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 2an5_1_A DATA FIRST_RESID 23 DATA SEQUENCE VASAYQRFEP RAYLRNNYAP PRGDLCNPNG VGPWKLRCLA QTFATGEVSG DATA SEQUENCE RTLIDIGSGP TVYQLLSACS HFEDITMTDF LEVNRQELGR WLQEEPGAFN DATA SEQUENCE WSMYSQHACL IEGKGECWQD KERQLRARVK RVLPIDVHQP QPLGAGSPAP DATA SEQUENCE LPADALVSAF CLEAVSPDLA SFQRALDHIT TLLRPGGHLL LIGALEESWY DATA SEQUENCE LAGEARLTVV PVSEEEVREA LVRSGYKVRD LRTYIMPAHL QTGVDDVKGV DATA SEQUENCE FFAWAQKV 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.175 176.094 0.135 0.000 1.182 23 V CA 0.000 62.355 62.300 0.092 0.000 1.235 23 V CB 0.000 31.921 31.823 0.163 0.000 1.184 24 A N 2.552 125.421 122.820 0.082 0.000 1.954 24 A HA -0.293 4.027 4.320 0.000 0.000 0.222 24 A C 2.472 180.173 177.584 0.196 0.000 1.199 24 A CA 4.113 56.194 52.037 0.072 0.000 0.657 24 A CB -1.153 17.880 19.000 0.055 0.000 0.823 24 A HN 1.795 nan 8.150 nan 0.000 0.463 25 S N -0.529 115.255 115.700 0.141 0.000 2.428 25 S HA 0.212 4.682 4.470 0.000 0.000 0.230 25 S C 2.012 176.681 174.600 0.115 0.000 1.014 25 S CA 1.166 59.444 58.200 0.130 0.000 0.957 25 S CB -0.551 62.698 63.200 0.082 0.000 0.784 25 S HN 1.011 nan 8.310 nan 0.000 0.499 26 A N 0.681 123.549 122.820 0.079 0.000 1.930 26 A HA 0.108 4.428 4.320 0.000 0.000 0.217 26 A C 1.816 179.401 177.584 0.003 0.000 1.175 26 A CA 0.938 52.974 52.037 -0.000 0.000 0.627 26 A CB -1.108 17.840 19.000 -0.086 0.000 0.815 26 A HN 0.605 nan 8.150 nan 0.000 0.443 27 Y N 0.186 120.541 120.300 0.092 0.000 2.680 27 Y HA -0.095 4.455 4.550 0.000 0.000 0.303 27 Y C 2.334 178.352 175.900 0.196 0.000 1.166 27 Y CA 0.836 59.013 58.100 0.127 0.000 1.344 27 Y CB 0.203 38.673 38.460 0.017 0.000 1.002 27 Y HN 0.322 nan 8.280 nan 0.000 0.537 28 Q N -0.273 119.691 119.800 0.274 0.000 2.311 28 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 28 Q C 1.511 177.623 176.000 0.187 0.000 0.954 28 Q CA 0.968 56.904 55.803 0.222 0.000 0.885 28 Q CB 0.010 28.847 28.738 0.164 0.000 0.963 28 Q HN 0.474 nan 8.270 nan 0.000 0.471 29 R N -0.651 119.945 120.500 0.161 0.000 2.359 29 R HA 0.135 4.475 4.340 0.000 0.000 0.231 29 R C -0.119 176.269 176.300 0.147 0.000 0.913 29 R CA -0.447 55.723 56.100 0.118 0.000 1.075 29 R CB 0.064 30.397 30.300 0.055 0.000 1.087 29 R HN 0.006 nan 8.270 nan 0.000 0.515 30 F N 2.605 122.593 119.950 0.063 0.000 2.590 30 F HA -0.055 4.472 4.527 0.000 0.000 0.389 30 F C 0.161 176.020 175.800 0.098 0.000 1.049 30 F CA 0.432 58.483 58.000 0.084 0.000 1.199 30 F CB 0.394 39.504 39.000 0.183 0.000 1.058 30 F HN -0.051 nan 8.300 nan 0.000 0.556 31 E N 8.509 128.525 120.200 -0.305 0.000 2.063 31 E HA 0.154 4.504 4.350 0.000 0.000 0.265 31 E C -1.865 174.588 176.600 -0.245 0.000 0.919 31 E CA -1.707 54.599 56.400 -0.157 0.000 0.756 31 E CB 1.154 30.799 29.700 -0.091 0.000 1.120 31 E HN 0.467 nan 8.360 nan 0.000 0.414 32 P HA -0.229 nan 4.420 nan 0.000 0.216 32 P C 1.294 178.645 177.300 0.084 0.000 1.154 32 P CA 1.012 64.184 63.100 0.119 0.000 0.865 32 P CB 0.312 32.141 31.700 0.215 0.000 0.789 33 R N -0.770 119.761 120.500 0.052 0.000 2.092 33 R HA 0.046 4.386 4.340 0.000 0.000 0.231 33 R C 2.156 178.463 176.300 0.012 0.000 1.119 33 R CA 1.587 57.713 56.100 0.043 0.000 0.970 33 R CB -1.397 28.939 30.300 0.060 0.000 0.864 33 R HN 0.151 nan 8.270 nan 0.000 0.440 34 A N -0.314 122.499 122.820 -0.012 0.000 1.930 34 A HA -0.185 4.135 4.320 0.000 0.000 0.217 34 A C 2.049 179.621 177.584 -0.018 0.000 1.175 34 A CA 1.038 53.061 52.037 -0.024 0.000 0.627 34 A CB -0.671 18.302 19.000 -0.045 0.000 0.815 34 A HN 0.403 nan 8.150 nan 0.000 0.443 35 Y N 0.536 120.738 120.300 -0.164 0.000 2.145 35 Y HA -0.146 4.405 4.550 0.001 0.000 0.286 35 Y C 1.934 177.817 175.900 -0.028 0.000 1.145 35 Y CA 1.802 59.842 58.100 -0.101 0.000 1.148 35 Y CB -0.335 38.036 38.460 -0.148 0.000 0.981 35 Y HN 0.204 nan 8.280 nan 0.000 0.507 36 L N 0.254 121.454 121.223 -0.038 0.000 2.042 36 L HA -0.255 4.085 4.340 0.000 0.000 0.210 36 L C 2.765 179.516 176.870 -0.200 0.000 1.076 36 L CA 2.009 56.719 54.840 -0.216 0.000 0.749 36 L CB -0.571 41.185 42.059 -0.505 0.000 0.893 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 R N 0.054 120.489 120.500 -0.108 0.000 2.115 37 R HA -0.134 4.207 4.340 0.000 0.000 0.230 37 R C 1.892 178.120 176.300 -0.121 0.000 1.111 37 R CA 1.406 57.475 56.100 -0.051 0.000 0.976 37 R CB -0.082 30.211 30.300 -0.012 0.000 0.870 37 R HN 0.362 nan 8.270 nan 0.000 0.445 38 N N 0.452 119.042 118.700 -0.184 0.000 2.300 38 N HA -0.065 4.675 4.740 0.000 0.000 0.179 38 N C 0.584 175.876 175.510 -0.363 0.000 1.016 38 N CA 1.031 53.949 53.050 -0.220 0.000 0.876 38 N CB 0.008 38.387 38.487 -0.180 0.000 0.979 38 N HN 0.378 nan 8.380 nan 0.000 0.432 39 N N -1.164 117.209 118.700 -0.546 0.000 2.257 39 N HA 0.080 4.821 4.740 0.000 0.000 0.200 39 N C 0.022 174.842 175.510 -1.149 0.000 1.163 39 N CA 0.190 52.706 53.050 -0.890 0.000 0.891 39 N CB 0.509 38.248 38.487 -1.246 0.000 1.067 39 N HN 0.255 nan 8.380 nan 0.000 0.497 40 Y N 0.478 120.631 120.300 -0.245 0.000 2.641 40 Y HA 0.542 5.092 4.550 0.001 0.000 0.248 40 Y C 0.574 176.533 175.900 0.099 0.000 1.170 40 Y CA -0.551 57.505 58.100 -0.074 0.000 1.201 40 Y CB 0.810 39.094 38.460 -0.292 0.000 1.232 40 Y HN -0.089 nan 8.280 nan 0.000 0.537 41 A N 0.196 123.047 122.820 0.052 0.000 2.350 41 A HA 0.746 5.066 4.320 0.000 0.000 0.318 41 A C -2.771 174.791 177.584 -0.036 0.000 1.132 41 A CA -2.149 49.921 52.037 0.055 0.000 0.811 41 A CB 0.713 19.741 19.000 0.046 0.000 1.313 41 A HN -0.122 nan 8.150 nan 0.000 0.454 42 P HA 0.061 nan 4.420 nan 0.000 0.266 42 P C -1.632 175.613 177.300 -0.092 0.000 1.193 42 P CA -0.495 62.566 63.100 -0.064 0.000 0.770 42 P CB 0.339 32.015 31.700 -0.040 0.000 0.836 43 P HA -0.008 nan 4.420 nan 0.000 0.221 43 P C 1.003 178.198 177.300 -0.174 0.000 1.155 43 P CA 1.262 64.263 63.100 -0.165 0.000 0.812 43 P CB 0.310 31.792 31.700 -0.363 0.000 0.801 44 R N -0.113 120.261 120.500 -0.210 0.000 2.193 44 R HA 0.014 4.354 4.340 0.000 0.000 0.229 44 R C 2.303 178.503 176.300 -0.166 0.000 1.110 44 R CA 1.317 57.285 56.100 -0.219 0.000 0.988 44 R CB -0.825 29.289 30.300 -0.310 0.000 0.871 44 R HN 0.250 nan 8.270 nan 0.000 0.458 45 G N 0.269 109.004 108.800 -0.108 0.000 3.042 45 G HA2 -0.105 3.855 3.960 0.000 0.000 0.212 45 G HA3 -0.105 3.855 3.960 0.000 0.000 0.212 45 G C -0.274 174.553 174.900 -0.121 0.000 1.166 45 G CA -0.305 44.790 45.100 -0.008 0.000 0.767 45 G HN 0.062 nan 8.290 nan 0.000 0.546 46 D N 1.018 121.339 120.400 -0.132 0.000 2.365 46 D HA 0.197 4.837 4.640 0.000 0.000 0.237 46 D C 1.337 177.511 176.300 -0.211 0.000 1.190 46 D CA -0.383 53.535 54.000 -0.136 0.000 0.867 46 D CB 0.819 41.580 40.800 -0.065 0.000 1.050 46 D HN 0.071 nan 8.370 nan 0.000 0.491 47 L N 2.746 123.767 121.223 -0.337 0.000 2.611 47 L HA 0.098 4.438 4.340 0.000 0.000 0.229 47 L C 2.042 178.642 176.870 -0.450 0.000 1.137 47 L CA -0.278 54.239 54.840 -0.538 0.000 0.901 47 L CB -0.026 41.447 42.059 -0.976 0.000 1.098 47 L HN 0.430 nan 8.230 nan 0.000 0.456 48 C N -0.237 118.948 119.300 -0.191 0.000 2.450 48 C HA -0.099 4.361 4.460 0.000 0.000 0.279 48 C C 1.575 176.545 174.990 -0.033 0.000 1.335 48 C CA 0.218 59.205 59.018 -0.052 0.000 1.749 48 C CB -1.009 26.722 27.740 -0.014 0.000 1.963 48 C HN 0.520 nan 8.230 nan 0.000 0.501 49 N N 1.690 120.361 118.700 -0.049 0.000 2.406 49 N HA 0.065 4.806 4.740 0.000 0.000 0.251 49 N C -1.522 173.982 175.510 -0.011 0.000 1.069 49 N CA -1.003 52.040 53.050 -0.011 0.000 0.947 49 N CB 1.251 39.744 38.487 0.011 0.000 1.111 49 N HN 0.258 nan 8.380 nan 0.000 0.497 50 P HA -0.095 nan 4.420 nan 0.000 0.226 50 P C 0.024 177.368 177.300 0.074 0.000 1.146 50 P