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 1wul_1_L DATA FIRST_RESID 19 DATA SEQUENCE SSYSGPIVVD PVTRIEGHLR IEVEVENGKV KNAYSSSTLF RGLEIILKGR DATA SEQUENCE DPRDAQHFTQ RTCGVCTYTH ALASTRCVDN AVGVHIPKNA TYIRNLVLGA DATA SEQUENCE QYLHDHIVHF YHLHALDFVD VTAALKADPA KAAKVASSIS PRKTTAADLK DATA SEQUENCE AVQDKLKTFV ETGQLGPFTN AYFLGGHPAY YLDPETNLIA TAHYLEALRL DATA SEQUENCE QVKAARAMAV FGAKNPHTQF TVVGGVTCYD ALTPQRIAEF EALWKETKAF DATA SEQUENCE VDEVYIPDLL VVAAAYKDWT QYGGTDNFIT FGEFPKDEYD LNSRFFKPGV DATA SEQUENCE VFKRDFKNIK PFDKMQIEEH VRHSWYEGAE ARHPWKGQTQ PKYTDLHGDD DATA SEQUENCE RYSWMKAPRY MGEPMETGPL AQVLIAYSQG HPKVKAVTDA VLAKLGVGPE DATA SEQUENCE ALFSTLGRTA ARGIETAVIA EYVGVMLQEY KDNIAKGDNV ICAPWEMPKQ DATA SEQUENCE AEGVGFVNAP RGGLSHWIRI EDGKIGNFQL VVPSTWTLGP RCDKNKLSPV DATA SEQUENCE EASLIGTPVA DAKRPVEILR TVHSFDPXIA CGVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.637 174.600 0.062 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 1.834 117.568 115.700 0.056 0.000 2.548 20 S HA 0.565 5.035 4.470 0.000 0.000 0.277 20 S C -0.472 174.188 174.600 0.101 0.000 1.315 20 S CA -0.209 58.036 58.200 0.076 0.000 1.050 20 S CB 0.433 63.661 63.200 0.047 0.000 0.918 20 S HN 0.328 nan 8.310 nan 0.000 0.497 21 Y N 3.323 123.620 120.300 -0.005 0.000 2.308 21 Y HA 0.545 5.095 4.550 0.000 0.000 0.329 21 Y C -0.238 175.659 175.900 -0.005 0.000 1.111 21 Y CA -0.177 57.919 58.100 -0.006 0.000 1.179 21 Y CB 1.295 39.751 38.460 -0.008 0.000 1.201 21 Y HN 0.780 nan 8.280 nan 0.000 0.483 22 S N 3.500 118.762 115.700 -0.730 0.000 2.532 22 S HA 0.882 5.352 4.470 0.000 0.000 0.299 22 S C -0.393 173.635 174.600 -0.953 0.000 1.105 22 S CA -0.103 57.746 58.200 -0.586 0.000 1.018 22 S CB 1.396 64.424 63.200 -0.286 0.000 1.021 22 S HN 1.262 nan 8.310 nan 0.000 0.483 23 G N 2.976 111.445 108.800 -0.552 0.000 2.369 23 G HA2 0.236 4.196 3.960 0.000 0.000 0.295 23 G HA3 0.236 4.196 3.960 0.000 0.000 0.295 23 G C -3.643 171.301 174.900 0.074 0.000 1.298 23 G CA -0.854 44.074 45.100 -0.286 0.000 0.940 23 G HN 0.474 nan 8.290 nan 0.000 0.536 24 P HA 0.685 nan 4.420 nan 0.000 0.279 24 P C -0.595 176.846 177.300 0.235 0.000 1.252 24 P CA -0.359 62.840 63.100 0.164 0.000 0.811 24 P CB 1.459 33.214 31.700 0.091 0.000 1.035 25 I N 0.547 121.206 120.570 0.149 0.000 2.582 25 I HA 0.379 4.549 4.170 0.000 0.000 0.292 25 I C -0.528 175.635 176.117 0.077 0.000 1.066 25 I CA -1.184 60.164 61.300 0.080 0.000 1.053 25 I CB 2.548 40.568 38.000 0.033 0.000 1.241 25 I HN -0.019 nan 8.210 nan 0.000 0.421 26 V N 6.111 126.064 119.914 0.065 0.000 2.540 26 V HA 0.455 4.575 4.120 0.000 0.000 0.302 26 V C -0.407 175.735 176.094 0.080 0.000 1.035 26 V CA -0.696 61.652 62.300 0.079 0.000 0.873 26 V CB 2.302 34.173 31.823 0.080 0.000 0.992 26 V HN 0.412 nan 8.190 nan 0.000 0.428 27 V N 3.460 123.430 119.914 0.093 0.000 2.325 27 V HA 0.558 4.678 4.120 0.000 0.000 0.280 27 V C -0.942 175.217 176.094 0.109 0.000 1.016 27 V CA -0.244 62.117 62.300 0.103 0.000 0.818 27 V CB 1.370 33.255 31.823 0.103 0.000 1.019 27 V HN 0.928 nan 8.190 nan 0.000 0.434 28 D N 5.483 125.948 120.400 0.110 0.000 2.478 28 D HA 0.448 5.088 4.640 0.000 0.000 0.240 28 D C -2.344 174.022 176.300 0.110 0.000 1.364 28 D CA -0.690 53.381 54.000 0.119 0.000 0.987 28 D CB 2.494 43.366 40.800 0.121 0.000 1.328 28 D HN 0.408 nan 8.370 nan 0.000 0.584 29 P HA 0.312 nan 4.420 nan 0.000 0.282 29 P C -0.378 176.990 177.300 0.114 0.000 1.249 29 P CA -0.583 62.597 63.100 0.133 0.000 0.806 29 P CB 1.242 33.027 31.700 0.142 0.000 0.984 30 V N 3.265 123.249 119.914 0.117 0.000 2.421 30 V HA 0.091 4.211 4.120 0.000 0.000 0.271 30 V C 1.345 177.511 176.094 0.119 0.000 1.031 30 V CA 0.130 62.489 62.300 0.098 0.000 1.032 30 V CB -0.214 31.657 31.823 0.080 0.000 1.009 30 V HN 0.865 nan 8.190 nan 0.000 0.477 31 T N 2.530 117.156 114.554 0.120 0.000 2.824 31 T HA 0.516 4.866 4.350 0.000 0.000 0.277 31 T C 0.569 175.395 174.700 0.209 0.000 0.975 31 T CA -0.784 61.387 62.100 0.118 0.000 0.966 31 T CB 0.518 69.421 68.868 0.058 0.000 1.054 31 T HN 0.615 nan 8.240 nan 0.000 0.533 32 R N -0.066 120.495 120.500 0.101 0.000 3.422 32 R HA -0.135 4.205 4.340 0.000 0.000 0.267 32 R C -0.112 176.216 176.300 0.047 0.000 1.074 32 R CA 0.818 56.921 56.100 0.005 0.000 0.718 32 R CB -2.145 28.059 30.300 -0.161 0.000 1.157 32 R HN 0.794 nan 8.270 nan 0.000 0.440 33 I N -4.574 116.072 120.570 0.127 0.000 3.264 33 I HA 0.547 4.717 4.170 0.000 0.000 0.315 33 I C -0.054 176.113 176.117 0.083 0.000 1.154 33 I CA -1.245 60.144 61.300 0.149 0.000 0.962 33 I CB 1.947 40.059 38.000 0.187 0.000 1.265 33 I HN -0.216 nan 8.210 nan 0.000 0.463 34 E N 1.847 122.100 120.200 0.088 0.000 2.313 34 E HA 0.540 4.890 4.350 0.000 0.000 0.276 34 E C 0.181 176.783 176.600 0.004 0.000 1.031 34 E CA 1.095 57.521 56.400 0.043 0.000 0.857 34 E CB 1.166 30.909 29.700 0.071 0.000 1.040 34 E HN 1.026 nan 8.360 nan 0.000 0.408 35 G N 3.835 112.566 108.800 -0.115 0.000 2.660 35 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 35 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 35 G C -1.043 173.679 174.900 -0.298 0.000 1.345 35 G CA -0.274 44.686 45.100 -0.233 0.000 0.877 35 G HN 0.752 nan 8.290 nan 0.000 0.549 36 H N -0.752 118.393 119.070 0.124 0.000 2.673 36 H HA 0.597 5.153 4.556 0.000 0.000 0.293 36 H C -0.006 175.419 175.328 0.161 0.000 1.065 36 H CA -0.497 55.631 56.048 0.134 0.000 1.236 36 H CB 1.405 31.246 29.762 0.131 0.000 1.389 36 H HN 0.566 nan 8.280 nan 0.000 0.481 37 L N 2.876 124.235 121.223 0.226 0.000 2.365 37 L HA 0.486 4.826 4.340 0.000 0.000 0.273 37 L C -0.685 176.296 176.870 0.184 0.000 1.000 37 L CA -0.717 54.241 54.840 0.197 0.000 0.819 37 L CB 1.491 43.641 42.059 0.152 0.000 1.284 37 L HN 0.554 nan 8.230 nan 0.000 0.418 38 R N 5.778 126.391 120.500 0.188 0.000 2.393 38 R HA 0.579 4.919 4.340 0.000 0.000 0.315 38 R C -1.570 174.821 176.300 0.152 0.000 0.952 38 R CA -0.679 55.522 56.100 0.168 0.000 0.842 38 R CB 0.975 31.386 30.300 0.185 0.000 1.163 38 R HN 0.611 nan 8.270 nan 0.000 0.450 39 I N 3.974 124.621 120.570 0.129 0.000 2.354 39 I HA 0.286 4.456 4.170 0.000 0.000 0.292 39 I C -0.186 176.005 176.117 0.124 0.000 0.989 39 I CA -0.475 60.897 61.300 0.120 0.000 1.188 39 I CB 1.787 39.842 38.000 0.092 0.000 1.342 39 I HN 0.711 nan 8.210 nan 0.000 0.457 40 E N 5.617 125.906 120.200 0.148 0.000 2.187 40 E HA 0.594 4.945 4.350 0.000 0.000 0.268 40 E C -0.892 175.806 176.600 0.163 0.000 0.896 40 E CA -0.664 55.828 56.400 0.154 0.000 0.766 40 E CB 2.868 32.671 29.700 0.171 0.000 1.142 40 E HN 0.441 nan 8.360 nan 0.000 0.408 41 V N -0.542 119.447 119.914 0.124 0.000 3.001 41 V HA 0.549 4.669 4.120 0.000 0.000 0.314 41 V C -0.645 175.511 176.094 0.103 0.000 1.099 41 V CA -1.052 61.310 62.300 0.104 0.000 0.989 41 V CB 2.032 33.900 31.823 0.075 0.000 1.040 41 V HN 0.595 nan 8.190 nan 0.000 0.434 42 E N 1.315 121.562 120.200 0.079 0.000 2.151 42 E HA 0.661 5.011 4.350 0.000 0.000 0.275 42 E C -1.223 175.408 176.600 0.053 0.000 0.936 42 E CA -0.641 55.794 56.400 0.059 0.000 0.777 42 E CB 2.222 31.942 29.700 0.034 0.000 1.108 42 E HN 0.628 nan 8.360 nan 0.000 0.401 43 V N 2.702 122.658 119.914 0.070 0.000 2.581 43 V HA 0.374 4.494 4.120 0.000 0.000 0.303 43 V C -0.291 175.795 176.094 -0.014 0.000 1.041 43 V CA -0.692 61.649 62.300 0.068 0.000 0.907 43 V CB 1.766 33.715 31.823 0.210 0.000 0.994 43 V HN 0.695 nan 8.190 nan 0.000 0.442 44 E N 3.220 123.413 120.200 -0.012 0.000 2.241 44 E HA 0.395 4.745 4.350 0.000 0.000 0.263 44 E C -0.443 176.144 176.600 -0.022 0.000 0.882 44 E CA -0.559 55.816 56.400 -0.042 0.000 0.769 44 E CB 0.760 30.440 29.700 -0.034 0.000 1.185 44 E HN 0.674 nan 8.360 nan 0.000 0.415 45 N N 3.358 122.037 118.700 -0.035 0.000 2.727 45 N HA -0.222 4.518 4.740 0.000 0.000 0.249 45 N C 0.492 176.014 175.510 0.021 0.000 1.048 45 N CA 1.516 54.561 53.050 -0.008 0.000 0.714 45 N CB -1.301 37.182 38.487 -0.007 0.000 0.959 45 N HN 0.984 nan 8.380 nan 0.000 0.544 46 G N -1.444 107.387 108.800 0.051 0.000 2.162 46 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 46 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 46 G C -0.060 174.865 174.900 0.041 0.000 0.976 46 G CA 0.932 46.075 45.100 0.073 0.000 0.655 46 G HN 0.548 nan 8.290 nan 0.000 0.533 47 K N -0.230 120.186 120.400 0.027 0.000 2.468 47 K HA 0.553 4.873 4.320 0.000 0.000 0.252 47 K C 0.058 176.664 176.600 0.011 0.000 0.932 47 K CA -1.007 55.281 56.287 0.000 0.000 0.794 47 K CB 2.997 35.492 32.500 -0.008 0.000 1.241 47 K HN 0.021 nan 8.250 nan 0.000 0.428 48 V N 3.646 123.561 119.914 0.002 0.000 2.540 48 V HA -0.052 4.068 4.120 0.000 0.000 0.297 48 V C 1.382 177.478 176.094 0.003 0.000 1.024 48 V CA 0.740 63.048 62.300 0.013 0.000 1.105 48 V CB 0.719 32.550 31.823 0.013 0.000 0.938 48 V HN 0.823 nan 8.190 nan 0.000 0.482 49 K N 4.561 124.961 120.400 0.000 0.000 2.370 49 K HA 0.206 4.526 4.320 0.000 0.000 0.194 49 K C 0.574 177.154 176.600 -0.033 0.000 1.070 49 K CA 0.217 56.496 56.287 -0.013 0.000 0.998 49 K CB 0.429 32.922 32.500 -0.013 0.000 0.911 49 K HN 0.783 nan 8.250 nan 0.000 0.533 50 N N -0.786 117.891 118.700 -0.039 0.000 2.598 50 N HA 0.451 5.191 4.740 0.000 0.000 0.263 50 N C -2.215 173.226 175.510 -0.116 0.000 1.254 50 N CA -0.637 52.352 53.050 -0.102 0.000 0.863 50 N CB 2.188 40.624 38.487 -0.085 0.000 1.586 50 N HN 0.132 nan 8.380 nan 0.000 0.491 51 A N 1.557 124.204 122.820 -0.289 0.000 2.574 51 A HA 0.659 4.979 4.320 0.000 0.000 0.297 51 A C -2.262 175.000 177.584 -0.536 0.000 1.062 51 A CA -0.336 51.567 52.037 -0.223 0.000 0.686 51 A CB 1.033 19.969 19.000 -0.106 0.000 1.285 51 A HN 0.599 nan 8.150 nan 0.000 0.403 52 Y N 0.227 120.463 120.300 -0.106 0.000 2.406 52 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 52 Y C 0.497 176.387 175.900 -0.018 0.000 0.975 52 Y CA -0.431 57.547 58.100 -0.204 0.000 1.056 52 Y CB 2.685 40.881 38.460 -0.441 0.000 1.210 52 Y HN 0.599 nan 8.280 nan 0.000 0.448 53 S N 2.460 118.318 115.700 0.264 0.000 2.461 53 S HA 0.416 4.886 4.470 0.000 0.000 0.322 53 S C -0.701 174.073 174.600 0.291 0.000 1.063 53 S CA -0.381 57.950 58.200 0.219 0.000 1.120 53 S CB 0.271 63.545 63.200 0.123 0.000 0.968 53 S HN 0.574 nan 8.310 nan 0.000 0.467 54 S N 4.206 120.047 115.700 0.236 0.000 2.474 54 S HA 0.547 5.017 4.470 0.000 0.000 0.321 54 S C -0.482 174.239 174.600 0.201 0.000 1.080 54 S CA -0.553 57.765 58.200 0.197 0.000 1.106 54 S CB 0.605 63.929 63.200 0.207 0.000 0.984 54 S HN 0.639 nan 8.310 nan 0.000 0.464 55 S N 3.255 119.067 115.700 0.186 0.000 2.457 55 S HA 0.366 4.836 4.470 0.000 0.000 0.289 55 S C 0.973 175.879 174.600 0.509 0.000 1.163 55 S CA -0.613 57.766 58.200 0.298 0.000 1.078 55 S CB 1.258 64.620 63.200 0.270 0.000 0.987 55 S HN 0.878 nan 8.310 nan 0.000 0.482 56 T N 0.237 115.094 114.554 0.505 0.000 3.182 56 T HA 0.388 4.738 4.350 0.000 0.000 0.277 56 T C -0.191 174.785 174.700 0.460 0.000 1.013 56 T CA -0.287 62.167 62.100 0.590 0.000 0.900 56 T CB -0.350 68.751 68.868 0.388 0.000 1.098 56 T HN 0.333 nan 8.240 nan 0.000 0.543 57 L N 1.226 122.674 121.223 0.375 0.000 2.385 57 L HA 0.834 5.174 4.340 0.000 0.000 0.273 57 L C -1.705 175.146 176.870 -0.032 0.000 0.990 57 L CA -1.375 53.530 54.840 0.107 0.000 0.821 57 L CB 1.951 44.107 42.059 0.162 0.000 1.279 57 L HN 0.251 nan 8.230 nan 0.000 0.412 58 F N 4.445 124.034 119.950 -0.601 0.000 2.495 58 F HA 0.615 5.142 4.527 0.000 0.000 0.327 58 F C 0.569 176.138 175.800 -0.385 0.000 1.103 58 F CA -0.305 57.307 58.000 -0.648 0.000 0.949 58 F CB 1.806 39.958 39.000 -1.414 0.000 1.142 58 F HN 0.629 nan 8.300 nan 0.000 0.457 59 R N 2.401 122.347 120.500 -0.922 0.000 2.276 59 R HA 0.313 4.653 4.340 0.000 0.000 0.195 59 R C 0.582 176.313 176.300 -0.948 0.000 0.908 59 R CA 0.337 56.027 56.100 -0.684 0.000 1.083 59 R CB 0.511 30.606 30.300 -0.342 0.000 1.182 59 R HN 0.956 nan 8.270 nan 0.000 0.608 60 G N 1.646 109.601 108.800 -1.408 0.000 2.203 60 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 60 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 60 G C 0.528 175.262 174.900 -0.276 0.000 1.058 60 G CA -0.025 44.561 45.100 -0.856 0.000 0.781 60 G HN 0.144 nan 8.290 nan 0.000 0.496 61 L N -0.708 120.390 121.223 -0.209 0.000 2.083 61 L HA -0.077 4.263 4.340 0.000 0.000 0.209 61 L C 2.742 179.564 176.870 -0.081 0.000 1.083 61 L CA 2.063 56.841 54.840 -0.104 0.000 0.752 61 L CB -0.400 41.612 42.059 -0.078 0.000 0.899 61 L HN 0.477 nan 8.230 nan 0.000 0.433 62 E N 0.463 120.668 120.200 0.007 0.000 2.110 62 E HA -0.208 4.142 4.350 0.000 0.000 0.193 62 E C 2.232 178.851 176.600 0.031 0.000 0.988 62 E CA 1.172 57.605 56.400 0.054 0.000 0.804 62 E CB -0.104 29.685 29.700 0.149 0.000 0.745 62 E HN 0.496 nan 8.360 nan 0.000 0.458 63 I N 0.713 121.309 120.570 0.044 0.000 2.202 63 I HA -0.249 3.921 4.170 0.000 0.000 0.242 63 I C 2.267 178.372 176.117 -0.021 0.000 1.091 63 I CA 1.029 62.356 61.300 0.045 0.000 1.368 63 I CB -0.196 37.864 38.000 0.101 0.000 1.058 63 I HN 0.089 nan 8.210 nan 0.000 0.410 64 I N 0.482 121.014 120.570 -0.063 0.000 2.361 64 I HA -0.268 3.902 4.170 0.000 0.000 0.251 64 I C 2.283 178.249 176.117 -0.251 0.000 1.133 64 I CA 1.319 62.551 61.300 -0.114 0.000 1.413 64 I CB -0.170 37.786 38.000 -0.075 0.000 1.073 64 I HN 0.221 nan 8.210 nan 0.000 0.424 65 L N 0.456 121.504 121.223 -0.292 0.000 2.291 65 L HA -0.089 4.251 4.340 0.000 0.000 0.214 65 L C 1.357 178.100 176.870 -0.213 0.000 1.120 65 L CA 0.351 54.949 54.840 -0.403 0.000 0.799 65 L CB -0.348 41.468 42.059 -0.405 0.000 0.925 65 L HN 0.125 nan 8.230 nan 0.000 0.446 66 K N 0.469 120.809 120.400 -0.100 0.000 2.484 66 K HA 0.127 4.447 4.320 0.000 0.000 0.280 66 K C 1.082 177.655 176.600 -0.046 0.000 1.013 66 K CA 0.938 57.205 56.287 -0.033 0.000 1.029 66 K CB 0.321 32.822 32.500 0.001 0.000 0.902 66 K HN 0.197 nan 8.250 nan 0.000 0.481 67 G N 3.277 112.065 108.800 -0.019 0.000 2.217 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 67 G C 0.092 174.979 174.900 -0.022 0.000 0.990 67 G CA 0.147 45.240 45.100 -0.012 0.000 0.627 67 G HN 0.640 nan 8.290 nan 0.000 0.522 68 R N 0.473 120.937 120.500 -0.061 0.000 2.541 68 R HA 0.436 4.776 4.340 0.000 0.000 0.263 68 R C -0.223 176.071 176.300 -0.011 0.000 1.112 68 R CA -0.471 55.591 56.100 -0.064 0.000 1.170 68 R CB 0.359 30.545 30.300 -0.190 0.000 1.167 68 R HN 0.196 nan 8.270 nan 0.000 0.582 69 D N 1.190 121.605 120.400 0.025 0.000 2.417 69 D HA 0.019 4.659 4.640 0.000 0.000 0.250 69 D C -1.669 174.674 176.300 0.072 0.000 1.166 69 D CA -1.861 52.181 54.000 0.069 0.000 0.881 69 D CB 1.202 42.061 40.800 0.098 0.000 1.164 69 D HN 0.121 nan 8.370 nan 0.000 0.467 70 P HA -0.093 nan 4.420 nan 0.000 0.219 70 P C 1.076 178.427 177.300 0.085 0.000 1.146 70 P CA 1.038 64.196 63.100 0.097 0.000 0.808 70 P CB 0.199 31.966 31.700 0.112 0.000 0.779 71 R N -0.638 119.939 120.500 0.128 0.000 2.193 71 R HA -0.096 4.244 4.340 0.000 0.000 0.229 71 R C 1.184 177.578 176.300 0.155 0.000 1.110 71 R CA 1.101 57.285 56.100 0.140 0.000 0.988 71 R CB -0.549 29.893 30.300 0.236 0.000 0.871 71 R HN 0.247 nan 8.270 nan 0.000 0.458 72 D N 0.211 120.713 120.400 0.171 0.000 2.323 72 D HA 0.035 4.675 4.640 0.000 0.000 0.209 72 D C 1.645 178.084 176.300 0.232 0.000 0.973 72 D CA 0.629 54.801 54.000 0.287 0.000 0.874 72 D CB 0.071 41.055 40.800 0.306 0.000 0.930 72 D HN 0.172 nan 8.370 nan 0.000 0.521 73 A N 1.564 124.388 122.820 0.008 0.000 1.883 73 A HA -0.288 4.032 4.320 0.000 0.000 0.217 73 A C 2.157 179.671 177.584 -0.117 0.000 1.186 73 A CA 2.079 54.006 52.037 -0.184 0.000 0.624 73 A CB -0.806 17.972 19.000 -0.370 0.000 0.822 73 A HN 0.394 nan 8.150 nan 0.000 0.444 74 Q N -1.085 118.628 119.800 -0.145 0.000 2.226 74 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 74 Q C 1.634 177.489 176.000 -0.242 0.000 0.975 74 Q CA 2.011 57.691 55.803 -0.206 0.000 0.866 74 Q CB -0.741 27.804 28.738 -0.321 0.000 0.915 74 Q HN 0.832 nan 8.270 nan 0.000 0.440 75 H N -0.676 118.408 119.070 0.023 0.000 2.363 75 H HA -0.002 4.554 4.556 0.000 0.000 0.301 75 H C 1.230 176.488 175.328 -0.117 0.000 1.074 75 H CA 1.544 57.558 56.048 -0.056 0.000 1.354 75 H CB -0.009 29.710 29.762 -0.072 0.000 1.397 75 H HN 0.202 nan 8.280 nan 0.000 0.516 76 F N 0.433 120.353 119.950 -0.050 0.000 2.113 76 F HA -0.182 4.345 4.527 0.000 0.000 0.297 76 F C 2.823 178.519 175.800 -0.174 0.000 1.103 76 F CA 1.580 59.507 58.000 -0.121 0.000 1.248 76 F CB -0.745 38.160 39.000 -0.158 0.000 0.999 76 F HN 0.217 nan 8.300 nan 0.000 0.475 77 T N -2.337 112.218 114.554 0.001 0.000 2.995 77 T HA -0.185 4.165 4.350 0.000 0.000 0.269 77 T C 1.817 176.488 174.700 -0.050 0.000 1.091 77 T CA 1.053 63.105 62.100 -0.080 0.000 1.128 77 T CB -0.524 68.314 68.868 -0.051 0.000 0.891 77 T HN 0.361 nan 8.240 nan 0.000 0.492 78 Q N 0.637 120.413 119.800 -0.041 0.000 2.181 78 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 78 Q C 1.844 177.719 176.000 -0.209 0.000 0.980 78 Q CA 1.157 56.920 55.803 -0.067 0.000 0.862 78 Q CB -0.054 28.602 28.738 -0.138 0.000 0.905 78 Q HN 0.328 nan 8.270 nan 0.000 0.429 79 R N -0.400 119.944 120.500 -0.260 0.000 2.328 79 R HA 0.039 4.379 4.340 0.000 0.000 0.200 79 R C 1.686 177.945 176.300 -0.067 0.000 0.983 79 R CA 0.704 56.700 56.100 -0.174 0.000 1.062 79 R CB -0.386 29.825 30.300 -0.147 0.000 0.956 79 R HN 0.237 nan 8.270 nan 0.000 0.479 80 T N -0.892 113.571 114.554 -0.153 0.000 2.759 80 T HA -0.129 4.221 4.350 0.000 0.000 0.269 80 T C 0.758 175.431 174.700 -0.045 0.000 1.042 80 T CA 1.271 63.246 62.100 -0.208 0.000 1.140 80 T CB -0.111 68.337 68.868 -0.699 0.000 0.864 80 T HN 0.365 nan 8.240 nan 0.000 0.455 81 C N 0.070 119.417 119.300 0.079 0.000 2.931 81 C HA 0.631 5.091 4.460 0.000 0.000 0.370 81 C C 1.307 176.481 174.990 0.306 0.000 1.071 81 C CA -0.557 58.575 59.018 0.190 0.000 1.266 81 C CB 1.018 28.894 27.740 0.226 0.000 1.691 81 C HN 0.490 nan 8.230 nan 0.000 0.511 82 G N 2.816 111.744 108.800 0.212 0.000 3.088 82 G HA2 0.216 4.176 3.960 0.000 0.000 0.217 82 G HA3 0.216 4.176 3.960 0.000 0.000 0.217 82 G C 0.941 175.873 174.900 0.054 0.000 1.159 82 G CA 0.967 46.103 45.100 0.060 0.000 0.760 82 G HN 0.694 nan 8.290 nan 0.000 0.550 83 V N 1.224 121.205 119.914 0.111 0.000 2.283 83 V HA -0.079 4.041 4.120 0.000 0.000 0.239 83 V C 2.338 178.520 176.094 0.146 0.000 1.035 83 V CA 1.491 63.865 62.300 0.124 0.000 1.018 83 V CB -0.519 31.375 31.823 0.119 0.000 0.658 83 V HN 0.578 nan 8.190 nan 0.000 0.459 84 C N 1.239 120.631 119.300 0.152 0.000 3.089 84 C HA 0.406 4.866 4.460 0.000 