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 1wuh_1_L DATA FIRST_RESID 19 DATA SEQUENCE SSYSGPIVVD PVTRIEGHLR IEVEVENGKV KNAYSSSTLF RGLEIILKGR DATA SEQUENCE DPRDAQHFTQ RTCGVXTYTH ALASTRCVDN AVGVHIPKNA TYIRNLVLGA DATA SEQUENCE QYLHDHIVHF YHLHALDFVD VTAALKADPA KAAKVASSIS PRKTTAADLK DATA SEQUENCE AVQDKLKTFV ETGQLGPFTN AYFLGGHPAY YLDPETNLIA TAHYLEALRL DATA SEQUENCE QVKAARAMAV FGAKNPHTQF TVVGGVTCYD ALTPQRIAEF EALWKETKAF DATA SEQUENCE VDEVYIPDLL VVAAAYKDWT QYGGTDNFIT FGEFPKDEYD LNSRFFKPGV DATA SEQUENCE VFKRDFKNIK PFDKMQIEEH VRHSWYEGAE ARHPWKGQTQ PKYTDLHGDD DATA SEQUENCE RYSWMKAPRY MGEPMETGPL AQVLIAYSQG HPKVKAVTDA VLAKLGVGPE DATA SEQUENCE ALFSTLGRTA ARGIETAVIA EYVGVMLQEY KDNIAKGDNV ICAPWEMPKQ DATA SEQUENCE AEGVGFVNAP RGGLSHWIRI EDGKIGNFQL VVPSTWTLGP RCDKNKLSPV DATA SEQUENCE EASLIGTPVA DAKRPVEILR TVHSFDPXIA CGVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.636 174.600 0.059 0.000 1.055 19 S CA 0.000 58.224 58.200 0.039 0.000 1.107 19 S CB 0.000 63.218 63.200 0.030 0.000 0.593 20 S N 1.723 117.455 115.700 0.053 0.000 2.430 20 S HA 0.601 5.071 4.470 0.000 0.000 0.289 20 S C -0.488 174.160 174.600 0.080 0.000 1.143 20 S CA -0.506 57.735 58.200 0.068 0.000 1.067 20 S CB 0.431 63.654 63.200 0.038 0.000 0.964 20 S HN 0.372 nan 8.310 nan 0.000 0.485 21 Y N 3.335 123.632 120.300 -0.006 0.000 2.425 21 Y HA 0.412 4.962 4.550 0.000 0.000 0.331 21 Y C -0.139 175.758 175.900 -0.006 0.000 1.157 21 Y CA 0.215 58.311 58.100 -0.007 0.000 1.372 21 Y CB 0.611 39.066 38.460 -0.009 0.000 1.253 21 Y HN 0.734 nan 8.280 nan 0.000 0.536 22 S N 3.726 118.958 115.700 -0.781 0.000 2.532 22 S HA 0.861 5.332 4.470 0.000 0.000 0.299 22 S C -0.324 173.709 174.600 -0.944 0.000 1.105 22 S CA -0.110 57.720 58.200 -0.617 0.000 1.018 22 S CB 1.391 64.413 63.200 -0.297 0.000 1.021 22 S HN 1.276 nan 8.310 nan 0.000 0.483 23 G N 3.048 111.520 108.800 -0.546 0.000 2.369 23 G HA2 0.233 4.193 3.960 0.000 0.000 0.295 23 G HA3 0.233 4.193 3.960 0.000 0.000 0.295 23 G C -3.624 171.335 174.900 0.099 0.000 1.298 23 G CA -0.870 44.076 45.100 -0.256 0.000 0.940 23 G HN 0.469 nan 8.290 nan 0.000 0.536 24 P HA 0.645 nan 4.420 nan 0.000 0.276 24 P C -0.571 176.866 177.300 0.228 0.000 1.244 24 P CA -0.221 62.979 63.100 0.166 0.000 0.801 24 P CB 1.311 33.067 31.700 0.094 0.000 1.006 25 I N 0.587 121.241 120.570 0.141 0.000 2.619 25 I HA 0.335 4.505 4.170 0.000 0.000 0.292 25 I C -0.487 175.675 176.117 0.074 0.000 1.100 25 I CA -1.153 60.191 61.300 0.072 0.000 1.043 25 I CB 2.530 40.544 38.000 0.024 0.000 1.239 25 I HN -0.019 nan 8.210 nan 0.000 0.420 26 V N 6.298 126.251 119.914 0.064 0.000 2.555 26 V HA 0.463 4.583 4.120 0.000 0.000 0.302 26 V C -0.350 175.791 176.094 0.078 0.000 1.038 26 V CA -0.695 61.651 62.300 0.078 0.000 0.887 26 V CB 2.320 34.191 31.823 0.079 0.000 0.991 26 V HN 0.414 nan 8.190 nan 0.000 0.434 27 V N 3.455 123.424 119.914 0.092 0.000 2.325 27 V HA 0.554 4.674 4.120 0.000 0.000 0.280 27 V C -0.908 175.251 176.094 0.108 0.000 1.016 27 V CA -0.259 62.102 62.300 0.102 0.000 0.818 27 V CB 1.322 33.206 31.823 0.102 0.000 1.019 27 V HN 0.930 nan 8.190 nan 0.000 0.434 28 D N 5.511 125.975 120.400 0.108 0.000 2.365 28 D HA 0.426 5.066 4.640 0.000 0.000 0.235 28 D C -2.360 174.004 176.300 0.108 0.000 1.368 28 D CA -0.665 53.405 54.000 0.117 0.000 1.001 28 D CB 2.498 43.369 40.800 0.119 0.000 1.364 28 D HN 0.412 nan 8.370 nan 0.000 0.577 29 P HA 0.322 nan 4.420 nan 0.000 0.282 29 P C -0.401 176.967 177.300 0.114 0.000 1.249 29 P CA -0.586 62.593 63.100 0.132 0.000 0.806 29 P CB 1.290 33.074 31.700 0.140 0.000 0.984 30 V N 3.134 123.119 119.914 0.118 0.000 2.415 30 V HA 0.122 4.242 4.120 0.000 0.000 0.267 30 V C 1.301 177.469 176.094 0.123 0.000 1.042 30 V CA 0.065 62.425 62.300 0.100 0.000 1.000 30 V CB 0.019 31.892 31.823 0.084 0.000 1.015 30 V HN 0.871 nan 8.190 nan 0.000 0.478 31 T N 2.416 117.044 114.554 0.124 0.000 2.862 31 T HA 0.550 4.900 4.350 0.000 0.000 0.276 31 T C 0.544 175.366 174.700 0.203 0.000 0.974 31 T CA -0.768 61.402 62.100 0.116 0.000 0.966 31 T CB 0.652 69.553 68.868 0.055 0.000 1.072 31 T HN 0.615 nan 8.240 nan 0.000 0.538 32 R N -0.228 120.326 120.500 0.090 0.000 3.531 32 R HA -0.131 4.209 4.340 0.000 0.000 0.280 32 R C -0.097 176.218 176.300 0.024 0.000 1.130 32 R CA 0.864 56.956 56.100 -0.013 0.000 0.757 32 R CB -2.201 27.988 30.300 -0.185 0.000 1.218 32 R HN 0.810 nan 8.270 nan 0.000 0.454 33 I N -4.664 115.977 120.570 0.117 0.000 3.264 33 I HA 0.555 4.725 4.170 0.000 0.000 0.315 33 I C -0.083 176.081 176.117 0.078 0.000 1.154 33 I CA -1.232 60.153 61.300 0.141 0.000 0.962 33 I CB 1.894 40.006 38.000 0.186 0.000 1.265 33 I HN -0.223 nan 8.210 nan 0.000 0.463 34 E N 1.802 122.052 120.200 0.083 0.000 2.313 34 E HA 0.542 4.892 4.350 0.000 0.000 0.276 34 E C 0.184 176.786 176.600 0.004 0.000 1.031 34 E CA 1.088 57.512 56.400 0.040 0.000 0.857 34 E CB 1.098 30.841 29.700 0.071 0.000 1.040 34 E HN 1.025 nan 8.360 nan 0.000 0.408 35 G N 4.014 112.745 108.800 -0.115 0.000 2.681 35 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 35 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 35 G C -1.015 173.706 174.900 -0.298 0.000 1.353 35 G CA -0.218 44.738 45.100 -0.240 0.000 0.872 35 G HN 0.754 nan 8.290 nan 0.000 0.557 36 H N -0.736 118.408 119.070 0.123 0.000 2.725 36 H HA 0.599 5.155 4.556 0.000 0.000 0.283 36 H C -0.070 175.354 175.328 0.160 0.000 1.110 36 H CA -0.518 55.609 56.048 0.132 0.000 1.289 36 H CB 1.391 31.230 29.762 0.129 0.000 1.400 36 H HN 0.548 nan 8.280 nan 0.000 0.493 37 L N 2.762 124.122 121.223 0.229 0.000 2.346 37 L HA 0.482 4.822 4.340 0.000 0.000 0.276 37 L C -0.637 176.343 176.870 0.184 0.000 1.006 37 L CA -0.712 54.248 54.840 0.199 0.000 0.817 37 L CB 1.493 43.644 42.059 0.154 0.000 1.272 37 L HN 0.544 nan 8.230 nan 0.000 0.421 38 R N 5.712 126.323 120.500 0.186 0.000 2.343 38 R HA 0.577 4.917 4.340 0.000 0.000 0.320 38 R C -1.551 174.839 176.300 0.150 0.000 0.956 38 R CA -0.668 55.531 56.100 0.165 0.000 0.836 38 R CB 0.944 31.353 30.300 0.182 0.000 1.151 38 R HN 0.604 nan 8.270 nan 0.000 0.450 39 I N 4.064 124.711 120.570 0.127 0.000 2.354 39 I HA 0.283 4.453 4.170 0.000 0.000 0.292 39 I C -0.268 175.921 176.117 0.121 0.000 0.989 39 I CA -0.504 60.867 61.300 0.118 0.000 1.188 39 I CB 1.830 39.884 38.000 0.091 0.000 1.342 39 I HN 0.711 nan 8.210 nan 0.000 0.457 40 E N 5.800 126.086 120.200 0.144 0.000 2.176 40 E HA 0.592 4.942 4.350 0.000 0.000 0.267 40 E C -0.895 175.804 176.600 0.166 0.000 0.893 40 E CA -0.672 55.819 56.400 0.153 0.000 0.761 40 E CB 2.844 32.643 29.700 0.165 0.000 1.133 40 E HN 0.433 nan 8.360 nan 0.000 0.409 41 V N -0.528 119.461 119.914 0.125 0.000 3.040 41 V HA 0.560 4.680 4.120 0.000 0.000 0.312 41 V C -0.652 175.504 176.094 0.104 0.000 1.115 41 V CA -1.043 61.319 62.300 0.103 0.000 0.998 41 V CB 2.055 33.922 31.823 0.073 0.000 1.042 41 V HN 0.599 nan 8.190 nan 0.000 0.433 42 E N 1.331 121.580 120.200 0.080 0.000 2.166 42 E HA 0.681 5.031 4.350 0.000 0.000 0.275 42 E C -1.269 175.364 176.600 0.055 0.000 0.941 42 E CA -0.683 55.754 56.400 0.063 0.000 0.784 42 E CB 2.273 31.995 29.700 0.037 0.000 1.115 42 E HN 0.650 nan 8.360 nan 0.000 0.399 43 V N 2.698 122.656 119.914 0.072 0.000 2.513 43 V HA 0.367 4.487 4.120 0.000 0.000 0.299 43 V C -0.340 175.748 176.094 -0.011 0.000 1.035 43 V CA -0.688 61.657 62.300 0.075 0.000 0.889 43 V CB 1.671 33.627 31.823 0.221 0.000 0.988 43 V HN 0.697 nan 8.190 nan 0.000 0.440 44 E N 3.715 123.909 120.200 -0.011 0.000 2.241 44 E HA 0.397 4.747 4.350 0.000 0.000 0.263 44 E C -0.321 176.265 176.600 -0.024 0.000 0.882 44 E CA -0.565 55.809 56.400 -0.043 0.000 0.769 44 E CB 0.764 30.444 29.700 -0.033 0.000 1.185 44 E HN 0.663 nan 8.360 nan 0.000 0.415 45 N N 3.393 122.070 118.700 -0.038 0.000 2.735 45 N HA -0.218 4.522 4.740 0.000 0.000 0.248 45 N C 0.506 176.027 175.510 0.018 0.000 1.083 45 N CA 1.546 54.589 53.050 -0.012 0.000 0.703 45 N CB -1.376 37.105 38.487 -0.009 0.000 1.005 45 N HN 0.990 nan 8.380 nan 0.000 0.550 46 G N -1.531 107.298 108.800 0.049 0.000 2.143 46 G HA2 -0.339 3.621 3.960 0.000 0.000 0.249 46 G HA3 -0.339 3.621 3.960 0.000 0.000 0.249 46 G C -0.090 174.835 174.900 0.042 0.000 0.981 46 G CA 0.896 46.040 45.100 0.074 0.000 0.665 46 G HN 0.547 nan 8.290 nan 0.000 0.528 47 K N -0.324 120.092 120.400 0.028 0.000 2.469 47 K HA 0.584 4.904 4.320 0.000 0.000 0.254 47 K C -0.052 176.556 176.600 0.013 0.000 0.939 47 K CA -1.022 55.266 56.287 0.001 0.000 0.812 47 K CB 2.991 35.485 32.500 -0.009 0.000 1.301 47 K HN 0.019 nan 8.250 nan 0.000 0.433 48 V N 3.265 123.181 119.914 0.003 0.000 2.585 48 V HA -0.010 4.110 4.120 0.000 0.000 0.296 48 V C 1.362 177.458 176.094 0.003 0.000 1.035 48 V CA 0.524 62.832 62.300 0.014 0.000 1.084 48 V CB 0.778 32.609 31.823 0.014 0.000 0.953 48 V HN 0.836 nan 8.190 nan 0.000 0.483 49 K N 4.398 124.799 120.400 0.000 0.000 2.367 49 K HA 0.227 4.547 4.320 0.000 0.000 0.195 49 K C 0.520 177.100 176.600 -0.032 0.000 1.060 49 K CA 0.151 56.430 56.287 -0.013 0.000 1.022 49 K CB 0.478 32.971 32.500 -0.012 0.000 0.894 49 K HN 0.753 nan 8.250 nan 0.000 0.540 50 N N -0.672 118.005 118.700 -0.038 0.000 2.598 50 N HA 0.444 5.184 4.740 0.000 0.000 0.263 50 N C -2.221 173.223 175.510 -0.109 0.000 1.254 50 N CA -0.615 52.379 53.050 -0.094 0.000 0.863 50 N CB 2.217 40.657 38.487 -0.079 0.000 1.586 50 N HN 0.155 nan 8.380 nan 0.000 0.491 51 A N 1.698 124.351 122.820 -0.279 0.000 2.574 51 A HA 0.640 4.960 4.320 0.000 0.000 0.297 51 A C -2.268 174.984 177.584 -0.552 0.000 1.062 51 A CA -0.348 51.555 52.037 -0.224 0.000 0.686 51 A CB 0.993 19.931 19.000 -0.104 0.000 1.285 51 A HN 0.592 nan 8.150 nan 0.000 0.403 52 Y N 0.368 120.601 120.300 -0.112 0.000 2.406 52 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 52 Y C 0.569 176.455 175.900 -0.023 0.000 0.975 52 Y CA -0.443 57.530 58.100 -0.211 0.000 1.056 52 Y CB 2.659 40.853 38.460 -0.443 0.000 1.210 52 Y HN 0.590 nan 8.280 nan 0.000 0.448 53 S N 2.521 118.365 115.700 0.241 0.000 2.461 53 S HA 0.395 4.865 4.470 0.000 0.000 0.322 53 S C -0.659 174.112 174.600 0.285 0.000 1.063 53 S CA -0.391 57.937 58.200 0.213 0.000 1.120 53 S CB 0.217 63.490 63.200 0.122 0.000 0.968 53 S HN 0.577 nan 8.310 nan 0.000 0.467 54 S N 4.231 120.071 115.700 0.234 0.000 2.498 54 S HA 0.522 4.992 4.470 0.000 0.000 0.324 54 S C -0.508 174.213 174.600 0.202 0.000 1.071 54 S CA -0.559 57.760 58.200 0.198 0.000 1.113 54 S CB 0.577 63.898 63.200 0.201 0.000 0.976 54 S HN 0.618 nan 8.310 nan 0.000 0.462 55 S N 3.450 119.269 115.700 0.199 0.000 2.422 55 S HA 0.324 4.794 4.470 0.000 0.000 0.298 55 S C 1.021 175.930 174.600 0.516 0.000 1.118 55 S CA -0.591 57.791 58.200 0.302 0.000 1.083 55 S CB 1.121 64.485 63.200 0.272 0.000 0.971 55 S HN 0.879 nan 8.310 nan 0.000 0.478 56 T N 0.468 115.325 114.554 0.505 0.000 3.182 56 T HA 0.390 4.740 4.350 0.000 0.000 0.277 56 T C -0.133 174.838 174.700 0.453 0.000 1.013 56 T CA -0.298 62.150 62.100 0.579 0.000 0.900 56 T CB -0.367 68.730 68.868 0.381 0.000 1.098 56 T HN 0.349 nan 8.240 nan 0.000 0.543 57 L N 1.024 122.475 121.223 0.380 0.000 2.385 57 L HA 0.840 5.180 4.340 0.000 0.000 0.273 57 L C -1.746 175.107 176.870 -0.029 0.000 0.990 57 L CA -1.341 53.565 54.840 0.110 0.000 0.821 57 L CB 2.049 44.205 42.059 0.161 0.000 1.279 57 L HN 0.233 nan 8.230 nan 0.000 0.412 58 F N 4.377 123.966 119.950 -0.602 0.000 2.520 58 F HA 0.623 5.150 4.527 0.000 0.000 0.322 58 F C 0.518 176.087 175.800 -0.384 0.000 1.103 58 F CA -0.318 57.299 58.000 -0.638 0.000 0.926 58 F CB 1.862 40.009 39.000 -1.420 0.000 1.154 58 F HN 0.631 nan 8.300 nan 0.000 0.453 59 R N 2.427 122.385 120.500 -0.902 0.000 2.276 59 R HA 0.309 4.649 4.340 0.000 0.000 0.195 59 R C 0.609 176.360 176.300 -0.915 0.000 0.908 59 R CA 0.332 56.035 56.100 -0.660 0.000 1.083 59 R CB 0.492 30.591 30.300 -0.335 0.000 1.182 59 R HN 0.960 nan 8.270 nan 0.000 0.608 60 G N 1.796 109.772 108.800 -1.374 0.000 2.204 60 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 60 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 60 G C 0.552 175.298 174.900 -0.257 0.000 1.062 60 G CA 0.011 44.623 45.100 -0.813 0.000 0.798 60 G HN 0.154 nan 8.290 nan 0.000 0.496 61 L N -0.807 120.300 121.223 -0.193 0.000 2.127 61 L HA -0.103 4.237 4.340 0.000 0.000 0.211 61 L C 2.729 179.558 176.870 -0.068 0.000 1.089 61 L CA 2.120 56.907 54.840 -0.089 0.000 0.757 61 L CB -0.398 41.622 42.059 -0.064 0.000 0.899 61 L HN 0.493 nan 8.230 nan 0.000 0.434 62 E N 0.403 120.611 120.200 0.014 0.000 2.106 62 E HA -0.185 4.165 4.350 0.000 0.000 0.192 62 E C 2.243 178.864 176.600 0.035 0.000 0.984 62 E CA 1.066 57.501 56.400 0.058 0.000 0.806 62 E CB -0.065 29.721 29.700 0.143 0.000 0.750 62 E HN 0.494 nan 8.360 nan 0.000 0.458 63 I N 0.747 121.345 120.570 0.046 0.000 2.202 63 I HA -0.253 3.917 4.170 0.000 0.000 0.242 63 I C 2.279 178.386 176.117 -0.016 0.000 1.091 63 I CA 1.039 62.367 61.300 0.047 0.000 1.368 63 I CB -0.230 37.831 38.000 0.101 0.000 1.058 63 I HN 0.084 nan 8.210 nan 0.000 0.410 64 I N 0.576 121.114 120.570 -0.054 0.000 2.335 64 I HA -0.292 3.879 4.170 0.000 0.000 0.251 64 I C 2.340 178.315 176.117 -0.237 0.000 1.129 64 I CA 1.447 62.685 61.300 -0.103 0.000 1.402 64 I CB -0.229 37.735 38.000 -0.059 0.000 1.069 64 I HN 0.224 nan 8.210 nan 0.000 0.424 65 L N 0.443 121.498 121.223 -0.280 0.000 2.291 65 L HA -0.106 4.234 4.340 0.000 0.000 0.214 65 L C 1.340 178.084 176.870 -0.210 0.000 1.120 65 L CA 0.374 54.979 54.840 -0.391 0.000 0.799 65 L CB -0.366 41.464 42.059 -0.381 0.000 0.925 65 L HN 0.126 nan 8.230 nan 0.000 0.446 66 K N 0.392 120.734 120.400 -0.097 0.000 2.484 66 K HA 0.118 4.438 4.320 0.000 0.000 0.280 66 K C 1.118 177.690 176.600 -0.046 0.000 1.013 66 K CA 0.945 57.212 56.287 -0.033 0.000 1.029 66 K CB 0.310 32.811 32.500 0.001 0.000 0.902 66 K HN 0.197 nan 8.250 nan 0.000 0.481 67 G N 3.187 111.975 108.800 -0.020 0.000 2.199 67 G HA2 -0.295 3.666 3.960 0.000 0.000 0.254 67 G HA3 -0.295 3.666 3.960 0.000 0.000 0.254 67 G C 0.117 175.003 174.900 -0.022 0.000 0.982 67 G CA 0.274 45.366 45.100 -0.013 0.000 0.632 67 G HN 0.641 nan 8.290 nan 0.000 0.529 68 R N 0.410 120.874 120.500 -0.061 0.000 2.580 68 R HA 0.423 4.763 4.340 0.000 0.000 0.267 68 R C -0.149 176.142 176.300 -0.014 0.000 1.125 68 R CA -0.397 55.663 56.100 -0.067 0.000 1.188 68 R CB 0.309 30.492 30.300 -0.195 0.000 1.155 68 R HN 0.205 nan 8.270 nan 0.000 0.586 69 D N 1.050 121.461 120.400 0.019 0.000 2.417 69 D HA 0.034 4.674 4.640 0.000 0.000 0.250 69 D C -1.689 174.651 176.300 0.066 0.000 1.166 69 D CA -2.002 52.036 54.000 0.064 0.000 0.881 69 D CB 1.238 42.093 40.800 0.092 0.000 1.164 69 D HN 0.112 nan 8.370 nan 0.000 0.467 70 P HA -0.113 nan 4.420 nan 0.000 0.217 70 P C 1.077 178.426 177.300 0.081 0.000 1.148 70 P CA 1.130 64.287 63.100 0.095 0.000 0.828 70 P CB 0.190 31.960 31.700 0.117 0.000 0.783 71 R N -0.644 119.931 120.500 0.126 0.000 2.193 71 R HA -0.106 4.234 4.340 0.000 0.000 0.229 71 R C 1.238 177.627 176.300 0.149 0.000 1.110 71 R CA 1.151 57.333 56.100 0.136 0.000 0.988 71 R CB -0.602 29.837 30.300 0.231 0.000 0.871 71 R HN 0.254 nan 8.270 nan 0.000 0.458 72 D N 0.229 120.724 120.400 0.160 0.000 2.323 72 D HA 0.028 4.668 4.640 0.000 0.000 0.209 72 D C 1.650 178.077 176.300 0.212 0.000 0.973 72 D CA 0.664 54.826 54.000 0.270 0.000 0.874 72 D CB 0.052 41.020 40.800 0.280 0.000 0.930 72 D HN 0.182 nan 8.370 nan 0.000 0.521 73 A N 1.552 124.364 122.820 -0.013 0.000 1.883 73 A HA -0.289 4.031 4.320 0.000 0.000 0.217 73 A C 2.157 179.654 177.584 -0.144 0.000 1.186 73 A CA 2.077 53.983 52.037 -0.219 0.000 0.624 73 A CB -0.807 17.921 19.000 -0.455 0.000 0.822 73 A HN 0.395 nan 8.150 nan 0.000 0.444 74 Q N -1.075 118.626 119.800 -0.164 0.000 2.226 74 Q HA -0.242 4.099 4.340 0.000 0.000 0.204 74 Q C 1.642 177.488 176.000 -0.257 0.000 0.975 74 Q CA 2.024 57.694 55.803 -0.222 0.000 0.866 74 Q CB -0.752 27.780 28.738 -0.343 0.000 0.915 74 Q HN 0.832 nan 8.270 nan 0.000 0.440 75 H N -0.681 118.400 119.070 0.018 0.000 2.395 75 H HA -0.001 4.555 4.556 0.000 0.000 0.299 75 H C 1.226 176.486 175.328 -0.113 0.000 1.070 75 H CA 1.545 57.561 56.048 -0.053 0.000 1.356 75 H CB -0.009 29.716 29.762 -0.061 0.000 1.401 75 H HN 0.200 nan 8.280 nan 0.000 0.524 76 F N 0.388 120.300 119.950 -0.062 0.000 2.113 76 F HA -0.180 4.347 4.527 0.000 0.000 0.297 76 F C 2.822 178.518 175.800 -0.174 0.000 1.103 76 F CA 1.584 59.510 58.000 -0.124 0.000 1.248 76 F CB -0.720 38.185 39.000 -0.158 0.000 0.999 76 F HN 0.212 nan 8.300 nan 0.000 0.475 77 T N -2.349 112.204 114.554 -0.002 0.000 2.995 77 T HA -0.173 4.177 4.350 0.000 0.000 0.269 77 T C 1.807 176.473 174.700 -0.056 0.000 1.091 77 T CA 1.008 63.061 62.100 -0.080 0.000 1.128 77 T CB -0.483 68.362 68.868 -0.038 0.000 0.891 77 T HN 0.357 nan 8.240 nan 0.000 0.492 78 Q N 0.603 120.371 119.800 -0.055 0.000 2.181 78 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 78 Q C 1.810 177.675 176.000 -0.226 0.000 0.980 78 Q CA 1.101 56.851 55.803 -0.088 0.000 0.862 78 Q CB -0.042 28.593 28.738 -0.172 0.000 0.905 78 Q HN 0.332 nan 8.270 nan 0.000 0.429 79 R N -0.375 119.964 120.500 -0.267 0.000 2.328 79 R HA 0.033 4.373 4.340 0.000 0.000 0.200 79 R C 1.684 177.946 176.300 -0.063 0.000 0.983 79 R CA 0.678 56.677 56.100 -0.167 0.000 1.062 79 R CB -0.417 29.800 30.300 -0.138 0.000 0.956 79 R HN 0.231 nan 8.270 nan 0.000 0.479 80 T N -0.863 113.603 114.554 -0.148 0.000 2.720 80 T HA -0.133 4.217 4.350 0.000 0.000 0.268 80 T C 0.769 175.447 174.700 -0.036 0.000 1.037 80 T CA 1.284 63.267 62.100 -0.195 0.000 1.144 80 T CB -0.116 68.351 68.868 -0.668 0.000 0.864 80 T HN 0.376 nan 8.240 nan 0.000 0.444 81 C N -0.276 119.072 119.300 0.080 0.000 3.113 81 C HA 0.599 5.059 4.460 0.000 0.000 0.376 81 C C 1.242 176.424 174.990 0.321 0.000 1.077 81 C CA -0.510 58.623 59.018 0.192 0.000 1.253 81 C CB 1.027 28.894 27.740 0.212 0.000 1.637 81 C HN 0.480 nan 8.230 nan 0.000 0.535 82 G N 2.902 111.835 108.800 0.221 0.000 3.020 82 G HA2 0.340 4.300 3.960 0.000 0.000 0.217 82 G HA3 0.340 4.300 3.960 0.000 0.000 0.217 82 G C 0.477 175.414 174.900 0.062 0.000 1.144 82 G CA 0.446 45.594 45.100 0.080 0.000 0.760 82 G HN 0.737 nan 8.290 nan 0.000 0.548 86 Y N 0.633 121.056 120.300 0.206 0.000 3.035 86 Y HA -0.388 4.163 4.550 0.000 0.000 0.474 86 Y C 1.794 177.739 175.900 0.075 0.000 1.222 86 Y CA 3.693 61.889 58.100 0.160 0.000 2.575 86 Y CB -1.919 36.655 