.000 0.000 0.427 302 F C -2.109 173.782 175.800 0.152 0.000 1.139 302 F CA 0.152 58.267 58.000 0.192 0.000 1.360 302 F CB -1.034 38.128 39.000 0.270 0.000 1.972 302 F HN 0.217 nan 8.300 nan 0.000 0.767 303 P HA 0.097 nan 4.420 nan 0.000 0.275 303 P C 0.320 177.669 177.300 0.082 0.000 1.228 303 P CA -0.259 62.911 63.100 0.116 0.000 0.786 303 P CB 1.400 33.130 31.700 0.051 0.000 0.927 304 K N 0.513 120.957 120.400 0.073 0.000 2.211 304 K HA 0.040 4.360 4.320 0.000 0.000 0.201 304 K C 0.284 176.894 176.600 0.017 0.000 1.052 304 K CA 1.064 57.364 56.287 0.022 0.000 0.973 304 K CB 0.061 32.594 32.500 0.056 0.000 0.766 304 K HN 0.516 nan 8.250 nan 0.000 0.466 305 D N 0.871 121.306 120.400 0.059 0.000 2.549 305 D HA 0.079 4.719 4.640 0.000 0.000 0.251 305 D C 0.472 176.837 176.300 0.108 0.000 1.153 305 D CA -0.079 53.982 54.000 0.101 0.000 0.861 305 D CB 1.269 42.141 40.800 0.120 0.000 1.207 305 D HN -0.180 nan 8.370 nan 0.000 0.543 306 E N 2.499 122.770 120.200 0.118 0.000 2.333 306 E HA -0.165 4.185 4.350 0.000 0.000 0.198 306 E C 0.359 176.894 176.600 -0.108 0.000 1.007 306 E CA 0.880 57.278 56.400 -0.002 0.000 0.845 306 E CB 0.143 29.813 29.700 -0.051 0.000 0.766 306 E HN 0.621 nan 8.360 nan 0.000 0.507 307 Y N -0.267 120.035 120.300 0.004 0.000 2.507 307 Y HA 0.170 4.720 4.550 0.000 0.000 0.254 307 Y C 0.136 176.064 175.900 0.047 0.000 1.171 307 Y CA -0.412 57.700 58.100 0.019 0.000 1.238 307 Y CB 0.798 39.284 38.460 0.043 0.000 1.148 307 Y HN -0.194 nan 8.280 nan 0.000 0.525 308 D N -0.118 120.367 120.400 0.142 0.000 2.402 308 D HA 0.235 4.875 4.640 0.000 0.000 0.252 308 D C 0.528 176.865 176.300 0.063 0.000 1.294 308 D CA -0.152 53.908 54.000 0.101 0.000 0.948 308 D CB 0.864 41.727 40.800 0.106 0.000 1.202 308 D HN 0.089 nan 8.370 nan 0.000 0.561 309 L N 2.675 123.919 121.223 0.035 0.000 2.187 309 L HA -0.100 4.240 4.340 0.000 0.000 0.213 309 L C 1.365 178.259 176.870 0.039 0.000 1.100 309 L CA 0.936 55.785 54.840 0.016 0.000 0.765 309 L CB -0.297 41.738 42.059 -0.040 0.000 0.904 309 L HN 0.375 nan 8.230 nan 0.000 0.437 310 N N -0.809 117.918 118.700 0.045 0.000 2.461 310 N HA -0.090 4.650 4.740 0.000 0.000 0.188 310 N C 1.666 177.207 175.510 0.051 0.000 1.134 310 N CA 0.624 53.702 53.050 0.047 0.000 0.878 310 N CB 0.178 38.690 38.487 0.042 0.000 0.972 310 N HN 0.255 nan 8.380 nan 0.000 0.456 311 S N -0.172 115.565 115.700 0.062 0.000 2.593 311 S HA 0.139 4.609 4.470 0.000 0.000 0.217 311 S C 0.686 175.343 174.600 0.094 0.000 0.966 311 S CA -0.353 57.890 58.200 0.071 0.000 0.914 311 S CB 0.226 63.471 63.200 0.075 0.000 0.776 311 S HN 0.112 nan 8.310 nan 0.000 0.523 312 R N 0.063 120.623 120.500 0.099 0.000 2.531 312 R HA 0.332 4.672 4.340 0.000 0.000 0.273 312 R C 0.731 177.122 176.300 0.153 0.000 1.070 312 R CA -0.312 55.878 56.100 0.150 0.000 1.112 312 R CB 0.241 30.623 30.300 0.137 0.000 1.049 312 R HN 0.290 nan 8.270 nan 0.000 0.508 313 F N 1.762 121.714 119.950 0.003 0.000 2.126 313 F HA -0.067 4.460 4.527 0.000 0.000 0.299 313 F C -0.024 175.658 175.800 -0.196 0.000 1.096 313 F CA 1.245 59.092 58.000 -0.256 0.000 1.255 313 F CB 0.193 38.782 39.000 -0.685 0.000 0.997 313 F HN 0.256 nan 8.300 nan 0.000 0.479 314 F N 1.549 121.566 119.950 0.110 0.000 2.421 314 F HA 0.430 4.957 4.527 0.000 0.000 0.337 314 F C 0.161 175.973 175.800 0.019 0.000 1.105 314 F CA -1.102 56.888 58.000 -0.017 0.000 1.049 314 F CB 0.990 39.985 39.000 -0.008 0.000 1.139 314 F HN -0.362 nan 8.300 nan 0.000 0.479 315 K N 4.297 124.805 120.400 0.181 0.000 2.098 315 K HA 0.429 4.749 4.320 0.000 0.000 0.258 315 K C -2.464 174.175 176.600 0.064 0.000 0.973 315 K CA -1.793 54.553 56.287 0.098 0.000 0.898 315 K CB 1.108 33.647 32.500 0.065 0.000 1.057 315 K HN 0.277 nan 8.250 nan 0.000 0.447 316 P HA 0.166 nan 4.420 nan 0.000 0.272 316 P C -0.394 176.907 177.300 0.002 0.000 1.240 316 P CA -0.203 62.891 63.100 -0.011 0.000 0.791 316 P CB 0.937 32.629 31.700 -0.013 0.000 0.978 317 G N -1.287 107.487 108.800 -0.043 0.000 2.368 317 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 317 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 317 G C -2.143 172.671 174.900 -0.144 0.000 1.467 317 G CA -0.443 44.636 45.100 -0.036 0.000 0.804 317 G HN 0.386 nan 8.290 nan 0.000 0.535 318 V N -0.217 119.590 119.914 -0.178 0.000 2.638 318 V HA 0.744 4.864 4.120 0.000 0.000 0.306 318 V C -0.532 175.321 176.094 -0.403 0.000 1.052 318 V CA -0.697 61.370 62.300 -0.388 0.000 0.885 318 V CB 1.813 33.333 31.823 -0.505 0.000 0.999 318 V HN 0.767 nan 8.190 nan 0.000 0.424 319 V N 4.816 124.425 119.914 -0.509 0.000 2.638 319 V HA 0.578 4.698 4.120 0.000 0.000 0.306 319 V C -1.077 174.704 176.094 -0.521 0.000 1.052 319 V CA -0.547 61.458 62.300 -0.491 0.000 0.885 319 V CB 1.885 33.283 31.823 -0.710 0.000 0.999 319 V HN 0.681 nan 8.190 nan 0.000 0.424 320 F N 4.321 124.214 119.950 -0.095 0.000 2.443 320 F HA 0.622 5.150 4.527 0.000 0.000 0.335 320 F C 0.749 176.512 175.800 -0.062 0.000 1.104 320 F CA -1.092 56.879 58.000 -0.049 0.000 1.013 320 F CB 1.556 40.553 39.000 -0.004 0.000 1.136 320 F HN 0.376 nan 8.300 nan 0.000 0.470 321 K N 2.677 123.156 120.400 0.132 0.000 3.077 321 K HA -0.288 4.032 4.320 0.000 0.000 0.264 321 K C 0.307 176.915 176.600 0.012 0.000 1.008 321 K CA 0.768 57.091 56.287 0.059 0.000 0.740 321 K CB -1.576 30.960 32.500 0.059 0.000 1.273 321 K HN 0.880 nan 8.250 nan 0.000 0.477 322 R N -1.670 118.844 120.500 0.022 0.000 3.863 322 R HA -0.213 4.127 4.340 0.000 0.000 0.313 322 R C -0.231 176.078 176.300 0.015 0.000 1.202 322 R CA 1.214 57.335 56.100 0.036 0.000 0.852 322 R CB -1.448 28.722 30.300 -0.217 0.000 1.292 322 R HN 0.393 nan 8.270 nan 0.000 0.519 323 D N 0.171 120.512 120.400 -0.099 0.000 2.517 323 D HA 0.112 4.752 4.640 0.000 0.000 0.220 323 D C 0.340 176.584 176.300 -0.094 0.000 1.158 323 D CA -0.254 53.733 54.000 -0.022 0.000 0.992 323 D CB -0.175 40.637 40.800 0.021 0.000 1.058 323 D HN 0.148 nan 8.370 nan 0.000 0.516 324 F N 1.223 121.222 119.950 0.081 0.000 2.780 324 F HA 0.101 4.628 4.527 0.000 0.000 0.299 324 F C 2.043 177.882 175.800 0.064 0.000 1.146 324 F CA 0.338 58.378 58.000 0.067 0.000 1.428 324 F CB 0.283 39.319 39.000 0.059 0.000 1.115 324 F HN 0.134 nan 8.300 nan 0.000 0.583 325 K N -0.224 120.286 120.400 0.183 0.000 2.366 325 K HA 0.032 4.353 4.320 0.000 0.000 0.198 325 K C 0.094 176.748 176.600 0.090 0.000 1.044 325 K CA 0.576 56.940 56.287 0.128 0.000 0.973 325 K CB 0.009 32.572 32.500 0.106 0.000 0.767 325 K HN 0.018 nan 8.250 nan 0.000 0.475 326 N N 1.133 119.875 118.700 0.070 0.000 2.818 326 N HA 0.170 4.910 4.740 0.000 0.000 0.301 326 N C -0.897 174.641 175.510 0.045 0.000 1.821 326 N CA -0.173 52.915 53.050 0.062 0.000 0.930 326 N CB 0.670 39.198 38.487 0.069 0.000 1.263 326 N HN 0.050 nan 8.380 nan 0.000 0.487 327 I N 1.236 121.830 120.570 0.040 0.000 2.683 327 I HA -0.050 4.120 4.170 0.000 0.000 0.286 327 I C 0.708 176.852 176.117 0.045 0.000 1.175 327 I CA 0.352 61.660 61.300 0.014 0.000 1.429 327 I CB 0.397 38.423 38.000 0.044 0.000 1.371 327 I HN -0.174 nan 8.210 nan 0.000 0.569 328 K N 7.580 128.005 120.400 0.042 0.000 2.110 328 K HA 0.487 4.807 4.320 0.000 0.000 0.263 328 K C -2.374 174.281 176.600 0.092 0.000 0.975 328 K CA -1.977 54.374 56.287 0.106 0.000 0.895 328 K CB 0.707 33.337 32.500 0.216 0.000 1.060 328 K HN 0.208 nan 8.250 nan 0.000 0.448 329 P HA 0.063 nan 4.420 nan 0.000 0.271 329 P C -0.449 176.957 177.300 0.176 0.000 1.218 329 P CA -0.343 62.827 63.100 0.117 0.000 0.780 329 P CB 0.240 31.997 31.700 0.094 0.000 0.901 330 F N 2.766 122.718 119.950 0.003 0.000 2.438 330 F HA 0.220 4.747 4.527 0.000 0.000 0.360 330 F C 0.019 175.870 175.800 0.086 0.000 1.118 330 F CA -0.684 57.317 58.000 0.003 0.000 1.164 330 F CB -0.147 38.784 39.000 -0.115 0.000 1.131 330 F HN 0.108 nan 8.300 nan 0.000 0.527 331 D N 6.260 126.529 120.400 -0.218 0.000 2.412 331 D HA 0.112 4.752 4.640 0.000 0.000 0.224 331 D C 0.831 176.864 176.300 -0.444 0.000 1.093 331 D CA -0.432 53.400 54.000 -0.279 0.000 0.850 331 D CB 1.042 41.839 40.800 -0.006 0.000 1.046 331 D HN 0.746 nan 8.370 nan 0.000 0.507 332 K N 2.982 122.986 120.400 -0.661 0.000 2.442 332 K HA -0.080 4.240 4.320 0.000 0.000 0.198 332 K C 1.001 177.735 176.600 0.223 0.000 1.042 332 K CA 0.689 56.839 56.287 -0.229 0.000 0.958 332 K CB 0.022 32.560 32.500 0.063 0.000 0.766 332 K HN 0.280 nan 8.250 nan 0.000 0.474 333 M N 0.877 120.517 119.600 0.066 0.000 2.595 333 M HA 0.052 4.532 4.480 0.000 0.000 0.248 333 M C 0.981 177.302 176.300 0.035 0.000 1.119 333 M CA 0.925 56.220 55.300 -0.010 0.000 1.079 333 M CB -0.033 32.515 32.600 -0.087 0.000 1.472 333 M HN 0.170 nan 8.290 