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 2d3r_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 D N 1.912 122.312 120.400 -0.000 0.000 2.417 2 D HA 0.419 5.059 4.640 0.000 0.000 0.250 2 D C -0.067 176.242 176.300 0.016 0.000 1.166 2 D CA 1.050 55.039 54.000 -0.018 0.000 0.881 2 D CB 0.692 41.442 40.800 -0.082 0.000 1.164 2 D HN 0.418 nan 8.370 nan 0.000 0.467 3 T N 3.665 118.231 114.554 0.020 0.000 2.727 3 T HA 0.484 4.834 4.350 0.000 0.000 0.298 3 T C 0.523 175.246 174.700 0.038 0.000 0.942 3 T CA -0.418 61.710 62.100 0.047 0.000 0.997 3 T CB 0.321 69.217 68.868 0.047 0.000 0.917 3 T HN 0.180 nan 8.240 nan 0.000 0.487 4 I N 3.145 123.757 120.570 0.070 0.000 2.499 4 I HA 0.466 4.636 4.170 0.000 0.000 0.288 4 I C -0.741 175.446 176.117 0.117 0.000 1.048 4 I CA -1.120 60.197 61.300 0.028 0.000 1.062 4 I CB 2.246 40.121 38.000 -0.207 0.000 1.238 4 I HN 0.270 nan 8.210 nan 0.000 0.426 5 V N 5.186 125.156 119.914 0.092 0.000 2.540 5 V HA 0.863 4.983 4.120 0.000 0.000 0.302 5 V C -0.189 175.988 176.094 0.138 0.000 1.035 5 V CA -0.290 62.090 62.300 0.133 0.000 0.873 5 V CB 1.708 33.603 31.823 0.119 0.000 0.992 5 V HN 0.860 nan 8.190 nan 0.000 0.428 6 A N 4.255 127.186 122.820 0.185 0.000 2.556 6 A HA 0.901 5.221 4.320 0.000 0.000 0.294 6 A C -1.445 176.286 177.584 0.246 0.000 1.091 6 A CA -0.570 51.586 52.037 0.199 0.000 0.704 6 A CB 2.183 21.260 19.000 0.128 0.000 1.300 6 A HN 0.592 nan 8.150 nan 0.000 0.406 7 V N 2.123 122.217 119.914 0.299 0.000 2.384 7 V HA 0.433 4.553 4.120 0.000 0.000 0.287 7 V C -0.149 176.051 176.094 0.176 0.000 1.020 7 V CA -0.333 62.119 62.300 0.253 0.000 0.850 7 V CB 1.241 33.254 31.823 0.318 0.000 0.987 7 V HN 0.971 nan 8.190 nan 0.000 0.436 8 E N 5.276 125.540 120.200 0.107 0.000 2.166 8 E HA 0.556 4.907 4.350 0.000 0.000 0.275 8 E C -1.290 175.276 176.600 -0.056 0.000 0.941 8 E CA -0.936 55.491 56.400 0.044 0.000 0.784 8 E CB 1.765 31.506 29.700 0.068 0.000 1.115 8 E HN 0.375 nan 8.360 nan 0.000 0.399 9 L N 3.673 124.817 121.223 -0.131 0.000 2.449 9 L HA 0.182 4.522 4.340 0.000 0.000 0.255 9 L C -0.274 176.559 176.870 -0.063 0.000 1.167 9 L CA -0.081 54.579 54.840 -0.300 0.000 1.090 9 L CB 0.100 41.848 42.059 -0.519 0.000 1.385 9 L HN 0.633 nan 8.230 nan 0.000 0.411 10 D N 0.676 121.022 120.400 -0.090 0.000 2.338 10 D HA 0.029 4.669 4.640 0.000 0.000 0.255 10 D C 1.215 177.501 176.300 -0.024 0.000 1.237 10 D CA 0.164 54.072 54.000 -0.153 0.000 0.883 10 D CB 1.171 41.628 40.800 -0.572 0.000 1.087 10 D HN 0.503 nan 8.370 nan 0.000 0.485 11 T N 1.326 115.942 114.554 0.104 0.000 3.069 11 T HA 0.093 4.443 4.350 0.000 0.000 0.252 11 T C 0.150 174.948 174.700 0.163 0.000 1.053 11 T CA -0.252 61.938 62.100 0.150 0.000 0.964 11 T CB -0.224 68.745 68.868 0.168 0.000 1.005 11 T HN 0.331 nan 8.240 nan 0.000 0.532 12 Y N 1.845 122.155 120.300 0.015 0.000 2.386 12 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 12 Y C -3.091 172.842 175.900 0.056 0.000 1.002 12 Y CA -2.734 55.382 58.100 0.027 0.000 1.068 12 Y CB 2.289 40.771 38.460 0.037 0.000 1.203 12 Y HN -0.066 nan 8.280 nan 0.000 0.443 13 P HA 0.233 nan 4.420 nan 0.000 0.274 13 P C -1.338 175.827 177.300 -0.226 0.000 1.470 13 P CA -0.017 62.952 63.100 -0.219 0.000 1.001 13 P CB 0.042 31.605 31.700 -0.228 0.000 1.332 14 N N 1.304 120.023 118.700 0.031 0.000 2.968 14 N HA 0.032 4.772 4.740 0.000 0.000 0.271 14 N C 1.394 176.919 175.510 0.026 0.000 1.174 14 N CA -0.110 53.000 53.050 0.100 0.000 1.096 14 N CB 0.073 38.666 38.487 0.177 0.000 1.403 14 N HN 0.365 nan 8.380 nan 0.000 0.522 15 T N -2.356 112.185 114.554 -0.022 0.000 2.929 15 T HA -0.204 4.146 4.350 0.000 0.000 0.271 15 T C 1.342 176.028 174.700 -0.024 0.000 1.085 15 T CA 0.963 63.036 62.100 -0.045 0.000 1.125 15 T CB -0.102 68.729 68.868 -0.062 0.000 0.874 15 T HN 0.411 nan 8.240 nan 0.000 0.494 16 D N 2.391 122.792 120.400 0.002 0.000 2.392 16 D HA -0.063 4.578 4.640 0.000 0.000 0.228 16 D C 1.454 177.752 176.300 -0.002 0.000 1.003 16 D CA 0.428 54.430 54.000 0.003 0.000 0.917 16 D CB -0.529 40.282 40.800 0.018 0.000 0.890 16 D HN 0.801 nan 8.370 nan 0.000 0.532 17 I N -5.756 114.812 120.570 -0.003 0.000 3.817 17 I HA 0.600 4.770 4.170 0.000 0.000 0.325 17 I C 1.064 177.161 176.117 -0.033 0.000 1.550 17 I CA -0.314 60.978 61.300 -0.014 0.000 1.100 17 I CB 0.906 38.906 38.000 -0.000 0.000 1.216 17 I HN -0.027 nan 8.210 nan 0.000 0.481 18 G N 0.528 109.300 108.800 -0.047 0.000 2.176 18 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 18 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 18 G C -0.295 174.539 174.900 -0.109 0.000 0.986 18 G CA -0.057 44.999 45.100 -0.074 0.000 0.643 18 G HN 0.442 nan 8.290 nan 0.000 0.522 19 D N 2.373 122.718 120.400 -0.091 0.000 2.424 19 D HA 0.410 5.050 4.640 0.000 0.000 0.244 19 D C -1.343 174.780 176.300 -0.294 0.000 1.134 19 D CA -0.800 53.107 54.000 -0.154 0.000 0.881 19 D CB 1.237 42.051 40.800 0.024 0.000 1.191 19 D HN 0.223 nan 8.370 nan 0.000 0.445 20 P HA 0.010 nan 4.420 nan 0.000 0.269 20 P C 0.079 176.985 177.300 -0.656 0.000 1.215 20 P CA -0.349 62.351 63.100 -0.668 0.000 0.780 20 P CB 0.557 31.637 31.700 -1.034 0.000 0.898 21 N N 1.330 119.733 118.700 -0.495 0.000 2.715 21 N HA -0.007 4.733 4.740 0.000 0.000 0.254 21 N C -0.766 174.686 175.510 -0.098 0.000 1.306 21 N CA -0.027 52.886 53.050 -0.228 0.000 0.956 21 N CB -1.130 37.310 38.487 -0.078 0.000 1.296 21 N HN 0.343 nan 8.380 nan 0.000 0.512 22 Y N -3.642 116.673 120.300 0.024 0.000 2.788 22 Y HA 0.403 4.953 4.550 0.000 0.000 0.335 22 Y C -0.549 175.462 175.900 0.184 0.000 1.287 22 Y CA -1.451 56.680 58.100 0.052 0.000 1.068 22 Y CB 0.405 38.892 38.460 0.046 0.000 1.340 22 Y HN -0.161 nan 8.280 nan 0.000 0.449 23 Q N 2.102 122.134 119.800 0.386 0.000 2.373 23 Q HA 0.348 4.688 4.340 0.000 0.000 0.255 23 Q C -0.659 175.687 176.000 0.576 0.000 0.980 23 Q CA -0.031 55.959 55.803 0.312 0.000 0.882 23 Q CB 0.553 29.360 28.738 0.115 0.000 1.249 23 Q HN 0.849 nan 8.270 nan 0.000 0.438 24 H N -0.390 118.955 119.070 0.457 0.000 2.932 24 H HA 0.478 5.035 4.556 0.000 0.000 0.307 24 H C -1.531 174.015 175.328 0.364 0.000 1.391 24 H CA -0.885 55.442 56.048 0.465 0.000 1.130 24 H CB 0.839 30.790 29.762 0.316 0.000 1.836 24 H HN 0.630 nan 8.280 nan 0.000 0.522 25 I N 0.495 121.268 120.570 0.339 0.000 2.562 25 I HA 0.678 4.848 4.170 0.000 0.000 0.301 25 I C -0.503 175.730 176.117 0.192 0.000 1.003 25 I CA -0.354 60.989 61.300 0.070 0.000 1.127 25 I CB 1.729 39.665 38.000 -0.107 0.000 1.304 25 I HN 0.898 nan 8.210 nan 0.000 0.446 26 G N 7.128 116.008 108.800 0.134 0.000 2.698 26 G HA2 0.466 4.427 3.960 0.000 0.000 0.293 26 G HA3 0.466 4.427 3.960 0.000 0.000 0.293 26 G C -1.461 173.508 174.900 0.115 0.000 1.437 26 G CA -0.529 44.661 45.100 0.150 0.000 0.852 26 G HN 0.383 nan 8.290 nan 0.000 0.499 27 I N 2.047 122.667 120.570 0.083 0.000 2.312 27 I HA 0.271 4.441 4.170 0.000 0.000 0.290 27 I C -0.843 175.300 176.117 0.044 0.000 1.008 27 I CA -0.932 60.422 61.300 0.090 0.000 1.226 27 I CB 1.163 39.221 38.000 0.097 0.000 1.371 27 I HN 0.249 nan 8.210 nan 0.000 0.468 28 N N 7.272 126.041 118.700 0.116 0.000 2.437 28 N HA 0.430 5.170 4.740 0.000 0.000 0.259 28 N C -0.608 174.991 175.510 0.148 0.000 0.983 28 N CA -0.340 52.785 53.050 0.126 0.000 0.937 28 N CB 2.188 40.820 38.487 0.242 0.000 1.122 28 N HN 0.432 nan 8.380 nan 0.000 0.499 29 I N 2.145 122.761 120.570 0.077 0.000 2.371 29 I HA 0.133 4.303 4.170 0.000 0.000 0.282 29 I C 0.501 176.661 176.117 0.072 0.000 1.031 29 I CA -0.210 61.153 61.300 0.104 0.000 1.180 29 I CB 0.544 38.615 38.000 0.118 0.000 1.336 29 I HN 0.434 nan 8.210 nan 0.000 0.467 30 K N 2.227 122.728 120.400 0.167 0.000 3.020 30 K HA -0.215 4.106 4.320 0.000 0.000 0.266 30 K C -0.073 176.445 176.600 -0.137 0.000 1.067 30 K CA 1.006 57.390 56.287 0.162 0.000 0.780 30 K CB -0.956 31.597 32.500 0.089 0.000 1.220 30 K HN 0.590 nan 8.250 nan 0.000 0.483 31 S N -0.833 114.540 115.700 -0.546 0.000 2.580 31 S HA 0.288 4.759 4.470 0.000 0.000 0.281 31 S C 0.029 174.032 174.600 -0.995 0.000 1.129 31 S CA -0.949 56.651 58.200 -1.000 0.000 0.862 31 S CB 1.345 64.293 63.200 -0.420 0.000 1.090 31 S HN 0.195 nan 8.310 nan 0.000 0.451 32 I N 2.016 122.020 120.570 -0.944 0.000 3.111 32 I HA 0.125 4.296 4.170 0.000 0.000 0.272 32 I C 0.630 176.669 176.117 -0.129 0.000 1.268 32 I CA 0.397 61.531 61.300 -0.276 0.000 1.467 32 I CB -0.117 37.856 38.000 -0.045 0.000 1.087 32 I HN 0.556 nan 8.210 nan 0.000 0.467 33 R N 1.293 121.682 120.500 -0.186 0.000 2.429 33 R HA 0.142 4.482 4.340 0.000 0.000 0.302 33 R C 0.194 176.423 176.300 -0.119 0.000 1.268 33 R CA -0.218 55.809 56.100 -0.123 0.000 1.090 33 R CB 0.228 30.452 30.300 -0.127 0.000 1.102 33 R HN 0.115 nan 8.270 nan 0.000 0.522 34 S N 2.833 118.487 115.700 -0.076 0.000 2.552 34 S HA -0.005 4.466 4.470 0.000 0.000 0.289 34 S C 1.130 175.632 174.600 -0.164 0.000 1.304 34 S CA -0.351 57.801 58.200 -0.081 0.000 1.063 34 S CB 0.795 63.991 63.200 -0.006 0.000 0.848 34 S HN 0.443 nan 8.310 nan 0.000 0.499 35 K N 0.992 121.216 120.400 -0.293 0.000 2.288 35 K HA 0.112 4.432 4.320 0.000 0.000 0.201 35 K C 0.664 177.011 176.600 -0.421 0.000 1.048 35 K CA 0.578 56.554 56.287 -0.518 0.000 0.956 35 K CB -0.200 31.589 32.500 -1.185 0.000 0.746 35 K HN 0.689 nan 8.250 nan 0.000 0.461 36 A N 0.864 123.530 122.820 -0.258 0.000 2.520 36 A HA 0.555 4.875 4.320 0.000 0.000 0.298 36 A C -0.686 176.893 177.584 -0.008 0.000 1.051 36 A CA -0.625 51.371 52.037 -0.069 0.000 0.690 36 A CB 1.454 20.476 19.000 0.036 0.000 1.281 36 A HN 0.126 nan 8.150 nan 0.000 0.402 37 T N -1.135 113.432 114.554 0.023 0.000 2.903 37 T HA 0.862 5.212 4.350 0.000 0.000 0.299 37 T C -0.595 174.181 174.700 0.126 0.000 1.093 37 T CA -0.639 61.499 62.100 0.065 0.000 1.002 37 T CB 1.889 70.723 68.868 -0.056 0.000 1.127 37 T HN 0.767 nan 8.240 nan 0.000 0.488 38 T N 1.206 115.886 114.554 0.210 0.000 2.952 38 T HA 0.531 4.881 4.350 0.000 0.000 0.305 38 T C -0.281 174.639 174.700 0.366 0.000 1.064 38 T CA -0.923 61.321 62.100 0.241 0.000 1.008 38 T CB 2.012 70.984 68.868 0.173 0.000 1.078 38 T HN 0.914 nan 8.240 nan 0.000 0.459 39 R N 1.398 122.092 120.500 0.323 0.000 2.583 39 R HA 0.186 4.526 4.340 0.000 0.000 0.274 39 R C -1.304 175.205 176.300 0.347 0.000 0.998 39 R CA 0.206 56.450 56.100 0.240 0.000 1.081 39 R CB 0.331 30.489 30.300 -0.237 0.000 0.940 39 R HN 0.699 nan 8.270 nan 0.000 0.413 40 W N 5.286 126.688 121.300 0.170 0.000 3.211 40 W HA 0.347 5.008 4.660 0.001 0.000 0.335 40 W C -1.726 174.874 176.519 0.134 0.000 1.113 40 W CA -0.887 56.548 57.345 0.150 0.000 1.235 40 W CB 1.340 30.902 29.460 0.170 0.000 1.365 40 W HN 0.543 nan 8.180 nan 0.000 0.476 41 N N 4.979 123.420 118.700 -0.432 0.000 2.457 41 N HA 0.250 4.990 4.740 0.000 0.000 0.250 41 N C -0.773 174.209 175.510 -0.881 0.000 0.982 41 N CA -0.335 52.405 53.050 -0.517 0.000 0.941 41 N CB 2.035 40.364 38.487 -0.263 0.000 1.120 41 N HN 0.197 nan 8.380 nan 0.000 0.505 42 V N 2.901 122.251 119.914 -0.940 0.000 2.599 42 V HA -0.072 4.048 4.120 0.000 0.000 0.300 42 V C 0.679 176.511 176.094 -0.436 0.000 1.034 42 V CA 0.302 62.157 62.300 -0.742 0.000 1.115 42 V CB 0.218 31.777 31.823 -0.439 0.000 0.934 42 V HN 0.489 nan 8.190 nan 0.000 0.485 43 Q N 3.272 122.783 119.800 -0.482 0.000 2.400 43 Q HA 0.236 4.577 4.340 0.000 0.000 0.255 43 Q C -0.275 175.585 176.000 -0.234 0.000 1.008 43 Q CA -0.456 55.047 55.803 -0.501 0.000 0.841 43 Q CB 1.275 29.447 28.738 -0.943 0.000 1.220 43 Q HN 0.704 nan 8.270 nan 0.000 0.474 44 D N 1.308 121.632 120.400 -0.126 0.000 2.450 44 D HA 0.064 4.704 4.640 0.000 0.000 0.247 44 D C 0.878 177.176 176.300 -0.004 0.000 1.162 44 D CA 1.375 55.360 54.000 -0.026 0.000 0.879 44 D CB 0.747 41.532 40.800 -0.026 0.000 1.163 44 D HN 0.887 nan 8.370 nan 0.000 0.472 45 G N 3.415 112.250 108.800 0.058 0.000 2.175 45 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 45 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 45 G C 0.147 175.097 174.900 0.084 0.000 0.982 45 G CA -0.063 45.076 45.100 0.064 0.000 0.641 45 G HN 0.495 nan 8.290 nan 0.000 0.527 46 K N 0.588 121.066 120.400 0.129 0.000 2.244 46 K HA 0.597 4.917 4.320 0.000 0.000 0.260 46 K C 0.327 177.106 176.600 0.298 0.000 0.951 46 K CA -0.818 55.583 56.287 0.189 0.000 0.826 46 K CB 2.216 34.775 32.500 0.098 0.000 1.108 46 K HN 0.095 nan 8.250 nan 0.000 0.433 47 V N 2.962 122.953 119.914 0.128 0.000 2.409 47 V HA 0.105 4.226 4.120 0.000 0.000 0.270 47 V C 1.043 176.949 176.094 -0.314 0.000 1.019 47 V CA 0.041 62.298 62.300 -0.072 0.000 1.066 47 V CB 0.133 31.926 31.823 -0.050 0.000 1.021 47 V HN 0.802 nan 8.190 nan 0.000 0.476 48 G N 4.010 112.217 108.800 -0.989 0.000 2.462 48 G HA2 0.649 4.609 3.960 0.000 0.000 0.319 48 G HA3 0.649 4.609 3.960 0.000 0.000 0.319 48 G C -0.429 173.646 174.900 -1.376 0.000 1.171 48 G CA -0.390 43.727 45.100 -1.639 0.000 0.920 48 G HN 0.585 nan 8.290 nan 0.000 0.499 49 T N -0.294 113.761 114.554 -0.831 0.000 2.861 49 T HA 0.677 5.027 4.350 0.000 0.000 0.287 49 T C -0.392 173.998 174.700 -0.517 0.000 1.003 49 T CA -0.202 61.551 62.100 -0.577 0.000 0.977 49 T CB 1.841 70.474 68.868 -0.391 0.000 0.996 49 T HN 0.975 nan 8.240 nan 0.000 0.448 50 A N 2.922 125.306 122.820 -0.726 0.000 2.359 50 A HA 0.726 5.046 4.320 0.000 0.000 0.303 50 A C -0.947 176.199 177.584 -0.730 0.000 1.066 50 A CA -0.830 50.777 52.037 -0.716 0.000 0.730 50 A CB 0.886 19.270 19.000 -1.026 0.000 1.211 50 A HN 0.925 nan 8.150 nan 0.000 0.439 51 H N 2.101 121.070 119.070 -0.168 0.000 2.529 51 H HA 0.596 5.152 4.556 0.000 0.000 0.348 51 H C -1.239 174.057 175.328 -0.054 0.000 1.079 51 H CA -0.333 55.661 56.048 -0.089 0.000 1.198 51 H CB 1.742 31.464 29.762 -0.067 0.000 1.521 51 H HN 0.497 nan 8.280 nan 0.000 0.514 52 I N 1.076 121.686 120.570 0.068 0.000 2.693 52 I HA 0.334 4.504 4.170 0.000 0.000 0.303 52 I C 0.091 176.240 176.117 0.053 0.000 1.025 52 I CA -0.292 61.047 61.300 0.064 0.000 1.086 52 I CB 2.211 40.232 38.000 0.036 0.000 1.268 52 I HN 0.403 nan 8.210 nan 0.000 0.440 53 S N 3.336 119.057 115.700 0.035 0.000 2.543 53 S HA 0.671 5.141 4.470 0.000 0.000 0.271 53 S C -1.969 172.556 174.600 -0.124 0.000 1.148 53 S CA -0.433 57.727 58.200 -0.068 0.000 0.914 53 S CB 0.889 64.052 63.200 -0.061 0.000 1.096 53 S HN 0.455 nan 8.310 nan 0.000 0.471 54 Y N 3.899 123.873 120.300 -0.543 0.000 2.544 54 Y HA 0.656 5.206 4.550 0.000 0.000 0.342 54 Y C -1.164 174.494 175.900 -0.403 0.000 1.062 54 Y CA -0.711 57.051 58.100 -0.562 0.000 1.023 54 Y CB 1.573 39.455 38.460 -0.963 0.000 1.308 54 Y HN 0.679 nan 8.280 nan 0.000 0.457 55 N N 2.245 120.261 118.700 -1.140 0.000 2.336 55 N HA 0.128 4.868 4.740 0.000 0.000 0.290 55 N C -0.225 174.726 175.510 -0.932 0.000 1.058 55 N CA 0.258 52.838 53.050 -0.784 0.000 0.865 55 N CB 2.237 40.481 38.487 -0.406 0.000 1.581 55 N HN 0.758 nan 8.380 nan 0.000 0.480 56 S N 1.657 117.076 115.700 -0.469 0.000 2.474 56 S HA -0.052 4.418 4.470 0.000 0.000 0.235 56 S C 1.572 176.116 174.600 -0.094 0.000 0.997 56 S CA 0.805 58.914 58.200 -0.153 0.000 0.949 56 S CB -0.161 63.141 63.200 0.169 0.000 0.766 56 S HN 0.323 nan 8.310 nan 0.000 0.517 57 V N 1.882 121.716 119.914 -0.135 0.000 2.379 57 V HA 0.113 4.234 4.120 0.000 0.000 0.243 57 V C 3.087 179.117 176.094 -0.107 0.000 1.035 57 V CA 1.283 63.532 62.300 -0.085 0.000 1.035 57 V CB -1.411 30.368 31.823 -0.074 0.000 0.673 57 V HN 0.601 nan 8.190 nan 0.000 0.457 58 A N -0.793 121.925 122.820 -0.170 0.000 1.969 58 A HA -0.149 4.172 4.320 0.000 0.000 0.218 58 A C 1.302 178.807 177.584 -0.131 0.000 1.169 58 A CA 1.072 53.018 52.037 -0.152 0.000 0.635 58 A CB -0.476 18.414 19.000 -0.183 0.000 0.810 58 A HN 0.603 nan 8.150 nan 0.000 0.445 59 K N -1.410 118.884 120.400 -0.177 0.000 3.451 59 K HA -0.198 4.122 4.320 0.000 0.000 0.273 59 K C -0.084 176.549 176.600 0.056 0.000 0.944 59 K CA 1.087 57.372 56.287 -0.003 0.000 0.734 59 K CB -1.295 31.220 32.500 0.026 0.000 1.437 59 K HN 0.671 nan 8.250 nan 0.000 0.454 60 R N 1.377 121.901 120.500 0.040 0.000 2.605 60 R HA 0.263 4.603 4.340 0.000 0.000 0.291 60 R C -1.679 174.724 176.300 0.172 0.000 1.226 60 R CA -0.794 55.348 56.100 0.071 0.000 0.981 60 R CB 0.828 31.116 30.300 -0.018 0.000 1.215 60 R HN 0.171 nan 8.270 nan 0.000 0.428 61 L N 4.295 125.685 121.223 