38.460 0.189 0.000 0.874 86 Y HN 0.999 nan 8.280 nan 0.000 0.516 87 T N -1.943 112.531 114.554 -0.133 0.000 2.699 87 T HA -0.290 4.060 4.350 0.000 0.000 0.268 87 T C 1.383 175.819 174.700 -0.440 0.000 1.036 87 T CA 2.060 63.934 62.100 -0.377 0.000 1.147 87 T CB -0.757 67.927 68.868 -0.307 0.000 0.862 87 T HN 0.771 nan 8.240 nan 0.000 0.446 88 H N 1.017 120.001 119.070 -0.142 0.000 2.436 88 H HA 0.356 4.912 4.556 0.000 0.000 0.294 88 H C 2.826 178.059 175.328 -0.157 0.000 1.048 88 H CA 1.056 57.040 56.048 -0.105 0.000 1.353 88 H CB -0.482 29.346 29.762 0.111 0.000 1.414 88 H HN 0.583 nan 8.280 nan 0.000 0.536 89 A N 1.394 124.182 122.820 -0.053 0.000 1.902 89 A HA -0.147 4.173 4.320 0.000 0.000 0.217 89 A C 2.468 179.892 177.584 -0.266 0.000 1.181 89 A CA 1.284 53.240 52.037 -0.135 0.000 0.623 89 A CB -0.713 18.253 19.000 -0.057 0.000 0.818 89 A HN 0.278 nan 8.150 nan 0.000 0.443 90 L N -0.312 120.638 121.223 -0.454 0.000 2.027 90 L HA -0.027 4.313 4.340 0.000 0.000 0.206 90 L C 2.677 179.301 176.870 -0.409 0.000 1.074 90 L CA 2.203 56.744 54.840 -0.498 0.000 0.745 90 L CB -0.815 40.781 42.059 -0.772 0.000 0.898 90 L HN 0.334 nan 8.230 nan 0.000 0.433 91 A N -1.564 120.953 122.820 -0.505 0.000 1.902 91 A HA -0.189 4.131 4.320 0.000 0.000 0.217 91 A C 2.422 179.724 177.584 -0.470 0.000 1.181 91 A CA 2.033 53.695 52.037 -0.626 0.000 0.623 91 A CB -0.983 17.366 19.000 -1.085 0.000 0.818 91 A HN 0.512 nan 8.150 nan 0.000 0.443 92 S N -0.699 114.847 115.700 -0.257 0.000 2.383 92 S HA -0.103 4.367 4.470 0.000 0.000 0.227 92 S C 2.062 176.637 174.600 -0.041 0.000 1.026 92 S CA 1.721 60.009 58.200 0.147 0.000 0.981 92 S CB -0.411 62.917 63.200 0.214 0.000 0.818 92 S HN 0.714 nan 8.310 nan 0.000 0.472 93 T N 2.014 116.470 114.554 -0.164 0.000 2.777 93 T HA -0.019 4.331 4.350 0.000 0.000 0.266 93 T C 1.880 176.442 174.700 -0.230 0.000 1.040 93 T CA 0.920 62.898 62.100 -0.204 0.000 1.141 93 T CB -0.147 68.582 68.868 -0.232 0.000 0.868 93 T HN 0.332 nan 8.240 nan 0.000 0.444 94 R N 0.165 120.512 120.500 -0.255 0.000 2.091 94 R HA -0.090 4.250 4.340 0.000 0.000 0.238 94 R C 2.869 178.989 176.300 -0.300 0.000 1.136 94 R CA 1.403 57.332 56.100 -0.285 0.000 0.959 94 R CB -0.916 29.205 30.300 -0.299 0.000 0.856 94 R HN 0.418 nan 8.270 nan 0.000 0.437 95 C N 0.175 119.313 119.300 -0.270 0.000 2.432 95 C HA -0.047 4.413 4.460 0.000 0.000 0.277 95 C C 2.573 177.461 174.990 -0.169 0.000 1.249 95 C CA 0.668 59.535 59.018 -0.253 0.000 1.725 95 C CB -0.653 26.971 27.740 -0.194 0.000 2.028 95 C HN 0.289 nan 8.230 nan 0.000 0.477 96 V N 1.338 121.175 119.914 -0.128 0.000 2.453 96 V HA -0.114 4.006 4.120 0.000 0.000 0.247 96 V C 2.285 178.232 176.094 -0.246 0.000 1.048 96 V CA 2.279 64.492 62.300 -0.146 0.000 1.049 96 V CB -0.791 30.951 31.823 -0.134 0.000 0.672 96 V HN 0.497 nan 8.190 nan 0.000 0.457 97 D N 0.473 120.700 120.400 -0.288 0.000 2.126 97 D HA -0.232 4.408 4.640 0.000 0.000 0.190 97 D C 2.112 178.304 176.300 -0.179 0.000 1.001 97 D CA 1.713 55.543 54.000 -0.283 0.000 0.841 97 D CB -0.529 40.112 40.800 -0.265 0.000 0.949 97 D HN 0.475 nan 8.370 nan 0.000 0.446 98 N N 0.640 119.210 118.700 -0.217 0.000 2.084 98 N HA -0.163 4.577 4.740 0.000 0.000 0.190 98 N C 1.748 177.248 175.510 -0.018 0.000 1.030 98 N CA 1.547 54.498 53.050 -0.165 0.000 0.849 98 N CB 0.020 38.344 38.487 -0.272 0.000 1.012 98 N HN 0.089 nan 8.380 nan 0.000 0.423 99 A N 0.949 123.742 122.820 -0.046 0.000 1.933 99 A HA -0.093 4.227 4.320 0.000 0.000 0.218 99 A C 2.293 179.893 177.584 0.026 0.000 1.175 99 A CA 1.845 53.881 52.037 -0.000 0.000 0.628 99 A CB -0.749 18.247 19.000 -0.006 0.000 0.814 99 A HN 0.346 nan 8.150 nan 0.000 0.444 100 V N -3.438 116.479 119.914 0.005 0.000 3.541 100 V HA 0.459 4.579 4.120 0.000 0.000 0.267 100 V C 1.367 177.528 176.094 0.113 0.000 1.213 100 V CA 0.873 63.220 62.300 0.078 0.000 1.149 100 V CB -0.963 30.911 31.823 0.085 0.000 0.822 100 V HN 1.570 nan 8.190 nan 0.000 0.462 101 G N 0.094 108.957 108.800 0.105 0.000 2.198 101 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 101 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 101 G C 0.084 175.072 174.900 0.147 0.000 1.025 101 G CA 0.435 45.618 45.100 0.139 0.000 0.769 101 G HN 1.251 nan 8.290 nan 0.000 0.507 102 V N 1.353 121.335 119.914 0.115 0.000 2.607 102 V HA 0.529 4.649 4.120 0.000 0.000 0.289 102 V C 0.327 176.469 176.094 0.080 0.000 1.053 102 V CA -0.874 61.511 62.300 0.142 0.000 0.996 102 V CB 0.894 32.773 31.823 0.094 0.000 0.995 102 V HN 0.371 nan 8.190 nan 0.000 0.476 103 H N 7.442 126.582 119.070 0.117 0.000 2.661 103 H HA 0.346 4.902 4.556 0.000 0.000 0.290 103 H C 0.262 175.642 175.328 0.086 0.000 1.082 103 H CA -0.301 55.824 56.048 0.128 0.000 1.234 103 H CB 1.092 30.865 29.762 0.018 0.000 1.387 103 H HN 0.756 nan 8.280 nan 0.000 0.476 104 I N 1.109 121.757 120.570 0.130 0.000 2.882 104 I HA 0.331 4.501 4.170 0.000 0.000 0.286 104 I C -2.413 173.744 176.117 0.068 0.000 1.139 104 I CA -2.071 59.272 61.300 0.071 0.000 1.379 104 I CB 0.309 38.312 38.000 0.005 0.000 1.410 104 I HN 0.144 nan 8.210 nan 0.000 0.594 105 P HA 0.131 nan 4.420 nan 0.000 0.270 105 P C 0.011 177.319 177.300 0.015 0.000 1.223 105 P CA -0.335 62.794 63.100 0.048 0.000 0.785 105 P CB 0.542 32.275 31.700 0.054 0.000 0.923 106 K N 0.923 121.331 120.400 0.013 0.000 2.074 106 K HA -0.187 4.133 4.320 0.000 0.000 0.209 106 K C 1.518 178.097 176.600 -0.034 0.000 1.048 106 K CA 1.520 57.773 56.287 -0.056 0.000 0.926 106 K CB -0.322 32.188 32.500 0.018 0.000 0.713 106 K HN 0.407 nan 8.250 nan 0.000 0.444 107 N N 0.726 119.498 118.700 0.119 0.000 2.188 107 N HA -0.111 4.629 4.740 0.000 0.000 0.184 107 N C 1.677 177.197 175.510 0.016 0.000 1.018 107 N CA 1.189 54.361 53.050 0.203 0.000 0.858 107 N CB -0.222 38.395 38.487 0.215 0.000 0.989 107 N HN 0.189 nan 8.380 nan 0.000 0.426 108 A N 0.355 123.167 122.820 -0.014 0.000 1.930 108 A HA -0.094 4.226 4.320 0.000 0.000 0.217 108 A C 2.369 179.924 177.584 -0.048 0.000 1.175 108 A CA 1.753 53.768 52.037 -0.037 0.000 0.627 108 A CB -0.953 18.031 19.000 -0.027 0.000 0.815 108 A HN 0.252 nan 8.150 nan 0.000 0.443 109 T N -1.133 113.368 114.554 -0.089 0.000 2.708 109 T HA -0.161 4.189 4.350 0.000 0.000 0.266 109 T C 1.709 176.336 174.700 -0.122 0.000 1.037 109 T CA 1.790 63.817 62.100 -0.120 0.000 1.146 109 T CB -0.474 68.276 68.868 -0.197 0.000 0.865 109 T HN 0.606 nan 8.240 nan 0.000 0.435 110 Y N 0.806 121.037 120.300 -0.115 0.000 2.145 110 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 110 Y C 2.338 178.003 175.900 -0.392 0.000 1.145 110 Y CA 0.771 58.721 58.100 -0.249 0.000 1.148 110 Y CB -0.357 37.896 38.460 -0.345 0.000 0.981 110 Y HN 0.150 nan 8.280 nan 0.000 0.507 111 I N -0.216 120.156 120.570 -0.330 0.000 2.226 111 I HA -0.310 3.860 4.170 0.000 0.000 0.245 111 I C 2.353 178.457 176.117 -0.021 0.000 1.100 111 I CA 1.335 62.395 61.300 -0.401 0.000 1.374 111 I CB -0.389 37.347 38.000 -0.440 0.000 1.057 111 I HN 0.149 nan 8.210 nan 0.000 0.413 112 R N 0.718 121.305 120.500 0.145 0.000 2.091 112 R HA -0.163 4.177 4.340 0.000 0.000 0.238 112 R C 2.046 178.552 176.300 0.344 0.000 1.136 112 R CA 1.873 58.182 56.100 0.350 0.000 0.959 112 R CB -0.584 29.858 30.300 0.236 0.000 0.856 112 R HN 0.527 nan 8.270 nan 0.000 0.437 113 N N 0.383 119.221 118.700 0.231 0.000 2.188 113 N HA -0.113 4.627 4.740 0.000 0.000 0.184 113 N C 1.826 177.533 175.510 0.329 0.000 1.018 113 N CA 0.720 53.986 53.050 0.360 0.000 0.858 113 N CB -0.036 38.647 38.487 0.326 0.000 0.989 113 N HN 0.125 nan 8.380 nan 0.000 0.426 114 L N 0.624 121.910 121.223 0.105 0.000 2.056 114 L HA -0.127 4.213 4.340 0.000 0.000 0.207 114 L C 2.218 179.184 176.870 0.159 0.000 1.078 114 L CA 0.765 55.619 54.840 0.025 0.000 0.749 114 L CB -0.316 41.581 42.059 -0.270 0.000 0.901 114 L HN 0.042 nan 8.230 nan 0.000 0.433 115 V N -0.275 119.699 119.914 0.100 0.000 2.427 115 V HA -0.271 3.849 4.120 0.000 0.000 0.248 115 V C 2.330 178.564 176.094 0.233 0.000 1.051 115 V CA 1.447 63.756 62.300 0.015 0.000 1.048 115 V CB -0.357 31.232 31.823 -0.390 0.000 0.666 115 V HN 0.311 nan 8.190 nan 0.000 0.456 116 L N 1.360 122.891 121.223 0.513 0.000 2.056 116 L HA 0.020 4.360 4.340 0.000 0.000 0.207 116 L C 2.365 179.643 176.870 0.681 0.000 1.078 116 L CA 2.324 57.568 54.840 0.672 0.000 0.749 116 L CB -1.297 41.130 42.059 0.614 0.000 0.901 116 L HN 0.267 nan 8.230 nan 0.000 0.433 117 G N -0.999 108.185 108.800 0.640 0.000 2.440 117 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 117 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 117 G C 1.610 176.751 174.900 0.402 0.000 1.154 117 G CA 0.853 46.233 45.100 0.467 0.000 0.767 117 G HN 0.621 nan 8.290 nan 0.000 0.552 118 A N 0.286 123.314 122.820 0.347 0.000 1.933 118 A HA -0.097 4.223 4.320 0.000 0.000 0.218 118 A C 2.310 180.057 177.584 0.272 0.000 1.175 118 A CA 2.294 54.494 52.037 0.272 0.000 0.628 118 A CB -0.473 18.660 19.000 0.223 0.000 0.814 118 A HN 0.441 nan 8.150 nan 0.000 0.444 119 Q N -0.952 119.027 119.800 0.298 0.000 2.061 119 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 119 Q C 1.699 177.841 176.000 0.236 0.000 0.984 119 Q CA 2.251 58.211 55.803 0.262 0.000 0.846 119 Q CB -0.708 28.202 28.738 0.287 0.000 0.902 119 Q HN 0.690 nan 8.270 nan 0.000 0.421 120 Y N 0.112 120.503 120.300 0.152 0.000 2.165 120 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 120 Y C 2.010 177.903 175.900 -0.011 0.000 1.155 120 Y CA 1.654 59.743 58.100 -0.019 0.000 1.164 120 Y CB -0.135 38.379 38.460 0.089 0.000 0.978 120 Y HN 0.126 nan 8.280 nan 0.000 0.513 121 L N -1.376 120.035 121.223 0.314 0.000 2.027 121 L HA -0.260 4.080 4.340 0.000 0.000 0.206 121 L C 2.570 179.576 176.870 0.226 0.000 1.074 121 L CA 1.723 56.733 54.840 0.283 0.000 0.745 121 L CB -0.949 41.272 42.059 0.270 0.000 0.898 121 L HN 0.384 nan 8.230 nan 0.000 0.433 122 H N 0.296 119.442 119.070 0.127 0.000 2.290 122 H HA -0.241 4.315 4.556 0.000 0.000 0.298 122 H C 1.882 177.270 175.328 0.099 0.000 1.087 122 H CA 2.266 58.365 56.048 0.085 0.000 1.291 122 H CB 0.081 29.879 29.762 0.059 0.000 1.369 122 H HN 0.308 nan 8.280 nan 0.000 0.492 123 D N -0.262 120.194 120.400 0.093 0.000 2.084 123 D HA -0.155 4.485 4.640 0.000 0.000 0.194 123 D C 2.124 178.507 176.300 0.139 0.000 0.990 123 D CA 1.109 55.148 54.000 0.065 0.000 0.826 123 D CB -0.277 40.546 40.800 0.038 0.000 0.971 123 D HN 0.461 nan 8.370 nan 0.000 0.453 124 H N 0.113 119.258 119.070 0.124 0.000 2.389 124 H HA 0.042 4.598 4.556 0.000 0.000 0.299 124 H C 2.363 177.683 175.328 -0.014 0.000 1.081 124 H CA 0.454 56.590 56.048 0.147 0.000 1.345 124 H CB -0.349 29.579 29.762 0.276 0.000 1.393 124 H HN 0.267 nan 8.280 nan 0.000 0.520 125 I N -0.294 120.305 120.570 0.049 0.000 2.179 125 I HA -0.221 3.949 4.170 0.000 0.000 0.242 125 I C 2.295 178.366 176.117 -0.076 0.000 1.088 125 I CA 0.811 62.047 61.300 -0.107 0.000 1.357 125 I CB -0.200 37.818 38.000 0.030 0.000 1.051 125 I HN 0.018 nan 8.210 nan 0.000 0.409 126 V N 0.428 120.281 119.914 -0.102 0.000 2.407 126 V HA -0.321 3.799 4.120 0.000 0.000 0.248 126 V C 2.479 178.554 176.094 -0.032 0.000 1.055 126 V CA 2.015 64.286 62.300 -0.048 0.000 1.049 126 V CB -1.000 30.767 31.823 -0.093 0.000 0.662 126 V HN 0.534 nan 8.190 nan 0.000 0.455 127 H N -0.642 118.414 119.070 -0.023 0.000 2.293 127 H HA -0.225 4.331 4.556 0.000 0.000 0.300 127 H C 2.310 177.626 175.328 -0.020 0.000 1.082 127 H CA 2.409 58.460 56.048 0.005 0.000 1.308 127 H CB -0.198 29.608 29.762 0.074 0.000 1.375 127 H HN 0.441 nan 8.280 nan 0.000 0.495 128 F N 0.575 120.392 119.950 -0.222 0.000 2.069 128 F HA -0.292 4.235 4.527 0.000 0.000 0.298 128 F C 1.996 177.521 175.800 -0.458 0.000 1.113 128 F CA 1.755 59.547 58.000 -0.347 0.000 1.214 128 F CB -0.506 38.156 39.000 -0.564 0.000 0.978 128 F HN 0.096 nan 8.300 nan 0.000 0.474 129 Y N -0.715 119.345 120.300 -0.400 0.000 2.176 129 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 129 Y C 2.528 178.153 175.900 -0.457 0.000 1.122 129 Y CA 2.190 59.972 58.100 -0.530 0.000 1.128 129 Y CB -0.956 37.048 38.460 -0.761 0.000 1.005 129 Y HN 0.138 nan 8.280 nan 0.000 0.509 130 H N -1.581 117.437 119.070 -0.087 0.000 2.562 130 H HA 0.168 4.724 4.556 0.000 0.000 0.267 130 H C 1.549 176.826 175.328 -0.085 0.000 0.959 130 H CA 0.604 56.570 56.048 -0.137 0.000 1.204 130 H CB 0.325 29.944 29.762 -0.239 0.000 1.430 130 H HN 0.210 nan 8.280 nan 0.000 0.545 131 L N -1.076 120.053 121.223 -0.157 0.000 2.445 131 L HA 0.055 4.396 4.340 0.000 0.000 0.207 131 L C 2.043 178.631 176.870 -0.470 0.000 1.053 131 L CA 0.422 55.077 54.840 -0.308 0.000 0.841 131 L CB 0.033 41.883 42.059 -0.348 0.000 1.074 131 L HN 0.283 nan 8.230 nan 0.000 0.479 132 H N 0.623 119.307 119.070 -0.645 0.000 2.418 132 H HA 0.205 4.761 4.556 0.000 0.000 0.300 132 H C 2.069 177.227 175.328 -0.283 0.000 1.041 132 H CA 0.936 56.689 56.048 -0.492 0.000 1.364 132 H CB 0.354 29.855 29.762 -0.436 0.000 1.439 132 H HN 0.174 nan 8.280 nan 0.000 0.540 133 A N 0.772 123.423 122.820 -0.280 0.000 2.019 133 A HA -0.057 4.263 4.320 0.000 0.000 0.219 133 A C 2.357 179.916 177.584 -0.042 0.000 1.164 133 A CA 0.873 52.746 52.037 -0.273 0.000 0.644 133 A CB -0.839 17.928 19.000 -0.387 0.000 0.805 133 A HN 0.414 nan 8.150 nan 0.000 0.449 134 L N -0.335 120.913 121.223 0.043 0.000 2.549 134 L HA -0.128 4.212 4.340 0.000 0.000 0.229 134 L C 1.099 178.079 176.870 0.185 0.000 1.158 134 L CA 0.570 55.509 54.840 0.164 0.000 0.842 134 L CB -0.434 41.784 42.059 0.266 0.000 0.952 134 L HN 0.255 nan 8.230 nan 0.000 0.452 135 D N -0.465 119.894 120.400 -0.069 0.000 2.317 135 D HA -0.064 4.576 4.640 0.000 0.000 0.211 135 D C 1.423 177.147 176.300 -0.960 0.000 0.966 135 D CA 1.207 54.957 54.000 -0.418 0.000 0.876 135 D CB 0.221 40.620 40.800 -0.668 0.000 0.927 135 D HN 0.332 nan 8.370 nan 0.000 0.519 136 F N -0.858 118.843 119.950 -0.414 0.000 2.819 136 F HA 0.178 4.705 4.527 0.000 0.000 0.325 136 F C 0.492 176.243 175.800 -0.083 0.000 1.041 136 F CA -0.217 57.441 58.000 -0.570 0.000 1.184 136 F CB 0.846 39.399 39.000 -0.744 0.000 1.019 136 F HN -0.339 nan 8.300 nan 0.000 0.590 137 V N 1.337 121.345 119.914 0.156 0.000 2.384 137 V HA 0.234 4.354 4.120 0.000 0.000 0.287 137 V C -0.773 175.132 176.094 -0.315 0.000 1.020 137 V CA -0.822 61.478 62.300 -0.000 0.000 0.850 137 V CB 1.512 33.280 31.823 -0.091 0.000 0.987 137 V HN -0.030 nan 8.190 nan 0.000 0.436 138 D N 4.243 124.359 120.400 -0.473 0.000 2.422 138 D HA 0.177 4.817 4.640 0.000 0.000 0.227 138 D C 0.908 176.691 176.300 -0.863 0.000 1.190 138 D CA 0.029 53.390 54.000 -1.066 0.000 0.905 138 D CB 1.571 42.073 40.800 -0.498 0.000 1.034 138 D HN 0.243 nan 8.370 nan 0.000 0.507 139 V N 3.319 122.522 119.914 -1.185 0.000 2.343 139 V HA -0.251 3.869 4.120 0.000 0.000 0.247 139 V C 2.571 178.403 176.094 -0.437 0.000 1.051 139 V CA 2.390 64.266 62.300 -0.708 0.000 1.036 139 V CB -0.792 30.478 31.823 -0.921 0.000 0.654 139 V HN 0.720 nan 8.190 nan 0.000 0.451 140 T N -1.130 113.232 114.554 -0.320 0.000 2.915 140 T HA -0.071 4.279 4.350 0.000 0.000 0.269 140 T C 1.844 176.480 174.700 -0.107 0.000 1.071 140 T CA 1.209 63.240 62.100 -0.113 0.000 1.132 140 T CB -0.403 68.489 68.868 0.040 0.000 0.878 140 T HN 0.462 nan 8.240 nan 0.000 0.479 141 A N 1.497 124.229 122.820 -0.147 0.000 2.121 141 A HA 0.466 4.786 4.320 0.000 0.000 0.218 141 A C 2.681 180.211 177.584 -0.089 0.000 1.154 141 A CA 1.231 53.212 52.037 -0.092 0.000 0.679 141 A CB -1.111 17.838 19.000 -0.086 0.000 0.795 141 A HN 0.701 nan 8.150 nan 0.000 0.458 142 A N -0.150 122.592 122.820 -0.129 0.000 2.070 142 A HA -0.010 4.310 4.320 0.000 0.000 0.220 142 A C 1.950 179.493 177.584 -0.068 0.000 1.159 142 A CA 1.237 53.212 52.037 -0.104 0.000 0.656 142 A CB -0.525 18.391 19.000 -0.140 0.000 0.800 142 A HN 0.504 nan 8.150 nan 0.000 0.453 143 L N -1.182 120.006 121.223 -0.058 0.000 2.291 143 L HA -0.090 4.250 4.340 0.000 0.000 0.214 143 L C 2.219 179.076 176.870 -0.021 0.000 1.120 143 L CA 1.039 55.861 54.840 -0.030 0.000 0.799 143 L CB -0.249 41.800 42.059 -0.016 0.000 0.925 143 L HN 0.306 nan 8.230 nan 0.000 0.446 144 K N 0.232 120.618 120.400 -0.024 0.000 2.426 144 K HA 0.160 4.480 4.320 0.000 0.000 0.193 144 K C 0.844 177.435 176.600 -0.015 0.000 1.028 144 K CA -0.035 56.243 56.287 -0.014 0.000 1.047 144 K CB 0.260 32.753 32.500 -0.011 0.000 0.821 144 K HN 0.188 nan 8.250 nan 0.000 0.513 145 A N 1.874 124.681 122.820 -0.022 0.000 2.386 145 A HA 0.024 4.344 4.320 0.000 0.000 0.248 145 A C -0.308 177.267 177.584 -0.015 0.000 1.082 145 A CA -0.322 51.702 52.037 -0.021 0.000 0.789 145 A CB 0.345 19.327 19.000 -0.031 0.000 1.025 145 A HN 0.104 nan 8.150 nan 0.000 0.490 146 D N 1.950 122.342 120.400 -0.013 0.000 2.339 146 D HA 0.250 4.891 4.640 0.000 0.000 0.241 146 D C -1.538 174.755 176.300 -0.012 0.000 1.183 146 D CA -1.971 52.023 54.000 -0.010 0.000 0.859 146 D CB 1.165 41.961 40.800 -0.007 0.000 1.067 146 D HN 0.163 nan 8.370 nan 0.000 0.484 147 P HA -0.073 nan 4.420 nan 0.000 0.221 147 P C 0.975 178.270 177.300 -0.008 0.000 1.150 147 P CA 0.638 63.731 63.100 -0.012 0.000 0.800 147 P CB 0.274 31.968 31.700 -0.009 0.000 0.787 148 A N 0.929 123.745 122.820 -0.006 0.000 1.898 148 A HA -0.158 4.162 4.320 0.000 0.000 0.216 148 A C 2.417 179.998 177.584 -0.004 0.000 1.181 148 A CA 1.691 53.726 52.037 -0.004 0.000 0.620 148 A CB -1.162 17.836 19.000 -0.002 0.000 0.819 148 A HN 0.125 nan 8.150 nan 0.000 0.442 149 K N -0.150 120.246 120.400 -0.006 0.000 2.057 149 K HA -0.106 4.214 4.320 0.000 0.000 0.207 149 K C 2.125 178.721 176.600 -0.008 0.000 1.049 149 K CA 1.280 57.563 56.287 -0.006 0.000 0.931 149 K CB -0.339 32.157 32.500 -0.006 0.000 0.714 149 K HN 0.344 nan 8.250 nan 0.000 0.440 150 A N 1.071 123.884 122.820 -0.012 0.000 1.902 150 A HA -0.106 4.214 4.320 0.000 0.000 0.217 150 A C 2.327 179.904 177.584 -0.012 0.000 1.181 150 A CA 1.874 53.901 52.037 -0.017 0.000 0.623 150 A CB -0.784 18.200 19.000 -0.028 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 A N -0.540 122.276 122.820 -0.007 0.000 1.933 151 A HA -0.147 4.173 4.320 0.000 0.000 0.218 151 A C 2.104 179.691 177.584 0.005 0.000 1.175 151 A CA 1.964 54.002 52.037 0.002 0.000 0.628 151 A CB -0.396 18.606 19.000 0.004 0.000 0.814 151 A HN 0.523 nan 8.150 nan 0.000 0.444 152 K N -0.553 119.848 120.400 0.001 0.000 2.026 152 K HA -0.078 4.242 4.320 0.000 0.000 0.208 152 K C 1.856 178.458 