nan 0.000 0.501 334 Q N 0.233 120.041 119.800 0.013 0.000 2.280 334 Q HA 0.327 4.667 4.340 0.000 0.000 0.201 334 Q C 0.192 176.173 176.000 -0.031 0.000 0.890 334 Q CA 0.116 55.831 55.803 -0.147 0.000 0.947 334 Q CB 0.527 28.936 28.738 -0.548 0.000 1.081 334 Q HN 0.475 nan 8.270 nan 0.000 0.502 335 I N 1.745 122.460 120.570 0.241 0.000 2.371 335 I HA 0.112 4.282 4.170 0.000 0.000 0.290 335 I C 0.228 176.383 176.117 0.064 0.000 1.028 335 I CA 0.152 61.636 61.300 0.306 0.000 1.345 335 I CB 0.734 38.969 38.000 0.392 0.000 1.407 335 I HN -0.145 nan 8.210 nan 0.000 0.501 336 E N 5.806 126.024 120.200 0.029 0.000 2.293 336 E HA 0.405 4.756 4.350 0.000 0.000 0.270 336 E C -1.242 175.277 176.600 -0.135 0.000 0.879 336 E CA -0.853 55.489 56.400 -0.098 0.000 0.756 336 E CB 2.453 32.095 29.700 -0.096 0.000 1.208 336 E HN 0.496 nan 8.360 nan 0.000 0.428 337 E N 1.970 122.031 120.200 -0.231 0.000 2.133 337 E HA 0.229 4.579 4.350 0.000 0.000 0.274 337 E C -0.712 175.766 176.600 -0.204 0.000 0.930 337 E CA -0.444 55.835 56.400 -0.202 0.000 0.770 337 E CB 1.110 30.662 29.700 -0.248 0.000 1.104 337 E HN 0.339 nan 8.360 nan 0.000 0.403 338 H N 1.292 120.282 119.070 -0.134 0.000 2.562 338 H HA 0.115 4.671 4.556 0.000 0.000 0.352 338 H C 0.881 176.154 175.328 -0.092 0.000 1.125 338 H CA -0.120 55.872 56.048 -0.094 0.000 1.379 338 H CB 1.780 31.507 29.762 -0.058 0.000 1.464 338 H HN 0.383 nan 8.280 nan 0.000 0.563 339 V N 0.907 120.828 119.914 0.012 0.000 3.398 339 V HA 0.112 4.232 4.120 0.000 0.000 0.298 339 V C 1.979 178.052 176.094 -0.035 0.000 1.496 339 V CA -0.169 62.142 62.300 0.018 0.000 1.044 339 V CB 0.345 32.194 31.823 0.043 0.000 0.880 339 V HN 0.451 nan 8.190 nan 0.000 0.443 340 R N 1.253 121.709 120.500 -0.072 0.000 2.139 340 R HA -0.130 4.210 4.340 0.000 0.000 0.243 340 R C 1.725 177.783 176.300 -0.402 0.000 1.145 340 R CA 2.217 58.176 56.100 -0.235 0.000 0.976 340 R CB -0.680 29.436 30.300 -0.307 0.000 0.866 340 R HN 0.716 nan 8.270 nan 0.000 0.449 341 H N -1.071 117.922 119.070 -0.128 0.000 2.528 341 H HA 0.401 4.957 4.556 0.000 0.000 0.282 341 H C -0.297 174.695 175.328 -0.559 0.000 1.097 341 H CA -0.049 55.836 56.048 -0.272 0.000 1.121 341 H CB 0.536 30.171 29.762 -0.212 0.000 1.590 341 H HN 0.058 nan 8.280 nan 0.000 0.553 342 S N -0.287 115.212 115.700 -0.336 0.000 2.664 342 S HA 0.171 4.641 4.470 0.000 0.000 0.304 342 S C -0.076 174.262 174.600 -0.437 0.000 1.099 342 S CA -0.787 57.152 58.200 -0.434 0.000 1.003 342 S CB 1.561 64.749 63.200 -0.020 0.000 1.092 342 S HN 0.314 nan 8.310 nan 0.000 0.525 343 W N 2.655 123.597 121.300 -0.596 0.000 1.564 343 W HA 0.355 5.015 4.660 0.000 0.000 0.448 343 W C -0.937 175.051 176.519 -0.885 0.000 0.601 343 W CA -0.648 56.194 57.345 -0.839 0.000 2.326 343 W CB -1.445 27.142 29.460 -1.453 0.000 1.355 343 W HN 0.545 nan 8.180 nan 0.000 0.382 344 Y N -0.701 119.601 120.300 0.004 0.000 2.605 344 Y HA 0.235 4.785 4.550 0.000 0.000 0.343 344 Y C 0.723 176.621 175.900 -0.002 0.000 1.036 344 Y CA -1.467 56.646 58.100 0.022 0.000 1.065 344 Y CB 1.208 39.677 38.460 0.015 0.000 1.288 344 Y HN -0.083 nan 8.280 nan 0.000 0.481 345 E N 1.294 121.595 120.200 0.168 0.000 2.415 345 E HA 0.322 4.672 4.350 0.000 0.000 0.263 345 E C 0.525 177.156 176.600 0.052 0.000 0.995 345 E CA 0.949 57.398 56.400 0.081 0.000 0.915 345 E CB 0.347 30.090 29.700 0.072 0.000 0.951 345 E HN 0.866 nan 8.360 nan 0.000 0.449 346 G N 2.441 111.252 108.800 0.018 0.000 2.593 346 G HA2 -0.168 3.792 3.960 0.000 0.000 0.237 346 G HA3 -0.168 3.792 3.960 0.000 0.000 0.237 346 G C 0.222 175.110 174.900 -0.021 0.000 1.312 346 G CA -0.112 44.986 45.100 -0.004 0.000 0.896 346 G HN 0.801 nan 8.290 nan 0.000 0.574 347 A N -0.812 121.987 122.820 -0.034 0.000 2.704 347 A HA 0.624 4.944 4.320 0.000 0.000 0.260 347 A C 0.388 177.938 177.584 -0.056 0.000 1.144 347 A CA 1.266 53.273 52.037 -0.049 0.000 0.985 347 A CB 0.295 19.263 19.000 -0.052 0.000 1.256 347 A HN 0.840 nan 8.150 nan 0.000 0.598 348 E N 1.316 121.476 120.200 -0.067 0.000 2.194 348 E HA 0.568 4.918 4.350 0.000 0.000 0.284 348 E C 0.276 176.770 176.600 -0.176 0.000 1.035 348 E CA -0.295 56.044 56.400 -0.101 0.000 0.836 348 E CB 0.976 30.632 29.700 -0.074 0.000 1.070 348 E HN 0.445 nan 8.360 nan 0.000 0.401 349 A N 5.127 127.762 122.820 -0.308 0.000 2.386 349 A HA 0.386 4.706 4.320 0.000 0.000 0.248 349 A C -0.273 177.144 177.584 -0.278 0.000 1.082 349 A CA -0.271 51.479 52.037 -0.478 0.000 0.789 349 A CB 0.536 18.897 19.000 -1.065 0.000 1.025 349 A HN 0.600 nan 8.150 nan 0.000 0.490 350 R N 0.808 121.160 120.500 -0.248 0.000 2.621 350 R HA 0.250 4.590 4.340 0.000 0.000 0.284 350 R C -0.645 175.545 176.300 -0.184 0.000 0.998 350 R CA -0.665 55.336 56.100 -0.165 0.000 0.895 350 R CB 1.207 31.422 30.300 -0.143 0.000 1.195 350 R HN 0.968 nan 8.270 nan 0.000 0.450 351 H N 4.800 123.753 119.070 -0.195 0.000 2.928 351 H HA 0.036 4.592 4.556 0.000 0.000 0.338 351 H C -1.375 173.741 175.328 -0.353 0.000 1.047 351 H CA -0.826 55.064 56.048 -0.264 0.000 1.435 351 H CB 1.304 30.960 29.762 -0.177 0.000 1.428 351 H HN 0.168 nan 8.280 nan 0.000 0.590 352 P HA -0.156 nan 4.420 nan 0.000 0.221 352 P C 1.237 178.273 177.300 -0.441 0.000 1.145 352 P CA 0.986 63.533 63.100 -0.921 0.000 0.795 352 P CB -0.034 30.620 31.700 -1.742 0.000 0.775 353 W N 0.626 121.775 121.300 -0.252 0.000 2.825 353 W HA 0.057 4.717 4.660 0.000 0.000 0.243 353 W C 1.010 177.533 176.519 0.007 0.000 1.293 353 W CA 0.856 58.219 57.345 0.030 0.000 1.403 353 W CB -0.508 29.069 29.460 0.195 0.000 1.134 353 W HN 0.101 nan 8.180 nan 0.000 0.666 354 K N -1.022 119.477 120.400 0.165 0.000 2.676 354 K HA 0.268 4.588 4.320 0.000 0.000 0.205 354 K C 0.834 177.431 176.600 -0.006 0.000 1.084 354 K CA -0.215 56.117 56.287 0.074 0.000 1.057 354 K CB 0.778 33.319 32.500 0.069 0.000 0.791 354 K HN -0.167 nan 8.250 nan 0.000 0.484 355 G N 1.072 109.845 108.800 -0.044 0.000 2.594 355 G HA2 0.108 4.068 3.960 0.000 0.000 0.243 355 G HA3 0.108 4.068 3.960 0.000 0.000 0.243 355 G C -0.523 174.348 174.900 -0.048 0.000 1.229 355 G CA -0.070 44.975 45.100 -0.092 0.000 0.843 355 G HN 0.168 nan 8.290 nan 0.000 0.578 356 Q N -0.626 119.131 119.800 -0.073 0.000 2.331 356 Q HA 0.463 4.803 4.340 0.000 0.000 0.272 356 Q C -1.296 174.657 176.000 -0.078 0.000 1.062 356 Q CA -0.585 55.191 55.803 -0.045 0.000 0.806 356 Q CB 2.617 31.333 28.738 -0.038 0.000 1.312 356 Q HN 0.441 nan 8.270 nan 0.000 0.431 357 T N 2.738 117.291 114.554 -0.001 0.000 3.068 357 T HA 0.270 4.620 4.350 0.000 0.000 0.364 357 T C -0.796 174.016 174.700 0.186 0.000 1.161 357 T CA -0.517 61.605 62.100 0.037 0.000 1.155 357 T CB 0.362 69.298 68.868 0.114 0.000 1.060 357 T HN 0.418 nan 8.240 nan 0.000 0.513 358 Q N 3.091 123.038 119.800 0.244 0.000 2.700 358 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 358 Q C -2.705 173.483 176.000 0.314 0.000 1.033 358 Q CA -2.164 53.777 55.803 0.229 0.000 0.804 358 Q CB 1.557 30.380 28.738 0.140 0.000 1.164 358 Q HN 0.310 nan 8.270 nan 0.000 0.500 359 P HA 0.050 nan 4.420 nan 0.000 0.268 359 P C -0.512 176.820 177.300 0.053 0.000 1.205 359 P CA -0.182 62.934 63.100 0.027 0.000 0.771 359 P CB 0.715 32.260 31.700 -0.258 0.000 0.858 360 K N 3.117 123.521 120.400 0.006 0.000 2.729 360 K HA 0.253 4.573 4.320 0.000 0.000 0.269 360 K C -2.137 174.430 176.600 -0.055 0.000 1.065 360 K CA -0.812 55.483 56.287 0.013 0.000 1.000 360 K CB -0.132 32.380 32.500 0.020 0.000 1.283 360 K HN 0.287 nan 8.250 nan 0.000 0.491 361 Y N 2.639 122.795 120.300 -0.241 0.000 2.335 361 Y HA 0.306 4.856 4.550 0.000 0.000 0.331 361 Y C 1.015 176.652 175.900 -0.439 0.000 1.094 361 Y CA 0.490 58.231 58.100 -0.597 0.000 1.253 361 Y CB 1.374 39.535 38.460 -0.499 0.000 1.203 361 Y HN 0.673 nan 8.280 nan 0.000 0.508 362 T N 0.657 114.608 114.554 -1.005 0.000 3.091 362 T HA 0.257 4.607 4.350 0.000 0.000 0.277 362 T C -0.262 174.014 174.700 -0.706 0.000 0.996 362 T CA 0.105 61.870 62.100 -0.559 0.000 0.897 362 T CB -0.238 68.546 68.868 -0.141 0.000 1.109 362 T HN 0.723 nan 8.240 nan 0.000 0.534 363 D N 0.365 119.811 120.400 -1.590 0.000 10.640 363 D HA -0.168 4.472 4.640 0.000 0.000 0.360 363 D C -0.535 175.642 176.300 -0.205 0.000 3.073 363 D CA 0.175 53.591 54.000 -0.974 0.000 2.519 363 D CB -0.493 40.073 40.800 -0.390 0.000 1.179 363 D HN 0.413 nan 8.370 nan 0.000 0.978 364 L N 3.132 124.361 121.223 0.011 0.000 2.530 364 L HA 0.056 4.396 4.340 0.000 0.000 0.273 364 L C 1.208 178.101 176.870 0.037 0.000 1.141 364 L CA 0.163 55.062 54.840 0.099 0.000 0.905 364 L CB -0.097 42.022 42.059 0.100 0.000 1.202 364 L HN 0.464 nan 8.230 nan 0.000 0.473 365 H N 0.244 119.365 119.070 0.085 0.000 