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 2jlm_1_E DATA FIRST_RESID 4 DATA SEQUENCE PSTTTLFRFV ECTEDQHALE ILEILNDAII NSTALYDYKP RSKESMAAWF DATA SEQUENCE ATKRQNNFPI IGAVNEVGQL LGFASWGSFR AFPAYKYTVE HSVYIHKDYR DATA SEQUENCE GLGLSKHLMN ELIKRAVESE VHVMVGCIDA TNVASIQLHQ KLGFIHSGTI DATA SEQUENCE QQAGFKFGRW LDAAFYQLTL DTPLHPQDD 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.008 0.000 1.155 4 P CA 0.000 63.105 63.100 0.008 0.000 0.800 4 P CB 0.000 31.707 31.700 0.012 0.000 0.726 5 S N -0.401 115.303 115.700 0.007 0.000 2.503 5 S HA 0.312 4.782 4.470 0.000 0.000 0.217 5 S C 0.839 175.446 174.600 0.011 0.000 0.999 5 S CA 0.959 59.164 58.200 0.007 0.000 0.914 5 S CB 0.241 63.444 63.200 0.004 0.000 0.782 5 S HN 0.482 nan 8.310 nan 0.000 0.520 6 T N 2.260 116.823 114.554 0.014 0.000 2.940 6 T HA 0.589 4.939 4.350 0.000 0.000 0.288 6 T C -0.198 174.519 174.700 0.028 0.000 1.033 6 T CA -0.415 61.698 62.100 0.021 0.000 1.033 6 T CB 1.658 70.540 68.868 0.025 0.000 1.079 6 T HN 0.292 nan 8.240 nan 0.000 0.496 7 T N -0.073 114.500 114.554 0.032 0.000 2.856 7 T HA 0.667 5.017 4.350 0.000 0.000 0.283 7 T C -0.589 174.145 174.700 0.056 0.000 1.008 7 T CA -0.817 61.306 62.100 0.038 0.000 0.997 7 T CB 1.400 70.282 68.868 0.023 0.000 0.992 7 T HN 0.406 nan 8.240 nan 0.000 0.454 8 T N 3.250 117.849 114.554 0.075 0.000 2.815 8 T HA 0.482 4.832 4.350 0.000 0.000 0.289 8 T C -0.513 174.238 174.700 0.086 0.000 1.000 8 T CA -0.642 61.517 62.100 0.097 0.000 0.958 8 T CB 1.014 69.981 68.868 0.165 0.000 0.944 8 T HN 0.669 nan 8.240 nan 0.000 0.442 9 L N 5.501 126.749 121.223 0.042 0.000 2.326 9 L HA 0.786 5.126 4.340 0.000 0.000 0.278 9 L C -0.877 176.023 176.870 0.050 0.000 1.092 9 L CA -0.353 54.488 54.840 0.002 0.000 0.810 9 L CB 0.068 42.093 42.059 -0.057 0.000 1.153 9 L HN 0.629 nan 8.230 nan 0.000 0.439 10 F N 3.341 123.176 119.950 -0.191 0.000 2.532 10 F HA 0.854 5.381 4.527 0.000 0.000 0.321 10 F C -0.563 175.039 175.800 -0.331 0.000 1.089 10 F CA -0.955 56.892 58.000 -0.254 0.000 0.926 10 F CB 1.252 40.085 39.000 -0.279 0.000 1.168 10 F HN 0.685 nan 8.300 nan 0.000 0.459 11 R N 2.958 123.271 120.500 -0.313 0.000 2.698 11 R HA 0.592 4.932 4.340 0.000 0.000 0.275 11 R C -2.233 173.935 176.300 -0.221 0.000 1.001 11 R CA -0.781 55.067 56.100 -0.419 0.000 0.896 11 R CB 1.544 31.699 30.300 -0.241 0.000 1.218 11 R HN 0.710 nan 8.270 nan 0.000 0.462 12 F N 2.357 122.319 119.950 0.019 0.000 2.412 12 F HA 0.449 4.976 4.527 0.000 0.000 0.348 12 F C 0.689 176.517 175.800 0.046 0.000 1.102 12 F CA -0.594 57.443 58.000 0.063 0.000 1.196 12 F CB 1.846 40.890 39.000 0.075 0.000 1.144 12 F HN 0.406 nan 8.300 nan 0.000 0.541 13 V N -0.698 119.372 119.914 0.261 0.000 3.130 13 V HA 0.569 4.689 4.120 0.000 0.000 0.310 13 V C -0.833 175.351 176.094 0.150 0.000 1.158 13 V CA -1.115 61.288 62.300 0.172 0.000 1.029 13 V CB 2.014 33.931 31.823 0.157 0.000 1.057 13 V HN 0.537 nan 8.190 nan 0.000 0.436 14 E N 1.070 121.349 120.200 0.131 0.000 2.194 14 E HA 0.339 4.690 4.350 0.000 0.000 0.284 14 E C -0.549 176.152 176.600 0.167 0.000 1.035 14 E CA -0.125 56.344 56.400 0.115 0.000 0.836 14 E CB 1.289 31.042 29.700 0.089 0.000 1.070 14 E HN 0.848 nan 8.360 nan 0.000 0.401 15 C N 3.075 122.470 119.300 0.160 0.000 2.601 15 C HA 0.411 4.871 4.460 0.000 0.000 0.409 15 C C 1.081 176.289 174.990 0.363 0.000 1.293 15 C CA -0.248 58.936 59.018 0.276 0.000 2.101 15 C CB -0.242 27.572 27.740 0.123 0.000 2.639 15 C HN 0.745 nan 8.230 nan 0.000 0.592 16 T N -0.724 114.081 114.554 0.417 0.000 2.916 16 T HA 0.353 4.703 4.350 0.000 0.000 0.292 16 T C 0.611 175.267 174.700 -0.072 0.000 1.055 16 T CA -0.547 61.664 62.100 0.186 0.000 1.009 16 T CB 1.491 70.389 68.868 0.050 0.000 1.118 16 T HN 0.744 nan 8.240 nan 0.000 0.497 17 E N 0.934 120.831 120.200 -0.506 0.000 2.017 17 E HA -0.159 4.191 4.350 0.000 0.000 0.193 17 E C 2.162 178.460 176.600 -0.503 0.000 0.997 17 E CA 2.058 57.791 56.400 -1.113 0.000 0.804 17 E CB -0.779 28.335 29.700 -0.977 0.000 0.757 17 E HN 0.907 nan 8.360 nan 0.000 0.448 18 D N -0.198 120.018 120.400 -0.306 0.000 2.351 18 D HA -0.174 4.466 4.640 0.000 0.000 0.216 18 D C 1.764 177.938 176.300 -0.211 0.000 0.968 18 D CA 1.333 55.208 54.000 -0.209 0.000 0.899 18 D CB -0.364 40.348 40.800 -0.146 0.000 0.907 18 D HN 0.356 nan 8.370 nan 0.000 0.514 19 Q N -2.291 117.345 119.800 -0.272 0.000 2.431 19 Q HA 0.113 4.453 4.340 0.000 0.000 0.244 19 Q C 0.862 176.547 176.000 -0.525 0.000 0.880 19 Q CA 0.230 55.776 55.803 -0.428 0.000 0.954 19 Q CB 0.637 29.037 28.738 -0.563 0.000 1.105 19 Q HN 0.768 nan 8.270 nan 0.000 0.558 20 H N -2.006 117.032 119.070 -0.053 0.000 3.398 20 H HA 0.376 4.932 4.556 0.000 0.000 0.260 20 H C 1.187 176.527 175.328 0.021 0.000 1.189 20 H CA 0.356 56.407 56.048 0.006 0.000 1.145 20 H CB 1.015 30.815 29.762 0.064 0.000 1.599 20 H HN 0.247 nan 8.280 nan 0.000 0.615 21 A N 0.929 123.761 122.820 0.020 0.000 1.908 21 A HA -0.156 4.164 4.320 0.000 0.000 0.218 21 A C 1.902 179.521 177.584 0.058 0.000 1.181 21 A CA 1.439 53.516 52.037 0.067 0.000 0.627 21 A CB -0.425 18.508 19.000 -0.111 0.000 0.818 21 A HN 0.257 nan 8.150 nan 0.000 0.445 22 L N -0.430 120.806 121.223 0.022 0.000 2.027 22 L HA -0.120 4.220 4.340 0.000 0.000 0.206 22 L C 2.441 179.333 176.870 0.037 0.000 1.074 22 L CA 2.074 56.925 54.840 0.019 0.000 0.745 22 L CB -0.560 41.505 42.059 0.010 0.000 0.898 22 L HN 0.467 nan 8.230 nan 0.000 0.433 23 E N -0.578 119.663 120.200 0.069 0.000 2.110 23 E HA -0.226 4.124 4.350 0.000 0.000 0.193 23 E C 2.298 178.938 176.600 0.067 0.000 0.988 23 E CA 1.300 57.759 56.400 0.097 0.000 0.804 23 E CB -0.123 29.660 29.700 0.139 0.000 0.745 23 E HN 0.462 nan 8.360 nan 0.000 0.458 24 I N 0.566 121.132 120.570 -0.008 0.000 2.252 24 I HA -0.237 3.933 4.170 0.000 0.000 0.245 24 I C 2.442 178.459 176.117 -0.168 0.000 1.102 24 I CA 0.473 61.668 61.300 -0.174 0.000 1.385 24 I CB -0.125 37.632 38.000 -0.405 0.000 1.064 24 I HN 0.157 nan 8.210 nan 0.000 0.414 25 L N 1.187 122.337 121.223 -0.122 0.000 2.012 25 L HA -0.255 4.085 4.340 0.000 0.000 0.210 25 L C 2.641 179.464 176.870 -0.078 0.000 1.073 25 L CA 2.166 56.932 54.840 -0.124 0.000 0.748 25 L CB -0.710 41.311 42.059 -0.064 0.000 0.891 25 L