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 1r6k_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAKRLDACQ DQLLELYEEN SIDIHKHIMH WKCIRLESVL LHKAKQMGLS DATA SEQUENCE HIGLQVVPPL TVSETKGHNA IEMQMHLESL AKTQYGVEPW TLQDTSYEMW DATA SEQUENCE LTPPKRCFKK QGNTVEVKFX XXXXXVMEYV VWTHIYLQDN DSWVKVTSSV DATA SEQUENCE DAKGIYYTCG QFKTYYVNFN KEAQKYGSTN HWEVCYGSTV ICS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.004 0.000 1.274 3 A CA 0.000 52.038 52.037 0.003 0.000 0.836 3 A CB 0.000 19.001 19.000 0.002 0.000 0.831 4 I N 1.184 121.756 120.570 0.004 0.000 2.151 4 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 4 I C 2.458 178.580 176.117 0.007 0.000 1.080 4 I CA 2.255 63.559 61.300 0.006 0.000 1.339 4 I CB -0.102 37.901 38.000 0.005 0.000 1.039 4 I HN 0.483 nan 8.210 nan 0.000 0.409 5 A N 0.543 123.367 122.820 0.008 0.000 2.024 5 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 5 A C 2.442 180.030 177.584 0.008 0.000 1.164 5 A CA 2.367 54.410 52.037 0.009 0.000 0.643 5 A CB -0.903 18.102 19.000 0.010 0.000 0.806 5 A HN 0.532 nan 8.150 nan 0.000 0.451 6 K N -0.011 120.393 120.400 0.006 0.000 2.067 6 K HA 0.050 4.369 4.320 -0.001 0.000 0.203 6 K C 2.141 178.743 176.600 0.004 0.000 1.048 6 K CA 1.020 57.309 56.287 0.004 0.000 0.954 6 K CB -0.545 31.956 32.500 0.003 0.000 0.737 6 K HN 0.601 nan 8.250 nan 0.000 0.444 7 R N -0.171 120.331 120.500 0.004 0.000 2.083 7 R HA -0.057 4.282 4.340 -0.001 0.000 0.237 7 R C 2.393 178.695 176.300 0.003 0.000 1.137 7 R CA 1.440 57.541 56.100 0.002 0.000 0.951 7 R CB -0.687 29.614 30.300 0.003 0.000 0.851 7 R HN 0.340 nan 8.270 nan 0.000 0.434 8 L N 1.615 122.841 121.223 0.006 0.000 2.042 8 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 8 L C 2.141 179.015 176.870 0.007 0.000 1.076 8 L CA 2.677 57.522 54.840 0.008 0.000 0.749 8 L CB -1.023 41.043 42.059 0.012 0.000 0.893 8 L HN 0.336 nan 8.230 nan 0.000 0.432 9 D N -0.921 119.484 120.400 0.008 0.000 2.084 9 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 9 D C 2.117 178.420 176.300 0.005 0.000 0.990 9 D CA 1.914 55.919 54.000 0.008 0.000 0.826 9 D CB -0.908 39.897 40.800 0.008 0.000 0.971 9 D HN 0.662 nan 8.370 nan 0.000 0.453 10 A N -0.384 122.437 122.820 0.002 0.000 1.873 10 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 10 A C 2.642 180.224 177.584 -0.004 0.000 1.193 10 A CA 2.293 54.329 52.037 -0.001 0.000 0.629 10 A CB -1.393 17.606 19.000 -0.003 0.000 0.826 10 A HN 0.807 nan 8.150 nan 0.000 0.447 11 C N -0.502 118.794 119.300 -0.007 0.000 2.393 11 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 11 C C 2.807 177.788 174.990 -0.016 0.000 1.215 11 C CA 1.830 60.838 59.018 -0.016 0.000 1.743 11 C CB -1.575 26.155 27.740 -0.016 0.000 2.044 11 C HN 0.695 nan 8.230 nan 0.000 0.464 12 Q N -0.197 119.602 119.800 -0.002 0.000 2.291 12 Q HA -0.167 4.173 4.340 -0.001 0.000 0.205 12 Q C 1.569 177.584 176.000 0.024 0.000 0.970 12 Q CA 1.846 57.656 55.803 0.013 0.000 0.876 12 Q CB -0.199 28.551 28.738 0.020 0.000 0.935 12 Q HN 0.715 nan 8.270 nan 0.000 0.455 13 D N 0.524 120.933 120.400 0.015 0.000 2.097 13 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 13 D C 1.771 178.082 176.300 0.019 0.000 0.984 13 D CA 0.974 54.986 54.000 0.020 0.000 0.826 13 D CB -0.040 40.767 40.800 0.011 0.000 0.973 13 D HN 0.169 nan 8.370 nan 0.000 0.460 14 Q N -0.012 119.788 119.800 0.000 0.000 2.084 14 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 14 Q C 2.132 178.122 176.000 -0.017 0.000 0.978 14 Q CA 0.898 56.694 55.803 -0.013 0.000 0.844 14 Q CB -0.106 28.614 28.738 -0.031 0.000 0.898 14 Q HN 0.307 nan 8.270 nan 0.000 0.426 15 L N 0.159 121.368 121.223 -0.024 0.000 2.017 15 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 15 L C 2.458 179.411 176.870 0.138 0.000 1.073 15 L CA 0.743 55.563 54.840 -0.034 0.000 0.745 15 L CB -0.475 41.571 42.059 -0.021 0.000 0.894 15 L HN 0.331 nan 8.230 nan 0.000 0.432 16 L N 0.490 121.815 121.223 0.169 0.000 2.012 16 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 16 L C 2.833 179.801 176.870 0.163 0.000 1.073 16 L CA 2.586 57.550 54.840 0.207 0.000 0.748 16 L CB -0.992 41.132 42.059 0.108 0.000 0.891 16 L HN 0.336 nan 8.230 nan 0.000 0.431 17 E N -0.308 119.944 120.200 0.087 0.000 2.085 17 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 17 E C 2.130 178.766 176.600 0.061 0.000 0.994 17 E CA 1.853 58.289 56.400 0.060 0.000 0.801 17 E CB -1.124 28.593 29.700 0.028 0.000 0.743 17 E HN 0.654 nan 8.360 nan 0.000 0.453 18 L N -1.231 120.014 121.223 0.038 0.000 1.989 18 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 18 L C 2.812 179.710 176.870 0.046 0.000 1.071 18 L CA 1.841 56.681 54.840 0.000 0.000 0.749 18 L CB -0.538 41.486 42.059 -0.057 0.000 0.890 18 L HN 0.378 nan 8.230 nan 0.000 0.431 19 Y N 0.484 120.825 120.300 0.068 0.000 2.114 19 Y HA -0.289 4.261 4.550 -0.001 0.000 0.282 19 Y C 2.624 178.539 175.900 0.026 0.000 1.165 19 Y CA 1.628 59.750 58.100 0.036 0.000 1.148 19 Y CB -0.456 38.028 38.460 0.039 0.000 0.972 19 Y HN 0.233 nan 8.280 nan 0.000 0.504 20 E N -0.434 119.889 120.200 0.204 0.000 2.338 20 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 20 E C 1.910 178.560 176.600 0.082 0.000 1.007 20 E CA 0.736 57.204 56.400 0.113 0.000 0.849 20 E CB -0.063 29.686 29.700 0.082 0.000 0.774 20 E HN 0.585 nan 8.360 nan 0.000 0.506 21 E N 1.003 121.251 120.200 0.079 0.000 2.216 21 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 21 E C -0.075 176.559 176.600 0.057 0.000 0.988 21 E CA 0.184 56.615 56.400 0.051 0.000 0.834 21 E CB 0.237 29.954 29.700 0.028 0.000 0.772 21 E HN 0.069 nan 8.360 nan 0.000 0.479 22 N N 1.406 120.157 118.700 0.085 0.000 2.705 22 N HA -0.187 4.553 4.740 -0.001 0.000 0.255 22 N C -0.714 174.854 175.510 0.097 0.000 1.008 22 N CA 1.021 54.131 53.050 0.100 0.000 0.742 22 N CB -1.803 36.730 38.487 0.078 0.000 0.906 22 N HN 0.085 nan 8.380 nan 0.000 0.541 23 S N -0.587 115.164 115.700 0.086 0.000 2.584 23 S HA 0.323 4.793 4.470 -0.001 0.000 0.270 23 S C 1.359 176.017 174.600 0.096 0.000 1.346 23 S CA -0.312 57.896 58.200 0.014 0.000 1.018 23 S CB 0.635 63.750 63.200 -0.142 0.000 0.899 23 S HN 0.267 nan 8.310 nan 0.000 0.542 24 I N 1.705 122.308 120.570 0.055 0.000 4.082 24 I HA 0.296 4.465 4.170 -0.001 0.000 0.337 24 I C -0.087 176.088 176.117 0.095 0.000 1.352 24 I CA 0.104 61.470 61.300 0.111 0.000 1.097 24 I CB 0.419 38.456 38.000 0.060 0.000 1.048 24 I HN 0.621 nan 8.210 nan 0.000 0.393 25 D N 0.368 120.758 120.400 -0.016 0.000 2.280 25 D HA 0.091 4.731 4.640 -0.001 0.000 0.243 25 D C 1.430 177.648 176.300 -0.137 0.000 1.129 25 D CA -0.027 53.966 54.000 -0.012 0.000 0.848 25 D CB 0.857 41.658 40.800 0.002 0.000 1.107 25 D HN 0.211 nan 8.370 nan 0.000 0.471 26 I N 4.082 124.630 120.570 -0.037 0.000 2.399 26 I HA -0.296 3.874 4.170 -0.001 0.000 0.254 26 I C 1.377 177.318 176.117 -0.293 0.000 1.146 26 I CA 1.189 62.385 61.300 -0.174 0.000 1.412 26 I CB 0.002 37.752 38.000 -0.417 0.000 1.076 26 I HN 0.560 nan 8.210 nan 0.000 0.432 27 H N 0.925 119.908 119.070 -0.145 0.000 2.457 27 H HA -0.085 4.471 4.556 -0.000 0.000 0.294 27 H C 1.986 177.233 175.328 -0.135 0.000 1.064 27 H CA 0.925 56.898 56.048 -0.123 0.000 1.330 27 H CB 0.034 29.736 29.762 -0.100 0.000 1.395 27 H HN 0.378 nan 8.280 nan 0.000 0.541 28 K N 0.283 120.601 120.400 -0.137 0.000 2.103 28 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 28 K C 1.769 178.263 176.600 -0.177 0.000 1.052 28 K CA 0.614 56.782 56.287 -0.199 0.000 0.945 28 K CB -0.059 32.245 32.500 -0.328 0.000 0.722 28 K HN 0.479 nan 8.250 nan 0.000 0.443 29 H N 0.724 119.771 119.070 -0.039 0.000 2.495 29 H HA 0.081 4.637 4.556 -0.000 0.000 0.287 29 H C 2.144 177.507 175.328 0.058 0.000 1.033 29 H CA 0.562 56.583 56.048 -0.045 0.000 1.307 29 H CB -0.124 29.605 29.762 -0.053 0.000 1.401 29 H HN 0.126 nan 8.280 nan 0.000 0.555 30 I N 0.030 120.660 120.570 0.101 0.000 2.439 30 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 30 I C 2.408 178.588 176.117 0.106 0.000 1.139 30 I CA 0.789 62.150 61.300 0.101 0.000 1.438 30 I CB -0.110 37.878 38.000 -0.020 0.000 1.085 30 I HN 0.160 nan 8.210 nan 0.000 0.427 31 M N -0.478 119.151 119.600 0.049 0.000 2.099 31 M HA -0.224 4.256 4.480 -0.001 0.000 0.262 31 M C 2.511 178.803 176.300 -0.013 0.000 1.067 31 M CA 1.534 56.842 55.300 0.013 0.000 1.124 31 M CB -0.704 31.886 32.600 -0.015 0.000 1.353 31 M HN 0.325 nan 8.290 nan 0.000 0.410 32 H N -0.502 118.487 119.070 -0.135 0.000 2.289 32 H HA -0.249 4.307 4.556 -0.001 0.000 0.296 32 H C 1.783 176.940 175.328 -0.285 0.000 1.091 32 H CA 2.442 58.312 56.048 -0.297 0.000 1.274 32 H CB -0.519 28.968 29.762 -0.457 0.000 1.364 32 H HN 0.481 nan 8.280 nan 0.000 0.490 33 W N 1.349 122.673 121.300 0.040 0.000 2.350 33 W HA -0.114 4.546 4.660 -0.001 0.000 0.289 33 W C 3.062 179.522 176.519 -0.098 0.000 1.215 33 W CA 0.976 58.304 57.345 -0.028 0.000 1.236 33 W CB 0.018 29.474 29.460 -0.007 0.000 1.130 33 W HN 0.217 nan 8.180 nan 0.000 0.541 34 K N -0.462 120.006 120.400 0.113 0.000 2.097 34 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 34 K C 1.818 178.403 176.600 -0.025 0.000 1.050 34 K CA 1.566 57.875 56.287 0.037 0.000 0.938 34 K CB -0.415 32.095 32.500 0.017 0.000 0.718 34 K HN 0.131 nan 8.250 nan 0.000 0.442 35 C N 0.826 120.068 119.300 -0.096 0.000 2.466 35 C HA -0.021 4.439 4.460 -0.001 0.000 0.278 35 C C 2.402 177.303 174.990 -0.148 0.000 1.288 35 C CA 0.029 58.967 59.018 -0.132 0.000 1.722 35 C CB -0.649 26.977 27.740 -0.190 0.000 2.017 35 C HN 0.479 nan 8.230 nan 0.000 0.488 36 I N 1.613 122.044 120.570 -0.232 0.000 2.248 36 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 36 I C 2.668 178.769 176.117 -0.027 0.000 1.107 36 I CA 1.659 62.862 61.300 -0.161 0.000 1.373 36 I CB -1.155 36.754 38.000 -0.152 0.000 1.055 36 I HN 0.359 nan 8.210 nan 0.000 0.418 37 R N 1.332 121.836 120.500 0.006 0.000 2.075 37 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 37 R C 2.186 178.482 176.300 -0.006 0.000 1.126 37 R CA 1.285 57.392 56.100 0.011 0.000 0.963 37 R CB -0.817 29.489 30.300 0.011 0.000 0.858 37 R HN 0.216 nan 8.270 nan 0.000 0.435 38 L N 1.327 122.541 121.223 -0.016 0.000 2.017 38 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 38 L C 2.195 179.062 176.870 -0.005 0.000 1.073 38 L CA 2.283 57.115 54.840 -0.012 0.000 0.745 38 L CB -0.862 41.184 42.059 -0.021 0.000 0.894 38 L HN 0.474 nan 8.230 nan 0.000 0.432 39 E N -1.496 118.694 120.200 -0.017 0.000 2.118 39 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 39 E C 2.165 178.774 176.600 0.016 0.000 0.992 39 E CA 1.376 57.773 56.400 -0.005 0.000 0.804 39 E CB -0.105 29.583 29.700 -0.019 0.000 0.741 39 E HN 0.529 nan 8.360 nan 0.000 0.458 40 S N -0.790 114.919 115.700 0.015 0.000 2.414 40 S HA -0.055 4.415 4.470 -0.001 0.000 0.227 40 S C 1.879 176.506 174.600 0.046 0.000 1.022 40 S CA 0.735 58.953 58.200 0.029 0.000 0.958 40 S CB 0.073 63.282 63.200 0.016 0.000 0.797 40 S HN 0.200 nan 8.310 nan 0.000 0.493 41 V N 2.516 122.449 119.914 0.032 0.000 2.229 41 V HA -0.140 3.980 4.120 -0.001 0.000 0.243 41 V C 2.374 178.525 176.094 0.096 0.000 1.042 41 V CA 1.831 64.161 62.300 0.051 0.000 1.000 41 V CB -0.804 31.035 31.823 0.026 0.000 0.637 41 V HN 0.459 nan 8.190 nan 0.000 0.446 42 L N -0.479 120.778 121.223 0.056 0.000 2.013 42 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 42 L C 2.480 179.383 176.870 0.054 0.000 1.073 42 L CA 1.693 56.562 54.840 0.047 0.000 0.753 42 L CB -0.773 41.301 42.059 0.026 0.000 0.890 42 L HN 0.305 nan 8.230 nan 0.000 0.432 43 L N -0.998 120.260 121.223 0.058 0.000 2.191 43 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 43 L C 2.620 179.533 176.870 0.071 0.000 1.103 43 L CA 0.946 55.816 54.840 0.051 0.000 0.769 43 L CB -0.659 41.429 42.059 0.047 0.000 0.908 43 L HN 0.346 nan 8.230 nan 0.000 0.438 44 H N 0.434 119.505 119.070 0.000 0.000 2.326 44 H HA -0.186 4.370 4.556 -0.001 0.000 0.301 44 H C 2.226 177.553 175.328 -0.001 0.000 1.081 44 H CA 1.784 57.833 56.048 0.000 0.000 1.334 44 H CB 0.196 29.960 29.762 0.003 0.000 1.385 44 H HN -0.043 nan 8.280 nan 0.000 0.504 45 K N 0.522 120.931 120.400 0.015 0.000 2.057 45 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 45 K C 2.218 178.783 176.600 -0.058 0.000 1.049 45 K CA 1.326 57.589 56.287 -0.040 0.000 0.931 45 K CB -0.717 31.793 32.500 0.018 0.000 0.714 45 K HN 0.352 nan 8.250 nan 0.000 0.440 46 A N 0.897 123.700 122.820 -0.029 0.000 1.865 46 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 46 A C 2.124 179.681 177.584 -0.046 0.000 1.191 46 A CA 2.036 54.059 52.037 -0.025 0.000 0.623 46 A CB -0.600 18.398 19.000 -0.004 0.000 0.826 46 A HN 0.404 nan 8.150 nan 0.000 0.444 47 K N -0.947 119.413 120.400 -0.066 0.000 2.365 47 K HA -0.068 4.251 4.320 -0.001 0.000 0.199 47 K C 2.355 178.892 176.600 -0.106 0.000 1.045 47 K CA 1.252 57.494 56.287 -0.076 0.000 0.962 47 K CB -0.227 32.231 32.500 -0.070 0.000 0.759 47 K HN 0.551 nan 8.250 nan 0.000 0.469 48 Q N 0.591 120.299 119.800 -0.153 0.000 2.083 48 Q HA -0.024 4.316 4.340 -0.001 0.000 