0.000 0.548 84 C C 1.145 176.257 174.990 0.202 0.000 1.205 84 C CA -0.993 58.107 59.018 0.136 0.000 1.398 84 C CB -2.417 25.375 27.740 0.086 0.000 1.764 84 C HN 0.453 nan 8.230 nan 0.000 0.638 85 T N -0.329 114.357 114.554 0.221 0.000 2.791 85 T HA 0.144 4.494 4.350 0.000 0.000 0.323 85 T C 0.569 175.478 174.700 0.349 0.000 1.082 85 T CA 1.505 63.793 62.100 0.314 0.000 1.084 85 T CB 0.081 69.085 68.868 0.227 0.000 0.992 85 T HN 1.297 nan 8.240 nan 0.000 0.547 86 Y N 0.288 120.720 120.300 0.220 0.000 2.902 86 Y HA -0.408 4.142 4.550 0.000 0.000 0.486 86 Y C 1.988 177.940 175.900 0.087 0.000 1.163 86 Y CA 2.871 61.073 58.100 0.169 0.000 2.765 86 Y CB -2.026 36.551 38.460 0.196 0.000 0.870 86 Y HN 0.875 nan 8.280 nan 0.000 0.536 87 T N -1.992 112.494 114.554 -0.114 0.000 2.759 87 T HA -0.264 4.086 4.350 0.000 0.000 0.269 87 T C 1.360 175.805 174.700 -0.425 0.000 1.042 87 T CA 1.999 63.881 62.100 -0.364 0.000 1.140 87 T CB -0.710 67.986 68.868 -0.287 0.000 0.864 87 T HN 0.763 nan 8.240 nan 0.000 0.455 88 H N 0.892 119.884 119.070 -0.130 0.000 2.436 88 H HA 0.374 4.930 4.556 0.000 0.000 0.294 88 H C 2.797 178.044 175.328 -0.135 0.000 1.048 88 H CA 0.995 56.991 56.048 -0.086 0.000 1.353 88 H CB -0.378 29.459 29.762 0.125 0.000 1.414 88 H HN 0.574 nan 8.280 nan 0.000 0.536 89 A N 1.385 124.181 122.820 -0.038 0.000 1.902 89 A HA -0.141 4.179 4.320 0.000 0.000 0.217 89 A C 2.446 179.872 177.584 -0.262 0.000 1.181 89 A CA 1.206 53.171 52.037 -0.120 0.000 0.623 89 A CB -0.677 18.293 19.000 -0.050 0.000 0.818 89 A HN 0.275 nan 8.150 nan 0.000 0.443 90 L N -0.325 120.624 121.223 -0.457 0.000 2.056 90 L HA -0.016 4.324 4.340 0.000 0.000 0.207 90 L C 2.647 179.267 176.870 -0.416 0.000 1.078 90 L CA 2.171 56.707 54.840 -0.506 0.000 0.749 90 L CB -0.790 40.796 42.059 -0.788 0.000 0.901 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 A N -1.569 120.945 122.820 -0.510 0.000 1.902 91 A HA -0.165 4.155 4.320 0.000 0.000 0.217 91 A C 2.400 179.689 177.584 -0.492 0.000 1.181 91 A CA 1.928 53.581 52.037 -0.640 0.000 0.623 91 A CB -0.929 17.406 19.000 -1.108 0.000 0.818 91 A HN 0.506 nan 8.150 nan 0.000 0.443 92 S N -0.589 114.957 115.700 -0.256 0.000 2.383 92 S HA -0.102 4.368 4.470 0.000 0.000 0.227 92 S C 2.030 176.606 174.600 -0.041 0.000 1.026 92 S CA 1.702 59.999 58.200 0.162 0.000 0.981 92 S CB -0.401 62.957 63.200 0.264 0.000 0.818 92 S HN 0.705 nan 8.310 nan 0.000 0.472 93 T N 1.942 116.398 114.554 -0.164 0.000 2.777 93 T HA -0.002 4.348 4.350 0.000 0.000 0.266 93 T C 1.871 176.431 174.700 -0.233 0.000 1.040 93 T CA 0.880 62.857 62.100 -0.205 0.000 1.141 93 T CB -0.125 68.603 68.868 -0.234 0.000 0.868 93 T HN 0.321 nan 8.240 nan 0.000 0.444 94 R N 0.138 120.482 120.500 -0.260 0.000 2.096 94 R HA -0.062 4.278 4.340 0.000 0.000 0.235 94 R C 2.849 178.965 176.300 -0.306 0.000 1.127 94 R CA 1.257 57.183 56.100 -0.290 0.000 0.968 94 R CB -0.803 29.313 30.300 -0.306 0.000 0.861 94 R HN 0.418 nan 8.270 nan 0.000 0.440 95 C N 0.054 119.189 119.300 -0.276 0.000 2.453 95 C HA -0.029 4.431 4.460 0.000 0.000 0.277 95 C C 2.523 177.405 174.990 -0.179 0.000 1.262 95 C CA 0.592 59.452 59.018 -0.263 0.000 1.718 95 C CB -0.617 26.999 27.740 -0.207 0.000 2.031 95 C HN 0.278 nan 8.230 nan 0.000 0.480 96 V N 1.319 121.149 119.914 -0.141 0.000 2.453 96 V HA -0.103 4.017 4.120 0.000 0.000 0.247 96 V C 2.295 178.238 176.094 -0.253 0.000 1.048 96 V CA 2.249 64.456 62.300 -0.155 0.000 1.049 96 V CB -0.761 30.976 31.823 -0.145 0.000 0.672 96 V HN 0.501 nan 8.190 nan 0.000 0.457 97 D N 0.429 120.655 120.400 -0.290 0.000 2.116 97 D HA -0.218 4.422 4.640 0.000 0.000 0.193 97 D C 2.108 178.298 176.300 -0.183 0.000 0.998 97 D CA 1.622 55.452 54.000 -0.285 0.000 0.836 97 D CB -0.473 40.171 40.800 -0.260 0.000 0.951 97 D HN 0.475 nan 8.370 nan 0.000 0.449 98 N N 0.660 119.228 118.700 -0.220 0.000 2.120 98 N HA -0.144 4.596 4.740 0.000 0.000 0.188 98 N C 1.752 177.251 175.510 -0.018 0.000 1.024 98 N CA 1.382 54.331 53.050 -0.169 0.000 0.852 98 N CB 0.074 38.394 38.487 -0.278 0.000 1.003 98 N HN 0.062 nan 8.380 nan 0.000 0.424 99 A N 0.954 123.744 122.820 -0.050 0.000 1.933 99 A HA -0.089 4.231 4.320 0.000 0.000 0.218 99 A C 2.255 179.851 177.584 0.022 0.000 1.175 99 A CA 1.805 53.840 52.037 -0.003 0.000 0.628 99 A CB -0.708 18.287 19.000 -0.008 0.000 0.814 99 A HN 0.337 nan 8.150 nan 0.000 0.444 100 V N -3.666 116.246 119.914 -0.003 0.000 3.623 100 V HA 0.485 4.605 4.120 0.000 0.000 0.271 100 V C 1.333 177.493 176.094 0.109 0.000 1.248 100 V CA 0.847 63.189 62.300 0.071 0.000 1.156 100 V CB -0.852 31.011 31.823 0.067 0.000 0.870 100 V HN 1.564 nan 8.190 nan 0.000 0.453 101 G N -0.028 108.834 108.800 0.102 0.000 2.147 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 101 G C 0.077 175.066 174.900 0.149 0.000 1.005 101 G CA 0.330 45.515 45.100 0.142 0.000 0.713 101 G HN 1.210 nan 8.290 nan 0.000 0.515 102 V N 1.470 121.452 119.914 0.113 0.000 2.607 102 V HA 0.531 4.651 4.120 0.000 0.000 0.289 102 V C 0.303 176.442 176.094 0.075 0.000 1.053 102 V CA -0.822 61.560 62.300 0.138 0.000 0.996 102 V CB 0.918 32.796 31.823 0.091 0.000 0.995 102 V HN 0.361 nan 8.190 nan 0.000 0.476 103 H N 7.361 126.500 119.070 0.115 0.000 2.623 103 H HA 0.348 4.904 4.556 0.000 0.000 0.299 103 H C 0.260 175.641 175.328 0.089 0.000 1.052 103 H CA -0.287 55.839 56.048 0.129 0.000 1.231 103 H CB 1.138 30.912 29.762 0.019 0.000 1.389 103 H HN 0.752 nan 8.280 nan 0.000 0.469 104 I N 1.150 121.798 120.570 0.129 0.000 2.882 104 I HA 0.336 4.506 4.170 0.000 0.000 0.286 104 I C -2.375 173.788 176.117 0.076 0.000 1.139 104 I CA -2.109 59.236 61.300 0.075 0.000 1.379 104 I CB 0.233 38.239 38.000 0.010 0.000 1.410 104 I HN 0.154 nan 8.210 nan 0.000 0.594 105 P HA 0.129 nan 4.420 nan 0.000 0.269 105 P C -0.044 177.274 177.300 0.030 0.000 1.215 105 P CA -0.289 62.846 63.100 0.057 0.000 0.780 105 P CB 0.550 32.287 31.700 0.063 0.000 0.898 106 K N 1.080 121.502 120.400 0.036 0.000 2.074 106 K HA -0.197 4.123 4.320 0.000 0.000 0.209 106 K C 1.532 178.150 176.600 0.029 0.000 1.048 106 K CA 1.547 57.826 56.287 -0.012 0.000 0.926 106 K CB -0.313 32.229 32.500 0.069 0.000 0.713 106 K HN 0.409 nan 8.250 nan 0.000 0.444 107 N N 0.668 119.462 118.700 0.158 0.000 2.244 107 N HA -0.114 4.626 4.740 0.000 0.000 0.183 107 N C 1.651 177.180 175.510 0.030 0.000 1.016 107 N CA 1.197 54.381 53.050 0.222 0.000 0.866 107 N CB -0.228 38.388 38.487 0.214 0.000 0.980 107 N HN 0.201 nan 8.380 nan 0.000 0.430 108 A N 0.353 123.171 122.820 -0.003 0.000 1.902 108 A HA -0.101 4.219 4.320 0.000 0.000 0.217 108 A C 2.380 179.938 177.584 -0.044 0.000 1.181 108 A CA 1.809 53.827 52.037 -0.031 0.000 0.623 108 A CB -0.987 18.000 19.000 -0.022 0.000 0.818 108 A HN 0.255 nan 8.150 nan 0.000 0.443 109 T N -1.160 113.345 114.554 -0.081 0.000 2.708 109 T HA -0.159 4.192 4.350 0.000 0.000 0.266 109 T C 1.714 176.335 174.700 -0.133 0.000 1.037 109 T CA 1.771 63.798 62.100 -0.122 0.000 1.146 109 T CB -0.478 68.271 68.868 -0.198 0.000 0.865 109 T HN 0.590 nan 8.240 nan 0.000 0.435 110 Y N 0.845 121.077 120.300 -0.112 0.000 2.128 110 Y HA -0.092 4.458 4.550 0.000 0.000 0.284 110 Y C 2.333 177.999 175.900 -0.389 0.000 1.154 110 Y CA 0.879 58.831 58.100 -0.246 0.000 1.149 110 Y CB -0.353 37.912 38.460 -0.325 0.000 0.976 110 Y HN 0.158 nan 8.280 nan 0.000 0.505 111 I N -0.353 120.029 120.570 -0.314 0.000 2.252 111 I HA -0.291 3.879 4.170 0.000 0.000 0.245 111 I C 2.360 178.462 176.117 -0.025 0.000 1.102 111 I CA 1.265 62.318 61.300 -0.412 0.000 1.385 111 I CB -0.381 37.355 38.000 -0.440 0.000 1.064 111 I HN 0.142 nan 8.210 nan 0.000 0.414 112 R N 0.708 121.294 120.500 0.144 0.000 2.091 112 R HA -0.157 4.183 4.340 0.000 0.000 0.238 112 R C 2.056 178.563 176.300 0.345 0.000 1.136 112 R CA 1.762 58.073 56.100 0.352 0.000 0.959 112 R CB -0.561 29.872 30.300 0.221 0.000 0.856 112 R HN 0.519 nan 8.270 nan 0.000 0.437 113 N N 0.410 119.246 118.700 0.226 0.000 2.120 113 N HA -0.131 4.609 4.740 0.000 0.000 0.188 113 N C 1.837 177.545 175.510 0.329 0.000 1.024 113 N CA 0.803 54.063 53.050 0.350 0.000 0.852 113 N CB -0.041 38.619 38.487 0.288 0.000 1.003 113 N HN 0.124 nan 8.380 nan 0.000 0.424 114 L N 0.583 121.868 121.223 0.104 0.000 2.056 114 L HA -0.124 4.216 4.340 0.000 0.000 0.207 114 L C 2.233 179.212 176.870 0.183 0.000 1.078 114 L CA 0.737 55.596 54.840 0.031 0.000 0.749 114 L CB -0.308 41.589 42.059 -0.271 0.000 0.901 114 L HN 0.032 nan 8.230 nan 0.000 0.433 115 V N -0.272 119.715 119.914 0.121 0.000 2.407 115 V HA -0.272 3.848 4.120 0.000 0.000 0.248 115 V C 2.334 178.573 176.094 0.242 0.000 1.055 115 V CA 1.453 63.775 62.300 0.037 0.000 1.049 115 V CB -0.388 31.208 31.823 -0.377 0.000 0.662 115 V HN 0.314 nan 8.190 nan 0.000 0.455 116 L N 1.387 122.921 121.223 0.518 0.000 2.093 116 L HA 0.022 4.362 4.340 0.000 0.000 0.208 116 L C 2.337 179.623 176.870 0.693 0.000 1.085 116 L CA 2.296 57.541 54.840 0.674 0.000 0.755 116 L CB -1.247 41.177 42.059 0.609 0.000 0.904 116 L HN 0.265 nan 8.230 nan 0.000 0.435 117 G N -1.142 108.049 108.800 0.651 0.000 2.418 117 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 117 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 117 G C 1.595 176.743 174.900 0.412 0.000 1.158 117 G CA 0.720 46.112 45.100 0.487 0.000 0.771 117 G HN 0.601 nan 8.290 nan 0.000 0.545 118 A N 0.299 123.335 122.820 0.360 0.000 1.930 118 A HA -0.061 4.259 4.320 0.000 0.000 0.217 118 A C 2.295 180.045 177.584 0.277 0.000 1.175 118 A CA 2.217 54.420 52.037 0.277 0.000 0.627 118 A CB -0.409 18.728 19.000 0.228 0.000 0.815 118 A HN 0.430 nan 8.150 nan 0.000 0.443 119 Q N -0.987 118.997 119.800 0.306 0.000 2.084 119 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 119 Q C 1.667 177.810 176.000 0.239 0.000 0.978 119 Q CA 2.124 58.087 55.803 0.265 0.000 0.844 119 Q CB -0.696 28.217 28.738 0.291 0.000 0.898 119 Q HN 0.682 nan 8.270 nan 0.000 0.426 120 Y N 0.130 120.525 120.300 0.158 0.000 2.165 120 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 120 Y C 1.982 177.876 175.900 -0.011 0.000 1.155 120 Y CA 1.615 59.709 58.100 -0.011 0.000 1.164 120 Y CB -0.105 38.414 38.460 0.098 0.000 0.978 120 Y HN 0.120 nan 8.280 nan 0.000 0.513 121 L N -1.382 120.032 121.223 0.318 0.000 2.027 121 L HA -0.260 4.080 4.340 0.000 0.000 0.206 121 L C 2.562 179.569 176.870 0.228 0.000 1.074 121 L CA 1.717 56.729 54.840 0.287 0.000 0.745 121 L CB -0.945 41.279 42.059 0.276 0.000 0.898 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 H N 0.289 119.436 119.070 0.128 0.000 2.319 122 H HA -0.240 4.316 4.556 0.000 0.000 0.299 122 H C 1.884 177.272 175.328 0.099 0.000 1.092 122 H CA 2.266 58.365 56.048 0.085 0.000 1.302 122 H CB 0.102 29.900 29.762 0.059 0.000 1.373 122 H HN 0.307 nan 8.280 nan 0.000 0.497 123 D N -0.285 120.172 120.400 0.095 0.000 2.097 123 D HA -0.152 4.488 4.640 0.000 0.000 0.195 123 D C 2.121 178.504 176.300 0.140 0.000 0.989 123 D CA 1.073 55.110 54.000 0.063 0.000 0.827 123 D CB -0.277 40.544 40.800 0.035 0.000 0.966 123 D HN 0.452 nan 8.370 nan 0.000 0.456 124 H N 0.124 119.268 119.070 0.125 0.000 2.389 124 H HA 0.034 4.590 4.556 0.000 0.000 0.299 124 H C 2.352 177.677 175.328 -0.005 0.000 1.081 124 H CA 0.496 56.633 56.048 0.149 0.000 1.345 124 H CB -0.363 29.567 29.762 0.280 0.000 1.393 124 H HN 0.267 nan 8.280 nan 0.000 0.520 125 I N -0.349 120.256 120.570 0.059 0.000 2.179 125 I HA -0.218 3.952 4.170 0.000 0.000 0.242 125 I C 2.287 178.359 176.117 -0.075 0.000 1.088 125 I CA 0.807 62.044 61.300 -0.106 0.000 1.357 125 I CB -0.184 37.837 38.000 0.034 0.000 1.051 125 I HN 0.021 nan 8.210 nan 0.000 0.409 126 V N 0.384 120.239 119.914 -0.097 0.000 2.427 126 V HA -0.313 3.807 4.120 0.000 0.000 0.248 126 V C 2.476 178.555 176.094 -0.025 0.000 1.051 126 V CA 1.970 64.243 62.300 -0.046 0.000 1.048 126 V CB -0.989 30.786 31.823 -0.081 0.000 0.666 126 V HN 0.531 nan 8.190 nan 0.000 0.456 127 H N -0.644 118.416 119.070 -0.017 0.000 2.321 127 H HA -0.230 4.326 4.556 0.000 0.000 0.300 127 H C 2.300 177.620 175.328 -0.015 0.000 1.087 127 H CA 2.395 58.449 56.048 0.010 0.000 1.319 127 H CB -0.174 29.636 29.762 0.081 0.000 1.379 127 H HN 0.452 nan 8.280 nan 0.000 0.501 128 F N 0.500 120.325 119.950 -0.208 0.000 2.102 128 F HA -0.281 4.246 4.527 0.000 0.000 0.298 128 F C 1.941 177.474 175.800 -0.446 0.000 1.105 128 F CA 1.623 59.419 58.000 -0.339 0.000 1.239 128 F CB -0.420 38.231 39.000 -0.582 0.000 0.991 128 F HN 0.093 nan 8.300 nan 0.000 0.474 129 Y N -0.738 119.308 120.300 -0.423 0.000 2.176 129 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 129 Y C 2.500 178.122 175.900 -0.463 0.000 1.122 129 Y CA 2.148 59.913 58.100 -0.558 0.000 1.128 129 Y CB -0.953 37.055 38.460 -0.755 0.000 1.005 129 Y HN 0.122 nan 8.280 nan 0.000 0.509 130 H N -1.518 117.497 119.070 -0.091 0.000 2.547 130 H HA 0.153 4.709 4.556 0.000 0.000 0.272 130 H C 1.575 176.850 175.328 -0.088 0.000 0.971 130 H CA 0.660 56.623 56.048 -0.140 0.000 1.245 130 H CB 0.306 29.925 29.762 -0.238 0.000 1.440 130 H HN 0.210 nan 8.280 nan 0.000 0.540 131 L N -1.058 120.070 121.223 -0.158 0.000 2.433 131 L HA 0.047 4.387 4.340 0.000 0.000 0.200 131 L C 2.081 178.661 176.870 -0.482 0.000 1.059 131 L CA 0.443 55.094 54.840 -0.315 0.000 0.835 131 L CB -0.009 41.837 42.059 -0.355 0.000 1.076 131 L HN 0.286 nan 8.230 nan 0.000 0.481 132 H N 0.634 119.303 119.070 -0.667 0.000 2.399 132 H HA 0.195 4.751 4.556 0.000 0.000 0.300 132 H C 2.075 177.218 175.328 -0.309 0.000 1.048 132 H CA 0.962 56.698 56.048 -0.520 0.000 1.370 132 H CB 0.335 29.829 29.762 -0.446 0.000 1.428 132 H HN 0.179 nan 8.280 nan 0.000 0.534 133 A N 0.832 123.468 122.820 -0.306 0.000 2.019 133 A HA -0.066 4.254 4.320 0.000 0.000 0.219 133 A C 2.388 179.932 177.584 -0.067 0.000 1.164 133 A CA 0.941 52.792 52.037 -0.309 0.000 0.644 133 A CB -0.848 17.890 19.000 -0.437 0.000 0.805 133 A HN 0.418 nan 8.150 nan 0.000 0.449 134 L N -0.325 120.913 121.223 0.026 0.000 2.549 134 L HA -0.126 4.214 4.340 0.000 0.000 0.229 134 L C 1.094 178.076 176.870 0.186 0.000 1.158 134 L CA 0.590 55.521 54.840 0.151 0.000 0.842 134 L CB -0.472 41.744 42.059 0.262 0.000 0.952 134 L HN 0.263 nan 8.230 nan 0.000 0.452 135 D N -0.456 119.909 120.400 -0.058 0.000 2.347 135 D HA -0.068 4.572 4.640 0.000 0.000 0.215 135 D C 1.449 177.209 176.300 -0.900 0.000 0.976 135 D CA 1.234 55.000 54.000 -0.390 0.000 0.884 135 D CB 0.219 40.642 40.800 -0.628 0.000 0.915 135 D HN 0.329 nan 8.370 nan 0.000 0.526 136 F N -0.861 118.830 119.950 -0.432 0.000 2.856 136 F HA 0.161 4.688 4.527 0.000 0.000 0.338 136 F C 0.492 176.219 175.800 -0.121 0.000 1.005 136 F CA -0.201 57.441 58.000 -0.598 0.000 1.155 136 F CB 0.937 39.487 39.000 -0.751 0.000 1.010 136 F HN -0.339 nan 8.300 nan 0.000 0.587 137 V N 1.344 121.332 119.914 0.123 0.000 2.398 137 V HA 0.228 4.348 4.120 0.000 0.000 0.286 137 V C -0.763 175.117 176.094 -0.356 0.000 1.026 137 V CA -0.775 61.509 62.300 -0.027 0.000 0.868 137 V CB 1.461 33.208 31.823 -0.126 0.000 0.982 137 V HN -0.024 nan 8.190 nan 0.000 0.443 138 D N 4.228 124.356 120.400 -0.454 0.000 2.441 138 D HA 0.199 4.839 4.640 0.000 0.000 0.221 138 D C 0.856 176.640 176.300 -0.860 0.000 1.156 138 D CA -0.052 53.310 54.000 -1.064 0.000 0.896 138 D CB 1.702 42.226 40.800 -0.459 0.000 1.028 138 D HN 0.231 nan 8.370 nan 0.000 0.509 139 V N 3.392 122.594 119.914 -1.186 0.000 2.407 139 V HA -0.245 3.875 4.120 0.000 0.000 0.248 139 V C 2.532 178.371 176.094 -0.425 0.000 1.055 139 V CA 2.445 64.321 62.300 -0.708 0.000 1.049 139 V CB -0.700 30.564 31.823 -0.932 0.000 0.662 139 V HN 0.738 nan 8.190 nan 0.000 0.455 140 T N -1.424 112.960 114.554 -0.284 0.000 2.995 140 T HA -0.025 4.326 4.350 0.000 0.000 0.269 140 T C 1.822 176.468 174.700 -0.090 0.000 1.091 140 T CA 1.115 63.159 62.100 -0.093 0.000 1.128 140 T CB -0.335 68.566 68.868 0.055 0.000 0.891 140 T HN 0.449 nan 8.240 nan 0.000 0.492 141 A N 1.444 124.187 122.820 -0.129 0.000 2.121 141 A HA 0.481 4.801 4.320 0.000 0.000 0.218 141 A C 2.689 180.223 177.584 -0.083 0.000 1.154 141 A CA 1.200 53.190 52.037 -0.080 0.000 0.679 141 A CB -1.113 17.845 19.000 -0.069 0.000 0.795 141 A HN 0.689 nan 8.150 nan 0.000 0.458 142 A N 0.059 122.804 122.820 -0.125 0.000 2.024 142 A HA -0.077 4.243 4.320 0.000 0.000 0.220 142 A C 2.000 179.544 177.584 -0.067 0.000 1.164 142 A CA 1.382 53.356 52.037 -0.104 0.000 0.643 142 A CB -0.557 18.358 19.000 -0.141 0.000 0.806 142 A HN 0.512 nan 8.150 nan 0.000 0.451 143 L N -1.052 120.138 121.223 -0.055 0.000 2.191 143 L HA -0.159 4.181 4.340 0.000 0.000 0.212 143 L C 2.116 178.975 176.870 -0.018 0.000 1.103 143 L CA 1.376 56.199 54.840 -0.027 0.000 0.769 143 L CB -0.334 41.717 42.059 -0.012 0.000 0.908 143 L HN 0.368 nan 8.230 nan 0.000 0.438 144 K N 0.108 120.496 120.400 -0.020 0.000 2.426 144 K HA 0.188 4.508 4.320 0.000 0.000 0.193 144 K C 0.869 177.460 176.600 -0.013 0.000 1.028 144 K CA -0.042 56.238 56.287 -0.012 0.000 1.047 144 K CB 0.218 32.714 32.500 -0.007 0.000 0.821 144 K HN 0.174 nan 8.250 nan 0.000 0.513 145 A N 2.085 124.892 122.820 -0.022 0.000 2.406 145 A HA 0.000 4.320 4.320 0.000 0.000 0.243 145 A C -0.230 177.345 177.584 -0.015 0.000 1.082 145 A CA -0.257 51.767 52.037 -0.021 0.000 0.786 145 A CB 0.256 19.237 19.000 -0.031 0.000 1.029 145 A HN 0.129 nan 8.150 nan 0.000 0.495 146 D N 1.572 121.965 120.400 -0.013 0.000 2.339 146 D HA 0.276 4.916 4.640 0.000 0.000 0.241 146 D C -1.606 174.687 176.300 -0.011 0.000 1.183 146 D CA -2.021 51.974 54.000 -0.009 0.000 0.859 146 D CB 1.127 41.923 40.800 -0.007 0.000 1.067 146 D HN 0.135 nan 8.370 nan 0.000 0.484 147 P HA -0.057 nan 4.420 nan 0.000 0.221 147 P C 0.984 178.279 177.300 -0.008 0.000 1.150 147 P CA 0.660 63.753 63.100 -0.011 0.000 0.800 147 P CB 0.235 31.930 31.700 -0.008 0.000 0.787 148 A N 0.754 123.571 122.820 -0.005 0.000 1.898 148 A HA -0.165 4.155 4.320 0.000 0.000 0.216 148 A C 2.395 179.977 177.584 -0.004 0.000 1.181 148 A CA 1.763 53.798 52.037 -0.003 0.000 0.620 148 A CB -1.138 17.861 19.000 -0.002 0.000 0.819 148 A HN 0.134 nan 8.150 nan 0.000 0.442 149 K N -0.211 120.186 120.400 -0.006 0.000 2.057 149 K HA -0.066 4.254 4.320 0.000 0.000 0.207 149 K C 2.115 178.711 176.600 -0.008 0.000 1.049 149 K CA 1.201 57.484 56.287 -0.006 0.000 0.931 149 K CB -0.329 32.167 32.500 -0.006 0.000 0.714 149 K HN 0.345 nan 8.250 nan 0.000 0.440 150 A N 1.028 123.841 122.820 -0.012 0.000 1.902 150 A HA -0.119 4.202 4.320 0.000 0.000 0.217 150 A C 2.324 179.900 177.584 -0.012 0.000 