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 1z3x_1_A DATA FIRST_RESID -2 DATA SEQUENCE PEFXVTXXPA LADLQEQLYN GNEKSQLAAX STLSTAGTEG YHLLQEFLKD DATA SEQUENCE SATFSPPPAP WIRGQAYRLL FHSPEASVQA FLQQHYPQGV IPLRSDRGVD DATA SEQUENCE YQELAKLLVA EKFEAADRLT TQKLCELAGP LAQKRRWLYF TEVEQLPIPD DATA SEQUENCE LQTIDQLWLA FSLGRFGYSV QRQLWLGCGQ NWDRLWEKIG WRQGKRWPRY DATA SEQUENCE PNEFIWDLSA PRGHLPLTNQ LRGVQVLNAL LNHPAWTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.197 177.300 -0.172 0.000 1.155 -2 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 -2 P CB 0.000 31.610 31.700 -0.149 0.000 0.726 -1 E N 0.950 120.968 120.200 -0.304 0.000 2.106 -1 E HA -0.017 4.338 4.350 0.009 0.000 0.192 -1 E C 0.004 176.563 176.600 -0.069 0.000 0.984 -1 E CA 1.072 57.371 56.400 -0.168 0.000 0.806 -1 E CB 0.104 29.684 29.700 -0.200 0.000 0.750 -1 E HN 0.419 nan 8.360 nan 0.000 0.458 7 A N 0.571 123.393 122.820 0.004 0.000 2.070 7 A HA 0.015 4.340 4.320 0.009 0.000 0.220 7 A C 1.619 179.199 177.584 -0.007 0.000 1.159 7 A CA 1.261 53.297 52.037 -0.002 0.000 0.656 7 A CB -0.656 18.341 19.000 -0.006 0.000 0.800 7 A HN 0.293 nan 8.150 nan 0.000 0.453 8 L N -1.675 119.544 121.223 -0.007 0.000 2.640 8 L HA 0.215 4.561 4.340 0.009 0.000 0.230 8 L C 2.429 179.291 176.870 -0.013 0.000 1.123 8 L CA 0.398 55.228 54.840 -0.017 0.000 0.900 8 L CB -0.212 41.836 42.059 -0.019 0.000 1.146 8 L HN 0.333 nan 8.230 nan 0.000 0.484 9 A N 0.534 123.358 122.820 0.006 0.000 1.897 9 A HA -0.156 4.170 4.320 0.009 0.000 0.215 9 A C 1.864 179.462 177.584 0.023 0.000 1.181 9 A CA 1.526 53.579 52.037 0.026 0.000 0.620 9 A CB -0.193 18.834 19.000 0.044 0.000 0.821 9 A HN 0.321 nan 8.150 nan 0.000 0.443 10 D N 0.168 120.577 120.400 0.014 0.000 2.149 10 D HA -0.067 4.578 4.640 0.009 0.000 0.201 10 D C 1.972 178.268 176.300 -0.006 0.000 0.972 10 D CA 0.780 54.790 54.000 0.015 0.000 0.835 10 D CB -0.320 40.487 40.800 0.012 0.000 0.966 10 D HN 0.427 nan 8.370 nan 0.000 0.476 11 L N 0.742 121.949 121.223 -0.026 0.000 2.042 11 L HA -0.227 4.118 4.340 0.009 0.000 0.210 11 L C 2.744 179.568 176.870 -0.077 0.000 1.076 11 L CA 1.245 56.055 54.840 -0.050 0.000 0.749 11 L CB -0.403 41.621 42.059 -0.057 0.000 0.893 11 L HN 0.038 nan 8.230 nan 0.000 0.432 12 Q N -0.115 119.624 119.800 -0.102 0.000 2.050 12 Q HA -0.268 4.078 4.340 0.009 0.000 0.202 12 Q C 2.250 178.112 176.000 -0.231 0.000 0.980 12 Q CA 1.660 57.337 55.803 -0.210 0.000 0.840 12 Q CB -0.069 28.471 28.738 -0.330 0.000 0.898 12 Q HN 0.341 nan 8.270 nan 0.000 0.424 13 E N 0.402 120.547 120.200 -0.091 0.000 2.077 13 E HA -0.236 4.120 4.350 0.009 0.000 0.193 13 E C 1.922 178.584 176.600 0.103 0.000 0.989 13 E CA 1.609 58.067 56.400 0.097 0.000 0.800 13 E CB 0.002 29.805 29.700 0.171 0.000 0.746 13 E HN 0.516 nan 8.360 nan 0.000 0.452 14 Q N 0.119 119.940 119.800 0.036 0.000 2.084 14 Q HA -0.166 4.180 4.340 0.009 0.000 0.202 14 Q C 2.333 178.327 176.000 -0.010 0.000 0.978 14 Q CA 1.368 57.181 55.803 0.017 0.000 0.844 14 Q CB -0.222 28.508 28.738 -0.013 0.000 0.898 14 Q HN 0.181 nan 8.270 nan 0.000 0.426 15 L N -0.543 120.638 121.223 -0.070 0.000 2.042 15 L HA -0.210 4.136 4.340 0.009 0.000 0.210 15 L C 1.734 178.503 176.870 -0.168 0.000 1.076 15 L CA 1.851 56.537 54.840 -0.256 0.000 0.749 15 L CB -0.423 41.403 42.059 -0.388 0.000 0.893 15 L HN 0.169 nan 8.230 nan 0.000 0.432 16 Y N -0.439 119.853 120.300 -0.013 0.000 2.243 16 Y HA -0.027 4.529 4.550 0.010 0.000 0.293 16 Y C 2.155 178.195 175.900 0.232 0.000 1.124 16 Y CA 1.484 59.782 58.100 0.331 0.000 1.159 16 Y CB -0.182 38.504 38.460 0.376 0.000 1.008 16 Y HN 0.303 nan 8.280 nan 0.000 0.527 17 N N -0.920 117.943 118.700 0.272 0.000 2.184 17 N HA 0.146 4.892 4.740 0.009 0.000 0.206 17 N C 0.731 176.277 175.510 0.061 0.000 1.151 17 N CA 0.460 53.588 53.050 0.129 0.000 0.878 17 N CB 0.328 38.899 38.487 0.140 0.000 1.014 17 N HN 0.160 nan 8.380 nan 0.000 0.512 18 G N 1.128 109.962 108.800 0.057 0.000 2.634 18 G HA2 0.145 4.110 3.960 0.009 0.000 0.255 18 G HA3 0.145 4.110 3.960 0.009 0.000 0.255 18 G C 0.479 175.389 174.900 0.016 0.000 1.205 18 G CA -0.370 44.746 45.100 0.026 0.000 0.884 18 G HN 0.277 nan 8.290 nan 0.000 0.549 19 N N -0.661 118.047 118.700 0.013 0.000 2.317 19 N HA 0.034 4.780 4.740 0.009 0.000 0.245 19 N C 0.924 176.445 175.510 0.020 0.000 1.294 19 N CA -0.028 53.030 53.050 0.014 0.000 0.924 19 N CB 0.650 39.147 38.487 0.017 0.000 1.186 19 N HN 0.629 nan 8.380 nan 0.000 0.495 20 E N -0.472 119.746 120.200 0.031 0.000 2.085 20 E HA -0.263 4.092 4.350 0.009 0.000 0.194 20 E C 1.454 178.095 176.600 0.070 0.000 0.994 20 E CA 1.285 57.716 56.400 0.052 0.000 0.801 20 E CB -0.099 29.663 29.700 0.102 0.000 0.743 20 E HN 0.690 nan 8.360 nan 0.000 0.453 21 K N 0.608 121.048 120.400 0.065 0.000 2.057 21 K HA -0.168 4.158 4.320 0.009 0.000 0.207 21 K C 2.387 179.004 176.600 0.028 0.000 1.049 21 K CA 1.510 57.829 56.287 0.053 0.000 0.931 21 K CB -0.145 32.380 32.500 0.041 0.000 0.714 21 K HN -0.032 nan 8.250 nan 0.000 0.440 22 S N 0.358 116.067 115.700 0.016 0.000 2.383 22 S HA -0.157 4.319 4.470 0.009 0.000 0.227 22 S C 1.899 176.485 174.600 -0.024 0.000 1.026 22 S CA 1.256 59.455 58.200 -0.001 0.000 0.981 22 S CB -0.115 63.086 63.200 0.002 0.000 0.818 22 S HN 0.395 nan 8.310 nan 0.000 0.472 23 Q N 0.256 120.037 119.800 -0.031 0.000 2.050 23 Q HA -0.045 4.300 4.340 0.009 0.000 0.202 23 Q C 2.286 178.233 176.000 -0.089 0.000 0.980 23 Q CA 1.616 57.364 55.803 -0.091 0.000 0.840 23 Q CB -0.307 28.378 28.738 -0.087 0.000 0.898 23 Q HN 0.512 nan 8.270 nan 0.000 0.424 24 L N 0.047 121.260 121.223 -0.017 0.000 2.046 24 L HA -0.179 4.167 4.340 0.009 0.000 0.208 24 L C 2.504 179.372 176.870 -0.003 0.000 1.077 24 L CA 0.949 55.798 54.840 0.014 0.000 0.747 24 L CB -0.569 41.537 42.059 0.079 0.000 0.896 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 A N 0.139 122.955 122.820 -0.007 0.000 1.902 25 A HA 0.033 4.359 4.320 0.009 0.000 0.217 25 A C 1.668 179.230 177.584 -0.037 0.000 1.181 25 A CA 1.102 53.131 52.037 -0.014 0.000 0.623 25 A CB -0.643 18.352 19.000 -0.009 0.000 0.818 25 A HN 0.357 nan 8.150 nan 0.000 0.443 29 T N 3.607 118.130 114.554 -0.052 0.000 2.746 29 T HA 0.086 4.442 4.350 0.009 0.000 0.267 29 T C 1.707 176.347 174.700 -0.101 0.000 1.039 29 T CA 1.675 63.737 62.100 -0.062 0.000 1.142 29 T CB -0.464 68.374 68.868 -0.051 0.000 0.866 29 T HN 0.355 nan 8.240 nan 0.000 0.444 30 L N 1.748 122.899 121.223 -0.120 0.000 2.127 30 L HA -0.130 4.216 4.340 0.009 0.000 0.211 30 L C 2.815 179.503 176.870 -0.305 0.000 1.089 30 L CA 1.400 56.138 54.840 -0.170 0.000 0.757 30 L CB -0.729 41.241 42.059 -0.149 0.000 0.899 30 L HN 0.392 nan 8.230 nan 0.000 0.434 31 S N -1.596 113.933 115.700 -0.286 0.000 2.474 31 S HA -0.135 4.340 4.470 0.009 0.000 0.235 31 S C 1.839 176.210 174.600 -0.382 0.000 0.997 31 S CA 1.151 59.071 58.200 -0.467 0.000 0.949 31 S CB -0.636 62.512 63.200 -0.086 0.000 0.766 31 S HN 0.581 nan 8.310 nan 0.000 0.517 32 T N -2.219 112.211 114.554 -0.206 0.000 3.081 32 T HA 0.497 4.852 4.350 0.009 0.000 0.250 32 T C 1.209 175.837 174.700 -0.121 0.000 1.100 32 T CA 0.281 62.312 62.100 -0.116 0.000 1.038 32 T CB -0.014 68.819 68.868 -0.058 0.000 0.962 32 T HN 0.454 nan 8.240 nan 0.000 0.516 33 A N 0.855 123.567 122.820 -0.180 0.000 2.532 33 A HA 0.713 5.038 4.320 0.009 0.000 0.273 33 A C 1.462 178.981 177.584 -0.108 0.000 1.342 33 A CA 0.063 52.028 52.037 -0.121 0.000 0.929 33 A CB -1.338 17.596 19.000 -0.109 0.000 1.051 33 A HN 1.157 nan 8.150 nan 0.000 0.521 34 G N -0.524 108.211 108.800 -0.108 0.000 2.601 34 G HA2 -0.317 3.649 3.960 0.009 0.000 0.252 34 G HA3 -0.317 3.649 3.960 0.009 0.000 0.252 34 G C 0.923 175.864 174.900 0.069 0.000 1.294 34 G CA 0.271 45.377 45.100 0.010 0.000 0.912 34 G HN 0.580 nan 8.290 nan 0.000 0.574 35 T N 0.332 114.957 114.554 0.118 0.000 2.720 35 T