0.277 0.000 2.255 61 L HA 0.534 4.874 4.340 0.000 0.000 0.289 61 L C -0.871 176.114 176.870 0.191 0.000 1.046 61 L CA 0.239 55.253 54.840 0.289 0.000 0.816 61 L CB 1.414 43.640 42.059 0.278 0.000 1.197 61 L HN 0.715 nan 8.230 nan 0.000 0.427 62 S N 3.945 119.725 115.700 0.134 0.000 2.532 62 S HA 0.990 5.460 4.470 0.000 0.000 0.301 62 S C -0.464 174.198 174.600 0.103 0.000 1.083 62 S CA -0.358 57.904 58.200 0.104 0.000 1.025 62 S CB 1.882 65.117 63.200 0.058 0.000 1.056 62 S HN 1.013 nan 8.310 nan 0.000 0.494 63 A N 2.097 124.973 122.820 0.094 0.000 2.475 63 A HA 0.839 5.159 4.320 0.000 0.000 0.301 63 A C -1.210 176.404 177.584 0.050 0.000 1.059 63 A CA -0.728 51.355 52.037 0.077 0.000 0.710 63 A CB 1.379 20.431 19.000 0.086 0.000 1.288 63 A HN 0.912 nan 8.150 nan 0.000 0.408 64 I N 2.395 122.990 120.570 0.042 0.000 2.548 64 I HA 0.544 4.715 4.170 0.000 0.000 0.287 64 I C -1.597 174.522 176.117 0.004 0.000 1.103 64 I CA -0.488 60.840 61.300 0.047 0.000 1.049 64 I CB 1.531 39.581 38.000 0.084 0.000 1.232 64 I HN 0.575 nan 8.210 nan 0.000 0.429 65 V N 8.017 127.903 119.914 -0.047 0.000 2.588 65 V HA 0.872 4.992 4.120 0.000 0.000 0.304 65 V C -0.617 175.506 176.094 0.049 0.000 1.042 65 V CA 0.097 62.334 62.300 -0.105 0.000 0.877 65 V CB 2.100 33.729 31.823 -0.323 0.000 0.996 65 V HN 0.935 nan 8.190 nan 0.000 0.425 66 S N 5.232 120.939 115.700 0.013 0.000 2.688 66 S HA 0.826 5.296 4.470 0.000 0.000 0.275 66 S C -1.523 173.019 174.600 -0.097 0.000 1.175 66 S CA -0.743 57.516 58.200 0.099 0.000 0.818 66 S CB 1.780 65.039 63.200 0.099 0.000 1.157 66 S HN 0.735 nan 8.310 nan 0.000 0.482 67 Y N -0.335 120.024 120.300 0.099 0.000 2.581 67 Y HA 0.617 5.167 4.550 0.001 0.000 0.345 67 Y C -2.610 173.305 175.900 0.027 0.000 1.036 67 Y CA -2.131 55.991 58.100 0.037 0.000 1.042 67 Y CB 1.124 39.616 38.460 0.054 0.000 1.289 67 Y HN 0.483 nan 8.280 nan 0.000 0.471 68 P HA -0.055 nan 4.420 nan 0.000 0.261 68 P C 0.044 177.401 177.300 0.095 0.000 1.158 68 P CA 0.556 63.716 63.100 0.101 0.000 0.758 68 P CB 0.142 31.890 31.700 0.080 0.000 0.763 69 G N 3.425 112.266 108.800 0.068 0.000 2.572 69 G HA2 -0.055 3.906 3.960 0.000 0.000 0.254 69 G HA3 -0.055 3.906 3.960 0.000 0.000 0.254 69 G C 1.391 176.324 174.900 0.054 0.000 0.688 69 G CA 0.092 45.226 45.100 0.058 0.000 1.025 69 G HN 0.655 nan 8.290 nan 0.000 0.313 70 G N 0.992 109.825 108.800 0.054 0.000 2.575 70 G HA2 0.104 4.064 3.960 0.000 0.000 0.215 70 G HA3 0.104 4.064 3.960 0.000 0.000 0.215 70 G C 0.976 175.926 174.900 0.083 0.000 1.262 70 G CA 1.413 46.549 45.100 0.059 0.000 0.807 70 G HN 1.485 nan 8.290 nan 0.000 0.567 71 S N -1.006 114.767 115.700 0.122 0.000 2.413 71 S HA 0.494 4.965 4.470 0.000 0.000 0.170 71 S C -0.877 173.843 174.600 0.201 0.000 1.294 71 S CA -0.078 58.201 58.200 0.132 0.000 1.201 71 S CB 0.460 63.730 63.200 0.117 0.000 1.328 71 S HN 0.609 nan 8.310 nan 0.000 0.418 72 S N 3.074 118.877 115.700 0.171 0.000 2.521 72 S HA 0.864 5.334 4.470 0.000 0.000 0.295 72 S C -0.504 174.209 174.600 0.188 0.000 1.098 72 S CA -0.302 58.012 58.200 0.190 0.000 0.999 72 S CB 1.608 64.886 63.200 0.130 0.000 1.034 72 S HN 1.033 nan 8.310 nan 0.000 0.483 73 A N 2.872 125.830 122.820 0.230 0.000 2.331 73 A HA 0.801 5.121 4.320 0.000 0.000 0.320 73 A C -0.037 177.616 177.584 0.115 0.000 1.138 73 A CA -0.660 51.503 52.037 0.209 0.000 0.790 73 A CB 1.509 20.727 19.000 0.365 0.000 1.206 73 A HN 0.940 nan 8.150 nan 0.000 0.470 74 T N 0.547 115.163 114.554 0.103 0.000 2.876 74 T HA 0.646 4.997 4.350 0.000 0.000 0.289 74 T C -1.558 173.193 174.700 0.085 0.000 1.014 74 T CA -0.503 61.643 62.100 0.077 0.000 0.986 74 T CB 1.305 70.213 68.868 0.067 0.000 1.021 74 T HN 1.560 nan 8.240 nan 0.000 0.458 75 V N 4.041 124.005 119.914 0.082 0.000 2.851 75 V HA 0.833 4.953 4.120 0.000 0.000 0.307 75 V C -0.938 175.224 176.094 0.114 0.000 1.129 75 V CA -0.119 62.242 62.300 0.101 0.000 0.932 75 V CB 2.285 34.173 31.823 0.107 0.000 1.024 75 V HN 1.324 nan 8.190 nan 0.000 0.426 76 S N 5.363 121.142 115.700 0.132 0.000 2.651 76 S HA 0.892 5.362 4.470 0.000 0.000 0.279 76 S C -1.420 173.325 174.600 0.241 0.000 1.148 76 S CA -0.751 57.545 58.200 0.161 0.000 0.837 76 S CB 2.253 65.520 63.200 0.112 0.000 1.138 76 S HN 1.436 nan 8.310 nan 0.000 0.478 77 Y N 0.482 120.831 120.300 0.080 0.000 2.390 77 Y HA 0.415 4.965 4.550 0.001 0.000 0.324 77 Y C -2.114 173.838 175.900 0.086 0.000 1.151 77 Y CA -0.877 57.268 58.100 0.075 0.000 1.053 77 Y CB 1.408 39.915 38.460 0.077 0.000 1.277 77 Y HN 0.766 nan 8.280 nan 0.000 0.432 78 D N 4.904 125.055 120.400 -0.415 0.000 2.312 78 D HA 0.490 5.130 4.640 0.000 0.000 0.252 78 D C -1.002 174.980 176.300 -0.530 0.000 1.150 78 D CA 0.440 54.247 54.000 -0.320 0.000 0.870 78 D CB 1.910 42.587 40.800 -0.205 0.000 1.153 78 D HN 0.392 nan 8.370 nan 0.000 0.457 79 V N 2.231 122.023 119.914 -0.204 0.000 2.950 79 V HA 0.110 4.230 4.120 0.000 0.000 0.295 79 V C -1.624 174.503 176.094 0.056 0.000 1.297 79 V CA -0.872 61.353 62.300 -0.124 0.000 0.962 79 V CB 2.555 34.334 31.823 -0.073 0.000 1.081 79 V HN 0.385 nan 8.190 nan 0.000 0.432 80 D N 5.318 125.736 120.400 0.030 0.000 2.483 80 D HA 0.253 4.894 4.640 0.000 0.000 0.220 80 D C 1.152 177.463 176.300 0.019 0.000 1.173 80 D CA 0.006 54.043 54.000 0.062 0.000 0.964 80 D CB 0.814 41.614 40.800 0.002 0.000 1.046 80 D HN 0.593 nan 8.370 nan 0.000 0.517 81 L N 2.526 123.754 121.223 0.008 0.000 2.456 81 L HA -0.085 4.255 4.340 0.000 0.000 0.224 81 L C 1.265 178.096 176.870 -0.064 0.000 1.148 81 L CA 0.647 55.434 54.840 -0.088 0.000 0.825 81 L CB -0.206 41.658 42.059 -0.325 0.000 0.937 81 L HN 0.234 nan 8.230 nan 0.000 0.450 82 N N -0.657 117.989 118.700 -0.090 0.000 2.398 82 N HA -0.021 4.719 4.740 0.000 0.000 0.188 82 N C 1.012 176.272 175.510 -0.417 0.000 1.122 82 N CA 0.138 53.011 53.050 -0.295 0.000 0.866 82 N CB 0.154 38.326 38.487 -0.525 0.000 0.970 82 N HN 0.304 nan 8.380 nan 0.000 0.462 83 N N -0.078 118.481 118.700 -0.235 0.000 2.205 83 N HA 0.245 4.986 4.740 0.000 0.000 0.201 83 N C 0.527 175.984 175.510 -0.087 0.000 1.128 83 N CA 0.283 53.225 53.050 -0.179 0.000 0.867 83 N CB 0.886 39.293 38.487 -0.133 0.000 0.996 83 N HN 0.255 nan 8.380 nan 0.000 0.503 84 I N 0.073 120.606 120.570 -0.061 0.000 4.124 84 I HA 0.146 4.316 4.170 0.000 0.000 0.311 84 I C 0.175 176.296 176.117 0.007 0.000 1.259 84 I CA 0.291 61.585 61.300 -0.010 0.000 1.315 84 I CB 0.735 38.743 38.000 0.015 0.000 1.223 84 I HN -0.114 nan 8.210 nan 0.000 0.441 85 L N 2.626 123.850 121.223 0.002 0.000 2.344 85 L HA 0.420 4.760 4.340 0.000 0.000 0.272 85 L C -2.163 174.741 176.870 0.057 0.000 1.035 85 L CA -1.906 52.955 54.840 0.035 0.000 0.807 85 L CB 0.448 42.532 42.059 0.042 0.000 1.237 85 L HN -0.133 nan 8.230 nan 0.000 0.442 86 P HA 0.050 nan 4.420 nan 0.000 0.269 86 P C 0.257 177.670 177.300 0.188 0.000 1.209 86 P CA -0.200 62.981 63.100 0.135 0.000 0.776 86 P CB 0.879 32.665 31.700 0.143 0.000 0.876 87 E N 0.944 121.290 120.200 0.244 0.000 2.119 87 E HA -0.216 4.134 4.350 0.000 0.000 0.221 87 E C -0.117 176.591 176.600 0.180 0.000 1.062 87 E CA 1.821 58.387 56.400 0.278 0.000 0.894 87 E CB -0.186 29.715 29.700 0.336 0.000 0.785 87 E HN 0.532 nan 8.360 nan 0.000 0.472 88 W N 0.087 121.499 121.300 0.187 0.000 2.438 88 W HA 0.353 5.013 4.660 -0.000 0.000 0.324 88 W C -0.012 176.556 176.519 0.083 0.000 1.119 88 W CA -0.627 56.789 57.345 0.120 0.000 1.221 88 W CB 1.161 30.626 29.460 0.009 0.000 1.253 88 W HN -0.129 nan 8.180 nan 0.000 0.555 89 V N 0.351 120.445 119.914 0.301 0.000 3.182 89 V HA 0.716 4.836 4.120 0.000 0.000 0.308 89 V C -1.079 175.085 176.094 0.117 0.000 1.240 89 V CA -1.895 60.498 62.300 0.154 0.000 1.063 89 V CB 2.131 33.995 31.823 0.070 0.000 1.076 89 V HN 0.548 nan 8.190 nan 0.000 0.446 90 R N 0.292 120.807 120.500 0.026 0.000 2.599 90 R HA 0.803 5.143 4.340 0.000 0.000 0.295 90 R C -0.785 175.409 176.300 -0.176 0.000 0.963 90 R CA -0.445 55.635 56.100 -0.034 0.000 0.883 90 R CB 2.114 32.391 30.300 -0.039 0.000 1.171 90 R HN 1.115 nan 8.270 nan 0.000 0.450 91 V N 0.364 120.136 119.914 -0.237 0.000 2.539 91 V HA 1.002 5.122 4.120 0.000 0.000 0.292 91 