176.600 0.002 0.000 1.048 152 K CA 1.505 57.793 56.287 0.001 0.000 0.929 152 K CB -0.276 32.223 32.500 -0.001 0.000 0.713 152 K HN 0.268 nan 8.250 nan 0.000 0.439 153 V N 0.943 120.858 119.914 0.001 0.000 2.295 153 V HA -0.270 3.850 4.120 0.000 0.000 0.246 153 V C 2.264 178.366 176.094 0.012 0.000 1.049 153 V CA 2.059 64.361 62.300 0.003 0.000 1.024 153 V CB -0.706 31.117 31.823 0.001 0.000 0.648 153 V HN 0.421 nan 8.190 nan 0.000 0.447 154 A N -0.415 122.416 122.820 0.018 0.000 1.940 154 A HA -0.209 4.111 4.320 0.000 0.000 0.219 154 A C 2.426 180.033 177.584 0.039 0.000 1.176 154 A CA 2.288 54.352 52.037 0.045 0.000 0.631 154 A CB -0.636 18.398 19.000 0.056 0.000 0.814 154 A HN 0.516 nan 8.150 nan 0.000 0.446 155 S N 0.009 115.722 115.700 0.022 0.000 2.481 155 S HA -0.076 4.394 4.470 0.000 0.000 0.231 155 S C 2.124 176.725 174.600 0.003 0.000 0.996 155 S CA 1.198 59.405 58.200 0.012 0.000 0.942 155 S CB -0.226 62.978 63.200 0.008 0.000 0.768 155 S HN 0.884 nan 8.310 nan 0.000 0.520 156 S N 1.900 117.602 115.700 0.003 0.000 2.496 156 S HA 0.075 4.545 4.470 0.000 0.000 0.224 156 S C 1.608 176.203 174.600 -0.008 0.000 0.996 156 S CA 0.321 58.519 58.200 -0.004 0.000 0.927 156 S CB -0.619 62.578 63.200 -0.004 0.000 0.774 156 S HN 0.727 nan 8.310 nan 0.000 0.524 157 I N -1.807 118.761 120.570 -0.003 0.000 3.968 157 I HA 0.451 4.622 4.170 0.000 0.000 0.328 157 I C 0.418 176.521 176.117 -0.024 0.000 1.290 157 I CA -0.443 60.850 61.300 -0.011 0.000 1.163 157 I CB 0.430 38.429 38.000 -0.000 0.000 1.024 157 I HN 0.236 nan 8.210 nan 0.000 0.413 158 S N 1.014 116.701 115.700 -0.021 0.000 2.546 158 S HA 0.547 5.017 4.470 0.000 0.000 0.274 158 S C -2.157 172.422 174.600 -0.034 0.000 1.121 158 S CA -1.015 57.162 58.200 -0.039 0.000 0.887 158 S CB 1.775 64.950 63.200 -0.042 0.000 1.094 158 S HN -0.066 nan 8.310 nan 0.000 0.474 159 P HA 0.013 nan 4.420 nan 0.000 0.222 159 P C 0.154 177.435 177.300 -0.032 0.000 1.153 159 P CA 0.265 63.343 63.100 -0.035 0.000 0.798 159 P CB -0.051 31.625 31.700 -0.041 0.000 0.796 160 R N 1.663 122.138 120.500 -0.041 0.000 2.488 160 R HA 0.015 4.355 4.340 0.000 0.000 0.317 160 R C 0.180 176.473 176.300 -0.012 0.000 0.941 160 R CA 0.596 56.677 56.100 -0.032 0.000 1.076 160 R CB -0.008 30.260 30.300 -0.053 0.000 0.917 160 R HN 0.158 nan 8.270 nan 0.000 0.407 161 K N 2.667 123.064 120.400 -0.005 0.000 2.172 161 K HA 0.211 4.531 4.320 0.000 0.000 0.276 161 K C -0.492 176.117 176.600 0.016 0.000 1.013 161 K CA -0.355 55.934 56.287 0.004 0.000 0.913 161 K CB 1.880 34.380 32.500 0.000 0.000 1.055 161 K HN 0.424 nan 8.250 nan 0.000 0.461 162 T N 1.712 116.281 114.554 0.025 0.000 2.824 162 T HA 0.303 4.653 4.350 0.000 0.000 0.282 162 T C -0.033 174.680 174.700 0.022 0.000 0.993 162 T CA -0.775 61.346 62.100 0.035 0.000 0.967 162 T CB 1.510 70.413 68.868 0.058 0.000 0.960 162 T HN 0.711 nan 8.240 nan 0.000 0.441 163 T N -0.422 114.143 114.554 0.019 0.000 2.937 163 T HA 0.711 5.061 4.350 0.000 0.000 0.283 163 T C 1.711 176.416 174.700 0.009 0.000 1.012 163 T CA -0.375 61.732 62.100 0.011 0.000 0.997 163 T CB 1.209 70.083 68.868 0.009 0.000 1.136 163 T HN 0.453 nan 8.240 nan 0.000 0.551 164 A N 0.626 123.449 122.820 0.005 0.000 1.908 164 A HA 0.159 4.479 4.320 0.000 0.000 0.218 164 A C 2.588 180.174 177.584 0.003 0.000 1.181 164 A CA 2.022 54.060 52.037 0.002 0.000 0.627 164 A CB -1.594 17.407 19.000 0.001 0.000 0.818 164 A HN 1.267 nan 8.150 nan 0.000 0.445 165 A N -0.207 122.616 122.820 0.006 0.000 1.933 165 A HA -0.171 4.149 4.320 0.000 0.000 0.218 165 A C 1.770 179.360 177.584 0.009 0.000 1.175 165 A CA 1.805 53.846 52.037 0.007 0.000 0.628 165 A CB -0.554 18.451 19.000 0.007 0.000 0.814 165 A HN 0.480 nan 8.150 nan 0.000 0.444 166 D N 0.159 120.567 120.400 0.013 0.000 2.104 166 D HA -0.137 4.503 4.640 0.000 0.000 0.194 166 D C 1.891 178.200 176.300 0.015 0.000 0.994 166 D CA 1.295 55.306 54.000 0.019 0.000 0.830 166 D CB -0.276 40.541 40.800 0.028 0.000 0.959 166 D HN 0.467 nan 8.370 nan 0.000 0.452 167 L N 0.287 121.514 121.223 0.007 0.000 2.270 167 L HA -0.018 4.322 4.340 0.000 0.000 0.210 167 L C 2.407 179.273 176.870 -0.006 0.000 1.104 167 L CA 0.484 55.321 54.840 -0.005 0.000 0.804 167 L CB -0.178 41.871 42.059 -0.017 0.000 0.937 167 L HN -0.038 nan 8.230 nan 0.000 0.450 168 K N 0.944 121.343 120.400 -0.001 0.000 2.097 168 K HA -0.173 4.147 4.320 0.000 0.000 0.206 168 K C 2.131 178.733 176.600 0.004 0.000 1.049 168 K CA 1.254 57.541 56.287 0.000 0.000 0.933 168 K CB -0.019 32.482 32.500 0.002 0.000 0.717 168 K HN 0.248 nan 8.250 nan 0.000 0.442 169 A N 0.624 123.448 122.820 0.008 0.000 1.933 169 A HA -0.115 4.205 4.320 0.000 0.000 0.218 169 A C 2.199 179.791 177.584 0.012 0.000 1.175 169 A CA 1.644 53.689 52.037 0.012 0.000 0.628 169 A CB -0.601 18.408 19.000 0.015 0.000 0.814 169 A HN 0.172 nan 8.150 nan 0.000 0.444 170 V N -0.239 119.679 119.914 0.008 0.000 2.295 170 V HA -0.319 3.801 4.120 0.000 0.000 0.246 170 V C 2.698 178.790 176.094 -0.003 0.000 1.049 170 V CA 2.310 64.611 62.300 0.003 0.000 1.024 170 V CB -0.832 30.988 31.823 -0.005 0.000 0.648 170 V HN 0.728 nan 8.190 nan 0.000 0.447 171 Q N -0.427 119.368 119.800 -0.008 0.000 2.096 171 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 171 Q C 2.005 178.011 176.000 0.010 0.000 0.982 171 Q CA 2.027 57.825 55.803 -0.008 0.000 0.850 171 Q CB -0.109 28.622 28.738 -0.012 0.000 0.901 171 Q HN 0.641 nan 8.270 nan 0.000 0.422 172 D N 0.043 120.452 120.400 0.015 0.000 2.117 172 D HA -0.154 4.487 4.640 0.000 0.000 0.197 172 D C 1.732 178.056 176.300 0.041 0.000 0.987 172 D CA 1.128 55.143 54.000 0.025 0.000 0.829 172 D CB -0.076 40.737 40.800 0.022 0.000 0.961 172 D HN 0.068 nan 8.370 nan 0.000 0.460 173 K N 0.631 121.054 120.400 0.038 0.000 2.057 173 K HA -0.091 4.229 4.320 0.000 0.000 0.207 173 K C 1.982 178.635 176.600 0.090 0.000 1.049 173 K CA 0.540 56.861 56.287 0.057 0.000 0.931 173 K CB -0.541 31.980 32.500 0.036 0.000 0.714 173 K HN 0.052 nan 8.250 nan 0.000 0.440 174 L N 1.079 122.338 121.223 0.059 0.000 2.083 174 L HA -0.093 4.247 4.340 0.000 0.000 0.209 174 L C 2.110 179.066 176.870 0.143 0.000 1.083 174 L CA 1.818 56.709 54.840 0.086 0.000 0.752 174 L CB -0.446 41.615 42.059 0.002 0.000 0.899 174 L HN 0.160 nan 8.230 nan 0.000 0.433 175 K N -1.315 119.137 120.400 0.086 0.000 2.026 175 K HA -0.169 4.151 4.320 0.000 0.000 0.208 175 K C 1.918 178.574 176.600 0.093 0.000 1.048 175 K CA 1.933 58.264 56.287 0.075 0.000 0.929 175 K CB -0.209 32.317 32.500 0.043 0.000 0.713 175 K HN 0.396 nan 8.250 nan 0.000 0.439 176 T N 0.839 115.454 114.554 0.102 0.000 2.684 176 T HA -0.192 4.158 4.350 0.000 0.000 0.267 176 T C 1.418 176.196 174.700 0.130 0.000 1.036 176 T CA 1.638 63.796 62.100 0.098 0.000 1.148 176 T CB -0.402 68.523 68.868 0.095 0.000 0.863 176 T HN 0.282 nan 8.240 nan 0.000 0.436 177 F N 1.591 121.566 119.950 0.042 0.000 2.069 177 F HA -0.151 4.376 4.527 0.000 0.000 0.298 177 F C 2.298 178.136 175.800 0.064 0.000 1.113 177 F CA 1.082 59.119 58.000 0.061 0.000 1.214 177 F CB -0.503 38.551 39.000 0.091 0.000 0.978 177 F HN -0.099 nan 8.300 nan 0.000 0.474 178 V N 0.398 120.414 119.914 0.171 0.000 2.343 178 V HA -0.284 3.836 4.120 0.000 0.000 0.247 178 V C 2.094 178.177 176.094 -0.020 0.000 1.051 178 V CA 2.273 64.612 62.300 0.065 0.000 1.036 178 V CB -0.683 31.211 31.823 0.120 0.000 0.654 178 V HN 0.361 nan 8.190 nan 0.000 0.451 179 E N 0.158 120.359 120.200 0.002 0.000 2.338 179 E HA -0.149 4.201 4.350 0.000 0.000 0.197 179 E C 2.147 178.722 176.600 -0.041 0.000 1.007 179 E CA 1.356 57.749 56.400 -0.011 0.000 0.849 179 E CB -0.152 29.552 29.700 0.007 0.000 0.774 179 E HN 0.827 nan 8.360 nan 0.000 0.506 180 T N -3.015 111.490 114.554 -0.082 0.000 3.072 180 T HA 0.059 4.409 4.350 0.000 0.000 0.266 180 T C 1.694 176.326 174.700 -0.112 0.000 1.127 180 T CA 0.634 62.674 62.100 -0.100 0.000 1.107 180 T CB 0.117 68.904 68.868 -0.135 0.000 0.910 180 T HN 0.269 nan 8.240 nan 0.000 0.513 181 G N 1.100 109.828 108.800 -0.120 0.000 2.184 181 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 181 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 181 G C 0.083 174.906 174.900 -0.128 0.000 0.975 181 G CA 0.212 45.254 45.100 -0.097 0.000 0.642 181 G HN 0.648 nan 8.290 nan 0.000 0.536 182 Q N 0.187 119.860 119.800 -0.213 0.000 2.655 182 Q HA 0.557 4.897 4.340 0.000 0.000 0.228 182 Q C 1.468 177.230 176.000 -0.396 0.000 1.186 182 Q CA -0.477 55.183 55.803 -0.237 0.000 1.004 182 Q CB 0.455 29.062 28.738 -0.218 0.000 1.242 182 Q HN 0.486 nan 8.270 nan 0.000 0.558 183 L N 0.602 121.712 121.223 -0.189 0.000 2.552 183 L HA 0.025 4.365 4.340 0.000 0.000 0.227 183 L C 1.354 178.312 176.870 0.146 0.000 1.146 183 L CA 0.464 55.294 54.840 -0.017 0.000 0.858 183 L CB -0.690 41.445 42.059 0.126 0.000 0.969 183 L HN 0.870 nan 8.230 nan 0.000 0.451 184 G N 1.494 110.312 108.800 0.030 0.000 2.660 184 G HA2 -0.338 3.622 3.960 0.000 0.000 0.321 184 G HA3 -0.338 3.622 3.960 0.000 0.000 0.321 184 G C -1.458 173.408 174.900 -0.055 0.000 1.246 184 G CA 0.371 45.497 45.100 0.043 0.000 1.000 184 G HN 0.248 nan 8.290 nan 0.000 0.550 185 P HA 0.138 nan 4.420 nan 0.000 0.228 185 P C 1.174 178.274 177.300 -0.332 0.000 1.151 185 P CA 1.110 64.010 63.100 -0.334 0.000 0.770 185 P CB -0.178 31.230 31.700 -0.487 0.000 0.786 186 F N -1.513 118.502 119.950 0.109 0.000 2.727 186 F HA 0.150 4.677 4.527 0.000 0.000 0.302 186 F C 1.051 176.827 175.800 -0.040 0.000 1.097 186 F CA -0.307 57.725 58.000 0.053 0.000 1.330 186 F CB -1.525 37.581 39.000 0.177 0.000 1.084 186 F HN -0.315 nan 8.300 nan 0.000 0.578 187 T N 1.784 116.380 114.554 0.070 0.000 2.871 187 T HA -0.056 4.294 4.350 0.000 0.000 0.296 187 T C 0.762 175.442 174.700 -0.034 0.000 0.998 187 T CA 0.380 62.490 62.100 0.016 0.000 1.162 187 T CB -0.361 68.505 68.868 -0.003 0.000 0.947 187 T HN 0.472 nan 8.240 nan 0.000 0.536 188 N N -0.168 118.505 118.700 -0.045 0.000 2.708 188 N HA -0.207 4.533 4.740 0.000 0.000 0.251 188 N C 0.206 175.642 175.510 -0.124 0.000 1.123 188 N CA -0.028 52.990 53.050 -0.053 0.000 0.739 188 N CB -0.802 37.677 38.487 -0.013 0.000 1.113 188 N HN 0.851 nan 8.380 nan 0.000 0.561 189 A N -0.123 122.531 122.820 -0.278 0.000 2.555 189 A HA 0.017 4.337 4.320 0.000 0.000 0.233 189 A C 0.907 178.235 177.584 -0.427 0.000 1.060 189 A CA 0.234 51.927 52.037 -0.574 0.000 0.759 189 A CB 0.063 18.254 19.000 -1.348 0.000 0.995 189 A HN 0.449 nan 8.150 nan 0.000 0.506 190 Y N 0.889 120.954 120.300 -0.391 0.000 2.403 190 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 190 Y C 1.632 177.409 175.900 -0.206 0.000 1.143 190 Y CA 1.243 59.251 58.100 -0.153 0.000 1.257 190 Y CB -0.261 38.197 38.460 -0.003 0.000 0.984 190 Y HN 0.884 nan 8.280 nan 0.000 0.550 191 F N -1.058 118.745 119.950 -0.245 0.000 2.743 191 F HA 0.198 4.725 4.527 0.000 0.000 0.297 191 F C 0.359 176.044 175.800 -0.191 0.000 1.131 191 F CA -0.500 57.183 58.000 -0.527 0.000 1.426 191 F CB -1.075 37.304 39.000 -1.036 0.000 1.116 191 F HN -0.265 nan 8.300 nan 0.000 0.583 192 L N 2.090 123.224 121.223 -0.149 0.000 2.499 192 L HA 0.301 4.641 4.340 0.000 0.000 0.273 192 L C 1.472 178.367 176.870 0.042 0.000 1.195 192 L CA 0.865 55.707 54.840 0.002 0.000 0.882 192 L CB 0.090 42.109 42.059 -0.066 0.000 1.133 192 L HN 0.639 nan 8.230 nan 0.000 0.483 193 G N 1.902 110.739 108.800 0.062 0.000 2.195 193 G HA2 -0.056 3.904 3.960 0.000 0.000 0.246 193 G HA3 -0.056 3.904 3.960 0.000 0.000 0.246 193 G C 0.557 175.493 174.900 0.060 0.000 0.984 193 G CA -0.043 45.085 45.100 0.048 0.000 0.633 193 G HN 1.512 nan 8.290 nan 0.000 0.525 194 G N -1.085 107.767 108.800 0.087 0.000 2.705 194 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 194 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 194 G C -0.877 174.125 174.900 0.170 0.000 1.285 194 G CA 0.449 45.618 45.100 0.115 0.000 0.800 194 G HN 1.953 nan 8.290 nan 0.000 0.611 195 H N 2.833 121.975 119.070 0.121 0.000 3.099 195 H HA 0.409 4.965 4.556 0.000 0.000 0.342 195 H C -1.773 173.711 175.328 0.261 0.000 1.054 195 H CA -0.729 55.431 56.048 0.187 0.000 1.328 195 H CB 2.505 32.415 29.762 0.247 0.000 1.876 195 H HN 0.345 nan 8.280 nan 0.000 0.495 196 P HA -0.059 nan 4.420 nan 0.000 0.220 196 P C 0.934 178.529 177.300 0.492 0.000 1.148 196 P CA 1.153 64.438 63.100 0.308 0.000 0.803 196 P CB 0.153 31.941 31.700 0.147 0.000 0.782 197 A N -1.775 121.393 122.820 0.581 0.000 2.206 197 A HA -0.024 4.296 4.320 0.000 0.000 0.211 197 A C 0.434 178.017 177.584 -0.002 0.000 1.158 197 A CA 0.186 52.426 52.037 0.338 0.000 0.761 197 A CB -1.000 18.160 19.000 0.267 0.000 0.801 197 A HN 0.121 nan 8.150 nan 0.000 0.473 198 Y N -0.924 119.486 120.300 0.184 0.000 2.341 198 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 198 Y C 0.500 176.569 175.900 0.282 0.000 0.997 198 Y CA -0.219 57.975 58.100 0.156 0.000 1.149 198 Y CB 0.712 39.266 38.460 0.157 0.000 1.171 198 Y HN 0.269 nan 8.280 nan 0.000 0.494 199 Y N 0.892 121.311 120.300 0.198 0.000 2.444 199 Y HA 0.257 4.807 4.550 0.000 0.000 0.252 199 Y C 0.511 176.384 175.900 -0.044 0.000 1.091 199 Y CA -0.790 57.283 58.100 -0.044 0.000 1.276 199 Y CB -0.139 38.071 38.460 -0.417 0.000 1.170 199 Y HN 0.352 nan 8.280 nan 0.000 0.517 200 L N 2.209 123.541 121.223 0.181 0.000 2.461 200 L HA 0.099 4.439 4.340 0.000 0.000 0.272 200 L C 0.386 177.303 176.870 0.079 0.000 1.197 200 L CA -0.385 54.521 54.840 0.110 0.000 0.836 200 L CB 0.263 42.404 42.059 0.136 0.000 1.105 200 L HN 0.178 nan 8.230 nan 0.000 0.477 201 D N 1.897 122.322 120.400 0.042 0.000 2.377 201 D HA 0.140 4.780 4.640 0.000 0.000 0.245 201 D C -2.109 174.197 176.300 0.009 0.000 1.196 201 D CA -1.975 52.039 54.000 0.024 0.000 0.962 201 D CB 0.299 41.105 40.800 0.011 0.000 1.127 201 D HN 0.132 nan 8.370 nan 0.000 0.471 202 P HA -0.123 nan 4.420 nan 0.000 0.216 202 P C 0.874 178.157 177.300 -0.029 0.000 1.150 202 P CA 1.398 64.485 63.100 -0.021 0.000 0.837 202 P CB 0.172 31.861 31.700 -0.018 0.000 0.786 203 E N -1.264 118.924 120.200 -0.020 0.000 2.072 203 E HA -0.106 4.244 4.350 0.000 0.000 0.191 203 E C 1.973 178.556 176.600 -0.029 0.000 0.985 203 E CA 1.511 57.896 56.400 -0.025 0.000 0.801 203 E CB -1.365 28.325 29.700 -0.016 0.000 0.750 203 E HN 0.201 nan 8.360 nan 0.000 0.452 204 T N 0.378 114.924 114.554 -0.013 0.000 2.821 204 T HA -0.082 4.268 4.350 0.000 0.000 0.267 204 T C 1.466 176.157 174.700 -0.015 0.000 1.046 204 T CA 1.272 63.370 62.100 -0.004 0.000 1.139 204 T CB -0.377 68.504 68.868 0.022 0.000 0.871 204 T HN 0.203 nan 8.240 nan 0.000 0.454 205 N N 0.889 119.573 118.700 -0.027 0.000 2.104 205 N HA -0.081 4.659 4.740 0.000 0.000 0.190 205 N C 1.682 177.133 175.510 -0.100 0.000 1.024 205 N CA 0.728 53.737 53.050 -0.069 0.000 0.853 205 N CB -0.242 38.185 38.487 -0.100 0.000 1.008 205 N HN 0.132 nan 8.380 nan 0.000 0.424 206 L N 1.219 122.388 121.223 -0.090 0.000 2.046 206 L HA -0.039 4.301 4.340 0.000 0.000 0.208 206 L C 1.713 178.507 176.870 -0.127 0.000 1.077 206 L CA 1.378 56.159 54.840 -0.099 0.000 0.747 206 L CB -0.444 41.570 42.059 -0.075 0.000 0.896 206 L HN 0.204 nan 8.230 nan 0.000 0.432 207 I N -0.298 120.189 120.570 -0.138 0.000 2.163 207 I HA -0.324 3.846 4.170 0.000 0.000 0.243 207 I C 2.592 178.509 176.117 -0.333 0.000 1.085 207 I CA 1.385 62.524 61.300 -0.268 0.000 1.347 207 I CB -0.743 37.152 38.000 -0.175 0.000 1.044 207 I HN 0.356 nan 8.210 nan 0.000 0.408 208 A N 0.140 122.905 122.820 -0.092 0.000 1.933 208 A HA -0.184 4.136 4.320 0.000 0.000 0.218 208 A C 2.383 180.028 177.584 0.102 0.000 1.175 208 A CA 2.346 54.434 52.037 0.084 0.000 0.628 208 A CB -1.042 18.015 19.000 0.095 0.000 0.814 208 A HN 0.399 nan 8.150 nan 0.000 0.444 209 T N 0.271 114.808 114.554 -0.027 0.000 2.777 209 T HA 0.004 4.354 4.350 0.000 0.000 0.266 209 T C 2.250 176.972 174.700 0.037 0.000 1.040 209 T CA 1.469 63.541 62.100 -0.046 0.000 1.141 209 T CB -0.454 68.312 68.868 -0.170 0.000 0.868 209 T HN 0.596 nan 8.240 nan 0.000 0.444 210 A N 1.588 124.384 122.820 -0.039 0.000 1.908 210 A HA -0.220 4.100 4.320 0.000 0.000 0.218 210 A C 2.073 179.739 177.584 0.136 0.000 1.181 210 A CA 1.750 53.789 52.037 0.003 0.000 0.627 210 A CB -0.808 18.137 19.000 -0.090 0.000 0.818 210 A HN 0.517 nan 8.150 nan 0.000 0.445 211 H N -2.747 116.373 119.070 0.083 0.000 2.436 211 H HA -0.041 4.515 4.556 0.000 0.000 0.294 211 H C 1.780 176.986 175.328 -0.202 0.000 1.048 211 H CA 0.995 57.039 56.048 -0.006 0.000 1.353 211 H CB -0.781 29.009 29.762 0.047 0.000 1.414 211 H HN 0.735 nan 8.280 nan 0.000 0.536 212 Y N 1.443 121.728 120.300 -0.026 0.000 2.081 212 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 212 Y C 2.250 178.217 175.900 0.110 0.000 1.163 212 Y CA 1.553 59.679 58.100 0.042 0.000 1.135 212 Y CB -0.482 38.091 38.460 0.189 0.000 0.970 212 Y HN 0.045 nan 8.280 nan 0.000 0.498 213 L N 0.133 121.561 121.223 0.342 0.000 2.017 213 L HA -0.216 4.124 4.340 0.000 0.000 0.208 213 L C 2.590 179.494 176.870 0.057 0.000 1.073 213 L CA 1.886 56.842 54.840 0.193 0.000 0.745 213 L CB -0.682 41.467 42.059 0.151 0.000 0.894 213 L HN 0.323 nan 8.230 nan 0.000 0.432 214 E N 0.396 120.635 120.200 0.065 0.000 2.085 214 E HA -0.268 4.082 4.350 0.000 0.000 0.194 214 E C 2.190 178.710 176.600 -0.133 0.000 0.994 214 E CA 1.265 57.677 56.400 0.020 0.000 0.801 214 E CB -0.017 29.772 29.700 0.149 0.000 0.743 214 E HN 0.468 nan 8.360 nan 0.000 0.453 215 A N 0.793 123.500 122.820 -0.189 0.000 2.019 215 A HA -0.137 4.184 4.320 0.000 0.000 0.219 215 A C 2.143 179.642 177.584 -0.141 0.000 1.164 215 A CA 0.907 52.728 52.037 -0.359 0.000 0.644 215 A CB -0.550 18.185 19.000 -0.441 0.000 0.805 215 A HN 0.308 nan 8.150 nan 0.000 0.449 216 L N -1.174 119.986 121.223 -0.104 0.000 2.079 216 L HA -0.214 4.126 4.340 0.000 0.000 0.210 216 L C 2.865 179.634 176.870 -0.169 0.000 1.081 216 L CA 1.581 56.280 54.840 -0.234 0.000 0.752 216 L CB -0.398 41.503 42.059 -0.263 0.000 0.896 216 L HN 0.375 nan 8.230 nan 0.000 0.433 217 R N -0.821 119.590 120.500 -0.149 0.000 2.127 217 R HA -0.028 4.312 4.340 0.000 0.000 0.217 217 R C 2.167 178.365 176.300 -0.171 0.000 1.074 217 R CA 0.423 56.444 56.100 -0.132 0.000 0.991 217 R CB -0.203 30.038 30.300 -0.098 0.000 0.895 217 R HN 0.254 nan 8.270 nan 0.000 0.450 218 L N 2.205 123.258 121.223 -0.282 0.000 2.083 218 L HA -0.208 4.132 4.340 0.000 0.000 0.209 218 L C 1.977 178.699 176.870 -0.246 0.000 1.083 218 L CA 2.060 56.680 