1.181 150 A CA 1.904 53.930 52.037 -0.018 0.000 0.623 150 A CB -0.826 18.157 19.000 -0.028 0.000 0.818 150 A HN 0.488 nan 8.150 nan 0.000 0.443 151 A N -0.403 122.413 122.820 -0.006 0.000 1.930 151 A HA -0.124 4.196 4.320 0.000 0.000 0.217 151 A C 2.119 179.707 177.584 0.006 0.000 1.175 151 A CA 1.633 53.672 52.037 0.003 0.000 0.627 151 A CB -0.371 18.632 19.000 0.005 0.000 0.815 151 A HN 0.489 nan 8.150 nan 0.000 0.443 152 K N -0.320 120.081 120.400 0.002 0.000 2.057 152 K HA -0.086 4.234 4.320 0.000 0.000 0.207 152 K C 1.957 178.559 176.600 0.003 0.000 1.049 152 K CA 1.464 57.752 56.287 0.002 0.000 0.931 152 K CB -0.444 32.055 32.500 -0.001 0.000 0.714 152 K HN 0.345 nan 8.250 nan 0.000 0.440 153 V N 1.452 121.367 119.914 0.001 0.000 2.295 153 V HA -0.244 3.876 4.120 0.000 0.000 0.246 153 V C 2.435 178.536 176.094 0.012 0.000 1.049 153 V CA 2.031 64.333 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 0.336 nan 8.190 nan 0.000 0.447 154 A N -0.492 122.339 122.820 0.018 0.000 1.933 154 A HA -0.198 4.122 4.320 0.000 0.000 0.218 154 A C 2.409 180.018 177.584 0.041 0.000 1.175 154 A CA 2.221 54.286 52.037 0.047 0.000 0.628 154 A CB -0.599 18.438 19.000 0.063 0.000 0.814 154 A HN 0.515 nan 8.150 nan 0.000 0.444 155 S N -0.017 115.697 115.700 0.024 0.000 2.489 155 S HA -0.068 4.402 4.470 0.000 0.000 0.228 155 S C 2.072 176.674 174.600 0.004 0.000 0.995 155 S CA 1.172 59.380 58.200 0.014 0.000 0.934 155 S CB -0.196 63.009 63.200 0.009 0.000 0.771 155 S HN 0.877 nan 8.310 nan 0.000 0.522 156 S N 1.698 117.401 115.700 0.004 0.000 2.528 156 S HA 0.111 4.581 4.470 0.000 0.000 0.219 156 S C 1.529 176.125 174.600 -0.006 0.000 0.985 156 S CA 0.069 58.267 58.200 -0.003 0.000 0.914 156 S CB -0.595 62.603 63.200 -0.003 0.000 0.776 156 S HN 0.711 nan 8.310 nan 0.000 0.526 157 I N -1.646 118.923 120.570 -0.002 0.000 3.968 157 I HA 0.456 4.626 4.170 0.000 0.000 0.328 157 I C 0.415 176.519 176.117 -0.021 0.000 1.290 157 I CA -0.470 60.825 61.300 -0.010 0.000 1.163 157 I CB 0.423 38.424 38.000 0.001 0.000 1.024 157 I HN 0.236 nan 8.210 nan 0.000 0.413 158 S N 1.096 116.786 115.700 -0.018 0.000 2.546 158 S HA 0.546 5.017 4.470 0.000 0.000 0.274 158 S C -2.144 172.436 174.600 -0.032 0.000 1.121 158 S CA -1.039 57.139 58.200 -0.035 0.000 0.887 158 S CB 1.736 64.912 63.200 -0.039 0.000 1.094 158 S HN -0.072 nan 8.310 nan 0.000 0.474 159 P HA -0.018 nan 4.420 nan 0.000 0.223 159 P C 0.148 177.430 177.300 -0.030 0.000 1.151 159 P CA 0.394 63.474 63.100 -0.033 0.000 0.787 159 P CB -0.038 31.639 31.700 -0.039 0.000 0.788 160 R N 1.647 122.124 120.500 -0.038 0.000 2.370 160 R HA 0.115 4.455 4.340 0.000 0.000 0.309 160 R C -0.005 176.289 176.300 -0.009 0.000 1.059 160 R CA -0.119 55.963 56.100 -0.030 0.000 0.981 160 R CB 0.168 30.438 30.300 -0.050 0.000 0.972 160 R HN 0.035 nan 8.270 nan 0.000 0.437 161 K N 3.073 123.471 120.400 -0.004 0.000 2.297 161 K HA 0.126 4.446 4.320 0.000 0.000 0.286 161 K C -0.522 176.088 176.600 0.017 0.000 1.053 161 K CA 0.009 56.299 56.287 0.006 0.000 0.940 161 K CB 1.464 33.965 32.500 0.001 0.000 1.019 161 K HN 0.477 nan 8.250 nan 0.000 0.475 162 T N 1.917 116.487 114.554 0.027 0.000 2.797 162 T HA 0.266 4.616 4.350 0.000 0.000 0.279 162 T C 0.098 174.813 174.700 0.024 0.000 0.991 162 T CA -0.780 61.343 62.100 0.038 0.000 0.979 162 T CB 1.442 70.350 68.868 0.065 0.000 0.943 162 T HN 0.679 nan 8.240 nan 0.000 0.444 163 T N -0.402 114.165 114.554 0.021 0.000 2.948 163 T HA 0.682 5.032 4.350 0.000 0.000 0.285 163 T C 1.705 176.412 174.700 0.011 0.000 1.019 163 T CA -0.411 61.697 62.100 0.013 0.000 1.013 163 T CB 1.271 70.145 68.868 0.011 0.000 1.117 163 T HN 0.465 nan 8.240 nan 0.000 0.533 164 A N 0.911 123.734 122.820 0.006 0.000 1.908 164 A HA 0.119 4.439 4.320 0.000 0.000 0.218 164 A C 2.600 180.187 177.584 0.005 0.000 1.181 164 A CA 2.105 54.144 52.037 0.004 0.000 0.627 164 A CB -1.592 17.410 19.000 0.002 0.000 0.818 164 A HN 1.294 nan 8.150 nan 0.000 0.445 165 A N -0.187 122.637 122.820 0.007 0.000 1.933 165 A HA -0.186 4.134 4.320 0.000 0.000 0.218 165 A C 1.784 179.375 177.584 0.011 0.000 1.175 165 A CA 1.839 53.881 52.037 0.008 0.000 0.628 165 A CB -0.572 18.433 19.000 0.008 0.000 0.814 165 A HN 0.486 nan 8.150 nan 0.000 0.444 166 D N 0.123 120.531 120.400 0.014 0.000 2.104 166 D HA -0.134 4.506 4.640 0.000 0.000 0.194 166 D C 1.897 178.208 176.300 0.018 0.000 0.994 166 D CA 1.270 55.283 54.000 0.021 0.000 0.830 166 D CB -0.282 40.537 40.800 0.030 0.000 0.959 166 D HN 0.466 nan 8.370 nan 0.000 0.452 167 L N 0.331 121.561 121.223 0.010 0.000 2.270 167 L HA -0.026 4.314 4.340 0.000 0.000 0.210 167 L C 2.412 179.280 176.870 -0.004 0.000 1.104 167 L CA 0.488 55.327 54.840 -0.002 0.000 0.804 167 L CB -0.191 41.860 42.059 -0.014 0.000 0.937 167 L HN -0.029 nan 8.230 nan 0.000 0.450 168 K N 0.987 121.388 120.400 0.000 0.000 2.097 168 K HA -0.181 4.139 4.320 0.000 0.000 0.206 168 K C 2.127 178.730 176.600 0.006 0.000 1.049 168 K CA 1.287 57.575 56.287 0.002 0.000 0.933 168 K CB -0.024 32.478 32.500 0.003 0.000 0.717 168 K HN 0.245 nan 8.250 nan 0.000 0.442 169 A N 0.642 123.468 122.820 0.010 0.000 1.908 169 A HA -0.117 4.203 4.320 0.000 0.000 0.218 169 A C 2.207 179.799 177.584 0.014 0.000 1.181 169 A CA 1.680 53.725 52.037 0.013 0.000 0.627 169 A CB -0.592 18.417 19.000 0.016 0.000 0.818 169 A HN 0.180 nan 8.150 nan 0.000 0.445 170 V N -0.331 119.588 119.914 0.010 0.000 2.358 170 V HA -0.292 3.828 4.120 0.000 0.000 0.246 170 V C 2.679 178.772 176.094 -0.002 0.000 1.047 170 V CA 2.232 64.535 62.300 0.005 0.000 1.035 170 V CB -0.778 31.044 31.823 -0.002 0.000 0.658 170 V HN 0.720 nan 8.190 nan 0.000 0.452 171 Q N -0.384 119.412 119.800 -0.006 0.000 2.084 171 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 171 Q C 2.000 178.007 176.000 0.011 0.000 0.978 171 Q CA 1.984 57.783 55.803 -0.007 0.000 0.844 171 Q CB -0.088 28.644 28.738 -0.011 0.000 0.898 171 Q HN 0.631 nan 8.270 nan 0.000 0.426 172 D N 0.059 120.468 120.400 0.016 0.000 2.117 172 D HA -0.154 4.486 4.640 0.000 0.000 0.197 172 D C 1.730 178.054 176.300 0.041 0.000 0.987 172 D CA 1.131 55.146 54.000 0.026 0.000 0.829 172 D CB -0.067 40.746 40.800 0.022 0.000 0.961 172 D HN 0.064 nan 8.370 nan 0.000 0.460 173 K N 0.575 120.998 120.400 0.039 0.000 2.057 173 K HA -0.095 4.225 4.320 0.000 0.000 0.207 173 K C 1.983 178.636 176.600 0.088 0.000 1.049 173 K CA 0.526 56.847 56.287 0.057 0.000 0.931 173 K CB -0.459 32.063 32.500 0.037 0.000 0.714 173 K HN 0.063 nan 8.250 nan 0.000 0.440 174 L N 0.982 122.240 121.223 0.058 0.000 2.093 174 L HA -0.064 4.276 4.340 0.000 0.000 0.208 174 L C 2.053 179.010 176.870 0.145 0.000 1.085 174 L CA 1.789 56.680 54.840 0.085 0.000 0.755 174 L CB -0.475 41.586 42.059 0.002 0.000 0.904 174 L HN 0.135 nan 8.230 nan 0.000 0.435 175 K N -1.121 119.331 120.400 0.087 0.000 2.032 175 K HA -0.178 4.142 4.320 0.000 0.000 0.209 175 K C 1.904 178.561 176.600 0.095 0.000 1.048 175 K CA 2.061 58.394 56.287 0.076 0.000 0.927 175 K CB -0.244 32.282 32.500 0.044 0.000 0.712 175 K HN 0.420 nan 8.250 nan 0.000 0.441 176 T N 0.733 115.349 114.554 0.102 0.000 2.720 176 T HA -0.169 4.181 4.350 0.000 0.000 0.268 176 T C 1.400 176.183 174.700 0.137 0.000 1.037 176 T CA 1.465 63.625 62.100 0.100 0.000 1.144 176 T CB -0.364 68.560 68.868 0.093 0.000 0.864 176 T HN 0.281 nan 8.240 nan 0.000 0.444 177 F N 1.554 121.529 119.950 0.042 0.000 2.069 177 F HA -0.150 4.377 4.527 0.000 0.000 0.298 177 F C 2.263 178.100 175.800 0.062 0.000 1.113 177 F CA 1.087 59.123 58.000 0.060 0.000 1.214 177 F CB -0.399 38.656 39.000 0.090 0.000 0.978 177 F HN -0.099 nan 8.300 nan 0.000 0.474 178 V N 0.370 120.397 119.914 0.189 0.000 2.358 178 V HA -0.261 3.859 4.120 0.000 0.000 0.246 178 V C 1.968 178.056 176.094 -0.011 0.000 1.047 178 V CA 2.186 64.532 62.300 0.076 0.000 1.035 178 V CB -0.647 31.255 31.823 0.131 0.000 0.658 178 V HN 0.339 nan 8.190 nan 0.000 0.452 179 E N 0.263 120.469 120.200 0.010 0.000 2.409 179 E HA -0.146 4.204 4.350 0.000 0.000 0.198 179 E C 2.098 178.676 176.600 -0.037 0.000 1.024 179 E CA 1.284 57.680 56.400 -0.007 0.000 0.861 179 E CB -0.176 29.529 29.700 0.009 0.000 0.788 179 E HN 0.820 nan 8.360 nan 0.000 0.521 180 T N -3.051 111.456 114.554 -0.078 0.000 3.035 180 T HA 0.061 4.411 4.350 0.000 0.000 0.268 180 T C 1.759 176.393 174.700 -0.110 0.000 1.109 180 T CA 0.663 62.703 62.100 -0.099 0.000 1.119 180 T CB 0.092 68.870 68.868 -0.150 0.000 0.900 180 T HN 0.281 nan 8.240 nan 0.000 0.503 181 G N 1.112 109.842 108.800 -0.117 0.000 2.234 181 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 181 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 181 G C 0.083 174.901 174.900 -0.137 0.000 0.987 181 G CA 0.206 45.249 45.100 -0.096 0.000 0.625 181 G HN 0.661 nan 8.290 nan 0.000 0.532 182 Q N 0.343 120.005 119.800 -0.230 0.000 2.503 182 Q HA 0.588 4.928 4.340 0.000 0.000 0.227 182 Q C 1.428 177.181 176.000 -0.412 0.000 1.109 182 Q CA -0.467 55.186 55.803 -0.251 0.000 0.922 182 Q CB 0.592 29.197 28.738 -0.223 0.000 1.249 182 Q HN 0.478 nan 8.270 nan 0.000 0.530 183 L N 0.986 122.093 121.223 -0.192 0.000 2.552 183 L HA 0.035 4.375 4.340 0.000 0.000 0.227 183 L C 1.334 178.297 176.870 0.155 0.000 1.146 183 L CA 0.476 55.310 54.840 -0.010 0.000 0.858 183 L CB -0.661 41.481 42.059 0.137 0.000 0.969 183 L HN 0.921 nan 8.230 nan 0.000 0.451 184 G N 1.338 110.158 108.800 0.033 0.000 2.622 184 G HA2 -0.333 3.627 3.960 0.000 0.000 0.307 184 G HA3 -0.333 3.627 3.960 0.000 0.000 0.307 184 G C -1.503 173.371 174.900 -0.044 0.000 1.226 184 G CA 0.297 45.431 45.100 0.055 0.000 0.997 184 G HN 0.230 nan 8.290 nan 0.000 0.551 185 P HA 0.117 nan 4.420 nan 0.000 0.228 185 P C 1.222 178.319 177.300 -0.340 0.000 1.151 185 P CA 1.184 64.082 63.100 -0.337 0.000 0.770 185 P CB -0.174 31.222 31.700 -0.506 0.000 0.786 186 F N -1.551 118.469 119.950 0.116 0.000 2.727 186 F HA 0.139 4.666 4.527 0.000 0.000 0.302 186 F C 1.051 176.829 175.800 -0.037 0.000 1.097 186 F CA -0.282 57.752 58.000 0.058 0.000 1.330 186 F CB -1.520 37.587 39.000 0.177 0.000 1.084 186 F HN -0.313 nan 8.300 nan 0.000 0.578 187 T N 1.829 116.431 114.554 0.079 0.000 2.871 187 T HA -0.059 4.291 4.350 0.000 0.000 0.296 187 T C 0.760 175.443 174.700 -0.029 0.000 0.998 187 T CA 0.432 62.544 62.100 0.020 0.000 1.162 187 T CB -0.374 68.495 68.868 0.002 0.000 0.947 187 T HN 0.469 nan 8.240 nan 0.000 0.536 188 N N -0.241 118.434 118.700 -0.042 0.000 2.741 188 N HA -0.199 4.541 4.740 0.000 0.000 0.251 188 N C 0.155 175.596 175.510 -0.114 0.000 1.112 188 N CA 0.010 53.031 53.050 -0.048 0.000 0.750 188 N CB -0.770 37.711 38.487 -0.010 0.000 1.119 188 N HN 0.826 nan 8.380 nan 0.000 0.561 189 A N -0.164 122.496 122.820 -0.266 0.000 2.466 189 A HA 0.121 4.441 4.320 0.000 0.000 0.238 189 A C 0.888 178.222 177.584 -0.417 0.000 1.074 189 A CA 0.020 51.744 52.037 -0.521 0.000 0.774 189 A CB 0.106 18.518 19.000 -0.980 0.000 1.015 189 A HN 0.422 nan 8.150 nan 0.000 0.498 190 Y N 0.677 120.764 120.300 -0.355 0.000 2.403 190 Y HA -0.248 4.302 4.550 0.000 0.000 0.291 190 Y C 1.612 177.390 175.900 -0.203 0.000 1.143 190 Y CA 1.311 59.330 58.100 -0.135 0.000 1.257 190 Y CB -0.331 38.152 38.460 0.038 0.000 0.984 190 Y HN 0.863 nan 8.280 nan 0.000 0.550 191 F N -1.034 118.772 119.950 -0.240 0.000 2.780 191 F HA 0.182 4.709 4.527 0.000 0.000 0.299 191 F C 0.352 176.033 175.800 -0.199 0.000 1.146 191 F CA -0.348 57.322 58.000 -0.549 0.000 1.428 191 F CB -0.984 37.388 39.000 -1.046 0.000 1.115 191 F HN -0.243 nan 8.300 nan 0.000 0.583 192 L N 2.101 123.215 121.223 -0.180 0.000 2.462 192 L HA 0.343 4.683 4.340 0.000 0.000 0.272 192 L C 1.408 178.287 176.870 0.016 0.000 1.166 192 L CA 0.705 55.518 54.840 -0.044 0.000 0.880 192 L CB 0.362 42.362 42.059 -0.098 0.000 1.142 192 L HN 0.626 nan 8.230 nan 0.000 0.473 193 G N 2.053 110.879 108.800 0.044 0.000 2.175 193 G HA2 -0.072 3.888 3.960 0.000 0.000 0.244 193 G HA3 -0.072 3.888 3.960 0.000 0.000 0.244 193 G C 0.558 175.491 174.900 0.055 0.000 0.982 193 G CA -0.008 45.115 45.100 0.038 0.000 0.641 193 G HN 1.451 nan 8.290 nan 0.000 0.527 194 G N -1.053 107.794 108.800 0.080 0.000 2.712 194 G HA2 0.372 4.332 3.960 0.000 0.000 0.686 194 G HA3 0.372 4.332 3.960 0.000 0.000 0.686 194 G C -0.815 174.184 174.900 0.166 0.000 1.321 194 G CA 0.462 45.629 45.100 0.112 0.000 0.813 194 G HN 2.098 nan 8.290 nan 0.000 0.599 195 H N 2.296 121.440 119.070 0.123 0.000 3.099 195 H HA 0.401 4.957 4.556 0.000 0.000 0.342 195 H C -1.878 173.611 175.328 0.267 0.000 1.054 195 H CA -0.761 55.400 56.048 0.189 0.000 1.328 195 H CB 2.399 32.318 29.762 0.260 0.000 1.876 195 H HN 0.326 nan 8.280 nan 0.000 0.495 196 P HA -0.039 nan 4.420 nan 0.000 0.222 196 P C 0.820 178.451 177.300 0.552 0.000 1.147 196 P CA 1.123 64.427 63.100 0.341 0.000 0.790 196 P CB 0.181 31.982 31.700 0.169 0.000 0.780 197 A N -1.998 121.275 122.820 0.756 0.000 2.275 197 A HA 0.072 4.392 4.320 0.000 0.000 0.212 197 A C 0.237 177.826 177.584 0.009 0.000 1.201 197 A CA -0.119 52.147 52.037 0.381 0.000 0.843 197 A CB -0.798 18.359 19.000 0.261 0.000 0.873 197 A HN 0.077 nan 8.150 nan 0.000 0.492 198 Y N -0.604 119.808 120.300 0.187 0.000 2.367 198 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 198 Y C 0.511 176.583 175.900 0.286 0.000 0.979 198 Y CA -0.173 58.019 58.100 0.154 0.000 1.161 198 Y CB 0.711 39.268 38.460 0.160 0.000 1.155 198 Y HN 0.299 nan 8.280 nan 0.000 0.503 199 Y N 1.023 121.439 120.300 0.193 0.000 2.462 199 Y HA 0.242 4.792 4.550 0.000 0.000 0.253 199 Y C 0.587 176.460 175.900 -0.044 0.000 1.095 199 Y CA -0.748 57.323 58.100 -0.047 0.000 1.283 199 Y CB -0.185 38.025 38.460 -0.417 0.000 1.138 199 Y HN 0.347 nan 8.280 nan 0.000 0.522 200 L N 2.087 123.420 121.223 0.182 0.000 2.467 200 L HA 0.086 4.426 4.340 0.000 0.000 0.270 200 L C 0.379 177.297 176.870 0.079 0.000 1.205 200 L CA -0.344 54.562 54.840 0.109 0.000 0.828 200 L CB 0.234 42.369 42.059 0.127 0.000 1.101 200 L HN 0.175 nan 8.230 nan 0.000 0.479 201 D N 1.418 121.843 120.400 0.041 0.000 2.383 201 D HA 0.168 4.808 4.640 0.000 0.000 0.248 201 D C -2.117 174.188 176.300 0.008 0.000 1.170 201 D CA -2.049 51.965 54.000 0.024 0.000 0.977 201 D CB 0.319 41.125 40.800 0.010 0.000 1.120 201 D HN 0.131 nan 8.370 nan 0.000 0.481 202 P HA -0.131 nan 4.420 nan 0.000 0.216 202 P C 0.872 178.154 177.300 -0.031 0.000 1.150 202 P CA 1.413 64.500 63.100 -0.021 0.000 0.837 202 P CB 0.185 31.875 31.700 -0.016 0.000 0.786 203 E N -1.227 118.960 120.200 -0.022 0.000 2.072 203 E HA -0.110 4.240 4.350 0.000 0.000 0.191 203 E C 1.998 178.577 176.600 -0.034 0.000 0.985 203 E CA 1.554 57.938 56.400 -0.027 0.000 0.801 203 E CB -1.369 28.320 29.700 -0.018 0.000 0.750 203 E HN 0.195 nan 8.360 nan 0.000 0.452 204 T N 0.462 115.005 114.554 -0.019 0.000 2.821 204 T HA -0.111 4.239 4.350 0.000 0.000 0.267 204 T C 1.487 176.172 174.700 -0.026 0.000 1.046 204 T CA 1.380 63.473 62.100 -0.013 0.000 1.139 204 T CB -0.418 68.458 68.868 0.014 0.000 0.871 204 T HN 0.204 nan 8.240 nan 0.000 0.454 205 N N 0.875 119.553 118.700 -0.036 0.000 2.069 205 N HA -0.094 4.646 4.740 0.000 0.000 0.191 205 N C 1.697 177.142 175.510 -0.109 0.000 1.031 205 N CA 0.861 53.863 53.050 -0.080 0.000 0.852 205 N CB -0.285 38.136 38.487 -0.110 0.000 1.018 205 N HN 0.126 nan 8.380 nan 0.000 0.423 206 L N 1.251 122.416 121.223 -0.097 0.000 2.046 206 L HA -0.063 4.277 4.340 0.000 0.000 0.208 206 L C 1.722 178.511 176.870 -0.134 0.000 1.077 206 L CA 1.422 56.199 54.840 -0.104 0.000 0.747 206 L CB -0.463 41.550 42.059 -0.077 0.000 0.896 206 L HN 0.230 nan 8.230 nan 0.000 0.432 207 I N -0.444 120.037 120.570 -0.149 0.000 2.226 207 I HA -0.305 3.866 4.170 0.000 0.000 0.245 207 I C 2.574 178.472 176.117 -0.366 0.000 1.100 207 I CA 1.280 62.404 61.300 -0.293 0.000 1.374 207 I CB -0.700 37.178 38.000 -0.204 0.000 1.057 207 I HN 0.351 nan 8.210 nan 0.000 0.413 208 A N 0.214 122.963 122.820 -0.117 0.000 1.930 208 A HA -0.176 4.144 4.320 0.000 0.000 0.217 208 A C 2.384 180.017 177.584 0.082 0.000 1.175 208 A CA 2.316 54.387 52.037 0.056 0.000 0.627 208 A CB -1.012 18.029 19.000 0.068 0.000 0.815 208 A HN 0.391 nan 8.150 nan 0.000 0.443 209 T N 0.241 114.769 114.554 -0.044 0.000 2.777 209 T HA 0.038 4.388 4.350 0.000 0.000 0.266 209 T C 2.243 176.961 174.700 0.030 0.000 1.040 209 T CA 1.380 63.445 62.100 -0.058 0.000 1.141 209 T CB -0.420 68.340 68.868 -0.179 0.000 0.868 209 T HN 0.580 nan 8.240 nan 0.000 0.444 210 A N 1.586 124.381 122.820 -0.041 0.000 1.908 210 A HA -0.202 4.119 4.320 0.000 0.000 0.218 210 A C 2.070 179.745 177.584 0.151 0.000 1.181 210 A CA 1.636 53.681 52.037 0.014 0.000 0.627 210 A CB -0.791 18.172 19.000 -0.061 0.000 0.818 210 A HN 0.500 nan 8.150 nan 0.000 0.445 211 H N -2.560 116.554 119.070 0.073 0.000 2.428 211 H HA -0.066 4.490 4.556 0.000 0.000 0.296 211 H C 1.789 176.986 175.328 -0.218 0.000 1.062 211 H CA 1.091 57.127 56.048 -0.020 0.000 1.350 211 H CB -0.807 28.980 29.762 0.042 0.000 1.403 211 H HN 0.734 nan 8.280 nan 0.000 0.533 212 Y N 1.383 121.653 120.300 -0.050 0.000 2.097 212 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 212 Y C 2.244 178.198 175.900 0.091 0.000 1.152 212 Y CA 1.530 59.635 58.100 0.007 0.000 1.136 212 Y CB -0.489 38.068 38.460 0.161 0.000 0.975 212 Y HN 0.046 nan 8.280 nan 0.000 0.498 213 L N 0.143 121.565 121.223 0.331 0.000 2.017 213 L HA -0.211 4.129 4.340 0.000 0.000 0.208 213 L C 2.594 179.493 176.870 0.049 0.000 1.073 213 L CA 1.883 56.835 54.840 0.186 0.000 0.745 213 L CB -0.669 41.479 42.059 0.148 0.000 0.894 213 L HN 0.311 nan 8.230 nan 0.000 0.432 214 E N 0.335 120.571 120.200 0.059 0.000 2.118 214 E HA -0.256 4.094 4.350 0.000 0.000 0.195 214 E C 2.200 178.715 176.600 -0.142 0.000 0.992 214 E CA 1.176 57.583 56.400 0.011 0.000 0.804 214 E CB -0.006 29.774 29.700 0.134 0.000 0.741 214 E HN 0.472 nan 8.360 nan 0.000 0.458 215 A N 0.741 123.440 122.820 -0.202 0.000 2.019 215 A HA -0.130 4.191 4.320 0.000 0.000 0.219 215 A C 2.115 179.616 177.584 -0.138 0.000 1.164 215 A CA 0.818 52.634 52.037 -0.368 0.000 0.644 215 A CB -0.504 18.224 19.000 -0.453 0.000 0.805 215 A HN 0.284 nan 8.150 nan 0.000 0.449 216 L N -1.174 119.988 121.223 -0.102 0.000 2.083 216 L HA -0.189 4.151 4.340 0.000 0.000 0.209 216 L C 2.815 179.584 176.870 -0.168 0.000 1.083 216 L CA 1.421 56.123 54.840 -0.229 0.000 0.752 216 L CB -0.386 41.509 42.059 -0.274 0.000 0.899 216 L HN 0.369 nan 8.230 nan 0.000 0.433 217 R N -0.794 119.616 120.500 -0.151 0.000 2.140 217 