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 2htb_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMINKIFAL PVIEQLTPVL SRRQLDDLDL IVVDHPQVKA SFALQGAHLL DATA SEQUENCE SWKPVGEEEV LWLSNNTPFK TGVALRGGVP ICWPWFGPAA QQGLPSHGFA DATA SEQUENCE RNLPWALKAH NEDDNGVMLT FELQSSEATR KYWPHDFTLL ARFKVGKTCE DATA SEQUENCE IELEAHGEFA TTSALHSYFN VGDIANVKVS GLGDRFIDKV NDAKEGVLTD DATA SEQUENCE GIQTFPDRTD RVYLNPEACS VIHDATLNRT IDVVHHHHLN VVGWNPGPAL DATA SEQUENCE SVSMGDMPDD GYKTFVCVET VYATAPQQAT EEKPSRLAQT ICVAKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.634 174.600 0.057 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 0 H N 1.928 120.966 119.070 -0.055 0.000 3.167 0 H HA 0.228 4.784 4.556 -0.000 0.000 0.306 0 H C 1.032 176.311 175.328 -0.081 0.000 0.965 0 H CA 0.825 56.826 56.048 -0.079 0.000 1.408 0 H CB 0.850 30.570 29.762 -0.070 0.000 1.406 0 H HN 0.549 nan 8.280 nan 0.000 0.576 1 M N 4.674 124.251 119.600 -0.039 0.000 2.229 1 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 1 M C 1.553 177.775 176.300 -0.131 0.000 1.063 1 M CA 1.381 56.623 55.300 -0.098 0.000 1.114 1 M CB -0.287 32.238 32.600 -0.126 0.000 1.387 1 M HN 0.714 nan 8.290 nan 0.000 0.420 2 I N 0.025 120.448 120.570 -0.245 0.000 2.163 2 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 2 I C 1.870 177.992 176.117 0.008 0.000 1.081 2 I CA 0.941 62.136 61.300 -0.175 0.000 1.353 2 I CB -0.749 37.013 38.000 -0.397 0.000 1.054 2 I HN 0.291 nan 8.210 nan 0.000 0.407 3 N N 1.538 120.213 118.700 -0.042 0.000 2.091 3 N HA -0.263 4.477 4.740 -0.000 0.000 0.193 3 N C 2.027 177.569 175.510 0.054 0.000 1.021 3 N CA 2.306 55.388 53.050 0.053 0.000 0.862 3 N CB -0.758 37.765 38.487 0.061 0.000 1.018 3 N HN 0.410 nan 8.380 nan 0.000 0.429 4 K N 1.533 121.930 120.400 -0.005 0.000 2.044 4 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 4 K C 2.228 178.780 176.600 -0.079 0.000 1.049 4 K CA 1.553 57.808 56.287 -0.053 0.000 0.927 4 K CB -1.181 31.260 32.500 -0.099 0.000 0.713 4 K HN 0.257 nan 8.250 nan 0.000 0.443 5 I N -0.825 119.692 120.570 -0.089 0.000 2.127 5 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 5 I C 2.405 178.409 176.117 -0.188 0.000 1.075 5 I CA 1.527 62.729 61.300 -0.163 0.000 1.334 5 I CB -0.324 37.583 38.000 -0.156 0.000 1.040 5 I HN 0.274 nan 8.210 nan 0.000 0.405 6 F N 0.854 120.749 119.950 -0.092 0.000 2.408 6 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 6 F C 2.408 178.175 175.800 -0.054 0.000 1.090 6 F CA 0.958 58.921 58.000 -0.061 0.000 1.427 6 F CB -0.790 38.180 39.000 -0.049 0.000 1.070 6 F HN 0.015 nan 8.300 nan 0.000 0.549 7 A N -0.531 122.326 122.820 0.061 0.000 2.123 7 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 7 A C 1.005 178.567 177.584 -0.037 0.000 1.152 7 A CA 0.159 52.205 52.037 0.014 0.000 0.728 7 A CB -0.472 18.531 19.000 0.005 0.000 0.814 7 A HN 0.043 nan 8.150 nan 0.000 0.464 8 L N 0.994 122.167 121.223 -0.084 0.000 2.483 8 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 8 L C -1.746 175.074 176.870 -0.083 0.000 1.220 8 L CA -1.637 53.142 54.840 -0.101 0.000 0.833 8 L CB -0.332 41.638 42.059 -0.148 0.000 1.102 8 L HN 0.173 nan 8.230 nan 0.000 0.490 9 P HA 0.167 nan 4.420 nan 0.000 0.278 9 P C -0.863 176.399 177.300 -0.064 0.000 1.266 9 P CA -0.498 62.569 63.100 -0.056 0.000 0.807 9 P CB 0.796 32.470 31.700 -0.043 0.000 1.094 10 V N 2.454 122.337 119.914 -0.052 0.000 2.432 10 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 10 V C 1.727 177.796 176.094 -0.042 0.000 1.046 10 V CA 0.263 62.532 62.300 -0.051 0.000 0.945 10 V CB 0.216 32.015 31.823 -0.039 0.000 0.992 10 V HN 0.443 nan 8.190 nan 0.000 0.471 11 I N 3.127 123.670 120.570 -0.045 0.000 2.731 11 I HA 0.150 4.320 4.170 -0.000 0.000 0.260 11 I C 0.645 176.744 176.117 -0.030 0.000 1.138 11 I CA 0.743 62.022 61.300 -0.034 0.000 1.461 11 I CB 0.351 38.331 38.000 -0.033 0.000 1.128 11 I HN 0.607 nan 8.210 nan 0.000 0.438 12 E N 0.895 121.073 120.200 -0.037 0.000 2.256 12 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 12 E C -0.969 175.606 176.600 -0.042 0.000 0.877 12 E CA -0.618 55.761 56.400 -0.035 0.000 0.757 12 E CB 2.086 31.765 29.700 -0.035 0.000 1.183 12 E HN -0.064 nan 8.360 nan 0.000 0.418 13 Q N 3.011 122.791 119.800 -0.033 0.000 2.406 13 Q HA 0.166 4.506 4.340 -0.000 0.000 0.242 13 Q C -0.100 175.878 176.000 -0.037 0.000 1.036 13 Q CA -0.008 55.776 55.803 -0.032 0.000 0.904 13 Q CB 0.526 29.253 28.738 -0.018 0.000 1.244 13 Q HN 0.570 nan 8.270 nan 0.000 0.478 14 L N 1.829 123.011 121.223 -0.067 0.000 2.072 14 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 14 L C 1.164 178.016 176.870 -0.031 0.000 1.079 14 L CA 1.393 56.181 54.840 -0.087 0.000 0.752 14 L CB -0.632 41.287 42.059 -0.233 0.000 0.906 14 L HN 0.779 nan 8.230 nan 0.000 0.436 15 T N -6.919 107.620 114.554 -0.024 0.000 2.754 15 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 15 T C -2.429 172.282 174.700 0.018 0.000 1.205 15 T CA -1.424 60.689 62.100 0.022 0.000 1.009 15 T CB 1.312 70.215 68.868 0.058 0.000 1.368 15 T HN -0.328 nan 8.240 nan 0.000 0.509 16 P HA 0.018 nan 4.420 nan 0.000 0.223 16 P C 1.409 178.731 177.300 0.035 0.000 1.144 16 P CA 1.016 64.131 63.100 0.025 0.000 0.783 16 P CB -0.123 31.590 31.700 0.022 0.000 0.771 17 V N -6.237 113.713 119.914 0.059 0.000 3.604 17 V HA 0.261 4.381 4.120 -0.000 0.000 0.277 17 V C 0.566 176.702 176.094 0.070 0.000 1.399 17 V CA 0.164 62.519 62.300 0.091 0.000 1.034 17 V CB -0.381 31.547 31.823 0.176 0.000 0.824 17 V HN -0.129 nan 8.190 nan 0.000 0.439 18 L N 2.979 124.213 121.223 0.019 0.000 2.272 18 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 18 L C 0.104 176.935 176.870 -0.065 0.000 1.032 18 L CA 0.060 54.876 54.840 -0.040 0.000 0.810 18 L CB 1.740 43.718 42.059 -0.134 0.000 1.205 18 L HN 0.570 nan 8.230 nan 0.000 0.422 19 S N 3.875 119.536 115.700 -0.065 0.000 2.671 19 S HA 0.657 5.127 4.470 -0.000 0.000 0.299 19 S C -0.660 173.891 174.600 -0.083 0.000 1.116 19 S CA -1.011 57.144 58.200 -0.075 0.000 0.912 19 S CB 2.476 65.637 63.200 -0.065 0.000 1.130 19 S HN 0.619 nan 8.310 nan 0.000 0.501 20 R N 0.252 120.708 120.500 -0.072 0.000 2.540 20 R HA 0.674 5.014 4.340 -0.000 0.000 0.287 20 R C -0.547 175.712 176.300 -0.067 0.000 0.980 20 R CA -0.576 55.488 56.100 -0.060 0.000 0.966 20 R CB 0.872 31.147 30.300 -0.043 0.000 1.106 20 R HN 0.853 nan 8.270 nan 0.000 0.480 21 R N 1.616 122.072 120.500 -0.073 0.000 2.870 21 R HA 0.314 4.654 4.340 -0.000 0.000 0.262 21 R C -1.288 174.964 176.300 -0.079 0.000 1.112 21 R CA -1.015 55.032 56.100 -0.089 0.000 0.976 21 R CB 1.910 32.129 30.300 -0.135 0.000 1.261 21 R HN 0.509 nan 8.270 nan 0.000 0.453 22 Q N 1.120 120.863 119.800 -0.095 0.000 2.289 22 Q HA 0.413 4.753 4.340 -0.000 0.000 0.270 22 Q C -1.951 173.967 176.000 -0.136 0.000 1.038 22 Q CA -0.782 54.969 55.803 -0.087 0.000 0.812 22 Q CB 2.396 31.101 28.738 -0.055 0.000 1.300 22 Q HN 0.284 nan 8.270 nan 0.000 0.427 23 L N 4.566 125.686 121.223 -0.171 0.000 2.427 23 L HA 0.365 4.705 4.340 -0.000 0.000 0.264 23 L C -0.086 176.683 176.870 -0.168 0.000 0.989 23 L CA 0.525 55.190 54.840 -0.292 0.000 0.865 23 L CB 0.693 42.338 42.059 -0.689 0.000 1.209 23 L HN 0.862 nan 8.230 nan 0.000 0.430 24 D N 1.717 122.061 120.400 -0.094 0.000 4.352 24 D HA -0.291 4.349 4.640 -0.000 0.000 0.135 24 D C 0.275 176.587 176.300 0.020 0.000 0.758 24 D CA 2.036 56.028 54.000 -0.014 0.000 1.133 24 D CB -0.189 40.635 40.800 0.040 0.000 0.571 24 D HN 0.644 nan 8.370 nan 0.000 0.555 25 D N 0.531 120.971 120.400 0.066 0.000 2.323 25 D HA 0.179 4.819 4.640 -0.000 0.000 0.209 25 D C 0.377 176.718 176.300 0.068 0.000 0.973 25 D CA 0.453 54.488 54.000 0.060 0.000 0.874 25 D CB 0.135 40.972 40.800 0.062 0.000 0.930 25 D HN 0.230 nan 8.370 nan 0.000 0.521 26 L N 1.491 122.773 121.223 0.099 0.000 2.313 26 L HA 0.274 4.614 4.340 -0.000 0.000 0.283 26 L C -0.124 176.785 176.870 0.065 0.000 1.013 26 L CA -0.946 53.961 54.840 0.112 0.000 0.816 26 L CB 1.799 43.990 42.059 0.219 0.000 1.236 26 L HN -0.304 nan 8.230 nan 0.000 0.419 27 D N 4.124 124.555 120.400 0.052 0.000 2.424 27 D HA 0.402 5.042 4.640 -0.000 0.000 0.244 27 D C -0.231 176.094 176.300 0.043 0.000 1.134 27 D CA 0.425 54.445 54.000 0.034 0.000 0.881 27 D CB 1.362 42.188 40.800 0.044 0.000 1.191 27 D HN 0.238 nan 8.370 nan 0.000 0.445 28 L N 1.665 122.895 121.223 0.012 0.000 2.333 28 L HA 0.514 4.854 4.340 -0.000 0.000 0.263 28 L C -0.370 176.507 176.870 0.012 0.000 1.014 28 L CA -1.096 53.754 54.840 0.018 0.000 0.820 28 L CB 2.075 44.111 42.059 -0.037 0.000 1.352 28 L HN 0.091 nan 8.230 nan 0.000 0.421 29 I N 2.539 123.150 120.570 0.067 0.000 2.382 29 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 29 I C -0.355 175.812 176.117 0.084 0.000 1.002 29 I CA -0.493 60.835 61.300 0.047 0.000 1.135 29 I CB 1.789 39.814 38.000 0.043 0.000 1.288 29 I HN 0.190 nan 8.210 nan 0.000 0.448 30 V N 6.871 126.768 119.914 -0.028 0.000 2.628 30 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 30 V C -0.006 176.097 176.094 0.015 0.000 1.045 30 V CA -0.782 61.461 62.300 -0.095 0.000 0.905 30 V CB 2.747 34.349 31.823 -0.369 0.000 0.997 30 V HN 0.410 nan 8.190 nan 0.000 0.436 31 V N 2.938 122.937 119.914 0.143 0.000 2.334 31 V HA 0.422 4.542 4.120 -0.000 0.000 0.281 31 V C -0.632 175.664 176.094 0.336 0.000 1.016 31 V CA -0.306 62.131 62.300 0.229 0.000 0.832 31 V CB 1.489 33.486 31.823 0.291 0.000 0.999 31 V HN 0.895 nan 8.190 nan 0.000 0.439 32 D N 3.330 123.890 120.400 0.268 0.000 2.458 32 D HA 0.293 4.933 4.640 -0.000 0.000 0.258 32 D C -0.555 175.883 176.300 0.230 0.000 1.134 32 D CA -0.173 53.998 54.000 0.284 0.000 0.915 32 D CB 0.488 41.426 40.800 0.230 0.000 1.028 32 D HN 0.750 nan 8.370 nan 0.000 0.508 33 H N 1.475 120.621 119.070 0.126 0.000 2.670 33 H HA 0.467 5.023 4.556 -0.000 0.000 0.361 33 H C -1.815 173.555 175.328 0.071 0.000 1.169 33 H CA -1.880 54.225 56.048 0.095 0.000 1.198 33 H CB 2.130 31.959 29.762 0.112 0.000 1.700 33 H HN 0.010 nan 8.280 nan 0.000 0.542 34 P HA -0.159 nan 4.420 nan 0.000 0.216 34 P C 0.930 178.305 177.300 0.126 0.000 1.150 34 P CA 1.114 64.177 63.100 -0.062 0.000 0.837 34 P CB 0.354 31.941 31.700 -0.188 0.000 0.786 35 Q N -0.951 119.093 119.800 0.406 0.000 2.398 35 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 35 Q C 0.352 176.479 176.000 0.212 0.000 0.932 35 Q CA 0.651 56.631 55.803 0.295 0.000 0.916 35 Q CB 0.294 29.224 28.738 0.320 0.000 1.024 35 