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 2vy3_1_A DATA FIRST_RESID 12 DATA SEQUENCE EIISPHHYVY PNTTTLKNKY GIKNLNAFLE KCSHDTAKAX INLREESLPE DATA SEQUENCE YFDTAYLCHI HQQLFKNTFE WAGYLRHIPF TFADGTTAAX PEXKRTGWKN DATA SEQUENCE AFAIGDEIQE GLQRLDQTLA EKNNLQGLTR EEFNSEAIEL FNSLNQLHPF DATA SEQUENCE REGNGRTQRL FFENLAKAAG HQLNFSLITK ERXXVASVAV AENGDLEPXQ DATA SEQUENCE HLFEDISNPE KIRLLKEFXH TXKNTGRNVN DRPVXVAKEG ETYTGTYRGA DATA SEQUENCE GLEGFALNVK GAYIIGNIDH LPPEQLKILK PGDKITFTAP K 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.670 176.600 0.117 0.000 1.382 12 E CA 0.000 56.439 56.400 0.066 0.000 0.976 12 E CB 0.000 29.722 29.700 0.037 0.000 0.812 13 I N 0.577 121.200 120.570 0.087 0.000 2.142 13 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 13 I C 0.974 177.157 176.117 0.109 0.000 1.078 13 I CA 1.442 62.793 61.300 0.086 0.000 1.343 13 I CB 0.037 38.051 38.000 0.023 0.000 1.046 13 I HN 0.292 nan 8.210 nan 0.000 0.405 14 I N 0.574 121.181 120.570 0.061 0.000 2.297 14 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 14 I C 0.063 176.197 176.117 0.029 0.000 1.033 14 I CA 0.106 61.433 61.300 0.045 0.000 1.253 14 I CB 0.991 38.991 38.000 -0.001 0.000 1.396 14 I HN 0.022 nan 8.210 nan 0.000 0.476 15 S N 7.086 122.792 115.700 0.011 0.000 2.546 15 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 15 S C -2.159 172.362 174.600 -0.132 0.000 1.121 15 S CA -1.448 56.677 58.200 -0.125 0.000 0.887 15 S CB 1.992 64.973 63.200 -0.365 0.000 1.094 15 S HN 0.238 nan 8.310 nan 0.000 0.474 16 P HA -0.093 nan 4.420 nan 0.000 0.218 16 P C 0.990 178.332 177.300 0.069 0.000 1.148 16 P CA 1.379 64.532 63.100 0.089 0.000 0.822 16 P CB -0.274 31.471 31.700 0.073 0.000 0.784 17 H N -2.032 116.972 119.070 -0.110 0.000 2.545 17 H HA -0.070 4.486 4.556 -0.000 0.000 0.282 17 H C 1.258 176.519 175.328 -0.110 0.000 1.020 17 H CA 1.316 57.288 56.048 -0.127 0.000 1.243 17 H CB -1.467 28.184 29.762 -0.185 0.000 1.377 17 H HN 0.310 nan 8.280 nan 0.000 0.581 18 H N -1.364 117.445 119.070 -0.435 0.000 2.547 18 H HA 0.026 4.582 4.556 -0.000 0.000 0.266 18 H C 0.661 175.815 175.328 -0.289 0.000 0.988 18 H CA 0.172 55.959 56.048 -0.434 0.000 1.147 18 H CB 0.192 29.708 29.762 -0.410 0.000 1.365 18 H HN 0.382 nan 8.280 nan 0.000 0.589 19 Y N -0.215 120.058 120.300 -0.045 0.000 2.457 19 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 19 Y C 0.933 176.735 175.900 -0.163 0.000 1.125 19 Y CA 0.364 58.442 58.100 -0.038 0.000 1.254 19 Y CB 0.572 38.972 38.460 -0.100 0.000 1.012 19 Y HN 0.035 nan 8.280 nan 0.000 0.555 20 V N -0.782 119.121 119.914 -0.018 0.000 2.815 20 V HA 0.322 4.442 4.120 -0.000 0.000 0.314 20 V C -1.087 174.935 176.094 -0.121 0.000 1.064 20 V CA -1.329 60.922 62.300 -0.082 0.000 0.952 20 V CB 1.114 32.959 31.823 0.036 0.000 1.020 20 V HN -0.027 nan 8.190 nan 0.000 0.439 21 Y N 5.090 125.383 120.300 -0.012 0.000 2.511 21 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 21 Y C -1.810 174.105 175.900 0.024 0.000 1.177 21 Y CA -1.742 56.349 58.100 -0.014 0.000 1.422 21 Y CB -0.112 38.336 38.460 -0.021 0.000 1.271 21 Y HN 0.493 nan 8.280 nan 0.000 0.550 22 P HA -0.097 nan 4.420 nan 0.000 0.265 22 P C -0.201 177.161 177.300 0.104 0.000 1.187 22 P CA 0.515 63.699 63.100 0.140 0.000 0.766 22 P CB 0.347 32.119 31.700 0.119 0.000 0.820 23 N N -1.236 117.507 118.700 0.072 0.000 2.714 23 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 23 N C 0.047 175.595 175.510 0.063 0.000 1.117 23 N CA 1.687 54.768 53.050 0.051 0.000 0.719 23 N CB -1.761 36.748 38.487 0.037 0.000 1.081 23 N HN 0.682 nan 8.380 nan 0.000 0.557 24 T N -5.389 109.218 114.554 0.088 0.000 2.754 24 T HA 0.592 4.942 4.350 -0.000 0.000 0.296 24 T C 0.765 175.522 174.700 0.096 0.000 1.205 24 T CA 0.047 62.205 62.100 0.097 0.000 1.009 24 T CB 1.949 70.896 68.868 0.132 0.000 1.368 24 T HN 0.059 nan 8.240 nan 0.000 0.509 25 T N -1.773 112.840 114.554 0.097 0.000 3.182 25 T HA 0.327 4.677 4.350 -0.000 0.000 0.277 25 T C 0.639 175.399 174.700 0.101 0.000 1.013 25 T CA 0.250 62.404 62.100 0.089 0.000 0.900 25 T CB -0.508 68.410 68.868 0.082 0.000 1.098 25 T HN 1.062 nan 8.240 nan 0.000 0.543 26 T N 1.364 115.987 114.554 0.116 0.000 2.749 26 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 26 T C 0.017 174.698 174.700 -0.032 0.000 0.970 26 T CA -0.848 61.306 62.100 0.089 0.000 0.980 26 T CB 0.401 69.356 68.868 0.146 0.000 0.924 26 T HN 0.297 nan 8.240 nan 0.000 0.456 27 L N 3.738 124.871 121.223 -0.150 0.000 2.485 27 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 27 L C 1.151 177.814 176.870 -0.346 0.000 1.207 27 L CA -0.408 54.357 54.840 -0.125 0.000 0.855 27 L CB 0.367 42.510 42.059 0.141 0.000 1.114 27 L HN 0.634 nan 8.230 nan 0.000 0.485 28 K N 2.975 123.099 120.400 -0.460 0.000 2.472 28 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 28 K C -0.459 176.108 176.600 -0.055 0.000 1.028 28 K CA 0.205 56.056 56.287 -0.727 0.000 1.045 28 K CB 0.024 32.075 32.500 -0.747 0.000 0.902 28 K HN 0.627 nan 8.250 nan 0.000 0.478 29 N N 0.331 119.026 118.700 -0.009 0.000 2.525 29 N HA 0.165 4.905 4.740 -0.000 0.000 0.270 29 N C -0.307 175.183 175.510 -0.033 0.000 1.321 29 N CA -1.036 52.023 53.050 0.014 0.000 0.797 29 N CB 1.154 39.641 38.487 0.001 0.000 1.529 29 N HN 0.147 nan 8.380 nan 0.000 0.491 30 K N -0.627 119.600 120.400 -0.289 0.000 2.442 30 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 30 K C 0.120 176.608 176.600 -0.185 0.000 1.042 30 K CA 1.051 57.188 56.287 -0.251 0.000 0.958 30 K CB -0.276 32.018 32.500 -0.343 0.000 0.766 30 K HN 0.537 nan 8.250 nan 0.000 0.474 31 Y N -0.569 119.799 120.300 0.113 0.000 2.523 31 Y HA 0.161 4.711 4.550 -0.000 0.000 0.279 31 Y C 1.659 177.619 175.900 0.101 0.000 1.139 31 Y CA 0.187 58.348 58.100 0.101 0.000 1.296 31 Y CB -0.142 38.389 38.460 0.117 0.000 1.045 31 Y HN 0.151 nan 8.280 nan 0.000 0.538 32 G N 0.983 109.924 108.800 0.235 0.000 2.175 32 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 32 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 32 G C 0.145 175.093 174.900 0.081 0.000 0.979 32 G CA 0.232 45.429 45.100 0.162 0.000 0.663 32 G HN 0.381 nan 8.290 nan 0.000 0.533 33 I N 0.440 121.134 120.570 0.206 0.000 2.436 33 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 33 I C 1.536 177.696 176.117 0.071 0.000 1.083 33 I CA 0.095 61.486 61.300 0.152 0.000 1.372 33 I CB 1.008 39.176 38.000 0.279 0.000 1.408 33 I HN 0.068 nan 8.210 nan 0.000 0.516 34 K N 3.312 123.644 120.400 -0.114 0.000 2.262 34 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 34 K C 0.817 177.433 176.600 0.027 0.000 1.049 34 K CA 0.181 56.352 56.287 -0.192 0.000 0.979 34 K CB -0.005 32.285 32.500 -0.350 0.000 0.773 34 K HN 0.474 nan 8.250 nan 0.000 0.474 35 N N 1.761 120.495 118.700 0.058 0.000 2.497 35 N HA -0.069 4.671 4.740 -0.000 0.000 0.268 35 N C 0.800 176.419 175.510 0.181 0.000 1.171 35 N CA -0.038 53.069 53.050 0.096 0.000 0.948 35 N CB 0.969 39.497 38.487 0.068 0.000 1.069 35 N HN -0.078 nan 8.380 nan 0.000 0.460 36 L N 4.449 125.782 121.223 0.183 0.000 1.989 36 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 36 L C 1.485 178.510 176.870 0.259 0.000 1.071 36 L CA 1.772 56.769 54.840 0.261 0.000 0.749 36 L CB -0.846 41.331 42.059 0.197 0.000 0.890 36 L HN 0.609 nan 8.230 nan 0.000 0.431 37 N N -0.135 118.658 118.700 0.155 0.000 2.188 37 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 37 N C 1.797 177.354 175.510 0.078 0.000 1.018 37 N CA 1.413 54.523 53.050 0.100 0.000 0.858 37 N CB -0.477 38.049 38.487 0.065 0.000 0.989 37 N HN 0.520 nan 8.380 nan 0.000 0.426 38 A N 0.593 123.470 122.820 0.096 0.000 1.877 38 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 38 A C 2.106 179.743 177.584 0.088 0.000 1.186 38 A CA 1.046 53.122 52.037 0.065 0.000 0.620 38 A CB -0.955 18.085 19.000 0.067 0.000 0.822 38 A HN 0.321 nan 8.150 nan 0.000 0.443 39 F N 0.736 120.721 119.950 0.059 0.000 2.102 39 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 39 F C 1.846 177.697 175.800 0.086 0.000 1.105 39 F CA 1.708 59.773 58.000 0.107 0.000 1.239 39 F CB -0.467 38.653 39.000 0.200 0.000 0.991 39 F HN 0.129 nan 8.300 nan 0.000 0.474 40 L N 0.197 121.267 121.223 -0.254 0.000 2.079 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 40 L C 2.451 179.172 176.870 -0.249 0.000 1.081 40 L CA 1.820 56.444 54.840 -0.359 0.000 0.752 40 L CB -0.806 41.217 42.059 -0.061 0.000 0.896 40 L HN 0.249 nan 8.230 nan 0.000 0.433 41 E N -0.378 119.733 120.200 -0.148 0.000 2.077 41 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 41 E C 2.203 178.709 176.600 -0.157 0.000 0.989 41 E CA 0.840 57.168 56.400 -0.119 0.000 0.800 41 E CB 0.070 29.717 29.700 -0.088 0.000 0.746 41 E HN 0.174 nan 8.360 nan 0.000 0.452 42 K N 0.794 121.049 120.400 -0.242 0.000 2.031 42 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 42 K C 2.309 178.732 176.600 -0.294 0.000 1.049 42 K CA 0.783 56.860 56.287 -0.351 0.000 0.939 42 K CB -0.808 31.299 32.500 -0.655 0.000 0.717 42 K HN 0.239 nan 8.250 nan 0.000 0.438 43 C N 0.663 119.771 119.300 -0.320 0.000 2.413 43 C HA -0.101 4.359 4.460 -0.000 0.000 0.276 43 C C 3.006 177.902 174.990 -0.158 0.000 1.236 43 C CA 1.966 60.852 59.018 -0.221 0.000 1.735 43 C CB -1.041 26.394 27.740 -0.508 0.000 2.031 43 C HN 0.568 nan 8.230 nan 0.000 0.474 44 S N -1.099 114.508 115.700 -0.155 0.000 2.368 44 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 44 S C 1.882 176.436 174.600 -0.076 0.000 1.030 44 S CA 2.052 60.194 58.200 -0.097 0.000 0.999 44 S