HA -0.120 4.236 4.350 0.009 0.000 0.268 35 T C 2.120 176.898 174.700 0.131 0.000 1.037 35 T CA 2.398 64.589 62.100 0.151 0.000 1.144 35 T CB -0.269 68.652 68.868 0.088 0.000 0.864 35 T HN 0.695 nan 8.240 nan 0.000 0.444 36 E N 1.006 121.247 120.200 0.068 0.000 2.072 36 E HA -0.015 4.341 4.350 0.009 0.000 0.191 36 E C 2.364 179.004 176.600 0.066 0.000 0.985 36 E CA 1.485 57.928 56.400 0.073 0.000 0.801 36 E CB -0.949 28.771 29.700 0.034 0.000 0.750 36 E HN 0.432 nan 8.360 nan 0.000 0.452 37 G N -0.667 108.116 108.800 -0.027 0.000 2.446 37 G HA2 -0.287 3.679 3.960 0.009 0.000 0.217 37 G HA3 -0.287 3.679 3.960 0.009 0.000 0.217 37 G C 1.225 176.055 174.900 -0.115 0.000 1.168 37 G CA 1.148 46.173 45.100 -0.126 0.000 0.771 37 G HN 0.316 nan 8.290 nan 0.000 0.551 38 Y N 0.025 120.345 120.300 0.033 0.000 2.242 38 Y HA -0.071 4.484 4.550 0.010 0.000 0.291 38 Y C 2.579 178.483 175.900 0.006 0.000 1.137 38 Y CA 1.022 59.135 58.100 0.022 0.000 1.181 38 Y CB -0.697 37.781 38.460 0.029 0.000 0.989 38 Y HN 0.395 nan 8.280 nan 0.000 0.527 39 H N -0.431 118.696 119.070 0.095 0.000 2.353 39 H HA -0.145 4.416 4.556 0.010 0.000 0.300 39 H C 1.861 177.189 175.328 0.001 0.000 1.090 39 H CA 1.463 57.517 56.048 0.011 0.000 1.327 39 H CB -0.057 29.713 29.762 0.012 0.000 1.383 39 H HN 0.213 nan 8.280 nan 0.000 0.508 40 L N 1.053 122.253 121.223 -0.039 0.000 2.046 40 L HA -0.180 4.166 4.340 0.009 0.000 0.208 40 L C 2.863 179.715 176.870 -0.031 0.000 1.077 40 L CA 1.084 55.890 54.840 -0.057 0.000 0.747 40 L CB -1.060 40.995 42.059 -0.008 0.000 0.896 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 L N -1.538 119.681 121.223 -0.007 0.000 2.093 41 L HA -0.235 4.111 4.340 0.009 0.000 0.208 41 L C 2.577 179.472 176.870 0.042 0.000 1.085 41 L CA 0.999 55.872 54.840 0.056 0.000 0.755 41 L CB -0.534 41.588 42.059 0.105 0.000 0.904 41 L HN 0.365 nan 8.230 nan 0.000 0.435 42 Q N -0.234 119.491 119.800 -0.125 0.000 2.061 42 Q HA -0.221 4.125 4.340 0.009 0.000 0.204 42 Q C 2.205 178.054 176.000 -0.252 0.000 0.984 42 Q CA 1.381 56.955 55.803 -0.381 0.000 0.846 42 Q CB -0.096 28.124 28.738 -0.863 0.000 0.902 42 Q HN 0.412 nan 8.270 nan 0.000 0.421 43 E N 0.273 120.316 120.200 -0.262 0.000 2.110 43 E HA -0.179 4.177 4.350 0.009 0.000 0.193 43 E C 1.711 178.338 176.600 0.044 0.000 0.988 43 E CA 0.800 57.139 56.400 -0.101 0.000 0.804 43 E CB -0.299 29.341 29.700 -0.100 0.000 0.745 43 E HN 0.306 nan 8.360 nan 0.000 0.458 44 F N 1.416 121.298 119.950 -0.112 0.000 2.134 44 F HA -0.157 4.375 4.527 0.009 0.000 0.299 44 F C 2.181 177.818 175.800 -0.271 0.000 1.097 44 F CA 1.066 58.868 58.000 -0.331 0.000 1.264 44 F CB -0.329 38.429 39.000 -0.403 0.000 1.001 44 F HN -0.070 nan 8.300 nan 0.000 0.479 45 L N 0.142 121.241 121.223 -0.207 0.000 2.042 45 L HA -0.282 4.063 4.340 0.009 0.000 0.210 45 L C 2.473 179.239 176.870 -0.174 0.000 1.076 45 L CA 1.866 56.563 54.840 -0.238 0.000 0.749 45 L CB -0.624 41.447 42.059 0.021 0.000 0.893 45 L HN 0.175 nan 8.230 nan 0.000 0.432 46 K N -0.342 120.051 120.400 -0.011 0.000 1.985 46 K HA -0.173 4.153 4.320 0.009 0.000 0.210 46 K C 1.763 178.281 176.600 -0.137 0.000 1.047 46 K CA 1.658 57.949 56.287 0.007 0.000 0.932 46 K CB -0.181 32.354 32.500 0.058 0.000 0.716 46 K HN 0.252 nan 8.250 nan 0.000 0.439 47 D N 0.406 120.700 120.400 -0.177 0.000 2.144 47 D HA -0.102 4.543 4.640 0.009 0.000 0.200 47 D C 2.007 177.996 176.300 -0.519 0.000 0.978 47 D CA 1.536 55.443 54.000 -0.154 0.000 0.833 47 D CB -0.204 40.693 40.800 0.162 0.000 0.961 47 D HN 0.200 nan 8.370 nan 0.000 0.470 48 S N 0.425 115.511 115.700 -1.023 0.000 2.515 48 S HA 0.076 4.552 4.470 0.009 0.000 0.231 48 S C 2.036 175.995 174.600 -1.069 0.000 0.987 48 S CA 0.668 57.807 58.200 -1.768 0.000 0.936 48 S CB -0.042 61.930 63.200 -2.046 0.000 0.766 48 S HN 0.212 nan 8.310 nan 0.000 0.528 49 A N 2.257 124.727 122.820 -0.583 0.000 2.076 49 A HA -0.068 4.257 4.320 0.009 0.000 0.220 49 A C 2.452 179.919 177.584 -0.195 0.000 1.160 49 A CA 1.911 53.766 52.037 -0.303 0.000 0.653 49 A CB -1.480 17.422 19.000 -0.164 0.000 0.801 49 A HN 0.786 nan 8.150 nan 0.000 0.455 50 T N -3.329 111.111 114.554 -0.190 0.000 3.067 50 T HA 0.170 4.525 4.350 0.009 0.000 0.261 50 T C 0.640 175.433 174.700 0.156 0.000 1.110 50 T CA -0.299 61.802 62.100 0.001 0.000 1.113 50 T CB -0.643 68.261 68.868 0.059 0.000 0.917 50 T HN 0.306 nan 8.240 nan 0.000 0.499 51 F N 2.568 122.494 119.950 -0.040 0.000 2.608 51 F HA 0.323 4.855 4.527 0.009 0.000 0.380 51 F C 0.625 176.410 175.800 -0.026 0.000 1.083 51 F CA -0.665 57.320 58.000 -0.026 0.000 1.266 51 F CB 0.425 39.399 39.000 -0.043 0.000 1.076 51 F HN 0.135 nan 8.300 nan 0.000 0.574 52 S N 3.428 119.224 115.700 0.160 0.000 2.541 52 S HA 0.434 4.910 4.470 0.009 0.000 0.280 52 S C -2.047 172.575 174.600 0.036 0.000 1.112 52 S CA -1.068 57.178 58.200 0.077 0.000 0.925 52 S CB 1.971 65.206 63.200 0.058 0.000 1.067 52 S HN 0.444 nan 8.310 nan 0.000 0.479 53 P HA 0.409 nan 4.420 nan 0.000 0.274 53 P C -2.967 174.351 177.300 0.029 0.000 1.260 53 P CA -1.394 61.721 63.100 0.025 0.000 0.793 53 P CB -1.011 30.698 31.700 0.014 0.000 1.048 54 P HA 0.164 nan 4.420 nan 0.000 0.261 54 P C -2.114 175.171 177.300 -0.024 0.000 1.203 54 P CA -0.323 62.779 63.100 0.002 0.000 0.767 54 P CB -0.966 30.731 31.700 -0.005 0.000 0.785 55 P HA 0.185 nan 4.420 nan 0.000 0.273 55 P C -0.487 176.676 177.300 -0.228 0.000 1.250 55 P CA -0.474 62.573 63.100 -0.089 0.000 0.793 55 P CB 0.465 32.160 31.700 -0.008 0.000 1.011 56 A N 2.784 125.348 122.820 -0.427 0.000 2.546 56 A HA 0.154 4.479 4.320 0.009 0.000 0.243 56 A C -1.119 176.016 177.584 -0.748 0.000 1.063 56 A CA -0.545 50.981 52.037 -0.851 0.000 0.757 56 A CB -0.884 17.077 19.000 -1.731 0.000 0.991 56 A HN 0.454 nan 8.150 nan 0.000 0.503 57 P HA -0.146 nan 4.420 nan 0.000 0.222 57 P C 0.959 178.163 177.300 -0.160 0.000 1.147 57 P CA 1.622 64.596 63.100 -0.210 0.000 0.790 57 P CB -0.178 31.495 31.700 -0.045 0.000 0.780 58 W N -1.041 120.202 121.300 -0.095 0.000 2.937 58 W HA 0.112 4.778 4.660 0.009 0.000 0.245 58 W C 1.439 177.934 176.519 -0.040 0.000 1.306 58 W CA -0.166 57.114 57.345 -0.108 0.000 1.470 58 W CB -1.284 28.133 29.460 -0.072 0.000 1.132 58 W HN -0.248 nan 8.180 nan 0.000 0.675 59 I N 2.058 122.494 120.570 -0.223 0.000 2.162 59 I HA -0.159 4.017 4.170 0.009 0.000 0.238 59 I C 2.531 178.700 176.117 0.086 0.000 1.076 59 I CA 1.405 62.677 61.300 -0.047 0.000 1.353 59 I CB -1.515 36.441 38.000 -0.074 0.000 1.063 59 I HN 0.095 nan 8.210 nan 0.000 0.408 60 R N 0.561 121.070 120.500 0.015 0.000 2.115 60 R HA -0.075 4.270 4.340 0.009 0.000 0.230 60 R C 2.400 178.710 176.300 0.015 0.000 1.111 60 R CA 1.204 57.308 56.100 0.006 0.000 0.976 60 R CB -0.666 29.548 30.300 -0.144 0.000 0.870 60 R HN 0.471 nan 8.270 nan 0.000 0.445 61 G N 0.714 109.472 108.800 -0.070 0.000 2.446 61 G HA2 -0.340 3.625 3.960 0.009 0.000 0.217 61 G HA3 -0.340 3.625 3.960 0.009 0.000 0.217 61 G C 1.406 176.389 174.900 0.139 0.000 1.168 61 G CA 0.659 45.661 45.100 -0.163 0.000 0.771 61 G HN 0.235 nan 8.290 nan 0.000 0.551 62 Q N 0.475 120.366 119.800 0.153 0.000 2.172 62 Q HA 0.225 4.571 4.340 0.009 0.000 0.200 62 Q C 2.631 178.744 176.000 0.188 0.000 0.964 62 Q CA 1.596 57.522 55.803 0.204 0.000 0.855 62 Q CB -0.488 28.363 28.738 0.190 0.000 0.918 62 Q HN 0.381 nan 8.270 nan 0.000 0.444 63 A N -0.577 122.352 122.820 0.181 0.000 1.898 63 A HA -0.192 4.134 4.320 0.009 0.000 0.216 63 A C 1.966 179.677 177.584 0.212 0.000 1.181 63 A CA 1.471 53.620 52.037 0.187 0.000 0.620 63 A CB -1.093 18.064 19.000 0.262 0.000 0.819 63 A HN 0.612 nan 8.150 nan 0.000 0.442 64 Y N 0.617 120.974 120.300 0.094 0.000 2.165 64 Y HA -0.245 4.311 4.550 0.009 0.000 0.286 64 Y C 2.483 178.468 175.900 0.142 0.000 1.155 64 Y CA 2.221 60.372 58.100 0.085 0.000 1.164 64 Y CB -0.426 38.053 38.460 0.031 0.000 