54.840 -0.366 0.000 0.752 218 L CB -0.592 40.979 42.059 -0.815 0.000 0.899 218 L HN 0.204 nan 8.230 nan 0.000 0.433 219 Q N -0.763 118.920 119.800 -0.195 0.000 2.226 219 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 219 Q C 1.835 177.883 176.000 0.079 0.000 0.975 219 Q CA 1.862 57.658 55.803 -0.012 0.000 0.866 219 Q CB -1.333 27.383 28.738 -0.037 0.000 0.915 219 Q HN 0.315 nan 8.270 nan 0.000 0.440 220 V N 0.984 120.884 119.914 -0.023 0.000 2.332 220 V HA -0.296 3.824 4.120 0.000 0.000 0.248 220 V C 2.177 178.238 176.094 -0.054 0.000 1.055 220 V CA 2.357 64.634 62.300 -0.038 0.000 1.038 220 V CB -0.543 31.244 31.823 -0.061 0.000 0.651 220 V HN 0.420 nan 8.190 nan 0.000 0.450 221 K N 0.065 120.423 120.400 -0.069 0.000 2.057 221 K HA -0.037 4.283 4.320 0.000 0.000 0.206 221 K C 2.325 178.883 176.600 -0.071 0.000 1.050 221 K CA 1.303 57.541 56.287 -0.081 0.000 0.935 221 K CB -0.423 32.018 32.500 -0.097 0.000 0.715 221 K HN 0.459 nan 8.250 nan 0.000 0.439 222 A N 1.496 124.302 122.820 -0.023 0.000 1.908 222 A HA -0.147 4.173 4.320 0.000 0.000 0.218 222 A C 2.340 179.925 177.584 0.001 0.000 1.181 222 A CA 1.966 54.022 52.037 0.033 0.000 0.627 222 A CB -0.668 18.416 19.000 0.140 0.000 0.818 222 A HN 0.339 nan 8.150 nan 0.000 0.445 223 A N -0.597 122.184 122.820 -0.066 0.000 1.929 223 A HA -0.076 4.244 4.320 0.000 0.000 0.216 223 A C 2.206 179.692 177.584 -0.162 0.000 1.176 223 A CA 1.436 53.315 52.037 -0.263 0.000 0.628 223 A CB -0.469 18.267 19.000 -0.440 0.000 0.816 223 A HN 0.540 nan 8.150 nan 0.000 0.444 224 R N -0.114 120.313 120.500 -0.121 0.000 2.105 224 R HA -0.163 4.177 4.340 0.000 0.000 0.239 224 R C 2.211 178.437 176.300 -0.123 0.000 1.135 224 R CA 1.474 57.508 56.100 -0.109 0.000 0.967 224 R CB -0.420 29.825 30.300 -0.092 0.000 0.861 224 R HN 0.437 nan 8.270 nan 0.000 0.442 225 A N 0.833 123.570 122.820 -0.139 0.000 1.948 225 A HA -0.219 4.101 4.320 0.000 0.000 0.220 225 A C 2.177 179.714 177.584 -0.078 0.000 1.177 225 A CA 1.860 53.790 52.037 -0.179 0.000 0.636 225 A CB -0.457 18.362 19.000 -0.301 0.000 0.815 225 A HN 0.395 nan 8.150 nan 0.000 0.449 226 M N -0.800 118.747 119.600 -0.087 0.000 2.229 226 M HA -0.091 4.389 4.480 0.000 0.000 0.264 226 M C 2.392 178.574 176.300 -0.197 0.000 1.063 226 M CA 1.303 56.525 55.300 -0.130 0.000 1.114 226 M CB -0.292 32.236 32.600 -0.120 0.000 1.387 226 M HN 0.459 nan 8.290 nan 0.000 0.420 227 A N -0.252 122.478 122.820 -0.149 0.000 2.066 227 A HA -0.014 4.306 4.320 0.000 0.000 0.218 227 A C 2.199 179.707 177.584 -0.127 0.000 1.157 227 A CA 0.815 52.779 52.037 -0.121 0.000 0.670 227 A CB -0.741 18.211 19.000 -0.080 0.000 0.804 227 A HN 0.274 nan 8.150 nan 0.000 0.453 228 V N -0.966 118.843 119.914 -0.174 0.000 2.282 228 V HA -0.263 3.857 4.120 0.000 0.000 0.249 228 V C 2.185 178.212 176.094 -0.111 0.000 1.057 228 V CA 2.274 64.463 62.300 -0.185 0.000 1.032 228 V CB -0.886 30.752 31.823 -0.309 0.000 0.645 228 V HN 0.605 nan 8.190 nan 0.000 0.447 229 F N 0.463 120.296 119.950 -0.194 0.000 2.582 229 F HA 0.333 4.860 4.527 0.000 0.000 0.290 229 F C 2.171 177.662 175.800 -0.515 0.000 1.115 229 F CA 0.451 58.245 58.000 -0.343 0.000 1.445 229 F CB -1.088 37.614 39.000 -0.496 0.000 1.126 229 F HN 0.180 nan 8.300 nan 0.000 0.574 230 G N -1.309 107.233 108.800 -0.430 0.000 3.233 230 G HA2 0.420 4.380 3.960 0.000 0.000 0.234 230 G HA3 0.420 4.380 3.960 0.000 0.000 0.234 230 G C 1.228 176.096 174.900 -0.053 0.000 1.137 230 G CA 0.595 45.350 45.100 -0.574 0.000 0.763 230 G HN 0.410 nan 8.290 nan 0.000 0.549 231 A N -0.378 122.430 122.820 -0.020 0.000 1.729 231 A HA -0.144 4.176 4.320 0.000 0.000 0.223 231 A C 0.758 178.355 177.584 0.022 0.000 0.557 231 A CA 1.767 53.831 52.037 0.045 0.000 1.140 231 A CB -1.619 17.447 19.000 0.111 0.000 1.438 231 A HN 1.368 nan 8.150 nan 0.000 0.713 232 K N -0.691 119.721 120.400 0.020 0.000 2.625 232 K HA 0.618 4.938 4.320 0.000 0.000 0.284 232 K C -1.151 175.451 176.600 0.003 0.000 0.984 232 K CA -0.089 56.204 56.287 0.009 0.000 0.865 232 K CB 0.923 33.443 32.500 0.034 0.000 1.468 232 K HN 0.779 nan 8.250 nan 0.000 0.407 233 N N 1.265 119.945 118.700 -0.034 0.000 2.310 233 N HA 0.477 5.217 4.740 0.000 0.000 0.292 233 N C -2.706 172.756 175.510 -0.080 0.000 1.049 233 N CA -1.175 51.838 53.050 -0.061 0.000 0.849 233 N CB 1.801 40.216 38.487 -0.121 0.000 1.532 233 N HN 0.493 nan 8.380 nan 0.000 0.479 234 P HA 0.282 nan 4.420 nan 0.000 0.276 234 P C -1.356 175.932 177.300 -0.020 0.000 1.244 234 P CA 0.267 63.285 63.100 -0.137 0.000 0.801 234 P CB 0.334 31.837 31.700 -0.328 0.000 1.006 235 H N -2.087 117.031 119.070 0.079 0.000 3.560 235 H HA -0.079 4.477 4.556 0.000 0.000 0.375 235 H C 0.011 175.422 175.328 0.138 0.000 1.149 235 H CA -0.117 56.000 56.048 0.115 0.000 1.205 235 H CB -1.383 28.430 29.762 0.086 0.000 1.496 235 H HN 0.631 nan 8.280 nan 0.000 0.405 236 T N 0.187 114.931 114.554 0.316 0.000 2.791 236 T HA 0.103 4.453 4.350 0.000 0.000 0.323 236 T C 0.671 175.570 174.700 0.332 0.000 1.082 236 T CA -0.164 62.125 62.100 0.314 0.000 1.084 236 T CB 1.967 71.073 68.868 0.398 0.000 0.992 236 T HN 0.648 nan 8.240 nan 0.000 0.547 237 Q N 0.953 120.973 119.800 0.367 0.000 3.712 237 Q HA 0.380 4.720 4.340 0.000 0.000 0.242 237 Q C -0.724 175.479 176.000 0.337 0.000 0.837 237 Q CA -0.540 55.436 55.803 0.289 0.000 0.826 237 Q CB 0.138 28.997 28.738 0.202 0.000 1.529 237 Q HN 0.879 nan 8.270 nan 0.000 0.405 238 F N -2.289 117.721 119.950 0.099 0.000 2.915 238 F HA 0.384 4.912 4.527 0.000 0.000 0.347 238 F C 0.126 175.964 175.800 0.063 0.000 1.104 238 F CA -0.425 57.615 58.000 0.067 0.000 1.126 238 F CB 0.456 39.476 39.000 0.033 0.000 1.145 238 F HN -0.012 nan 8.300 nan 0.000 0.541 239 T N 1.647 115.859 114.554 -0.570 0.000 2.875 239 T HA 0.712 5.062 4.350 0.000 0.000 0.284 239 T C -0.286 174.303 174.700 -0.185 0.000 0.995 239 T CA -0.266 61.536 62.100 -0.498 0.000 1.060 239 T CB 2.054 70.599 68.868 -0.538 0.000 0.967 239 T HN 0.506 nan 8.240 nan 0.000 0.476 240 V N -0.665 119.172 119.914 -0.129 0.000 3.130 240 V HA 0.706 4.826 4.120 0.000 0.000 0.310 240 V C -0.028 176.002 176.094 -0.106 0.000 1.158 240 V CA -1.467 60.810 62.300 -0.038 0.000 1.029 240 V CB 1.436 33.304 31.823 0.075 0.000 1.057 240 V HN 0.802 nan 8.190 nan 0.000 0.436 241 V N 2.617 122.441 119.914 -0.149 0.000 2.584 241 V HA 0.425 4.545 4.120 0.000 0.000 0.303 241 V C 1.734 177.639 176.094 -0.315 0.000 1.035 241 V CA 1.901 63.933 62.300 -0.447 0.000 1.172 241 V CB -0.222 31.003 31.823 -0.997 0.000 0.896 241 V HN 1.988 nan 8.190 nan 0.000 0.486 242 G N 2.762 111.386 108.800 -0.294 0.000 2.213 242 G HA2 0.089 4.049 3.960 0.000 0.000 0.236 242 G HA3 0.089 4.049 3.960 0.000 0.000 0.236 242 G C 0.671 175.577 174.900 0.010 0.000 0.991 242 G CA 0.070 45.145 45.100 -0.042 0.000 0.629 242 G HN 1.971 nan 8.290 nan 0.000 0.517 243 G N -1.917 106.861 108.800 -0.038 0.000 2.553 243 G HA2 0.592 4.552 3.960 0.000 0.000 0.106 243 G HA3 0.592 4.552 3.960 0.000 0.000 0.106 243 G C -0.295 174.566 174.900 -0.065 0.000 1.126 243 G CA 1.180 46.259 45.100 -0.035 0.000 1.075 243 G HN 1.943 nan 8.290 nan 0.000 0.472 244 V N -2.540 117.344 119.914 -0.050 0.000 3.160 244 V HA 0.881 5.001 4.120 0.000 0.000 0.310 244 V C 0.903 176.963 176.094 -0.057 0.000 1.181 244 V CA 0.799 63.077 62.300 -0.036 0.000 1.047 244 V CB 1.292 33.160 31.823 0.075 0.000 1.068 244 V HN 1.756 nan 8.190 nan 0.000 0.441 245 T N -2.769 111.789 114.554 0.006 0.000 3.001 245 T HA 0.069 4.420 4.350 0.000 0.000 0.251 245 T C 0.810 175.480 174.700 -0.050 0.000 1.040 245 T CA 0.812 62.912 62.100 -0.000 0.000 0.985 245 T CB -0.703 68.231 68.868 0.109 0.000 1.011 245 T HN 1.458 nan 8.240 nan 0.000 0.509 246 C N 2.124 121.406 119.300 -0.029 0.000 2.400 246 C HA 0.538 4.998 4.460 0.000 0.000 0.457 246 C C 1.378 176.325 174.990 -0.071 0.000 1.020 246 C CA -1.600 57.428 59.018 0.017 0.000 1.258 246 C CB -2.671 25.109 27.740 0.068 0.000 1.532 246 C HN 0.410 nan 8.230 nan 0.000 0.537 247 Y N 0.518 120.857 120.300 0.064 0.000 2.315 247 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 247 Y C 2.256 178.181 175.900 0.040 0.000 1.154 247 Y CA 2.169 60.296 58.100 0.046 0.000 1.229 247 Y CB -0.221 38.266 38.460 0.044 0.000 0.980 247 Y HN 0.582 nan 8.280 nan 0.000 0.540 248 D N -0.274 120.231 120.400 0.176 0.000 2.310 248 D HA -0.100 4.540 4.640 0.000 0.000 0.212 248 D C 2.041 178.410 176.300 0.116 0.000 0.965 248 D CA 0.902 54.983 54.000 0.135 0.000 0.879 248 D CB -0.143 40.733 40.800 0.128 0.000 0.921 248 D HN 0.277 nan 8.370 nan 0.000 0.510 249 A N -0.285 122.572 122.820 0.062 0.000 2.172 249 A HA -0.018 4.302 4.320 0.000 0.000 0.216 249 A C 2.099 179.655 177.584 -0.046 0.000 1.154 249 A CA 0.486 52.492 52.037 -0.052 0.000 0.701 249 A CB -0.491 18.241 19.000 -0.446 0.000 0.789 249 A HN 0.353 nan 8.150 nan 0.000 0.465 250 L N 0.326 121.556 121.223 0.010 0.000 2.492 250 L HA 0.008 4.348 4.340 0.000 0.000 0.223 250 L C 1.410 178.264 176.870 -0.027 0.000 1.132 250 L CA 0.622 55.450 54.840 -0.021 0.000 0.850 250 L CB -0.637 41.435 42.059 0.022 0.000 0.966 250 L HN 0.495 nan 8.230 nan 0.000 0.454 251 T N -3.545 111.030 114.554 0.035 0.000 2.913 251 T HA 0.157 4.507 4.350 0.000 0.000 0.297 251 T C -1.706 173.014 174.700 0.033 0.000 1.029 251 T CA -1.664 60.456 62.100 0.034 0.000 1.104 251 T CB 1.157 70.060 68.868 0.059 0.000 0.964 251 T HN -0.168 nan 8.240 nan 0.000 0.532 252 P HA -0.106 nan 4.420 nan 0.000 0.218 252 P C 1.425 178.757 177.300 0.054 0.000 1.148 252 P CA 1.086 64.198 63.100 0.019 0.000 0.822 252 P CB 0.048 31.750 31.700 0.005 0.000 0.784 253 Q N -0.864 118.970 119.800 0.058 0.000 2.046 253 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 253 Q C 2.338 178.396 176.000 0.097 0.000 0.975 253 Q CA 1.286 57.128 55.803 0.065 0.000 0.836 253 Q CB -0.535 28.234 28.738 0.052 0.000 0.896 253 Q HN 0.104 nan 8.270 nan 0.000 0.428 254 R N 0.320 120.899 120.500 0.133 0.000 2.092 254 R HA 0.003 4.343 4.340 0.000 0.000 0.231 254 R C 2.225 178.692 176.300 0.278 0.000 1.119 254 R CA 1.017 57.234 56.100 0.196 0.000 0.970 254 R CB -0.561 29.901 30.300 0.270 0.000 0.864 254 R HN 0.369 nan 8.270 nan 0.000 0.440 255 I N 0.612 121.357 120.570 0.292 0.000 2.226 255 I HA -0.252 3.918 4.170 0.000 0.000 0.245 255 I C 2.449 178.717 176.117 0.252 0.000 1.100 255 I CA 1.355 62.855 61.300 0.333 0.000 1.374 255 I CB -0.399 37.712 38.000 0.186 0.000 1.057 255 I HN 0.078 nan 8.210 nan 0.000 0.413 256 A N 0.083 122.997 122.820 0.157 0.000 1.933 256 A HA -0.253 4.067 4.320 0.000 0.000 0.218 256 A C 2.327 179.976 177.584 0.110 0.000 1.175 256 A CA 1.801 53.910 52.037 0.120 0.000 0.628 256 A CB -0.568 18.477 19.000 0.075 0.000 0.814 256 A HN 0.505 nan 8.150 nan 0.000 0.444 257 E N -1.221 119.038 120.200 0.099 0.000 2.047 257 E HA -0.193 4.157 4.350 0.000 0.000 0.191 257 E C 1.794 178.413 176.600 0.032 0.000 0.987 257 E CA 1.233 57.662 56.400 0.049 0.000 0.799 257 E CB -0.267 29.452 29.700 0.032 0.000 0.752 257 E HN 0.596 nan 8.360 nan 0.000 0.449 258 F N 1.989 121.872 119.950 -0.111 0.000 2.095 258 F HA -0.211 4.316 4.527 0.000 0.000 0.298 258 F C 2.309 178.119 175.800 0.017 0.000 1.104 258 F CA 2.227 60.118 58.000 -0.180 0.000 1.232 258 F CB -0.216 38.527 39.000 -0.429 0.000 0.987 258 F HN 0.066 nan 8.300 nan 0.000 0.475 259 E N 0.108 120.447 120.200 0.232 0.000 2.085 259 E HA -0.242 4.108 4.350 0.000 0.000 0.194 259 E C 2.204 178.913 176.600 0.183 0.000 0.994 259 E CA 1.142 57.711 56.400 0.282 0.000 0.801 259 E CB -0.339 29.532 29.700 0.285 0.000 0.743 259 E HN 0.497 nan 8.360 nan 0.000 0.453 260 A N 0.673 123.531 122.820 0.063 0.000 1.898 260 A HA -0.112 4.208 4.320 0.000 0.000 0.216 260 A C 2.164 179.704 177.584 -0.072 0.000 1.181 260 A CA 0.990 53.025 52.037 -0.004 0.000 0.620 260 A CB -0.532 18.462 19.000 -0.008 0.000 0.819 260 A HN 0.300 nan 8.150 nan 0.000 0.442 261 L N -2.317 118.837 121.223 -0.114 0.000 2.056 261 L HA -0.176 4.164 4.340 0.000 0.000 0.207 261 L C 2.510 179.273 176.870 -0.178 0.000 1.078 261 L CA 1.556 56.300 54.840 -0.161 0.000 0.749 261 L CB -0.501 41.435 42.059 -0.205 0.000 0.901 261 L HN 0.797 nan 8.230 nan 0.000 0.433 262 W N 1.474 122.519 121.300 -0.425 0.000 2.355 262 W HA -0.209 4.451 4.660 0.000 0.000 0.309 262 W C 2.400 178.817 176.519 -0.169 0.000 1.206 262 W CA 1.406 58.532 57.345 -0.365 0.000 1.284 262 W CB -0.125 29.030 29.460 -0.509 0.000 1.145 262 W HN -0.118 nan 8.180 nan 0.000 0.502 263 K N 0.040 120.100 120.400 -0.567 0.000 2.057 263 K HA -0.254 4.066 4.320 0.000 0.000 0.207 263 K C 2.074 178.388 176.600 -0.478 0.000 1.049 263 K CA 1.944 57.753 56.287 -0.797 0.000 0.931 263 K CB -0.462 31.797 32.500 -0.402 0.000 0.714 263 K HN 0.327 nan 8.250 nan 0.000 0.440 264 E N 0.176 120.209 120.200 -0.279 0.000 2.106 264 E HA -0.137 4.213 4.350 0.000 0.000 0.192 264 E C 1.586 178.110 176.600 -0.126 0.000 0.984 264 E CA 1.326 57.626 56.400 -0.167 0.000 0.806 264 E CB 0.184 29.814 29.700 -0.116 0.000 0.750 264 E HN 0.174 nan 8.360 nan 0.000 0.458 265 T N 0.926 115.387 114.554 -0.155 0.000 2.708 265 T HA -0.182 4.168 4.350 0.000 0.000 0.266 265 T C 1.782 176.465 174.700 -0.028 0.000 1.037 265 T CA 1.555 63.618 62.100 -0.061 0.000 1.146 265 T CB -0.195 68.650 68.868 -0.039 0.000 0.865 265 T HN 0.165 nan 8.240 nan 0.000 0.435 266 K N 1.091 121.356 120.400 -0.224 0.000 2.063 266 K HA -0.062 4.258 4.320 0.000 0.000 0.208 266 K C 2.485 179.008 176.600 -0.128 0.000 1.048 266 K CA 1.278 57.438 56.287 -0.211 0.000 0.928 266 K CB -0.334 31.858 32.500 -0.514 0.000 0.713 266 K HN 0.276 nan 8.250 nan 0.000 0.442 267 A N 0.644 123.369 122.820 -0.159 0.000 1.902 267 A HA -0.170 4.151 4.320 0.000 0.000 0.217 267 A C 2.006 179.576 177.584 -0.024 0.000 1.181 267 A CA 1.381 53.359 52.037 -0.098 0.000 0.623 267 A CB -0.822 18.115 19.000 -0.105 0.000 0.818 267 A HN 0.530 nan 8.150 nan 0.000 0.443 268 F N 0.505 120.400 119.950 -0.092 0.000 2.134 268 F HA -0.146 4.381 4.527 0.000 0.000 0.299 268 F C 2.242 178.053 175.800 0.018 0.000 1.097 268 F CA 1.808 59.776 58.000 -0.052 0.000 1.264 268 F CB -0.137 38.834 39.000 -0.049 0.000 1.001 268 F HN 0.038 nan 8.300 nan 0.000 0.479 269 V N 0.393 120.419 119.914 0.186 0.000 2.287 269 V HA -0.332 3.788 4.120 0.000 0.000 0.248 269 V C 1.988 178.057 176.094 -0.041 0.000 1.053 269 V CA 2.361 64.760 62.300 0.165 0.000 1.027 269 V CB -0.642 31.296 31.823 0.191 0.000 0.646 269 V HN 0.295 nan 8.190 nan 0.000 0.447 270 D N -0.579 119.779 120.400 -0.070 0.000 2.149 270 D HA -0.087 4.553 4.640 0.000 0.000 0.201 270 D C 2.186 178.401 176.300 -0.142 0.000 0.972 270 D CA 1.074 55.012 54.000 -0.103 0.000 0.835 270 D CB -0.020 40.730 40.800 -0.083 0.000 0.966 270 D HN 0.573 nan 8.370 nan 0.000 0.476 271 E N -0.575 119.520 120.200 -0.175 0.000 2.431 271 E HA 0.061 4.411 4.350 0.000 0.000 0.200 271 E C 1.486 177.914 176.600 -0.287 0.000 0.995 271 E CA 0.092 56.377 56.400 -0.192 0.000 0.915 271 E CB 1.193 30.795 29.700 -0.163 0.000 0.930 271 E HN 0.055 nan 8.360 nan 0.000 0.496 272 V N -0.313 119.326 119.914 -0.458 0.000 3.134 272 V HA -0.072 4.048 4.120 0.000 0.000 0.222 272 V C 1.605 177.509 176.094 -0.316 0.000 1.247 272 V CA 0.293 62.210 62.300 -0.638 0.000 1.281 272 V CB -0.578 30.429 31.823 -1.360 0.000 1.169 272 V HN 0.159 nan 8.190 nan 0.000 0.512 273 Y N 1.718 121.749 120.300 -0.448 0.000 2.089 273 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 273 Y C 2.325 178.042 175.900 -0.304 0.000 1.139 273 Y CA 1.642 59.630 58.100 -0.188 0.000 1.123 273 Y CB -0.487 37.951 38.460 -0.037 0.000 0.980 273 Y HN 0.111 nan 8.280 nan 0.000 0.493 274 I N 0.861 121.201 120.570 -0.384 0.000 2.252 274 I HA -0.161 4.009 4.170 0.000 0.000 0.245 274 I C -0.452 175.490 176.117 -0.292 0.000 1.102 274 I CA 1.098 62.107 61.300 -0.484 0.000 1.385 274 I CB -2.705 35.062 38.000 -0.387 0.000 1.064 274 I HN 0.169 nan 8.210 nan 0.000 0.414 275 P HA -0.123 nan 4.420 nan 0.000 0.216 275 P C 1.148 178.410 177.300 -0.062 0.000 1.150 275 P CA 1.401 64.435 63.100 -0.109 0.000 0.837 275 P CB 0.057 31.712 31.700 -0.076 0.000 0.786 276 D N -1.012 119.380 120.400 -0.013 0.000 2.117 276 D HA -0.124 4.516 4.640 0.000 0.000 0.198 276 D C 1.844 178.134 176.300 -0.016 0.000 0.982 276 D CA 0.815 54.872 54.000 0.095 0.000 0.828 276 D CB -0.931 40.072 40.800 0.337 0.000 0.967 276 D HN 0.021 nan 8.370 nan 0.000 0.464 277 L N 0.609 121.655 121.223 -0.294 0.000 2.042 277 L HA -0.151 4.189 4.340 0.000 0.000 0.210 277 L C 2.053 178.795 176.870 -0.212 0.000 1.076 277 L CA 1.557 56.142 54.840 -0.425 0.000 0.749 277 L CB -0.577 41.055 42.059 -0.712 0.000 0.893 277 L HN 0.033 nan 8.230 nan 0.000 0.432 278 L N -2.015 119.099 121.223 -0.182 0.000 2.072 278 L HA -0.148 4.192 4.340 0.000 0.000 0.205 278 L C 2.562 179.397 176.870 -0.059 0.000 1.079 278 L CA 0.919 55.687 54.840 -0.119 0.000 0.752 278 L CB -0.705 41.284 42.059 -0.117 0.000 0.906 278 L HN 0.169 nan 8.230 nan 0.000 0.436 279 V N -0.449 119.447 119.914 -0.031 0.000 2.358 279 V HA -0.216 3.905 4.120 0.000 0.000 0.246 279 V C 2.389 178.501 176.094 0.030 0.000 1.047 279 V CA 1.507 63.810 62.300 0.006 0.000 1.035 279 V CB 0.303 32.140 31.823 0.024 0.000 0.658 279 V HN 0.179 nan 8.190 nan 0.000 0.452 280 V N 0.334 120.269 119.914 0.035 0.000 2.307 280 V HA -0.206 3.914 4.120 0.000 0.000 0.245 280 V C 2.751 178.882 176.094 0.061 0.000 1.045 280 V CA 2.010 64.346 62.300 0.060 0.000 1.024 280 V CB -1.216 30.584 31.823 -0.038 0.000 0.651 280 V HN 0.609 nan 8.190 nan 0.000 0.449 281 A N 0.093 122.889 122.820 -0.039 0.000 1.940 281 A HA -0.148 4.172 4.320 0.000 0.000 0.219 281 A C 2.406 180.030 177.584 0.067 0.000 1.176 281 A CA 2.124 54.153 52.037 -0.013 0.000 0.631 281 A CB -0.769 18.189 19.000 -0.070 0.000 0.814 281 A HN 0.589 nan 8.150 nan 0.000 0.446 282 A N -0.400 122.441 122.820 0.035 0.000 1.972 282 A HA 0.196 4.516 4.320 0.000 0.000 0.219 282 A C 2.374 179.990 177.584 0.054 0.000 1.169 282 A CA 1.889 53.946 52.037 0.033 0.000 0.635 282 A CB -0.737 18.266 19.000 0.006 0.000 0.810 282 A HN 1.047 nan 8.150 nan 0.000 0.446 283 A N -2.356 120.504 122.820 0.068 0.000 2.067 283 A HA 0.168 4.488 4.320 0.000 0.000 0.217 283 A C 1.093 178.680 177.584 0.005 0.000 1.156 283 A CA 0.666 52.702 52.037 -0.001 0.000 0.683 283 A CB -0.329 18.642 19.000 -0.049 0.000 0.808 283 A HN 0.534 nan 8.150 nan 0.000 0.455 284 Y N -0.583 119.859 120.300 0.237 0.000 2.722 284 Y HA 0.276 4.826 4.550 0.000 0.000 0.314 284 Y C 1.360 177.482 175.900 