CB -0.815 62.341 63.200 -0.072 0.000 0.844 44 S HN 0.919 nan 8.310 nan 0.000 0.459 45 H N 0.709 119.689 119.070 -0.151 0.000 2.321 45 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 45 H C 1.730 176.980 175.328 -0.130 0.000 1.087 45 H CA 2.249 58.217 56.048 -0.133 0.000 1.319 45 H CB -0.453 29.224 29.762 -0.142 0.000 1.379 45 H HN 0.337 nan 8.280 nan 0.000 0.501 46 D N -0.850 119.434 120.400 -0.194 0.000 2.123 46 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 46 D C 2.316 178.461 176.300 -0.258 0.000 0.976 46 D CA 1.987 55.854 54.000 -0.221 0.000 0.831 46 D CB -0.605 40.174 40.800 -0.035 0.000 0.974 46 D HN 0.651 nan 8.370 nan 0.000 0.469 47 T N -1.271 113.125 114.554 -0.263 0.000 2.915 47 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 47 T C 2.047 176.577 174.700 -0.283 0.000 1.071 47 T CA 1.163 63.050 62.100 -0.355 0.000 1.132 47 T CB -0.201 68.402 68.868 -0.442 0.000 0.878 47 T HN 0.056 nan 8.240 nan 0.000 0.479 48 A N 2.092 124.772 122.820 -0.234 0.000 1.902 48 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 48 A C 2.460 179.924 177.584 -0.199 0.000 1.181 48 A CA 1.543 53.466 52.037 -0.190 0.000 0.623 48 A CB -0.598 18.304 19.000 -0.162 0.000 0.818 48 A HN 0.541 nan 8.150 nan 0.000 0.443 49 K N -0.161 120.086 120.400 -0.255 0.000 2.057 49 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 49 K C 1.348 177.842 176.600 -0.176 0.000 1.049 49 K CA 0.627 56.783 56.287 -0.218 0.000 0.931 49 K CB -0.407 31.940 32.500 -0.254 0.000 0.714 49 K HN 0.522 nan 8.250 nan 0.000 0.440 53 N N 0.909 119.574 118.700 -0.059 0.000 2.251 53 N HA 0.162 4.902 4.740 -0.000 0.000 0.181 53 N C 1.904 177.400 175.510 -0.024 0.000 1.019 53 N CA 1.064 54.089 53.050 -0.042 0.000 0.862 53 N CB 0.015 38.471 38.487 -0.052 0.000 0.992 53 N HN 0.237 nan 8.380 nan 0.000 0.429 54 L N 1.294 122.494 121.223 -0.039 0.000 2.042 54 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 54 L C 2.376 179.263 176.870 0.028 0.000 1.076 54 L CA 1.199 56.033 54.840 -0.009 0.000 0.749 54 L CB -0.144 41.887 42.059 -0.047 0.000 0.893 54 L HN 0.150 nan 8.230 nan 0.000 0.432 55 R N -0.502 120.008 120.500 0.016 0.000 2.159 55 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 55 R C 1.748 178.069 176.300 0.034 0.000 1.131 55 R CA 0.900 57.022 56.100 0.036 0.000 0.982 55 R CB -0.138 30.177 30.300 0.026 0.000 0.868 55 R HN 0.362 nan 8.270 nan 0.000 0.453 56 E N 1.060 121.271 120.200 0.019 0.000 2.481 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 56 E C 0.288 176.901 176.600 0.021 0.000 1.047 56 E CA 0.281 56.691 56.400 0.015 0.000 0.867 56 E CB 0.020 29.722 29.700 0.003 0.000 0.858 56 E HN 0.543 nan 8.360 nan 0.000 0.513 57 E N 0.365 120.588 120.200 0.038 0.000 2.349 57 E HA 0.253 4.603 4.350 -0.000 0.000 0.265 57 E C -0.388 176.233 176.600 0.034 0.000 1.064 57 E CA -0.410 56.016 56.400 0.043 0.000 0.886 57 E CB 0.887 30.636 29.700 0.081 0.000 1.036 57 E HN -0.334 nan 8.360 nan 0.000 0.413 58 S N 2.113 117.816 115.700 0.006 0.000 2.568 58 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 58 S C 0.423 174.995 174.600 -0.047 0.000 1.338 58 S CA -0.531 57.656 58.200 -0.022 0.000 1.045 58 S CB 0.138 63.310 63.200 -0.046 0.000 0.873 58 S HN 0.360 nan 8.310 nan 0.000 0.516 59 L N 4.425 125.613 121.223 -0.058 0.000 2.467 59 L HA 0.263 4.603 4.340 -0.000 0.000 0.270 59 L C -1.543 175.153 176.870 -0.290 0.000 1.205 59 L CA -1.464 53.301 54.840 -0.125 0.000 0.828 59 L CB -0.319 41.731 42.059 -0.016 0.000 1.101 59 L HN 0.445 nan 8.230 nan 0.000 0.479 60 P HA 0.114 nan 4.420 nan 0.000 0.278 60 P C -0.186 176.803 177.300 -0.518 0.000 1.258 60 P CA -0.621 62.062 63.100 -0.695 0.000 0.811 60 P CB 0.827 31.754 31.700 -1.289 0.000 1.063 61 E N 0.448 120.360 120.200 -0.480 0.000 2.107 61 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 61 E C -0.318 176.028 176.600 -0.423 0.000 0.982 61 E CA 0.987 57.088 56.400 -0.498 0.000 0.809 61 E CB -0.410 28.854 29.700 -0.726 0.000 0.756 61 E HN 0.393 nan 8.360 nan 0.000 0.459 62 Y N -0.265 119.937 120.300 -0.164 0.000 2.429 62 Y HA 0.411 4.961 4.550 0.000 0.000 0.342 62 Y C -0.814 174.967 175.900 -0.199 0.000 1.004 62 Y CA -1.877 56.187 58.100 -0.060 0.000 1.075 62 Y CB 1.101 39.550 38.460 -0.018 0.000 1.214 62 Y HN -0.099 nan 8.280 nan 0.000 0.455 63 F N 4.037 124.038 119.950 0.086 0.000 2.293 63 F HA 0.319 4.846 4.527 -0.000 0.000 0.370 63 F C -0.283 175.695 175.800 0.297 0.000 1.090 63 F CA -0.600 57.442 58.000 0.071 0.000 1.133 63 F CB 0.432 39.352 39.000 -0.135 0.000 1.360 63 F HN 0.530 nan 8.300 nan 0.000 0.489 64 D N -1.272 119.407 120.400 0.464 0.000 2.714 64 D HA 0.204 4.844 4.640 -0.000 0.000 0.278 64 D C 1.022 177.534 176.300 0.353 0.000 1.102 64 D CA -0.493 53.723 54.000 0.359 0.000 1.108 64 D CB 0.249 41.173 40.800 0.207 0.000 1.444 64 D HN 0.226 nan 8.370 nan 0.000 0.568 65 T N -3.100 111.560 114.554 0.177 0.000 2.867 65 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 65 T C 1.960 176.749 174.700 0.148 0.000 1.057 65 T CA 1.509 63.667 62.100 0.096 0.000 1.136 65 T CB -0.792 68.081 68.868 0.009 0.000 0.874 65 T HN 0.540 nan 8.240 nan 0.000 0.466 66 A N 0.690 123.607 122.820 0.161 0.000 1.917 66 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 66 A C 2.192 179.925 177.584 0.248 0.000 1.182 66 A CA 1.864 54.001 52.037 0.166 0.000 0.633 66 A CB -1.306 17.778 19.000 0.140 0.000 0.819 66 A HN 0.658 nan 8.150 nan 0.000 0.448 67 Y N -0.344 120.057 120.300 0.168 0.000 2.220 67 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 67 Y C 1.973 178.059 175.900 0.310 0.000 1.129 67 Y CA 1.328 59.535 58.100 0.179 0.000 1.161 67 Y CB -0.524 37.974 38.460 0.063 0.000 0.997 67 Y HN 0.218 nan 8.280 nan 0.000 0.522 68 L N -0.200 121.182 121.223 0.266 0.000 2.013 68 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 68 L C 2.501 179.489 176.870 0.196 0.000 1.073 68 L CA 2.162 57.087 54.840 0.142 0.000 0.753 68 L CB -1.215 40.851 42.059 0.011 0.000 0.890 68 L HN 0.408 nan 8.230 nan 0.000 0.432 69 C N -1.437 118.026 119.300 0.271 0.000 2.425 69 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 69 C C 2.691 177.792 174.990 0.185 0.000 1.280 69 C CA 0.946 60.150 59.018 0.311 0.000 1.744 69 C CB -1.379 26.493 27.740 0.220 0.000 1.989 69 C HN 0.759 nan 8.230 nan 0.000 0.491 70 H N 0.687 119.786 119.070 0.049 0.000 2.353 70 H HA -0.072 4.483 4.556 -0.000 0.000 0.300 70 H C 1.935 177.228 175.328 -0.058 0.000 1.090 70 H CA 1.833 57.886 56.048 0.009 0.000 1.327 70 H CB -0.237 29.549 29.762 0.040 0.000 1.383 70 H HN 0.441 nan 8.280 nan 0.000 0.508 71 I N -0.259 120.214 120.570 -0.161 0.000 2.179 71 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 71 I C 2.571 178.584 176.117 -0.174 0.000 1.088 71 I CA 1.543 62.709 61.300 -0.225 0.000 1.357 71 I CB -0.539 37.331 38.000 -0.217 0.000 1.051 71 I HN 0.477 nan 8.210 nan 0.000 0.409 72 H N 0.953 119.892 119.070 -0.219 0.000 2.353 72 H HA -0.199 4.357 4.556 0.000 0.000 0.300 72 H C 2.189 177.487 175.328 -0.050 0.000 1.090 72 H CA 1.678 57.595 56.048 -0.219 0.000 1.327 72 H CB 0.054 29.338 29.762 -0.796 0.000 1.383 72 H HN 0.335 nan 8.280 nan 0.000 0.508 73 Q N 0.446 120.274 119.800 0.046 0.000 2.050 73 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 73 Q C 2.110 178.042 176.000 -0.113 0.000 0.980 73 Q CA 1.271 57.089 55.803 0.024 0.000 0.840 73 Q CB 0.086 28.834 28.738 0.017 0.000 0.898 73 Q HN 0.543 nan 8.270 nan 0.000 0.424 74 Q N 0.096 119.742 119.800 -0.257 0.000 2.167 74 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 74 Q C 2.312 178.140 176.000 -0.288 0.000 0.970 74 Q CA 0.725 56.359 55.803 -0.283 0.000 0.855 74 Q CB -0.110 28.398 28.738 -0.384 0.000 0.911 74 Q HN 0.423 nan 8.270 nan 0.000 0.438 75 L N -1.182 119.814 121.223 -0.379 0.000 2.109 75 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 75 L C 1.110 177.513 176.870 -0.778 0.000 1.086 75 L CA 0.953 55.409 54.840 -0.640 0.000 0.760 75 L CB -0.101 41.407 42.059 -0.918 0.000 0.910 75 L HN 0.109 nan 8.230 nan 0.000 0.437 76 F N -0.598 119.161 119.950 -0.319 0.000 2.698 76 F HA 0.109 4.636 4.527 -0.000 0.000 0.304 76 F C 1.872 177.514 175.800 -0.262 0.000 1.108 76 F CA -0.454 57.355 58.000 -0.319 0.000 1.263 76 F CB -0.117 38.673 39.000 -0.351 0.000 1.013 76 F HN -0.038 nan 8.300 nan 0.000 0.532 77 K N -0.395 119.950 120.400 -0.092 0.000 2.152 77 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 77 K C 0.770 177.314 176.600 -0.093 0.000 1.048 77 K CA 1.705 57.950 56.287 -0.069 0.000 0.933 77 K CB -0.230 32.230 32.500 -0.066 0.000 0.721 77 K HN 0.142 nan 8.250 nan 0.000 0.447 78 N N 0.125 118.753 118.700 -0.119 0.000 2.336 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.189 78 N C 0.431 175.758 175.510 -0.306 0.000 1.113 78 N CA 0.640 53.616 53.050 -0.123 0.000 0.858 78 N CB 0.960 39.436 38.487 -0.017 0.000 0.970 78 N HN 0.304 nan 8.380 nan 0.000 0.471 79 T N -0.978 113.348 114.554 -0.380 0.000 3.138 79 T HA 0.291 4.641 4.350 -0.000 0.000 0.245 79 T C 0.185 174.423 174.700 -0.769 0.000 0.982 79 T CA 0.229 61.916 62.100 -0.690 0.000 1.134 79 T CB 0.396 68.899 68.868 -0.608 0.000 1.032 79 T HN -0.053 nan 8.240 nan 0.000 0.442 80 F N 1.644 121.389 119.950 -0.342 0.000 2.495 80 F HA 0.446 4.973 4.527 0.000 0.000 0.327 80 F C 1.244 176.743 175.800 -0.501 0.000 1.103 80 F CA -0.997 56.628 58.000 -0.625 0.000 0.949 80 F CB 1.779 39.865 39.000 -1.523 0.000 1.142 80 F HN -0.030 nan 8.300 nan 0.000 0.457 81 E N 2.345 122.471 120.200 -0.123 0.000 2.204 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 81 E C 0.778 