Q HN 0.193 nan 8.270 nan 0.000 0.504 36 V N -1.254 118.818 119.914 0.263 0.000 2.891 36 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 36 V C -0.818 175.382 176.094 0.177 0.000 1.171 36 V CA -1.177 61.225 62.300 0.171 0.000 0.943 36 V CB 2.294 34.250 31.823 0.220 0.000 1.037 36 V HN -0.165 nan 8.190 nan 0.000 0.427 37 K N 2.065 122.511 120.400 0.078 0.000 2.274 37 K HA 0.914 5.234 4.320 -0.000 0.000 0.262 37 K C -0.420 176.301 176.600 0.201 0.000 0.961 37 K CA -0.274 56.076 56.287 0.105 0.000 0.833 37 K CB 2.158 34.502 32.500 -0.259 0.000 1.102 37 K HN 1.151 nan 8.250 nan 0.000 0.436 38 A N 1.354 124.425 122.820 0.420 0.000 2.587 38 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 38 A C -1.276 176.499 177.584 0.318 0.000 1.087 38 A CA -0.781 51.464 52.037 0.347 0.000 0.692 38 A CB 1.665 20.849 19.000 0.307 0.000 1.291 38 A HN 0.629 nan 8.150 nan 0.000 0.407 39 S N -0.164 115.547 115.700 0.019 0.000 2.540 39 S HA 0.898 5.368 4.470 -0.000 0.000 0.275 39 S C -1.174 173.219 174.600 -0.345 0.000 1.123 39 S CA -0.552 57.619 58.200 -0.048 0.000 0.907 39 S CB 0.997 64.157 63.200 -0.066 0.000 1.081 39 S HN 0.648 nan 8.310 nan 0.000 0.476 40 F N 0.379 120.259 119.950 -0.116 0.000 2.593 40 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 40 F C 0.306 176.021 175.800 -0.142 0.000 1.060 40 F CA -1.003 56.884 58.000 -0.188 0.000 0.940 40 F CB 1.973 40.824 39.000 -0.247 0.000 1.268 40 F HN 0.925 nan 8.300 nan 0.000 0.475 41 A N 1.906 124.732 122.820 0.010 0.000 2.303 41 A HA 0.600 4.920 4.320 -0.000 0.000 0.320 41 A C 0.601 178.134 177.584 -0.084 0.000 1.192 41 A CA -0.544 51.488 52.037 -0.010 0.000 0.821 41 A CB 0.598 19.564 19.000 -0.058 0.000 1.188 41 A HN 0.947 nan 8.150 nan 0.000 0.492 42 L N 0.957 122.179 121.223 -0.001 0.000 2.129 42 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 42 L C 1.775 178.669 176.870 0.040 0.000 1.087 42 L CA 1.150 56.011 54.840 0.035 0.000 0.757 42 L CB -0.218 41.934 42.059 0.156 0.000 0.896 42 L HN 0.873 nan 8.230 nan 0.000 0.434 43 Q N 0.316 120.148 119.800 0.054 0.000 2.271 43 Q HA 0.164 4.503 4.340 -0.000 0.000 0.273 43 Q C 1.044 177.056 176.000 0.020 0.000 1.051 43 Q CA 0.664 56.527 55.803 0.101 0.000 0.901 43 Q CB 0.547 29.328 28.738 0.073 0.000 1.174 43 Q HN 0.360 nan 8.270 nan 0.000 0.385 44 G N 3.297 112.166 108.800 0.115 0.000 2.175 44 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.265 44 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.265 44 G C 0.595 175.050 174.900 -0.742 0.000 0.979 44 G CA 0.281 45.341 45.100 -0.068 0.000 0.663 44 G HN 1.843 nan 8.290 nan 0.000 0.533 45 A N -1.360 120.778 122.820 -1.138 0.000 2.624 45 A HA -0.250 4.070 4.320 -0.000 0.000 0.302 45 A C 0.438 177.566 177.584 -0.760 0.000 1.504 45 A CA 2.276 53.444 52.037 -1.448 0.000 0.804 45 A CB -2.111 15.611 19.000 -2.131 0.000 1.020 45 A HN 2.104 nan 8.150 nan 0.000 0.444 46 H N -0.771 117.971 119.070 -0.546 0.000 2.705 46 H HA 0.518 5.074 4.556 -0.000 0.000 0.291 46 H C 0.340 175.452 175.328 -0.360 0.000 1.085 46 H CA -0.657 55.189 56.048 -0.338 0.000 1.357 46 H CB 0.432 30.030 29.762 -0.275 0.000 1.419 46 H HN 0.526 nan 8.280 nan 0.000 0.462 47 L N 7.235 128.321 121.223 -0.228 0.000 2.433 47 L HA -0.017 4.323 4.340 -0.000 0.000 0.275 47 L C 0.366 177.090 176.870 -0.243 0.000 1.128 47 L CA 0.017 54.491 54.840 -0.610 0.000 0.875 47 L CB 0.429 42.164 42.059 -0.540 0.000 1.171 47 L HN 0.888 nan 8.230 nan 0.000 0.463 48 L N 3.500 124.528 121.223 -0.325 0.000 2.168 48 L HA 0.066 4.406 4.340 -0.000 0.000 0.203 48 L C 0.804 177.584 176.870 -0.151 0.000 1.078 48 L CA 0.454 55.172 54.840 -0.203 0.000 0.780 48 L CB -0.072 41.887 42.059 -0.167 0.000 0.939 48 L HN 0.727 nan 8.230 nan 0.000 0.451 49 S N -2.479 113.138 115.700 -0.138 0.000 2.556 49 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 49 S C -1.936 172.723 174.600 0.099 0.000 1.135 49 S CA -0.695 57.491 58.200 -0.024 0.000 0.858 49 S CB 2.105 65.296 63.200 -0.014 0.000 1.114 49 S HN 0.188 nan 8.310 nan 0.000 0.468 50 W N 2.406 123.656 121.300 -0.082 0.000 2.934 50 W HA 0.639 5.299 4.660 -0.000 0.000 0.333 50 W C -1.653 174.853 176.519 -0.022 0.000 1.035 50 W CA -0.668 56.649 57.345 -0.046 0.000 1.256 50 W CB 1.214 30.660 29.460 -0.023 0.000 1.306 50 W HN 0.897 nan 8.180 nan 0.000 0.430 51 K N 8.487 128.574 120.400 -0.521 0.000 2.616 51 K HA 0.446 4.766 4.320 -0.000 0.000 0.241 51 K C -2.567 173.675 176.600 -0.596 0.000 0.961 51 K CA -1.761 54.162 56.287 -0.606 0.000 0.942 51 K CB 1.857 34.146 32.500 -0.353 0.000 1.153 51 K HN 0.079 nan 8.250 nan 0.000 0.452 52 P HA -0.011 nan 4.420 nan 0.000 0.277 52 P C -0.159 177.016 177.300 -0.208 0.000 1.240 52 P CA -0.526 62.361 63.100 -0.356 0.000 0.798 52 P CB 1.246 32.742 31.700 -0.341 0.000 0.979 53 V N 2.715 122.581 119.914 -0.080 0.000 2.617 53 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 53 V C 1.529 177.582 176.094 -0.068 0.000 1.040 53 V CA 2.220 64.485 62.300 -0.058 0.000 1.149 53 V CB -0.602 31.219 31.823 -0.003 0.000 0.914 53 V HN 1.040 nan 8.190 nan 0.000 0.487 54 G N 4.365 113.119 108.800 -0.076 0.000 2.175 54 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 54 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 54 G C 0.035 174.884 174.900 -0.085 0.000 0.982 54 G CA 0.247 45.308 45.100 -0.066 0.000 0.641 54 G HN 0.713 nan 8.290 nan 0.000 0.527 55 E N 0.679 120.802 120.200 -0.129 0.000 2.264 55 E HA 0.465 4.815 4.350 -0.000 0.000 0.260 55 E C 0.056 176.576 176.600 -0.132 0.000 0.961 55 E CA -0.804 55.515 56.400 -0.134 0.000 0.834 55 E CB 0.972 30.560 29.700 -0.187 0.000 1.230 55 E HN 0.453 nan 8.360 nan 0.000 0.412 56 E N 1.268 121.410 120.200 -0.098 0.000 2.392 56 E HA 0.031 4.381 4.350 -0.000 0.000 0.259 56 E C -0.104 176.426 176.600 -0.117 0.000 1.108 56 E CA -0.231 56.123 56.400 -0.078 0.000 0.916 56 E CB 0.461 30.145 29.700 -0.027 0.000 0.989 56 E HN 0.257 nan 8.360 nan 0.000 0.432 57 E N 1.335 121.480 120.200 -0.092 0.000 3.131 57 E HA -0.095 4.255 4.350 -0.000 0.000 0.258 57 E C 0.888 177.486 176.600 -0.003 0.000 0.901 57 E CA 0.232 56.583 56.400 -0.081 0.000 0.964 57 E CB 0.241 29.930 29.700 -0.019 0.000 0.903 57 E HN 0.277 nan 8.360 nan 0.000 0.537 58 V N 4.125 124.028 119.914 -0.018 0.000 2.535 58 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 58 V C 1.253 177.547 176.094 0.333 0.000 1.045 58 V CA 0.998 63.403 62.300 0.176 0.000 1.058 58 V CB -0.123 31.827 31.823 0.212 0.000 0.689 58 V HN 0.426 nan 8.190 nan 0.000 0.461 59 L N -1.237 120.132 121.223 0.243 0.000 2.343 59 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 59 L C -0.622 176.367 176.870 0.199 0.000 1.056 59 L CA -0.389 54.564 54.840 0.187 0.000 0.804 59 L CB 1.171 43.289 42.059 0.099 0.000 1.203 59 L HN 0.331 nan 8.230 nan 0.000 0.440 60 W N 3.850 125.173 121.300 0.038 0.000 2.417 60 W HA 0.591 5.251 4.660 -0.000 0.000 0.317 60 W C -1.375 175.070 176.519 -0.122 0.000 1.121 60 W CA -0.528 56.828 57.345 0.019 0.000 1.208 60 W CB 1.193 30.711 29.460 0.097 0.000 1.253 60 W HN 0.232 nan 8.180 nan 0.000 0.533 61 L N 5.631 126.362 121.223 -0.820 0.000 2.408 61 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 61 L C -0.188 175.810 176.870 -1.454 0.000 0.986 61 L CA -0.417 53.881 54.840 -0.904 0.000 0.820 61 L CB 2.064 43.834 42.059 -0.480 0.000 1.303 61 L HN 0.348 nan 8.230 nan 0.000 0.411 62 S N 2.829 117.753 115.700 -1.293 0.000 2.516 62 S HA 0.142 4.611 4.470 -0.000 0.000 0.282 62 S C 1.047 175.405 174.600 -0.403 0.000 1.286 62 S CA -0.328 57.333 58.200 -0.898 0.000 1.066 62 S CB 0.113 63.116 63.200 -0.328 0.000 0.884 62 S HN 0.750 nan 8.310 nan 0.000 0.491 63 N N 4.297 122.850 118.700 -0.246 0.000 2.519 63 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 63 N C 0.520 176.010 175.510 -0.033 0.000 1.062 63 N CA 0.782 53.776 53.050 -0.094 0.000 0.910 63 N CB -0.195 38.279 38.487 -0.023 0.000 0.958 63 N HN 0.525 nan 8.380 nan 0.000 0.445 64 N N -0.804 117.884 118.700 -0.020 0.000 2.197 64 N HA -0.010 4.730 4.740 -0.000 0.000 0.201 64 N C -0.169 175.348 175.510 0.013 0.000 1.148 64 N CA 0.075 53.138 53.050 0.022 0.000 0.883 64 N CB 0.476 38.999 38.487 0.060 0.000 1.012 64 N HN -0.016 nan 8.380 nan 0.000 0.507 65 T N 2.042 116.574 114.554 -0.036 0.000 2.928 65 T HA 0.165 4.515 4.350 -0.000 0.000 0.305 65 T C -2.535 172.144 174.700 -0.034 0.000 1.035 65 T CA -1.172 60.877 62.100 -0.085 0.000 1.145 65 T CB 0.503 69.230 68.868 -0.236 0.000 0.963 65 T HN -0.039 nan 8.240 nan 0.000 0.545 66 P HA 0.246 nan 4.420 nan 0.000 0.272 66 P C -0.855 176.397 177.300 -0.080 0.000 1.223 66 P CA -0.224 62.877 63.100 0.001 0.000 0.784 66 P CB 0.222 31.910 31.700 -0.020 0.000 0.923 67 F N 2.019 121.929 119.950 -0.066 0.000 2.366 67 F HA 0.381 4.908 4.527 -0.000 0.000 0.328 67 F C 0.693 176.465 175.800 -0.046 0.000 1.180 67 F CA -0.231 57.725 58.000 -0.073 0.000 1.232 67 F CB 0.557 39.507 39.000 -0.082 0.000 1.513 67 F HN 0.010 nan 8.300 nan 0.000 0.540 68 K N 0.494 120.906 120.400 0.021 0.000 2.378 68 K HA 0.435 4.755 4.320 -0.000 0.000 0.252 68 K C -0.161 176.450 176.600 0.018 0.000 0.931 68 K CA -0.571 55.735 56.287 0.031 0.000 0.794 68 K CB 1.480 33.991 32.500 0.019 0.000 1.181 68 K HN 0.118 nan 8.250 nan 0.000 0.425 69 T N 2.063 116.638 114.554 0.036 0.000 2.800 69 T HA 0.203 4.553 4.350 -0.000 0.000 0.283 69 T C 1.122 175.844 174.700 0.036 0.000 0.999 69 T CA 1.651 63.776 62.100 0.042 0.000 1.176 69 T CB 0.004 68.900 68.868 0.046 0.000 0.973 69 T HN 0.847 nan 8.240 nan 0.000 0.519 70 G N 2.219 111.045 108.800 0.044 0.000 2.176 70 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 70 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 70 G C 0.103 175.020 174.900 0.028 0.000 0.979 70 G CA -0.090 45.039 45.100 0.049 0.000 0.641 70 G HN 0.806 nan 8.290 nan 0.000 0.530 71 V N 1.191 121.106 119.914 0.002 0.000 2.417 71 V HA 0.775 4.895 4.120 -0.000 0.000 0.291 71 V C 0.846 176.911 176.094 -0.049 0.000 1.024 71 V CA -0.487 61.801 62.300 -0.020 0.000 0.861 71 V CB 1.520 33.324 31.823 -0.030 0.000 0.985 71 V HN 1.141 nan 8.190 nan 0.000 0.436 72 A N 5.896 128.696 122.820 -0.033 0.000 2.492 72 A HA 0.483 4.803 4.320 -0.000 0.000 0.254 72 A C -0.081 177.440 177.584 -0.106 0.000 1.091 72 A CA -0.094 51.924 52.037 -0.031 0.000 0.768 72 A CB -0.215 18.782 19.000 -0.005 0.000 1.028 72 A HN 0.823 nan 8.150 nan 0.000 0.498 73 L N 1.975 123.083 121.223 -0.192 0.000 2.426 73 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 