V C 0.056 175.907 176.094 -0.406 0.000 1.045 91 V CA -0.138 61.894 62.300 -0.447 0.000 0.945 91 V CB 1.355 32.835 31.823 -0.573 0.000 0.993 91 V HN 0.846 nan 8.190 nan 0.000 0.464 92 G N 3.004 111.203 108.800 -1.001 0.000 2.600 92 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 92 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 92 G C -1.801 172.402 174.900 -1.163 0.000 1.408 92 G CA -1.092 43.398 45.100 -1.017 0.000 0.782 92 G HN 0.896 nan 8.290 nan 0.000 0.482 93 L N 0.928 121.686 121.223 -0.775 0.000 2.362 93 L HA 0.779 5.119 4.340 0.000 0.000 0.271 93 L C 0.197 177.010 176.870 -0.096 0.000 1.002 93 L CA -0.882 53.650 54.840 -0.514 0.000 0.818 93 L CB 2.260 43.831 42.059 -0.813 0.000 1.298 93 L HN 0.743 nan 8.230 nan 0.000 0.420 94 S N 1.769 117.463 115.700 -0.011 0.000 2.564 94 S HA 0.973 5.443 4.470 0.000 0.000 0.274 94 S C -1.031 173.506 174.600 -0.106 0.000 1.124 94 S CA -0.385 57.783 58.200 -0.053 0.000 0.869 94 S CB 2.480 65.606 63.200 -0.123 0.000 1.105 94 S HN 0.902 nan 8.310 nan 0.000 0.472 95 A N 1.278 124.037 122.820 -0.101 0.000 2.594 95 A HA 0.969 5.290 4.320 0.000 0.000 0.291 95 A C -0.509 177.039 177.584 -0.061 0.000 1.105 95 A CA -0.348 51.645 52.037 -0.073 0.000 0.694 95 A CB 1.337 20.300 19.000 -0.061 0.000 1.291 95 A HN 2.229 nan 8.150 nan 0.000 0.410 96 S N -0.568 115.110 115.700 -0.035 0.000 2.550 96 S HA 0.837 5.308 4.470 0.000 0.000 0.270 96 S C -0.573 174.023 174.600 -0.008 0.000 1.145 96 S CA 0.089 58.271 58.200 -0.028 0.000 0.852 96 S CB 1.348 64.527 63.200 -0.035 0.000 1.119 96 S HN 2.069 nan 8.310 nan 0.000 0.465 97 T N -0.644 113.904 114.554 -0.011 0.000 2.908 97 T HA 0.872 5.222 4.350 0.000 0.000 0.290 97 T C 0.592 175.277 174.700 -0.025 0.000 1.034 97 T CA -0.277 61.821 62.100 -0.004 0.000 1.010 97 T CB 1.277 70.149 68.868 0.006 0.000 1.068 97 T HN 1.139 nan 8.240 nan 0.000 0.481 98 G N 0.564 109.340 108.800 -0.040 0.000 2.945 98 G HA2 0.460 4.420 3.960 0.000 0.000 0.156 98 G HA3 0.460 4.420 3.960 0.000 0.000 0.156 98 G C 0.761 175.606 174.900 -0.092 0.000 1.375 98 G CA -0.272 44.782 45.100 -0.077 0.000 1.039 98 G HN 0.771 nan 8.290 nan 0.000 0.586 99 L N -0.665 120.462 121.223 -0.160 0.000 1.989 99 L HA 0.105 4.445 4.340 0.000 0.000 0.211 99 L C 0.870 177.597 176.870 -0.238 0.000 1.071 99 L CA 0.895 55.593 54.840 -0.237 0.000 0.749 99 L CB -1.165 40.673 42.059 -0.368 0.000 0.890 99 L HN 0.333 nan 8.230 nan 0.000 0.431 100 Y N 1.970 122.201 120.300 -0.115 0.000 2.397 100 Y HA 0.359 4.909 4.550 0.000 0.000 0.335 100 Y C 0.780 176.642 175.900 -0.064 0.000 1.213 100 Y CA -0.354 57.696 58.100 -0.083 0.000 1.391 100 Y CB 0.244 38.640 38.460 -0.107 0.000 1.293 100 Y HN 0.217 nan 8.280 nan 0.000 0.557 101 K N 1.941 122.431 120.400 0.151 0.000 2.433 101 K HA 0.712 5.032 4.320 0.000 0.000 0.252 101 K C -1.296 175.353 176.600 0.082 0.000 1.015 101 K CA -0.931 55.404 56.287 0.080 0.000 0.860 101 K CB 3.107 35.636 32.500 0.047 0.000 1.359 101 K HN 0.817 nan 8.250 nan 0.000 0.452 102 E N -0.487 119.753 120.200 0.066 0.000 2.401 102 E HA 0.185 4.535 4.350 0.000 0.000 0.280 102 E C -1.262 175.380 176.600 0.069 0.000 1.039 102 E CA -0.839 55.606 56.400 0.074 0.000 0.814 102 E CB 1.288 31.042 29.700 0.089 0.000 1.275 102 E HN 0.657 nan 8.360 nan 0.000 0.448 103 T N -0.080 114.523 114.554 0.081 0.000 2.907 103 T HA 0.367 4.717 4.350 0.000 0.000 0.298 103 T C -0.163 174.598 174.700 0.102 0.000 1.017 103 T CA -0.570 61.579 62.100 0.081 0.000 1.118 103 T CB 0.068 68.991 68.868 0.091 0.000 0.948 103 T HN 0.499 nan 8.240 nan 0.000 0.531 104 N N 1.421 120.169 118.700 0.080 0.000 2.886 104 N HA 0.254 4.994 4.740 0.000 0.000 0.285 104 N C -0.965 174.598 175.510 0.088 0.000 1.706 104 N CA -0.590 52.513 53.050 0.088 0.000 0.904 104 N CB 0.940 39.448 38.487 0.035 0.000 1.224 104 N HN 0.621 nan 8.380 nan 0.000 0.488 105 T N 1.162 115.799 114.554 0.139 0.000 2.794 105 T HA 0.256 4.606 4.350 0.000 0.000 0.296 105 T C 0.371 175.195 174.700 0.207 0.000 0.949 105 T CA -0.183 62.001 62.100 0.139 0.000 1.101 105 T CB 0.917 69.872 68.868 0.145 0.000 0.905 105 T HN 0.112 nan 8.240 nan 0.000 0.516 106 I N 4.516 125.192 120.570 0.176 0.000 2.321 106 I HA 0.222 4.392 4.170 0.000 0.000 0.291 106 I C 0.616 176.989 176.117 0.426 0.000 0.998 106 I CA -0.643 60.835 61.300 0.295 0.000 1.227 106 I CB 1.165 39.271 38.000 0.177 0.000 1.368 106 I HN 0.563 nan 8.210 nan 0.000 0.466 107 L N 4.359 125.816 121.223 0.389 0.000 2.221 107 L HA 0.107 4.447 4.340 0.000 0.000 0.202 107 L C 0.966 178.005 176.870 0.282 0.000 1.074 107 L CA 0.768 55.794 54.840 0.311 0.000 0.795 107 L CB -0.332 41.836 42.059 0.182 0.000 0.960 107 L HN 0.763 nan 8.230 nan 0.000 0.458 108 S N -2.561 113.337 115.700 0.330 0.000 2.588 108 S HA 0.615 5.086 4.470 0.000 0.000 0.275 108 S C -1.890 173.053 174.600 0.571 0.000 1.130 108 S CA -0.658 57.711 58.200 0.282 0.000 0.855 108 S CB 2.193 65.492 63.200 0.166 0.000 1.116 108 S HN 0.125 nan 8.310 nan 0.000 0.472 109 W N 2.175 123.690 121.300 0.358 0.000 3.439 109 W HA 0.688 5.348 4.660 0.001 0.000 0.323 109 W C -1.246 175.469 176.519 0.326 0.000 1.174 109 W CA -0.289 57.342 57.345 0.477 0.000 1.224 109 W CB 1.662 31.559 29.460 0.728 0.000 1.348 109 W HN 1.278 nan 8.180 nan 0.000 0.498 110 S N 4.635 120.450 115.700 0.192 0.000 2.588 110 S HA 0.900 5.370 4.470 0.000 0.000 0.275 110 S C -1.733 172.639 174.600 -0.380 0.000 1.130 110 S CA -0.629 57.409 58.200 -0.269 0.000 0.855 110 S CB 2.652 65.784 63.200 -0.112 0.000 1.116 110 S HN 0.756 nan 8.310 nan 0.000 0.472 111 F N 0.442 119.805 119.950 -0.978 0.000 2.635 111 F HA 0.633 5.160 4.527 0.000 0.000 0.314 111 F C -1.449 173.977 175.800 -0.623 0.000 1.119 111 F CA 0.039 57.538 58.000 -0.836 0.000 1.000 111 F CB 1.913 40.135 39.000 -1.297 0.000 1.278 111 F HN 0.785 nan 8.300 nan 0.000 0.446 112 T N 3.384 117.287 114.554 -1.085 0.000 2.886 112 T HA 0.583 4.933 4.350 0.000 0.000 0.292 112 T C -1.398 172.790 174.700 -0.853 0.000 1.012 112 T CA -0.803 60.901 62.100 -0.660 0.000 0.982 112 T CB 1.606 70.320 68.868 -0.258 0.000 1.018 112 T HN 0.612 nan 8.240 nan 0.000 0.451 113 S N 2.676 118.142 115.700 -0.389 0.000 2.594 113 S HA 0.605 5.075 4.470 0.000 0.000 0.296 113 S C -1.348 173.250 174.600 -0.003 0.000 1.124 113 S CA -0.835 57.301 58.200 -0.107 0.000 1.011 113 S CB 0.567 63.852 63.200 0.142 0.000 1.016 113 S HN 0.574 nan 8.310 nan 0.000 0.485 114 K N 3.796 124.204 120.400 0.013 0.000 2.376 114 K HA 0.489 4.809 4.320 0.000 0.000 0.257 114 K C -1.281 175.316 176.600 -0.005 0.000 0.939 114 K CA -0.538 55.745 56.287 -0.007 0.000 0.809 114 K CB 1.908 34.388 32.500 -0.033 0.000 1.121 114 K HN 0.584 nan 8.250 nan 0.000 0.425 115 L N 5.023 126.218 121.223 -0.047 0.000 2.384 115 L HA 0.303 4.643 4.340 0.000 0.000 0.261 115 L C -0.781 176.017 176.870 -0.121 0.000 1.024 115 L CA -0.596 54.176 54.840 -0.114 0.000 0.899 115 L CB 0.430 42.358 42.059 -0.217 0.000 1.243 115 L HN 0.551 nan 8.230 nan 0.000 0.449 116 K N 1.162 121.502 120.400 -0.100 0.000 2.300 116 K HA 0.242 4.563 4.320 0.000 0.000 0.264 116 K C 0.551 177.079 176.600 -0.119 0.000 1.083 116 K CA -0.470 55.761 56.287 -0.094 0.000 0.958 116 K CB 0.722 33.182 32.500 -0.067 0.000 1.318 116 K HN 0.415 nan 8.250 nan 0.000 0.448 117 T N -0.767 113.696 114.554 -0.151 0.000 3.244 117 T HA 0.075 4.425 4.350 0.000 0.000 0.254 117 T C 0.209 174.848 174.700 -0.103 0.000 1.024 117 T CA -0.231 61.776 62.100 -0.156 0.000 0.920 117 T CB -0.327 68.410 68.868 -0.218 0.000 1.042 117 T HN 0.400 nan 8.240 nan 0.000 0.572 118 N N 1.300 119.952 118.700 -0.082 0.000 3.254 118 N HA 0.498 5.239 4.740 0.000 0.000 0.344 118 N C -0.910 174.572 175.510 -0.047 0.000 1.417 118 N CA -0.641 52.374 53.050 -0.059 0.000 0.646 118 N CB 1.718 40.175 38.487 -0.051 0.000 1.493 118 N HN 0.274 nan 8.380 nan 0.000 0.547 119 S N -0.370 115.307 115.700 -0.039 0.000 2.216 119 S HA 0.244 4.714 4.470 0.000 0.000 0.156 119 S C -1.100 173.481 174.600 -0.032 0.000 1.665 119 S CA -0.685 57.495 58.200 -0.034 0.000 1.262 119 S CB -0.314 62.869 63.200 -0.028 0.000 1.207 119 S HN 0.442 nan 8.310 nan 0.000 0.427 120 T N 2.208 116.740 114.554 -0.037 0.000 2.382 120 T HA 