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 2r9r_1_G DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPYS 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.886 176.870 0.027 0.000 1.165 36 L CA 0.000 54.846 54.840 0.009 0.000 0.813 36 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 37 Q N 0.930 120.739 119.800 0.015 0.000 2.361 37 Q HA 0.241 4.581 4.340 -0.000 0.000 0.250 37 Q C 0.377 176.389 176.000 0.020 0.000 1.023 37 Q CA -0.024 55.799 55.803 0.034 0.000 0.915 37 Q CB 0.907 29.655 28.738 0.016 0.000 1.238 37 Q HN 0.219 nan 8.270 nan 0.000 0.451 38 F N 3.394 123.262 119.950 -0.136 0.000 2.102 38 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 38 F C -0.210 175.372 175.800 -0.363 0.000 1.105 38 F CA 1.230 59.053 58.000 -0.296 0.000 1.239 38 F CB 0.241 38.971 39.000 -0.450 0.000 0.991 38 F HN 0.536 nan 8.300 nan 0.000 0.474 39 Y N 1.350 121.659 120.300 0.015 0.000 2.334 39 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 39 Y C 0.028 175.883 175.900 -0.074 0.000 1.130 39 Y CA -0.937 57.115 58.100 -0.080 0.000 1.163 39 Y CB 0.892 39.369 38.460 0.027 0.000 1.207 39 Y HN -0.074 nan 8.280 nan 0.000 0.471 40 R N 0.487 121.027 120.500 0.066 0.000 2.734 40 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 40 R C -1.771 174.529 176.300 0.001 0.000 1.021 40 R CA -1.259 54.849 56.100 0.013 0.000 0.893 40 R CB 0.846 31.117 30.300 -0.048 0.000 1.244 40 R HN 0.473 nan 8.270 nan 0.000 0.464 41 N N 0.466 119.165 118.700 -0.002 0.000 2.518 41 N HA 0.104 4.844 4.740 -0.000 0.000 0.266 41 N C -0.825 174.666 175.510 -0.031 0.000 1.196 41 N CA -0.426 52.614 53.050 -0.018 0.000 0.947 41 N CB 0.500 38.986 38.487 -0.003 0.000 1.098 41 N HN 0.424 nan 8.380 nan 0.000 0.450 42 L N 2.811 123.990 121.223 -0.073 0.000 2.342 42 L HA 0.372 4.712 4.340 -0.000 0.000 0.285 42 L C 1.084 177.917 176.870 -0.062 0.000 1.095 42 L CA 0.798 55.592 54.840 -0.077 0.000 0.843 42 L CB -0.943 41.040 42.059 -0.128 0.000 1.201 42 L HN 0.810 nan 8.230 nan 0.000 0.445 43 G N 5.000 113.825 108.800 0.042 0.000 2.574 43 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.286 43 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.286 43 G C 0.668 175.610 174.900 0.071 0.000 1.212 43 G CA 0.475 45.659 45.100 0.139 0.000 0.979 43 G HN 0.644 nan 8.290 nan 0.000 0.557 44 K N 0.967 121.284 120.400 -0.138 0.000 2.372 44 K HA 0.353 4.673 4.320 -0.000 0.000 0.200 44 K C 1.617 178.148 176.600 -0.116 0.000 1.022 44 K CA 0.629 56.820 56.287 -0.159 0.000 1.125 44 K CB 0.336 32.664 32.500 -0.286 0.000 0.855 44 K HN 0.702 nan 8.250 nan 0.000 0.524 45 S N -0.983 114.636 115.700 -0.135 0.000 2.617 45 S HA 0.105 4.575 4.470 -0.000 0.000 0.255 45 S C 1.290 175.825 174.600 -0.108 0.000 1.318 45 S CA -0.196 57.919 58.200 -0.143 0.000 0.978 45 S CB 1.161 64.173 63.200 -0.314 0.000 0.961 45 S HN 0.210 nan 8.310 nan 0.000 0.582 46 G N -0.845 107.915 108.800 -0.066 0.000 3.042 46 G HA2 0.225 4.185 3.960 -0.000 0.000 0.212 46 G HA3 0.225 4.185 3.960 -0.000 0.000 0.212 46 G C 0.121 174.995 174.900 -0.042 0.000 1.166 46 G CA -0.274 44.813 45.100 -0.022 0.000 0.767 46 G HN 0.613 nan 8.290 nan 0.000 0.546 47 L N 2.108 123.234 121.223 -0.161 0.000 2.418 47 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 47 L C -0.070 176.744 176.870 -0.093 0.000 1.135 47 L CA -0.559 54.193 54.840 -0.147 0.000 0.870 47 L CB 0.370 42.195 42.059 -0.389 0.000 1.154 47 L HN -0.059 nan 8.230 nan 0.000 0.462 48 R N 5.473 125.950 120.500 -0.039 0.000 2.229 48 R HA 0.554 4.894 4.340 -0.000 0.000 0.328 48 R C -0.802 175.504 176.300 0.010 0.000 1.009 48 R CA -0.526 55.562 56.100 -0.020 0.000 0.864 48 R CB 1.265 31.541 30.300 -0.039 0.000 1.085 48 R HN 0.583 nan 8.270 nan 0.000 0.453 49 V N -0.959 118.975 119.914 0.032 0.000 2.960 49 V HA 0.594 4.714 4.120 -0.000 0.000 0.315 49 V C 0.415 176.538 176.094 0.049 0.000 1.087 49 V CA -1.133 61.193 62.300 0.044 0.000 0.982 49 V CB 1.923 33.732 31.823 -0.023 0.000 1.039 49 V HN 0.769 nan 8.190 nan 0.000 0.437 50 S N 0.430 116.097 115.700 -0.056 0.000 2.592 50 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 50 S C 1.294 175.571 174.600 -0.537 0.000 1.326 50 S CA -0.038 57.824 58.200 -0.562 0.000 1.024 50 S CB 0.697 63.537 63.200 -0.601 0.000 0.921 50 S HN 1.764 nan 8.310 nan 0.000 0.527 51 C N 1.487 120.340 119.300 -0.746 0.000 2.430 51 C HA 0.292 4.752 4.460 -0.000 0.000 0.288 51 C C 0.567 175.374 174.990 -0.305 0.000 1.448 51 C CA -0.542 58.224 59.018 -0.419 0.000 1.784 51 C CB -1.841 25.679 27.740 -0.366 0.000 1.776 51 C HN 0.692 nan 8.230 nan 0.000 0.547 52 L N 0.840 121.843 121.223 -0.365 0.000 2.386 52 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 52 L C 0.468 177.213 176.870 -0.208 0.000 0.993 52 L CA 0.050 54.771 54.840 -0.198 0.000 0.819 52 L CB 1.731 43.720 42.059 -0.117 0.000 1.294 52 L HN 0.316 nan 8.230 nan 0.000 0.414 53 G N 1.690 110.396 108.800 -0.158 0.000 2.685 53 G HA2 0.698 4.658 3.960 -0.000 0.000 0.298 53 G HA3 0.698 4.658 3.960 -0.000 0.000 0.298 53 G C -1.973 172.829 174.900 -0.163 0.000 1.277 53 G CA -0.550 44.410 45.100 -0.234 0.000 0.986 53 G HN 0.358 nan 8.290 nan 0.000 0.487 54 L N 0.794 121.884 121.223 -0.222 0.000 2.349 54 L HA 0.780 5.120 4.340 -0.000 0.000 0.278 54 L C 0.493 177.398 176.870 0.058 0.000 0.996 54 L CA -0.267 54.572 54.840 -0.003 0.000 0.825 54 L CB 1.390 43.539 42.059 0.150 0.000 1.243 54 L HN 0.746 nan 8.230 nan 0.000 0.412 55 G N 1.536 110.378 108.800 0.070 0.000 2.535 55 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 55 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 55 G C 0.190 175.069 174.900 -0.035 0.000 1.237 55 G CA 0.225 45.365 45.100 0.067 0.000 0.986 55 G HN 0.759 nan 8.290 nan 0.000 0.494 56 T N -4.127 110.407 114.554 -0.035 0.000 3.144 56 T HA 0.088 4.438 4.350 -0.000 0.000 0.290 56 T C 0.011 174.732 174.700 0.036 0.000 0.966 56 T CA -0.479 61.515 62.100 -0.177 0.000 0.907 56 T CB -0.162 68.454 68.868 -0.419 0.000 1.152 56 T HN 0.440 nan 8.240 nan 0.000 0.532 57 W N 2.928 123.981 121.300 -0.410 0.000 2.223 57 W HA 0.396 5.056 4.660 -0.000 0.000 0.334 57 W C 0.970 177.311 176.519 -0.295 0.000 1.334 57 W CA 0.164 56.995 57.345 -0.856 0.000 1.246 57 W CB 0.120 29.018 29.460 -0.937 0.000 1.184 57 W HN 0.146 nan 8.180 nan 0.000 0.563 58 V N 2.002 121.669 119.914 -0.412 0.000 0.481 58 V HA -0.528 3.592 4.120 -0.000 0.000 0.092 58 V C 2.032 178.044 176.094 -0.137 0.000 2.400 58 V CA 3.330 65.362 62.300 -0.447 0.000 3.646 58 V CB -2.380 28.885 31.823 -0.931 0.000 0.927 58 V HN 0.861 nan 8.190 nan 0.000 0.973 59 T N -1.503 113.032 114.554 -0.032 0.000 2.612 59 T HA 0.011 4.361 4.350 -0.000 0.000 0.259 59 T C 0.569 175.414 174.700 0.241 0.000 1.065 59 T CA 1.438 63.609 62.100 0.118 0.000 1.167 59 T CB -0.419 68.581 68.868 0.221 0.000 0.863 59 T HN 0.305 nan 8.240 nan 0.000 0.407 60 F N 3.117 123.108 119.950 0.068 0.000 2.602 60 F HA 0.437 4.964 4.527 0.000 0.000 0.385 60 F C 1.904 177.769 175.800 0.108 0.000 1.063 60 F CA 0.123 58.184 58.000 0.101 0.000 1.233 60 F CB -0.571 38.517 39.000 0.146 0.000 1.067 60 F HN 0.642 nan 8.300 nan 0.000 0.564 61 G N 2.167 111.075 108.800 0.181 0.000 2.166 61 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 61 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 61 G C 0.776 175.753 174.900 0.129 0.000 0.986 61 G CA 0.505 45.691 45.100 0.144 0.000 0.683 61 G HN 1.244 nan 8.290 nan 0.000 0.527 62 G N -1.407 107.463 108.800 0.117 0.000 2.573 62 G HA2 0.339 4.299 3.960 -0.000 0.000 0.178 62 G HA3 0.339 4.299 3.960 -0.000 0.000 0.178 62 G C 0.987 175.922 174.900 0.058 0.000 1.706 62 G CA 1.158 46.318 45.100 0.099 0.000 0.760 62 G HN 0.513 nan 8.290 nan 0.000 0.778 63 Q N 0.229 120.047 119.800 0.031 0.000 2.172 63 Q HA 0.094 4.434 4.340 -0.000 0.000 0.200 63 Q C 1.072 177.075 176.000 0.006 0.000 0.964 63 Q CA 0.706 56.512 55.803 0.005 0.000 0.855 63 Q CB -0.242 28.462 28.738 -0.056 0.000 0.918 63 Q HN 0.617 nan 8.270 nan 0.000 0.444 64 I N -1.561 119.008 120.570 -0.003 0.000 2.863 64 I HA 0.471 4.641 4.170 -0.000 0.000 0.311 64 I C 0.143 176.228 176.117 -0.053 0.000 1.026 64 I CA -1.061 60.220 61.300 -0.032 0.000 1.077 64 I CB 1.784 39.756 38.000 -0.047 0.000 1.262 64 I HN -0.136 nan 8.210 nan 0.000 0.461 65 T N -0.898 113.618 114.554 -0.064 0.000 2.828 65 T HA 0.189 4.539 4.350 -0.000 0.000 0.290 65 T C 0.514 175.147 174.700 -0.112 0.000 1.019 65 T CA -0.261 61.799 62.100 -0.067 0.000 1.031 65 T CB 0.981 69.815 68.868 -0.057 0.000 1.001 65 T HN 0.654 nan 8.240 nan 0.000 0.531 66 D N -0.161 120.180 120.400 -0.098 0.000 2.178 66 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 66 D C 1.847 178.074 176.300 -0.120 0.000 0.980 66 D CA 1.218 55.142 54.000 -0.127 0.000 0.842 66 D CB -0.209 40.544 40.800 -0.078 0.000 0.948 66 D HN 0.902 nan 8.370 nan 0.000 0.472 67 E N -0.061 120.088 120.200 -0.084 0.000 2.072 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 67 E C 1.941 178.514 176.600 -0.044 0.000 0.985 67 E CA 0.751 57.114 56.400 -0.062 0.000 0.801 67 E CB -0.039 29.625 29.700 -0.061 0.000 0.750 67 E HN 0.050 nan 8.360 nan 0.000 0.452 68 M N 0.961 120.524 119.600 -0.062 0.000 2.175 68 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 68 M C 2.026 178.297 176.300 -0.048 0.000 1.063 68 M CA 1.866 57.154 55.300 -0.020 0.000 1.119 68 M CB -0.334 32.239 32.600 -0.045 0.000 1.377 68 M HN 0.189 nan 8.290 nan 0.000 0.415 69 A N -0.375 122.307 122.820 -0.231 0.000 1.902 69 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 69 A C 2.166 179.618 177.584 -0.220 0.000 1.181 69 A CA 2.021 53.742 52.037 -0.526 0.000 0.623 69 A CB -1.044 17.303 19.000 -1.088 0.000 0.818 69 A HN 0.708 nan 8.150 nan 0.000 0.443 70 E N -1.236 118.898 120.200 -0.110 0.000 2.110 70 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 70 E C 1.879 178.546 176.600 0.111 0.000 0.988 70 E CA 1.484 57.885 56.400 0.001 0.000 0.804 70 E CB -0.244 29.442 29.700 -0.024 0.000 0.745 70 E HN 0.786 nan 8.360 nan 0.000 0.458 71 H N 0.334 119.414 119.070 0.017 0.000 2.357 71 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 71 H C 1.996 177.394 175.328 0.117 0.000 1.082 71 H CA 1.677 57.761 56.048 0.059 0.000 1.342 71 H CB -0.111 29.664 29.762 0.022 0.000 1.389 71 H HN 0.147 nan 8.280 nan 0.000 0.511 72 L N -0.772 120.497 121.223 0.075 0.000 2.056 72 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 72 L C 2.642 179.646 176.870 0.222 0.000 1.078 72 L CA 1.168 56.074 54.840 0.111 0.000 0.749 72 L CB -0.413 41.772 42.059 0.210 0.000 0.901 72 L HN 0.361 nan 8.230 nan 0.000 0.433 73 M N -0.502 119.279 119.600 0.302 0.000 2.117 73 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 73 M C 2.317 178.834 176.300 0.361 0.000 1.065 73 M CA 1.863 57.382 55.300 0.366 0.000 1.114 73 M CB -0.389 32.415 32.600 0.341 0.000 1.361 73 M HN 0.287 nan 8.290 nan 0.000 0.408 74 T N 1.146 115.915 114.554 0.358 0.000 2.708 74 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 74 T C 1.698 176.527 174.700 0.215 0.000 1.037 74 T CA 1.024 63.353 62.100 0.381 0.000 1.146 74 T CB -0.258 68.782 68.868 0.286 0.000 0.865 74 T HN 0.143 nan 8.240 nan 0.000 0.435 75 L N 1.263 122.529 121.223 0.072 0.000 2.012 75 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 75 L C 2.829 179.764 176.870 0.108 0.000 1.073 75 L CA 1.752 56.607 54.840 0.025 0.000 0.748 75 L CB -1.601 40.402 42.059 -0.095 0.000 0.891 75 L HN 0.271 nan 8.230 nan 0.000 0.431 76 A N -1.693 121.239 122.820 0.188 0.000 1.858 76 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 76 A C 2.342 180.070 177.584 0.240 0.000 1.190 76 A CA 1.837 54.017 52.037 0.238 0.000 0.617 76 A CB -1.120 18.121 19.000 0.401 0.000 0.827 76 A HN 