177.263 176.600 -0.193 0.000 0.990 81 E CA 1.041 57.450 56.400 0.015 0.000 0.821 81 E CB 0.038 29.929 29.700 0.319 0.000 0.750 81 E HN 0.662 nan 8.360 nan 0.000 0.477 82 W N -0.471 120.483 121.300 -0.576 0.000 3.121 82 W HA 0.618 5.278 4.660 0.000 0.000 0.441 82 W C 0.922 177.403 176.519 -0.064 0.000 0.878 82 W CA -0.059 56.660 57.345 -1.043 0.000 2.101 82 W CB -0.572 27.864 29.460 -1.705 0.000 1.067 82 W HN -0.102 nan 8.180 nan 0.000 0.834 83 A N 2.133 124.967 122.820 0.024 0.000 1.892 83 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 83 A C 2.261 180.123 177.584 0.463 0.000 1.188 83 A CA 2.352 54.487 52.037 0.163 0.000 0.631 83 A CB -1.284 17.774 19.000 0.096 0.000 0.822 83 A HN 0.450 nan 8.150 nan 0.000 0.447 84 G N -2.809 106.237 108.800 0.409 0.000 2.985 84 G HA2 0.287 4.247 3.960 -0.000 0.000 0.209 84 G HA3 0.287 4.247 3.960 -0.000 0.000 0.209 84 G C 0.128 175.181 174.900 0.255 0.000 1.165 84 G CA -0.187 45.078 45.100 0.274 0.000 0.776 84 G HN 0.464 nan 8.290 nan 0.000 0.541 85 Y N 0.169 120.611 120.300 0.238 0.000 2.320 85 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 85 Y C 0.656 176.561 175.900 0.009 0.000 1.055 85 Y CA -0.975 57.188 58.100 0.105 0.000 1.143 85 Y CB 1.417 39.887 38.460 0.017 0.000 1.193 85 Y HN -0.175 nan 8.280 nan 0.000 0.477 86 L N 4.599 125.782 121.223 -0.066 0.000 2.416 86 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 86 L C 1.654 178.414 176.870 -0.184 0.000 1.161 86 L CA -0.153 54.521 54.840 -0.277 0.000 0.845 86 L CB 0.839 42.763 42.059 -0.225 0.000 1.119 86 L HN 0.748 nan 8.230 nan 0.000 0.464 87 R N 2.468 122.861 120.500 -0.179 0.000 2.237 87 R HA -0.142 4.198 4.340 -0.000 0.000 0.219 87 R C 1.545 177.821 176.300 -0.041 0.000 1.080 87 R CA 1.279 57.300 56.100 -0.131 0.000 0.995 87 R CB -0.417 29.774 30.300 -0.181 0.000 0.875 87 R HN 0.822 nan 8.270 nan 0.000 0.462 88 H N 0.186 119.199 119.070 -0.094 0.000 2.548 88 H HA 0.169 4.725 4.556 -0.000 0.000 0.268 88 H C 0.159 175.471 175.328 -0.026 0.000 0.975 88 H CA -0.258 55.755 56.048 -0.058 0.000 1.195 88 H CB 0.111 29.832 29.762 -0.068 0.000 1.397 88 H HN 0.063 nan 8.280 nan 0.000 0.572 89 I N 3.999 124.281 120.570 -0.479 0.000 2.352 89 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 89 I C -2.172 173.896 176.117 -0.080 0.000 1.036 89 I CA -2.892 58.241 61.300 -0.277 0.000 1.336 89 I CB 0.870 38.727 38.000 -0.238 0.000 1.407 89 I HN -0.066 nan 8.210 nan 0.000 0.497 90 P HA 0.005 nan 4.420 nan 0.000 0.261 90 P C -0.794 176.485 177.300 -0.036 0.000 1.183 90 P CA 0.344 63.411 63.100 -0.054 0.000 0.761 90 P CB 0.078 31.745 31.700 -0.055 0.000 0.785 91 F N 3.301 123.078 119.950 -0.289 0.000 2.477 91 F HA 0.385 4.912 4.527 -0.000 0.000 0.335 91 F C -0.457 175.087 175.800 -0.428 0.000 1.130 91 F CA -0.320 57.427 58.000 -0.422 0.000 0.948 91 F CB 1.258 39.877 39.000 -0.635 0.000 1.154 91 F HN 0.052 nan 8.300 nan 0.000 0.439 92 T N 7.134 121.054 114.554 -1.057 0.000 2.744 92 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 92 T C -0.177 173.883 174.700 -1.066 0.000 0.957 92 T CA -0.091 61.556 62.100 -0.755 0.000 1.002 92 T CB 0.149 68.763 68.868 -0.422 0.000 0.919 92 T HN 0.325 nan 8.240 nan 0.000 0.468 93 F N 1.116 120.719 119.950 -0.578 0.000 2.435 93 F HA 0.372 4.899 4.527 -0.000 0.000 0.316 93 F C 1.890 177.565 175.800 -0.209 0.000 1.220 93 F CA -0.604 57.229 58.000 -0.279 0.000 1.241 93 F CB 0.342 39.313 39.000 -0.048 0.000 1.234 93 F HN 0.642 nan 8.300 nan 0.000 0.569 94 A N 0.552 123.455 122.820 0.138 0.000 1.978 94 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 94 A C 1.748 179.359 177.584 0.045 0.000 1.170 94 A CA 1.809 53.883 52.037 0.062 0.000 0.636 94 A CB -1.025 18.027 19.000 0.086 0.000 0.810 94 A HN 0.822 nan 8.150 nan 0.000 0.448 95 D N -2.285 118.156 120.400 0.068 0.000 2.371 95 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 95 D C 1.266 177.545 176.300 -0.035 0.000 0.986 95 D CA 1.345 55.348 54.000 0.005 0.000 0.899 95 D CB -0.428 40.353 40.800 -0.032 0.000 0.902 95 D HN 0.790 nan 8.370 nan 0.000 0.530 96 G N -0.292 108.484 108.800 -0.039 0.000 2.284 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 96 G C 0.543 175.361 174.900 -0.137 0.000 1.009 96 G CA 0.265 45.314 45.100 -0.086 0.000 0.625 96 G HN 0.803 nan 8.290 nan 0.000 0.501 97 T N 0.421 114.872 114.554 -0.171 0.000 2.919 97 T HA 0.528 4.878 4.350 -0.000 0.000 0.302 97 T C 0.095 174.689 174.700 -0.176 0.000 1.031 97 T CA 0.789 62.683 62.100 -0.344 0.000 1.127 97 T CB 1.763 70.294 68.868 -0.563 0.000 0.952 97 T HN 0.377 nan 8.240 nan 0.000 0.540 98 T N 2.461 116.870 114.554 -0.242 0.000 2.771 98 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 98 T C -0.052 174.611 174.700 -0.062 0.000 0.982 98 T CA -0.576 61.441 62.100 -0.137 0.000 0.978 98 T CB 1.117 69.906 68.868 -0.132 0.000 0.930 98 T HN 1.022 nan 8.240 nan 0.000 0.447 99 A N 2.252 124.985 122.820 -0.145 0.000 2.355 99 A HA 1.033 5.353 4.320 -0.000 0.000 0.324 99 A C -0.343 177.015 177.584 -0.376 0.000 1.117 99 A CA -0.624 51.191 52.037 -0.370 0.000 0.785 99 A CB 1.319 19.798 19.000 -0.868 0.000 1.254 99 A HN 1.218 nan 8.150 nan 0.000 0.453 106 R N 0.748 121.158 120.500 -0.149 0.000 2.981 106 R HA 0.505 4.845 4.340 -0.000 0.000 0.228 106 R C -0.227 175.907 176.300 -0.276 0.000 1.421 106 R CA -0.977 54.984 56.100 -0.232 0.000 1.073 106 R CB 0.751 30.859 30.300 -0.319 0.000 1.568 106 R HN 0.658 nan 8.270 nan 0.000 0.514 107 T N -0.450 113.837 114.554 -0.445 0.000 2.918 107 T HA 0.100 4.450 4.350 -0.000 0.000 0.302 107 T C 1.647 176.040 174.700 -0.511 0.000 1.045 107 T CA 0.431 62.215 62.100 -0.527 0.000 1.114 107 T CB 0.731 69.043 68.868 -0.927 0.000 0.965 107 T HN 0.570 nan 8.240 nan 0.000 0.540 108 G N 3.524 112.162 108.800 -0.270 0.000 2.469 108 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 108 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 108 G C 1.461 176.309 174.900 -0.087 0.000 1.136 108 G CA 1.051 46.077 45.100 -0.123 0.000 0.759 108 G HN 0.970 nan 8.290 nan 0.000 0.562 109 W N 0.734 122.015 121.300 -0.031 0.000 2.678 109 W HA 0.343 5.003 4.660 -0.000 0.000 0.256 109 W C 0.462 176.955 176.519 -0.043 0.000 1.280 109 W CA -0.244 57.082 57.345 -0.032 0.000 1.345 109 W CB -0.296 29.151 29.460 -0.023 0.000 1.118 109 W HN 0.032 nan 8.180 nan 0.000 0.629 110 K N 1.975 122.116 120.400 -0.432 0.000 2.126 110 K HA 0.040 4.360 4.320 -0.000 0.000 0.257 110 K C 0.579 177.044 176.600 -0.224 0.000 1.007 110 K CA -0.571 55.506 56.287 -0.351 0.000 0.928 110 K CB 0.565 32.707 32.500 -0.596 0.000 1.013 110 K HN -0.208 nan 8.250 nan 0.000 0.473 111 N N 0.580 119.162 118.700 -0.196 0.000 2.482 111 N HA 0.100 4.840 4.740 -0.000 0.000 0.260 111 N C -1.256 174.063 175.510 -0.320 0.000 1.236 111 N CA 0.030 52.962 53.050 -0.197 0.000 0.938 111 N CB 1.014 39.404 38.487 -0.161 0.000 1.128 111 N HN 0.562 nan 8.380 nan 0.000 0.448 112 A N 2.494 125.163 122.820 -0.253 0.000 2.320 112 A HA 0.611 4.931 4.320 -0.000 0.000 0.334 112 A C -0.467 176.947 177.584 -0.284 0.000 1.147 112 A CA -0.670 51.200 52.037 -0.278 0.000 0.820 112 A CB 0.517 19.433 19.000 -0.140 0.000 1.218 112 A HN 0.645 nan 8.150 nan 0.000 0.482 113 F N 0.733 120.626 119.950 -0.094 0.000 2.368 113 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 113 F C 1.397 177.152 175.800 -0.076 0.000 1.198 113 F CA 0.029 57.978 58.000 -0.085 0.000 1.130 113 F CB 0.814 39.735 39.000 -0.132 0.000 1.300 113 F HN 0.691 nan 8.300 nan 0.000 0.537 114 A N 1.205 124.127 122.820 0.169 0.000 2.466 114 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 114 A C -0.542 177.049 177.584 0.012 0.000 1.074 114 A CA -0.065 51.998 52.037 0.043 0.000 0.774 114 A CB -0.241 18.756 19.000 -0.005 0.000 1.015 114 A HN 0.583 nan 8.150 nan 0.000 0.498 115 I N 1.660 122.220 120.570 -0.016 0.000 2.418 115 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 115 I C 1.080 177.173 176.117 -0.040 0.000 1.008 115 I CA 0.092 61.378 61.300 -0.023 0.000 1.104 115 I CB 1.225 39.214 38.000 -0.018 0.000 1.264 115 I HN 1.113 nan 8.210 nan 0.000 0.438 116 G N 5.521 114.299 108.800 -0.036 0.000 2.629 116 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.313 116 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.313 116 G C 0.629 175.468 174.900 -0.102 0.000 1.217 116 G CA 0.709 45.788 45.100 -0.034 0.000 0.994 116 G HN 0.623 nan 8.290 nan 0.000 0.549 117 D N 1.304 121.655 120.400 -0.081 0.000 2.263 117 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 117 D C 2.330 178.542 176.300 -0.146 0.000 0.971 117 D CA 1.358 55.290 54.000 -0.113 0.000 0.867 117 D CB -0.294 40.472 40.800 -0.056 0.000 0.929 117 D HN 0.732 nan 8.370 nan 0.000 0.492 118 E N 0.226 120.358 120.200 -0.114 0.000 2.160 118 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 118 E C 2.216 178.728 176.600 -0.147 0.000 0.991 118 E CA 0.444 56.783 56.400 -0.102 0.000 0.810 118 E CB -0.018 29.642 29.700 -0.065 0.000 0.742 118 E HN 0.365 nan 8.360 nan 0.000 0.466 119 I N 0.861 121.297 120.570 -0.223 0.000 2.127 119 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 119 I C 2.792 178.708 176.117 -0.334 0.000 1.075 119 I CA 1.422 62.546 61.300 -0.294 0.000 1.334 119 I CB -0.273 37.483 38.000 -0.407 0.000 1.040 119 I HN 0.147 nan 8.210 nan 0.000 0.405 120 Q N 0.922 120.452 119.800 -0.449 0.000 2.016 120 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 120 Q C 2.124 178.036 176.000 -0.148 0.000 0.978 120 Q CA 1.650 57.277 55.803 -0.293 0.000 0.833 120 Q CB 0.011 28.605 28.738 -0.242 0.000 0.895 120 Q HN 0.431 