R HA -0.012 4.328 4.340 0.000 0.000 0.213 217 R C 2.158 178.356 176.300 -0.171 0.000 1.059 217 R CA 0.353 56.373 56.100 -0.133 0.000 1.000 217 R CB -0.152 30.087 30.300 -0.101 0.000 0.910 217 R HN 0.259 nan 8.270 nan 0.000 0.455 218 L N 2.207 123.260 121.223 -0.282 0.000 2.083 218 L HA -0.208 4.132 4.340 0.000 0.000 0.209 218 L C 1.979 178.703 176.870 -0.243 0.000 1.083 218 L CA 2.057 56.676 54.840 -0.367 0.000 0.752 218 L CB -0.535 41.031 42.059 -0.821 0.000 0.899 218 L HN 0.201 nan 8.230 nan 0.000 0.433 219 Q N -0.812 118.873 119.800 -0.191 0.000 2.226 219 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 219 Q C 1.841 177.887 176.000 0.076 0.000 0.975 219 Q CA 1.822 57.617 55.803 -0.012 0.000 0.866 219 Q CB -1.329 27.387 28.738 -0.038 0.000 0.915 219 Q HN 0.308 nan 8.270 nan 0.000 0.440 220 V N 1.121 121.021 119.914 -0.024 0.000 2.332 220 V HA -0.309 3.811 4.120 0.000 0.000 0.248 220 V C 2.206 178.267 176.094 -0.055 0.000 1.055 220 V CA 2.380 64.657 62.300 -0.039 0.000 1.038 220 V CB -0.582 31.204 31.823 -0.062 0.000 0.651 220 V HN 0.430 nan 8.190 nan 0.000 0.450 221 K N 0.166 120.524 120.400 -0.071 0.000 2.057 221 K HA -0.091 4.229 4.320 0.000 0.000 0.206 221 K C 2.350 178.905 176.600 -0.075 0.000 1.050 221 K CA 1.410 57.646 56.287 -0.084 0.000 0.935 221 K CB -0.469 31.970 32.500 -0.101 0.000 0.715 221 K HN 0.463 nan 8.250 nan 0.000 0.439 222 A N 1.601 124.404 122.820 -0.027 0.000 1.908 222 A HA -0.170 4.150 4.320 0.000 0.000 0.218 222 A C 2.368 179.949 177.584 -0.005 0.000 1.181 222 A CA 2.043 54.098 52.037 0.030 0.000 0.627 222 A CB -0.716 18.369 19.000 0.142 0.000 0.818 222 A HN 0.354 nan 8.150 nan 0.000 0.445 223 A N -0.640 122.142 122.820 -0.063 0.000 1.929 223 A HA -0.082 4.238 4.320 0.000 0.000 0.216 223 A C 2.214 179.698 177.584 -0.167 0.000 1.176 223 A CA 1.467 53.345 52.037 -0.266 0.000 0.628 223 A CB -0.466 18.271 19.000 -0.437 0.000 0.816 223 A HN 0.550 nan 8.150 nan 0.000 0.444 224 R N -0.112 120.312 120.500 -0.127 0.000 2.105 224 R HA -0.137 4.204 4.340 0.000 0.000 0.239 224 R C 2.187 178.407 176.300 -0.133 0.000 1.135 224 R CA 1.407 57.437 56.100 -0.116 0.000 0.967 224 R CB -0.408 29.833 30.300 -0.098 0.000 0.861 224 R HN 0.429 nan 8.270 nan 0.000 0.442 225 A N 0.897 123.625 122.820 -0.153 0.000 1.948 225 A HA -0.209 4.111 4.320 0.000 0.000 0.220 225 A C 2.168 179.697 177.584 -0.091 0.000 1.177 225 A CA 1.796 53.711 52.037 -0.203 0.000 0.636 225 A CB -0.445 18.342 19.000 -0.356 0.000 0.815 225 A HN 0.394 nan 8.150 nan 0.000 0.449 226 M N -0.824 118.721 119.600 -0.092 0.000 2.229 226 M HA -0.089 4.391 4.480 0.000 0.000 0.264 226 M C 2.348 178.529 176.300 -0.198 0.000 1.063 226 M CA 1.282 56.505 55.300 -0.127 0.000 1.114 226 M CB -0.254 32.273 32.600 -0.122 0.000 1.387 226 M HN 0.465 nan 8.290 nan 0.000 0.420 227 A N -0.373 122.355 122.820 -0.153 0.000 2.067 227 A HA 0.010 4.330 4.320 0.000 0.000 0.217 227 A C 2.174 179.680 177.584 -0.130 0.000 1.156 227 A CA 0.653 52.614 52.037 -0.126 0.000 0.683 227 A CB -0.648 18.300 19.000 -0.086 0.000 0.808 227 A HN 0.265 nan 8.150 nan 0.000 0.455 228 V N -0.906 118.903 119.914 -0.176 0.000 2.287 228 V HA -0.254 3.866 4.120 0.000 0.000 0.248 228 V C 2.192 178.215 176.094 -0.118 0.000 1.053 228 V CA 2.196 64.385 62.300 -0.184 0.000 1.027 228 V CB -0.895 30.747 31.823 -0.302 0.000 0.646 228 V HN 0.594 nan 8.190 nan 0.000 0.447 229 F N 0.561 120.400 119.950 -0.186 0.000 2.530 229 F HA 0.315 4.842 4.527 0.000 0.000 0.292 229 F C 2.150 177.643 175.800 -0.511 0.000 1.109 229 F CA 0.543 58.339 58.000 -0.340 0.000 1.450 229 F CB -1.026 37.673 39.000 -0.502 0.000 1.114 229 F HN 0.194 nan 8.300 nan 0.000 0.560 230 G N -1.467 107.079 108.800 -0.423 0.000 3.502 230 G HA2 0.439 4.399 3.960 0.000 0.000 0.267 230 G HA3 0.439 4.399 3.960 0.000 0.000 0.267 230 G C 1.206 176.057 174.900 -0.082 0.000 1.090 230 G CA 0.512 45.245 45.100 -0.611 0.000 0.795 230 G HN 0.391 nan 8.290 nan 0.000 0.535 231 A N -0.205 122.597 122.820 -0.030 0.000 2.097 231 A HA -0.174 4.146 4.320 0.000 0.000 0.229 231 A C 0.816 178.409 177.584 0.016 0.000 0.571 231 A CA 1.940 53.998 52.037 0.036 0.000 1.156 231 A CB -1.636 17.426 19.000 0.103 0.000 1.413 231 A HN 1.401 nan 8.150 nan 0.000 0.705 232 K N -0.784 119.625 120.400 0.015 0.000 2.625 232 K HA 0.610 4.930 4.320 0.000 0.000 0.284 232 K C -1.149 175.451 176.600 -0.000 0.000 0.984 232 K CA -0.090 56.200 56.287 0.006 0.000 0.865 232 K CB 0.905 33.423 32.500 0.031 0.000 1.468 232 K HN 0.826 nan 8.250 nan 0.000 0.407 233 N N 1.383 120.061 118.700 -0.037 0.000 2.310 233 N HA 0.479 5.219 4.740 0.000 0.000 0.292 233 N C -2.718 172.740 175.510 -0.086 0.000 1.049 233 N CA -1.113 51.899 53.050 -0.064 0.000 0.849 233 N CB 1.854 40.266 38.487 -0.125 0.000 1.532 233 N HN 0.503 nan 8.380 nan 0.000 0.479 234 P HA 0.264 nan 4.420 nan 0.000 0.274 234 P C -1.286 175.994 177.300 -0.033 0.000 1.246 234 P CA 0.247 63.258 63.100 -0.147 0.000 0.795 234 P CB 0.277 31.768 31.700 -0.348 0.000 1.006 235 H N -2.140 116.980 119.070 0.083 0.000 3.194 235 H HA -0.090 4.466 4.556 0.000 0.000 0.347 235 H C 0.087 175.499 175.328 0.141 0.000 1.106 235 H CA -0.086 56.033 56.048 0.118 0.000 1.110 235 H CB -1.431 28.382 29.762 0.086 0.000 1.586 235 H HN 0.599 nan 8.280 nan 0.000 0.391 236 T N 0.032 114.783 114.554 0.328 0.000 2.748 236 T HA 0.164 4.514 4.350 0.000 0.000 0.304 236 T C 0.673 175.577 174.700 0.340 0.000 1.041 236 T CA -0.332 61.956 62.100 0.313 0.000 1.033 236 T CB 2.074 71.173 68.868 0.384 0.000 0.995 236 T HN 0.645 nan 8.240 nan 0.000 0.536 237 Q N 0.618 120.644 119.800 0.377 0.000 3.712 237 Q HA 0.376 4.716 4.340 0.000 0.000 0.242 237 Q C -0.795 175.418 176.000 0.354 0.000 0.837 237 Q CA -0.549 55.435 55.803 0.303 0.000 0.826 237 Q CB 0.104 28.967 28.738 0.209 0.000 1.529 237 Q HN 0.869 nan 8.270 nan 0.000 0.405 238 F N -2.214 117.797 119.950 0.102 0.000 2.974 238 F HA 0.383 4.910 4.527 0.000 0.000 0.357 238 F C 0.114 175.954 175.800 0.066 0.000 1.114 238 F CA -0.395 57.647 58.000 0.069 0.000 1.099 238 F CB 0.427 39.448 39.000 0.034 0.000 1.205 238 F HN 0.005 nan 8.300 nan 0.000 0.535 239 T N 1.646 115.863 114.554 -0.562 0.000 2.907 239 T HA 0.711 5.061 4.350 0.000 0.000 0.284 239 T C -0.265 174.324 174.700 -0.184 0.000 1.004 239 T CA -0.220 61.581 62.100 -0.499 0.000 1.063 239 T CB 2.101 70.644 68.868 -0.543 0.000 0.992 239 T HN 0.526 nan 8.240 nan 0.000 0.483 240 V N -0.869 118.966 119.914 -0.130 0.000 3.130 240 V HA 0.705 4.825 4.120 0.000 0.000 0.310 240 V C -0.048 175.986 176.094 -0.100 0.000 1.158 240 V CA -1.462 60.816 62.300 -0.035 0.000 1.029 240 V CB 1.414 33.287 31.823 0.083 0.000 1.057 240 V HN 0.811 nan 8.190 nan 0.000 0.436 241 V N 2.527 122.358 119.914 -0.138 0.000 2.644 241 V HA 0.434 4.554 4.120 0.000 0.000 0.305 241 V C 1.729 177.647 176.094 -0.294 0.000 1.053 241 V CA 1.902 63.944 62.300 -0.430 0.000 1.186 241 V CB -0.149 31.091 31.823 -0.971 0.000 0.895 241 V HN 2.004 nan 8.190 nan 0.000 0.490 242 G N 2.705 111.340 108.800 -0.276 0.000 2.213 242 G HA2 0.098 4.058 3.960 0.000 0.000 0.236 242 G HA3 0.098 4.058 3.960 0.000 0.000 0.236 242 G C 0.675 175.588 174.900 0.020 0.000 0.991 242 G CA 0.092 45.178 45.100 -0.024 0.000 0.629 242 G HN 1.980 nan 8.290 nan 0.000 0.517 243 G N -1.925 106.856 108.800 -0.031 0.000 2.530 243 G HA2 0.582 4.542 3.960 0.000 0.000 0.081 243 G HA3 0.582 4.542 3.960 0.000 0.000 0.081 243 G C -0.265 174.595 174.900 -0.067 0.000 1.062 243 G CA 1.199 46.279 45.100 -0.033 0.000 1.108 243 G HN 1.959 nan 8.290 nan 0.000 0.466 244 V N -2.458 117.425 119.914 -0.052 0.000 3.160 244 V HA 0.872 4.992 4.120 0.000 0.000 0.310 244 V C 0.898 176.958 176.094 -0.056 0.000 1.181 244 V CA 0.796 63.071 62.300 -0.043 0.000 1.047 244 V CB 1.312 33.178 31.823 0.071 0.000 1.068 244 V HN 1.761 nan 8.190 nan 0.000 0.441 245 T N -2.699 111.860 114.554 0.007 0.000 3.001 245 T HA 0.071 4.421 4.350 0.000 0.000 0.251 245 T C 0.781 175.443 174.700 -0.063 0.000 1.040 245 T CA 0.788 62.886 62.100 -0.003 0.000 0.985 245 T CB -0.750 68.184 68.868 0.110 0.000 1.011 245 T HN 1.456 nan 8.240 nan 0.000 0.509 246 C N 1.990 121.262 119.300 -0.045 0.000 2.400 246 C HA 0.550 5.010 4.460 0.000 0.000 0.457 246 C C 1.343 176.288 174.990 -0.074 0.000 1.020 246 C CA -1.616 57.410 59.018 0.014 0.000 1.258 246 C CB -2.626 25.158 27.740 0.073 0.000 1.532 246 C HN 0.407 nan 8.230 nan 0.000 0.537 247 Y N 0.425 120.767 120.300 0.070 0.000 2.315 247 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 247 Y C 2.252 178.181 175.900 0.048 0.000 1.154 247 Y CA 2.075 60.206 58.100 0.052 0.000 1.229 247 Y CB -0.224 38.264 38.460 0.048 0.000 0.980 247 Y HN 0.569 nan 8.280 nan 0.000 0.540 248 D N -0.197 120.315 120.400 0.185 0.000 2.263 248 D HA -0.119 4.521 4.640 0.000 0.000 0.208 248 D C 2.060 178.436 176.300 0.128 0.000 0.971 248 D CA 0.930 55.016 54.000 0.142 0.000 0.867 248 D CB -0.155 40.723 40.800 0.130 0.000 0.929 248 D HN 0.289 nan 8.370 nan 0.000 0.492 249 A N -0.310 122.560 122.820 0.083 0.000 2.172 249 A HA -0.034 4.286 4.320 0.000 0.000 0.216 249 A C 2.126 179.707 177.584 -0.005 0.000 1.154 249 A CA 0.520 52.556 52.037 -0.002 0.000 0.701 249 A CB -0.474 18.314 19.000 -0.353 0.000 0.789 249 A HN 0.350 nan 8.150 nan 0.000 0.465 250 L N 0.263 121.506 121.223 0.034 0.000 2.492 250 L HA 0.014 4.354 4.340 0.000 0.000 0.223 250 L C 1.393 178.253 176.870 -0.016 0.000 1.132 250 L CA 0.593 55.431 54.840 -0.004 0.000 0.850 250 L CB -0.567 41.513 42.059 0.035 0.000 0.966 250 L HN 0.492 nan 8.230 nan 0.000 0.454 251 T N -3.497 111.083 114.554 0.045 0.000 2.913 251 T HA 0.150 4.500 4.350 0.000 0.000 0.297 251 T C -1.709 173.013 174.700 0.037 0.000 1.029 251 T CA -1.637 60.487 62.100 0.039 0.000 1.104 251 T CB 1.128 70.033 68.868 0.062 0.000 0.964 251 T HN -0.166 nan 8.240 nan 0.000 0.532 252 P HA -0.098 nan 4.420 nan 0.000 0.218 252 P C 1.457 178.789 177.300 0.054 0.000 1.148 252 P CA 1.061 64.172 63.100 0.019 0.000 0.822 252 P CB 0.052 31.755 31.700 0.004 0.000 0.784 253 Q N -0.907 118.928 119.800 0.057 0.000 2.046 253 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 253 Q C 2.345 178.401 176.000 0.093 0.000 0.975 253 Q CA 1.317 57.158 55.803 0.063 0.000 0.836 253 Q CB -0.473 28.296 28.738 0.051 0.000 0.896 253 Q HN 0.087 nan 8.270 nan 0.000 0.428 254 R N 0.259 120.837 120.500 0.129 0.000 2.092 254 R HA 0.011 4.351 4.340 0.000 0.000 0.231 254 R C 2.205 178.666 176.300 0.269 0.000 1.119 254 R CA 0.997 57.209 56.100 0.188 0.000 0.970 254 R CB -0.560 29.897 30.300 0.262 0.000 0.864 254 R HN 0.366 nan 8.270 nan 0.000 0.440 255 I N 0.580 121.326 120.570 0.293 0.000 2.226 255 I HA -0.253 3.917 4.170 0.000 0.000 0.245 255 I C 2.401 178.668 176.117 0.249 0.000 1.100 255 I CA 1.371 62.872 61.300 0.336 0.000 1.374 255 I CB -0.364 37.748 38.000 0.186 0.000 1.057 255 I HN 0.077 nan 8.210 nan 0.000 0.413 256 A N 0.017 122.930 122.820 0.155 0.000 1.930 256 A HA -0.241 4.079 4.320 0.000 0.000 0.217 256 A C 2.320 179.970 177.584 0.109 0.000 1.175 256 A CA 1.699 53.808 52.037 0.120 0.000 0.627 256 A CB -0.542 18.503 19.000 0.075 0.000 0.815 256 A HN 0.494 nan 8.150 nan 0.000 0.443 257 E N -1.154 119.103 120.200 0.095 0.000 2.047 257 E HA -0.197 4.153 4.350 0.000 0.000 0.191 257 E C 1.785 178.400 176.600 0.026 0.000 0.987 257 E CA 1.231 57.657 56.400 0.044 0.000 0.799 257 E CB -0.274 29.441 29.700 0.025 0.000 0.752 257 E HN 0.584 nan 8.360 nan 0.000 0.449 258 F N 2.001 121.875 119.950 -0.126 0.000 2.091 258 F HA -0.236 4.291 4.527 0.000 0.000 0.299 258 F C 2.305 178.113 175.800 0.014 0.000 1.103 258 F CA 2.294 60.177 58.000 -0.195 0.000 1.228 258 F CB -0.203 38.524 39.000 -0.456 0.000 0.984 258 F HN 0.075 nan 8.300 nan 0.000 0.477 259 E N 0.023 120.371 120.200 0.247 0.000 2.110 259 E HA -0.209 4.141 4.350 0.000 0.000 0.193 259 E C 2.208 178.928 176.600 0.199 0.000 0.988 259 E CA 1.037 57.617 56.400 0.301 0.000 0.804 259 E CB -0.324 29.550 29.700 0.290 0.000 0.745 259 E HN 0.488 nan 8.360 nan 0.000 0.458 260 A N 0.649 123.513 122.820 0.074 0.000 1.930 260 A HA -0.118 4.202 4.320 0.000 0.000 0.217 260 A C 2.138 179.684 177.584 -0.063 0.000 1.175 260 A CA 1.003 53.043 52.037 0.004 0.000 0.627 260 A CB -0.507 18.491 19.000 -0.004 0.000 0.815 260 A HN 0.295 nan 8.150 nan 0.000 0.443 261 L N -2.438 118.720 121.223 -0.109 0.000 2.072 261 L HA -0.154 4.186 4.340 0.000 0.000 0.205 261 L C 2.487 179.255 176.870 -0.170 0.000 1.079 261 L CA 1.449 56.194 54.840 -0.158 0.000 0.752 261 L CB -0.527 41.405 42.059 -0.211 0.000 0.906 261 L HN 0.778 nan 8.230 nan 0.000 0.436 262 W N 1.563 122.611 121.300 -0.421 0.000 2.335 262 W HA -0.225 4.435 4.660 0.000 0.000 0.311 262 W C 2.416 178.840 176.519 -0.160 0.000 1.213 262 W CA 1.493 58.626 57.345 -0.355 0.000 1.274 262 W CB -0.146 29.036 29.460 -0.463 0.000 1.148 262 W HN -0.114 nan 8.180 nan 0.000 0.498 263 K N -0.009 120.086 120.400 -0.508 0.000 2.063 263 K HA -0.262 4.058 4.320 0.000 0.000 0.208 263 K C 2.080 178.407 176.600 -0.455 0.000 1.048 263 K CA 1.971 57.811 56.287 -0.744 0.000 0.928 263 K CB -0.459 31.814 32.500 -0.378 0.000 0.713 263 K HN 0.331 nan 8.250 nan 0.000 0.442 264 E N 0.089 120.130 120.200 -0.264 0.000 2.106 264 E HA -0.139 4.211 4.350 0.000 0.000 0.192 264 E C 1.584 178.109 176.600 -0.126 0.000 0.984 264 E CA 1.370 57.674 56.400 -0.161 0.000 0.806 264 E CB 0.186 29.818 29.700 -0.113 0.000 0.750 264 E HN 0.175 nan 8.360 nan 0.000 0.458 265 T N 0.812 115.273 114.554 -0.155 0.000 2.708 265 T HA -0.168 4.182 4.350 0.000 0.000 0.266 265 T C 1.781 176.464 174.700 -0.029 0.000 1.037 265 T CA 1.514 63.579 62.100 -0.059 0.000 1.146 265 T CB -0.177 68.671 68.868 -0.034 0.000 0.865 265 T HN 0.160 nan 8.240 nan 0.000 0.435 266 K N 1.107 121.368 120.400 -0.231 0.000 2.097 266 K HA -0.014 4.306 4.320 0.000 0.000 0.206 266 K C 2.466 178.993 176.600 -0.122 0.000 1.049 266 K CA 1.181 57.344 56.287 -0.208 0.000 0.933 266 K CB -0.306 31.890 32.500 -0.506 0.000 0.717 266 K HN 0.269 nan 8.250 nan 0.000 0.442 267 A N 0.611 123.339 122.820 -0.153 0.000 1.933 267 A HA -0.157 4.163 4.320 0.000 0.000 0.218 267 A C 1.986 179.564 177.584 -0.009 0.000 1.175 267 A CA 1.288 53.270 52.037 -0.092 0.000 0.628 267 A CB -0.779 18.162 19.000 -0.099 0.000 0.814 267 A HN 0.531 nan 8.150 nan 0.000 0.444 268 F N 0.495 120.393 119.950 -0.087 0.000 2.146 268 F HA -0.130 4.397 4.527 0.000 0.000 0.298 268 F C 2.215 178.033 175.800 0.030 0.000 1.096 268 F CA 1.753 59.726 58.000 -0.045 0.000 1.275 268 F CB -0.129 38.845 39.000 -0.043 0.000 1.008 268 F HN 0.034 nan 8.300 nan 0.000 0.480 269 V N 0.468 120.505 119.914 0.206 0.000 2.287 269 V HA -0.334 3.786 4.120 0.000 0.000 0.248 269 V C 1.968 178.044 176.094 -0.030 0.000 1.053 269 V CA 2.370 64.777 62.300 0.179 0.000 1.027 269 V CB -0.653 31.292 31.823 0.204 0.000 0.646 269 V HN 0.298 nan 8.190 nan 0.000 0.447 270 D N -0.640 119.724 120.400 -0.060 0.000 2.194 270 D HA -0.081 4.559 4.640 0.000 0.000 0.204 270 D C 2.160 178.380 176.300 -0.133 0.000 0.964 270 D CA 0.998 54.940 54.000 -0.096 0.000 0.846 270 D CB -0.005 40.749 40.800 -0.078 0.000 0.962 270 D HN 0.571 nan 8.370 nan 0.000 0.490 271 E N -0.566 119.535 120.200 -0.165 0.000 2.431 271 E HA 0.065 4.415 4.350 0.000 0.000 0.200 271 E C 1.436 177.871 176.600 -0.275 0.000 0.995 271 E CA 0.077 56.368 56.400 -0.182 0.000 0.915 271 E CB 1.240 30.847 29.700 -0.154 0.000 0.930 271 E HN 0.050 nan 8.360 nan 0.000 0.496 272 V N -0.338 119.316 119.914 -0.434 0.000 3.054 272 V HA -0.071 4.049 4.120 0.000 0.000 0.227 272 V C 1.574 177.494 176.094 -0.290 0.000 1.252 272 V CA 0.266 62.203 62.300 -0.606 0.000 1.279 272 V CB -0.533 30.499 31.823 -1.318 0.000 1.118 272 V HN 0.164 nan 8.190 nan 0.000 0.504 273 Y N 1.746 121.784 120.300 -0.437 0.000 2.089 273 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 273 Y C 2.341 178.066 175.900 -0.291 0.000 1.139 273 Y CA 1.641 59.635 58.100 -0.178 0.000 1.123 273 Y CB -0.517 37.920 38.460 -0.038 0.000 0.980 273 Y HN 0.106 nan 8.280 nan 0.000 0.493 274 I N 0.924 121.271 120.570 -0.373 0.000 2.179 274 I HA -0.182 3.988 4.170 0.000 0.000 0.242 274 I C -0.384 175.561 176.117 -0.286 0.000 1.088 274 I CA 1.271 62.287 61.300 -0.473 0.000 1.357 274 I CB -2.741 35.035 38.000 -0.373 0.000 1.051 274 I HN 0.167 nan 8.210 nan 0.000 0.409 275 P HA -0.135 nan 4.420 nan 0.000 0.216 275 P C 1.152 178.419 177.300 -0.056 0.000 1.150 275 P CA 1.467 64.506 63.100 -0.102 0.000 0.837 275 P CB 0.049 31.709 31.700 -0.067 0.000 0.786 276 D N -1.129 119.270 120.400 -0.003 0.000 2.117 276 D HA -0.123 4.517 4.640 0.000 0.000 0.198 276 D C 1.820 178.115 176.300 -0.009 0.000 0.982 276 D CA 0.800 54.863 54.000 0.104 0.000 0.828 276 D CB -0.909 40.100 40.800 0.348 0.000 0.967 276 D HN 0.018 nan 8.370 nan 0.000 0.464 277 L N 0.544 121.601 121.223 -0.277 0.000 2.042 277 L HA -0.131 4.209 4.340 0.000 0.000 0.210 277 L C 2.015 178.750 176.870 -0.224 0.000 1.076 277 L CA 1.543 56.122 54.840 -0.436 0.000 0.749 277 L CB -0.571 41.053 42.059 -0.724 0.000 0.893 277 L HN 0.035 nan 8.230 nan 0.000 0.432 278 L N -2.092 119.019 121.223 -0.186 0.000 2.109 278 L HA -0.136 4.204 4.340 0.000 0.000 0.207 278 L C 2.519 179.350 176.870 -0.066 0.000 1.086 278 L CA 0.663 55.428 54.840 -0.125 0.000 0.760 278 L CB -0.623 41.365 42.059 -0.118 0.000 0.910 278 L HN 0.133 nan 8.230 nan 0.000 0.437 279 V N -0.467 119.425 119.914 -0.037 0.000 2.358 279 V HA -0.218 3.902 4.120 0.000 0.000 0.246 279 V C 2.401 178.506 176.094 0.020 0.000 1.047 279 V CA 1.479 63.778 62.300 -0.001 0.000 1.035 279 V CB 0.299 32.134 31.823 0.020 0.000 0.658 279 V HN 0.172 nan 8.190 nan 0.000 0.452 280 V N 0.293 120.219 119.914 0.021 0.000 2.343 280 V HA -0.233 3.887 4.120 0.000 0.000 0.247 280 V C 2.695 178.813 176.094 0.039 0.000 1.051 280 V CA 2.020 64.342 62.300 0.037 0.000 1.036 280 V CB -1.170 30.606 31.823 -0.079 0.000 0.654 280 V HN 0.596 nan 8.190 nan 0.000 0.451 281 A N -0.014 122.774 122.820 -0.054 0.000 1.933 281 A HA -0.080 4.240 4.320 0.000 0.000 0.218 281 A C 2.399 180.016 177.584 0.055 0.000 1.175 281 A CA 1.939 53.959 52.037 -0.028 0.000 0.628 281 A CB -0.686 18.265 19.000 -0.081 0.000 0.814 281 A HN 0.571 nan 8.150 nan 0.000 0.444 282 A N -0.348 122.488 122.820 0.026 0.000 1.969 282 A HA 0.231 4.551 4.320 0.000 0.000 0.218 282 A C 2.356 179.969 177.584 0.047 0.000 1.169 282 A CA 1.777 53.830 52.037 0.027 0.000 0.635 282 A CB -0.709 18.292 19.000 0.001 0.000 0.810 282 A HN 1.007 nan 8.150 nan 0.000 0.445 283 A N -2.341 120.514 122.820 0.058 0.000 2.067 283 A HA 0.167 4.487 4.320 0.000 0.000 