0.488 nan 8.150 nan 0.000 0.443 77 Y N 1.061 121.425 120.300 0.107 0.000 2.181 77 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 77 Y C 1.716 177.561 175.900 -0.092 0.000 1.146 77 Y CA 2.133 60.173 58.100 -0.099 0.000 1.164 77 Y CB -0.110 37.917 38.460 -0.722 0.000 0.982 77 Y HN 0.351 nan 8.280 nan 0.000 0.515 78 D N -0.319 120.155 120.400 0.123 0.000 2.264 78 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 78 D C 0.877 177.160 176.300 -0.029 0.000 0.966 78 D CA 0.984 55.019 54.000 0.059 0.000 0.864 78 D CB -0.319 40.552 40.800 0.118 0.000 0.933 78 D HN 0.471 nan 8.370 nan 0.000 0.499 79 N N -0.238 118.451 118.700 -0.018 0.000 2.276 79 N HA 0.109 4.849 4.740 -0.000 0.000 0.212 79 N C 1.024 176.468 175.510 -0.111 0.000 1.127 79 N CA 0.446 53.458 53.050 -0.063 0.000 0.834 79 N CB 1.302 39.779 38.487 -0.017 0.000 1.014 79 N HN 0.168 nan 8.380 nan 0.000 0.491 80 G N 1.080 109.820 108.800 -0.100 0.000 2.176 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 80 G C 0.182 175.239 174.900 0.262 0.000 0.979 80 G CA -0.344 44.763 45.100 0.011 0.000 0.641 80 G HN 0.330 nan 8.290 nan 0.000 0.530 81 I N 1.854 122.516 120.570 0.153 0.000 2.471 81 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 81 I C 1.180 177.305 176.117 0.014 0.000 1.079 81 I CA 0.270 61.607 61.300 0.063 0.000 1.398 81 I CB 0.825 38.802 38.000 -0.037 0.000 1.403 81 I HN 0.339 nan 8.210 nan 0.000 0.530 82 N N 6.340 125.041 118.700 0.001 0.000 2.171 82 N HA 0.068 4.808 4.740 -0.000 0.000 0.212 82 N C -0.461 175.046 175.510 -0.006 0.000 1.184 82 N CA -0.260 52.854 53.050 0.107 0.000 0.888 82 N CB 0.414 38.989 38.487 0.147 0.000 1.038 82 N HN 0.398 nan 8.380 nan 0.000 0.517 83 L N 0.920 121.920 121.223 -0.372 0.000 2.287 83 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 83 L C -1.694 174.719 176.870 -0.761 0.000 1.022 83 L CA -0.635 54.005 54.840 -0.332 0.000 0.814 83 L CB 0.465 42.410 42.059 -0.190 0.000 1.217 83 L HN -0.040 nan 8.230 nan 0.000 0.420 84 F N 3.166 123.178 119.950 0.103 0.000 2.518 84 F HA 0.423 4.950 4.527 -0.000 0.000 0.323 84 F C -0.290 175.557 175.800 0.078 0.000 1.129 84 F CA -0.797 57.251 58.000 0.082 0.000 0.920 84 F CB 1.828 40.888 39.000 0.100 0.000 1.160 84 F HN 0.430 nan 8.300 nan 0.000 0.440 85 D N 1.445 121.948 120.400 0.171 0.000 2.362 85 D HA 0.616 5.256 4.640 -0.000 0.000 0.247 85 D C -0.537 175.857 176.300 0.157 0.000 1.050 85 D CA 0.039 54.124 54.000 0.141 0.000 0.839 85 D CB 1.938 42.786 40.800 0.079 0.000 1.283 85 D HN 0.564 nan 8.370 nan 0.000 0.477 86 T N 1.148 115.782 114.554 0.133 0.000 2.654 86 T HA 0.869 5.219 4.350 -0.000 0.000 0.289 86 T C -1.840 172.748 174.700 -0.186 0.000 1.062 86 T CA -0.157 62.017 62.100 0.123 0.000 1.041 86 T CB 0.958 69.894 68.868 0.114 0.000 1.417 86 T HN 0.632 nan 8.240 nan 0.000 0.510 87 A N 0.224 122.763 122.820 -0.469 0.000 2.605 87 A HA 0.574 4.894 4.320 -0.000 0.000 0.294 87 A C 0.558 177.962 177.584 -0.299 0.000 1.062 87 A CA 0.228 51.922 52.037 -0.573 0.000 0.682 87 A CB 0.843 19.098 19.000 -1.241 0.000 1.278 87 A HN 0.948 nan 8.150 nan 0.000 0.410 88 E N 0.880 121.030 120.200 -0.084 0.000 2.153 88 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 88 E C 1.175 177.836 176.600 0.102 0.000 0.988 88 E CA 1.630 58.058 56.400 0.047 0.000 0.811 88 E CB -0.114 29.652 29.700 0.110 0.000 0.746 88 E HN 0.513 nan 8.360 nan 0.000 0.466 89 V N 0.645 120.622 119.914 0.105 0.000 3.041 89 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 89 V C -0.034 176.251 176.094 0.318 0.000 1.105 89 V CA 0.363 62.797 62.300 0.225 0.000 1.125 89 V CB -0.560 31.458 31.823 0.325 0.000 0.730 89 V HN 0.194 nan 8.190 nan 0.000 0.479 90 Y N 0.750 121.177 120.300 0.211 0.000 2.605 90 Y HA 0.441 4.991 4.550 -0.000 0.000 0.336 90 Y C 1.165 177.198 175.900 0.222 0.000 1.111 90 Y CA -0.598 57.656 58.100 0.257 0.000 1.422 90 Y CB -0.701 37.920 38.460 0.268 0.000 1.193 90 Y HN 0.337 nan 8.280 nan 0.000 0.526 91 A N 3.184 126.231 122.820 0.378 0.000 2.832 91 A HA -0.016 4.304 4.320 -0.000 0.000 0.280 91 A C 1.298 179.004 177.584 0.204 0.000 1.464 91 A CA 1.125 53.316 52.037 0.257 0.000 0.804 91 A CB -1.970 17.177 19.000 0.244 0.000 1.020 91 A HN 2.166 nan 8.150 nan 0.000 0.563 92 A N -2.156 120.784 122.820 0.199 0.000 2.791 92 A HA 0.363 4.683 4.320 -0.000 0.000 0.292 92 A C 1.610 179.281 177.584 0.146 0.000 1.487 92 A CA 1.542 53.672 52.037 0.155 0.000 0.760 92 A CB -2.002 17.070 19.000 0.121 0.000 1.031 92 A HN 3.130 nan 8.150 nan 0.000 0.503 93 G N -1.724 107.176 108.800 0.166 0.000 2.217 93 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 93 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 93 G C 0.824 175.814 174.900 0.149 0.000 0.990 93 G CA 1.181 46.366 45.100 0.142 0.000 0.627 93 G HN 0.994 nan 8.290 nan 0.000 0.522 94 K N 0.482 120.982 120.400 0.166 0.000 2.217 94 K HA 0.339 4.659 4.320 -0.000 0.000 0.202 94 K C 2.901 179.628 176.600 0.212 0.000 1.051 94 K CA 1.092 57.477 56.287 0.162 0.000 0.952 94 K CB -0.161 32.427 32.500 0.147 0.000 0.736 94 K HN 0.515 nan 8.250 nan 0.000 0.453 95 A N 1.646 124.629 122.820 0.272 0.000 1.902 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 95 A C 1.842 179.595 177.584 0.282 0.000 1.181 95 A CA 1.430 53.678 52.037 0.351 0.000 0.623 95 A CB -0.295 18.956 19.000 0.419 0.000 0.818 95 A HN 0.271 nan 8.150 nan 0.000 0.443 96 E N -0.442 119.880 120.200 0.203 0.000 2.106 96 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 96 E C 1.964 178.647 176.600 0.138 0.000 0.984 96 E CA 1.195 57.684 56.400 0.149 0.000 0.806 96 E CB -0.223 29.541 29.700 0.107 0.000 0.750 96 E HN 0.392 nan 8.360 nan 0.000 0.458 97 V N 0.701 120.695 119.914 0.132 0.000 2.295 97 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 97 V C 2.284 178.443 176.094 0.108 0.000 1.049 97 V CA 1.301 63.662 62.300 0.101 0.000 1.024 97 V CB -0.310 31.565 31.823 0.087 0.000 0.648 97 V HN 0.141 nan 8.190 nan 0.000 0.447 98 V N -0.325 119.682 119.914 0.156 0.000 2.295 98 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 98 V C 2.381 178.599 176.094 0.207 0.000 1.049 98 V CA 2.058 64.451 62.300 0.155 0.000 1.024 98 V CB -0.576 31.357 31.823 0.184 0.000 0.648 98 V HN 0.511 nan 8.190 nan 0.000 0.447 99 L N 1.380 122.794 121.223 0.318 0.000 2.012 99 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 99 L C 2.305 179.253 176.870 0.130 0.000 1.073 99 L CA 2.560 57.572 54.840 0.286 0.000 0.748 99 L CB -1.307 40.876 42.059 0.207 0.000 0.891 99 L HN 0.280 nan 8.230 nan 0.000 0.431 100 G N -1.197 107.658 108.800 0.091 0.000 2.421 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G C 1.427 176.326 174.900 -0.003 0.000 1.143 100 G CA 0.605 45.726 45.100 0.035 0.000 0.784 100 G HN 0.432 nan 8.290 nan 0.000 0.541 101 N N 0.569 119.274 118.700 0.008 0.000 2.244 101 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 101 N C 2.163 177.627 175.510 -0.078 0.000 1.016 101 N CA 0.542 53.575 53.050 -0.029 0.000 0.866 101 N CB -0.091 38.388 38.487 -0.014 0.000 0.980 101 N HN 0.358 nan 8.380 nan 0.000 0.430 102 I N 0.564 121.094 120.570 -0.065 0.000 2.233 102 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 102 I C 1.972 177.899 176.117 -0.318 0.000 1.093 102 I CA 0.732 61.941 61.300 -0.152 0.000 1.380 102 I CB -0.129 37.840 38.000 -0.052 0.000 1.067 102 I HN 0.006 nan 8.210 nan 0.000 0.413 103 I N 0.749 121.192 120.570 -0.211 0.000 2.163 103 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 103 I C 2.647 178.598 176.117 -0.276 0.000 1.085 103 I CA 1.496 62.653 61.300 -0.237 0.000 1.347 103 I CB -0.367 37.616 38.000 -0.028 0.000 1.044 103 I HN 0.188 nan 8.210 nan 0.000 0.408 104 K N 1.257 121.549 120.400 -0.179 0.000 2.057 104 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 104 K C 2.248 178.726 176.600 -0.203 0.000 1.049 104 K CA 1.602 57.797 56.287 -0.154 0.000 0.931 104 K CB -0.033 32.410 32.500 -0.096 0.000 0.714 104 K HN 0.147 nan 8.250 nan 0.000 0.440 105 K N 0.430 120.689 120.400 -0.234 0.000 2.062 105 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 105 K C 1.592 177.987 176.600 -0.341 0.000 1.051 105 K CA 1.130 57.276 56.287 -0.235 0.000 0.941 105 K CB 0.178 32.558 32.500 -0.200 0.000 0.719 105 K HN -0.067 nan 8.250 nan 0.000 0.440 106 K N -0.295 119.754 120.400 -0.585 0.000 2.365 106 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 106 K C 1.221 177.396 176.600 -0.708 0.000 1.045 106 K CA 1.000 56.769 56.287 -0.863 0.000 0.962 106 K CB -0.198 31.132 32.500 -1.950 0.000 0.759 106 K HN 0.513 nan 8.250 nan 0.000 0.469 107 G N 1.292 109.807 108.800 -0.475 0.000 2.166 107 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 107 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 107 G C -0.185 174.648 174.900 -0.112 0.000 0.986 107 G CA 0.104 45.064 45.100 -0.234 0.000 0.683 107 G HN 0.141 nan 8.290 nan 0.000 0.527 108 W N 0.953 122.170 121.300 -0.139 0.000 2.231 108 W HA 0.342 5.002 4.660 -0.000 0.000 0.341 108 W C 1.161 177.658 176.519 -0.036 0.000 1.298 108 W CA -0.725 56.532 57.345 -0.147 0.000 1.266 108 W CB 0.162 29.395 29.460 -0.379 0.000 1.172 108 W HN 0.157 nan 8.180 nan 0.000 0.568 109 R N 2.277 122.940 120.500 0.270 0.000 2.484 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.293 109 R C 1.561 177.977 176.300 0.194 0.000 1.023 109 R CA -0.250 55.964 56.100 0.190 0.000 1.037 109 R CB 0.386 30.791 30.300 0.175 0.000 0.951 109 R HN 0.283 nan 8.270 nan 0.000 0.418 110 R N 2.364 122.949 120.500 0.142 0.000 2.105 110 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 110 R C 1.623 178.026 176.300 0.173 0.000 1.135 110 R CA 2.302 58.479 56.100 0.129 0.000 0.967 110 R CB -0.264 30.071 30.300 0.058 0.000 0.861 110 R HN 0.709 nan 8.270 nan 0.000 0.442 111 S N -0.996 114.806 115.700 0.169 0.000 2.603 111 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 111 S C 1.458 176.149 174.600 0.151 0.000 0.972 111 S CA 0.605 58.904 58.200 0.165 0.000 0.935 111 S CB -0.206 63.072 63.200 0.130 0.000 0.769 111 S HN 0.437 nan 8.310 nan 0.000 0.536 112 S N 0.163 115.973 115.700 0.182 0.000 2.540 112 S HA 0.431 4.901 4.470 -0.000 0.000 0.218 112 S C 0.192 174.930 174.600 0.230 0.000 0.977 112 S CA -0.695 57.612 58.200 0.179 0.000 0.918 112 S CB -0.326 63.013 63.200 0.232 0.000 0.806 112 S HN 0.447 nan 8.310 nan 0.000 0.496 113 L N 1.435 122.812 121.223 0.257 0.000 2.342 113 L HA 0.667 5.007 4.340 -0.000 0.000 0.271 113 L C -1.056 175.974 176.870 0.267 0.000 1.008 113 L CA -1.036 53.989 54.840 0.308 0.000 0.818 113 L CB 2.270 44.517 42.059 0.315 0.000 1.296 113 L HN -0.069 nan 8.230 nan 0.000 0.427 114 V N 4.203 124.291 119.914 0.289 0.000 2.305 114 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 114 V C -0.210 176.051 176.094 0.279 0.000 1.020 114 V CA -0.395 62.050 62.300 0.241 0.000 0.811 114 V CB 1.298 33.221 31.823 0.166 0.000 1.031 114 V HN 0.386 nan 8.190 nan 0.000 0.439 115 I N 4.485 125.215 120.570 0.268 0.000 2.353 115 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 115 I C 0.581 176.840 176.117 0.236 0.000 0.992 115 I CA 0.036 61.491 61.300 0.259 0.000 1.268 115 I CB 1.692 39.809 38.000 0.196 0.000 1.387 115 I HN 0.670 nan 8.210 nan 0.000 0.478 116 T N 1.635 116.335 114.554 0.244 0.000 2.893 116 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 116 T C -0.347 174.494 174.700 0.235 0.000 1.028 116 T CA -0.640 61.628 62.100 0.280 0.000 0.995 116 T CB 2.445 71.566 68.868 0.421 0.000 1.051 116 T HN 0.618 nan 8.240 nan 0.000 0.470 117 T N 0.974 115.671 114.554 0.240 0.000 2.883 117 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 117 T C -1.632 173.184 174.700 0.194 0.000 1.117 117 T CA -0.854 61.337 62.100 0.152 0.000 1.006 117 T CB 1.380 70.303 