CA 1.006 64.130 63.100 0.039 0.000 0.773 50 P CB 0.326 32.059 31.700 0.055 0.000 0.772 51 N N -0.133 118.615 118.700 0.082 0.000 2.314 51 N HA 0.086 4.826 4.740 0.000 0.000 0.200 51 N C 1.146 176.768 175.510 0.187 0.000 1.135 51 N CA 0.217 53.352 53.050 0.141 0.000 0.835 51 N CB 0.064 38.613 38.487 0.104 0.000 0.989 51 N HN 0.158 nan 8.380 nan 0.000 0.478 52 G N -0.366 108.487 108.800 0.088 0.000 2.562 52 G HA2 0.193 4.154 3.960 0.000 0.000 0.275 52 G HA3 0.193 4.154 3.960 0.000 0.000 0.275 52 G C 1.106 175.931 174.900 -0.125 0.000 1.196 52 G CA -0.499 44.621 45.100 0.034 0.000 0.908 52 G HN 0.055 nan 8.290 nan 0.000 0.524 53 V N 1.478 121.227 119.914 -0.274 0.000 2.515 53 V HA -0.003 4.117 4.120 0.000 0.000 0.250 53 V C 2.545 178.494 176.094 -0.243 0.000 1.058 53 V CA 2.876 64.808 62.300 -0.613 0.000 1.064 53 V CB -0.753 30.821 31.823 -0.414 0.000 0.675 53 V HN 0.825 nan 8.190 nan 0.000 0.461 54 G N 0.159 108.861 108.800 -0.163 0.000 2.453 54 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 54 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 54 G C -0.157 174.701 174.900 -0.070 0.000 1.201 54 G CA 1.101 46.148 45.100 -0.089 0.000 0.784 54 G HN 0.526 nan 8.290 nan 0.000 0.545 55 P HA -0.140 nan 4.420 nan 0.000 0.216 55 P C 1.226 178.528 177.300 0.004 0.000 1.150 55 P CA 1.067 64.130 63.100 -0.061 0.000 0.837 55 P CB -0.045 31.619 31.700 -0.061 0.000 0.786 56 W N 1.152 122.339 121.300 -0.188 0.000 2.380 56 W HA -0.113 4.547 4.660 0.000 0.000 0.317 56 W C 2.105 178.528 176.519 -0.161 0.000 1.196 56 W CA 1.621 58.858 57.345 -0.182 0.000 1.307 56 W CB -0.581 28.665 29.460 -0.358 0.000 1.157 56 W HN -0.240 nan 8.180 nan 0.000 0.483 57 K N 0.038 120.458 120.400 0.033 0.000 2.044 57 K HA -0.233 4.087 4.320 0.000 0.000 0.210 57 K C 2.051 178.552 176.600 -0.166 0.000 1.049 57 K CA 2.105 58.343 56.287 -0.081 0.000 0.927 57 K CB -0.873 31.741 32.500 0.189 0.000 0.713 57 K HN 0.277 nan 8.250 nan 0.000 0.443 58 L N 0.351 121.555 121.223 -0.033 0.000 2.083 58 L HA -0.193 4.147 4.340 0.000 0.000 0.209 58 L C 2.706 179.505 176.870 -0.119 0.000 1.083 58 L CA 1.162 56.005 54.840 0.005 0.000 0.752 58 L CB -0.326 41.783 42.059 0.084 0.000 0.899 58 L HN 0.201 nan 8.230 nan 0.000 0.433 59 R N -0.819 119.560 120.500 -0.201 0.000 2.081 59 R HA -0.164 4.176 4.340 0.000 0.000 0.235 59 R C 2.488 178.542 176.300 -0.409 0.000 1.131 59 R CA 1.801 57.757 56.100 -0.241 0.000 0.960 59 R CB -0.376 29.790 30.300 -0.223 0.000 0.856 59 R HN 0.413 nan 8.270 nan 0.000 0.436 60 C N 0.512 119.377 119.300 -0.725 0.000 2.413 60 C HA -0.124 4.337 4.460 0.000 0.000 0.277 60 C C 2.586 177.042 174.990 -0.890 0.000 1.228 60 C CA 0.700 59.057 59.018 -1.102 0.000 1.731 60 C CB -0.988 25.605 27.740 -1.913 0.000 2.042 60 C HN 0.480 nan 8.230 nan 0.000 0.468 61 L N 1.064 121.928 121.223 -0.598 0.000 2.012 61 L HA -0.201 4.139 4.340 0.000 0.000 0.210 61 L C 2.896 179.756 176.870 -0.016 0.000 1.073 61 L CA 1.836 56.558 54.840 -0.196 0.000 0.748 61 L CB -0.885 41.184 42.059 0.017 0.000 0.891 61 L HN 0.377 nan 8.230 nan 0.000 0.431 62 A N -0.425 122.365 122.820 -0.050 0.000 1.865 62 A HA -0.268 4.053 4.320 0.000 0.000 0.217 62 A C 2.223 179.783 177.584 -0.039 0.000 1.191 62 A CA 1.784 53.827 52.037 0.010 0.000 0.623 62 A CB -0.640 18.354 19.000 -0.011 0.000 0.826 62 A HN 0.502 nan 8.150 nan 0.000 0.444 63 Q N -0.908 118.814 119.800 -0.131 0.000 2.096 63 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 63 Q C 2.222 178.114 176.000 -0.180 0.000 0.982 63 Q CA 1.952 57.679 55.803 -0.127 0.000 0.850 63 Q CB -0.548 28.103 28.738 -0.144 0.000 0.901 63 Q HN 0.697 nan 8.270 nan 0.000 0.422 64 T N 0.784 115.155 114.554 -0.305 0.000 2.674 64 T HA -0.136 4.214 4.350 0.000 0.000 0.265 64 T C 1.402 175.710 174.700 -0.654 0.000 1.039 64 T CA 1.270 63.028 62.100 -0.571 0.000 1.150 64 T CB -0.400 68.052 68.868 -0.694 0.000 0.864 64 T HN 0.213 nan 8.240 nan 0.000 0.427 65 F N 1.278 120.978 119.950 -0.416 0.000 2.451 65 F HA 0.142 4.669 4.527 0.000 0.000 0.299 65 F C 2.389 178.001 175.800 -0.314 0.000 1.101 65 F CA 0.339 58.045 58.000 -0.490 0.000 1.436 65 F CB -0.243 38.439 39.000 -0.531 0.000 1.074 65 F HN 0.135 nan 8.300 nan 0.000 0.553 66 A N -0.363 122.442 122.820 -0.025 0.000 2.238 66 A HA -0.053 4.267 4.320 0.000 0.000 0.208 66 A C 2.097 179.686 177.584 0.008 0.000 1.177 66 A CA 1.340 53.398 52.037 0.036 0.000 0.804 66 A CB -1.084 17.931 19.000 0.024 0.000 0.823 66 A HN 0.364 nan 8.150 nan 0.000 0.482 67 T N -4.540 109.976 114.554 -0.064 0.000 3.067 67 T HA 0.333 4.683 4.350 0.000 0.000 0.257 67 T C 1.509 176.215 174.700 0.010 0.000 1.105 67 T CA 1.131 63.218 62.100 -0.022 0.000 1.104 67 T CB -0.238 68.609 68.868 -0.035 0.000 0.925 67 T HN 1.544 nan 8.240 nan 0.000 0.498 68 G N 1.611 110.408 108.800 -0.006 0.000 2.168 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 68 G C 0.632 175.553 174.900 0.035 0.000 0.997 68 G CA 0.493 45.625 45.100 0.053 0.000 0.708 68 G HN 0.595 nan 8.290 nan 0.000 0.520 69 E N -1.018 119.169 120.200 -0.023 0.000 2.340 69 E HA 0.116 4.466 4.350 0.000 0.000 0.194 69 E C 0.882 177.437 176.600 -0.075 0.000 0.996 69 E CA 0.495 56.924 56.400 0.049 0.000 0.869 69 E CB 0.569 30.404 29.700 0.224 0.000 0.835 69 E HN 0.387 nan 8.360 nan 0.000 0.493 70 V N 3.264 123.026 119.914 -0.254 0.000 2.258 70 V HA 0.112 4.232 4.120 0.000 0.000 0.258 70 V C -0.049 176.134 176.094 0.147 0.000 1.121 70 V CA -0.284 61.911 62.300 -0.176 0.000 0.942 70 V CB 0.067 31.615 31.823 -0.458 0.000 1.170 70 V HN 0.094 nan 8.190 nan 0.000 0.487 71 S N 2.173 117.968 115.700 0.158 0.000 2.599 71 S HA 1.030 5.500 4.470 0.000 0.000 0.294 71 S C -0.098 174.458 174.600 -0.073 0.000 1.094 71 S CA -0.228 57.910 58.200 -0.104 0.000 0.931 71 S CB 2.743 65.926 63.200 -0.028 0.000 1.093 71 S HN 1.095 nan 8.310 nan 0.000 0.488 72 G N 0.364 108.919 108.800 -0.409 0.000 2.317 72 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 72 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 72 G C -0.345 174.526 174.900 -0.048 0.000 1.287 72 G CA -0.370 44.715 45.100 -0.025 0.000 0.850 72 G HN 0.744 nan 8.290 nan 0.000 0.515 73 R N -0.997 119.605 120.500 0.170 0.000 2.142 73 R HA 0.256 4.596 4.340 0.000 0.000 0.204 73 R C 1.023 177.487 176.300 0.274 0.000 1.059 73 R CA 1.685 57.877 56.100 0.153 0.000 1.055 73 R CB 0.069 30.426 30.300 0.094 0.000 0.976 73 R HN 0.763 nan 8.270 nan 0.000 0.483 74 T N -1.027 113.715 114.554 0.312 0.000 2.912 74 T HA 0.593 4.943 4.350 0.000 0.000 0.288 74 T C -0.590 174.186 174.700 0.126 0.000 1.030 74 T CA -0.818 61.410 62.100 0.212 0.000 1.020 74 T CB 2.112 71.043 68.868 0.105 0.000 1.056 74 T HN 0.153 nan 8.240 nan 0.000 0.480 75 L N 1.963 123.157 121.223 -0.048 0.000 2.513 75 L HA 0.744 5.084 4.340 0.000 0.000 0.261 75 L C -1.969 174.812 176.870 -0.149 0.000 0.945 75 L CA -1.101 53.578 54.840 -0.268 0.000 0.848 75 L CB 1.668 43.311 42.059 -0.693 0.000 1.334 75 L HN 0.813 nan 8.230 nan 0.000 0.407 76 I N 2.845 123.335 120.570 -0.132 0.000 2.474 76 I HA 0.364 4.535 4.170 0.000 0.000 0.294 76 I C -1.213 174.844 176.117 -0.100 0.000 1.005 76 I CA -0.489 60.757 61.300 -0.090 0.000 1.113 76 I CB 1.974 39.940 38.000 -0.057 0.000 1.289 76 I HN 0.549 nan 8.210 nan 0.000 0.436 77 D N 6.868 127.210 120.400 -0.096 0.000 2.392 77 D HA 0.328 4.968 4.640 0.000 0.000 0.228 77 D C -0.556 175.690 176.300 -0.089 0.000 1.074 77 D CA -0.379 53.557 54.000 -0.106 0.000 0.838 77 D CB 0.835 41.556 40.800 -0.132 0.000 1.067 77 D HN 0.129 nan 8.370 nan 0.000 0.511 78 I N 3.481 124.002 120.570 -0.082 0.000 2.379 78 I HA 0.305 4.475 4.170 0.000 0.000 0.290 78 I C 1.505 177.574 176.117 -0.079 0.000 1.063 78 I CA -0.292 60.964 61.300 -0.074 0.000 1.351 78 I CB 0.177 38.135 38.000 -0.070 0.000 1.410 78 I HN 0.778 nan 8.210 nan 0.000 0.505 79 G N 4.624 113.376 108.800 -0.081 0.000 2.298 79 G HA2 -0.269 3.692 3.960 0.000 0.000 0.287 79 G HA3 -0.269 3.692 3.960 0.000 0.000 0.287 79 G C 0.951 175.802 174.900 -0.081 0.000 1.075 79 G CA 0.445 45.491 45.100 -0.090 0.000 0.960 79 G HN 0.610 nan 8.290 nan 0.000 0.502 80 S N -0.374 115.272 115.700 -0.090 0.000 2.402 80 S HA 0.184 4.655 4.470 0.000 0.000 0.233 80 S C 2.503 177.052 174.600 -0.084 0.000 1.030 80 S CA 1.583 59.716 58.200 -0.111 0.000 1.003 80 S CB -0.448 62.681 63.200 -0.117 0.000 0.813 80 S HN 2.445 nan 8.310 nan 0.000 0.477 81 G N 1.872 110.631 108.800 -0.069 0.000 2.564 81 G HA2 -0.267 3.694 3.960 0.000 0.000 0.273 81 G HA3 -0.267 3.694 3.960 0.000 0.000 0.273 81 G C -2.328 172.586 174.900 0.023 0.000 1.242 81 G CA 0.140 45.216 45.100 -0.039 0.000 0.951 81 G HN 0.350 nan 8.290 nan 0.000 0.564 82 P HA 0.220 nan 4.420 nan 0.000 0.259 82 P C 0.434 177.780 177.300 0.076 0.000 1.530 82 P CA 1.166 64.343 63.100 0.128 0.000 1.022 82 P CB 0.052 31.878 31.700 0.209 0.000 1.514 83 T N -2.873 111.622 114.554 -0.098 0.000 2.940 83 T HA 0.470 4.820 4.350 0.000 0.000 0.288 83 T C 0.807 175.007 174.700 -0.834 0.000 1.033 83 T CA -0.535 61.279 62.100 -0.477 0.000 1.033 83 T CB 1.941 70.526 68.868 -0.470 0.000 1.079 83 T HN -0.146 nan 8.240 nan 0.000 0.496 84 V N -0.959 118.039 119.914 -1.526 0.000 3.485 84 V HA 0.217 4.337 4.120 0.000 0.000 0.280 84 V C 1.769 177.226 176.094 -1.061 0.000 1.495 84 V CA 0.344 61.919 62.300 -1.208 0.000 1.018 84 V CB -1.637 29.364 31.823 -1.370 0.000 0.818 84 V HN 0.940 nan 8.190 nan 0.000 0.436 85 Y N 3.018 122.642 120.300 -1.127 0.000 2.256 85 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 85 Y C 2.344 178.081 175.900 -0.271 0.000 1.155 85 Y CA 1.948 59.721 58.100 -0.544 0.000 1.203 85 Y CB -0.896 37.325 38.460 -0.399 0.000 0.980 85 Y HN 0.445 nan 8.280 nan 0.000 0.530 86 Q N 1.192 120.154 119.800 -1.396 0.000 2.561 86 Q HA -0.078 4.263 4.340 0.000 0.000 0.217 86 Q C 1.135 176.920 176.000 -0.359 0.000 0.980 86 Q CA 1.466 56.795 55.803 -0.791 0.000 0.927 86 Q CB -0.443 27.828 28.738 -0.779 0.000 0.980 86 Q HN 0.748 nan 8.270 nan 0.000 0.525 87 L N -0.471 120.540 121.223 -0.354 0.000 2.920 87 L HA 0.184 4.524 4.340 0.000 0.000 0.257 87 L C 1.925 178.685 176.870 -0.183 0.000 1.150 87 L CA -0.188 54.509 54.840 -0.238 0.000 0.959 87 L CB 0.074 41.997 42.059 -0.227 0.000 1.321 87 L HN 0.015 nan 8.230 nan 0.000 0.555 88 L N -0.233 120.907 121.223 -0.139 0.000 2.021 88 L HA -0.263 4.078 4.340 0.000 0.000 0.215 88 L C 2.502 179.333 176.870 -0.064 0.000 1.074 88 L CA 1.633 56.445 54.840 -0.047 0.000 0.760 88 L CB -0.471 41.612 42.059 0.039 0.000 0.889 88 L HN 0.231 nan 8.230 nan 0.000 0.433 89 S N -0.897 114.737 115.700 -0.110 0.000 2.406 89 S HA 0.026 4.496 4.470 0.000 0.000 0.224 89 S C 2.132 176.434 174.600 -0.497 0.000 1.030 89 S CA 0.765 58.866 58.200 -0.165 0.000 0.958 89 S CB -0.045 63.128 63.200 -0.045 0.000 0.811 89 S HN 0.462 nan 8.310 nan 0.000 0.489 90 A N 1.477 123.797 122.820 -0.834 0.000 1.877 90 A HA -0.199 4.122 4.320 0.000 0.000 0.216 90 A C 2.525 179.922 177.584 -0.312 0.000 1.186 90 A CA 1.767 53.079 52.037 -1.208 0.000 0.620 90 A CB -1.678 16.887 19.000 -0.724 0.000 0.822 90 A HN 0.817 nan 8.150 nan 0.000 0.443 91 C N 0.330 119.534 119.300 -0.160 0.000 2.397 91 C HA -0.150 4.310 4.460 0.000 0.000 0.282 91 C C 2.808 177.808 174.990 0.018 0.000 1.252 91 C CA 1.475 60.482 59.018 -0.018 0.000 1.811 91 C CB -1.986 25.745 27.740 -0.015 0.000 2.027 91 C HN 0.789 nan 8.230 nan 0.000 0.503 92 S N -0.884 114.808 115.700 -0.013 0.000 2.603 92 S HA 0.031 4.502 4.470 0.000 0.000 0.220 92 S C 1.067 175.537 174.600 -0.217 0.000 0.967 92 S CA 0.890 59.034 58.200 -0.093 0.000 0.920 92 S CB -0.856 62.260 63.200 -0.142 0.000 0.773 92 S HN 0.845 nan 8.310 nan 0.000 0.529 93 H N -0.476 118.518 119.070 -0.126 0.000 2.705 93 H HA 0.482 5.038 4.556 0.000 0.000 0.269 93 H C -0.900 174.036 175.328 -0.654 0.000 0.998 93 H CA -0.196 55.663 56.048 -0.315 0.000 1.193 93 H CB 0.297 29.880 29.762 -0.298 0.000 1.485 93 H HN 0.392 nan 8.280 nan 0.000 0.521 94 F N 0.178 120.159 119.950 0.053 0.000 2.561 94 F HA 0.226 4.753 4.527 0.000 0.000 0.313 94 F C 0.853 176.657 175.800 0.006 0.000 1.126 94 F CA -1.083 56.941 58.000 0.039 0.000 0.918 94 F CB 1.897 40.925 39.000 0.046 0.000 1.199 94 F HN 0.079 nan 8.300 nan 0.000 0.444 95 E N -0.393 119.889 120.200 0.136 0.000 2.318 95 E HA -0.022 4.329 4.350 0.000 0.000 0.193 95 E C -0.273 176.377 176.600 0.082 0.000 0.998 95 E CA 0.423 56.869 56.400 0.077 0.000 0.859 95 E CB 0.621 30.342 29.700 0.035 0.000 0.812 95 E HN 0.371 nan 8.360 nan 0.000 0.492 96 D N 1.242 121.711 120.400 0.114 0.000 2.461 96 D HA 0.285 4.925 4.640 0.000 0.000 0.240 96 D C -1.024 175.318 176.300 0.070 0.000 1.094 96 D CA -0.466 53.580 54.000 0.077 0.000 0.868 96 D CB 0.783 41.623 40.800 0.067 0.000 1.062 96 D HN 0.074 nan 8.370 nan 0.000 0.530 97 I N 2.423 123.018 120.570 0.042 0.000 2.354 97 I HA 0.193 4.363 4.170 0.000 0.000 0.292 97 I C 0.153 176.265 176.117 -0.008 0.000 0.989 97 I CA -0.432 60.872 61.300 0.006 0.000 1.188 97 I CB 2.053 40.054 38.000 0.001 0.000 1.342 97 I HN 0.086 nan 8.210 nan 0.000 0.457 98 T N 7.387 121.925 114.554 -0.028 0.000 2.770 98 T HA 0.537 4.887 4.350 0.000 0.000 0.283 98 T C -0.120 174.553 174.700 -0.045 0.000 0.988 98 T CA -0.517 61.566 62.100 -0.027 0.000 0.957 98 T CB 0.983 69.837 68.868 -0.024 0.000 0.930 98 T HN 0.380 nan 8.240 nan 0.000 0.443 99 M N 3.034 122.611 119.600 -0.038 0.000 2.423 99 M HA 0.560 5.041 4.480 0.000 0.000 0.335 99 M C 0.451 176.724 176.300 -0.044 0.000 1.177 99 M CA -0.688 54.580 55.300 -0.053 0.000 1.038 99 M CB 1.921 34.491 32.600 -0.049 0.000 1.641 99 M HN 0.757 nan 8.290 nan 0.000 0.455 100 T N -1.516 113.005 114.554 -0.054 0.000 2.838 100 T HA 0.819 5.169 4.350 0.000 0.000 0.292 100 T C -1.572 173.098 174.700 -0.050 0.000 1.113 100 T CA -0.767 61.306 62.100 -0.045 0.000 1.008 100 T CB 2.577 71.419 68.868 -0.043 0.000 1.259 100 T HN 0.721 nan 8.240 nan 0.000 0.520 101 D N -1.347 119.029 120.400 -0.040 0.000 2.898 101 D HA 0.200 4.840 4.640 0.000 0.000 0.254 101 D C -0.585 175.709 176.300 -0.011 0.000 1.107 101 D CA -0.609 53.368 54.000 -0.039 0.000 0.729 101 D CB 0.853 41.620 40.800 -0.054 0.000 1.734 101 D HN 0.460 nan 8.370 nan 0.000 0.452 102 F N 2.020 121.867 119.950 -0.172 0.000 2.451 102 F HA 0.325 4.852 4.527 0.001 0.000 0.299 102 F C -0.179 175.553 175.800 -0.114 0.000 1.101 102 F CA 0.878 58.785 58.000 -0.154 0.000 1.436 102 F CB 0.227 39.090 39.000 -0.228 0.000 1.074 102 F HN 0.258 nan 8.300 nan 0.000 0.553 103 L N 0.269 121.451 121.223 -0.068 0.000 2.346 103 L HA 0.257 4.597 4.340 0.000 0.000 0.276 103 L C 1.166 178.007 176.870 -0.049 0.000 1.006 103 L CA -0.626 54.169 54.840 -0.076 0.000 0.817 103 L CB 1.817 43.889 42.059 0.022 0.000 1.272 103 L HN -0.162 nan 8.230 nan 0.000 0.421 104 E N 2.268 122.437 120.200 -0.051 0.000 2.038 104 E HA -0.186 4.164 4.350 0.000 0.000 0.195 104 E C 1.657 178.276 176.600 0.033 0.000 1.000 104 E CA 2.180 58.570 56.400 -0.017 0.000 0.803 104 E CB -0.052 29.637 29.700 -0.018 0.000 0.750 104 E HN 0.523 nan 8.360 nan 0.000 0.448 105 V N 0.176 120.129 119.914 0.066 0.000 2.317 105 V HA -0.327 3.794 4.120 0.000 0.000 0.251 105 V C 1.981 178.153 176.094 0.129 0.000 1.065 105 V CA 2.279 64.644 62.300 0.110 0.000 1.049 105 V CB -0.994 30.924 31.823 0.159 0.000 0.651 105 V HN 0.204 nan 8.190 nan 0.000 0.450 106 N N 0.794 119.568 118.700 0.123 0.000 2.109 106 N HA -0.071 4.670 4.740 0.000 0.000 0.188 106 N C 2.046 177.608 175.510 