0.368 0.000 1.008 284 Y CA -0.434 57.908 58.100 0.403 0.000 1.294 284 Y CB 0.395 38.995 38.460 0.233 0.000 1.231 284 Y HN 0.143 nan 8.280 nan 0.000 0.558 285 K N 0.497 121.089 120.400 0.320 0.000 2.362 285 K HA -0.150 4.170 4.320 0.000 0.000 0.200 285 K C 1.366 178.071 176.600 0.175 0.000 1.046 285 K CA 1.359 57.766 56.287 0.199 0.000 0.952 285 K CB 0.104 32.660 32.500 0.094 0.000 0.753 285 K HN 0.552 nan 8.250 nan 0.000 0.466 286 D N -0.430 120.108 120.400 0.230 0.000 2.263 286 D HA -0.207 4.433 4.640 0.000 0.000 0.208 286 D C 0.972 177.162 176.300 -0.184 0.000 0.971 286 D CA 0.790 54.815 54.000 0.042 0.000 0.867 286 D CB -0.565 40.322 40.800 0.144 0.000 0.929 286 D HN 0.268 nan 8.370 nan 0.000 0.492 287 W N 1.747 123.124 121.300 0.128 0.000 3.077 287 W HA 0.073 4.733 4.660 0.000 0.000 0.245 287 W C 1.936 178.460 176.519 0.008 0.000 1.316 287 W CA 1.062 58.489 57.345 0.137 0.000 1.537 287 W CB -0.279 29.349 29.460 0.281 0.000 1.131 287 W HN 0.070 nan 8.180 nan 0.000 0.695 288 T N -3.118 111.461 114.554 0.041 0.000 3.118 288 T HA -0.110 4.240 4.350 0.000 0.000 0.260 288 T C 1.457 176.071 174.700 -0.143 0.000 1.139 288 T CA 0.760 62.849 62.100 -0.018 0.000 1.085 288 T CB 0.057 68.913 68.868 -0.020 0.000 0.934 288 T HN 0.074 nan 8.240 nan 0.000 0.518 289 Q N -0.005 119.532 119.800 -0.439 0.000 2.356 289 Q HA 0.229 4.569 4.340 0.000 0.000 0.205 289 Q C -0.723 174.936 176.000 -0.567 0.000 0.901 289 Q CA 0.304 55.760 55.803 -0.578 0.000 0.938 289 Q CB 0.409 28.646 28.738 -0.835 0.000 1.081 289 Q HN 0.667 nan 8.270 nan 0.000 0.517 290 Y N -0.890 119.361 120.300 -0.082 0.000 2.570 290 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 290 Y C 1.161 177.121 175.900 0.100 0.000 1.014 290 Y CA -1.256 56.806 58.100 -0.064 0.000 1.063 290 Y CB 1.151 39.431 38.460 -0.300 0.000 1.272 290 Y HN 0.106 nan 8.280 nan 0.000 0.477 291 G N 0.355 109.337 108.800 0.303 0.000 2.221 291 G HA2 -0.123 3.838 3.960 0.000 0.000 0.265 291 G HA3 -0.123 3.838 3.960 0.000 0.000 0.265 291 G C 0.391 175.447 174.900 0.260 0.000 1.041 291 G CA 0.053 45.328 45.100 0.291 0.000 0.807 291 G HN 1.171 nan 8.290 nan 0.000 0.502 292 G N -0.758 108.183 108.800 0.235 0.000 2.572 292 G HA2 0.773 4.733 3.960 0.000 0.000 0.261 292 G HA3 0.773 4.733 3.960 0.000 0.000 0.261 292 G C 0.363 175.410 174.900 0.245 0.000 1.197 292 G CA 0.852 46.109 45.100 0.261 0.000 0.870 292 G HN 1.504 nan 8.290 nan 0.000 0.548 293 T N -2.279 112.437 114.554 0.270 0.000 2.865 293 T HA 0.496 4.846 4.350 0.000 0.000 0.294 293 T C -0.221 174.516 174.700 0.061 0.000 1.119 293 T CA -0.737 61.444 62.100 0.134 0.000 1.007 293 T CB 2.425 71.341 68.868 0.079 0.000 1.225 293 T HN 0.243 nan 8.240 nan 0.000 0.515 294 D N 0.270 120.619 120.400 -0.085 0.000 2.338 294 D HA 0.164 4.804 4.640 0.000 0.000 0.224 294 D C -0.008 176.201 176.300 -0.150 0.000 0.967 294 D CA 0.638 54.604 54.000 -0.057 0.000 0.896 294 D CB 0.228 41.016 40.800 -0.021 0.000 1.028 294 D HN 0.498 nan 8.370 nan 0.000 0.493 295 N N 0.131 118.559 118.700 -0.453 0.000 2.240 295 N HA 0.397 5.137 4.740 0.000 0.000 0.302 295 N C -1.118 173.873 175.510 -0.865 0.000 1.106 295 N CA -0.375 52.424 53.050 -0.419 0.000 0.778 295 N CB 2.008 40.413 38.487 -0.137 0.000 1.431 295 N HN -0.132 nan 8.380 nan 0.000 0.479 296 F N 0.635 120.477 119.950 -0.181 0.000 2.569 296 F HA 0.597 5.124 4.527 0.000 0.000 0.312 296 F C -0.063 175.527 175.800 -0.350 0.000 1.109 296 F CA -0.841 57.054 58.000 -0.174 0.000 0.919 296 F CB 2.143 41.132 39.000 -0.018 0.000 1.211 296 F HN 0.223 nan 8.300 nan 0.000 0.446 297 I N 1.366 121.781 120.570 -0.258 0.000 2.686 297 I HA 0.705 4.875 4.170 0.000 0.000 0.295 297 I C -1.195 174.636 176.117 -0.476 0.000 1.114 297 I CA 0.016 61.031 61.300 -0.474 0.000 1.038 297 I CB 2.330 39.871 38.000 -0.764 0.000 1.238 297 I HN 0.649 nan 8.210 nan 0.000 0.420 298 T N 5.355 119.641 114.554 -0.446 0.000 2.932 298 T HA 0.488 4.838 4.350 0.000 0.000 0.318 298 T C -0.219 174.305 174.700 -0.292 0.000 1.265 298 T CA -0.307 61.548 62.100 -0.408 0.000 1.036 298 T CB 0.996 69.731 68.868 -0.221 0.000 1.209 298 T HN 0.479 nan 8.240 nan 0.000 0.484 299 F N 1.655 121.359 119.950 -0.410 0.000 2.720 299 F HA 0.412 4.939 4.527 0.000 0.000 0.301 299 F C 1.641 177.294 175.800 -0.245 0.000 1.103 299 F CA -0.159 57.555 58.000 -0.478 0.000 1.291 299 F CB 0.778 39.539 39.000 -0.398 0.000 1.086 299 F HN 0.941 nan 8.300 nan 0.000 0.592 300 G N 1.988 110.817 108.800 0.049 0.000 2.733 300 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 300 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 300 G C -1.302 173.664 174.900 0.110 0.000 1.373 300 G CA -0.703 44.462 45.100 0.108 0.000 0.838 300 G HN 0.233 nan 8.290 nan 0.000 0.588 301 E N -1.010 119.291 120.200 0.168 0.000 2.407 301 E HA 0.693 5.043 4.350 0.000 0.000 0.279 301 E C -0.305 176.317 176.600 0.038 0.000 1.012 301 E CA -0.525 55.841 56.400 -0.056 0.000 0.800 301 E CB 0.716 30.248 29.700 -0.279 0.000 1.276 301 E HN 1.663 nan 8.360 nan 0.000 0.452 302 F N 0.526 120.597 119.950 0.201 0.000 2.444 302 F HA -0.131 4.396 4.527 0.000 0.000 0.447 302 F C -2.142 173.749 175.800 0.151 0.000 1.176 302 F CA 0.090 58.205 58.000 0.191 0.000 1.427 302 F CB -0.976 38.185 39.000 0.268 0.000 2.142 302 F HN 0.222 nan 8.300 nan 0.000 0.763 303 P HA 0.109 nan 4.420 nan 0.000 0.274 303 P C 0.298 177.648 177.300 0.084 0.000 1.231 303 P CA -0.282 62.887 63.100 0.115 0.000 0.790 303 P CB 1.357 33.087 31.700 0.049 0.000 0.951 304 K N 0.386 120.831 120.400 0.074 0.000 2.211 304 K HA 0.032 4.352 4.320 0.000 0.000 0.201 304 K C 0.271 176.883 176.600 0.020 0.000 1.052 304 K CA 1.062 57.364 56.287 0.025 0.000 0.973 304 K CB 0.063 32.597 32.500 0.057 0.000 0.766 304 K HN 0.512 nan 8.250 nan 0.000 0.466 305 D N 0.898 121.332 120.400 0.058 0.000 2.505 305 D HA 0.075 4.715 4.640 0.000 0.000 0.250 305 D C 0.481 176.843 176.300 0.103 0.000 1.164 305 D CA -0.084 53.975 54.000 0.100 0.000 0.870 305 D CB 1.222 42.093 40.800 0.117 0.000 1.160 305 D HN -0.177 nan 8.370 nan 0.000 0.549 306 E N 2.451 122.714 120.200 0.105 0.000 2.331 306 E HA -0.177 4.173 4.350 0.000 0.000 0.199 306 E C 0.370 176.886 176.600 -0.140 0.000 1.008 306 E CA 0.902 57.289 56.400 -0.022 0.000 0.843 306 E CB 0.131 29.785 29.700 -0.076 0.000 0.761 306 E HN 0.627 nan 8.360 nan 0.000 0.507 307 Y N -0.262 120.042 120.300 0.007 0.000 2.507 307 Y HA 0.156 4.706 4.550 0.000 0.000 0.254 307 Y C 0.169 176.096 175.900 0.045 0.000 1.171 307 Y CA -0.351 57.762 58.100 0.021 0.000 1.238 307 Y CB 0.808 39.297 38.460 0.048 0.000 1.148 307 Y HN -0.192 nan 8.280 nan 0.000 0.525 308 D N -0.112 120.370 120.400 0.136 0.000 2.402 308 D HA 0.230 4.870 4.640 0.000 0.000 0.252 308 D C 0.480 176.815 176.300 0.059 0.000 1.294 308 D CA -0.137 53.922 54.000 0.099 0.000 0.948 308 D CB 0.848 41.710 40.800 0.103 0.000 1.202 308 D HN 0.094 nan 8.370 nan 0.000 0.561 309 L N 2.689 123.930 121.223 0.030 0.000 2.191 309 L HA -0.065 4.275 4.340 0.000 0.000 0.212 309 L C 1.417 178.308 176.870 0.035 0.000 1.103 309 L CA 0.850 55.696 54.840 0.010 0.000 0.769 309 L CB -0.263 41.767 42.059 -0.049 0.000 0.908 309 L HN 0.371 nan 8.230 nan 0.000 0.438 310 N N -0.704 118.021 118.700 0.041 0.000 2.521 310 N HA -0.101 4.639 4.740 0.000 0.000 0.188 310 N C 1.671 177.211 175.510 0.049 0.000 1.146 310 N CA 0.682 53.759 53.050 0.044 0.000 0.893 310 N CB 0.153 38.664 38.487 0.040 0.000 0.975 310 N HN 0.257 nan 8.380 nan 0.000 0.451 311 S N -0.139 115.598 115.700 0.060 0.000 2.593 311 S HA 0.138 4.608 4.470 0.000 0.000 0.217 311 S C 0.659 175.315 174.600 0.094 0.000 0.966 311 S CA -0.360 57.882 58.200 0.070 0.000 0.914 311 S CB 0.220 63.465 63.200 0.074 0.000 0.776 311 S HN 0.112 nan 8.310 nan 0.000 0.523 312 R N 0.031 120.589 120.500 0.096 0.000 2.531 312 R HA 0.347 4.687 4.340 0.000 0.000 0.273 312 R C 0.704 177.092 176.300 0.146 0.000 1.070 312 R CA -0.340 55.847 56.100 0.145 0.000 1.112 312 R CB 0.244 30.622 30.300 0.131 0.000 1.049 312 R HN 0.280 nan 8.270 nan 0.000 0.508 313 F N 1.710 121.653 119.950 -0.011 0.000 2.134 313 F HA -0.038 4.489 4.527 0.000 0.000 0.299 313 F C -0.026 175.632 175.800 -0.237 0.000 1.097 313 F CA 1.161 58.999 58.000 -0.269 0.000 1.264 313 F CB 0.210 38.787 39.000 -0.706 0.000 1.001 313 F HN 0.256 nan 8.300 nan 0.000 0.479 314 F N 1.700 121.717 119.950 0.111 0.000 2.420 314 F HA 0.417 4.944 4.527 0.000 0.000 0.342 314 F C 0.207 176.016 175.800 0.015 0.000 1.113 314 F CA -1.095 56.894 58.000 -0.018 0.000 1.059 314 F CB 0.874 39.869 39.000 -0.009 0.000 1.128 314 F HN -0.350 nan 8.300 nan 0.000 0.475 315 K N 4.314 124.820 120.400 0.177 0.000 2.098 315 K HA 0.422 4.742 4.320 0.000 0.000 0.258 315 K C -2.451 174.185 176.600 0.061 0.000 0.973 315 K CA -1.759 54.585 56.287 0.095 0.000 0.898 315 K CB 0.986 33.523 32.500 0.062 0.000 1.057 315 K HN 0.286 nan 8.250 nan 0.000 0.447 316 P HA 0.188 nan 4.420 nan 0.000 0.274 316 P C -0.395 176.900 177.300 -0.007 0.000 1.246 316 P CA -0.215 62.873 63.100 -0.019 0.000 0.795 316 P CB 0.991 32.677 31.700 -0.024 0.000 1.006 317 G N -1.394 107.372 108.800 -0.056 0.000 2.368 317 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 317 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 317 G C -2.159 172.650 174.900 -0.151 0.000 1.467 317 G CA -0.442 44.631 45.100 -0.044 0.000 0.804 317 G HN 0.390 nan 8.290 nan 0.000 0.535 318 V N -0.293 119.511 119.914 -0.184 0.000 2.686 318 V HA 0.733 4.853 4.120 0.000 0.000 0.306 318 V C -0.586 175.263 176.094 -0.408 0.000 1.065 318 V CA -0.683 61.385 62.300 -0.387 0.000 0.894 318 V CB 1.801 33.322 31.823 -0.503 0.000 1.004 318 V HN 0.777 nan 8.190 nan 0.000 0.424 319 V N 4.851 124.457 119.914 -0.513 0.000 2.638 319 V HA 0.587 4.707 4.120 0.000 0.000 0.306 319 V C -1.101 174.693 176.094 -0.500 0.000 1.052 319 V CA -0.540 61.464 62.300 -0.493 0.000 0.885 319 V CB 1.927 33.317 31.823 -0.721 0.000 0.999 319 V HN 0.681 nan 8.190 nan 0.000 0.424 320 F N 4.195 124.093 119.950 -0.088 0.000 2.443 320 F HA 0.640 5.167 4.527 0.000 0.000 0.335 320 F C 0.710 176.481 175.800 -0.047 0.000 1.104 320 F CA -1.085 56.893 58.000 -0.037 0.000 1.013 320 F CB 1.592 40.594 39.000 0.003 0.000 1.136 320 F HN 0.368 nan 8.300 nan 0.000 0.470 321 K N 2.479 122.972 120.400 0.155 0.000 3.077 321 K HA -0.280 4.040 4.320 0.000 0.000 0.264 321 K C 0.304 176.925 176.600 0.034 0.000 1.008 321 K CA 0.720 57.053 56.287 0.077 0.000 0.740 321 K CB -1.537 31.004 32.500 0.069 0.000 1.273 321 K HN 0.842 nan 8.250 nan 0.000 0.477 322 R N -1.532 119.004 120.500 0.060 0.000 3.741 322 R HA -0.221 4.119 4.340 0.000 0.000 0.292 322 R C -0.237 176.105 176.300 0.070 0.000 1.176 322 R CA 1.211 57.363 56.100 0.088 0.000 0.794 322 R CB -1.362 28.822 30.300 -0.193 0.000 1.213 322 R HN 0.404 nan 8.270 nan 0.000 0.494 323 D N 0.102 120.462 120.400 -0.066 0.000 2.558 323 D HA 0.110 4.750 4.640 0.000 0.000 0.221 323 D C 0.349 176.599 176.300 -0.083 0.000 1.143 323 D CA -0.295 53.702 54.000 -0.004 0.000 1.010 323 D CB -0.178 40.639 40.800 0.028 0.000 1.068 323 D HN 0.138 nan 8.370 nan 0.000 0.511 324 F N 1.184 121.182 119.950 0.080 0.000 2.748 324 F HA 0.103 4.630 4.527 0.000 0.000 0.299 324 F C 2.109 177.946 175.800 0.062 0.000 1.154 324 F CA 0.333 58.371 58.000 0.065 0.000 1.446 324 F CB 0.263 39.296 39.000 0.054 0.000 1.112 324 F HN 0.137 nan 8.300 nan 0.000 0.584 325 K N -0.210 120.299 120.400 0.182 0.000 2.366 325 K HA 0.045 4.366 4.320 0.000 0.000 0.198 325 K C 0.042 176.696 176.600 0.089 0.000 1.044 325 K CA 0.547 56.910 56.287 0.127 0.000 0.973 325 K CB 0.044 32.607 32.500 0.104 0.000 0.767 325 K HN -0.011 nan 8.250 nan 0.000 0.475 326 N N 0.988 119.728 118.700 0.067 0.000 2.813 326 N HA 0.172 4.912 4.740 0.000 0.000 0.282 326 N C -1.025 174.508 175.510 0.039 0.000 1.748 326 N CA -0.195 52.890 53.050 0.058 0.000 0.860 326 N CB 0.700 39.226 38.487 0.066 0.000 1.204 326 N HN 0.032 nan 8.380 nan 0.000 0.490 327 I N 1.238 121.828 120.570 0.033 0.000 2.618 327 I HA -0.016 4.155 4.170 0.000 0.000 0.284 327 I C 0.708 176.849 176.117 0.038 0.000 1.146 327 I CA 0.218 61.520 61.300 0.004 0.000 1.425 327 I CB 0.454 38.474 38.000 0.032 0.000 1.383 327 I HN -0.180 nan 8.210 nan 0.000 0.562 328 K N 7.476 127.900 120.400 0.039 0.000 2.110 328 K HA 0.476 4.796 4.320 0.000 0.000 0.263 328 K C -2.373 174.281 176.600 0.089 0.000 0.975 328 K CA -1.965 54.385 56.287 0.104 0.000 0.895 328 K CB 0.656 33.282 32.500 0.211 0.000 1.060 328 K HN 0.204 nan 8.250 nan 0.000 0.448 329 P HA 0.033 nan 4.420 nan 0.000 0.269 329 P C -0.404 177.003 177.300 0.179 0.000 1.209 329 P CA -0.296 62.875 63.100 0.117 0.000 0.776 329 P CB 0.224 31.981 31.700 0.095 0.000 0.876 330 F N 2.817 122.765 119.950 -0.003 0.000 2.444 330 F HA 0.228 4.755 4.527 0.000 0.000 0.360 330 F C 0.018 175.874 175.800 0.094 0.000 1.106 330 F CA -0.795 57.201 58.000 -0.005 0.000 1.170 330 F CB -0.128 38.798 39.000 -0.123 0.000 1.113 330 F HN 0.112 nan 8.300 nan 0.000 0.521 331 D N 6.308 126.590 120.400 -0.196 0.000 2.427 331 D HA 0.118 4.758 4.640 0.000 0.000 0.226 331 D C 0.803 176.841 176.300 -0.437 0.000 1.076 331 D CA -0.413 53.421 54.000 -0.277 0.000 0.849 331 D CB 1.101 41.900 40.800 -0.001 0.000 1.052 331 D HN 0.754 nan 8.370 nan 0.000 0.515 332 K N 2.975 122.986 120.400 -0.648 0.000 2.442 332 K HA -0.078 4.242 4.320 0.000 0.000 0.198 332 K C 1.039 177.782 176.600 0.239 0.000 1.042 332 K CA 0.696 56.853 56.287 -0.216 0.000 0.958 332 K CB 0.038 32.574 32.500 0.061 0.000 0.766 332 K HN 0.282 nan 8.250 nan 0.000 0.474 333 M N 0.863 120.514 119.600 0.084 0.000 2.595 333 M HA 0.054 4.534 4.480 0.000 0.000 0.248 333 M C 0.951 177.278 176.300 0.045 0.000 1.119 333 M CA 0.914 56.223 55.300 0.015 0.000 1.079 333 M CB -0.011 32.545 32.600 -0.073 0.000 1.472 333 M HN 0.162 nan 8.290 nan 0.000 0.501 334 Q N 0.297 120.107 119.800 0.018 0.000 2.246 334 Q HA 0.332 4.672 4.340 0.000 0.000 0.202 334 Q C 0.187 176.172 176.000 -0.025 0.000 0.883 334 Q CA 0.113 55.830 55.803 -0.143 0.000 0.952 334 Q CB 0.440 28.849 28.738 -0.548 0.000 1.078 334 Q HN 0.476 nan 8.270 nan 0.000 0.493 335 I N 1.646 122.368 120.570 0.255 0.000 2.371 335 I HA 0.116 4.286 4.170 0.000 0.000 0.290 335 I C 0.262 176.425 176.117 0.078 0.000 1.028 335 I CA 0.129 61.619 61.300 0.317 0.000 1.345 335 I CB 0.761 38.999 38.000 0.398 0.000 1.407 335 I HN -0.145 nan 8.210 nan 0.000 0.501 336 E N 5.763 125.987 120.200 0.041 0.000 2.293 336 E HA 0.408 4.758 4.350 0.000 0.000 0.270 336 E C -1.261 175.266 176.600 -0.121 0.000 0.879 336 E CA -0.854 55.496 56.400 -0.084 0.000 0.756 336 E CB 2.447 32.098 29.700 -0.082 0.000 1.208 336 E HN 0.500 nan 8.360 nan 0.000 0.428 337 E N 1.955 122.028 120.200 -0.213 0.000 2.133 337 E HA 0.238 4.588 4.350 0.000 0.000 0.274 337 E C -0.701 175.789 176.600 -0.184 0.000 0.930 337 E CA -0.453 55.836 56.400 -0.186 0.000 0.770 337 E CB 1.177 30.735 29.700 -0.236 0.000 1.104 337 E HN 0.340 nan 8.360 nan 0.000 0.403 338 H N 1.220 120.212 119.070 -0.131 0.000 2.551 338 H HA 0.128 4.685 4.556 0.000 0.000 0.358 338 H C 0.860 176.133 175.328 -0.092 0.000 1.151 338 H CA -0.124 55.868 56.048 -0.092 0.000 1.374 338 H CB 1.799 31.527 29.762 -0.057 0.000 1.473 338 H HN 0.388 nan 8.280 nan 0.000 0.574 339 V N 0.727 120.651 119.914 0.017 0.000 3.398 339 V HA 0.118 4.238 4.120 0.000 0.000 0.298 339 V C 1.937 178.012 176.094 -0.032 0.000 1.496 339 V CA -0.185 62.127 62.300 0.020 0.000 1.044 339 V CB 0.370 32.214 31.823 0.035 0.000 0.880 339 V HN 0.451 nan 8.190 nan 0.000 0.443 340 R N 1.260 121.717 120.500 -0.072 0.000 2.127 340 R HA -0.112 4.228 4.340 0.000 0.000 0.238 340 R C 1.702 177.748 176.300 -0.424 0.000 1.134 340 R CA 2.192 58.150 56.100 -0.237 0.000 0.975 340 R CB -0.663 29.465 30.300 -0.286 0.000 0.865 340 R HN 0.719 nan 8.270 nan 0.000 0.447 341 H N -1.030 117.961 119.070 -0.132 0.000 2.486 341 H HA 0.402 4.958 4.556 0.000 0.000 0.284 341 H C -0.322 174.666 175.328 -0.566 0.000 1.103 341 H CA -0.066 55.817 56.048 -0.276 0.000 1.089 341 H CB 0.520 30.150 29.762 -0.220 0.000 1.603 341 H HN 0.055 nan 8.280 nan 0.000 0.557 342 S N -0.290 115.203 115.700 -0.344 0.000 2.648 342 S HA 0.178 4.648 4.470 0.000 0.000 0.305 342 S C -0.161 174.188 174.600 -0.419 0.000 1.094 342 S CA -0.780 57.166 58.200 -0.423 0.000 0.983 342 S CB 1.635 64.833 63.200 -0.002 0.000 1.101 342 S HN 0.316 nan 8.310 nan 0.000 0.514 343 W N 2.679 123.626 121.300 -0.588 0.000 1.694 343 W HA 0.374 5.034 4.660 0.000 0.000 0.425 343 W C -0.949 175.036 176.519 -0.890 0.000 0.615 343 W CA -0.694 56.154 57.345 -0.828 0.000 2.237 343 W CB -1.381 27.216 29.460 -1.439 0.000 1.478 343 W HN 0.551 nan 8.180 nan 0.000 0.427 344 Y N -0.688 119.620 120.300 0.012 0.000 2.605 344 Y HA 0.246 4.796 4.550 0.000 0.000 0.343 344 Y C 0.693 176.594 175.900 0.002 0.000 1.036 344 Y CA -1.475 56.641 58.100 0.027 0.000 1.065 344 Y CB 1.169 39.640 38.460 0.018 0.000 1.288 344 Y HN -0.095 nan 8.280 nan 0.000 0.481 345 E N 1.185 121.490 120.200 0.175 0.000 2.415 345 E HA 0.338 4.688 4.350 0.000 0.000 0.263 345 E C 0.496 177.128 176.600 0.054 0.000 0.995 345 E CA 0.911 57.362 56.400 0.085 0.000 0.915 345 E CB 0.368 30.112 29.700 0.074 0.000 0.951 345 E HN 0.859 nan 8.360 nan 0.000 0.449 346 G N 2.386 111.198 108.800 0.020 0.000 2.593 346 G HA2 -0.159 3.801 3.960 0.000 0.000 0.237 346 G HA3 -0.159 3.801 3.960 0.000 0.000 0.237 346 G C 0.213 175.101 174.900 -0.020 0.000 1.312 346 G CA -0.138 44.960 45.100 -0.003 0.000 0.896 346 G HN 0.801 nan 8.290 nan 0.000 0.574 347 A N -0.800 122.001 122.820 -0.033 0.000 2.674 347 A HA 0.625 4.945 4.320 0.000 0.000 0.274 347 A C 0.383 177.934 177.584 -0.056 0.000 1.065 347 A CA 1.277 53.285 52.037 -0.048 0.000 0.978 347 A CB 0.293 19.261 19.000 -0.053 0.000 1.242 347 A HN 0.861 nan 8.150 nan 0.000 0.583 348 E N 1.289 121.449 120.200 -0.066 0.000 2.167 348 E HA 0.586 4.936 4.350 0.000 0.000 0.284 348 E C 0.224 176.723 176.600 -0.169 0.000 1.016 348 E CA -0.345 55.995 56.400 -0.099 0.000 0.817 348 E CB 1.051 30.708 29.700 -0.072 0.000 1.080 348 E HN 0.429 nan 8.360 nan 0.000 0.397 349 A N 5.120 127.763 122.820 -0.294 0.000 2.386 349 A HA 0.397 4.717 4.320 0.000 0.000 0.248 349 A C -0.281 177.145 177.584 -0.263 0.000 1.082 349 A CA -0.282 51.487 52.037 -0.447 0.000 0.789 349 A CB 0.534 18.930 19.000 -1.006 0.000 1.025 349 A HN 0.615 nan 8.150 nan 0.000 0.490 350 R N 0.844 121.204 120.500 -0.233 0.000 2.621 350 R HA 0.249 4.589 4.340 0.000 0.000 0.284 350 R C -0.676 175.522 176.300 -0.170 0.000 0.998 350 R CA -0.657 55.351 56.100 -0.154 0.000 0.895 350 R CB 1.234 31.453 30.300 -0.134 0.000 1.195 350 R HN 0.974 nan 8.270 nan 0.000 0.450 351 H N 4.732 123.688 119.070 -0.191 0.000 2.928 351 H HA 0.045 4.601 4.556 0.000 0.000 0.338 351 H C -1.390 173.725 175.328 -0.355 0.000 1.047 351 H CA -0.862 55.028 56.048 -0.264 0.000 1.435 351 H CB 1.367 31.021 29.762 -0.180 0.000 1.428 351 H HN 0.174 nan 8.280 nan 0.000 0.590 352 P HA -0.141 nan 4.420 nan 0.000 0.222 352 P C 1.234 178.260 177.300 -0.458 0.000 1.147 352 P CA 0.924 63.474 63.100 -0.916 0.000 0.790 352 P CB -0.024 30.642 31.700 -1.723 0.000 0.780 353 W N 0.758 121.884 121.300 -0.290 0.000 2.825 353 W HA 0.053 4.713 4.660 0.000 0.000 0.243 353 W C 0.950 177.471 176.519 0.005 0.000 1.293 353 W CA 0.833 58.191 57.345 0.022 0.000 1.403 353 W CB -0.548 29.031 29.460 0.198 0.000 1.134 353 W HN 0.093 nan 8.180 nan 0.000 0.666 354 K N -0.851 119.649 120.400 0.168 0.000 2.758 354 K HA 0.284 4.604 4.320 0.000 0.000 0.208 354 K C 0.811 177.408 176.600 -0.005 0.000 1.091 354 K CA -0.236 56.095 56.287 0.074 0.000 1.059 354 K CB 0.680 33.221 32.500 0.069 0.000 0.801 354 K HN -0.168 nan 8.250 nan 0.000 0.470 355 G N 0.955 109.731 108.800 -0.040 0.000 2.569 355 G HA2 0.152 4.112 3.960 0.000 0.000 0.249 355 G HA3 0.152 4.112 3.960 0.000 0.000 0.249 355 G C -0.537 174.334 174.900 -0.049 0.000 1.216 355 G CA -0.111 44.935 45.100 -0.090 0.000 0.845 355 G HN 0.182 nan 8.290 nan 0.000 0.568 356 Q N -0.749 119.007 119.800 -0.073 0.000 2.359 356 Q HA 0.484 4.824 4.340 0.000 0.000 0.274 356 Q C -1.318 174.637 176.000 -0.075 0.000 1.074 356 Q CA -0.617 55.161 55.803 -0.043 0.000 0.810 356 Q CB 2.674 31.392 28.738 -0.034 0.000 1.342 356 Q HN 0.436 nan 8.270 nan 0.000 0.427 357 T N 2.664 117.219 114.554 0.002 0.000 3.141 357 T HA 0.269 4.619 4.350 0.000 0.000 0.377 357 T C -0.859 173.956 174.700 0.192 0.000 1.258 357 T CA -0.481 61.644 62.100 0.041 0.000 1.263 357 T CB 0.343 69.285 68.868 0.123 0.000 1.066 357 T HN 0.414 nan 8.240 nan 0.000 0.546 358 Q N 3.052 123.003 119.800 0.250 0.000 2.700 358 Q HA 0.278 4.618 4.340 0.000 0.000 0.249 358 Q C -2.704 173.483 176.000 0.312 0.000 1.033 358 Q CA -2.131 53.811 55.803 0.232 0.000 0.804 358 Q CB 1.611 30.434 28.738 0.143 0.000 1.164 358 Q HN 0.307 nan 8.270 nan 0.000 0.500 359 P HA 0.014 nan 4.420 nan 0.000 0.268 359 P C -0.732 176.601 177.300 0.056 0.000 1.205 359 P CA -0.021 63.093 63.100 0.024 0.000 0.771 359 P CB 0.686 32.231 31.700 -0.258 0.000 0.858 360 K N 2.870 123.279 120.400 0.015 0.000 2.729 360 K HA 0.196 4.516 4.320 0.000 0.000 0.269 360 K C -1.743 174.829 176.600 -0.047 0.000 1.065 360 K CA -0.617 55.682 56.287 0.020 0.000 1.000 360 K CB 0.600 33.115 32.500 0.024 0.000 1.283 360 K HN 0.268 nan 8.250 nan 0.000 0.491 361 Y N 2.615 122.775 120.300 -0.233 0.000 2.319 361 Y HA 0.148 4.699 4.550 0.000 0.000 0.328 361 Y C 0.925 176.575 175.900 -0.416 0.000 1.133 361 Y CA 0.768 58.517 58.100 -0.585 0.000 1.265 361 Y CB 1.438 39.597 38.460 -0.502 0.000 1.218 361 Y HN 0.630 nan 8.280 nan 0.000 0.508 362 T N 0.542 114.504 114.554 -0.987 0.000 3.111 362 T HA 0.254 4.604 4.350 0.000 0.000 0.284 362 T C -0.263 174.030 174.700 -0.679 0.000 0.983 362 T CA 0.110 61.884 62.100 -0.543 0.000 0.900 362 T CB -0.230 68.553 68.868 -0.142 0.000 1.132 362 T HN 0.726 nan 8.240 nan 0.000 0.531 363 D N 0.406 119.870 120.400 -1.560 0.000 10.640 363 D HA -0.169 4.471 4.640 0.000 0.000 0.360 363 D C -0.492 175.704 176.300 -0.174 0.000 3.073 363 D CA 0.190 53.617 54.000 -0.956 0.000 2.519 363 D CB -0.493 40.075 40.800 -0.386 0.000 1.179 363 D HN 0.419 nan 8.370 nan 0.000 0.978 364 L N 3.043 124.281 121.223 0.025 0.000 2.597 364 L HA 0.025 4.365 4.340 0.000 0.000 0.271 364 L C 1.268 178.154 176.870 0.026 0.000 1.157 364 L CA 0.193 55.093 54.840 0.099 0.000 0.928 364 L CB -0.129 41.989 42.059 0.097 0.000 1.216 364 L HN 0.472 nan 8.230 nan 0.000 0.481 365 H N 0.251 119.373 119.070 0.087 0.000 3.211 365 H HA -0.136 4.420 4.556 0.000 0.000 0.240 365 H C 0.982 176.320 175.328 0.017 0.000 1.148 365 H CA 0.650 56.703 56.048 0.008 0.000 1.160 365 H CB -1.360 28.334 29.762 -0.114 0.000 1.232 365 H HN 0.816 nan 8.280 nan 0.000 0.321 366 G N 1.202 110.054 108.800 0.085 0.000 2.299 366 G HA2 0.228 4.188 3.960 0.000 0.000 0.256 366 G HA3 0.228 4.188 3.960 0.000 0.000 0.256 366 G C 0.392 175.313 174.900 0.036 0.000 1.259 366 G CA 0.817 45.933 45.100 0.028 0.000 0.943 366 G HN 0.418 nan 8.290 nan 0.000 0.479 367 D N 1.588 122.006 120.400 0.029 0.000 2.811 367 D HA -0.219 4.421 4.640 0.000 0.000 0.231 367 D C 0.786 177.113 176.300 0.046 0.000 1.157 367 D CA 1.632 55.646 54.000 0.022 0.000 0.716 367 D CB -0.894 39.903 40.800 -0.005 0.000 1.077 367 D HN 0.718 nan 8.370 nan 0.000 0.428 368 D N -1.439 119.028 120.400 0.111 0.000 2.981 368 D HA -0.239 4.401 4.640 0.000 0.000 0.223 368 D C -0.598 175.859 176.300 0.261 0.000 1.151 368 D CA 1.091 55.232 54.000 0.234 0.000 0.827 368 D CB -0.755 40.203 40.800 0.264 0.000 1.101 368 D HN 0.678 nan 8.370 nan 0.000 0.426 369 R N -0.030 120.503 120.500 0.056 0.000 2.562 369 R HA 0.553 4.893 4.340 0.000 0.000 0.298 369 R C 0.350 176.340 176.300 -0.517 0.000 0.961 369 R CA -0.692 55.246 56.100 -0.270 0.000 0.881 369 R CB 1.118 31.208 30.300 -0.350 0.000 1.159 369 R HN 0.261 nan 8.270 nan 0.000 0.450 370 Y N -1.812 117.878 120.300 -1.016 0.000 2.888 370 Y HA 0.482 5.032 4.550 0.000 0.000 0.260 370 Y C -0.490 174.533 175.900 -1.462 0.000 1.113 370 Y CA -0.706 56.717 58.100 -1.127 0.000 1.237 370 Y CB 0.718 38.706 38.460 -0.787 0.000 1.307 370 Y HN 0.397 nan 8.280 nan 0.000 0.580 371 S N -0.698 113.768 115.700 -2.057 0.000 2.547 371 S HA 0.285 4.756 4.470 0.000 0.000 0.270 371 S C -1.108 173.012 174.600 -0.800 0.000 1.150 371 S CA -0.652 56.867 58.200 -1.136 0.000 0.850 371 S CB 0.343 63.183 63.200 -0.600 0.000 1.118 371 S HN 0.400 nan 8.310 nan 0.000 0.461 372 W N 2.485 123.805 121.300 0.032 0.000 3.047 372 W HA 0.310 4.970 4.660 0.000 0.000 0.250 372 W C 0.976 177.623 176.519 0.212 0.000 1.314 372 W CA -0.376 57.084 57.345 0.192 0.000 1.540 372 W CB 0.189 29.856 29.460 0.346 0.000 1.127 372 W HN 0.287 nan 8.180 nan 0.000 0.679 373 M N 1.357 121.111 119.600 0.258 0.000 2.235 373 M HA 0.127 4.607 4.480 0.000 0.000 0.351 373 M C 0.636 177.018 176.300 0.136 0.000 1.178 373 M CA 0.218 55.628 55.300 0.183 0.000 1.143 373 M CB 0.876 33.525 32.600 0.082 0.000 1.530 373 M HN -0.205 nan 8.290 nan 0.000 0.461 374 K N 1.283 121.740 120.400 0.096 0.000 2.132 374 K HA 0.456 4.776 4.320 0.000 0.000 0.240 374 K C -0.271 176.294 176.600 -0.059 0.000 1.036 374 K CA -0.387 55.891 56.287 -0.015 0.000 0.888 374 K CB 0.502 32.926 32.500 -0.126 0.000 1.071 374 K HN 0.743 nan 8.250 nan 0.000 0.502 375 A N 2.600 125.384 122.820 -0.060 0.000 2.536 375 A HA 0.370 4.690 4.320 0.000 0.000 0.329 375 A C -2.529 174.993 177.584 -0.103 0.000 1.321 375 A CA -1.743 50.251 52.037 -0.072 0.000 0.804 375 A CB 0.339 19.318 19.000 -0.035 0.000 1.126 375 A HN 0.302 nan 8.150 nan 0.000 0.480 376 P HA 0.370 nan 4.420 nan 0.000 0.276 376 P C -0.557 176.562 177.300 -0.303 0.000 1.230 376 P CA -0.063 62.687 63.100 -0.582 0.000 0.776 376 P CB 0.733 31.509 31.700 -1.540 0.000 0.888 377 R N 2.352 122.845 120.500 -0.011 0.000 2.686 377 R HA 0.402 4.742 4.340 0.000 0.000 0.283 377 R C -1.347 175.260 176.300 0.511 0.000 0.978 377 R CA -0.809 55.469 56.100 0.296 0.000 0.897 377 R CB 1.720 32.125 30.300 0.176 0.000 1.192 377 R HN 0.512 nan 8.270 nan 0.000 0.457 378 Y N 2.848 123.469 120.300 0.535 0.000 2.334 378 Y HA 0.209 4.759 4.550 0.000 0.000 0.336 378 Y C 0.661 176.799 175.900 0.397 0.000 0.960 378 Y CA -0.238 58.160 58.100 0.497 0.000 1.164 378 Y CB 0.864 39.588 38.460 0.440 0.000 1.155 378 Y HN 0.750 nan 8.280 nan 0.000 0.478 379 M N 5.472 125.004 119.600 -0.113 0.000 2.333 379 M HA -0.314 4.166 4.480 0.000 0.000 0.199 379 M C 1.108 177.462 176.300 0.089 0.000 0.376 379 M CA 1.426 56.709 55.300 -0.029 0.000 0.440 379 M CB -1.745 30.857 32.600 0.002 0.000 1.506 379 M HN 1.164 nan 8.290 nan 0.000 0.889 380 G N -1.215 107.669 108.800 0.140 0.000 2.179 380 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 380 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 380 G C -0.111 174.871 174.900 0.136 0.000 0.977 380 G CA 0.619 45.797 45.100 0.130 0.000 0.641 380 G HN 0.557 nan 8.290 nan 0.000 0.533 381 E N 1.002 121.352 120.200 0.250 0.000 2.202 381 E HA 0.479 4.830 4.350 0.000 0.000 0.272 381 E C -2.542 174.220 176.600 0.270 0.000 0.951 381 E CA -2.018 54.533 56.400 0.252 0.000 0.813 381 E CB 2.106 32.039 29.700 0.388 0.000 1.151 381 E HN 0.203 nan 8.360 nan 0.000 0.398 382 P HA 0.245 nan 4.420 nan 0.000 0.281 382 P C -0.642 176.738 177.300 0.135 0.000 1.252 382 P CA -0.299 62.899 63.100 0.163 0.000 0.778 382 P CB 0.636 32.374 31.700 0.064 0.000 0.895 383 M N 1.538 121.252 119.600 0.190 0.000 2.253 383 M HA 0.357 4.837 4.480 0.000 0.000 0.314 383 M C 0.216 176.488 176.300 -0.046 0.000 1.019 383 M CA -0.925 54.366 55.300 -0.015 0.000 0.932 383 M CB 1.573 34.087 32.600 -0.143 0.000 1.606 383 M HN 0.410 nan 8.290 nan 0.000 0.430 384 E N 1.447 121.535 120.200 -0.188 0.000 2.360 384 E HA 0.305 4.655 4.350 0.000 0.000 0.269 384 E C -0.840 175.718 176.600 -0.070 0.000 1.022 384 E CA 0.266 56.624 56.400 -0.070 0.000 0.887 384 E CB 1.006 30.669 29.700 -0.061 0.000 0.990 384 E HN 0.679 nan 8.360 nan 0.000 0.426 385 T N 2.074 116.616 114.554 -0.020 0.000 2.887 385 T HA 0.754 5.104 4.350 0.000 0.000 0.292 385 T C -0.335 174.371 174.700 0.010 0.000 1.087 385 T CA 0.424 62.458 62.100 -0.109 0.000 1.009 385 T CB 1.358 70.009 68.868 -0.361 0.000 1.203 385 T HN 0.906 nan 8.240 nan 0.000 0.518 386 G N 2.221 110.997 108.800 -0.040 0.000 2.362 386 G HA2 -0.030 3.930 3.960 0.000 0.000 0.517 386 G HA3 -0.030 3.930 3.960 0.000 0.000 0.517 386 G C -2.466 172.440 174.900 0.009 0.000 1.256 386 G CA -0.155 44.954 45.100 0.014 0.000 1.027 386 G HN 0.572 nan 8.290 nan 0.000 0.491 387 P HA -0.014 nan 4.420 nan 0.000 0.215 387 P C 2.248 179.500 177.300 -0.079 0.000 1.153 387 P CA 1.434 64.520 63.100 -0.022 0.000 0.853 387 P CB 0.080 31.747 31.700 -0.054 0.000 0.788 388 L N -0.552 120.643 121.223 -0.046 0.000 2.093 388 L HA -0.045 4.295 4.340 0.000 0.000 0.208 388 L C 2.199 179.010 176.870 -0.098 0.000 1.085 388 L CA 1.868 56.655 54.840 -0.089 0.000 0.755 388 L CB -1.495 40.560 42.059 -0.006 0.000 0.904 388 L HN -0.131 nan 8.230 nan 0.000 0.435 389 A N -1.036 121.817 122.820 0.056 0.000 1.898 389 A HA -0.277 4.043 4.320 0.000 0.000 0.216 389 A C 2.307 179.846 177.584 -0.075 0.000 1.181 389 A CA 1.748 53.827 52.037 0.069 0.000 0.620 389 A CB -0.682 18.405 19.000 0.144 0.000 0.819 389 A HN 0.627 nan 8.150 nan 0.000 0.442 390 Q N -0.331 119.386 119.800 -0.138 0.000 2.050 390 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 390 Q C 1.927 177.751 176.000 -0.295 0.000 0.980 390 Q CA 2.122 57.779 55.803 -0.244 0.000 0.840 390 Q CB -0.238 28.302 28.738 -0.329 0.000 0.898 390 Q HN 0.364 nan 8.270 nan 0.000 0.424 391 V N 0.849 120.595 119.914 -0.280 0.000 2.307 391 V HA -0.262 3.858 4.120 0.000 0.000 0.245 391 V C 2.293 178.256 176.094 -0.219 0.000 1.045 391 V CA 1.586 63.729 62.300 -0.261 0.000 1.024 391 V CB -0.457 31.226 31.823 -0.235 0.000 0.651 391 V HN 0.413 nan 8.190 nan 0.000 0.449 392 L N -0.889 120.154 121.223 -0.300 0.000 2.109 392 L HA -0.121 4.219 4.340 0.000 0.000 0.207 392 L C 2.324 179.088 176.870 -0.177 0.000 1.086 392 L CA 1.496 56.059 54.840 -0.461 0.000 0.760 392 L CB -0.427 41.110 42.059 -0.870 0.000 0.910 392 L HN 0.270 nan 8.230 nan 0.000 0.437 393 I N -0.097 120.481 120.570 0.013 0.000 2.252 393 I HA -0.235 3.935 4.170 0.000 0.000 0.245 393 I C 2.823 178.987 176.117 0.080 0.000 1.102 393 I CA 1.055 62.442 61.300 0.145 0.000 1.385 393 I CB -0.400 37.654 38.000 0.090 0.000 1.064 393 I HN 0.169 nan 8.210 nan 0.000 0.414 394 A N 0.261 123.084 122.820 0.005 0.000 1.883 394 A HA -0.302 4.018 4.320 0.000 0.000 0.217 394 A C 2.299 179.924 177.584 0.069 0.000 1.186 394 A CA 1.606 53.663 52.037 0.033 0.000 0.624 394 A CB -1.199 17.762 19.000 -0.066 0.000 0.822 394 A HN 0.511 nan 8.150 nan 0.000 0.444 395 Y N 1.299 121.545 120.300 -0.090 0.000 2.069 395 Y HA -0.287 4.263 4.550 0.000 0.000 0.278 395 Y C 2.699 178.574 175.900 -0.042 0.000 1.175 395 Y CA 2.266 60.314 58.100 -0.087 0.000 1.134 395 Y CB -0.186 38.164 38.460 -0.184 0.000 0.965 395 Y HN 0.322 nan 8.280 nan 0.000 0.498 396 S N -0.271 115.567 115.700 0.230 0.000 2.481 396 S HA -0.152 4.318 4.470 0.000 0.000 0.231 396 S C 1.412 176.089 174.600 0.129 0.000 0.996 396 S CA 1.043 59.370 58.200 0.212 0.000 0.942 396 S CB -0.201 63.176 63.200 0.296 0.000 0.768 396 S HN 0.573 nan 8.310 nan 0.000 0.520 397 Q N 0.091 119.946 119.800 0.091 0.000 2.403 397 Q HA 0.249 4.589 4.340 0.000 0.000 0.203 397 Q C 1.129 177.132 176.000 0.004 0.000 0.932 397 Q CA 0.233 56.067 55.803 0.052 0.000 0.945 397 Q CB 0.326 29.099 28.738 0.058 0.000 1.045 397 Q HN 0.568 nan 8.270 nan 0.000 0.511 398 G N 1.361 110.141 108.800 -0.033 0.000 2.137 398 G HA2 -0.323 3.637 3.960 0.000 0.000 0.237 398 G HA3 -0.323 3.637 3.960 0.000 0.000 0.237 398 G C -0.328 174.506 174.900 -0.110 0.000 1.002 398 G CA 0.092 45.133 45.100 -0.099 0.000 0.702 398 G HN 0.611 nan 8.290 nan 0.000 0.515 399 H N 1.155 120.117 119.070 -0.180 0.000 3.138 399 H HA 0.321 4.877 4.556 0.000 0.000 0.275 399 H C -0.477 174.729 175.328 -0.203 0.000 0.997 399 H CA -0.458 55.471 56.048 -0.198 0.000 1.460 399 H CB 1.059 30.713 29.762 -0.180 0.000 1.524 399 H HN 0.137 nan 8.280 nan 0.000 0.532 400 P HA -0.167 nan 4.420 nan 0.000 0.217 400 P C 1.051 178.367 177.300 0.026 0.000 1.151 400 P CA 1.117 64.169 63.100 -0.081 0.000 0.828 400 P CB 0.383 32.022 31.700 -0.102 0.000 0.788 401 K N -0.350 120.151 120.400 0.169 0.000 2.062 401 K HA 0.003 4.323 4.320 0.000 0.000 0.205 401 K C 2.143 178.827 176.600 0.140 0.000 1.051 401 K CA 0.791 57.195 56.287 0.194 0.000 0.941 401 K CB -1.321 31.373 32.500 0.323 0.000 0.719 401 K HN 0.065 nan 8.250 nan 0.000 0.440 402 V N 2.148 122.134 119.914 0.120 0.000 2.295 402 V HA -0.254 3.866 4.120 0.000 0.000 0.246 402 V C 2.619 178.714 176.094 0.001 0.000 1.049 402 V CA 1.924 64.221 62.300 -0.005 0.000 1.024 402 V CB -0.430 31.303 31.823 -0.149 0.000 0.648 402 V HN 0.377 nan 8.190 nan 0.000 0.447 403 K N 0.281 120.607 120.400 -0.123 0.000 2.057 403 K HA -0.171 4.149 4.320 0.000 0.000 0.207 403 K C 2.151 178.713 176.600 -0.063 0.000 1.049 403 K CA 1.614 57.712 56.287 -0.315 0.000 0.931 403 K CB -0.343 31.796 32.500 -0.602 0.000 0.714 403 K HN 0.412 nan 8.250 nan 0.000 0.440 404 A N 0.561 123.362 122.820 -0.032 0.000 1.898 404 A HA -0.084 4.236 4.320 0.000 0.000 0.216 404 A C 2.229 179.820 177.584 0.011 0.000 1.181 404 A CA 1.605 53.639 52.037 -0.005 0.000 0.620 404 A CB -0.574 18.428 19.000 0.004 0.000 0.819 404 A HN 0.175 nan 8.150 nan 0.000 0.442 405 V N -0.331 119.594 119.914 0.018 0.000 2.358 405 V HA -0.194 3.926 4.120 0.000 0.000 0.246 405 V C 2.719 178.810 176.094 -0.006 0.000 1.047 405 V CA 2.382 64.683 62.300 0.002 0.000 1.035 405 V CB -1.266 30.558 31.823 0.003 0.000 0.658 405 V HN 0.589 nan 8.190 nan 0.000 0.452 406 T N -0.279 114.294 114.554 0.032 0.000 2.708 406 T HA -0.194 4.156 4.350 0.000 0.000 0.266 406 T C 1.672 176.383 174.700 0.018 0.000 1.037 406 T CA 1.730 63.843 62.100 0.021 0.000 1.146 406 T CB -0.388 68.550 68.868 0.117 0.000 0.865 406 T HN 0.444 nan 8.240 nan 0.000 0.435 407 D N 1.277 121.730 120.400 0.089 0.000 2.117 407 D HA -0.016 4.624 4.640 0.000 0.000 0.197 407 D C 2.334 178.633 176.300 -0.002 0.000 0.987 407 D CA 1.222 55.254 54.000 0.052 0.000 0.829 407 D CB -0.482 40.362 40.800 0.074 0.000 0.961 407 D HN 0.402 nan 8.370 nan 0.000 0.460 408 A N 0.468 123.282 122.820 -0.010 0.000 1.902 408 A HA -0.130 4.190 4.320 0.000 0.000 0.217 408 A C 2.530 180.085 177.584 -0.049 0.000 1.181 408 A CA 1.149 53.169 52.037 -0.029 0.000 0.623 408 A CB -0.713 18.268 19.000 -0.031 0.000 0.818 408 A HN 0.146 nan 8.150 nan 0.000 0.443 409 V N 0.163 120.039 119.914 -0.063 0.000 2.295 409 V HA -0.260 3.860 4.120 0.000 0.000 0.246 409 V C 2.585 178.630 176.094 -0.082 0.000 1.049 409 V CA 2.000 64.248 62.300 -0.088 0.000 1.024 409 V CB -0.751 31.004 31.823 -0.114 0.000 0.648 409 V HN 0.580 nan 8.190 nan 0.000 0.447 410 L N 0.031 121.206 121.223 -0.081 0.000 2.042 410 L HA -0.188 4.152 4.340 0.000 0.000 0.210 410 L C 2.729 179.564 176.870 -0.058 0.000 1.076 410 L CA 1.683 56.475 54.840 -0.081 0.000 0.749 410 L CB -0.851 41.152 42.059 -0.094 0.000 0.893 410 L HN 0.371 nan 8.230 nan 0.000 0.432 411 A N 0.132 122.924 122.820 -0.045 0.000 1.902 411 A HA -0.254 4.066 4.320 0.000 0.000 0.217 411 A C 2.308 179.870 177.584 -0.038 0.000 1.181 411 A CA 2.009 54.025 52.037 -0.035 0.000 0.623 411 A CB -0.413 18.572 19.000 -0.026 0.000 0.818 411 A HN 0.240 nan 8.150 nan 0.000 0.443 412 K N 0.106 120.480 120.400 -0.044 0.000 2.097 412 K HA 0.015 4.335 4.320 0.000 0.000 0.206 412 K C 1.539 178.114 176.600 -0.042 0.000 1.049 412 K CA 1.405 57.666 56.287 -0.044 0.000 0.933 412 K CB -0.511 31.957 32.500 -0.055 0.000 0.717 412 K HN 0.461 nan 8.250 nan 0.000 0.442 413 L N -0.745 120.449 121.223 -0.048 0.000 2.554 413 L HA 0.146 4.486 4.340 0.000 0.000 0.226 413 L C 0.978 177.829 176.870 -0.032 0.000 1.137 413 L CA 0.466 55.282 54.840 -0.041 0.000 0.863 413 L CB -0.357 41.672 42.059 -0.050 0.000 0.985 413 L HN 0.566 nan 8.230 nan 0.000 0.451 414 G N 1.196 109.976 108.800 -0.034 0.000 2.221 414 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 414 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 414 G C 0.120 175.003 174.900 -0.030 0.000 1.041 414 G CA 0.421 45.504 45.100 -0.028 0.000 0.807 414 G HN 0.308 nan 8.290 nan 0.000 0.502 415 V N -2.770 117.120 119.914 -0.039 0.000 2.960 415 V HA 1.030 5.150 4.120 0.000 0.000 0.315 415 V C 0.824 176.886 176.094 -0.055 0.000 1.087 415 V CA -0.287 61.987 62.300 -0.043 0.000 0.982 415 V CB 1.804 33.599 31.823 -0.046 0.000 1.039 415 V HN 1.183 nan 8.190 nan 0.000 0.437 416 G N 0.683 109.452 108.800 -0.052 0.000 2.547 416 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 416 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 416 G C -1.428 173.413 174.900 -0.098 0.000 1.211 416 G CA -1.063 44.000 45.100 -0.061 0.000 0.950 416 G HN 0.679 nan 8.290 nan 0.000 0.504 417 P HA -0.056 nan 4.420 nan 0.000 0.222 417 P C 0.885 178.073 