3.080 365 H HA -0.136 4.421 4.556 0.000 0.000 0.254 365 H C 0.907 176.247 175.328 0.020 0.000 1.179 365 H CA 0.568 56.623 56.048 0.012 0.000 1.144 365 H CB -1.390 28.302 29.762 -0.118 0.000 1.261 365 H HN 0.814 nan 8.280 nan 0.000 0.333 366 G N 1.099 109.951 108.800 0.088 0.000 2.334 366 G HA2 0.255 4.215 3.960 0.000 0.000 0.261 366 G HA3 0.255 4.215 3.960 0.000 0.000 0.261 366 G C 0.396 175.319 174.900 0.039 0.000 1.257 366 G CA 0.756 45.873 45.100 0.028 0.000 0.935 366 G HN 0.411 nan 8.290 nan 0.000 0.480 367 D N 1.629 122.049 120.400 0.033 0.000 2.837 367 D HA -0.217 4.423 4.640 0.000 0.000 0.230 367 D C 0.788 177.123 176.300 0.058 0.000 1.152 367 D CA 1.608 55.624 54.000 0.027 0.000 0.736 367 D CB -0.909 39.890 40.800 -0.001 0.000 1.084 367 D HN 0.707 nan 8.370 nan 0.000 0.429 368 D N -1.395 119.078 120.400 0.122 0.000 2.981 368 D HA -0.240 4.400 4.640 0.000 0.000 0.223 368 D C -0.543 175.922 176.300 0.274 0.000 1.151 368 D CA 1.085 55.231 54.000 0.243 0.000 0.827 368 D CB -0.774 40.186 40.800 0.267 0.000 1.101 368 D HN 0.679 nan 8.370 nan 0.000 0.426 369 R N -0.143 120.401 120.500 0.073 0.000 2.514 369 R HA 0.543 4.883 4.340 0.000 0.000 0.301 369 R C 0.349 176.384 176.300 -0.443 0.000 0.962 369 R CA -0.645 55.313 56.100 -0.237 0.000 0.882 369 R CB 1.096 31.223 30.300 -0.289 0.000 1.143 369 R HN 0.260 nan 8.270 nan 0.000 0.452 370 Y N -1.956 117.761 120.300 -0.973 0.000 2.954 370 Y HA 0.480 5.030 4.550 0.000 0.000 0.267 370 Y C -0.528 174.539 175.900 -1.388 0.000 1.093 370 Y CA -0.691 56.766 58.100 -1.072 0.000 1.257 370 Y CB 0.628 38.615 38.460 -0.789 0.000 1.317 370 Y HN 0.378 nan 8.280 nan 0.000 0.587 371 S N -0.682 113.809 115.700 -2.015 0.000 2.547 371 S HA 0.281 4.751 4.470 0.000 0.000 0.270 371 S C -1.069 173.019 174.600 -0.854 0.000 1.150 371 S CA -0.654 56.848 58.200 -1.164 0.000 0.850 371 S CB 0.379 63.206 63.200 -0.621 0.000 1.118 371 S HN 0.405 nan 8.310 nan 0.000 0.461 372 W N 2.469 123.746 121.300 -0.038 0.000 2.905 372 W HA 0.284 4.944 4.660 0.000 0.000 0.251 372 W C 0.977 177.624 176.519 0.212 0.000 1.305 372 W CA -0.314 57.133 57.345 0.170 0.000 1.465 372 W CB 0.203 29.869 29.460 0.344 0.000 1.122 372 W HN 0.300 nan 8.180 nan 0.000 0.659 373 M N 1.692 121.458 119.600 0.277 0.000 2.228 373 M HA 0.085 4.565 4.480 0.000 0.000 0.351 373 M C 0.549 176.924 176.300 0.124 0.000 1.233 373 M CA 0.512 55.916 55.300 0.174 0.000 1.129 373 M CB 0.652 33.299 32.600 0.079 0.000 1.604 373 M HN -0.187 nan 8.290 nan 0.000 0.457 374 K N 1.564 122.017 120.400 0.089 0.000 2.180 374 K HA 0.433 4.753 4.320 0.000 0.000 0.251 374 K C -0.174 176.391 176.600 -0.058 0.000 1.014 374 K CA -0.371 55.906 56.287 -0.017 0.000 0.913 374 K CB 0.546 32.970 32.500 -0.127 0.000 1.008 374 K HN 0.750 nan 8.250 nan 0.000 0.490 375 A N 2.981 125.768 122.820 -0.054 0.000 2.508 375 A HA 0.360 4.680 4.320 0.000 0.000 0.336 375 A C -2.494 175.033 177.584 -0.095 0.000 1.360 375 A CA -1.773 50.226 52.037 -0.064 0.000 0.841 375 A CB 0.240 19.224 19.000 -0.027 0.000 1.136 375 A HN 0.315 nan 8.150 nan 0.000 0.489 376 P HA 0.339 nan 4.420 nan 0.000 0.276 376 P C -0.528 176.595 177.300 -0.295 0.000 1.230 376 P CA -0.010 62.733 63.100 -0.595 0.000 0.776 376 P CB 0.703 31.462 31.700 -1.569 0.000 0.888 377 R N 2.459 122.954 120.500 -0.008 0.000 2.686 377 R HA 0.395 4.735 4.340 0.000 0.000 0.283 377 R C -1.335 175.271 176.300 0.510 0.000 0.978 377 R CA -0.825 55.456 56.100 0.303 0.000 0.897 377 R CB 1.713 32.122 30.300 0.182 0.000 1.192 377 R HN 0.504 nan 8.270 nan 0.000 0.457 378 Y N 2.917 123.544 120.300 0.544 0.000 2.334 378 Y HA 0.201 4.751 4.550 0.000 0.000 0.336 378 Y C 0.694 176.832 175.900 0.397 0.000 0.960 378 Y CA -0.207 58.194 58.100 0.503 0.000 1.164 378 Y CB 0.844 39.571 38.460 0.446 0.000 1.155 378 Y HN 0.749 nan 8.280 nan 0.000 0.478 379 M N 5.449 124.974 119.600 -0.125 0.000 2.333 379 M HA -0.314 4.166 4.480 0.000 0.000 0.199 379 M C 1.114 177.467 176.300 0.088 0.000 0.376 379 M CA 1.428 56.709 55.300 -0.031 0.000 0.440 379 M CB -1.747 30.852 32.600 -0.002 0.000 1.506 379 M HN 1.153 nan 8.290 nan 0.000 0.889 380 G N -1.132 107.751 108.800 0.139 0.000 2.184 380 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 380 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 380 G C -0.134 174.846 174.900 0.134 0.000 0.975 380 G CA 0.623 45.800 45.100 0.129 0.000 0.642 380 G HN 0.568 nan 8.290 nan 0.000 0.536 381 E N 0.956 121.306 120.200 0.249 0.000 2.202 381 E HA 0.460 4.810 4.350 0.000 0.000 0.272 381 E C -2.537 174.227 176.600 0.274 0.000 0.951 381 E CA -2.064 54.489 56.400 0.256 0.000 0.813 381 E CB 2.151 32.089 29.700 0.396 0.000 1.151 381 E HN 0.196 nan 8.360 nan 0.000 0.398 382 P HA 0.229 nan 4.420 nan 0.000 0.281 382 P C -0.630 176.749 177.300 0.132 0.000 1.252 382 P CA -0.284 62.914 63.100 0.163 0.000 0.778 382 P CB 0.603 32.343 31.700 0.067 0.000 0.895 383 M N 1.546 121.255 119.600 0.182 0.000 2.197 383 M HA 0.347 4.827 4.480 0.000 0.000 0.301 383 M C 0.208 176.476 176.300 -0.053 0.000 0.987 383 M CA -0.992 54.291 55.300 -0.029 0.000 0.921 383 M CB 1.487 33.994 32.600 -0.155 0.000 1.569 383 M HN 0.405 nan 8.290 nan 0.000 0.431 384 E N 1.456 121.548 120.200 -0.181 0.000 2.384 384 E HA 0.292 4.642 4.350 0.000 0.000 0.266 384 E C -0.836 175.731 176.600 -0.055 0.000 1.012 384 E CA 0.315 56.680 56.400 -0.059 0.000 0.901 384 E CB 0.956 30.639 29.700 -0.028 0.000 0.967 384 E HN 0.675 nan 8.360 nan 0.000 0.435 385 T N 2.140 116.687 114.554 -0.012 0.000 2.887 385 T HA 0.746 5.096 4.350 0.000 0.000 0.292 385 T C -0.344 174.364 174.700 0.013 0.000 1.087 385 T CA 0.431 62.467 62.100 -0.107 0.000 1.009 385 T CB 1.381 70.034 68.868 -0.358 0.000 1.203 385 T HN 0.900 nan 8.240 nan 0.000 0.518 386 G N 2.557 111.334 108.800 -0.037 0.000 2.352 386 G HA2 -0.026 3.934 3.960 0.000 0.000 0.324 386 G HA3 -0.026 3.934 3.960 0.000 0.000 0.324 386 G C -2.458 172.445 174.900 0.005 0.000 1.249 386 G CA -0.138 44.970 45.100 0.013 0.000 1.053 386 G HN 0.574 nan 8.290 nan 0.000 0.492 387 P HA -0.020 nan 4.420 nan 0.000 0.216 387 P C 2.239 179.484 177.300 -0.091 0.000 1.153 387 P CA 1.455 64.537 63.100 -0.030 0.000 0.858 387 P CB 0.081 31.741 31.700 -0.067 0.000 0.789 388 L N -0.498 120.691 121.223 -0.057 0.000 2.056 388 L HA -0.050 4.290 4.340 0.000 0.000 0.207 388 L C 2.218 179.012 176.870 -0.127 0.000 1.078 388 L CA 1.930 56.708 54.840 -0.103 0.000 0.749 388 L CB -1.534 40.513 42.059 -0.019 0.000 0.901 388 L HN -0.127 nan 8.230 nan 0.000 0.433 389 A N -1.050 121.789 122.820 0.032 0.000 1.902 389 A HA -0.283 4.037 4.320 0.000 0.000 0.217 389 A C 2.317 179.846 177.584 -0.091 0.000 1.181 389 A CA 1.790 53.853 52.037 0.044 0.000 0.623 389 A CB -0.699 18.384 19.000 0.138 0.000 0.818 389 A HN 0.628 nan 8.150 nan 0.000 0.443 390 Q N -0.383 119.329 119.800 -0.146 0.000 2.084 390 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 390 Q C 1.918 177.734 176.000 -0.306 0.000 0.978 390 Q CA 1.965 57.620 55.803 -0.247 0.000 0.844 390 Q CB -0.202 28.340 28.738 -0.326 0.000 0.898 390 Q HN 0.383 nan 8.270 nan 0.000 0.426 391 V N 0.766 120.505 119.914 -0.290 0.000 2.307 391 V HA -0.257 3.863 4.120 0.000 0.000 0.245 391 V C 2.283 178.233 176.094 -0.239 0.000 1.045 391 V CA 1.545 63.679 62.300 -0.276 0.000 1.024 391 V CB -0.463 31.211 31.823 -0.250 0.000 0.651 391 V HN 0.412 nan 8.190 nan 0.000 0.449 392 L N -0.798 120.227 121.223 -0.330 0.000 2.093 392 L HA -0.141 4.199 4.340 0.000 0.000 0.208 392 L C 2.336 179.061 176.870 -0.242 0.000 1.085 392 L CA 1.557 56.094 54.840 -0.506 0.000 0.755 392 L CB -0.437 41.074 42.059 -0.913 0.000 0.904 392 L HN 0.278 nan 8.230 nan 0.000 0.435 393 I N -0.193 120.365 120.570 -0.021 0.000 2.202 393 I HA -0.239 3.931 4.170 0.000 0.000 0.242 393 I C 2.838 178.995 176.117 0.067 0.000 1.091 393 I CA 1.029 62.407 61.300 0.129 0.000 1.368 393 I CB -0.435 37.617 38.000 0.088 0.000 1.058 393 I HN 0.171 nan 8.210 nan 0.000 0.410 394 A N 0.418 123.233 122.820 -0.008 0.000 1.865 394 A HA -0.319 4.001 4.320 0.000 0.000 0.217 394 A C 2.308 179.925 177.584 0.054 0.000 1.191 394 A CA 1.807 53.855 52.037 0.018 0.000 0.623 394 A CB -1.298 17.648 19.000 -0.090 0.000 0.826 394 A HN 0.510 nan 8.150 nan 0.000 0.444 395 Y N 1.225 121.462 120.300 -0.105 0.000 2.069 395 Y HA -0.292 4.258 4.550 0.000 0.000 0.278 395 Y C 2.787 178.655 175.900 -0.053 0.000 1.175 395 Y CA 2.304 60.344 58.100 -0.100 0.000 1.134 395 Y CB -0.233 38.109 38.460 -0.197 0.000 0.965 395 Y HN 0.321 nan 8.280 nan 0.000 0.498 396 S N -0.312 115.513 115.700 0.208 0.000 2.447 396 S HA -0.184 4.286 4.470 0.000 0.000 0.233 396 S C 1.506 176.177 174.600 0.118 0.000 1.006 396 S CA 1.218 59.535 58.200 0.195 0.000 