0.086 0.000 1.034 106 N CA 1.921 55.043 53.050 0.121 0.000 0.846 106 N CB -0.444 38.086 38.487 0.071 0.000 1.010 106 N HN 0.543 nan 8.380 nan 0.000 0.425 107 R N 1.081 121.610 120.500 0.049 0.000 2.105 107 R HA -0.106 4.234 4.340 0.000 0.000 0.239 107 R C 2.144 178.484 176.300 0.067 0.000 1.135 107 R CA 1.172 57.297 56.100 0.041 0.000 0.967 107 R CB -0.232 30.075 30.300 0.013 0.000 0.861 107 R HN 0.473 nan 8.270 nan 0.000 0.442 108 Q N 0.105 119.948 119.800 0.072 0.000 2.084 108 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 108 Q C 1.972 178.042 176.000 0.116 0.000 0.978 108 Q CA 1.331 57.184 55.803 0.083 0.000 0.844 108 Q CB -0.039 28.746 28.738 0.077 0.000 0.898 108 Q HN 0.219 nan 8.270 nan 0.000 0.426 109 E N 1.065 121.346 120.200 0.135 0.000 2.072 109 E HA -0.127 4.223 4.350 0.000 0.000 0.191 109 E C 1.815 178.545 176.600 0.216 0.000 0.985 109 E CA 0.844 57.350 56.400 0.178 0.000 0.801 109 E CB -0.182 29.627 29.700 0.180 0.000 0.750 109 E HN 0.258 nan 8.360 nan 0.000 0.452 110 L N -0.491 120.836 121.223 0.174 0.000 1.989 110 L HA -0.126 4.214 4.340 0.000 0.000 0.211 110 L C 2.475 179.486 176.870 0.236 0.000 1.071 110 L CA 1.469 56.423 54.840 0.190 0.000 0.749 110 L CB -0.885 41.235 42.059 0.102 0.000 0.890 110 L HN 0.354 nan 8.230 nan 0.000 0.431 111 G N -0.861 108.035 108.800 0.160 0.000 2.450 111 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 111 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 111 G C 1.750 176.739 174.900 0.147 0.000 1.130 111 G CA 0.419 45.598 45.100 0.132 0.000 0.760 111 G HN 0.243 nan 8.290 nan 0.000 0.557 112 R N -1.249 119.360 120.500 0.181 0.000 2.120 112 R HA -0.105 4.235 4.340 0.000 0.000 0.234 112 R C 2.172 178.613 176.300 0.235 0.000 1.123 112 R CA 1.329 57.537 56.100 0.181 0.000 0.975 112 R CB -0.261 30.154 30.300 0.193 0.000 0.866 112 R HN 0.593 nan 8.270 nan 0.000 0.446 113 W N 0.401 121.789 121.300 0.147 0.000 2.539 113 W HA 0.035 4.695 4.660 0.001 0.000 0.281 113 W C 1.414 178.010 176.519 0.129 0.000 1.220 113 W CA 0.501 57.955 57.345 0.181 0.000 1.332 113 W CB -0.181 29.447 29.460 0.280 0.000 1.095 113 W HN -0.082 nan 8.180 nan 0.000 0.571 114 L N 0.783 122.109 121.223 0.172 0.000 2.127 114 L HA -0.255 4.085 4.340 0.000 0.000 0.211 114 L C 2.394 179.173 176.870 -0.151 0.000 1.089 114 L CA 1.145 55.960 54.840 -0.042 0.000 0.757 114 L CB -0.684 41.440 42.059 0.109 0.000 0.899 114 L HN 0.053 nan 8.230 nan 0.000 0.434 115 Q N -0.257 119.500 119.800 -0.071 0.000 2.376 115 Q HA -0.015 4.325 4.340 0.000 0.000 0.206 115 Q C 0.251 176.191 176.000 -0.099 0.000 0.921 115 Q CA 0.231 55.992 55.803 -0.069 0.000 0.911 115 Q CB 0.319 29.049 28.738 -0.013 0.000 1.032 115 Q HN 0.455 nan 8.270 nan 0.000 0.510 116 E N 0.471 120.595 120.200 -0.127 0.000 2.645 116 E HA -0.151 4.199 4.350 0.000 0.000 0.282 116 E C -0.720 175.866 176.600 -0.024 0.000 1.013 116 E CA 0.239 56.571 56.400 -0.113 0.000 0.842 116 E CB -1.334 28.286 29.700 -0.134 0.000 1.396 116 E HN 0.446 nan 8.360 nan 0.000 0.404 117 E N 1.189 121.397 120.200 0.014 0.000 2.620 117 E HA 0.234 4.585 4.350 0.000 0.000 0.255 117 E C -1.929 174.703 176.600 0.054 0.000 1.346 117 E CA -1.366 55.055 56.400 0.035 0.000 1.013 117 E CB 0.272 30.001 29.700 0.048 0.000 1.131 117 E HN 0.026 nan 8.360 nan 0.000 0.608 118 P HA 0.054 nan 4.420 nan 0.000 0.276 118 P C 0.153 177.499 177.300 0.077 0.000 1.230 118 P CA 0.195 63.329 63.100 0.056 0.000 0.776 118 P CB 0.797 32.523 31.700 0.044 0.000 0.888 119 G N 1.542 110.390 108.800 0.081 0.000 2.147 119 G HA2 -0.117 3.843 3.960 0.000 0.000 0.244 119 G HA3 -0.117 3.843 3.960 0.000 0.000 0.244 119 G C 0.428 175.418 174.900 0.150 0.000 1.005 119 G CA 0.052 45.211 45.100 0.099 0.000 0.713 119 G HN 0.893 nan 8.290 nan 0.000 0.515 120 A N -0.611 122.317 122.820 0.180 0.000 2.386 120 A HA 0.663 4.983 4.320 0.000 0.000 0.246 120 A C 0.231 177.998 177.584 0.305 0.000 1.089 120 A CA -0.011 52.205 52.037 0.298 0.000 0.790 120 A CB 0.413 19.627 19.000 0.357 0.000 1.042 120 A HN 1.343 nan 8.150 nan 0.000 0.497 121 F N 0.856 120.928 119.950 0.203 0.000 2.418 121 F HA 0.349 4.876 4.527 0.000 0.000 0.341 121 F C 0.541 176.304 175.800 -0.062 0.000 1.120 121 F CA -0.484 57.491 58.000 -0.042 0.000 1.232 121 F CB 0.631 39.493 39.000 -0.230 0.000 1.175 121 F HN 0.594 nan 8.300 nan 0.000 0.569 122 N N 4.864 122.962 118.700 -1.002 0.000 2.469 122 N HA 0.094 4.834 4.740 0.000 0.000 0.239 122 N C -0.738 174.339 175.510 -0.721 0.000 1.053 122 N CA -0.314 52.384 53.050 -0.587 0.000 0.937 122 N CB 0.052 38.269 38.487 -0.451 0.000 1.163 122 N HN 0.643 nan 8.380 nan 0.000 0.509 123 W N 1.933 123.220 121.300 -0.022 0.000 3.330 123 W HA 0.127 4.787 4.660 0.000 0.000 0.348 123 W C 1.991 178.582 176.519 0.120 0.000 1.205 123 W CA -0.263 57.119 57.345 0.062 0.000 1.841 123 W CB -0.002 29.381 29.460 -0.129 0.000 1.084 123 W HN 0.614 nan 8.180 nan 0.000 0.665 124 S N 0.049 115.810 115.700 0.101 0.000 2.370 124 S HA -0.315 4.155 4.470 0.000 0.000 0.226 124 S C 1.841 176.307 174.600 -0.222 0.000 1.033 124 S CA 1.323 59.377 58.200 -0.244 0.000 1.011 124 S CB -0.570 62.167 63.200 -0.772 0.000 0.852 124 S HN 0.413 nan 8.310 nan 0.000 0.457 125 M N -0.152 119.390 119.600 -0.096 0.000 2.159 125 M HA -0.094 4.386 4.480 0.000 0.000 0.263 125 M C 1.814 178.149 176.300 0.059 0.000 1.063 125 M CA 1.660 56.923 55.300 -0.062 0.000 1.110 125 M CB -0.248 32.291 32.600 -0.103 0.000 1.374 125 M HN 0.376 nan 8.290 nan 0.000 0.411 126 Y N -0.443 119.954 120.300 0.161 0.000 2.163 126 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 126 Y C 2.727 178.761 175.900 0.223 0.000 1.136 126 Y CA 1.820 60.069 58.100 0.247 0.000 1.147 126 Y CB -0.762 37.946 38.460 0.413 0.000 0.987 126 Y HN 0.258 nan 8.280 nan 0.000 0.509 127 S N -0.126 115.796 115.700 0.371 0.000 2.359 127 S HA -0.285 4.185 4.470 0.000 0.000 0.224 127 S C 1.918 176.671 174.600 0.256 0.000 1.035 127 S CA 1.651 60.047 58.200 0.326 0.000 1.018 127 S CB -0.443 63.022 63.200 0.442 0.000 0.876 127 S HN 0.513 nan 8.310 nan 0.000 0.448 128 Q N 0.053 119.935 119.800 0.137 0.000 2.061 128 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 128 Q C 2.059 178.046 176.000 -0.023 0.000 0.984 128 Q CA 1.401 57.232 55.803 0.047 0.000 0.846 128 Q CB -0.236 28.411 28.738 -0.152 0.000 0.902 128 Q HN 0.628 nan 8.270 nan 0.000 0.421 129 H N -0.719 118.366 119.070 0.025 0.000 2.457 129 H HA 0.018 4.574 4.556 0.000 0.000 0.294 129 H C 1.947 177.302 175.328 0.046 0.000 1.064 129 H CA 1.113 57.168 56.048 0.011 0.000 1.330 129 H CB 0.178 29.911 29.762 -0.047 0.000 1.395 129 H HN 0.314 nan 8.280 nan 0.000 0.541 130 A N 0.218 123.140 122.820 0.170 0.000 1.969 130 A HA -0.134 4.186 4.320 0.000 0.000 0.218 130 A C 2.691 180.330 177.584 0.093 0.000 1.169 130 A CA 1.161 53.278 52.037 0.133 0.000 0.635 130 A CB -0.856 18.234 19.000 0.149 0.000 0.810 130 A HN 0.443 nan 8.150 nan 0.000 0.445 131 C N -1.400 117.957 119.300 0.094 0.000 2.457 131 C HA 0.023 4.483 4.460 0.000 0.000 0.278 131 C C 2.480 177.490 174.990 0.034 0.000 1.309 131 C CA 0.773 59.835 59.018 0.074 0.000 1.735 131 C CB -1.274 26.531 27.740 0.108 0.000 1.992 131 C HN 0.574 nan 8.230 nan 0.000 0.493 132 L N 0.902 122.123 121.223 -0.003 0.000 1.976 132 L HA -0.100 4.240 4.340 0.000 0.000 0.209 132 L C 2.268 179.142 176.870 0.006 0.000 1.071 132 L CA 1.864 56.684 54.840 -0.033 0.000 0.746 132 L CB -0.900 41.082 42.059 -0.128 0.000 0.890 132 L HN 0.299 nan 8.230 nan 0.000 0.432 133 I N -0.887 119.700 120.570 0.029 0.000 2.163 133 I HA -0.329 3.842 4.170 0.000 0.000 0.243 133 I C 2.391 178.524 176.117 0.026 0.000 1.085 133 I CA 1.413 62.733 61.300 0.033 0.000 1.347 133 I CB -0.366 37.658 38.000 