177.300 -0.187 0.000 1.147 417 P CA 0.956 63.923 63.100 -0.222 0.000 0.790 417 P CB 0.321 31.869 31.700 -0.253 0.000 0.780 418 E N 0.887 121.065 120.200 -0.037 0.000 2.204 418 E HA -0.099 4.251 4.350 0.000 0.000 0.195 418 E C 2.201 178.836 176.600 0.058 0.000 0.990 418 E CA 1.296 57.765 56.400 0.115 0.000 0.821 418 E CB -1.241 28.526 29.700 0.112 0.000 0.750 418 E HN 0.245 nan 8.360 nan 0.000 0.477 419 A N 0.770 123.561 122.820 -0.048 0.000 2.070 419 A HA -0.122 4.198 4.320 0.000 0.000 0.220 419 A C 2.029 179.545 177.584 -0.115 0.000 1.159 419 A CA 0.897 52.900 52.037 -0.057 0.000 0.656 419 A CB -0.598 18.362 19.000 -0.067 0.000 0.800 419 A HN 0.248 nan 8.150 nan 0.000 0.453 420 L N -1.797 119.256 121.223 -0.283 0.000 2.275 420 L HA -0.060 4.280 4.340 0.000 0.000 0.215 420 L C 0.310 176.949 176.870 -0.384 0.000 1.119 420 L CA 0.285 54.873 54.840 -0.420 0.000 0.790 420 L CB -0.331 41.325 42.059 -0.672 0.000 0.919 420 L HN 0.336 nan 8.230 nan 0.000 0.443 421 F N 0.751 120.683 119.950 -0.031 0.000 2.640 421 F HA 0.186 4.713 4.527 0.000 0.000 0.354 421 F C 0.765 176.611 175.800 0.077 0.000 1.213 421 F CA -0.356 57.681 58.000 0.062 0.000 1.314 421 F CB -0.578 38.480 39.000 0.096 0.000 1.679 421 F HN -0.014 nan 8.300 nan 0.000 0.622 422 S N -2.375 113.428 115.700 0.172 0.000 2.615 422 S HA 0.256 4.726 4.470 0.000 0.000 0.268 422 S C 0.554 175.236 174.600 0.136 0.000 1.146 422 S CA -0.684 57.612 58.200 0.159 0.000 0.818 422 S CB 1.129 64.399 63.200 0.117 0.000 1.111 422 S HN -0.006 nan 8.310 nan 0.000 0.465 423 T N 1.315 116.001 114.554 0.220 0.000 2.665 423 T HA -0.117 4.233 4.350 0.000 0.000 0.268 423 T C 1.760 176.587 174.700 0.211 0.000 1.035 423 T CA 1.960 64.204 62.100 0.240 0.000 1.151 423 T CB -0.691 68.485 68.868 0.514 0.000 0.862 423 T HN 0.549 nan 8.240 nan 0.000 0.438 424 L N 0.506 121.879 121.223 0.250 0.000 2.046 424 L HA -0.007 4.333 4.340 0.000 0.000 0.208 424 L C 2.642 179.530 176.870 0.030 0.000 1.077 424 L CA 1.792 56.714 54.840 0.138 0.000 0.747 424 L CB -0.908 41.255 42.059 0.173 0.000 0.896 424 L HN 0.350 nan 8.230 nan 0.000 0.432 425 G N -0.440 108.358 108.800 -0.004 0.000 2.459 425 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 425 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 425 G C 1.699 176.539 174.900 -0.100 0.000 1.183 425 G CA 0.980 46.026 45.100 -0.090 0.000 0.776 425 G HN 0.416 nan 8.290 nan 0.000 0.552 426 R N -0.296 120.168 120.500 -0.059 0.000 2.081 426 R HA -0.066 4.274 4.340 0.000 0.000 0.235 426 R C 2.712 178.982 176.300 -0.051 0.000 1.131 426 R CA 1.873 57.925 56.100 -0.078 0.000 0.960 426 R CB -0.505 29.712 30.300 -0.138 0.000 0.856 426 R HN 0.348 nan 8.270 nan 0.000 0.436 427 T N 0.528 115.093 114.554 0.018 0.000 2.746 427 T HA -0.106 4.244 4.350 0.000 0.000 0.267 427 T C 1.813 176.496 174.700 -0.027 0.000 1.039 427 T CA 1.309 63.457 62.100 0.080 0.000 1.142 427 T CB -0.280 68.668 68.868 0.133 0.000 0.866 427 T HN 0.445 nan 8.240 nan 0.000 0.444 428 A N 1.508 124.275 122.820 -0.088 0.000 1.902 428 A HA 0.167 4.487 4.320 0.000 0.000 0.217 428 A C 2.655 180.140 177.584 -0.165 0.000 1.181 428 A CA 1.780 53.726 52.037 -0.151 0.000 0.623 428 A CB -1.099 17.812 19.000 -0.149 0.000 0.818 428 A HN 0.507 nan 8.150 nan 0.000 0.443 429 A N -0.318 122.411 122.820 -0.152 0.000 1.972 429 A HA -0.163 4.157 4.320 0.000 0.000 0.219 429 A C 2.215 179.714 177.584 -0.142 0.000 1.169 429 A CA 1.729 53.671 52.037 -0.160 0.000 0.635 429 A CB -0.495 18.403 19.000 -0.171 0.000 0.810 429 A HN 0.580 nan 8.150 nan 0.000 0.446 430 R N -0.499 119.915 120.500 -0.145 0.000 2.091 430 R HA -0.119 4.221 4.340 0.000 0.000 0.238 430 R C 2.244 178.465 176.300 -0.131 0.000 1.136 430 R CA 1.711 57.677 56.100 -0.223 0.000 0.959 430 R CB -0.715 29.437 30.300 -0.247 0.000 0.856 430 R HN 0.441 nan 8.270 nan 0.000 0.437 431 G N 0.987 109.687 108.800 -0.166 0.000 2.421 431 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 431 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 431 G C 1.481 176.242 174.900 -0.231 0.000 1.171 431 G CA 0.960 45.835 45.100 -0.375 0.000 0.775 431 G HN 0.289 nan 8.290 nan 0.000 0.543 432 I N 0.758 121.224 120.570 -0.174 0.000 2.151 432 I HA -0.234 3.936 4.170 0.000 0.000 0.243 432 I C 2.721 178.822 176.117 -0.026 0.000 1.080 432 I CA 1.867 63.102 61.300 -0.108 0.000 1.339 432 I CB -0.217 37.715 38.000 -0.114 0.000 1.039 432 I HN 0.370 nan 8.210 nan 0.000 0.409 433 E N 0.510 120.706 120.200 -0.006 0.000 2.110 433 E HA -0.209 4.141 4.350 0.000 0.000 0.193 433 E C 1.990 178.715 176.600 0.207 0.000 0.988 433 E CA 1.843 58.287 56.400 0.073 0.000 0.804 433 E CB 0.005 29.743 29.700 0.063 0.000 0.745 433 E HN 0.430 nan 8.360 nan 0.000 0.458 434 T N 0.688 115.402 114.554 0.267 0.000 2.746 434 T HA -0.109 4.241 4.350 0.000 0.000 0.267 434 T C 1.908 176.734 174.700 0.209 0.000 1.039 434 T CA 1.378 63.684 62.100 0.343 0.000 1.142 434 T CB -0.321 68.820 68.868 0.456 0.000 0.866 434 T HN 0.372 nan 8.240 nan 0.000 0.444 435 A N 0.967 123.845 122.820 0.098 0.000 1.902 435 A HA -0.034 4.286 4.320 0.000 0.000 0.217 435 A C 2.600 180.261 177.584 0.128 0.000 1.181 435 A CA 1.324 53.403 52.037 0.069 0.000 0.623 435 A CB -1.014 17.974 19.000 -0.020 0.000 0.818 435 A HN 0.346 nan 8.150 nan 0.000 0.443 436 V N 0.214 120.222 119.914 0.156 0.000 2.358 436 V HA -0.253 3.867 4.120 0.000 0.000 0.246 436 V C 2.419 178.673 176.094 0.267 0.000 1.047 436 V CA 2.007 64.448 62.300 0.234 0.000 1.035 436 V CB -0.657 31.338 31.823 0.286 0.000 0.658 436 V HN 0.569 nan 8.190 nan 0.000 0.452 437 I N 0.425 121.150 120.570 0.258 0.000 2.286 437 I HA -0.224 3.946 4.170 0.000 0.000 0.248 437 I C 2.661 178.869 176.117 0.151 0.000 1.115 437 I CA 1.356 62.749 61.300 0.155 0.000 1.392 437 I CB -0.593 37.466 38.000 0.099 0.000 1.065 437 I HN 0.286 nan 8.210 nan 0.000 0.418 438 A N 0.395 123.350 122.820 0.225 0.000 1.908 438 A HA -0.285 4.035 4.320 0.000 0.000 0.218 438 A C 2.342 180.173 177.584 0.411 0.000 1.181 438 A CA 2.094 54.326 52.037 0.324 0.000 0.627 438 A CB -0.646 18.494 19.000 0.233 0.000 0.818 438 A HN 0.517 nan 8.150 nan 0.000 0.445 439 E N -1.881 118.480 120.200 0.270 0.000 2.072 439 E HA -0.219 4.131 4.350 0.000 0.000 0.191 439 E C 1.843 178.538 176.600 0.157 0.000 0.985 439 E CA 1.214 57.772 56.400 0.264 0.000 0.801 439 E CB -0.300 29.514 29.700 0.191 0.000 0.750 439 E HN 0.670 nan 8.360 nan 0.000 0.452 440 Y N 0.770 120.995 120.300 -0.125 0.000 2.293 440 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 440 Y C 2.002 177.635 175.900 -0.445 0.000 1.137 440 Y CA 0.842 58.682 58.100 -0.433 0.000 1.202 440 Y CB -0.219 37.675 38.460 -0.942 0.000 0.990 440 Y HN -0.092 nan 8.280 nan 0.000 0.537 441 V N -0.204 119.463 119.914 -0.411 0.000 2.380 441 V HA -0.328 3.792 4.120 0.000 0.000 0.251 441 V C 2.562 178.151 176.094 -0.842 0.000 1.063 441 V CA 2.014 63.958 62.300 -0.594 0.000 1.055 441 V CB -1.471 30.083 31.823 -0.449 0.000 0.657 441 V HN 0.608 nan 8.190 nan 0.000 0.455 442 G N -0.656 107.663 108.800 -0.800 0.000 2.422 442 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 442 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 442 G C 1.623 176.250 174.900 -0.456 0.000 1.140 442 G CA 1.100 45.715 45.100 -0.808 0.000 0.775 442 G HN 0.406 nan 8.290 nan 0.000 0.545 443 V N 1.189 120.846 119.914 -0.429 0.000 2.307 443 V HA -0.200 3.920 4.120 0.000 0.000 0.245 443 V C 2.903 178.709 176.094 -0.480 0.000 1.045 443 V CA 2.050 64.118 62.300 -0.386 0.000 1.024 443 V CB -0.467 31.147 31.823 -0.349 0.000 0.651 443 V HN 0.362 nan 8.190 nan 0.000 0.449 444 M N -0.759 118.401 119.600 -0.734 0.000 2.108 444 M HA -0.211 4.269 4.480 0.000 0.000 0.261 444 M C 2.260 178.319 176.300 -0.402 0.000 1.066 444 M CA 1.831 56.818 55.300 -0.523 0.000 1.107 444 M CB -0.579 31.694 32.600 -0.545 0.000 1.356 444 M HN 0.353 nan 8.290 nan 0.000 0.406 445 L N 0.593 121.577 121.223 -0.398 0.000 2.046 445 L HA -0.221 4.119 4.340 0.000 0.000 0.208 445 L C 2.480 179.219 176.870 -0.218 0.000 1.077 445 L CA 1.981 56.667 54.840 -0.256 0.000 0.747 445 L CB -0.752 41.137 42.059 -0.283 0.000 0.896 445 L HN 0.258 nan 8.230 nan 0.000 0.432 446 Q N -0.075 119.579 119.800 -0.244 0.000 2.084 446 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 446 Q C 2.088 177.948 176.000 -0.233 0.000 0.978 446 Q CA 2.008 57.697 55.803 -0.191 0.000 0.844 446 Q CB -0.193 28.461 28.738 -0.141 0.000 0.898 446 Q HN 0.640 nan 8.270 nan 0.000 0.426 447 E N -1.107 118.915 120.200 -0.297 0.000 2.110 447 E HA -0.224 4.126 4.350 0.000 0.000 0.193 447 E C 1.732 177.959 176.600 -0.621 0.000 0.988 447 E CA 1.215 57.399 56.400 -0.359 0.000 0.804 447 E CB -0.300 29.240 29.700 -0.267 0.000 0.745 447 E HN 0.556 nan 8.360 nan 0.000 0.458 448 Y N 1.766 121.488 120.300 -0.965 0.000 2.145 448 Y HA -0.238 4.313 4.550 0.000 0.000 0.286 448 Y C 2.075 177.721 175.900 -0.424 0.000 1.145 448 Y CA 1.461 59.025 58.100 -0.894 0.000 1.148 448 Y CB 0.168 38.218 38.460 -0.683 0.000 0.981 448 Y HN -0.145 nan 8.280 nan 0.000 0.507 449 K N 0.074 120.206 120.400 -0.446 0.000 2.063 449 K HA -0.205 4.115 4.320 0.000 0.000 0.208 449 K C 1.521 177.954 176.600 -0.279 0.000 1.048 449 K CA 1.762 57.816 56.287 -0.389 0.000 0.928 449 K CB -0.236 32.127 32.500 -0.229 0.000 0.713 449 K HN 0.391 nan 8.250 nan 0.000 0.442 450 D N 0.376 120.642 120.400 -0.223 0.000 2.117 450 D HA -0.170 4.470 4.640 0.000 0.000 0.197 450 D C 1.605 177.836 176.300 -0.116 0.000 0.987 450 D CA 0.884 54.800 54.000 -0.141 0.000 0.829 450 D CB -0.412 40.325 40.800 -0.106 0.000 0.961 450 D HN 0.249 nan 8.370 nan 0.000 0.460 451 N N 0.524 119.144 118.700 -0.132 0.000 2.120 451 N HA -0.106 4.634 4.740 0.000 0.000 0.188 451 N C 2.010 177.476 175.510 -0.073 0.000 1.024 451 N CA 0.600 53.627 53.050 -0.038 0.000 0.852 451 N CB 0.023 38.563 38.487 0.090 0.000 1.003 451 N HN 0.130 nan 8.380 nan 0.000 0.424 452 I N 1.253 121.716 120.570 -0.180 0.000 2.226 452 I HA -0.222 3.948 4.170 0.000 0.000 0.245 452 I C 2.474 178.522 176.117 -0.115 0.000 1.100 452 I CA 1.003 62.197 61.300 -0.176 0.000 1.374 452 I CB -0.332 37.474 38.000 -0.323 0.000 1.057 452 I HN 0.153 nan 8.210 nan 0.000 0.413 453 A N 0.628 123.376 122.820 -0.119 0.000 2.019 453 A HA -0.192 4.128 4.320 0.000 0.000 0.219 453 A C 2.163 179.717 177.584 -0.049 0.000 1.164 453 A CA 1.401 53.391 52.037 -0.080 0.000 0.644 453 A CB -0.413 18.540 19.000 -0.079 0.000 0.805 453 A HN 0.361 nan 8.150 nan 0.000 0.449 454 K N -1.523 118.853 120.400 -0.040 0.000 2.486 454 K HA 0.187 4.507 4.320 0.000 0.000 0.194 454 K C 1.035 177.629 176.600 -0.010 0.000 1.033 454 K CA 0.503 56.779 56.287 -0.018 0.000 1.004 454 K CB -0.047 32.450 32.500 -0.004 0.000 0.798 454 K HN 0.657 nan 8.250 nan 0.000 0.495 455 G N 2.115 110.905 108.800 -0.016 0.000 2.163 455 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 455 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 455 G C -0.601 174.303 174.900 0.007 0.000 0.991 455 G CA -0.095 45.002 45.100 -0.006 0.000 0.653 455 G HN 0.353 nan 8.290 nan 0.000 0.518 456 D N 1.072 121.479 120.400 0.011 0.000 2.365 456 D HA 0.371 5.011 4.640 0.000 0.000 0.237 456 D C 1.229 177.551 176.300 0.037 0.000 1.190 456 D CA -0.102 53.919 54.000 0.034 0.000 0.867 456 D CB -0.449 40.383 40.800 0.053 0.000 1.050 456 D HN 0.568 nan 8.370 nan 0.000 0.491 457 N N 2.125 120.857 118.700 0.053 0.000 2.235 457 N HA 0.089 4.829 4.740 0.000 0.000 0.231 457 N C -0.685 174.894 175.510 0.115 0.000 1.177 457 N CA -0.538 52.555 53.050 0.073 0.000 0.874 457 N CB 0.704 39.234 38.487 0.072 0.000 1.097 457 N HN -0.002 nan 8.380 nan 0.000 0.518 458 V N 2.326 122.299 119.914 0.099 0.000 2.498 458 V HA 0.206 4.326 4.120 0.000 0.000 0.279 458 V C 1.106 177.241 176.094 0.068 0.000 1.048 458 V CA -0.518 61.847 62.300 0.107 0.000 0.967 458 V CB 1.158 33.037 31.823 0.093 0.000 0.988 458 V HN 0.407 nan 8.190 nan 0.000 0.473 459 I N 0.776 121.361 120.570 0.024 0.000 4.439 459 I HA 0.486 4.656 4.170 0.000 0.000 0.331 459 I C 0.315 176.407 176.117 -0.042 0.000 1.345 459 I CA 0.133 61.395 61.300 -0.063 0.000 1.193 459 I CB 0.803 38.660 38.000 -0.237 0.000 1.221 459 I HN 0.576 nan 8.210 nan 0.000 0.429 460 C N 2.121 121.437 119.300 0.027 0.000 2.783 460 C HA 0.858 5.318 4.460 0.000 0.000 0.312 460 C C -0.111 174.951 174.990 0.120 0.000 1.182 460 C CA -0.042 59.019 59.018 0.072 0.000 1.432 460 C CB 1.173 28.966 27.740 0.087 0.000 1.933 460 C HN 0.501 nan 8.230 nan 0.000 0.473 461 A N 6.358 129.265 122.820 0.146 0.000 2.340 461 A HA 0.943 5.263 4.320 0.000 0.000 0.331 461 A C -2.683 175.054 177.584 0.254 0.000 1.140 461 A CA -1.105 51.034 52.037 0.169 0.000 0.801 461 A CB 0.950 20.045 19.000 0.158 0.000 1.234 461 A HN 0.763 nan 8.150 nan 0.000 0.469 462 P HA 0.428 nan 4.420 nan 0.000 0.276 462 P C -0.868 176.600 177.300 0.279 0.000 1.244 462 P CA -0.025 63.176 63.100 0.167 0.000 0.801 462 P CB 0.656 32.392 31.700 0.060 0.000 1.006 463 W N -0.533 120.794 121.300 0.045 0.000 3.005 463 W HA 0.527 5.187 4.660 0.000 0.000 0.343 463 W C -1.615 174.927 176.519 0.039 0.000 1.243 463 W CA -0.766 56.606 57.345 0.045 0.000 1.186 463 W CB 0.941 30.430 29.460 0.048 0.000 1.453 463 W HN 0.302 nan 8.180 nan 0.000 0.575 464 E N 1.506 121.843 120.200 0.228 0.000 2.272 464 E HA 0.341 4.691 4.350 0.000 0.000 0.269 464 E C -1.076 175.693 176.600 0.282 0.000 0.877 464 E CA -1.374 55.038 56.400 0.020 0.000 0.755 464 E CB 3.161 32.874 29.700 0.021 0.000 1.192 464 E HN 0.320 nan 8.360 nan 0.000 0.422 465 M N 5.034 124.739 119.600 0.175 0.000 2.194 465 M HA 0.198 4.678 4.480 0.000 0.000 0.347 465 M C -2.299 174.101 176.300 0.166 0.000 1.439 465 M CA -1.480 54.005 55.300 0.307 0.000 1.131 465 M CB 0.368 33.125 32.600 0.262 0.000 1.733 465 M HN 0.173 nan 8.290 nan 0.000 0.467 466 P HA 0.196 nan 4.420 nan 0.000 0.277 466 P C -0.429 176.915 177.300 0.072 0.000 1.240 466 P CA -0.327 62.828 63.100 0.092 0.000 0.798 466 P CB 0.875 32.623 31.700 0.080 0.000 0.979 467 K N 0.227 120.656 120.400 0.048 0.000 2.103 467 K HA -0.041 4.279 4.320 0.000 0.000 0.204 467 K C 0.921 177.538 176.600 0.028 0.000 1.052 467 K CA 1.219 57.528 56.287 0.037 0.000 0.945 467 K CB 0.146 32.661 32.500 0.025 0.000 0.722 467 K HN 0.563 nan 8.250 nan 0.000 0.443 468 Q N -0.870 118.940 119.800 0.018 0.000 2.304 468 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 468 Q C -1.764 174.229 176.000 -0.012 0.000 1.035 468 Q CA -0.527 55.275 55.803 -0.001 0.000 0.781 468 Q CB 2.271 31.002 28.738 -0.012 0.000 1.261 468 Q HN 0.157 nan 8.270 nan 0.000 0.444 469 A N 3.119 125.920 122.820 -0.031 0.000 2.586 469 A HA 0.583 4.903 4.320 0.000 0.000 0.291 469 A C -1.823 175.696 177.584 -0.109 0.000 1.062 469 A CA -0.855 51.151 52.037 -0.052 0.000 0.666 469 A CB 1.502 20.498 19.000 -0.006 0.000 1.281 469 A HN 0.713 nan 8.150 nan 0.000 0.421 470 E N 0.050 120.144 120.200 -0.177 0.000 2.256 470 E HA 0.668 5.018 4.350 0.000 0.000 0.267 470 E C -0.104 176.466 176.600 -0.051 0.000 0.892 470 E CA -0.932 55.294 56.400 -0.291 0.000 0.775 470 E CB 2.448 31.607 29.700 -0.902 0.000 1.207 470 E HN 1.082 nan 8.360 nan 0.000 0.420 471 G N 0.313 109.227 108.800 0.191 0.000 2.690 471 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 471 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 471 G C -1.659 173.376 174.900 0.225 0.000 1.399 471 G CA -0.635 44.583 45.100 0.195 0.000 0.890 471 G HN 0.371 nan 8.290 nan 0.000 0.485 472 V N -0.372 119.459 119.914 -0.140 0.000 2.932 472 V HA 0.916 5.036 4.120 0.000 0.000 0.307 472 V C -0.150 175.451 176.094 -0.822 0.000 1.147 472 V CA 0.180 62.014 62.300 -0.777 0.000 0.951 472 V CB 2.099 33.077 31.823 -1.408 0.000 1.031 472 V HN 1.487 nan 8.190 nan 0.000 0.426 473 G N 4.496 112.712 108.800 -0.973 0.000 2.513 473 G HA2 0.738 4.699 3.960 0.000 0.000 0.317 473 G HA3 0.738 4.699 3.960 0.000 0.000 0.317 473 G C -1.664 172.680 174.900 -0.927 0.000 1.277 473 G CA -0.497 44.154 45.100 -0.747 0.000 0.955 473 G HN 0.544 nan 8.290 nan 0.000 0.484 474 F N 1.246 120.996 119.950 -0.335 0.000 2.493 474 F HA 0.581 5.108 4.527 0.000 0.000 0.329 474 F C -0.028 175.681 175.800 -0.151 0.000 1.126 474 F CA -0.899 56.958 58.000 -0.237 0.000 0.937 474 F CB 2.856 41.688 39.000 -0.280 0.000 1.146 474 F HN 0.227 nan 8.300 nan 0.000 0.442 475 V N 3.006 122.981 119.914 0.102 0.000 2.588 475 V HA 0.299 4.419 4.120 0.000 0.000 0.304 475 V C -0.613 175.518 176.094 0.063 0.000 1.042 475 V CA -1.040 61.252 62.300 -0.013 0.000 0.877 475 V CB 1.995 33.710 31.823 -0.181 0.000 0.996 475 V HN 0.710 nan 8.190 nan 0.000 0.425 476 N N 3.042 121.758 118.700 0.026 0.000 2.437 476 N HA 0.513 5.253 4.740 0.000 0.000 0.243 476 N C -0.099 175.425 175.510 0.023 0.000 1.041 476 N CA -0.016 53.038 53.050 0.006 0.000 0.940 476 N CB 1.677 40.184 38.487 0.033 0.000 1.133 476 N HN 0.883 nan 8.380 nan 0.000 0.506 477 A N 4.411 127.172 122.820 -0.098 0.000 2.246 477 A HA 0.464 4.784 4.320 0.000 0.000 0.291 477 A C -1.472 175.879 177.584 -0.389 0.000 1.103 477 A CA -1.240 50.647 52.037 -0.249 0.000 0.844 477 A CB 0.154 19.023 19.000 -0.217 0.000 1.136 477 A HN 0.433 nan 8.150 nan 0.000 0.500 478 P HA -0.099 nan 4.420 nan 0.000 0.220 478 P C 0.801 178.091 177.300 -0.018 0.000 1.144 478 P CA 1.322 64.116 63.100 -0.510 0.000 0.800 478 P CB 0.112 31.508 31.700 -0.507 0.000 0.772 479 R N -1.971 118.504 120.500 -0.042 0.000 2.397 479 R HA 0.435 4.775 4.340 0.000 0.000 0.241 479 R C 1.009 177.306 176.300 -0.005 0.000 0.914 479 R CA 0.360 56.473 56.100 0.022 0.000 1.071 479 R CB 0.565 30.892 30.300 0.045 0.000 1.116 479 R HN 0.175 nan 8.270 nan 0.000 0.524 480 G N -0.259 108.502 108.800 -0.064 0.000 2.265 480 G HA2 -0.108 3.852 3.960 0.000 0.000 0.246 480 G HA3 -0.108 3.852 3.960 0.000 0.000 0.246 480 G C -0.716 174.018 174.900 -0.276 0.000 1.299 480 G CA -0.758 44.246 45.100 -0.160 0.000 1.117 480 G HN 0.182 nan 8.290 nan 0.000 0.485 481 G N -0.099 108.347 108.800 -0.589 0.000 2.372 481 G HA2 0.619 4.579 3.960 0.000 0.000 0.286 481 G HA3 0.619 4.579 3.960 0.000 0.000 0.286 481 G C -0.339 174.333 174.900 -0.380 0.000 1.153 481 G CA 0.426 44.845 45.100 -1.134 0.000 0.985 481 G HN 1.340 nan 8.290 nan 0.000 0.429 482 L N 3.511 124.776 121.223 0.070 0.000 2.307 482 L HA 0.766 5.106 4.340 0.000 0.000 0.284 482 L C 0.135 177.253 176.870 0.413 0.000 1.023 482 L CA -0.575 54.409 54.840 0.241 0.000 0.810 482 L CB 1.889 43.936 42.059 -0.021 0.000 1.231 482 L HN 0.479 nan 8.230 nan 0.000 0.423 483 S N 2.630 118.584 115.700 