0.198 48 Q C 1.744 177.692 176.000 -0.087 0.000 0.969 48 Q CA 1.527 57.234 55.803 -0.159 0.000 0.838 48 Q CB -0.673 27.933 28.738 -0.220 0.000 0.900 48 Q HN 0.458 nan 8.270 nan 0.000 0.436 49 M N -0.579 118.982 119.600 -0.065 0.000 2.682 49 M HA 0.283 4.763 4.480 -0.001 0.000 0.235 49 M C 1.597 177.880 176.300 -0.029 0.000 1.114 49 M CA 0.800 56.077 55.300 -0.039 0.000 1.053 49 M CB 0.451 33.035 32.600 -0.027 0.000 1.599 49 M HN 0.654 nan 8.290 nan 0.000 0.520 50 G N 0.433 109.212 108.800 -0.035 0.000 2.284 50 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 50 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 50 G C 0.237 175.127 174.900 -0.018 0.000 1.009 50 G CA -0.491 44.594 45.100 -0.024 0.000 0.625 50 G HN 0.363 nan 8.290 nan 0.000 0.501 51 L N 0.899 122.112 121.223 -0.016 0.000 2.453 51 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 51 L C 1.741 178.597 176.870 -0.024 0.000 1.270 51 L CA 1.250 56.087 54.840 -0.006 0.000 0.822 51 L CB 0.397 42.456 42.059 -0.000 0.000 1.091 51 L HN 0.814 nan 8.230 nan 0.000 0.546 52 S N -3.127 112.557 115.700 -0.027 0.000 2.631 52 S HA 0.185 4.654 4.470 -0.001 0.000 0.248 52 S C -0.175 174.275 174.600 -0.249 0.000 0.949 52 S CA -0.570 57.560 58.200 -0.116 0.000 1.470 52 S CB 0.103 63.243 63.200 -0.100 0.000 1.248 52 S HN 0.713 nan 8.310 nan 0.000 0.662 53 H N 0.232 119.301 119.070 -0.000 0.000 3.129 53 H HA 0.515 5.070 4.556 -0.001 0.000 0.342 53 H C -1.754 173.574 175.328 0.001 0.000 1.092 53 H CA -0.367 55.682 56.048 0.001 0.000 1.310 53 H CB 1.551 31.314 29.762 0.001 0.000 1.932 53 H HN 0.275 nan 8.280 nan 0.000 0.507 54 I N 2.688 123.350 120.570 0.154 0.000 2.439 54 I HA 0.343 4.513 4.170 -0.001 0.000 0.283 54 I C 1.011 177.168 176.117 0.067 0.000 1.023 54 I CA 0.064 61.412 61.300 0.080 0.000 1.100 54 I CB 1.489 39.520 38.000 0.052 0.000 1.238 54 I HN 0.888 nan 8.210 nan 0.000 0.445 55 G N 5.777 114.600 108.800 0.038 0.000 2.561 55 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.289 55 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.289 55 G C 0.419 175.319 174.900 0.000 0.000 1.169 55 G CA 0.323 45.432 45.100 0.015 0.000 0.980 55 G HN 0.533 nan 8.290 nan 0.000 0.550 56 L N 1.348 122.574 121.223 0.005 0.000 2.640 56 L HA 0.319 4.658 4.340 -0.001 0.000 0.230 56 L C 1.432 178.342 176.870 0.065 0.000 1.123 56 L CA 0.211 55.040 54.840 -0.018 0.000 0.900 56 L CB 0.293 42.339 42.059 -0.021 0.000 1.146 56 L HN 0.597 nan 8.230 nan 0.000 0.484 57 Q N 1.721 121.586 119.800 0.107 0.000 2.286 57 Q HA 0.261 4.601 4.340 -0.001 0.000 0.257 57 Q C -0.678 175.450 176.000 0.213 0.000 0.941 57 Q CA -0.338 55.542 55.803 0.128 0.000 0.912 57 Q CB 1.579 30.360 28.738 0.072 0.000 1.192 57 Q HN -0.012 nan 8.270 nan 0.000 0.410 58 V N 4.595 124.597 119.914 0.145 0.000 2.555 58 V HA 0.104 4.224 4.120 -0.001 0.000 0.286 58 V C 0.197 176.251 176.094 -0.067 0.000 1.044 58 V CA -0.489 61.782 62.300 -0.048 0.000 1.026 58 V CB 1.113 32.900 31.823 -0.060 0.000 0.981 58 V HN 0.584 nan 8.190 nan 0.000 0.480 59 V N 7.749 127.586 119.914 -0.129 0.000 2.614 59 V HA 0.232 4.351 4.120 -0.001 0.000 0.291 59 V C -1.702 174.356 176.094 -0.060 0.000 1.049 59 V CA -0.901 61.360 62.300 -0.065 0.000 1.038 59 V CB 0.989 32.774 31.823 -0.063 0.000 0.980 59 V HN 0.837 nan 8.190 nan 0.000 0.481 60 P HA 0.437 nan 4.420 nan 0.000 0.284 60 P C -2.738 174.563 177.300 0.001 0.000 1.292 60 P CA -1.941 61.154 63.100 -0.007 0.000 0.800 60 P CB -0.023 31.686 31.700 0.015 0.000 1.188 61 P HA 0.111 nan 4.420 nan 0.000 0.269 61 P C 0.905 178.235 177.300 0.050 0.000 1.215 61 P CA 0.147 63.258 63.100 0.018 0.000 0.780 61 P CB 0.296 32.007 31.700 0.018 0.000 0.898 62 L N 0.959 122.217 121.223 0.059 0.000 2.131 62 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 62 L C 2.252 179.209 176.870 0.145 0.000 1.092 62 L CA 2.175 57.102 54.840 0.144 0.000 0.759 62 L CB -1.139 40.990 42.059 0.117 0.000 0.903 62 L HN 0.541 nan 8.230 nan 0.000 0.435 63 T N -3.362 111.236 114.554 0.073 0.000 2.770 63 T HA -0.116 4.234 4.350 -0.001 0.000 0.263 63 T C 1.853 176.572 174.700 0.031 0.000 1.039 63 T CA 1.014 63.138 62.100 0.040 0.000 1.142 63 T CB -0.847 68.035 68.868 0.024 0.000 0.868 63 T HN 0.062 nan 8.240 nan 0.000 0.435 64 V N 2.263 122.200 119.914 0.037 0.000 2.317 64 V HA -0.235 3.885 4.120 -0.001 0.000 0.251 64 V C 3.020 179.135 176.094 0.036 0.000 1.065 64 V CA 2.359 64.680 62.300 0.035 0.000 1.049 64 V CB -1.077 30.768 31.823 0.036 0.000 0.651 64 V HN 0.574 nan 8.190 nan 0.000 0.450 65 S N -0.803 114.927 115.700 0.051 0.000 2.414 65 S HA -0.084 4.386 4.470 -0.001 0.000 0.227 65 S C 2.301 176.892 174.600 -0.015 0.000 1.022 65 S CA 1.232 59.457 58.200 0.041 0.000 0.958 65 S CB -0.359 62.901 63.200 0.101 0.000 0.797 65 S HN 0.822 nan 8.310 nan 0.000 0.493 66 E N 1.627 121.803 120.200 -0.041 0.000 2.051 66 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 66 E C 2.060 178.646 176.600 -0.024 0.000 0.991 66 E CA 1.926 58.271 56.400 -0.092 0.000 0.799 66 E CB -1.783 27.865 29.700 -0.086 0.000 0.748 66 E HN 0.506 nan 8.360 nan 0.000 0.449 67 T N -0.199 114.350 114.554 -0.008 0.000 2.652 67 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 67 T C 2.129 176.839 174.700 0.017 0.000 1.039 67 T CA 1.616 63.722 62.100 0.009 0.000 1.153 67 T CB -0.229 68.642 68.868 0.005 0.000 0.863 67 T HN 0.449 nan 8.240 nan 0.000 0.428 68 K N 0.097 120.502 120.400 0.008 0.000 2.057 68 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 68 K C 2.481 179.089 176.600 0.015 0.000 1.049 68 K CA 1.363 57.657 56.287 0.010 0.000 0.931 68 K CB -0.507 32.016 32.500 0.039 0.000 0.714 68 K HN 0.372 nan 8.250 nan 0.000 0.440 69 G N -0.451 108.355 108.800 0.010 0.000 2.422 69 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 69 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 69 G C 1.290 176.180 174.900 -0.017 0.000 1.146 69 G CA 1.312 46.411 45.100 -0.003 0.000 0.769 69 G HN 0.447 nan 8.290 nan 0.000 0.547 70 H N 1.234 120.250 119.070 -0.090 0.000 2.293 70 H HA -0.027 4.528 4.556 -0.001 0.000 0.300 70 H C 2.588 177.831 175.328 -0.141 0.000 1.082 70 H CA 1.926 57.914 56.048 -0.099 0.000 1.308 70 H CB -0.097 29.616 29.762 -0.082 0.000 1.375 70 H HN 0.192 nan 8.280 nan 0.000 0.495 71 N N 0.512 119.106 118.700 -0.176 0.000 2.104 71 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 71 N C 2.036 177.272 175.510 -0.456 0.000 1.024 71 N CA 1.248 54.059 53.050 -0.397 0.000 0.853 71 N CB -0.734 37.353 38.487 -0.667 0.000 1.008 71 N HN 0.531 nan 8.380 nan 0.000 0.424 72 A N 1.614 