0.957 396 S CB -0.235 63.134 63.200 0.281 0.000 0.773 396 S HN 0.570 nan 8.310 nan 0.000 0.507 397 Q N -0.012 119.838 119.800 0.082 0.000 2.403 397 Q HA 0.233 4.573 4.340 0.000 0.000 0.203 397 Q C 1.181 177.181 176.000 -0.000 0.000 0.932 397 Q CA 0.305 56.136 55.803 0.047 0.000 0.945 397 Q CB 0.259 29.028 28.738 0.053 0.000 1.045 397 Q HN 0.579 nan 8.270 nan 0.000 0.511 398 G N 1.171 109.946 108.800 -0.040 0.000 2.132 398 G HA2 -0.322 3.638 3.960 0.000 0.000 0.228 398 G HA3 -0.322 3.638 3.960 0.000 0.000 0.228 398 G C -0.344 174.491 174.900 -0.109 0.000 1.000 398 G CA 0.049 45.087 45.100 -0.103 0.000 0.693 398 G HN 0.609 nan 8.290 nan 0.000 0.515 399 H N 1.076 120.038 119.070 -0.180 0.000 3.091 399 H HA 0.339 4.895 4.556 0.000 0.000 0.289 399 H C -0.655 174.552 175.328 -0.202 0.000 0.995 399 H CA -0.510 55.420 56.048 -0.197 0.000 1.461 399 H CB 1.047 30.700 29.762 -0.181 0.000 1.510 399 H HN 0.140 nan 8.280 nan 0.000 0.546 400 P HA -0.148 nan 4.420 nan 0.000 0.219 400 P C 1.060 178.376 177.300 0.026 0.000 1.150 400 P CA 0.990 64.044 63.100 -0.076 0.000 0.814 400 P CB 0.379 32.020 31.700 -0.098 0.000 0.787 401 K N -0.357 120.144 120.400 0.167 0.000 2.062 401 K HA -0.003 4.317 4.320 0.000 0.000 0.205 401 K C 2.096 178.774 176.600 0.130 0.000 1.051 401 K CA 0.887 57.285 56.287 0.186 0.000 0.941 401 K CB -1.368 31.316 32.500 0.306 0.000 0.719 401 K HN 0.068 nan 8.250 nan 0.000 0.440 402 V N 2.186 122.164 119.914 0.107 0.000 2.255 402 V HA -0.270 3.850 4.120 0.000 0.000 0.247 402 V C 2.637 178.735 176.094 0.007 0.000 1.051 402 V CA 2.031 64.326 62.300 -0.008 0.000 1.018 402 V CB -0.475 31.265 31.823 -0.138 0.000 0.641 402 V HN 0.381 nan 8.190 nan 0.000 0.445 403 K N 0.311 120.640 120.400 -0.118 0.000 2.032 403 K HA -0.204 4.116 4.320 0.000 0.000 0.209 403 K C 2.147 178.717 176.600 -0.051 0.000 1.048 403 K CA 1.765 57.872 56.287 -0.300 0.000 0.927 403 K CB -0.381 31.774 32.500 -0.575 0.000 0.712 403 K HN 0.418 nan 8.250 nan 0.000 0.441 404 A N 0.493 123.294 122.820 -0.031 0.000 1.898 404 A HA -0.078 4.242 4.320 0.000 0.000 0.216 404 A C 2.243 179.834 177.584 0.012 0.000 1.181 404 A CA 1.585 53.620 52.037 -0.004 0.000 0.620 404 A CB -0.583 18.418 19.000 0.002 0.000 0.819 404 A HN 0.176 nan 8.150 nan 0.000 0.442 405 V N -0.206 119.718 119.914 0.018 0.000 2.343 405 V HA -0.219 3.901 4.120 0.000 0.000 0.247 405 V C 2.728 178.816 176.094 -0.009 0.000 1.051 405 V CA 2.449 64.748 62.300 -0.001 0.000 1.036 405 V CB -1.380 30.443 31.823 -0.000 0.000 0.654 405 V HN 0.590 nan 8.190 nan 0.000 0.451 406 T N -0.246 114.325 114.554 0.028 0.000 2.708 406 T HA -0.206 4.144 4.350 0.000 0.000 0.266 406 T C 1.679 176.384 174.700 0.008 0.000 1.037 406 T CA 1.792 63.900 62.100 0.014 0.000 1.146 406 T CB -0.421 68.509 68.868 0.104 0.000 0.865 406 T HN 0.457 nan 8.240 nan 0.000 0.435 407 D N 1.266 121.715 120.400 0.081 0.000 2.123 407 D HA -0.031 4.609 4.640 0.000 0.000 0.196 407 D C 2.341 178.637 176.300 -0.005 0.000 0.992 407 D CA 1.274 55.302 54.000 0.047 0.000 0.833 407 D CB -0.519 40.324 40.800 0.072 0.000 0.954 407 D HN 0.407 nan 8.370 nan 0.000 0.455 408 A N 0.465 123.278 122.820 -0.013 0.000 1.902 408 A HA -0.134 4.186 4.320 0.000 0.000 0.217 408 A C 2.538 180.092 177.584 -0.051 0.000 1.181 408 A CA 1.196 53.215 52.037 -0.030 0.000 0.623 408 A CB -0.735 18.246 19.000 -0.032 0.000 0.818 408 A HN 0.150 nan 8.150 nan 0.000 0.443 409 V N -0.272 119.602 119.914 -0.066 0.000 2.295 409 V HA -0.209 3.911 4.120 0.000 0.000 0.246 409 V C 2.510 178.553 176.094 -0.085 0.000 1.049 409 V CA 1.786 64.031 62.300 -0.091 0.000 1.024 409 V CB -0.675 31.077 31.823 -0.118 0.000 0.648 409 V HN 0.475 nan 8.190 nan 0.000 0.447 410 L N 0.306 121.478 121.223 -0.084 0.000 2.046 410 L HA -0.102 4.238 4.340 0.000 0.000 0.208 410 L C 2.598 179.432 176.870 -0.060 0.000 1.077 410 L CA 2.367 57.156 54.840 -0.085 0.000 0.747 410 L CB -1.575 40.424 42.059 -0.100 0.000 0.896 410 L HN 0.320 nan 8.230 nan 0.000 0.432 411 A N -0.868 121.924 122.820 -0.047 0.000 1.898 411 A HA -0.236 4.084 4.320 0.000 0.000 0.216 411 A C 2.356 179.917 177.584 -0.038 0.000 1.181 411 A CA 1.786 53.801 52.037 -0.036 0.000 0.620 411 A CB -0.428 18.555 19.000 -0.027 0.000 0.819 411 A HN 0.308 nan 8.150 nan 0.000 0.442 412 K N 0.087 120.460 120.400 -0.045 0.000 2.147 412 K HA 0.021 4.341 4.320 0.000 0.000 0.205 412 K C 1.507 178.081 176.600 -0.043 0.000 1.049 412 K CA 1.357 57.617 56.287 -0.045 0.000 0.936 412 K CB -0.460 32.006 32.500 -0.056 0.000 0.722 412 K HN 0.470 nan 8.250 nan 0.000 0.446 413 L N -1.044 120.150 121.223 -0.049 0.000 2.446 413 L HA 0.181 4.521 4.340 0.000 0.000 0.219 413 L C 0.966 177.816 176.870 -0.033 0.000 1.116 413 L CA 0.425 55.239 54.840 -0.042 0.000 0.844 413 L CB -0.213 41.815 42.059 -0.052 0.000 0.970 413 L HN 0.539 nan 8.230 nan 0.000 0.457 414 G N 1.290 110.069 108.800 -0.035 0.000 2.198 414 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 414 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 414 G C 0.038 174.920 174.900 -0.030 0.000 1.042 414 G CA 0.352 45.435 45.100 -0.029 0.000 0.791 414 G HN 0.299 nan 8.290 nan 0.000 0.502 415 V N -2.762 117.128 119.914 -0.040 0.000 3.074 415 V HA 1.045 5.165 4.120 0.000 0.000 0.314 415 V C 0.761 176.822 176.094 -0.055 0.000 1.117 415 V CA -0.191 62.083 62.300 -0.044 0.000 1.014 415 V CB 1.872 33.667 31.823 -0.047 0.000 1.057 415 V HN 1.270 nan 8.190 nan 0.000 0.438 416 G N 0.395 109.163 108.800 -0.052 0.000 2.522 416 G HA2 0.605 4.565 3.960 0.000 0.000 0.304 416 G HA3 0.605 4.565 3.960 0.000 0.000 0.304 416 G C -1.740 173.101 174.900 -0.098 0.000 1.210 416 G CA -1.263 43.800 45.100 -0.061 0.000 0.960 416 G HN 0.642 nan 8.290 nan 0.000 0.497 417 P HA -0.108 nan 4.420 nan 0.000 0.217 417 P C 1.144 178.335 177.300 -0.182 0.000 1.148 417 P CA 1.195 64.168 63.100 -0.213 0.000 0.828 417 P CB 0.221 31.803 31.700 -0.197 0.000 0.783 418 E N 0.037 120.225 120.200 -0.020 0.000 2.338 418 E HA -0.038 4.312 4.350 0.000 0.000 0.197 418 E C 2.019 178.661 176.600 0.070 0.000 1.007 418 E CA 1.045 57.536 56.400 0.151 0.000 0.849 418 E CB -1.237 28.561 29.700 0.163 0.000 0.774 418 E HN 0.211 nan 8.360 nan 0.000 0.506 419 A N 0.868 123.660 122.820 -0.048 0.000 2.070 419 A HA -0.080 4.240 4.320 0.000 0.000 0.220 419 A C 1.992 179.503 177.584 -0.122 0.000 1.159 419 A CA 0.782 52.784 52.037 -0.058 0.000 0.656 419 A CB -0.573 18.386 19.000 -0.067 0.000 0.800 419 A HN 0.259 nan 8.150 nan 0.000 0.453 420 L N -1.795 119.252 121.223 -0.294 0.000 2.291 420 L HA -0.032 4.308 4.340 0.000 0.000 0.214 420 L C 0.277 176.902 176.870 -0.407 0.000 1.120 420 L CA 0.238 54.820 54.840 -0.430 0.000 0.799 420 L CB -0.296 41.360 42.059 -0.671 0.000 0.925 420 L HN 0.331 nan 8.230 nan 0.000 0.446 421 F N 0.783 120.717 119.950 -0.026 0.000 2.640 421 F HA 0.193 4.720 4.527 0.000 0.000 0.354 421 F C 0.766 176.614 175.800 0.080 0.000 1.213 421 F CA -0.349 57.691 58.000 0.066 0.000 1.314 421 F CB -0.593 38.469 39.000 0.104 0.000 1.679 421 F HN -0.009 nan 8.300 nan 0.000 0.622 422 S N -2.343 113.458 115.700 0.168 0.000 2.615 422 S HA 0.246 4.716 4.470 0.000 0.000 0.268 422 S C 0.520 175.196 174.600 0.127 0.000 1.146 422 S CA -0.674 57.618 58.200 0.154 0.000 0.818 422 S CB 1.085 64.351 63.200 0.110 0.000 1.111 422 S HN -0.012 nan 8.310 nan 0.000 0.465 423 T N 1.314 115.996 114.554 0.214 0.000 2.684 423 T HA -0.103 4.247 4.350 0.000 0.000 0.267 423 T C 1.775 176.599 174.700 0.206 0.000 1.036 423 T CA 1.918 64.157 62.100 0.232 0.000 1.148 423 T CB -0.689 68.481 68.868 0.503 0.000 0.863 423 T HN 0.548 nan 8.240 nan 0.000 0.436 424 L N 0.492 121.866 121.223 0.251 0.000 2.046 424 L HA -0.025 4.315 4.340 0.000 0.000 0.208 424 L C 2.612 179.499 176.870 0.028 0.000 1.077 424 L CA 1.781 56.706 54.840 0.142 0.000 0.747 424 L CB -0.842 41.320 42.059 0.172 0.000 0.896 424 L HN 0.355 nan 8.230 nan 0.000 0.432 425 G N -0.532 108.262 108.800 -0.010 0.000 2.421 425 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 425 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 425 G C 1.689 176.522 174.900 -0.111 0.000 1.171 425 G CA 0.879 45.920 45.100 -0.100 0.000 0.775 425 G HN 0.412 nan 8.290 nan 0.000 0.543 426 R N -0.194 120.263 120.500 -0.072 0.000 2.081 426 R HA -0.073 4.267 4.340 0.000 0.000 0.235 426 R C 2.666 178.928 176.300 -0.063 0.000 1.131 426 R CA 1.926 57.971 56.100 -0.091 0.000 0.960 426 R CB -0.564 29.646 30.300 -0.150 0.000 0.856 426 R HN 0.336 nan 8.270 nan 0.000 0.436 427 T N 0.592 115.151 114.554 0.008 0.000 2.746 427 T HA -0.123 4.227 4.350 0.000 0.000 0.267 427 T C 1.836 176.510 174.700 -0.043 0.000 1.039 427 T CA 1.378 63.519 62.100 0.069 0.000 1.142 427 T CB -0.315 