nan 8.270 nan 0.000 0.427 121 E N -0.638 119.487 120.200 -0.126 0.000 2.048 121 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 121 E C 1.867 178.428 176.600 -0.065 0.000 1.021 121 E CA 1.197 57.552 56.400 -0.075 0.000 0.825 121 E CB -0.411 29.251 29.700 -0.064 0.000 0.756 121 E HN 0.598 nan 8.360 nan 0.000 0.454 122 G N 0.733 109.486 108.800 -0.078 0.000 2.422 122 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 122 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 122 G C 1.552 176.418 174.900 -0.057 0.000 1.146 122 G CA 0.448 45.514 45.100 -0.058 0.000 0.769 122 G HN 0.088 nan 8.290 nan 0.000 0.547 123 L N -0.455 120.717 121.223 -0.085 0.000 2.072 123 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 123 L C 3.109 179.958 176.870 -0.035 0.000 1.079 123 L CA 0.898 55.694 54.840 -0.074 0.000 0.752 123 L CB -0.405 41.591 42.059 -0.105 0.000 0.906 123 L HN 0.265 nan 8.230 nan 0.000 0.436 124 Q N -0.454 119.325 119.800 -0.036 0.000 2.226 124 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 124 Q C 2.221 178.219 176.000 -0.003 0.000 0.975 124 Q CA 1.229 57.023 55.803 -0.015 0.000 0.866 124 Q CB -0.060 28.667 28.738 -0.020 0.000 0.915 124 Q HN 0.340 nan 8.270 nan 0.000 0.440 125 R N 0.419 120.915 120.500 -0.007 0.000 2.075 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 125 R C 2.191 178.506 176.300 0.025 0.000 1.126 125 R CA 0.844 56.948 56.100 0.005 0.000 0.963 125 R CB -0.189 30.110 30.300 -0.001 0.000 0.858 125 R HN 0.226 nan 8.270 nan 0.000 0.435 126 L N 0.979 122.220 121.223 0.029 0.000 1.994 126 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 126 L C 1.351 178.271 176.870 0.085 0.000 1.071 126 L CA 2.069 56.946 54.840 0.063 0.000 0.745 126 L CB -0.433 41.653 42.059 0.046 0.000 0.892 126 L HN 0.161 nan 8.230 nan 0.000 0.431 127 D N -0.743 119.697 120.400 0.067 0.000 2.133 127 D HA -0.272 4.368 4.640 -0.000 0.000 0.192 127 D C 2.148 178.482 176.300 0.056 0.000 1.001 127 D CA 1.581 55.625 54.000 0.074 0.000 0.844 127 D CB -0.133 40.693 40.800 0.043 0.000 0.944 127 D HN 0.407 nan 8.370 nan 0.000 0.447 128 Q N -0.109 119.713 119.800 0.036 0.000 2.079 128 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 128 Q C 2.085 178.107 176.000 0.036 0.000 0.974 128 Q CA 2.367 58.185 55.803 0.025 0.000 0.840 128 Q CB -0.527 28.220 28.738 0.015 0.000 0.898 128 Q HN 0.444 nan 8.270 nan 0.000 0.430 129 T N -1.773 112.811 114.554 0.050 0.000 2.857 129 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 129 T C 1.814 176.559 174.700 0.074 0.000 1.048 129 T CA 1.094 63.228 62.100 0.057 0.000 1.139 129 T CB -0.419 68.485 68.868 0.059 0.000 0.874 129 T HN 0.270 nan 8.240 nan 0.000 0.455 130 L N 0.750 122.034 121.223 0.101 0.000 2.275 130 L HA 0.104 4.444 4.340 -0.000 0.000 0.215 130 L C 3.171 180.103 176.870 0.102 0.000 1.119 130 L CA 0.929 55.845 54.840 0.126 0.000 0.790 130 L CB -0.581 41.595 42.059 0.194 0.000 0.919 130 L HN 0.419 nan 8.230 nan 0.000 0.443 131 A N -0.128 122.731 122.820 0.066 0.000 1.874 131 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 131 A C 2.126 179.729 177.584 0.032 0.000 1.189 131 A CA 1.042 53.096 52.037 0.028 0.000 0.615 131 A CB -0.285 18.706 19.000 -0.015 0.000 0.830 131 A HN 0.360 nan 8.150 nan 0.000 0.443 132 E N -0.201 120.019 120.200 0.032 0.000 2.268 132 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 132 E C 0.889 177.514 176.600 0.041 0.000 0.995 132 E CA 0.870 57.288 56.400 0.031 0.000 0.836 132 E CB 0.004 29.720 29.700 0.026 0.000 0.763 132 E HN 0.505 nan 8.360 nan 0.000 0.491 133 K N 0.541 120.974 120.400 0.055 0.000 2.455 133 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 133 K C -0.394 176.252 176.600 0.076 0.000 1.027 133 K CA -0.177 56.148 56.287 0.063 0.000 1.113 133 K CB 0.559 33.099 32.500 0.066 0.000 0.850 133 K HN -0.024 nan 8.250 nan 0.000 0.503 134 N N 2.716 121.462 118.700 0.076 0.000 2.705 134 N HA -0.203 4.537 4.740 -0.000 0.000 0.255 134 N C -0.828 174.741 175.510 0.099 0.000 1.008 134 N CA 0.785 53.888 53.050 0.089 0.000 0.742 134 N CB -1.428 37.104 38.487 0.076 0.000 0.906 134 N HN 0.369 nan 8.380 nan 0.000 0.541 135 N N -0.734 118.030 118.700 0.108 0.000 2.714 135 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 135 N C 0.034 175.594 175.510 0.083 0.000 1.117 135 N CA 1.223 54.317 53.050 0.073 0.000 0.719 135 N CB -1.390 37.130 38.487 0.055 0.000 1.081 135 N HN 0.723 nan 8.380 nan 0.000 0.557 136 L N -2.239 119.064 121.223 0.133 0.000 3.597 136 L HA -0.323 4.017 4.340 -0.000 0.000 0.440 136 L C 1.377 178.388 176.870 0.235 0.000 1.277 136 L CA 0.930 55.899 54.840 0.216 0.000 0.852 136 L CB -1.717 40.534 42.059 0.320 0.000 1.708 136 L HN 0.417 nan 8.230 nan 0.000 0.885 137 Q N 0.682 120.563 119.800 0.134 0.000 2.259 137 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 137 Q C 1.650 177.695 176.000 0.075 0.000 0.938 137 Q CA 1.081 56.933 55.803 0.082 0.000 0.872 137 Q CB 0.415 29.183 28.738 0.050 0.000 0.971 137 Q HN 0.606 nan 8.270 nan 0.000 0.494 138 G N 0.910 109.762 108.800 0.087 0.000 4.178 138 G HA2 0.408 4.368 3.960 -0.000 0.000 0.287 138 G HA3 0.408 4.368 3.960 -0.000 0.000 0.287 138 G C -0.638 174.325 174.900 0.105 0.000 1.293 138 G CA -0.224 44.920 45.100 0.073 0.000 1.393 138 G HN 0.077 nan 8.290 nan 0.000 0.623 139 L N 0.224 121.549 121.223 0.171 0.000 2.301 139 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 139 L C 1.017 178.051 176.870 0.274 0.000 1.016 139 L CA -1.177 53.785 54.840 0.202 0.000 0.821 139 L CB 2.065 44.263 42.059 0.231 0.000 1.346 139 L HN 0.221 nan 8.230 nan 0.000 0.429 140 T N -2.737 111.923 114.554 0.177 0.000 2.698 140 T HA 0.214 4.564 4.350 -0.000 0.000 0.295 140 T C 1.089 175.802 174.700 0.022 0.000 1.007 140 T CA -0.306 61.896 62.100 0.169 0.000 0.980 140 T CB 0.956 69.880 68.868 0.093 0.000 1.036 140 T HN 0.543 nan 8.240 nan 0.000 0.526 141 R N 0.313 120.803 120.500 -0.017 0.000 2.062 141 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 141 R C 2.676 178.948 176.300 -0.046 0.000 1.136 141 R CA 1.735 57.714 56.100 -0.200 0.000 0.948 141 R CB -0.401 29.893 30.300 -0.010 0.000 0.845 141 R HN 0.785 nan 8.270 nan 0.000 0.430 142 E N 0.517 120.720 120.200 0.004 0.000 2.049 142 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 142 E C 1.959 178.560 176.600 0.001 0.000 1.007 142 E CA 1.612 58.017 56.400 0.008 0.000 0.809 142 E CB -0.087 29.621 29.700 0.013 0.000 0.749 142 E HN 0.442 nan 8.360 nan 0.000 0.450 143 E N 0.043 120.254 120.200 0.019 0.000 2.077 143 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 143 E C 1.867 178.484 176.600 0.029 0.000 0.989 143 E CA 0.995 57.411 56.400 0.027 0.000 0.800 143 E CB -0.201 29.533 29.700 0.057 0.000 0.746 143 E HN 0.192 nan 8.360 nan 0.000 0.452 144 F N 2.202 122.085 119.950 -0.110 0.000 2.113 144 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 144 F C 1.832 177.604 175.800 -0.047 0.000 1.103 144 F CA 1.319 59.260 58.000 -0.100 0.000 1.248 144 F CB -0.148 38.682 39.000 -0.283 0.000 0.999 144 F HN -0.090 nan 8.300 nan 0.000 0.475 145 N N 0.041 118.704 118.700 -0.062 0.000 2.069 145 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 145 N C 2.202 177.549 175.510 -0.272 0.000 1.031 145 N CA 1.527 54.497 53.050 -0.134 0.000 0.852 145 N CB -0.949 37.558 38.487 0.033 0.000 1.018 145 N HN 0.341 nan 8.380 nan 0.000 0.423 146 S N 0.607 116.205 115.700 -0.170 0.000 2.356 146 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 146 S C 1.604 176.101 174.600 -0.172 0.000 1.032 146 S CA 0.985 59.091 58.200 -0.155 0.000 1.005 146 S CB -0.041 63.109 63.200 -0.084 0.000 0.867 146 S HN 0.238 nan 8.310 nan 0.000 0.449 147 E N 0.818 120.919 120.200 -0.164 0.000 2.150 147 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 147 E C 2.275 178.776 176.600 -0.165 0.000 0.985 147 E CA 0.985 57.306 56.400 -0.132 0.000 0.814 147 E CB -0.432 29.215 29.700 -0.089 0.000 0.752 147 E HN 0.581 nan 8.360 nan 0.000 0.466 148 A N 1.170 123.788 122.820 -0.337 0.000 1.897 148 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 148 A C 2.275 179.724 177.584 -0.225 0.000 1.181 148 A CA 0.711 52.607 52.037 -0.235 0.000 0.620 148 A CB -0.510 18.204 19.000 -0.478 0.000 0.821 148 A HN 0.129 nan 8.150 nan 0.000 0.443 149 I N -0.484 119.780 120.570 -0.510 0.000 2.179 149 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 149 I C 2.549 178.554 176.117 -0.186 0.000 1.088 149 I CA 1.544 62.497 61.300 -0.578 0.000 1.357 149 I CB -0.417 37.207 38.000 -0.626 0.000 1.051 149 I HN 0.447 nan 8.210 nan 0.000 0.409 150 E N 0.675 120.805 120.200 -0.117 0.000 2.070 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 150 E C 2.321 178.952 176.600 0.051 0.000 1.004 150 E CA 1.408 57.794 56.400 -0.024 0.000 0.805 150 E CB -0.115 29.574 29.700 -0.019 0.000 0.744 150 E HN 0.474 nan 8.360 nan 0.000 0.451 151 L N -0.329 120.962 121.223 0.114 0.000 2.109 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 151 L C 2.306 179.355 176.870 0.298 0.000 1.086 151 L CA 0.561 55.546 54.840 0.242 0.000 0.760 151 L CB -0.260 42.034 42.059 0.392 0.000 0.910 151 L HN 0.137 nan 8.230 nan 0.000 0.437 152 F N 1.104 121.054 119.950 -0.000 0.000 2.075 152 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 152 F C 2.428 178.202 175.800 -0.043 0.000 1.113 152 F CA 1.624 59.487 58.000 -0.227 0.000 1.218 152 F CB -0.152 38.552 39.000 -0.494 0.000 0.984 152 F HN 0.103 nan 8.300 nan 0.000 0.472 153 N N -0.045 118.790 118.700 0.225 0.000 2.104 153 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 153 N C 2.140 177.688 