73 L C 0.980 177.673 176.870 -0.294 0.000 1.169 73 L CA -0.207 54.378 54.840 -0.425 0.000 0.836 73 L CB 0.454 41.997 42.059 -0.860 0.000 1.112 73 L HN 0.755 nan 8.230 nan 0.000 0.465 74 R N 2.410 122.719 120.500 -0.319 0.000 2.205 74 R HA 0.625 4.964 4.340 -0.000 0.000 0.342 74 R C -0.125 175.900 176.300 -0.459 0.000 1.058 74 R CA 0.573 56.516 56.100 -0.263 0.000 0.904 74 R CB 0.302 30.549 30.300 -0.089 0.000 1.089 74 R HN 0.790 nan 8.270 nan 0.000 0.471 75 G N 1.567 109.906 108.800 -0.768 0.000 2.318 75 G HA2 0.342 4.302 3.960 -0.000 0.000 0.367 75 G HA3 0.342 4.302 3.960 -0.000 0.000 0.367 75 G C 0.271 174.998 174.900 -0.287 0.000 1.260 75 G CA -0.383 44.142 45.100 -0.960 0.000 1.055 75 G HN 1.214 nan 8.290 nan 0.000 0.484 76 G N -1.980 106.766 108.800 -0.089 0.000 2.566 76 G HA2 0.146 4.106 3.960 -0.000 0.000 0.280 76 G HA3 0.146 4.106 3.960 -0.000 0.000 0.280 76 G C 0.225 175.214 174.900 0.149 0.000 1.225 76 G CA 1.131 46.264 45.100 0.055 0.000 0.966 76 G HN 2.083 nan 8.290 nan 0.000 0.560 77 V N 1.990 121.929 119.914 0.042 0.000 2.320 77 V HA 0.447 4.567 4.120 -0.000 0.000 0.268 77 V C -2.194 173.663 176.094 -0.395 0.000 1.021 77 V CA -0.917 61.349 62.300 -0.056 0.000 0.813 77 V CB 1.472 33.280 31.823 -0.025 0.000 1.054 77 V HN 0.556 nan 8.190 nan 0.000 0.444 78 P HA 0.207 nan 4.420 nan 0.000 0.268 78 P C -0.079 177.055 177.300 -0.276 0.000 1.204 78 P CA 0.167 62.911 63.100 -0.593 0.000 0.768 78 P CB 0.615 32.127 31.700 -0.312 0.000 0.842 79 I N 3.756 124.167 120.570 -0.265 0.000 2.363 79 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 79 I C 0.015 176.100 176.117 -0.052 0.000 1.075 79 I CA -0.121 61.120 61.300 -0.098 0.000 1.333 79 I CB 0.030 37.980 38.000 -0.083 0.000 1.415 79 I HN 0.230 nan 8.210 nan 0.000 0.502 80 C N 6.257 125.549 119.300 -0.014 0.000 2.246 80 C HA 0.489 4.949 4.460 -0.000 0.000 0.329 80 C C -0.450 174.538 174.990 -0.004 0.000 1.221 80 C CA -0.632 58.362 59.018 -0.041 0.000 1.697 80 C CB -1.005 26.734 27.740 -0.001 0.000 2.312 80 C HN 0.833 nan 8.230 nan 0.000 0.509 81 W N 6.467 127.495 121.300 -0.455 0.000 3.818 81 W HA 0.394 5.054 4.660 -0.000 0.000 0.283 81 W C -2.509 173.326 176.519 -1.140 0.000 1.265 81 W CA -1.107 55.876 57.345 -0.604 0.000 1.226 81 W CB 1.658 30.856 29.460 -0.436 0.000 1.281 81 W HN 0.405 nan 8.180 nan 0.000 0.539 82 P HA 0.191 nan 4.420 nan 0.000 0.263 82 P C -1.009 175.685 177.300 -1.009 0.000 1.448 82 P CA 0.513 62.180 63.100 -2.388 0.000 0.983 82 P CB -0.103 29.575 31.700 -3.370 0.000 1.481 83 W N -0.773 120.119 121.300 -0.680 0.000 3.083 83 W HA 0.690 5.350 4.660 -0.000 0.000 0.333 83 W C -2.064 174.439 176.519 -0.027 0.000 1.217 83 W CA -1.605 55.570 57.345 -0.283 0.000 1.170 83 W CB 0.409 29.741 29.460 -0.212 0.000 1.437 83 W HN -0.222 nan 8.180 nan 0.000 0.557 84 F N 3.018 123.070 119.950 0.171 0.000 2.450 84 F HA 0.735 5.262 4.527 -0.000 0.000 0.332 84 F C 0.775 176.767 175.800 0.320 0.000 1.093 84 F CA 0.519 58.652 58.000 0.222 0.000 1.003 84 F CB 1.329 40.417 39.000 0.148 0.000 1.151 84 F HN 1.262 nan 8.300 nan 0.000 0.474 85 G N 4.780 113.311 108.800 -0.448 0.000 2.697 85 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.240 85 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.240 85 G C -2.993 171.771 174.900 -0.227 0.000 1.346 85 G CA -0.766 43.921 45.100 -0.688 0.000 0.887 85 G HN 0.628 nan 8.290 nan 0.000 0.569 86 P HA 0.466 nan 4.420 nan 0.000 0.268 86 P C 0.258 177.513 177.300 -0.075 0.000 1.205 86 P CA 0.736 63.779 63.100 -0.095 0.000 0.771 86 P CB 0.616 32.242 31.700 -0.123 0.000 0.858 87 A N 3.088 125.820 122.820 -0.147 0.000 2.462 87 A HA 0.401 4.721 4.320 -0.000 0.000 0.243 87 A C 1.656 179.027 177.584 -0.355 0.000 1.076 87 A CA 0.313 52.011 52.037 -0.565 0.000 0.773 87 A CB -0.220 18.414 19.000 -0.611 0.000 1.010 87 A HN 0.583 nan 8.150 nan 0.000 0.493 88 A N 1.212 123.803 122.820 -0.382 0.000 1.930 88 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 88 A C 1.393 178.863 177.584 -0.191 0.000 1.175 88 A CA 1.454 53.361 52.037 -0.217 0.000 0.627 88 A CB -0.353 18.549 19.000 -0.163 0.000 0.815 88 A HN 0.851 nan 8.150 nan 0.000 0.443 89 Q N 1.077 120.731 119.800 -0.244 0.000 2.307 89 Q HA 0.123 4.463 4.340 -0.000 0.000 0.259 89 Q C -0.526 175.395 176.000 -0.133 0.000 0.998 89 Q CA -0.338 55.371 55.803 -0.157 0.000 0.923 89 Q CB 0.289 28.948 28.738 -0.131 0.000 1.196 89 Q HN 0.519 nan 8.270 nan 0.000 0.416 90 Q N 2.101 121.849 119.800 -0.085 0.000 2.398 90 Q HA -0.128 4.212 4.340 -0.000 0.000 0.329 90 Q C 0.564 176.539 176.000 -0.042 0.000 1.079 90 Q CA 1.750 57.519 55.803 -0.057 0.000 1.041 90 Q CB 0.172 28.886 28.738 -0.039 0.000 1.084 90 Q HN 1.089 nan 8.270 nan 0.000 0.386 91 G N 2.695 111.475 108.800 -0.033 0.000 2.195 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 91 G C -0.072 174.821 174.900 -0.012 0.000 0.990 91 G CA -0.237 44.852 45.100 -0.017 0.000 0.639 91 G HN 0.487 nan 8.290 nan 0.000 0.514 92 L N 1.747 122.960 121.223 -0.017 0.000 2.331 92 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 92 L C -1.621 175.331 176.870 0.136 0.000 1.022 92 L CA -2.130 52.736 54.840 0.042 0.000 0.812 92 L CB 1.694 43.722 42.059 -0.051 0.000 1.257 92 L HN -0.047 nan 8.230 nan 0.000 0.435 93 P HA 0.133 nan 4.420 nan 0.000 0.274 93 P C -0.740 176.736 177.300 0.293 0.000 1.256 93 P CA -0.499 62.710 63.100 0.181 0.000 0.795 93 P CB 0.613 32.376 31.700 0.105 0.000 1.038 94 S N -0.693 115.058 115.700 0.085 0.000 2.592 94 S HA 0.182 4.652 4.470 -0.000 0.000 0.271 94 S C 0.163 174.697 174.600 -0.111 0.000 1.326 94 S CA -0.188 58.009 58.200 -0.006 0.000 1.024 94 S CB -0.360 62.639 63.200 -0.335 0.000 0.921 94 S HN 0.584 nan 8.310 nan 0.000 0.527 95 H N 0.119 119.072 119.070 -0.195 0.000 2.903 95 H HA -0.133 4.423 4.556 -0.000 0.000 0.285 95 H C 1.176 176.016 175.328 -0.814 0.000 1.231 95 H CA 1.225 57.025 56.048 -0.414 0.000 1.135 95 H CB -1.987 27.632 29.762 -0.238 0.000 1.328 95 H HN 1.713 nan 8.280 nan 0.000 0.388 96 G N 0.033 107.802 108.800 -1.718 0.000 2.553 96 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.242 96 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.242 96 G C 0.474 174.763 174.900 -1.018 0.000 1.277 96 G CA 0.942 44.644 45.100 -2.331 0.000 0.910 96 G HN 0.740 nan 8.290 nan 0.000 0.576 97 F N -2.394 117.189 119.950 -0.612 0.000 2.915 97 F HA 0.746 5.273 4.527 -0.000 0.000 0.347 97 F C 1.968 177.761 175.800 -0.012 0.000 1.104 97 F CA 0.807 58.680 58.000 -0.212 0.000 1.126 97 F CB -0.490 38.476 39.000 -0.057 0.000 1.145 97 F HN 0.938 nan 8.300 nan 0.000 0.541 98 A N 2.462 125.173 122.820 -0.182 0.000 1.933 98 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 98 A C 2.336 180.113 177.584 0.321 0.000 1.175 98 A CA 1.725 53.858 52.037 0.160 0.000 0.628 98 A CB -0.751 18.351 19.000 0.171 0.000 0.814 98 A HN 0.551 nan 8.150 nan 0.000 0.444 99 R N -0.480 120.096 120.500 0.127 0.000 2.316 99 R HA 0.032 4.372 4.340 -0.000 0.000 0.202 99 R C 0.590 176.977 176.300 0.145 0.000 1.029 99 R CA 1.563 57.727 56.100 0.106 0.000 1.018 99 R CB -0.557 29.744 30.300 0.002 0.000 0.888 99 R HN 0.532 nan 8.270 nan 0.000 0.471 100 N N -0.145 118.662 118.700 0.178 0.000 2.254 100 N HA 0.220 4.960 4.740 -0.000 0.000 0.190 100 N C -0.497 175.134 175.510 0.202 0.000 1.107 100 N CA -0.030 53.112 53.050 0.154 0.000 0.869 100 N CB 0.619 39.182 38.487 0.126 0.000 0.983 100 N HN 0.046 nan 8.380 nan 0.000 0.487 101 L N 1.073 122.473 121.223 0.296 0.000 2.330 101 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 101 L C -2.386 174.700 176.870 0.359 0.000 1.013 101 L CA -2.356 52.661 54.840 0.295 0.000 0.816 101 L CB 1.950 44.196 42.059 0.313 0.000 1.287 101 L HN -0.174 nan 8.230 nan 0.000 0.435 102 P HA 0.089 nan 4.420 nan 0.000 0.282 102 P C -1.373 176.171 177.300 0.406 0.000 1.262 102 P CA -0.301 62.982 63.100 0.305 0.000 0.773 102 P CB 0.389 32.203 31.700 0.190 0.000 0.879 103 W N 2.389 123.758 121.300 0.116 0.000 2.332 103 W HA 0.609 5.269 4.660 -0.000 0.000 0.351 103 W C 0.322 176.955 176.519 0.191 0.000 1.195 103 W CA -0.695 56.747 57.345 0.162 0.000 1.334 103 W CB 0.286 29.858 29.460 0.186 0.000 1.206 103 W HN 0.333 nan 8.180 nan 0.000 0.637 104 A N 1.988 125.061 122.820 0.421 0.000 2.309 104 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 104 A C -1.111 176.650 177.584 0.295 0.000 1.165 104 A CA -0.752 51.453 52.037 0.281 0.000 0.821 104 A CB 0.474 19.570 19.000 0.159 0.000 1.102 104 A HN 0.625 nan 8.150 nan 0.000 0.500 105 L N 2.475 123.791 121.223 0.155 0.000 2.385 105 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 105 L C 1.121 177.952 176.870 -0.065 0.000 1.106 105 L CA 0.624 55.406 54.840 -0.098 0.000 0.856 105 L CB 0.190 42.165 42.059 -0.141 0.000 1.186 105 L HN 0.821 nan 8.230 nan 0.000 0.453 106 K N 3.898 124.239 120.400 -0.100 0.000 2.335 106 K HA 0.404 4.724 4.320 -0.000 0.000 0.195 106 K C -0.089 176.480 176.600 -0.051 0.000 1.058 106 K CA 0.734 57.002 56.287 -0.032 0.000 0.988 106 K CB 0.570 33.075 32.500 0.009 0.000 0.880 106 K HN 0.731 nan 8.250 nan 0.000 0.513 107 A N 0.970 123.736 122.820 -0.090 0.000 2.601 107 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 107 A C -1.583 175.959 177.584 -0.070 0.000 1.075 107 A CA -0.853 51.126 52.037 -0.097 0.000 0.671 107 A CB 0.906 19.841 19.000 -0.109 0.000 1.277 107 A HN 0.487 nan 8.150 nan 0.000 0.417 108 H N 0.073 119.063 119.070 -0.134 0.000 3.037 108 H HA 0.774 5.330 4.556 -0.000 0.000 0.336 108 H C -1.727 173.558 175.328 -0.071 0.000 1.323 108 H CA -0.697 55.274 56.048 -0.129 0.000 1.159 108 H CB 1.345 31.014 29.762 -0.155 0.000 1.882 108 H HN 0.766 nan 8.280 nan 0.000 0.535 109 N N -0.052 118.656 118.700 0.014 0.000 2.823 109 N HA 0.242 4.982 4.740 -0.000 0.000 0.251 109 N C -1.743 173.804 175.510 0.060 0.000 1.392 109 N CA -0.266 52.783 53.050 -0.003 0.000 0.864 109 N CB 2.854 41.319 38.487 -0.037 0.000 1.481 109 N HN 0.862 nan 8.380 nan 0.000 0.508 110 E N -0.174 120.068 120.200 0.070 0.000 2.413 110 E HA 0.633 4.983 4.350 -0.000 0.000 0.277 110 E C -1.409 175.251 176.600 0.101 0.000 0.958 110 E CA -0.734 55.724 56.400 0.097 0.000 0.779 110 E CB 2.337 32.128 29.700 0.151 0.000 1.278 110 E HN 0.589 nan 8.360 nan 0.000 0.456 111 D N 0.312 120.795 120.400 0.139 0.000 3.236 111 D HA 0.160 4.800 4.640 -0.000 0.000 0.325 111 D C -0.015 176.427 176.300 0.236 0.000 1.352 111 D CA -0.415 53.668 54.000 0.138 0.000 0.979 111 D CB -0.214 40.636 40.800 0.084 0.000 1.410 111 