124.292 122.820 -0.236 0.000 1.892 72 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 72 A C 2.324 179.763 177.584 -0.242 0.000 1.188 72 A CA 1.102 53.078 52.037 -0.101 0.000 0.631 72 A CB -0.796 18.320 19.000 0.192 0.000 0.822 72 A HN 0.245 nan 8.150 nan 0.000 0.447 73 I N -0.976 119.456 120.570 -0.229 0.000 2.454 73 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 73 I C 2.520 178.441 176.117 -0.328 0.000 1.156 73 I CA 1.598 62.756 61.300 -0.236 0.000 1.433 73 I CB -0.225 37.645 38.000 -0.216 0.000 1.082 73 I HN 0.399 nan 8.210 nan 0.000 0.432 74 E N 0.827 120.778 120.200 -0.415 0.000 2.016 74 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 74 E C 2.224 178.544 176.600 -0.467 0.000 0.985 74 E CA 1.363 57.527 56.400 -0.394 0.000 0.802 74 E CB -0.031 29.485 29.700 -0.305 0.000 0.762 74 E HN 0.138 nan 8.360 nan 0.000 0.448 75 M N 0.440 119.618 119.600 -0.704 0.000 2.149 75 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 75 M C 2.282 178.216 176.300 -0.610 0.000 1.064 75 M CA 1.554 56.289 55.300 -0.942 0.000 1.102 75 M CB -1.118 30.290 32.600 -1.986 0.000 1.369 75 M HN 0.274 nan 8.290 nan 0.000 0.408 76 Q N 0.024 119.558 119.800 -0.443 0.000 2.020 76 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 76 Q C 2.097 177.985 176.000 -0.187 0.000 0.982 76 Q CA 1.512 57.202 55.803 -0.189 0.000 0.838 76 Q CB 0.025 28.704 28.738 -0.097 0.000 0.899 76 Q HN 0.479 nan 8.270 nan 0.000 0.423 77 M N -0.718 118.735 119.600 -0.245 0.000 2.175 77 M HA -0.167 4.313 4.480 -0.001 0.000 0.264 77 M C 2.009 178.189 176.300 -0.199 0.000 1.063 77 M CA 1.057 56.216 55.300 -0.235 0.000 1.119 77 M CB -0.297 32.121 32.600 -0.304 0.000 1.377 77 M HN 0.290 nan 8.290 nan 0.000 0.415 78 H N 0.228 119.247 119.070 -0.085 0.000 2.389 78 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 78 H C 2.164 177.514 175.328 0.037 0.000 1.081 78 H CA 1.298 57.403 56.048 0.096 0.000 1.345 78 H CB -0.320 29.477 29.762 0.059 0.000 1.393 78 H HN 0.369 nan 8.280 nan 0.000 0.520 79 L N 0.582 121.757 121.223 -0.081 0.000 2.056 79 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 79 L C 2.423 179.086 176.870 -0.345 0.000 1.078 79 L CA 1.075 55.676 54.840 -0.398 0.000 0.749 79 L CB -0.247 41.592 42.059 -0.367 0.000 0.901 79 L HN 0.275 nan 8.230 nan 0.000 0.433 80 E N -0.701 119.383 120.200 -0.194 0.000 2.118 80 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 80 E C 2.288 178.823 176.600 -0.109 0.000 0.992 80 E CA 1.465 57.776 56.400 -0.150 0.000 0.804 80 E CB -0.111 29.538 29.700 -0.084 0.000 0.741 80 E HN 0.314 nan 8.360 nan 0.000 0.458 81 S N 0.946 116.637 115.700 -0.015 0.000 2.348 81 S HA -0.166 4.304 4.470 -0.001 0.000 0.221 81 S C 2.044 176.635 174.600 -0.016 0.000 1.033 81 S CA 0.990 59.266 58.200 0.126 0.000 1.010 81 S CB -0.233 63.198 63.200 0.385 0.000 0.891 81 S HN 0.193 nan 8.310 nan 0.000 0.442 82 L N 2.027 123.057 121.223 -0.322 0.000 2.043 82 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 82 L C 2.504 179.013 176.870 -0.601 0.000 1.075 82 L CA 2.198 56.457 54.840 -0.967 0.000 0.752 82 L CB -1.071 40.146 42.059 -1.404 0.000 0.891 82 L HN 0.367 nan 8.230 nan 0.000 0.432 83 A N -0.840 121.679 122.820 -0.501 0.000 2.032 83 A HA -0.261 4.058 4.320 -0.001 0.000 0.221 83 A C 2.196 179.669 177.584 -0.186 0.000 1.165 83 A CA 1.980 53.777 52.037 -0.401 0.000 0.645 83 A CB -0.617 18.084 19.000 -0.498 0.000 0.807 83 A HN 0.584 nan 8.150 nan 0.000 0.453 84 K N -0.034 120.289 120.400 -0.128 0.000 2.486 84 K HA -0.003 4.316 4.320 -0.001 0.000 0.194 84 K C 0.893 177.463 176.600 -0.049 0.000 1.033 84 K CA 0.913 57.174 56.287 -0.042 0.000 1.004 84 K CB -0.183 32.319 32.500 0.004 0.000 0.798 84 K HN 0.732 nan 8.250 nan 0.000 0.495 85 T N -1.956 112.535 114.554 -0.105 0.000 2.893 85 T HA 0.035 4.384 4.350 -0.001 0.000 0.279 85 T C 1.205 175.798 174.700 -0.178 0.000 0.991 85 T CA -0.827 61.195 62.100 -0.130 0.000 0.950 85 T CB 1.268 70.061 68.868 -0.126 0.000 1.223 85 T HN 0.165 nan 8.240 nan 0.000 0.585 86 Q N -0.614 118.990 119.800 -0.327 0.000 2.436 86 Q HA -0.036 4.304 4.340 -0.001 0.000 0.209 86 Q C 1.263 177.136 176.000 -0.213 0.000 0.965 86 Q CA 1.144 56.776 55.803 -0.285 0.000 0.910 86 Q CB -0.722 27.798 28.738 -0.364 0.000 0.980 86 Q HN 0.867 nan 8.270 nan 0.000 0.491 87 Y N 0.628 120.961 120.300 0.055 0.000 2.475 87 Y HA 0.177 4.727 4.550 -0.001 0.000 0.289 87 Y C 2.507 178.488 175.900 0.134 0.000 1.121 87 Y CA 0.117 58.286 58.100 0.115 0.000 1.257 87 Y CB 0.088 38.629 38.460 0.136 0.000 1.026 87 Y HN 0.280 nan 8.280 nan 0.000 0.555 88 G N 0.236 109.077 108.800 0.070 0.000 2.471 88 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 88 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 88 G C 1.560 176.523 174.900 0.106 0.000 1.125 88 G CA 1.202 46.292 45.100 -0.017 0.000 0.775 88 G HN 0.379 nan 8.290 nan 0.000 0.548 89 V N -1.769 118.202 119.914 0.095 0.000 3.461 89 V HA 0.231 4.351 4.120 -0.001 0.000 0.267 89 V C 0.809 176.954 176.094 0.085 0.000 1.186 89 V CA -0.025 62.325 62.300 0.083 0.000 1.154 89 V CB -0.482 31.364 31.823 0.038 0.000 0.802 89 V HN 0.302 nan 8.190 nan 0.000 0.474 90 E N 1.657 121.922 120.200 0.108 0.000 2.391 90 E HA 0.257 4.606 4.350 -0.001 0.000 0.255 90 E C -2.453 174.093 176.600 -0.089 0.000 1.187 90 E CA -1.812 54.569 56.400 -0.032 0.000 0.941 90 E CB -0.087 29.525 29.700 -0.146 0.000 1.010 90 E HN 0.320 nan 8.360 nan 0.000 0.458 91 P HA 0.061 nan 4.420 nan 0.000 0.282 91 P C -1.389 175.724 177.300 -0.312 0.000 1.262 91 P CA 0.052 63.066 63.100 -0.143 0.000 0.773 91 P CB 0.253 31.884 31.700 -0.115 0.000 0.879 92 W N 2.316 123.620 121.300 0.007 0.000 2.463 92 W HA 0.290 4.950 4.660 -0.001 0.000 0.316 92 W C 0.362 176.953 176.519 0.120 0.000 1.004 92 W CA -0.279 57.072 57.345 0.011 0.000 1.309 92 W CB 1.306 30.735 29.460 -0.051 0.000 1.288 92 W HN 0.241 nan 8.180 nan 0.000 0.423 93 T N -0.112 114.570 114.554 0.214 0.000 2.882 93 T HA 0.084 4.434 4.350 -0.001 0.000 0.287 93 T C 0.893 175.443 174.700 -0.251 0.000 1.014 93 T CA -0.635 61.527 62.100 0.104 0.000 1.049 93 T CB 1.185 70.094 68.868 0.068 0.000 1.001 93 T HN 0.338 nan 8.240 nan 0.000 0.525 94 L N 0.843 121.803 121.223 -0.439 0.000 2.187 94 L HA -0.065 4.274 4.340 -0.001 0.000 0.213 94 L C 2.659 179.374 176.870 -0.259 0.000 1.100 94 L CA 1.797 56.248 54.840 -0.648 0.000 0.765 94 L CB -1.295 40.577 42.059 -0.311 0.000 0.904 94 L HN 0.978 nan 8.230 nan 0.000 0.437 95 Q N -1.361 118.394 119.800 -0.076 0.000 2.163 95 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 95 