0.217 283 A C 1.083 178.661 177.584 -0.010 0.000 1.156 283 A CA 0.613 52.646 52.037 -0.007 0.000 0.683 283 A CB -0.354 18.613 19.000 -0.055 0.000 0.808 283 A HN 0.528 nan 8.150 nan 0.000 0.455 284 Y N -0.553 119.879 120.300 0.219 0.000 2.781 284 Y HA 0.269 4.819 4.550 0.000 0.000 0.326 284 Y C 1.400 177.516 175.900 0.360 0.000 1.019 284 Y CA -0.389 57.941 58.100 0.384 0.000 1.372 284 Y CB 0.366 38.956 38.460 0.216 0.000 1.260 284 Y HN 0.144 nan 8.280 nan 0.000 0.546 285 K N 0.503 121.089 120.400 0.311 0.000 2.442 285 K HA -0.142 4.178 4.320 0.000 0.000 0.198 285 K C 1.204 177.910 176.600 0.176 0.000 1.042 285 K CA 1.287 57.692 56.287 0.197 0.000 0.958 285 K CB 0.132 32.687 32.500 0.093 0.000 0.766 285 K HN 0.566 nan 8.250 nan 0.000 0.474 286 D N -0.606 119.941 120.400 0.244 0.000 2.309 286 D HA -0.200 4.440 4.640 0.000 0.000 0.212 286 D C 0.972 177.186 176.300 -0.142 0.000 0.968 286 D CA 0.710 54.748 54.000 0.064 0.000 0.882 286 D CB -0.576 40.315 40.800 0.152 0.000 0.918 286 D HN 0.246 nan 8.370 nan 0.000 0.503 287 W N 1.814 123.198 121.300 0.139 0.000 3.077 287 W HA 0.070 4.730 4.660 0.000 0.000 0.245 287 W C 1.872 178.400 176.519 0.015 0.000 1.316 287 W CA 1.062 58.494 57.345 0.145 0.000 1.537 287 W CB -0.264 29.368 29.460 0.287 0.000 1.131 287 W HN 0.063 nan 8.180 nan 0.000 0.695 288 T N -3.229 111.353 114.554 0.047 0.000 3.113 288 T HA -0.124 4.226 4.350 0.000 0.000 0.263 288 T C 1.335 175.951 174.700 -0.140 0.000 1.143 288 T CA 0.867 62.960 62.100 -0.011 0.000 1.090 288 T CB -0.059 68.799 68.868 -0.017 0.000 0.922 288 T HN 0.273 nan 8.240 nan 0.000 0.521 289 Q N -0.241 119.300 119.800 -0.431 0.000 2.319 289 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 289 Q C -0.786 174.864 176.000 -0.582 0.000 0.896 289 Q CA 0.090 55.550 55.803 -0.572 0.000 0.942 289 Q CB 0.373 28.626 28.738 -0.808 0.000 1.083 289 Q HN 0.631 nan 8.270 nan 0.000 0.510 290 Y N -1.237 119.008 120.300 -0.092 0.000 2.570 290 Y HA 0.556 5.106 4.550 0.000 0.000 0.345 290 Y C 1.025 176.982 175.900 0.094 0.000 1.014 290 Y CA -1.208 56.848 58.100 -0.074 0.000 1.063 290 Y CB 1.511 39.784 38.460 -0.311 0.000 1.272 290 Y HN 0.018 nan 8.280 nan 0.000 0.477 291 G N 0.019 109.001 108.800 0.303 0.000 2.137 291 G HA2 -0.116 3.844 3.960 0.000 0.000 0.237 291 G HA3 -0.116 3.844 3.960 0.000 0.000 0.237 291 G C 0.337 175.391 174.900 0.257 0.000 1.002 291 G CA -0.088 45.189 45.100 0.295 0.000 0.702 291 G HN 1.177 nan 8.290 nan 0.000 0.515 292 G N -0.715 108.226 108.800 0.235 0.000 2.537 292 G HA2 0.806 4.766 3.960 0.000 0.000 0.273 292 G HA3 0.806 4.766 3.960 0.000 0.000 0.273 292 G C 0.286 175.333 174.900 0.245 0.000 1.189 292 G CA 0.836 46.094 45.100 0.264 0.000 0.881 292 G HN 1.470 nan 8.290 nan 0.000 0.535 293 T N -2.446 112.267 114.554 0.265 0.000 2.841 293 T HA 0.492 4.842 4.350 0.000 0.000 0.296 293 T C -0.275 174.452 174.700 0.046 0.000 1.166 293 T CA -0.732 61.442 62.100 0.123 0.000 1.007 293 T CB 2.414 71.319 68.868 0.061 0.000 1.253 293 T HN 0.242 nan 8.240 nan 0.000 0.511 294 D N 0.252 120.596 120.400 -0.095 0.000 2.323 294 D HA 0.167 4.807 4.640 0.000 0.000 0.218 294 D C -0.018 176.189 176.300 -0.154 0.000 0.973 294 D CA 0.618 54.582 54.000 -0.060 0.000 0.890 294 D CB 0.249 41.037 40.800 -0.020 0.000 1.011 294 D HN 0.498 nan 8.370 nan 0.000 0.499 295 N N 0.102 118.529 118.700 -0.455 0.000 2.240 295 N HA 0.398 5.138 4.740 0.000 0.000 0.302 295 N C -1.151 173.834 175.510 -0.874 0.000 1.106 295 N CA -0.377 52.419 53.050 -0.425 0.000 0.778 295 N CB 2.067 40.465 38.487 -0.148 0.000 1.431 295 N HN -0.138 nan 8.380 nan 0.000 0.479 296 F N 0.633 120.470 119.950 -0.188 0.000 2.569 296 F HA 0.596 5.123 4.527 0.000 0.000 0.312 296 F C -0.100 175.487 175.800 -0.356 0.000 1.109 296 F CA -0.836 57.055 58.000 -0.182 0.000 0.919 296 F CB 2.165 41.147 39.000 -0.030 0.000 1.211 296 F HN 0.233 nan 8.300 nan 0.000 0.446 297 I N 1.317 121.730 120.570 -0.261 0.000 2.686 297 I HA 0.713 4.883 4.170 0.000 0.000 0.295 297 I C -1.222 174.607 176.117 -0.479 0.000 1.114 297 I CA -0.007 61.009 61.300 -0.474 0.000 1.038 297 I CB 2.361 39.899 38.000 -0.769 0.000 1.238 297 I HN 0.644 nan 8.210 nan 0.000 0.420 298 T N 5.301 119.588 114.554 -0.444 0.000 2.932 298 T HA 0.483 4.833 4.350 0.000 0.000 0.318 298 T C -0.212 174.317 174.700 -0.285 0.000 1.265 298 T CA -0.316 61.536 62.100 -0.412 0.000 1.036 298 T CB 0.989 69.722 68.868 -0.226 0.000 1.209 298 T HN 0.478 nan 8.240 nan 0.000 0.484 299 F N 1.775 121.490 119.950 -0.391 0.000 2.721 299 F HA 0.404 4.931 4.527 0.000 0.000 0.301 299 F C 1.647 177.301 175.800 -0.243 0.000 1.096 299 F CA -0.137 57.584 58.000 -0.465 0.000 1.308 299 F CB 0.725 39.492 39.000 -0.388 0.000 1.086 299 F HN 0.944 nan 8.300 nan 0.000 0.587 300 G N 1.980 110.809 108.800 0.048 0.000 2.733 300 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 300 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 300 G C -1.308 173.656 174.900 0.106 0.000 1.373 300 G CA -0.723 44.439 45.100 0.105 0.000 0.838 300 G HN 0.233 nan 8.290 nan 0.000 0.588 301 E N -0.873 119.420 120.200 0.155 0.000 2.407 301 E HA 0.705 5.055 4.350 0.000 0.000 0.279 301 E C -0.241 176.368 176.600 0.014 0.000 1.012 301 E CA -0.564 55.793 56.400 -0.072 0.000 0.800 301 E CB 0.731 30.262 29.700 -0.282 0.000 1.276 301 E HN 1.644 nan 8.360 nan 0.000 0.452 302 F N 0.572 120.627 119.950 0.174 0.000 2.561 302 F HA -0.133 4.394 4.527 0.000 0.000 0.427 302 F C -2.135 173.741 175.800 0.126 0.000 1.139 302 F CA 0.084 58.181 58.000 0.161 0.000 1.360 302 F CB -0.929 38.203 39.000 0.220 0.000 1.972 302 F HN 0.230 nan 8.300 nan 0.000 0.767 303 P HA 0.116 nan 4.420 nan 0.000 0.274 303 P C 0.263 177.606 177.300 0.072 0.000 1.231 303 P CA -0.281 62.883 63.100 0.107 0.000 0.790 303 P CB 1.360 33.086 31.700 0.044 0.000 0.951 304 K N 0.326 120.764 120.400 0.063 0.000 2.211 304 K HA 0.044 4.364 4.320 0.000 0.000 0.201 304 K C 0.270 176.877 176.600 0.012 0.000 1.052 304 K CA 1.017 57.311 56.287 0.012 0.000 0.973 304 K CB 0.073 32.601 32.500 0.046 0.000 0.766 304 K HN 0.515 nan 8.250 nan 0.000 0.466 305 D N 0.853 121.285 120.400 0.054 0.000 2.549 305 D HA 0.078 4.718 4.640 0.000 0.000 0.251 305 D C 0.452 176.813 176.300 0.102 0.000 1.153 305 D CA -0.092 53.967 54.000 0.099 0.000 0.861 305 D CB 1.289 42.159 40.800 0.116 0.000 1.207 305 D HN -0.183 nan 8.370 nan 0.000 0.543 306 E N 2.510 122.777 120.200 0.111 0.000 2.401 306 E HA -0.157 4.193 4.350 0.000 0.000 0.199 306 E C 0.346 176.867 176.600 -0.131 0.000 1.023 306 E CA 0.817 57.204 56.400 -0.020 0.000 0.859 306 E CB 0.183 29.840 29.700 -0.071 0.000 0.780 306 E HN 0.619 nan 8.360 nan 0.000 0.523 307 Y N -0.272 120.031 120.300 0.005 0.000 2.507 307 Y HA 0.149 4.699 4.550 0.000 0.000 0.254 307 Y C 0.197 176.122 175.900 0.042 0.000 1.171 307 Y CA -0.348 57.763 58.100 0.019 0.000 1.238 307 Y CB 0.859 39.350 38.460 0.051 0.000 1.148 307 Y HN -0.192 nan 8.280 nan 0.000 0.525 308 D N -0.032 120.450 120.400 0.137 0.000 2.402 308 D HA 0.226 4.866 4.640 0.000 0.000 0.252 308 D C 0.562 176.895 176.300 0.056 0.000 1.294 308 D CA -0.119 53.939 54.000 0.097 0.000 0.948 308 D CB 0.856 41.717 40.800 0.102 0.000 1.202 308 D HN 0.098 nan 8.370 nan 0.000 0.561 309 L N 2.712 123.950 121.223 0.025 0.000 2.191 309 L HA -0.092 4.248 4.340 0.000 0.000 0.212 309 L C 1.449 178.338 176.870 0.031 0.000 1.103 309 L CA 0.906 55.748 54.840 0.004 0.000 0.769 309 L CB -0.240 41.786 42.059 -0.055 0.000 0.908 309 L HN 0.378 nan 8.230 nan 0.000 0.438 310 N N -0.802 117.922 118.700 0.039 0.000 2.521 310 N HA -0.093 4.647 4.740 0.000 0.000 0.188 310 N C 1.634 177.173 175.510 0.048 0.000 1.146 310 N CA 0.631 53.706 53.050 0.042 0.000 0.893 310 N CB 0.188 38.698 38.487 0.039 0.000 0.975 310 N HN 0.255 nan 8.380 nan 0.000 0.451 311 S N -0.228 115.506 115.700 0.058 0.000 2.593 311 S HA 0.144 4.614 4.470 0.000 0.000 0.217 311 S C 0.665 175.318 174.600 0.088 0.000 0.966 311 S CA -0.356 57.885 58.200 0.067 0.000 0.914 311 S CB 0.230 63.472 63.200 0.071 0.000 0.776 311 S HN 0.117 nan 8.310 nan 0.000 0.523 312 R N 0.009 120.563 120.500 0.091 0.000 2.531 312 R HA 0.344 4.684 4.340 0.000 0.000 0.273 312 R C 0.706 177.089 176.300 0.138 0.000 1.070 312 R CA -0.350 55.832 56.100 0.137 0.000 1.112 312 R CB 0.235 30.608 30.300 0.121 0.000 1.049 312 R HN 0.277 nan 8.270 nan 0.000 0.508 313 F N 1.558 121.492 119.950 -0.027 0.000 2.171 313 F HA -0.041 4.486 4.527 0.000 0.000 0.300 313 F C -0.017 175.637 175.800 -0.245 0.000 1.090 313 F CA 1.168 59.001 58.000 -0.278 0.000 1.293 313 F CB 0.208 38.781 39.000 -0.713 0.000 1.013 313 F HN 0.248 nan 8.300 nan 0.000 0.486 314 F N 1.735 121.744 119.950 0.098 0.000 2.420 314 F HA 0.419 4.946 4.527 0.000 0.000 0.342 314 F C 0.215 176.015 175.800 -0.000 0.000 1.113 314 F CA -1.135 56.836 58.000 -0.047 0.000 1.059 314 F CB 0.904 39.886 39.000 -0.031 0.000 1.128 314 F HN -0.350 nan 8.300 nan 0.000 0.475 315 K N 4.351 124.850 120.400 0.164 0.000 2.098 315 K HA 0.428 4.748 4.320 0.000 0.000 0.258 315 K C -2.437 174.197 176.600 0.057 0.000 0.973 315 K CA -1.748 54.593 56.287 0.089 0.000 0.898 315 K CB 1.064 33.600 32.500 0.060 0.000 1.057 315 K HN 0.274 nan 8.250 nan 0.000 0.447 316 P HA 0.180 nan 4.420 nan 0.000 0.273 316 P C -0.382 176.915 177.300 -0.005 0.000 1.250 316 P CA -0.222 62.868 63.100 -0.017 0.000 0.793 316 P CB 0.882 32.573 31.700 -0.015 0.000 1.011 317 G N -1.563 107.205 108.800 -0.053 0.000 2.368 317 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 317 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 317 G C -2.161 172.652 174.900 -0.146 0.000 1.467 317 G CA -0.443 44.633 45.100 -0.040 0.000 0.804 317 G HN 0.386 nan 8.290 nan 0.000 0.535 318 V N -0.285 119.526 119.914 -0.172 0.000 2.686 318 V HA 0.741 4.861 4.120 0.000 0.000 0.306 318 V C -0.553 175.302 176.094 -0.398 0.000 1.065 318 V CA -0.704 61.374 62.300 -0.369 0.000 0.894 318 V CB 1.834 33.378 31.823 -0.466 0.000 1.004 318 V HN 0.788 nan 8.190 nan 0.000 0.424 319 V N 4.750 124.360 119.914 -0.506 0.000 2.577 319 V HA 0.578 4.698 4.120 0.000 0.000 0.303 319 V C -1.065 174.720 176.094 -0.514 0.000 1.042 319 V CA -0.534 61.473 62.300 -0.488 0.000 0.872 319 V CB 1.861 33.258 31.823 -0.710 0.000 0.998 319 V HN 0.679 nan 8.190 nan 0.000 0.423 320 F N 2.999 122.903 119.950 -0.077 0.000 2.443 320 F HA 0.524 5.051 4.527 0.000 0.000 0.335 320 F C 0.978 176.752 175.800 -0.044 0.000 1.104 320 F CA -1.050 56.932 58.000 -0.030 0.000 1.013 320 F CB 1.501 40.505 39.000 0.007 0.000 1.136 320 F HN 0.482 nan 8.300 nan 0.000 0.470 321 K N 2.856 123.348 120.400 0.153 0.000 3.071 321 K HA -0.289 4.031 4.320 0.000 0.000 0.262 321 K C 0.117 176.733 176.600 0.028 0.000 0.977 321 K CA 0.736 57.068 56.287 0.075 0.000 0.721 321 K CB -1.223 31.321 32.500 0.073 0.000 1.293 321 K HN 0.815 nan 8.250 nan 0.000 0.475 322 R N -1.336 119.192 120.500 0.046 0.000 3.741 322 R HA -0.192 4.148 4.340 0.000 0.000 0.292 322 R C -0.249 176.076 176.300 0.042 0.000 1.176 322 R CA 1.258 57.396 56.100 0.064 0.000 0.794 322 R CB -1.298 28.873 30.300 -0.215 0.000 1.213 322 R HN 0.401 nan 8.270 nan 0.000 0.494 323 D N 0.065 120.414 120.400 -0.085 0.000 2.517 323 D HA 0.109 4.749 4.640 0.000 0.000 0.220 323 D C 0.317 176.555 176.300 -0.104 0.000 1.158 323 D CA -0.290 53.700 54.000 -0.016 0.000 0.992 323 D CB -0.103 40.711 40.800 0.023 0.000 1.058 323 D HN 0.139 nan 8.370 nan 0.000 0.516 324 F N 1.434 121.433 119.950 0.080 0.000 2.780 324 F HA 0.120 4.647 4.527 0.000 0.000 0.299 324 F C 2.058 177.896 175.800 0.064 0.000 1.146 324 F CA 0.276 58.316 58.000 0.067 0.000 1.428 324 F CB 0.305 39.342 39.000 0.062 0.000 1.115 324 F HN 0.152 nan 8.300 nan 0.000 0.583 325 K N -0.231 120.278 120.400 0.180 0.000 2.366 325 K HA 0.035 4.356 4.320 0.000 0.000 0.198 325 K C 0.160 176.811 176.600 0.086 0.000 1.044 325 K CA 0.559 56.921 56.287 0.125 0.000 0.973 325 K CB 0.005 32.566 32.500 0.102 0.000 0.767 325 K HN -0.003 nan 8.250 nan 0.000 0.475 326 N N 1.023 119.762 118.700 0.064 0.000 2.818 326 N HA 0.170 4.910 4.740 0.000 0.000 0.301 326 N C -0.913 174.620 175.510 0.038 0.000 1.821 326 N CA -0.173 52.910 53.050 0.056 0.000 0.930 326 N CB 0.584 39.109 38.487 0.065 0.000 1.263 326 N HN 0.049 nan 8.380 nan 0.000 0.487 327 I N 1.216 121.804 120.570 0.030 0.000 2.683 327 I HA -0.060 4.110 4.170 0.000 0.000 0.286 327 I C 0.699 176.840 176.117 0.040 0.000 1.175 327 I CA 0.356 61.657 61.300 0.002 0.000 1.429 327 I CB 0.427 38.444 38.000 0.029 0.000 1.371 327 I HN -0.199 nan 8.210 nan 0.000 0.569 328 K N 7.371 127.797 120.400 0.042 0.000 2.110 328 K HA 0.490 4.810 4.320 0.000 0.000 0.263 328 K C -2.387 174.272 176.600 0.097 0.000 0.975 328 K CA -2.030 54.323 56.287 0.110 0.000 0.895 328 K CB 0.663 33.299 32.500 0.227 0.000 1.060 328 K HN 0.187 nan 8.250 nan 0.000 0.448 329 P HA 0.026 nan 4.420 nan 0.000 0.269 329 P C -0.410 177.000 177.300 0.183 0.000 1.215 329 P CA -0.280 62.892 63.100 0.120 0.000 0.780 329 P CB 0.225 31.982 31.700 0.094 0.000 0.898 330 F N 2.624 122.575 119.950 0.001 0.000 2.444 330 F HA 0.236 4.763 4.527 0.000 0.000 0.360 330 F C -0.015 175.843 175.800 0.096 0.000 1.106 330 F CA -0.839 57.160 58.000 -0.001 0.000 1.170 330 F CB -0.118 38.811 39.000 -0.119 0.000 1.113 330 F HN 0.099 nan 8.300 nan 0.000 0.521 331 D N 6.243 126.528 120.400 -0.192 0.000 2.412 331 D HA 0.120 4.760 4.640 0.000 0.000 0.224 331 D C 0.806 176.844 176.300 -0.436 0.000 1.093 331 D CA -0.442 53.392 54.000 -0.276 0.000 0.850 331 D CB 1.067 41.869 40.800 0.003 0.000 1.046 331 D HN 0.748 nan 8.370 nan 0.000 0.507 332 K N 2.949 122.948 120.400 -0.668 0.000 2.442 332 K HA -0.079 4.241 4.320 0.000 0.000 0.198 332 K C 0.999 177.753 176.600 0.257 0.000 1.044 332 K CA 0.726 56.886 56.287 -0.212 0.000 0.948 332 K CB 0.029 32.597 32.500 0.113 0.000 0.762 332 K HN 0.291 nan 8.250 nan 0.000 0.472 333 M N 0.820 120.479 119.600 0.099 0.000 2.556 333 M HA 0.062 4.542 4.480 0.000 0.000 0.245 333 M C 0.927 177.270 176.300 0.072 0.000 1.128 333 M CA 0.862 56.189 55.300 0.045 0.000 1.069 333 M CB 0.102 32.666 32.600 -0.060 0.000 1.469 333 M HN 0.160 nan 8.290 nan 0.000 0.494 334 Q N 0.312 120.134 119.800 0.036 0.000 2.320 334 Q HA 0.323 4.663 4.340 0.000 0.000 0.201 334 Q C 0.240 176.237 176.000 -0.005 0.000 0.910 334 Q CA 0.148 55.870 55.803 -0.135 0.000 0.946 334 Q CB 0.472 28.866 28.738 -0.573 0.000 1.062 334 Q HN 0.476 nan 8.270 nan 0.000 0.503 335 I N 1.703 122.429 120.570 0.260 0.000 2.371 335 I HA 0.112 4.282 4.170 0.000 0.000 0.290 335 I C 0.251 176.409 176.117 0.067 0.000 1.028 335 I CA 0.119 61.606 61.300 0.311 0.000 1.345 335 I CB 0.765 38.989 38.000 0.373 0.000 1.407 335 I HN -0.146 nan 8.210 nan 0.000 0.501 336 E N 5.825 126.048 120.200 0.038 0.000 2.293 336 E HA 0.390 4.740 4.350 0.000 0.000 0.270 336 E C -1.251 175.275 176.600 -0.123 0.000 0.879 336 E CA -0.841 55.508 56.400 -0.085 0.000 0.756 336 E CB 2.413 32.066 29.700 -0.077 0.000 1.208 336 E HN 0.498 nan 8.360 nan 0.000 0.428 337 E N 2.113 122.181 120.200 -0.220 0.000 2.113 337 E HA 0.224 4.574 4.350 0.000 0.000 0.273 337 E C -0.635 175.847 176.600 -0.196 0.000 0.924 337 E CA -0.408 55.874 56.400 -0.196 0.000 0.764 337 E CB 1.075 30.629 29.700 -0.243 0.000 1.104 337 E HN 0.336 nan 8.360 nan 0.000 0.406 338 H N 1.196 120.185 119.070 -0.135 0.000 2.551 338 H HA 0.125 4.681 4.556 0.000 0.000 0.358 338 H C 0.893 176.162 175.328 -0.098 0.000 1.151 338 H CA -0.085 55.905 56.048 -0.097 0.000 1.374 338 H CB 1.769 31.494 29.762 -0.061 0.000 1.473 338 H HN 0.389 nan 8.280 nan 0.000 0.574 339 V N 0.531 120.450 119.914 0.008 0.000 3.382 339 V HA 0.114 4.234 4.120 0.000 0.000 0.296 339 V C 1.940 178.011 176.094 -0.039 0.000 1.529 339 V CA -0.191 62.117 62.300 0.012 0.000 1.048 339 V CB 0.358 32.198 31.823 0.028 0.000 0.878 339 V HN 0.458 nan 8.190 nan 0.000 0.442 340 R N 1.248 121.698 120.500 -0.082 0.000 2.117 340 R HA -0.132 4.208 4.340 0.000 0.000 0.243 340 R C 1.747 177.795 176.300 -0.420 0.000 1.143 340 R CA 2.275 58.227 56.100 -0.247 0.000 0.968 340 R CB -0.650 29.456 30.300 -0.325 0.000 0.863 340 R HN 0.707 nan 8.270 nan 0.000 0.444 341 H N -0.981 118.018 119.070 -0.120 0.000 2.505 341 H HA 0.401 4.957 4.556 0.000 0.000 0.286 341 H C -0.301 174.702 175.328 -0.543 0.000 1.072 341 H CA -0.024 55.870 56.048 -0.257 0.000 1.141 341 H CB 0.504 30.142 29.762 -0.207 0.000 1.550 341 H HN 0.068 nan 8.280 nan 0.000 0.547 342 S N -0.338 115.164 115.700 -0.329 0.000 2.648 342 S HA 0.176 4.646 4.470 0.000 0.000 0.305 342 S C -0.156 174.192 174.600 -0.420 0.000 1.094 342 S CA -0.782 57.163 58.200 -0.425 0.000 0.983 342 S CB 1.608 64.807 63.200 -0.002 0.000 1.101 342 S HN 0.307 nan 8.310 nan 0.000 0.514 343 W N 2.738 123.694 121.300 -0.573 0.000 1.395 343 W HA 0.367 5.027 4.660 0.000 0.000 0.451 343 W C -0.960 175.022 176.519 -0.895 0.000 0.619 343 W CA -0.675 56.178 57.345 -0.821 0.000 2.212 343 W CB -1.422 27.162 29.460 -1.461 0.000 1.537 343 W HN 0.549 nan 8.180 nan 0.000 0.275 344 Y N -0.798 119.510 120.300 0.013 0.000 2.634 344 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 344 Y C 0.687 176.588 175.900 0.002 0.000 1.058 344 Y CA -1.531 56.586 58.100 0.028 0.000 1.081 344 Y CB 1.072 39.542 38.460 0.017 0.000 1.295 344 Y HN -0.091 nan 8.280 nan 0.000 0.487 345 E N 1.210 121.521 120.200 0.184 0.000 2.415 345 E HA 0.334 4.684 4.350 0.000 0.000 0.263 345 E C 0.499 177.132 176.600 0.057 0.000 0.995 345 E CA 0.949 57.403 56.400 0.089 0.000 0.915 345 E CB 0.332 30.078 29.700 0.076 0.000 0.951 345 E HN 0.858 nan 8.360 nan 0.000 0.449 346 G N 2.430 111.243 108.800 0.022 0.000 2.593 346 G HA2 -0.161 3.799 3.960 0.000 0.000 0.237 346 G HA3 -0.161 3.799 3.960 0.000 0.000 0.237 346 G C 0.223 175.112 174.900 -0.019 0.000 1.312 346 G CA -0.120 44.979 45.100 -0.002 0.000 0.896 346 G HN 0.795 nan 8.290 nan 0.000 0.574 347 A N -0.840 121.960 122.820 -0.034 0.000 2.704 347 A HA 0.620 4.941 4.320 0.000 0.000 0.260 347 A C 0.411 177.958 177.584 -0.061 0.000 1.144 347 A CA 1.284 53.291 52.037 -0.051 0.000 0.985 347 A CB 0.287 19.255 19.000 -0.053 0.000 1.256 347 A HN 0.862 nan 8.150 nan 0.000 0.598 348 E N 1.342 121.500 120.200 -0.070 0.000 2.194 348 E HA 0.563 4.913 4.350 0.000 0.000 0.284 348 E C 0.240 176.733 176.600 -0.179 0.000 1.035 348 E CA -0.304 56.033 56.400 -0.104 0.000 0.836 348 E CB 0.970 30.625 29.700 -0.075 0.000 1.070 348 E HN 0.433 nan 8.360 nan 0.000 0.401 349 A N 5.239 127.871 122.820 -0.313 0.000 2.407 349 A HA 0.360 4.680 4.320 0.000 0.000 0.248 349 A C -0.267 177.151 177.584 -0.276 0.000 1.082 349 A CA -0.251 51.501 52.037 -0.475 0.000 0.785 349 A CB 0.512 18.894 19.000 -1.030 0.000 1.020 349 A HN 0.599 nan 8.150 nan 0.000 0.489 350 R N 0.925 121.281 120.500 -0.240 0.000 2.621 350 R HA 0.253 4.593 4.340 0.000 0.000 0.284 350 R C -0.589 175.609 176.300 -0.170 0.000 0.998 350 R CA -0.678 55.328 56.100 -0.157 0.000 0.895 350 R CB 1.236 31.453 30.300 -0.138 0.000 1.195 350 R HN 0.973 nan 8.270 nan 0.000 0.450 351 H N 4.659 123.614 119.070 -0.191 0.000 2.928 351 H HA 0.044 4.600 4.556 0.000 0.000 0.338 351 H C -1.425 173.690 175.328 -0.355 0.000 1.047 351 H CA -0.858 55.032 56.048 -0.264 0.000 1.435 351 H CB 1.326 30.980 29.762 -0.180 0.000 1.428 351 H HN 0.166 nan 8.280 nan 0.000 0.590 352 P HA -0.141 nan 4.420 nan 0.000 0.221 352 P C 1.204 178.245 177.300 -0.432 0.000 1.145 352 P CA 0.955 63.504 63.100 -0.918 0.000 0.795 352 P CB -0.022 30.621 31.700 -1.762 0.000 0.775 353 W N 0.586 121.761 121.300 -0.209 0.000 2.825 353 W HA 0.081 4.741 4.660 0.000 0.000 0.243 353 W C 0.933 177.462 176.519 0.017 0.000 1.293 353 W CA 0.794 58.169 57.345 0.051 0.000 1.403 353 W CB -0.473 29.111 29.460 0.206 0.000 1.134 353 W HN 0.091 nan 8.180 nan 0.000 0.666 354 K N -0.911 119.599 120.400 0.183 0.000 2.646 354 K HA 0.272 4.592 4.320 0.000 0.000 0.206 354 K C 0.876 177.475 176.600 -0.001 0.000 1.069 354 K CA -0.238 56.096 56.287 0.079 0.000 1.067 354 K CB 0.697 33.239 32.500 0.070 0.000 0.807 354 K HN -0.166 nan 8.250 nan 0.000 0.482 355 G N 1.047 109.824 108.800 -0.038 0.000 2.594 355 G HA2 0.099 4.059 3.960 0.000 0.000 0.243 355 G HA3 0.099 4.059 3.960 0.000 0.000 0.243 355 G C -0.520 174.353 174.900 -0.045 0.000 1.229 355 G CA -0.091 44.957 45.100 -0.087 0.000 0.843 355 G HN 0.178 nan 8.290 nan 0.000 0.578 356 Q N -0.679 119.077 119.800 -0.073 0.000 2.331 356 Q HA 0.487 4.827 4.340 0.000 0.000 0.272 356 Q C -1.292 174.660 176.000 -0.079 0.000 1.062 356 Q CA -0.612 55.164 55.803 -0.045 0.000 0.806 356 Q CB 2.653 31.369 28.738 -0.037 0.000 1.312 356 Q HN 0.432 nan 8.270 nan 0.000 0.431 357 T N 2.705 117.259 114.554 -0.001 0.000 3.068 357 T HA 0.263 4.613 4.350 0.000 0.000 0.364 357 T C -0.862 173.953 174.700 0.192 0.000 1.161 357 T CA -0.501 61.619 62.100 0.033 0.000 1.155 357 T CB 0.361 69.300 68.868 0.118 0.000 1.060 357 T HN 0.420 nan 8.240 nan 0.000 0.513 358 Q N 3.190 123.143 119.800 0.256 0.000 2.700 358 Q HA 0.275 4.616 4.340 0.000 0.000 0.249 358 Q C -2.681 173.520 176.000 0.336 0.000 1.033 358 Q CA -2.141 53.809 55.803 0.244 0.000 0.804 358 Q CB 1.602 30.429 28.738 0.149 0.000 1.164 358 Q HN 0.322 nan 8.270 nan 0.000 0.500 359 P HA 0.001 nan 4.420 nan 0.000 0.269 359 P C -0.724 176.609 177.300 0.054 0.000 1.209 359 P CA 0.020 63.130 63.100 0.017 0.000 0.776 359 P CB 0.732 32.265 31.700 -0.278 0.000 0.876 360 K N 2.733 123.140 120.400 0.013 0.000 2.670 360 K HA 0.205 4.525 4.320 0.000 0.000 0.274 360 K C -1.866 174.706 176.600 -0.046 0.000 1.068 360 K CA -0.624 55.675 56.287 0.020 0.000 0.967 360 K CB 0.687 33.202 32.500 0.024 0.000 1.297 360 K HN 0.277 nan 8.250 nan 0.000 0.477 361 Y N 2.727 122.890 120.300 -0.229 0.000 2.304 361 Y HA 0.209 4.759 4.550 0.000 0.000 0.328 361 Y C 0.837 176.474 175.900 -0.438 0.000 1.123 361 Y CA 0.566 58.312 58.100 -0.590 0.000 1.218 361 Y CB 1.594 39.739 38.460 -0.525 0.000 1.207 361 Y HN 0.643 nan 8.280 nan 0.000 0.495 362 T N 0.492 114.447 114.554 -0.999 0.000 3.091 362 T HA 0.262 4.612 4.350 0.000 0.000 0.277 362 T C -0.275 173.995 174.700 -0.716 0.000 0.996 362 T CA 0.120 61.888 62.100 -0.554 0.000 0.897 362 T CB -0.249 68.528 68.868 -0.151 0.000 1.109 362 T HN 0.731 nan 8.240 nan 0.000 0.534 363 D N 0.376 119.782 120.400 -1.656 0.000 10.640 363 D HA -0.169 4.471 4.640 0.000 0.000 0.360 363 D C -0.503 175.638 176.300 -0.266 0.000 3.073 363 D CA 0.164 53.537 54.000 -1.044 0.000 2.519 363 D CB -0.515 40.042 40.800 -0.406 0.000 1.179 363 D HN 0.415 nan 8.370 nan 0.000 0.978 364 L N 3.056 124.266 121.223 -0.022 0.000 2.597 364 L HA 0.033 4.373 4.340 0.000 0.000 0.271 364 L C 1.227 178.104 176.870 0.011 0.000 1.157 364 L CA 0.222 55.112 54.840 0.084 0.000 0.928 364 L CB -0.127 41.983 42.059 0.084 0.000 1.216 364 L HN 0.475 nan 8.230 nan 0.000 0.481 365 H N 0.196 119.324 119.070 0.097 0.000 3.237 365 H HA -0.133 4.423 4.556 0.000 0.000 0.231 365 H C 0.938 176.278 175.328 0.020 0.000 1.148 365 H CA 0.620 56.674 56.048 0.010 0.000 1.155 365 H CB -1.390 28.301 29.762 -0.119 0.000 1.210 365 H HN 0.803 nan 8.280 nan 0.000 0.317 366 G N 1.176 110.025 108.800 0.082 0.000 2.334 366 G HA2 0.256 4.216 3.960 0.000 0.000 0.261 366 G HA3 0.256 4.216 3.960 0.000 0.000 0.261 366 G C 0.362 175.286 174.900 0.039 0.000 1.257 366 G CA 0.792 45.906 45.100 0.023 0.000 0.935 366 G HN 0.404 nan 8.290 nan 0.000 0.480 367 D N 1.670 122.090 120.400 0.034 0.000 2.837 367 D HA -0.215 4.425 4.640 0.000 0.000 0.230 367 D C 0.797 177.135 176.300 0.063 0.000 1.152 367 D CA 1.569 55.588 54.000 0.031 0.000 0.736 367 D CB -0.901 39.901 40.800 0.003 0.000 1.084 367 D HN 0.699 nan 8.370 nan 0.000 0.429 368 D N -1.448 119.026 120.400 0.124 0.000 2.945 368 D HA -0.244 4.396 4.640 0.000 0.000 0.225 368 D C -0.507 175.963 176.300 0.283 0.000 1.158 368 D CA 1.109 55.255 54.000 0.243 0.000 0.805 368 D CB -0.712 40.256 40.800 0.280 0.000 1.098 368 D HN 0.669 nan 8.370 nan 0.000 0.426 369 R N -0.182 120.366 120.500 0.080 0.000 2.589 369 R HA 0.553 4.893 4.340 0.000 0.000 0.293 369 R C 0.407 176.435 176.300 -0.453 0.000 0.963 369 R CA -0.646 55.317 56.100 -0.229 0.000 0.905 369 R CB 1.074 31.192 30.300 -0.303 0.000 1.144 369 R HN 0.260 nan 8.270 nan 0.000 0.459 370 Y N -1.950 117.757 120.300 -0.989 0.000 2.954 370 Y HA 0.475 5.025 4.550 0.000 0.000 0.267 370 Y C -0.550 174.494 175.900 -1.428 0.000 1.093 370 Y CA -0.708 56.737 58.100 -1.093 0.000 1.257 370 Y CB 0.580 38.580 38.460 -0.768 0.000 1.317 370 Y HN 0.398 nan 8.280 nan 0.000 0.587 371 S N -0.721 113.749 115.700 -2.049 0.000 2.550 371 S HA 0.298 4.768 4.470 0.000 0.000 0.270 371 S C -1.100 172.996 174.600 -0.841 0.000 1.145 371 S CA -0.635 56.853 58.200 -1.186 0.000 0.852 371 S CB 0.383 63.220 63.200 -0.604 0.000 1.119 371 S HN 0.405 nan 8.310 nan 0.000 0.465 372 W N 2.332 123.623 121.300 -0.015 0.000 3.047 372 W HA 0.310 4.970 4.660 0.000 0.000 0.250 372 W C 0.963 177.604 176.519 0.203 0.000 1.314 372 W CA -0.378 57.069 57.345 0.169 0.000 1.540 372 W CB 0.219 29.882 29.460 0.338 0.000 1.127 372 W HN 0.284 nan 8.180 nan 0.000 0.679 373 M N 1.385 121.132 119.600 0.246 0.000 2.235 373 M HA 0.125 4.605 4.480 0.000 0.000 0.351 373 M C 0.608 176.981 176.300 0.123 0.000 1.178 373 M CA 0.250 55.654 55.300 0.174 0.000 1.143 373 M CB 0.880 33.526 32.600 0.076 0.000 1.530 373 M HN -0.206 nan 8.290 nan 0.000 0.461 374 K N 1.294 121.744 120.400 0.084 0.000 2.149 374 K HA 0.456 4.776 4.320 0.000 0.000 0.245 374 K C -0.256 176.307 176.600 -0.062 0.000 1.024 374 K CA -0.395 55.879 56.287 -0.022 0.000 0.899 374 K CB 0.520 32.941 32.500 -0.131 0.000 1.038 374 K HN 0.742 nan 8.250 nan 0.000 0.496 375 A N 2.654 125.438 122.820 -0.059 0.000 2.508 375 A HA 0.370 4.690 4.320 0.000 0.000 0.336 375 A C -2.514 175.007 177.584 -0.104 0.000 1.360 375 A CA -1.751 50.245 52.037 -0.068 0.000 0.841 375 A CB 0.306 19.290 19.000 -0.028 0.000 1.136 375 A HN 0.306 nan 8.150 nan 0.000 0.489 376 P HA 0.380 nan 4.420 nan 0.000 0.275 376 P C -0.530 176.599 177.300 -0.286 0.000 1.227 376 P CA -0.093 62.660 63.100 -0.579 0.000 0.781 376 P CB 0.722 31.475 31.700 -1.579 0.000 0.906 377 R N 2.181 122.677 120.500 -0.007 0.000 2.673 377 R HA 0.394 4.734 4.340 0.000 0.000 0.281 377 R C -1.407 175.200 176.300 0.512 0.000 0.991 377 R CA -0.803 55.476 56.100 0.299 0.000 0.896 377 R CB 1.703 32.108 30.300 0.176 0.000 1.201 377 R HN 0.521 nan 8.270 nan 0.000 0.457 378 Y N 2.804 123.423 120.300 0.532 0.000 2.334 378 Y HA 0.213 4.763 4.550 0.000 0.000 0.336 378 Y C 0.726 176.865 175.900 0.399 0.000 0.960 378 Y CA -0.238 58.163 58.100 0.502 0.000 1.164 378 Y CB 0.921 39.655 38.460 0.458 0.000 1.155 378 Y HN 0.754 nan 8.280 nan 0.000 0.478 379 M N 5.525 125.046 119.600 -0.131 0.000 2.333 379 M HA -0.316 4.164 4.480 0.000 0.000 0.199 379 M C 1.113 177.464 176.300 0.086 0.000 0.376 379 M CA 1.454 56.730 55.300 -0.039 0.000 0.440 379 M CB -1.683 30.908 32.600 -0.015 0.000 1.506 379 M HN 1.172 nan 8.290 nan 0.000 0.889 380 G N -1.102 107.781 108.800 0.138 0.000 2.184 380 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 380 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 380 G C -0.117 174.863 174.900 0.133 0.000 0.975 380 G CA 0.668 45.844 45.100 0.127 0.000 0.642 380 G HN 0.569 nan 8.290 nan 0.000 0.536 381 E N 0.916 121.265 120.200 0.250 0.000 2.202 381 E HA 0.467 4.817 4.350 0.000 0.000 0.272 381 E C -2.553 174.211 176.600 0.273 0.000 0.951 381 E CA -2.045 54.508 56.400 0.254 0.000 0.813 381 E CB 2.134 32.074 29.700 0.400 0.000 1.151 381 E HN 0.189 nan 8.360 nan 0.000 0.398 382 P HA 0.235 nan 4.420 nan 0.000 0.281 382 P C -0.623 176.758 177.300 0.134 0.000 1.252 382 P CA -0.278 62.922 63.100 0.166 0.000 0.778 382 P CB 0.610 32.350 31.700 0.067 0.000 0.895 383 M N 1.499 121.211 119.600 0.186 0.000 2.253 383 M HA 0.351 4.831 4.480 0.000 0.000 0.314 383 M C 0.216 176.481 176.300 -0.057 0.000 1.019 383 M CA -0.935 54.350 55.300 -0.024 0.000 0.932 383 M CB 1.545 34.046 32.600 -0.165 0.000 1.606 383 M HN 0.405 nan 8.290 nan 0.000 0.430 384 E N 1.504 121.585 120.200 -0.198 0.000 2.360 384 E HA 0.292 4.642 4.350 0.000 0.000 0.269 384 E C -0.834 175.721 176.600 -0.074 0.000 1.022 384 E CA 0.294 56.645 56.400 -0.081 0.000 0.887 384 E CB 0.986 30.643 29.700 -0.072 0.000 0.990 384 E HN 0.682 nan 8.360 nan 0.000 0.426 385 T N 2.136 116.675 114.554 -0.024 0.000 2.888 385 T HA 0.758 5.108 4.350 0.000 0.000 0.288 385 T C -0.325 174.379 174.700 0.007 0.000 1.063 385 T CA 0.423 62.455 62.100 -0.114 0.000 1.010 385 T CB 1.362 70.004 68.868 -0.377 0.000 1.214 385 T HN 0.909 nan 8.240 nan 0.000 0.533 386 G N 2.016 110.788 108.800 -0.046 0.000 2.362 386 G HA2 -0.031 3.929 3.960 0.000 0.000 0.517 386 G HA3 -0.031 3.929 3.960 0.000 0.000 0.517 386 G C -2.464 172.438 174.900 0.004 0.000 1.256 386 G CA -0.161 44.946 45.100 0.011 0.000 1.027 386 G HN 0.575 nan 8.290 nan 0.000 0.491 387 P HA -0.019 nan 4.420 nan 0.000 0.215 387 P C 2.245 179.491 177.300 -0.089 0.000 1.153 387 P CA 1.444 64.526 63.100 -0.029 0.000 0.853 387 P CB 0.084 31.744 31.700 -0.067 0.000 0.788 388 L N -0.515 120.676 121.223 -0.054 0.000 2.093 388 L HA -0.049 4.291 4.340 0.000 0.000 0.208 388 L C 2.203 179.009 176.870 -0.106 0.000 1.085 388 L CA 1.909 56.693 54.840 -0.094 0.000 0.755 388 L CB -1.518 40.536 42.059 -0.007 0.000 0.904 388 L HN -0.129 nan 8.230 nan 0.000 0.435 389 A N -1.006 121.844 122.820 0.050 0.000 1.902 389 A HA -0.282 4.038 4.320 0.000 0.000 0.217 389 A C 2.315 179.846 177.584 -0.089 0.000 1.181 389 A CA 1.782 53.856 52.037 0.061 0.000 0.623 389 A CB -0.700 18.379 19.000 0.132 0.000 0.818 389 A HN 0.630 nan 8.150 nan 0.000 0.443 390 Q N -0.385 119.326 119.800 -0.149 0.000 2.084 390 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 390 Q C 1.908 177.717 176.000 -0.318 0.000 0.978 390 Q CA 2.017 57.666 55.803 -0.256 0.000 0.844 390 Q CB -0.210 28.326 28.738 -0.337 0.000 0.898 390 Q HN 0.370 nan 8.270 nan 0.000 0.426 391 V N 0.776 120.511 119.914 -0.298 0.000 2.307 391 V HA -0.250 3.870 4.120 0.000 0.000 0.245 391 V C 2.291 178.240 176.094 -0.242 0.000 1.045 391 V CA 1.524 63.653 62.300 -0.285 0.000 1.024 391 V CB -0.464 31.206 31.823 -0.254 0.000 0.651 391 V HN 0.413 nan 8.190 nan 0.000 0.449 392 L N -0.753 120.276 121.223 -0.324 0.000 2.093 392 L HA -0.155 4.185 4.340 0.000 0.000 0.208 392 L C 2.338 179.089 176.870 -0.198 0.000 1.085 392 L CA 1.580 56.132 54.840 -0.480 0.000 0.755 392 L CB -0.449 41.081 42.059 -0.882 0.000 0.904 392 L HN 0.282 nan 8.230 nan 0.000 0.435 393 I N -0.232 120.335 120.570 -0.005 0.000 2.252 393 I HA -0.236 3.934 4.170 0.000 0.000 0.245 393 I C 2.830 178.987 176.117 0.066 0.000 1.102 393 I CA 0.999 62.376 61.300 0.129 0.000 1.385 393 I CB -0.424 37.619 38.000 0.072 0.000 1.064 393 I HN 0.177 nan 8.210 nan 0.000 0.414 394 A N 0.440 123.251 122.820 -0.015 0.000 1.883 394 A HA -0.312 4.008 4.320 0.000 0.000 0.217 394 A C 2.304 179.919 177.584 0.053 0.000 1.186 394 A CA 1.740 53.781 52.037 0.005 0.000 0.624 394 A CB -1.250 17.672 19.000 -0.131 0.000 0.822 394 A HN 0.504 nan 8.150 nan 0.000 0.444 395 Y N 1.272 121.510 120.300 -0.103 0.000 2.081 395 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 395 Y C 2.753 178.626 175.900 -0.046 0.000 1.163 395 Y CA 2.294 60.339 58.100 -0.093 0.000 1.135 395 Y CB -0.236 38.110 38.460 -0.190 0.000 0.970 395 Y HN 0.317 nan 8.280 nan 0.000 0.498 396 S N -0.241 115.585 115.700 0.210 0.000 2.474 396 S HA -0.177 4.293 4.470 0.000 0.000 0.235 396 S C 1.491 176.160 174.600 0.114 0.000 0.997 396 S CA 1.149 59.466 58.200 0.196 0.000 0.949 396 S CB -0.239 63.141 63.200 0.301 0.000 0.766 396 S HN 0.572 nan 8.310 nan 0.000 0.517 397 Q N 0.024 119.872 119.800 0.080 0.000 2.444 397 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 397 Q C 1.261 177.258 176.000 -0.004 0.000 0.948 397 Q CA 0.316 56.145 55.803 0.044 0.000 0.946 397 Q CB 0.202 28.972 28.738 0.053 0.000 1.027 397 Q HN 0.591 nan 8.270 nan 0.000 0.513 398 G N 1.084 109.854 108.800 -0.051 0.000 2.136 398 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 398 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 398 G C -0.274 174.557 174.900 -0.116 0.000 0.989 398 G CA 0.101 45.134 45.100 -0.112 0.000 0.682 398 G HN 0.603 nan 8.290 nan 0.000 0.522 399 H N 1.206 120.168 119.070 -0.180 0.000 3.145 399 H HA 0.321 4.877 4.556 0.000 0.000 0.288 399 H C -0.666 174.546 175.328 -0.194 0.000 0.969 399 H CA -0.204 55.727 56.048 -0.194 0.000 1.444 399 H CB 1.007 30.665 29.762 -0.173 0.000 1.500 399 H HN 0.155 nan 8.280 nan 0.000 0.552 400 P HA -0.146 nan 4.420 nan 0.000 0.217 400 P C 1.105 178.414 177.300 0.015 0.000 1.151 400 P CA 1.027 64.064 63.100 -0.105 0.000 0.828 400 P CB 0.376 32.003 31.700 -0.123 0.000 0.788 401 K N -0.389 120.094 120.400 0.139 0.000 2.062 401 K HA -0.005 4.315 4.320 0.000 0.000 0.205 401 K C 2.061 178.780 176.600 0.199 0.000 1.051 401 K CA 0.929 57.344 56.287 0.213 0.000 0.941 401 K CB -1.307 31.397 32.500 0.339 0.000 0.719 401 K HN 0.075 nan 8.250 nan 0.000 0.440 402 V N 2.095 122.162 119.914 0.255 0.000 2.343 402 V HA -0.237 3.883 4.120 0.000 0.000 0.247 402 V C 2.600 178.732 176.094 0.065 0.000 1.051 402 V CA 1.784 64.123 62.300 0.064 0.000 1.036 402 V CB -0.427 31.340 31.823 -0.093 0.000 0.654 402 V HN 0.372 nan 8.190 nan 0.000 0.451 403 K N 0.388 120.757 120.400 -0.052 0.000 2.026 403 K HA -0.178 4.142 4.320 0.000 0.000 0.208 403 K C 2.191 178.788 176.600 -0.004 0.000 1.048 403 K CA 1.623 57.777 56.287 -0.221 0.000 0.929 403 K CB -0.355 31.833 32.500 -0.520 0.000 0.713 403 K HN 0.406 nan 8.250 nan 0.000 0.439 404 A N 0.606 123.424 122.820 -0.003 0.000 1.902 404 A HA -0.103 4.217 4.320 0.000 0.000 0.217 404 A C 2.234 179.835 177.584 0.028 0.000 1.181 404 A CA 1.709 53.755 52.037 0.014 0.000 0.623 404 A CB -0.594 18.416 19.000 0.017 0.000 0.818 404 A HN 0.189 nan 8.150 nan 0.000 0.443 405 V N -0.435 119.501 119.914 0.038 0.000 2.379 405 V HA -0.184 3.936 4.120 0.000 0.000 0.245 405 V C 2.721 178.815 176.094 0.001 0.000 1.044 405 V CA 2.341 64.649 62.300 0.013 0.000 1.036 405 V CB -1.248 30.584 31.823 0.016 0.000 0.664 405 V HN 0.593 nan 8.190 nan 0.000 0.453 406 T N -0.191 114.386 114.554 0.038 0.000 2.684 406 T HA -0.210 4.140 4.350 0.000 0.000 0.267 406 T C 1.663 176.367 174.700 0.006 0.000 1.036 406 T CA 1.802 63.908 62.100 0.010 0.000 1.148 406 T CB -0.395 68.522 68.868 0.081 0.000 0.863 406 T HN 0.439 nan 8.240 nan 0.000 0.436 407 D N 1.184 121.638 120.400 0.091 0.000 2.117 407 D HA -0.005 4.635 4.640 0.000 0.000 0.197 407 D C 2.335 178.634 176.300 -0.002 0.000 0.987 407 D CA 1.208 55.240 54.000 0.053 0.000 0.829 407 D CB -0.474 40.375 40.800 0.081 0.000 0.961 407 D HN 0.409 nan 8.370 nan 0.000 0.460 408 A N 0.456 123.271 122.820 -0.008 0.000 1.898 408 A HA -0.121 4.199 4.320 0.000 0.000 0.216 408 A C 2.533 180.087 177.584 -0.050 0.000 1.181 408 A CA 1.091 53.111 52.037 -0.028 0.000 0.620 408 A CB -0.742 18.241 19.000 -0.028 0.000 0.819 408 A HN 0.137 nan 8.150 nan 0.000 0.442 409 V N 0.233 120.107 119.914 -0.066 0.000 2.261 409 V HA -0.275 3.845 4.120 0.000 0.000 0.246 409 V C 2.594 178.635 176.094 -0.088 0.000 1.047 409 V CA 2.114 64.358 62.300 -0.093 0.000 1.015 409 V CB -0.744 31.006 31.823 -0.121 0.000 0.642 409 V HN 0.589 nan 8.190 nan 0.000 0.446 410 L N -0.057 121.113 121.223 -0.089 0.000 2.083 410 L HA -0.167 4.173 4.340 0.000 0.000 0.209 410 L C 2.664 179.497 176.870 -0.062 0.000 1.083 410 L CA 1.557 56.344 54.840 -0.088 0.000 0.752 410 L CB -0.794 41.201 42.059 -0.106 0.000 0.899 410 L HN 0.372 nan 8.230 nan 0.000 0.433 411 A N 0.108 122.899 122.820 -0.048 0.000 1.930 411 A HA -0.221 4.099 4.320 0.000 0.000 0.217 411 A C 2.311 179.872 177.584 -0.039 0.000 1.175 411 A CA 1.787 53.802 52.037 -0.037 0.000 0.627 411 A CB -0.332 18.652 19.000 -0.027 0.000 0.815 411 A HN 0.237 nan 8.150 nan 0.000 0.443 412 K N 0.174 120.546 120.400 -0.046 0.000 2.057 412 K HA 0.015 4.335 4.320 0.000 0.000 0.207 412 K C 1.561 178.134 176.600 -0.044 0.000 1.049 412 K CA 1.458 57.717 56.287 -0.046 0.000 0.931 412 K CB -0.527 31.939 32.500 -0.057 0.000 0.714 412 K HN 0.429 nan 8.250 nan 0.000 0.440 413 L N -0.528 120.665 121.223 -0.051 0.000 2.478 413 L HA 0.114 4.454 4.340 0.000 0.000 0.223 413 L C 0.971 177.820 176.870 -0.035 0.000 1.140 413 L CA 0.533 55.347 54.840 -0.044 0.000 0.842 413 L CB -0.368 41.659 42.059 -0.054 0.000 0.953 413 L HN 0.616 nan 8.230 nan 0.000 0.452 414 G N 0.950 109.729 108.800 -0.036 0.000 2.221 414 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 414 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 414 G C 0.107 174.988 174.900 -0.031 0.000 1.041 414 G CA 0.376 45.458 45.100 -0.030 0.000 0.807 414 G HN 0.305 nan 8.290 nan 0.000 0.502 415 V N -2.812 117.077 119.914 -0.041 0.000 3.046 415 V HA 1.041 5.161 4.120 0.000 0.000 0.316 415 V C 0.854 176.914 176.094 -0.056 0.000 1.104 415 V CA -0.280 61.993 62.300 -0.044 0.000 1.006 415 V CB 1.774 33.568 31.823 -0.047 0.000 1.058 415 V HN 1.186 nan 8.190 nan 0.000 0.440 416 G N 0.228 108.996 108.800 -0.053 0.000 2.522 416 G HA2 0.592 4.552 3.960 0.000 0.000 0.304 416 G HA3 0.592 4.552 3.960 0.000 0.000 0.304 416 G C -1.473 173.367 174.900 -0.101 0.000 1.210 416 G CA -1.051 44.013 45.100 -0.062 0.000 0.960 416 G HN 0.666 nan 8.290 nan 0.000 0.497 417 P HA -0.079 nan 4.420 nan 0.000 0.220 417 P C 0.969 178.154 177.300 -0.192 0.000 1.148 417 P CA 1.075 64.039 63.100 -0.228 0.000 0.803 417 P CB 0.265 31.819 31.700 -0.243 0.000 0.782 418 E N 0.813 120.995 120.200 -0.030 0.000 2.209 418 E HA -0.133 4.217 4.350 0.000 0.000 0.196 418 E C 2.188 178.833 176.600 0.075 0.000 0.993 418 E CA 1.416 57.895 56.400 0.131 0.000 0.819 418 E CB -1.069 28.701 29.700 0.115 0.000 0.745 418 E HN 0.255 nan 8.360 nan 0.000 0.477 419 A N 0.722 123.516 122.820 -0.045 0.000 2.067 419 A HA -0.088 4.232 4.320 0.000 0.000 0.219 419 A C 2.025 179.538 177.584 -0.119 0.000 1.158 419 A CA 0.792 52.796 52.037 -0.055 0.000 0.661 419 A CB -0.490 18.470 19.000 -0.065 0.000 0.801 419 A HN 0.223 nan 8.150 nan 0.000 0.452 420 L N -1.699 119.348 121.223 -0.292 0.000 2.275 420 L HA -0.037 4.303 4.340 0.000 0.000 0.215 420 L C 0.274 176.897 176.870 -0.412 0.000 1.119 420 L CA 0.222 54.805 54.840 -0.429 0.000 0.790 420 L CB -0.321 41.330 42.059 -0.680 0.000 0.919 420 L HN 0.336 nan 8.230 nan 0.000 0.443 421 F N 0.811 120.742 119.950 -0.032 0.000 2.659 421 F HA 0.159 4.686 4.527 0.000 0.000 0.360 421 F C 0.810 176.656 175.800 0.077 0.000 1.218 421 F CA -0.307 57.730 58.000 0.062 0.000 1.317 421 F CB -0.637 38.423 39.000 0.101 0.000 1.697 421 F HN -0.004 nan 8.300 nan 0.000 0.637 422 S N -2.439 113.360 115.700 0.165 0.000 2.636 422 S HA 0.262 4.732 4.470 0.000 0.000 0.266 422 S C 0.576 175.258 174.600 0.137 0.000 1.147 422 S CA -0.691 57.604 58.200 0.158 0.000 0.815 422 S CB 1.136 64.406 63.200 0.117 0.000 1.119 422 S HN -0.006 nan 8.310 nan 0.000 0.470 423 T N 1.268 115.960 114.554 0.231 0.000 2.699 423 T HA -0.112 4.238 4.350 0.000 0.000 0.268 423 T C 1.728 176.560 174.700 0.220 0.000 1.036 423 T CA 1.948 64.202 62.100 0.256 0.000 1.147 423 T CB -0.656 68.532 68.868 0.534 0.000 0.862 423 T HN 0.536 nan 8.240 nan 0.000 0.446 424 L N 0.471 121.846 121.223 0.253 0.000 2.056 424 L HA 0.044 4.384 4.340 0.000 0.000 0.207 424 L C 2.651 179.539 176.870 0.029 0.000 1.078 424 L CA 1.617 56.543 54.840 0.145 0.000 0.749 424 L CB -0.783 41.381 42.059 0.176 0.000 0.901 424 L HN 0.347 nan 8.230 nan 0.000 0.433 425 G N -0.492 108.310 108.800 0.003 0.000 2.422 425 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 425 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 425 G C 1.729 176.564 174.900 -0.109 0.000 1.146 425 G CA 0.812 45.855 45.100 -0.094 0.000 0.769 425 G HN 0.411 nan 8.290 nan 0.000 0.547 426 R N -0.188 120.272 120.500 -0.066 0.000 2.115 426 R HA -0.027 4.313 4.340 0.000 0.000 0.226 426 R C 2.485 178.749 176.300 -0.060 0.000 1.100 426 R CA 1.627 57.673 56.100 -0.089 0.000 0.980 426 R CB -0.411 29.805 30.300 -0.139 0.000 0.875 426 R HN 0.300 nan 8.270 nan 0.000 0.445 427 T N 0.704 115.264 114.554 0.010 0.000 2.746 427 T HA -0.085 4.265 4.350 0.000 0.000 0.267 427 T C 1.841 176.516 174.700 -0.041 0.000 1.039 427 T CA 1.366 63.510 62.100 0.074 0.000 1.142 427 T CB -0.250 68.695 68.868 0.128 0.000 0.866 427 T HN 0.432 nan 8.240 nan 0.000 0.444 428 A N 1.476 124.236 122.820 -0.100 0.000 1.902 428 A HA 0.183 4.503 4.320 0.000 0.000 0.217 428 A C 2.651 180.128 177.584 -0.178 0.000 1.181 428 A CA 1.758 53.696 52.037 -0.165 0.000 0.623 428 A CB -1.088 17.815 19.000 -0.161 0.000 0.818 428 A HN 0.502 nan 8.150 nan 0.000 0.443 429 A N -0.233 122.488 122.820 -0.165 0.000 1.933 429 A HA -0.180 4.140 4.320 0.000 0.000 0.218 429 A C 2.223 179.715 177.584 -0.155 0.000 1.175 429 A CA 1.772 53.706 52.037 -0.173 0.000 0.628 429 A CB -0.508 18.381 19.000 -0.184 0.000 0.814 429 A HN 0.575 nan 8.150 nan 0.000 0.444 430 R N -0.545 119.860 120.500 -0.158 0.000 2.091 430 R HA -0.125 4.215 4.340 0.000 0.000 0.238 430 R C 2.221 178.435 176.300 -0.144 0.000 1.136 430 R CA 1.702 57.657 56.100 -0.241 0.000 0.959 430 R CB -0.681 29.460 30.300 -0.265 0.000 0.856 430 R HN 0.452 nan 8.270 nan 0.000 0.437 431 G N 0.801 109.489 108.800 -0.186 0.000 2.402 431 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 431 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 431 G C 1.465 176.219 174.900 -0.242 0.000 1.162 431 G CA 0.802 45.666 45.100 -0.394 0.000 0.777 431 G HN 0.276 nan 8.290 nan 0.000 0.539 432 I N 0.710 121.170 120.570 -0.182 0.000 2.163 432 I HA -0.207 3.963 4.170 0.000 0.000 0.243 432 I C 2.718 178.819 176.117 -0.028 0.000 1.085 432 I CA 1.792 63.024 61.300 -0.114 0.000 1.347 432 I CB -0.176 37.752 38.000 -0.121 0.000 1.044 432 I HN 0.356 nan 8.210 nan 0.000 0.408 433 E N 0.495 120.689 120.200 -0.010 0.000 2.110 433 E HA -0.209 4.141 4.350 0.000 0.000 0.193 433 E C 1.978 178.707 176.600 0.216 0.000 0.988 433 E CA 1.821 58.265 56.400 0.074 0.000 0.804 433 E CB 0.004 29.737 29.700 0.056 0.000 0.745 433 E HN 0.424 nan 8.360 nan 0.000 0.458 434 T N 0.701 115.420 114.554 0.275 0.000 2.746 434 T HA -0.115 4.235 4.350 0.000 0.000 0.267 434 T C 1.909 176.740 174.700 0.217 0.000 1.039 434 T CA 1.422 63.734 62.100 0.353 0.000 1.142 434 T CB -0.314 68.832 68.868 0.463 0.000 0.866 434 T HN 0.373 nan 8.240 nan 0.000 0.444 435 A N 0.902 123.784 122.820 0.102 0.000 1.898 435 A HA -0.015 4.305 4.320 0.000 0.000 0.216 435 A C 2.597 180.265 177.584 0.139 0.000 1.181 435 A CA 1.225 53.307 52.037 0.076 0.000 0.620 435 A CB -0.970 18.020 19.000 -0.016 0.000 0.819 435 A HN 0.345 nan 8.150 nan 0.000 0.442 436 V N 0.177 120.193 119.914 0.170 0.000 2.307 436 V HA -0.247 3.873 4.120 0.000 0.000 0.245 436 V C 2.410 178.674 176.094 0.284 0.000 1.045 436 V CA 2.026 64.479 62.300 0.256 0.000 1.024 436 V CB -0.614 31.397 31.823 0.313 0.000 0.651 436 V HN 0.567 nan 8.190 nan 0.000 0.449 437 I N 0.300 121.033 120.570 0.272 0.000 2.315 437 I HA -0.187 3.983 4.170 0.000 0.000 0.248 437 I C 2.636 178.851 176.117 0.163 0.000 1.117 437 I CA 1.237 62.638 61.300 0.168 0.000 1.404 437 I CB -0.545 37.530 38.000 0.125 0.000 1.071 437 I HN 0.282 nan 8.210 nan 0.000 0.419 438 A N 0.414 123.377 122.820 0.239 0.000 1.908 438 A HA -0.280 4.040 4.320 0.000 0.000 0.218 438 A C 2.310 180.146 177.584 0.420 0.000 1.181 438 A CA 2.053 54.293 52.037 0.338 0.000 0.627 438 A CB -0.600 18.546 19.000 0.243 0.000 0.818 438 A HN 0.504 nan 8.150 nan 0.000 0.445 439 E N -1.893 118.473 120.200 0.276 0.000 2.106 439 E HA -0.210 4.140 4.350 0.000 0.000 0.192 439 E C 1.803 178.506 176.600 0.172 0.000 0.984 439 E CA 1.141 57.703 56.400 0.270 0.000 0.806 439 E CB -0.288 29.531 29.700 0.198 0.000 0.750 439 E HN 0.680 nan 8.360 nan 0.000 0.458 440 Y N 0.510 120.745 120.300 -0.108 0.000 2.352 440 Y HA -0.125 4.426 4.550 0.000 0.000 0.292 440 Y C 1.901 177.541 175.900 -0.434 0.000 1.136 440 Y CA 0.753 58.600 58.100 -0.422 0.000 1.227 440 Y CB -0.109 37.781 38.460 -0.950 0.000 0.991 440 Y HN -0.088 nan 8.280 nan 0.000 0.545 441 V N -0.199 119.476 119.914 -0.399 0.000 2.392 441 V HA -0.308 3.812 4.120 0.000 0.000 0.249 441 V C 2.548 178.139 176.094 -0.838 0.000 1.059 441 V CA 1.985 63.934 62.300 -0.585 0.000 1.051 441 V CB -1.433 30.126 31.823 -0.442 0.000 0.658 441 V HN 0.606 nan 8.190 nan 0.000 0.455 442 G N -0.558 107.777 108.800 -0.775 0.000 2.408 442 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 442 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 442 G C 1.629 176.259 174.900 -0.449 0.000 1.150 442 G CA 1.115 45.738 45.100 -0.796 0.000 0.776 442 G HN 0.399 nan 8.290 nan 0.000 0.542 443 V N 1.256 120.918 119.914 -0.421 0.000 2.270 443 V HA -0.207 3.913 4.120 0.000 0.000 0.245 443 V C 2.906 178.707 176.094 -0.487 0.000 1.043 443 V CA 2.072 64.138 62.300 -0.390 0.000 1.014 443 V CB -0.500 31.101 31.823 -0.369 0.000 0.645 443 V HN 0.354 nan 8.190 nan 0.000 0.447 444 M N -0.755 118.400 119.600 -0.742 0.000 2.149 444 M HA -0.216 4.264 4.480 0.000 0.000 0.261 444 M C 2.243 178.319 176.300 -0.374 0.000 1.064 444 M CA 1.805 56.805 55.300 -0.500 0.000 1.102 444 M CB -0.553 31.728 32.600 -0.531 0.000 1.369 444 M HN 0.356 nan 8.290 nan 0.000 0.408 445 L N 0.486 121.475 121.223 -0.391 0.000 2.056 445 L HA -0.199 4.141 4.340 0.000 0.000 0.207 445 L C 2.462 179.202 176.870 -0.218 0.000 1.078 445 L CA 1.923 56.611 54.840 -0.254 0.000 0.749 445 L CB -0.732 41.157 42.059 -0.283 0.000 0.901 445 L HN 0.226 nan 8.230 nan 0.000 0.433 446 Q N 0.038 119.693 119.800 -0.241 0.000 2.124 446 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 446 Q C 2.062 177.922 176.000 -0.233 0.000 0.977 446 Q CA 2.021 57.710 55.803 -0.189 0.000 0.850 446 Q CB -0.166 28.488 28.738 -0.140 0.000 0.901 446 Q HN 0.651 nan 8.270 nan 0.000 0.429 447 E N -1.209 118.815 120.200 -0.294 0.000 2.110 447 E HA -0.213 4.137 4.350 0.000 0.000 0.193 447 E C 1.748 177.963 176.600 -0.642 0.000 0.988 447 E CA 1.127 57.314 56.400 -0.356 0.000 0.804 447 E CB -0.320 29.240 29.700 -0.233 0.000 0.745 447 E HN 0.551 nan 8.360 nan 0.000 0.458 448 Y N 1.986 121.690 120.300 -0.994 0.000 2.145 448 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 448 Y C 2.074 177.705 175.900 -0.449 0.000 1.145 448 Y CA 1.464 59.006 58.100 -0.930 0.000 1.148 448 Y CB 0.169 38.206 38.460 -0.706 0.000 0.981 448 Y HN -0.156 nan 8.280 nan 0.000 0.507 449 K N 0.071 120.194 120.400 -0.461 0.000 2.063 449 K HA -0.191 4.129 4.320 0.000 0.000 0.208 449 K C 1.512 177.937 176.600 -0.291 0.000 1.048 449 K CA 1.724 57.768 56.287 -0.405 0.000 0.928 449 K CB -0.199 32.157 32.500 -0.241 0.000 0.713 449 K HN 0.386 nan 8.250 nan 0.000 0.442 450 D N 0.315 120.574 120.400 -0.236 0.000 2.144 450 D HA -0.162 4.478 4.640 0.000 0.000 0.199 450 D C 1.574 177.794 176.300 -0.134 0.000 0.984 450 D CA 0.866 54.775 54.000 -0.152 0.000 0.834 450 D CB -0.361 40.371 40.800 -0.113 0.000 0.955 450 D HN 0.245 nan 8.370 nan 0.000 0.465 451 N N 0.522 119.124 118.700 -0.162 0.000 2.142 451 N HA -0.089 4.651 4.740 0.000 0.000 0.186 451 N C 1.972 177.429 175.510 -0.089 0.000 1.023 451 N CA 0.487 53.497 53.050 -0.066 0.000 0.852 451 N CB 0.080 38.589 38.487 0.036 0.000 0.998 451 N HN 0.128 nan 8.380 nan 0.000 0.424 452 I N 1.232 121.684 120.570 -0.197 0.000 2.226 452 I HA -0.214 3.956 4.170 0.000 0.000 0.245 452 I C 2.454 178.500 176.117 -0.118 0.000 1.100 452 I CA 0.978 62.169 61.300 -0.181 0.000 1.374 452 I CB -0.322 37.484 38.000 -0.323 0.000 1.057 452 I HN 0.141 nan 8.210 nan 0.000 0.413 453 A N 0.537 123.282 122.820 -0.125 0.000 2.070 453 A HA -0.172 4.148 4.320 0.000 0.000 0.220 453 A C 2.171 179.723 177.584 -0.053 0.000 1.159 453 A CA 1.284 53.270 52.037 -0.085 0.000 0.656 453 A CB -0.393 18.555 19.000 -0.086 0.000 0.800 453 A HN 0.345 nan 8.150 nan 0.000 0.453 454 K N -1.450 118.922 120.400 -0.046 0.000 2.486 454 K HA 0.144 4.465 4.320 0.000 0.000 0.194 454 K C 1.045 177.637 176.600 -0.014 0.000 1.033 454 K CA 0.515 56.788 56.287 -0.023 0.000 1.004 454 K CB -0.087 32.407 32.500 -0.009 0.000 0.798 454 K HN 0.667 nan 8.250 nan 0.000 0.495 455 G N 2.333 111.122 108.800 -0.020 0.000 2.144 455 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 455 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 455 G C -0.490 174.414 174.900 0.006 0.000 0.988 455 G CA -0.044 45.051 45.100 -0.008 0.000 0.659 455 G HN 0.360 nan 8.290 nan 0.000 0.522 456 D N 1.152 121.557 120.400 0.009 0.000 2.365 456 D HA 0.332 4.972 4.640 0.000 0.000 0.237 456 D C 1.286 177.609 176.300 0.037 0.000 1.190 456 D CA -0.053 53.967 54.000 0.033 0.000 0.867 456 D CB -0.538 40.293 40.800 0.051 0.000 1.050 456 D HN 0.597 nan 8.370 nan 0.000 0.491 457 N N 2.143 120.875 118.700 0.053 0.000 2.234 457 N HA 0.094 4.834 4.740 0.000 0.000 0.227 457 N C -0.623 174.958 175.510 0.120 0.000 1.151 457 N CA -0.573 52.522 53.050 0.075 0.000 0.865 457 N CB 0.722 39.254 38.487 0.075 0.000 1.066 457 N HN -0.005 nan 8.380 nan 0.000 0.515 458 V N 2.160 122.137 119.914 0.104 0.000 2.509 458 V HA 0.231 4.351 4.120 0.000 0.000 0.284 458 V C 1.048 177.189 176.094 0.077 0.000 1.047 458 V CA -0.543 61.826 62.300 0.115 0.000 0.952 458 V CB 1.231 33.112 31.823 0.097 0.000 0.988 458 V HN 0.408 nan 8.190 nan 0.000 0.469 459 I N 0.670 121.262 120.570 0.037 0.000 4.655 459 I HA 0.481 4.651 4.170 0.000 0.000 0.333 459 I C 0.291 176.389 176.117 -0.030 0.000 1.312 459 I CA 0.124 61.394 61.300 -0.050 0.000 1.270 459 I CB 0.792 38.656 38.000 -0.227 0.000 1.318 459 I HN 0.565 nan 8.210 nan 0.000 0.456 460 C N 2.211 121.534 119.300 0.037 0.000 2.686 460 C HA 0.864 5.324 4.460 0.000 0.000 0.318 460 C C -0.034 175.031 174.990 0.126 0.000 1.160 460 C CA -0.036 59.030 59.018 0.079 0.000 1.396 460 C CB 1.124 28.922 27.740 0.097 0.000 1.924 460 C HN 0.502 nan 8.230 nan 0.000 0.471 461 A N 6.418 129.328 122.820 0.150 0.000 2.340 461 A HA 0.952 5.272 4.320 0.000 0.000 0.331 461 A C -2.675 175.060 177.584 0.251 0.000 1.140 461 A CA -1.115 51.025 52.037 0.171 0.000 0.801 461 A CB 0.965 20.060 19.000 0.158 0.000 1.234 461 A HN 0.767 nan 8.150 nan 0.000 0.469 462 P HA 0.413 nan 4.420 nan 0.000 0.277 462 P C -0.910 176.547 177.300 0.263 0.000 1.240 462 P CA -0.008 63.183 63.100 0.152 0.000 0.798 462 P CB 0.661 32.392 31.700 0.052 0.000 0.979 463 W N -0.366 120.961 121.300 0.045 0.000 3.025 463 W HA 0.539 5.199 4.660 0.000 0.000 0.343 463 W C -1.525 175.018 176.519 0.039 0.000 1.246 463 W CA -0.797 56.575 57.345 0.046 0.000 1.178 463 W CB 0.960 30.449 29.460 0.048 0.000 1.463 463 W HN 0.301 nan 8.180 nan 0.000 0.578 464 E N 1.428 121.774 120.200 0.242 0.000 2.266 464 E HA 0.359 4.709 4.350 0.000 0.000 0.268 464 E C -1.066 175.716 176.600 0.304 0.000 0.879 464 E CA -1.367 55.059 56.400 0.043 0.000 0.762 464 E CB 3.140 32.862 29.700 0.035 0.000 1.199 464 E HN 0.298 nan 8.360 nan 0.000 0.422 465 M N 4.794 124.517 119.600 0.205 0.000 2.146 465 M HA 0.223 4.703 4.480 0.000 0.000 0.352 465 M C -2.341 174.065 176.300 0.176 0.000 1.343 465 M CA -1.643 53.858 55.300 0.335 0.000 1.115 465 M CB 0.424 33.197 32.600 0.287 0.000 1.657 465 M HN 0.176 nan 8.290 nan 0.000 0.471 466 P HA 0.196 nan 4.420 nan 0.000 0.277 466 P C -0.405 176.940 177.300 0.075 0.000 1.240 466 P CA -0.310 62.846 63.100 0.094 0.000 0.798 466 P CB 0.791 32.538 31.700 0.079 0.000 0.979 467 K N 0.202 120.632 120.400 0.050 0.000 2.103 467 K HA -0.058 4.263 4.320 0.000 0.000 0.204 467 K C 0.936 177.555 176.600 0.030 0.000 1.052 467 K CA 1.217 57.527 56.287 0.039 0.000 0.945 467 K CB 0.108 32.623 32.500 0.027 0.000 0.722 467 K HN 0.571 nan 8.250 nan 0.000 0.443 468 Q N -0.829 118.983 119.800 0.020 0.000 2.304 468 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 468 Q C -1.803 174.191 176.000 -0.009 0.000 1.035 468 Q CA -0.523 55.281 55.803 0.000 0.000 0.781 468 Q CB 2.156 30.887 28.738 -0.012 0.000 1.261 468 Q HN 0.141 nan 8.270 nan 0.000 0.444 469 A N 3.291 126.095 122.820 -0.026 0.000 2.601 469 A HA 0.593 4.913 4.320 0.000 0.000 0.291 469 A C -1.754 175.769 177.584 -0.102 0.000 1.075 469 A CA -0.700 51.309 52.037 -0.048 0.000 0.671 469 A CB 1.914 20.913 19.000 -0.003 0.000 1.277 469 A HN 0.712 nan 8.150 nan 0.000 0.417 470 E N -0.583 119.518 120.200 -0.165 0.000 2.212 470 E HA 0.626 4.976 4.350 0.000 0.000 0.268 470 E C -0.171 176.409 176.600 -0.033 0.000 0.902 470 E CA -0.436 55.797 56.400 -0.279 0.000 0.779 470 E CB 2.224 31.446 29.700 -0.798 0.000 1.172 470 E HN 1.104 nan 8.360 nan 0.000 0.409 471 G N 0.797 109.716 108.800 0.198 0.000 2.690 471 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 471 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 471 G C -1.734 173.296 174.900 0.216 0.000 1.399 471 G CA -0.435 44.784 45.100 0.197 0.000 0.890 471 G HN 0.421 nan 8.290 nan 0.000 0.485 472 V N -0.210 119.619 119.914 -0.142 0.000 2.888 472 V HA 0.931 5.051 4.120 0.000 0.000 0.309 472 V C -0.112 175.491 176.094 -0.819 0.000 1.114 472 V CA 0.136 61.961 62.300 -0.791 0.000 0.940 472 V CB 2.101 33.049 31.823 -1.458 0.000 1.021 472 V HN 1.454 nan 8.190 nan 0.000 0.426 473 G N 4.529 112.751 108.800 -0.964 0.000 2.513 473 G HA2 0.723 4.683 3.960 0.000 0.000 0.317 473 G HA3 0.723 4.683 3.960 0.000 0.000 0.317 473 G C -1.627 172.724 174.900 -0.914 0.000 1.277 473 G CA -0.490 44.165 45.100 -0.742 0.000 0.955 473 G HN 0.547 nan 8.290 nan 0.000 0.484 474 F N 1.354 121.100 119.950 -0.341 0.000 2.467 474 F HA 0.588 5.115 4.527 0.000 0.000 0.336 474 F C 0.037 175.747 175.800 -0.151 0.000 1.123 474 F CA -0.867 56.992 58.000 -0.234 0.000 0.964 474 F CB 2.794 41.634 39.000 -0.267 0.000 1.136 474 F HN 0.214 nan 8.300 nan 0.000 0.447 475 V N 3.083 123.060 119.914 0.104 0.000 2.656 475 V HA 0.295 4.415 4.120 0.000 0.000 0.307 475 V C -0.617 175.509 176.094 0.054 0.000 1.051 475 V CA -1.058 61.232 62.300 -0.017 0.000 0.893 475 V CB 2.047 33.757 31.823 -0.187 0.000 0.999 475 V HN 0.704 nan 8.190 nan 0.000 0.426 476 N N 3.007 121.718 118.700 0.019 0.000 2.437 476 N HA 0.499 5.239 4.740 0.000 0.000 0.243 476 N C -0.100 175.420 175.510 0.017 0.000 1.041 476 N CA -0.043 53.008 53.050 0.003 0.000 0.940 476 N CB 1.653 40.160 38.487 0.033 0.000 1.133 476 N HN 0.879 nan 8.380 nan 0.000 0.506 477 A N 4.471 127.229 122.820 -0.103 0.000 2.246 477 A HA 0.430 4.750 4.320 0.000 0.000 0.291 477 A C -1.418 175.940 177.584 -0.377 0.000 1.103 477 A CA -1.228 50.662 52.037 -0.245 0.000 0.844 477 A CB 0.127 18.998 19.000 -0.215 0.000 1.136 477 A HN 0.446 nan 8.150 nan 0.000 0.500 478 P HA -0.123 nan 4.420 nan 0.000 0.220 478 P C 0.834 178.128 177.300 -0.010 0.000 1.144 478 P CA 1.395 64.197 63.100 -0.496 0.000 0.800 478 P CB 0.106 31.512 31.700 -0.489 0.000 0.772 479 R N -2.031 118.444 120.500 -0.040 0.000 2.397 479 R HA 0.433 4.773 4.340 0.000 0.000 0.241 479 R C 1.004 177.303 176.300 -0.001 0.000 0.914 479 R CA 0.362 56.477 56.100 0.024 0.000 1.071 479 R CB 0.554 30.883 30.300 0.048 0.000 1.116 479 R HN 0.181 nan 8.270 nan 0.000 0.524 480 G N -0.373 108.391 108.800 -0.060 0.000 2.280 480 G HA2 -0.084 3.876 3.960 0.000 0.000 0.277 480 G HA3 -0.084 3.876 3.960 0.000 0.000 0.277 480 G C -0.748 173.987 174.900 -0.275 0.000 1.288 480 G CA -0.776 44.231 45.100 -0.156 0.000 1.075 480 G HN 0.165 nan 8.290 nan 0.000 0.480 481 G N -0.153 108.289 108.800 -0.596 0.000 2.367 481 G HA2 0.606 4.566 3.960 0.000 0.000 0.280 481 G HA3 0.606 4.566 3.960 0.000 0.000 0.280 481 G C -0.243 174.413 174.900 -0.406 0.000 1.175 481 G CA 0.450 44.859 45.100 -1.151 0.000 1.001 481 G HN 1.332 nan 8.290 nan 0.000 0.437 482 L N 3.515 124.764 121.223 0.043 0.000 2.295 482 L HA 0.764 5.104 4.340 0.000 0.000 0.285 482 L C 0.176 177.290 176.870 0.407 0.000 1.035 482 L CA -0.572 54.404 54.840 0.228 0.000 0.806 482 L CB 