D HN 0.244 nan 8.370 nan 0.000 0.588 112 D N -0.862 119.639 120.400 0.167 0.000 2.144 112 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 112 D C 1.265 177.736 176.300 0.286 0.000 0.978 112 D CA 1.256 55.363 54.000 0.178 0.000 0.833 112 D CB -0.374 40.484 40.800 0.097 0.000 0.961 112 D HN 0.454 nan 8.370 nan 0.000 0.470 113 N N -0.493 118.318 118.700 0.184 0.000 2.250 113 N HA 0.176 4.916 4.740 -0.000 0.000 0.181 113 N C 1.160 176.662 175.510 -0.013 0.000 1.017 113 N CA 0.906 54.033 53.050 0.129 0.000 0.866 113 N CB 0.476 39.010 38.487 0.078 0.000 0.985 113 N HN 0.159 nan 8.380 nan 0.000 0.429 114 G N -0.840 107.845 108.800 -0.192 0.000 2.356 114 G HA2 0.399 4.359 3.960 -0.000 0.000 0.281 114 G HA3 0.399 4.359 3.960 -0.000 0.000 0.281 114 G C -2.013 172.751 174.900 -0.226 0.000 1.246 114 G CA -0.645 44.222 45.100 -0.388 0.000 0.889 114 G HN -0.079 nan 8.290 nan 0.000 0.486 115 V N 1.072 120.930 119.914 -0.093 0.000 2.925 115 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 115 V C -0.427 175.690 176.094 0.038 0.000 1.104 115 V CA -0.792 61.508 62.300 -0.001 0.000 0.954 115 V CB 1.972 33.814 31.823 0.032 0.000 1.022 115 V HN 0.880 nan 8.190 nan 0.000 0.427 116 M N 5.745 125.367 119.600 0.035 0.000 2.205 116 M HA 0.637 5.117 4.480 -0.000 0.000 0.344 116 M C -1.811 174.486 176.300 -0.006 0.000 1.085 116 M CA -0.388 54.934 55.300 0.036 0.000 1.001 116 M CB 0.852 33.463 32.600 0.018 0.000 1.626 116 M HN 0.614 nan 8.290 nan 0.000 0.442 117 L N 4.195 125.397 121.223 -0.034 0.000 2.365 117 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 117 L C -0.188 176.598 176.870 -0.141 0.000 1.000 117 L CA -0.687 54.009 54.840 -0.240 0.000 0.819 117 L CB 2.085 43.780 42.059 -0.606 0.000 1.284 117 L HN 0.591 nan 8.230 nan 0.000 0.418 118 T N 2.264 116.655 114.554 -0.273 0.000 2.792 118 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 118 T C -0.665 173.865 174.700 -0.284 0.000 0.990 118 T CA -0.254 61.776 62.100 -0.116 0.000 0.960 118 T CB 0.716 69.557 68.868 -0.045 0.000 0.939 118 T HN 0.128 nan 8.240 nan 0.000 0.439 119 F N 1.596 121.655 119.950 0.182 0.000 2.507 119 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 119 F C 0.629 176.711 175.800 0.470 0.000 1.068 119 F CA -1.049 57.129 58.000 0.295 0.000 0.965 119 F CB 1.592 40.743 39.000 0.252 0.000 1.192 119 F HN 0.434 nan 8.300 nan 0.000 0.476 120 E N 2.278 122.866 120.200 0.647 0.000 2.272 120 E HA 0.590 4.940 4.350 -0.000 0.000 0.269 120 E C -2.164 174.475 176.600 0.066 0.000 0.877 120 E CA -0.933 55.668 56.400 0.336 0.000 0.755 120 E CB 2.383 32.167 29.700 0.140 0.000 1.192 120 E HN 0.590 nan 8.360 nan 0.000 0.422 121 L N 3.441 124.420 121.223 -0.405 0.000 2.385 121 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 121 L C -1.283 175.414 176.870 -0.288 0.000 0.990 121 L CA -0.202 54.298 54.840 -0.567 0.000 0.821 121 L CB 1.743 43.013 42.059 -1.316 0.000 1.279 121 L HN 0.578 nan 8.230 nan 0.000 0.412 122 Q N 2.109 121.705 119.800 -0.340 0.000 2.351 122 Q HA 0.567 4.907 4.340 -0.000 0.000 0.273 122 Q C -0.354 175.131 176.000 -0.858 0.000 1.077 122 Q CA -0.865 54.554 55.803 -0.641 0.000 0.843 122 Q CB 1.965 30.492 28.738 -0.352 0.000 1.367 122 Q HN 0.799 nan 8.270 nan 0.000 0.449 123 S N 0.600 115.503 115.700 -1.329 0.000 2.580 123 S HA 0.421 4.891 4.470 -0.000 0.000 0.266 123 S C 0.170 174.623 174.600 -0.246 0.000 1.354 123 S CA -0.234 57.577 58.200 -0.649 0.000 1.008 123 S CB 0.694 63.656 63.200 -0.397 0.000 0.898 123 S HN 0.725 nan 8.310 nan 0.000 0.555 124 S N -1.302 114.330 115.700 -0.113 0.000 2.672 124 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 124 S C 0.797 175.349 174.600 -0.079 0.000 1.171 124 S CA -0.272 57.876 58.200 -0.087 0.000 0.817 124 S CB 0.464 63.625 63.200 -0.066 0.000 1.150 124 S HN 1.019 nan 8.310 nan 0.000 0.478 125 E N 0.460 120.621 120.200 -0.065 0.000 2.118 125 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 125 E C 2.195 178.741 176.600 -0.091 0.000 0.992 125 E CA 2.276 58.637 56.400 -0.065 0.000 0.804 125 E CB -1.386 28.289 29.700 -0.042 0.000 0.741 125 E HN 1.160 nan 8.360 nan 0.000 0.458 126 A N 0.889 123.662 122.820 -0.079 0.000 1.898 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 126 A C 2.789 180.202 177.584 -0.286 0.000 1.181 126 A CA 2.929 54.914 52.037 -0.087 0.000 0.620 126 A CB -0.876 18.122 19.000 -0.002 0.000 0.819 126 A HN 0.733 nan 8.150 nan 0.000 0.442 127 T N -2.837 111.515 114.554 -0.337 0.000 2.942 127 T HA -0.038 4.311 4.350 -0.000 0.000 0.265 127 T C 1.870 176.126 174.700 -0.739 0.000 1.062 127 T CA 0.894 62.529 62.100 -0.776 0.000 1.139 127 T CB -0.363 68.318 68.868 -0.312 0.000 0.883 127 T HN 0.455 nan 8.240 nan 0.000 0.468 128 R N 0.756 121.077 120.500 -0.298 0.000 2.200 128 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 128 R C 2.334 178.504 176.300 -0.217 0.000 1.127 128 R CA 1.069 57.066 56.100 -0.172 0.000 0.989 128 R CB -0.203 30.039 30.300 -0.096 0.000 0.869 128 R HN 0.308 nan 8.270 nan 0.000 0.459 129 K N -0.033 120.186 120.400 -0.302 0.000 2.211 129 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 129 K C 0.929 177.521 176.600 -0.014 0.000 1.050 129 K CA 1.252 57.462 56.287 -0.128 0.000 0.945 129 K CB 0.121 32.601 32.500 -0.033 0.000 0.732 129 K HN 0.387 nan 8.250 nan 0.000 0.451 130 Y N -5.615 114.724 120.300 0.066 0.000 2.626 130 Y HA 0.362 4.912 4.550 -0.000 0.000 0.248 130 Y C -0.625 175.461 175.900 0.311 0.000 1.147 130 Y CA -1.404 56.775 58.100 0.132 0.000 1.219 130 Y CB -0.198 38.332 38.460 0.117 0.000 1.279 130 Y HN -0.049 nan 8.280 nan 0.000 0.541 131 W N 4.682 125.983 121.300 0.002 0.000 2.680 131 W HA 0.502 5.162 4.660 -0.000 0.000 0.305 131 W C -3.114 173.454 176.519 0.081 0.000 1.033 131 W CA -2.948 54.506 57.345 0.181 0.000 1.242 131 W CB 1.851 31.587 29.460 0.460 0.000 1.138 131 W HN -0.195 nan 8.180 nan 0.000 0.358 132 P HA 0.129 nan 4.420 nan 0.000 0.237 132 P C -0.811 176.010 177.300 -0.799 0.000 1.788 132 P CA 0.755 63.607 63.100 -0.413 0.000 1.061 132 P CB -0.020 31.464 31.700 -0.361 0.000 1.967 133 H N 0.227 119.127 119.070 -0.283 0.000 3.026 133 H HA 0.225 4.781 4.556 -0.000 0.000 0.352 133 H C -0.427 175.025 175.328 0.207 0.000 1.090 133 H CA -0.579 55.358 56.048 -0.184 0.000 1.268 133 H CB 1.797 31.150 29.762 -0.682 0.000 1.816 133 H HN 0.168 nan 8.280 nan 0.000 0.518 134 D N 2.755 123.361 120.400 0.343 0.000 2.372 134 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 134 D C 0.226 176.893 176.300 0.612 0.000 1.121 134 D CA 0.588 54.778 54.000 0.316 0.000 0.898 134 D CB 0.799 41.707 40.800 0.180 0.000 1.202 134 D HN 0.374 nan 8.370 nan 0.000 0.428 135 F N -2.263 117.922 119.950 0.393 0.000 2.769 135 F HA 0.438 4.965 4.527 -0.000 0.000 0.313 135 F C -1.470 174.492 175.800 0.271 0.000 1.146 135 F CA -0.907 57.397 58.000 0.507 0.000 0.934 135 F CB 1.062 40.458 39.000 0.659 0.000 1.283 135 F HN 0.023 nan 8.300 nan 0.000 0.443 136 T N 3.975 118.772 114.554 0.405 0.000 2.879 136 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 136 T C -1.495 173.389 174.700 0.308 0.000 0.993 136 T CA -0.537 61.655 62.100 0.152 0.000 0.975 136 T CB 1.464 70.355 68.868 0.037 0.000 0.981 136 T HN 0.770 nan 8.240 nan 0.000 0.439 137 L N 4.589 125.888 121.223 0.127 0.000 2.362 137 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 137 L C -1.352 175.522 176.870 0.008 0.000 0.998 137 L CA -0.918 53.864 54.840 -0.096 0.000 0.820 137 L CB 1.438 43.160 42.059 -0.562 0.000 1.270 137 L HN 0.549 nan 8.230 nan 0.000 0.415 138 L N 3.762 125.077 121.223 0.153 0.000 2.342 138 L HA 0.778 5.118 4.340 -0.000 0.000 0.271 138 L C -0.380 176.665 176.870 0.292 0.000 1.008 138 L CA -0.502 54.501 54.840 0.271 0.000 0.818 138 L CB 2.039 44.199 42.059 0.169 0.000 1.296 138 L HN 0.668 nan 8.230 nan 0.000 0.427 139 A N 2.649 125.688 122.820 0.364 0.000 2.375 139 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 139 A C -1.055 176.581 177.584 0.087 0.000 1.066 139 A CA -0.686 51.400 52.037 0.082 0.000 0.722 139 A CB 1.101 20.052 19.000 -0.081 0.000 1.206 139 A HN 0.753 nan 8.150 nan 0.000 0.435 140 R N 1.138 121.539 120.500 -0.164 0.000 2.494 140 R HA 0.751 5.091 4.340 -0.000 0.000 0.305 140 R C -1.583 174.557 176.300 -0.266 0.000 0.959 140 R CA -0.252 55.813 56.100 -0.058 0.000 0.864 140 R CB 1.306 31.588 30.300 -0.029 0.000 1.159 140 R HN 0.473 nan 8.270 nan 0.000 0.446 141 F N 0.940 120.948 119.950 0.096 0.000 2.532 141 F HA 0.497 5.024 4.527 -0.000 0.000 0.321 141 F C 0.190 176.020 175.800 0.050 0.000 1.089 141 F CA -0.918 57.149 58.000 0.111 0.000 0.926 141 F CB 2.156 41.340 39.000 0.306 0.000 1.168 141 F HN 0.152 nan 8.300 nan 0.000 0.459 142 K N 3.016 123.522 120.400 0.177 0.000 2.425 142 K HA 0.596 4.916 4.320 -0.000 0.000 0.259 142 K C -1.314 175.318 176.600 0.054 0.000 0.978 142 K CA -0.702 55.638 56.287 0.088 0.000 0.883 142 K CB 1.943 34.459 32.500 0.027 0.000 1.110 142 K HN 0.511 nan 8.250 nan 0.000 0.436 143 V N -0.310 119.655 119.914 0.085 0.000 2.495 143 V HA 0.966 5.086 4.120 -0.000 0.000 0.298 143 V C 0.080 176.242 176.094 0.113 0.000 1.031 143 V CA -0.192 62.140 62.300 0.053 0.000 0.871 143 V CB 1.294 33.194 31.823 0.128 0.000 0.988 143 V HN 0.867 nan 8.190 nan 0.000 0.432 144 G N 4.189 113.124 108.800 0.225 0.000 2.818 144 G HA2 0.213 4.173 3.960 -0.000 0.000 0.109 144 G HA3 0.213 4.173 3.960 -0.000 0.000 0.109 144 G C 0.306 175.441 174.900 0.393 0.000 1.206 144 G CA 0.133 45.361 45.100 0.214 0.000 1.243 144 G HN 0.939 nan 8.290 nan 0.000 0.609 145 K N 0.349 120.915 120.400 0.276 0.000 2.305 145 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 145 K C 0.955 177.828 176.600 0.456 0.000 1.047 145 K CA 1.748 58.214 56.287 0.298 0.000 0.976 145 K CB -0.224 32.372 32.500 0.160 0.000 0.765 145 K HN 0.577 nan 8.250 nan 0.000 0.474 146 T N -2.115 112.653 114.554 0.356 0.000 2.919 146 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 146 T C -0.604 174.016 174.700 -0.134 0.000 1.020 146 T CA -0.970 61.283 62.100 0.255 0.000 0.994 146 T CB 1.615 70.541 68.868 0.096 0.000 1.180 146 T HN 0.201 nan 8.240 nan 0.000 0.566 147 C N 1.005 119.990 119.300 -0.524 0.000 2.397 147 C HA 0.652 5.112 4.460 -0.000 0.000 0.325 147 C C -0.923 173.874 174.990 -0.321 0.000 1.201 147 C CA -0.313 58.255 59.018 -0.751 0.000 1.377 147 C CB -0.091 26.727 27.740 -1.538 0.000 2.038 147 C HN 0.981 nan 8.230 nan 0.000 0.457 148 E N 4.914 125.013 120.200 -0.168 0.000 2.199 148 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 