68.868 0.091 0.000 1.191 117 T HN 0.781 nan 8.240 nan 0.000 0.508 118 K N 2.754 123.199 120.400 0.075 0.000 2.324 118 K HA 0.621 4.941 4.320 -0.000 0.000 0.253 118 K C -0.965 175.686 176.600 0.084 0.000 0.932 118 K CA -1.023 55.332 56.287 0.114 0.000 0.799 118 K CB 1.735 34.248 32.500 0.022 0.000 1.154 118 K HN 0.353 nan 8.250 nan 0.000 0.425 119 I N 3.341 123.986 120.570 0.125 0.000 2.404 119 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 119 I C -0.032 176.185 176.117 0.168 0.000 0.992 119 I CA -0.186 61.176 61.300 0.105 0.000 1.149 119 I CB 1.061 39.066 38.000 0.008 0.000 1.315 119 I HN 0.875 nan 8.210 nan 0.000 0.446 120 F N 4.944 124.893 119.950 -0.002 0.000 1.693 120 F HA 0.118 4.645 4.527 -0.000 0.000 0.278 120 F C -0.990 174.644 175.800 -0.276 0.000 1.207 120 F CA -0.093 57.748 58.000 -0.264 0.000 1.296 120 F CB 0.327 38.816 39.000 -0.852 0.000 1.903 120 F HN 0.264 nan 8.300 nan 0.000 0.221 121 W N 2.548 124.025 121.300 0.295 0.000 2.288 121 W HA 0.581 5.241 4.660 -0.000 0.000 0.325 121 W C 0.739 177.310 176.519 0.086 0.000 1.019 121 W CA -0.250 57.174 57.345 0.132 0.000 1.403 121 W CB 0.798 30.372 29.460 0.190 0.000 1.226 121 W HN 0.383 nan 8.180 nan 0.000 0.391 122 G N 1.107 109.983 108.800 0.128 0.000 3.596 122 G HA2 0.448 4.408 3.960 -0.000 0.000 0.274 122 G HA3 0.448 4.408 3.960 -0.000 0.000 0.274 122 G C 0.255 175.218 174.900 0.106 0.000 1.007 122 G CA 0.170 45.382 45.100 0.187 0.000 0.825 122 G HN 0.639 nan 8.290 nan 0.000 0.508 123 G N -0.261 108.578 108.800 0.065 0.000 2.320 123 G HA2 0.218 4.178 3.960 -0.000 0.000 0.297 123 G HA3 0.218 4.178 3.960 -0.000 0.000 0.297 123 G C 0.053 174.973 174.900 0.033 0.000 1.344 123 G CA -0.589 44.541 45.100 0.050 0.000 0.851 123 G HN 0.027 nan 8.290 nan 0.000 0.567 124 K N -0.079 120.340 120.400 0.031 0.000 2.305 124 K HA 0.404 4.724 4.320 -0.000 0.000 0.199 124 K C 1.402 178.006 176.600 0.008 0.000 1.047 124 K CA 0.735 57.038 56.287 0.026 0.000 0.976 124 K CB 0.314 32.830 32.500 0.027 0.000 0.765 124 K HN 0.720 nan 8.250 nan 0.000 0.474 125 A N 1.796 124.614 122.820 -0.004 0.000 2.445 125 A HA -0.032 4.288 4.320 -0.000 0.000 0.242 125 A C 1.140 178.702 177.584 -0.036 0.000 1.075 125 A CA -0.134 51.894 52.037 -0.015 0.000 0.777 125 A CB 0.498 19.490 19.000 -0.013 0.000 1.013 125 A HN 0.206 nan 8.150 nan 0.000 0.493 126 E N 0.896 121.079 120.200 -0.030 0.000 2.130 126 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 126 E C 1.676 178.232 176.600 -0.073 0.000 0.998 126 E CA 2.508 58.884 56.400 -0.040 0.000 0.806 126 E CB -0.279 29.404 29.700 -0.027 0.000 0.738 126 E HN 0.784 nan 8.360 nan 0.000 0.459 127 T N -2.481 112.033 114.554 -0.067 0.000 3.188 127 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 127 T C 0.762 175.386 174.700 -0.126 0.000 1.077 127 T CA 0.082 62.134 62.100 -0.080 0.000 0.967 127 T CB -0.018 68.827 68.868 -0.040 0.000 1.006 127 T HN 0.142 nan 8.240 nan 0.000 0.552 128 E N 1.267 121.354 120.200 -0.189 0.000 2.444 128 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 128 E C 0.572 176.682 176.600 -0.816 0.000 1.041 128 E CA -0.327 55.871 56.400 -0.337 0.000 0.883 128 E CB 0.326 29.948 29.700 -0.132 0.000 1.024 128 E HN 0.678 nan 8.360 nan 0.000 0.470 129 R N -1.238 118.842 120.500 -0.701 0.000 2.774 129 R HA 0.751 5.091 4.340 -0.000 0.000 0.272 129 R C -0.034 175.789 176.300 -0.794 0.000 1.000 129 R CA -0.501 55.112 56.100 -0.812 0.000 0.906 129 R CB 1.502 31.558 30.300 -0.406 0.000 1.227 129 R HN 0.013 nan 8.270 nan 0.000 0.468 130 G N 0.344 108.367 108.800 -1.295 0.000 2.498 130 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.651 130 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.651 130 G C -0.523 174.059 174.900 -0.530 0.000 1.284 130 G CA -0.432 44.014 45.100 -1.089 0.000 0.950 130 G HN 0.497 nan 8.290 nan 0.000 0.511 131 L N 1.416 122.502 121.223 -0.227 0.000 2.984 131 L HA 0.332 4.672 4.340 -0.000 0.000 0.246 131 L C 1.562 178.402 176.870 -0.050 0.000 1.268 131 L CA 0.294 55.108 54.840 -0.044 0.000 1.054 131 L CB -0.091 42.032 42.059 0.107 0.000 1.393 131 L HN 0.748 nan 8.230 nan 0.000 0.532 132 S N -1.073 114.585 115.700 -0.071 0.000 2.600 132 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 132 S C 1.226 175.784 174.600 -0.069 0.000 1.325 132 S CA -0.506 57.656 58.200 -0.064 0.000 1.002 132 S CB 1.576 64.740 63.200 -0.060 0.000 0.921 132 S HN 0.382 nan 8.310 nan 0.000 0.554 133 R N 1.107 121.557 120.500 -0.083 0.000 2.091 133 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 133 R C 2.323 178.572 176.300 -0.086 0.000 1.136 133 R CA 1.833 57.872 56.100 -0.102 0.000 0.959 133 R CB -0.434 29.791 30.300 -0.125 0.000 0.856 133 R HN 0.869 nan 8.270 nan 0.000 0.437 134 K N -0.745 119.617 120.400 -0.063 0.000 2.032 134 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 134 K C 2.060 178.648 176.600 -0.021 0.000 1.048 134 K CA 2.140 58.404 56.287 -0.039 0.000 0.927 134 K CB -0.286 32.200 32.500 -0.023 0.000 0.712 134 K HN 0.273 nan 8.250 nan 0.000 0.441 135 H N 0.193 119.205 119.070 -0.096 0.000 2.436 135 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 135 H C 1.807 177.084 175.328 -0.086 0.000 1.048 135 H CA 1.361 57.347 56.048 -0.102 0.000 1.353 135 H CB 0.041 29.707 29.762 -0.160 0.000 1.414 135 H HN 0.191 nan 8.280 nan 0.000 0.536 136 I N -0.225 120.203 120.570 -0.236 0.000 2.179 136 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 136 I C 2.063 178.062 176.117 -0.197 0.000 1.088 136 I CA 1.278 62.438 61.300 -0.234 0.000 1.357 136 I CB -0.167 37.746 38.000 -0.145 0.000 1.051 136 I HN 0.267 nan 8.210 nan 0.000 0.409 137 I N 0.386 120.880 120.570 -0.128 0.000 2.163 137 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 137 I C 2.427 178.492 176.117 -0.086 0.000 1.081 137 I CA 1.536 62.795 61.300 -0.067 0.000 1.353 137 I CB -0.444 37.546 38.000 -0.016 0.000 1.054 137 I HN 0.236 nan 8.210 nan 0.000 0.407 138 E N 0.836 120.974 120.200 -0.103 0.000 2.077 138 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 138 E C 2.291 178.822 176.600 -0.115 0.000 0.989 138 E CA 1.191 57.548 56.400 -0.072 0.000 0.800 138 E CB -0.325 29.366 29.700 -0.015 0.000 0.746 138 E HN 0.596 nan 8.360 nan 0.000 0.452 139 G N 1.507 110.123 108.800 -0.307 0.000 2.421 139 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 139 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 139 G C 1.548 176.365 174.900 -0.139 0.000 1.171 139 G CA 0.483 45.392 45.100 -0.317 0.000 0.775 139 G HN 0.126 nan 8.290 nan 0.000 0.543 140 L N 0.849 121.994 121.223 -0.130 0.000 2.056 140 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 140 L C 2.645 179.501 176.870 -0.024 0.000 1.078 140 L CA 2.330 57.138 54.840 -0.053 0.000 0.749 140 L CB -0.611 41.420 42.059 -0.045 0.000 0.901 140 L HN 0.260 nan 8.230 nan 0.000 0.433 141 K N -0.724 119.658 120.400 -0.029 0.000 2.063 141 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 141 K C 1.937 178.538 176.600 0.001 0.000 1.048 141 K CA 1.516 57.798 56.287 -0.009 0.000 0.928 141 K CB -0.218 32.277 32.500 -0.009 0.000 0.713 141 K HN 0.444 nan 8.250 nan 0.000 0.442 142 A N 0.266 123.086 122.820 0.000 0.000 1.930 142 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 142 A C 2.154 179.754 177.584 0.027 0.000 1.175 142 A CA 1.779 53.828 52.037 0.019 0.000 0.627 142 A CB -0.459 18.560 19.000 0.031 0.000 0.815 142 A HN 0.337 nan 8.150 nan 0.000 0.443 143 S N -0.126 115.587 115.700 0.022 0.000 2.368 143 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 143 S C 1.813 176.432 174.600 0.032 0.000 1.029 143 S CA 1.301 59.521 58.200 0.034 0.000 0.988 143 S CB -0.414 62.805 63.200 0.032 0.000 0.838 143 S HN 0.518 nan 8.310 nan 0.000 0.462 144 L N 1.065 122.302 121.223 0.023 0.000 2.083 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 144 L C 2.646 179.524 176.870 0.013 0.000 1.083 144 L CA 1.314 56.164 54.840 0.017 0.000 0.752 144 L CB -0.434 41.634 42.059 0.016 0.000 0.899 144 L HN 0.381 nan 8.230 nan 0.000 0.433 145 E N 0.254 120.464 120.200 0.016 0.000 2.047 145 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 145 E C 2.374 178.987 176.600 0.021 0.000 0.987 145 E CA 0.975 57.385 56.400 0.016 0.000 0.799 145 E CB 0.131 29.842 29.700 0.018 0.000 0.752 145 E HN 0.329 nan 8.360 nan 0.000 0.449 146 R N -0.082 120.437 120.500 0.032 0.000 2.096 146 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 146 R C 2.344 178.669 176.300 0.042 0.000 1.127 146 R CA 1.014 57.140 56.100 0.043 0.000 0.968 146 R CB -0.187 30.148 30.300 0.059 0.000 0.861 146 R HN 0.252 nan 8.270 nan 0.000 0.440 147 L N 0.636 121.881 121.223 0.037 0.000 2.552 147 L HA -0.027 4.313 4.340 -0.000 0.000 0.227 147 L C 0.426 177.301 176.870 0.008 0.000 1.146 147 L CA 0.443 55.303 54.840 0.033 0.000 0.858 147 L CB -0.129 41.950 42.059 0.033 0.000 0.969 147 L HN 0.239 nan 8.230 nan 0.000 0.451 148 Q N 0.016 119.817 119.800 0.001 0.000 2.475 148 Q HA -0.198 4.142 4.340 -0.000 0.000 0.280 148 Q C -0.623 175.355 176.000 -0.036 0.000 1.234 148 Q CA 0.481 56.276 55.803 -0.014 0.000 0.873 148 Q CB -1.595 27.134 28.738 -0.015 0.000 1.256 148 Q HN 0.449 nan 8.270 nan 0.000 0.475 149 L N -0.787 120.408 121.223 -0.048 0.000 2.341 149 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 149 L C 1.465 178.273 176.870 -0.103 0.000 1.009 149 L CA -0.553 54.222 54.840 -0.109 0.000 0.819 149 L CB 1.381 43.355 42.059 -0.141 0.000 1.323 149 L HN 0.091 nan 8.230 nan 0.000 0.425 150 E N 1.078 121.182 120.200 -0.161 0.000 2.299 150 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 150 E C -1.118 175.526 176.600 0.073 0.000 0.998 150 E CA 0.711 57.097 56.400 -0.022 0.000 0.851 150 E CB 0.481 30.224 29.700 0.073 0.000 0.795 150 E HN 0.509 nan 8.360 nan 0.000 0.492 151 Y N -2.827 117.485 120.300 0.020 0.000 2.662 151 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 151 Y C -0.907 175.020 175.900 0.045 0.000 1.185 151 Y CA -1.742 56.369 58.100 0.018 0.000 1.074 151 Y CB 0.590 39.050 38.460 0.000 0.000 1.330 151 Y HN -0.222 nan 8.280 nan 0.000 0.458 152 V N -1.221 118.842 119.914 0.249 0.000 2.834 152 V HA 0.494 4.614 4.120 -0.000 0.000 0.313 152 V C 0.114 176.406 176.094 0.330 0.000 1.060 152 V CA -0.421 62.010 62.300 0.217 0.000 0.989 152 V CB 1.941 33.861 31.823 0.162 0.000 1.041 152 V HN 0.984 nan 8.190 nan 0.000 0.459 153 D N 0.823 121.405 120.400 0.304 0.000 2.137 153 D HA 0.052 4.692 4.640 -0.000 0.000 0.202 153 D C 0.324 176.796 176.300 0.286 0.000 0.970 153 D CA 1.553 55.741 54.000 0.313 0.000 0.837 153 D CB 0.617 41.601 40.800 0.306 0.000 0.981 153 D HN 0.448 nan 8.370 nan 0.000 0.475 154 V N 1.426 121.466 119.914 0.209 0.000 2.638 154 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 154 V C -0.332 175.781 176.094 0.031 0.000 1.052 154 V CA -0.898 61.449 62.300 0.078 0.000 0.885 154 V CB 2.759 34.540 31.823 -0.070 0.000 0.999 154 V HN -0.167 nan 8.190 nan 0.000 0.424 155 V N 5.687 125.588 119.914 -0.022 0.000 2.459 155 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 155 V C -1.170 174.892 176.094 -0.053 0.000 1.029 155 V CA -0.256 62.071 62.300 0.045 0.000 0.874 155 V CB 1.401 33.263 31.823 0.065 0.000 0.985 155 V HN 0.651 nan 8.190 nan 0.000 0.438 156 F N 4.633 124.658 119.950 0.124 0.000 2.480 156 F HA 0.754 5.281 4.527 -0.000 0.000 0.329 156 F C 0.702 176.584 175.800 0.136 0.000 1.091 156 F CA -0.438 57.633 58.000 0.119 0.000 0.972 156 F CB 1.874 40.903 39.000 0.049 0.000 1.150 156 F HN 0.640 nan 8.300 nan 0.000 0.467 157 A N 2.414 125.459 122.820 0.376 0.000 2.347 157 A HA 0.171 4.491 4.320 -0.000 0.000 0.287 157 A C 1.165 178.963 177.584 0.356 0.000 1.199 157 A CA -0.390 51.888 52.037 0.401 0.000 0.851 157 A CB -0.084 19.285 