0.041 0.000 1.044 133 I HN 0.350 nan 8.210 nan 0.000 0.408 134 E N 0.616 120.836 120.200 0.034 0.000 2.077 134 E HA -0.133 4.217 4.350 0.000 0.000 0.193 134 E C 1.327 177.944 176.600 0.027 0.000 0.989 134 E CA 0.825 57.246 56.400 0.035 0.000 0.800 134 E CB -0.221 29.506 29.700 0.045 0.000 0.746 134 E HN 0.615 nan 8.360 nan 0.000 0.452 135 G N 1.485 110.299 108.800 0.024 0.000 2.314 135 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 135 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 135 G C 0.203 175.113 174.900 0.016 0.000 1.059 135 G CA 0.802 45.913 45.100 0.017 0.000 0.982 135 G HN 0.222 nan 8.290 nan 0.000 0.505 136 K N -0.482 119.928 120.400 0.017 0.000 2.478 136 K HA 0.462 4.782 4.320 0.000 0.000 0.205 136 K C 1.802 178.407 176.600 0.008 0.000 1.033 136 K CA 0.164 56.458 56.287 0.010 0.000 1.091 136 K CB 0.727 33.232 32.500 0.007 0.000 0.844 136 K HN 1.250 nan 8.250 nan 0.000 0.507 137 G N 1.985 110.792 108.800 0.011 0.000 2.175 137 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 137 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 137 G C -0.016 174.891 174.900 0.012 0.000 0.979 137 G CA 0.650 45.756 45.100 0.010 0.000 0.663 137 G HN 0.502 nan 8.290 nan 0.000 0.533 138 E N 0.335 120.544 120.200 0.016 0.000 2.398 138 E HA 0.376 4.726 4.350 0.000 0.000 0.263 138 E C 1.340 177.960 176.600 0.033 0.000 1.046 138 E CA -0.261 56.148 56.400 0.016 0.000 0.908 138 E CB 0.267 29.979 29.700 0.020 0.000 0.963 138 E HN 0.732 nan 8.360 nan 0.000 0.431 139 C N 5.129 124.432 119.300 0.005 0.000 2.459 139 C HA 0.367 4.827 4.460 0.000 0.000 0.374 139 C C 1.728 176.732 174.990 0.024 0.000 1.241 139 C CA -0.733 58.282 59.018 -0.005 0.000 2.352 139 C CB -0.189 27.483 27.740 -0.112 0.000 2.490 139 C HN 1.068 nan 8.230 nan 0.000 0.583 140 W N 1.466 122.789 121.300 0.038 0.000 2.425 140 W HA -0.032 4.629 4.660 0.000 0.000 0.277 140 W C 1.316 177.885 176.519 0.084 0.000 1.231 140 W CA 1.155 58.542 57.345 0.070 0.000 1.248 140 W CB -1.063 28.450 29.460 0.087 0.000 1.117 140 W HN 0.772 nan 8.180 nan 0.000 0.568 141 Q N 1.297 120.679 119.800 -0.697 0.000 2.119 141 Q HA -0.141 4.200 4.340 0.000 0.000 0.201 141 Q C 1.723 177.599 176.000 -0.207 0.000 0.972 141 Q CA 2.183 57.623 55.803 -0.606 0.000 0.847 141 Q CB -0.561 27.718 28.738 -0.765 0.000 0.903 141 Q HN 0.127 nan 8.270 nan 0.000 0.433 142 D N 0.026 120.332 120.400 -0.156 0.000 2.178 142 D HA -0.135 4.505 4.640 0.000 0.000 0.202 142 D C 1.656 177.954 176.300 -0.004 0.000 0.974 142 D CA 1.016 54.972 54.000 -0.074 0.000 0.841 142 D CB -0.037 40.724 40.800 -0.066 0.000 0.953 142 D HN 0.088 nan 8.370 nan 0.000 0.478 143 K N 1.389 121.820 120.400 0.051 0.000 2.025 143 K HA -0.090 4.230 4.320 0.000 0.000 0.207 143 K C 1.750 178.443 176.600 0.155 0.000 1.049 143 K CA 1.231 57.582 56.287 0.107 0.000 0.933 143 K CB -0.087 32.512 32.500 0.165 0.000 0.714 143 K HN 0.036 nan 8.250 nan 0.000 0.438 144 E N 0.021 120.358 120.200 0.228 0.000 2.153 144 E HA -0.182 4.169 4.350 0.000 0.000 0.194 144 E C 2.202 178.878 176.600 0.128 0.000 0.988 144 E CA 0.771 57.360 56.400 0.315 0.000 0.811 144 E CB -0.095 29.864 29.700 0.432 0.000 0.746 144 E HN 0.283 nan 8.360 nan 0.000 0.466 145 R N 1.117 121.638 120.500 0.036 0.000 2.075 145 R HA -0.170 4.170 4.340 0.000 0.000 0.232 145 R C 2.372 178.669 176.300 -0.005 0.000 1.126 145 R CA 1.501 57.585 56.100 -0.027 0.000 0.963 145 R CB -0.030 30.238 30.300 -0.054 0.000 0.858 145 R HN 0.154 nan 8.270 nan 0.000 0.435 146 Q N 0.311 120.122 119.800 0.018 0.000 2.046 146 Q HA -0.182 4.159 4.340 0.000 0.000 0.200 146 Q C 2.129 178.152 176.000 0.037 0.000 0.975 146 Q CA 1.479 57.291 55.803 0.015 0.000 0.836 146 Q CB -0.111 28.633 28.738 0.009 0.000 0.896 146 Q HN 0.279 nan 8.270 nan 0.000 0.428 147 L N 1.064 122.336 121.223 0.081 0.000 1.989 147 L HA -0.191 4.149 4.340 0.000 0.000 0.211 147 L C 2.219 179.155 176.870 0.110 0.000 1.071 147 L CA 1.876 56.783 54.840 0.112 0.000 0.749 147 L CB -0.477 41.704 42.059 0.203 0.000 0.890 147 L HN 0.145 nan 8.230 nan 0.000 0.431 148 R N -0.579 119.972 120.500 0.086 0.000 2.159 148 R HA -0.136 4.204 4.340 0.000 0.000 0.237 148 R C 2.127 178.426 176.300 -0.002 0.000 1.131 148 R CA 1.181 57.283 56.100 0.003 0.000 0.982 148 R CB -0.592 29.617 30.300 -0.152 0.000 0.868 148 R HN 0.575 nan 8.270 nan 0.000 0.453 149 A N 1.105 123.925 122.820 -0.000 0.000 1.898 149 A HA -0.084 4.236 4.320 0.000 0.000 0.214 149 A C 1.929 179.519 177.584 0.010 0.000 1.183 149 A CA 0.787 52.822 52.037 -0.004 0.000 0.622 149 A CB -0.124 18.870 19.000 -0.010 0.000 0.824 149 A HN 0.185 nan 8.150 nan 0.000 0.444 150 R N -0.472 120.041 120.500 0.023 0.000 2.299 150 R HA 0.107 4.447 4.340 0.000 0.000 0.197 150 R C -0.381 175.939 176.300 0.032 0.000 0.971 150 R CA 0.132 56.250 56.100 0.030 0.000 1.030 150 R CB -0.047 30.277 30.300 0.040 0.000 0.932 150 R HN 0.278 nan 8.270 nan 0.000 0.477 151 V N 3.162 123.096 119.914 0.034 0.000 2.338 151 V HA 0.037 4.158 4.120 0.000 0.000 0.255 151 V C 0.862 176.970 176.094 0.024 0.000 1.082 151 V CA 0.149 62.468 62.300 0.031 0.000 0.951 151 V CB 1.008 32.863 31.823 0.054 0.000 1.102 151 V HN 0.094 nan 8.190 nan 0.000 0.489 152 K N 4.428 124.838 120.400 0.018 0.000 2.228 152 K HA 0.088 4.408 4.320 0.000 0.000 0.202 152 K C 0.795 177.401 176.600 0.011 0.000 1.051 152 K CA 0.744 57.039 56.287 0.014 0.000 0.960 152 K CB 0.108 32.617 32.500 0.014 0.000 0.743 152 K HN 0.789 nan 8.250 nan 0.000 0.458 153 R N -1.438 119.067 120.500 0.009 0.000 2.664 153 R HA 0.417 4.757 4.340 0.000 0.000 0.266 153 R C -1.467 174.835 176.300 0.003 0.000 1.046 153 R CA -0.729 55.375 56.100 0.006 0.000 0.885 153 R CB 1.109 31.410 30.300 0.002 0.000 1.254 153 R HN -0.238 nan 8.270 nan 0.000 0.465 154 V N 3.392 123.309 119.914 0.005 0.000 2.349 154 V HA 0.407 4.527 4.120 0.000 0.000 0.284 154 V C -0.155 175.934 176.094 -0.008 0.000 1.014 154 V CA -0.608 61.693 62.300 0.000 0.000 0.826 154 V CB 0.981 32.813 31.823 0.015 0.000 1.009 154 V HN 0.521 nan 8.190 nan 0.000 0.431 155 L N 5.605 126.818 121.223 -0.017 0.000 2.313 155 L HA 0.688 5.028 4.340 0.000 0.000 0.268 155 L C -2.587 174.264 176.870 -0.032 0.000 1.010 155 L CA -2.231 52.595 54.840 -0.023 0.000 0.814 155 L CB 2.010 44.057 42.059 -0.021 0.000 1.304 155 L HN 0.321 nan 8.230 nan 0.000 0.441 156 P HA 0.434 nan 4.420 nan 0.000 0.277 156 P C -1.088 176.193 177.300 -0.032 0.000 1.240 156 P CA -0.192 62.874 63.100 -0.058 0.000 0.798 156 P CB 1.186 32.837 31.700 -0.082 0.000 0.979 157 I N 0.865 121.432 120.570 -0.006 0.000 2.882 157 I HA 0.405 4.575 4.170 0.000 0.000 0.298 157 I C -2.055 174.132 176.117 0.117 0.000 1.462 157 I CA -0.585 60.730 61.300 0.025 0.000 1.000 157 I CB 2.483 40.480 38.000 -0.005 0.000 1.340 157 I HN 0.196 nan 8.210 nan 0.000 0.462 158 D N 5.448 125.900 120.400 0.087 0.000 2.386 158 D HA 0.214 4.854 4.640 0.000 0.000 0.247 158 D C 0.654 176.940 176.300 -0.024 0.000 1.336 158 D CA -0.355 53.706 54.000 0.102 0.000 0.976 158 D CB 1.936 42.863 40.800 0.212 0.000 1.257 158 D HN 0.378 nan 8.370 nan 0.000 0.570 159 V N 2.331 122.150 119.914 -0.158 0.000 3.026 159 V HA -0.125 3.995 4.120 0.000 0.000 0.265 159 V C 1.543 177.646 176.094 0.014 0.000 1.121 159 V CA 1.159 63.383 62.300 -0.128 0.000 1.142 159 V CB -0.802 30.882 31.823 -0.232 0.000 0.730 159 V HN 0.518 nan 8.190 nan 0.000 0.503 160 H N -0.220 118.919 119.070 0.115 0.000 2.470 160 H HA 0.182 4.739 4.556 0.000 0.000 0.289 160 H C 0.915 176.290 175.328 0.078 0.000 1.033 160 H CA 0.714 56.861 56.048 0.164 0.000 1.331 160 H CB 0.014 29.811 29.762 0.058 0.000 1.414 160 H HN 0.502 nan 8.280 nan 0.000 0.545 161 Q N 2.285 122.120 119.800 0.058 0.000 2.296 161 Q HA 