0.978 64 Y HN 0.334 nan 8.280 nan 0.000 0.513 65 R N 0.160 120.693 120.500 0.054 0.000 2.083 65 R HA -0.182 4.163 4.340 0.009 0.000 0.237 65 R C 2.207 178.483 176.300 -0.040 0.000 1.137 65 R CA 2.111 58.152 56.100 -0.098 0.000 0.951 65 R CB -0.560 29.802 30.300 0.104 0.000 0.851 65 R HN 0.499 nan 8.270 nan 0.000 0.434 66 L N 0.615 121.905 121.223 0.112 0.000 2.046 66 L HA -0.200 4.145 4.340 0.009 0.000 0.208 66 L C 2.485 179.473 176.870 0.197 0.000 1.077 66 L CA 1.176 56.143 54.840 0.212 0.000 0.747 66 L CB -0.389 41.806 42.059 0.226 0.000 0.896 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 L N -1.331 119.964 121.223 0.120 0.000 2.046 67 L HA -0.244 4.101 4.340 0.009 0.000 0.208 67 L C 2.545 179.363 176.870 -0.087 0.000 1.077 67 L CA 1.296 56.154 54.840 0.031 0.000 0.747 67 L CB -0.591 41.543 42.059 0.125 0.000 0.896 67 L HN 0.163 nan 8.230 nan 0.000 0.432 68 F N 0.391 120.127 119.950 -0.356 0.000 2.154 68 F HA -0.280 4.253 4.527 0.009 0.000 0.301 68 F C 2.239 177.880 175.800 -0.265 0.000 1.087 68 F CA 1.800 59.538 58.000 -0.436 0.000 1.274 68 F CB -0.240 38.295 39.000 -0.775 0.000 1.009 68 F HN 0.140 nan 8.300 nan 0.000 0.485 69 H N -1.340 117.676 119.070 -0.091 0.000 2.539 69 H HA 0.125 4.686 4.556 0.009 0.000 0.267 69 H C 0.954 176.174 175.328 -0.179 0.000 0.982 69 H CA -0.022 55.947 56.048 -0.133 0.000 1.146 69 H CB 0.066 29.852 29.762 0.040 0.000 1.382 69 H HN 0.075 nan 8.280 nan 0.000 0.577 70 S N 1.767 117.347 115.700 -0.199 0.000 2.564 70 S HA 0.028 4.503 4.470 0.009 0.000 0.278 70 S C -1.298 173.133 174.600 -0.282 0.000 1.333 70 S CA -1.451 56.480 58.200 -0.449 0.000 1.048 70 S CB 0.832 63.426 63.200 -1.009 0.000 0.900 70 S HN 0.217 nan 8.310 nan 0.000 0.505 71 P HA 0.099 nan 4.420 nan 0.000 0.249 71 P C -0.396 176.838 177.300 -0.110 0.000 1.229 71 P CA 0.236 63.265 63.100 -0.119 0.000 0.788 71 P CB 0.074 31.743 31.700 -0.053 0.000 1.072 72 E N 0.310 120.416 120.200 -0.156 0.000 2.324 72 E HA 0.206 4.562 4.350 0.009 0.000 0.271 72 E C 1.134 177.697 176.600 -0.062 0.000 1.028 72 E CA -0.054 56.294 56.400 -0.087 0.000 0.890 72 E CB 1.141 30.789 29.700 -0.087 0.000 1.004 72 E HN 0.027 nan 8.360 nan 0.000 0.431 73 A N 3.508 126.313 122.820 -0.025 0.000 1.933 73 A HA -0.209 4.117 4.320 0.009 0.000 0.218 73 A C 2.208 179.806 177.584 0.024 0.000 1.175 73 A CA 1.892 53.925 52.037 -0.006 0.000 0.628 73 A CB -0.415 18.586 19.000 0.001 0.000 0.814 73 A HN 0.636 nan 8.150 nan 0.000 0.444 74 S N -0.238 115.484 115.700 0.037 0.000 2.382 74 S HA -0.132 4.343 4.470 0.009 0.000 0.228 74 S C 1.724 176.394 174.600 0.117 0.000 1.027 74 S CA 1.451 59.697 58.200 0.077 0.000 0.991 74 S CB -0.935 62.308 63.200 0.072 0.000 0.823 74 S HN 0.256 nan 8.310 nan 0.000 0.469 75 V N 2.014 121.966 119.914 0.065 0.000 2.358 75 V HA -0.124 4.001 4.120 0.009 0.000 0.246 75 V C 2.989 179.179 176.094 0.160 0.000 1.047 75 V CA 1.691 64.046 62.300 0.092 0.000 1.035 75 V CB -0.788 30.992 31.823 -0.072 0.000 0.658 75 V HN 0.431 nan 8.190 nan 0.000 0.452 76 Q N 0.093 119.929 119.800 0.060 0.000 2.124 76 Q HA -0.117 4.228 4.340 0.009 0.000 0.202 76 Q C 2.430 178.493 176.000 0.106 0.000 0.977 76 Q CA 1.865 57.700 55.803 0.054 0.000 0.850 76 Q CB -0.799 27.924 28.738 -0.024 0.000 0.901 76 Q HN 0.641 nan 8.270 nan 0.000 0.429 77 A N 0.587 123.475 122.820 0.114 0.000 1.877 77 A HA -0.190 4.136 4.320 0.009 0.000 0.216 77 A C 1.980 179.673 177.584 0.182 0.000 1.186 77 A CA 1.380 53.487 52.037 0.117 0.000 0.620 77 A CB -0.932 18.132 19.000 0.107 0.000 0.822 77 A HN 0.363 nan 8.150 nan 0.000 0.443 78 F N 0.719 120.746 119.950 0.128 0.000 2.091 78 F HA -0.198 4.335 4.527 0.010 0.000 0.299 78 F C 1.897 177.859 175.800 0.270 0.000 1.103 78 F CA 1.976 60.108 58.000 0.221 0.000 1.228 78 F CB -0.295 38.835 39.000 0.216 0.000 0.984 78 F HN 0.149 nan 8.300 nan 0.000 0.477 79 L N -0.271 121.117 121.223 0.276 0.000 2.093 79 L HA -0.193 4.152 4.340 0.009 0.000 0.208 79 L C 2.500 179.446 176.870 0.127 0.000 1.085 79 L CA 1.455 56.452 54.840 0.263 0.000 0.755 79 L CB -0.808 41.471 42.059 0.368 0.000 0.904 79 L HN 0.227 nan 8.230 nan 0.000 0.435 80 Q N 0.285 120.131 119.800 0.077 0.000 2.124 80 Q HA -0.224 4.122 4.340 0.009 0.000 0.202 80 Q C 2.161 178.105 176.000 -0.093 0.000 0.977 80 Q CA 1.692 57.504 55.803 0.015 0.000 0.850 80 Q CB -0.018 28.729 28.738 0.016 0.000 0.901 80 Q HN 0.460 nan 8.270 nan 0.000 0.429 81 Q N -1.705 117.992 119.800 -0.171 0.000 2.187 81 Q HA -0.087 4.259 4.340 0.009 0.000 0.199 81 Q C 1.425 177.017 176.000 -0.681 0.000 0.957 81 Q CA 1.140 56.712 55.803 -0.386 0.000 0.857 81 Q CB 0.222 28.721 28.738 -0.397 0.000 0.929 81 Q HN 0.570 nan 8.270 nan 0.000 0.453 82 H N -2.580 116.200 119.070 -0.484 0.000 3.017 82 H HA 0.116 4.678 4.556 0.009 0.000 0.255 82 H C -0.063 174.660 175.328 -1.008 0.000 0.990 82 H CA 0.474 56.028 56.048 -0.824 0.000 1.205 82 H CB 0.903 29.936 29.762 -1.214 0.000 1.460 82 H HN 0.154 nan 8.280 nan 0.000 0.478 83 Y N 1.280 121.520 120.300 -0.100 0.000 2.517 83 Y HA 0.243 4.799 4.550 0.009 0.000 0.330 83 Y C -1.790 174.105 175.900 -0.008 0.000 0.917 83 Y CA -2.126 55.934 58.100 -0.066 0.000 1.131 83 Y CB 0.763 39.191 38.460 -0.054 0.000 1.175 83 Y HN 0.078 nan 8.280 nan 0.000 0.620 84 P HA -0.161 nan 4.420 nan 0.000 0.220 84 P C 0.265 177.607 177.300 0.071 0.000 1.148 84 P CA 1.498 64.630 63.100 0.054 0.000 0.803 84 P CB 0.486 32.180 31.700 -0.010 0.000 0.782 85 Q N -0.181 119.648 119.800 0.048 0.000 2.206 85 Q HA 0.411 4.757 4.340 0.009 0.000 0.265 85 Q C 0.739 176.744 176.000 0.008 0.000 0.866 85 Q CA -0.030 55.796 55.803 0.037 0.000 1.073 85 Q CB 0.637 29.391 28.738 0.026 0.000 1.165 85 Q HN 0.176 nan 8.270 nan 0.000 0.465 86 G N 0.040 108.826 108.800 -0.023 0.000 2.632 86 G HA2 -0.273 3.693 3.960 0.009 0.000 0.224 86 G HA3 -0.273 3.693 3.960 0.009 0.000 0.224 86 G C 0.055 174.737 174.900 -0.363 0.000 1.341 86 G CA -0.262 44.632 45.100 -0.344 0.000 0.880 86 G HN 0.166 nan 8.290 nan 0.000 0.566 87 V N 0.528 120.126 119.914 -0.526 0.000 3.645 87 V HA 0.318 4.443 4.120 0.009 0.000 0.275 87 V C 0.692 176.690 176.094 -0.160 0.000 1.356 87 V CA 0.225 62.300 62.300 -0.374 0.000 1.051 87 V CB 0.077 31.547 31.823 -0.588 0.000 0.828 87 V HN 0.518 nan 8.190 nan 0.000 0.441 88 I N 2.443 122.959 120.570 -0.091 0.000 2.321 88 I HA 0.389 4.565 4.170 0.009 0.000 0.291 88 I C -2.296 173.821 176.117 0.001 0.000 0.998 88 I CA -2.729 58.548 61.300 -0.038 0.000 1.227 88 I CB 0.816 38.815 38.000 -0.003 0.000 1.368 88 I HN 0.079 nan 8.210 nan 0.000 0.466 89 P HA 0.123 nan 4.420 nan 0.000 0.262 89 P C -0.639 176.688 177.300 0.044 0.000 1.182 89 P CA 0.117 63.232 63.100 0.024 0.000 0.761 89 P CB 0.382 32.094 31.700 0.020 0.000 0.795 90 L N 5.040 126.305 121.223 0.069 0.000 2.264 90 L HA 0.424 4.770 4.340 0.009 0.000 0.287 90 L C 0.775 177.726 176.870 0.136 0.000 1.039 90 L CA -0.283 54.631 54.840 0.123 0.000 0.829 90 L CB 0.592 42.750 42.059 0.165 0.000 1.211 90 L HN 0.251 nan 8.230 nan 0.000 0.427 91 R N 2.157 122.735 120.500 0.129 0.000 2.562 91 R HA 0.674 5.019 4.340 0.009 0.000 0.298 91 R C -0.801 175.611 176.300 0.187 0.000 0.961 91 R CA -0.526 55.646 56.100 0.120 0.000 0.881 91 R CB 2.544 32.885 30.300 0.069 0.000 1.159 91 R HN 0.482 nan 8.270 nan 0.000 0.450 92 S N 0.224 116.026 115.700 0.171 0.000 2.546 92 S HA 0.222 4.698 4.470 0.009 0.000 0.274 92 S C -0.612 174.048 174.600 0.100 0.000 1.121 92 S CA -0.676 57.636 58.200 0.187 0.000 0.887 92 S CB 1.571 64.887 63.200 0.192 0.000 1.094 92 S HN 0.580 nan 8.310 nan 0.000 0.474 93 D N 1.860 122.312 120.400 0.086 0.000 2.349 93 D HA 0.249 4.894 4.640 0.009 0.000 0.214 93 D C 0.633 176.956 176.300 0.039 0.000 1.063 93 D CA 0.371 54.402 54.000 0.052 0.000 0.847 93 D CB 0.318 41.144 40.800 0.044 0.000 0.933 93 D HN 0.466 nan 8.370 nan 0.000 0.513 94 R N -0.904 119.622 120.500 0.043 0.000 2.642 94 R HA 0.278 