19.000 0.616 0.000 1.118 157 A HN 0.814 nan 8.150 nan 0.000 0.525 158 N N 1.626 120.466 118.700 0.233 0.000 2.364 158 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 158 N C 0.503 175.994 175.510 -0.032 0.000 1.022 158 N CA 1.223 54.308 53.050 0.058 0.000 0.883 158 N CB -0.093 38.372 38.487 -0.036 0.000 0.965 158 N HN 0.890 nan 8.380 nan 0.000 0.438 159 R N -1.831 118.631 120.500 -0.063 0.000 2.728 159 R HA 0.468 4.808 4.340 -0.000 0.000 0.274 159 R C -3.032 173.288 176.300 0.033 0.000 1.030 159 R CA -1.363 54.669 56.100 -0.113 0.000 0.876 159 R CB 0.823 30.769 30.300 -0.589 0.000 1.259 159 R HN -0.194 nan 8.270 nan 0.000 0.468 160 P HA 0.118 nan 4.420 nan 0.000 0.274 160 P C -1.124 176.056 177.300 -0.200 0.000 1.237 160 P CA 0.088 62.859 63.100 -0.548 0.000 0.793 160 P CB 0.737 31.976 31.700 -0.767 0.000 0.977 161 D N 2.136 122.449 120.400 -0.145 0.000 2.389 161 D HA 0.190 4.830 4.640 -0.000 0.000 0.256 161 D C -1.474 174.792 176.300 -0.056 0.000 1.239 161 D CA -2.332 51.695 54.000 0.045 0.000 0.925 161 D CB 0.872 41.769 40.800 0.161 0.000 1.145 161 D HN 0.132 nan 8.370 nan 0.000 0.542 162 P HA -0.058 nan 4.420 nan 0.000 0.228 162 P C 0.356 177.638 177.300 -0.030 0.000 1.151 162 P CA 0.609 63.674 63.100 -0.057 0.000 0.770 162 P CB 0.381 32.055 31.700 -0.043 0.000 0.786 163 N N -0.954 117.738 118.700 -0.013 0.000 2.398 163 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 163 N C -0.269 175.225 175.510 -0.027 0.000 1.122 163 N CA 0.290 53.331 53.050 -0.016 0.000 0.866 163 N CB 0.194 38.674 38.487 -0.011 0.000 0.970 163 N HN 0.074 nan 8.380 nan 0.000 0.462 164 T N 2.037 116.573 114.554 -0.031 0.000 2.841 164 T HA 0.293 4.643 4.350 -0.000 0.000 0.285 164 T C -2.618 172.065 174.700 -0.028 0.000 0.991 164 T CA -1.353 60.727 62.100 -0.033 0.000 0.966 164 T CB 2.202 71.049 68.868 -0.036 0.000 0.962 164 T HN -0.081 nan 8.240 nan 0.000 0.438 165 P HA 0.081 nan 4.420 nan 0.000 0.268 165 P C 0.915 178.219 177.300 0.007 0.000 1.204 165 P CA -0.420 62.675 63.100 -0.009 0.000 0.768 165 P CB 0.600 32.294 31.700 -0.011 0.000 0.842 166 M N 2.931 122.552 119.600 0.036 0.000 2.108 166 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 166 M C 1.959 178.316 176.300 0.094 0.000 1.071 166 M CA 1.871 57.227 55.300 0.092 0.000 1.093 166 M CB -1.103 31.577 32.600 0.134 0.000 1.345 166 M HN 0.553 nan 8.290 nan 0.000 0.403 167 E N -0.503 119.738 120.200 0.067 0.000 2.070 167 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 167 E C 2.004 178.555 176.600 -0.083 0.000 1.004 167 E CA 1.880 58.280 56.400 -0.000 0.000 0.805 167 E CB -0.307 29.342 29.700 -0.084 0.000 0.744 167 E HN 0.755 nan 8.360 nan 0.000 0.451 168 E N -0.662 119.490 120.200 -0.080 0.000 2.051 168 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 168 E C 1.971 178.511 176.600 -0.098 0.000 0.991 168 E CA 1.835 58.174 56.400 -0.102 0.000 0.799 168 E CB 0.004 29.654 29.700 -0.083 0.000 0.748 168 E HN 0.224 nan 8.360 nan 0.000 0.449 169 T N 0.406 114.927 114.554 -0.055 0.000 2.674 169 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 169 T C 1.933 176.508 174.700 -0.207 0.000 1.039 169 T CA 1.450 63.505 62.100 -0.074 0.000 1.150 169 T CB -0.217 68.691 68.868 0.066 0.000 0.864 169 T HN 0.034 nan 8.240 nan 0.000 0.427 170 V N 1.308 121.153 119.914 -0.115 0.000 2.407 170 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 170 V C 2.599 178.578 176.094 -0.191 0.000 1.055 170 V CA 1.534 63.735 62.300 -0.166 0.000 1.049 170 V CB -0.590 31.314 31.823 0.134 0.000 0.662 170 V HN 0.362 nan 8.190 nan 0.000 0.455 171 R N -0.028 120.386 120.500 -0.143 0.000 2.092 171 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 171 R C 2.407 178.622 176.300 -0.142 0.000 1.119 171 R CA 1.410 57.427 56.100 -0.139 0.000 0.970 171 R CB -0.471 29.727 30.300 -0.170 0.000 0.864 171 R HN 0.542 nan 8.270 nan 0.000 0.440 172 A N 0.618 123.330 122.820 -0.179 0.000 1.930 172 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 172 A C 2.068 179.534 177.584 -0.196 0.000 1.175 172 A CA 1.013 52.959 52.037 -0.152 0.000 0.627 172 A CB -0.175 18.730 19.000 -0.159 0.000 0.815 172 A HN 0.093 nan 8.150 nan 0.000 0.443 173 M N -0.462 118.888 119.600 -0.417 0.000 2.132 173 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 173 M C 2.150 178.217 176.300 -0.389 0.000 1.065 173 M CA 1.872 56.799 55.300 -0.622 0.000 1.122 173 M CB -1.886 29.744 32.600 -1.617 0.000 1.365 173 M HN 0.397 nan 8.290 nan 0.000 0.411 174 T N -1.025 113.356 114.554 -0.288 0.000 2.788 174 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 174 T C 1.723 176.386 174.700 -0.061 0.000 1.044 174 T CA 1.711 63.745 62.100 -0.109 0.000 1.139 174 T CB -0.410 68.434 68.868 -0.041 0.000 0.867 174 T HN 0.452 nan 8.240 nan 0.000 0.454 175 H N 1.387 120.370 119.070 -0.144 0.000 2.326 175 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 175 H C 2.185 177.452 175.328 -0.102 0.000 1.081 175 H CA 1.842 57.823 56.048 -0.111 0.000 1.334 175 H CB -0.433 29.261 29.762 -0.114 0.000 1.385 175 H HN 0.222 nan 8.280 nan 0.000 0.504 176 V N -1.107 118.712 119.914 -0.159 0.000 2.626 176 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 176 V C 2.279 178.267 176.094 -0.177 0.000 1.067 176 V CA 1.777 63.961 62.300 -0.193 0.000 1.081 176 V CB -0.743 31.023 31.823 -0.095 0.000 0.686 176 V HN 0.431 nan 8.190 nan 0.000 0.468 177 I N 0.992 121.472 120.570 -0.149 0.000 2.233 177 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 177 I C 2.504 178.524 176.117 -0.162 0.000 1.093 177 I CA 1.512 62.732 61.300 -0.134 0.000 1.380 177 I CB -0.566 37.380 38.000 -0.090 0.000 1.067 177 I HN 0.293 nan 8.210 nan 0.000 0.413 178 N N 0.613 119.215 118.700 -0.163 0.000 2.364 178 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 178 N C 1.537 176.932 175.510 -0.192 0.000 1.022 178 N CA 0.939 53.896 53.050 -0.155 0.000 0.883 178 N CB -0.162 38.256 38.487 -0.116 0.000 0.965 178 N HN 0.420 nan 8.380 nan 0.000 0.438 179 Q N -0.449 119.189 119.800 -0.269 0.000 2.403 179 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 179 Q C 0.833 176.746 176.000 -0.145 0.000 0.932 179 Q CA 0.195 55.856 55.803 -0.237 0.000 0.945 179 Q CB 0.239 28.782 28.738 -0.326 0.000 1.045 179 Q HN 0.425 nan 8.270 nan 0.000 0.511 180 G N 0.980 109.693 108.800 -0.145 0.000 2.143 180 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 180 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 180 G C 0.781 175.658 174.900 -0.038 0.000 0.991 180 G CA 0.735 45.760 45.100 -0.125 0.000 0.689 180 G HN 0.364 nan 8.290 nan 0.000 0.522 181 M N -0.174 119.405 119.600 -0.035 0.000 2.514 181 M HA 0.465 4.945 4.480 -0.000 0.000 0.258 181 M C 1.127 177.485 176.300 0.096 0.000 1.119 181 M CA 1.508 56.834 55.300 0.044 0.000 1.111 181 M CB 0.413 33.006 32.600 -0.011 0.000 1.390 181 M HN 0.799 nan 8.290 nan 0.000 0.475 182 A N -0.698 122.132 122.820 0.017 0.000 2.574 182 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 182 A C 0.109 177.629 177.584 -0.107 0.000 1.062 182 A CA -0.725 51.331 52.037 0.031 0.000 0.686 182 A CB 1.139 20.160 19.000 0.036 0.000 1.285 182 A HN 0.031 nan 8.150 nan 0.000 0.403 183 M N -0.135 119.390 119.600 -0.126 0.000 2.287 183 M HA 0.189 4.669 4.480 -0.000 0.000 0.266 183 M C -0.363 175.538 176.300 -0.664 0.000 1.079 183 M CA 1.690 56.733 55.300 -0.429 0.000 1.146 183 M CB -0.984 31.379 32.600 -0.395 0.000 1.374 183 M HN 0.696 nan 8.290 nan 0.000 0.435 184 Y N -1.512 118.792 120.300 0.006 0.000 2.689 184 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 184 Y C -0.708 175.221 175.900 0.048 0.000 1.190 184 Y CA -1.964 56.145 58.100 0.014 0.000 1.063 184 Y CB 0.793 39.214 38.460 -0.065 0.000 1.294 184 Y HN 0.235 nan 8.280 nan 0.000 0.466 185 W N 0.231 121.507 121.300 -0.041 0.000 2.950 185 W HA 0.901 5.561 4.660 -0.000 0.000 0.340 185 W C -1.195 175.104 176.519 -0.366 0.000 1.139 185 W CA -1.445 55.766 57.345 -0.223 0.000 1.188 185 W CB 1.584 30.956 29.460 -0.147 0.000 1.426 185 W HN 0.803 nan 8.180 nan 0.000 0.531 186 G N 0.836 109.314 108.800 -0.538 0.000 2.725 186 G HA2 0.627 4.587 3.960 -0.000 0.000 0.288 186 G HA3 0.627 4.587 3.960 -0.000 0.000 0.288 186 G C -1.118 173.592 174.900 -0.318 0.000 1.399 186 G CA -0.701 43.962 45.100 -0.729 0.000 0.859 186 G HN 0.686 nan 8.290 nan 0.000 0.479 187 T N -2.385 111.955 114.554 -0.357 0.000 2.952 187 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 187 T C -0.258 174.386 174.700 -0.093 0.000 1.024 187 T CA -0.775 60.967 62.100 -0.597 0.000 1.029 187 T CB 1.852 69.861 68.868 -1.431 0.000 1.094 187 T HN 1.013 nan 8.240 nan 0.000 0.515 188 S N 0.198 115.849 115.700 -0.082 0.000 2.614 188 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 188 S C -0.218 174.583 174.600 0.336 0.000 1.161 188 S CA -0.794 57.493 58.200 0.145 0.000 0.969 188 S CB 0.365 63.613 63.200 0.079 0.000 1.059 188 S HN 0.915 nan 8.310 nan 0.000 0.482 189 R N 0.909 121.617 120.500 0.346 0.000 3.776 189 R HA -0.148 4.192 4.340 -0.000 0.000 0.312 189 R C -1.217 175.327 176.300 0.406 0.000 1.181 189 R CA 1.029 57.336 56.100 0.346 0.000 0.836 189 R CB -1.906 28.573 30.300 0.298 0.000 1.324 189 R HN 0.521 nan 8.270 nan 0.000 0.501 190 W N 1.275 122.623 121.300 0.081 0.000 2.359 190 W HA 0.404 5.064 4.660 -0.000 0.000 0.344 190 W C 1.164 177.711 176.519 0.047 0.000 1.170 190 W CA -0.549 56.835 57.345 0.066 0.000 1.296 190 W CB 0.645 30.155 29.460 0.084 0.000 1.197 190 W HN 0.091 nan 8.180 nan 0.000 0.618 191 S N -0.068 115.782 115.700 0.250 0.000 2.632 191 S HA 0.184 4.654 4.470 -0.000 0.000 0.267 191 S C 1.181 175.885 174.600 0.174 0.000 1.276 191 S CA -0.005 58.286 58.200 0.151 0.000 0.998 191 S CB 1.200 64.450 63.200 0.084 0.000 0.953 191 S HN 0.477 nan 8.310 nan 0.000 0.547 192 S N 1.679 117.446 115.700 0.111 0.000 2.399 192 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 192 S C 1.803 176.470 174.600 0.111 0.000 1.022 192 S CA 1.182 59.439 58.200 0.095 0.000 0.983 192 S CB -0.813 62.417 63.200 0.051 0.000 0.803 192 S HN 0.759 nan 8.310 nan 0.000 0.480 193 M N 1.485 121.145 119.600 0.101 0.000 2.117 193 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 193 M C 2.092 178.474 176.300 0.138 0.000 1.065 193 M CA 1.833 57.191 55.300 0.096 0.000 1.114 193 M CB -0.246 32.393 32.600 0.065 0.000 1.361 193 M HN 0.352 nan 8.290 nan 0.000 0.408 194 E N 0.232 120.531 120.200 0.165 0.000 2.106 194 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 194 E C 1.880 178.770 176.600 0.483 0.000 0.984 194 E CA 1.463 57.998 56.400 0.225 0.000 0.806 194 E CB -0.170 29.571 29.700 0.068 0.000 0.750 194 E HN 0.583 nan 8.360 nan 0.000 0.458 195 I N 0.433 121.273 120.570 0.449 0.000 2.252 195 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 195 I C 2.453 178.713 176.117 0.239 0.000 1.102 195 I CA 0.774 62.268 61.300 0.323 0.000 1.385 195 I CB -0.069 38.009 38.000 0.129 0.000 1.064 195 I HN 0.181 nan 8.210 nan 0.000 0.414 196 M N 0.782 120.501 119.600 0.199 0.000 2.175 196 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 196 M C 2.148 178.607 176.300 0.265 0.000 1.063 196 M CA 1.769 57.192 55.300 0.205 0.000 1.119 196 M CB -0.455 32.225 32.600 0.134 0.000 1.377 196 M HN 0.152 nan 8.290 nan 0.000 0.415 197 E N -0.458 119.881 120.200 0.231 0.000 2.077 197 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 197 E C 1.863 178.616 176.600 0.256 0.000 0.989 197 E CA 1.326 57.849 56.400 0.205 0.000 0.800 197 E CB -0.180 29.620 29.700 0.166 0.000 0.746 197 E HN 0.598 nan 8.360 nan 0.000 0.452 198 A N 0.625 123.667 122.820 0.370 0.000 1.883 198 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 198 A C 2.093 179.865 177.584 0.314 0.000 1.186 198 A CA 1.695 53.993 52.037 