175.510 0.063 0.000 1.024 153 N CA 1.492 54.633 53.050 0.151 0.000 0.853 153 N CB -0.958 37.598 38.487 0.114 0.000 1.008 153 N HN 0.321 nan 8.380 nan 0.000 0.424 154 S N 0.531 116.265 115.700 0.056 0.000 2.370 154 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 154 S C 1.803 176.408 174.600 0.009 0.000 1.033 154 S CA 0.693 58.916 58.200 0.038 0.000 1.011 154 S CB -0.274 62.954 63.200 0.047 0.000 0.852 154 S HN 0.212 nan 8.310 nan 0.000 0.457 155 L N 2.207 123.419 121.223 -0.017 0.000 2.217 155 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 155 L C 1.899 178.692 176.870 -0.127 0.000 1.107 155 L CA 1.517 56.309 54.840 -0.080 0.000 0.783 155 L CB -0.992 41.023 42.059 -0.073 0.000 0.919 155 L HN 0.249 nan 8.230 nan 0.000 0.442 156 N N -0.225 118.386 118.700 -0.147 0.000 2.188 156 N HA -0.218 4.521 4.740 -0.000 0.000 0.184 156 N C 1.782 177.365 175.510 0.122 0.000 1.018 156 N CA 1.390 54.391 53.050 -0.082 0.000 0.858 156 N CB 0.003 38.466 38.487 -0.040 0.000 0.989 156 N HN 0.650 nan 8.380 nan 0.000 0.426 157 Q N -0.311 119.578 119.800 0.148 0.000 2.398 157 Q HA 0.153 4.493 4.340 -0.000 0.000 0.204 157 Q C 1.602 177.740 176.000 0.231 0.000 0.932 157 Q CA 0.844 56.825 55.803 0.296 0.000 0.916 157 Q CB -0.265 28.573 28.738 0.166 0.000 1.024 157 Q HN 0.330 nan 8.270 nan 0.000 0.504 158 L N -0.331 120.926 121.223 0.057 0.000 2.109 158 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 158 L C 0.655 177.480 176.870 -0.075 0.000 1.086 158 L CA 0.783 55.609 54.840 -0.023 0.000 0.760 158 L CB -0.569 41.440 42.059 -0.084 0.000 0.910 158 L HN 0.572 nan 8.230 nan 0.000 0.437 159 H N -0.150 118.754 119.070 -0.277 0.000 2.592 159 H HA -0.097 4.459 4.556 -0.000 0.000 0.323 159 H C -1.712 173.415 175.328 -0.336 0.000 1.117 159 H CA 0.200 55.995 56.048 -0.420 0.000 1.120 159 H CB -0.386 28.823 29.762 -0.922 0.000 1.561 159 H HN 0.215 nan 8.280 nan 0.000 0.409 160 P HA -0.098 nan 4.420 nan 0.000 0.218 160 P C 0.431 177.363 177.300 -0.613 0.000 1.149 160 P CA 1.098 63.914 63.100 -0.473 0.000 0.817 160 P CB 0.037 31.336 31.700 -0.669 0.000 0.785 161 F N -1.110 118.660 119.950 -0.300 0.000 2.432 161 F HA 0.457 4.984 4.527 0.000 0.000 0.329 161 F C 2.036 177.637 175.800 -0.332 0.000 1.076 161 F CA -1.073 56.721 58.000 -0.343 0.000 1.018 161 F CB 0.615 39.337 39.000 -0.465 0.000 1.201 161 F HN -0.377 nan 8.300 nan 0.000 0.489 162 R N 0.985 121.306 120.500 -0.298 0.000 2.117 162 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 162 R C -0.130 176.011 176.300 -0.266 0.000 1.143 162 R CA 1.813 57.583 56.100 -0.549 0.000 0.968 162 R CB -0.193 29.260 30.300 -1.412 0.000 0.863 162 R HN 0.721 nan 8.270 nan 0.000 0.444 163 E N -3.595 116.559 120.200 -0.076 0.000 2.423 163 E HA 0.459 4.809 4.350 -0.000 0.000 0.280 163 E C -0.558 176.038 176.600 -0.008 0.000 1.030 163 E CA 0.031 56.424 56.400 -0.012 0.000 0.812 163 E CB 1.386 31.086 29.700 0.001 0.000 1.313 163 E HN 0.181 nan 8.360 nan 0.000 0.456 164 G N 2.410 111.195 108.800 -0.025 0.000 2.132 164 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.228 164 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.228 164 G C 0.498 175.459 174.900 0.102 0.000 1.000 164 G CA 0.374 45.484 45.100 0.015 0.000 0.693 164 G HN 0.432 nan 8.290 nan 0.000 0.515 165 N N 0.630 119.335 118.700 0.007 0.000 2.135 165 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 165 N C 2.503 178.014 175.510 0.001 0.000 1.027 165 N CA 1.643 54.682 53.050 -0.018 0.000 0.849 165 N CB -0.618 37.710 38.487 -0.264 0.000 1.002 165 N HN 0.551 nan 8.380 nan 0.000 0.425 166 G N 2.066 110.871 108.800 0.009 0.000 2.586 166 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 166 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 166 G C 1.726 176.650 174.900 0.039 0.000 1.216 166 G CA 0.960 46.078 45.100 0.031 0.000 0.786 166 G HN 0.316 nan 8.290 nan 0.000 0.583 167 R N -0.075 120.462 120.500 0.062 0.000 2.070 167 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 167 R C 3.068 179.391 176.300 0.039 0.000 1.137 167 R CA 1.981 58.105 56.100 0.040 0.000 0.945 167 R CB -0.993 29.317 30.300 0.015 0.000 0.845 167 R HN 0.542 nan 8.270 nan 0.000 0.430 168 T N -1.304 113.280 114.554 0.049 0.000 2.833 168 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 168 T C 1.983 176.749 174.700 0.110 0.000 1.054 168 T CA 1.371 63.494 62.100 0.039 0.000 1.135 168 T CB -0.092 68.766 68.868 -0.016 0.000 0.869 168 T HN 0.283 nan 8.240 nan 0.000 0.466 169 Q N 0.287 120.144 119.800 0.095 0.000 2.079 169 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 169 Q C 2.641 178.799 176.000 0.263 0.000 0.974 169 Q CA 1.020 56.913 55.803 0.150 0.000 0.840 169 Q CB -0.003 28.719 28.738 -0.027 0.000 0.898 169 Q HN 0.564 nan 8.270 nan 0.000 0.430 170 R N -0.016 120.515 120.500 0.053 0.000 2.096 170 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 170 R C 2.334 178.707 176.300 0.121 0.000 1.127 170 R CA 1.085 57.072 56.100 -0.188 0.000 0.968 170 R CB -0.272 29.886 30.300 -0.238 0.000 0.861 170 R HN 0.298 nan 8.270 nan 0.000 0.440 171 L N -0.058 121.277 121.223 0.186 0.000 2.109 171 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 171 L C 2.080 179.159 176.870 0.349 0.000 1.086 171 L CA 1.246 56.226 54.840 0.234 0.000 0.760 171 L CB -0.229 41.911 42.059 0.136 0.000 0.910 171 L HN 0.171 nan 8.230 nan 0.000 0.437 172 F N 0.173 120.251 119.950 0.212 0.000 2.091 172 F HA -0.323 4.204 4.527 -0.000 0.000 0.299 172 F C 1.951 177.941 175.800 0.316 0.000 1.103 172 F CA 1.970 60.131 58.000 0.268 0.000 1.228 172 F CB -0.290 38.784 39.000 0.122 0.000 0.984 172 F HN -0.018 nan 8.300 nan 0.000 0.477 173 F N 0.294 120.594 119.950 0.583 0.000 2.335 173 F HA -0.000 4.527 4.527 -0.000 0.000 0.296 173 F C 2.445 178.565 175.800 0.534 0.000 1.091 173 F CA 1.227 59.578 58.000 0.584 0.000 1.399 173 F CB -0.655 38.785 39.000 0.732 0.000 1.067 173 F HN 0.025 nan 8.300 nan 0.000 0.520 174 E N 0.354 120.957 120.200 0.673 0.000 2.077 174 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 174 E C 1.752 178.538 176.600 0.310 0.000 0.989 174 E CA 1.439 58.127 56.400 0.480 0.000 0.800 174 E CB -0.006 29.953 29.700 0.432 0.000 0.746 174 E HN 0.251 nan 8.360 nan 0.000 0.452 175 N N 0.501 119.392 118.700 0.319 0.000 2.270 175 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 175 N C 1.759 177.395 175.510 0.210 0.000 1.016 175 N CA 0.483 53.714 53.050 0.302 0.000 0.870 175 N CB -0.289 38.442 38.487 0.407 0.000 0.979 175 N HN 0.164 nan 8.380 nan 0.000 0.431 176 L N 1.195 122.421 121.223 0.005 0.000 2.017 176 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 176 L C 2.083 178.860 176.870 -0.155 0.000 1.073 176 L CA 1.568 56.035 54.840 -0.622 0.000 0.745 176 L CB -0.911 40.812 42.059 -0.560 0.000 0.894 176 L HN 0.131 nan 8.230 nan 0.000 0.432 177 A N -0.708 122.204 122.820 0.154 0.000 1.892 177 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 177 A C 2.482 179.969 177.584 -0.163 0.000 1.188 177 A CA 2.270 54.286 52.037 -0.036 0.000 0.631 177 A CB -0.717 18.386 19.000 0.173 0.000 0.822 177 A HN 0.480 nan 8.150 nan 0.000 0.447 178 K N -0.622 119.754 120.400 -0.039 0.000 2.057 178 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 178 K C 2.153 178.704 176.600 -0.081 0.000 1.049 178 K CA 1.145 57.404 56.287 -0.046 0.000 0.931 178 K CB -0.292 32.221 32.500 0.022 0.000 0.714 178 K HN 0.408 nan 8.250 nan 0.000 0.440 179 A N 0.659 123.438 122.820 -0.069 0.000 2.015 179 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 179 A C 2.031 179.539 177.584 -0.127 0.000 1.163 179 A CA 1.613 53.611 52.037 -0.065 0.000 0.646 179 A CB -0.361 18.641 19.000 0.002 0.000 0.806 179 A HN 0.408 nan 8.150 nan 0.000 0.448 180 A N -1.769 120.929 122.820 -0.203 0.000 2.251 180 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 180 A C 1.638 179.041 177.584 -0.303 0.000 1.187 180 A CA 1.082 52.996 52.037 -0.205 0.000 0.823 180 A CB -0.844 17.987 19.000 -0.282 0.000 0.846 180 A HN 1.835 nan 8.150 nan 0.000 0.486 181 G N -1.113 107.480 108.800 -0.345 0.000 2.132 181 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 181 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 181 G C -0.005 174.463 174.900 -0.719 0.000 1.000 181 G CA 0.359 45.177 45.100 -0.470 0.000 0.693 181 G HN 0.703 nan 8.290 nan 0.000 0.515 182 H N -0.938 117.955 119.070 -0.294 0.000 2.960 182 H HA 0.595 5.151 4.556 -0.000 0.000 0.303 182 H C -0.281 174.936 175.328 -0.185 0.000 1.412 182 H CA -0.534 55.352 56.048 -0.269 0.000 1.227 182 H CB 1.081 30.570 29.762 -0.455 0.000 1.912 182 H HN 0.299 nan 8.280 nan 0.000 0.583 183 Q N 0.749 120.572 119.800 0.039 0.000 2.377 183 Q HA 0.539 4.879 4.340 -0.000 0.000 0.271 183 Q C -0.879 175.132 176.000 0.019 0.000 1.077 183 Q CA -0.691 55.120 55.803 0.014 0.000 0.820 183 Q CB 2.635 31.371 28.738 -0.003 0.000 1.347 183 Q HN 0.319 nan 8.270 nan 0.000 0.444 184 L N 3.019 124.233 121.223 -0.015 0.000 2.489 184 L HA 0.329 4.669 4.340 -0.000 0.000 0.257 184 L C -1.047 175.656 176.870 -0.278 0.000 1.215 184 L CA -0.506 54.202 54.840 -0.220 0.000 0.915 184 L CB 1.097 43.071 42.059 -0.142 0.000 1.146 184 L HN 0.530 nan 8.230 nan 0.000 0.494 185 N N 1.510 120.063 118.700 -0.245 0.000 2.549 185 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 185 N C 0.712 176.098 175.510 -0.208 0.000 1.182 185 N CA -0.061 52.906 53.050 -0.138 0.000 1.019 185 N CB 0.195 38.636 38.487 -0.076 0.000 1.380 185 N HN 0.334 nan 8.380 nan 0.000 0.505 186 F N 0.270 120.207 119.950 -0.022 0.000 2.365 186 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 