4.623 4.340 0.009 0.000 0.435 94 R C 0.783 177.083 176.300 -0.001 0.000 1.046 94 R CA 0.035 56.147 56.100 0.019 0.000 1.103 94 R CB 1.144 31.457 30.300 0.021 0.000 1.425 94 R HN -0.057 nan 8.270 nan 0.000 0.586 95 G N 1.247 110.047 108.800 0.001 0.000 2.225 95 G HA2 -0.272 3.694 3.960 0.009 0.000 0.267 95 G HA3 -0.272 3.694 3.960 0.009 0.000 0.267 95 G C 0.223 175.081 174.900 -0.069 0.000 1.024 95 G CA 0.315 45.402 45.100 -0.022 0.000 0.784 95 G HN 0.165 nan 8.290 nan 0.000 0.507 96 V N 0.423 120.273 119.914 -0.107 0.000 2.583 96 V HA 0.400 4.525 4.120 0.009 0.000 0.287 96 V C 0.487 176.314 176.094 -0.445 0.000 1.051 96 V CA -0.280 61.850 62.300 -0.284 0.000 1.010 96 V CB 1.750 33.361 31.823 -0.355 0.000 0.988 96 V HN 0.393 nan 8.190 nan 0.000 0.478 97 D N 2.818 122.968 120.400 -0.418 0.000 2.280 97 D HA 0.261 4.907 4.640 0.009 0.000 0.243 97 D C -0.274 175.771 176.300 -0.426 0.000 1.129 97 D CA -0.089 53.728 54.000 -0.305 0.000 0.848 97 D CB 0.861 41.571 40.800 -0.151 0.000 1.107 97 D HN 0.468 nan 8.370 nan 0.000 0.471 98 Y N 1.728 122.048 120.300 0.033 0.000 2.507 98 Y HA 0.158 4.714 4.550 0.009 0.000 0.254 98 Y C 1.978 177.890 175.900 0.020 0.000 1.171 98 Y CA -0.169 57.955 58.100 0.041 0.000 1.238 98 Y CB 0.148 38.645 38.460 0.063 0.000 1.148 98 Y HN 0.442 nan 8.280 nan 0.000 0.525 99 Q N 0.294 120.151 119.800 0.096 0.000 2.096 99 Q HA -0.247 4.098 4.340 0.009 0.000 0.204 99 Q C 1.786 177.803 176.000 0.027 0.000 0.982 99 Q CA 1.912 57.749 55.803 0.056 0.000 0.850 99 Q CB 0.036 28.791 28.738 0.028 0.000 0.901 99 Q HN 0.342 nan 8.270 nan 0.000 0.422 100 E N 0.757 120.968 120.200 0.019 0.000 2.106 100 E HA -0.160 4.196 4.350 0.009 0.000 0.192 100 E C 1.690 178.281 176.600 -0.015 0.000 0.984 100 E CA 0.477 56.875 56.400 -0.004 0.000 0.806 100 E CB -0.167 29.531 29.700 -0.004 0.000 0.750 100 E HN 0.209 nan 8.360 nan 0.000 0.458 101 L N 0.354 121.599 121.223 0.036 0.000 2.012 101 L HA -0.075 4.270 4.340 0.009 0.000 0.210 101 L C 2.160 178.983 176.870 -0.079 0.000 1.073 101 L CA 2.323 57.177 54.840 0.022 0.000 0.748 101 L CB -1.090 41.063 42.059 0.156 0.000 0.891 101 L HN 0.171 nan 8.230 nan 0.000 0.431 102 A N -0.716 122.083 122.820 -0.035 0.000 1.908 102 A HA -0.251 4.074 4.320 0.009 0.000 0.218 102 A C 2.351 179.758 177.584 -0.296 0.000 1.181 102 A CA 2.075 54.049 52.037 -0.106 0.000 0.627 102 A CB -0.520 18.480 19.000 0.000 0.000 0.818 102 A HN 0.526 nan 8.150 nan 0.000 0.445 103 K N -0.452 119.823 120.400 -0.207 0.000 2.025 103 K HA -0.013 4.312 4.320 0.009 0.000 0.207 103 K C 1.872 178.277 176.600 -0.325 0.000 1.049 103 K CA 1.384 57.518 56.287 -0.255 0.000 0.933 103 K CB -0.390 32.048 32.500 -0.104 0.000 0.714 103 K HN 0.462 nan 8.250 nan 0.000 0.438 104 L N 0.886 121.961 121.223 -0.247 0.000 2.042 104 L HA -0.218 4.127 4.340 0.009 0.000 0.210 104 L C 2.337 178.956 176.870 -0.419 0.000 1.076 104 L CA 1.148 55.832 54.840 -0.260 0.000 0.749 104 L CB -0.434 41.520 42.059 -0.175 0.000 0.893 104 L HN 0.185 nan 8.230 nan 0.000 0.432 105 L N -1.190 119.734 121.223 -0.499 0.000 2.027 105 L HA -0.174 4.171 4.340 0.009 0.000 0.206 105 L C 2.583 178.979 176.870 -0.789 0.000 1.074 105 L CA 0.769 55.247 54.840 -0.604 0.000 0.745 105 L CB -0.445 41.342 42.059 -0.454 0.000 0.898 105 L HN 0.065 nan 8.230 nan 0.000 0.433 106 V N 0.105 119.307 119.914 -1.186 0.000 2.490 106 V HA -0.237 3.889 4.120 0.009 0.000 0.250 106 V C 2.336 177.982 176.094 -0.747 0.000 1.061 106 V CA 1.841 63.378 62.300 -1.271 0.000 1.064 106 V CB -0.141 30.804 31.823 -1.463 0.000 0.670 106 V HN 0.435 nan 8.190 nan 0.000 0.461 107 A N -1.201 121.266 122.820 -0.588 0.000 2.235 107 A HA 0.064 4.390 4.320 0.009 0.000 0.208 107 A C 1.005 178.490 177.584 -0.164 0.000 1.172 107 A CA 0.744 52.678 52.037 -0.171 0.000 0.786 107 A CB -0.469 18.500 19.000 -0.051 0.000 0.804 107 A HN 0.786 nan 8.150 nan 0.000 0.479 108 E N -0.915 119.024 120.200 -0.436 0.000 2.868 108 E HA -0.156 4.200 4.350 0.009 0.000 0.278 108 E C -0.678 175.529 176.600 -0.656 0.000 1.009 108 E CA 0.536 56.497 56.400 -0.732 0.000 0.856 108 E CB -1.195 28.404 29.700 -0.168 0.000 1.428 108 E HN 0.434 nan 8.360 nan 0.000 0.423 109 K N 0.437 120.535 120.400 -0.505 0.000 2.502 109 K HA 0.146 4.471 4.320 0.009 0.000 0.244 109 K C 0.480 176.969 176.600 -0.186 0.000 1.249 109 K CA -0.021 56.117 56.287 -0.249 0.000 1.193 109 K CB -0.364 32.034 32.500 -0.170 0.000 1.674 109 K HN 0.115 nan 8.250 nan 0.000 0.302 110 F N 0.585 120.627 119.950 0.153 0.000 2.186 110 F HA -0.106 4.426 4.527 0.009 0.000 0.299 110 F C 2.362 178.325 175.800 0.271 0.000 1.090 110 F CA 0.989 59.180 58.000 0.318 0.000 1.307 110 F CB -0.076 39.272 39.000 0.581 0.000 1.019 110 F HN 0.462 nan 8.300 nan 0.000 0.489 111 E N 0.406 120.627 120.200 0.035 0.000 2.051 111 E HA -0.209 4.147 4.350 0.009 0.000 0.192 111 E C 2.380 178.796 176.600 -0.305 0.000 0.991 111 E CA 1.124 57.057 56.400 -0.777 0.000 0.799 111 E CB -0.185 28.735 29.700 -1.300 0.000 0.748 111 E HN 0.288 nan 8.360 nan 0.000 0.449 112 A N 1.077 123.800 122.820 -0.162 0.000 1.933 112 A HA -0.099 4.227 4.320 0.009 0.000 0.218 112 A C 2.359 179.955 177.584 0.019 0.000 1.175 112 A CA 1.786 53.777 52.037 -0.076 0.000 0.628 112 A CB -0.702 18.250 19.000 -0.080 0.000 0.814 112 A HN 0.416 nan 8.150 nan 0.000 0.444 113 A N -0.067 122.791 122.820 0.063 0.000 1.930 113 A HA -0.167 4.159 4.320 0.009 0.000 0.217 113 A C 1.816 179.653 177.584 0.422 0.000 1.175 113 A CA 2.069 54.187 52.037 0.135 0.000 0.627 113 A CB -0.676 18.275 19.000 -0.082 0.000 0.815 113 A HN 0.587 nan 8.150 nan 0.000 0.443 114 D N -0.877 119.843 120.400 0.533 0.000 2.117 114 D HA -0.144 4.502 4.640 0.009 0.000 0.197 114 D C 2.165 178.601 176.300 0.227 0.000 0.987 114 D CA 1.231 55.512 54.000 0.468 0.000 0.829 114 D CB -0.093 40.981 40.800 0.457 0.000 0.961 114 D HN 0.377 nan 8.370 nan 0.000 0.460 115 R N -0.575 120.008 120.500 0.139 0.000 2.083 115 R HA -0.117 4.228 4.340 0.009 0.000 0.237 115 R C 2.240 178.596 176.300 0.093 0.000 1.137 115 R CA 1.055 57.204 56.100 0.081 0.000 0.951 115 R CB -0.512 29.813 30.300 0.042 0.000 0.851 115 R HN 0.272 nan 8.270 nan 0.000 0.434 116 L N 0.706 122.001 121.223 0.119 0.000 2.093 116 L HA -0.105 4.241 4.340 0.009 0.000 0.208 116 L C 1.934 178.913 176.870 0.182 0.000 1.085 116 L CA 1.879 56.793 54.840 0.123 0.000 0.755 116 L CB -0.601 41.523 42.059 0.108 0.000 0.904 116 L HN 0.078 nan 8.230 nan 0.000 0.435 117 T N -1.047 113.667 114.554 0.267 0.000 2.684 117 T HA -0.183 4.172 4.350 0.009 0.000 0.267 117 T C 1.740 176.572 174.700 0.219 0.000 1.036 117 T CA 2.012 64.306 62.100 0.323 0.000 1.148 117 T CB -0.459 68.677 68.868 0.447 0.000 0.863 117 T HN 0.415 nan 8.240 nan 0.000 0.436 118 T N 2.266 116.904 114.554 0.141 0.000 2.720 118 T HA -0.142 4.214 4.350 0.009 0.000 0.268 118 T C 2.168 176.910 174.700 0.069 0.000 1.037 118 T CA 1.277 63.421 62.100 0.074 0.000 1.144 118 T CB -0.317 68.549 68.868 -0.004 0.000 0.864 118 T HN 0.496 nan 8.240 nan 0.000 0.444 119 Q N 0.296 120.138 119.800 0.070 0.000 2.124 119 Q HA -0.064 4.282 4.340 0.009 0.000 0.202 119 Q C 2.498 178.536 176.000 0.063 0.000 0.977 119 Q CA 0.898 56.731 55.803 0.050 0.000 0.850 119 Q CB -0.036 28.726 28.738 0.040 0.000 0.901 119 Q HN 0.287 nan 8.270 nan 0.000 0.429 120 K N 0.688 121.156 120.400 0.112 0.000 2.097 120 K HA -0.073 4.252 4.320 0.009 0.000 0.205 120 K C 2.080 178.762 176.600 0.137 0.000 1.050 120 K CA 0.828 57.198 56.287 0.138 0.000 0.938 120 K CB -0.204 32.457 32.500 0.268 0.000 0.718 120 K HN 0.277 nan 8.250 nan 0.000 0.442 121 L N 0.276 121.581 121.223 0.137 0.000 2.083 121 L HA -0.225 4.120 4.340 0.009 0.000 0.209 121 L C 2.644 179.542 176.870 0.046 0.000 1.083 121 L CA 0.968 55.866 54.840 0.096 0.000 0.752 121 L CB -0.618 41.490 42.059 0.081 0.000 0.899 121 L HN 0.166 nan 8.230 nan 0.000 0.433 122 C N -0.389 118.927 119.300 0.028 