0.434 0.000 0.624 198 A CB -1.092 18.263 19.000 0.591 0.000 0.822 198 A HN 0.629 nan 8.150 nan 0.000 0.444 199 Y N 0.764 121.153 120.300 0.149 0.000 2.181 199 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 199 Y C 2.796 178.747 175.900 0.086 0.000 1.146 199 Y CA 1.829 59.978 58.100 0.081 0.000 1.164 199 Y CB -0.557 37.912 38.460 0.016 0.000 0.982 199 Y HN 0.306 nan 8.280 nan 0.000 0.515 200 S N -0.780 114.853 115.700 -0.112 0.000 2.368 200 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 200 S C 2.053 176.565 174.600 -0.146 0.000 1.029 200 S CA 1.489 59.574 58.200 -0.191 0.000 0.988 200 S CB -0.865 62.353 63.200 0.031 0.000 0.838 200 S HN 0.327 nan 8.310 nan 0.000 0.462 201 V N 2.082 122.002 119.914 0.012 0.000 2.407 201 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 201 V C 2.875 179.048 176.094 0.132 0.000 1.055 201 V CA 1.678 64.043 62.300 0.109 0.000 1.049 201 V CB -1.273 30.693 31.823 0.239 0.000 0.662 201 V HN 0.624 nan 8.190 nan 0.000 0.455 202 A N -0.152 122.716 122.820 0.080 0.000 1.877 202 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 202 A C 2.324 179.886 177.584 -0.036 0.000 1.186 202 A CA 1.413 53.500 52.037 0.083 0.000 0.620 202 A CB -0.421 18.642 19.000 0.105 0.000 0.822 202 A HN 0.390 nan 8.150 nan 0.000 0.443 203 R N -0.542 119.829 120.500 -0.214 0.000 2.075 203 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 203 R C 2.260 178.453 176.300 -0.178 0.000 1.126 203 R CA 1.653 57.623 56.100 -0.217 0.000 0.963 203 R CB -0.999 29.097 30.300 -0.341 0.000 0.858 203 R HN 0.711 nan 8.270 nan 0.000 0.435 204 Q N 0.173 119.824 119.800 -0.247 0.000 2.061 204 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 204 Q C 1.202 176.924 176.000 -0.465 0.000 0.984 204 Q CA 1.791 57.348 55.803 -0.409 0.000 0.846 204 Q CB -0.245 28.131 28.738 -0.602 0.000 0.902 204 Q HN 0.396 nan 8.270 nan 0.000 0.421 205 F N -0.588 119.343 119.950 -0.032 0.000 2.695 205 F HA 0.286 4.813 4.527 -0.000 0.000 0.303 205 F C 0.453 176.243 175.800 -0.018 0.000 1.091 205 F CA -0.040 57.947 58.000 -0.020 0.000 1.300 205 F CB 0.220 39.212 39.000 -0.014 0.000 1.071 205 F HN 0.076 nan 8.300 nan 0.000 0.578 206 N N 1.526 120.282 118.700 0.093 0.000 2.783 206 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 206 N C -0.782 174.778 175.510 0.083 0.000 1.089 206 N CA 0.394 53.481 53.050 0.061 0.000 0.690 206 N CB -1.361 37.157 38.487 0.050 0.000 0.991 206 N HN 0.302 nan 8.380 nan 0.000 0.552 207 L N -0.425 120.863 121.223 0.108 0.000 2.687 207 L HA 0.605 4.945 4.340 -0.000 0.000 0.252 207 L C 1.024 177.968 176.870 0.124 0.000 1.115 207 L CA -1.194 53.712 54.840 0.110 0.000 0.893 207 L CB 0.462 42.599 42.059 0.131 0.000 1.670 207 L HN -0.003 nan 8.230 nan 0.000 0.531 208 I N 1.160 121.836 120.570 0.178 0.000 2.321 208 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 208 I C -2.263 174.098 176.117 0.406 0.000 0.998 208 I CA -1.775 59.671 61.300 0.244 0.000 1.227 208 I CB 1.421 39.565 38.000 0.240 0.000 1.368 208 I HN 0.189 nan 8.210 nan 0.000 0.466 209 P HA 0.227 nan 4.420 nan 0.000 0.274 209 P C -2.490 174.683 177.300 -0.210 0.000 1.237 209 P CA -1.333 61.858 63.100 0.152 0.000 0.793 209 P CB -0.022 31.790 31.700 0.186 0.000 0.977 210 P HA 0.165 nan 4.420 nan 0.000 0.274 210 P C 0.192 177.112 177.300 -0.633 0.000 1.237 210 P CA 0.000 62.253 63.100 -1.412 0.000 0.793 210 P CB 0.755 31.378 31.700 -1.795 0.000 0.977 211 I N -2.331 117.920 120.570 -0.532 0.000 4.154 211 I HA 0.412 4.582 4.170 -0.000 0.000 0.334 211 I C 0.192 176.150 176.117 -0.264 0.000 1.371 211 I CA -0.240 60.867 61.300 -0.322 0.000 1.110 211 I CB 0.364 38.199 38.000 -0.275 0.000 1.085 211 I HN 0.173 nan 8.210 nan 0.000 0.398 212 C N 1.249 120.377 119.300 -0.287 0.000 3.241 212 C HA 0.640 5.100 4.460 -0.000 0.000 0.348 212 C C -1.475 173.493 174.990 -0.037 0.000 1.180 212 C CA -0.339 58.612 59.018 -0.111 0.000 1.273 212 C CB 1.724 29.462 27.740 -0.003 0.000 1.620 212 C HN 0.513 nan 8.230 nan 0.000 0.510 213 E N 2.902 123.113 120.200 0.017 0.000 2.176 213 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 213 E C -1.045 175.606 176.600 0.086 0.000 0.893 213 E CA 0.049 56.466 56.400 0.029 0.000 0.761 213 E CB 1.365 31.045 29.700 -0.033 0.000 1.133 213 E HN 0.685 nan 8.360 nan 0.000 0.409 214 Q N 2.918 122.774 119.800 0.093 0.000 2.421 214 Q HA 0.597 4.937 4.340 -0.000 0.000 0.242 214 Q C -1.225 174.954 176.000 0.298 0.000 1.024 214 Q CA -0.611 55.241 55.803 0.082 0.000 0.891 214 Q CB 1.176 29.766 28.738 -0.246 0.000 1.222 214 Q HN 0.637 nan 8.270 nan 0.000 0.483 215 A N 3.345 126.221 122.820 0.093 0.000 2.340 215 A HA 0.337 4.657 4.320 -0.000 0.000 0.331 215 A C -0.586 176.502 177.584 -0.827 0.000 1.140 215 A CA -0.687 51.254 52.037 -0.160 0.000 0.801 215 A CB 1.136 20.049 19.000 -0.145 0.000 1.234 215 A HN 0.764 nan 8.150 nan 0.000 0.469 216 E N 0.667 120.051 120.200 -1.359 0.000 2.376 216 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 216 E C -1.715 174.538 176.600 -0.578 0.000 1.009 216 E CA 0.306 55.701 56.400 -1.676 0.000 0.902 216 E CB 0.344 29.091 29.700 -1.588 0.000 0.972 216 E HN 0.529 nan 8.360 nan 0.000 0.439 217 Y N 4.728 124.730 120.300 -0.496 0.000 2.358 217 Y HA 0.292 4.842 4.550 -0.000 0.000 0.324 217 Y C -1.425 174.448 175.900 -0.045 0.000 1.123 217 Y CA -0.558 57.376 58.100 -0.277 0.000 1.067 217 Y CB 0.816 39.164 38.460 -0.185 0.000 1.230 217 Y HN 0.778 nan 8.280 nan 0.000 0.429 218 H N 1.972 120.866 119.070 -0.293 0.000 2.902 218 H HA 0.384 4.940 4.556 -0.000 0.000 0.297 218 H C -0.086 175.038 175.328 -0.339 0.000 1.406 218 H CA -0.988 54.891 56.048 -0.283 0.000 1.134 218 H CB 0.597 30.297 29.762 -0.105 0.000 1.833 218 H HN 0.478 nan 8.280 nan 0.000 0.527 219 M N -0.380 118.964 119.600 -0.426 0.000 2.435 219 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 219 M C 0.102 175.992 176.300 -0.684 0.000 1.065 219 M CA 1.923 56.656 55.300 -0.946 0.000 1.076 219 M CB -0.285 31.530 32.600 -1.308 0.000 1.403 219 M HN 0.475 nan 8.290 nan 0.000 0.454 220 F N -1.660 118.409 119.950 0.199 0.000 2.661 220 F HA 0.234 4.761 4.527 -0.000 0.000 0.306 220 F C 0.559 176.373 175.800 0.024 0.000 1.094 220 F CA -0.490 57.600 58.000 0.151 0.000 1.254 220 F CB 0.586 39.723 39.000 0.229 0.000 1.040 220 F HN -0.033 nan 8.300 nan 0.000 0.562 221 Q N 0.859 120.550 119.800 -0.181 0.000 2.878 221 Q HA 0.348 4.688 4.340 -0.000 0.000 0.232 221 Q C -0.042 175.913 176.000 -0.076 0.000 0.893 221 Q CA -0.060 55.601 55.803 -0.236 0.000 0.742 221 Q CB 0.628 29.025 28.738 -0.570 0.000 1.354 221 Q HN 0.352 nan 8.270 nan 0.000 0.466 222 R N 1.179 121.735 120.500 0.094 0.000 2.453 222 R HA 0.204 4.544 4.340 -0.000 0.000 0.233 222 R C 1.159 177.537 176.300 0.130 0.000 0.895 222 R CA -0.407 55.859 56.100 0.276 0.000 1.028 222 R CB 0.500 30.994 30.300 0.322 0.000 1.255 222 R HN 0.325 nan 8.270 nan 0.000 0.571 223 E N 2.524 122.764 120.200 0.067 0.000 2.026 223 E HA -0.258 4.092 4.350 -0.000 0.000 0.206 223 E C 1.634 178.225 176.600 -0.015 0.000 1.028 223 E CA 1.604 58.023 56.400 0.033 0.000 0.845 223 E CB 0.031 29.753 29.700 0.037 0.000 0.772 223 E HN 0.143 nan 8.360 nan 0.000 0.462 224 K N 0.255 120.634 120.400 -0.035 0.000 2.032 224 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 224 K C 2.228 178.747 176.600 -0.135 0.000 1.048 224 K CA 1.600 57.848 56.287 -0.064 0.000 0.927 224 K CB -0.143 32.322 32.500 -0.057 0.000 0.712 224 K HN 0.016 nan 8.250 nan 0.000 0.441 225 V N 1.236 121.006 119.914 -0.241 0.000 2.358 225 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 225 V C 1.948 177.818 176.094 -0.374 0.000 1.047 225 V CA 1.838 63.879 62.300 -0.432 0.000 1.035 225 V CB -0.332 30.903 31.823 -0.980 0.000 0.658 225 V HN 0.375 nan 8.190 nan 0.000 0.452 226 E N -0.783 119.254 120.200 -0.273 0.000 2.170 226 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 226 E C 2.025 178.562 176.600 -0.104 0.000 0.981 226 E CA 0.955 57.246 56.400 -0.182 0.000 0.830 226 E CB 0.288 29.934 29.700 -0.090 0.000 0.775 226 E HN 0.453 nan 8.360 nan 0.000 0.470 227 V N 0.354 120.226 119.914 -0.069 0.000 2.599 227 V HA -0.099 4.021 4.120 -0.000 0.000 0.237 227 V C 1.968 178.046 176.094 -0.025 0.000 1.081 227 V CA 0.839 63.120 62.300 -0.030 0.000 1.107 227 V CB -0.267 31.557 31.823 0.002 0.000 0.808 227 V HN 0.087 nan 8.190 nan 0.000 0.486 228 Q N 0.099 119.883 119.800 -0.028 0.000 2.083 228 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 228 Q C 2.258 178.243 176.000 -0.025 0.000 0.969 228 Q CA 1.434 57.227 55.803 -0.016 0.000 0.838 228 Q CB -0.131 28.604 28.738 -0.005 0.000 0.900 228 Q HN 0.497 nan 8.270 nan 0.000 0.436 229 L N 0.316 121.504 121.223 -0.059 0.000 2.156 229 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 229 L C -0.681 176.159 176.870 -0.050 0.000 1.095 229 L CA 0.700 55.501 54.840 -0.066 0.000 0.770 229 L CB -1.381 40.609 42.059 -0.114 0.000 0.914 229 L HN 0.144 nan 8.230 nan 0.000 0.439 230 P HA -0.214 nan 4.420 nan 0.000 0.218 230 P C 1.403 178.762 177.300 0.098 0.000 1.148 230 P CA 1.236 64.332 63.100 -0.008 0.000 0.822 230 P CB 0.094 31.793 31.700 -0.001 0.000 0.784 231 E N 0.099 120.345 120.200 0.077 0.000 2.077 231 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 231 E C 1.825 178.444 176.600 0.033 0.000 0.989 231 E CA 1.043 57.495 56.400 0.088 0.000 0.800 231 E CB -0.778 28.946 29.700 0.040 0.000 0.746 231 E HN 0.144 nan 8.360 nan 0.000 0.452 232 L N 0.021 121.236 121.223 -0.013 0.000 2.141 232 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 232 L C 2.460 179.256 176.870 -0.123 0.000 1.094 232 L CA 1.018 55.811 54.840 -0.077 0.000 0.763 232 L CB -0.471 41.545 42.059 -0.071 0.000 0.908 232 L HN 0.256 nan 8.230 nan 0.000 0.437 233 F N 0.217 120.029 119.950 -0.229 0.000 2.113 233 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 233 F C 2.750 178.343 175.800 -0.346 0.000 1.103 233 F CA 1.638 59.447 58.000 -0.319 0.000 1.248 233 F CB -0.209 38.541 39.000 -0.417 0.000 0.999 233 F HN 0.113 nan 8.300 nan 0.000 0.475 234 H N -0.012 119.042 119.070 -0.026 0.000 2.395 234 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 234 H C 2.188 177.404 175.328 -0.187 0.000 1.070 234 H CA 1.478 57.464 56.048 -0.103 0.000 1.356 234 H CB -0.325 29.454 29.762 0.028 0.000 1.401 234 H HN 0.334 nan 8.280 nan 0.000 0.524 235 K N 1.145 121.499 120.400 -0.077 0.000 2.005 235 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 235 K C 1.675 178.114 176.600 -0.269 0.000 1.044 235 K CA 1.267 57.472 56.287 -0.138 0.000 0.942 235 K CB 0.158 32.589 32.500 -0.115 0.000 0.727 235 K HN 0.301 nan 8.250 nan 0.000 0.439 236 I N -3.889 116.459 120.570 -0.369 0.000 3.936 236 I HA 0.448 4.618 4.170 -0.000 0.000 0.330 236 I C 0.544 176.417 176.117 -0.407 0.000 1.509 236 I CA 0.049 61.050 61.300 -0.499 0.000 1.126 236 I CB 1.103 38.584 38.000 -0.864 0.000 1.115 236 I HN 0.338 nan 8.210 nan 0.000 0.424 237 G N 1.621 110.143 108.800 -0.463 0.000 2.184 237 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 237 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 237 G C 0.264 174.929 174.900 -0.390 0.000 0.975 237 G CA 0.239 45.023 45.100 -0.526 0.000 0.642 237 G HN 0.329 nan 8.290 nan 0.000 0.536 238 V N 1.506 121.250 119.914 -0.283 0.000 2.479 238 V HA 0.520 4.640 4.120 -0.000 0.000 0.281 238 V C 1.402 177.491 176.094 -0.009 0.000 1.031 238 V CA 0.580 62.779 62.300 -0.168 0.000 1.038 238 V CB 0.895 32.616 31.823 -0.170 0.000 0.981 238 V HN 0.669 nan 8.190 nan 0.000 0.478 239 G N 3.483 112.298 108.800 0.025 0.000 2.511 239 G HA2 0.692 4.652 3.960 -0.000 0.000 0.316 239 G HA3 0.692 4.652 3.960 -0.000 0.000 0.316 239 G C -0.530 174.367 174.900 -0.004 0.000 1.210 239 G CA -0.225 