68.632 68.868 0.132 0.000 0.866 427 T HN 0.461 nan 8.240 nan 0.000 0.444 428 A N 1.511 124.271 122.820 -0.100 0.000 1.902 428 A HA 0.182 4.502 4.320 0.000 0.000 0.217 428 A C 2.672 180.149 177.584 -0.177 0.000 1.181 428 A CA 1.782 53.722 52.037 -0.163 0.000 0.623 428 A CB -1.137 17.768 19.000 -0.159 0.000 0.818 428 A HN 0.508 nan 8.150 nan 0.000 0.443 429 A N -0.268 122.454 122.820 -0.165 0.000 1.933 429 A HA -0.181 4.139 4.320 0.000 0.000 0.218 429 A C 2.221 179.711 177.584 -0.157 0.000 1.175 429 A CA 1.799 53.732 52.037 -0.173 0.000 0.628 429 A CB -0.512 18.378 19.000 -0.184 0.000 0.814 429 A HN 0.581 nan 8.150 nan 0.000 0.444 430 R N -0.530 119.873 120.500 -0.161 0.000 2.091 430 R HA -0.126 4.214 4.340 0.000 0.000 0.238 430 R C 2.246 178.452 176.300 -0.157 0.000 1.136 430 R CA 1.755 57.709 56.100 -0.244 0.000 0.959 430 R CB -0.732 29.413 30.300 -0.258 0.000 0.856 430 R HN 0.447 nan 8.270 nan 0.000 0.437 431 G N 0.967 109.654 108.800 -0.188 0.000 2.421 431 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 431 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 431 G C 1.478 176.229 174.900 -0.250 0.000 1.171 431 G CA 1.003 45.864 45.100 -0.399 0.000 0.775 431 G HN 0.292 nan 8.290 nan 0.000 0.543 432 I N 0.672 121.129 120.570 -0.188 0.000 2.151 432 I HA -0.226 3.945 4.170 0.000 0.000 0.243 432 I C 2.697 178.793 176.117 -0.034 0.000 1.080 432 I CA 1.822 63.052 61.300 -0.118 0.000 1.339 432 I CB -0.230 37.697 38.000 -0.122 0.000 1.039 432 I HN 0.342 nan 8.210 nan 0.000 0.409 433 E N 0.526 120.717 120.200 -0.016 0.000 2.110 433 E HA -0.221 4.130 4.350 0.000 0.000 0.193 433 E C 2.028 178.752 176.600 0.207 0.000 0.988 433 E CA 1.942 58.382 56.400 0.067 0.000 0.804 433 E CB 0.016 29.753 29.700 0.063 0.000 0.745 433 E HN 0.446 nan 8.360 nan 0.000 0.458 434 T N 0.726 115.439 114.554 0.266 0.000 2.684 434 T HA -0.151 4.199 4.350 0.000 0.000 0.267 434 T C 1.907 176.735 174.700 0.213 0.000 1.036 434 T CA 1.461 63.769 62.100 0.347 0.000 1.148 434 T CB -0.366 68.778 68.868 0.461 0.000 0.863 434 T HN 0.368 nan 8.240 nan 0.000 0.436 435 A N 0.922 123.800 122.820 0.097 0.000 1.877 435 A HA -0.039 4.281 4.320 0.000 0.000 0.216 435 A C 2.612 180.274 177.584 0.130 0.000 1.186 435 A CA 1.384 53.462 52.037 0.069 0.000 0.620 435 A CB -1.014 17.972 19.000 -0.023 0.000 0.822 435 A HN 0.351 nan 8.150 nan 0.000 0.443 436 V N 0.147 120.157 119.914 0.161 0.000 2.358 436 V HA -0.237 3.883 4.120 0.000 0.000 0.246 436 V C 2.409 178.670 176.094 0.279 0.000 1.047 436 V CA 1.970 64.415 62.300 0.240 0.000 1.035 436 V CB -0.617 31.382 31.823 0.293 0.000 0.658 436 V HN 0.564 nan 8.190 nan 0.000 0.452 437 I N 0.346 121.079 120.570 0.270 0.000 2.315 437 I HA -0.185 3.985 4.170 0.000 0.000 0.248 437 I C 2.656 178.864 176.117 0.151 0.000 1.117 437 I CA 1.243 62.642 61.300 0.165 0.000 1.404 437 I CB -0.571 37.498 38.000 0.114 0.000 1.071 437 I HN 0.280 nan 8.210 nan 0.000 0.419 438 A N 0.496 123.454 122.820 0.230 0.000 1.908 438 A HA -0.287 4.033 4.320 0.000 0.000 0.218 438 A C 2.318 180.144 177.584 0.403 0.000 1.181 438 A CA 2.111 54.346 52.037 0.330 0.000 0.627 438 A CB -0.636 18.511 19.000 0.245 0.000 0.818 438 A HN 0.509 nan 8.150 nan 0.000 0.445 439 E N -1.891 118.469 120.200 0.267 0.000 2.072 439 E HA -0.220 4.131 4.350 0.000 0.000 0.191 439 E C 1.839 178.526 176.600 0.146 0.000 0.985 439 E CA 1.222 57.776 56.400 0.257 0.000 0.801 439 E CB -0.303 29.511 29.700 0.190 0.000 0.750 439 E HN 0.675 nan 8.360 nan 0.000 0.452 440 Y N 0.682 120.902 120.300 -0.133 0.000 2.293 440 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 440 Y C 1.973 177.596 175.900 -0.462 0.000 1.137 440 Y CA 0.842 58.667 58.100 -0.458 0.000 1.202 440 Y CB -0.241 37.616 38.460 -1.005 0.000 0.990 440 Y HN -0.090 nan 8.280 nan 0.000 0.537 441 V N -0.102 119.540 119.914 -0.454 0.000 2.324 441 V HA -0.347 3.773 4.120 0.000 0.000 0.250 441 V C 2.585 178.171 176.094 -0.847 0.000 1.060 441 V CA 2.065 64.001 62.300 -0.606 0.000 1.042 441 V CB -1.506 30.052 31.823 -0.441 0.000 0.650 441 V HN 0.608 nan 8.190 nan 0.000 0.450 442 G N -0.624 107.680 108.800 -0.827 0.000 2.422 442 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 442 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 442 G C 1.631 176.261 174.900 -0.451 0.000 1.146 442 G CA 1.147 45.758 45.100 -0.814 0.000 0.769 442 G HN 0.409 nan 8.290 nan 0.000 0.547 443 V N 1.204 120.866 119.914 -0.420 0.000 2.307 443 V HA -0.203 3.917 4.120 0.000 0.000 0.245 443 V C 2.904 178.716 176.094 -0.470 0.000 1.045 443 V CA 2.059 64.134 62.300 -0.375 0.000 1.024 443 V CB -0.477 31.151 31.823 -0.326 0.000 0.651 443 V HN 0.361 nan 8.190 nan 0.000 0.449 444 M N -0.793 118.371 119.600 -0.726 0.000 2.149 444 M HA -0.195 4.285 4.480 0.000 0.000 0.261 444 M C 2.245 178.314 176.300 -0.384 0.000 1.064 444 M CA 1.746 56.737 55.300 -0.515 0.000 1.102 444 M CB -0.532 31.739 32.600 -0.549 0.000 1.369 444 M HN 0.347 nan 8.290 nan 0.000 0.408 445 L N 0.557 121.547 121.223 -0.389 0.000 2.046 445 L HA -0.207 4.133 4.340 0.000 0.000 0.208 445 L C 2.482 179.225 176.870 -0.212 0.000 1.077 445 L CA 1.955 56.645 54.840 -0.252 0.000 0.747 445 L CB -0.742 41.154 42.059 -0.271 0.000 0.896 445 L HN 0.236 nan 8.230 nan 0.000 0.432 446 Q N -0.042 119.616 119.800 -0.236 0.000 2.084 446 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 446 Q C 2.074 177.937 176.000 -0.229 0.000 0.978 446 Q CA 1.996 57.687 55.803 -0.187 0.000 0.844 446 Q CB -0.159 28.496 28.738 -0.139 0.000 0.898 446 Q HN 0.641 nan 8.270 nan 0.000 0.426 447 E N -1.145 118.882 120.200 -0.289 0.000 2.110 447 E HA -0.217 4.133 4.350 0.000 0.000 0.193 447 E C 1.749 177.981 176.600 -0.614 0.000 0.988 447 E CA 1.158 57.347 56.400 -0.351 0.000 0.804 447 E CB -0.330 29.220 29.700 -0.251 0.000 0.745 447 E HN 0.543 nan 8.360 nan 0.000 0.458 448 Y N 1.935 121.657 120.300 -0.963 0.000 2.114 448 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 448 Y C 2.095 177.734 175.900 -0.435 0.000 1.143 448 Y CA 1.542 59.105 58.100 -0.897 0.000 1.135 448 Y CB 0.147 38.208 38.460 -0.666 0.000 0.980 448 Y HN -0.142 nan 8.280 nan 0.000 0.499 449 K N 0.073 120.205 120.400 -0.446 0.000 2.063 449 K HA -0.211 4.110 4.320 0.000 0.000 0.208 449 K C 1.552 177.983 176.600 -0.282 0.000 1.048 449 K CA 1.778 57.829 56.287 -0.394 0.000 0.928 449 K CB -0.246 32.113 32.500 -0.235 0.000 0.713 449 K HN 0.392 nan 8.250 nan 0.000 0.442 450 D N 0.395 120.660 120.400 -0.225 0.000 2.123 450 D HA -0.183 4.457 4.640 0.000 0.000 0.196 450 D C 1.615 177.842 176.300 -0.122 0.000 0.992 450 D CA 0.927 54.841 54.000 -0.144 0.000 0.833 450 D CB -0.446 40.290 40.800 -0.107 0.000 0.954 450 D HN 0.247 nan 8.370 nan 0.000 0.455 451 N N 0.518 119.134 118.700 -0.141 0.000 2.120 451 N HA -0.117 4.623 4.740 0.000 0.000 0.188 451 N C 2.035 177.500 175.510 -0.074 0.000 1.024 451 N CA 0.640 53.661 53.050 -0.048 0.000 0.852 451 N CB -0.008 38.517 38.487 0.064 0.000 1.003 451 N HN 0.140 nan 8.380 nan 0.000 0.424 452 I N 1.234 121.697 120.570 -0.179 0.000 2.208 452 I HA -0.234 3.936 4.170 0.000 0.000 0.245 452 I C 2.464 178.514 176.117 -0.112 0.000 1.097 452 I CA 1.068 62.264 61.300 -0.173 0.000 1.363 452 I CB -0.348 37.463 38.000 -0.315 0.000 1.051 452 I HN 0.158 nan 8.210 nan 0.000 0.413 453 A N 0.608 123.358 122.820 -0.117 0.000 2.070 453 A HA -0.176 4.144 4.320 0.000 0.000 0.220 453 A C 2.145 179.700 177.584 -0.049 0.000 1.159 453 A CA 1.309 53.298 52.037 -0.080 0.000 0.656 453 A CB -0.396 18.554 19.000 -0.082 0.000 0.800 453 A HN 0.365 nan 8.150 nan 0.000 0.453 454 K N -1.346 119.030 120.400 -0.040 0.000 2.525 454 K HA 0.187 4.508 4.320 0.000 0.000 0.192 454 K C 1.012 177.606 176.600 -0.010 0.000 1.029 454 K CA 0.473 56.750 56.287 -0.018 0.000 1.029 454 K CB -0.076 32.421 32.500 -0.004 0.000 0.814 454 K HN 0.651 nan 8.250 nan 0.000 0.503 455 G N 2.380 111.171 108.800 -0.016 0.000 2.141 455 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 455 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 455 G C -0.566 174.338 174.900 0.008 0.000 0.984 455 G CA -0.006 45.090 45.100 -0.006 0.000 0.660 455 G HN 0.373 nan 8.290 nan 0.000 0.525 456 D N 0.940 121.347 120.400 0.012 0.000 2.365 456 D HA 0.360 5.000 4.640 0.000 0.000 0.237 456 D C 1.224 177.548 176.300 0.041 0.000 1.190 456 D CA -0.140 53.881 54.000 0.036 0.000 0.867 456 D CB -0.428 40.406 40.800 0.055 0.000 1.050 456 D HN 0.571 nan 8.370 nan 0.000 0.491 457 N N 2.191 120.924 118.700 0.055 0.000 2.235 457 N HA 0.100 4.840 4.740 0.000 0.000 0.231 457 N C -0.734 174.849 175.510 0.122 0.000 1.177 457 N CA -0.562 52.534 53.050 0.076 0.000 0.874 457 N CB 0.718 39.247 38.487 0.071 0.000 1.097 457 N HN -0.005 nan 