0.000 2.446 122 C HA -0.147 4.319 4.460 0.009 0.000 0.277 122 C C 2.746 177.726 174.990 -0.016 0.000 1.275 122 C CA 0.670 59.680 59.018 -0.013 0.000 1.727 122 C CB -0.600 27.123 27.740 -0.028 0.000 2.010 122 C HN 0.557 nan 8.230 nan 0.000 0.486 123 E N 0.766 120.966 120.200 -0.001 0.000 2.070 123 E HA -0.243 4.113 4.350 0.009 0.000 0.197 123 E C 2.006 178.604 176.600 -0.003 0.000 1.004 123 E CA 1.317 57.711 56.400 -0.010 0.000 0.805 123 E CB -0.224 29.467 29.700 -0.014 0.000 0.744 123 E HN 0.613 nan 8.360 nan 0.000 0.451 124 L N 0.241 121.478 121.223 0.023 0.000 2.079 124 L HA -0.171 4.174 4.340 0.009 0.000 0.210 124 L C 2.539 179.417 176.870 0.014 0.000 1.081 124 L CA 1.087 55.947 54.840 0.033 0.000 0.752 124 L CB -0.341 41.760 42.059 0.070 0.000 0.896 124 L HN 0.234 nan 8.230 nan 0.000 0.433 125 A N -0.582 122.239 122.820 0.002 0.000 2.168 125 A HA 0.336 4.661 4.320 0.009 0.000 0.215 125 A C 1.169 178.737 177.584 -0.025 0.000 1.152 125 A CA 0.932 52.961 52.037 -0.012 0.000 0.716 125 A CB -0.483 18.503 19.000 -0.023 0.000 0.794 125 A HN 0.507 nan 8.150 nan 0.000 0.465 126 G N -2.298 106.486 108.800 -0.028 0.000 2.479 126 G HA2 0.021 3.986 3.960 0.009 0.000 0.686 126 G HA3 0.021 3.986 3.960 0.009 0.000 0.686 126 G C -1.947 172.926 174.900 -0.045 0.000 1.295 126 G CA -0.329 44.752 45.100 -0.033 0.000 0.922 126 G HN -0.047 nan 8.290 nan 0.000 0.582 127 P HA -0.042 nan 4.420 nan 0.000 0.216 127 P C 2.245 179.508 177.300 -0.062 0.000 1.150 127 P CA 1.181 64.253 63.100 -0.047 0.000 0.843 127 P CB 0.138 31.815 31.700 -0.039 0.000 0.787 128 L N -0.504 120.678 121.223 -0.069 0.000 2.027 128 L HA -0.062 4.283 4.340 0.009 0.000 0.206 128 L C 2.327 179.112 176.870 -0.143 0.000 1.074 128 L CA 1.976 56.761 54.840 -0.091 0.000 0.745 128 L CB -1.501 40.511 42.059 -0.078 0.000 0.898 128 L HN -0.123 nan 8.230 nan 0.000 0.433 129 A N -1.296 121.438 122.820 -0.143 0.000 1.902 129 A HA -0.289 4.037 4.320 0.009 0.000 0.217 129 A C 2.294 179.781 177.584 -0.163 0.000 1.181 129 A CA 1.793 53.711 52.037 -0.197 0.000 0.623 129 A CB -0.684 18.232 19.000 -0.140 0.000 0.818 129 A HN 0.603 nan 8.150 nan 0.000 0.443 130 Q N -0.493 119.246 119.800 -0.101 0.000 2.135 130 Q HA -0.226 4.120 4.340 0.009 0.000 0.204 130 Q C 2.093 178.048 176.000 -0.075 0.000 0.981 130 Q CA 2.097 57.857 55.803 -0.072 0.000 0.856 130 Q CB -0.111 28.598 28.738 -0.050 0.000 0.902 130 Q HN 0.682 nan 8.270 nan 0.000 0.425 131 K N -0.036 120.311 120.400 -0.088 0.000 2.076 131 K HA -0.112 4.214 4.320 0.009 0.000 0.204 131 K C 2.186 178.727 176.600 -0.099 0.000 1.051 131 K CA 0.872 57.113 56.287 -0.077 0.000 0.949 131 K CB -0.072 32.386 32.500 -0.068 0.000 0.726 131 K HN 0.032 nan 8.250 nan 0.000 0.443 132 R N 0.581 120.970 120.500 -0.185 0.000 2.105 132 R HA -0.098 4.247 4.340 0.009 0.000 0.239 132 R C 0.226 176.404 176.300 -0.204 0.000 1.135 132 R CA 1.696 57.616 56.100 -0.300 0.000 0.967 132 R CB 0.044 29.950 30.300 -0.656 0.000 0.861 132 R HN 0.210 nan 8.270 nan 0.000 0.442 133 R N -1.499 118.911 120.500 -0.150 0.000 3.936 133 R HA -0.141 4.205 4.340 0.009 0.000 0.366 133 R C -0.902 175.458 176.300 0.100 0.000 1.158 133 R CA 1.288 57.380 56.100 -0.013 0.000 0.969 133 R CB -1.977 28.352 30.300 0.049 0.000 1.504 133 R HN 0.540 nan 8.270 nan 0.000 0.538 134 W N -0.713 120.509 121.300 -0.131 0.000 3.025 134 W HA 0.649 5.309 4.660 -0.001 0.000 0.343 134 W C -1.644 174.759 176.519 -0.194 0.000 1.246 134 W CA -1.222 56.025 57.345 -0.165 0.000 1.178 134 W CB 0.644 29.987 29.460 -0.195 0.000 1.463 134 W HN -0.117 nan 8.180 nan 0.000 0.578 135 L N 1.552 122.843 121.223 0.112 0.000 2.334 135 L HA 0.436 4.781 4.340 0.009 0.000 0.276 135 L C -0.753 176.142 176.870 0.040 0.000 1.014 135 L CA -1.147 53.678 54.840 -0.025 0.000 0.815 135 L CB 1.356 43.438 42.059 0.038 0.000 1.268 135 L HN 0.237 nan 8.230 nan 0.000 0.428 136 Y N 1.143 121.472 120.300 0.049 0.000 2.304 136 Y HA 0.050 4.604 4.550 0.006 0.000 0.327 136 Y C 1.068 176.999 175.900 0.052 0.000 1.209 136 Y CA -0.339 57.812 58.100 0.086 0.000 1.299 136 Y CB 0.610 39.035 38.460 -0.059 0.000 1.249 136 Y HN 0.538 nan 8.280 nan 0.000 0.519 137 F N -0.862 119.224 119.950 0.227 0.000 2.216 137 F HA -0.172 4.361 4.527 0.009 0.000 0.300 137 F C 1.869 177.731 175.800 0.104 0.000 1.085 137 F CA 1.380 59.454 58.000 0.123 0.000 1.326 137 F CB -1.449 37.606 39.000 0.090 0.000 1.027 137 F HN 0.456 nan 8.300 nan 0.000 0.497 138 T N -1.815 112.294 114.554 -0.743 0.000 2.788 138 T HA -0.156 4.200 4.350 0.009 0.000 0.268 138 T C 1.529 176.128 174.700 -0.168 0.000 1.044 138 T CA 1.489 63.274 62.100 -0.524 0.000 1.139 138 T CB -0.701 67.818 68.868 -0.583 0.000 0.867 138 T HN 0.550 nan 8.240 nan 0.000 0.454 139 E N 0.762 120.918 120.200 -0.074 0.000 2.106 139 E HA -0.048 4.307 4.350 0.009 0.000 0.192 139 E C 2.358 178.973 176.600 0.026 0.000 0.984 139 E CA 0.954 57.349 56.400 -0.009 0.000 0.806 139 E CB -0.291 29.421 29.700 0.020 0.000 0.750 139 E HN 0.348 nan 8.360 nan 0.000 0.458 140 V N 1.573 121.521 119.914 0.057 0.000 2.358 140 V HA -0.251 3.874 4.120 0.009 0.000 0.246 140 V C 1.961 178.150 176.094 0.159 0.000 1.047 140 V CA 1.829 64.183 62.300 0.089 0.000 1.035 140 V CB -0.479 31.410 31.823 0.110 0.000 0.658 140 V HN 0.241 nan 8.190 nan 0.000 0.452 141 E N -0.109 120.171 120.200 0.133 0.000 2.219 141 E HA -0.282 4.074 4.350 0.009 0.000 0.198 141 E C 2.025 178.656 176.600 0.053 0.000 0.998 141 E CA 1.334 57.795 56.400 0.102 0.000 0.818 141 E CB -0.121 29.612 29.700 0.055 0.000 0.741 141 E HN 0.688 nan 8.360 nan 0.000 0.477 142 Q N -0.006 119.831 119.800 0.062 0.000 2.319 142 Q HA 0.157 4.503 4.340 0.009 0.000 0.202 142 Q C 0.063 176.121 176.000 0.096 0.000 0.896 142 Q CA -0.260 55.569 55.803 0.044 0.000 0.942 142 Q CB 0.445 29.183 28.738 0.001 0.000 1.083 142 Q HN 0.222 nan 8.270 nan 0.000 0.510 143 L N 2.718 124.037 121.223 0.160 0.000 2.485 143 L HA 0.092 4.438 4.340 0.009 0.000 0.275 143 L C -2.089 174.864 176.870 0.139 0.000 1.207 143 L CA -1.670 53.230 54.840 0.099 0.000 0.855 143 L CB -0.111 41.936 42.059 -0.021 0.000 1.114 143 L HN -0.125 nan 8.230 nan 0.000 0.485 144 P HA 0.100 nan 4.420 nan 0.000 0.271 144 P C 0.820 178.137 177.300 0.030 0.000 1.216 144 P CA -0.118 63.019 63.100 0.061 0.000 0.776 144 P CB 0.715 32.445 31.700 0.051 0.000 0.881 145 I N 4.476 125.078 120.570 0.053 0.000 2.127 145 I HA -0.200 3.976 4.170 0.009 0.000 0.241 145 I C -0.689 175.403 176.117 -0.042 0.000 1.075 145 I CA 1.952 63.245 61.300 -0.012 0.000 1.334 145 I CB -1.529 36.468 38.000 -0.005 0.000 1.040 145 I HN 0.414 nan 8.210 nan 0.000 0.405 146 P HA -0.156 nan 4.420 nan 0.000 0.215 146 P C 0.859 178.169 177.300 0.016 0.000 1.153 146 P CA 1.633 64.744 63.100 0.018 0.000 0.853 146 P CB -0.065 31.660 31.700 0.041 0.000 0.788 147 D N -0.934 119.489 120.400 0.037 0.000 2.084 147 D HA -0.123 4.523 4.640 0.009 0.000 0.194 147 D C 1.953 178.228 176.300 -0.040 0.000 0.990 147 D CA 0.933 54.963 54.000 0.050 0.000 0.826 147 D CB -0.704 40.197 40.800 0.169 0.000 0.971 147 D HN 0.066 nan 8.370 nan 0.000 0.453 148 L N 0.491 121.686 121.223 -0.047 0.000 2.083 148 L HA -0.210 4.136 4.340 0.009 0.000 0.209 148 L C 2.400 179.355 176.870 0.142 0.000 1.083 148 L CA 1.188 56.025 54.840 -0.006 0.000 0.752 148 L CB -0.328 41.541 42.059 -0.316 0.000 0.899 148 L HN 0.143 nan 8.230 nan 0.000 0.433 149 Q N -0.980 118.846 119.800 0.042 0.000 2.079 149 Q HA -0.172 4.174 4.340 0.009 0.000 0.200 149 Q C 2.139 178.215 176.000 0.127 0.000 0.974 149 Q CA 1.934 57.829 55.803 0.154 0.000 0.840 149 Q CB -0.202 28.584 28.738 0.081 0.000 0.898 149 Q HN 0.474 nan 8.270 nan 0.000 0.430 150 T N 1.433 115.985 114.554 -0.003 0.000 2.708 150 T HA -0.131 4.225 4.350 0.009 0.000 0.266 150 T C 1.904 176.559 174.700 -0.076 0.000 1.037 150 T CA 1.088 63.130 62.100 -0.096 0.000 1.146 150 T CB -0.223 68.469 68.868 -0.295 0.000 