HN 0.152 nan 8.230 nan 0.000 0.431 26 E N -0.357 119.830 120.200 -0.021 0.000 2.110 26 E HA -0.209 4.141 4.350 0.000 0.000 0.193 26 E C 2.159 178.756 176.600 -0.006 0.000 0.988 26 E CA 1.588 57.990 56.400 0.003 0.000 0.804 26 E CB -0.551 29.179 29.700 0.050 0.000 0.745 26 E HN 0.712 nan 8.360 nan 0.000 0.458 27 I N -0.019 120.563 120.570 0.020 0.000 2.252 27 I HA -0.179 3.991 4.170 0.000 0.000 0.245 27 I C 2.632 178.713 176.117 -0.060 0.000 1.102 27 I CA 1.162 62.479 61.300 0.028 0.000 1.385 27 I CB -0.243 37.864 38.000 0.179 0.000 1.064 27 I HN 0.247 nan 8.210 nan 0.000 0.414 28 L N 0.270 121.406 121.223 -0.145 0.000 2.056 28 L HA -0.186 4.154 4.340 0.000 0.000 0.207 28 L C 2.288 179.074 176.870 -0.139 0.000 1.078 28 L CA 1.154 55.840 54.840 -0.256 0.000 0.749 28 L CB -0.807 41.031 42.059 -0.369 0.000 0.901 28 L HN 0.290 nan 8.230 nan 0.000 0.433 29 N N 0.306 118.947 118.700 -0.098 0.000 2.104 29 N HA -0.232 4.508 4.740 0.000 0.000 0.190 29 N C 1.508 177.003 175.510 -0.025 0.000 1.024 29 N CA 1.775 54.794 53.050 -0.052 0.000 0.853 29 N CB -0.380 38.084 38.487 -0.038 0.000 1.008 29 N HN 0.409 nan 8.380 nan 0.000 0.424 30 D N 0.220 120.602 120.400 -0.031 0.000 2.097 30 D HA -0.068 4.572 4.640 0.000 0.000 0.195 30 D C 1.784 178.088 176.300 0.007 0.000 0.989 30 D CA 1.505 55.492 54.000 -0.020 0.000 0.827 30 D CB -0.101 40.668 40.800 -0.052 0.000 0.966 30 D HN 0.221 nan 8.370 nan 0.000 0.456 31 A N 0.075 122.901 122.820 0.010 0.000 1.908 31 A HA -0.127 4.194 4.320 0.000 0.000 0.218 31 A C 2.404 180.032 177.584 0.072 0.000 1.181 31 A CA 1.357 53.430 52.037 0.060 0.000 0.627 31 A CB -0.832 18.224 19.000 0.094 0.000 0.818 31 A HN 0.426 nan 8.150 nan 0.000 0.445 32 I N -0.653 119.937 120.570 0.033 0.000 2.202 32 I HA -0.222 3.949 4.170 0.000 0.000 0.242 32 I C 2.252 178.423 176.117 0.090 0.000 1.091 32 I CA 1.314 62.633 61.300 0.032 0.000 1.368 32 I CB -0.234 37.764 38.000 -0.003 0.000 1.058 32 I HN 0.277 nan 8.210 nan 0.000 0.410 33 I N 0.544 121.169 120.570 0.092 0.000 2.439 33 I HA -0.228 3.942 4.170 0.000 0.000 0.251 33 I C 1.704 177.942 176.117 0.202 0.000 1.139 33 I CA 1.201 62.582 61.300 0.135 0.000 1.438 33 I CB -0.258 37.784 38.000 0.069 0.000 1.085 33 I HN 0.295 nan 8.210 nan 0.000 0.427 34 N N -0.254 118.532 118.700 0.144 0.000 2.220 34 N HA 0.087 4.827 4.740 0.000 0.000 0.195 34 N C 0.324 175.898 175.510 0.106 0.000 1.123 34 N CA 0.394 53.484 53.050 0.067 0.000 0.874 34 N CB 0.798 39.287 38.487 0.003 0.000 0.995 34 N HN 0.344 nan 8.380 nan 0.000 0.498 35 S N -1.304 114.567 115.700 0.285 0.000 2.688 35 S HA 0.280 4.750 4.470 0.000 0.000 0.275 35 S C 0.358 175.141 174.600 0.305 0.000 1.175 35 S CA -0.487 57.876 58.200 0.272 0.000 0.818 35 S CB 1.228 64.506 63.200 0.130 0.000 1.157 35 S HN 0.032 nan 8.310 nan 0.000 0.482 36 T N -2.156 112.523 114.554 0.209 0.000 3.145 36 T HA 0.504 4.854 4.350 0.000 0.000 0.255 36 T C 1.532 176.344 174.700 0.187 0.000 1.039 36 T CA 0.350 62.519 62.100 0.115 0.000 0.928 36 T CB -0.127 68.799 68.868 0.097 0.000 1.029 36 T HN 0.995 nan 8.240 nan 0.000 0.554 37 A N 1.249 124.156 122.820 0.145 0.000 2.015 37 A HA 0.383 4.703 4.320 0.000 0.000 0.219 37 A C 0.933 178.627 177.584 0.183 0.000 1.163 37 A CA 0.547 52.658 52.037 0.123 0.000 0.646 37 A CB -0.245 18.824 19.000 0.115 0.000 0.806 37 A HN 0.603 nan 8.150 nan 0.000 0.448 38 L N -1.482 119.857 121.223 0.195 0.000 2.346 38 L HA 0.342 4.682 4.340 0.000 0.000 0.276 38 L C -0.205 176.773 176.870 0.180 0.000 1.006 38 L CA -0.608 54.336 54.840 0.174 0.000 0.817 38 L CB 1.791 43.910 42.059 0.099 0.000 1.272 38 L HN 0.373 nan 8.230 nan 0.000 0.421 39 Y N 0.396 120.626 120.300 -0.117 0.000 2.496 39 Y HA 0.020 4.570 4.550 0.000 0.000 0.313 39 Y C 0.071 175.772 175.900 -0.331 0.000 1.184 39 Y CA -0.912 57.053 58.100 -0.225 0.000 1.275 39 Y CB 0.293 38.664 38.460 -0.150 0.000 1.103 39 Y HN 0.601 nan 8.280 nan 0.000 0.513 40 D N -1.215 119.105 120.400 -0.134 0.000 2.313 40 D HA 0.034 4.674 4.640 0.000 0.000 0.247 40 D C 0.171 176.283 176.300 -0.314 0.000 1.094 40 D CA 0.126 54.019 54.000 -0.178 0.000 0.925 40 D CB 0.806 41.577 40.800 -0.048 0.000 1.188 40 D HN 0.167 nan 8.370 nan 0.000 0.430 41 Y N 0.013 120.275 120.300 -0.065 0.000 2.396 41 Y HA 0.166 4.716 4.550 0.000 0.000 0.292 41 Y C 0.855 176.727 175.900 -0.046 0.000 1.128 41 Y CA 0.294 58.337 58.100 -0.096 0.000 1.194 41 Y CB 0.454 38.868 38.460 -0.077 0.000 1.124 41 Y HN 0.014 nan 8.280 nan 0.000 0.543 42 K N 1.183 121.668 120.400 0.142 0.000 2.207 42 K HA 0.293 4.614 4.320 0.000 0.000 0.255 42 K C -2.629 173.996 176.600 0.043 0.000 0.941 42 K CA -2.300 54.038 56.287 0.085 0.000 0.825 42 K CB 0.934 33.482 32.500 0.080 0.000 1.119 42 K HN -0.182 nan 8.250 nan 0.000 0.430 43 P HA -0.008 nan 4.420 nan 0.000 0.269 43 P C -0.763 176.536 177.300 -0.002 0.000 1.217 43 P CA -0.034 63.069 63.100 0.005 0.000 0.783 43 P CB 0.543 32.247 31.700 0.006 0.000 0.898 44 R N 0.789 121.273 120.500 -0.027 0.000 2.490 44 R HA 0.305 4.645 4.340 0.000 0.000 0.278 44 R C 0.678 176.967 176.300 -0.019 0.000 1.069 44 R CA -0.243 55.839 56.100 -0.031 0.000 1.080 44 R CB 0.378 30.629 30.300 -0.081 0.000 1.030 44 R HN 0.588 nan 8.270 nan 0.000 0.491 45 S N 0.383 116.082 115.700 -0.002 0.000 2.632 45 S HA 0.280 4.750 4.470 0.000 0.000 0.271 45 S C 1.357 175.963 174.600 0.009 0.000 1.260 45 S CA -0.302 57.901 58.200 0.006 0.000 1.010 45 S CB 1.433 64.643 63.200 0.017 0.000 0.965 45 S HN 0.626 nan 8.310 nan 0.000 0.534 46 K N 0.383 120.790 120.400 0.011 0.000 2.209 46 K HA 0.008 4.328 4.320 0.000 0.000 0.204 46 K C 2.344 178.968 176.600 0.039 0.000 1.048 46 K CA 2.000 58.298 56.287 0.019 0.000 0.940 46 K CB -2.062 30.445 32.500 0.011 0.000 0.729 46 K HN 0.924 nan 8.250 nan 0.000 0.451 47 E N 0.329 120.551 120.200 0.036 0.000 2.047 47 E HA -0.033 4.317 4.350 0.000 0.000 0.191 47 E C 2.639 179.282 176.600 0.072 0.000 0.987 47 E CA 1.885 58.314 56.400 0.048 0.000 0.799 47 E CB -1.352 nan 29.700 nan 0.000 0.752 47 E HN 0.873 nan 8.360 nan 0.000 0.449 48 S N -0.439 115.299 115.700 0.063 0.000 2.440 48 S HA 0.008 4.478 4.470 0.000 0.000 0.238 48 S C 2.107 176.782 174.600 0.126 0.000 1.010 48 S CA 1.976 60.225 58.200 0.081 0.000 0.972 48 S CB -0.359 62.871 63.200 0.050 0.000 