148 E C -1.147 175.406 176.600 -0.080 0.000 0.882 148 E CA -0.311 56.036 56.400 -0.088 0.000 0.759 148 E CB 1.843 31.506 29.700 -0.061 0.000 1.148 148 E HN 0.636 nan 8.360 nan 0.000 0.412 149 I N 2.680 123.181 120.570 -0.115 0.000 2.406 149 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 149 I C -0.338 175.651 176.117 -0.213 0.000 0.999 149 I CA -0.446 60.688 61.300 -0.277 0.000 1.124 149 I CB 1.515 39.398 38.000 -0.195 0.000 1.289 149 I HN 0.346 nan 8.210 nan 0.000 0.441 150 E N 6.685 126.711 120.200 -0.289 0.000 2.256 150 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 150 E C -1.307 175.196 176.600 -0.160 0.000 0.877 150 E CA -0.805 55.505 56.400 -0.150 0.000 0.757 150 E CB 3.307 32.950 29.700 -0.096 0.000 1.183 150 E HN 0.419 nan 8.360 nan 0.000 0.418 151 L N 2.225 123.399 121.223 -0.082 0.000 2.329 151 L HA 0.487 4.827 4.340 -0.000 0.000 0.279 151 L C -0.842 176.001 176.870 -0.046 0.000 1.014 151 L CA -0.460 54.344 54.840 -0.060 0.000 0.814 151 L CB 1.626 43.665 42.059 -0.033 0.000 1.257 151 L HN 0.690 nan 8.230 nan 0.000 0.424 152 E N 3.611 123.790 120.200 -0.035 0.000 2.294 152 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 152 E C -1.789 174.812 176.600 0.001 0.000 0.896 152 E CA -0.569 55.814 56.400 -0.027 0.000 0.802 152 E CB 2.014 31.731 29.700 0.029 0.000 1.267 152 E HN 0.656 nan 8.360 nan 0.000 0.406 153 A N 4.970 127.778 122.820 -0.020 0.000 2.330 153 A HA 0.507 4.827 4.320 -0.000 0.000 0.313 153 A C -1.229 176.430 177.584 0.124 0.000 1.124 153 A CA -0.636 51.490 52.037 0.149 0.000 0.774 153 A CB 0.798 20.026 19.000 0.380 0.000 1.198 153 A HN 0.689 nan 8.150 nan 0.000 0.465 154 H N 1.334 120.599 119.070 0.325 0.000 2.476 154 H HA 0.640 5.196 4.556 -0.000 0.000 0.328 154 H C 0.621 176.124 175.328 0.292 0.000 1.073 154 H CA 0.804 56.980 56.048 0.214 0.000 1.229 154 H CB 1.734 31.582 29.762 0.144 0.000 1.432 154 H HN 1.259 nan 8.280 nan 0.000 0.477 155 G N 2.382 111.182 108.800 0.000 0.000 2.339 155 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.275 155 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.275 155 G C -1.374 173.138 174.900 -0.648 0.000 1.323 155 G CA -0.779 44.233 45.100 -0.148 0.000 0.927 155 G HN 0.390 nan 8.290 nan 0.000 0.486 156 E N 0.635 120.507 120.200 -0.546 0.000 2.346 156 E HA 0.606 4.956 4.350 -0.000 0.000 0.239 156 E C -1.015 175.390 176.600 -0.325 0.000 0.943 156 E CA -0.203 55.974 56.400 -0.371 0.000 0.751 156 E CB 0.776 30.428 29.700 -0.079 0.000 1.241 156 E HN 0.601 nan 8.360 nan 0.000 0.423 157 F N -0.617 119.318 119.950 -0.026 0.000 2.877 157 F HA 0.795 5.322 4.527 -0.000 0.000 0.319 157 F C -1.208 174.560 175.800 -0.054 0.000 1.174 157 F CA -1.698 56.206 58.000 -0.160 0.000 0.903 157 F CB 0.488 39.225 39.000 -0.439 0.000 1.357 157 F HN 0.074 nan 8.300 nan 0.000 0.472 158 A N 0.267 123.249 122.820 0.270 0.000 2.337 158 A HA 0.948 5.268 4.320 -0.000 0.000 0.331 158 A C -0.505 177.209 177.584 0.217 0.000 1.137 158 A CA -0.109 52.051 52.037 0.204 0.000 0.807 158 A CB 1.232 20.303 19.000 0.119 0.000 1.250 158 A HN 1.530 nan 8.150 nan 0.000 0.468 159 T N -1.693 112.915 114.554 0.090 0.000 2.843 159 T HA 0.798 5.148 4.350 -0.000 0.000 0.302 159 T C -0.419 174.255 174.700 -0.042 0.000 1.232 159 T CA -0.061 61.990 62.100 -0.082 0.000 1.009 159 T CB 1.382 70.073 68.868 -0.294 0.000 1.254 159 T HN 1.376 nan 8.240 nan 0.000 0.504 160 T N -0.892 113.633 114.554 -0.048 0.000 2.924 160 T HA 0.894 5.244 4.350 -0.000 0.000 0.291 160 T C -0.423 174.297 174.700 0.033 0.000 1.045 160 T CA -0.654 61.496 62.100 0.083 0.000 1.015 160 T CB 1.513 70.508 68.868 0.212 0.000 1.103 160 T HN 1.583 nan 8.240 nan 0.000 0.496 161 S N -0.390 115.376 115.700 0.109 0.000 2.567 161 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 161 S C -1.156 173.465 174.600 0.035 0.000 1.152 161 S CA -0.843 57.421 58.200 0.107 0.000 0.835 161 S CB 1.216 64.536 63.200 0.200 0.000 1.115 161 S HN 1.715 nan 8.310 nan 0.000 0.459 162 A N 0.758 123.620 122.820 0.070 0.000 2.556 162 A HA 0.821 5.141 4.320 -0.000 0.000 0.294 162 A C -1.676 175.931 177.584 0.038 0.000 1.091 162 A CA -0.889 51.130 52.037 -0.031 0.000 0.704 162 A CB 1.235 20.131 19.000 -0.173 0.000 1.300 162 A HN 0.889 nan 8.150 nan 0.000 0.406 163 L N 1.477 122.718 121.223 0.030 0.000 2.294 163 L HA 0.374 4.714 4.340 -0.000 0.000 0.283 163 L C 0.055 176.966 176.870 0.068 0.000 1.015 163 L CA -0.216 54.649 54.840 0.042 0.000 0.831 163 L CB 1.211 43.294 42.059 0.040 0.000 1.217 163 L HN 0.972 nan 8.230 nan 0.000 0.420 164 H N 1.933 120.980 119.070 -0.039 0.000 2.540 164 H HA 0.264 4.820 4.556 -0.000 0.000 0.264 164 H C -0.038 175.267 175.328 -0.040 0.000 1.427 164 H CA -0.442 55.586 56.048 -0.034 0.000 1.103 164 H CB 0.325 30.040 29.762 -0.078 0.000 1.572 164 H HN 0.600 nan 8.280 nan 0.000 0.511 165 S N 1.536 117.265 115.700 0.049 0.000 2.575 165 S HA -0.084 4.386 4.470 -0.000 0.000 0.295 165 S C -0.686 173.789 174.600 -0.208 0.000 1.267 165 S CA 0.112 58.229 58.200 -0.139 0.000 1.074 165 S CB -0.047 62.925 63.200 -0.379 0.000 0.829 165 S HN 0.401 nan 8.310 nan 0.000 0.497 166 Y N 2.351 122.525 120.300 -0.209 0.000 2.385 166 Y HA 0.390 4.940 4.550 -0.000 0.000 0.341 166 Y C -0.177 175.601 175.900 -0.202 0.000 0.965 166 Y CA -0.773 57.277 58.100 -0.083 0.000 1.180 166 Y CB 0.326 38.782 38.460 -0.005 0.000 1.139 166 Y HN 0.518 nan 8.280 nan 0.000 0.502 167 F N 2.368 122.505 119.950 0.312 0.000 2.405 167 F HA 0.224 4.751 4.527 -0.000 0.000 0.355 167 F C 0.637 176.603 175.800 0.278 0.000 1.121 167 F CA -1.078 57.074 58.000 0.253 0.000 1.112 167 F CB 0.657 39.739 39.000 0.137 0.000 1.126 167 F HN 0.455 nan 8.300 nan 0.000 0.481 168 N N 3.165 122.153 118.700 0.479 0.000 2.301 168 N HA 0.148 4.888 4.740 -0.000 0.000 0.267 168 N C -0.994 174.675 175.510 0.265 0.000 1.304 168 N CA 0.200 53.497 53.050 0.411 0.000 0.851 168 N CB 0.399 39.079 38.487 0.321 0.000 1.070 168 N HN 0.454 nan 8.380 nan 0.000 0.483 169 V N 0.611 120.640 119.914 0.193 0.000 3.078 169 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 169 V C 1.214 177.339 176.094 0.051 0.000 1.138 169 V CA -0.348 62.001 62.300 0.082 0.000 1.007 169 V CB 1.421 33.250 31.823 0.009 0.000 1.045 169 V HN 0.476 nan 8.190 nan 0.000 0.432 170 G N 0.851 109.664 108.800 0.022 0.000 2.408 170 G HA2 0.110 4.070 3.960 -0.000 0.000 0.217 170 G HA3 0.110 4.070 3.960 -0.000 0.000 0.217 170 G C 0.163 175.049 174.900 -0.023 0.000 1.150 170 G CA 1.438 46.542 45.100 0.007 0.000 0.776 170 G HN 1.140 nan 8.290 nan 0.000 0.542 171 D N -2.141 118.232 120.400 -0.044 0.000 2.521 171 D HA 0.055 4.695 4.640 -0.000 0.000 0.195 171 D C 0.636 176.885 176.300 -0.084 0.000 1.286 171 D CA -0.769 53.185 54.000 -0.077 0.000 0.854 171 D CB 0.380 41.147 40.800 -0.054 0.000 1.723 171 D HN -0.120 nan 8.370 nan 0.000 0.550 172 I N 3.852 124.337 120.570 -0.142 0.000 2.300 172 I HA -0.141 4.029 4.170 -0.000 0.000 0.252 172 I C 1.936 178.034 176.117 -0.032 0.000 1.119 172 I CA 2.319 63.543 61.300 -0.128 0.000 1.384 172 I CB -0.266 37.614 38.000 -0.201 0.000 1.062 172 I HN 0.560 nan 8.210 nan 0.000 0.426 173 A N -0.194 122.611 122.820 -0.024 0.000 2.015 173 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 173 A C 1.810 179.400 177.584 0.010 0.000 1.163 173 A CA 1.506 53.547 52.037 0.007 0.000 0.646 173 A CB -0.631 18.371 19.000 0.005 0.000 0.806 173 A HN 0.551 nan 8.150 nan 0.000 0.448 174 N N 0.007 118.707 118.700 -0.001 0.000 2.322 174 N HA 0.176 4.915 4.740 -0.000 0.000 0.216 174 N C -0.790 174.732 175.510 0.019 0.000 1.144 174 N CA 0.252 53.306 53.050 0.006 0.000 0.830 174 N CB 0.794 39.280 38.487 -0.001 0.000 1.034 174 N HN 0.181 nan 8.380 nan 0.000 0.484 175 V N 1.591 121.524 119.914 0.033 0.000 2.555 175 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 175 V C -0.043 176.123 176.094 0.120 0.000 1.038 175 V CA -0.710 61.623 62.300 0.055 0.000 0.887 175 V CB 2.220 34.043 31.823 0.000 0.000 0.991 175 V HN 0.163 nan 8.190 nan 0.000 0.434 176 K N 3.506 123.989 120.400 0.138 0.000 2.469 176 K HA 0.814 5.134 4.320 -0.000 0.000 0.254 176 K C -1.937 174.801 176.600 0.230 0.000 0.939 176 K CA -0.758 55.633 56.287 0.173 0.000 0.812 176 K CB 2.468 35.009 32.500 0.068 0.000 1.301 176 K HN 0.284 nan 8.250 nan 0.000 0.433 177 V N 1.965 122.020 119.914 0.236 0.000 2.398 177 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 177 V C -0.052 176.102 176.094 0.100 0.000 1.026 177 V CA -0.513 61.890 62.300 0.171 0.000 0.868 177 V CB 1.156 33.079 31.823 0.167 0.000 0.982 177 V HN 0.996 nan 8.190 nan 0.000 0.443 178 S N 2.465 118.243 115.700 0.130 0.000 2.726 178 S HA 0.857 5.327 4.470 -0.000 0.000 0.308 178 S C 0.727 175.328 174.600 0.001 0.000 1.115 178 S CA -0.020 58.225 58.200 0.075 0.000 0.965 178 S CB 1.785 65.105 63.200 0.200 0.000 1.145 178 S HN 2.203 nan 8.310 nan 0.000 0.532 179 G N -0.263 108.526 108.800 -0.020 0.000 2.132 179 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 179 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 179 G C 0.250 175.103 174.900 -0.078 0.000 0.989 179 G CA 0.247 45.329 45.100 -0.030 0.000 0.676 179 G HN 0.777 nan 8.290 nan 0.000 0.522 180 L N 0.125 121.254 121.223 -0.156 0.000 2.592 180 L HA 0.418 4.757 4.340 -0.000 0.000 0.227 180 L C 2.048 178.838 176.870 -0.134 0.000 1.127 180 L CA 0.629 55.280 54.840 -0.316 0.000 0.884 180 L CB -0.454 41.144 42.059 -0.769 0.000 1.065 180 L HN 1.015 nan 8.230 nan 0.000 0.457 181 G N 1.731 110.515 108.800 -0.026 0.000 2.514 181 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.265 181 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.265 181 G C 0.128 175.094 174.900 0.109 0.000 1.150 181 G CA 0.401 45.531 45.100 0.049 0.000 0.959 181 G HN 0.408 nan 8.290 nan 0.000 0.556 182 D N -0.474 120.019 120.400 0.157 0.000 3.195 182 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 182 D C 1.183 177.634 176.300 0.252 0.000 1.462 182 D CA 0.266 54.371 54.000 0.175 0.000 1.259 182 D CB -0.222 40.632 40.800 0.090 0.000 1.199 182 D HN 0.705 nan 8.370 nan 0.000 0.345 183 R N 0.190 120.782 120.500 0.153 0.000 2.539 183 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 183 R C -0.544 175.867 176.300 0.185 0.000 1.077 183 R CA -0.237 55.890 56.100 0.045 0.000 1.097 183 R CB 0.573 30.860 30.300 -0.022 0.000 1.018 183 R HN 0.309 nan 8.270 nan 0.000 0.483 184 F N -1.426 118.495 119.950 -0.048 0.000 2.713 184 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 