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 2zbu_1_C DATA FIRST_RESID 2 DATA SEQUENCE IGFLTDWGLK SHYVGVAKAV IKRINPSAEI IDITHEVEPF NVRKASHVLY DATA SEQUENCE RASLDFPPST VFLVVVDYGV GTSRKAIVXK TKNDQYFVAP DNGVLTVVAE DATA SEQUENCE EYGVAEIREI ENRELFYKKN PSFTFHGRDI FAPVAAHLDX GLPLERVGDR DATA SEQUENCE LLSYEVLKXR KPVVENEKVI GEVAIVDTFG NVSTNIPFDL FLKLSVDFDD DATA SEQUENCE VVRVRVGRKE FKAAVAKAFG DVDTGELLVH PDSAGFLEIA VNLGDASQVL DATA SEQUENCE SVKEGDEIEI CR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.988 176.117 -0.214 0.000 1.063 2 I CA 0.000 61.165 61.300 -0.226 0.000 1.566 2 I CB 0.000 37.885 38.000 -0.193 0.000 1.214 3 G N 5.355 113.861 108.800 -0.491 0.000 2.356 3 G HA2 0.537 4.496 3.960 -0.001 0.000 0.312 3 G HA3 0.537 4.496 3.960 -0.001 0.000 0.312 3 G C -1.167 173.717 174.900 -0.027 0.000 1.096 3 G CA -0.164 44.670 45.100 -0.443 0.000 0.950 3 G HN 0.320 nan 8.290 nan 0.000 0.428 4 F N 3.972 123.863 119.950 -0.098 0.000 2.405 4 F HA 0.656 5.183 4.527 -0.001 0.000 0.355 4 F C -0.760 174.904 175.800 -0.227 0.000 1.121 4 F CA -2.076 55.873 58.000 -0.087 0.000 1.112 4 F CB 1.716 40.732 39.000 0.027 0.000 1.126 4 F HN 0.287 nan 8.300 nan 0.000 0.481 5 L N 6.585 127.822 121.223 0.023 0.000 2.439 5 L HA 0.694 5.033 4.340 -0.001 0.000 0.270 5 L C -0.736 175.911 176.870 -0.372 0.000 0.972 5 L CA 0.056 54.718 54.840 -0.297 0.000 0.836 5 L CB 1.940 43.931 42.059 -0.113 0.000 1.255 5 L HN 0.724 nan 8.230 nan 0.000 0.404 6 T N -0.190 114.039 114.554 -0.542 0.000 2.754 6 T HA 0.508 4.858 4.350 -0.001 0.000 0.296 6 T C -0.627 173.900 174.700 -0.288 0.000 1.205 6 T CA 0.045 61.823 62.100 -0.536 0.000 1.009 6 T CB 1.498 69.581 68.868 -1.308 0.000 1.368 6 T HN 0.603 nan 8.240 nan 0.000 0.509 7 D N -1.062 119.254 120.400 -0.140 0.000 2.538 7 D HA 0.141 4.780 4.640 -0.001 0.000 0.231 7 D C 0.332 176.760 176.300 0.213 0.000 1.229 7 D CA -0.447 53.572 54.000 0.031 0.000 0.828 7 D CB -0.257 40.578 40.800 0.057 0.000 1.035 7 D HN 0.550 nan 8.370 nan 0.000 0.495 8 W N 2.065 123.387 121.300 0.037 0.000 2.658 8 W HA 0.422 5.082 4.660 -0.001 0.000 0.263 8 W C 1.392 177.934 176.519 0.038 0.000 1.274 8 W CA 0.598 57.975 57.345 0.053 0.000 1.343 8 W CB -0.793 28.715 29.460 0.080 0.000 1.106 8 W HN 0.278 nan 8.180 nan 0.000 0.615 9 G N 0.178 109.103 108.800 0.208 0.000 2.781 9 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.683 9 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.683 9 G C -0.082 174.861 174.900 0.072 0.000 1.390 9 G CA -0.327 44.836 45.100 0.105 0.000 0.850 9 G HN 0.142 nan 8.290 nan 0.000 0.557 10 L N 0.198 121.436 121.223 0.026 0.000 2.664 10 L HA 0.198 4.537 4.340 -0.001 0.000 0.233 10 L C 2.646 179.503 176.870 -0.020 0.000 1.113 10 L CA 0.344 55.179 54.840 -0.009 0.000 0.896 10 L CB -0.107 41.954 42.059 0.004 0.000 1.163 10 L HN 0.606 nan 8.230 nan 0.000 0.497 11 K N 0.734 121.120 120.400 -0.023 0.000 2.062 11 K HA 0.035 4.355 4.320 -0.001 0.000 0.205 11 K C 0.854 177.406 176.600 -0.079 0.000 1.051 11 K CA 0.614 56.878 56.287 -0.039 0.000 0.941 11 K CB 0.086 32.566 32.500 -0.033 0.000 0.719 11 K HN 0.110 nan 8.250 nan 0.000 0.440 12 S N 0.911 116.522 115.700 -0.149 0.000 2.614 12 S HA 0.026 4.495 4.470 -0.001 0.000 0.265 12 S C 0.926 175.346 174.600 -0.301 0.000 1.303 12 S CA -0.478 57.502 58.200 -0.368 0.000 1.000 12 S CB 0.521 63.216 63.200 -0.842 0.000 0.935 12 S HN 0.482 nan 8.310 nan 0.000 0.551 13 H N 0.569 119.394 119.070 -0.410 0.000 2.547 13 H HA 0.048 4.604 4.556 -0.001 0.000 0.266 13 H C 0.704 176.015 175.328 -0.027 0.000 0.988 13 H CA 0.428 56.373 56.048 -0.172 0.000 1.147 13 H CB -0.460 29.229 29.762 -0.121 0.000 1.365 13 H HN 0.625 nan 8.280 nan 0.000 0.589 14 Y N 1.732 121.800 120.300 -0.388 0.000 2.128 14 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 14 Y C 2.903 178.960 175.900 0.262 0.000 1.154 14 Y CA 0.917 58.872 58.100 -0.241 0.000 1.149 14 Y CB -1.050 37.041 38.460 -0.615 0.000 0.976 14 Y HN 0.057 nan 8.280 nan 0.000 0.505 15 V N -0.035 120.155 119.914 0.461 0.000 2.332 15 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 15 V C 2.561 178.847 176.094 0.319 0.000 1.055 15 V CA 1.993 64.520 62.300 0.379 0.000 1.038 15 V CB -1.470 30.232 31.823 -0.202 0.000 0.651 15 V HN 0.581 nan 8.190 nan 0.000 0.450 16 G N 0.431 109.352 108.800 0.202 0.000 2.418 16 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 16 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 16 G C 1.730 176.741 174.900 0.184 0.000 1.158 16 G CA 1.429 46.631 45.100 0.169 0.000 0.771 16 G HN 0.589 nan 8.290 nan 0.000 0.545 17 V N -0.953 119.097 119.914 0.226 0.000 2.626 17 V HA 0.141 4.260 4.120 -0.001 0.000 0.252 17 V C 2.880 179.027 176.094 0.088 0.000 1.067 17 V CA 1.760 64.160 62.300 0.167 0.000 1.081 17 V CB -0.917 31.051 31.823 0.242 0.000 0.686 17 V HN 0.393 nan 8.190 nan 0.000 0.468 18 A N 0.806 123.766 122.820 0.234 0.000 1.873 18 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 18 A C 2.334 179.957 177.584 0.065 0.000 1.186 18 A CA 2.037 54.184 52.037 0.183 0.000 0.616 18 A CB -0.580 18.797 19.000 0.628 0.000 0.823 18 A HN 0.574 nan 8.150 nan 0.000 0.442 19 K N -0.255 120.240 120.400 0.159 0.000 2.103 19 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 19 K C 2.253 178.853 176.600 -0.000 0.000 1.048 19 K CA 1.129 57.459 56.287 0.072 0.000 0.930 19 K CB -0.325 32.259 32.500 0.141 0.000 0.716 19 K HN 0.452 nan 8.250 nan 0.000 0.444 20 A N 0.955 123.777 122.820 0.004 0.000 1.933 20 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 20 A C 2.349 179.874 177.584 -0.099 0.000 1.175 20 A CA 1.277 53.297 52.037 -0.028 0.000 0.628 20 A CB -0.534 18.463 19.000 -0.005 0.000 0.814 20 A HN 0.071 nan 8.150 nan 0.000 0.444 21 V N 0.185 119.982 119.914 -0.194 0.000 2.358 21 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 21 V C 2.412 178.389 176.094 -0.195 0.000 1.047 21 V CA 1.967 64.074 62.300 -0.321 0.000 1.035 21 V CB -0.611 30.865 31.823 -0.578 0.000 0.658 21 V HN 0.577 nan 8.190 nan 0.000 0.452 22 I N -0.521 119.950 120.570 -0.166 0.000 2.179 22 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 22 I C 2.581 178.625 176.117 -0.122 0.000 1.088 22 I CA 1.335 62.541 61.300 -0.156 0.000 1.357 22 I CB -0.433 37.468 38.000 -0.166 0.000 1.051 22 I HN 0.205 nan 8.210 nan 0.000 0.409 23 K N 0.859 121.207 120.400 -0.086 0.000 2.147 23 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 23 K C 2.144 178.713 176.600 -0.052 0.000 1.049 23 K CA 1.237 57.489 56.287 -0.058 0.000 0.936 23 K CB -0.337 32.145 32.500 -0.031 0.000 0.722 23 K HN 0.390 nan 8.250 nan 0.000 0.446 24 R N 0.318 120.786 120.500 -0.053 0.000 2.075 24 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 24 R C 2.479 178.758 176.300 -0.035 0.000 1.126 24 R CA 1.070 57.156 56.100 -0.024 0.000 0.963 24 R CB -0.316 29.986 30.300 0.003 0.000 0.858 24 R HN 0.135 nan 8.270 nan 0.000 0.435 25 I N 0.030 120.553 120.570 -0.078 0.000 2.252 25 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 25 I C 0.868 176.911 176.117 -0.123 0.000 1.102 25 I CA 1.052 62.273 61.300 -0.133 0.000 1.385 25 I CB -0.041 37.780 38.000 -0.298 0.000 1.064 25 I HN 0.209 nan 8.210 nan 0.000 0.414 26 N N 0.064 118.696 118.700 -0.113 0.000 2.607 26 N HA 0.173 4.913 4.740 -0.001 0.000 0.271 26 N C -2.281 173.192 175.510 -0.062 0.000 1.142 26 N CA -1.271 51.728 53.050 -0.085 0.000 0.810 26 N CB 1.668 40.094 38.487 -0.102 0.000 1.306 26 N HN -0.247 nan 8.380 nan 0.000 0.536 27 P HA -0.054 nan 4.420 nan 0.000 0.221 27 P C 0.533 177.817 177.300 -0.027 0.000 1.145 27 P CA 1.072 64.155 63.100 -0.029 0.000 0.795 27 P CB 0.339 32.028 31.700 -0.019 0.000 0.775 28 S N -1.305 114.376 115.700 -0.032 0.000 2.593 28 S HA 0.244 4.714 4.470 -0.001 0.000 0.217 28 S C 1.021 175.600 174.600 -0.036 0.000 0.966 28 S CA -0.149 58.034 58.200 -0.029 0.000 0.914 28 S CB -0.454 62.729 63.200 -0.027 0.000 0.776 28 S HN 0.149 nan 8.310 nan 0.000 0.523 29 A N 2.039 124.830 122.820 -0.049 0.000 2.540 29 A HA 0.238 4.558 4.320 -0.001 0.000 0.239 29 A C 0.252 177.812 177.584 -0.039 0.000 1.061 29 A CA 0.072 52.074 52.037 -0.058 0.000 0.758 29 A CB 0.025 18.976 19.000 -0.083 0.000 0.991 29 A HN 0.230 nan 8.150 nan 0.000 0.502 30 E N 2.224 122.403 120.200 -0.035 0.000 2.073 30 E HA 0.478 4.828 4.350 -0.001 0.000 0.269 30 E C -1.019 175.582 176.600 0.000 0.000 0.917 30 E CA -0.095 56.299 56.400 -0.010 0.000 0.757 30 E CB 0.208 29.904 29.700 -0.007 0.000 1.111 30 E HN 0.467 nan 8.360 nan 0.000 0.410 31 I N 5.702 126.286 120.570 0.023 0.000 2.297 31 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 31 I C -0.368 175.825 176.117 0.126 0.000 1.033 31 I CA -0.703 60.630 61.300 0.056 0.000 1.253 31 I CB 0.716 38.757 38.000 0.068 0.000 1.396 31 I HN 0.383 nan 8.210 nan 0.000 0.476 32 I N 5.448 126.118 120.570 0.167 0.000 2.355 32 I HA 0.236 4.406 4.170 -0.001 0.000 0.288 32 I C -0.123 176.149 176.117 0.257 0.000 0.999 32 I CA -0.653 60.780 61.300 0.222 