Q C 1.454 177.525 176.000 0.118 0.000 0.954 95 Q CA 1.201 57.032 55.803 0.046 0.000 0.851 95 Q CB 0.096 28.883 28.738 0.082 0.000 0.928 95 Q HN 0.456 nan 8.270 nan 0.000 0.459 96 D N 0.454 120.935 120.400 0.136 0.000 2.263 96 D HA -0.104 4.535 4.640 -0.001 0.000 0.208 96 D C 1.238 177.735 176.300 0.329 0.000 0.971 96 D CA 1.664 55.825 54.000 0.268 0.000 0.867 96 D CB 0.096 41.113 40.800 0.361 0.000 0.929 96 D HN 0.421 nan 8.370 nan 0.000 0.492 97 T N -2.158 112.511 114.554 0.192 0.000 3.215 97 T HA 0.184 4.534 4.350 -0.001 0.000 0.271 97 T C 0.615 175.554 174.700 0.399 0.000 1.012 97 T CA -0.560 61.695 62.100 0.258 0.000 0.899 97 T CB -0.038 68.881 68.868 0.085 0.000 1.089 97 T HN -0.036 nan 8.240 nan 0.000 0.552 98 S N 0.352 116.244 115.700 0.319 0.000 2.617 98 S HA 0.331 4.801 4.470 -0.001 0.000 0.269 98 S C 0.700 175.582 174.600 0.470 0.000 1.292 98 S CA -0.794 57.655 58.200 0.415 0.000 1.010 98 S CB 0.692 64.045 63.200 0.256 0.000 0.944 98 S HN 0.273 nan 8.310 nan 0.000 0.536 99 Y N 1.797 122.365 120.300 0.446 0.000 2.373 99 Y HA -0.045 4.505 4.550 -0.001 0.000 0.293 99 Y C 2.255 178.316 175.900 0.268 0.000 1.129 99 Y CA 1.828 60.085 58.100 0.262 0.000 1.226 99 Y CB -0.242 38.373 38.460 0.257 0.000 1.000 99 Y HN 0.799 nan 8.280 nan 0.000 0.549 100 E N -0.339 120.000 120.200 0.231 0.000 2.072 100 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 100 E C 2.108 178.750 176.600 0.071 0.000 0.985 100 E CA 1.340 57.808 56.400 0.114 0.000 0.801 100 E CB -0.927 28.877 29.700 0.173 0.000 0.750 100 E HN 0.463 nan 8.360 nan 0.000 0.452 101 M N 1.065 120.745 119.600 0.134 0.000 2.080 101 M HA -0.109 4.370 4.480 -0.001 0.000 0.260 101 M C 1.933 178.243 176.300 0.016 0.000 1.068 101 M CA 1.486 56.851 55.300 0.107 0.000 1.109 101 M CB -0.688 32.005 32.600 0.154 0.000 1.342 101 M HN 0.394 nan 8.290 nan 0.000 0.405 102 W N -0.171 120.998 121.300 -0.217 0.000 2.387 102 W HA -0.181 4.479 4.660 -0.000 0.000 0.272 102 W C 0.448 176.734 176.519 -0.387 0.000 1.224 102 W CA 0.787 57.906 57.345 -0.376 0.000 1.210 102 W CB 0.014 29.231 29.460 -0.405 0.000 1.125 102 W HN 0.192 nan 8.180 nan 0.000 0.572 103 L N 1.176 122.254 121.223 -0.243 0.000 2.653 103 L HA 0.195 4.534 4.340 -0.001 0.000 0.231 103 L C 0.465 177.242 176.870 -0.156 0.000 1.153 103 L CA 0.840 55.509 54.840 -0.284 0.000 0.933 103 L CB -0.243 41.654 42.059 -0.271 0.000 1.175 103 L HN -0.358 nan 8.230 nan 0.000 0.473 104 T N 1.436 115.920 114.554 -0.118 0.000 2.806 104 T HA 0.303 4.653 4.350 -0.001 0.000 0.290 104 T C -2.438 172.238 174.700 -0.040 0.000 0.966 104 T CA -1.211 60.899 62.100 0.017 0.000 1.060 104 T CB 1.336 70.302 68.868 0.165 0.000 0.927 104 T HN -0.154 nan 8.240 nan 0.000 0.485 105 P HA 0.113 nan 4.420 nan 0.000 0.262 105 P C -2.543 174.644 177.300 -0.188 0.000 1.182 105 P CA -0.971 62.154 63.100 0.042 0.000 0.761 105 P CB -0.288 31.578 31.700 0.277 0.000 0.795 106 P HA 0.154 nan 4.420 nan 0.000 0.276 106 P C -0.015 177.062 177.300 -0.370 0.000 1.243 106 P CA 0.002 62.916 63.100 -0.310 0.000 0.768 106 P CB 0.018 31.568 31.700 -0.250 0.000 0.856 107 K N 3.402 123.614 120.400 -0.313 0.000 2.414 107 K HA 0.082 4.402 4.320 -0.001 0.000 0.272 107 K C 0.840 176.983 176.600 -0.761 0.000 0.993 107 K CA -0.127 55.869 56.287 -0.485 0.000 0.964 107 K CB -0.796 31.498 32.500 -0.342 0.000 0.925 107 K HN 0.590 nan 8.250 nan 0.000 0.487 108 R N -1.962 117.711 120.500 -1.379 0.000 3.531 108 R HA -0.145 4.195 4.340 -0.001 0.000 0.280 108 R C -1.002 174.253 176.300 -1.742 0.000 1.130 108 R CA 0.701 55.452 56.100 -2.249 0.000 0.757 108 R CB -2.951 26.640 30.300 -1.181 0.000 1.218 108 R HN 0.705 nan 8.270 nan 0.000 0.454 109 C N -0.439 118.107 119.300 -1.256 0.000 2.783 109 C HA 0.586 5.045 4.460 -0.001 0.000 0.312 109 C C 0.323 175.070 174.990 -0.406 0.000 1.182 109 C CA -1.083 57.576 59.018 -0.600 0.000 1.432 109 C CB 1.158 28.638 27.740 -0.433 0.000 1.933 109 C HN 0.267 nan 8.230 nan 0.000 0.473 110 F N 2.871 122.930 119.950 0.182 0.000 2.378 110 F HA 0.668 5.195 4.527 -0.000 0.000 0.319 110 F C 0.848 176.747 175.800 0.165 0.000 1.155 110 F CA 0.257 58.362 58.000 0.175 0.000 1.157 110 F CB 0.959 40.009 39.000 0.084 0.000 1.252 110 F HN 0.564 nan 8.300 nan 0.000 0.550 111 K N 0.495 121.089 120.400 0.323 0.000 2.772 111 K HA 0.476 4.795 4.320 -0.001 0.000 0.292 111 K C -2.167 174.528 176.600 0.158 0.000 1.049 111 K CA -1.166 55.231 56.287 0.183 0.000 0.846 111 K CB 2.335 34.575 32.500 -0.433 0.000 1.514 111 K HN 0.751 nan 8.250 nan 0.000 0.373 112 K N 0.037 120.648 120.400 0.352 0.000 2.578 112 K HA 0.335 4.655 4.320 -0.001 0.000 0.287 112 K C -0.848 176.052 176.600 0.500 0.000 1.010 112 K CA -0.950 55.584 56.287 0.411 0.000 0.889 112 K CB 1.225 33.819 32.500 0.157 0.000 1.514 112 K HN 0.523 nan 8.250 nan 0.000 0.424 113 Q N -0.724 119.299 119.800 0.371 0.000 2.470 113 Q HA -0.112 4.228 4.340 -0.001 0.000 0.290 113 Q C -0.475 175.605 176.000 0.134 0.000 1.353 113 Q CA 0.924 56.855 55.803 0.215 0.000 0.787 113 Q CB -1.694 27.145 28.738 0.169 0.000 1.158 113 Q HN 0.896 nan 8.270 nan 0.000 0.426 114 G N 1.664 110.488 108.800 0.039 0.000 2.365 114 G HA2 0.325 4.284 3.960 -0.001 0.000 0.293 114 G HA3 0.325 4.284 3.960 -0.001 0.000 0.293 114 G C 0.240 174.930 174.900 -0.350 0.000 1.128 114 G CA -0.334 44.420 45.100 -0.575 0.000 0.971 114 G HN 0.128 nan 8.290 nan 0.000 0.422 115 N N 1.134 119.689 118.700 -0.241 0.000 2.515 115 N HA 0.306 5.046 4.740 -0.001 0.000 0.279 115 N C 0.142 175.588 175.510 -0.107 0.000 1.164 115 N CA -0.047 52.953 53.050 -0.084 0.000 0.982 115 N CB 1.389 39.926 38.487 0.084 0.000 1.170 115 N HN 0.251 nan 8.380 nan 0.000 0.474 116 T N 0.808 115.347 114.554 -0.026 0.000 2.806 116 T HA 0.380 4.730 4.350 -0.001 0.000 0.290 116 T C 0.090 174.824 174.700 0.058 0.000 0.966 116 T CA -0.356 61.734 62.100 -0.018 0.000 1.060 116 T CB 0.848 69.705 68.868 -0.018 0.000 0.927 116 T HN 0.030 nan 8.240 nan 0.000 0.485 117 V N 3.234 123.170 119.914 0.037 0.000 2.715 117 V HA 0.500 4.620 4.120 -0.001 0.000 0.310 117 V C -0.063 176.079 176.094 0.081 0.000 1.054 117 V CA -0.811 61.521 62.300 0.054 0.000 0.928 117 V CB 2.024 33.820 31.823 -0.045 0.000 1.007 117 V HN 0.855 nan 8.190 nan 0.000 0.437 118 E N 2.618 122.839 120.200 0.035 0.000 2.199 118 E HA 0.689 5.039 4.350 -0.001 0.000 0.269 118 E C -1.936 174.597 176.600 -0.112 0.000 0.899 118 E CA -0.496 55.898 56.400 -0.010 0.000 0.772 118 E CB 2.218 31.899 29.700 -0.031 0.000 1.155 118 E HN 0.430 nan 8.360 nan 0.000 0.408 119 V N 2.736 122.552 119.914 -0.163 