0.067 4.407 4.340 0.000 0.000 0.262 161 Q C -1.548 174.189 176.000 -0.438 0.000 0.981 161 Q CA -2.002 53.732 55.803 -0.115 0.000 0.905 161 Q CB 0.876 29.591 28.738 -0.038 0.000 1.186 161 Q HN 0.245 nan 8.270 nan 0.000 0.399 162 P HA -0.156 nan 4.420 nan 0.000 0.234 162 P C -0.293 176.827 177.300 -0.301 0.000 1.162 162 P CA 1.053 63.704 63.100 -0.748 0.000 0.759 162 P CB 0.580 32.057 31.700 -0.372 0.000 0.813 163 Q N -0.953 118.727 119.800 -0.199 0.000 3.300 163 Q HA 0.202 4.542 4.340 0.000 0.000 0.271 163 Q C -2.068 173.890 176.000 -0.070 0.000 0.926 163 Q CA -1.788 53.958 55.803 -0.095 0.000 0.788 163 Q CB 1.450 30.148 28.738 -0.067 0.000 1.385 163 Q HN 0.029 nan 8.270 nan 0.000 0.424 164 P HA -0.274 nan 4.420 nan 0.000 0.219 164 P C 0.950 178.241 177.300 -0.015 0.000 1.161 164 P CA 1.547 64.631 63.100 -0.026 0.000 0.909 164 P CB 0.334 32.026 31.700 -0.013 0.000 0.793 165 L N -3.434 117.778 121.223 -0.018 0.000 2.209 165 L HA 0.191 4.531 4.340 0.000 0.000 0.207 165 L C 1.398 178.258 176.870 -0.017 0.000 1.094 165 L CA 0.772 55.603 54.840 -0.016 0.000 0.790 165 L CB -0.739 41.310 42.059 -0.017 0.000 0.932 165 L HN 0.210 nan 8.230 nan 0.000 0.447 166 G N -1.848 106.940 108.800 -0.019 0.000 2.316 166 G HA2 0.089 4.049 3.960 0.000 0.000 0.349 166 G HA3 0.089 4.049 3.960 0.000 0.000 0.349 166 G C -0.007 174.882 174.900 -0.018 0.000 1.274 166 G CA -0.222 44.867 45.100 -0.019 0.000 1.018 166 G HN -0.006 nan 8.290 nan 0.000 0.486 167 A N -1.033 121.777 122.820 -0.016 0.000 1.901 167 A HA 0.587 4.908 4.320 0.000 0.000 0.210 167 A C 2.049 179.627 177.584 -0.011 0.000 1.208 167 A CA 2.022 54.050 52.037 -0.014 0.000 0.644 167 A CB -0.322 18.670 19.000 -0.013 0.000 0.863 167 A HN 2.224 nan 8.150 nan 0.000 0.454 168 G N 1.198 109.992 108.800 -0.010 0.000 4.084 168 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 168 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 168 G C 0.324 175.219 174.900 -0.008 0.000 1.303 168 G CA 0.519 45.614 45.100 -0.008 0.000 1.289 168 G HN 0.604 nan 8.290 nan 0.000 0.609 169 S N 0.354 116.049 115.700 -0.009 0.000 2.537 169 S HA 0.213 4.684 4.470 0.000 0.000 0.286 169 S C -1.152 173.445 174.600 -0.006 0.000 1.299 169 S CA -0.768 57.426 58.200 -0.009 0.000 1.067 169 S CB 1.727 64.920 63.200 -0.011 0.000 0.864 169 S HN 0.049 nan 8.310 nan 0.000 0.494 170 P HA 0.125 nan 4.420 nan 0.000 0.231 170 P C 0.141 177.440 177.300 -0.001 0.000 1.158 170 P CA 0.813 63.911 63.100 -0.003 0.000 0.763 170 P CB -0.129 31.569 31.700 -0.004 0.000 0.805 171 A N 0.851 123.669 122.820 -0.003 0.000 2.366 171 A HA 0.411 4.731 4.320 0.000 0.000 0.272 171 A C -2.280 175.306 177.584 0.003 0.000 1.135 171 A CA -1.458 50.578 52.037 -0.001 0.000 0.804 171 A CB -0.518 18.478 19.000 -0.007 0.000 1.064 171 A HN -0.000 nan 8.150 nan 0.000 0.499 172 P HA 0.283 nan 4.420 nan 0.000 0.266 172 P C -0.973 176.336 177.300 0.014 0.000 1.215 172 P CA 0.576 63.685 63.100 0.015 0.000 0.763 172 P CB 0.292 32.008 31.700 0.026 0.000 0.806 173 L N 5.492 126.722 121.223 0.011 0.000 2.401 173 L HA 0.565 4.905 4.340 0.000 0.000 0.266 173 L C -1.753 175.124 176.870 0.011 0.000 0.991 173 L CA -1.926 52.919 54.840 0.009 0.000 0.818 173 L CB 2.072 44.132 42.059 0.002 0.000 1.321 173 L HN 0.307 nan 8.230 nan 0.000 0.413 174 P HA 0.444 nan 4.420 nan 0.000 0.278 174 P C -0.894 176.422 177.300 0.026 0.000 1.258 174 P CA -0.491 62.617 63.100 0.013 0.000 0.811 174 P CB 1.438 33.143 31.700 0.009 0.000 1.063 175 A N 1.035 123.869 122.820 0.024 0.000 2.304 175 A HA 0.188 4.508 4.320 0.000 0.000 0.271 175 A C 0.943 178.565 177.584 0.062 0.000 1.091 175 A CA -0.360 51.697 52.037 0.033 0.000 0.812 175 A CB -0.008 18.992 19.000 0.001 0.000 1.056 175 A HN 0.584 nan 8.150 nan 0.000 0.489 176 D N -0.120 120.347 120.400 0.112 0.000 2.249 176 D HA 0.293 4.933 4.640 0.000 0.000 0.205 176 D C 0.611 177.022 176.300 0.185 0.000 0.962 176 D CA 1.735 55.852 54.000 0.194 0.000 0.860 176 D CB 0.247 41.262 40.800 0.359 0.000 0.955 176 D HN 0.696 nan 8.370 nan 0.000 0.505 177 A N -0.086 122.756 122.820 0.037 0.000 2.609 177 A HA 0.688 5.008 4.320 0.000 0.000 0.291 177 A C -1.633 175.891 177.584 -0.100 0.000 1.096 177 A CA -0.594 51.428 52.037 -0.026 0.000 0.684 177 A CB 1.266 20.167 19.000 -0.165 0.000 1.282 177 A HN 0.038 nan 8.150 nan 0.000 0.412 178 L N 0.657 121.854 121.223 -0.044 0.000 2.401 178 L HA 0.740 5.080 4.340 0.000 0.000 0.266 178 L C -1.195 175.639 176.870 -0.060 0.000 0.991 178 L CA -1.027 53.781 54.840 -0.054 0.000 0.818 178 L CB 2.235 44.290 42.059 -0.007 0.000 1.321 178 L HN 0.478 nan 8.230 nan 0.000 0.413 179 V N 1.261 121.129 119.914 -0.076 0.000 2.638 179 V HA 0.605 4.725 4.120 0.000 0.000 0.306 179 V C -0.613 175.432 176.094 -0.082 0.000 1.052 179 V CA -0.419 61.841 62.300 -0.066 0.000 0.885 179 V CB 2.028 33.814 31.823 -0.061 0.000 0.999 179 V HN 0.760 nan 8.190 nan 0.000 0.424 180 S N 2.928 118.580 115.700 -0.080 0.000 2.614 180 S HA 0.830 5.300 4.470 0.000 0.000 0.275 180 S C -0.853 173.689 174.600 -0.097 0.000 1.161 180 S CA 0.039 58.190 58.200 -0.082 0.000 0.969 180 S CB 1.468 64.623 63.200 -0.075 0.000 1.059 180 S HN 1.288 nan 8.310 nan 0.000 0.482 181 A N 3.176 125.954 122.820 -0.069 0.000 2.335 181 A HA 0.774 5.094 4.320 0.000 0.000 0.304 181 A C -0.302 177.340 177.584 0.096 0.000 1.118 181 A CA -0.580 51.403 52.037 -0.091 0.000 0.757 181 A CB -0.243 18.819 19.000 0.104 0.000 1.188 181 A HN 1.383 nan 8.150 nan 0.000 0.460 182 F N 0.456 120.435 119.950 0.049 0.000 3.027 182 F HA -0.285 4.243 4.527 0.000 0.000 0.276 182 F C 1.325 177.174 175.800 0.082 0.000 0.967 182 F CA 0.854 58.899 58.000 0.075 0.000 0.929 182 F CB -1.735 37.326 39.000 0.102 0.000 0.873 182 F HN 0.721 nan 8.300 nan 0.000 0.787 183 C N -0.450 118.945 119.300 0.159 0.000 2.823 183 C HA 0.229 4.689 4.460 0.000 0.000 0.271 183 C C 2.559 177.613 174.990 0.106 0.000 1.880 183 C CA 0.776 59.846 59.018 0.086 0.000 1.844 183 C CB -1.016 26.716 27.740 -0.014 0.000 1.511 183 C HN 0.521 nan 8.230 nan 0.000 0.770 184 L N 2.450 123.728 121.223 0.092 0.000 1.976 184 L HA -0.195 4.145 4.340 0.000 0.000 0.223 184 L C 2.804 179.906 176.870 0.387 0.000 1.081 184 L CA 2.666 57.572 54.840 0.110 0.000 0.784 184 L CB -1.217 40.769 42.059 -0.122 0.000 0.896 184 L HN 0.631 nan 8.230 nan 0.000 0.438 185 E N 1.032 121.584 120.200 0.587 0.000 2.333 185 E HA -0.177 4.173 4.350 0.000 0.000 0.198 185 E C 1.691 178.489 176.600 0.331 0.000 1.007 185 E CA 1.366 58.025 56.400 0.433 0.000 0.845 185 E CB -0.113 29.726 29.700 0.233 0.000 0.766 185 E HN 0.478 nan 8.360 nan 0.000 0.507 186 A N 1.101 124.125 122.820 0.340 0.000 2.275 186 A HA 0.218 4.538 4.320 0.000 0.000 0.212 186 A C 1.731 179.561 177.584 0.411 0.000 1.201 186 A CA 0.551 52.841 52.037 0.422 0.000 0.843 186 A CB 0.076 19.366 19.000 0.482 0.000 0.873 186 A HN 0.279 nan 8.150 nan 0.000 0.492 187 V N -4.680 115.395 119.914 0.269 0.000 3.337 187 V HA 0.388 4.509 4.120 0.000 0.000 0.307 187 V C -0.004 176.261 176.094 0.285 0.000 1.505 187 V CA 0.022 62.449 62.300 0.212 0.000 1.072 187 V CB -0.145 31.631 31.823 -0.077 0.000 0.929 187 V HN 0.101 nan 8.190 nan 0.000 0.455 188 S N 2.263 118.130 115.700 0.280 0.000 2.473 188 S HA 0.630 5.101 4.470 0.000 0.000 0.307 188 S C -2.094 172.623 174.600 0.196 0.000 1.094 188 S CA -0.729 57.632 58.200 0.268 0.000 1.070 188 S CB 2.159 65.547 63.200 0.314 0.000 1.019 188 S HN 0.237 nan 8.310 nan 0.000 0.480 189 P HA 0.036 nan 4.420 nan 0.000 0.225 189 P C -0.045 177.307 177.300 0.087 0.000 1.156 189 P CA 0.853 64.012 63.100 0.098 0.000 0.787 189 P CB 0.097 31.833 31.700 0.060 0.000 0.802 190 D N -3.493 116.965 120.400 0.097 0.000 2.692 190 D HA 0.049 4.690 4.640 0.000 