0.000 1.163 32 I CB 1.105 39.294 38.000 0.316 0.000 1.316 32 I HN 0.450 nan 8.210 nan 0.000 0.454 33 D N 6.835 127.367 120.400 0.220 0.000 2.383 33 D HA 0.210 4.849 4.640 -0.001 0.000 0.252 33 D C 1.366 177.710 176.300 0.073 0.000 1.166 33 D CA 0.064 54.148 54.000 0.141 0.000 0.879 33 D CB 2.183 43.071 40.800 0.147 0.000 1.164 33 D HN 0.384 nan 8.370 nan 0.000 0.462 34 I N 0.684 121.243 120.570 -0.018 0.000 2.339 34 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 34 I C 1.192 177.254 176.117 -0.093 0.000 1.096 34 I CA 0.848 62.166 61.300 0.030 0.000 1.408 34 I CB 0.424 38.448 38.000 0.040 0.000 1.092 34 I HN 0.349 nan 8.210 nan 0.000 0.423 35 T N -1.652 112.715 114.554 -0.312 0.000 3.121 35 T HA 0.171 4.520 4.350 -0.001 0.000 0.377 35 T C -0.830 173.495 174.700 -0.625 0.000 1.820 35 T CA -0.615 61.289 62.100 -0.327 0.000 1.098 35 T CB 0.388 69.163 68.868 -0.155 0.000 1.681 35 T HN 0.171 nan 8.240 nan 0.000 0.492 36 H N 2.014 120.972 119.070 -0.187 0.000 2.785 36 H HA 0.297 4.853 4.556 -0.001 0.000 0.268 36 H C 0.273 175.521 175.328 -0.133 0.000 1.153 36 H CA -0.180 55.721 56.048 -0.245 0.000 1.111 36 H CB 0.954 30.558 29.762 -0.265 0.000 1.633 36 H HN 0.482 nan 8.280 nan 0.000 0.576 37 E N 1.213 121.384 120.200 -0.048 0.000 2.496 37 E HA 0.132 4.481 4.350 -0.001 0.000 0.200 37 E C 0.406 176.974 176.600 -0.052 0.000 1.016 37 E CA -0.259 56.120 56.400 -0.034 0.000 0.962 37 E CB 0.904 30.583 29.700 -0.035 0.000 1.071 37 E HN 0.054 nan 8.360 nan 0.000 0.457 38 V N 2.225 122.098 119.914 -0.067 0.000 2.655 38 V HA -0.070 4.049 4.120 -0.001 0.000 0.300 38 V C 0.694 176.754 176.094 -0.057 0.000 1.044 38 V CA -0.060 62.205 62.300 -0.057 0.000 1.095 38 V CB 0.455 32.244 31.823 -0.058 0.000 0.952 38 V HN 0.114 nan 8.190 nan 0.000 0.485 39 E N 6.260 126.424 120.200 -0.060 0.000 2.481 39 E HA 0.094 4.443 4.350 -0.001 0.000 0.263 39 E C -2.362 174.146 176.600 -0.152 0.000 0.992 39 E CA -1.023 55.320 56.400 -0.094 0.000 0.938 39 E CB -0.208 29.449 29.700 -0.072 0.000 0.933 39 E HN 0.488 nan 8.360 nan 0.000 0.453 40 P HA -0.134 nan 4.420 nan 0.000 0.261 40 P C -0.530 176.375 177.300 -0.657 0.000 1.173 40 P CA 0.503 63.188 63.100 -0.693 0.000 0.760 40 P CB 0.106 31.130 31.700 -1.127 0.000 0.783 41 F N 0.146 120.165 119.950 0.115 0.000 2.825 41 F HA -0.246 4.280 4.527 -0.001 0.000 0.358 41 F C 0.807 176.674 175.800 0.111 0.000 0.639 41 F CA 0.252 58.342 58.000 0.151 0.000 1.153 41 F CB -2.561 36.472 39.000 0.056 0.000 1.610 41 F HN 0.326 nan 8.300 nan 0.000 0.305 42 N N 1.968 120.760 118.700 0.154 0.000 2.971 42 N HA 0.259 4.998 4.740 -0.001 0.000 0.294 42 N C 1.404 176.973 175.510 0.099 0.000 1.210 42 N CA 0.684 53.795 53.050 0.101 0.000 1.157 42 N CB 0.347 38.854 38.487 0.034 0.000 1.450 42 N HN 0.312 nan 8.380 nan 0.000 0.527 43 V N 1.279 121.282 119.914 0.148 0.000 2.407 43 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 43 V C 2.410 178.524 176.094 0.033 0.000 1.055 43 V CA 1.466 63.830 62.300 0.106 0.000 1.049 43 V CB -0.610 31.310 31.823 0.162 0.000 0.662 43 V HN 0.459 nan 8.190 nan 0.000 0.455 44 R N 1.087 121.608 120.500 0.035 0.000 2.080 44 R HA -0.263 4.076 4.340 -0.001 0.000 0.236 44 R C 2.458 178.767 176.300 0.014 0.000 1.137 44 R CA 2.406 58.505 56.100 -0.002 0.000 0.943 44 R CB -0.396 29.924 30.300 0.032 0.000 0.846 44 R HN 0.564 nan 8.270 nan 0.000 0.431 45 K N 0.436 120.868 120.400 0.052 0.000 2.057 45 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 45 K C 1.767 178.388 176.600 0.035 0.000 1.049 45 K CA 1.874 58.201 56.287 0.067 0.000 0.931 45 K CB -0.495 32.024 32.500 0.031 0.000 0.714 45 K HN 0.290 nan 8.250 nan 0.000 0.440 46 A N 0.408 123.230 122.820 0.002 0.000 1.933 46 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 46 A C 2.244 179.798 177.584 -0.050 0.000 1.175 46 A CA 2.308 54.331 52.037 -0.023 0.000 0.628 46 A CB -1.133 17.853 19.000 -0.024 0.000 0.814 46 A HN 0.596 nan 8.150 nan 0.000 0.444 47 S N -0.974 114.668 115.700 -0.098 0.000 2.399 47 S HA -0.227 4.243 4.470 -0.001 0.000 0.231 47 S C 1.891 176.377 174.600 -0.189 0.000 1.022 47 S CA 1.411 59.501 58.200 -0.183 0.000 0.983 47 S CB -0.772 62.272 63.200 -0.261 0.000 0.803 47 S HN 0.679 nan 8.310 nan 0.000 0.480 48 H N 0.800 119.841 119.070 -0.048 0.000 2.372 48 H HA 0.177 4.733 4.556 -0.001 0.000 0.301 48 H C 2.470 177.785 175.328 -0.020 0.000 1.065 48 H CA 1.456 57.477 56.048 -0.045 0.000 1.364 48 H CB -0.544 29.156 29.762 -0.104 0.000 1.406 48 H HN 0.314 nan 8.280 nan 0.000 0.521 49 V N 1.561 121.528 119.914 0.088 0.000 2.295 49 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 49 V C 2.725 178.835 176.094 0.028 0.000 1.049 49 V CA 1.463 63.787 62.300 0.040 0.000 1.024 49 V CB -0.758 31.070 31.823 0.008 0.000 0.648 49 V HN 0.170 nan 8.190 nan 0.000 0.447 50 L N -0.251 120.971 121.223 -0.002 0.000 1.990 50 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 50 L C 2.356 179.213 176.870 -0.021 0.000 1.072 50 L CA 2.490 57.305 54.840 -0.042 0.000 0.755 50 L CB -1.052 40.957 42.059 -0.085 0.000 0.889 50 L HN 0.481 nan 8.230 nan 0.000 0.432 51 Y N 0.688 120.924 120.300 -0.106 0.000 2.097 51 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 51 Y C 2.706 178.639 175.900 0.054 0.000 1.152 51 Y CA 2.190 60.239 58.100 -0.085 0.000 1.136 51 Y CB -0.502 37.882 38.460 -0.127 0.000 0.975 51 Y HN 0.194 nan 8.280 nan 0.000 0.498 52 R N 0.046 120.442 120.500 -0.175 0.000 2.105 52 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 52 R C 2.504 178.772 176.300 -0.053 0.000 1.135 52 R CA 1.392 57.379 56.100 -0.188 0.000 0.967 52 R CB -0.698 29.607 30.300 0.008 0.000 0.861 52 R HN 0.471 nan 8.270 nan 0.000 0.442 53 A N 0.973 123.824 122.820 0.052 0.000 1.929 53 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 53 A C 2.193 180.007 177.584 0.383 0.000 1.176 53 A CA 1.502 53.669 52.037 0.217 0.000 0.628 53 A CB -0.461 18.687 19.000 0.248 0.000 0.816 53 A HN 0.420 nan 8.150 nan 0.000 0.444 54 S N 0.262 116.092 115.700 0.217 0.000 2.442 54 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 54 S C 1.737 176.587 174.600 0.417 0.000 1.007 54 S CA 1.321 59.720 58.200 0.332 0.000 0.965 54 S CB -0.771 62.460 63.200 0.053 0.000 0.773 54 S HN 0.455 nan 8.310 nan 0.000 0.504 55 L N 1.088 122.444 121.223 0.222 0.000 2.265 55 L HA -0.043 4.297 4.340 -0.001 0.000 0.215 55 L C 1.413 178.385 176.870 0.171 0.000 1.117 55 L CA 1.212 56.153 54.840 0.169 0.000 0.782 55 L CB -0.398 41.658 42.059 -0.005 0.000 0.914 55 L HN 0.316 nan 8.230 nan 0.000 0.441 56 D N -1.317 119.206 120.400 0.205 0.000 2.395 56 D HA 0.156 4.795 4.640 -0.001 0.000 0.213 56 D C -0.013 176.292 176.300 0.009 0.000 1.110 56 D CA 0.149 54.198 54.000 0.082 0.000 0.835 56 D CB 0.446 41.248 40.800 0.003 0.000 0.965 56 D HN 0.081 nan 8.370 nan 0.000 0.505 57 F N 2.253 122.291 119.950 0.146 0.000 2.422 57 F HA 0.308 4.834 4.527 -0.001 0.000 0.333 57 F C -1.609 174.237 175.800 0.076 0.000 1.095 57 F CA -2.040 56.031 58.000 0.119 0.000 1.038 57 F CB 1.394 40.523 39.000 0.216 0.000 1.156 57 F HN -0.221 nan 8.300 nan 0.000 0.483 58 P HA 0.145 nan 4.420 nan 0.000 0.274 58 P C -2.755 174.602 177.300 0.094 0.000 1.256 58 P CA -1.333 61.821 63.100 0.089 0.000 0.795 58 P CB 0.042 31.765 31.700 0.038 0.000 1.038 59 P HA -0.020 nan 4.420 nan 0.000 0.272 59 P C 0.053 177.387 177.300 0.056 0.000 1.230 59 P CA 0.323 63.445 63.100 0.037 0.000 0.788 59 P CB 0.144 31.853 31.700 0.016 0.000 0.949 60 S N -2.395 113.363 115.700 0.097 0.000 3.084 60 S HA -0.115 4.354 4.470 -0.001 0.000 0.277 60 S C 0.474 175.116 174.600 0.069 0.000 1.295 60 S CA 1.298 59.605 58.200 0.178 0.000 1.170 60 S CB -2.130 61.133 63.200 0.106 0.000 1.412 60 S HN 0.718 nan 8.310 nan 0.000 0.669 61 T N 2.042 116.583 114.554 -0.021 0.000 2.919 61 T HA 0.395 4.744 4.350 -0.001 0.000 0.302 61 T C 0.304 174.784 174.700 -0.367 0.000 1.031 61 T CA 0.016 61.961 62.100 -0.258 0.000 1.127 61 T CB 1.098 69.688 68.868 -0.464 0.000 0.952 61 T HN 0.114 nan 8.240 nan 0.000 0.540 62 V N 4.889 124.542 119.914 -0.434 0.000 2.328 62 V HA 0.373 4.492 4.120 -0.001 0.000 0.278 62 V C -0.494 175.299 176.094 -0.501 0.000 1.021 62 V CA -0.697 61.404 62.300 -0.332 0.000 0.838 62 V CB 0.159 31.852 31.823 -0.216 0.000 0.999 62 V HN 0.716 nan 8.190 nan 0.000 0.447 63 F N 5.236 124.996 119.950 -0.316 0.000 2.404 63 F HA 0.503 5.029 4.527 -0.001 0.000 0.345 63 F C 0.016 175.754 175.800 -0.102 0.000 1.110 63 F CA -0.592 57.252 58.000 -0.259 0.000 1.130 63 F CB 1.404 40.221 39.000 -0.305 0.000 1.129 63 F HN 0.307 nan 8.300 nan 0.000 0.500 64 L N 5.691 126.957 121.223 0.071 0.000 2.283 64 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 64 L C -1.062 175.889 176.870 0.136 0.000 1.033 64 L CA -0.476 54.390 54.840 0.043 0.000 0.848 64 L CB 0.714 42.672 42.059 -0.168 0.000 1.226 64 L HN 0.338 nan 8.230 nan 0.000 0.429 65 V N 5.959 125.910 119.914 0.061 0.000 2.313 65 V HA 0.432 4.552 4.120 -0.001 0.000 0.278 65 V C -0.292 175.726 176.094 -0.127 0.000 1.017 65 V CA -0.586 61.716 62.300 0.002 0.000 0.823 65 V CB 1.360 33.199 31.823 0.027 0.000 1.010 65 V HN 0.437 nan 8.190 nan 0.000 0.443 66 V N 5.459 125.317 119.914 -0.094 0.000 2.320 66 V HA 0.380 4.499 4.120 -0.001 0.000 0.268 66 V C -0.252 175.874 176.094 0.054 0.000 1.021 66 V CA -0.408 61.868 62.300 -0.039 0.000 0.813 66 V CB 1.531 33.504 31.823 0.249 0.000 1.054 66 V HN 0.563 nan 8.190 nan 0.000 0.444 67 V N 3.086 123.029 119.914 0.049 0.000 2.340 67 V HA 0.458 4.578 4.120 -0.001 0.000 0.277 67 V C -0.633 175.541 176.094 0.133 0.000 1.017 67 V CA -0.154 62.227 62.300 0.136 0.000 0.820 67 V CB 1.649 33.527 31.823 0.091 0.000 1.028 67 V HN 0.825 nan 8.190 nan 0.000 0.436 68 D N 2.790 123.307 120.400 0.195 0.000 2.513 68 D HA 0.206 4.846 4.640 -0.001 0.000 0.295 68 D C 0.931 177.249 176.300 0.030 0.000 1.202 68 D CA -0.532 53.498 54.000 0.050 0.000 0.849 68 D CB 0.540 41.420 40.800 0.134 0.000 1.116 68 D HN 0.524 nan 8.370 nan 0.000 0.502 69 Y N 0.158 120.537 120.300 0.132 0.000 2.315 69 Y HA 0.117 4.666 4.550 -0.001 0.000 0.288 69 Y C 1.737 177.614 175.900 -0.038 0.000 1.154 69 Y CA 1.094 59.196 58.100 0.003 0.000 1.229 69 Y CB -0.491 37.885 38.460 -0.140 0.000 0.980 69 Y HN 0.209 nan 8.280 nan 0.000 0.540 70 G N 1.295 109.824 108.800 -0.451 0.000 3.383 70 G HA2 0.173 4.132 3.960 -0.001 0.000 0.251 70 G HA3 0.173 4.132 3.960 -0.001 0.000 0.251 70 G C -0.175 174.658 174.900 -0.112 0.000 1.203 70 G CA 0.030 45.001 45.100 -0.214 0.000 0.852 70 G HN 0.289 nan 8.290 nan 0.000 0.531 71 V N 0.507 120.367 119.914 -0.091 0.000 2.617 71 V HA 0.407 4.526 4.120 -0.001 0.000 0.304 71 V C 1.523 177.495 176.094 -0.203 0.000 1.040 71 V CA 1.834 64.045 62.300 -0.147 0.000 1.149 71 V CB 0.632 32.379 31.823 -0.127 0.000 0.914 71 V HN 1.127 nan 8.190 nan 0.000 0.487 72 G N 3.576 112.191 108.800 -0.309 0.000 2.176 72 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 72 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 72 G C 0.345 175.251 174.900 0.010 0.000 0.979 72 G CA 0.896 45.944 45.100 -0.088 0.000 0.641 72 G HN 1.598 nan 8.290 nan 0.000 0.530 73 T N -2.126 112.430 114.554 0.004 0.000 2.892 73 T HA 0.647 4.996 4.350 -0.001 0.000 0.280 73 T C 1.839 176.567 174.700 0.046 0.000 1.004 73 T CA 0.955 63.065 62.100 0.015 0.000 0.950 73 T CB 1.126 69.997 68.868 0.005 0.000 1.309 73 T HN 1.100 nan 8.240 nan 0.000 0.592 74 S N -0.734 114.988 115.700 0.037 0.000 2.603 74 S HA -0.023 4.446 4.470 -0.001 0.000 0.229 74 S C 0.886 175.521 174.600 0.057 0.000 0.972 74 S CA -0.297 57.931 58.200 0.047 0.000 0.935 74 S CB -0.911 62.309 63.200 0.034 0.000 0.769 74 S HN 0.932 nan 8.310 nan 0.000 0.536 75 R N 1.994 122.526 120.500 0.053 0.000 2.640 75 R HA 0.251 4.591 4.340 -0.001 0.000 0.270 75 R C -0.466 175.892 176.300 0.097 0.000 1.024 75 R CA -0.074 56.061 56.100 0.059 0.000 1.085 75 R CB -0.077 30.238 30.300 0.025 0.000 0.963 75 R HN 0.158 nan 8.270 nan 0.000 0.426 76 K N 1.529 121.993 120.400 0.106 0.000 2.202 76 K HA 0.405 4.724 4.320 -0.001 0.000 0.264 76 K C -0.424 176.293 176.600 0.194 0.000 1.010 76 K CA -0.238 56.128 56.287 0.131 0.000 0.940 76 K CB 1.362 33.933 32.500 0.118 0.000 0.983 76 K HN 0.769 nan 8.250 nan 0.000 0.475 77 A N 3.497 126.436 122.820 0.199 0.000 2.271 77 A HA 0.572 4.891 4.320 -0.001 0.000 0.317 77 A C -0.258 177.487 177.584 0.268 0.000 1.245 77 A CA -0.742 51.479 52.037 0.307 0.000 0.857 77 A CB -0.104 18.910 19.000 0.023 0.000 1.175 77 A HN 0.792 nan 8.150 nan 0.000 0.512 78 I N -0.130 120.636 120.570 0.326 0.000 3.145 78 I HA 0.921 5.090 4.170 -0.001 0.000 0.313 78 I C -0.998 175.263 176.117 0.240 0.000 1.122 78 I CA -1.103 60.334 61.300 0.230 0.000 0.987 78 I CB 2.002 40.104 38.000 0.171 0.000 1.236 78 I HN 0.322 nan 8.210 nan 0.000 0.453 82 T N 0.487 115.035 114.554 -0.011 0.000 2.847 82 T HA 0.309 4.658 4.350 -0.001 0.000 0.279 82 T C 1.006 175.684 174.700 -0.035 0.000 0.984 82 T CA -0.813 61.311 62.100 0.039 0.000 0.988 82 T CB 1.307 70.298 68.868 0.206 0.000 1.040 82 T HN 0.572 nan 8.240 nan 0.000 0.528 83 K N 0.538 120.945 120.400 0.012 0.000 2.515 83 K HA -0.055 4.264 4.320 -0.001 0.000 0.196 83 K C 1.428 178.007 176.600 -0.037 0.000 1.038 83 K CA 1.092 57.377 56.287 -0.004 0.000 0.967 83 K CB -0.378 32.142 32.500 0.034 0.000 0.780 83 K HN 0.787 nan 8.250 nan 0.000 0.483 84 N N 0.038 118.676 118.700 -0.102 0.000 2.276 84 N HA -0.026 4.713 4.740 -0.001 0.000 0.212 84 N C -0.803 174.618 175.510 -0.149 0.000 1.127 84 N CA -0.179 52.775 53.050 -0.161 0.000 0.834 84 N CB 0.381 38.637 38.487 -0.384 0.000 1.014 84 N HN -0.141 nan 8.380 nan 0.000 0.491 85 D N 0.118 120.428 120.400 -0.150 0.000 2.870 85 D HA -0.164 4.475 4.640 -0.001 0.000 0.228 85 D C -0.668 175.481 176.300 -0.251 0.000 1.147 85 D CA 0.943 54.829 54.000 -0.191 0.000 0.757 85 D CB -1.247 39.515 40.800 -0.063 0.000 1.091 85 D HN 0.642 nan 8.370 nan 0.000 0.429 86 Q N -0.939 118.705 119.800 -0.260 0.000 2.248 86 Q HA 0.630 4.969 4.340 -0.001 0.000 0.263 86 Q C -0.469 175.295 176.000 -0.393 0.000 1.007 86 Q CA -0.647 55.045 55.803 -0.184 0.000 0.877 86 Q CB 1.472 30.200 28.738 -0.016 0.000 1.315 86 Q HN 0.182 nan 8.270 nan 0.000 0.454 87 Y N 0.206 120.363 120.300 -0.238 0.000 2.446 87 Y HA 0.508 5.058 4.550 -0.001 0.000 0.345 87 Y C -0.913 174.771 175.900 -0.360 0.000 0.984 87 Y CA -0.752 57.262 58.100 -0.143 0.000 1.058 87 Y CB 1.353 39.772 38.460 -0.068 0.000 1.220 87 Y HN 0.437 nan 8.280 nan 0.000 0.455 88 F N 1.720 121.830 119.950 0.267 0.000 2.536 88 F HA 0.553 5.080 4.527 -0.001 0.000 0.322 88 F C -0.821 175.065 175.800 0.144 0.000 1.144 88 F CA -1.184 56.936 58.000 0.199 0.000 0.924 88 F CB 1.529 40.575 39.000 0.077 0.000 1.181 88 F HN 0.057 nan 8.300 nan 0.000 0.438 89 V N 3.561 123.630 119.914 0.258 0.000 2.333 89 V HA 0.872 4.991 4.120 -0.001 0.000 0.274 89 V C -0.041 176.103 176.094 0.083 0.000 1.028 89 V CA -0.286 62.144 62.300 0.217 0.000 0.851 89 V CB 0.660 32.606 31.823 0.204 0.000 1.000 89 V HN 0.938 nan 8.190 nan 0.000 0.456 90 A N 7.330 130.171 122.820 0.036 0.000 2.586 90 A HA 0.919 5.239 4.320 -0.001 0.000 0.290 90 A C -3.194 174.302 177.584 -0.145 0.000 1.086 90 A CA -1.288 50.586 52.037 -0.272 0.000 0.665 90 A CB 1.914 20.852 19.000 -0.104 0.000 1.279 90 A HN 0.499 nan 8.150 nan 0.000 0.423 91 P HA 0.207 nan 4.420 nan 0.000 0.275 91 P C -0.960 176.379 177.300 0.066 0.000 1.228 91 P CA 0.223 63.373 63.100 0.084 0.000 0.786 91 P CB 0.782 32.487 31.700 0.007 0.000 0.927 92 D N 2.288 122.759 120.400 0.118 0.000 2.713 92 D HA 0.008 4.648 4.640 -0.001 0.000 0.229 92 D C 0.321 176.662 176.300 0.068 0.000 1.136 92 D CA -0.158 53.905 54.000 0.105 0.000 1.010 92 D CB -1.193 39.686 40.800 0.132 0.000 1.084 92 D HN 0.190 nan 8.370 nan 0.000 0.495 93 N N 1.139 119.860 118.700 0.035 0.000 2.241 93 N HA 0.193 4.932 4.740 -0.001 0.000 0.238 93 N C 1.216 176.763 175.510 0.062 0.000 1.244 93 N CA -0.033 53.030 53.050 0.022 0.000 0.880 93 N CB 0.515 38.949 38.487 -0.089 0.000 1.179 93 N HN 0.237 nan 8.380 nan 0.000 0.513 94 G N -0.383 108.458 108.800 0.068 0.000 2.195 94 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 94 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 94 G C 0.721 175.623 174.900 0.003 0.000 0.984 94 G CA 0.234 45.369 45.100 0.060 0.000 0.633 94 G HN 0.404 nan 8.290 nan 0.000 0.525 95 V N 0.900 120.806 119.914 -0.014 0.000 2.720 95 V HA 0.115 4.235 4.120 -0.001 0.000 0.256 95 V C 2.199 178.217 176.094 -0.126 0.000 1.082 95 V CA 2.343 64.609 62.300 -0.057 0.000 1.101 95 V CB -0.147 31.648 31.823 -0.046 0.000 0.693 95 V HN 0.502 nan 8.190 nan 0.000 0.479 96 L N -0.479 120.658 121.223 -0.143 0.000 2.629 96 L HA 0.072 4.411 4.340 -0.001 0.000 0.230 96 L C 2.086 178.794 176.870 -0.271 0.000 1.151 96 L CA 0.312 54.982 54.840 -0.283 0.000 0.924 96 L CB -0.576 41.281 42.059 -0.337 0.000 1.137 96 L HN 0.260 nan 8.230 nan 0.000 0.457 97 T N 0.293 114.762 114.554 -0.143 0.000 2.635 97 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 97 T C 2.059 176.645 174.700 -0.190 0.000 1.040 97 T CA 1.647 63.700 62.100 -0.078 0.000 1.156 97 T CB -0.071 68.758 68.868 -0.064 0.000 0.863 97 T HN 0.155 nan 8.240 nan 0.000 0.430 98 V N 2.136 121.880 119.914 -0.283 0.000 2.307 98 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 98 V C 2.860 178.658 176.094 -0.493 0.000 1.045 98 V CA 1.812 63.889 62.300 -0.372 0.000 1.024 98 V CB -1.185 30.423 31.823 -0.358 0.000 0.651 98 V HN 0.532 nan 8.190 nan 0.000 0.449 99 V N -0.320 119.317 119.914 -0.461 0.000 2.407 99 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 99 V C 2.551 178.412 176.094 -0.387 0.000 1.055 99 V CA 1.858 63.853 62.300 -0.510 0.000 1.049 99 V CB -1.556 29.875 31.823 -0.654 0.000 0.662 99 V HN 0.393 nan 8.190 nan 0.000 0.455 100 A N 0.429 123.027 122.820 -0.370 0.000 1.877 100 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 100 A C 2.335 179.834 177.584 -0.142 0.000 