0.000 2.483 119 V HA 0.508 4.628 4.120 -0.001 0.000 0.297 119 V C -0.027 175.693 176.094 -0.624 0.000 1.027 119 V CA -0.734 61.278 62.300 -0.479 0.000 0.855 119 V CB 1.077 32.468 31.823 -0.720 0.000 0.995 119 V HN 0.744 nan 8.190 nan 0.000 0.424 120 K N 4.384 124.480 120.400 -0.507 0.000 2.213 120 K HA 0.815 5.135 4.320 -0.001 0.000 0.270 120 K C -0.922 175.435 176.600 -0.405 0.000 1.002 120 K CA -0.315 55.756 56.287 -0.360 0.000 0.868 120 K CB 0.781 33.190 32.500 -0.152 0.000 1.093 120 K HN 0.473 nan 8.250 nan 0.000 0.454 129 M N 0.790 120.399 119.600 0.015 0.000 2.520 129 M HA 0.600 5.080 4.480 -0.001 0.000 0.283 129 M C -0.999 175.150 176.300 -0.252 0.000 1.237 129 M CA -0.475 54.748 55.300 -0.127 0.000 0.885 129 M CB 1.822 34.386 32.600 -0.059 0.000 1.727 129 M HN 0.912 nan 8.290 nan 0.000 0.468 130 E N 0.777 120.717 120.200 -0.434 0.000 2.212 130 E HA 0.722 5.072 4.350 -0.001 0.000 0.270 130 E C -1.704 174.495 176.600 -0.668 0.000 0.956 130 E CA -0.487 55.715 56.400 -0.331 0.000 0.825 130 E CB 2.279 31.880 29.700 -0.165 0.000 1.167 130 E HN 0.446 nan 8.360 nan 0.000 0.400 131 Y N -0.777 119.542 120.300 0.033 0.000 2.588 131 Y HA 0.363 4.912 4.550 -0.001 0.000 0.343 131 Y C -0.552 175.328 175.900 -0.033 0.000 1.065 131 Y CA -1.069 57.066 58.100 0.058 0.000 1.038 131 Y CB 1.333 39.875 38.460 0.136 0.000 1.297 131 Y HN 0.183 nan 8.280 nan 0.000 0.467 132 V N 2.624 122.586 119.914 0.080 0.000 2.472 132 V HA 0.524 4.644 4.120 -0.001 0.000 0.290 132 V C -0.694 175.226 176.094 -0.291 0.000 1.037 132 V CA -0.879 61.269 62.300 -0.254 0.000 0.908 132 V CB 1.525 33.005 31.823 -0.572 0.000 0.985 132 V HN 0.524 nan 8.190 nan 0.000 0.454 133 V N 3.514 123.193 119.914 -0.392 0.000 2.334 133 V HA 0.364 4.483 4.120 -0.001 0.000 0.281 133 V C -0.781 175.115 176.094 -0.329 0.000 1.016 133 V CA -0.805 61.354 62.300 -0.236 0.000 0.832 133 V CB 0.994 32.656 31.823 -0.270 0.000 0.999 133 V HN 0.889 nan 8.190 nan 0.000 0.439 134 W N 3.100 124.475 121.300 0.126 0.000 2.311 134 W HA 0.391 5.051 4.660 -0.001 0.000 0.310 134 W C 1.497 177.990 176.519 -0.042 0.000 1.274 134 W CA -0.385 56.980 57.345 0.033 0.000 1.215 134 W CB 0.652 30.109 29.460 -0.006 0.000 1.227 134 W HN 0.554 nan 8.180 nan 0.000 0.523 135 T N 1.068 115.665 114.554 0.072 0.000 2.857 135 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 135 T C 0.122 174.550 174.700 -0.453 0.000 1.048 135 T CA 1.093 63.053 62.100 -0.233 0.000 1.139 135 T CB -0.267 68.366 68.868 -0.392 0.000 0.874 135 T HN 0.230 nan 8.240 nan 0.000 0.455 136 H N -0.218 118.924 119.070 0.121 0.000 2.727 136 H HA 0.527 5.083 4.556 -0.000 0.000 0.330 136 H C -0.856 174.429 175.328 -0.072 0.000 0.986 136 H CA -0.787 55.222 56.048 -0.066 0.000 1.251 136 H CB 1.026 30.746 29.762 -0.070 0.000 1.493 136 H HN 0.181 nan 8.280 nan 0.000 0.515 137 I N 3.751 124.221 120.570 -0.166 0.000 2.465 137 I HA 0.195 4.365 4.170 -0.001 0.000 0.291 137 I C -0.960 174.968 176.117 -0.316 0.000 1.014 137 I CA -0.847 60.351 61.300 -0.170 0.000 1.093 137 I CB 1.502 39.338 38.000 -0.273 0.000 1.267 137 I HN 0.367 nan 8.210 nan 0.000 0.431 138 Y N 6.342 126.661 120.300 0.032 0.000 2.334 138 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 138 Y C -0.222 175.799 175.900 0.201 0.000 0.960 138 Y CA -0.783 57.412 58.100 0.158 0.000 1.164 138 Y CB 1.005 39.657 38.460 0.321 0.000 1.155 138 Y HN 0.261 nan 8.280 nan 0.000 0.478 139 L N 3.644 124.933 121.223 0.110 0.000 2.307 139 L HA 0.470 4.809 4.340 -0.001 0.000 0.282 139 L C -0.119 176.494 176.870 -0.428 0.000 1.051 139 L CA -0.776 53.973 54.840 -0.152 0.000 0.804 139 L CB 1.668 43.608 42.059 -0.198 0.000 1.197 139 L HN 0.575 nan 8.230 nan 0.000 0.431 140 Q N 2.392 121.741 119.800 -0.753 0.000 2.347 140 Q HA 0.213 4.552 4.340 -0.001 0.000 0.262 140 Q C -1.406 174.281 176.000 -0.521 0.000 0.980 140 Q CA -0.610 54.517 55.803 -1.126 0.000 0.867 140 Q CB 1.526 29.491 28.738 -1.288 0.000 1.242 140 Q HN 0.517 nan 8.270 nan 0.000 0.453 141 D N 3.985 124.146 120.400 -0.399 0.000 2.460 141 D HA 0.259 4.899 4.640 -0.001 0.000 0.232 141 D C -0.242 175.972 176.300 -0.143 0.000 1.079 141 D CA 0.040 53.926 54.000 -0.190 0.000 0.864 141 D CB 0.384 41.121 40.800 -0.105 0.000 1.048 141 D HN 0.797 nan 8.370 nan 0.000 0.523 142 N N 2.903 121.543 118.700 -0.100 0.000 2.065 142 N HA -0.290 4.450 4.740 -0.001 0.000 0.169 142 N C -0.129 175.365 175.510 -0.027 0.000 0.608 142 N CA 1.696 54.723 53.050 -0.038 0.000 1.363 142 N CB -0.975 37.504 38.487 -0.013 0.000 1.390 142 N HN 0.513 nan 8.380 nan 0.000 0.417 143 D N -0.338 120.069 120.400 0.013 0.000 2.479 143 D HA 0.390 5.030 4.640 -0.001 0.000 0.218 143 D C -1.012 175.377 176.300 0.149 0.000 1.177 143 D CA 0.120 54.182 54.000 0.103 0.000 0.830 143 D CB 0.374 41.240 40.800 0.111 0.000 1.014 143 D HN 0.309 nan 8.370 nan 0.000 0.503 144 S N -0.073 115.636 115.700 0.016 0.000 2.565 144 S HA 0.620 5.090 4.470 -0.001 0.000 0.290 144 S C -0.921 173.644 174.600 -0.057 0.000 1.150 144 S CA -0.668 57.587 58.200 0.092 0.000 1.058 144 S CB 1.167 64.404 63.200 0.062 0.000 1.032 144 S HN 0.139 nan 8.310 nan 0.000 0.510 145 W N 0.607 122.023 121.300 0.194 0.000 2.844 145 W HA 0.705 5.364 4.660 -0.000 0.000 0.340 145 W C -1.016 175.677 176.519 0.290 0.000 1.093 145 W CA -0.570 56.930 57.345 0.257 0.000 1.212 145 W CB 1.290 30.982 29.460 0.388 0.000 1.422 145 W HN 0.354 nan 8.180 nan 0.000 0.515 146 V N 1.743 121.882 119.914 0.376 0.000 3.007 146 V HA 0.505 4.624 4.120 -0.001 0.000 0.311 146 V C -0.852 175.248 176.094 0.010 0.000 1.120 146 V CA -1.657 60.775 62.300 0.220 0.000 0.980 146 V CB 2.114 34.002 31.823 0.108 0.000 1.033 146 V HN 0.407 nan 8.190 nan 0.000 0.429 147 K N 2.565 122.907 120.400 -0.098 0.000 2.394 147 K HA 0.774 5.094 4.320 -0.001 0.000 0.260 147 K C -0.990 175.502 176.600 -0.181 0.000 0.967 147 K CA -0.396 55.675 56.287 -0.361 0.000 0.855 147 K CB 1.759 33.967 32.500 -0.487 0.000 1.101 147 K HN 0.693 nan 8.250 nan 0.000 0.433 148 V N -0.475 119.312 119.914 -0.212 0.000 3.164 148 V HA 0.703 4.822 4.120 -0.001 0.000 0.313 148 V C -0.520 175.533 176.094 -0.068 0.000 1.188 148 V CA -0.680 61.569 62.300 -0.085 0.000 1.058 148 V CB 1.558 33.350 31.823 -0.050 0.000 1.110 148 V HN 0.755 nan 8.190 nan 0.000 0.453 149 T N -0.353 114.207 114.554 0.010 0.000 2.888 149 T HA 0.679 5.029 4.350 -0.001 0.000 0.288 149 T C -0.259 174.475 174.700 0.057 0.000 1.063 149 T CA -0.158 61.946 62.100 0.006 0.000 1.010 149 T CB 1.899 70.756 68.868 -0.019 0.000 1.214 149 T HN 1.074 nan 8.240 nan 0.000 0.533 150 S N 