0.065 4.415 4.350 0.000 0.000 0.556 120 T C 0.377 175.058 174.700 -0.031 0.000 0.888 120 T CA 1.194 63.272 62.100 -0.036 0.000 3.764 120 T CB -1.296 67.548 68.868 -0.039 0.000 0.911 120 T HN 1.813 nan 8.240 nan 0.000 0.236 121 A N 2.824 125.626 122.820 -0.030 0.000 1.558 121 A HA 0.402 4.722 4.320 0.000 0.000 0.243 121 A C -0.331 177.238 177.584 -0.025 0.000 1.426 121 A CA -0.912 51.111 52.037 -0.023 0.000 1.328 121 A CB -0.032 18.957 19.000 -0.019 0.000 0.887 121 A HN 0.618 nan 8.150 nan 0.000 0.636 122 D N 1.377 121.761 120.400 -0.027 0.000 2.548 122 D HA 0.326 4.966 4.640 0.000 0.000 0.231 122 D C 1.673 177.956 176.300 -0.029 0.000 1.142 122 D CA 1.435 55.416 54.000 -0.033 0.000 0.866 122 D CB 0.891 41.675 40.800 -0.027 0.000 1.190 122 D HN 0.782 nan 8.370 nan 0.000 0.469 123 A N 3.364 126.156 122.820 -0.047 0.000 1.883 123 A HA -0.175 4.146 4.320 0.000 0.000 0.217 123 A C 0.890 178.464 177.584 -0.016 0.000 1.186 123 A CA 1.506 53.518 52.037 -0.042 0.000 0.624 123 A CB -0.059 18.891 19.000 -0.083 0.000 0.822 123 A HN 0.668 nan 8.150 nan 0.000 0.444 124 Q N -1.339 118.446 119.800 -0.025 0.000 2.296 124 Q HA 0.463 4.803 4.340 0.000 0.000 0.254 124 Q C -1.238 174.773 176.000 0.019 0.000 0.936 124 Q CA -0.081 55.732 55.803 0.015 0.000 0.834 124 Q CB 1.822 30.567 28.738 0.013 0.000 1.340 124 Q HN 0.410 nan 8.270 nan 0.000 0.428 125 S N 3.490 119.219 115.700 0.049 0.000 2.542 125 S HA 0.880 5.350 4.470 0.000 0.000 0.293 125 S C -1.782 172.879 174.600 0.102 0.000 1.089 125 S CA -0.604 57.627 58.200 0.051 0.000 0.961 125 S CB 1.488 64.701 63.200 0.021 0.000 1.062 125 S HN 0.544 nan 8.310 nan 0.000 0.483 126 L N 3.261 124.553 121.223 0.116 0.000 2.464 126 L HA 0.750 5.091 4.340 0.000 0.000 0.266 126 L C -1.450 175.498 176.870 0.130 0.000 0.965 126 L CA -0.121 54.825 54.840 0.176 0.000 0.833 126 L CB 2.107 44.338 42.059 0.287 0.000 1.296 126 L HN 1.053 nan 8.230 nan 0.000 0.405 127 H N 4.212 123.287 119.070 0.008 0.000 2.856 127 H HA 0.738 5.294 4.556 0.000 0.000 0.355 127 H C -1.862 173.406 175.328 -0.100 0.000 1.079 127 H CA -0.594 55.376 56.048 -0.130 0.000 1.240 127 H CB 1.421 31.099 29.762 -0.140 0.000 1.701 127 H HN 0.558 nan 8.280 nan 0.000 0.527 128 F N 1.613 120.952 119.950 -1.018 0.000 2.601 128 F HA 0.694 5.221 4.527 0.000 0.000 0.309 128 F C -1.381 173.756 175.800 -1.106 0.000 1.089 128 F CA -0.571 56.791 58.000 -1.064 0.000 0.940 128 F CB 1.674 40.048 39.000 -1.043 0.000 1.273 128 F HN 0.633 nan 8.300 nan 0.000 0.450 129 T N 0.355 114.477 114.554 -0.721 0.000 2.916 129 T HA 0.790 5.140 4.350 0.000 0.000 0.305 129 T C -1.829 172.445 174.700 -0.711 0.000 1.119 129 T CA -0.612 61.157 62.100 -0.550 0.000 1.008 129 T CB 1.330 70.047 68.868 -0.252 0.000 1.129 129 T HN 0.568 nan 8.240 nan 0.000 0.480 130 F N 2.627 122.572 119.950 -0.009 0.000 2.518 130 F HA 0.560 5.088 4.527 0.001 0.000 0.323 130 F C 1.070 176.724 175.800 -0.242 0.000 1.129 130 F CA -1.090 56.802 58.000 -0.180 0.000 0.920 130 F CB 2.062 40.839 39.000 -0.373 0.000 1.160 130 F HN 0.528 nan 8.300 nan 0.000 0.440 131 N N 1.079 119.744 118.700 -0.059 0.000 2.273 131 N HA 0.021 4.762 4.740 0.000 0.000 0.192 131 N C -0.582 174.870 175.510 -0.097 0.000 1.132 131 N CA 0.311 53.327 53.050 -0.056 0.000 0.887 131 N CB 0.722 39.205 38.487 -0.006 0.000 1.048 131 N HN 0.803 nan 8.380 nan 0.000 0.490 132 Q N -0.540 119.181 119.800 -0.132 0.000 2.331 132 Q HA 0.448 4.789 4.340 0.000 0.000 0.272 132 Q C -1.546 174.366 176.000 -0.147 0.000 1.062 132 Q CA -0.696 55.050 55.803 -0.094 0.000 0.806 132 Q CB 1.133 29.880 28.738 0.015 0.000 1.312 132 Q HN -0.194 nan 8.270 nan 0.000 0.431 133 F N 1.020 121.042 119.950 0.120 0.000 2.408 133 F HA 0.439 4.966 4.527 0.000 0.000 0.344 133 F C 0.848 176.673 175.800 0.042 0.000 1.112 133 F CA -0.579 57.453 58.000 0.054 0.000 1.096 133 F CB 2.072 41.072 39.000 0.002 0.000 1.129 133 F HN 0.674 nan 8.300 nan 0.000 0.486 134 S N 1.940 117.769 115.700 0.215 0.000 2.562 134 S HA 0.021 4.491 4.470 0.000 0.000 0.281 134 S C 1.067 175.729 174.600 0.103 0.000 1.333 134 S CA -0.385 57.893 58.200 0.131 0.000 1.052 134 S CB 0.728 63.992 63.200 0.106 0.000 0.884 134 S HN 0.778 nan 8.310 nan 0.000 0.506 135 Q N 1.962 121.807 119.800 0.075 0.000 2.364 135 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 135 Q C 0.029 176.048 176.000 0.032 0.000 0.977 135 Q CA 0.710 56.544 55.803 0.051 0.000 0.885 135 Q CB 0.044 28.808 28.738 0.042 0.000 0.941 135 Q HN 0.480 nan 8.270 nan 0.000 0.464 136 N N 0.459 119.178 118.700 0.033 0.000 2.576 136 N HA 0.192 4.932 4.740 0.000 0.000 0.269 136 N C -2.845 172.677 175.510 0.021 0.000 1.058 136 N CA -1.417 51.644 53.050 0.018 0.000 0.860 136 N CB 1.749 40.242 38.487 0.011 0.000 1.249 136 N HN -0.130 nan 8.380 nan 0.000 0.525 137 P HA 0.338 nan 4.420 nan 0.000 0.251 137 P C 0.368 177.668 177.300 -0.001 0.000 1.718 137 P CA -0.382 62.725 63.100 0.012 0.000 1.119 137 P CB 0.944 32.633 31.700 -0.019 0.000 1.762 138 K N 1.639 122.031 120.400 -0.013 0.000 2.286 138 K HA -0.154 4.166 4.320 0.000 0.000 0.203 138 K C 1.149 177.679 176.600 -0.117 0.000 1.045 138 K CA 1.491 57.739 56.287 -0.066 0.000 0.935 138 K CB -0.238 32.204 32.500 -0.097 0.000 0.737 138 K HN 0.466 nan 8.250 nan 0.000 0.460 139 D N -0.604 119.764 120.400 -0.052 0.000 2.388 139 D HA 0.002 4.642 4.640 0.000 0.000 0.221 139 D C -0.282 176.025 176.300 0.013 0.000 1.133 139 D CA -0.019 53.939 54.000 -0.070 0.000 0.831 139 D CB -0.046 40.760 40.800 0.009 0.000 0.962 139 D HN 0.065 nan 8.370 nan 0.000 0.502 140 L N 0.615 121.868 121.223 0.050 0.000 2.365 140 L HA 0.449 4.789 4.340 0.000 0.000 0.273 140 L C 0.097 176.990 176.870 0.039 0.000 1.000 140 L CA -1.029 53.833 54.840 0.036 0.000 0.819 140 L CB 2.700 44.738 42.059 -0.036 0.000 1.284 140 L HN -0.199 nan 8.230 nan 0.000 0.418 141 I N 4.679 125.233 120.570 -0.028 0.000 2.260 141 I HA 0.154 4.324 4.170 0.000 0.000 0.297 141 I C -0.033 176.043 176.117 -0.068 0.000 1.143 141 I CA -0.167 61.082 61.300 -0.086 0.000 1.271 141 I CB 0.133 38.017 38.000 -0.193 0.000 1.461 141 I HN 0.346 nan 8.210 nan 0.000 0.530 142 L N 6.569 127.757 121.223 -0.059 0.000 2.380 142 L HA 0.167 4.507 4.340 0.000 0.000 0.273 142 L C 0.992 177.819 176.870 -0.071 0.000 1.138 142 L CA 0.323 55.119 54.840 -0.074 0.000 0.832 142 L CB 0.697 42.710 42.059 -0.076 0.000 1.124 142 L HN 0.647 nan 8.230 nan 0.000 0.454 143 Q N 1.345 121.100 119.800 -0.076 0.000 2.143 143 Q HA 0.192 4.532 4.340 0.000 0.000 0.242 143 Q C 0.690 176.642 176.000 -0.080 0.000 0.790 143 Q CA 0.137 55.894 55.803 -0.077 0.000 0.954 143 Q CB 1.668 30.361 28.738 -0.075 0.000 1.155 143 Q HN 0.947 nan 8.270 nan 0.000 0.474 144 G N 0.026 108.778 108.800 -0.079 0.000 3.341 144 G HA2 0.057 4.017 3.960 0.000 0.000 0.177 144 G HA3 0.057 4.017 3.960 0.000 0.000 0.177 144 G C -0.125 174.737 174.900 -0.064 0.000 1.236 144 G CA -0.166 44.889 45.100 -0.076 0.000 0.888 144 G HN -0.021 nan 8.290 nan 0.000 0.644 145 D N 1.324 121.689 120.400 -0.059 0.000 2.323 145 D HA 0.250 4.890 4.640 0.000 0.000 0.239 145 D C 1.060 177.325 176.300 -0.057 0.000 1.129 145 D CA 0.139 54.109 54.000 -0.049 0.000 0.865 145 D CB 0.090 40.866 40.800 -0.041 0.000 0.913 145 D HN 0.370 nan 8.370 nan 0.000 0.517 146 A N 1.213 123.990 122.820 -0.073 0.000 2.444 146 A HA 0.380 4.700 4.320 0.000 0.000 0.287 146 A C 0.753 178.283 177.584 -0.090 0.000 1.195 146 A CA -0.180 51.801 52.037 -0.094 0.000 0.858 146 A CB 0.058 18.988 19.000 -0.117 0.000 1.117 146 A HN 0.139 nan 8.150 nan 0.000 0.521 147 S N 1.654 117.303 115.700 -0.084 0.000 2.740 147 S HA 0.837 5.307 4.470 0.000 0.000 0.300 147 S C -0.217 174.333 174.600 -0.082 0.000 1.147 147 S CA 0.066 58.222 58.200 -0.073 0.000 0.871 147 S CB 1.573 64.748 63.200 -0.043 0.000 1.173 147 S HN 1.406 nan 8.310 nan 0.000 0.510 148 T N 0.249 114.769 114.554 -0.056 0.000 2.779 148 T HA 0.548 4.898 4.350 0.000 0.000 0.280 148 T C -0.286 174.424 174.700 0.016 0.000 0.987 148 T CA -0.633 61.451 62.100 -0.026 0.000 0.966 148 T CB 0.646 69.514 68.868 0.001 0.000 0.933 148 T HN 0.774 nan 8.240 nan 0.000 0.442 149 D N 2.469 122.890 120.400 0.035 0.000 2.346 149 D HA 0.065 4.705 4.640 