0.774 48 S HN 0.378 nan 8.310 nan 0.000 0.501 49 M N 0.587 120.260 119.600 0.122 0.000 2.595 49 M HA 0.359 4.839 4.480 0.000 0.000 0.248 49 M C 1.898 178.429 176.300 0.386 0.000 1.119 49 M CA 0.774 56.199 55.300 0.208 0.000 1.079 49 M CB -0.050 32.633 32.600 0.138 0.000 1.472 49 M HN 0.369 nan 8.290 nan 0.000 0.501 50 A N -0.683 122.288 122.820 0.252 0.000 1.935 50 A HA 0.266 4.586 4.320 0.000 0.000 0.214 50 A C 2.203 179.933 177.584 0.244 0.000 1.178 50 A CA 1.150 53.324 52.037 0.228 0.000 0.640 50 A CB -0.864 18.208 19.000 0.120 0.000 0.825 50 A HN 0.488 nan 8.150 nan 0.000 0.447 51 A N -1.564 121.381 122.820 0.209 0.000 1.968 51 A HA -0.083 4.237 4.320 0.000 0.000 0.217 51 A C 1.922 179.633 177.584 0.211 0.000 1.169 51 A CA 1.305 53.445 52.037 0.172 0.000 0.638 51 A CB -0.803 18.278 19.000 0.134 0.000 0.812 51 A HN 0.794 nan 8.150 nan 0.000 0.446 52 W N -0.217 121.127 121.300 0.073 0.000 2.335 52 W HA -0.201 4.459 4.660 0.000 0.000 0.311 52 W C 1.746 178.245 176.519 -0.033 0.000 1.213 52 W CA 2.104 59.452 57.345 0.004 0.000 1.274 52 W CB -0.440 28.985 29.460 -0.059 0.000 1.148 52 W HN 0.301 nan 8.180 nan 0.000 0.498 53 F N 0.366 120.485 119.950 0.282 0.000 2.146 53 F HA -0.149 4.378 4.527 0.000 0.000 0.298 53 F C 2.591 178.375 175.800 -0.026 0.000 1.096 53 F CA 2.040 60.095 58.000 0.091 0.000 1.275 53 F CB -1.214 37.891 39.000 0.175 0.000 1.008 53 F HN -0.032 nan 8.300 nan 0.000 0.480 54 A N -0.493 122.447 122.820 0.199 0.000 1.902 54 A HA -0.196 4.124 4.320 0.000 0.000 0.217 54 A C 2.193 179.773 177.584 -0.006 0.000 1.181 54 A CA 2.325 54.413 52.037 0.084 0.000 0.623 54 A CB -1.333 17.714 19.000 0.077 0.000 0.818 54 A HN 0.346 nan 8.150 nan 0.000 0.443 55 T N 0.002 114.537 114.554 -0.032 0.000 2.788 55 T HA -0.138 4.213 4.350 0.000 0.000 0.268 55 T C 1.891 176.484 174.700 -0.177 0.000 1.044 55 T CA 1.786 63.833 62.100 -0.087 0.000 1.139 55 T CB -0.187 68.648 68.868 -0.054 0.000 0.867 55 T HN 0.567 nan 8.240 nan 0.000 0.454 56 K N 0.565 120.845 120.400 -0.201 0.000 2.103 56 K HA 0.070 4.390 4.320 0.000 0.000 0.204 56 K C 2.641 179.125 176.600 -0.192 0.000 1.052 56 K CA 0.683 56.847 56.287 -0.205 0.000 0.945 56 K CB -0.075 32.230 32.500 -0.324 0.000 0.722 56 K HN 0.204 nan 8.250 nan 0.000 0.443 57 R N 1.361 121.797 120.500 -0.106 0.000 2.073 57 R HA -0.163 4.177 4.340 0.000 0.000 0.234 57 R C 2.289 178.516 176.300 -0.122 0.000 1.134 57 R CA 1.822 57.880 56.100 -0.070 0.000 0.952 57 R CB -0.159 30.136 30.300 -0.007 0.000 0.850 57 R HN 0.392 nan 8.270 nan 0.000 0.433 58 Q N -0.350 119.363 119.800 -0.145 0.000 2.444 58 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 58 Q C 0.421 176.272 176.000 -0.248 0.000 0.948 58 Q CA 0.712 56.424 55.803 -0.151 0.000 0.946 58 Q CB 0.304 28.979 28.738 -0.105 0.000 1.027 58 Q HN 0.256 nan 8.270 nan 0.000 0.513 59 N N 0.767 119.209 118.700 -0.430 0.000 2.159 59 N HA 0.014 4.754 4.740 0.000 0.000 0.217 59 N C -0.543 174.643 175.510 -0.541 0.000 1.223 59 N CA -0.043 52.594 53.050 -0.689 0.000 0.896 59 N CB 0.512 38.041 38.487 -1.597 0.000 1.064 59 N HN 0.169 nan 8.380 nan 0.000 0.518 60 N N 0.917 119.437 118.700 -0.301 0.000 2.714 60 N HA -0.202 4.538 4.740 0.000 0.000 0.252 60 N C -1.160 174.338 175.510 -0.021 0.000 1.014 60 N CA 0.430 53.408 53.050 -0.119 0.000 0.735 60 N CB -1.778 36.692 38.487 -0.028 0.000 0.924 60 N HN 0.288 nan 8.380 nan 0.000 0.540 61 F N 0.582 120.451 119.950 -0.135 0.000 2.427 61 F HA 0.318 4.845 4.527 0.000 0.000 0.352 61 F C -1.225 174.303 175.800 -0.454 0.000 1.100 61 F CA -1.924 55.872 58.000 -0.341 0.000 1.191 61 F CB 0.919 39.740 39.000 -0.299 0.000 1.128 61 F HN 0.043 nan 8.300 nan 0.000 0.533 62 P HA 0.315 nan 4.420 nan 0.000 0.279 62 P C -0.726 176.399 177.300 -0.293 0.000 1.252 62 P CA -0.238 62.630 63.100 -0.388 0.000 0.811 62 P CB 1.776 33.149 31.700 -0.545 0.000 1.035 63 I N 2.356 122.858 120.570 -0.114 0.000 2.542 63 I HA 0.351 4.521 4.170 0.000 0.000 0.278 63 I C 0.005 176.165 176.117 0.072 0.000 1.069 63 I CA -0.494 60.818 61.300 0.020 0.000 1.100 63 I CB 1.037 39.068 38.000 0.053 0.000 1.204 63 I HN 0.089 nan 8.210 nan 0.000 0.470 64 I N 4.830 125.451 120.570 0.085 0.000 2.315 64 I HA 0.503 4.673 4.170 0.000 0.000 0.291 64 I C 0.808 177.040 176.117 0.192 0.000 1.006 64 I CA -0.267 61.085 61.300 0.086 0.000 1.265 64 I CB 1.409 39.395 38.000 -0.024 0.000 1.387 64 I HN 0.551 nan 8.210 nan 0.000 0.475 65 G N 4.210 113.122 108.800 0.187 0.000 2.454 65 G HA2 0.744 4.704 3.960 0.000 0.000 0.329 65 G HA3 0.744 4.704 3.960 0.000 0.000 0.329 65 G C -1.136 173.930 174.900 0.277 0.000 1.177 65 G CA -0.623 44.595 45.100 0.196 0.000 0.951 65 G HN 0.731 nan 8.290 nan 0.000 0.485 66 A N 0.095 123.057 122.820 0.236 0.000 2.303 66 A HA 0.734 5.054 4.320 0.000 0.000 0.320 66 A C -0.103 177.520 177.584 0.065 0.000 1.192 66 A CA -0.542 51.616 52.037 0.201 0.000 0.821 66 A CB 1.199 20.324 19.000 0.208 0.000 1.188 66 A HN 1.901 nan 8.150 nan 0.000 0.492 67 V N 1.188 121.122 119.914 0.033 0.000 2.864 67 V HA 0.743 4.863 4.120 0.000 0.000 0.314 67 V C -0.191 175.878 176.094 -0.041 0.000 1.073 67 V CA -1.047 61.246 62.300 -0.011 0.000 0.956 67 V CB 1.692 33.534 31.823 0.032 0.000 1.023 67 V HN 1.002 nan 8.190 nan 0.000 0.435 68 N N 1.641 120.294 118.700 -0.079 0.000 2.418 68 N HA 0.214 4.954 4.740 0.000 0.000 0.283 68 N C 0.622 176.107 175.510 -0.042 0.000 1.267 68 N CA 0.070 53.077 53.050 -0.073 0.000 0.975 68 N CB 0.094 38.514 38.487 -0.112 0.000 1.167 68 N HN 0.747 nan 8.380 nan 0.000 0.581 69 E N -0.885 119.296 120.200 -0.032 0.000 2.233 69 E HA -0.134 4.216 4.350 0.000 0.000 0.199 69 E C 1.177 177.768 176.600 -0.016 0.000 1.004 69 E CA 1.496 57.881 56.400 -0.026 0.000 0.819 69 E CB -0.353 29.338 29.700 -0.016 0.000 0.738 69 E HN 0.423 nan 8.360 nan 0.000 0.478 70 V N -1.001 118.906 119.914 -0.012 0.000 3.650 70 V HA 0.261 4.381 4.120 0.000 0.000 0.271 70 V C 1.506 177.601 176.094 0.002 0.000 1.281 70 V CA 0.619 62.917 62.300 -0.004 0.000 1.120 70 V CB -0.016 31.807 31.823 0.000 0.000 0.856 70 V HN 0.467 nan 8.190 nan 0.000 0.443 71 G N 0.100 108.902 108.800 0.004 0.000 2.157 71 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 71 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 71 G C 0.134 