0.832 116.547 115.700 0.025 0.000 2.718 150 S HA 0.884 5.354 4.470 -0.001 0.000 0.300 150 S C -0.928 173.533 174.600 -0.233 0.000 1.117 150 S CA -0.699 57.478 58.200 -0.037 0.000 1.002 150 S CB 1.526 64.785 63.200 0.099 0.000 1.092 150 S HN 0.827 nan 8.310 nan 0.000 0.542 151 S N -0.149 115.212 115.700 -0.564 0.000 2.625 151 S HA 0.729 5.199 4.470 -0.001 0.000 0.271 151 S C -1.424 172.715 174.600 -0.769 0.000 1.161 151 S CA -0.781 57.046 58.200 -0.621 0.000 0.820 151 S CB 1.409 64.156 63.200 -0.754 0.000 1.137 151 S HN 0.493 nan 8.310 nan 0.000 0.470 152 V N 1.652 121.326 119.914 -0.400 0.000 2.925 152 V HA 0.800 4.920 4.120 -0.001 0.000 0.311 152 V C -1.157 175.002 176.094 0.108 0.000 1.104 152 V CA -0.767 61.415 62.300 -0.196 0.000 0.954 152 V CB 1.948 33.632 31.823 -0.233 0.000 1.022 152 V HN 1.127 nan 8.190 nan 0.000 0.427 153 D N 2.327 122.886 120.400 0.265 0.000 2.921 153 D HA 0.599 5.239 4.640 -0.001 0.000 0.329 153 D C 0.741 177.270 176.300 0.382 0.000 1.293 153 D CA 0.087 54.275 54.000 0.314 0.000 0.964 153 D CB 1.224 42.231 40.800 0.347 0.000 1.435 153 D HN 0.589 nan 8.370 nan 0.000 0.548 154 A N -0.499 122.517 122.820 0.327 0.000 1.969 154 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 154 A C 1.708 179.648 177.584 0.594 0.000 1.169 154 A CA 1.342 53.627 52.037 0.414 0.000 0.635 154 A CB -0.628 18.512 19.000 0.233 0.000 0.810 154 A HN 0.476 nan 8.150 nan 0.000 0.445 155 K N -1.411 119.197 120.400 0.347 0.000 2.305 155 K HA 0.330 4.650 4.320 -0.001 0.000 0.199 155 K C 0.916 177.438 176.600 -0.129 0.000 1.047 155 K CA 0.499 56.878 56.287 0.154 0.000 0.976 155 K CB 0.133 32.555 32.500 -0.131 0.000 0.765 155 K HN 0.557 nan 8.250 nan 0.000 0.474 156 G N 0.598 109.257 108.800 -0.236 0.000 2.339 156 G HA2 0.078 4.037 3.960 -0.001 0.000 0.275 156 G HA3 0.078 4.037 3.960 -0.001 0.000 0.275 156 G C -1.633 172.849 174.900 -0.696 0.000 1.323 156 G CA -1.110 43.204 45.100 -1.311 0.000 0.927 156 G HN -0.015 nan 8.290 nan 0.000 0.486 157 I N 1.322 121.384 120.570 -0.845 0.000 2.385 157 I HA 0.633 4.803 4.170 -0.001 0.000 0.294 157 I C -0.123 175.455 176.117 -0.898 0.000 0.988 157 I CA -0.770 60.087 61.300 -0.740 0.000 1.265 157 I CB 1.303 38.847 38.000 -0.760 0.000 1.388 157 I HN 0.719 nan 8.210 nan 0.000 0.480 158 Y N 5.185 124.966 120.300 -0.866 0.000 2.609 158 Y HA 0.660 5.210 4.550 -0.001 0.000 0.336 158 Y C -1.381 174.356 175.900 -0.272 0.000 1.129 158 Y CA -1.523 56.084 58.100 -0.822 0.000 1.040 158 Y CB 0.933 38.577 38.460 -1.361 0.000 1.310 158 Y HN 0.493 nan 8.280 nan 0.000 0.460 159 Y N -1.147 119.198 120.300 0.074 0.000 2.587 159 Y HA 0.919 5.469 4.550 -0.000 0.000 0.337 159 Y C -1.099 174.884 175.900 0.139 0.000 1.065 159 Y CA -1.716 56.439 58.100 0.091 0.000 1.126 159 Y CB 1.671 40.225 38.460 0.157 0.000 1.279 159 Y HN 0.691 nan 8.280 nan 0.000 0.489 160 T N 1.805 116.592 114.554 0.389 0.000 2.841 160 T HA 0.345 4.695 4.350 -0.001 0.000 0.285 160 T C -1.511 173.355 174.700 0.277 0.000 0.991 160 T CA -0.491 61.780 62.100 0.285 0.000 0.966 160 T CB 0.801 69.787 68.868 0.197 0.000 0.962 160 T HN 0.887 nan 8.240 nan 0.000 0.438 161 C N 4.430 123.892 119.300 0.270 0.000 3.003 161 C HA 0.749 5.208 4.460 -0.001 0.000 0.241 161 C C 1.143 176.223 174.990 0.152 0.000 1.224 161 C CA 0.747 59.890 59.018 0.209 0.000 1.560 161 C CB -1.903 25.992 27.740 0.259 0.000 1.768 161 C HN 1.270 nan 8.230 nan 0.000 0.440 162 G N 4.267 113.114 108.800 0.078 0.000 2.709 162 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.228 162 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.228 162 G C 0.390 175.247 174.900 -0.072 0.000 1.215 162 G CA 0.236 45.330 45.100 -0.010 0.000 1.003 162 G HN 0.429 nan 8.290 nan 0.000 0.584 163 Q N -0.021 119.627 119.800 -0.253 0.000 2.396 163 Q HA 0.326 4.665 4.340 -0.001 0.000 0.209 163 Q C 0.832 176.703 176.000 -0.215 0.000 0.906 163 Q CA 0.342 55.978 55.803 -0.278 0.000 0.927 163 Q CB 0.518 29.001 28.738 -0.425 0.000 1.069 163 Q HN 0.497 nan 8.270 nan 0.000 0.523 164 F N 1.782 121.742 119.950 0.017 0.000 2.412 164 F HA 0.232 4.759 4.527 -0.001 0.000 0.348 164 F C 0.810 176.598 175.800 -0.020 0.000 1.102 164 F CA -0.436 57.563 58.000 -0.003 0.000 1.196 164 F CB 0.862 39.865 39.000 0.005 0.000 1.144 164 F HN -0.365 nan 8.300 nan 0.000 0.541 165 K N 1.446 121.927 120.400 0.136 0.000 2.156 165 K HA 0.532 4.852 4.320 -0.001 0.000 0.254 165 K C -0.906 175.610 176.600 -0.139 0.000 0.950 165 K CA -0.848 55.401 56.287 -0.062 0.000 0.849 165 K CB 1.990 34.311 32.500 -0.298 0.000 1.100 165 K HN 0.476 nan 8.250 nan 0.000 0.434 166 T N 2.277 116.604 114.554 -0.377 0.000 2.892 166 T HA 0.269 4.618 4.350 -0.001 0.000 0.311 166 T C -1.126 173.322 174.700 -0.421 0.000 1.033 166 T CA -0.664 61.178 62.100 -0.429 0.000 0.991 166 T CB 0.022 68.408 68.868 -0.803 0.000 0.981 166 T HN 0.254 nan 8.240 nan 0.000 0.457 167 Y N 2.792 122.961 120.300 -0.220 0.000 2.335 167 Y HA 0.278 4.828 4.550 -0.000 0.000 0.331 167 Y C 1.008 176.836 175.900 -0.121 0.000 1.094 167 Y CA -0.790 57.180 58.100 -0.217 0.000 1.253 167 Y CB 0.451 38.766 38.460 -0.242 0.000 1.203 167 Y HN 0.772 nan 8.280 nan 0.000 0.508 168 Y N -0.765 119.525 120.300 -0.016 0.000 2.500 168 Y HA 0.629 5.179 4.550 -0.000 0.000 0.246 168 Y C -0.733 175.168 175.900 0.003 0.000 1.146 168 Y CA -0.809 57.297 58.100 0.010 0.000 1.230 168 Y CB -0.075 38.429 38.460 0.073 0.000 1.214 168 Y HN 0.135 nan 8.280 nan 0.000 0.526 169 V N 2.366 122.173 119.914 -0.180 0.000 2.612 169 V HA 0.284 4.404 4.120 -0.001 0.000 0.301 169 V C -1.116 174.739 176.094 -0.398 0.000 1.059 169 V CA -1.012 61.144 62.300 -0.241 0.000 0.886 169 V CB 1.772 33.377 31.823 -0.365 0.000 1.007 169 V HN 0.344 nan 8.190 nan 0.000 0.426 170 N N 3.947 122.462 118.700 -0.307 0.000 2.707 170 N HA 0.373 5.112 4.740 -0.001 0.000 0.235 170 N C 0.808 176.108 175.510 -0.349 0.000 1.028 170 N CA -0.405 52.443 53.050 -0.338 0.000 0.906 170 N CB 0.643 39.003 38.487 -0.213 0.000 1.131 170 N HN 0.628 nan 8.380 nan 0.000 0.509 171 F N 1.489 121.166 119.950 -0.456 0.000 2.147 171 F HA -0.316 4.210 4.527 -0.001 0.000 0.301 171 F C 2.242 177.424 175.800 -1.031 0.000 1.084 171 F CA 0.927 58.470 58.000 -0.762 0.000 1.268 171 F CB -0.006 38.431 39.000 -0.937 0.000 1.009 171 F HN 0.458 nan 8.300 nan 0.000 0.486 172 N N 1.254 119.497 118.700 -0.762 0.000 2.013 172 N HA -0.235 4.505 4.740 -0.001 0.000 0.195 172 N C 2.006 177.363 175.510 -0.256 0.000 1.051 172 N CA 2.824 55.501 53.050 -0.622 0.000 0.851 172 N CB -0.691 37.705 38.487 -0.152 0.000 1.044 172 N HN 