0.425 0.000 2.547 483 S HA 0.614 5.084 4.470 0.000 0.000 0.281 483 S C -0.914 173.769 174.600 0.137 0.000 1.118 483 S CA -0.759 57.480 58.200 0.065 0.000 0.947 483 S CB 0.989 64.255 63.200 0.111 0.000 1.053 483 S HN 0.762 nan 8.310 nan 0.000 0.482 484 H N 0.626 119.428 119.070 -0.447 0.000 2.495 484 H HA 0.465 5.021 4.556 0.000 0.000 0.348 484 H C -1.548 173.328 175.328 -0.753 0.000 1.113 484 H CA -0.718 55.132 56.048 -0.329 0.000 1.195 484 H CB 1.320 31.023 29.762 -0.100 0.000 1.521 484 H HN 0.618 nan 8.280 nan 0.000 0.509 485 W N 3.971 124.932 121.300 -0.565 0.000 2.619 485 W HA 0.489 5.149 4.660 0.000 0.000 0.327 485 W C -0.731 175.452 176.519 -0.560 0.000 1.027 485 W CA -0.510 56.531 57.345 -0.506 0.000 1.233 485 W CB 1.241 30.388 29.460 -0.521 0.000 1.370 485 W HN 0.318 nan 8.180 nan 0.000 0.453 486 I N 3.577 124.121 120.570 -0.044 0.000 2.569 486 I HA 0.540 4.710 4.170 0.000 0.000 0.296 486 I C -0.560 175.652 176.117 0.159 0.000 1.028 486 I CA -1.227 60.028 61.300 -0.076 0.000 1.082 486 I CB 1.232 39.168 38.000 -0.107 0.000 1.264 486 I HN 0.245 nan 8.210 nan 0.000 0.429 487 R N 7.888 128.448 120.500 0.100 0.000 2.337 487 R HA 0.526 4.866 4.340 0.000 0.000 0.319 487 R C -1.095 175.229 176.300 0.040 0.000 0.954 487 R CA -0.635 55.480 56.100 0.025 0.000 0.840 487 R CB 1.445 31.759 30.300 0.024 0.000 1.164 487 R HN 0.583 nan 8.270 nan 0.000 0.472 488 I N 2.195 122.777 120.570 0.019 0.000 2.365 488 I HA 0.180 4.351 4.170 0.000 0.000 0.291 488 I C 0.289 176.418 176.117 0.020 0.000 1.004 488 I CA -0.365 60.958 61.300 0.039 0.000 1.311 488 I CB 1.299 39.328 38.000 0.048 0.000 1.401 488 I HN 0.368 nan 8.210 nan 0.000 0.491 489 E N 5.424 125.641 120.200 0.029 0.000 2.263 489 E HA 0.203 4.553 4.350 0.000 0.000 0.268 489 E C -0.434 176.181 176.600 0.025 0.000 0.884 489 E CA -0.405 56.006 56.400 0.019 0.000 0.766 489 E CB 1.031 30.739 29.700 0.015 0.000 1.196 489 E HN 0.507 nan 8.360 nan 0.000 0.416 490 D N 3.833 124.246 120.400 0.022 0.000 2.811 490 D HA -0.213 4.427 4.640 0.000 0.000 0.231 490 D C 0.738 177.058 176.300 0.035 0.000 1.157 490 D CA 2.520 56.535 54.000 0.024 0.000 0.716 490 D CB -1.187 39.625 40.800 0.020 0.000 1.077 490 D HN 1.027 nan 8.370 nan 0.000 0.428 491 G N -1.354 107.473 108.800 0.044 0.000 2.184 491 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 491 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 491 G C 0.372 175.313 174.900 0.069 0.000 0.975 491 G CA 0.889 46.027 45.100 0.063 0.000 0.642 491 G HN 0.526 nan 8.290 nan 0.000 0.536 492 K N -0.317 120.117 120.400 0.056 0.000 2.306 492 K HA 0.633 4.953 4.320 0.000 0.000 0.236 492 K C 0.512 177.149 176.600 0.061 0.000 1.013 492 K CA -1.234 55.085 56.287 0.053 0.000 0.857 492 K CB 1.263 33.785 32.500 0.036 0.000 1.214 492 K HN 0.154 nan 8.250 nan 0.000 0.449 493 I N 2.102 122.708 120.570 0.060 0.000 2.483 493 I HA -0.022 4.148 4.170 0.000 0.000 0.291 493 I C 1.485 177.644 176.117 0.070 0.000 1.112 493 I CA 0.269 61.623 61.300 0.090 0.000 1.350 493 I CB 0.456 38.509 38.000 0.088 0.000 1.419 493 I HN 0.812 nan 8.210 nan 0.000 0.523 494 G N 5.531 114.374 108.800 0.072 0.000 2.411 494 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 494 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 494 G C 0.563 175.505 174.900 0.071 0.000 1.166 494 G CA 0.383 45.516 45.100 0.055 0.000 0.802 494 G HN 0.536 nan 8.290 nan 0.000 0.533 495 N N -1.586 117.173 118.700 0.100 0.000 2.324 495 N HA 0.456 5.196 4.740 0.000 0.000 0.285 495 N C -2.409 173.206 175.510 0.174 0.000 1.076 495 N CA -0.895 52.226 53.050 0.118 0.000 0.864 495 N CB 1.979 40.525 38.487 0.097 0.000 1.632 495 N HN -0.074 nan 8.380 nan 0.000 0.478 496 F N 2.241 122.216 119.950 0.042 0.000 2.579 496 F HA 0.455 4.982 4.527 0.000 0.000 0.325 496 F C -1.020 174.787 175.800 0.010 0.000 1.162 496 F CA -0.396 57.623 58.000 0.032 0.000 0.946 496 F CB 1.290 40.272 39.000 -0.030 0.000 1.211 496 F HN 0.240 nan 8.300 nan 0.000 0.447 497 Q N 6.001 125.812 119.800 0.017 0.000 2.340 497 Q HA 0.495 4.835 4.340 0.000 0.000 0.268 497 Q C -1.521 174.505 176.000 0.044 0.000 1.031 497 Q CA -0.985 54.848 55.803 0.050 0.000 0.804 497 Q CB 2.986 31.689 28.738 -0.058 0.000 1.286 497 Q HN 0.578 nan 8.270 nan 0.000 0.448 498 L N 1.791 123.001 121.223 -0.022 0.000 2.295 498 L HA 0.515 4.855 4.340 0.000 0.000 0.285 498 L C -0.304 176.577 176.870 0.018 0.000 1.035 498 L CA -0.623 54.124 54.840 -0.155 0.000 0.806 498 L CB 1.665 43.308 42.059 -0.693 0.000 1.214 498 L HN 0.253 nan 8.230 nan 0.000 0.426 499 V N 4.260 124.306 119.914 0.219 0.000 2.376 499 V HA 0.556 4.676 4.120 0.000 0.000 0.287 499 V C -0.171 176.139 176.094 0.360 0.000 1.015 499 V CA -0.622 61.825 62.300 0.246 0.000 0.834 499 V CB 1.742 33.729 31.823 0.273 0.000 1.001 499 V HN 0.467 nan 8.190 nan 0.000 0.428 500 V N 6.906 127.009 119.914 0.315 0.000 2.769 500 V HA 0.401 4.521 4.120 0.000 0.000 0.312 500 V C -1.505 174.808 176.094 0.366 0.000 1.058 500 V CA -1.727 60.782 62.300 0.348 0.000 0.952 500 V CB 2.293 34.337 31.823 0.370 0.000 1.019 500 V HN 0.556 nan 8.190 nan 0.000 0.445 501 P HA -0.120 nan 4.420 nan 0.000 0.215 501 P C 1.613 179.069 177.300 0.260 0.000 1.157 501 P CA 1.455 64.704 63.100 0.249 0.000 0.874 501 P CB 0.197 31.946 31.700 0.081 0.000 0.790 502 S N -1.244 114.581 115.700 0.208 0.000 2.447 502 S HA -0.089 4.381 4.470 0.000 0.000 0.233 502 S C 1.756 176.451 174.600 0.157 0.000 1.006 502 S CA 1.552 59.854 58.200 0.170 0.000 0.957 502 S CB -1.213 62.083 63.200 0.159 0.000 0.773 502 S HN 0.319 nan 8.310 nan 0.000 0.507 503 T N 0.764 115.423 114.554 0.175 0.000 2.708 503 T HA -0.144 4.206 4.350 0.000 0.000 0.266 503 T C 1.337 176.053 174.700 0.028 0.000 1.037 503 T CA 1.226 63.374 62.100 0.080 0.000 1.146 503 T CB -0.461 68.435 68.868 0.046 0.000 0.865 503 T HN 0.542 nan 8.240 nan 0.000 0.435 504 W N 1.606 122.943 121.300 0.062 0.000 2.333 504 W HA -0.131 4.529 4.660 0.000 0.000 0.316 504 W C 2.870 179.376 176.519 -0.022 0.000 1.215 504 W CA 1.360 58.722 57.345 0.029 0.000 1.278 504 W CB -1.023 28.443 29.460 0.010 0.000 1.154 504 W HN 0.163 nan 8.180 nan 0.000 0.486 505 T N -0.091 114.580 114.554 0.195 0.000 2.937 505 T HA -0.003 4.347 4.350 0.000 0.000 0.260 505 T C 1.464 176.090 174.700 -0.124 0.000 1.051 505 T CA 0.873 62.974 62.100 0.001 0.000 1.141 505 T CB -0.231 68.640 68.868 0.004 0.000 0.879 505 T HN -0.078 nan 8.240 nan 0.000 0.459 506 L N 0.328 121.526 121.223 -0.041 0.000 2.858 506 L HA 0.413 4.753 4.340 0.000 0.000 0.251 506 L C 1.402 178.272 176.870 0.001 0.000 1.149 506 L CA -0.353 54.459 54.840 -0.046 0.000 0.955 506 L CB 0.048 42.106 42.059 -0.002 0.000 1.289 506 L HN 0.145 nan 8.230 nan 0.000 0.542 507 G N 0.869 109.669 108.800 0.001 0.000 2.716 507 G HA2 0.260 4.220 3.960 0.000 0.000 0.251 507 G HA3 0.260 4.220 3.960 0.000 0.000 0.251 507 G C -2.333 172.545 174.900 -0.036 0.000 1.224 507 G CA -0.507 44.580 45.100 -0.022 0.000 0.891 507 G HN -0.093 nan 8.290 nan 0.000 0.561 508 P HA 0.240 nan 4.420 nan 0.000 0.312 508 P C -0.147 177.125 177.300 -0.046 0.000 1.308 508 P CA -0.748 62.285 63.100 -0.113 0.000 0.743 508 P CB 0.977 32.330 31.700 -0.579 0.000 1.364 509 R N -1.054 119.443 120.500 -0.005 0.000 2.734 509 R HA 0.160 4.500 4.340 0.000 0.000 0.266 509 R C 0.651 176.999 176.300 0.081 0.000 1.044 509 R CA -0.104 55.973 56.100 -0.039 0.000 1.128 509 R CB -0.370 29.784 30.300 -0.244 0.000 1.010 509 R HN 0.615 nan 8.270 nan 0.000 0.461 510 C N -0.393 118.919 119.300 0.019 0.000 2.534 510 C HA 0.315 4.775 4.460 0.000 0.000 0.398 510 C C 1.477 176.513 174.990 0.076 0.000 1.609 510 C CA -0.532 58.422 59.018 -0.107 0.000 1.916 510 C CB 0.678 28.042 27.740 -0.626 0.000 1.954 510 C HN 0.951 nan 8.230 nan 0.000 0.508 511 D N -0.510 119.909 120.400 0.032 0.000 2.378 511 D HA -0.081 4.560 4.640 0.000 0.000 0.227 511 D C 1.179 177.523 176.300 0.073 0.000 1.012 511 D CA 0.904 54.963 54.000 0.098 0.000 0.905 511 D CB -0.597 40.308 40.800 0.176 0.000 0.895 511 D HN 0.732 nan 8.370 nan 0.000 0.532 512 K N -0.144 120.264 120.400 0.014 0.000 2.358 512 K HA 0.178 4.498 4.320 0.000 0.000 0.197 512 K C -0.123 176.496 176.600 0.032 0.000 1.025 512 K CA -0.064 56.235 56.287 0.019 0.000 1.104 512 K CB -0.085 32.410 32.500 -0.010 0.000 0.855 512 K HN 0.069 nan 8.250 nan 0.000 0.531 513 N N 1.298 120.044 118.700 0.077 0.000 2.741 513 N HA -0.189 4.551 4.740 0.000 0.000 0.251 513 N C -1.155 174.336 175.510 -0.032 0.000 1.112 513 N CA 0.411 53.492 53.050 0.050 0.000 0.750 513 N CB -0.755 37.771 38.487 0.065 0.000 1.119 513 N HN 0.178 nan 8.380 nan 0.000 0.561 514 K N 1.146 121.523 120.400 -0.037 0.000 2.339 514 K HA 0.198 4.519 4.320 0.000 0.000 0.286 514 K C 0.147 176.711 176.600 -0.060 0.000 1.050 514 K CA -0.410 55.850 56.287 -0.045 0.000 0.956 514 K CB 0.745 33.223 32.500 -0.036 0.000 0.990 514 K HN 0.020 nan 8.250 nan 0.000 0.475 515 L N 2.597 123.778 121.223 -0.069 0.000 2.485 515 L HA -0.055 4.285 4.340 0.000 0.000 0.275 515 L C 0.920 177.759 176.870 -0.052 0.000 1.207 515 L CA 0.612 55.403 54.840 -0.081 0.000 0.855 515 L CB 0.468 42.467 42.059 -0.100 0.000 1.114 515 L HN 0.734 nan 8.230 nan 0.000 0.485 516 S N 3.069 118.739 115.700 -0.050 0.000 2.608 516 S HA 0.319 4.789 4.470 0.000 0.000 0.261 516 S C -1.806 172.753 174.600 -0.070 0.000 1.314 516 S CA -0.964 57.210 58.200 -0.043 0.000 0.992 516 S CB 0.515 63.691 63.200 -0.041 0.000 0.935 516 S HN 0.506 nan 8.310 nan 0.000 0.564 517 P HA -0.113 nan 4.420 nan 0.000 0.216 517 P C 1.706 178.874 177.300 -0.220 0.000 1.153 517 P CA 0.740 63.770 63.100 -0.116 0.000 0.858 517 P CB -0.120 31.505 31.700 -0.125 0.000 0.789 518 V N -0.073 119.586 119.914 -0.426 0.000 2.358 518 V HA -0.259 3.861 4.120 0.000 0.000 0.246 518 V C 2.086 178.115 176.094 -0.108 0.000 1.047 518 V CA 1.995 64.029 62.300 -0.442 0.000 1.035 518 V CB -0.869 30.682 31.823 -0.453 0.000 0.658 518 V HN 0.094 nan 8.190 nan 0.000 0.452 519 E N 0.190 120.333 120.200 -0.095 0.000 2.031 519 E HA -0.187 4.163 4.350 0.000 0.000 0.193 519 E C 2.301 178.870 176.600 -0.052 0.000 0.994 519 E CA 1.426 57.779 56.400 -0.079 0.000 0.800 519 E CB -0.431 29.201 29.700 -0.114 0.000 0.752 519 E HN 0.676 nan 8.360 nan 0.000 0.447 520 A N 1.384 124.181 122.820 -0.038 0.000 1.933 520 A HA -0.206 4.114 4.320 0.000 0.000 0.218 520 A C 2.309 179.926 177.584 0.056 0.000 1.175 520 A CA 1.937 53.971 52.037 -0.005 0.000 0.628 520 A CB -0.688 18.311 19.000 -0.002 0.000 0.814 520 A HN 0.333 nan 8.150 nan 0.000 0.444 521 S N -0.394 115.375 115.700 0.115 0.000 2.447 521 S HA -0.013 4.457 4.470 0.000 0.000 0.233 521 S C 1.716 176.433 174.600 0.196 0.000 1.006 521 S CA 1.277 59.610 58.200 0.220 0.000 0.957 521 S CB -0.531 62.932 63.200 0.438 0.000 0.773 521 S HN 0.445 nan 8.310 nan 0.000 0.507 522 L N 0.792 122.096 121.223 0.134 0.000 2.341 522 L HA 0.197 4.537 4.340 0.000 0.000 0.214 522 L C 0.268 177.175 176.870 0.061 0.000 1.115 522 L CA -0.041 54.864 54.840 0.107 0.000 0.820 522 L CB -0.250 41.853 42.059 0.074 0.000 0.944 522 L HN 0.290 nan 8.230 nan 0.000 0.452 523 I N 1.012 121.607 120.570 0.043 0.000 2.683 523 I HA 0.041 4.212 4.170 0.000 0.000 0.286 523 I C 1.462 177.603 176.117 0.040 0.000 1.175 523 I CA 1.048 62.361 61.300 0.023 0.000 1.429 523 I CB -0.342 37.662 38.000 0.007 0.000 1.371 523 I HN 0.367 nan 8.210 nan 0.000 0.569 524 G N 4.516 113.327 108.800 0.019 0.000 2.194 524 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 524 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 524 G C 0.481 175.343 174.900 -0.063 0.000 0.987 524 G CA 0.042 45.155 45.100 0.021 0.000 0.635 524 G HN 0.590 nan 8.290 nan 0.000 0.520 525 T N 4.303 118.800 114.554 -0.095 0.000 2.853 525 T HA 0.469 4.819 4.350 0.000 0.000 0.298 525 T C -1.962 172.583 174.700 -0.259 0.000 0.978 525 T CA -0.066 61.881 62.100 -0.255 0.000 1.152 525 T CB 1.695 70.519 68.868 -0.073 0.000 0.914 525 T HN 0.255 nan 8.240 nan 0.000 0.539 526 P HA 0.382 nan 4.420 nan 0.000 0.277 526 P C -1.055 176.191 177.300 -0.089 0.000 1.240 526 P CA -0.522 62.446 63.100 -0.220 0.000 0.798 526 P CB 0.730 32.271 31.700 -0.264 0.000 0.979 527 V N 1.932 121.841 119.914 -0.008 0.000 2.419 527 V HA 0.340 4.460 4.120 0.000 0.000 0.287 527 V C 1.199 177.320 176.094 0.045 0.000 1.017 527 V CA -0.338 61.980 62.300 0.030 0.000 0.844 527 V CB 0.816 32.653 31.823 0.022 0.000 1.011 527 V HN 0.656 nan 8.190 nan 0.000 0.429 528 A N 3.026 125.890 122.820 0.074 0.000 1.929 528 A HA 0.007 4.327 4.320 0.000 0.000 0.216 528 A C 0.940 178.518 177.584 -0.011 0.000 1.176 528 A CA 1.571 53.643 52.037 0.058 0.000 0.628 528 A CB -0.014 19.054 19.000 0.114 0.000 0.816 528 A HN 0.737 nan 8.150 nan 0.000 0.444 529 D N -2.015 118.356 120.400 -0.048 0.000 2.386 529 D HA 0.553 5.193 4.640 0.000 0.000 0.247 529 D C 0.534 176.734 176.300 -0.166 0.000 1.336 529 D CA 0.231 54.153 54.000 -0.130 0.000 0.976 529 D CB 1.257 41.913 40.800 -0.239 0.000 1.257 529 D HN 0.062 nan 8.370 nan 0.000 0.570 530 A N 4.130 126.794 122.820 -0.260 0.000 2.070 530 A HA -0.129 4.191 4.320 0.000 0.000 0.220 530 A C 1.787 179.180 177.584 -0.319 0.000 1.159 530 A CA 1.047 52.841 52.037 -0.405 0.000 0.656 530 A CB -0.128 18.290 19.000 -0.971 0.000 0.800 530 A HN 0.538 nan 8.150 nan 0.000 0.453 531 K N -0.845 119.403 120.400 -0.253 0.000 2.366 531 K HA 0.019 4.339 4.320 0.000 0.000 0.198 531 K C 0.135 176.575 176.600 -0.266 0.000 1.044 531 K CA 0.613 56.783 56.287 -0.195 0.000 0.973 531 K CB 0.101 32.520 32.500 -0.134 0.000 0.767 531 K HN 0.331 nan 8.250 nan 0.000 0.475 532 R N 1.165 121.442 120.500 -0.371 0.000 2.653 532 R HA 0.133 4.473 4.340 0.000 0.000 0.269 532 R C -2.600 173.286 176.300 -0.690 0.000 1.603 532 R CA -1.103 54.491 56.100 -0.843 0.000 1.671 532 R CB 1.167 31.261 30.300 -0.343 0.000 1.300 532 R HN -0.052 nan 8.270 nan 0.000 0.668 533 P HA 0.004 nan 4.420 nan 0.000 0.225 533 P C 0.877 178.172 177.300 -0.008 0.000 1.813 533 P CA 0.053 63.059 63.100 -0.157 0.000 1.013 533 P CB 0.822 32.475 31.700 -0.079 0.000 1.961 534 V N 2.210 122.116 119.914 -0.012 0.000 2.594 534 V HA -0.247 3.873 4.120 0.000 0.000 0.253 534 V C 1.947 177.997 176.094 -0.072 0.000 1.069 534 V CA 2.095 64.432 62.300 0.062 0.000 1.082 534 V CB -0.599 31.168 31.823 -0.093 0.000 0.680 534 V HN 0.171 nan 8.190 nan 0.000 0.469 535 E N 0.303 120.512 120.200 0.016 0.000 2.106 535 E HA -0.154 4.196 4.350 0.000 0.000 0.192 535 E C 1.977 178.675 176.600 0.165 0.000 0.984 535 E CA 1.791 58.294 56.400 0.171 0.000 0.806 535 E CB -0.308 29.564 29.700 0.288 0.000 0.750 535 E HN 0.660 nan 8.360 nan 0.000 0.458 536 I N 0.527 121.151 120.570 0.091 0.000 2.226 536 I HA -0.281 3.889 4.170 0.000 0.000 0.245 536 I C 2.131 178.256 176.117 0.014 0.000 1.100 536 I CA 1.038 62.383 61.300 0.076 0.000 1.374 536 I CB -0.277 37.758 38.000 0.058 0.000 1.057 536 I HN 0.118 nan 8.210 nan 0.000 0.413 537 L N 0.135 121.327 121.223 -0.052 0.000 2.083 537 L HA -0.207 4.133 4.340 0.000 0.000 0.209 537 L C 2.785 179.536 176.870 -0.198 0.000 1.083 537 L CA 1.378 56.075 54.840 -0.239 0.000 0.752 537 L CB -0.611 41.352 42.059 -0.159 0.000 0.899 537 L HN 0.199 nan 8.230 nan 0.000 0.433 538 R N -0.687 119.701 120.500 -0.186 0.000 2.083 538 R HA -0.149 4.191 4.340 0.000 0.000 0.237 538 R C 2.317 178.666 176.300 0.081 0.000 1.137 538 R CA 2.002 57.964 56.100 -0.229 0.000 0.951 538 R CB -0.621 29.137 30.300 -0.902 0.000 0.851 538 R HN 0.310 nan 8.270 nan 0.000 0.434 539 T N 0.488 115.136 114.554 0.156 0.000 2.737 539 T HA -0.076 4.274 4.350 0.000 0.000 0.265 539 T C 1.982 176.835 174.700 0.255 0.000 1.038 539 T CA 1.235 63.495 62.100 0.266 0.000 1.144 539 T CB -0.115 68.968 68.868 0.359 0.000 0.866 539 T HN -0.020 nan 8.240 nan 0.000 0.434 540 V N 1.112 121.138 119.914 0.187 0.000 2.287 540 V HA -0.232 3.888 4.120 0.000 0.000 0.248 540 V C 2.152 178.373 176.094 0.211 0.000 1.053 540 V CA 1.848 64.272 62.300 0.207 0.000 1.027 540 V CB -0.726 31.110 31.823 0.022 0.000 0.646 540 V HN 0.659 nan 8.190 nan 0.000 0.447 541 H N 0.191 119.302 119.070 0.069 0.000 2.456 541 H HA -0.119 4.437 4.556 0.000 0.000 0.296 541 H C 2.468 177.652 175.328 -0.240 0.000 1.079 541 H CA 1.192 57.188 56.048 -0.087 0.000 1.322 541 H CB 0.020 29.639 29.762 -0.239 0.000 1.388 541 H HN 0.601 nan 8.280 nan 0.000 0.538 542 S N 0.441 116.104 115.700 -0.061 0.000 2.419 542 S HA -0.176 4.294 4.470 0.000 0.000 0.233 542 S C 1.559 176.065 174.600 -0.157 0.000 1.016 542 S CA 0.978 59.135 58.200 -0.071 0.000 0.974 542 S CB -0.523 62.678 63.200 0.002 0.000 0.786 542 S HN 0.283 nan 8.310 nan 0.000 0.492 543 F N 1.825 121.801 119.950 0.044 0.000 2.710 543 F HA 0.234 4.761 4.527 0.000 0.000 0.298 543 F C 0.933 176.707 175.800 -0.042 0.000 1.137 543 F CA 0.267 58.281 58.000 0.024 0.000 1.444 543 F CB -0.538 38.500 39.000 0.062 0.000 1.111 543 F HN 0.154 nan 8.300 nan 0.000 0.580 544 D N 0.034 120.463 120.400 0.048 0.000 2.746 544 D HA -0.144 4.496 4.640 0.000 0.000 0.241 544 D C -2.429 173.925 176.300 0.091 0.000 1.140 544 D CA -0.168 53.777 54.000 -0.092 0.000 0.707 544 D CB -0.430 40.096 40.800 -0.456 0.000 1.034 544 D HN 0.112 nan 8.370 nan 0.000 0.423 548 A N 0.749 123.638 122.820 0.115 0.000 1.873 548 A HA -0.172 4.148 4.320 0.000 0.000 0.215 548 A C 2.441 180.107 177.584 0.138 0.000 1.186 548 A CA 2.309 54.407 52.037 0.102 0.000 0.616 548 A CB -0.961 18.085 19.000 0.078 0.000 0.823 548 A HN 0.486 nan 8.150 nan 0.000 0.442 549 C N -1.058 118.349 119.300 0.179 0.000 2.393 549 C HA -0.067 4.393 4.460 0.000 0.000 0.276 549 C C 3.030 178.227 174.990 0.344 0.000 1.215 549 C CA 1.045 60.224 59.018 0.268 0.000 1.743 549 C CB -1.569 26.349 27.740 0.296 0.000 2.044 549 C HN 0.703 nan 8.230 nan 0.000 0.464 550 G N -0.755 108.195 108.800 0.251 0.000 2.422 550 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 550 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 550 G C 1.541 176.533 174.900 0.152 0.000 1.140 550 G CA 1.438 46.676 45.100 0.231 0.000 0.775 550 G HN 0.450 nan 8.290 nan 0.000 0.545 551 V N 1.193 121.152 119.914 0.075 0.000 2.672 551 V HA 0.133 4.253 4.120 0.000 0.000 0.242 551 V C 1.146 176.908 176.094 -0.553 0.000 1.059 551 V CA 0.651 62.894 62.300 -0.095 0.000 1.081 551 V CB -0.691 31.221 31.823 0.149 0.000 0.752 551 V HN 0.756 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.082 119.070 0.019 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.988 56.048 -0.099 0.000 1.023 552 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496