8.380 nan 0.000 0.518 458 V N 2.249 122.227 119.914 0.105 0.000 2.465 458 V HA 0.226 4.346 4.120 0.000 0.000 0.279 458 V C 1.075 177.217 176.094 0.080 0.000 1.045 458 V CA -0.551 61.818 62.300 0.116 0.000 0.938 458 V CB 1.190 33.072 31.823 0.097 0.000 0.986 458 V HN 0.412 nan 8.190 nan 0.000 0.467 459 I N 0.822 121.416 120.570 0.040 0.000 4.526 459 I HA 0.482 4.652 4.170 0.000 0.000 0.330 459 I C 0.341 176.439 176.117 -0.032 0.000 1.323 459 I CA 0.144 61.412 61.300 -0.052 0.000 1.218 459 I CB 0.813 38.671 38.000 -0.237 0.000 1.233 459 I HN 0.569 nan 8.210 nan 0.000 0.430 460 C N 2.187 121.509 119.300 0.037 0.000 2.686 460 C HA 0.857 5.317 4.460 0.000 0.000 0.318 460 C C -0.121 174.945 174.990 0.125 0.000 1.160 460 C CA -0.063 59.003 59.018 0.080 0.000 1.396 460 C CB 1.119 28.917 27.740 0.097 0.000 1.924 460 C HN 0.500 nan 8.230 nan 0.000 0.471 461 A N 6.491 129.401 122.820 0.149 0.000 2.340 461 A HA 0.946 5.266 4.320 0.000 0.000 0.331 461 A C -2.680 175.054 177.584 0.250 0.000 1.140 461 A CA -1.100 51.038 52.037 0.169 0.000 0.801 461 A CB 0.965 20.059 19.000 0.156 0.000 1.234 461 A HN 0.760 nan 8.150 nan 0.000 0.469 462 P HA 0.414 nan 4.420 nan 0.000 0.276 462 P C -0.842 176.617 177.300 0.266 0.000 1.244 462 P CA -0.022 63.172 63.100 0.157 0.000 0.801 462 P CB 0.645 32.377 31.700 0.052 0.000 1.006 463 W N -0.405 120.921 121.300 0.044 0.000 3.005 463 W HA 0.539 5.199 4.660 0.000 0.000 0.343 463 W C -1.604 174.938 176.519 0.038 0.000 1.243 463 W CA -0.788 56.583 57.345 0.044 0.000 1.186 463 W CB 0.968 30.457 29.460 0.047 0.000 1.453 463 W HN 0.306 nan 8.180 nan 0.000 0.575 464 E N 1.457 121.796 120.200 0.231 0.000 2.293 464 E HA 0.348 4.698 4.350 0.000 0.000 0.270 464 E C -1.109 175.684 176.600 0.322 0.000 0.879 464 E CA -1.374 55.048 56.400 0.038 0.000 0.756 464 E CB 3.188 32.904 29.700 0.027 0.000 1.208 464 E HN 0.307 nan 8.360 nan 0.000 0.428 465 M N 4.801 124.532 119.600 0.217 0.000 2.194 465 M HA 0.206 4.686 4.480 0.000 0.000 0.347 465 M C -2.323 174.080 176.300 0.171 0.000 1.439 465 M CA -1.592 53.907 55.300 0.331 0.000 1.131 465 M CB 0.390 33.160 32.600 0.282 0.000 1.733 465 M HN 0.171 nan 8.290 nan 0.000 0.467 466 P HA 0.184 nan 4.420 nan 0.000 0.277 466 P C -0.429 176.915 177.300 0.073 0.000 1.240 466 P CA -0.300 62.856 63.100 0.092 0.000 0.798 466 P CB 0.855 32.601 31.700 0.077 0.000 0.979 467 K N 0.248 120.677 120.400 0.048 0.000 2.103 467 K HA -0.046 4.274 4.320 0.000 0.000 0.204 467 K C 0.983 177.600 176.600 0.027 0.000 1.052 467 K CA 1.167 57.477 56.287 0.037 0.000 0.945 467 K CB 0.156 32.671 32.500 0.026 0.000 0.722 467 K HN 0.573 nan 8.250 nan 0.000 0.443 468 Q N -0.646 119.164 119.800 0.017 0.000 2.337 468 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 468 Q C -1.789 174.204 176.000 -0.013 0.000 1.043 468 Q CA -0.524 55.277 55.803 -0.003 0.000 0.794 468 Q CB 2.130 30.860 28.738 -0.014 0.000 1.281 468 Q HN 0.125 nan 8.270 nan 0.000 0.446 469 A N 3.034 125.834 122.820 -0.033 0.000 2.586 469 A HA 0.543 4.863 4.320 0.000 0.000 0.291 469 A C -1.871 175.646 177.584 -0.113 0.000 1.062 469 A CA -0.794 51.209 52.037 -0.056 0.000 0.666 469 A CB 1.533 20.526 19.000 -0.012 0.000 1.281 469 A HN 0.802 nan 8.150 nan 0.000 0.421 470 E N 0.604 120.693 120.200 -0.185 0.000 2.238 470 E HA 0.738 5.088 4.350 0.000 0.000 0.267 470 E C -0.090 176.467 176.600 -0.070 0.000 0.887 470 E CA -0.689 55.537 56.400 -0.291 0.000 0.769 470 E CB 2.292 31.476 29.700 -0.859 0.000 1.187 470 E HN 1.270 nan 8.360 nan 0.000 0.416 471 G N 0.617 109.513 108.800 0.159 0.000 2.660 471 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 471 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 471 G C -1.654 173.379 174.900 0.220 0.000 1.369 471 G CA -0.668 44.536 45.100 0.173 0.000 0.912 471 G HN 0.522 nan 8.290 nan 0.000 0.479 472 V N -0.347 119.483 119.914 -0.140 0.000 2.888 472 V HA 0.917 5.037 4.120 0.000 0.000 0.309 472 V C -0.161 175.442 176.094 -0.817 0.000 1.114 472 V CA 0.131 61.973 62.300 -0.764 0.000 0.940 472 V CB 2.119 33.114 31.823 -1.379 0.000 1.021 472 V HN 1.456 nan 8.190 nan 0.000 0.426 473 G N 4.553 112.780 108.800 -0.955 0.000 2.530 473 G HA2 0.722 4.682 3.960 0.000 0.000 0.316 473 G HA3 0.722 4.682 3.960 0.000 0.000 0.316 473 G C -1.599 172.761 174.900 -0.899 0.000 1.298 473 G CA -0.481 44.170 45.100 -0.750 0.000 0.948 473 G HN 0.543 nan 8.290 nan 0.000 0.486 474 F N 1.424 121.178 119.950 -0.327 0.000 2.482 474 F HA 0.587 5.114 4.527 0.000 0.000 0.331 474 F C 0.035 175.750 175.800 -0.142 0.000 1.115 474 F CA -0.899 56.969 58.000 -0.221 0.000 0.955 474 F CB 2.792 41.636 39.000 -0.261 0.000 1.136 474 F HN 0.209 nan 8.300 nan 0.000 0.452 475 V N 3.034 123.016 119.914 0.114 0.000 2.588 475 V HA 0.289 4.409 4.120 0.000 0.000 0.304 475 V C -0.608 175.524 176.094 0.062 0.000 1.042 475 V CA -1.055 61.241 62.300 -0.008 0.000 0.877 475 V CB 2.005 33.720 31.823 -0.181 0.000 0.996 475 V HN 0.710 nan 8.190 nan 0.000 0.425 476 N N 3.022 121.738 118.700 0.026 0.000 2.469 476 N HA 0.504 5.244 4.740 0.000 0.000 0.239 476 N C -0.081 175.442 175.510 0.022 0.000 1.053 476 N CA -0.032 53.023 53.050 0.008 0.000 0.937 476 N CB 1.648 40.159 38.487 0.040 0.000 1.163 476 N HN 0.884 nan 8.380 nan 0.000 0.509 477 A N 4.396 127.156 122.820 -0.099 0.000 2.246 477 A HA 0.435 4.755 4.320 0.000 0.000 0.291 477 A C -1.445 175.913 177.584 -0.377 0.000 1.103 477 A CA -1.213 50.679 52.037 -0.242 0.000 0.844 477 A CB 0.111 18.983 19.000 -0.214 0.000 1.136 477 A HN 0.439 nan 8.150 nan 0.000 0.500 478 P HA -0.104 nan 4.420 nan 0.000 0.220 478 P C 0.823 178.114 177.300 -0.015 0.000 1.144 478 P CA 1.332 64.132 63.100 -0.500 0.000 0.800 478 P CB 0.111 31.506 31.700 -0.509 0.000 0.772 479 R N -2.037 118.439 120.500 -0.040 0.000 2.397 479 R HA 0.428 4.768 4.340 0.000 0.000 0.241 479 R C 1.030 177.330 176.300 -0.000 0.000 0.914 479 R CA 0.374 56.488 56.100 0.024 0.000 1.071 479 R CB 0.559 30.887 30.300 0.047 0.000 1.116 479 R HN 0.178 nan 8.270 nan 0.000 0.524 480 G N -0.290 108.474 108.800 -0.061 0.000 2.265 480 G HA2 -0.105 3.856 3.960 0.000 0.000 0.246 480 G HA3 -0.105 3.856 3.960 0.000 0.000 0.246 480 G C -0.732 174.006 174.900 -0.270 0.000 1.299 480 G CA -0.755 44.253 45.100 -0.153 0.000 1.117 480 G HN 0.176 nan 8.290 nan 0.000 0.485 481 G N -0.037 108.411 108.800 -0.588 0.000 2.372 481 G HA2 0.612 4.572 3.960 0.000 0.000 0.286 481 G HA3 0.612 4.572 3.960 0.000 0.000 0.286 481 G C -0.295 174.379 174.900 -0.378 0.000 1.153 481 G CA 0.424 44.850 45.100 -1.124 0.000 0.985 481 G HN 1.305 nan 8.290 nan 0.000 0.429 482 L N 3.490 124.753 121.223 0.067 0.000 2.295 482 L HA 0.769 5.109 4.340 0.000 0.000 0.285 482 L C 0.161 177.294 176.870 0.438 0.000 1.035 482 L CA -0.569 54.425 54.840 0.257 0.000 0.806 482 L CB 1.858 43.917 42.059 -0.001 0.000 1.214 482 L HN 0.476 nan 8.230 nan 0.000 0.426 483 S N 2.616 118.584 115.700 0.446 0.000 2.547 483 S HA 0.606 5.076 4.470 0.000 0.000 0.281 483 S C -0.906 173.790 174.600 0.161 0.000 1.118 483 S CA -0.774 57.484 58.200 0.096 0.000 0.947 483 S CB 0.977 64.248 63.200 0.118 0.000 1.053 483 S HN 0.759 nan 8.310 nan 0.000 0.482 484 H N 0.550 119.355 119.070 -0.442 0.000 2.495 484 H HA 0.470 5.026 4.556 0.000 0.000 0.348 484 H C -1.546 173.346 175.328 -0.726 0.000 1.113 484 H CA -0.721 55.139 56.048 -0.314 0.000 1.195 484 H CB 1.320 31.029 29.762 -0.089 0.000 1.521 484 H HN 0.622 nan 8.280 nan 0.000 0.509 485 W N 4.008 124.974 121.300 -0.556 0.000 2.715 485 W HA 0.464 5.124 4.660 0.000 0.000 0.331 485 W C -0.763 175.433 176.519 -0.538 0.000 1.031 485 W CA -0.494 56.558 57.345 -0.488 0.000 1.237 485 W CB 1.161 30.314 29.460 -0.512 0.000 1.378 485 W HN 0.319 nan 8.180 nan 0.000 0.454 486 I N 3.681 124.215 120.570 -0.060 0.000 2.569 486 I HA 0.548 4.718 4.170 0.000 0.000 0.296 486 I C -0.502 175.699 176.117 0.139 0.000 1.028 486 I CA -1.200 60.041 61.300 -0.098 0.000 1.082 486 I CB 1.158 39.079 38.000 -0.133 0.000 1.264 486 I HN 0.226 nan 8.210 nan 0.000 0.429 487 R N 7.905 128.459 120.500 0.089 0.000 2.337 487 R HA 0.524 4.865 4.340 0.000 0.000 0.319 487 R C -1.069 175.251 176.300 0.033 0.000 0.954 487 R CA -0.631 55.480 56.100 0.019 0.000 0.840 487 R CB 1.376 31.688 30.300 0.021 0.000 1.164 487 R HN 0.588 nan 8.270 nan 0.000 0.472 488 I N 2.091 122.668 120.570 0.013 0.000 2.365 488 I HA 0.194 4.364 4.170 0.000 0.000 0.291 488 I C 0.309 176.436 176.117 0.016 0.000 1.004 488 I CA -0.371 60.949 61.300 0.033 0.000 1.311 488 I CB 1.304 39.329 38.000 0.042 0.000 1.401 488 I HN 0.363 nan 8.210 nan 0.000 0.491 489 E N 5.140 125.355 120.200 0.025 0.000 2.263 489 E HA 0.203 4.553 4.350 0.000 0.000 0.268 489 E C -0.501 176.113 176.600 0.024 