44.941 45.100 0.110 0.000 0.969 239 G HN 1.078 nan 8.290 nan 0.000 0.492 240 A N 0.125 122.910 122.820 -0.057 0.000 2.331 240 A HA 0.700 5.020 4.320 -0.000 0.000 0.320 240 A C -0.424 177.127 177.584 -0.056 0.000 1.138 240 A CA -0.578 51.413 52.037 -0.077 0.000 0.790 240 A CB 1.283 20.186 19.000 -0.161 0.000 1.206 240 A HN 0.707 nan 8.150 nan 0.000 0.470 241 M N 3.864 123.461 119.600 -0.005 0.000 2.078 241 M HA 0.393 4.873 4.480 -0.000 0.000 0.320 241 M C -0.084 176.244 176.300 0.047 0.000 0.969 241 M CA -0.233 55.078 55.300 0.019 0.000 0.929 241 M CB 1.181 33.813 32.600 0.053 0.000 1.504 241 M HN 0.834 nan 8.290 nan 0.000 0.419 242 T N 2.479 117.064 114.554 0.050 0.000 2.928 242 T HA 0.666 5.016 4.350 -0.000 0.000 0.284 242 T C -0.590 174.238 174.700 0.214 0.000 1.008 242 T CA -0.712 61.432 62.100 0.072 0.000 1.057 242 T CB 0.982 69.906 68.868 0.093 0.000 1.018 242 T HN 0.799 nan 8.240 nan 0.000 0.493 243 W N -1.157 120.196 121.300 0.089 0.000 2.850 243 W HA 0.581 5.241 4.660 -0.000 0.000 0.349 243 W C -0.467 176.165 176.519 0.189 0.000 1.133 243 W CA -1.381 56.026 57.345 0.105 0.000 1.117 243 W CB 0.149 29.641 29.460 0.052 0.000 1.442 243 W HN 0.812 nan 8.180 nan 0.000 0.575 244 S N 1.835 117.889 115.700 0.590 0.000 3.628 244 S HA -0.164 4.306 4.470 -0.000 0.000 0.373 244 S C -1.060 173.745 174.600 0.341 0.000 0.968 244 S CA 0.812 59.309 58.200 0.496 0.000 1.215 244 S CB -1.214 62.390 63.200 0.673 0.000 0.912 244 S HN 0.495 nan 8.310 nan 0.000 0.495 245 P HA -0.024 nan 4.420 nan 0.000 0.228 245 P C 0.702 178.067 177.300 0.108 0.000 1.151 245 P CA 0.837 64.041 63.100 0.173 0.000 0.770 245 P CB 0.051 31.833 31.700 0.137 0.000 0.786 246 L N -1.486 119.790 121.223 0.088 0.000 2.857 246 L HA 0.438 4.778 4.340 -0.000 0.000 0.249 246 L C 0.732 177.577 176.870 -0.041 0.000 1.172 246 L CA -0.252 54.601 54.840 0.021 0.000 0.980 246 L CB -0.319 41.769 42.059 0.048 0.000 1.299 246 L HN -0.156 nan 8.230 nan 0.000 0.535 247 A N -0.966 121.770 122.820 -0.141 0.000 2.687 247 A HA -0.291 4.029 4.320 -0.000 0.000 0.299 247 A C 1.145 178.751 177.584 0.038 0.000 1.497 247 A CA 0.533 52.404 52.037 -0.277 0.000 0.751 247 A CB -2.259 16.380 19.000 -0.603 0.000 1.048 247 A HN 0.676 nan 8.150 nan 0.000 0.464 248 C N -3.654 115.743 119.300 0.161 0.000 4.475 248 C HA 0.055 4.515 4.460 -0.000 0.000 0.280 248 C C 2.655 177.697 174.990 0.087 0.000 1.338 248 C CA 1.519 60.625 59.018 0.146 0.000 1.893 248 C CB -2.025 25.807 27.740 0.154 0.000 1.299 248 C HN 2.945 nan 8.230 nan 0.000 0.767 249 G N -0.838 108.020 108.800 0.097 0.000 2.279 249 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.223 249 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.223 249 G C 0.605 175.612 174.900 0.178 0.000 1.015 249 G CA 0.415 45.584 45.100 0.115 0.000 0.621 249 G HN 0.597 nan 8.290 nan 0.000 0.506 250 I N 1.069 121.761 120.570 0.203 0.000 2.185 250 I HA -0.239 3.931 4.170 -0.000 0.000 0.246 250 I C 2.630 178.837 176.117 0.150 0.000 1.088 250 I CA 1.851 63.280 61.300 0.214 0.000 1.347 250 I CB -0.331 37.700 38.000 0.052 0.000 1.041 250 I HN 0.183 nan 8.210 nan 0.000 0.415 251 V N 0.864 120.834 119.914 0.093 0.000 3.241 251 V HA -0.178 3.942 4.120 -0.000 0.000 0.269 251 V C 2.349 178.462 176.094 0.031 0.000 1.151 251 V CA 1.729 64.070 62.300 0.068 0.000 1.158 251 V CB -0.769 31.049 31.823 -0.008 0.000 0.764 251 V HN 0.603 nan 8.190 nan 0.000 0.508 252 S N -0.100 115.616 115.700 0.028 0.000 2.489 252 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 252 S C 1.817 176.406 174.600 -0.018 0.000 0.995 252 S CA 0.936 59.131 58.200 -0.008 0.000 0.934 252 S CB 0.327 63.507 63.200 -0.033 0.000 0.771 252 S HN 1.041 nan 8.310 nan 0.000 0.522 253 G N 2.393 111.196 108.800 0.005 0.000 2.195 253 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.246 253 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.246 253 G C 0.817 175.684 174.900 -0.055 0.000 0.984 253 G CA 0.519 45.617 45.100 -0.003 0.000 0.633 253 G HN 0.779 nan 8.290 nan 0.000 0.525 254 K N -0.282 120.025 120.400 -0.155 0.000 2.360 254 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 254 K C 1.353 177.735 176.600 -0.363 0.000 1.046 254 K CA 1.421 57.532 56.287 -0.294 0.000 0.940 254 K CB -0.236 31.999 32.500 -0.441 0.000 0.748 254 K HN 0.445 nan 8.250 nan 0.000 0.465 255 Y N 1.386 121.664 120.300 -0.037 0.000 2.645 255 Y HA 0.073 4.623 4.550 -0.000 0.000 0.307 255 Y C 1.178 177.054 175.900 -0.040 0.000 1.151 255 Y CA -0.549 57.524 58.100 -0.045 0.000 1.291 255 Y CB 0.077 38.502 38.460 -0.058 0.000 1.135 255 Y HN 0.194 nan 8.280 nan 0.000 0.523 256 D N 0.631 121.060 120.400 0.048 0.000 2.087 256 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 256 D C 2.114 178.429 176.300 0.025 0.000 0.993 256 D CA 2.177 56.194 54.000 0.029 0.000 0.828 256 D CB 0.101 40.902 40.800 0.001 0.000 0.968 256 D HN 0.244 nan 8.370 nan 0.000 0.448 257 S N -1.755 113.954 115.700 0.015 0.000 2.540 257 S HA 0.546 5.016 4.470 -0.000 0.000 0.218 257 S C 0.732 175.343 174.600 0.018 0.000 0.977 257 S CA 0.334 58.540 58.200 0.010 0.000 0.918 257 S CB 0.881 64.080 63.200 -0.002 0.000 0.806 257 S HN 0.495 nan 8.310 nan 0.000 0.496 258 G N 1.093 109.921 108.800 0.047 0.000 2.373 258 G HA2 0.210 4.170 3.960 -0.000 0.000 0.250 258 G HA3 0.210 4.170 3.960 -0.000 0.000 0.250 258 G C -1.730 173.247 174.900 0.129 0.000 1.304 258 G CA -0.674 44.461 45.100 0.058 0.000 0.948 258 G HN 0.187 nan 8.290 nan 0.000 0.474 259 I N 3.411 124.037 120.570 0.093 0.000 2.310 259 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 259 I C -1.573 174.566 176.117 0.037 0.000 1.073 259 I CA -2.012 59.369 61.300 0.135 0.000 1.216 259 I CB -0.130 37.908 38.000 0.063 0.000 1.415 259 I HN 0.300 nan 8.210 nan 0.000 0.480 260 P HA 0.344 nan 4.420 nan 0.000 0.274 260 P C -2.736 174.518 177.300 -0.077 0.000 1.246 260 P CA -1.454 61.606 63.100 -0.067 0.000 0.795 260 P CB -0.264 31.364 31.700 -0.121 0.000 1.006 261 P HA 0.007 nan 4.420 nan 0.000 0.265 261 P C -0.567 176.681 177.300 -0.086 0.000 1.193 261 P CA 0.445 63.424 63.100 -0.203 0.000 0.765 261 P CB -0.291 31.315 31.700 -0.157 0.000 0.823 262 Y N -0.933 119.341 120.300 -0.043 0.000 4.604 262 Y HA -0.277 4.273 4.550 -0.000 0.000 0.230 262 Y C 1.011 176.873 175.900 -0.064 0.000 1.066 262 Y CA 1.003 59.073 58.100 -0.050 0.000 1.990 262 Y CB -2.812 35.619 38.460 -0.050 0.000 1.619 262 Y HN 0.379 nan 8.280 nan 0.000 0.649 263 S N -0.161 115.554 115.700 0.024 0.000 2.614 263 S HA 0.359 4.829 4.470 -0.000 0.000 0.265 263 S C 1.355 175.963 174.600 0.013 0.000 1.303 263 S CA -0.261 57.945 58.200 0.009 0.000 1.000 263 S CB 1.890 65.087 63.200 -0.005 0.000 0.935 263 S HN 0.453 nan 8.310 nan 0.000 0.551 264 R N 0.576 121.077 120.500 0.001 0.000 2.075 264 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 264 R C 2.140 178.343 176.300 -0.161 0.000 1.126 264 R CA 1.349 57.344 56.100 -0.175 0.000 0.963 264 R CB -1.021 29.106 30.300 -0.288 0.000 0.858 264 R HN 0.844 nan 8.270 nan 0.000 0.435 265 A N 0.341 123.129 122.820 -0.053 0.000 2.172 265 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 265 A C 1.950 179.495 177.584 -0.064 0.000 1.154 265 A CA 1.430 53.379 52.037 -0.147 0.000 0.701 265 A CB -0.396 18.416 19.000 -0.314 0.000 0.789 265 A HN 0.581 nan 8.150 nan 0.000 0.465 266 S N -0.787 114.904 115.700 -0.014 0.000 2.528 266 S HA 0.241 4.711 4.470 -0.000 0.000 0.219 266 S C 0.513 175.096 174.600 -0.028 0.000 0.985 266 S CA -0.317 57.864 58.200 -0.031 0.000 0.914 266 S CB -0.542 62.626 63.200 -0.053 0.000 0.776 266 S HN 0.362 nan 8.310 nan 0.000 0.526 267 L N 2.065 123.286 121.223 -0.003 0.000 2.380 267 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 267 L C 0.287 177.215 176.870 0.096 0.000 1.138 267 L CA -0.751 54.126 54.840 0.062 0.000 0.832 267 L CB 0.473 42.596 42.059 0.107 0.000 1.124 267 L HN 0.020 nan 8.230 nan 0.000 0.454 268 K N 1.641 122.077 120.400 0.061 0.000 2.350 268 K HA 0.399 4.719 4.320 -0.000 0.000 0.279 268 K C 0.762 177.369 176.600 0.011 0.000 1.027 268 K CA 0.990 57.290 56.287 0.022 0.000 0.969 268 K CB 0.677 33.184 32.500 0.011 0.000 0.954 268 K HN 0.703 nan 8.250 nan 0.000 0.474 269 G N 2.929 111.680 108.800 -0.083 0.000 2.259 269 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 269 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 269 G C 0.150 174.709 174.900 -0.569 0.000 1.001 269 G CA 0.186 45.128 45.100 -0.264 0.000 0.627 269 G HN 0.557 nan 8.290 nan 0.000 0.501 270 Y N 0.790 121.036 120.300 -0.090 0.000 2.720 270 Y HA 0.456 5.006 4.550 -0.000 0.000 0.268 270 Y C 1.988 177.574 175.900 -0.524 0.000 1.142 270 Y CA 0.434 58.310 58.100 -0.373 0.000 1.193 270 Y CB 0.664 38.895 38.460 -0.382 0.000 1.176 270 Y HN 0.316 nan 8.280 nan 0.000 0.542 271 Q N 1.052 120.720 119.800 -0.220 0.000 2.135 271 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 271 Q C 2.067 177.963 176.000 -0.173 0.000 0.981 271 Q CA 2.581 58.299 55.803 -0.142 0.000 0.856 271 Q CB -0.261 28.455 28.738 -0.036 0.000 0.902 271 Q HN 0.742 nan 8.270 nan 0.000 0.425 272 W N -0.359 120.933 121.300 -0.012 0.000 2.425 272 W HA -0.119 4.541 4.660 -0.000 0.000 0.277 272 W C 1.260 177.787 176.519 0.014 0.000 1.231 272 W CA 0.463 57.809 57.345 0.002 0.000 1.248 272 W CB -0.788 28.679 29.460 0.012 0.000 1.117 272 W HN 0.281 nan 8.180 nan 0.000 0.568 273 L N 2.060 122.583 121.223 -1.166 0.000 2.131 273 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 273 L C 2.733 179.301 176.870 -0.504 0.000 1.087 273 L CA 1.958 56.201 54.840 -0.996 0.000 0.767 273 L CB -0.861 40.437 42.059 -1.268 0.000 0.917 273 L HN -0.165 nan 8.230 nan 0.000 0.441 274 K N -0.385 119.764 120.400 -0.418 0.000 2.057 274 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 274 K C 1.562 178.042 176.600 -0.199 0.000 1.050 274 K CA 1.790 57.901 56.287 -0.293 0.000 0.935 274 K CB -0.205 32.174 32.500 -0.202 0.000 0.715 274 K HN 0.382 nan 8.250 nan 0.000 0.439 275 D N 1.033 121.353 120.400 -0.134 0.000 2.117 275 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 275 D C 1.852 178.115 176.300 -0.062 0.000 0.987 275 D CA 1.225 55.186 54.000 -0.065 0.000 0.829 275 D CB -0.049 40.748 40.800 -0.005 0.000 0.961 275 D HN 0.296 nan 8.370 nan 0.000 0.460 276 K N 0.227 120.593 120.400 -0.057 0.000 2.097 276 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 276 K C 2.324 178.856 176.600 -0.113 0.000 1.050 276 K CA 0.525 56.788 56.287 -0.041 0.000 0.938 276 K CB 0.036 32.555 32.500 0.032 0.000 0.718 276 K HN 0.186 nan 8.250 nan 0.000 0.442 277 I N 1.023 121.474 120.570 -0.199 0.000 2.252 277 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 277 I C 1.997 178.022 176.117 -0.154 0.000 1.102 277 I CA 1.177 62.330 61.300 -0.245 0.000 1.385 277 I CB -0.088 37.626 38.000 -0.477 0.000 1.064 277 I HN 0.091 nan 8.210 nan 0.000 0.414 278 L N 0.161 121.306 121.223 -0.129 0.000 2.418 278 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 278 L C 1.606 178.441 176.870 -0.058 0.000 1.125 278 L CA -0.140 54.653 54.840 -0.078 0.000 0.835 278 L CB -0.554 41.464 42.059 -0.068 0.000 0.953 278 L HN 0.284 nan 8.230 nan 0.000 0.454 279 S N -0.674 114.991 115.700 -0.059 0.000 2.606 279 S HA -0.082 4.388 4.470 -0.000 0.000 0.257 279 S C 1.136 175.710 174.600 -0.042 0.000 1.327 279 S CA -0.270 57.906 58.200 -0.040 0.000 0.984 279 S CB 1.072 64.254 63.200 -0.029 0.000 0.941 279 S HN 0.280 nan 8.310 nan 0.000 0.576 280 E N 0.320 120.501 120.200 -0.031 0.000 2.070 280 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 280 E C 1.884 178.458 176.600 -0.043 0.000 1.004 280 E CA 1.682 58.064 56.400 -0.030 0.000 0.805 280 E CB -0.251 29.437 29.700 -0.019 0.000 0.744 280 E HN 0.797 