0.865 150 T HN 0.193 nan 8.240 nan 0.000 0.435 151 I N 1.018 121.533 120.570 -0.092 0.000 2.163 151 I HA -0.192 3.984 4.170 0.009 0.000 0.243 151 I C 2.454 178.776 176.117 0.341 0.000 1.085 151 I CA 1.555 62.928 61.300 0.122 0.000 1.347 151 I CB -0.346 37.790 38.000 0.228 0.000 1.044 151 I HN 0.236 nan 8.210 nan 0.000 0.408 152 D N -0.017 120.598 120.400 0.358 0.000 2.117 152 D HA -0.194 4.452 4.640 0.009 0.000 0.198 152 D C 2.270 178.741 176.300 0.285 0.000 0.982 152 D CA 1.074 55.278 54.000 0.340 0.000 0.828 152 D CB 0.136 41.192 40.800 0.427 0.000 0.967 152 D HN 0.170 nan 8.370 nan 0.000 0.464 153 Q N -0.123 119.815 119.800 0.230 0.000 2.124 153 Q HA -0.111 4.235 4.340 0.009 0.000 0.202 153 Q C 2.532 178.612 176.000 0.133 0.000 0.977 153 Q CA 0.709 56.610 55.803 0.164 0.000 0.850 153 Q CB -0.240 28.563 28.738 0.108 0.000 0.901 153 Q HN 0.445 nan 8.270 nan 0.000 0.429 154 L N -1.372 119.939 121.223 0.146 0.000 2.017 154 L HA -0.192 4.153 4.340 0.009 0.000 0.208 154 L C 2.284 179.262 176.870 0.181 0.000 1.073 154 L CA 1.337 56.268 54.840 0.151 0.000 0.745 154 L CB -0.548 41.579 42.059 0.113 0.000 0.894 154 L HN 0.269 nan 8.230 nan 0.000 0.432 155 W N 0.079 121.496 121.300 0.195 0.000 2.338 155 W HA -0.192 4.473 4.660 0.009 0.000 0.304 155 W C 2.444 179.075 176.519 0.185 0.000 1.212 155 W CA 0.914 58.394 57.345 0.226 0.000 1.264 155 W CB -0.406 29.124 29.460 0.116 0.000 1.142 155 W HN 0.026 nan 8.180 nan 0.000 0.512 156 L N -0.319 121.102 121.223 0.330 0.000 2.017 156 L HA -0.231 4.114 4.340 0.009 0.000 0.208 156 L C 2.640 179.640 176.870 0.217 0.000 1.073 156 L CA 1.451 56.435 54.840 0.239 0.000 0.745 156 L CB -1.322 40.931 42.059 0.322 0.000 0.894 156 L HN -0.001 nan 8.230 nan 0.000 0.432 157 A N -0.650 122.217 122.820 0.078 0.000 1.972 157 A HA -0.168 4.158 4.320 0.009 0.000 0.219 157 A C 1.587 178.940 177.584 -0.385 0.000 1.169 157 A CA 1.542 53.453 52.037 -0.210 0.000 0.635 157 A CB -0.487 18.136 19.000 -0.628 0.000 0.810 157 A HN 0.403 nan 8.150 nan 0.000 0.446 158 F N -0.479 119.575 119.950 0.173 0.000 2.654 158 F HA 0.193 4.726 4.527 0.009 0.000 0.303 158 F C 1.529 177.463 175.800 0.224 0.000 1.099 158 F CA 0.201 58.294 58.000 0.154 0.000 1.270 158 F CB 0.374 39.404 39.000 0.050 0.000 1.024 158 F HN 0.212 nan 8.300 nan 0.000 0.548 159 S N -1.233 114.569 115.700 0.170 0.000 2.846 159 S HA 0.262 4.738 4.470 0.009 0.000 0.249 159 S C 0.586 174.961 174.600 -0.374 0.000 1.028 159 S CA -0.176 57.940 58.200 -0.140 0.000 1.043 159 S CB -0.572 62.435 63.200 -0.323 0.000 0.990 159 S HN 0.231 nan 8.310 nan 0.000 0.564 160 L N 0.909 121.972 121.223 -0.267 0.000 3.839 160 L HA -0.257 4.089 4.340 0.009 0.000 0.416 160 L C 1.358 177.390 176.870 -1.396 0.000 1.195 160 L CA 0.415 54.906 54.840 -0.582 0.000 0.946 160 L CB -2.172 39.693 42.059 -0.325 0.000 1.891 160 L HN 0.795 nan 8.230 nan 0.000 0.963 161 G N -0.875 107.101 108.800 -1.373 0.000 2.162 161 G HA2 -0.335 3.630 3.960 0.009 0.000 0.260 161 G HA3 -0.335 3.630 3.960 0.009 0.000 0.260 161 G C 0.920 175.363 174.900 -0.762 0.000 0.976 161 G CA 0.603 44.729 45.100 -1.624 0.000 0.655 161 G HN 0.532 nan 8.290 nan 0.000 0.533 162 R N -1.287 118.841 120.500 -0.621 0.000 2.161 162 R HA 0.293 4.638 4.340 0.009 0.000 0.213 162 R C 0.340 176.558 176.300 -0.136 0.000 1.055 162 R CA 0.709 56.534 56.100 -0.458 0.000 0.996 162 R CB 0.115 30.005 30.300 -0.684 0.000 0.901 162 R HN 0.338 nan 8.270 nan 0.000 0.456 163 F N -0.190 119.711 119.950 -0.082 0.000 2.538 163 F HA 0.677 5.210 4.527 0.011 0.000 0.325 163 F C 0.683 176.463 175.800 -0.033 0.000 1.066 163 F CA -1.572 56.413 58.000 -0.026 0.000 0.946 163 F CB 1.853 40.953 39.000 0.166 0.000 1.199 163 F HN 0.123 nan 8.300 nan 0.000 0.473 164 G N 0.415 109.208 108.800 -0.012 0.000 2.317 164 G HA2 0.022 3.988 3.960 0.009 0.000 0.445 164 G HA3 0.022 3.988 3.960 0.009 0.000 0.445 164 G C -0.810 173.882 174.900 -0.348 0.000 1.486 164 G CA -1.008 43.958 45.100 -0.224 0.000 0.991 164 G HN 0.406 nan 8.290 nan 0.000 0.660 165 Y N 1.050 121.180 120.300 -0.283 0.000 2.224 165 Y HA -0.099 4.457 4.550 0.009 0.000 0.289 165 Y C 3.249 178.746 175.900 -0.672 0.000 1.146 165 Y CA 2.231 60.081 58.100 -0.416 0.000 1.182 165 Y CB -0.463 37.774 38.460 -0.372 0.000 0.983 165 Y HN 0.729 nan 8.280 nan 0.000 0.524 166 S N -1.014 114.280 115.700 -0.677 0.000 2.402 166 S HA -0.115 4.361 4.470 0.009 0.000 0.229 166 S C 2.011 176.464 174.600 -0.245 0.000 1.021 166 S CA 1.135 58.969 58.200 -0.610 0.000 0.974 166 S CB -1.058 61.905 63.200 -0.394 0.000 0.800 166 S HN 0.189 nan 8.310 nan 0.000 0.484 167 V N 2.219 122.034 119.914 -0.165 0.000 2.307 167 V HA -0.180 3.946 4.120 0.009 0.000 0.245 167 V C 2.879 178.925 176.094 -0.080 0.000 1.045 167 V CA 2.045 64.293 62.300 -0.088 0.000 1.024 167 V CB -1.061 30.725 31.823 -0.062 0.000 0.651 167 V HN 0.504 nan 8.190 nan 0.000 0.449 168 Q N -0.215 119.526 119.800 -0.099 0.000 2.096 168 Q HA -0.259 4.086 4.340 0.009 0.000 0.204 168 Q C 2.444 178.438 176.000 -0.010 0.000 0.982 168 Q CA 2.013 57.774 55.803 -0.069 0.000 0.850 168 Q CB -0.338 28.363 28.738 -0.062 0.000 0.901 168 Q HN 0.568 nan 8.270 nan 0.000 0.422 169 R N 0.410 120.883 120.500 -0.046 0.000 2.080 169 R HA -0.196 4.149 4.340 0.009 0.000 0.236 169 R C 2.153 178.521 176.300 0.114 0.000 1.137 169 R CA 1.457 57.596 56.100 0.067 0.000 0.943 169 R CB 0.034 30.312 30.300 -0.036 0.000 0.846 169 R HN 0.214 nan 8.270 nan 0.000 0.431 170 Q N 0.624 120.439 119.800 0.025 0.000 2.084 170 Q HA -0.142 4.203 4.340 0.009 0.000 0.202 170 Q C 2.312 178.311 176.000 -0.001 0.000 0.978 170 Q CA 1.416 57.229 55.803 0.017 0.000 0.844 170 Q CB -0.256 28.484 28.738 0.003 0.000 0.898 170 Q HN 0.445 nan 8.270 nan 0.000 0.426 171 L N -1.240 119.981 121.223 -0.004 0.000 2.093 171 L HA -0.169 4.177 4.340 0.009 0.000 0.208 171 L C 2.246 179.101 176.870 -0.025 0.000 1.085 171 L CA 1.087 55.910 54.840 -0.028 0.000 0.755 171 L CB -0.512 41.523 42.059 -0.040 0.000 0.904 171 L HN 0.291 nan 8.230 nan 0.000 0.435 172 W N 0.982 122.158 121.300 -0.206 0.000 2.355 172 W HA -0.179 4.488 4.660 0.011 0.000 0.309 172 W C 2.211 178.561 176.519 -0.282 0.000 1.206 172 W CA 1.360 58.520 57.345 -0.310 0.000 1.284 172 W CB -0.306 28.939 29.460 -0.358 0.000 1.145 172 W HN -0.055 nan 8.180 nan 0.000 0.502 173 L N 0.338 121.420 121.223 -0.235 0.000 2.083 173 L HA -0.088 4.258 4.340 0.009 0.000 0.209 173 L C 2.590 179.268 176.870 -0.322 0.000 1.083 173 L CA 1.471 56.071 54.840 -0.400 0.000 0.752 173 L CB -1.449 40.509 42.059 -0.168 0.000 0.899 173 L HN 0.225 nan 8.230 nan 0.000 0.433 174 G N -1.667 107.011 108.800 -0.204 0.000 2.534 174 G HA2 -0.160 3.806 3.960 0.009 0.000 0.217 174 G HA3 -0.160 3.806 3.960 0.009 0.000 0.217 174 G C 1.162 175.948 174.900 -0.190 0.000 1.128 174 G CA 0.266 45.267 45.100 -0.163 0.000 0.784 174 G HN 0.420 nan 8.290 nan 0.000 0.542 175 C N 1.074 120.223 119.300 -0.252 0.000 2.559 175 C HA 0.490 4.956 4.460 0.009 0.000 0.300 175 C C 1.999 176.789 174.990 -0.333 0.000 1.288 175 C CA -0.285 58.579 59.018 -0.256 0.000 1.699 175 C CB -1.206 26.386 27.740 -0.247 0.000 1.819 175 C HN 0.695 nan 8.230 nan 0.000 0.600 176 G N 1.365 109.947 108.800 -0.364 0.000 2.225 176 G HA2 -0.334 3.631 3.960 0.009 0.000 0.267 176 G HA3 -0.334 3.631 3.960 0.009 0.000 0.267 176 G C 0.366 174.920 174.900 -0.577 0.000 1.024 176 G CA 0.727 45.593 45.100 -0.389 0.000 0.784 176 G HN 0.728 nan 8.290 nan 0.000 0.507 177 Q N -1.964 117.253 119.800 -0.972 0.000 2.468 177 Q HA -0.236 4.110 4.340 0.009 0.000 0.256 177 Q C 0.401 175.848 176.000 -0.920 0.000 0.984 177 Q CA 1.120 55.961 55.803 -1.603 0.000 1.110 177 Q CB -1.251 26.612 28.738 -1.459 0.000 1.527 177 Q HN 0.762 nan 8.270 nan 0.000 0.535 178 N N -0.437 117.902 118.700 -0.603 0.000 2.414 178 N HA 0.073 4.819 4.740 0.009 0.000 0.256 178 N C 0.207 175.528 175.510 -0.314 0.000 1.029 178 N