1.186 100 A CA 2.182 54.062 52.037 -0.261 0.000 0.620 100 A CB -0.718 18.072 19.000 -0.350 0.000 0.822 100 A HN 0.699 nan 8.150 nan 0.000 0.443 101 E N -0.672 119.430 120.200 -0.163 0.000 2.028 101 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 101 E C 1.953 178.442 176.600 -0.185 0.000 0.988 101 E CA 1.244 57.565 56.400 -0.132 0.000 0.799 101 E CB -0.064 29.552 29.700 -0.140 0.000 0.755 101 E HN 0.523 nan 8.360 nan 0.000 0.447 102 E N -0.343 119.634 120.200 -0.373 0.000 2.106 102 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 102 E C 1.789 178.273 176.600 -0.194 0.000 0.984 102 E CA 1.056 57.199 56.400 -0.429 0.000 0.806 102 E CB -0.119 28.991 29.700 -0.984 0.000 0.750 102 E HN 0.467 nan 8.360 nan 0.000 0.458 103 Y N -0.362 119.903 120.300 -0.059 0.000 2.503 103 Y HA 0.359 4.909 4.550 -0.001 0.000 0.277 103 Y C 1.302 177.197 175.900 -0.009 0.000 1.102 103 Y CA 0.362 58.467 58.100 0.008 0.000 1.261 103 Y CB 0.233 38.722 38.460 0.049 0.000 1.096 103 Y HN 0.013 nan 8.280 nan 0.000 0.546 104 G N 0.178 109.041 108.800 0.104 0.000 2.719 104 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.686 104 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.686 104 G C -1.290 173.637 174.900 0.044 0.000 1.201 104 G CA -0.727 44.409 45.100 0.060 0.000 0.768 104 G HN 0.020 nan 8.290 nan 0.000 0.629 105 V N 2.064 121.990 119.914 0.020 0.000 2.370 105 V HA 0.619 4.739 4.120 -0.001 0.000 0.279 105 V C 1.346 177.449 176.094 0.015 0.000 1.029 105 V CA 0.623 62.919 62.300 -0.006 0.000 0.870 105 V CB 0.834 32.638 31.823 -0.032 0.000 0.984 105 V HN 1.825 nan 8.190 nan 0.000 0.451 106 A N 4.060 126.882 122.820 0.004 0.000 1.911 106 A HA 0.280 4.600 4.320 -0.001 0.000 0.212 106 A C 0.756 178.354 177.584 0.022 0.000 1.189 106 A CA 0.672 52.714 52.037 0.008 0.000 0.639 106 A CB 0.196 19.186 19.000 -0.015 0.000 0.839 106 A HN 0.802 nan 8.150 nan 0.000 0.449 107 E N -1.359 118.855 120.200 0.024 0.000 2.388 107 E HA 0.546 4.896 4.350 -0.001 0.000 0.282 107 E C -2.095 174.540 176.600 0.058 0.000 1.026 107 E CA -0.551 55.878 56.400 0.048 0.000 0.820 107 E CB 1.280 31.016 29.700 0.060 0.000 1.226 107 E HN 0.233 nan 8.360 nan 0.000 0.432 108 I N 2.981 123.593 120.570 0.070 0.000 2.498 108 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 108 I C -0.409 175.764 176.117 0.094 0.000 1.032 108 I CA -0.957 60.391 61.300 0.081 0.000 1.073 108 I CB 1.692 39.740 38.000 0.080 0.000 1.251 108 I HN 0.257 nan 8.210 nan 0.000 0.426 109 R N 4.064 124.629 120.500 0.108 0.000 2.599 109 R HA 0.426 4.765 4.340 -0.001 0.000 0.295 109 R C -0.766 175.601 176.300 0.112 0.000 0.963 109 R CA -0.820 55.341 56.100 0.102 0.000 0.883 109 R CB 2.424 32.787 30.300 0.104 0.000 1.171 109 R HN 0.640 nan 8.270 nan 0.000 0.450 110 E N 2.544 122.803 120.200 0.098 0.000 2.301 110 E HA 0.219 4.569 4.350 -0.001 0.000 0.275 110 E C -0.336 176.326 176.600 0.105 0.000 1.030 110 E CA -0.534 55.929 56.400 0.106 0.000 0.852 110 E CB 0.885 30.638 29.700 0.088 0.000 1.060 110 E HN 0.416 nan 8.360 nan 0.000 0.401 111 I N 4.818 125.461 120.570 0.122 0.000 2.347 111 I HA 0.017 4.186 4.170 -0.001 0.000 0.294 111 I C 0.595 176.793 176.117 0.135 0.000 1.090 111 I CA 0.591 61.969 61.300 0.131 0.000 1.314 111 I CB 0.310 38.383 38.000 0.122 0.000 1.423 111 I HN 0.672 nan 8.210 nan 0.000 0.503 112 E N 2.928 123.180 120.200 0.087 0.000 2.500 112 E HA 0.036 4.385 4.350 -0.001 0.000 0.217 112 E C 0.337 176.885 176.600 -0.087 0.000 0.848 112 E CA -0.198 56.220 56.400 0.031 0.000 1.217 112 E CB 0.372 30.081 29.700 0.015 0.000 1.217 112 E HN 0.444 nan 8.360 nan 0.000 0.573 113 N N 2.429 121.074 118.700 -0.092 0.000 2.406 113 N HA 0.012 4.751 4.740 -0.001 0.000 0.269 113 N C 0.486 175.727 175.510 -0.448 0.000 1.210 113 N CA 0.188 53.120 53.050 -0.197 0.000 0.966 113 N CB 0.274 38.687 38.487 -0.124 0.000 1.293 113 N HN 0.097 nan 8.380 nan 0.000 0.491 114 R N 1.541 121.639 120.500 -0.670 0.000 2.285 114 R HA -0.034 4.305 4.340 -0.001 0.000 0.213 114 R C 0.617 176.499 176.300 -0.696 0.000 1.068 114 R CA 0.647 56.024 56.100 -1.206 0.000 1.004 114 R CB 0.280 30.078 30.300 -0.837 0.000 0.873 114 R HN 0.493 nan 8.270 nan 0.000 0.467 115 E N 0.688 120.657 120.200 -0.386 0.000 2.418 115 E HA -0.084 4.265 4.350 -0.001 0.000 0.197 115 E C 1.558 178.041 176.600 -0.196 0.000 1.026 115 E CA 0.727 56.986 56.400 -0.235 0.000 0.862 115 E CB 0.103 29.688 29.700 -0.191 0.000 0.799 115 E HN 0.409 nan 8.360 nan 0.000 0.518 116 L N 0.077 121.184 121.223 -0.194 0.000 2.591 116 L HA 0.091 4.430 4.340 -0.001 0.000 0.228 116 L C 0.446 177.521 176.870 0.342 0.000 1.133 116 L CA -0.171 54.639 54.840 -0.050 0.000 0.880 116 L CB -0.072 41.983 42.059 -0.007 0.000 1.033 116 L HN -0.084 nan 8.230 nan 0.000 0.450 117 F N -1.051 118.899 119.950 0.000 0.000 2.403 117 F HA 0.008 4.534 4.527 -0.001 0.000 0.320 117 F C 1.353 177.207 175.800 0.089 0.000 1.176 117 F CA -1.078 56.931 58.000 0.015 0.000 1.206 117 F CB 0.013 38.979 39.000 -0.057 0.000 1.235 117 F HN -0.133 nan 8.300 nan 0.000 0.565 118 Y N 1.037 121.413 120.300 0.127 0.000 2.243 118 Y HA 0.122 4.672 4.550 -0.001 0.000 0.293 118 Y C 0.209 176.137 175.900 0.046 0.000 1.124 118 Y CA 1.146 59.273 58.100 0.046 0.000 1.159 118 Y CB 0.116 38.551 38.460 -0.040 0.000 1.008 118 Y HN 0.355 nan 8.280 nan 0.000 0.527 119 K N 0.243 120.547 120.400 -0.159 0.000 2.385 119 K HA 0.272 4.591 4.320 -0.001 0.000 0.248 119 K C 0.486 177.064 176.600 -0.036 0.000 0.955 119 K CA -0.836 55.296 56.287 -0.257 0.000 0.816 119 K CB 2.528 34.820 32.500 -0.347 0.000 1.250 119 K HN -0.163 nan 8.250 nan 0.000 0.434 120 K N 0.590 120.954 120.400 -0.060 0.000 2.148 120 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 120 K C 0.138 176.747 176.600 0.015 0.000 1.050 120 K CA 1.012 57.290 56.287 -0.016 0.000 0.942 120 K CB 0.101 32.574 32.500 -0.045 0.000 0.724 120 K HN 0.404 nan 8.250 nan 0.000 0.446 121 N N 2.055 120.737 118.700 -0.030 0.000 2.936 121 N HA 0.215 4.954 4.740 -0.001 0.000 0.243 121 N C -2.767 172.693 175.510 -0.084 0.000 1.149 121 N CA -1.154 51.874 53.050 -0.037 0.000 0.914 121 N CB 1.300 39.750 38.487 -0.060 0.000 1.179 121 N HN -0.045 nan 8.380 nan 0.000 0.502 122 P HA -0.032 nan 4.420 nan 0.000 0.265 122 P C 0.440 177.653 177.300 -0.145 0.000 1.193 122 P CA 0.073 63.102 63.100 -0.118 0.000 0.765 122 P CB 0.531 32.088 31.700 -0.239 0.000 0.823 123 S N 1.895 117.530 115.700 -0.109 0.000 2.572 123 S HA 0.047 4.516 4.470 -0.001 0.000 0.267 123 S C 0.639 175.231 174.600 -0.013 0.000 1.361 123 S CA 0.000 58.096 58.200 -0.174 0.000 1.009 123 S CB -0.072 63.132 63.200 0.006 0.000 0.888 123 S HN 0.215 nan 8.310 nan 0.000 0.553 124 F N 0.483 120.504 119.950 0.118 0.000 2.569 124 F HA 0.153 4.679 4.527 -0.001 0.000 0.295 124 F C 2.370 178.133 175.800 -0.062 0.000 1.115 124 F CA 0.639 58.687 58.000 0.080 0.000 1.450 124 F CB -0.888 38.137 39.000 0.040 0.000 1.107 124 F HN 0.801 nan 8.300 nan 0.000 0.563 125 T N -4.368 110.258 114.554 0.119 0.000 3.145 125 T HA 0.195 4.544 4.350 -0.001 0.000 0.281 125 T C 0.073 174.791 174.700 0.029 0.000 1.003 125 T CA 0.044 62.147 62.100 0.004 0.000 0.901 125 T CB -0.392 68.473 68.868 -0.005 0.000 1.112 125 T HN 0.010 nan 8.240 nan 0.000 0.535 126 F N 2.365 122.260 119.950 -0.092 0.000 2.566 126 F HA 0.416 4.942 4.527 -0.001 0.000 0.347 126 F C 0.396 176.249 175.800 0.088 0.000 1.515 126 F CA -2.014 55.919 58.000 -0.112 0.000 1.103 126 F CB 0.004 38.883 39.000 -0.201 0.000 1.385 126 F HN 0.054 nan 8.300 nan 0.000 0.560 127 H N 0.482 119.641 119.070 0.148 0.000 2.489 127 H HA 0.018 4.573 4.556 -0.001 0.000 0.293 127 H C 2.372 177.750 175.328 0.082 0.000 1.066 127 H CA 0.993 57.018 56.048 -0.039 0.000 1.305 127 H CB -0.467 29.232 29.762 -0.105 0.000 1.386 127 H HN 0.514 nan 8.280 nan 0.000 0.551 128 G N 0.471 109.584 108.800 0.522 0.000 2.476 128 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 128 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 128 G C 1.881 176.848 174.900 0.112 0.000 1.164 128 G CA 0.973 46.468 45.100 0.658 0.000 0.768 128 G HN 0.393 nan 8.290 nan 0.000 0.560 129 R N 0.004 120.078 120.500 -0.711 0.000 2.080 129 R HA -0.008 4.332 4.340 -0.001 0.000 0.222 129 R C 1.560 177.645 176.300 -0.358 0.000 1.107 129 R CA 1.350 57.002 56.100 -0.746 0.000 0.980 129 R CB -0.063 29.370 30.300 -1.446 0.000 0.879 129 R HN 0.185 nan 8.270 nan 0.000 0.439 130 D N -0.452 119.780 120.400 -0.280 0.000 2.348 130 D HA 0.059 4.698 4.640 -0.001 0.000 0.211 130 D C 1.471 177.562 176.300 -0.347 0.000 0.998 130 D CA 0.797 54.712 54.000 -0.142 0.000 0.873 130 D CB 0.583 41.296 40.800 -0.145 0.000 0.925 130 D HN 0.368 nan 8.370 nan 0.000 0.524 131 I N -1.750 118.549 120.570 -0.452 0.000 4.079 131 I HA -0.004 4.165 4.170 -0.001 0.000 0.276 131 I C 1.274 177.193 176.117 -0.329 0.000 1.146 131 I CA -0.048 60.833 61.300 -0.699 0.000 1.324 131 I CB 0.144 37.410 38.000 -1.224 0.000 1.638 131 I HN -0.241 nan 8.210 