0.000 0.000 0.249 149 D C 1.384 177.716 176.300 0.054 0.000 1.308 149 D CA -0.169 53.856 54.000 0.042 0.000 0.987 149 D CB 0.095 40.924 40.800 0.048 0.000 1.114 149 D HN 0.548 nan 8.370 nan 0.000 0.529 150 S N -1.824 113.905 115.700 0.048 0.000 2.603 150 S HA -0.035 4.435 4.470 0.000 0.000 0.220 150 S C 0.663 175.298 174.600 0.058 0.000 0.967 150 S CA -0.003 58.226 58.200 0.048 0.000 0.920 150 S CB -0.132 63.090 63.200 0.037 0.000 0.773 150 S HN 0.371 nan 8.310 nan 0.000 0.529 151 D N 1.628 122.070 120.400 0.069 0.000 2.333 151 D HA 0.219 4.859 4.640 0.000 0.000 0.208 151 D C 1.446 177.804 176.300 0.096 0.000 0.984 151 D CA 0.954 55.000 54.000 0.077 0.000 0.873 151 D CB -0.051 40.797 40.800 0.079 0.000 0.935 151 D HN 0.598 nan 8.370 nan 0.000 0.521 152 G N 1.024 109.895 108.800 0.119 0.000 2.142 152 G HA2 -0.226 3.735 3.960 0.000 0.000 0.225 152 G HA3 -0.226 3.735 3.960 0.000 0.000 0.225 152 G C -0.044 175.006 174.900 0.250 0.000 1.015 152 G CA -0.360 44.836 45.100 0.160 0.000 0.716 152 G HN 0.183 nan 8.290 nan 0.000 0.508 153 N N -0.685 118.161 118.700 0.243 0.000 2.362 153 N HA 0.685 5.425 4.740 0.000 0.000 0.299 153 N C -0.704 174.927 175.510 0.203 0.000 1.170 153 N CA -0.742 52.498 53.050 0.315 0.000 0.825 153 N CB 1.948 40.558 38.487 0.205 0.000 1.299 153 N HN 0.289 nan 8.380 nan 0.000 0.502 154 L N 1.554 122.834 121.223 0.094 0.000 2.280 154 L HA 0.310 4.650 4.340 0.000 0.000 0.287 154 L C -0.668 176.136 176.870 -0.111 0.000 1.023 154 L CA -0.275 54.432 54.840 -0.221 0.000 0.819 154 L CB 0.649 42.221 42.059 -0.812 0.000 1.212 154 L HN 0.264 nan 8.230 nan 0.000 0.420 155 Q N 6.099 125.851 119.800 -0.080 0.000 2.421 155 Q HA 0.238 4.578 4.340 0.000 0.000 0.242 155 Q C 0.720 176.675 176.000 -0.075 0.000 1.024 155 Q CA -0.094 55.684 55.803 -0.043 0.000 0.891 155 Q CB 1.644 30.373 28.738 -0.013 0.000 1.222 155 Q HN 0.843 nan 8.270 nan 0.000 0.483 156 L N 1.002 122.178 121.223 -0.079 0.000 2.179 156 L HA -0.054 4.286 4.340 0.000 0.000 0.208 156 L C 1.169 177.999 176.870 -0.066 0.000 1.096 156 L CA 0.997 55.779 54.840 -0.097 0.000 0.779 156 L CB 0.006 41.998 42.059 -0.112 0.000 0.922 156 L HN 0.490 nan 8.230 nan 0.000 0.443 157 T N -2.577 111.954 114.554 -0.038 0.000 2.888 157 T HA 0.351 4.701 4.350 0.000 0.000 0.284 157 T C -0.113 174.578 174.700 -0.015 0.000 1.017 157 T CA -0.875 61.209 62.100 -0.026 0.000 1.022 157 T CB 2.234 71.095 68.868 -0.012 0.000 1.013 157 T HN 0.027 nan 8.240 nan 0.000 0.465 158 R N 1.275 121.765 120.500 -0.016 0.000 2.623 158 R HA 0.427 4.768 4.340 0.000 0.000 0.271 158 R C -1.263 175.037 176.300 0.001 0.000 1.043 158 R CA -0.242 55.852 56.100 -0.011 0.000 1.083 158 R CB 0.159 30.451 30.300 -0.014 0.000 0.974 158 R HN 0.572 nan 8.270 nan 0.000 0.436 159 V N 3.399 123.316 119.914 0.005 0.000 2.482 159 V HA 0.225 4.345 4.120 0.000 0.000 0.295 159 V C -0.635 175.466 176.094 0.011 0.000 1.026 159 V CA -0.601 61.707 62.300 0.013 0.000 0.856 159 V CB 1.974 33.811 31.823 0.022 0.000 1.001 159 V HN 0.798 nan 8.190 nan 0.000 0.424 160 S N 4.461 120.168 115.700 0.011 0.000 2.462 160 S HA 0.405 4.875 4.470 0.000 0.000 0.294 160 S C 0.463 175.071 174.600 0.013 0.000 1.144 160 S CA -0.573 57.632 58.200 0.009 0.000 1.088 160 S CB 0.593 63.796 63.200 0.006 0.000 1.009 160 S HN 0.900 nan 8.310 nan 0.000 0.484 161 N N 2.181 120.889 118.700 0.014 0.000 2.714 161 N HA -0.230 4.510 4.740 0.000 0.000 0.252 161 N C 0.849 176.371 175.510 0.019 0.000 1.014 161 N CA 1.014 54.073 53.050 0.015 0.000 0.735 161 N CB -1.607 36.887 38.487 0.013 0.000 0.924 161 N HN 1.213 nan 8.380 nan 0.000 0.540 162 G N -1.536 107.278 108.800 0.023 0.000 2.184 162 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 162 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 162 G C -0.001 174.917 174.900 0.030 0.000 0.975 162 G CA 0.794 45.911 45.100 0.028 0.000 0.642 162 G HN 0.957 nan 8.290 nan 0.000 0.536 163 S N 1.983 117.698 115.700 0.025 0.000 2.449 163 S HA 0.692 5.162 4.470 0.000 0.000 0.310 163 S C -2.322 172.293 174.600 0.025 0.000 1.096 163 S CA -1.278 56.938 58.200 0.026 0.000 1.095 163 S CB 2.037 65.251 63.200 0.022 0.000 1.007 163 S HN 0.187 nan 8.310 nan 0.000 0.474 164 P HA 0.120 nan 4.420 nan 0.000 0.269 164 P C -0.936 176.376 177.300 0.020 0.000 1.209 164 P CA -0.206 62.912 63.100 0.029 0.000 0.776 164 P CB 0.443 32.167 31.700 0.041 0.000 0.876 165 Q N 0.705 120.511 119.800 0.011 0.000 2.248 165 Q HA 0.382 4.723 4.340 0.000 0.000 0.263 165 Q C 0.075 176.073 176.000 -0.003 0.000 1.007 165 Q CA -0.650 55.154 55.803 0.002 0.000 0.877 165 Q CB 1.228 29.963 28.738 -0.005 0.000 1.315 165 Q HN 0.395 nan 8.270 nan 0.000 0.454 166 S N 1.679 117.370 115.700 -0.014 0.000 2.601 166 S HA 0.198 4.668 4.470 0.000 0.000 0.271 166 S C 0.291 174.873 174.600 -0.031 0.000 1.305 166 S CA -0.534 57.650 58.200 -0.027 0.000 1.022 166 S CB 0.266 63.437 63.200 -0.049 0.000 0.940 166 S HN 0.663 nan 8.310 nan 0.000 0.525 167 N N 0.481 119.159 118.700 -0.036 0.000 2.758 167 N HA -0.161 4.580 4.740 0.000 0.000 0.248 167 N C -0.805 174.687 175.510 -0.030 0.000 1.076 167 N CA 0.743 53.772 53.050 -0.036 0.000 0.696 167 N CB -1.192 37.273 38.487 -0.038 0.000 0.979 167 N HN 0.564 nan 8.380 nan 0.000 0.550 168 S N -0.508 115.175 115.700 -0.027 0.000 2.475 168 S HA 0.774 5.244 4.470 0.000 0.000 0.298 168 S C -0.151 174.427 174.600 -0.036 0.000 1.119 168 S CA -0.343 57.839 58.200 -0.029 0.000 1.085 168 S CB 1.178 64.365 63.200 -0.022 0.000 1.028 168 S HN 0.319 nan 8.310 nan 0.000 0.489 169 V N 1.712 121.599 119.914 -0.045 0.000 2.735 169 V HA 1.051 5.171 4.120 0.000 0.000 0.310 169 V C 0.151 176.204 176.094 -0.069 0.000 1.061 169 V CA -0.554 61.710 62.300 -0.060 0.000 0.913 169 V CB 1.204 32.985 31.823 -0.069 0.000 1.005 169 V HN 1.048 nan 8.190 nan 0.000 0.428 170 G N 3.080 111.831 108.800 -0.082 0.000 2.742 170 G HA2 0.757 4.717 3.960 0.000 0.000 0.296 170 G HA3 0.757 4.717 3.960 0.000 0.000 0.296 170 G C -1.414 173.426 174.900 -0.100 0.000 1.436 170 G CA -1.068 43.978 45.100 -0.089 0.000 0.928 170 G HN 0.841 nan 8.290 nan 0.000 0.520 171 R N -0.237 120.207 120.500 -0.094 0.000 2.740 171 R HA 0.804 5.144 4.340 0.000 0.000 0.273 171 R C -1.100 175.150 176.300 -0.082 0.000 0.998 171 R CA -1.011 55.053 56.100 -0.059 0.000 0.900 171 R CB 2.667 32.963 30.300 -0.006 0.000 1.223 171 R HN 0.852 nan 8.270 nan 0.000 0.466 172 A N 2.753 125.502 122.820 -0.119 0.000 2.353 172 A HA 0.637 4.958 4.320 0.000 0.000 0.299 172 A C -1.162 176.360 177.584 -0.103 0.000 1.089 172 A CA -0.615 51.339 52.037 -0.139 0.000 0.736 172 A CB 0.960 19.819 19.000 -0.236 0.000 1.195 172 A HN 0.530 nan 8.150 nan 0.000 0.447 173 L N 1.928 123.141 121.223 -0.015 0.000 2.334 173 L HA 0.434 4.774 4.340 0.000 0.000 0.276 173 L C -0.454 176.493 176.870 0.129 0.000 1.014 173 L CA -0.854 53.999 54.840 0.022 0.000 0.815 173 L CB 1.644 43.673 42.059 -0.050 0.000 1.268 173 L HN 0.762 nan 8.230 nan 0.000 0.428 174 Y N 1.048 121.391 120.300 0.073 0.000 2.497 174 Y HA -0.073 4.477 4.550 0.000 0.000 0.334 174 Y C 0.815 176.679 175.900 -0.060 0.000 1.199 174 Y CA 0.079 58.120 58.100 -0.099 0.000 1.425 174 Y CB 0.456 38.657 38.460 -0.432 0.000 1.291 174 Y HN 0.494 nan 8.280 nan 0.000 0.562 175 Y N 3.935 123.692 120.300 -0.905 0.000 2.114 175 Y HA -0.049 4.501 4.550 0.000 0.000 0.284 175 Y C 1.301 176.942 175.900 -0.431 0.000 1.143 175 Y CA 1.422 59.166 58.100 -0.593 0.000 1.135 175 Y CB -0.403 37.708 38.460 -0.581 0.000 0.980 175 Y HN 0.680 nan 8.280 nan 0.000 0.499 176 A N 1.413 124.038 122.820 -0.326 0.000 2.450 176 A HA 0.269 4.589 4.320 0.000 0.000 0.255 176 A C -2.401 175.267 177.584 0.140 0.000 1.096 176 A CA -1.294 50.767 52.037 0.040 0.000 0.778 176 A CB -0.538 18.592 19.000 0.216 0.000 1.031 176 A HN 0.188 nan 8.150 nan 0.000 0.494 177 P HA 0.271 nan 4.420 nan 0.000 0.269 177 P C -0.806 176.748 177.300 0.423 0.000 1.215 177 P CA -0.106 63.135 63.100 0.235 0.000 0.780 177 P CB 0.641 32.444 31.700 0.170 0.000 0.898 178 V N 1.846 122.005 119.914 0.408 0.000 2.495 178 V HA 0.211 4.331 4.120 0.000 0.000 0.298 178 V C 0.074 176.315 176.094 0.244 0.000 1.031 178 V CA -0.479 62.038 62.300 0.361 0.000 0.871 