0.000 0.884 489 E CA -0.409 56.001 56.400 0.017 0.000 0.766 489 E CB 1.062 30.770 29.700 0.014 0.000 1.196 489 E HN 0.505 nan 8.360 nan 0.000 0.416 490 D N 3.785 124.197 120.400 0.021 0.000 2.751 490 D HA -0.210 4.430 4.640 0.000 0.000 0.233 490 D C 0.744 177.064 176.300 0.034 0.000 1.149 490 D CA 2.379 56.393 54.000 0.024 0.000 0.682 490 D CB -1.196 39.616 40.800 0.020 0.000 1.068 490 D HN 0.995 nan 8.370 nan 0.000 0.429 491 G N -1.116 107.710 108.800 0.043 0.000 2.175 491 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 491 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 491 G C 0.390 175.331 174.900 0.068 0.000 0.979 491 G CA 1.066 46.203 45.100 0.062 0.000 0.663 491 G HN 0.541 nan 8.290 nan 0.000 0.533 492 K N -0.398 120.035 120.400 0.055 0.000 2.313 492 K HA 0.649 4.969 4.320 0.000 0.000 0.235 492 K C 0.575 177.210 176.600 0.059 0.000 1.035 492 K CA -1.488 54.830 56.287 0.053 0.000 0.868 492 K CB 0.914 33.436 32.500 0.036 0.000 1.232 492 K HN 0.140 nan 8.250 nan 0.000 0.459 493 I N 2.146 122.751 120.570 0.058 0.000 2.483 493 I HA -0.007 4.163 4.170 0.000 0.000 0.291 493 I C 1.440 177.598 176.117 0.068 0.000 1.112 493 I CA 0.263 61.615 61.300 0.087 0.000 1.350 493 I CB 0.343 38.395 38.000 0.086 0.000 1.419 493 I HN 0.803 nan 8.210 nan 0.000 0.523 494 G N 5.451 114.292 108.800 0.069 0.000 2.411 494 G HA2 -0.089 3.871 3.960 0.000 0.000 0.213 494 G HA3 -0.089 3.871 3.960 0.000 0.000 0.213 494 G C 0.548 175.490 174.900 0.069 0.000 1.166 494 G CA 0.369 45.501 45.100 0.053 0.000 0.802 494 G HN 0.538 nan 8.290 nan 0.000 0.533 495 N N -1.636 117.122 118.700 0.098 0.000 2.308 495 N HA 0.460 5.201 4.740 0.000 0.000 0.283 495 N C -2.414 173.201 175.510 0.176 0.000 1.105 495 N CA -0.936 52.184 53.050 0.118 0.000 0.840 495 N CB 1.947 40.492 38.487 0.096 0.000 1.633 495 N HN -0.083 nan 8.380 nan 0.000 0.476 496 F N 2.119 122.094 119.950 0.042 0.000 2.562 496 F HA 0.473 5.000 4.527 0.000 0.000 0.319 496 F C -1.064 174.745 175.800 0.014 0.000 1.154 496 F CA -0.385 57.636 58.000 0.035 0.000 0.931 496 F CB 1.367 40.350 39.000 -0.027 0.000 1.198 496 F HN 0.250 nan 8.300 nan 0.000 0.444 497 Q N 6.037 125.872 119.800 0.058 0.000 2.337 497 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 497 Q C -1.531 174.514 176.000 0.074 0.000 1.043 497 Q CA -0.947 54.900 55.803 0.073 0.000 0.794 497 Q CB 2.975 31.684 28.738 -0.048 0.000 1.281 497 Q HN 0.590 nan 8.270 nan 0.000 0.446 498 L N 1.676 122.897 121.223 -0.003 0.000 2.309 498 L HA 0.549 4.889 4.340 0.000 0.000 0.282 498 L C -0.310 176.569 176.870 0.015 0.000 1.036 498 L CA -0.649 54.110 54.840 -0.136 0.000 0.806 498 L CB 1.715 43.376 42.059 -0.664 0.000 1.220 498 L HN 0.257 nan 8.230 nan 0.000 0.429 499 V N 4.089 124.129 119.914 0.211 0.000 2.409 499 V HA 0.545 4.665 4.120 0.000 0.000 0.290 499 V C -0.231 176.075 176.094 0.354 0.000 1.017 499 V CA -0.615 61.827 62.300 0.236 0.000 0.841 499 V CB 1.758 33.736 31.823 0.258 0.000 1.003 499 V HN 0.466 nan 8.190 nan 0.000 0.426 500 V N 6.977 127.075 119.914 0.306 0.000 2.769 500 V HA 0.421 4.541 4.120 0.000 0.000 0.312 500 V C -1.379 174.934 176.094 0.365 0.000 1.058 500 V CA -1.694 60.812 62.300 0.343 0.000 0.952 500 V CB 2.303 34.338 31.823 0.353 0.000 1.019 500 V HN 0.563 nan 8.190 nan 0.000 0.445 501 P HA -0.128 nan 4.420 nan 0.000 0.215 501 P C 1.545 178.999 177.300 0.258 0.000 1.157 501 P CA 1.467 64.716 63.100 0.250 0.000 0.874 501 P CB 0.199 31.946 31.700 0.079 0.000 0.790 502 S N -1.097 114.728 115.700 0.207 0.000 2.474 502 S HA -0.072 4.398 4.470 0.000 0.000 0.235 502 S C 1.772 176.468 174.600 0.160 0.000 0.997 502 S CA 1.473 59.775 58.200 0.170 0.000 0.949 502 S CB -1.112 62.183 63.200 0.158 0.000 0.766 502 S HN 0.326 nan 8.310 nan 0.000 0.517 503 T N 0.671 115.333 114.554 0.181 0.000 2.737 503 T HA -0.125 4.225 4.350 0.000 0.000 0.265 503 T C 1.329 176.056 174.700 0.044 0.000 1.038 503 T CA 1.115 63.269 62.100 0.089 0.000 1.144 503 T CB -0.407 68.492 68.868 0.053 0.000 0.866 503 T HN 0.543 nan 8.240 nan 0.000 0.434 504 W N 1.634 122.971 121.300 0.062 0.000 2.333 504 W HA -0.121 4.539 4.660 0.000 0.000 0.316 504 W C 2.874 179.380 176.519 -0.021 0.000 1.215 504 W CA 1.293 58.656 57.345 0.030 0.000 1.278 504 W CB -1.021 28.447 29.460 0.013 0.000 1.154 504 W HN 0.150 nan 8.180 nan 0.000 0.486 505 T N 0.105 114.779 114.554 0.201 0.000 2.896 505 T HA -0.040 4.310 4.350 0.000 0.000 0.263 505 T C 1.488 176.114 174.700 -0.123 0.000 1.050 505 T CA 0.953 63.053 62.100 -0.000 0.000 1.140 505 T CB -0.277 68.588 68.868 -0.006 0.000 0.877 505 T HN -0.067 nan 8.240 nan 0.000 0.457 506 L N 0.204 121.404 121.223 -0.039 0.000 2.858 506 L HA 0.409 4.749 4.340 0.000 0.000 0.251 506 L C 1.397 178.268 176.870 0.001 0.000 1.149 506 L CA -0.343 54.470 54.840 -0.045 0.000 0.955 506 L CB 0.063 42.120 42.059 -0.002 0.000 1.289 506 L HN 0.148 nan 8.230 nan 0.000 0.542 507 G N 0.796 109.598 108.800 0.003 0.000 2.699 507 G HA2 0.275 4.235 3.960 0.000 0.000 0.246 507 G HA3 0.275 4.235 3.960 0.000 0.000 0.246 507 G C -2.344 172.536 174.900 -0.033 0.000 1.219 507 G CA -0.533 44.556 45.100 -0.019 0.000 0.866 507 G HN -0.102 nan 8.290 nan 0.000 0.572 508 P HA 0.230 nan 4.420 nan 0.000 0.312 508 P C -0.111 177.167 177.300 -0.036 0.000 1.308 508 P CA -0.740 62.298 63.100 -0.104 0.000 0.743 508 P CB 0.925 32.283 31.700 -0.570 0.000 1.364 509 R N -1.067 119.437 120.500 0.007 0.000 2.734 509 R HA 0.152 4.492 4.340 0.000 0.000 0.266 509 R C 0.632 176.993 176.300 0.102 0.000 1.044 509 R CA -0.060 56.030 56.100 -0.017 0.000 1.128 509 R CB -0.384 29.788 30.300 -0.214 0.000 1.010 509 R HN 0.620 nan 8.270 nan 0.000 0.461 510 C N -0.363 118.959 119.300 0.037 0.000 2.484 510 C HA 0.331 4.791 4.460 0.000 0.000 0.409 510 C C 1.424 176.450 174.990 0.060 0.000 1.434 510 C CA -0.578 58.377 59.018 -0.104 0.000 1.913 510 C CB 0.815 28.199 27.740 -0.593 0.000 2.028 510 C HN 0.954 nan 8.230 nan 0.000 0.516 511 D N -0.528 119.878 120.400 0.010 0.000 2.378 511 D HA -0.078 4.563 4.640 0.000 0.000 0.227 511 D C 1.122 177.457 176.300 0.059 0.000 1.012 511 D CA 0.879 54.925 54.000 0.077 0.000 0.905 511 D CB -0.599 40.292 40.800 0.151 0.000 0.895 511 D HN 0.746 nan 8.370 nan 0.000 0.532 512 K N -0.151 120.253 120.400 0.006 0.000 2.372 512 K HA 0.183 4.503 4.320 0.000 0.000 0.200 512 K C -0.156 176.465 176.600 0.036 0.000 1.022 512 K CA -0.101 56.197 56.287 0.017 0.000 1.125 512 K CB -0.090 32.404 32.500 -0.010 0.000 0.855 512 K HN 0.061 nan 8.250 nan 0.000 0.524 513 N N 1.355 120.107 118.700 0.086 0.000 2.782 513 N HA -0.185 4.555 4.740 0.000 0.000 0.251 513 N C -1.154 174.345 175.510 -0.019 0.000 1.101 513 N CA 0.427 53.518 53.050 0.069 0.000 0.764 513 N CB -0.773 37.762 38.487 0.080 0.000 1.122 513 N HN 0.188 nan 8.380 nan 0.000 0.561 514 K N 1.089 121.472 120.400 -0.028 0.000 2.339 514 K HA 0.242 4.562 4.320 0.000 0.000 0.286 514 K C 0.105 176.674 176.600 -0.052 0.000 1.050 514 K CA -0.490 55.774 56.287 -0.038 0.000 0.956 514 K CB 0.842 33.324 32.500 -0.030 0.000 0.990 514 K HN 0.003 nan 8.250 nan 0.000 0.475 515 L N 2.576 123.762 121.223 -0.062 0.000 2.485 515 L HA -0.040 4.300 4.340 0.000 0.000 0.275 515 L C 0.878 177.721 176.870 -0.046 0.000 1.207 515 L CA 0.585 55.381 54.840 -0.073 0.000 0.855 515 L CB 0.518 42.519 42.059 -0.096 0.000 1.114 515 L HN 0.747 nan 8.230 nan 0.000 0.485 516 S N 3.241 118.916 115.700 -0.042 0.000 2.596 516 S HA 0.270 4.740 4.470 0.000 0.000 0.260 516 S C -1.774 172.786 174.600 -0.065 0.000 1.336 516 S CA -0.914 57.264 58.200 -0.037 0.000 0.993 516 S CB 0.382 63.560 63.200 -0.036 0.000 0.923 516 S HN 0.517 nan 8.310 nan 0.000 0.567 517 P HA -0.125 nan 4.420 nan 0.000 0.215 517 P C 1.721 178.890 177.300 -0.219 0.000 1.157 517 P CA 0.799 63.830 63.100 -0.115 0.000 0.874 517 P CB -0.138 31.485 31.700 -0.128 0.000 0.790 518 V N -0.079 119.573 119.914 -0.436 0.000 2.343 518 V HA -0.274 3.847 4.120 0.000 0.000 0.247 518 V C 2.109 178.141 176.094 -0.103 0.000 1.051 518 V CA 2.020 64.056 62.300 -0.440 0.000 1.036 518 V CB -0.901 30.649 31.823 -0.456 0.000 0.654 518 V HN 0.103 nan 8.190 nan 0.000 0.451 519 E N 0.172 120.317 120.200 -0.091 0.000 2.038 519 E HA -0.207 4.143 4.350 0.000 0.000 0.195 519 E C 2.302 178.872 176.600 -0.049 0.000 1.000 519 E CA 1.462 57.817 56.400 -0.075 0.000 0.803 519 E CB -0.451 29.184 29.700 -0.108 0.000 0.750 519 E HN 0.675 nan 8.360 nan 0.000 0.448 520 A N 1.411 124.210 122.820 -0.035 0.000 1.933 520 A HA -0.218 4.102 4.320 0.000 0.000 0.218 520 A C 2.319 179.938 177.584 0.059 0.000 1.175 520 A CA 2.003 54.039 52.037 -0.002 0.000 0.628 520 A CB -0.735 18.265 19.000 0.001 0.000 0.814 520 A HN 0.338 nan 8.150 nan 0.000 0.444 521 S N -0.329 115.444 115.700 0.120 0.000 2.442 521 S HA -0.040 4.430 4.470 0.000 0.000 0.236 521 S C 1.738 176.455 174.600 0.195 0.000 1.007 521 S CA 1.351 59.685 58.200 0.223 0.000 0.965 521 S CB -0.562 62.902 63.200 0.440 0.000 0.773 521 S HN 0.447 nan 8.310 nan 0.000 0.504 522 L N 0.880 122.185 121.223 0.137 0.000 2.313 522 L HA 0.191 4.531 4.340 0.000 0.000 0.214 522 L C 0.305 177.211 176.870 0.059 0.000 1.119 522 L CA -0.001 54.903 54.840 0.108 0.000 0.809 522 L CB -0.265 41.839 42.059 0.075 0.000 0.933 522 L HN 0.301 nan 8.230 nan 0.000 0.449 523 I N 1.020 121.614 120.570 0.041 0.000 2.668 523 I HA 0.049 4.219 4.170 0.000 0.000 0.285 523 I C 1.426 177.564 176.117 0.035 0.000 1.168 523 I CA 1.080 62.391 61.300 0.019 0.000 1.424 523 I CB -0.312 37.690 38.000 0.005 0.000 1.377 523 I HN 0.364 nan 8.210 nan 0.000 0.560 524 G N 4.604 113.410 108.800 0.010 0.000 2.195 524 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 524 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 524 G C 0.454 175.299 174.900 -0.091 0.000 0.990 524 G CA -0.057 45.046 45.100 0.005 0.000 0.639 524 G HN 0.568 nan 8.290 nan 0.000 0.514 525 T N 4.509 119.000 114.554 -0.106 0.000 2.853 525 T HA 0.462 4.812 4.350 0.000 0.000 0.298 525 T C -1.969 172.576 174.700 -0.259 0.000 0.978 525 T CA -0.057 61.891 62.100 -0.253 0.000 1.152 525 T CB 1.635 70.463 68.868 -0.068 0.000 0.914 525 T HN 0.269 nan 8.240 nan 0.000 0.539 526 P HA 0.311 nan 4.420 nan 0.000 0.275 526 P C -0.997 176.248 177.300 -0.092 0.000 1.227 526 P CA -0.421 62.538 63.100 -0.235 0.000 0.781 526 P CB 0.672 32.194 31.700 -0.297 0.000 0.906 527 V N 2.473 122.379 119.914 -0.014 0.000 2.380 527 V HA 0.339 4.459 4.120 0.000 0.000 0.286 527 V C 1.261 177.380 176.094 0.041 0.000 1.015 527 V CA -0.337 61.978 62.300 0.025 0.000 0.834 527 V CB 0.849 32.680 31.823 0.014 0.000 1.009 527 V HN 0.646 nan 8.190 nan 0.000 0.428 528 A N 3.044 125.909 122.820 0.076 0.000 1.897 528 A HA 0.002 4.322 4.320 0.000 0.000 0.215 528 A C 0.945 178.525 177.584 -0.006 0.000 1.181 528 A CA 1.521 53.598 52.037 0.068 0.000 0.620 528 A CB -0.025 19.060 19.000 0.141 0.000 0.821 528 A HN 0.729 nan 8.150 nan 0.000 0.443 529 D N -1.978 118.394 120.400 -0.046 0.000 2.402 529 D HA 0.566 5.206 4.640 0.000 0.000 0.252 529 D C 0.597 176.795 176.300 -0.170 0.000 1.294 529 D CA 0.250 54.169 54.000 -0.134 0.000 0.948 529 D CB 1.258 41.906 40.800 -0.254 0.000 1.202 529 D HN 0.091 nan 8.370 nan 0.000 0.561 530 A N 4.095 126.760 122.820 -0.260 0.000 2.076 530 A HA -0.153 4.167 4.320 0.000 0.000 0.220 530 A C 1.852 179.244 177.584 -0.320 0.000 1.160 530 A CA 1.136 52.928 52.037 -0.408 0.000 0.653 530 A CB -0.127 18.290 19.000 -0.972 0.000 0.801 530 A HN 0.511 nan 8.150 nan 0.000 0.455 531 K N -1.128 119.121 120.400 -0.253 0.000 2.365 531 K HA 0.058 4.378 4.320 0.000 0.000 0.197 531 K C 0.167 176.615 176.600 -0.255 0.000 1.042 531 K CA 0.533 56.704 56.287 -0.192 0.000 0.987 531 K CB 0.125 32.546 32.500 -0.132 0.000 0.779 531 K HN 0.325 nan 8.250 nan 0.000 0.484 532 R N 0.879 121.154 120.500 -0.375 0.000 2.653 532 R HA 0.129 4.469 4.340 0.000 0.000 0.269 532 R C -2.602 173.303 176.300 -0.659 0.000 1.603 532 R CA -1.056 54.554 56.100 -0.817 0.000 1.671 532 R CB 1.264 31.378 30.300 -0.310 0.000 1.300 532 R HN -0.051 nan 8.270 nan 0.000 0.668 533 P HA 0.001 nan 4.420 nan 0.000 0.225 533 P C 0.821 178.095 177.300 -0.042 0.000 1.813 533 P CA 0.068 63.065 63.100 -0.172 0.000 1.013 533 P CB 0.897 32.540 31.700 -0.096 0.000 1.961 534 V N 2.238 122.125 119.914 -0.046 0.000 2.626 534 V HA -0.238 3.882 4.120 0.000 0.000 0.252 534 V C 1.919 177.960 176.094 -0.088 0.000 1.067 534 V CA 2.051 64.367 62.300 0.028 0.000 1.081 534 V CB -0.598 31.160 31.823 -0.108 0.000 0.686 534 V HN 0.160 nan 8.190 nan 0.000 0.468 535 E N 0.389 120.593 120.200 0.007 0.000 2.072 535 E HA -0.154 4.196 4.350 0.000 0.000 0.191 535 E C 1.968 178.667 176.600 0.165 0.000 0.985 535 E CA 1.862 58.369 56.400 0.179 0.000 0.801 535 E CB -0.321 29.566 29.700 0.311 0.000 0.750 535 E HN 0.667 nan 8.360 nan 0.000 0.452 536 I N 0.546 121.169 120.570 0.088 0.000 2.226 536 I HA -0.275 3.895 4.170 0.000 0.000 0.245 536 I C 2.125 178.249 176.117 0.012 0.000 1.100 536 I CA 0.995 62.340 61.300 0.074 0.000 1.374 536 I CB -0.255 37.778 38.000 0.055 0.000 1.057 536 I HN 0.107 nan 8.210 nan 0.000 0.413 537 L N 0.123 121.315 121.223 -0.053 0.000 2.046 537 L HA -0.213 4.127 4.340 0.000 0.000 0.208 537 L C 2.784 179.535 176.870 -0.199 0.000 1.077 537 L CA 1.412 56.114 54.840 -0.230 0.000 0.747 537 L CB -0.624 41.347 42.059 -0.147 0.000 0.896 537 L HN 0.195 nan 8.230 nan 0.000 0.432 538 R N -0.692 119.690 120.500 -0.196 0.000 2.083 538 R HA -0.153 4.187 4.340 0.000 0.000 0.237 538 R C 2.317 178.650 176.300 0.056 0.000 1.137 538 R CA 2.004 57.952 56.100 -0.255 0.000 0.951 538 R CB -0.642 29.087 30.300 -0.951 0.000 0.851 538 R HN 0.310 nan 8.270 nan 0.000 0.434 539 T N 0.448 115.083 114.554 0.135 0.000 2.737 539 T HA -0.072 4.278 4.350 0.000 0.000 0.265 539 T C 1.971 176.822 174.700 0.253 0.000 1.038 539 T CA 1.224 63.478 62.100 0.258 0.000 1.144 539 T CB -0.088 68.995 68.868 0.357 0.000 0.866 539 T HN -0.016 nan 8.240 nan 0.000 0.434 540 V N 1.056 121.076 119.914 0.177 0.000 2.295 540 V HA -0.213 3.907 4.120 0.000 0.000 0.246 540 V C 2.134 178.351 176.094 0.205 0.000 1.049 540 V CA 1.802 64.223 62.300 0.202 0.000 1.024 540 V CB -0.723 31.112 31.823 0.020 0.000 0.648 540 V HN 0.657 nan 8.190 nan 0.000 0.447 541 H N 0.257 119.372 119.070 0.075 0.000 2.456 541 H HA -0.123 4.434 4.556 0.000 0.000 0.296 541 H C 2.466 177.658 175.328 -0.226 0.000 1.079 541 H CA 1.217 57.218 56.048 -0.079 0.000 1.322 541 H CB 0.026 29.643 29.762 -0.242 0.000 1.388 541 H HN 0.599 nan 8.280 nan 0.000 0.538 542 S N 0.412 116.086 115.700 -0.044 0.000 2.419 542 S HA -0.167 4.303 4.470 0.000 0.000 0.233 542 S C 1.572 176.083 174.600 -0.149 0.000 1.016 542 S CA 0.921 59.086 58.200 -0.058 0.000 0.974 542 S CB -0.503 62.699 63.200 0.003 0.000 0.786 542 S HN 0.276 nan 8.310 nan 0.000 0.492 543 F N 1.914 121.892 119.950 0.047 0.000 2.661 543 F HA 0.220 4.747 4.527 0.000 0.000 0.298 543 F C 0.944 176.721 175.800 -0.038 0.000 1.137 543 F CA 0.313 58.329 58.000 0.026 0.000 1.454 543 F CB -0.595 38.443 39.000 0.063 0.000 1.103 543 F HN 0.174 nan 8.300 nan 0.000 0.577 544 D N 0.134 120.571 120.400 0.062 0.000 2.828 544 D HA -0.149 4.491 4.640 0.000 0.000 0.241 544 D C -2.631 173.724 176.300 0.092 0.000 1.142 544 D CA -0.177 53.771 54.000 -0.086 0.000 0.755 544 D CB -0.566 39.943 40.800 -0.486 0.000 1.014 544 D HN 0.085 nan 8.370 nan 0.000 0.420 545 P HA 0.160 nan 4.420 nan 0.000 0.269 545 P C -0.238 177.147 177.300 0.142 0.000 1.209 545 P CA -0.538 62.657 63.100 0.159 0.000 0.776 545 P CB 1.172 32.972 31.700 0.167 0.000 0.876 546 C N 5.543 124.924 119.300 0.135 0.000 2.547 546 C HA 0.325 4.785 4.460 0.000 0.000 0.327 546 C C 1.272 176.345 174.990 0.139 0.000 1.076 546 C CA -0.485 58.612 59.018 0.132 0.000 1.390 546 C CB -1.027 26.797 27.740 0.141 0.000 1.918 546 C HN 0.469 nan 8.230 nan 0.000 0.438 547 I N 3.762 124.404 120.570 0.121 0.000 2.716 547 I HA 0.049 4.219 4.170 0.000 0.000 0.259 547 I C 2.479 178.677 176.117 0.135 0.000 1.172 547 I CA 1.409 62.791 61.300 0.137 0.000 1.478 547 I CB -1.543 36.544 38.000 0.145 0.000 1.104 547 I HN 0.763 nan 8.210 nan 0.000 0.439 548 A N 0.397 123.283 122.820 0.109 0.000 1.902 548 A HA -0.206 4.114 4.320 0.000 0.000 0.217 548 A C 2.602 180.266 177.584 0.133 0.000 1.181 548 A CA 1.708 53.803 52.037 0.097 0.000 0.623 548 A CB -1.160 17.883 19.000 0.073 0.000 0.818 548 A HN 0.456 nan 8.150 nan 0.000 0.443 549 C N -1.086 118.318 119.300 0.173 0.000 2.413 549 C HA -0.042 4.418 4.460 0.000 0.000 0.276 549 C C 3.013 178.206 174.990 0.339 0.000 1.236 549 C CA 0.992 60.163 59.018 0.255 0.000 1.735 549 C CB -1.527 26.383 27.740 0.284 0.000 2.031 549 C HN 0.703 nan 8.230 nan 0.000 0.474 550 G N -0.755 108.194 108.800 0.248 0.000 2.422 550 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 550 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 550 G C 1.551 176.544 174.900 0.156 0.000 1.140 550 G CA 1.384 46.623 45.100 0.231 0.000 0.775 550 G HN 0.442 nan 8.290 nan 0.000 0.545 551 V N 1.119 121.078 119.914 0.074 0.000 2.672 551 V HA 0.139 4.259 4.120 0.000 0.000 0.242 551 V C 1.122 176.879 176.094 -0.562 0.000 1.059 551 V CA 0.681 62.919 62.300 -0.103 0.000 1.081 551 V CB -0.673 31.232 31.823 0.136 0.000 0.752 551 V HN 0.750 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.075 119.070 0.008 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 552 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496