nan 0.000 0.436 132 F N 2.121 122.024 119.950 -0.078 0.000 2.075 132 F HA -0.115 4.412 4.527 -0.001 0.000 0.297 132 F C 2.718 178.506 175.800 -0.020 0.000 1.113 132 F CA 1.692 59.697 58.000 0.008 0.000 1.218 132 F CB -1.049 38.009 39.000 0.097 0.000 0.984 132 F HN 0.010 nan 8.300 nan 0.000 0.472 133 A N 0.768 123.672 122.820 0.141 0.000 1.865 133 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 133 A C -0.005 177.548 177.584 -0.051 0.000 1.191 133 A CA 1.903 53.923 52.037 -0.027 0.000 0.623 133 A CB -2.214 16.738 19.000 -0.079 0.000 0.826 133 A HN 0.267 nan 8.150 nan 0.000 0.444 134 P HA -0.096 nan 4.420 nan 0.000 0.217 134 P C 1.643 179.013 177.300 0.118 0.000 1.150 134 P CA 1.459 64.572 63.100 0.022 0.000 0.832 134 P CB -0.252 31.526 31.700 0.130 0.000 0.787 135 V N 0.948 120.954 119.914 0.152 0.000 2.343 135 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 135 V C 2.874 179.032 176.094 0.107 0.000 1.051 135 V CA 2.234 64.645 62.300 0.185 0.000 1.036 135 V CB -1.680 30.242 31.823 0.166 0.000 0.654 135 V HN 0.101 nan 8.190 nan 0.000 0.451 136 A N -0.029 122.822 122.820 0.052 0.000 1.908 136 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 136 A C 2.425 179.962 177.584 -0.079 0.000 1.181 136 A CA 2.222 54.246 52.037 -0.023 0.000 0.627 136 A CB -0.799 18.159 19.000 -0.070 0.000 0.818 136 A HN 0.583 nan 8.150 nan 0.000 0.445 137 A N -1.226 121.527 122.820 -0.111 0.000 1.902 137 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 137 A C 2.088 179.565 177.584 -0.180 0.000 1.181 137 A CA 1.626 53.555 52.037 -0.180 0.000 0.623 137 A CB -0.899 17.950 19.000 -0.251 0.000 0.818 137 A HN 0.665 nan 8.150 nan 0.000 0.443 138 H N -0.312 118.733 119.070 -0.042 0.000 2.326 138 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 138 H C 2.151 177.437 175.328 -0.070 0.000 1.081 138 H CA 1.660 57.684 56.048 -0.040 0.000 1.334 138 H CB -0.364 29.389 29.762 -0.015 0.000 1.385 138 H HN 0.411 nan 8.280 nan 0.000 0.504 139 L N 0.419 121.661 121.223 0.031 0.000 2.017 139 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 139 L C 1.313 178.092 176.870 -0.152 0.000 1.073 139 L CA 0.943 55.729 54.840 -0.091 0.000 0.745 139 L CB -0.381 41.599 42.059 -0.131 0.000 0.894 139 L HN 0.198 nan 8.230 nan 0.000 0.432 143 L N 2.731 123.934 121.223 -0.032 0.000 2.513 143 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 143 L C -2.001 174.840 176.870 -0.049 0.000 1.187 143 L CA -1.003 53.822 54.840 -0.024 0.000 0.895 143 L CB 0.249 42.310 42.059 0.004 0.000 1.147 143 L HN -0.126 nan 8.230 nan 0.000 0.483 144 P HA -0.002 nan 4.420 nan 0.000 0.268 144 P C 0.430 177.725 177.300 -0.009 0.000 1.205 144 P CA -0.390 62.698 63.100 -0.020 0.000 0.771 144 P CB 0.709 32.405 31.700 -0.006 0.000 0.858 145 L N 4.294 125.526 121.223 0.015 0.000 2.043 145 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 145 L C 1.996 178.899 176.870 0.054 0.000 1.075 145 L CA 1.959 56.834 54.840 0.057 0.000 0.752 145 L CB -1.247 40.900 42.059 0.147 0.000 0.891 145 L HN 0.534 nan 8.230 nan 0.000 0.432 146 E N -1.533 118.694 120.200 0.045 0.000 2.267 146 E HA -0.246 4.104 4.350 -0.001 0.000 0.197 146 E C 1.599 178.210 176.600 0.018 0.000 0.998 146 E CA 0.796 57.217 56.400 0.035 0.000 0.830 146 E CB -0.365 29.352 29.700 0.028 0.000 0.751 146 E HN 0.389 nan 8.360 nan 0.000 0.491 147 R N 0.770 121.272 120.500 0.005 0.000 2.307 147 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 147 R C 2.109 178.400 176.300 -0.015 0.000 1.000 147 R CA 0.345 56.435 56.100 -0.016 0.000 1.023 147 R CB -0.492 29.787 30.300 -0.035 0.000 0.908 147 R HN 0.191 nan 8.270 nan 0.000 0.473 148 V N -0.365 119.557 119.914 0.013 0.000 2.427 148 V HA 0.009 4.128 4.120 -0.001 0.000 0.248 148 V C 1.411 177.523 176.094 0.031 0.000 1.051 148 V CA 1.805 64.125 62.300 0.033 0.000 1.048 148 V CB -0.394 31.471 31.823 0.070 0.000 0.666 148 V HN 0.566 nan 8.190 nan 0.000 0.456 149 G N -1.254 107.564 108.800 0.030 0.000 2.351 149 G HA2 0.112 4.072 3.960 -0.001 0.000 0.279 149 G HA3 0.112 4.072 3.960 -0.001 0.000 0.279 149 G C -2.018 172.902 174.900 0.034 0.000 1.297 149 G CA -0.598 44.518 45.100 0.026 0.000 0.886 149 G HN 0.045 nan 8.290 nan 0.000 0.493 150 D N 0.631 121.052 120.400 0.035 0.000 2.357 150 D HA 0.378 5.017 4.640 -0.001 0.000 0.242 150 D C 0.804 177.134 176.300 0.051 0.000 1.153 150 D CA 0.094 54.116 54.000 0.037 0.000 0.918 150 D CB 0.793 41.613 40.800 0.032 0.000 1.181 150 D HN 0.376 nan 8.370 nan 0.000 0.435 151 R N 0.406 120.936 120.500 0.050 0.000 2.641 151 R HA 0.425 4.765 4.340 -0.001 0.000 0.269 151 R C -0.224 176.113 176.300 0.063 0.000 1.074 151 R CA -0.331 55.805 56.100 0.059 0.000 1.133 151 R CB 0.579 30.912 30.300 0.053 0.000 1.029 151 R HN 0.294 nan 8.270 nan 0.000 0.488 152 L N 2.546 123.814 121.223 0.075 0.000 2.362 152 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 152 L C 0.810 177.733 176.870 0.088 0.000 1.002 152 L CA -0.478 54.411 54.840 0.082 0.000 0.818 152 L CB 1.921 44.041 42.059 0.101 0.000 1.298 152 L HN 0.546 nan 8.230 nan 0.000 0.420 153 L N 1.054 122.324 121.223 0.078 0.000 2.585 153 L HA 0.179 4.519 4.340 -0.001 0.000 0.226 153 L C 0.561 177.488 176.870 0.094 0.000 1.113 153 L CA 0.200 55.086 54.840 0.077 0.000 0.876 153 L CB 0.082 42.172 42.059 0.051 0.000 1.072 153 L HN 0.725 nan 8.230 nan 0.000 0.468 154 S N -0.973 114.793 115.700 0.109 0.000 2.671 154 S HA 0.697 5.166 4.470 -0.001 0.000 0.277 154 S C -1.155 173.554 174.600 0.182 0.000 1.165 154 S CA -0.674 57.579 58.200 0.088 0.000 0.822 154 S CB 2.198 65.389 63.200 -0.015 0.000 1.150 154 S HN 0.151 nan 8.310 nan 0.000 0.479 155 Y N -1.757 118.550 120.300 0.011 0.000 2.592 155 Y HA 0.703 5.253 4.550 -0.001 0.000 0.334 155 Y C -1.039 174.862 175.900 0.001 0.000 1.136 155 Y CA -1.191 56.916 58.100 0.011 0.000 1.042 155 Y CB 0.428 38.892 38.460 0.006 0.000 1.325 155 Y HN 0.532 nan 8.280 nan 0.000 0.457 156 E N 1.853 122.092 120.200 0.065 0.000 2.414 156 E HA 0.346 4.696 4.350 -0.001 0.000 0.263 156 E C -0.847 175.755 176.600 0.003 0.000 1.000 156 E CA -0.101 56.296 56.400 -0.005 0.000 0.914 156 E CB 1.702 31.434 29.700 0.053 0.000 0.948 156 E HN 0.538 nan 8.360 nan 0.000 0.444 157 V N 4.172 124.035 119.914 -0.085 0.000 2.604 157 V HA 0.314 4.433 4.120 -0.001 0.000 0.305 157 V C 0.262 176.342 176.094 -0.024 0.000 1.043 157 V CA -0.806 61.463 62.300 -0.052 0.000 0.888 157 V CB 1.711 33.441 31.823 -0.154 0.000 0.995 157 V HN 0.475 nan 8.190 nan 0.000 0.429 158 L N 4.053 125.270 121.223 -0.010 0.000 2.326 158 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 158 L C 0.628 177.483 176.870 -0.025 0.000 1.092 158 L CA -0.373 54.459 54.840 -0.015 0.000 0.810 158 L CB 0.903 42.946 42.059 -0.026 0.000 1.153 158 L HN 0.630 nan 8.230 nan 0.000 0.439 162 K N 5.687 126.099 120.400 0.020 0.000 2.349 162 K HA 0.260 4.580 4.320 -0.001 0.000 0.288 162 K C -1.859 174.760 176.600 0.031 0.000 1.058 162 K CA -1.472 54.832 56.287 0.028 0.000 0.953 162 K CB 0.728 33.239 32.500 0.019 0.000 0.997 162 K HN 0.359 nan 8.250 nan 0.000 0.477 163 P HA -0.019 nan 4.420 nan 0.000 0.269 163 P C -0.840 176.481 177.300 0.036 0.000 1.209 163 P CA -0.291 62.835 63.100 0.043 0.000 0.776 163 P CB 0.877 32.613 31.700 0.061 0.000 0.876 164 V N -0.839 119.093 119.914 0.029 0.000 3.159 164 V HA 0.446 4.565 4.120 -0.001 0.000 0.308 164 V C -0.465 175.640 176.094 0.018 0.000 1.190 164 V CA -1.080 61.232 62.300 0.020 0.000 1.037 164 V CB 1.887 33.717 31.823 0.012 0.000 1.060 164 V HN 0.199 nan 8.190 nan 0.000 0.437 165 V N 1.920 121.838 119.914 0.006 0.000 2.284 165 V HA 0.374 4.493 4.120 -0.001 0.000 0.260 165 V C 0.157 176.247 176.094 -0.005 0.000 1.084 165 V CA -0.011 62.288 62.300 -0.001 0.000 0.894 165 V CB 0.062 31.872 31.823 -0.023 0.000 1.119 165 V HN 0.947 nan 8.190 nan 0.000 0.484 166 E N 4.748 124.949 120.200 0.002 0.000 2.081 166 E HA 0.292 4.641 4.350 -0.001 0.000 0.281 166 E C 0.023 176.621 176.600 -0.003 0.000 0.986 166 E CA -0.524 55.875 56.400 -0.001 0.000 0.796 166 E CB 0.485 30.188 29.700 0.004 0.000 1.085 166 E HN 0.928 nan 8.360 nan 0.000 0.398 167 N N 3.681 122.375 118.700 -0.010 0.000 2.580 167 N HA -0.306 4.433 4.740 -0.001 0.000 0.301 167 N C -0.376 175.126 175.510 -0.014 0.000 1.276 167 N CA 1.266 54.309 53.050 -0.013 0.000 0.711 167 N CB -1.082 37.400 38.487 -0.009 0.000 0.978 167 N HN 0.884 nan 8.380 nan 0.000 0.538 168 E N -2.494 117.691 120.200 -0.026 0.000 3.904 168 E HA -0.404 3.946 4.350 -0.001 0.000 0.316 168 E C -0.093 176.499 176.600 -0.014 0.000 0.643 168 E CA 2.089 58.471 56.400 -0.031 0.000 1.129 168 E CB -0.767 28.919 29.700 -0.022 0.000 1.635 168 E HN 1.007 nan 8.360 nan 0.000 0.424 169 K N 0.259 120.661 120.400 0.003 0.000 2.340 169 K HA 0.657 4.977 4.320 -0.001 0.000 0.244 169 K C -0.355 176.267 176.600 0.036 0.000 0.973 169 K CA -0.674 55.631 56.287 0.030 0.000 0.828 169 K CB 2.503 35.023 32.500 0.033 0.000 1.226 169 K HN 0.016 nan 8.250 nan 0.000 