CA -0.102 52.741 53.050 -0.345 0.000 0.948 178 N CB 0.389 38.745 38.487 -0.217 0.000 1.102 178 N HN 0.225 nan 8.380 nan 0.000 0.496 179 W N 2.473 123.709 121.300 -0.106 0.000 2.363 179 W HA -0.084 4.583 4.660 0.012 0.000 0.296 179 W C 1.735 177.753 176.519 -0.835 0.000 1.212 179 W CA 0.071 57.115 57.345 -0.502 0.000 1.260 179 W CB 0.150 29.433 29.460 -0.295 0.000 1.131 179 W HN 0.515 nan 8.180 nan 0.000 0.530 180 D N 0.003 120.333 120.400 -0.117 0.000 2.117 180 D HA -0.148 4.497 4.640 0.009 0.000 0.197 180 D C 2.095 178.360 176.300 -0.060 0.000 0.987 180 D CA 1.257 55.251 54.000 -0.011 0.000 0.829 180 D CB -0.497 40.361 40.800 0.097 0.000 0.961 180 D HN 0.223 nan 8.370 nan 0.000 0.460 181 R N 0.066 120.503 120.500 -0.104 0.000 2.096 181 R HA -0.113 4.232 4.340 0.009 0.000 0.235 181 R C 2.348 178.586 176.300 -0.103 0.000 1.127 181 R CA 0.475 56.522 56.100 -0.089 0.000 0.968 181 R CB -0.502 29.727 30.300 -0.118 0.000 0.861 181 R HN 0.162 nan 8.270 nan 0.000 0.440 182 L N 0.093 121.186 121.223 -0.218 0.000 2.017 182 L HA -0.125 4.221 4.340 0.009 0.000 0.208 182 L C 1.789 178.633 176.870 -0.045 0.000 1.073 182 L CA 1.684 56.405 54.840 -0.199 0.000 0.745 182 L CB -0.504 41.381 42.059 -0.290 0.000 0.894 182 L HN 0.205 nan 8.230 nan 0.000 0.432 183 W N -0.347 121.050 121.300 0.161 0.000 2.342 183 W HA -0.159 4.507 4.660 0.011 0.000 0.297 183 W C 2.442 179.042 176.519 0.135 0.000 1.213 183 W CA 0.290 57.759 57.345 0.207 0.000 1.251 183 W CB -0.211 29.457 29.460 0.347 0.000 1.136 183 W HN 0.121 nan 8.180 nan 0.000 0.526 184 E N 0.891 121.263 120.200 0.286 0.000 2.072 184 E HA -0.178 4.178 4.350 0.009 0.000 0.190 184 E C 1.825 178.485 176.600 0.100 0.000 0.982 184 E CA 1.183 57.682 56.400 0.165 0.000 0.803 184 E CB -0.445 29.314 29.700 0.099 0.000 0.755 184 E HN 0.172 nan 8.360 nan 0.000 0.453 185 K N 1.493 121.923 120.400 0.050 0.000 2.063 185 K HA -0.107 4.218 4.320 0.009 0.000 0.208 185 K C 2.085 178.692 176.600 0.011 0.000 1.048 185 K CA 1.268 57.559 56.287 0.007 0.000 0.928 185 K CB -0.270 32.210 32.500 -0.034 0.000 0.713 185 K HN 0.269 nan 8.250 nan 0.000 0.442 186 I N -3.663 116.901 120.570 -0.010 0.000 3.875 186 I HA 0.356 4.532 4.170 0.009 0.000 0.329 186 I C 0.639 176.855 176.117 0.165 0.000 1.295 186 I CA 0.342 61.616 61.300 -0.043 0.000 1.129 186 I CB -0.006 37.791 38.000 -0.338 0.000 1.008 186 I HN 0.244 nan 8.210 nan 0.000 0.413 187 G N 1.039 109.974 108.800 0.226 0.000 2.182 187 G HA2 -0.246 3.720 3.960 0.009 0.000 0.248 187 G HA3 -0.246 3.720 3.960 0.009 0.000 0.248 187 G C -0.256 175.018 174.900 0.623 0.000 1.042 187 G CA 0.120 45.429 45.100 0.348 0.000 0.775 187 G HN 0.560 nan 8.290 nan 0.000 0.501 188 W N 0.370 121.865 121.300 0.326 0.000 3.194 188 W HA 0.505 5.171 4.660 0.011 0.000 0.408 188 W C 0.726 177.403 176.519 0.263 0.000 1.072 188 W CA -1.082 56.457 57.345 0.324 0.000 1.953 188 W CB 0.121 29.820 29.460 0.399 0.000 1.091 188 W HN 0.070 nan 8.180 nan 0.000 0.699 189 R N 0.669 121.366 120.500 0.328 0.000 2.599 189 R HA 0.354 4.700 4.340 0.009 0.000 0.295 189 R C -0.703 175.619 176.300 0.036 0.000 0.963 189 R CA -0.965 55.207 56.100 0.120 0.000 0.883 189 R CB 1.759 32.117 30.300 0.096 0.000 1.171 189 R HN -0.114 nan 8.270 nan 0.000 0.450 190 Q N 0.997 120.780 119.800 -0.029 0.000 2.700 190 Q HA 0.397 4.742 4.340 0.009 0.000 0.249 190 Q C 0.528 176.496 176.000 -0.054 0.000 1.033 190 Q CA 0.559 56.335 55.803 -0.045 0.000 0.804 190 Q CB 0.845 29.545 28.738 -0.063 0.000 1.164 190 Q HN 0.928 nan 8.270 nan 0.000 0.500 191 G N 2.740 111.515 108.800 -0.042 0.000 2.601 191 G HA2 -0.402 3.564 3.960 0.009 0.000 0.306 191 G HA3 -0.402 3.564 3.960 0.009 0.000 0.306 191 G C 0.431 175.287 174.900 -0.074 0.000 1.172 191 G CA 0.479 45.552 45.100 -0.046 0.000 0.966 191 G HN 0.532 nan 8.290 nan 0.000 0.542 192 K N 1.572 121.920 120.400 -0.087 0.000 2.372 192 K HA 0.237 4.563 4.320 0.009 0.000 0.200 192 K C 1.105 177.594 176.600 -0.186 0.000 1.022 192 K CA 0.519 56.735 56.287 -0.118 0.000 1.125 192 K CB 0.451 32.903 32.500 -0.081 0.000 0.855 192 K HN 0.734 nan 8.250 nan 0.000 0.524 193 R N -0.963 119.421 120.500 -0.193 0.000 2.905 193 R HA 0.356 4.701 4.340 0.009 0.000 0.260 193 R C -1.155 174.983 176.300 -0.269 0.000 1.086 193 R CA -1.010 54.947 56.100 -0.240 0.000 0.978 193 R CB 0.401 30.646 30.300 -0.090 0.000 1.215 193 R HN -0.113 nan 8.270 nan 0.000 0.480 194 W N 0.887 122.141 121.300 -0.076 0.000 2.137 194 W HA 0.265 4.931 4.660 0.010 0.000 0.344 194 W C -1.895 174.553 176.519 -0.119 0.000 1.286 194 W CA -1.560 55.723 57.345 -0.104 0.000 1.240 194 W CB 0.124 29.511 29.460 -0.122 0.000 1.141 194 W HN 0.334 nan 8.180 nan 0.000 0.579 195 P HA 0.031 nan 4.420 nan 0.000 0.272 195 P C -0.542 176.721 177.300 -0.062 0.000 1.223 195 P CA -0.406 62.568 63.100 -0.210 0.000 0.784 195 P CB 0.497 31.714 31.700 -0.805 0.000 0.923 196 R N 2.436 122.919 120.500 -0.028 0.000 2.347 196 R HA 0.161 4.507 4.340 0.009 0.000 0.304 196 R C -0.792 175.672 176.300 0.273 0.000 1.072 196 R CA -0.329 55.839 56.100 0.113 0.000 0.980 196 R CB -0.102 30.238 30.300 0.067 0.000 0.986 196 R HN 0.467 nan 8.270 nan 0.000 0.448 197 Y N 7.238 127.704 120.300 0.277 0.000 2.313 197 Y HA 0.312 4.867 4.550 0.009 0.000 0.332 197 Y C -1.632 174.393 175.900 0.207 0.000 1.071 197 Y CA -1.955 56.356 58.100 0.352 0.000 1.169 197 Y CB 1.511 40.062 38.460 0.153 0.000 1.192 197 Y HN 0.591 nan 8.280 nan 0.000 0.487 198 P HA -0.015 nan 4.420 nan 0.000 0.259 198 P C 0.254 177.736 177.300 0.304 0.000 1.233 198 P CA 0.533 63.385 63.100 -0.413 0.000 0.827 198 P CB 0.287 31.517 31.700 -0.783 0.000 1.154 199 N N 1.311 120.102 118.700 0.153 0.000 2.364 199 N HA -0.162 4.584 4.740 0.009 0.000 0.183 199 N C 1.072 176.676 175.510 0.158 0.000 1.022 199 N CA 1.047 54.200 53.050 0.172 0.000 0.883 199 N CB -0.583 37.951 38.487 0.079 0.000 0.965 199 N HN 0.322 nan 8.380 nan 0.000 0.438 200 E N -0.857 119.393 120.200 0.084 0.000 2.474 200 E HA 0.163 4.519 4.350 0.009 0.000 0.195 200 E C -0.456 175.984 176.600 -0.266 0.000 1.039 200 E CA -0.301 56.042 56.400 -0.096 0.000 0.881 200 E CB 0.147 29.742 29.700 -0.175 0.000 0.970 200 E HN 0.216 nan 8.360 nan 0.000 0.486 201 F N 0.462 120.403 119.950 -0.015 0.000 2.368 201 F HA 0.354 4.886 4.527 0.009 0.000 0.315 201 F C 0.609 176.177 175.800 -0.387 0.000 1.145 201 F CA -0.713 57.171 58.000 -0.193 0.000 1.095 201 F CB 0.773 39.444 39.000 -0.550 0.000 1.286 201 F HN -0.211 nan 8.300 nan 0.000 0.530 202 I N 1.118 121.595 120.570 -0.155 0.000 2.359 202 I HA 0.108 4.284 4.170 0.009 0.000 0.284 202 I C -1.116 174.870 176.117 -0.218 0.000 1.018 202 I CA -0.193 60.982 61.300 -0.207 0.000 1.173 202 I CB 0.785 38.630 38.000 -0.259 0.000 1.326 202 I HN 0.621 nan 8.210 nan 0.000 0.462 203 W N 5.746 127.200 121.300 0.257 0.000 2.676 203 W HA 0.229 4.894 4.660 0.009 0.000 0.430 203 W C -0.071 176.680 176.519 0.387 0.000 0.690 203 W CA -0.453 57.077 57.345 0.308 0.000 2.297 203 W CB 0.035 29.662 29.460 0.279 0.000 1.361 203 W HN 0.504 nan 8.180 nan 0.000 0.800 204 D N -2.673 117.965 120.400 0.397 0.000 2.692 204 D HA 0.142 4.788 4.640 0.009 0.000 0.303 204 D C 0.231 176.634 176.300 0.171 0.000 1.278 204 D CA -0.831 53.386 54.000 0.361 0.000 0.852 204 D CB 0.599 41.593 40.800 0.324 0.000 1.375 204 D HN -0.103 nan 8.370 nan 0.000 0.453 205 L N 0.421 121.702 121.223 0.096 0.000 2.610 205 L HA 0.021 4.366 4.340 0.009 0.000 0.232 205 L C 1.838 178.677 176.870 -0.050 0.000 1.149 205 L CA 0.992 55.780 54.840 -0.086 0.000 0.872 205 L CB -0.588 41.413 42.059 -0.097 0.000 0.992 205 L HN 0.558 nan 8.230 nan 0.000 0.447 206 S N -0.260 115.452 115.700 0.020 0.000 2.515 206 S HA 0.076 4.552 4.470 0.009 0.000 0.231 206 S C 1.183 175.770 174.600 -0.021 0.000 0.987 206 S CA 0.121 58.320 58.200 -0.002 0.000 0.936 206 S CB -0.175 63.034 63.200 0.015 0.000 0.766 206 S HN 0.270 nan 8.310 nan 