186 F C 2.449 178.249 175.800 -0.001 0.000 1.090 186 F CA 0.442 58.424 58.000 -0.029 0.000 1.408 186 F CB -0.328 38.682 39.000 0.017 0.000 1.060 186 F HN 0.398 nan 8.300 nan 0.000 0.534 187 S N 0.716 116.514 115.700 0.163 0.000 2.392 187 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 187 S C 1.588 176.226 174.600 0.063 0.000 1.041 187 S CA 1.356 59.615 58.200 0.098 0.000 1.026 187 S CB -1.127 62.113 63.200 0.067 0.000 0.845 187 S HN 0.492 nan 8.310 nan 0.000 0.465 188 L N 1.266 122.509 121.223 0.032 0.000 2.672 188 L HA 0.349 4.689 4.340 -0.000 0.000 0.236 188 L C -0.308 176.573 176.870 0.017 0.000 1.186 188 L CA -0.173 54.677 54.840 0.017 0.000 0.977 188 L CB -0.454 41.599 42.059 -0.011 0.000 1.203 188 L HN 0.264 nan 8.230 nan 0.000 0.448 189 I N 0.297 120.896 120.570 0.049 0.000 2.465 189 I HA 0.216 4.385 4.170 -0.000 0.000 0.291 189 I C 0.703 176.868 176.117 0.080 0.000 1.014 189 I CA -0.264 61.071 61.300 0.057 0.000 1.093 189 I CB 1.911 39.963 38.000 0.087 0.000 1.267 189 I HN 0.049 nan 8.210 nan 0.000 0.431 190 T N 2.263 116.858 114.554 0.069 0.000 2.868 190 T HA 0.266 4.616 4.350 -0.000 0.000 0.292 190 T C 1.109 175.859 174.700 0.084 0.000 1.028 190 T CA -0.507 61.638 62.100 0.075 0.000 1.059 190 T CB 1.326 70.240 68.868 0.076 0.000 0.991 190 T HN 0.545 nan 8.240 nan 0.000 0.531 191 K N 0.253 120.703 120.400 0.083 0.000 2.152 191 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 191 K C 2.202 178.855 176.600 0.090 0.000 1.048 191 K CA 1.515 57.855 56.287 0.089 0.000 0.933 191 K CB -0.117 32.432 32.500 0.082 0.000 0.721 191 K HN 0.726 nan 8.250 nan 0.000 0.447 192 E N 1.360 121.609 120.200 0.081 0.000 2.028 192 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 192 E C 0.902 177.546 176.600 0.074 0.000 0.988 192 E CA 1.026 57.472 56.400 0.077 0.000 0.799 192 E CB 0.041 29.785 29.700 0.073 0.000 0.755 192 E HN 0.103 nan 8.360 nan 0.000 0.447 197 A N 0.396 123.272 122.820 0.093 0.000 1.933 197 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 197 A C 2.211 179.871 177.584 0.128 0.000 1.175 197 A CA 2.660 54.759 52.037 0.103 0.000 0.628 197 A CB -0.463 18.600 19.000 0.105 0.000 0.814 197 A HN 0.536 nan 8.150 nan 0.000 0.444 198 S N -0.453 115.340 115.700 0.155 0.000 2.355 198 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 198 S C 1.901 176.574 174.600 0.122 0.000 1.031 198 S CA 1.393 59.698 58.200 0.174 0.000 0.993 198 S CB -0.465 62.857 63.200 0.204 0.000 0.859 198 S HN 0.338 nan 8.310 nan 0.000 0.453 199 V N 2.252 122.226 119.914 0.101 0.000 2.407 199 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 199 V C 2.640 178.771 176.094 0.061 0.000 1.055 199 V CA 1.615 63.958 62.300 0.071 0.000 1.049 199 V CB -1.270 30.596 31.823 0.071 0.000 0.662 199 V HN 0.528 nan 8.190 nan 0.000 0.455 200 A N 0.002 122.863 122.820 0.069 0.000 1.908 200 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 200 A C 2.384 179.999 177.584 0.052 0.000 1.181 200 A CA 2.339 54.411 52.037 0.059 0.000 0.627 200 A CB -0.712 18.327 19.000 0.065 0.000 0.818 200 A HN 0.368 nan 8.150 nan 0.000 0.445 201 V N -0.356 119.595 119.914 0.062 0.000 2.358 201 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 201 V C 3.006 179.122 176.094 0.037 0.000 1.047 201 V CA 1.853 64.185 62.300 0.053 0.000 1.035 201 V CB -1.277 30.592 31.823 0.076 0.000 0.658 201 V HN 0.609 nan 8.190 nan 0.000 0.452 202 A N -0.690 122.150 122.820 0.033 0.000 1.969 202 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 202 A C 2.297 179.873 177.584 -0.013 0.000 1.169 202 A CA 1.977 54.012 52.037 -0.004 0.000 0.635 202 A CB -0.254 18.725 19.000 -0.035 0.000 0.810 202 A HN 0.644 nan 8.150 nan 0.000 0.445 203 E N -0.961 119.243 120.200 0.008 0.000 2.110 203 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 203 E C 1.395 178.006 176.600 0.018 0.000 0.950 203 E CA 0.479 56.887 56.400 0.014 0.000 0.840 203 E CB 0.044 29.763 29.700 0.032 0.000 0.809 203 E HN 0.494 nan 8.360 nan 0.000 0.465 204 N N -0.092 118.621 118.700 0.023 0.000 2.333 204 N HA 0.015 4.755 4.740 -0.000 0.000 0.178 204 N C 1.093 176.612 175.510 0.016 0.000 1.018 204 N CA 1.234 54.296 53.050 0.021 0.000 0.882 204 N CB 0.587 39.088 38.487 0.025 0.000 0.984 204 N HN 0.357 nan 8.380 nan 0.000 0.434 205 G N 1.164 109.975 108.800 0.017 0.000 2.136 205 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 205 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 205 G C -0.479 174.431 174.900 0.016 0.000 0.989 205 G CA 0.206 45.315 45.100 0.015 0.000 0.682 205 G HN 0.418 nan 8.290 nan 0.000 0.522 206 D N 0.197 120.611 120.400 0.023 0.000 2.339 206 D HA 0.441 5.081 4.640 -0.000 0.000 0.241 206 D C 1.676 177.993 176.300 0.029 0.000 1.183 206 D CA -0.529 53.486 54.000 0.025 0.000 0.859 206 D CB 0.381 41.199 40.800 0.031 0.000 1.067 206 D HN 0.131 nan 8.370 nan 0.000 0.484 207 L N 2.922 124.156 121.223 0.017 0.000 2.418 207 L HA 0.042 4.382 4.340 -0.000 0.000 0.218 207 L C 1.970 178.855 176.870 0.025 0.000 1.125 207 L CA 0.311 55.157 54.840 0.011 0.000 0.835 207 L CB -0.049 42.001 42.059 -0.016 0.000 0.953 207 L HN 0.485 nan 8.230 nan 0.000 0.454 208 E N 0.273 120.495 120.200 0.036 0.000 2.085 208 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 208 E C -1.356 175.309 176.600 0.109 0.000 0.994 208 E CA 0.572 57.006 56.400 0.056 0.000 0.801 208 E CB -0.980 28.749 29.700 0.049 0.000 0.743 208 E HN 0.418 nan 8.360 nan 0.000 0.453 212 H N 1.960 121.062 119.070 0.055 0.000 2.319 212 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 212 H C 1.863 177.225 175.328 0.057 0.000 1.092 212 H CA 2.025 58.106 56.048 0.056 0.000 1.302 212 H CB -0.184 29.611 29.762 0.055 0.000 1.373 212 H HN 0.262 nan 8.280 nan 0.000 0.497 213 L N -0.759 120.571 121.223 0.178 0.000 1.989 213 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 213 L C 2.374 179.257 176.870 0.021 0.000 1.071 213 L CA 1.639 56.500 54.840 0.036 0.000 0.749 213 L CB -0.577 41.505 42.059 0.038 0.000 0.890 213 L HN 0.150 nan 8.230 nan 0.000 0.431 214 F N 0.283 120.181 119.950 -0.087 0.000 2.216 214 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 214 F C 2.556 178.319 175.800 -0.063 0.000 1.085 214 F CA 1.486 59.412 58.000 -0.123 0.000 1.326 214 F CB -0.124 38.807 39.000 -0.115 0.000 1.027 214 F HN 0.274 nan 8.300 nan 0.000 0.497 215 E N 0.824 121.127 120.200 0.172 0.000 2.047 215 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 215 E C 1.619 178.261 176.600 0.069 0.000 0.987 215 E CA 1.962 58.430 56.400 0.113 0.000 0.799 215 E CB -0.409 29.353 29.700 0.104 0.000 0.752 215 E HN 0.217 nan 8.360 nan 0.000 0.449 216 D N -0.224 120.225 120.400 0.082 0.000 2.182 216 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 216 D C 1.445 177.719 176.300 -0.044 0.000 0.986 216 D CA 0.859 54.878 54.000 0.032 0.000 0.847 216 D CB -0.046 40.770 40.800 0.025 0.000 0.942 216 D HN 0.272 nan 8.370 nan 0.000 0.467 217 I N 0.017 120.517 120.570 -0.117 0.000 3.419 217 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 217 I C 1.921 177.940 176.117 -0.163 0.000 1.268 217 I CA 0.686 61.856 61.300 -0.217 0.000 1.414 217 I CB -0.629 37.087 38.000 -0.473 0.000 1.074 217 I HN -0.022 nan 8.210 nan 0.000 0.457 218 S N -0.527 115.130 115.700 -0.072 0.000 2.613 218 S HA 0.119 4.589 4.470 -0.000 0.000 0.235 218 S C 0.946 175.558 174.600 0.021 0.000 1.073 218 S CA -0.246 57.951 58.200 -0.006 0.000 0.899 218 S CB -0.159 63.080 63.200 0.065 0.000 0.818 218 S HN 0.308 nan 8.310 nan 0.000 0.484 219 N N 3.913 122.628 118.700 0.024 0.000 2.416 219 N HA 0.308 5.048 4.740 -0.000 0.000 0.265 219 N C -2.103 173.418 175.510 0.019 0.000 1.195 219 N CA -1.990 51.078 53.050 0.031 0.000 0.943 219 N CB 1.178 39.688 38.487 0.037 0.000 1.115 219 N HN 0.029 nan 8.380 nan 0.000 0.481 220 P HA -0.133 nan 4.420 nan 0.000 0.217 220 P C 0.763 178.069 177.300 0.009 0.000 1.148 220 P CA 1.030 64.136 63.100 0.010 0.000 0.828 220 P CB 0.380 32.087 31.700 0.011 0.000 0.783 221 E N -0.271 119.939 120.200 0.018 0.000 2.274 221 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 221 E C 1.575 178.183 176.600 0.014 0.000 0.996 221 E CA 1.214 57.626 56.400 0.019 0.000 0.840 221 E CB -0.318 29.403 29.700 0.035 0.000 0.772 221 E HN 0.171 nan 8.360 nan 0.000 0.491 222 K N -0.637 119.772 120.400 0.015 0.000 2.308 222 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 222 K C 1.962 178.557 176.600 -0.009 0.000 1.049 222 K CA 0.262 56.553 56.287 0.007 0.000 0.991 222 K CB 0.257 32.770 32.500 0.022 0.000 0.836 222 K HN 0.132 nan 8.250 nan 0.000 0.500 223 I N 2.324 122.888 120.570 -0.011 0.000 2.127 223 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 223 I C 2.547 178.657 176.117 -0.011 0.000 1.075 223 I CA 1.528 62.817 61.300 -0.018 0.000 1.334 223 I CB -0.359 37.629 38.000 -0.019 0.000 1.040 223 I HN 0.201 nan 8.210 nan 0.000 0.405 224 R N 1.444 121.938 120.500 -0.010 0.000 2.120 224 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 224 R C 2.097 178.392 176.300 -0.007 0.000 1.123 224 R CA 1.302 57.396 56.100 -0.010 0.000 0.975 224 R CB -0.767 29.526 30.300 -0.011 0.000 0.866 224 R HN 0.352 nan 8.270 nan 0.000 0.446 225 L N 0.809 122.024 121.223 -0.014 0.000 2.056 225 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 225 L C 2.596 179.466 176.870 0.000 0.000 1.078 225 L CA 1.088 55.913 54.840 -0.025 0.000 0.749 225 L CB -0.376 41.647 42.059 -0.060 0.000 0.901 225 L HN 0.173 nan 8.230 nan 0.000 0.433 226 L N -0.472 120.751 121.223 -0.001 0.000 2.027 226 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 