184 F C -1.126 174.581 175.800 -0.155 0.000 1.141 184 F CA -1.436 56.455 58.000 -0.182 0.000 0.939 184 F CB 0.914 39.611 39.000 -0.505 0.000 1.325 184 F HN 0.192 nan 8.300 nan 0.000 0.453 185 I N 2.029 122.608 120.570 0.015 0.000 2.321 185 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 185 I C -0.602 175.601 176.117 0.143 0.000 0.998 185 I CA -0.343 60.959 61.300 0.004 0.000 1.227 185 I CB 0.997 38.997 38.000 0.000 0.000 1.368 185 I HN 0.528 nan 8.210 nan 0.000 0.466 186 D N 7.365 127.853 120.400 0.147 0.000 2.402 186 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 186 D C 0.937 177.289 176.300 0.088 0.000 1.226 186 D CA 0.072 54.174 54.000 0.170 0.000 0.918 186 D CB 0.775 41.688 40.800 0.188 0.000 1.043 186 D HN 0.404 nan 8.370 nan 0.000 0.506 187 K N 1.862 122.314 120.400 0.087 0.000 2.362 187 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 187 K C 1.570 178.210 176.600 0.067 0.000 1.046 187 K CA 0.409 56.737 56.287 0.068 0.000 0.952 187 K CB 0.528 33.070 32.500 0.071 0.000 0.753 187 K HN 0.297 nan 8.250 nan 0.000 0.466 188 V N 1.538 121.502 119.914 0.083 0.000 2.649 188 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 188 V C 0.658 176.782 176.094 0.051 0.000 1.054 188 V CA 1.065 63.410 62.300 0.075 0.000 1.073 188 V CB -0.171 31.701 31.823 0.082 0.000 0.699 188 V HN 0.288 nan 8.190 nan 0.000 0.463 189 N N 1.306 120.036 118.700 0.049 0.000 3.114 189 N HA 0.162 4.902 4.740 -0.000 0.000 0.289 189 N C -0.644 174.879 175.510 0.021 0.000 1.519 189 N CA 0.013 53.084 53.050 0.033 0.000 1.026 189 N CB 0.585 39.094 38.487 0.036 0.000 1.306 189 N HN 0.343 nan 8.380 nan 0.000 0.495 190 D N 0.770 121.180 120.400 0.018 0.000 2.911 190 D HA -0.256 4.384 4.640 -0.000 0.000 0.227 190 D C 0.528 176.830 176.300 0.003 0.000 1.164 190 D CA 0.990 54.994 54.000 0.008 0.000 0.782 190 D CB -1.105 39.696 40.800 0.001 0.000 1.094 190 D HN 0.630 nan 8.370 nan 0.000 0.425 191 A N -1.145 121.682 122.820 0.011 0.000 2.847 191 A HA -0.338 3.982 4.320 -0.000 0.000 0.263 191 A C 0.687 178.258 177.584 -0.022 0.000 1.391 191 A CA 1.813 53.852 52.037 0.004 0.000 0.866 191 A CB -1.495 17.508 19.000 0.004 0.000 1.057 191 A HN 0.453 nan 8.150 nan 0.000 0.673 192 K N 0.191 120.574 120.400 -0.027 0.000 2.414 192 K HA 0.230 4.550 4.320 -0.000 0.000 0.272 192 K C 0.354 176.875 176.600 -0.132 0.000 0.993 192 K CA 0.220 56.469 56.287 -0.062 0.000 0.964 192 K CB 0.528 32.999 32.500 -0.049 0.000 0.925 192 K HN 0.619 nan 8.250 nan 0.000 0.487 193 E N 0.987 121.082 120.200 -0.176 0.000 2.200 193 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 193 E C -0.445 175.898 176.600 -0.427 0.000 1.015 193 E CA -0.541 55.681 56.400 -0.297 0.000 0.819 193 E CB 0.982 30.556 29.700 -0.209 0.000 1.081 193 E HN 0.675 nan 8.360 nan 0.000 0.397 194 G N 1.784 110.041 108.800 -0.904 0.000 2.735 194 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 194 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 194 G C -1.232 173.173 174.900 -0.825 0.000 1.279 194 G CA -0.605 43.940 45.100 -0.924 0.000 1.019 194 G HN 0.432 nan 8.290 nan 0.000 0.497 195 V N 0.848 120.605 119.914 -0.262 0.000 2.577 195 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 195 V C -0.159 176.044 176.094 0.182 0.000 1.052 195 V CA -0.502 61.791 62.300 -0.011 0.000 0.891 195 V CB 1.277 33.080 31.823 -0.033 0.000 1.017 195 V HN 0.610 nan 8.190 nan 0.000 0.436 196 L N 2.861 124.275 121.223 0.319 0.000 2.397 196 L HA 0.311 4.650 4.340 -0.000 0.000 0.271 196 L C 1.468 178.410 176.870 0.121 0.000 1.148 196 L CA 0.218 55.195 54.840 0.230 0.000 0.825 196 L CB 1.362 43.550 42.059 0.216 0.000 1.117 196 L HN 0.658 nan 8.230 nan 0.000 0.456 197 T N -0.430 114.170 114.554 0.078 0.000 3.044 197 T HA 0.003 4.353 4.350 -0.000 0.000 0.250 197 T C 0.482 175.201 174.700 0.031 0.000 1.081 197 T CA 0.557 62.685 62.100 0.047 0.000 1.040 197 T CB -0.056 68.832 68.868 0.033 0.000 0.962 197 T HN 0.810 nan 8.240 nan 0.000 0.506 198 D N -1.374 119.042 120.400 0.027 0.000 2.563 198 D HA 0.258 4.898 4.640 -0.000 0.000 0.256 198 D C 1.155 177.456 176.300 0.002 0.000 1.400 198 D CA 0.432 54.437 54.000 0.009 0.000 0.800 198 D CB -0.428 40.369 40.800 -0.005 0.000 1.145 198 D HN 0.256 nan 8.370 nan 0.000 0.501 199 G N 0.692 109.498 108.800 0.010 0.000 2.143 199 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 199 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 199 G C -0.082 174.783 174.900 -0.058 0.000 0.981 199 G CA 0.223 45.311 45.100 -0.020 0.000 0.665 199 G HN 0.437 nan 8.290 nan 0.000 0.528 200 I N 0.608 121.149 120.570 -0.048 0.000 2.418 200 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 200 I C -0.304 175.758 176.117 -0.092 0.000 1.008 200 I CA -0.871 60.394 61.300 -0.059 0.000 1.104 200 I CB 1.775 39.747 38.000 -0.047 0.000 1.264 200 I HN -0.084 nan 8.210 nan 0.000 0.438 201 Q N 4.395 124.124 119.800 -0.119 0.000 2.282 201 Q HA 0.491 4.831 4.340 -0.000 0.000 0.260 201 Q C -0.220 175.643 176.000 -0.229 0.000 0.964 201 Q CA -0.361 55.288 55.803 -0.257 0.000 0.880 201 Q CB 2.481 30.937 28.738 -0.470 0.000 1.286 201 Q HN 0.801 nan 8.270 nan 0.000 0.445 202 T N -1.760 112.611 114.554 -0.305 0.000 2.937 202 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 202 T C -0.248 174.187 174.700 -0.441 0.000 1.012 202 T CA -0.506 61.499 62.100 -0.158 0.000 0.997 202 T CB 0.707 69.543 68.868 -0.053 0.000 1.136 202 T HN 0.347 nan 8.240 nan 0.000 0.551 203 F N 1.392 121.309 119.950 -0.055 0.000 2.584 203 F HA 0.363 4.890 4.527 -0.000 0.000 0.328 203 F C -1.764 173.998 175.800 -0.064 0.000 1.407 203 F CA -1.962 55.993 58.000 -0.075 0.000 1.145 203 F CB 1.605 40.538 39.000 -0.111 0.000 1.440 203 F HN 0.441 nan 8.300 nan 0.000 0.580 204 P HA 0.048 nan 4.420 nan 0.000 0.226 204 P C 0.067 177.376 177.300 0.015 0.000 1.161 204 P CA 1.074 64.189 63.100 0.024 0.000 0.804 204 P CB 1.092 32.787 31.700 -0.009 0.000 0.829 205 D N -1.512 118.882 120.400 -0.010 0.000 2.825 205 D HA 0.181 4.821 4.640 -0.000 0.000 0.327 205 D C -0.708 175.565 176.300 -0.045 0.000 1.277 205 D CA -1.144 52.828 54.000 -0.046 0.000 0.950 205 D CB 1.170 41.940 40.800 -0.051 0.000 1.438 205 D HN -0.327 nan 8.370 nan 0.000 0.526 206 R N 0.088 120.544 120.500 -0.074 0.000 2.474 206 R HA 0.117 4.457 4.340 -0.000 0.000 0.290 206 R C -0.888 175.424 176.300 0.020 0.000 0.918 206 R CA 1.081 57.158 56.100 -0.039 0.000 1.130 206 R CB -0.265 30.031 30.300 -0.006 0.000 0.881 206 R HN 0.272 nan 8.270 nan 0.000 0.416 207 T N 4.236 118.832 114.554 0.069 0.000 2.971 207 T HA 0.219 4.569 4.350 -0.000 0.000 0.304 207 T C -1.614 173.248 174.700 0.271 0.000 1.038 207 T CA -0.693 61.465 62.100 0.097 0.000 1.007 207 T CB 1.549 70.432 68.868 0.025 0.000 1.055 207 T HN 0.566 nan 8.240 nan 0.000 0.451 208 D N 2.275 122.821 120.400 0.242 0.000 2.323 208 D HA 0.324 4.964 4.640 -0.000 0.000 0.242 208 D C -0.732 175.662 176.300 0.157 0.000 1.347 208 D CA -0.432 53.772 54.000 0.339 0.000 0.988 208 D CB 0.717 41.733 40.800 0.360 0.000 1.314 208 D HN 0.345 nan 8.370 nan 0.000 0.564 209 R N 1.924 122.483 120.500 0.098 0.000 2.574 209 R HA 0.577 4.917 4.340 -0.000 0.000 0.288 209 R C -0.971 175.204 176.300 -0.208 0.000 1.004 209 R CA -0.944 55.070 56.100 -0.144 0.000 0.895 209 R CB 2.452 32.425 30.300 -0.544 0.000 1.191 209 R HN 0.058 nan 8.270 nan 0.000 0.444 210 V N 4.033 123.841 119.914 -0.176 0.000 2.318 210 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 210 V C -0.697 175.303 176.094 -0.158 0.000 1.030 210 V CA -0.849 61.396 62.300 -0.092 0.000 0.844 210 V CB 0.201 32.038 31.823 0.025 0.000 1.015 210 V HN 0.583 nan 8.190 nan 0.000 0.460 211 Y N 4.180 124.537 120.300 0.095 0.000 2.304 211 Y HA 0.386 4.936 4.550 -0.000 0.000 0.328 211 Y C 1.125 177.051 175.900 0.044 0.000 1.123 211 Y CA -0.541 57.627 58.100 0.114 0.000 1.218 211 Y CB 1.139 39.632 38.460 0.055 0.000 1.207 211 Y HN 0.484 nan 8.280 nan 0.000 0.495 212 L N 1.562 122.883 121.223 0.162 0.000 2.463 212 L HA 0.159 4.499 4.340 -0.000 0.000 0.219 212 L C -0.085 176.805 176.870 0.034 0.000 1.088 212 L CA 0.553 55.425 54.840 0.055 0.000 0.849 212 L CB -0.093 41.978 42.059 0.021 0.000 1.012 212 L HN 0.629 nan 8.230 nan 0.000 0.468 213 N N 0.483 119.230 118.700 0.077 0.000 2.696 213 N HA 0.192 4.932 4.740 -0.000 0.000 0.308 213 N C -2.595 172.949 175.510 0.056 0.000 1.915 213 N CA -1.057 52.019 53.050 0.043 0.000 0.906 213 N CB 0.742 39.250 38.487 0.036 0.000 1.284 213 N HN 0.043 nan 8.380 nan 0.000 0.488 214 P HA 0.049 nan 4.420 nan 0.000 0.275 214 P C -0.128 177.197 177.300 0.043 0.000 1.227 214 P CA 0.045 63.163 63.100 0.030 0.000 0.781 214 P CB 1.061 32.765 31.700 0.008 0.000 0.906 215 E N 1.219 121.436 120.200 0.027 0.000 2.459 215 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 215 E C 1.422 178.070 176.600 0.079 0.000 1.055 215 E CA -0.057 56.366 56.400 0.038 0.000 0.957 215 E CB 0.295 30.004 29.700 0.014 0.000 0.952 215 E HN 0.455 nan 8.360 nan 0.000 0.448 216 A N 2.104 124.965 122.820 0.068 0.000 2.084 216 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 216 A C 1.023 178.602 177.584 -0.009 0.000 1.161 216 A CA 0.875 52.941 52.037 0.049 0.000 0.653 216 A CB -0.102 18.896 19.000 -0.003 0.000 0.802 216 A HN 0.559 nan 8.150 nan 0.000 0.457 217 C N 0.119 119.411 119.300 -0.013 0.000 2.396 217 C HA 0.687 5.147 4.460 -0.000 0.000 0.321 217 C C -0.009 174.951 174.990 -0.050 0.000 1.233 217 C CA -0.693 58.272 59.018 -0.088 0.000 1.440 217 C CB 0.685 28.372 27.740 -0.088 0.000 2.110 217 C HN 0.370 nan 8.230 nan 0.000 0.473 218 S N 3.249 118.901 115.700 -0.080 0.000 2.608 218 S HA 0.744 5.214 4.470 -0.000 0.000 0.291 218 S C -0.748 173.763 174.600 -0.148 0.000 1.146 218 S CA -0.564 57.603 58.200 -0.055 0.000 1.043 218 S CB 1.700 64.915 63.200 0.025 0.000 1.037 218 S HN 0.685 nan 8.310 nan 0.000 0.520 219 V N 3.086 122.907 119.914 -0.155 0.000 2.444 219 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 219 V C -0.537 175.339 176.094 -0.363 0.000 1.022 219 V CA -0.538 61.582 62.300 -0.301 0.000 0.850 219 V CB 1.264 32.876 31.823 -0.353 0.000 0.992 219 V HN 0.770 nan 8.190 nan 0.000 0.426 220 I N 5.043 125.381 120.570 -0.387 0.000 2.315 220 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 220 I C -0.107 175.822 176.117 -0.313 0.000 1.006 220 I CA -0.331 60.804 61.300 -0.276 0.000 1.265 220 I CB 0.601 38.438 38.000 -0.272 0.000 1.387 220 I HN 0.566 nan 8.210 nan 0.000 0.475 221 H N 4.940 123.979 119.070 -0.051 0.000 2.541 221 H HA 0.219 4.775 4.556 -0.000 0.000 0.316 221 H C -1.007 174.303 175.328 -0.029 0.000 1.043 221 H CA -0.571 55.455 56.048 -0.037 0.000 1.232 221 H CB 1.741 31.487 29.762 -0.025 0.000 1.406 221 H HN 0.461 nan 8.280 nan 0.000 0.469 222 D N 2.858 123.291 120.400 0.054 0.000 2.462 222 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 222 D C 0.972 177.288 176.300 0.026 0.000 1.117 222 D CA -0.576 53.441 54.000 0.028 0.000 0.900 222 D CB 0.777 41.579 40.800 0.004 0.000 1.039 222 D HN 0.581 nan 8.370 nan 0.000 0.516 223 A N 2.745 125.582 122.820 0.029 0.000 2.076 223 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 223 A C 1.885 179.473 177.584 0.006 0.000 1.160 223 A CA 1.650 53.697 52.037 0.017 0.000 0.653 223 A CB -0.215 18.792 19.000 0.011 0.000 0.801 223 A HN 0.553 nan 8.150 nan 0.000 0.455 224 T N -0.294 114.261 114.554 0.003 0.000 2.866 224 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 224 T C 1.574 176.273 174.700 -0.002 0.000 1.033 224 T CA 0.991 63.089 62.100 -0.003 0.000 1.145 224 T CB -0.216 68.647 68.868 -0.008 0.000 0.866 224 T HN 0.341 nan 8.240 nan 0.000 0.434 225 L N 1.198 122.422 121.223 0.001 0.000 2.599 225 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 225 L C 0.594 177.462 176.870 -0.003 0.000 1.141 225 L CA -0.039 54.801 54.840 -0.001 0.000 0.877 225 L CB -0.584 41.478 42.059 0.005 0.000 1.009 225 L HN 0.322 nan 8.230 nan 0.000 0.447 226 N N 1.553 120.253 118.700 0.001 0.000 2.708 226 N HA -0.216 4.523 4.740 -0.000 0.000 0.255 226 N C -0.117 175.392 175.510 -0.002 0.000 1.046 226 N CA 0.705 53.756 53.050 0.002 0.000 0.715 226 N CB -0.348 38.139 38.487 -0.001 0.000 0.895 226 N HN 0.625 nan 8.380 nan 0.000 0.545 227 R N -2.375 118.123 120.500 -0.002 0.000 2.752 227 R HA 0.765 5.105 4.340 -0.000 0.000 0.271 227 R C -1.295 174.986 176.300 -0.031 0.000 1.026 227 R CA -0.981 55.109 56.100 -0.016 0.000 0.901 227 R CB 1.102 31.389 30.300 -0.022 0.000 1.243 227 R HN -0.005 nan 8.270 nan 0.000 0.463 228 T N 1.088 115.606 114.554 -0.060 0.000 2.886 228 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 228 T C -0.920 173.699 174.700 -0.134 0.000 1.012 228 T CA -0.620 61.404 62.100 -0.126 0.000 0.982 228 T CB 1.034 69.833 68.868 -0.114 0.000 1.018 228 T HN 0.405 nan 8.240 nan 0.000 0.451 229 I N 2.954 123.399 120.570 -0.207 0.000 2.436 229 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 229 I C -0.788 175.162 176.117 -0.278 0.000 1.010 229 I CA -0.899 60.270 61.300 -0.219 0.000 1.098 229 I CB 1.936 39.753 38.000 -0.304 0.000 1.266 229 I HN 0.451 nan 8.210 nan 0.000 0.434 230 D N 5.741 126.023 120.400 -0.196 0.000 2.198 230 D HA 0.405 5.045 4.640 -0.000 0.000 0.245 230 D C -0.607 175.557 176.300 -0.225 0.000 1.079 230 D CA -0.066 53.815 54.000 -0.198 0.000 0.854 230 D CB 2.180 42.907 40.800 -0.123 0.000 1.148 230 D HN 0.050 nan 8.370 nan 0.000 0.456 231 V N 3.000 122.735 119.914 -0.297 0.000 2.304 231 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 231 V C -0.012 175.750 176.094 -0.553 0.000 1.018 231 V CA -0.819 61.262 62.300 -0.364 0.000 0.814 231 V CB 1.413 33.023 31.823 -0.355 0.000 1.021 231 V HN 0.266 nan 8.190 nan 0.000 0.440 232 V N 5.039 124.691 119.914 -0.437 0.000 2.465 232 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 232 V C 0.014 175.674 176.094 -0.723 0.000 1.045 232 V CA -0.523 61.471 62.300 -0.509 0.000 0.938 232 V CB 1.051 32.707 31.823 -0.278 0.000 0.986 232 V HN 0.757 nan 8.190 nan 0.000 0.467 233 H N 4.273 122.994 119.070 -0.582 0.000 2.472 233 H HA 0.617 5.173 4.556 -0.000 0.000 0.338 233 H C -0.778 174.007 175.328 -0.906 0.000 1.133 233 H CA -0.437 55.167 56.048 -0.739 0.000 1.216 233 H CB 1.591 30.684 29.762 -1.114 0.000 1.497 233 H HN 0.695 nan 8.280 nan 0.000 0.500 234 H N 1.185 120.216 119.070 -0.066 0.000 2.806 234 H HA 0.148 4.704 4.556 -0.000 0.000 0.367 234 H C 0.220 175.637 175.328 0.148 0.000 1.136 234 H CA -0.541 55.494 56.048 -0.022 0.000 1.178 234 H CB 1.804 31.471 29.762 -0.159 0.000 1.718 234 H HN 0.849 nan 8.280 nan 0.000 0.540 235 H N -0.307 119.019 119.070 0.427 0.000 3.211 235 H HA -0.163 4.393 4.556 -0.000 0.000 0.240 235 H C 0.577 176.141 175.328 0.394 0.000 1.148 235 H CA 1.289 57.531 56.048 0.323 0.000 1.160 235 H CB -1.607 28.296 29.762 0.235 0.000 1.232 235 H HN 0.781 nan 8.280 nan 0.000 0.321 236 H N -0.185 118.994 119.070 0.182 0.000 2.500 236 H HA 0.444 4.999 4.556 -0.000 0.000 0.351 236 H C 1.187 176.377 175.328 -0.230 0.000 1.281 236 H CA -0.405 55.684 56.048 0.068 0.000 1.368 236 H CB 1.383 31.123 29.762 -0.038 0.000 1.616 236 H HN 0.165 nan 8.280 nan 0.000 0.591 237 L N -0.023 120.831 121.223 -0.615 0.000 2.685 237 L HA 0.335 4.675 4.340 -0.000 0.000 0.235 237 L C -0.675 175.963 176.870 -0.387 0.000 1.070 237 L CA 0.341 54.741 54.840 -0.734 0.000 0.888 237 L CB 0.036 41.389 42.059 -1.178 0.000 1.203 237 L HN 0.705 nan 8.230 nan 0.000 0.499 238 N N -1.927 116.633 118.700 -0.233 0.000 2.629 238 N HA 0.658 5.398 4.740 -0.000 0.000 0.279 238 N C -1.566 173.893 175.510 -0.085 0.000 1.344 238 N CA -0.725 52.257 53.050 -0.113 0.000 0.789 238 N CB 2.345 40.761 38.487 -0.119 0.000 1.508 238 N HN -0.220 nan 8.380 nan 0.000 0.516 239 V N 0.633 120.512 119.914 -0.059 0.000 2.864 239 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 239 V C -0.861 175.300 176.094 0.112 0.000 1.073 239 V CA -0.683 61.547 62.300 -0.117 0.000 0.956 239 V CB 2.158 33.846 31.823 -0.226 0.000 1.023 239 V HN 0.365 nan 8.190 nan 0.000 0.435 240 V N 1.924 121.899 119.914 0.102 0.000 2.588 240 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 240 V C 0.418 176.687 176.094 0.292 0.000 1.042 240 V CA -0.384 62.040 62.300 0.207 0.000 0.877 240 V CB 1.950 33.847 31.823 0.123 0.000 0.996 240 V HN 0.994 nan 8.190 nan 0.000 0.425 241 G N 3.152 112.233 108.800 0.467 0.000 2.332 241 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 241 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 241 G C -1.610 173.626 174.900 0.560 0.000 1.123 241 G CA -0.343 45.065 45.100 0.513 0.000 0.873 241 G HN 0.760 nan 8.290 nan 0.000 0.460 242 W N 3.130 124.559 121.300 0.216 0.000 3.138 242 W HA 0.611 5.271 4.660 -0.000 0.000 0.331 242 W C -1.572 174.996 176.519 0.082 0.000 1.166 242 W CA -1.127 56.328 57.345 0.184 0.000 1.212 242 W CB 1.836 31.353 29.460 0.095 0.000 1.399 242 W HN 0.461 nan 8.180 nan 0.000 0.514 243 N N 6.950 125.259 118.700 -0.651 0.000 2.425 243 N HA 0.266 5.006 4.740 -0.000 0.000 0.289 243 N C -2.152 172.794 175.510 -0.940 0.000 1.074 243 N CA -1.501 50.957 53.050 -0.986 0.000 0.905 243 N CB 3.339 41.511 38.487 -0.525 0.000 1.586 243 N HN 0.197 nan 8.380 nan 0.000 0.490 244 P HA 0.044 nan 4.420 nan 0.000 0.222 244 P C 0.662 177.821 177.300 -0.234 0.000 1.147 244 P CA 1.107 63.985 63.100 -0.371 0.000 0.790 244 P CB 0.159 31.787 31.700 -0.120 0.000 0.780 245 G N 0.656 109.247 108.800 -0.348 0.000 2.787 245 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 245 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 245 G C -1.924 172.460 174.900 -0.860 0.000 1.437 245 G CA -0.211 44.594 45.100 -0.492 0.000 0.872 245 G HN -0.007 nan 8.290 nan 0.000 0.566 246 P HA -0.159 nan 4.420 nan 0.000 0.214 246 P C 2.118 179.221 177.300 -0.328 0.000 1.163 246 P CA 3.008 65.521 63.100 -0.979 0.000 0.883 246 P CB -0.209 31.137 31.700 -0.590 0.000 0.788 247 A N -0.386 122.307 122.820 -0.212 0.000 1.908 247 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 247 A C 2.304 179.866 177.584 -0.037 0.000 1.181 247 A CA 1.725 53.712 52.037 -0.083 0.000 0.627 247 A CB -1.659 17.310 19.000 -0.052 0.000 0.818 247 A HN 0.197 nan 8.150 nan 0.000 0.445 248 L N -0.918 120.282 121.223 -0.038 0.000 2.179 248 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 248 L C 2.569 179.490 176.870 0.086 0.000 1.096 248 L CA 1.855 56.724 54.840 0.048 0.000 0.779 248 L CB -0.421 41.696 42.059 0.096 0.000 0.922 248 L HN 0.322 nan 8.230 nan 0.000 0.443 249 S N -1.321 114.402 115.700 0.039 0.000 2.370 249 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 249 S C 2.062 176.752 174.600 0.150 0.000 1.033 249 S CA 1.701 59.989 58.200 0.147 0.000 1.011 249 S CB -0.468 62.857 63.200 0.207 0.000 0.852 249 S HN 0.466 nan 8.310 nan 0.000 0.457 250 V N 1.038 121.008 119.914 0.094 0.000 2.591 250 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 250 V C 2.237 178.383 176.094 0.088 0.000 1.053 250 V CA 2.376 64.733 62.300 0.094 0.000 1.068 250 V CB -0.687 31.178 31.823 0.071 0.000 0.689 250 V HN 0.672 nan 8.190 nan 0.000 0.462 251 S N 0.251 115.998 115.700 0.079 0.000 2.428 251 S HA 0.087 4.556 4.470 -0.000 0.000 0.230 251 S C 1.071 175.725 174.600 0.091 0.000 1.014 251 S CA 0.467 58.711 58.200 0.073 0.000 0.957 251 S CB -0.675 62.563 63.200 0.063 0.000 0.784 251 S HN 0.634 nan 8.310 nan 0.000 0.499 252 M N 1.920 121.594 119.600 0.123 0.000 2.184 252 M HA 0.278 4.758 4.480 -0.000 0.000 0.351 252 M C 1.463 177.839 176.300 0.127 0.000 1.395 252 M CA 0.080 55.464 55.300 0.141 0.000 1.117 252 M CB 1.006 33.729 32.600 0.204 0.000 1.708 252 M HN 0.365 nan 8.290 nan 0.000 0.468 253 G N 1.503 110.362 108.800 0.099 0.000 2.650 253 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 253 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 253 G C 0.578 175.527 174.900 0.082 0.000 1.136 253 G CA 0.311 45.459 45.100 0.081 0.000 0.789 253 G HN 0.848 nan 8.290 nan 0.000 0.536 254 D N -1.318 119.141 120.400 0.099 0.000 2.402 254 D HA 0.216 4.856 4.640 -0.000 0.000 0.216 254 D C 0.502 176.880 176.300 0.129 0.000 1.128 254 D CA -0.319 53.729 54.000 0.079 0.000 0.833 254 D CB 0.117 40.943 40.800 0.044 0.000 0.971 254 D HN 0.258 nan 8.370 nan 0.000 0.503 255 M N 0.638 120.347 119.600 0.182 0.000 2.324 255 M HA 0.412 4.892 4.480 -0.000 0.000 0.288 255 M C -2.982 173.462 176.300 0.240 0.000 1.097 255 M CA -2.037 53.431 55.300 0.280 0.000 0.928 255 M CB 2.760 35.576 32.600 0.359 0.000 1.648 255 M HN -0.360 nan 8.290 nan 0.000 0.460 256 P HA 0.149 nan 4.420 nan 0.000 0.272 256 P C -0.452 176.983 177.300 0.224 0.000 1.223 256 P CA -0.004 63.218 63.100 0.203 0.000 0.784 256 P CB 0.532 32.351 31.700 0.198 0.000 0.923 257 D N 0.545 121.050 120.400 0.175 0.000 2.157 257 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 257 D C 0.907 177.360 176.300 0.256 0.000 1.004 257 D CA 1.754 55.862 54.000 0.180 0.000 0.854 257 D CB -0.426 40.453 40.800 0.132 0.000 0.936 257 D HN 0.435 nan 8.370 nan 0.000 0.446 258 D