0.000 0.303 190 D C 0.686 177.045 176.300 0.098 0.000 1.278 190 D CA -0.720 53.325 54.000 0.074 0.000 0.852 190 D CB 0.462 41.295 40.800 0.054 0.000 1.375 190 D HN -0.207 nan 8.370 nan 0.000 0.453 191 L N 0.523 121.784 121.223 0.064 0.000 1.971 191 L HA -0.248 4.092 4.340 0.000 0.000 0.215 191 L C 2.791 179.747 176.870 0.143 0.000 1.072 191 L CA 2.523 57.413 54.840 0.085 0.000 0.758 191 L CB -0.662 41.416 42.059 0.033 0.000 0.889 191 L HN 0.708 nan 8.230 nan 0.000 0.433 192 A N -1.329 121.544 122.820 0.089 0.000 1.948 192 A HA -0.295 4.026 4.320 0.000 0.000 0.220 192 A C 2.479 180.107 177.584 0.073 0.000 1.177 192 A CA 2.315 54.394 52.037 0.070 0.000 0.636 192 A CB -0.795 18.232 19.000 0.045 0.000 0.815 192 A HN 0.493 nan 8.150 nan 0.000 0.449 193 S N -1.882 113.878 115.700 0.099 0.000 2.383 193 S HA -0.126 4.344 4.470 0.000 0.000 0.227 193 S C 1.723 176.392 174.600 0.115 0.000 1.026 193 S CA 1.361 59.623 58.200 0.103 0.000 0.981 193 S CB -0.506 62.772 63.200 0.129 0.000 0.818 193 S HN 0.589 nan 8.310 nan 0.000 0.472 194 F N 2.287 122.248 119.950 0.018 0.000 2.171 194 F HA -0.071 4.456 4.527 0.001 0.000 0.300 194 F C 2.393 178.173 175.800 -0.033 0.000 1.090 194 F CA 2.104 60.108 58.000 0.006 0.000 1.293 194 F CB -0.649 38.360 39.000 0.015 0.000 1.013 194 F HN 0.278 nan 8.300 nan 0.000 0.486 195 Q N 0.682 120.526 119.800 0.072 0.000 2.046 195 Q HA -0.150 4.191 4.340 0.000 0.000 0.200 195 Q C 2.333 178.238 176.000 -0.159 0.000 0.975 195 Q CA 1.885 57.668 55.803 -0.033 0.000 0.836 195 Q CB -0.296 28.467 28.738 0.042 0.000 0.896 195 Q HN 0.370 nan 8.270 nan 0.000 0.428 196 R N -0.410 119.985 120.500 -0.176 0.000 2.092 196 R HA -0.025 4.315 4.340 0.000 0.000 0.231 196 R C 2.281 178.153 176.300 -0.714 0.000 1.119 196 R CA 1.017 56.897 56.100 -0.367 0.000 0.970 196 R CB -0.523 29.612 30.300 -0.276 0.000 0.864 196 R HN 0.352 nan 8.270 nan 0.000 0.440 197 A N 1.343 123.879 122.820 -0.473 0.000 1.940 197 A HA -0.188 4.132 4.320 0.000 0.000 0.219 197 A C 2.072 179.462 177.584 -0.323 0.000 1.176 197 A CA 1.200 53.006 52.037 -0.385 0.000 0.631 197 A CB -0.439 18.405 19.000 -0.260 0.000 0.814 197 A HN 0.216 nan 8.150 nan 0.000 0.446 198 L N 0.060 121.070 121.223 -0.356 0.000 2.027 198 L HA -0.127 4.214 4.340 0.000 0.000 0.206 198 L C 1.683 178.493 176.870 -0.100 0.000 1.074 198 L CA 2.402 57.096 54.840 -0.243 0.000 0.745 198 L CB -0.727 41.163 42.059 -0.280 0.000 0.898 198 L HN 0.337 nan 8.230 nan 0.000 0.433 199 D N -1.119 119.201 120.400 -0.134 0.000 2.133 199 D HA -0.225 4.415 4.640 0.000 0.000 0.195 199 D C 1.988 178.316 176.300 0.046 0.000 0.997 199 D CA 1.842 55.813 54.000 -0.049 0.000 0.840 199 D CB -0.313 40.448 40.800 -0.065 0.000 0.947 199 D HN 0.584 nan 8.370 nan 0.000 0.452 200 H N 0.454 119.503 119.070 -0.035 0.000 2.253 200 H HA -0.079 4.477 4.556 0.001 0.000 0.296 200 H C 2.472 177.780 175.328 -0.034 0.000 1.074 200 H CA 1.241 57.270 56.048 -0.033 0.000 1.263 200 H CB -0.190 29.549 29.762 -0.037 0.000 1.363 200 H HN 0.217 nan 8.280 nan 0.000 0.489 201 I N -0.698 119.925 120.570 0.088 0.000 2.361 201 I HA -0.155 4.015 4.170 0.000 0.000 0.251 201 I C 1.838 177.982 176.117 0.046 0.000 1.133 201 I CA 1.474 62.794 61.300 0.035 0.000 1.413 201 I CB -0.507 37.486 38.000 -0.011 0.000 1.073 201 I HN 0.055 nan 8.210 nan 0.000 0.424 202 T N 1.172 115.765 114.554 0.065 0.000 2.897 202 T HA -0.146 4.204 4.350 0.000 0.000 0.271 202 T C 1.918 176.620 174.700 0.003 0.000 1.084 202 T CA 2.082 64.226 62.100 0.074 0.000 1.123 202 T CB -0.638 68.257 68.868 0.045 0.000 0.865 202 T HN 0.745 nan 8.240 nan 0.000 0.496 203 T N 0.614 115.174 114.554 0.011 0.000 3.023 203 T HA 0.129 4.479 4.350 0.000 0.000 0.266 203 T C 1.865 176.562 174.700 -0.004 0.000 1.093 203 T CA 0.410 62.507 62.100 -0.005 0.000 1.129 203 T CB -0.531 68.341 68.868 0.006 0.000 0.899 203 T HN 0.344 nan 8.240 nan 0.000 0.491 204 L N -0.129 121.098 121.223 0.007 0.000 2.465 204 L HA 0.307 4.647 4.340 0.000 0.000 0.224 204 L C 0.792 177.667 176.870 0.008 0.000 1.145 204 L CA -0.010 54.833 54.840 0.004 0.000 0.834 204 L CB -0.385 41.676 42.059 0.003 0.000 0.944 204 L HN 0.282 nan 8.230 nan 0.000 0.451 205 L N 0.683 121.914 121.223 0.012 0.000 2.275 205 L HA 0.289 4.629 4.340 0.000 0.000 0.288 205 L C 0.570 177.436 176.870 -0.007 0.000 1.046 205 L CA -0.203 54.648 54.840 0.018 0.000 0.805 205 L CB 0.901 42.993 42.059 0.056 0.000 1.193 205 L HN 0.022 nan 8.230 nan 0.000 0.426 206 R N 5.681 126.184 120.500 0.005 0.000 2.640 206 R HA 0.146 4.486 4.340 0.000 0.000 0.270 206 R C -2.225 174.056 176.300 -0.031 0.000 1.024 206 R CA -1.100 54.998 56.100 -0.004 0.000 1.085 206 R CB 0.378 30.691 30.300 0.021 0.000 0.963 206 R HN 0.477 nan 8.270 nan 0.000 0.426 207 P HA 0.041 nan 4.420 nan 0.000 0.267 207 P C 0.054 177.316 177.300 -0.063 0.000 1.209 207 P CA 1.051 64.110 63.100 -0.069 0.000 0.763 207 P CB 0.881 32.545 31.700 -0.060 0.000 0.816 208 G N 2.214 110.958 108.800 -0.094 0.000 2.213 208 G HA2 -0.162 3.798 3.960 0.000 0.000 0.236 208 G HA3 -0.162 3.798 3.960 0.000 0.000 0.236 208 G C 0.693 175.486 174.900 -0.179 0.000 0.991 208 G CA -0.208 44.826 45.100 -0.109 0.000 0.629 208 G HN 0.846 nan 8.290 nan 0.000 0.517 209 G N -0.656 108.077 108.800 -0.112 0.000 2.631 209 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 209 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 209 G C -0.349 174.438 174.900 -0.188 0.000 1.302 209 G CA -0.068 44.989 45.100 -0.071 0.000 1.002 209 G HN 0.461 nan 8.290 nan 0.000 0.519 210 H N -1.211 117.968 119.070 0.182 0.000 2.637 210 H HA 0.455 5.011 4.556 0.000 0.000 0.363 210 H C -1.022 174.389 175.328 0.138 0.000 1.131 210 H CA -0.515 55.663 56.048 0.215 0.000 1.183 210 H CB 2.164 32.072 29.762 0.243 0.000 1.637 210 H HN 0.321 nan 8.280 nan 0.000 0.531 211 L N 3.555 124.933 121.223 0.259 0.000 2.356 211 L HA 0.401 4.741 4.340 0.000 0.000 0.277 211 L C -1.472 175.392 176.870 -0.010 0.000 0.996 211 L CA -0.437 54.436 54.840 0.054 0.000 0.822 211 L CB 1.092 43.073 42.059 -0.130 0.000 1.256 211 L HN 0.474 nan 8.230 nan 0.000 0.413 212 L N 6.379 127.560 121.223 -0.071 0.000 2.324 212 L HA 0.456 4.797 4.340 0.000 0.000 0.274 212 L C -1.128 175.668 176.870 -0.125 0.000 1.012 212 L CA -0.619 54.143 54.840 -0.129 0.000 0.859 212 L CB 1.597 43.610 42.059 -0.076 0.000 1.224 212 L HN 0.511 nan 8.230 nan 0.000 0.429 213 L N 5.127 126.237 121.223 -0.189 0.000 2.313 213 L HA 0.608 4.948 4.340 0.000 0.000 0.283 213 L C -0.574 176.203 176.870 -0.155 0.000 1.013 213 L CA 0.009 54.789 54.840 -0.099 0.000 0.816 213 L CB 1.519 43.588 42.059 0.015 0.000 1.236 213 L HN 0.362 nan 8.230 nan 0.000 0.419 214 I N 4.230 124.619 120.570 -0.303 0.000 2.509 214 I HA 0.803 4.974 4.170 0.000 0.000 0.293 214 I C 0.243 175.648 176.117 -1.186 0.000 1.020 214 I CA -0.450 60.476 61.300 -0.623 0.000 1.088 214 I CB 1.991 39.805 38.000 -0.311 0.000 1.267 214 I HN 0.727 nan 8.210 nan 0.000 0.430 215 G N 3.422 111.110 108.800 -1.854 0.000 2.600 215 G HA2 0.685 4.645 3.960 0.000 0.000 0.293 215 G HA3 0.685 4.645 3.960 0.000 0.000 0.293 215 G C -1.825 172.722 174.900 -0.587 0.000 1.408 215 G CA -0.584 43.723 45.100 -1.321 0.000 0.782 215 G HN 0.719 nan 8.290 nan 0.000 0.482 216 A N -0.311 122.576 122.820 0.112 0.000 2.331 216 A HA 0.737 5.057 4.320 0.000 0.000 0.283 216 A C -0.182 177.569 177.584 0.280 0.000 1.142 216 A CA -0.306 51.900 52.037 0.282 0.000 0.812 216 A CB 0.364 19.536 19.000 0.288 0.000 1.074 216 A HN 0.626 nan 8.150 nan 0.000 0.497 217 L N 2.226 123.582 121.223 0.222 0.000 2.282 217 L HA 0.354 4.694 4.340 0.000 0.000 0.288 217 L C 0.117 177.024 176.870 0.061 0.000 1.033 217 L CA -0.421 54.513 54.840 0.156 0.000 0.807 