226 L C 2.713 179.630 176.870 0.078 0.000 1.074 226 L CA 1.239 56.100 54.840 0.035 0.000 0.745 226 L CB -0.369 41.691 42.059 0.002 0.000 0.898 226 L HN 0.192 nan 8.230 nan 0.000 0.433 227 K N -0.120 120.302 120.400 0.038 0.000 2.059 227 K HA -0.309 4.011 4.320 -0.000 0.000 0.212 227 K C 2.014 178.647 176.600 0.055 0.000 1.050 227 K CA 2.110 58.417 56.287 0.034 0.000 0.927 227 K CB -0.201 32.303 32.500 0.007 0.000 0.714 227 K HN 0.328 nan 8.250 nan 0.000 0.447 228 E N 0.052 120.284 120.200 0.053 0.000 2.077 228 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 228 E C 0.762 177.432 176.600 0.117 0.000 0.989 228 E CA 0.507 56.946 56.400 0.065 0.000 0.800 228 E CB -0.040 29.686 29.700 0.044 0.000 0.746 228 E HN 0.100 nan 8.360 nan 0.000 0.452 235 N N 0.202 118.830 118.700 -0.120 0.000 2.741 235 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 235 N C 0.600 176.053 175.510 -0.095 0.000 1.112 235 N CA 1.732 54.726 53.050 -0.094 0.000 0.750 235 N CB -1.069 37.368 38.487 -0.083 0.000 1.119 235 N HN 0.782 nan 8.380 nan 0.000 0.561 236 T N -4.668 109.819 114.554 -0.111 0.000 3.067 236 T HA 0.299 4.649 4.350 -0.000 0.000 0.261 236 T C 1.699 176.358 174.700 -0.068 0.000 1.110 236 T CA 0.940 62.980 62.100 -0.100 0.000 1.113 236 T CB 0.204 68.997 68.868 -0.126 0.000 0.917 236 T HN 0.905 nan 8.240 nan 0.000 0.499 237 G N 1.191 109.955 108.800 -0.061 0.000 2.157 237 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 237 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 237 G C 0.095 174.974 174.900 -0.035 0.000 0.979 237 G CA 0.164 45.240 45.100 -0.041 0.000 0.650 237 G HN 0.811 nan 8.290 nan 0.000 0.529 238 R N -0.343 120.130 120.500 -0.045 0.000 2.797 238 R HA 0.630 4.970 4.340 -0.000 0.000 0.251 238 R C -1.006 175.275 176.300 -0.030 0.000 1.107 238 R CA -0.858 55.223 56.100 -0.032 0.000 1.084 238 R CB 0.726 31.003 30.300 -0.038 0.000 1.205 238 R HN 0.088 nan 8.270 nan 0.000 0.515 239 N N 0.770 119.464 118.700 -0.010 0.000 2.461 239 N HA 0.178 4.918 4.740 -0.000 0.000 0.284 239 N C -0.187 175.334 175.510 0.018 0.000 1.049 239 N CA -0.247 52.801 53.050 -0.003 0.000 0.889 239 N CB 2.173 40.666 38.487 0.009 0.000 1.365 239 N HN 0.322 nan 8.380 nan 0.000 0.499 240 V N 2.775 122.694 119.914 0.009 0.000 3.623 240 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 240 V C 1.993 178.132 176.094 0.075 0.000 1.248 240 V CA 0.414 62.744 62.300 0.050 0.000 1.156 240 V CB -0.593 31.237 31.823 0.011 0.000 0.870 240 V HN 0.683 nan 8.190 nan 0.000 0.453 241 N N 1.445 120.177 118.700 0.053 0.000 2.364 241 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 241 N C 1.061 176.613 175.510 0.070 0.000 1.022 241 N CA 1.565 54.651 53.050 0.059 0.000 0.883 241 N CB 0.159 38.674 38.487 0.046 0.000 0.965 241 N HN 0.645 nan 8.380 nan 0.000 0.438 242 D N -0.427 120.016 120.400 0.072 0.000 2.347 242 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 242 D C 0.184 176.536 176.300 0.087 0.000 0.976 242 D CA 0.610 54.654 54.000 0.074 0.000 0.884 242 D CB 0.147 40.987 40.800 0.066 0.000 0.915 242 D HN 0.028 nan 8.370 nan 0.000 0.526 243 R N 0.850 121.418 120.500 0.113 0.000 2.387 243 R HA 0.395 4.735 4.340 -0.000 0.000 0.314 243 R C -2.626 173.761 176.300 0.144 0.000 0.958 243 R CA -2.045 54.143 56.100 0.146 0.000 0.846 243 R CB 1.662 32.112 30.300 0.249 0.000 1.147 243 R HN -0.042 nan 8.270 nan 0.000 0.447 244 P HA 0.099 nan 4.420 nan 0.000 0.282 244 P C -0.662 176.683 177.300 0.075 0.000 1.262 244 P CA -0.129 63.013 63.100 0.070 0.000 0.773 244 P CB 1.136 32.859 31.700 0.038 0.000 0.879 248 A N 3.271 126.084 122.820 -0.012 0.000 2.520 248 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 248 A C 0.299 177.999 177.584 0.194 0.000 1.072 248 A CA 0.288 52.360 52.037 0.058 0.000 0.761 248 A CB 0.002 19.144 19.000 0.237 0.000 1.004 248 A HN 0.775 nan 8.150 nan 0.000 0.499 249 K N 1.935 122.490 120.400 0.257 0.000 2.401 249 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 249 K C -0.088 176.544 176.600 0.052 0.000 1.018 249 K CA 0.034 56.338 56.287 0.029 0.000 0.981 249 K CB 0.378 32.837 32.500 -0.069 0.000 0.933 249 K HN 0.759 nan 8.250 nan 0.000 0.477 250 E N 0.277 120.464 120.200 -0.022 0.000 2.413 250 E HA 0.042 4.391 4.350 -0.000 0.000 0.263 250 E C 1.084 177.643 176.600 -0.069 0.000 1.015 250 E CA 1.372 57.743 56.400 -0.048 0.000 0.916 250 E CB 0.563 30.231 29.700 -0.053 0.000 0.947 250 E HN 0.772 nan 8.360 nan 0.000 0.440 251 G N 2.419 111.160 108.800 -0.098 0.000 2.417 251 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 251 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 251 G C 0.201 175.022 174.900 -0.132 0.000 1.103 251 G CA 0.152 45.188 45.100 -0.107 0.000 0.647 251 G HN 0.516 nan 8.290 nan 0.000 0.512 252 E N 1.019 121.139 120.200 -0.134 0.000 2.374 252 E HA 0.475 4.825 4.350 -0.000 0.000 0.260 252 E C -0.451 175.953 176.600 -0.326 0.000 1.101 252 E CA 0.468 56.725 56.400 -0.239 0.000 0.907 252 E CB 0.738 30.268 29.700 -0.284 0.000 1.014 252 E HN 0.213 nan 8.360 nan 0.000 0.427 253 T N 2.123 116.416 114.554 -0.433 0.000 2.809 253 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 253 T C -1.077 173.373 174.700 -0.417 0.000 0.992 253 T CA -0.549 61.367 62.100 -0.306 0.000 0.957 253 T CB 0.177 68.946 68.868 -0.165 0.000 0.942 253 T HN 0.225 nan 8.240 nan 0.000 0.439 254 Y N 0.879 121.239 120.300 0.100 0.000 2.468 254 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 254 Y C 0.716 176.708 175.900 0.154 0.000 1.021 254 Y CA -0.919 57.263 58.100 0.137 0.000 1.079 254 Y CB 2.242 40.816 38.460 0.191 0.000 1.226 254 Y HN 0.481 nan 8.280 nan 0.000 0.460 255 T N 1.336 116.044 114.554 0.256 0.000 2.928 255 T HA 0.759 5.109 4.350 -0.000 0.000 0.296 255 T C -0.313 174.477 174.700 0.151 0.000 1.000 255 T CA -0.065 62.144 62.100 0.181 0.000 0.989 255 T CB 0.699 69.633 68.868 0.111 0.000 1.005 255 T HN 1.055 nan 8.240 nan 0.000 0.442 256 G N 2.102 110.987 108.800 0.142 0.000 2.435 256 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 256 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 256 G C -0.585 174.381 174.900 0.110 0.000 1.240 256 G CA 0.007 45.171 45.100 0.106 0.000 0.872 256 G HN 0.964 nan 8.290 nan 0.000 0.480 257 T N -2.120 112.491 114.554 0.095 0.000 2.867 257 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 257 T C -0.838 173.965 174.700 0.172 0.000 1.000 257 T CA -0.490 61.680 62.100 0.117 0.000 1.042 257 T CB 1.760 70.674 68.868 0.077 0.000 0.973 257 T HN 0.745 nan 8.240 nan 0.000 0.465 258 Y N 2.709 123.042 120.300 0.055 0.000 2.393 258 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 258 Y C 1.210 177.166 175.900 0.094 0.000 1.029 258 Y CA -1.098 57.044 58.100 0.070 0.000 1.239 258 Y CB 0.751 39.227 38.460 0.028 0.000 1.170 258 Y HN 0.652 nan 8.280 nan 0.000 0.515 259 R N 3.921 124.281 120.500 -0.233 0.000 2.393 259 R HA 0.289 4.629 4.340 -0.000 0.000 0.244 259 R C 0.260 176.353 176.300 -0.344 0.000 0.920 259 R CA 0.560 56.572 56.100 -0.148 0.000 1.076 259 R CB -0.162 30.213 30.300 0.126 0.000 1.119 259 R HN 1.045 nan 8.270 nan 0.000 0.524 260 G N -0.140 108.066 108.800 -0.991 0.000 2.525 260 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 260 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 260 G C -1.304 173.387 174.900 -0.349 0.000 1.290 260 G CA -0.487 44.198 45.100 -0.692 0.000 0.915 260 G HN 0.326 nan 8.290 nan 0.000 0.548 261 A N -0.924 121.881 122.820 -0.025 0.000 2.387 261 A HA 1.116 5.436 4.320 -0.000 0.000 0.303 261 A C 0.652 178.292 177.584 0.094 0.000 1.145 261 A CA 0.561 52.679 52.037 0.135 0.000 0.801 261 A CB 1.631 20.758 19.000 0.211 0.000 1.342 261 A HN 2.531 nan 8.150 nan 0.000 0.440 262 G N -1.439 107.425 108.800 0.106 0.000 3.176 262 G HA2 0.486 4.446 3.960 -0.000 0.000 0.272 262 G HA3 0.486 4.446 3.960 -0.000 0.000 0.272 262 G C 0.432 175.369 174.900 0.062 0.000 1.349 262 G CA -0.516 44.626 45.100 0.072 0.000 0.953 262 G HN 0.582 nan 8.290 nan 0.000 0.559 263 L N -0.546 120.700 121.223 0.038 0.000 1.976 263 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 263 L C 2.756 179.644 176.870 0.029 0.000 1.071 263 L CA 1.562 56.418 54.840 0.027 0.000 0.746 263 L CB -0.166 41.898 42.059 0.008 0.000 0.890 263 L HN 0.617 nan 8.230 nan 0.000 0.432 264 E N -1.213 119.000 120.200 0.021 0.000 2.276 264 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 264 E C 0.681 177.286 176.600 0.008 0.000 0.983 264 E CA 0.356 56.760 56.400 0.008 0.000 0.861 264 E CB 0.555 30.251 29.700 -0.006 0.000 0.817 264 E HN 0.451 nan 8.360 nan 0.000 0.485 265 G N 0.443 109.260 108.800 0.028 0.000 2.645 265 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 265 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 265 G C -1.351 173.602 174.900 0.089 0.000 1.415 265 G CA -0.875 44.228 45.100 0.006 0.000 0.785 265 G HN 0.102 nan 8.290 nan 0.000 0.483 266 F N -1.529 118.396 119.950 -0.042 0.000 2.740 266 F HA 0.953 5.480 4.527 -0.000 0.000 0.357 266 F C -0.083 175.668 175.800 -0.082 0.000 1.141 266 F CA -1.408 56.569 58.000 -0.039 0.000 1.044 266 F CB 1.690 40.703 39.000 0.022 0.000 1.430 266 F HN 0.904 nan 8.300 nan 0.000 0.518 267 A N 1.290 124.164 122.820 0.090 0.000 2.455 267 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 267 A C -1.558 176.102 177.584 0.127 0.000 1.040 267 A CA -0.764 51.253 52.037 -0.034 0.000 0.697 267 A CB 1.200 20.231 19.000 0.051 0.000 1.265 267 A HN 0.833 nan 8.150 nan 0.000 0.407 268 L N 0.803 122.077 121.223 0.085 0.000 2.335 268 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 