0.437 170 V N -0.260 119.693 119.914 0.065 0.000 2.540 170 V HA 0.617 4.737 4.120 -0.001 0.000 0.302 170 V C -0.563 175.565 176.094 0.057 0.000 1.035 170 V CA -0.833 61.505 62.300 0.064 0.000 0.873 170 V CB 0.963 32.847 31.823 0.102 0.000 0.992 170 V HN 0.807 nan 8.190 nan 0.000 0.428 171 I N 3.944 124.539 120.570 0.042 0.000 2.493 171 I HA 0.935 5.105 4.170 -0.001 0.000 0.298 171 I C 0.783 176.919 176.117 0.033 0.000 0.998 171 I CA -0.158 61.163 61.300 0.035 0.000 1.137 171 I CB 2.006 40.022 38.000 0.027 0.000 1.310 171 I HN 1.014 nan 8.210 nan 0.000 0.445 172 G N 4.149 112.964 108.800 0.026 0.000 2.664 172 G HA2 0.587 4.546 3.960 -0.001 0.000 0.303 172 G HA3 0.587 4.546 3.960 -0.001 0.000 0.303 172 G C -1.713 173.189 174.900 0.004 0.000 1.243 172 G CA -0.397 44.714 45.100 0.019 0.000 0.826 172 G HN 0.530 nan 8.290 nan 0.000 0.498 173 E N -1.235 118.955 120.200 -0.017 0.000 2.393 173 E HA 0.494 4.843 4.350 -0.001 0.000 0.273 173 E C -1.111 175.449 176.600 -0.068 0.000 0.918 173 E CA -0.876 55.505 56.400 -0.032 0.000 0.773 173 E CB 3.121 32.805 29.700 -0.028 0.000 1.275 173 E HN 0.243 nan 8.360 nan 0.000 0.451 174 V N 2.326 122.204 119.914 -0.061 0.000 2.446 174 V HA 0.085 4.204 4.120 -0.001 0.000 0.276 174 V C 0.769 176.785 176.094 -0.130 0.000 1.030 174 V CA 0.672 62.923 62.300 -0.081 0.000 1.033 174 V CB 0.492 32.284 31.823 -0.051 0.000 0.993 174 V HN 0.914 nan 8.190 nan 0.000 0.477 175 A N 6.038 128.727 122.820 -0.217 0.000 1.911 175 A HA 0.434 4.753 4.320 -0.001 0.000 0.212 175 A C 0.735 178.193 177.584 -0.209 0.000 1.189 175 A CA 0.784 52.614 52.037 -0.346 0.000 0.639 175 A CB 0.157 18.750 19.000 -0.679 0.000 0.839 175 A HN 0.653 nan 8.150 nan 0.000 0.449 176 I N -0.164 120.312 120.570 -0.156 0.000 2.649 176 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 176 I C -1.570 174.519 176.117 -0.047 0.000 1.222 176 I CA -0.631 60.618 61.300 -0.085 0.000 1.046 176 I CB 2.596 40.551 38.000 -0.075 0.000 1.272 176 I HN -0.165 nan 8.210 nan 0.000 0.425 177 V N 5.099 124.994 119.914 -0.030 0.000 2.347 177 V HA 0.233 4.352 4.120 -0.001 0.000 0.280 177 V C -0.221 175.869 176.094 -0.007 0.000 1.021 177 V CA -0.532 61.761 62.300 -0.012 0.000 0.847 177 V CB 1.359 33.171 31.823 -0.019 0.000 0.990 177 V HN 0.816 nan 8.190 nan 0.000 0.444 178 D N 3.199 123.612 120.400 0.022 0.000 2.447 178 D HA 0.113 4.753 4.640 -0.001 0.000 0.265 178 D C 1.193 177.460 176.300 -0.055 0.000 1.250 178 D CA -0.278 53.729 54.000 0.012 0.000 1.046 178 D CB 0.445 41.306 40.800 0.101 0.000 1.095 178 D HN 0.334 nan 8.370 nan 0.000 0.555 179 T N -0.886 113.559 114.554 -0.182 0.000 2.929 179 T HA -0.064 4.285 4.350 -0.001 0.000 0.271 179 T C 1.177 175.652 174.700 -0.376 0.000 1.085 179 T CA 0.885 62.789 62.100 -0.326 0.000 1.125 179 T CB -0.463 68.112 68.868 -0.488 0.000 0.874 179 T HN 0.318 nan 8.240 nan 0.000 0.494 180 F N 0.769 120.683 119.950 -0.061 0.000 2.710 180 F HA 0.359 4.885 4.527 -0.001 0.000 0.298 180 F C 2.087 177.836 175.800 -0.084 0.000 1.137 180 F CA 0.088 58.032 58.000 -0.094 0.000 1.444 180 F CB -0.429 38.481 39.000 -0.150 0.000 1.111 180 F HN 0.293 nan 8.300 nan 0.000 0.580 181 G N -0.182 108.661 108.800 0.072 0.000 2.175 181 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 181 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 181 G C 0.091 175.019 174.900 0.047 0.000 0.982 181 G CA -0.377 44.742 45.100 0.033 0.000 0.641 181 G HN 0.249 nan 8.290 nan 0.000 0.527 182 N N 0.090 118.850 118.700 0.100 0.000 2.454 182 N HA 0.309 5.048 4.740 -0.001 0.000 0.254 182 N C 0.231 175.783 175.510 0.070 0.000 1.228 182 N CA 0.383 53.499 53.050 0.110 0.000 0.900 182 N CB 1.529 40.130 38.487 0.190 0.000 1.089 182 N HN 0.151 nan 8.380 nan 0.000 0.449 183 V N 1.366 121.310 119.914 0.051 0.000 2.277 183 V HA 0.119 4.239 4.120 -0.001 0.000 0.269 183 V C 0.514 176.607 176.094 -0.000 0.000 1.036 183 V CA -0.595 61.710 62.300 0.009 0.000 0.821 183 V CB 0.774 32.587 31.823 -0.017 0.000 1.052 183 V HN 0.590 nan 8.190 nan 0.000 0.462 184 S N 4.018 119.709 115.700 -0.016 0.000 2.513 184 S HA 0.571 5.040 4.470 -0.001 0.000 0.276 184 S C 0.503 175.047 174.600 -0.093 0.000 1.254 184 S CA -0.161 58.015 58.200 -0.040 0.000 1.053 184 S CB 0.953 64.127 63.200 -0.043 0.000 0.958 184 S HN 0.951 nan 8.310 nan 0.000 0.491 185 T N 1.680 116.193 114.554 -0.069 0.000 2.892 185 T HA 0.401 4.750 4.350 -0.001 0.000 0.280 185 T C 0.750 175.346 174.700 -0.173 0.000 1.004 185 T CA -0.676 61.368 62.100 -0.094 0.000 0.950 185 T CB 0.495 69.350 68.868 -0.022 0.000 1.309 185 T HN 0.627 nan 8.240 nan 0.000 0.592 186 N N -0.368 118.249 118.700 -0.138 0.000 2.235 186 N HA 0.128 4.867 4.740 -0.001 0.000 0.209 186 N C -0.235 175.402 175.510 0.211 0.000 1.122 186 N CA -0.331 52.630 53.050 -0.148 0.000 0.845 186 N CB -0.376 38.018 38.487 -0.156 0.000 1.004 186 N HN 0.670 nan 8.380 nan 0.000 0.499 187 I N 1.689 122.402 120.570 0.239 0.000 2.301 187 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 187 I C -2.281 174.011 176.117 0.292 0.000 1.046 187 I CA -2.198 59.238 61.300 0.227 0.000 1.282 187 I CB 1.148 39.220 38.000 0.121 0.000 1.409 187 I HN -0.288 nan 8.210 nan 0.000 0.484 188 P HA -0.044 nan 4.420 nan 0.000 0.267 188 P C 0.406 177.761 177.300 0.092 0.000 1.205 188 P CA 0.013 63.109 63.100 -0.007 0.000 0.765 188 P CB 0.402 32.070 31.700 -0.053 0.000 0.828 189 F N 3.141 123.064 119.950 -0.045 0.000 2.250 189 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 189 F C 1.559 177.412 175.800 0.089 0.000 1.077 189 F CA 1.781 59.809 58.000 0.046 0.000 1.348 189 F CB -0.200 38.808 39.000 0.013 0.000 1.040 189 F HN 0.274 nan 8.300 nan 0.000 0.509 190 D N -0.019 120.423 120.400 0.070 0.000 2.144 190 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 190 D C 2.241 178.499 176.300 -0.070 0.000 0.978 190 D CA 1.078 55.072 54.000 -0.010 0.000 0.833 190 D CB -0.488 40.318 40.800 0.008 0.000 0.961 190 D HN 0.325 nan 8.370 nan 0.000 0.470 191 L N -0.154 121.050 121.223 -0.032 0.000 2.141 191 L HA -0.036 4.303 4.340 -0.001 0.000 0.209 191 L C 2.005 178.844 176.870 -0.052 0.000 1.094 191 L CA 1.194 56.016 54.840 -0.030 0.000 0.763 191 L CB -0.535 41.533 42.059 0.015 0.000 0.908 191 L HN -0.001 nan 8.230 nan 0.000 0.437 192 F N -0.367 119.441 119.950 -0.237 0.000 2.146 192 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 192 F C 1.859 177.447 175.800 -0.354 0.000 1.096 192 F CA 1.460 59.275 58.000 -0.308 0.000 1.275 192 F CB -0.088 38.635 39.000 -0.461 0.000 1.008 192 F HN -0.015 nan 8.300 nan 0.000 0.480 193 L N 0.563 121.430 121.223 -0.592 0.000 2.549 193 L HA -0.148 4.191 4.340 -0.001 0.000 0.229 193 L C 1.977 178.607 176.870 -0.400 0.000 1.158 193 L CA 0.462 54.939 54.840 -0.605 0.000 0.842 193 L CB -0.724 41.096 42.059 -0.399 0.000 0.952 193 L HN 0.079 nan 8.230 nan 0.000 0.452 194 K N 0.463 120.683 120.400 -0.300 0.000 2.283 194 K HA 0.041 4.360 4.320 -0.001 0.000 0.202 194 K C 1.007 177.474 176.600 -0.221 0.000 1.048 194 K CA 0.606 56.773 56.287 -0.199 0.000 0.948 194 K CB -0.243 32.179 32.500 -0.129 0.000 0.742 194 K HN 0.303 nan 8.250 nan 0.000 0.458 195 L N 0.452 121.480 121.223 -0.325 0.000 2.482 195 L HA 0.061 4.400 4.340 -0.001 0.000 0.242 195 L C 0.583 177.275 176.870 -0.298 0.000 1.210 195 L CA -0.242 54.421 54.840 -0.295 0.000 0.819 195 L CB 0.325 42.158 42.059 -0.376 0.000 1.203 195 L HN -0.190 nan 8.230 nan 0.000 0.495 196 S N 1.187 116.751 115.700 -0.227 0.000 3.940 196 S HA 0.352 4.822 4.470 -0.001 0.000 0.210 196 S C -0.383 174.089 174.600 -0.214 0.000 1.419 196 S CA -0.515 57.572 58.200 -0.188 0.000 0.912 196 S CB -0.417 62.711 63.200 -0.120 0.000 1.489 196 S HN 0.373 nan 8.310 nan 0.000 0.469 197 V N -0.279 119.448 119.914 -0.312 0.000 2.925 197 V HA 0.846 4.965 4.120 -0.001 0.000 0.311 197 V C -1.078 174.842 176.094 -0.290 0.000 1.104 197 V CA -1.046 61.072 62.300 -0.303 0.000 0.954 197 V CB 2.372 33.928 31.823 -0.445 0.000 1.022 197 V HN 0.345 nan 8.190 nan 0.000 0.427 198 D N 1.342 121.633 120.400 -0.183 0.000 2.592 198 D HA 0.609 5.248 4.640 -0.001 0.000 0.263 198 D C -0.774 175.460 176.300 -0.110 0.000 1.132 198 D CA -0.692 53.203 54.000 -0.175 0.000 0.996 198 D CB 1.864 42.636 40.800 -0.047 0.000 1.442 198 D HN 0.456 nan 8.370 nan 0.000 0.486 199 F N 1.325 121.344 119.950 0.116 0.000 2.563 199 F HA 0.155 4.681 4.527 -0.001 0.000 0.363 199 F C 1.352 177.200 175.800 0.081 0.000 1.123 199 F CA 0.717 58.791 58.000 0.124 0.000 1.307 199 F CB 0.284 39.345 39.000 0.101 0.000 1.115 199 F HN 0.369 nan 8.300 nan 0.000 0.592 200 D N -0.881 119.678 120.400 0.265 0.000 2.839 200 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 200 D C -0.198 176.170 176.300 0.114 0.000 0.988 200 D CA 0.766 54.861 54.000 0.158 0.000 1.009 200 D CB -0.931 39.945 40.800 0.127 0.000 1.067 200 D HN 0.454 nan 8.370 nan 0.000 0.444 201 D N -0.068 120.397 120.400 0.109 0.000 2.383 201 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 