1.837 43.875 42.059 -0.034 0.000 1.214 482 L HN 0.477 nan 8.230 nan 0.000 0.426 483 S N 2.622 118.569 115.700 0.413 0.000 2.547 483 S HA 0.607 5.077 4.470 0.000 0.000 0.281 483 S C -0.903 173.755 174.600 0.098 0.000 1.118 483 S CA -0.771 57.454 58.200 0.042 0.000 0.947 483 S CB 0.960 64.214 63.200 0.090 0.000 1.053 483 S HN 0.763 nan 8.310 nan 0.000 0.482 484 H N 0.565 119.339 119.070 -0.492 0.000 2.495 484 H HA 0.469 5.025 4.556 0.000 0.000 0.348 484 H C -1.530 173.331 175.328 -0.779 0.000 1.113 484 H CA -0.719 55.114 56.048 -0.359 0.000 1.195 484 H CB 1.307 30.995 29.762 -0.123 0.000 1.521 484 H HN 0.615 nan 8.280 nan 0.000 0.509 485 W N 3.954 124.912 121.300 -0.570 0.000 2.619 485 W HA 0.477 5.137 4.660 0.000 0.000 0.327 485 W C -0.721 175.468 176.519 -0.550 0.000 1.027 485 W CA -0.500 56.537 57.345 -0.514 0.000 1.233 485 W CB 1.203 30.343 29.460 -0.533 0.000 1.370 485 W HN 0.317 nan 8.180 nan 0.000 0.453 486 I N 3.556 124.097 120.570 -0.048 0.000 2.646 486 I HA 0.540 4.710 4.170 0.000 0.000 0.299 486 I C -0.472 175.746 176.117 0.169 0.000 1.036 486 I CA -1.234 60.028 61.300 -0.063 0.000 1.074 486 I CB 1.221 39.156 38.000 -0.109 0.000 1.258 486 I HN 0.249 nan 8.210 nan 0.000 0.430 487 R N 7.856 128.422 120.500 0.110 0.000 2.360 487 R HA 0.530 4.870 4.340 0.000 0.000 0.318 487 R C -1.091 175.235 176.300 0.043 0.000 0.950 487 R CA -0.637 55.483 56.100 0.032 0.000 0.837 487 R CB 1.435 31.752 30.300 0.029 0.000 1.165 487 R HN 0.579 nan 8.270 nan 0.000 0.458 488 I N 2.161 122.743 120.570 0.021 0.000 2.353 488 I HA 0.204 4.374 4.170 0.000 0.000 0.293 488 I C 0.249 176.378 176.117 0.020 0.000 0.992 488 I CA -0.415 60.908 61.300 0.039 0.000 1.268 488 I CB 1.435 39.464 38.000 0.048 0.000 1.387 488 I HN 0.400 nan 8.210 nan 0.000 0.478 489 E N 5.231 125.448 120.200 0.029 0.000 2.263 489 E HA 0.204 4.554 4.350 0.000 0.000 0.268 489 E C -0.481 176.135 176.600 0.026 0.000 0.884 489 E CA -0.399 56.012 56.400 0.019 0.000 0.766 489 E CB 1.081 30.790 29.700 0.015 0.000 1.196 489 E HN 0.514 nan 8.360 nan 0.000 0.416 490 D N 3.783 124.197 120.400 0.023 0.000 2.811 490 D HA -0.209 4.431 4.640 0.000 0.000 0.231 490 D C 0.730 177.051 176.300 0.036 0.000 1.157 490 D CA 2.456 56.472 54.000 0.026 0.000 0.716 490 D CB -1.193 39.620 40.800 0.021 0.000 1.077 490 D HN 1.054 nan 8.370 nan 0.000 0.428 491 G N -1.213 107.615 108.800 0.046 0.000 2.168 491 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 491 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 491 G C 0.413 175.355 174.900 0.071 0.000 0.977 491 G CA 0.988 46.127 45.100 0.065 0.000 0.659 491 G HN 0.541 nan 8.290 nan 0.000 0.533 492 K N -0.513 119.921 120.400 0.057 0.000 2.313 492 K HA 0.622 4.942 4.320 0.000 0.000 0.235 492 K C 0.470 177.107 176.600 0.062 0.000 1.035 492 K CA -1.212 55.108 56.287 0.055 0.000 0.868 492 K CB 1.268 33.791 32.500 0.038 0.000 1.232 492 K HN 0.132 nan 8.250 nan 0.000 0.459 493 I N 2.040 122.645 120.570 0.060 0.000 2.406 493 I HA -0.004 4.166 4.170 0.000 0.000 0.293 493 I C 1.433 177.592 176.117 0.070 0.000 1.101 493 I CA 0.249 61.603 61.300 0.089 0.000 1.334 493 I CB 0.512 38.565 38.000 0.089 0.000 1.421 493 I HN 0.817 nan 8.210 nan 0.000 0.513 494 G N 5.446 114.291 108.800 0.074 0.000 2.441 494 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 494 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 494 G C 0.539 175.484 174.900 0.074 0.000 1.164 494 G CA 0.333 45.468 45.100 0.057 0.000 0.811 494 G HN 0.530 nan 8.290 nan 0.000 0.535 495 N N -1.517 117.245 118.700 0.104 0.000 2.308 495 N HA 0.467 5.207 4.740 0.000 0.000 0.283 495 N C -2.406 173.215 175.510 0.184 0.000 1.105 495 N CA -0.902 52.223 53.050 0.125 0.000 0.840 495 N CB 2.030 40.580 38.487 0.105 0.000 1.633 495 N HN -0.074 nan 8.380 nan 0.000 0.476 496 F N 2.219 122.197 119.950 0.047 0.000 2.579 496 F HA 0.457 4.984 4.527 0.000 0.000 0.325 496 F C -1.061 174.751 175.800 0.020 0.000 1.162 496 F CA -0.403 57.620 58.000 0.038 0.000 0.946 496 F CB 1.306 40.291 39.000 -0.026 0.000 1.211 496 F HN 0.244 nan 8.300 nan 0.000 0.447 497 Q N 6.029 125.850 119.800 0.035 0.000 2.340 497 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 497 Q C -1.524 174.520 176.000 0.074 0.000 1.031 497 Q CA -0.992 54.855 55.803 0.073 0.000 0.804 497 Q CB 2.996 31.707 28.738 -0.045 0.000 1.286 497 Q HN 0.576 nan 8.270 nan 0.000 0.448 498 L N 1.673 122.899 121.223 0.005 0.000 2.295 498 L HA 0.526 4.866 4.340 0.000 0.000 0.285 498 L C -0.291 176.590 176.870 0.018 0.000 1.035 498 L CA -0.640 54.125 54.840 -0.125 0.000 0.806 498 L CB 1.680 43.363 42.059 -0.626 0.000 1.214 498 L HN 0.262 nan 8.230 nan 0.000 0.426 499 V N 4.134 124.175 119.914 0.212 0.000 2.380 499 V HA 0.537 4.657 4.120 0.000 0.000 0.286 499 V C -0.216 176.089 176.094 0.350 0.000 1.015 499 V CA -0.620 61.821 62.300 0.234 0.000 0.834 499 V CB 1.733 33.715 31.823 0.264 0.000 1.009 499 V HN 0.467 nan 8.190 nan 0.000 0.428 500 V N 7.068 127.163 119.914 0.302 0.000 2.769 500 V HA 0.409 4.529 4.120 0.000 0.000 0.312 500 V C -1.361 174.953 176.094 0.366 0.000 1.058 500 V CA -1.692 60.812 62.300 0.339 0.000 0.952 500 V CB 2.253 34.288 31.823 0.353 0.000 1.019 500 V HN 0.555 nan 8.190 nan 0.000 0.445 501 P HA -0.136 nan 4.420 nan 0.000 0.215 501 P C 1.579 179.038 177.300 0.264 0.000 1.157 501 P CA 1.492 64.746 63.100 0.257 0.000 0.874 501 P CB 0.192 31.940 31.700 0.079 0.000 0.790 502 S N -1.061 114.766 115.700 0.212 0.000 2.447 502 S HA -0.083 4.387 4.470 0.000 0.000 0.233 502 S C 1.803 176.500 174.600 0.161 0.000 1.006 502 S CA 1.560 59.864 58.200 0.173 0.000 0.957 502 S CB -1.155 62.142 63.200 0.162 0.000 0.773 502 S HN 0.328 nan 8.310 nan 0.000 0.507 503 T N 0.679 115.342 114.554 0.182 0.000 2.737 503 T HA -0.122 4.228 4.350 0.000 0.000 0.265 503 T C 1.331 176.050 174.700 0.033 0.000 1.038 503 T CA 1.114 63.265 62.100 0.085 0.000 1.144 503 T CB -0.397 68.499 68.868 0.046 0.000 0.866 503 T HN 0.545 nan 8.240 nan 0.000 0.434 504 W N 1.606 122.943 121.300 0.062 0.000 2.333 504 W HA -0.121 4.539 4.660 0.000 0.000 0.316 504 W C 2.866 179.371 176.519 -0.023 0.000 1.215 504 W CA 1.272 58.634 57.345 0.029 0.000 1.278 504 W CB -0.962 28.503 29.460 0.008 0.000 1.154 504 W HN 0.145 nan 8.180 nan 0.000 0.486 505 T N 0.058 114.735 114.554 0.205 0.000 2.896 505 T HA -0.027 4.323 4.350 0.000 0.000 0.263 505 T C 1.472 176.097 174.700 -0.125 0.000 1.050 505 T CA 0.902 63.003 62.100 0.000 0.000 1.140 505 T CB -0.256 68.613 68.868 0.002 0.000 0.877 505 T HN -0.076 nan 8.240 nan 0.000 0.457 506 L N 0.293 121.491 121.223 -0.041 0.000 2.766 506 L HA 0.409 4.749 4.340 0.000 0.000 0.242 506 L C 1.409 178.279 176.870 0.000 0.000 1.136 506 L CA -0.333 54.480 54.840 -0.046 0.000 0.933 506 L CB 0.029 42.088 42.059 -0.001 0.000 1.241 506 L HN 0.147 nan 8.230 nan 0.000 0.522 507 G N 0.793 109.595 108.800 0.002 0.000 2.716 507 G HA2 0.267 4.228 3.960 0.000 0.000 0.251 507 G HA3 0.267 4.228 3.960 0.000 0.000 0.251 507 G C -2.337 172.541 174.900 -0.037 0.000 1.224 507 G CA -0.521 44.566 45.100 -0.022 0.000 0.891 507 G HN -0.094 nan 8.290 nan 0.000 0.561 508 P HA 0.239 nan 4.420 nan 0.000 0.312 508 P C -0.152 177.124 177.300 -0.040 0.000 1.308 508 P CA -0.729 62.304 63.100 -0.112 0.000 0.743 508 P CB 1.025 32.373 31.700 -0.586 0.000 1.364 509 R N -1.097 119.406 120.500 0.005 0.000 2.784 509 R HA 0.183 4.523 4.340 0.000 0.000 0.266 509 R C 0.620 176.990 176.300 0.116 0.000 1.044 509 R CA -0.122 55.970 56.100 -0.013 0.000 1.151 509 R CB -0.352 29.818 30.300 -0.216 0.000 1.037 509 R HN 0.617 nan 8.270 nan 0.000 0.478 510 C N -0.724 118.604 119.300 0.046 0.000 2.548 510 C HA 0.345 4.805 4.460 0.000 0.000 0.412 510 C C 1.309 176.333 174.990 0.057 0.000 1.588 510 C CA -0.614 58.342 59.018 -0.103 0.000 1.861 510 C CB 0.762 28.111 27.740 -0.651 0.000 1.983 510 C HN 0.946 nan 8.230 nan 0.000 0.497 511 D N -0.607 119.799 120.400 0.011 0.000 2.363 511 D HA -0.051 4.589 4.640 0.000 0.000 0.226 511 D C 1.027 177.364 176.300 0.063 0.000 1.020 511 D CA 0.713 54.762 54.000 0.082 0.000 0.892 511 D CB -0.624 40.276 40.800 0.166 0.000 0.900 511 D HN 0.724 nan 8.370 nan 0.000 0.531 512 K N -0.077 120.327 120.400 0.007 0.000 2.372 512 K HA 0.199 4.519 4.320 0.000 0.000 0.200 512 K C -0.159 176.464 176.600 0.038 0.000 1.022 512 K CA -0.130 56.169 56.287 0.020 0.000 1.125 512 K CB -0.087 32.408 32.500 -0.008 0.000 0.855 512 K HN 0.043 nan 8.250 nan 0.000 0.524 513 N N 1.295 120.050 118.700 0.092 0.000 2.782 513 N HA -0.191 4.549 4.740 0.000 0.000 0.251 513 N C -1.161 174.339 175.510 -0.017 0.000 1.101 513 N CA 0.423 53.519 53.050 0.077 0.000 0.764 513 N CB -0.755 37.778 38.487 0.077 0.000 1.122 513 N HN 0.187 nan 8.380 nan 0.000 0.561 514 K N 1.075 121.459 120.400 -0.028 0.000 2.322 514 K HA 0.244 4.564 4.320 0.000 0.000 0.283 514 K C 0.123 176.691 176.600 -0.053 0.000 1.042 514 K CA -0.502 55.762 56.287 -0.038 0.000 0.958 514 K CB 0.855 33.337 32.500 -0.030 0.000 0.984 514 K HN 0.006 nan 8.250 nan 0.000 0.473 515 L N 2.532 123.717 121.223 -0.063 0.000 2.485 515 L HA -0.047 4.293 4.340 0.000 0.000 0.275 515 L C 0.903 177.745 176.870 -0.048 0.000 1.207 515 L CA 0.591 55.385 54.840 -0.076 0.000 0.855 515 L CB 0.482 42.482 42.059 -0.098 0.000 1.114 515 L HN 0.745 nan 8.230 nan 0.000 0.485 516 S N 3.192 118.865 115.700 -0.045 0.000 2.608 516 S HA 0.316 4.786 4.470 0.000 0.000 0.261 516 S C -1.783 172.777 174.600 -0.067 0.000 1.314 516 S CA -0.958 57.219 58.200 -0.038 0.000 0.992 516 S CB 0.550 63.729 63.200 -0.036 0.000 0.935 516 S HN 0.508 nan 8.310 nan 0.000 0.564 517 P HA -0.120 nan 4.420 nan 0.000 0.215 517 P C 1.692 178.862 177.300 -0.218 0.000 1.157 517 P CA 0.787 63.817 63.100 -0.116 0.000 0.874 517 P CB -0.121 31.502 31.700 -0.128 0.000 0.790 518 V N -0.110 119.551 119.914 -0.422 0.000 2.427 518 V HA -0.250 3.870 4.120 0.000 0.000 0.248 518 V C 2.073 178.102 176.094 -0.109 0.000 1.051 518 V CA 1.971 64.002 62.300 -0.447 0.000 1.048 518 V CB -0.883 30.662 31.823 -0.464 0.000 0.666 518 V HN 0.092 nan 8.190 nan 0.000 0.456 519 E N 0.265 120.409 120.200 -0.094 0.000 2.031 519 E HA -0.187 4.163 4.350 0.000 0.000 0.193 519 E C 2.303 178.874 176.600 -0.049 0.000 0.994 519 E CA 1.424 57.778 56.400 -0.076 0.000 0.800 519 E CB -0.429 29.203 29.700 -0.114 0.000 0.752 519 E HN 0.677 nan 8.360 nan 0.000 0.447 520 A N 1.419 124.218 122.820 -0.036 0.000 1.933 520 A HA -0.207 4.113 4.320 0.000 0.000 0.218 520 A C 2.317 179.936 177.584 0.058 0.000 1.175 520 A CA 1.935 53.970 52.037 -0.003 0.000 0.628 520 A CB -0.690 18.310 19.000 -0.000 0.000 0.814 520 A HN 0.333 nan 8.150 nan 0.000 0.444 521 S N -0.378 115.393 115.700 0.118 0.000 2.447 521 S HA -0.011 4.459 4.470 0.000 0.000 0.233 521 S C 1.691 176.409 174.600 0.197 0.000 1.006 521 S CA 1.283 59.617 58.200 0.223 0.000 0.957 521 S CB -0.529 62.936 63.200 0.441 0.000 0.773 521 S HN 0.441 nan 8.310 nan 0.000 0.507 522 L N 0.911 122.215 121.223 0.136 0.000 2.418 522 L HA 0.212 4.552 4.340 0.000 0.000 0.218 522 L C 0.283 177.190 176.870 0.062 0.000 1.125 522 L CA -0.074 54.832 54.840 0.110 0.000 0.835 522 L CB -0.237 41.868 42.059 0.077 0.000 0.953 522 L HN 0.293 nan 8.230 nan 0.000 0.454 523 I N 1.064 121.660 120.570 0.043 0.000 2.683 523 I HA 0.025 4.195 4.170 0.000 0.000 0.286 523 I C 1.485 177.626 176.117 0.040 0.000 1.175 523 I CA 1.081 62.395 61.300 0.023 0.000 1.429 523 I CB -0.356 37.649 38.000 0.008 0.000 1.371 523 I HN 0.378 nan 8.210 nan 0.000 0.569 524 G N 4.477 113.288 108.800 0.019 0.000 2.175 524 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 524 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 524 G C 0.474 175.332 174.900 -0.069 0.000 0.982 524 G CA 0.112 45.223 45.100 0.019 0.000 0.641 524 G HN 0.596 nan 8.290 nan 0.000 0.527 525 T N 4.169 118.662 114.554 -0.102 0.000 2.867 525 T HA 0.444 4.794 4.350 0.000 0.000 0.297 525 T C -1.808 172.727 174.700 -0.275 0.000 0.989 525 T CA 0.067 62.002 62.100 -0.276 0.000 1.159 525 T CB 1.577 70.395 68.868 -0.083 0.000 0.928 525 T HN 0.279 nan 8.240 nan 0.000 0.538 526 P HA 0.318 nan 4.420 nan 0.000 0.275 526 P C -1.007 176.243 177.300 -0.083 0.000 1.228 526 P CA -0.442 62.524 63.100 -0.223 0.000 0.786 526 P CB 0.696 32.241 31.700 -0.259 0.000 0.927 527 V N 2.332 122.245 119.914 -0.002 0.000 2.398 527 V HA 0.302 4.422 4.120 0.000 0.000 0.282 527 V C 1.299 177.424 176.094 0.052 0.000 1.014 527 V CA -0.306 62.016 62.300 0.036 0.000 0.838 527 V CB 0.723 32.564 31.823 0.030 0.000 1.018 527 V HN 0.658 nan 8.190 nan 0.000 0.432 528 A N 3.030 125.901 122.820 0.085 0.000 1.898 528 A HA -0.030 4.290 4.320 0.000 0.000 0.216 528 A C 0.969 178.549 177.584 -0.006 0.000 1.181 528 A CA 1.676 53.755 52.037 0.069 0.000 0.620 528 A CB -0.027 19.053 19.000 0.132 0.000 0.819 528 A HN 0.728 nan 8.150 nan 0.000 0.442 529 D N -2.216 118.158 120.400 -0.043 0.000 2.402 529 D HA 0.562 5.202 4.640 0.000 0.000 0.252 529 D C 0.553 176.752 176.300 -0.169 0.000 1.294 529 D CA 0.232 54.154 54.000 -0.131 0.000 0.948 529 D CB 1.256 41.913 40.800 -0.239 0.000 1.202 529 D HN 0.070 nan 8.370 nan 0.000 0.561 530 A N 4.114 126.773 122.820 -0.268 0.000 2.070 530 A HA -0.152 4.168 4.320 0.000 0.000 0.220 530 A C 1.757 179.147 177.584 -0.323 0.000 1.159 530 A CA 1.133 52.924 52.037 -0.411 0.000 0.656 530 A CB -0.157 18.244 19.000 -0.998 0.000 0.800 530 A HN 0.560 nan 8.150 nan 0.000 0.453 531 K N -0.862 119.381 120.400 -0.262 0.000 2.365 531 K HA 0.011 4.331 4.320 0.000 0.000 0.199 531 K C 0.195 176.627 176.600 -0.281 0.000 1.045 531 K CA 0.659 56.824 56.287 -0.203 0.000 0.962 531 K CB 0.097 32.513 32.500 -0.141 0.000 0.759 531 K HN 0.329 nan 8.250 nan 0.000 0.469 532 R N 1.191 121.455 120.500 -0.394 0.000 2.653 532 R HA 0.132 4.472 4.340 0.000 0.000 0.269 532 R C -2.606 173.288 176.300 -0.675 0.000 1.603 532 R CA -1.108 54.467 56.100 -0.876 0.000 1.671 532 R CB 1.116 31.179 30.300 -0.395 0.000 1.300 532 R HN -0.049 nan 8.270 nan 0.000 0.668 533 P HA -0.001 nan 4.420 nan 0.000 0.220 533 P C 0.945 178.247 177.300 0.003 0.000 1.806 533 P CA 0.070 63.086 63.100 -0.141 0.000 0.976 533 P CB 0.709 32.365 31.700 -0.072 0.000 1.952 534 V N 2.100 122.021 119.914 0.011 0.000 2.490 534 V HA -0.261 3.859 4.120 0.000 0.000 0.250 534 V C 1.938 177.987 176.094 -0.074 0.000 1.061 534 V CA 2.122 64.467 62.300 0.075 0.000 1.064 534 V CB -0.616 31.167 31.823 -0.067 0.000 0.670 534 V HN 0.169 nan 8.190 nan 0.000 0.461 535 E N 0.323 120.530 120.200 0.012 0.000 2.110 535 E HA -0.171 4.179 4.350 0.000 0.000 0.193 535 E C 1.967 178.665 176.600 0.164 0.000 0.988 535 E CA 1.859 58.360 56.400 0.168 0.000 0.804 535 E CB -0.326 29.559 29.700 0.308 0.000 0.745 535 E HN 0.673 nan 8.360 nan 0.000 0.458 536 I N 0.474 121.098 120.570 0.090 0.000 2.226 536 I HA -0.271 3.899 4.170 0.000 0.000 0.245 536 I C 2.107 178.233 176.117 0.015 0.000 1.100 536 I CA 1.000 62.346 61.300 0.077 0.000 1.374 536 I CB -0.246 37.789 38.000 0.059 0.000 1.057 536 I HN 0.116 nan 8.210 nan 0.000 0.413 537 L N 0.125 121.315 121.223 -0.054 0.000 2.046 537 L HA -0.196 4.144 4.340 0.000 0.000 0.208 537 L C 2.779 179.530 176.870 -0.198 0.000 1.077 537 L CA 1.359 56.054 54.840 -0.241 0.000 0.747 537 L CB -0.608 41.349 42.059 -0.171 0.000 0.896 537 L HN 0.187 nan 8.230 nan 0.000 0.432 538 R N -0.640 119.741 120.500 -0.198 0.000 2.083 538 R HA -0.148 4.192 4.340 0.000 0.000 0.237 538 R C 2.318 178.654 176.300 0.060 0.000 1.137 538 R CA 2.004 57.954 56.100 -0.250 0.000 0.951 538 R CB -0.678 29.051 30.300 -0.952 0.000 0.851 538 R HN 0.302 nan 8.270 nan 0.000 0.434 539 T N 0.533 115.174 114.554 0.146 0.000 2.737 539 T HA -0.078 4.272 4.350 0.000 0.000 0.265 539 T C 1.990 176.845 174.700 0.258 0.000 1.038 539 T CA 1.257 63.515 62.100 0.262 0.000 1.144 539 T CB -0.119 68.965 68.868 0.359 0.000 0.866 539 T HN -0.017 nan 8.240 nan 0.000 0.434 540 V N 1.064 121.092 119.914 0.189 0.000 2.295 540 V HA -0.225 3.895 4.120 0.000 0.000 0.246 540 V C 2.147 178.371 176.094 0.217 0.000 1.049 540 V CA 1.817 64.246 62.300 0.215 0.000 1.024 540 V CB -0.718 31.119 31.823 0.023 0.000 0.648 540 V HN 0.658 nan 8.190 nan 0.000 0.447 541 H N 0.102 119.212 119.070 0.066 0.000 2.457 541 H HA -0.115 4.441 4.556 0.000 0.000 0.294 541 H C 2.464 177.654 175.328 -0.230 0.000 1.064 541 H CA 1.166 57.162 56.048 -0.088 0.000 1.330 541 H CB 0.050 29.658 29.762 -0.257 0.000 1.395 541 H HN 0.591 nan 8.280 nan 0.000 0.541 542 S N 0.399 116.066 115.700 -0.055 0.000 2.442 542 S HA -0.164 4.306 4.470 0.000 0.000 0.236 542 S C 1.534 176.040 174.600 -0.156 0.000 1.007 542 S CA 0.907 59.069 58.200 -0.064 0.000 0.965 542 S CB -0.482 62.734 63.200 0.027 0.000 0.773 542 S HN 0.275 nan 8.310 nan 0.000 0.504 543 F N 1.819 121.796 119.950 0.044 0.000 2.710 543 F HA 0.239 4.766 4.527 0.000 0.000 0.298 543 F C 0.933 176.709 175.800 -0.040 0.000 1.137 543 F CA 0.267 58.281 58.000 0.023 0.000 1.444 543 F CB -0.490 38.546 39.000 0.061 0.000 1.111 543 F HN 0.172 nan 8.300 nan 0.000 0.580 544 D N -0.001 120.436 120.400 0.061 0.000 2.828 544 D HA -0.145 4.495 4.640 0.000 0.000 0.241 544 D C -2.448 173.911 176.300 0.097 0.000 1.142 544 D CA -0.173 53.774 54.000 -0.088 0.000 0.755 544 D CB -0.466 40.057 40.800 -0.462 0.000 1.014 544 D HN 0.115 nan 8.370 nan 0.000 0.420 548 A N 0.681 123.573 122.820 0.119 0.000 1.902 548 A HA -0.188 4.132 4.320 0.000 0.000 0.217 548 A C 2.437 180.106 177.584 0.141 0.000 1.181 548 A CA 2.368 54.468 52.037 0.106 0.000 0.623 548 A CB -0.944 18.104 19.000 0.080 0.000 0.818 548 A HN 0.498 nan 8.150 nan 0.000 0.443 549 C N -1.139 118.269 119.300 0.181 0.000 2.436 549 C HA -0.019 4.441 4.460 0.000 0.000 0.277 549 C C 3.043 178.244 174.990 0.351 0.000 1.241 549 C CA 0.933 60.111 59.018 0.267 0.000 1.721 549 C CB -1.550 26.365 27.740 0.292 0.000 2.043 549 C HN 0.701 nan 8.230 nan 0.000 0.472 550 G N -0.570 108.384 108.800 0.257 0.000 2.432 550 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 550 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 550 G C 1.547 176.548 174.900 0.168 0.000 1.135 550 G CA 1.503 46.745 45.100 0.236 0.000 0.767 550 G HN 0.445 nan 8.290 nan 0.000 0.550 551 V N 1.127 121.095 119.914 0.090 0.000 2.788 551 V HA 0.136 4.256 4.120 0.000 0.000 0.241 551 V C 1.127 176.898 176.094 -0.538 0.000 1.083 551 V CA 0.657 62.906 62.300 -0.085 0.000 1.103 551 V CB -0.677 31.237 31.823 0.152 0.000 0.800 551 V HN 0.758 nan 8.190 nan 0.000 0.476 552 H N 0.000 119.084 119.070 0.023 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 552 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496