178 V CB 1.080 33.082 31.823 0.297 0.000 0.988 178 V HN 0.571 nan 8.190 nan 0.000 0.432 179 H N 3.282 122.251 119.070 -0.167 0.000 3.008 179 H HA 0.303 4.859 4.556 0.000 0.000 0.268 179 H C 0.597 175.747 175.328 -0.296 0.000 1.323 179 H CA -0.509 55.087 56.048 -0.753 0.000 1.401 179 H CB 1.288 30.368 29.762 -1.136 0.000 1.556 179 H HN 0.541 nan 8.280 nan 0.000 0.502 180 V N 5.031 124.955 119.914 0.017 0.000 2.719 180 V HA -0.097 4.023 4.120 0.000 0.000 0.252 180 V C 0.095 176.298 176.094 0.183 0.000 1.065 180 V CA 0.810 63.189 62.300 0.132 0.000 1.086 180 V CB -0.151 31.780 31.823 0.181 0.000 0.700 180 V HN 0.651 nan 8.190 nan 0.000 0.467 181 W N -0.999 120.206 121.300 -0.159 0.000 3.479 181 W HA 0.515 5.176 4.660 0.001 0.000 0.304 181 W C -1.707 174.669 176.519 -0.238 0.000 1.243 181 W CA -0.798 56.453 57.345 -0.158 0.000 1.202 181 W CB 1.303 30.754 29.460 -0.014 0.000 1.346 181 W HN -0.163 nan 8.180 nan 0.000 0.539 182 D N 2.819 122.623 120.400 -0.994 0.000 2.601 182 D HA 0.182 4.822 4.640 0.000 0.000 0.230 182 D C 0.799 176.363 176.300 -1.228 0.000 1.106 182 D CA -0.379 53.182 54.000 -0.733 0.000 0.873 182 D CB 2.386 42.823 40.800 -0.605 0.000 1.515 182 D HN 0.467 nan 8.370 nan 0.000 0.468 183 K N -0.033 120.082 120.400 -0.474 0.000 2.152 183 K HA -0.155 4.166 4.320 0.000 0.000 0.206 183 K C 1.330 177.737 176.600 -0.321 0.000 1.048 183 K CA 1.815 57.947 56.287 -0.258 0.000 0.933 183 K CB -0.495 32.034 32.500 0.048 0.000 0.721 183 K HN 0.173 nan 8.250 nan 0.000 0.447 184 S N -0.453 115.054 115.700 -0.322 0.000 2.710 184 S HA 0.402 4.872 4.470 0.000 0.000 0.224 184 S C 0.556 174.971 174.600 -0.308 0.000 0.948 184 S CA -0.495 57.568 58.200 -0.229 0.000 0.949 184 S CB -0.398 62.715 63.200 -0.145 0.000 0.778 184 S HN 0.434 nan 8.310 nan 0.000 0.498 185 A N 0.576 123.068 122.820 -0.546 0.000 2.363 185 A HA 0.657 4.977 4.320 0.000 0.000 0.270 185 A C 0.980 178.417 177.584 -0.246 0.000 1.121 185 A CA -0.619 51.101 52.037 -0.529 0.000 0.800 185 A CB 0.742 19.132 19.000 -1.016 0.000 1.052 185 A HN 0.268 nan 8.150 nan 0.000 0.493 186 V N 2.296 122.121 119.914 -0.148 0.000 2.490 186 V HA 0.068 4.188 4.120 0.000 0.000 0.238 186 V C 0.336 176.428 176.094 -0.002 0.000 1.056 186 V CA 1.093 63.364 62.300 -0.049 0.000 1.075 186 V CB 0.115 31.907 31.823 -0.050 0.000 0.746 186 V HN 0.616 nan 8.190 nan 0.000 0.479 187 V N -0.156 119.741 119.914 -0.028 0.000 2.709 187 V HA 0.890 5.011 4.120 0.000 0.000 0.308 187 V C -0.387 175.710 176.094 0.006 0.000 1.062 187 V CA -0.426 61.876 62.300 0.004 0.000 0.901 187 V CB 1.349 33.155 31.823 -0.028 0.000 1.003 187 V HN 0.325 nan 8.190 nan 0.000 0.425 188 A N 3.036 125.912 122.820 0.093 0.000 2.384 188 A HA 1.066 5.386 4.320 0.000 0.000 0.312 188 A C -0.252 177.407 177.584 0.126 0.000 1.113 188 A CA -0.168 51.945 52.037 0.127 0.000 0.779 188 A CB 2.085 21.238 19.000 0.255 0.000 1.307 188 A HN 1.587 nan 8.150 nan 0.000 0.436 189 S N -0.629 115.161 115.700 0.150 0.000 2.567 189 S HA 0.834 5.304 4.470 0.000 0.000 0.270 189 S C -0.947 173.771 174.600 0.197 0.000 1.152 189 S CA -0.592 57.648 58.200 0.066 0.000 0.835 189 S CB 0.879 64.033 63.200 -0.077 0.000 1.115 189 S HN 1.916 nan 8.310 nan 0.000 0.459 190 F N -1.051 118.949 119.950 0.085 0.000 2.631 190 F HA 0.867 5.394 4.527 0.000 0.000 0.308 190 F C -1.703 174.056 175.800 -0.067 0.000 1.097 190 F CA -0.835 57.132 58.000 -0.056 0.000 0.952 190 F CB 1.426 40.454 39.000 0.046 0.000 1.307 190 F HN 0.559 nan 8.300 nan 0.000 0.450 191 D N 1.588 121.956 120.400 -0.053 0.000 2.879 191 D HA 0.585 5.225 4.640 0.000 0.000 0.236 191 D C -1.342 174.926 176.300 -0.052 0.000 1.171 191 D CA -0.444 53.528 54.000 -0.046 0.000 0.868 191 D CB 2.387 43.131 40.800 -0.093 0.000 1.598 191 D HN 0.952 nan 8.370 nan 0.000 0.497 192 A N 1.355 124.201 122.820 0.043 0.000 2.414 192 A HA 0.740 5.060 4.320 0.000 0.000 0.306 192 A C -0.596 177.044 177.584 0.093 0.000 1.054 192 A CA -0.536 51.542 52.037 0.068 0.000 0.724 192 A CB 1.989 20.914 19.000 -0.124 0.000 1.267 192 A HN 0.353 nan 8.150 nan 0.000 0.418 193 T N 2.031 116.700 114.554 0.190 0.000 2.861 193 T HA 0.718 5.068 4.350 0.000 0.000 0.287 193 T C -1.050 173.882 174.700 0.387 0.000 1.003 193 T CA -0.102 62.086 62.100 0.147 0.000 0.977 193 T CB 0.681 69.621 68.868 0.120 0.000 0.996 193 T HN 0.877 nan 8.240 nan 0.000 0.448 194 F N -0.169 119.845 119.950 0.106 0.000 2.613 194 F HA 0.830 5.357 4.527 0.000 0.000 0.310 194 F C -0.287 175.581 175.800 0.114 0.000 1.085 194 F CA -1.154 56.967 58.000 0.202 0.000 0.945 194 F CB 1.152 40.285 39.000 0.220 0.000 1.298 194 F HN 0.501 nan 8.300 nan 0.000 0.455 195 T N 0.733 115.428 114.554 0.234 0.000 2.829 195 T HA 0.815 5.165 4.350 0.000 0.000 0.280 195 T C -1.080 173.749 174.700 0.214 0.000 0.999 195 T CA -0.541 61.560 62.100 0.002 0.000 0.983 195 T CB 1.375 70.207 68.868 -0.060 0.000 0.968 195 T HN 0.953 nan 8.240 nan 0.000 0.446 196 F N 1.539 121.550 119.950 0.102 0.000 2.613 196 F HA 0.858 5.385 4.527 0.000 0.000 0.314 196 F C -1.663 174.226 175.800 0.149 0.000 1.075 196 F CA -1.986 56.120 58.000 0.178 0.000 0.945 196 F CB 1.570 40.717 39.000 0.245 0.000 1.310 196 F HN 0.599 nan 8.300 nan 0.000 0.467 197 L N 3.741 125.193 121.223 0.382 0.000 2.442 197 L HA 0.586 4.927 4.340 0.000 0.000 0.261 197 L C -1.601 175.470 176.870 0.335 0.000 1.000 197 L CA -0.584 54.432 54.840 0.294 0.000 0.882 197 L CB 0.879 43.045 42.059 0.179 0.000 1.207 197 L HN 0.689 nan 8.230 nan 0.000 0.443 198 I N 4.838 125.659 120.570 0.419 0.000 2.301 198 I HA 0.375 4.546 4.170 0.000 0.000 0.292 198 I C -0.002 176.240 176.117 0.209 0.000 1.046 198 I CA -0.120 61.366 61.300 0.310 0.000 1.282 198 I CB 0.715 38.929 38.000 0.357 0.000 1.409 198 I HN 0.571 nan 8.210 nan 0.000 0.484 199 K N 4.570 125.059 120.400 0.149 0.000 2.422 199 K HA 0.745 5.065 4.320 0.000 0.000 0.251 199 K C -1.151 175.497 176.600 0.080 0.000 0.933 199 K CA -0.474 55.875 56.287 0.103 0.000 0.798 199 K CB 2.074 34.632 32.500 0.096 0.000 1.238 199 K HN 0.518 nan 8.250 nan 0.000 0.428 200 S N 0.584 116.321 115.700 0.060 0.000 2.567 200 S HA 0.263 4.733 4.470 0.000 0.000 0.270 200 S C -0.161 174.463 174.600 0.040 0.000 1.152 200 S CA -0.579 57.653 58.200 0.053 0.000 0.835 200 S CB 1.480 64.715 63.200 0.058 0.000 1.115 200 S HN 0.651 nan 8.310 nan 0.000 0.459 201 T N 1.048 115.626 114.554 0.040 0.000 3.065 201 T HA 0.201 4.551 4.350 0.000 0.000 0.252 201 T C -0.310 174.412 174.700 0.036 0.000 1.099 201 T CA 0.103 62.223 62.100 0.033 0.000 1.063 201 T CB -0.291 68.595 68.868 0.031 0.000 0.948 201 T HN 0.525 nan 8.240 nan 0.000 0.506 202 D N 2.095 122.524 120.400 0.049 0.000 2.302 202 D HA 0.220 4.860 4.640 0.000 0.000 0.248 202 D C 1.288 177.609 176.300 0.034 0.000 1.094 202 D CA -0.126 53.911 54.000 0.061 0.000 0.897 202 D CB 1.553 42.419 40.800 0.110 0.000 1.200 202 D HN 0.201 nan 8.370 nan 0.000 0.429 203 S N 0.910 116.624 115.700 0.023 0.000 2.419 203 S HA -0.154 4.317 4.470 0.000 0.000 0.233 203 S C 0.436 175.004 174.600 -0.053 0.000 1.016 203 S CA 0.625 58.820 58.200 -0.010 0.000 0.974 203 S CB -0.041 63.155 63.200 -0.006 0.000 0.786 203 S HN 0.403 nan 8.310 nan 0.000 0.492 204 D N 1.074 121.416 120.400 -0.097 0.000 2.198 204 D HA 0.641 5.281 4.640 0.000 0.000 0.247 204 D C -0.025 176.163 176.300 -0.187 0.000 1.010 204 D CA -0.601 53.238 54.000 -0.268 0.000 0.880 204 D CB 1.570 41.946 40.800 -0.708 0.000 1.209 204 D HN 0.380 nan 8.370 nan 0.000 0.451 205 I N -1.959 118.538 120.570 -0.121 0.000 3.354 205 I HA 0.951 5.121 4.170 0.000 0.000 0.316 205 I C -1.476 174.691 176.117 0.083 0.000 1.182 205 I CA -1.124 60.191 61.300 0.026 0.000 0.942 205 I CB 1.304 39.333 38.000 0.048 0.000 1.299 205 I HN 0.508 nan 8.210 nan 0.000 0.473 206 A N 0.963 123.842 122.820 0.098 0.000 2.569 206 A HA 0.466 4.786 4.320 0.000 0.000 0.292 206 A C -0.935 176.688 177.584 0.065 0.000 1.032 206 A CA -0.357 51.733 52.037 0.089 0.000 0.669 206 A CB 1.055 20.044 19.000 -0.019 0.000 1.290 206 A HN 0.820 nan 8.150 nan 0.000 0.422 207 D N -0.420 120.014 120.400 0.056 0.000 2.473 207 D HA 0.420 5.060 4.640 0.000 0.000 0.230 207 D C 0.710 177.061 176.300 0.084 0.000 1.097 