201 D C 0.318 176.677 176.300 0.099 0.000 1.170 201 D CA -0.111 53.934 54.000 0.076 0.000 0.977 201 D CB 1.655 42.478 40.800 0.038 0.000 1.120 201 D HN -0.185 nan 8.370 nan 0.000 0.481 202 V N 1.130 121.094 119.914 0.084 0.000 2.540 202 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 202 V C 0.264 176.418 176.094 0.101 0.000 1.035 202 V CA -0.634 61.723 62.300 0.096 0.000 0.873 202 V CB 1.777 33.646 31.823 0.077 0.000 0.992 202 V HN 0.427 nan 8.190 nan 0.000 0.428 203 V N 2.966 122.956 119.914 0.128 0.000 3.164 203 V HA 0.751 4.870 4.120 -0.001 0.000 0.313 203 V C -0.593 175.572 176.094 0.119 0.000 1.188 203 V CA -1.243 61.138 62.300 0.135 0.000 1.058 203 V CB 2.274 34.229 31.823 0.219 0.000 1.110 203 V HN 0.779 nan 8.190 nan 0.000 0.453 204 R N 0.029 120.597 120.500 0.114 0.000 2.589 204 R HA 0.813 5.152 4.340 -0.001 0.000 0.293 204 R C -1.542 174.830 176.300 0.121 0.000 0.963 204 R CA -0.692 55.476 56.100 0.112 0.000 0.905 204 R CB 2.201 32.552 30.300 0.085 0.000 1.144 204 R HN 0.645 nan 8.270 nan 0.000 0.459 205 V N 3.189 123.197 119.914 0.157 0.000 2.384 205 V HA 0.421 4.540 4.120 -0.001 0.000 0.287 205 V C -0.165 176.055 176.094 0.208 0.000 1.020 205 V CA -0.765 61.627 62.300 0.153 0.000 0.850 205 V CB 1.490 33.390 31.823 0.128 0.000 0.987 205 V HN 0.648 nan 8.190 nan 0.000 0.436 206 R N 4.295 124.880 120.500 0.141 0.000 2.393 206 R HA 0.752 5.091 4.340 -0.001 0.000 0.315 206 R C -1.318 175.053 176.300 0.119 0.000 0.952 206 R CA -0.448 55.727 56.100 0.126 0.000 0.842 206 R CB 1.785 32.129 30.300 0.073 0.000 1.163 206 R HN 0.645 nan 8.270 nan 0.000 0.450 207 V N 2.587 122.591 119.914 0.150 0.000 2.482 207 V HA 0.764 4.883 4.120 -0.001 0.000 0.295 207 V C 0.637 176.787 176.094 0.093 0.000 1.026 207 V CA 0.145 62.518 62.300 0.121 0.000 0.856 207 V CB 0.743 32.660 31.823 0.157 0.000 1.001 207 V HN 1.055 nan 8.190 nan 0.000 0.424 208 G N 5.519 114.353 108.800 0.058 0.000 2.622 208 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.307 208 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.307 208 G C 0.659 175.575 174.900 0.027 0.000 1.226 208 G CA 0.835 45.959 45.100 0.039 0.000 0.997 208 G HN 0.920 nan 8.290 nan 0.000 0.551 209 R N 0.895 121.404 120.500 0.015 0.000 2.310 209 R HA 0.163 4.502 4.340 -0.001 0.000 0.202 209 R C 0.576 176.857 176.300 -0.031 0.000 0.933 209 R CA 0.477 56.574 56.100 -0.006 0.000 1.054 209 R CB 0.078 30.372 30.300 -0.010 0.000 0.985 209 R HN 0.384 nan 8.270 nan 0.000 0.489 210 K N 1.131 121.517 120.400 -0.023 0.000 2.143 210 K HA 0.180 4.499 4.320 -0.001 0.000 0.272 210 K C -0.436 176.097 176.600 -0.111 0.000 1.001 210 K CA -0.283 55.934 56.287 -0.116 0.000 0.915 210 K CB 1.610 34.067 32.500 -0.071 0.000 1.047 210 K HN -0.073 nan 8.250 nan 0.000 0.458 211 E N 2.669 122.702 120.200 -0.279 0.000 2.272 211 E HA 0.410 4.759 4.350 -0.001 0.000 0.269 211 E C -1.526 174.882 176.600 -0.320 0.000 0.877 211 E CA -0.614 55.700 56.400 -0.142 0.000 0.755 211 E CB 0.917 30.573 29.700 -0.072 0.000 1.192 211 E HN 0.337 nan 8.360 nan 0.000 0.422 212 F N 1.820 121.783 119.950 0.023 0.000 2.603 212 F HA 0.502 5.028 4.527 -0.001 0.000 0.317 212 F C 0.171 175.990 175.800 0.031 0.000 1.066 212 F CA -1.110 56.905 58.000 0.025 0.000 0.941 212 F CB 1.670 40.685 39.000 0.026 0.000 1.291 212 F HN 0.116 nan 8.300 nan 0.000 0.472 213 K N 1.528 122.069 120.400 0.235 0.000 2.110 213 K HA 0.878 5.197 4.320 -0.001 0.000 0.263 213 K C -0.983 175.708 176.600 0.151 0.000 0.975 213 K CA -0.678 55.700 56.287 0.151 0.000 0.895 213 K CB 1.907 34.471 32.500 0.107 0.000 1.060 213 K HN 0.759 nan 8.250 nan 0.000 0.448 214 A N 0.823 123.715 122.820 0.120 0.000 2.540 214 A HA 0.617 4.936 4.320 -0.001 0.000 0.297 214 A C -1.162 176.486 177.584 0.108 0.000 1.056 214 A CA -0.703 51.395 52.037 0.102 0.000 0.700 214 A CB 1.355 20.404 19.000 0.081 0.000 1.280 214 A HN 0.650 nan 8.150 nan 0.000 0.398 215 A N 1.065 123.947 122.820 0.105 0.000 2.388 215 A HA 0.588 4.907 4.320 -0.001 0.000 0.257 215 A C 0.014 177.694 177.584 0.160 0.000 1.095 215 A CA -0.243 51.867 52.037 0.122 0.000 0.791 215 A CB 0.252 19.315 19.000 0.104 0.000 1.029 215 A HN 1.449 nan 8.150 nan 0.000 0.489 216 V N 2.232 122.270 119.914 0.206 0.000 2.389 216 V HA 0.517 4.636 4.120 -0.001 0.000 0.264 216 V C 0.712 177.034 176.094 0.380 0.000 1.049 216 V CA 0.552 63.029 62.300 0.295 0.000 0.932 216 V CB -0.026 31.973 31.823 0.292 0.000 1.011 216 V HN 1.136 nan 8.190 nan 0.000 0.475 217 A N 5.113 128.159 122.820 0.377 0.000 2.437 217 A HA 0.778 5.098 4.320 -0.001 0.000 0.292 217 A C 0.551 178.247 177.584 0.187 0.000 1.173 217 A CA -0.660 51.544 52.037 0.277 0.000 0.785 217 A CB 1.662 20.703 19.000 0.068 0.000 1.351 217 A HN 0.668 nan 8.150 nan 0.000 0.431 218 K N -0.511 119.781 120.400 -0.179 0.000 2.225 218 K HA 0.414 4.733 4.320 -0.001 0.000 0.204 218 K C 0.627 176.983 176.600 -0.406 0.000 1.047 218 K CA 1.066 57.110 56.287 -0.405 0.000 0.970 218 K CB 0.305 32.445 32.500 -0.600 0.000 0.939 218 K HN 0.720 nan 8.250 nan 0.000 0.472 219 A N 0.337 122.927 122.820 -0.383 0.000 2.337 219 A HA 0.467 4.787 4.320 -0.001 0.000 0.331 219 A C 0.213 177.540 177.584 -0.429 0.000 1.137 219 A CA -0.623 51.128 52.037 -0.478 0.000 0.807 219 A CB 0.325 19.157 19.000 -0.279 0.000 1.250 219 A HN 0.089 nan 8.150 nan 0.000 0.468 220 F N 1.594 121.387 119.950 -0.261 0.000 2.091 220 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 220 F C 2.504 178.220 175.800 -0.140 0.000 1.103 220 F CA 2.168 60.034 58.000 -0.224 0.000 1.228 220 F CB -0.795 38.070 39.000 -0.225 0.000 0.984 220 F HN 0.642 nan 8.300 nan 0.000 0.477 221 G N -0.851 107.985 108.800 0.059 0.000 2.708 221 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.210 221 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.210 221 G C 0.964 175.855 174.900 -0.015 0.000 1.141 221 G CA 0.548 45.657 45.100 0.015 0.000 0.788 221 G HN 0.228 nan 8.290 nan 0.000 0.531 222 D N -0.224 120.152 120.400 -0.041 0.000 2.363 222 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 222 D C 1.329 177.627 176.300 -0.002 0.000 0.994 222 D CA 0.517 54.496 54.000 -0.035 0.000 0.890 222 D CB 0.543 41.306 40.800 -0.060 0.000 0.906 222 D HN 0.351 nan 8.370 nan 0.000 0.530 223 V N -2.600 117.319 119.914 0.009 0.000 3.074 223 V HA 0.458 4.577 4.120 -0.001 0.000 0.314 223 V C -0.294 175.812 176.094 0.021 0.000 1.117 223 V CA -1.170 61.144 62.300 0.023 0.000 1.014 223 V CB 2.294 34.138 31.823 0.035 0.000 1.057 223 V HN -0.314 nan 8.190 nan 0.000 0.438 224 D N 2.103 122.516 120.400 0.022 0.000 2.378 224 D HA 0.245 4.884 4.640 -0.001 0.000 0.238 224 D C 0.686 176.996 176.300 0.016 0.000 1.180 224 D CA 0.646 54.657 54.000 0.017 0.000 0.895 224 D CB 0.962 41.774 40.800 0.019 0.000 1.192 224 D HN 1.052 nan 8.370 nan 0.000 0.438 225 T N -1.918 112.641 114.554 0.009 0.000 2.902 225 T HA 0.370 4.720 4.350 -0.001 0.000 0.301 225 T C 1.293 175.997 174.700 0.006 0.000 1.012 225 T CA -0.030 62.071 62.100 0.003 0.000 1.151 225 T CB 0.875 69.741 68.868 -0.003 0.000 0.946 225 T HN 0.667 nan 8.240 nan 0.000 0.542 226 G N 1.782 110.583 108.800 0.001 0.000 2.176 226 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.253 226 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.253 226 G C -0.063 174.845 174.900 0.014 0.000 0.979 226 G CA -0.010 45.092 45.100 0.004 0.000 0.641 226 G HN 0.833 nan 8.290 nan 0.000 0.530 227 E N -0.071 120.141 120.200 0.020 0.000 2.283 227 E HA 0.611 4.961 4.350 -0.001 0.000 0.271 227 E C 0.776 177.393 176.600 0.029 0.000 1.031 227 E CA -0.623 55.795 56.400 0.031 0.000 0.868 227 E CB 1.377 31.100 29.700 0.038 0.000 1.094 227 E HN 0.352 nan 8.360 nan 0.000 0.401 228 L N 2.105 123.346 121.223 0.030 0.000 2.418 228 L HA 0.417 4.756 4.340 -0.001 0.000 0.265 228 L C 0.147 177.047 176.870 0.050 0.000 1.143 228 L CA -0.361 54.490 54.840 0.018 0.000 0.809 228 L CB 0.272 42.321 42.059 -0.016 0.000 1.124 228 L HN 0.354 nan 8.230 nan 0.000 0.456 229 L N 0.156 121.418 121.223 0.065 0.000 2.540 229 L HA 0.790 5.129 4.340 -0.001 0.000 0.256 229 L C -1.300 175.647 176.870 0.128 0.000 1.001 229 L CA -0.917 53.980 54.840 0.094 0.000 0.843 229 L CB 1.994 44.097 42.059 0.074 0.000 1.436 229 L HN 0.152 nan 8.230 nan 0.000 0.410 230 V N 1.272 121.273 119.914 0.146 0.000 2.555 230 V HA 0.789 4.909 4.120 -0.001 0.000 0.302 230 V C -0.744 175.510 176.094 0.266 0.000 1.038 230 V CA -0.047 62.330 62.300 0.128 0.000 0.887 230 V CB 1.570 33.375 31.823 -0.030 0.000 0.991 230 V HN 1.165 nan 8.190 nan 0.000 0.434 231 H N 3.508 122.594 119.070 0.026 0.000 2.967 231 H HA 0.606 5.162 4.556 -0.001 0.000 0.318 231 H C -3.244 171.807 175.328 -0.462 0.000 1.375 231 H CA -1.931 54.024 56.048 -0.155 0.000 1.132 231 H CB 2.043 31.698 29.762 -0.179 0.000 1.848 231 H HN 0.389 nan 8.280 nan 0.000 0.524 232 P HA 0.112 nan 4.420 nan 0.000 0.282 232 P C -0.757 176.180 177.300 -0.606 0.000 1.262 232 P CA -0.017 62.505 63.100 -0.963 0.000 0.773 232 P CB 1.389 32.478 31.700 -1.018 0.000 0.879 233 D N 1.580 121.735 120.400 -0.408 0.000 2.414 233 D HA -0.021 4.619 4.640 -0.001 0.000 0.259 233 D C 1.244 177.505 176.300 -0.065 0.000 1.269 233 D CA -0.475 53.404 54.000 -0.201 0.000 1.028 233 D CB -0.333 40.432 40.800 -0.058 0.000 1.093 233 D HN 0.261 nan 8.370 nan 0.000 0.545 234 S N -1.882 113.826 115.700 0.014 0.000 2.547 234 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 234 S C 1.494 176.108 174.600 0.022 0.000 0.980 234 S CA 0.427 58.637 58.200 0.016 0.000 0.941 234 S CB -0.559 62.666 63.200 0.041 0.000 0.763 234 S HN 0.667 nan 8.310 nan 0.000 0.532 235 A N 0.127 122.981 122.820 0.058 0.000 2.390 235 A HA 0.672 4.992 4.320 -0.001 0.000 0.232 235 A C 1.539 179.108 177.584 -0.026 0.000 1.233 235 A CA 0.230 52.309 52.037 0.070 0.000 0.907 235 A CB -0.504 18.617 19.000 0.203 0.000 0.967 235 A HN 1.403 nan 8.150 nan 0.000 0.512 236 G N -1.543 107.219 108.800 -0.062 0.000 2.157 236 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 236 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 236 G C -0.097 174.670 174.900 -0.222 0.000 0.982 236 G CA 0.101 45.110 45.100 -0.152 0.000 0.650 236 G HN 0.301 nan 8.290 nan 0.000 0.527 237 F N 0.165 120.127 119.950 0.019 0.000 2.379 237 F HA 0.630 5.156 4.527 -0.001 0.000 0.332 237 F C 0.926 176.723 175.800 -0.006 0.000 1.096 237 F CA -0.951 57.069 58.000 0.034 0.000 1.105 237 F CB 1.312 40.315 39.000 0.005 0.000 1.189 237 F HN 0.111 nan 8.300 nan 0.000 0.515 238 L N 3.124 124.502 121.223 0.259 0.000 2.462 238 L HA 0.187 4.526 4.340 -0.001 0.000 0.272 238 L C -0.202 176.670 176.870 0.002 0.000 1.166 238 L CA 0.241 55.175 54.840 0.157 0.000 0.880 238 L CB 0.328 42.434 42.059 0.078 0.000 1.142 238 L HN 0.713 nan 8.230 nan 0.000 0.473 239 E N 4.355 124.467 120.200 -0.147 0.000 2.288 239 E HA 0.487 4.836 4.350 -0.001 0.000 0.268 239 E C -1.518 175.078 176.600 -0.007 0.000 0.885 239 E CA -0.927 55.404 56.400 -0.116 0.000 0.767 239 E CB 1.832 31.408 29.700 -0.206 0.000 1.220 239 E HN 0.534 nan 8.360 nan 0.000 0.427 240 I N 2.668 123.267 120.570 0.049 0.000 2.404 240 I HA 0.614 4.784 4.170 -0.001 0.000 0.293 240 I C -0.217 175.973 176.117 0.121 0.000 0.992 240 I CA -0.244 61.100 61.300 0.073 0.000 1.149 240 I CB 1.664 39.656 38.000 -0.013 0.000 1.315 240 I HN 0.577 nan 8.210 nan 0.000 0.446 241 A N 4.842 127.757 122.820 0.160 0.000 2.569 241 A HA 0.920 5.239 4.320 -0.001 0.000 0.290 241 A C -1.499 176.126 177.584 0.067 0.000 1.136 241 A CA -0.670 51.452 52.037 0.140 0.000 0.710 241 A CB 1.688 20.871 19.000 0.304 0.000 1.303 241 A HN 0.339 nan 8.150 nan 0.000 0.413 242 V N 1.943 121.864 119.914 0.011 0.000 2.417 242 V HA 0.280 4.399 4.120 -0.001 0.000 0.291 242 V C 0.006 176.079 176.094 -0.035 0.000 1.024 242 V CA -0.785 61.508 62.300 -0.011 0.000 0.861 242 V CB 1.474 33.277 31.823 -0.033 0.000 0.985 242 V HN 0.889 nan 8.190 nan 0.000 0.436 243 N N 4.970 123.671 118.700 0.002 0.000 2.434 243 N HA 0.130 4.870 4.740 -0.001 0.000 0.268 243 N C 0.559 176.028 175.510 -0.069 0.000 1.256 243 N CA 0.409 53.450 53.050 -0.015 0.000 0.914 243 N CB -0.254 38.255 38.487 0.035 0.000 1.088 243 N HN 0.709 nan 8.380 nan 0.000 0.478 244 L N 0.470 121.602 121.223 -0.151 0.000 4.232 244 L HA -0.258 4.081 4.340 -0.001 0.000 0.415 244 L C 0.762 177.587 176.870 -0.075 0.000 1.168 244 L CA 0.856 55.625 54.840 -0.118 0.000 0.966 244 L CB -1.949 40.070 42.059 -0.067 0.000 2.052 244 L HN 0.715 nan 8.230 nan 0.000 0.887 245 G N -1.708 107.044 108.800 -0.080 0.000 3.022 245 G HA2 0.549 4.509 3.960 -0.001 0.000 0.284 245 G HA3 0.549 4.509 3.960 -0.001 0.000 0.284 245 G C -1.683 173.195 174.900 -0.037 0.000 1.375 245 G CA -0.038 45.036 45.100 -0.043 0.000 0.902 245 G HN 0.001 nan 8.290 nan 0.000 0.538 246 D N -0.072 120.314 120.400 -0.022 0.000 2.461 246 D HA 0.494 5.134 4.640 -0.001 0.000 0.240 246 D C 1.195 177.478 176.300 -0.029 0.000 1.094 246 D CA -0.049 53.942 54.000 -0.014 0.000 0.868 246 D CB 1.406 42.200 40.800 -0.009 0.000 1.062 246 D HN 0.368 nan 8.370 nan 0.000 0.530 247 A N 2.851 125.652 122.820 -0.032 0.000 1.940 247 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 247 A C 2.128 179.668 177.584 -0.074 0.000 1.176 247 A CA 2.086 54.085 52.037 -0.064 0.000 0.631 247 A CB -0.497 18.478 19.000 -0.042 0.000 0.814 247 A HN 0.612 nan 8.150 nan 0.000 0.446 248 S N -0.383 115.293 115.700 -0.040 0.000 2.400 248 S HA -0.268 4.202 4.470 -0.001 0.000 0.232 248 S C 1.895 176.477 174.600 -0.030 0.000 1.025 248 S CA 1.569 59.748 58.200 -0.035 0.000 0.993 248 S CB -0.501 62.687 63.200 -0.020 0.000 0.808 248 S HN 0.723 nan 8.310 nan 0.000 0.478 249 Q N 0.397 120.182 119.800 -0.026 0.000 2.123 249 Q HA 0.101 4.441 4.340 -0.001 0.000 0.196 249 Q C 2.430 178.425 176.000 -0.008 0.000 0.958 249 Q CA 1.208 57.004 55.803 -0.012 0.000 0.841 249 Q CB -0.346 28.388 28.738 -0.008 0.000 0.915 249 Q HN 0.467 nan 8.270 nan 0.000 0.455 250 V N 1.346 121.237 119.914 -0.037 0.000 2.343 250 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 250 V C 2.052 178.099 176.094 -0.079 0.000 1.051 250 V CA 1.562 63.835 62.300 -0.044 0.000 1.036 250 V CB -0.352 31.411 31.823 -0.101 0.000 0.654 250 V HN 0.341 nan 8.190 nan 0.000 0.451 251 L N -0.480 120.632 121.223 -0.184 0.000 2.341 251 L HA 0.129 4.469 4.340 -0.001 0.000 0.214 251 L C 1.356 178.251 176.870 0.042 0.000 1.115 251 L CA 0.760 55.487 54.840 -0.188 0.000 0.820 251 L CB -0.164 41.744 42.059 -0.251 0.000 0.944 251 L HN 0.475 nan 8.230 nan 0.000 0.452 252 S N -0.012 115.701 115.700 0.022 0.000 3.667 252 S HA -0.149 4.321 4.470 -0.001 0.000 0.405 252 S C -0.447 174.173 174.600 0.032 0.000 0.913 252 S CA 0.331 58.555 58.200 0.039 0.000 1.288 252 S CB -0.952 62.291 63.200 0.072 0.000 0.905 252 S HN 0.193 nan 8.310 nan 0.000 0.550 253 V N 3.526 123.445 119.914 0.008 0.000 3.040 253 V HA 0.936 5.055 4.120 -0.001 0.000 0.312 253 V C -0.499 175.592 176.094 -0.005 0.000 1.115 253 V CA -0.167 62.136 62.300 0.005 0.000 0.998 253 V CB 2.154 33.975 31.823 -0.003 0.000 1.042 253 V HN 0.737 nan 8.190 nan 0.000 0.433 254 K N 2.658 123.055 120.400 -0.005 0.000 2.433 254 K HA 0.646 4.965 4.320 -0.001 0.000 0.252 254 K C -0.849 175.742 176.600 -0.015 0.000 1.015 254 K CA -0.925 55.356 56.287 -0.010 0.000 0.860 254 K CB 2.088 34.584 32.500 -0.006 0.000 1.359 254 K HN 0.615 nan 8.250 nan 0.000 0.452 255 E N -0.029 120.159 120.200 -0.020 0.000 2.442 255 E HA 0.092 4.441 4.350 -0.001 0.000 0.262 255 E C 0.592 177.181 176.600 -0.018 0.000 1.004 255 E CA 1.155 57.539 56.400 -0.027 0.000 0.928 255 E CB 0.252 29.936 29.700 -0.026 0.000 0.937 255 E HN 0.924 nan 8.360 nan 0.000 0.446 256 G N 2.982 111.768 108.800 -0.023 0.000 2.268 256 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.240 256 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.240 256 G C -0.024 174.871 174.900 -0.007 0.000 1.010 256 G CA 0.022 45.116 45.100 -0.010 0.000 0.618 256 G HN 0.580 nan 8.290 nan 0.000 0.516 257 D N 1.301 121.697 120.400 -0.008 0.000 2.423 257 D HA 0.401 5.040 4.640 -0.001 0.000 0.238 257 D C 0.655 176.955 176.300 -0.000 0.000 1.142 257 D CA 0.175 54.175 54.000 0.000 0.000 0.884 257 D CB 0.911 41.714 40.800 0.004 0.000 1.199 257 D HN 0.571 nan 8.370 nan 0.000 0.438 258 E N 1.411 121.616 120.200 0.008 0.000 2.313 258 E HA 0.345 4.694 4.350 -0.001 0.000 0.276 258 E C -0.575 176.035 176.600 0.017 0.000 1.031 258 E CA -0.319 56.087 56.400 0.010 0.000 0.857 258 E CB 0.614 30.322 29.700 0.014 0.000 1.040 258 E HN 0.343 nan 8.360 nan 0.000 0.408 259 I N 3.135 123.714 120.570 0.015 0.000 2.689 259 I HA 0.310 4.479 4.170 -0.001 0.000 0.299 259 I C -0.561 175.573 176.117 0.029 0.000 1.059 259 I CA -0.772 60.542 61.300 0.023 0.000 1.055 259 I CB 2.205 40.210 38.000 0.009 0.000 1.243 259 I HN 0.587 nan 8.210 nan 0.000 0.425 260 E N 5.568 125.793 120.200 0.042 0.000 2.224 260 E HA 0.485 4.834 4.350 -0.001 0.000 0.265 260 E C -1.576 175.059 176.600 0.058 0.000 0.878 260 E CA -0.661 55.767 56.400 0.047 0.000 0.759 260 E CB 1.845 31.572 29.700 0.046 0.000 1.164 260 E HN 0.319 nan 8.360 nan 0.000 0.414 261 I N 5.080 125.690 120.570 0.067 0.000 2.355 261 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 261 I C 0.054 176.246 176.117 0.125 0.000 0.999 261 I CA -0.668 60.688 61.300 0.094 0.000 1.163 261 I CB 0.068 38.118 38.000 0.084 0.000 1.316 261 I HN 0.641 nan 8.210 nan 0.000 0.454 262 C N 4.483 123.852 119.300 0.115 0.000 3.318 262 C HA 0.929 5.389 4.460 -0.001 0.000 0.329 262 C C 0.128 175.167 174.990 0.082 0.000 1.449 262 C CA -0.906 58.165 59.018 0.088 0.000 1.397 262 C CB 1.862 29.635 27.740 0.056 0.000 1.810 262 C HN 0.934 nan 8.230 nan 0.000 0.449 263 R N 0.000 120.527 120.500 0.045 0.000 2.786 263 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 263 R CA 0.000 56.119 56.100 0.032 0.000 0.921 263 R CB 0.000 30.326 30.300 0.043 0.000 0.687 263 R HN 0.000 nan 8.270 nan 0.000 0.535