175.061 174.900 0.045 0.000 0.979 71 G CA 0.321 45.440 45.100 0.033 0.000 0.650 71 G HN 0.503 nan 8.290 nan 0.000 0.529 72 Q N -0.741 119.059 119.800 0.001 0.000 2.300 72 Q HA 0.451 4.792 4.340 0.000 0.000 0.280 72 Q C 0.659 176.636 176.000 -0.038 0.000 1.033 72 Q CA -0.156 55.636 55.803 -0.019 0.000 0.903 72 Q CB 1.549 30.247 28.738 -0.067 0.000 1.195 72 Q HN 0.896 nan 8.270 nan 0.000 0.386 73 L N 3.882 125.114 121.223 0.015 0.000 2.456 73 L HA 0.145 4.485 4.340 0.000 0.000 0.277 73 L C 0.637 177.485 176.870 -0.037 0.000 1.124 73 L CA 0.660 55.504 54.840 0.006 0.000 0.880 73 L CB -0.045 42.044 42.059 0.050 0.000 1.192 73 L HN 0.796 nan 8.230 nan 0.000 0.463 74 L N 4.807 125.976 121.223 -0.090 0.000 2.375 74 L HA 0.387 4.727 4.340 0.000 0.000 0.215 74 L C 1.034 177.946 176.870 0.071 0.000 1.108 74 L CA 0.460 55.195 54.840 -0.176 0.000 0.830 74 L CB -0.464 41.400 42.059 -0.325 0.000 0.959 74 L HN 0.844 nan 8.230 nan 0.000 0.457 75 G N -0.155 108.736 108.800 0.152 0.000 2.325 75 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 75 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 75 G C -1.841 173.250 174.900 0.318 0.000 1.448 75 G CA -0.534 44.697 45.100 0.218 0.000 0.838 75 G HN -0.032 nan 8.290 nan 0.000 0.579 76 F N -1.450 118.584 119.950 0.139 0.000 2.713 76 F HA 0.934 5.461 4.527 0.000 0.000 0.311 76 F C -0.462 175.438 175.800 0.167 0.000 1.141 76 F CA -0.984 57.099 58.000 0.138 0.000 0.939 76 F CB 1.412 40.488 39.000 0.127 0.000 1.325 76 F HN 1.387 nan 8.300 nan 0.000 0.453 77 A N 1.422 124.358 122.820 0.194 0.000 2.475 77 A HA 0.880 5.201 4.320 0.000 0.000 0.301 77 A C -1.076 176.639 177.584 0.220 0.000 1.059 77 A CA -0.232 51.858 52.037 0.089 0.000 0.710 77 A CB 1.704 20.724 19.000 0.033 0.000 1.288 77 A HN 1.365 nan 8.150 nan 0.000 0.408 78 S N -0.257 115.572 115.700 0.215 0.000 2.656 78 S HA 0.850 5.320 4.470 0.000 0.000 0.273 78 S C -1.930 172.776 174.600 0.176 0.000 1.168 78 S CA -0.217 58.056 58.200 0.121 0.000 0.817 78 S CB 0.990 64.308 63.200 0.196 0.000 1.146 78 S HN 1.783 nan 8.310 nan 0.000 0.475 79 W N 0.632 121.928 121.300 -0.006 0.000 3.032 79 W HA 0.917 5.577 4.660 0.000 0.000 0.341 79 W C -0.322 175.886 176.519 -0.518 0.000 1.202 79 W CA -0.478 56.786 57.345 -0.134 0.000 1.132 79 W CB 0.482 29.895 29.460 -0.079 0.000 1.465 79 W HN 0.957 nan 8.180 nan 0.000 0.576 80 G N -0.100 108.577 108.800 -0.206 0.000 2.749 80 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 80 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 80 G C -1.225 173.432 174.900 -0.405 0.000 1.352 80 G CA -0.648 43.971 45.100 -0.802 0.000 0.789 80 G HN 0.828 nan 8.290 nan 0.000 0.509 81 S N -0.933 114.674 115.700 -0.156 0.000 2.549 81 S HA 0.162 4.632 4.470 0.000 0.000 0.286 81 S C 0.945 175.589 174.600 0.073 0.000 1.314 81 S CA -0.026 58.208 58.200 0.058 0.000 1.062 81 S CB 0.102 63.378 63.200 0.126 0.000 0.865 81 S HN 0.594 nan 8.310 nan 0.000 0.498 82 F N 5.227 125.149 119.950 -0.045 0.000 2.123 82 F HA 0.362 4.889 4.527 0.000 0.000 0.289 82 F C 1.119 176.840 175.800 -0.131 0.000 1.099 82 F CA 0.369 58.331 58.000 -0.063 0.000 1.234 82 F CB 0.215 39.187 39.000 -0.046 0.000 1.034 82 F HN 0.483 nan 8.300 nan 0.000 0.479 83 R N 0.053 120.275 120.500 -0.463 0.000 2.621 83 R HA 0.524 4.864 4.340 0.000 0.000 0.292 83 R C -0.784 175.348 176.300 -0.280 0.000 0.969 83 R CA -0.485 55.262 56.100 -0.589 0.000 0.887 83 R CB 1.699 31.375 30.300 -1.040 0.000 1.180 83 R HN 0.153 nan 8.270 nan 0.000 0.450 84 A N 4.260 126.802 122.820 -0.463 0.000 3.063 84 A HA 0.366 4.686 4.320 0.000 0.000 0.263 84 A C -0.873 176.196 177.584 -0.858 0.000 1.736 84 A CA 0.137 51.877 52.037 -0.494 0.000 1.408 84 A CB -0.694 18.040 19.000 -0.442 0.000 1.108 84 A HN 0.532 nan 8.150 nan 0.000 0.621 85 F N -0.710 119.335 119.950 0.158 0.000 2.601 85 F HA 0.430 4.957 4.527 0.000 0.000 0.309 85 F C -1.901 174.000 175.800 0.168 0.000 1.089 85 F CA -2.074 56.032 58.000 0.177 0.000 0.940 85 F CB 1.633 40.779 39.000 0.245 0.000 1.273 85 F HN 0.053 nan 8.300 nan 0.000 0.450 86 P HA -0.192 nan 4.420 nan 0.000 0.216 86 P C 1.271 178.625 177.300 0.089 0.000 1.150 86 P CA 1.913 65.088 63.100 0.125 0.000 0.843 86 P CB 0.094 31.847 31.700 0.087 0.000 0.787 87 A N -2.156 120.707 122.820 0.072 0.000 2.168 87 A HA -0.118 4.202 4.320 0.000 0.000 0.215 87 A C 1.204 178.723 177.584 -0.108 0.000 1.152 87 A CA 0.809 52.814 52.037 -0.053 0.000 0.716 87 A CB -1.473 17.434 19.000 -0.154 0.000 0.794 87 A HN 0.227 nan 8.150 nan 0.000 0.465 88 Y N 0.274 120.662 120.300 0.146 0.000 2.495 88 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 88 Y C 1.966 177.928 175.900 0.103 0.000 1.186 88 Y CA 0.455 58.656 58.100 0.168 0.000 1.266 88 Y CB 0.041 38.638 38.460 0.228 0.000 1.101 88 Y HN 0.498 nan 8.280 nan 0.000 0.517 89 K N -0.840 119.610 120.400 0.083 0.000 2.442 89 K HA -0.161 4.159 4.320 0.000 0.000 0.198 89 K C 0.070 176.533 176.600 -0.229 0.000 1.042 89 K CA 1.554 57.775 56.287 -0.110 0.000 0.958 89 K CB -0.257 32.063 32.500 -0.300 0.000 0.766 89 K HN 0.342 nan 8.250 nan 0.000 0.474 90 Y N 1.124 121.498 120.300 0.122 0.000 2.507 90 Y HA 0.232 4.782 4.550 0.000 0.000 0.254 90 Y C -0.010 175.933 175.900 0.072 0.000 1.171 90 Y CA -0.294 57.858 58.100 0.086 0.000 1.238 90 Y CB 1.036 39.543 38.460 0.079 0.000 1.148 90 Y HN -0.109 nan 8.280 nan 0.000 0.525 91 T N 2.066 116.749 114.554 0.215 0.000 2.779 91 T HA 0.565 4.915 4.350 0.000 0.000 0.280 91 T C -0.398 174.346 174.700 0.072 0.000 0.987 91 T CA -0.594 61.594 62.100 0.147 0.000 0.966 91 T CB 1.211 70.252 68.868 0.287 0.000 0.933 91 T HN -0.005 nan 8.240 nan 0.000 0.442 92 V N 1.118 120.981 119.914 -0.086 0.000 2.815 92 V HA 0.731 4.852 4.120 0.000 0.000 0.314 92 V C -0.409 175.677 176.094 -0.013 0.000 1.064 92 V CA -1.140 61.076 62.300 -0.140 0.000 0.952 92 V CB 2.013 33.468 31.823 -0.612 0.000 1.020 92 V HN 0.873 nan 8.190 nan 0.000 0.439 93 E N 2.043 122.293 120.200 0.083 0.000 2.151 93 E HA 0.519 4.869 4.350 0.000 0.000 0.275 93 E C -0.997 175.685 176.600 0.136 0.000 0.936 93 E CA -0.633 55.832 56.400 0.108 0.000 0.777 93 E CB 1.092 30.928 29.700 0.226 0.000 1.108 93 E HN 1.093 nan 8.360 nan 0.000 0.401 94 H N 0.760 119.906 119.070 0.126 0.000 2.616 94 H HA 0.742 