268 L C -0.082 176.796 176.870 0.015 0.000 1.016 268 L CA -1.095 53.816 54.840 0.119 0.000 0.805 268 L CB 1.664 43.805 42.059 0.137 0.000 1.311 268 L HN 0.791 nan 8.230 nan 0.000 0.456 269 N N 0.023 118.704 118.700 -0.030 0.000 2.491 269 N HA 0.447 5.187 4.740 -0.000 0.000 0.274 269 N C -1.679 173.783 175.510 -0.080 0.000 1.023 269 N CA -0.343 52.595 53.050 -0.187 0.000 0.902 269 N CB 1.654 40.018 38.487 -0.206 0.000 1.267 269 N HN 0.268 nan 8.380 nan 0.000 0.503 270 V N 4.658 124.521 119.914 -0.085 0.000 2.357 270 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 270 V C 0.132 176.217 176.094 -0.014 0.000 1.015 270 V CA -0.844 61.457 62.300 0.002 0.000 0.827 270 V CB 0.800 32.673 31.823 0.082 0.000 1.018 270 V HN 0.832 nan 8.190 nan 0.000 0.432 271 K N 3.555 123.948 120.400 -0.013 0.000 3.148 271 K HA -0.244 4.076 4.320 -0.000 0.000 0.267 271 K C 1.117 177.699 176.600 -0.029 0.000 0.996 271 K CA 0.699 56.981 56.287 -0.009 0.000 0.737 271 K CB -1.346 31.165 32.500 0.017 0.000 1.308 271 K HN 1.534 nan 8.250 nan 0.000 0.470 272 G N -1.938 106.816 108.800 -0.077 0.000 2.175 272 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 272 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 272 G C 0.042 174.865 174.900 -0.128 0.000 0.982 272 G CA 0.151 45.196 45.100 -0.092 0.000 0.641 272 G HN 0.917 nan 8.290 nan 0.000 0.527 273 A N -0.548 122.180 122.820 -0.153 0.000 2.355 273 A HA 0.810 5.130 4.320 -0.000 0.000 0.324 273 A C -0.895 176.548 177.584 -0.236 0.000 1.117 273 A CA -0.708 51.259 52.037 -0.118 0.000 0.785 273 A CB 1.031 20.009 19.000 -0.036 0.000 1.254 273 A HN 0.639 nan 8.150 nan 0.000 0.453 274 Y N 2.347 122.594 120.300 -0.088 0.000 2.385 274 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 274 Y C -0.000 175.710 175.900 -0.316 0.000 0.965 274 Y CA -0.573 57.407 58.100 -0.199 0.000 1.180 274 Y CB 1.057 39.357 38.460 -0.267 0.000 1.139 274 Y HN 0.366 nan 8.280 nan 0.000 0.502 275 I N 5.741 126.199 120.570 -0.187 0.000 2.321 275 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 275 I C 0.069 175.960 176.117 -0.376 0.000 0.998 275 I CA -1.135 59.974 61.300 -0.317 0.000 1.227 275 I CB 0.695 38.428 38.000 -0.446 0.000 1.368 275 I HN 0.505 nan 8.210 nan 0.000 0.466 276 I N 4.968 125.279 120.570 -0.431 0.000 2.392 276 I HA 0.620 4.790 4.170 -0.000 0.000 0.295 276 I C 0.688 176.478 176.117 -0.546 0.000 0.985 276 I CA -0.211 60.769 61.300 -0.533 0.000 1.221 276 I CB 1.955 39.684 38.000 -0.452 0.000 1.366 276 I HN 0.670 nan 8.210 nan 0.000 0.467 277 G N 4.018 112.212 108.800 -1.009 0.000 2.574 277 G HA2 0.220 4.180 3.960 -0.000 0.000 0.299 277 G HA3 0.220 4.180 3.960 -0.000 0.000 0.299 277 G C -1.216 173.346 174.900 -0.563 0.000 1.298 277 G CA -0.626 43.998 45.100 -0.792 0.000 0.952 277 G HN 0.575 nan 8.290 nan 0.000 0.477 278 N N 1.100 119.739 118.700 -0.102 0.000 2.497 278 N HA 0.017 4.757 4.740 -0.000 0.000 0.268 278 N C 1.416 176.957 175.510 0.052 0.000 1.171 278 N CA -0.338 52.617 53.050 -0.159 0.000 0.948 278 N CB 1.264 39.444 38.487 -0.512 0.000 1.069 278 N HN 0.454 nan 8.380 nan 0.000 0.460 279 I N 2.840 123.479 120.570 0.114 0.000 2.335 279 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 279 I C 0.758 176.939 176.117 0.108 0.000 1.129 279 I CA 1.334 62.767 61.300 0.220 0.000 1.402 279 I CB 0.107 38.191 38.000 0.141 0.000 1.069 279 I HN 0.547 nan 8.210 nan 0.000 0.424 280 D N -0.237 120.166 120.400 0.003 0.000 2.350 280 D HA -0.156 4.484 4.640 -0.000 0.000 0.216 280 D C 1.653 178.054 176.300 0.168 0.000 0.968 280 D CA 0.881 54.901 54.000 0.032 0.000 0.894 280 D CB -0.231 40.562 40.800 -0.011 0.000 0.909 280 D HN 0.498 nan 8.370 nan 0.000 0.520 281 H N -0.136 119.092 119.070 0.263 0.000 2.548 281 H HA 0.185 4.741 4.556 -0.000 0.000 0.268 281 H C 0.873 176.444 175.328 0.405 0.000 0.975 281 H CA -0.051 56.209 56.048 0.354 0.000 1.195 281 H CB 0.118 30.207 29.762 0.545 0.000 1.397 281 H HN 0.134 nan 8.280 nan 0.000 0.572 282 L N 2.564 123.991 121.223 0.340 0.000 2.426 282 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 282 L C -1.814 175.119 176.870 0.104 0.000 1.169 282 L CA -1.873 53.047 54.840 0.133 0.000 0.836 282 L CB 0.392 42.362 42.059 -0.148 0.000 1.112 282 L HN -0.099 nan 8.230 nan 0.000 0.465 283 P HA 0.054 nan 4.420 nan 0.000 0.262 283 P C -2.019 175.284 177.300 0.004 0.000 1.199 283 P CA -0.964 62.160 63.100 0.040 0.000 0.763 283 P CB 0.226 31.941 31.700 0.025 0.000 0.790 284 P HA -0.249 nan 4.420 nan 0.000 0.220 284 P C 1.054 178.342 177.300 -0.019 0.000 1.155 284 P CA 1.715 64.815 63.100 0.001 0.000 0.880 284 P CB -0.049 31.657 31.700 0.011 0.000 0.790 285 E N -1.161 119.027 120.200 -0.019 0.000 2.285 285 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 285 E C 2.186 178.755 176.600 -0.052 0.000 0.997 285 E CA 0.449 56.832 56.400 -0.028 0.000 0.845 285 E CB -0.269 29.420 29.700 -0.018 0.000 0.782 285 E HN 0.432 nan 8.360 nan 0.000 0.491 286 Q N 0.707 120.466 119.800 -0.069 0.000 2.046 286 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 286 Q C 2.358 178.257 176.000 -0.168 0.000 0.975 286 Q CA 0.672 56.403 55.803 -0.120 0.000 0.836 286 Q CB -0.059 28.599 28.738 -0.134 0.000 0.896 286 Q HN 0.316 nan 8.270 nan 0.000 0.428 287 L N 0.994 122.127 121.223 -0.150 0.000 2.089 287 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 287 L C 2.128 178.941 176.870 -0.095 0.000 1.079 287 L CA 1.509 56.265 54.840 -0.140 0.000 0.758 287 L CB -0.105 41.907 42.059 -0.077 0.000 0.891 287 L HN 0.192 nan 8.230 nan 0.000 0.433 288 K N 0.003 120.361 120.400 -0.069 0.000 1.963 288 K HA -0.098 4.222 4.320 -0.000 0.000 0.216 288 K C 1.042 177.611 176.600 -0.052 0.000 1.045 288 K CA 1.227 57.488 56.287 -0.044 0.000 0.954 288 K CB -0.183 32.298 32.500 -0.032 0.000 0.732 288 K HN 0.245 nan 8.250 nan 0.000 0.442 289 I N 2.353 122.883 120.570 -0.067 0.000 2.320 289 I HA 0.078 4.248 4.170 -0.000 0.000 0.283 289 I C -0.841 175.211 176.117 -0.109 0.000 1.086 289 I CA -0.247 61.016 61.300 -0.063 0.000 1.539 289 I CB -0.059 37.913 38.000 -0.047 0.000 1.504 289 I HN 0.089 nan 8.210 nan 0.000 0.661 290 L N 3.799 124.936 121.223 -0.144 0.000 2.442 290 L HA 0.369 4.709 4.340 -0.000 0.000 0.261 290 L C -0.139 176.692 176.870 -0.065 0.000 1.000 290 L CA -0.188 54.493 54.840 -0.266 0.000 0.882 290 L CB 1.176 42.828 42.059 -0.678 0.000 1.207 290 L HN 0.192 nan 8.230 nan 0.000 0.443 291 K N 3.836 124.257 120.400 0.035 0.000 2.098 291 K HA 0.513 4.833 4.320 -0.000 0.000 0.261 291 K C -2.369 174.394 176.600 0.272 0.000 0.987 291 K CA -1.654 54.720 56.287 0.145 0.000 0.916 291 K CB 0.617 33.163 32.500 0.077 0.000 1.039 291 K HN 0.176 nan 8.250 nan 0.000 0.455 292 P HA -0.032 nan 4.420 nan 0.000 0.258 292 P C 0.346 177.736 177.300 0.151 0.000 1.187 292 P CA 0.892 64.106 63.100 0.190 0.000 0.767 292 P CB 0.482 32.226 31.700 0.073 0.000 0.770 293 G N 2.775 111.681 108.800 0.177 0.000 2.428 293 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.199 293 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.199 293 G C -0.171 174.803 174.900 0.122 0.000 1.005 293 G CA -0.563 44.609 45.100 0.121 0.000 0.671 293 G HN 0.466 nan 8.290 nan 0.000 0.485 294 D N 2.231 122.712 120.400 0.136 0.000 2.583 294 D HA 0.376 5.016 4.640 -0.000 0.000 0.232 294 D C 0.711 177.060 176.300 0.081 0.000 1.128 294 D CA 0.657 54.700 54.000 0.071 0.000 0.859 294 D CB 0.584 41.382 40.800 -0.004 0.000 1.169 294 D HN 0.421 nan 8.370 nan 0.000 0.481 295 K N 2.816 123.247 120.400 0.052 0.000 2.349 295 K HA 0.369 4.689 4.320 -0.000 0.000 0.288 295 K C 0.142 176.769 176.600 0.044 0.000 1.058 295 K CA -0.184 56.138 56.287 0.059 0.000 0.953 295 K CB 0.570 33.097 32.500 0.046 0.000 0.997 295 K HN 0.420 nan 8.250 nan 0.000 0.477 296 I N -1.093 119.520 120.570 0.072 0.000 2.619 296 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 296 I C -0.830 175.365 176.117 0.132 0.000 1.100 296 I CA -0.717 60.620 61.300 0.063 0.000 1.043 296 I CB 2.385 40.385 38.000 0.001 0.000 1.239 296 I HN 0.279 nan 8.210 nan 0.000 0.420 297 T N 5.607 120.239 114.554 0.130 0.000 2.867 297 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 297 T C -1.091 173.772 174.700 0.271 0.000 1.000 297 T CA -0.142 62.064 62.100 0.176 0.000 1.042 297 T CB 1.203 70.132 68.868 0.102 0.000 0.973 297 T HN 0.481 nan 8.240 nan 0.000 0.465 298 F N 2.038 122.071 119.950 0.138 0.000 2.607 298 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 298 F C -0.848 175.063 175.800 0.186 0.000 1.176 298 F CA -0.544 57.562 58.000 0.176 0.000 0.977 298 F CB 1.533 40.704 39.000 0.284 0.000 1.242 298 F HN 0.424 nan 8.300 nan 0.000 0.465 299 T N 6.070 120.332 114.554 -0.485 0.000 2.788 299 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 299 T C 0.016 174.255 174.700 -0.767 0.000 1.009 299 T CA -0.333 61.482 62.100 -0.476 0.000 0.949 299 T CB 1.009 69.732 68.868 -0.240 0.000 0.946 299 T HN 0.827 nan 8.240 nan 0.000 0.453 300 A N 6.277 128.690 122.820 -0.679 0.000 2.462 300 A HA 0.550 4.870 4.320 -0.000 0.000 0.243 300 A C -1.872 175.520 177.584 -0.321 0.000 1.076 300 A CA -1.016 50.737 52.037 -0.473 0.000 0.773 300 A CB -0.167 18.774 19.000 -0.098 0.000 1.010 300 A HN 0.512 nan 8.150 nan 0.000 0.493 301 P HA 0.216 nan 4.420 nan 0.000 0.282 301 P C -0.287 176.902 177.300 -0.185 0.000 1.287 301 P CA -0.700 62.240 63.100 -0.265 0.000 0.792 301 P CB 0.484 31.991 31.700 -0.322 0.000 1.163 302 K N 0.000 120.326 120.400 -0.124 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 302 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543