0.000 0.528 207 A N 2.783 125.611 122.820 0.014 0.000 2.466 207 A HA 0.528 4.853 4.320 0.009 0.000 0.238 207 A C -2.259 175.328 177.584 0.005 0.000 1.074 207 A CA -1.307 50.692 52.037 -0.063 0.000 0.774 207 A CB -0.546 18.451 19.000 -0.005 0.000 1.015 207 A HN 0.338 nan 8.150 nan 0.000 0.498 208 P HA 0.079 nan 4.420 nan 0.000 0.267 208 P C -0.365 177.008 177.300 0.122 0.000 1.200 208 P CA 0.095 63.206 63.100 0.018 0.000 0.772 208 P CB 0.336 32.045 31.700 0.015 0.000 0.855 209 R N 1.790 122.318 120.500 0.047 0.000 2.583 209 R HA 0.215 4.561 4.340 0.009 0.000 0.274 209 R C 1.432 177.782 176.300 0.083 0.000 0.998 209 R CA 1.165 57.292 56.100 0.046 0.000 1.081 209 R CB -0.730 29.547 30.300 -0.037 0.000 0.940 209 R HN 0.904 nan 8.270 nan 0.000 0.413 210 G N 1.237 110.119 108.800 0.136 0.000 2.179 210 G HA2 -0.359 3.606 3.960 0.009 0.000 0.260 210 G HA3 -0.359 3.606 3.960 0.009 0.000 0.260 210 G C 0.660 175.562 174.900 0.003 0.000 0.977 210 G CA 0.736 45.853 45.100 0.029 0.000 0.641 210 G HN 0.841 nan 8.290 nan 0.000 0.533 211 H N -0.110 118.967 119.070 0.011 0.000 2.387 211 H HA 0.334 4.896 4.556 0.010 0.000 0.299 211 H C 1.252 176.558 175.328 -0.037 0.000 1.090 211 H CA 2.024 58.087 56.048 0.025 0.000 1.332 211 H CB -0.007 29.769 29.762 0.024 0.000 1.386 211 H HN 0.468 nan 8.280 nan 0.000 0.516 212 L N 0.152 121.072 121.223 -0.505 0.000 2.350 212 L HA 0.420 4.766 4.340 0.009 0.000 0.260 212 L C -2.377 174.022 176.870 -0.784 0.000 1.015 212 L CA -2.571 51.811 54.840 -0.763 0.000 0.821 212 L CB 2.499 43.855 42.059 -1.172 0.000 1.370 212 L HN -0.038 nan 8.230 nan 0.000 0.416 213 P HA 0.189 nan 4.420 nan 0.000 0.274 213 P C -0.887 176.211 177.300 -0.337 0.000 1.246 213 P CA -0.304 62.248 63.100 -0.914 0.000 0.795 213 P CB 0.536 31.603 31.700 -1.055 0.000 1.006 214 L N 0.833 121.857 121.223 -0.331 0.000 2.371 214 L HA 0.324 4.670 4.340 0.009 0.000 0.272 214 L C 0.502 177.202 176.870 -0.285 0.000 1.124 214 L CA 0.280 54.853 54.840 -0.445 0.000 0.816 214 L CB 0.343 41.971 42.059 -0.718 0.000 1.129 214 L HN 0.287 nan 8.230 nan 0.000 0.448 215 T N 1.878 116.249 114.554 -0.305 0.000 2.809 215 T HA 0.166 4.521 4.350 0.009 0.000 0.284 215 T C -0.139 174.285 174.700 -0.460 0.000 0.992 215 T CA -0.606 61.367 62.100 -0.212 0.000 0.957 215 T CB 1.083 69.979 68.868 0.048 0.000 0.942 215 T HN 0.423 nan 8.240 nan 0.000 0.439 216 N N 2.781 121.209 118.700 -0.454 0.000 2.440 216 N HA 0.000 4.746 4.740 0.009 0.000 0.265 216 N C 0.853 176.014 175.510 -0.582 0.000 1.239 216 N CA 0.190 52.901 53.050 -0.565 0.000 0.909 216 N CB 0.786 38.997 38.487 -0.460 0.000 1.066 216 N HN 0.412 nan 8.380 nan 0.000 0.474 217 Q N 3.473 122.755 119.800 -0.863 0.000 2.319 217 Q HA 0.154 4.500 4.340 0.009 0.000 0.202 217 Q C 1.347 176.904 176.000 -0.737 0.000 0.896 217 Q CA 0.049 55.291 55.803 -0.934 0.000 0.942 217 Q CB 0.233 27.952 28.738 -1.698 0.000 1.083 217 Q HN 0.703 nan 8.270 nan 0.000 0.510 218 L N -0.312 120.531 121.223 -0.632 0.000 2.275 218 L HA -0.080 4.265 4.340 0.009 0.000 0.215 218 L C 1.399 178.113 176.870 -0.261 0.000 1.119 218 L CA 1.045 55.658 54.840 -0.378 0.000 0.790 218 L CB -0.032 41.831 42.059 -0.326 0.000 0.919 218 L HN 0.034 nan 8.230 nan 0.000 0.443 219 R N -0.114 120.207 120.500 -0.297 0.000 2.552 219 R HA 0.313 4.658 4.340 0.009 0.000 0.314 219 R C 0.462 176.665 176.300 -0.162 0.000 1.041 219 R CA 0.322 56.281 56.100 -0.234 0.000 1.076 219 R CB 0.603 30.715 30.300 -0.314 0.000 1.290 219 R HN 0.297 nan 8.270 nan 0.000 0.563 220 G N -0.427 108.277 108.800 -0.160 0.000 2.757 220 G HA2 -0.261 3.705 3.960 0.009 0.000 0.638 220 G HA3 -0.261 3.705 3.960 0.009 0.000 0.638 220 G C 0.080 174.873 174.900 -0.178 0.000 1.344 220 G CA -0.424 44.605 45.100 -0.117 0.000 0.855 220 G HN 0.048 nan 8.290 nan 0.000 0.537 221 V N 0.598 120.386 119.914 -0.210 0.000 3.608 221 V HA 0.064 4.189 4.120 0.009 0.000 0.269 221 V C 2.376 178.256 176.094 -0.356 0.000 1.245 221 V CA 2.523 64.594 62.300 -0.382 0.000 1.138 221 V CB -0.226 31.157 31.823 -0.735 0.000 0.841 221 V HN 0.703 nan 8.190 nan 0.000 0.451 222 Q N -0.709 118.951 119.800 -0.234 0.000 2.096 222 Q HA -0.185 4.161 4.340 0.009 0.000 0.204 222 Q C 2.239 178.195 176.000 -0.074 0.000 0.982 222 Q CA 2.047 57.709 55.803 -0.235 0.000 0.850 222 Q CB -0.221 28.312 28.738 -0.342 0.000 0.901 222 Q HN 0.578 nan 8.270 nan 0.000 0.422 223 V N 0.833 120.747 119.914 -0.000 0.000 2.295 223 V HA -0.251 3.874 4.120 0.009 0.000 0.246 223 V C 2.140 178.233 176.094 -0.001 0.000 1.049 223 V CA 1.536 63.874 62.300 0.063 0.000 1.024 223 V CB -0.492 31.357 31.823 0.043 0.000 0.648 223 V HN 0.320 nan 8.190 nan 0.000 0.447 224 L N 0.855 122.033 121.223 -0.076 0.000 2.046 224 L HA -0.170 4.176 4.340 0.009 0.000 0.208 224 L C 2.148 178.978 176.870 -0.066 0.000 1.077 224 L CA 2.358 57.162 54.840 -0.060 0.000 0.747 224 L CB -1.087 40.948 42.059 -0.041 0.000 0.896 224 L HN 0.442 nan 8.230 nan 0.000 0.432 225 N N -0.317 118.296 118.700 -0.145 0.000 2.104 225 N HA -0.196 4.550 4.740 0.009 0.000 0.190 225 N C 1.815 177.354 175.510 0.047 0.000 1.024 225 N CA 1.729 54.772 53.050 -0.011 0.000 0.853 225 N CB -0.260 38.244 38.487 0.028 0.000 1.008 225 N HN 0.480 nan 8.380 nan 0.000 0.424 226 A N 0.329 123.199 122.820 0.084 0.000 1.902 226 A HA -0.063 4.263 4.320 0.009 0.000 0.217 226 A C 2.336 180.024 177.584 0.173 0.000 1.181 226 A CA 1.031 53.167 52.037 0.165 0.000 0.623 226 A CB -0.797 18.352 19.000 0.248 0.000 0.818 226 A HN 0.378 nan 8.150 nan 0.000 0.443 227 L N -0.590 120.697 121.223 0.106 0.000 2.017 227 L HA -0.170 4.176 4.340 0.009 0.000 0.208 227 L C 2.445 179.504 176.870 0.314 0.000 1.073 227 L CA 1.206 56.105 54.840 0.099 0.000 0.745 227 L CB -0.423 41.560 42.059 -0.126 0.000 0.894 227 L HN 0.383 nan 8.230 nan 0.000 0.432 228 L N -0.700 120.629 121.223 0.177 0.000 2.291 228 L HA -0.109 4.237 4.340 0.009 0.000 0.214 228 L C 1.554 178.629 176.870 0.342 0.000 1.120 228 L CA 0.680 55.628 54.840 0.180 0.000 0.799 228 L CB -0.459 41.532 42.059 -0.114 0.000 0.925 228 L HN 0.377 nan 8.230 nan 0.000 0.446 229 N N -1.692 117.177 118.700 0.281 0.000 2.280 229 N HA -0.036 4.710 4.740 0.009 0.000 0.192 229 N C 0.524 176.179 175.510 0.242 0.000 1.109 229 N CA 0.061 53.280 53.050 0.282 0.000 0.855 229 N CB 0.161 38.775 38.487 0.212 0.000 0.974 229 N HN 0.314 nan 8.380 nan 0.000 0.482 230 H N 3.128 122.291 119.070 0.155 0.000 2.897 230 H HA 0.029 4.590 4.556 0.009 0.000 0.347 230 H C -1.314 173.888 175.328 -0.209 0.000 1.068 230 H CA -0.599 55.407 56.048 -0.070 0.000 1.426 230 H CB 1.470 31.120 29.762 -0.187 0.000 1.410 230 H HN 0.013 nan 8.280 nan 0.000 0.597 231 P HA -0.118 nan 4.420 nan 0.000 0.226 231 P C 1.043 178.240 177.300 -0.172 0.000 1.146 231 P CA 1.232 64.202 63.100 -0.217 0.000 0.773 231 P CB -0.063 31.479 31.700 -0.262 0.000 0.772 232 A N -0.470 122.222 122.820 -0.212 0.000 1.978 232 A HA -0.148 4.178 4.320 0.009 0.000 0.220 232 A C 1.881 179.228 177.584 -0.394 0.000 1.170 232 A CA 1.229 52.959 52.037 -0.512 0.000 0.636 232 A CB -1.766 16.561 19.000 -1.123 0.000 0.810 232 A HN 0.328 nan 8.150 nan 0.000 0.448 233 W N -0.306 121.095 121.300 0.169 0.000 3.139 233 W HA 0.124 4.789 4.660 0.009 0.000 0.260 233 W C 1.536 178.120 176.519 0.108 0.000 1.312 233 W CA 0.736 58.162 57.345 0.135 0.000 1.606 233 W CB 0.066 29.613 29.460 0.145 0.000 1.118 233 W HN 0.410 nan 8.180 nan 0.000 0.675 234 T N -3.335 111.334 114.554 0.192 0.000 3.170 234 T HA 0.600 4.955 4.350 0.009 0.000 0.288 234 T C 0.582 175.327 174.700 0.075 0.000 0.992 234 T CA -0.192 61.989 62.100 0.134 0.000 0.909 234 T CB -0.346 68.590 68.868 0.114 0.000 1.133 234 T HN -0.029 nan 8.240 nan 0.000 0.530 235 A N 0.000 122.851 122.820 0.052 0.000 2.254 235 A HA 0.000 4.326 4.320 0.009 0.000 0.244 235 A CA 0.000 52.053 52.037 0.026 0.000 0.836 235 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486