5.298 4.556 0.000 0.000 0.353 94 H C -1.003 174.367 175.328 0.070 0.000 1.170 94 H CA -0.878 55.269 56.048 0.165 0.000 1.212 94 H CB 1.919 31.803 29.762 0.204 0.000 1.653 94 H HN 0.218 nan 8.280 nan 0.000 0.537 95 S N 0.672 116.462 115.700 0.150 0.000 2.541 95 S HA 0.500 4.970 4.470 0.000 0.000 0.271 95 S C -1.637 172.871 174.600 -0.153 0.000 1.133 95 S CA -0.780 57.369 58.200 -0.085 0.000 0.876 95 S CB 2.029 65.157 63.200 -0.120 0.000 1.105 95 S HN 0.700 nan 8.310 nan 0.000 0.470 96 V N 3.594 123.255 119.914 -0.423 0.000 2.638 96 V HA 0.741 4.861 4.120 0.000 0.000 0.306 96 V C -2.265 173.393 176.094 -0.727 0.000 1.052 96 V CA -0.368 61.678 62.300 -0.422 0.000 0.885 96 V CB 1.409 33.100 31.823 -0.219 0.000 0.999 96 V HN 0.895 nan 8.190 nan 0.000 0.424 97 Y N 6.368 126.374 120.300 -0.490 0.000 2.361 97 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 97 Y C -0.088 175.676 175.900 -0.226 0.000 0.965 97 Y CA -1.015 56.864 58.100 -0.369 0.000 1.091 97 Y CB 1.933 40.111 38.460 -0.470 0.000 1.182 97 Y HN 0.383 nan 8.280 nan 0.000 0.450 98 I N 3.043 123.643 120.570 0.050 0.000 2.412 98 I HA 0.153 4.323 4.170 0.000 0.000 0.296 98 I C 0.384 176.605 176.117 0.173 0.000 0.987 98 I CA -0.903 60.459 61.300 0.102 0.000 1.180 98 I CB 1.067 39.106 38.000 0.065 0.000 1.340 98 I HN 0.706 nan 8.210 nan 0.000 0.455 99 H N 6.486 125.649 119.070 0.155 0.000 2.972 99 H HA -0.008 4.549 4.556 0.000 0.000 0.343 99 H C 0.947 176.378 175.328 0.172 0.000 1.054 99 H CA 0.658 56.817 56.048 0.185 0.000 1.412 99 H CB 1.189 31.095 29.762 0.240 0.000 1.385 99 H HN 0.634 nan 8.280 nan 0.000 0.600 100 K N 3.179 123.416 120.400 -0.271 0.000 2.211 100 K HA -0.149 4.171 4.320 0.000 0.000 0.204 100 K C 0.414 177.042 176.600 0.047 0.000 1.047 100 K CA 1.730 57.955 56.287 -0.104 0.000 0.935 100 K CB 0.235 32.623 32.500 -0.188 0.000 0.728 100 K HN 0.435 nan 8.250 nan 0.000 0.452 101 D N -0.256 120.321 120.400 0.296 0.000 2.349 101 D HA -0.021 4.619 4.640 0.000 0.000 0.224 101 D C 0.203 176.286 176.300 -0.361 0.000 1.029 101 D CA 0.677 54.666 54.000 -0.018 0.000 0.879 101 D CB 0.160 40.907 40.800 -0.087 0.000 0.906 101 D HN 0.386 nan 8.370 nan 0.000 0.528 102 Y N -0.119 120.277 120.300 0.159 0.000 2.675 102 Y HA 0.262 4.812 4.550 0.000 0.000 0.248 102 Y C 0.631 176.553 175.900 0.037 0.000 1.161 102 Y CA -0.595 57.550 58.100 0.075 0.000 1.203 102 Y CB 0.491 38.989 38.460 0.064 0.000 1.262 102 Y HN -0.356 nan 8.280 nan 0.000 0.544 103 R N 0.296 120.867 120.500 0.118 0.000 2.643 103 R HA 0.364 4.704 4.340 0.000 0.000 0.270 103 R C 1.116 177.430 176.300 0.024 0.000 1.061 103 R CA 0.878 57.012 56.100 0.057 0.000 1.107 103 R CB 0.215 30.531 30.300 0.027 0.000 0.999 103 R HN 0.496 nan 8.270 nan 0.000 0.460 104 G N 1.454 110.259 108.800 0.007 0.000 2.132 104 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 104 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 104 G C 0.364 175.265 174.900 0.001 0.000 0.989 104 G CA -0.087 45.010 45.100 -0.005 0.000 0.676 104 G HN 0.545 nan 8.290 nan 0.000 0.522 105 L N -0.541 120.688 121.223 0.009 0.000 2.731 105 L HA 0.473 4.813 4.340 0.000 0.000 0.240 105 L C 2.014 178.882 176.870 -0.004 0.000 1.120 105 L CA 0.564 55.410 54.840 0.010 0.000 0.913 105 L CB 0.378 42.455 42.059 0.031 0.000 1.213 105 L HN 0.996 nan 8.230 nan 0.000 0.515 106 G N 0.325 109.116 108.800 -0.015 0.000 2.131 106 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 106 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 106 G C 0.767 175.674 174.900 0.010 0.000 0.990 106 G CA 0.239 45.332 45.100 -0.012 0.000 0.671 106 G HN 0.237 nan 8.290 nan 0.000 0.521 107 L N 0.336 121.523 121.223 -0.060 0.000 2.093 107 L HA -0.054 4.286 4.340 0.000 0.000 0.208 107 L C 2.957 179.808 176.870 -0.031 0.000 1.085 107 L CA 1.780 56.552 54.840 -0.114 0.000 0.755 107 L CB -0.527 41.456 42.059 -0.127 0.000 0.904 107 L HN 0.338 nan 8.230 nan 0.000 0.435 108 S N -0.154 115.513 115.700 -0.055 0.000 2.365 108 S HA -0.286 4.184 4.470 0.000 0.000 0.225 108 S C 1.960 176.499 174.600 -0.102 0.000 1.039 108 S CA 1.777 59.926 58.200 -0.086 0.000 1.033 108 S CB -0.212 62.916 63.200 -0.120 0.000 0.887 108 S HN 0.332 nan 8.310 nan 0.000 0.447 109 K N 0.170 120.492 120.400 -0.130 0.000 2.026 109 K HA -0.172 4.148 4.320 0.000 0.000 0.208 109 K C 1.925 178.437 176.600 -0.146 0.000 1.048 109 K CA 1.644 57.820 56.287 -0.186 0.000 0.929 109 K CB -0.196 32.152 32.500 -0.253 0.000 0.713 109 K HN 0.459 nan 8.250 nan 0.000 0.439 110 H N 0.197 119.276 119.070 0.015 0.000 2.389 110 H HA -0.044 4.512 4.556 0.000 0.000 0.299 110 H C 1.983 177.455 175.328 0.240 0.000 1.081 110 H CA 1.643 57.801 56.048 0.182 0.000 1.345 110 H CB 0.054 29.941 29.762 0.208 0.000 1.393 110 H HN 0.098 nan 8.280 nan 0.000 0.520 111 L N -0.552 120.824 121.223 0.256 0.000 2.093 111 L HA -0.173 4.167 4.340 0.000 0.000 0.208 111 L C 2.101 178.955 176.870 -0.027 0.000 1.085 111 L CA 0.592 55.505 54.840 0.121 0.000 0.755 111 L CB -0.177 41.952 42.059 0.116 0.000 0.904 111 L HN 0.349 nan 8.230 nan 0.000 0.435 112 M N -0.451 119.117 119.600 -0.052 0.000 2.086 112 M HA -0.184 4.296 4.480 0.000 0.000 0.261 112 M C 2.089 178.352 176.300 -0.063 0.000 1.067 112 M CA 1.569 56.809 55.300 -0.099 0.000 1.116 112 M CB -1.351 31.141 32.600 -0.180 0.000 1.348 112 M HN 0.277 nan 8.290 nan 0.000 0.407 113 N N 0.292 118.970 118.700 -0.038 0.000 2.104 113 N HA -0.199 4.541 4.740 0.000 0.000 0.190 113 N C 1.694 177.182 175.510 -0.036 0.000 1.024 113 N CA 1.325 54.366 53.050 -0.015 0.000 0.853 113 N CB -0.291 38.210 38.487 0.023 0.000 1.008 113 N HN 0.359 nan 8.380 nan 0.000 0.424 114 E N 0.820 120.950 120.200 -0.117 0.000 2.106 114 E HA -0.068 4.282 4.350 0.000 0.000 0.192 114 E C 1.879 178.401 176.600 -0.130 0.000 0.984 114 E CA 0.445 56.695 56.400 -0.250 0.000 0.806 114 E CB -0.270 28.965 29.700 -0.774 0.000 0.750 114 E HN 0.187 nan 8.360 nan 0.000 0.458 115 L N 0.058 121.238 121.223 -0.072 0.000 2.109 115 L HA 0.016 4.356 4.340 0.000 0.000 0.207 115 L C 1.987 178.946 176.870 0.150 0.000 1.086 115 L CA 1.285 56.163 54.840 0.063 0.000 0.760 115 L CB -0.184 41.924 42.059 0.082 0.000 0.910 115 L HN 0.229 nan 8.230 nan 0.000 0.437 116 I N -0.779 119.818 120.570 0.044 0.000 2.252 116 I HA -0.302 3.868 4.170 0.000 0.000 0.245 116 I C 2.325 178.460 176.117 0.030 0.000 1.102 116 I CA 1.224 62.533 61.300 0.016 0.000 1.385 116 I CB -0.361 37.623 38.000 -0.028 0.000 1.064 116 I HN 0.224 nan 8.210 nan 0.000 0.414 117 K N 0.415 120.831 120.400 0.027 0.000 2.026 117 K HA -0.214 4.106 4.320 0.000 0.000 0.208 117 K C 2.266 178.912 176.600 0.078 0.000 1.048 117 K CA 1.256 57.563 56.287 0.033 0.000 0.929 117 K CB -0.218 32.291 32.500 0.016 0.000 0.713 117 K HN 0.029 nan 8.250 nan 0.000 0.439 118 R N 1.262 121.833 120.500 0.118 0.000 2.096 118 R HA -0.097 4.243 4.340 0.000 0.000 0.235 118 R C 1.974 178.486 176.300 0.353 0.000 1.127 118 R CA 1.613 57.837 56.100 0.206 0.000 0.968 118 R CB -0.559 29.848 30.300 0.178 0.000 0.861 118 R HN 0.242 nan 8.270 nan 0.000 0.440 119 A N -0.437 122.576 122.820 0.322 0.000 1.873 119 A HA -0.087 4.233 4.320 0.000 0.000 0.215 119 A C 2.296 179.897 177.584 0.029 0.000 1.186 119 A CA 1.649 53.722 52.037 0.062 0.000 0.616 119 A CB -0.754 18.146 19.000 -0.166 0.000 0.823 119 A HN 0.174 nan 8.150 nan 0.000 0.442 120 V N 0.343 120.275 119.914 0.031 0.000 2.392 120 V HA -0.290 3.830 4.120 0.000 0.000 0.249 120 V C 2.307 178.435 176.094 0.057 0.000 1.059 120 V CA 2.386 64.698 62.300 0.020 0.000 1.051 120 V CB -0.820 31.007 31.823 0.007 0.000 0.658 120 V HN 0.657 nan 8.190 nan 0.000 0.455 121 E N -0.341 119.915 120.200 0.093 0.000 2.358 121 E HA -0.062 4.288 4.350 0.000 0.000 0.195 121 E C 1.863 178.544 176.600 0.136 0.000 1.010 121 E CA 0.955 57.416 56.400 0.103 0.000 0.856 121 E CB 0.002 29.765 29.700 0.104 0.000 0.795 121 E HN 0.504 nan 8.360 nan 0.000 0.504 122 S N 0.465 116.275 115.700 0.183 0.000 2.557 122 S HA 0.034 4.504 4.470 0.000 0.000 0.223 122 S C -0.028 174.676 174.600 0.175 0.000 0.969 122 S CA -0.099 58.237 58.200 0.226 0.000 0.927 122 S CB 0.359 63.810 63.200 0.418 0.000 0.806 122 S HN 0.167 nan 8.310 nan 0.000 0.489 123 E N 0.235 120.509 120.200 0.124 0.000 2.868 123 E HA -0.137 4.213 4.350 0.000 0.000 0.278 123 E C -0.370 176.323 176.600 0.155 0.000 1.009 123 E CA 0.230 56.703 56.400 0.123 0.000 0.856 123 E CB -2.103 27.697 29.700 0.166 0.000 1.428 123 E HN 0.330 nan 8.360 nan 0.000 0.423 124 V N 0.556 120.507 119.914 0.062 0.000 2.715 124 V HA -0.008 4.112 4.120 0.000 0.000 0.299 124 V C 1.553 177.681 176.094 0.057 0.000 1.054 124 V CA 0.900 63.203 62.300 0.006 0.000 1.077 124 V CB 1.303 32.953 31.823 -0.288 0.000 0.972 124 V HN 0.299 nan 8.190 nan 0.000 0.484 125 H N 2.954 122.016 119.070 -0.014 0.000 2.506 125 H HA 0.384 4.940 4.556 0.000 0.000 0.289 125 H C -0.024 175.255 175.328 -0.082 0.000 1.009 125 H CA 0.658 56.667 56.048 -0.065 0.000 1.303 125 H CB 0.727 30.449 29.762 -0.067 0.000 1.453 125 H HN 0.354 nan 8.280 nan 0.000 0.526 126 V N 2.073 121.920 119.914 -0.111 0.000 2.623 126 V HA 0.300 4.420 4.120 0.000 0.000 0.304 126 V C -0.754 175.255 176.094 -0.142 0.000 1.054 126 V CA -0.634 61.553 62.300 -0.189 0.000 0.882 126 V CB 1.809 33.553 31.823 -0.131 0.000 1.002 126 V HN 0.212 nan 8.190 nan 0.000 0.424 127 M N 4.642 124.167 119.600 -0.124 0.000 2.238 127 M HA 0.627 5.107 4.480 0.000 0.000 0.350 127 M C -0.979 175.446 176.300 0.207 0.000 1.138 127 M CA -0.704 54.619 55.300 0.039 0.000 1.040 127 M CB 1.964 34.621 32.600 0.096 0.000 1.639 127 M HN 0.362 nan 8.290 nan 0.000 0.451 128 V N 2.168 122.163 119.914 0.134 0.000 2.448 128 V HA 0.693 4.813 4.120 0.000 0.000 0.295 128 V C 0.314 176.356 176.094 -0.087 0.000 1.025 128 V CA -0.721 61.586 62.300 0.012 0.000 0.859 128 V CB 1.736 33.263 31.823 -0.493 0.000 0.988 128 V HN 1.002 nan 8.190 nan 0.000 0.431 129 G N 2.616 111.355 108.800 -0.101 0.000 2.372 129 G HA2 0.491 4.451 3.960 0.000 0.000 0.323 129 G HA3 0.491 4.451 3.960 0.000 0.000 0.323 129 G C -0.565 174.111 174.900 -0.374 0.000 1.152 129 G CA -0.339 44.450 45.100 -0.519 0.000 0.906 129 G HN 0.788 nan 8.290 nan 0.000 0.460 130 C N 3.324 122.369 119.300 -0.424 0.000 2.251 130 C HA 0.592 5.052 4.460 0.000 0.000 0.323 130 C C 0.316 175.016 174.990 -0.483 0.000 1.241 130 C CA -0.712 57.959 59.018 -0.579 0.000 1.601 130 C CB -1.522 25.884 27.740 -0.557 0.000 2.251 130 C HN 0.525 nan 8.230 nan 0.000 0.488 131 I N 2.034 122.352 120.570 -0.419 0.000 2.646 131 I HA 0.290 4.460 4.170 0.000 0.000 0.299 131 I C -0.059 175.953 176.117 -0.176 0.000 1.036 131 I CA -0.343 60.787 61.300 -0.283 0.000 1.074 131 I CB 1.372 39.203 38.000 -0.283 0.000 1.258 131 I HN 0.502 nan 8.210 nan 0.000 0.430 132 D N 3.983 124.336 120.400 -0.078 0.000 2.434 132 D HA 0.044 4.684 4.640 0.000 0.000 0.252 132 D C 0.850 177.146 176.300 -0.006 0.000 1.185 132 D CA 0.191 54.204 54.000 0.022 0.000 0.886 132 D CB 1.609 42.454 40.800 0.076 0.000 1.148 132 D HN 0.681 nan 8.370 nan 0.000 0.483 133 A N 3.143 125.978 122.820 0.024 0.000 2.216 133 A HA -0.088 4.232 4.320 0.000 0.000 0.214 133 A C 1.815 179.411 177.584 0.019 0.000 1.160 133 A CA 1.486 53.537 52.037 0.023 0.000 0.725 133 A CB -0.421 18.616 19.000 0.063 0.000 0.784 133 A HN 0.681 nan 8.150 nan 0.000 0.472 134 T N -3.108 111.459 114.554 0.022 0.000 3.086 134 T HA 0.055 4.405 4.350 0.000 0.000 0.250 134 T C 0.667 175.363 174.700 -0.007 0.000 1.074 134 T CA 0.134 62.243 62.100 0.015 0.000 0.988 134 T CB -0.390 68.495 68.868 0.028 0.000 0.988 134 T HN 0.256 nan 8.240 nan 0.000 0.530 135 N N 2.225 120.911 118.700 -0.023 0.000 2.739 135 N HA 0.114 4.854 4.740 0.000 0.000 0.266 135 N C 1.166 176.634 175.510 -0.069 0.000 1.168 135 N CA -0.133 52.891 53.050 -0.043 0.000 1.055 135 N CB 0.385 38.840 38.487 -0.053 0.000 1.393 135 N HN 0.094 nan 8.380 nan 0.000 0.514 136 V N 2.899 122.782 119.914 -0.053 0.000 2.324 136 V HA -0.301 3.819 4.120 0.000 0.000 0.250 136 V C 2.343 178.388 176.094 -0.080 0.000 1.060 136 V CA 2.306 64.570 62.300 -0.060 0.000 1.042 136 V CB -0.907 30.893 31.823 -0.039 0.000 0.650 136 V HN 0.692 nan 8.190 nan 0.000 0.450 137 A N -0.924 121.853 122.820 -0.072 0.000 1.877 137 A HA -0.237 4.084 4.320 0.000 0.000 0.216 137 A C 2.558 180.081 177.584 -0.101 0.000 1.186 137 A CA 2.284 54.275 52.037 -0.077 0.000 0.620 137 A CB -0.833 18.129 19.000 -0.063 0.000 0.822 137 A HN 0.474 nan 8.150 nan 0.000 0.443 138 S N -0.501 115.134 115.700 -0.108 0.000 2.356 138 S HA -0.111 4.359 4.470 0.000 