nan 8.360 nan 0.000 0.451 281 E N -0.142 120.030 120.200 -0.047 0.000 2.077 281 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 281 E C 1.896 178.427 176.600 -0.115 0.000 0.989 281 E CA 1.653 58.012 56.400 -0.069 0.000 0.800 281 E CB -0.771 28.896 29.700 -0.055 0.000 0.746 281 E HN 0.335 nan 8.360 nan 0.000 0.452 282 G N -0.186 108.549 108.800 -0.108 0.000 2.432 282 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 282 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 282 G C 1.770 176.596 174.900 -0.124 0.000 1.135 282 G CA 0.784 45.799 45.100 -0.142 0.000 0.767 282 G HN 0.163 nan 8.290 nan 0.000 0.550 283 R N 0.164 120.613 120.500 -0.084 0.000 2.090 283 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 283 R C 2.784 179.048 176.300 -0.060 0.000 1.110 283 R CA 0.859 56.924 56.100 -0.058 0.000 0.973 283 R CB -0.312 29.964 30.300 -0.039 0.000 0.869 283 R HN 0.320 nan 8.270 nan 0.000 0.440 284 R N -0.037 120.420 120.500 -0.071 0.000 2.081 284 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 284 R C 2.252 178.500 176.300 -0.087 0.000 1.131 284 R CA 1.685 57.748 56.100 -0.061 0.000 0.960 284 R CB -0.281 29.985 30.300 -0.057 0.000 0.856 284 R HN 0.369 nan 8.270 nan 0.000 0.436 285 Q N 0.312 119.997 119.800 -0.192 0.000 2.124 285 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 285 Q C 2.148 178.080 176.000 -0.115 0.000 0.977 285 Q CA 1.201 56.807 55.803 -0.329 0.000 0.850 285 Q CB -0.081 28.207 28.738 -0.749 0.000 0.901 285 Q HN 0.178 nan 8.270 nan 0.000 0.429 286 Q N 0.787 120.536 119.800 -0.086 0.000 2.135 286 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 286 Q C 1.828 177.834 176.000 0.011 0.000 0.981 286 Q CA 1.826 57.620 55.803 -0.014 0.000 0.856 286 Q CB -0.363 28.369 28.738 -0.011 0.000 0.902 286 Q HN 0.402 nan 8.270 nan 0.000 0.425 287 A N 0.156 122.976 122.820 0.001 0.000 1.969 287 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 287 A C 1.841 179.442 177.584 0.029 0.000 1.169 287 A CA 1.451 53.495 52.037 0.012 0.000 0.635 287 A CB -0.310 18.692 19.000 0.004 0.000 0.810 287 A HN 0.365 nan 8.150 nan 0.000 0.445 288 K N -0.206 120.228 120.400 0.057 0.000 2.288 288 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 288 K C 1.614 178.254 176.600 0.068 0.000 1.048 288 K CA 0.681 57.015 56.287 0.079 0.000 0.956 288 K CB -0.266 32.327 32.500 0.154 0.000 0.746 288 K HN 0.460 nan 8.250 nan 0.000 0.461 289 L N 1.037 122.311 121.223 0.085 0.000 2.083 289 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 289 L C 2.263 179.142 176.870 0.015 0.000 1.083 289 L CA 1.007 55.879 54.840 0.054 0.000 0.752 289 L CB -0.407 41.692 42.059 0.067 0.000 0.899 289 L HN 0.061 nan 8.230 nan 0.000 0.433 290 K N 0.617 121.026 120.400 0.015 0.000 2.063 290 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 290 K C 1.917 178.515 176.600 -0.002 0.000 1.048 290 K CA 1.476 57.765 56.287 0.004 0.000 0.928 290 K CB -0.300 32.204 32.500 0.005 0.000 0.713 290 K HN 0.479 nan 8.250 nan 0.000 0.442 291 E N 0.546 120.746 120.200 -0.000 0.000 2.106 291 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 291 E C 2.154 178.742 176.600 -0.020 0.000 0.984 291 E CA 0.698 57.094 56.400 -0.007 0.000 0.806 291 E CB -0.113 29.586 29.700 -0.003 0.000 0.750 291 E HN 0.192 nan 8.360 nan 0.000 0.458 292 L N 0.758 121.961 121.223 -0.033 0.000 2.156 292 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 292 L C 2.604 179.447 176.870 -0.046 0.000 1.095 292 L CA 0.650 55.454 54.840 -0.061 0.000 0.770 292 L CB -0.167 41.828 42.059 -0.106 0.000 0.914 292 L HN 0.099 nan 8.230 nan 0.000 0.439 293 Q N 0.725 120.507 119.800 -0.030 0.000 2.291 293 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 293 Q C 2.042 178.032 176.000 -0.018 0.000 0.976 293 Q CA 1.697 57.486 55.803 -0.023 0.000 0.875 293 Q CB -0.091 28.638 28.738 -0.015 0.000 0.927 293 Q HN 0.438 nan 8.270 nan 0.000 0.450 294 A N -0.059 122.751 122.820 -0.016 0.000 1.854 294 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 294 A C 1.907 179.484 177.584 -0.011 0.000 1.192 294 A CA 1.408 53.439 52.037 -0.011 0.000 0.611 294 A CB -0.588 18.407 19.000 -0.008 0.000 0.832 294 A HN 0.398 nan 8.150 nan 0.000 0.442 295 I N 0.610 121.171 120.570 -0.015 0.000 2.264 295 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 295 I C 2.845 178.956 176.117 -0.010 0.000 1.111 295 I CA 1.308 62.601 61.300 -0.011 0.000 1.382 295 I CB -0.641 37.350 38.000 -0.015 0.000 1.060 295 I HN 0.317 nan 8.210 nan 0.000 0.418 296 A N 0.076 122.886 122.820 -0.016 0.000 1.851 296 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 296 A C 2.330 179.910 177.584 -0.007 0.000 1.195 296 A CA 2.040 54.069 52.037 -0.013 0.000 0.622 296 A CB -0.855 18.134 19.000 -0.019 0.000 0.831 296 A HN 0.451 nan 8.150 nan 0.000 0.444 297 E N -1.056 119.139 120.200 -0.008 0.000 2.130 297 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 297 E C 2.301 178.899 176.600 -0.003 0.000 0.998 297 E CA 1.239 57.635 56.400 -0.006 0.000 0.806 297 E CB -0.128 29.568 29.700 -0.006 0.000 0.738 297 E HN 0.553 nan 8.360 nan 0.000 0.459 298 R N 0.370 120.868 120.500 -0.003 0.000 2.092 298 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 298 R C 1.964 178.265 176.300 0.001 0.000 1.119 298 R CA 0.929 57.029 56.100 -0.001 0.000 0.970 298 R CB -0.023 30.277 30.300 0.000 0.000 0.864 298 R HN 0.204 nan 8.270 nan 0.000 0.440 299 L N -0.680 120.544 121.223 0.002 0.000 2.554 299 L HA 0.175 4.515 4.340 -0.000 0.000 0.226 299 L C 1.124 177.996 176.870 0.003 0.000 1.137 299 L CA 0.583 55.426 54.840 0.005 0.000 0.863 299 L CB 0.265 42.329 42.059 0.008 0.000 0.985 299 L HN 0.560 nan 8.230 nan 0.000 0.451 300 G N 0.270 109.071 108.800 0.001 0.000 2.136 300 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 300 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 300 G C 0.170 175.071 174.900 0.001 0.000 0.989 300 G CA 0.078 45.178 45.100 0.000 0.000 0.682 300 G HN 0.470 nan 8.290 nan 0.000 0.522 301 C N -1.052 118.248 119.300 0.001 0.000 3.028 301 C HA 1.004 5.464 4.460 -0.000 0.000 0.338 301 C C 0.971 175.960 174.990 -0.003 0.000 1.366 301 C CA 0.157 59.175 59.018 0.001 0.000 1.610 301 C CB 1.419 29.163 27.740 0.006 0.000 2.063 301 C HN 1.315 nan 8.230 nan 0.000 0.463 302 T N -0.808 113.745 114.554 -0.002 0.000 2.881 302 T HA 0.390 4.740 4.350 -0.000 0.000 0.278 302 T C 0.704 175.398 174.700 -0.011 0.000 0.982 302 T CA -0.366 61.730 62.100 -0.007 0.000 0.989 302 T CB 0.826 69.691 68.868 -0.006 0.000 1.058 302 T HN 0.918 nan 8.240 nan 0.000 0.529 303 L N 1.476 122.688 121.223 -0.018 0.000 2.056 303 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 303 L C -0.908 175.946 176.870 -0.027 0.000 1.078 303 L CA 1.431 56.254 54.840 -0.028 0.000 0.749 303 L CB -1.633 40.407 42.059 -0.031 0.000 0.901 303 L HN 0.539 nan 8.230 nan 0.000 0.433 304 P HA -0.188 nan 4.420 nan 0.000 0.215 304 P C 1.508 178.813 177.300 0.008 0.000 1.153 304 P CA 1.470 64.568 63.100 -0.003 0.000 0.853 304 P CB -0.027 31.675 31.700 0.004 0.000 0.788 305 Q N -1.042 118.764 119.800 0.009 0.000 2.084 305 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 305 Q C 2.132 178.148 176.000 0.027 0.000 0.978 305 Q CA 1.109 56.924 55.803 0.020 0.000 0.844 305 Q CB -0.846 27.901 28.738 0.016 0.000 0.898 305 Q HN 0.183 nan 8.270 nan 0.000 0.426 306 L N 0.549 121.781 121.223 0.014 0.000 2.056 306 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 306 L C 2.182 179.079 176.870 0.045 0.000 1.078 306 L CA 1.993 56.847 54.840 0.023 0.000 0.749 306 L CB -0.641 41.411 42.059 -0.012 0.000 0.901 306 L HN 0.118 nan 8.230 nan 0.000 0.433 307 A N -0.310 122.506 122.820 -0.008 0.000 1.933 307 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 307 A C 2.254 179.899 177.584 0.101 0.000 1.175 307 A CA 2.104 54.129 52.037 -0.020 0.000 0.628 307 A CB -0.873 18.075 19.000 -0.086 0.000 0.814 307 A HN 0.532 nan 8.150 nan 0.000 0.444 308 I N -0.494 120.122 120.570 0.076 0.000 2.286 308 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 308 I C 2.932 179.106 176.117 0.094 0.000 1.104 308 I CA 0.919 62.269 61.300 0.084 0.000 1.397 308 I CB -0.277 37.757 38.000 0.057 0.000 1.072 308 I HN 0.340 nan 8.210 nan 0.000 0.417 309 A N 0.093 122.967 122.820 0.091 0.000 1.933 309 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 309 A C 2.102 179.751 177.584 0.107 0.000 1.175 309 A CA 1.300 53.382 52.037 0.074 0.000 0.628 309 A CB -1.183 17.855 19.000 0.064 0.000 0.814 309 A HN 0.649 nan 8.150 nan 0.000 0.444 310 W N 0.302 121.571 121.300 -0.051 0.000 2.321 310 W HA -0.276 4.384 4.660 -0.000 0.000 0.306 310 W C 2.241 178.731 176.519 -0.047 0.000 1.217 310 W CA 2.036 59.342 57.345 -0.064 0.000 1.257 310 W CB -0.652 28.744 29.460 -0.108 0.000 1.145 310 W HN 0.357 nan 8.180 nan 0.000 0.509 311 C N 0.037 119.420 119.300 0.139 0.000 2.422 311 C HA -0.147 4.313 4.460 -0.000 0.000 0.279 311 C C 2.580 177.576 174.990 0.009 0.000 1.305 311 C CA 0.923 59.963 59.018 0.037 0.000 1.757 311 C CB -1.528 26.283 27.740 0.119 0.000 1.962 311 C HN 0.301 nan 8.230 nan 0.000 0.499 312 L N 1.242 122.448 121.223 -0.027 0.000 2.599 312 L HA -0.003 4.337 4.340 -0.000 0.000 0.230 312 L C 2.732 179.532 176.870 -0.117 0.000 1.141 312 L CA 0.378 55.177 54.840 -0.067 0.000 0.877 312 L CB -0.527 41.502 42.059 -0.051 0.000 1.009 312 L HN 0.492 nan 8.230 nan 0.000 0.447 313 R N 0.151 120.548 120.500 -0.171 0.000 2.092 313 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 313 R C 0.386 176.569 176.300 -0.196 0.000 1.119 313 R CA 0.630 56.619 56.100 -0.186 0.000 0.970 313 R CB -0.692 29.457 30.300 -0.251 0.000 0.864 313 R HN 0.283 nan 8.270 nan 0.000 0.440 314 N N 1.333 119.893 118.700 -0.233 0.000 2.416 314 N HA -0.026 4.714 4.740 -0.000 0.000 0.246 314 N C 0.267 175.638 175.510 -0.231 0.000 1.260 314 N CA -0.006 52.901 53.050 -0.239 0.000 0.897 314 N CB 0.509 38.821 38.487 -0.291 0.000 1.110 314 N HN 0.156 nan 8.380 nan 0.000 0.439 315 E N 0.089 120.136 120.200 -0.255 0.000 2.364 315 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 315 E C 1.741 178.063 176.600 -0.464 0.000 0.990 315 E CA 0.247 56.473 56.400 -0.290 0.000 0.886 315 E CB -0.259 29.296 29.700 -0.242 0.000 0.866 315 E HN 0.782 nan 8.360 nan 0.000 0.493 316 G N 1.029 109.528 108.800 -0.503 0.000 2.559 316 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 316 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 316 G C 0.726 175.355 174.900 -0.453 0.000 1.126 316 G CA 0.142 44.851 45.100 -0.651 0.000 0.778 316 G HN 0.049 nan 8.290 nan 0.000 0.543 317 V N 1.457 121.164 119.914 -0.346 0.000 2.348 317 V HA 0.172 4.292 4.120 -0.000 0.000 0.270 317 V C 1.013 176.983 176.094 -0.207 0.000 1.037 317 V CA -0.059 62.091 62.300 -0.250 0.000 0.872 317 V CB 1.241 32.944 31.823 -0.200 0.000 1.002 317 V HN 0.241 nan 8.190 nan 0.000 0.464 318 S N 2.949 118.549 115.700 -0.167 0.000 2.395 318 S HA 0.023 4.493 4.470 -0.000 0.000 0.225 318 S C 0.794 175.323 174.600 -0.118 0.000 1.027 318 S CA 0.741 58.862 58.200 -0.132 0.000 0.965 318 S CB 0.176 63.326 63.200 -0.085 0.000 0.812 318 S HN 0.688 nan 8.310 nan 0.000 0.482 319 S N -0.315 115.330 115.700 -0.092 0.000 2.547 319 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 319 S C -1.682 172.893 174.600 -0.043 0.000 1.150 319 S CA -0.646 57.499 58.200 -0.091 0.000 0.850 319 S CB 1.576 64.722 63.200 -0.090 0.000 1.118 319 S HN -0.051 nan 8.310 nan 0.000 0.461 320 V N 4.182 124.073 119.914 -0.037 0.000 2.448 320 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 320 V C -0.455 175.656 176.094 0.030 0.000 1.025 320 V CA -0.638 61.677 62.300 0.025 0.000 0.859 320 V CB 1.419 33.265 31.823 0.038 0.000 0.988 320 V HN 0.778 nan 