207 D CA 1.577 55.624 54.000 0.079 0.000 0.861 207 D CB 1.420 42.249 40.800 0.047 0.000 1.114 207 D HN 1.473 nan 8.370 nan 0.000 0.500 208 G N 0.537 109.373 108.800 0.060 0.000 2.359 208 G HA2 0.198 4.158 3.960 0.000 0.000 0.314 208 G HA3 0.198 4.158 3.960 0.000 0.000 0.314 208 G C -1.741 173.157 174.900 -0.003 0.000 1.364 208 G CA -0.919 44.208 45.100 0.046 0.000 0.978 208 G HN -0.004 nan 8.290 nan 0.000 0.615 209 I N 0.522 121.067 120.570 -0.042 0.000 2.693 209 I HA 0.831 5.001 4.170 0.000 0.000 0.303 209 I C 0.528 176.603 176.117 -0.071 0.000 1.025 209 I CA -0.604 60.647 61.300 -0.081 0.000 1.086 209 I CB 2.243 40.176 38.000 -0.112 0.000 1.268 209 I HN 1.177 nan 8.210 nan 0.000 0.440 210 A N 4.056 126.828 122.820 -0.079 0.000 2.486 210 A HA 0.710 5.030 4.320 0.000 0.000 0.300 210 A C -1.452 176.130 177.584 -0.003 0.000 1.048 210 A CA -0.440 51.597 52.037 0.000 0.000 0.696 210 A CB 1.023 20.031 19.000 0.012 0.000 1.278 210 A HN 0.531 nan 8.150 nan 0.000 0.405 211 F N 2.708 122.617 119.950 -0.068 0.000 2.385 211 F HA 0.796 5.324 4.527 0.000 0.000 0.336 211 F C -0.692 175.184 175.800 0.126 0.000 1.100 211 F CA -0.914 57.039 58.000 -0.080 0.000 1.116 211 F CB 0.919 39.942 39.000 0.038 0.000 1.166 211 F HN 0.635 nan 8.300 nan 0.000 0.511 212 F N 4.542 123.896 119.950 -0.993 0.000 2.678 212 F HA 0.737 5.264 4.527 0.000 0.000 0.308 212 F C -2.225 173.117 175.800 -0.763 0.000 1.118 212 F CA -1.614 55.985 58.000 -0.669 0.000 0.959 212 F CB 0.923 39.687 39.000 -0.393 0.000 1.305 212 F HN 0.282 nan 8.300 nan 0.000 0.443 213 I N 2.702 123.091 120.570 -0.303 0.000 2.436 213 I HA 0.864 5.034 4.170 0.000 0.000 0.289 213 I C -0.279 175.844 176.117 0.009 0.000 1.010 213 I CA -0.823 60.328 61.300 -0.248 0.000 1.098 213 I CB 1.598 39.453 38.000 -0.242 0.000 1.266 213 I HN 1.039 nan 8.210 nan 0.000 0.434 214 A N 5.094 127.945 122.820 0.052 0.000 2.552 214 A HA 0.594 4.914 4.320 0.000 0.000 0.288 214 A C -0.816 176.796 177.584 0.046 0.000 1.193 214 A CA -0.945 51.134 52.037 0.069 0.000 0.713 214 A CB 1.098 20.154 19.000 0.093 0.000 1.305 214 A HN 0.776 nan 8.150 nan 0.000 0.424 215 N N 0.072 118.796 118.700 0.040 0.000 2.329 215 N HA -0.062 4.678 4.740 0.000 0.000 0.237 215 N C 1.013 176.540 175.510 0.029 0.000 1.258 215 N CA 0.900 53.977 53.050 0.044 0.000 0.866 215 N CB 0.393 38.898 38.487 0.030 0.000 1.102 215 N HN 0.823 nan 8.380 nan 0.000 0.440 216 T N -2.484 112.090 114.554 0.033 0.000 2.929 216 T HA -0.196 4.154 4.350 0.000 0.000 0.271 216 T C 0.705 175.379 174.700 -0.044 0.000 1.085 216 T CA 1.391 63.492 62.100 0.002 0.000 1.125 216 T CB -0.314 68.552 68.868 -0.003 0.000 0.874 216 T HN 0.726 nan 8.240 nan 0.000 0.494 217 D N 0.714 121.090 120.400 -0.040 0.000 2.368 217 D HA 0.232 4.872 4.640 0.000 0.000 0.218 217 D C 0.621 176.885 176.300 -0.059 0.000 1.112 217 D CA -0.309 53.654 54.000 -0.061 0.000 0.834 217 D CB -0.390 40.376 40.800 -0.058 0.000 0.953 217 D HN 0.371 nan 8.370 nan 0.000 0.505 218 S N 0.367 116.041 115.700 -0.043 0.000 2.558 218 S HA 0.314 4.785 4.470 0.000 0.000 0.287 218 S C 0.247 174.800 174.600 -0.077 0.000 1.321 218 S CA -0.033 58.133 58.200 -0.056 0.000 1.048 218 S CB 0.186 63.368 63.200 -0.030 0.000 0.844 218 S HN 0.467 nan 8.310 nan 0.000 0.512 219 S N 3.755 119.386 115.700 -0.115 0.000 2.671 219 S HA 0.531 5.001 4.470 0.000 0.000 0.277 219 S C -0.507 173.986 174.600 -0.178 0.000 1.165 219 S CA -1.085 57.036 58.200 -0.132 0.000 0.822 219 S CB 0.418 63.543 63.200 -0.125 0.000 1.150 219 S HN 0.691 nan 8.310 nan 0.000 0.479 220 I N 2.577 123.039 120.570 -0.181 0.000 2.769 220 I HA 0.111 4.281 4.170 0.000 0.000 0.285 220 I C -1.849 174.141 176.117 -0.212 0.000 1.173 220 I CA -1.058 60.120 61.300 -0.202 0.000 1.389 220 I CB -0.533 37.365 38.000 -0.169 0.000 1.404 220 I HN 0.494 nan 8.210 nan 0.000 0.544 221 P HA -0.057 nan 4.420 nan 0.000 0.281 221 P C 0.617 177.852 177.300 -0.109 0.000 1.274 221 P CA 0.080 63.094 63.100 -0.143 0.000 0.794 221 P CB 0.509 32.147 31.700 -0.102 0.000 1.201 222 H N -1.663 117.379 119.070 -0.046 0.000 2.506 222 H HA 0.210 4.766 4.556 0.000 0.000 0.289 222 H C 1.642 176.951 175.328 -0.031 0.000 1.009 222 H CA 1.310 57.335 56.048 -0.038 0.000 1.303 222 H CB -0.254 29.490 29.762 -0.029 0.000 1.453 222 H HN 0.446 nan 8.280 nan 0.000 0.526 223 G N 0.237 109.106 108.800 0.116 0.000 3.371 223 G HA2 -0.025 3.935 3.960 0.000 0.000 0.248 223 G HA3 -0.025 3.935 3.960 0.000 0.000 0.248 223 G C 1.053 175.974 174.900 0.036 0.000 1.161 223 G CA 0.429 45.562 45.100 0.055 0.000 0.796 223 G HN 0.349 nan 8.290 nan 0.000 0.539 224 S N -0.271 115.441 115.700 0.021 0.000 2.607 224 S HA 0.237 4.707 4.470 0.000 0.000 0.224 224 S C 1.390 175.975 174.600 -0.025 0.000 0.969 224 S CA 0.033 58.224 58.200 -0.014 0.000 0.927 224 S CB 0.203 63.356 63.200 -0.078 0.000 0.772 224 S HN 0.371 nan 8.310 nan 0.000 0.533 225 G N 0.401 109.194 108.800 -0.012 0.000 2.636 225 G HA2 0.464 4.425 3.960 0.000 0.000 0.246 225 G HA3 0.464 4.425 3.960 0.000 0.000 0.246 225 G C 0.951 175.843 174.900 -0.013 0.000 1.216 225 G CA -0.161 44.927 45.100 -0.020 0.000 0.854 225 G HN 0.983 nan 8.290 nan 0.000 0.572 226 G N 1.288 110.076 108.800 -0.020 0.000 2.634 226 G HA2 -0.423 3.537 3.960 0.000 0.000 0.318 226 G HA3 -0.423 3.537 3.960 0.000 0.000 0.318 226 G C 1.581 176.486 174.900 0.007 0.000 1.207 226 G CA 1.718 46.808 45.100 -0.018 0.000 0.987 226 G HN 1.420 nan 8.290 nan 0.000 0.547 227 R N 1.071 121.587 120.500 0.026 0.000 2.285 227 R HA 0.258 4.598 4.340 0.000 0.000 0.213 227 R C 2.142 178.486 176.300 0.073 0.000 1.068 227 R CA 1.669 57.810 56.100 0.067 0.000 1.004 227 R CB -0.321 30.034 30.300 0.092 0.000 0.873 227 R HN 0.503 nan 8.270 nan 0.000 0.467 228 L N 1.083 122.340 121.223 0.057 0.000 2.607 228 L HA 0.239 4.579 4.340 0.000 0.000 0.228 228 L C 0.440 177.334 176.870 0.041 0.000 1.123 228 L CA -0.138 54.755 54.840 0.089 0.000 0.890 228 L CB -0.031 42.085 42.059 0.095 0.000 1.103 228 L HN 0.211 nan 8.230 nan 0.000 0.468 229 L N 0.643 121.865 121.223 -0.001 0.000 4.001 229 L HA -0.279 4.061 4.340 0.000 0.000 0.413 229 L C 1.137 177.921 176.870 -0.142 0.000 1.185 229 L CA 0.397 55.206 54.840 -0.053 0.000 0.963 229 L CB -2.385 39.656 42.059 -0.029 0.000 1.976 229 L HN 0.577 nan 8.230 nan 0.000 0.939 230 G N -0.861 107.854 108.800 -0.140 0.000 2.203 230 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 230 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 230 G C 0.664 175.348 174.900 -0.359 0.000 1.012 230 G CA 0.696 45.671 45.100 -0.208 0.000 0.749 230 G HN 0.480 nan 8.290 nan 0.000 0.512 231 L N -2.655 118.331 121.223 -0.396 0.000 2.526 231 L HA 0.494 4.834 4.340 0.000 0.000 0.210 231 L C 0.633 177.029 176.870 -0.791 0.000 1.048 231 L CA 0.231 54.618 54.840 -0.755 0.000 0.852 231 L CB 0.244 41.730 42.059 -0.955 0.000 1.128 231 L HN 0.124 nan 8.230 nan 0.000 0.482 232 F N -0.064 119.807 119.950 -0.131 0.000 2.532 232 F HA 0.397 4.925 4.527 0.000 0.000 0.321 232 F C -1.696 174.067 175.800 -0.061 0.000 1.089 232 F CA -2.201 55.746 58.000 -0.088 0.000 0.926 232 F CB 0.937 39.898 39.000 -0.065 0.000 1.168 232 F HN -0.294 nan 8.300 nan 0.000 0.459 233 P HA -0.021 nan 4.420 nan 0.000 0.221 233 P C -0.438 176.910 177.300 0.080 0.000 1.155 233 P CA 1.178 64.333 63.100 0.091 0.000 0.812 233 P CB 0.266 32.011 31.700 0.075 0.000 0.801 234 D N -1.058 119.390 120.400 0.081 0.000 2.758 234 D HA 0.519 5.159 4.640 0.000 0.000 0.262 234 D C -0.450 175.855 176.300 0.007 0.000 1.113 234 D CA -1.093 52.927 54.000 0.034 0.000 1.114 234 D CB 0.016 40.822 40.800 0.009 0.000 1.363 234 D HN -0.091 nan 8.370 nan 0.000 0.617 235 A N -0.236 122.566 122.820 -0.030 0.000 2.749 235 A HA 0.306 4.627 4.320 0.000 0.000 0.299 235 A C -0.343 177.180 177.584 -0.101 0.000 1.105 235 A CA -0.667 51.329 52.037 -0.068 0.000 0.987 235 A CB -0.891 18.091 19.000 -0.029 0.000 1.180 235 A HN 0.380 nan 8.150 nan 0.000 0.528 236 N N 0.000 118.629 118.700 -0.119 0.000 1.763 236 N HA 0.000 4.740 4.740 0.000 0.000 0.220 236 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 236 N CB 0.000 38.439 38.487 -0.079 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667