0.000 0.223 138 S C 1.918 176.432 174.600 -0.144 0.000 1.032 138 S CA 1.376 59.512 58.200 -0.107 0.000 1.005 138 S CB -0.531 62.598 63.200 -0.119 0.000 0.867 138 S HN 0.471 nan 8.310 nan 0.000 0.449 139 I N 1.258 121.671 120.570 -0.262 0.000 2.163 139 I HA -0.249 3.921 4.170 0.000 0.000 0.243 139 I C 2.752 178.669 176.117 -0.332 0.000 1.085 139 I CA 1.507 62.521 61.300 -0.477 0.000 1.347 139 I CB -0.425 37.367 38.000 -0.348 0.000 1.044 139 I HN 0.419 nan 8.210 nan 0.000 0.408 140 Q N 0.013 119.701 119.800 -0.185 0.000 2.167 140 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 140 Q C 2.251 178.176 176.000 -0.124 0.000 0.970 140 Q CA 1.168 56.897 55.803 -0.124 0.000 0.855 140 Q CB -0.177 28.511 28.738 -0.084 0.000 0.911 140 Q HN 0.397 nan 8.270 nan 0.000 0.438 141 L N 0.469 121.601 121.223 -0.151 0.000 1.989 141 L HA -0.234 4.106 4.340 0.000 0.000 0.211 141 L C 2.152 178.870 176.870 -0.254 0.000 1.071 141 L CA 1.962 56.681 54.840 -0.201 0.000 0.749 141 L CB -0.656 41.254 42.059 -0.249 0.000 0.890 141 L HN 0.277 nan 8.230 nan 0.000 0.431 142 H N -0.788 118.072 119.070 -0.351 0.000 2.387 142 H HA -0.141 4.415 4.556 0.000 0.000 0.299 142 H C 2.177 177.480 175.328 -0.042 0.000 1.090 142 H CA 1.842 57.652 56.048 -0.397 0.000 1.332 142 H CB 0.052 29.361 29.762 -0.755 0.000 1.386 142 H HN 0.586 nan 8.280 nan 0.000 0.516 143 Q N 0.892 120.695 119.800 0.005 0.000 2.020 143 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 143 Q C 2.358 178.401 176.000 0.071 0.000 0.982 143 Q CA 1.139 56.991 55.803 0.081 0.000 0.838 143 Q CB -0.017 28.740 28.738 0.031 0.000 0.899 143 Q HN 0.274 nan 8.270 nan 0.000 0.423 144 K N 0.772 121.178 120.400 0.010 0.000 2.074 144 K HA -0.147 4.173 4.320 0.000 0.000 0.209 144 K C 1.743 178.356 176.600 0.021 0.000 1.048 144 K CA 1.063 57.349 56.287 -0.002 0.000 0.926 144 K CB -0.064 32.410 32.500 -0.044 0.000 0.713 144 K HN 0.139 nan 8.250 nan 0.000 0.444 145 L N -0.813 120.444 121.223 0.056 0.000 2.610 145 L HA 0.038 4.378 4.340 0.000 0.000 0.232 145 L C 1.100 178.052 176.870 0.137 0.000 1.149 145 L CA 0.599 55.504 54.840 0.109 0.000 0.872 145 L CB 0.105 42.274 42.059 0.185 0.000 0.992 145 L HN 0.586 nan 8.230 nan 0.000 0.447 146 G N -0.987 107.900 108.800 0.144 0.000 2.144 146 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 146 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 146 G C 0.158 175.099 174.900 0.069 0.000 0.988 146 G CA -0.615 44.523 45.100 0.062 0.000 0.659 146 G HN 0.158 nan 8.290 nan 0.000 0.522 147 F N 0.159 120.156 119.950 0.079 0.000 2.410 147 F HA 0.583 5.110 4.527 0.000 0.000 0.334 147 F C 1.163 177.089 175.800 0.210 0.000 1.134 147 F CA -0.459 57.639 58.000 0.163 0.000 1.227 147 F CB 0.981 40.151 39.000 0.283 0.000 1.194 147 F HN -0.000 nan 8.300 nan 0.000 0.571 148 I N 0.984 121.764 120.570 0.350 0.000 2.460 148 I HA 0.137 4.307 4.170 0.000 0.000 0.298 148 I C 0.116 176.384 176.117 0.252 0.000 0.989 148 I CA -0.979 60.472 61.300 0.251 0.000 1.173 148 I CB 1.376 39.432 38.000 0.093 0.000 1.338 148 I HN 0.592 nan 8.210 nan 0.000 0.456 149 H N 3.343 122.388 119.070 -0.042 0.000 3.089 149 H HA 0.145 4.701 4.556 0.000 0.000 0.262 149 H C 0.967 176.129 175.328 -0.276 0.000 1.160 149 H CA -0.201 55.511 56.048 -0.559 0.000 1.482 149 H CB 0.860 30.290 29.762 -0.553 0.000 1.511 149 H HN 0.773 nan 8.280 nan 0.000 0.483 150 S N 3.012 118.608 115.700 -0.175 0.000 2.387 150 S HA 0.120 4.590 4.470 0.000 0.000 0.226 150 S C 1.025 175.462 174.600 -0.272 0.000 1.026 150 S CA 0.574 58.680 58.200 -0.156 0.000 0.972 150 S CB 0.439 63.606 63.200 -0.055 0.000 0.814 150 S HN 0.907 nan 8.310 nan 0.000 0.477 151 G N -0.701 107.869 108.800 -0.383 0.000 2.315 151 G HA2 0.448 4.408 3.960 0.000 0.000 0.294 151 G HA3 0.448 4.408 3.960 0.000 0.000 0.294 151 G C -1.755 173.123 174.900 -0.037 0.000 1.300 151 G CA -0.680 44.221 45.100 -0.333 0.000 0.843 151 G HN 0.001 nan 8.290 nan 0.000 0.527 152 T N 1.134 115.726 114.554 0.063 0.000 3.109 152 T HA 0.436 4.786 4.350 0.000 0.000 0.311 152 T C -0.356 174.448 174.700 0.173 0.000 1.011 152 T CA -0.460 61.766 62.100 0.211 0.000 1.026 152 T CB 1.089 70.075 68.868 0.196 0.000 1.047 152 T HN 0.544 nan 8.240 nan 0.000 0.448 153 I N 3.930 124.652 120.570 0.252 0.000 2.308 153 I HA 0.175 4.345 4.170 0.000 0.000 0.293 153 I C 0.700 176.898 176.117 0.136 0.000 1.078 153 I CA -0.552 60.855 61.300 0.178 0.000 1.292 153 I CB 0.359 38.498 38.000 0.232 0.000 1.423 153 I HN 0.518 nan 8.210 nan 0.000 0.493 154 Q N 6.332 126.179 119.800 0.078 0.000 2.313 154 Q HA 0.101 4.441 4.340 0.000 0.000 0.266 154 Q C 0.285 176.299 176.000 0.024 0.000 0.989 154 Q CA -0.006 55.830 55.803 0.055 0.000 0.890 154 Q CB 0.697 29.445 28.738 0.016 0.000 1.200 154 Q HN 0.473 nan 8.270 nan 0.000 0.396 155 Q N 0.093 119.935 119.800 0.070 0.000 2.475 155 Q HA -0.283 4.057 4.340 0.000 0.000 0.280 155 Q C 0.340 176.396 176.000 0.093 0.000 1.234 155 Q CA 0.609 56.444 55.803 0.054 0.000 0.873 155 Q CB -1.785 26.747 28.738 -0.344 0.000 1.256 155 Q HN 0.797 nan 8.270 nan 0.000 0.475 156 A N -0.316 122.622 122.820 0.197 0.000 2.021 156 A HA 0.318 4.638 4.320 0.000 0.000 0.216 156 A C 1.057 178.848 177.584 0.345 0.000 1.163 156 A CA 1.275 53.446 52.037 0.224 0.000 0.676 156 A CB 0.292 19.428 19.000 0.226 0.000 0.818 156 A HN 0.494 nan 8.150 nan 0.000 0.453 157 G N -2.288 106.761 108.800 0.416 0.000 2.568 157 G HA2 0.529 4.489 3.960 0.000 0.000 0.313 157 G HA3 0.529 4.489 3.960 0.000 0.000 0.313 157 G C -1.350 173.778 174.900 0.380 0.000 1.227 157 G CA -0.604 44.694 45.100 0.332 0.000 0.979 157 G HN 0.270 nan 8.290 nan 0.000 0.486 158 F N 0.380 120.309 119.950 -0.034 0.000 2.653 158 F HA 0.695 5.222 4.527 0.000 0.000 0.327 158 F C -0.492 175.186 175.800 -0.204 0.000 1.195 158 F CA -0.806 57.097 58.000 -0.162 0.000 0.993 158 F CB 1.876 40.692 39.000 -0.306 0.000 1.259 158 F HN 0.466 nan 8.300 nan 0.000 0.478 159 K N 4.933 124.877 120.400 -0.759 0.000 2.546 159 K HA 0.485 4.805 4.320 0.000 0.000 0.264 159 K C -0.907 175.306 176.600 -0.644 0.000 0.937 159 K CA -0.653 55.234 56.287 -0.667 0.000 0.833 159 K CB 1.416 33.384 32.500 -0.886 0.000 1.378 159 K HN 0.464 nan 8.250 nan 0.000 0.432 160 F N 1.255 121.033 119.950 -0.287 0.000 3.091 160 F HA -0.193 4.334 4.527 0.000 0.000 0.288 160 F C 0.968 176.548 175.800 -0.366 0.000 0.907 160 F CA 1.572 59.422 58.000 -0.249 0.000 1.028 160 F CB -2.142 36.742 39.000 -0.193 0.000 1.022 160 F HN 0.968 nan 8.300 nan 0.000 0.665 161 G N 0.125 108.659 108.800 -0.444 0.000 2.168 161 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 161 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 161 G C 0.365 174.871 174.900 -0.656 0.000 0.997 161 G CA 0.643 45.460 45.100 -0.472 0.000 0.708 161 G HN 0.994 nan 8.290 nan 0.000 0.520 162 R N -2.028 117.870 120.500 -1.004 0.000 2.836 162 R HA 0.640 4.981 4.340 0.000 0.000 0.269 162 R C -0.619 175.337 176.300 -0.572 0.000 1.010 162 R CA -1.529 54.224 56.100 -0.579 0.000 0.930 162 R CB 0.975 31.159 30.300 -0.194 0.000 1.218 162 R HN 0.114 nan 8.270 nan 0.000 0.473 163 W N 2.026 123.365 121.300 0.066 0.000 2.266 163 W HA 0.357 5.017 4.660 0.000 0.000 0.317 163 W C -0.304 176.242 176.519 0.045 0.000 1.310 163 W CA -0.642 56.794 57.345 0.152 0.000 1.207 163 W CB 0.810 30.377 29.460 0.178 0.000 1.199 163 W HN 0.210 nan 8.180 nan 0.000 0.544 164 L N 3.892 125.319 121.223 0.339 0.000 2.334 164 L HA 0.401 4.741 4.340 0.000 0.000 0.276 164 L C -0.396 176.625 176.870 0.251 0.000 1.014 164 L CA -1.178 53.785 54.840 0.205 0.000 0.815 164 L CB 1.082 43.186 42.059 0.075 0.000 1.268 164 L HN 0.236 nan 8.230 nan 0.000 0.428 165 D N 2.401 122.916 120.400 0.193 0.000 2.249 165 D HA 0.408 5.048 4.640 0.000 0.000 0.246 165 D C -0.164 176.221 176.300 0.142 0.000 1.114 165 D CA -0.086 54.011 54.000 0.162 0.000 0.854 165 D CB 2.133 43.009 40.800 0.126 0.000 1.132 165 D HN 0.566 nan 8.370 nan 0.000 0.461 166 A N 1.863 124.759 122.820 0.126 0.000 2.260 166 A HA 0.604 4.924 4.320 0.000 0.000 0.312 166 A C 0.120 177.639 177.584 -0.109 0.000 1.321 166 A CA -0.618 51.394 52.037 -0.041 0.000 0.928 166 A CB 0.390 19.360 19.000 -0.051 0.000 1.158 166 A HN 0.550 nan 8.150 nan 0.000 0.542 167 A N 2.499 125.212 122.820 -0.179 0.000 2.301 167 A HA 0.751 5.071 4.320 0.000 0.000 0.312 167 A C -0.835 176.551 177.584 -0.330 0.000 1.182 167 A CA -0.321 51.682 52.037 -0.057 0.000 0.826 167 A CB 0.096 19.115 19.000 0.031 0.000 1.134 167 A HN 0.661 nan 8.150 nan 0.000 0.501 168 F N 1.588 121.555 119.950 0.027 0.000 2.402 168 F HA 0.467 4.994 4.527 0.000 0.000 0.355 168 F C -0.550 175.196 175.800 -0.091 0.000 1.123 168 F CA -0.095 57.893 58.000 -0.021 0.000 1.021 168 F CB 1.129 40.119 39.000 -0.016 0.000 1.160 168 F HN 0.490 nan 8.300 nan 0.000 0.451 169 Y N 2.130 122.469 120.300 0.065 0.000 2.360 169 Y HA 0.479 5.030 4.550 0.000 0.000 0.337 169 Y C -0.065 176.019 175.900 0.307 0.000 1.039 169 Y CA -0.758 57.421 58.100 0.132 0.000 1.109 169 Y CB 1.796 40.177 38.460 -0.131 0.000 1.201 169 Y HN 0.548 nan 8.280 nan 0.000 0.458 170 Q N 2.659 122.749 119.800 0.483 0.000 2.423 170 Q HA 0.740 5.080 4.340 0.000 0.000 0.278 170 Q C -2.307 173.705 176.000 0.020 0.000 1.097 170 Q CA -1.284 54.697 55.803 0.296 0.000 0.809 170 Q CB 2.701 31.467 28.738 0.047 0.000 1.391 170 Q HN 0.656 nan 8.270 nan 0.000 0.428 171 L N 1.605 122.614 121.223 -0.357 0.000 2.406 171 L HA 0.520 4.860 4.340 0.000 0.000 0.272 171 L C -1.304 175.320 176.870 -0.411 0.000 0.980 171 L CA 0.075 54.513 54.840 -0.671 0.000 0.831 171 L CB 2.470 43.684 42.059 -1.407 0.000 1.253 171 L HN 0.835 nan 8.230 nan 0.000 0.406 172 T N 5.890 120.236 114.554 -0.348 0.000 2.771 172 T HA 0.561 4.911 4.350 0.000 0.000 0.291 172 T C 0.156 174.646 174.700 -0.350 0.000 0.954 172 T CA -0.290 61.569 62.100 -0.401 0.000 1.045 172 T CB 0.621 69.273 68.868 -0.359 0.000 0.917 172 T HN 0.425 nan 8.240 nan 0.000 0.484 173 L N 1.926 122.930 121.223 -0.365 0.000 2.416 173 L HA 0.442 4.782 4.340 0.000 0.000 0.263 173 L C 1.100 177.914 176.870 -0.092 0.000 1.065 173 L CA -0.956 53.767 54.840 -0.195 0.000 0.798 173 L CB 0.690 42.664 42.059 -0.142 0.000 1.267 173 L HN 0.510 nan 8.230 nan 0.000 0.467 174 D N -0.536 119.836 120.400 -0.046 0.000 2.317 174 D HA -0.021 4.619 4.640 0.000 0.000 0.211 174 D C 0.759 177.058 176.300 -0.002 0.000 0.966 174 D CA 0.612 54.602 54.000 -0.016 0.000 0.876 174 D CB 0.154 40.931 40.800 -0.037 0.000 0.927 174 D HN 0.662 nan 8.370 nan 0.000 0.519 175 T N -0.680 113.879 114.554 0.009 0.000 2.874 175 T HA 0.488 4.838 4.350 0.000 0.000 0.281 175 T C -2.694 172.028 174.700 0.038 0.000 0.994 175 T CA -1.847 60.245 62.100 -0.014 0.000 1.015 175 T CB 1.783 70.647 68.868 -0.006 0.000 1.028 175 T HN -0.217 nan 8.240 nan 0.000 0.523 176 P HA 0.296 nan 4.420 nan 0.000 0.281 176 P C 0.495 177.641 177.300 -0.256 0.000 1.249 176 P CA -0.807 62.184 63.100 -0.183 0.000 0.810 176 P CB 0.678 32.220 31.700 -0.262 0.000 1.008 177 L N 1.471 122.533 121.223 -0.269 0.000 2.240 177 L HA -0.004 4.336 4.340 0.000 0.000 0.211 177 L C 0.745 177.252 176.870 -0.605 0.000 1.106 177 L CA 1.751 56.320 54.840 -0.453 0.000 0.793 177 L CB -0.810 40.909 42.059 -0.567 0.000 0.927 177 L HN 0.395 nan 8.230 nan 0.000 0.446 178 H N -0.252 118.752 119.070 -0.110 0.000 2.439 178 H HA 0.377 4.933 4.556 0.000 0.000 0.230 178 H C -2.169 173.088 175.328 -0.119 0.000 1.420 178 H CA -2.030 53.962 56.048 -0.093 0.000 1.305 178 H CB -0.350 29.389 29.762 -0.039 0.000 1.667 178 H HN 0.179 nan 8.280 nan 0.000 0.515 179 P HA 0.023 nan 4.420 nan 0.000 0.267 179 P C -0.094 177.209 177.300 0.006 0.000 1.200 179 P CA 0.130 63.076 63.100 -0.257 0.000 0.772 179 P CB 1.307 32.696 31.700 -0.519 0.000 0.855 180 Q N 0.348 120.242 119.800 0.158 0.000 2.340 180 Q HA 0.341 4.681 4.340 0.000 0.000 0.276 180 Q C -1.170 174.923 176.000 0.156 0.000 1.048 180 Q CA -0.952 54.925 55.803 0.124 0.000 0.832 180 Q CB 1.744 30.539 28.738 0.096 0.000 1.373 180 Q HN 0.348 nan 8.270 nan 0.000 0.409 181 D N 1.816 122.272 120.400 0.093 0.000 2.390 181 D HA 0.020 4.660 4.640 0.000 0.000 0.236 181 D C -0.439 175.895 176.300 0.056 0.000 1.189 181 D CA 0.352 54.395 54.000 0.070 0.000 0.887 181 D CB 0.694 41.518 40.800 0.039 0.000 1.198 181 D HN 0.509 nan 8.370 nan 0.000 0.444 182 D N 0.000 120.422 120.400 0.036 0.000 6.856 182 D HA 0.000 4.640 4.640 0.000 0.000 0.175 182 D CA 0.000 54.014 54.000 0.024 0.000 0.868 182 D CB 0.000 40.806 40.800 0.009 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683