8.190 nan 0.000 0.431 321 L N 6.156 127.430 121.223 0.085 0.000 2.278 321 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 321 L C -0.126 176.814 176.870 0.117 0.000 1.072 321 L CA -0.081 54.810 54.840 0.085 0.000 0.819 321 L CB 0.712 42.840 42.059 0.116 0.000 1.176 321 L HN 0.433 nan 8.230 nan 0.000 0.435 322 L N 2.499 123.771 121.223 0.081 0.000 2.439 322 L HA 0.658 4.998 4.340 -0.000 0.000 0.259 322 L C 0.694 177.637 176.870 0.123 0.000 1.129 322 L CA -0.393 54.507 54.840 0.099 0.000 0.803 322 L CB 1.110 43.214 42.059 0.074 0.000 1.161 322 L HN 0.623 nan 8.230 nan 0.000 0.462 323 G N 0.103 108.978 108.800 0.126 0.000 2.571 323 G HA2 0.772 4.732 3.960 -0.000 0.000 0.304 323 G HA3 0.772 4.732 3.960 -0.000 0.000 0.304 323 G C -1.739 173.222 174.900 0.101 0.000 1.314 323 G CA -0.388 44.787 45.100 0.124 0.000 0.975 323 G HN 0.804 nan 8.290 nan 0.000 0.485 324 A N 0.423 123.307 122.820 0.107 0.000 2.532 324 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 324 A C 0.376 178.013 177.584 0.089 0.000 1.058 324 A CA 0.237 52.328 52.037 0.090 0.000 0.729 324 A CB 1.142 20.206 19.000 0.107 0.000 1.285 324 A HN 1.728 nan 8.150 nan 0.000 0.396 325 S N 0.591 116.317 115.700 0.043 0.000 2.524 325 S HA 0.262 4.732 4.470 -0.000 0.000 0.215 325 S C 0.301 174.912 174.600 0.018 0.000 0.986 325 S CA 0.617 58.832 58.200 0.025 0.000 0.911 325 S CB -0.575 62.619 63.200 -0.010 0.000 0.805 325 S HN 1.473 nan 8.310 nan 0.000 0.501 326 N N -0.799 117.920 118.700 0.032 0.000 2.825 326 N HA 0.648 5.388 4.740 -0.000 0.000 0.253 326 N C 0.347 175.898 175.510 0.068 0.000 1.426 326 N CA -0.378 52.694 53.050 0.036 0.000 0.851 326 N CB 0.712 39.194 38.487 -0.007 0.000 1.470 326 N HN -0.053 nan 8.380 nan 0.000 0.517 327 A N -0.234 122.648 122.820 0.102 0.000 2.015 327 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 327 A C 1.412 179.038 177.584 0.070 0.000 1.163 327 A CA 1.393 53.496 52.037 0.112 0.000 0.646 327 A CB -0.779 18.355 19.000 0.224 0.000 0.806 327 A HN 0.753 nan 8.150 nan 0.000 0.448 328 E N 0.186 120.416 120.200 0.050 0.000 2.072 328 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 328 E C 2.203 178.819 176.600 0.027 0.000 0.985 328 E CA 1.441 57.860 56.400 0.031 0.000 0.801 328 E CB -0.317 29.391 29.700 0.014 0.000 0.750 328 E HN 0.758 nan 8.360 nan 0.000 0.452 329 Q N -0.108 119.708 119.800 0.027 0.000 2.050 329 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 329 Q C 2.217 178.240 176.000 0.040 0.000 0.980 329 Q CA 1.153 56.972 55.803 0.027 0.000 0.840 329 Q CB -0.283 28.471 28.738 0.025 0.000 0.898 329 Q HN 0.200 nan 8.270 nan 0.000 0.424 330 L N 0.379 121.634 121.223 0.053 0.000 1.989 330 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 330 L C 2.148 179.048 176.870 0.050 0.000 1.071 330 L CA 1.792 56.669 54.840 0.062 0.000 0.749 330 L CB -0.410 41.696 42.059 0.078 0.000 0.890 330 L HN 0.241 nan 8.230 nan 0.000 0.431 331 M N -0.666 118.959 119.600 0.041 0.000 2.213 331 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 331 M C 2.206 178.523 176.300 0.027 0.000 1.062 331 M CA 1.560 56.879 55.300 0.032 0.000 1.105 331 M CB -1.223 31.394 32.600 0.029 0.000 1.385 331 M HN 0.502 nan 8.290 nan 0.000 0.417 332 E N 0.556 120.772 120.200 0.026 0.000 2.028 332 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 332 E C 1.647 178.262 176.600 0.025 0.000 0.988 332 E CA 1.333 57.745 56.400 0.021 0.000 0.799 332 E CB -0.012 29.698 29.700 0.016 0.000 0.755 332 E HN 0.631 nan 8.360 nan 0.000 0.447 333 N N 0.354 119.073 118.700 0.032 0.000 2.149 333 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 333 N C 2.005 177.539 175.510 0.040 0.000 1.019 333 N CA 1.059 54.132 53.050 0.037 0.000 0.857 333 N CB -0.137 38.378 38.487 0.046 0.000 0.997 333 N HN 0.214 nan 8.380 nan 0.000 0.426 334 I N 0.859 121.455 120.570 0.044 0.000 2.567 334 I HA -0.133 4.037 4.170 -0.000 0.000 0.257 334 I C 2.329 178.472 176.117 0.043 0.000 1.184 334 I CA 0.622 61.953 61.300 0.052 0.000 1.451 334 I CB -0.324 37.707 38.000 0.052 0.000 1.089 334 I HN 0.214 nan 8.210 nan 0.000 0.441 335 G N 0.209 109.027 108.800 0.030 0.000 2.598 335 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 335 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 335 G C 1.812 176.727 174.900 0.024 0.000 1.131 335 G CA 0.577 45.690 45.100 0.021 0.000 0.785 335 G HN 0.462 nan 8.290 nan 0.000 0.539 336 A N 0.939 123.778 122.820 0.030 0.000 2.024 336 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 336 A C 2.262 179.865 177.584 0.032 0.000 1.164 336 A CA 1.010 53.066 52.037 0.032 0.000 0.643 336 A CB -0.307 18.715 19.000 0.036 0.000 0.806 336 A HN 0.419 nan 8.150 nan 0.000 0.451 337 I N -0.270 120.322 120.570 0.038 0.000 2.361 337 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 337 I C 2.229 178.361 176.117 0.026 0.000 1.133 337 I CA 1.083 62.408 61.300 0.041 0.000 1.413 337 I CB -0.260 37.788 38.000 0.081 0.000 1.073 337 I HN 0.387 nan 8.210 nan 0.000 0.424 338 Q N 0.014 119.825 119.800 0.018 0.000 2.369 338 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 338 Q C 2.277 178.284 176.000 0.011 0.000 0.963 338 Q CA 1.027 56.835 55.803 0.009 0.000 0.894 338 Q CB -0.240 28.500 28.738 0.003 0.000 0.965 338 Q HN 0.425 nan 8.270 nan 0.000 0.475 339 V N 0.614 120.538 119.914 0.017 0.000 3.052 339 V HA -0.124 3.996 4.120 -0.000 0.000 0.254 339 V C 2.085 178.192 176.094 0.021 0.000 1.100 339 V CA 0.422 62.733 62.300 0.019 0.000 1.112 339 V CB -0.387 31.451 31.823 0.025 0.000 0.738 339 V HN 0.166 nan 8.190 nan 0.000 0.469 340 L N 1.322 122.557 121.223 0.019 0.000 2.043 340 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 340 L C -0.020 176.854 176.870 0.006 0.000 1.075 340 L CA 2.549 57.397 54.840 0.012 0.000 0.752 340 L CB -1.618 40.443 42.059 0.004 0.000 0.891 340 L HN 0.284 nan 8.230 nan 0.000 0.432 341 P HA -0.173 nan 4.420 nan 0.000 0.218 341 P C 0.872 178.175 177.300 0.005 0.000 1.149 341 P CA 1.509 64.610 63.100 0.002 0.000 0.817 341 P CB -0.072 31.629 31.700 0.001 0.000 0.785 342 K N -0.577 119.829 120.400 0.010 0.000 2.569 342 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 342 K C 0.348 176.960 176.600 0.020 0.000 1.026 342 K CA 0.133 56.428 56.287 0.013 0.000 1.093 342 K CB -0.343 32.165 32.500 0.013 0.000 0.849 342 K HN 0.229 nan 8.250 nan 0.000 0.509 343 L N 2.935 124.171 121.223 0.022 0.000 2.466 343 L HA 0.065 4.405 4.340 -0.000 0.000 0.248 343 L C 0.388 177.273 176.870 0.025 0.000 1.240 343 L CA -0.578 54.282 54.840 0.034 0.000 1.180 343 L CB -0.140 41.942 42.059 0.039 0.000 1.413 343 L HN 0.166 nan 8.230 nan 0.000 0.406 344 S N -0.705 115.009 115.700 0.024 0.000 2.580 344 S HA 0.047 4.517 4.470 -0.000 0.000 0.266 344 S C 1.367 175.984 174.600 0.028 0.000 1.354 344 S CA -0.440 57.771 58.200 0.018 0.000 1.008 344 S CB 1.286 64.494 63.200 0.014 0.000 0.898 344 S HN 0.474 nan 8.310 nan 0.000 0.555 345 S N 1.618 117.330 115.700 0.020 0.000 2.419 345 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 345 S C 2.163 176.797 174.600 0.056 0.000 1.019 345 S CA 1.273 59.492 58.200 0.031 0.000 0.982 345 S CB -0.779 62.431 63.200 0.017 0.000 0.789 345 S HN 0.928 nan 8.310 nan 0.000 0.490 346 S N 1.776 117.498 115.700 0.036 0.000 2.387 346 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 346 S C 1.733 176.377 174.600 0.072 0.000 1.026 346 S CA 0.415 58.636 58.200 0.035 0.000 0.972 346 S CB -0.436 62.764 63.200 -0.001 0.000 0.814 346 S HN 0.323 nan 8.310 nan 0.000 0.477 347 I N 2.105 122.713 120.570 0.064 0.000 2.252 347 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 347 I C 2.504 178.684 176.117 0.107 0.000 1.102 347 I CA 0.799 62.142 61.300 0.071 0.000 1.385 347 I CB -1.432 36.604 38.000 0.061 0.000 1.064 347 I HN 0.206 nan 8.210 nan 0.000 0.414 348 V N 0.742 120.731 119.914 0.125 0.000 2.255 348 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 348 V C 2.658 178.842 176.094 0.150 0.000 1.051 348 V CA 2.150 64.548 62.300 0.163 0.000 1.018 348 V CB -1.098 30.794 31.823 0.115 0.000 0.641 348 V HN 0.477 nan 8.190 nan 0.000 0.445 349 H N 0.167 119.264 119.070 0.046 0.000 2.387 349 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 349 H C 2.382 177.723 175.328 0.022 0.000 1.099 349 H CA 2.220 58.284 56.048 0.027 0.000 1.315 349 H CB 0.106 29.875 29.762 0.011 0.000 1.380 349 H HN 0.609 nan 8.280 nan 0.000 0.513 350 E N 0.202 120.530 120.200 0.213 0.000 2.031 350 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 350 E C 2.598 179.225 176.600 0.045 0.000 0.994 350 E CA 1.351 57.831 56.400 0.133 0.000 0.800 350 E CB -0.048 29.702 29.700 0.083 0.000 0.752 350 E HN 0.478 nan 8.360 nan 0.000 0.447 351 I N 1.535 122.120 120.570 0.025 0.000 2.248 351 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 351 I C 1.936 178.012 176.117 -0.069 0.000 1.107 351 I CA 1.123 62.393 61.300 -0.049 0.000 1.373 351 I CB -0.301 37.660 38.000 -0.065 0.000 1.055 351 I HN 0.144 nan 8.210 nan 0.000 0.418 352 D N 0.404 120.782 120.400 -0.038 0.000 2.178 352 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 352 D C 2.376 178.622 176.300 -0.090 0.000 0.980 352 D CA 1.210 55.165 54.000 -0.075 0.000 0.842 352 D CB -0.014 40.700 40.800 -0.143 0.000 0.948 352 D HN 0.252 nan 8.370 nan 0.000 0.472 353 S N 0.463 116.118 115.700 -0.076 0.000 2.368 353 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 353 S C 2.226 176.815 174.600 -0.017 0.000 1.029 353 S CA 0.489 58.669 58.200 -0.034 0.000 0.988 353 S CB -0.027 63.185 63.200 0.021 0.000 0.838 353 S HN 0.272 nan 8.310 nan 0.000 0.462 354 I N 1.362 121.917 120.570 -0.024 0.000 2.202 354 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 354 I C 2.052 178.160 176.117 -0.015 0.000 1.091 354 I CA 1.184 62.472 61.300 -0.020 0.000 1.368 354 I CB -0.440 37.537 38.000 -0.039 0.000 1.058 354 I HN 0.217 nan 8.210 nan 0.000 0.410 355 L N 0.535 121.726 121.223 -0.054 0.000 2.093 355 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 355 L C 1.751 178.632 176.870 0.018 0.000 1.085 355 L CA 0.962 55.780 54.840 -0.036 0.000 0.755 355 L CB -1.022 40.940 42.059 -0.161 0.000 0.904 355 L HN 0.517 nan 8.230 nan 0.000 0.435 356 G N 1.438 110.235 108.800 -0.005 0.000 2.283 356 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 356 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 356 G C 0.202 175.123 174.900 0.035 0.000 1.029 356 G CA 0.739 45.846 45.100 0.012 0.000 0.840 356 G HN 0.649 nan 8.290 nan 0.000 0.505 357 N N -0.663 118.054 118.700 0.029 0.000 2.377 357 N HA 0.119 4.859 4.740 -0.000 0.000 0.259 357 N C 0.194 175.730 175.510 0.044 0.000 1.332 357 N CA -0.126 52.960 53.050 0.060 0.000 0.877 357 N CB 0.365 38.908 38.487 0.093 0.000 1.299 357 N HN 0.517 nan 8.380 nan 0.000 0.501 358 K N 2.495 122.890 120.400 -0.009 0.000 2.447 358 K HA 0.125 4.445 4.320 -0.000 0.000 0.281 358 K C -2.078 174.483 176.600 -0.064 0.000 1.031 358 K CA -0.947 55.317 56.287 -0.038 0.000 1.019 358 K CB 0.499 32.927 32.500 -0.119 0.000 0.918 358 K HN 0.127 nan 8.250 nan 0.000 0.476 359 P HA 0.036 nan 4.420 nan 0.000 0.280 359 P C -1.183 176.115 177.300 -0.003 0.000 1.244 359 P CA -0.219 62.909 63.100 0.047 0.000 0.784 359 P CB 0.411 32.152 31.700 0.068 0.000 0.913 360 Y N 0.611 120.919 120.300 0.013 0.000 2.442 360 Y HA 0.096 4.646 4.550 -0.000 0.000 0.330 360 Y C 1.917 177.820 175.900 0.005 0.000 1.129 360 Y CA 0.642 58.747 58.100 0.008 0.000 1.365 360 Y CB 0.402 38.868 38.460 0.009 0.000 1.233 360 Y HN 0.363 nan 8.280 nan 0.000 0.529 361 S N 0.000 115.767 115.700 0.112 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.240 58.200 0.067 0.000 1.107 361 S CB 0.000 63.219 63.200 0.031 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517