N -1.134 119.392 120.400 0.210 0.000 2.339 258 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 258 D C 2.022 178.378 176.300 0.094 0.000 1.050 258 D CA 0.410 54.501 54.000 0.151 0.000 0.856 258 D CB -0.199 40.642 40.800 0.068 0.000 0.922 258 D HN 0.209 nan 8.370 nan 0.000 0.518 259 G N 0.907 109.878 108.800 0.285 0.000 2.503 259 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 259 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 259 G C 1.477 176.448 174.900 0.119 0.000 1.131 259 G CA 1.192 46.547 45.100 0.426 0.000 0.756 259 G HN 0.512 nan 8.290 nan 0.000 0.572 260 Y N 0.275 120.547 120.300 -0.047 0.000 2.483 260 Y HA 0.182 4.732 4.550 -0.000 0.000 0.291 260 Y C 2.380 177.995 175.900 -0.475 0.000 1.143 260 Y CA 1.188 59.010 58.100 -0.464 0.000 1.289 260 Y CB -0.159 38.081 38.460 -0.366 0.000 0.983 260 Y HN 0.128 nan 8.280 nan 0.000 0.556 261 K N 0.384 120.127 120.400 -1.096 0.000 2.296 261 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 261 K C 1.255 177.622 176.600 -0.389 0.000 1.048 261 K CA 1.395 57.199 56.287 -0.805 0.000 0.966 261 K CB 0.003 32.119 32.500 -0.639 0.000 0.754 261 K HN 0.563 nan 8.250 nan 0.000 0.466 262 T N -1.475 112.923 114.554 -0.259 0.000 3.174 262 T HA 0.225 4.575 4.350 -0.000 0.000 0.269 262 T C -0.072 174.590 174.700 -0.063 0.000 1.017 262 T CA -0.787 61.283 62.100 -0.051 0.000 0.899 262 T CB -0.377 68.620 68.868 0.215 0.000 1.077 262 T HN 0.088 nan 8.240 nan 0.000 0.552 263 F N -1.004 118.664 119.950 -0.470 0.000 2.645 263 F HA 0.856 5.383 4.527 -0.000 0.000 0.310 263 F C -1.847 173.723 175.800 -0.384 0.000 1.102 263 F CA -1.852 55.894 58.000 -0.425 0.000 0.952 263 F CB 1.623 40.194 39.000 -0.716 0.000 1.326 263 F HN -0.099 nan 8.300 nan 0.000 0.456 264 V N 1.924 121.771 119.914 -0.113 0.000 2.709 264 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 264 V C -1.100 175.049 176.094 0.093 0.000 1.062 264 V CA -0.762 61.340 62.300 -0.330 0.000 0.901 264 V CB 1.575 33.063 31.823 -0.558 0.000 1.003 264 V HN 1.168 nan 8.190 nan 0.000 0.425 265 C N 5.796 125.137 119.300 0.069 0.000 2.435 265 C HA 0.656 5.116 4.460 -0.000 0.000 0.375 265 C C 0.161 175.255 174.990 0.173 0.000 1.281 265 C CA -0.571 58.520 59.018 0.122 0.000 1.963 265 C CB 0.560 28.343 27.740 0.073 0.000 2.490 265 C HN 0.647 nan 8.230 nan 0.000 0.557 266 V N 4.675 124.783 119.914 0.323 0.000 2.376 266 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 266 V C -0.270 176.006 176.094 0.303 0.000 1.015 266 V CA -0.322 62.157 62.300 0.299 0.000 0.834 266 V CB 1.148 33.120 31.823 0.248 0.000 1.001 266 V HN 0.900 nan 8.190 nan 0.000 0.428 267 E N 2.439 122.736 120.200 0.163 0.000 2.183 267 E HA 0.534 4.884 4.350 -0.000 0.000 0.271 267 E C -0.710 175.917 176.600 0.045 0.000 0.919 267 E CA -0.744 55.696 56.400 0.066 0.000 0.781 267 E CB 2.011 31.651 29.700 -0.101 0.000 1.140 267 E HN 0.510 nan 8.360 nan 0.000 0.402 268 T N 2.113 116.719 114.554 0.086 0.000 2.743 268 T HA 0.382 4.732 4.350 -0.000 0.000 0.293 268 T C -0.381 174.292 174.700 -0.044 0.000 0.945 268 T CA -0.463 61.667 62.100 0.050 0.000 1.030 268 T CB 0.555 69.543 68.868 0.200 0.000 0.912 268 T HN 0.144 nan 8.240 nan 0.000 0.483 269 V N 3.388 123.240 119.914 -0.103 0.000 2.971 269 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 269 V C -1.499 174.546 176.094 -0.082 0.000 1.130 269 V CA -1.077 61.089 62.300 -0.224 0.000 0.964 269 V CB 2.487 34.019 31.823 -0.485 0.000 1.029 269 V HN 0.884 nan 8.190 nan 0.000 0.427 270 Y N 2.333 122.536 120.300 -0.163 0.000 2.594 270 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 270 Y C 0.414 176.275 175.900 -0.065 0.000 1.019 270 Y CA 0.017 58.079 58.100 -0.063 0.000 1.306 270 Y CB 1.427 39.900 38.460 0.021 0.000 1.094 270 Y HN 0.742 nan 8.280 nan 0.000 0.534 271 A N 1.874 124.731 122.820 0.062 0.000 1.977 271 A HA 0.076 4.396 4.320 -0.000 0.000 0.197 271 A C 1.649 179.315 177.584 0.137 0.000 1.554 271 A CA 0.697 52.809 52.037 0.126 0.000 1.037 271 A CB 0.060 19.106 19.000 0.077 0.000 1.083 271 A HN 0.542 nan 8.150 nan 0.000 0.471 272 T N 0.559 115.143 114.554 0.050 0.000 2.867 272 T HA 0.358 4.708 4.350 -0.000 0.000 0.268 272 T C 0.748 175.487 174.700 0.065 0.000 1.057 272 T CA 1.448 63.569 62.100 0.035 0.000 1.136 272 T CB -0.192 68.658 68.868 -0.029 0.000 0.874 272 T HN 0.700 nan 8.240 nan 0.000 0.466 273 A N 1.239 124.128 122.820 0.115 0.000 2.498 273 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 273 A C -2.840 174.913 177.584 0.282 0.000 1.075 273 A CA -1.802 50.336 52.037 0.168 0.000 0.714 273 A CB 1.246 20.332 19.000 0.143 0.000 1.299 273 A HN 0.008 nan 8.150 nan 0.000 0.407 274 P HA 0.230 nan 4.420 nan 0.000 0.274 274 P C -0.954 176.380 177.300 0.056 0.000 1.231 274 P CA -0.116 63.065 63.100 0.135 0.000 0.790 274 P CB 0.640 32.398 31.700 0.096 0.000 0.951 275 Q N 1.142 120.854 119.800 -0.147 0.000 2.293 275 Q HA 0.198 4.538 4.340 -0.000 0.000 0.261 275 Q C -0.626 175.296 176.000 -0.130 0.000 0.960 275 Q CA -0.689 54.869 55.803 -0.407 0.000 0.882 275 Q CB 0.970 29.215 28.738 -0.821 0.000 1.275 275 Q HN 0.330 nan 8.270 nan 0.000 0.445 276 Q N 1.366 121.112 119.800 -0.090 0.000 2.256 276 Q HA 0.540 4.880 4.340 -0.000 0.000 0.254 276 Q C -1.051 174.908 176.000 -0.067 0.000 0.916 276 Q CA -0.233 55.546 55.803 -0.040 0.000 0.932 276 Q CB 1.823 30.541 28.738 -0.033 0.000 1.207 276 Q HN 0.658 nan 8.270 nan 0.000 0.426 277 A N 2.033 124.786 122.820 -0.110 0.000 2.325 277 A HA 0.804 5.124 4.320 -0.000 0.000 0.333 277 A C 0.095 177.507 177.584 -0.287 0.000 1.155 277 A CA -0.322 51.577 52.037 -0.230 0.000 0.814 277 A CB 0.940 19.704 19.000 -0.392 0.000 1.206 277 A HN 0.786 nan 8.150 nan 0.000 0.482 278 T N -2.383 112.042 114.554 -0.215 0.000 2.742 278 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 278 T C 1.064 175.677 174.700 -0.144 0.000 1.025 278 T CA 0.342 62.336 62.100 -0.176 0.000 1.020 278 T CB 0.922 69.730 68.868 -0.099 0.000 1.317 278 T HN 0.873 nan 8.240 nan 0.000 0.538 279 E N -0.297 119.854 120.200 -0.083 0.000 2.106 279 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 279 E C 2.211 178.808 176.600 -0.006 0.000 0.984 279 E CA 1.949 58.334 56.400 -0.023 0.000 0.806 279 E CB -1.616 28.083 29.700 -0.002 0.000 0.750 279 E HN 0.952 nan 8.360 nan 0.000 0.458 280 E N -0.357 119.829 120.200 -0.022 0.000 2.170 280 E HA 0.304 4.654 4.350 -0.000 0.000 0.191 280 E C 1.588 178.170 176.600 -0.031 0.000 0.981 280 E CA 1.263 57.656 56.400 -0.012 0.000 0.830 280 E CB -0.342 29.351 29.700 -0.011 0.000 0.775 280 E HN 0.823 nan 8.360 nan 0.000 0.470 281 K N 2.182 122.544 120.400 -0.063 0.000 2.592 281 K HA 0.505 4.825 4.320 -0.000 0.000 0.212 281 K C -2.903 173.614 176.600 -0.139 0.000 1.013 281 K CA -1.761 54.477 56.287 -0.082 0.000 1.034 281 K CB 0.482 32.951 32.500 -0.051 0.000 1.292 281 K HN 0.215 nan 8.250 nan 0.000 0.521 282 P HA 0.056 nan 4.420 nan 0.000 0.269 282 P C 0.063 177.254 177.300 -0.181 0.000 1.215 282 P CA 0.151 63.070 63.100 -0.301 0.000 0.780 282 P CB 1.079 32.405 31.700 -0.624 0.000 0.898 283 S N 2.830 118.471 115.700 -0.098 0.000 2.562 283 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 283 S C -0.030 174.548 174.600 -0.037 0.000 1.281 283 S CA -0.652 57.522 58.200 -0.044 0.000 1.045 283 S CB 0.985 64.203 63.200 0.030 0.000 0.962 283 S HN 0.388 nan 8.310 nan 0.000 0.503 284 R N 0.532 120.999 120.500 -0.056 0.000 2.698 284 R HA 0.705 5.045 4.340 -0.000 0.000 0.275 284 R C -1.872 174.479 176.300 0.086 0.000 1.001 284 R CA -0.849 55.196 56.100 -0.092 0.000 0.896 284 R CB 1.765 31.823 30.300 -0.404 0.000 1.218 284 R HN 0.565 nan 8.270 nan 0.000 0.462 285 L N 1.305 122.604 121.223 0.127 0.000 2.455 285 L HA 0.847 5.187 4.340 -0.000 0.000 0.264 285 L C -1.569 175.423 176.870 0.203 0.000 0.968 285 L CA -0.236 54.746 54.840 0.237 0.000 0.827 285 L CB 2.210 44.384 42.059 0.192 0.000 1.317 285 L HN 0.866 nan 8.230 nan 0.000 0.407 286 A N 3.901 126.888 122.820 0.279 0.000 2.572 286 A HA 0.829 5.149 4.320 -0.000 0.000 0.295 286 A C -1.635 176.078 177.584 0.216 0.000 1.072 286 A CA -0.500 51.666 52.037 0.216 0.000 0.691 286 A CB 1.959 21.104 19.000 0.243 0.000 1.291 286 A HN 0.651 nan 8.150 nan 0.000 0.404 287 Q N 0.292 120.171 119.800 0.131 0.000 2.345 287 Q HA 0.655 4.995 4.340 -0.000 0.000 0.275 287 Q C -1.626 174.399 176.000 0.041 0.000 1.063 287 Q CA -0.357 55.485 55.803 0.066 0.000 0.819 287 Q CB 2.377 31.142 28.738 0.044 0.000 1.356 287 Q HN 0.708 nan 8.270 nan 0.000 0.418 288 T N 3.902 118.459 114.554 0.004 0.000 2.861 288 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 288 T C -0.732 173.941 174.700 -0.046 0.000 1.003 288 T CA -0.405 61.693 62.100 -0.003 0.000 0.977 288 T CB 0.670 69.591 68.868 0.089 0.000 0.996 288 T HN 0.445 nan 8.240 nan 0.000 0.448 289 I N 2.127 122.664 120.570 -0.055 0.000 2.498 289 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 289 I C -0.670 175.515 176.117 0.114 0.000 1.032 289 I CA -0.813 60.503 61.300 0.025 0.000 1.073 289 I CB 1.821 39.888 38.000 0.112 0.000 1.251 289 I HN 0.566 nan 8.210 nan 0.000 0.426 290 C N 5.036 124.421 119.300 0.142 0.000 2.698 290 C HA 0.743 5.203 4.460 -0.000 0.000 0.309 290 C C 0.021 175.091 174.990 0.134 0.000 1.186 290 C CA -0.753 58.377 59.018 0.187 0.000 1.474 290 C CB 1.545 29.335 27.740 0.083 0.000 2.020 290 C HN 0.565 nan 8.230 nan 0.000 0.474 291 V N -0.031 119.962 119.914 0.132 0.000 2.815 291 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 291 V C -0.084 176.015 176.094 0.009 0.000 1.064 291 V CA -0.588 61.731 62.300 0.032 0.000 0.952 291 V CB 1.461 33.272 31.823 -0.021 0.000 1.020 291 V HN 1.359 nan 8.190 nan 0.000 0.439 292 A N 2.218 125.029 122.820 -0.016 0.000 2.488 292 A HA 0.644 4.964 4.320 -0.000 0.000 0.295 292 A C -0.427 177.145 177.584 -0.021 0.000 1.045 292 A CA -0.898 51.130 52.037 -0.015 0.000 0.703 292 A CB 1.358 20.352 19.000 -0.010 0.000 1.271 292 A HN 0.808 nan 8.150 nan 0.000 0.400 293 K N 1.064 121.453 120.400 -0.018 0.000 2.233 293 K HA 0.654 4.974 4.320 -0.000 0.000 0.239 293 K C 1.147 177.743 176.600 -0.007 0.000 1.064 293 K CA 0.245 56.523 56.287 -0.015 0.000 0.884 293 K CB 0.088 32.578 32.500 -0.017 0.000 1.166 293 K HN 1.746 nan 8.250 nan 0.000 0.512 294 R N 0.000 120.498 120.500 -0.004 0.000 2.786 294 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 294 R CA 0.000 56.101 56.100 0.002 0.000 0.921 294 R CB 0.000 30.300 30.300 0.001 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535