0.155 nan 8.380 nan 0.000 0.422 173 K N 0.391 120.685 120.400 -0.177 0.000 2.044 173 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 173 K C 2.163 178.705 176.600 -0.096 0.000 1.049 173 K CA 2.028 58.250 56.287 -0.109 0.000 0.927 173 K CB -1.374 31.065 32.500 -0.101 0.000 0.713 173 K HN 0.491 nan 8.250 nan 0.000 0.443 174 E N -0.074 120.086 120.200 -0.067 0.000 2.265 174 E HA 0.036 4.386 4.350 -0.001 0.000 0.196 174 E C 1.931 178.575 176.600 0.074 0.000 0.996 174 E CA 1.088 57.529 56.400 0.069 0.000 0.832 174 E CB -0.338 29.492 29.700 0.217 0.000 0.756 174 E HN 0.575 nan 8.360 nan 0.000 0.491 175 A N -0.152 122.702 122.820 0.057 0.000 2.167 175 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 175 A C 1.809 179.400 177.584 0.011 0.000 1.151 175 A CA 0.749 52.890 52.037 0.173 0.000 0.735 175 A CB -0.187 19.001 19.000 0.314 0.000 0.802 175 A HN 0.279 nan 8.150 nan 0.000 0.467 176 Q N 0.021 119.763 119.800 -0.097 0.000 2.163 176 Q HA -0.022 4.318 4.340 -0.001 0.000 0.198 176 Q C 1.253 177.085 176.000 -0.279 0.000 0.954 176 Q CA 1.017 56.746 55.803 -0.122 0.000 0.851 176 Q CB -0.177 28.502 28.738 -0.098 0.000 0.928 176 Q HN 0.576 nan 8.270 nan 0.000 0.459 177 K N -0.192 119.887 120.400 -0.535 0.000 2.585 177 K HA -0.090 4.230 4.320 -0.001 0.000 0.194 177 K C 0.076 175.989 176.600 -1.145 0.000 1.037 177 K CA 0.882 56.653 56.287 -0.860 0.000 0.964 177 K CB 0.167 31.984 32.500 -1.139 0.000 0.787 177 K HN 0.208 nan 8.250 nan 0.000 0.488 178 Y N -0.735 119.402 120.300 -0.272 0.000 2.387 178 Y HA 0.254 4.804 4.550 -0.001 0.000 0.088 178 Y C 1.319 177.147 175.900 -0.121 0.000 0.961 178 Y CA -0.838 57.096 58.100 -0.277 0.000 1.783 178 Y CB -0.627 37.449 38.460 -0.639 0.000 1.102 178 Y HN -0.121 nan 8.280 nan 0.000 0.209 179 G N 0.224 109.110 108.800 0.143 0.000 2.559 179 G HA2 0.327 4.287 3.960 -0.001 0.000 0.235 179 G HA3 0.327 4.287 3.960 -0.001 0.000 0.235 179 G C 0.943 175.909 174.900 0.110 0.000 1.266 179 G CA 0.465 45.658 45.100 0.156 0.000 0.847 179 G HN 0.767 nan 8.290 nan 0.000 0.583 180 S N 0.256 116.010 115.700 0.090 0.000 2.489 180 S HA 0.384 4.853 4.470 -0.001 0.000 0.228 180 S C 1.520 176.169 174.600 0.082 0.000 0.995 180 S CA 1.730 59.970 58.200 0.066 0.000 0.934 180 S CB -0.526 62.702 63.200 0.048 0.000 0.771 180 S HN 1.216 nan 8.310 nan 0.000 0.522 181 T N -0.372 114.249 114.554 0.112 0.000 2.833 181 T HA 0.564 4.913 4.350 -0.001 0.000 0.292 181 T C 0.727 175.531 174.700 0.172 0.000 1.031 181 T CA 0.226 62.394 62.100 0.113 0.000 0.937 181 T CB -0.221 68.705 68.868 0.096 0.000 1.256 181 T HN 0.530 nan 8.240 nan 0.000 0.551 182 N N -1.028 117.761 118.700 0.149 0.000 2.338 182 N HA 0.492 5.232 4.740 -0.001 0.000 0.251 182 N C 0.164 175.718 175.510 0.073 0.000 1.199 182 N CA 0.524 53.707 53.050 0.221 0.000 0.879 182 N CB -0.645 37.919 38.487 0.130 0.000 1.159 182 N HN 1.198 nan 8.380 nan 0.000 0.514 183 H N -0.441 118.690 119.070 0.101 0.000 2.476 183 H HA 0.741 5.297 4.556 -0.001 0.000 0.328 183 H C -0.765 174.653 175.328 0.150 0.000 1.073 183 H CA -0.844 55.165 56.048 -0.065 0.000 1.229 183 H CB 0.438 30.174 29.762 -0.044 0.000 1.432 183 H HN 0.827 nan 8.280 nan 0.000 0.477 184 W N 1.564 122.866 121.300 0.004 0.000 3.137 184 W HA 0.618 5.278 4.660 -0.000 0.000 0.324 184 W C -1.121 175.291 176.519 -0.179 0.000 1.253 184 W CA -1.183 56.100 57.345 -0.103 0.000 1.183 184 W CB 1.249 30.645 29.460 -0.106 0.000 1.424 184 W HN 0.823 nan 8.180 nan 0.000 0.566 185 E N 1.586 121.774 120.200 -0.020 0.000 2.224 185 E HA 0.557 4.906 4.350 -0.001 0.000 0.265 185 E C -1.784 174.727 176.600 -0.148 0.000 0.878 185 E CA -0.910 55.440 56.400 -0.084 0.000 0.759 185 E CB 2.364 32.007 29.700 -0.094 0.000 1.164 185 E HN 0.462 nan 8.360 nan 0.000 0.414 186 V N 4.449 124.294 119.914 -0.115 0.000 2.350 186 V HA 0.273 4.393 4.120 -0.001 0.000 0.276 186 V C -0.411 175.643 176.094 -0.066 0.000 1.028 186 V CA -0.691 61.498 62.300 -0.185 0.000 0.860 186 V CB 0.877 32.615 31.823 -0.143 0.000 0.990 186 V HN 0.781 nan 8.190 nan 0.000 0.453 187 C N 5.958 125.223 119.300 -0.058 0.000 2.281 187 C HA 0.530 4.989 4.460 -0.001 0.000 0.323 187 C C -0.433 174.630 174.990 0.120 0.000 1.270 187 C CA -0.855 58.174 59.018 0.019 0.000 1.559 187 C CB -0.100 27.633 27.740 -0.012 0.000 2.239 187 C HN 0.798 nan 8.230 nan 0.000 0.488 188 Y N 1.903 122.188 120.300 -0.025 0.000 2.594 188 Y HA 0.527 5.077 4.550 -0.001 0.000 0.338 188 Y C 0.642 176.532 175.900 -0.017 0.000 1.019 188 Y CA -0.181 57.910 58.100 -0.015 0.000 1.306 188 Y CB 0.714 39.174 38.460 0.000 0.000 1.094 188 Y HN 1.059 nan 8.280 nan 0.000 0.534 189 G N 4.090 112.857 108.800 -0.055 0.000 2.370 189 G HA2 0.102 4.062 3.960 -0.001 0.000 0.293 189 G HA3 0.102 4.062 3.960 -0.001 0.000 0.293 189 G C 0.885 175.714 174.900 -0.118 0.000 0.992 189 G CA 1.216 46.223 45.100 -0.156 0.000 1.247 189 G HN 2.129 nan 8.290 nan 0.000 0.505 190 S N -2.720 112.947 115.700 -0.055 0.000 2.857 190 S HA -0.138 4.332 4.470 -0.001 0.000 0.268 190 S C 0.978 175.559 174.600 -0.031 0.000 1.297 190 S CA 2.380 60.554 58.200 -0.042 0.000 1.280 190 S CB -1.813 61.356 63.200 -0.051 0.000 1.562 190 S HN 1.997 nan 8.310 nan 0.000 0.661 191 T N 1.593 116.132 114.554 -0.024 0.000 2.859 191 T HA 0.661 5.011 4.350 -0.001 0.000 0.281 191 T C -0.195 174.530 174.700 0.041 0.000 1.005 191 T CA -0.100 62.004 62.100 0.007 0.000 1.025 191 T CB 1.907 70.779 68.868 0.008 0.000 0.977 191 T HN 0.806 nan 8.240 nan 0.000 0.458 192 V N 4.304 124.237 119.914 0.031 0.000 2.524 192 V HA 0.466 4.586 4.120 -0.001 0.000 0.297 192 V C -0.461 175.650 176.094 0.028 0.000 1.035 192 V CA -0.801 61.514 62.300 0.024 0.000 0.867 192 V CB 1.332 33.153 31.823 -0.003 0.000 1.004 192 V HN 0.796 nan 8.190 nan 0.000 0.426 193 I N 3.963 124.559 120.570 0.044 0.000 2.392 193 I HA 0.557 4.727 4.170 -0.001 0.000 0.295 193 I C -0.221 175.907 176.117 0.019 0.000 0.985 193 I CA -0.316 61.016 61.300 0.053 0.000 1.221 193 I CB 1.691 39.759 38.000 0.113 0.000 1.366 193 I HN 0.652 nan 8.210 nan 0.000 0.467 194 C N 5.005 124.293 119.300 -0.020 0.000 2.498 194 C HA 0.761 5.220 4.460 -0.001 0.000 0.316 194 C C 1.048 175.937 174.990 -0.169 0.000 1.209 194 C CA -0.146 58.811 59.018 -0.101 0.000 1.518 194 C CB 0.483 28.160 27.740 -0.105 0.000 2.147 194 C HN 1.073 nan 8.230 nan 0.000 0.483 195 S N 0.000 115.466 115.700 -0.390 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 195 S CA 0.000 57.897 58.200 -0.505 0.000 1.107 195 S CB 0.000 62.690 63.200 -0.850 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517