217 L CB 1.026 43.172 42.059 0.146 0.000 1.209 217 L HN 0.859 nan 8.230 nan 0.000 0.423 218 E N 0.838 121.053 120.200 0.025 0.000 2.440 218 E HA -0.252 4.098 4.350 0.000 0.000 0.246 218 E C -0.090 176.510 176.600 0.001 0.000 1.165 218 E CA 0.823 57.225 56.400 0.003 0.000 0.726 218 E CB -1.126 28.571 29.700 -0.005 0.000 1.271 218 E HN 0.771 nan 8.360 nan 0.000 0.397 219 E N 0.208 120.417 120.200 0.015 0.000 2.242 219 E HA 0.412 4.762 4.350 0.000 0.000 0.275 219 E C 0.744 177.360 176.600 0.027 0.000 1.002 219 E CA 0.374 56.763 56.400 -0.017 0.000 0.841 219 E CB 0.900 30.603 29.700 0.005 0.000 1.109 219 E HN 0.079 nan 8.360 nan 0.000 0.394 220 S N 3.655 119.360 115.700 0.009 0.000 2.728 220 S HA 0.232 4.702 4.470 0.000 0.000 0.257 220 S C -0.382 174.390 174.600 0.287 0.000 1.060 220 S CA -0.751 57.539 58.200 0.149 0.000 1.126 220 S CB 0.108 63.429 63.200 0.202 0.000 1.099 220 S HN 0.629 nan 8.310 nan 0.000 0.617 221 W N 0.123 121.505 121.300 0.137 0.000 3.173 221 W HA 0.608 5.269 4.660 0.000 0.000 0.313 221 W C -2.345 174.305 176.519 0.219 0.000 1.228 221 W CA -1.498 55.917 57.345 0.117 0.000 1.185 221 W CB 0.022 29.502 29.460 0.033 0.000 1.390 221 W HN 0.203 nan 8.180 nan 0.000 0.568 222 Y N 0.101 120.590 120.300 0.314 0.000 2.604 222 Y HA 0.749 5.299 4.550 0.000 0.000 0.331 222 Y C -1.844 174.247 175.900 0.319 0.000 1.158 222 Y CA -1.706 56.490 58.100 0.160 0.000 1.056 222 Y CB 0.856 39.335 38.460 0.032 0.000 1.330 222 Y HN 0.427 nan 8.280 nan 0.000 0.457 223 L N 2.746 124.175 121.223 0.343 0.000 2.352 223 L HA 0.935 5.275 4.340 0.000 0.000 0.269 223 L C -0.046 176.918 176.870 0.157 0.000 1.034 223 L CA -1.119 53.813 54.840 0.152 0.000 0.806 223 L CB 2.009 44.175 42.059 0.177 0.000 1.244 223 L HN 0.952 nan 8.230 nan 0.000 0.447 224 A N 1.440 124.258 122.820 -0.004 0.000 3.453 224 A HA 0.632 4.953 4.320 0.000 0.000 0.262 224 A C 0.303 177.803 177.584 -0.140 0.000 1.026 224 A CA 0.135 52.106 52.037 -0.110 0.000 0.938 224 A CB 0.031 18.770 19.000 -0.436 0.000 1.246 224 A HN 1.030 nan 8.150 nan 0.000 0.546 225 G N 0.725 109.491 108.800 -0.058 0.000 2.509 225 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 225 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 225 G C 0.844 175.723 174.900 -0.035 0.000 1.152 225 G CA 0.531 45.605 45.100 -0.044 0.000 0.951 225 G HN 0.527 nan 8.290 nan 0.000 0.559 226 E N 1.101 121.283 120.200 -0.030 0.000 2.265 226 E HA 0.196 4.546 4.350 0.000 0.000 0.196 226 E C 1.708 178.287 176.600 -0.034 0.000 0.996 226 E CA 0.716 57.102 56.400 -0.023 0.000 0.832 226 E CB -0.222 29.472 29.700 -0.009 0.000 0.756 226 E HN 0.854 nan 8.360 nan 0.000 0.491 227 A N 1.209 124.001 122.820 -0.046 0.000 2.354 227 A HA 0.290 4.610 4.320 0.000 0.000 0.269 227 A C 0.100 177.621 177.584 -0.104 0.000 1.109 227 A CA -0.244 51.752 52.037 -0.068 0.000 0.800 227 A CB 0.728 19.697 19.000 -0.051 0.000 1.045 227 A HN 0.019 nan 8.150 nan 0.000 0.489 228 R N 3.647 124.072 120.500 -0.125 0.000 2.407 228 R HA 0.302 4.642 4.340 0.000 0.000 0.298 228 R C -1.470 174.722 176.300 -0.181 0.000 1.166 228 R CA -0.500 55.525 56.100 -0.125 0.000 1.006 228 R CB 0.340 30.576 30.300 -0.107 0.000 1.145 228 R HN 0.632 nan 8.270 nan 0.000 0.538 229 L N 2.734 123.752 121.223 -0.340 0.000 2.371 229 L HA 0.370 4.710 4.340 0.000 0.000 0.272 229 L C 0.924 177.725 176.870 -0.114 0.000 1.124 229 L CA -0.063 54.540 54.840 -0.395 0.000 0.816 229 L CB 1.078 42.648 42.059 -0.816 0.000 1.129 229 L HN 0.390 nan 8.230 nan 0.000 0.448 230 T N 2.401 116.949 114.554 -0.010 0.000 2.889 230 T HA 0.588 4.938 4.350 0.000 0.000 0.291 230 T C 0.052 174.865 174.700 0.188 0.000 0.995 230 T CA -0.234 61.934 62.100 0.115 0.000 1.092 230 T CB 1.467 70.388 68.868 0.088 0.000 0.954 230 T HN 0.324 nan 8.240 nan 0.000 0.506 231 V N 2.711 122.758 119.914 0.222 0.000 2.962 231 V HA 0.559 4.679 4.120 0.000 0.000 0.313 231 V C -0.333 175.858 176.094 0.162 0.000 1.099 231 V CA -0.955 61.486 62.300 0.235 0.000 0.971 231 V CB 2.180 34.165 31.823 0.269 0.000 1.028 231 V HN 0.624 nan 8.190 nan 0.000 0.430 232 V N 4.883 124.877 119.914 0.134 0.000 2.364 232 V HA 0.524 4.644 4.120 0.000 0.000 0.272 232 V C -2.399 173.702 176.094 0.011 0.000 1.036 232 V CA -2.217 60.122 62.300 0.066 0.000 0.880 232 V CB 1.661 33.513 31.823 0.048 0.000 0.991 232 V HN 0.844 nan 8.190 nan 0.000 0.460 233 P HA 0.217 nan 4.420 nan 0.000 0.271 233 P C -0.744 176.513 177.300 -0.073 0.000 1.233 233 P CA 0.321 63.415 63.100 -0.011 0.000 0.764 233 P CB 0.719 32.424 31.700 0.008 0.000 0.825 234 V N 0.963 120.813 119.914 -0.108 0.000 3.001 234 V HA 0.866 4.986 4.120 0.000 0.000 0.314 234 V C -0.100 175.911 176.094 -0.139 0.000 1.099 234 V CA -0.975 61.209 62.300 -0.194 0.000 0.989 234 V CB 2.028 33.603 31.823 -0.413 0.000 1.040 234 V HN 0.518 nan 8.190 nan 0.000 0.434 235 S N 0.594 116.202 115.700 -0.153 0.000 2.718 235 S HA 0.467 4.937 4.470 0.000 0.000 0.300 235 S C 0.818 175.320 174.600 -0.164 0.000 1.117 235 S CA 0.198 58.331 58.200 -0.112 0.000 1.002 235 S CB 1.694 64.846 63.200 -0.079 0.000 1.092 235 S HN 1.054 nan 8.310 nan 0.000 0.542 236 E N 0.489 120.622 120.200 -0.111 0.000 2.058 236 E HA -0.209 4.142 4.350 0.000 0.000 0.194 236 E C 1.287 177.806 176.600 -0.135 0.000 0.997 236 E CA 1.464 57.787 56.400 -0.127 0.000 0.801 236 E CB -0.132 29.550 29.700 -0.030 0.000 0.746 236 E HN 0.713 nan 8.360 nan 0.000 0.450 237 E N 0.396 120.542 120.200 -0.090 0.000 2.208 237 E HA -0.154 4.197 4.350 0.000 0.000 0.193 237 E C 1.851 178.398 176.600 -0.087 0.000 0.988 237 E CA 0.714 57.070 56.400 -0.074 0.000 0.828 237 E CB -0.040 29.633 29.700 -0.046 0.000 0.763 237 E HN 0.456 nan 8.360 nan 0.000 0.478 238 E N 0.348 120.480 120.200 -0.114 0.000 2.152 238 E HA -0.086 4.264 4.350 0.000 0.000 0.192 238 E C 2.123 178.646 176.600 -0.129 0.000 0.983 238 E CA 0.539 56.871 56.400 -0.113 0.000 0.818 238 E CB 0.225 29.841 29.700 -0.140 0.000 0.758 238 E HN -0.007 nan 8.360 nan 0.000 0.467 239 V N 1.063 120.841 119.914 -0.228 0.000 2.358 239 V HA -0.241 3.879 4.120 0.000 0.000 0.246 239 V C 2.409 178.419 176.094 -0.140 0.000 1.047 239 V CA 1.744 63.890 62.300 -0.256 0.000 1.035 239 V CB -0.417 31.000 31.823 -0.676 0.000 0.658 239 V HN 0.213 nan 8.190 nan 0.000 0.452 240 R N 0.310 120.727 120.500 -0.138 0.000 2.080 240 R HA -0.197 4.143 4.340 0.000 0.000 0.236 240 R C 2.305 178.581 176.300 -0.040 0.000 1.137 240 R CA 2.004 58.054 56.100 -0.083 0.000 0.943 240 R CB -0.249 30.011 30.300 -0.066 0.000 0.846 240 R HN 0.520 nan 8.270 nan 0.000 0.431 241 E N 0.472 120.652 120.200 -0.032 0.000 2.160 241 E HA -0.176 4.175 4.350 0.000 0.000 0.195 241 E C 1.809 178.417 176.600 0.015 0.000 0.991 241 E CA 1.346 57.741 56.400 -0.009 0.000 0.810 241 E CB -0.429 29.264 29.700 -0.012 0.000 0.742 241 E HN 0.511 nan 8.360 nan 0.000 0.466 242 A N 1.078 123.917 122.820 0.031 0.000 1.968 242 A HA -0.035 4.285 4.320 0.000 0.000 0.217 242 A C 2.366 179.986 177.584 0.061 0.000 1.169 242 A CA 0.752 52.833 52.037 0.074 0.000 0.638 242 A CB -0.558 18.557 19.000 0.191 0.000 0.812 242 A HN 0.185 nan 8.150 nan 0.000 0.446 243 L N -0.720 120.524 121.223 0.034 0.000 2.109 243 L HA -0.121 4.219 4.340 0.000 0.000 0.207 243 L C 2.487 179.458 176.870 0.169 0.000 1.086 243 L CA 0.786 55.658 54.840 0.053 0.000 0.760 243 L CB -0.432 41.581 42.059 -0.077 0.000 0.910 243 L HN 0.241 nan 8.230 nan 0.000 0.437 244 V N -0.198 119.763 119.914 0.078 0.000 2.270 244 V HA -0.251 3.869 4.120 0.000 0.000 0.245 244 V C 2.499 178.620 176.094 0.045 0.000 1.043 244 V CA 1.637 63.972 62.300 0.059 0.000 1.014 244 V CB -0.565 31.270 31.823 0.019 0.000 0.645 244 V HN 0.375 nan 8.190 nan 0.000 0.447 245 R N 0.144 120.665 120.500 0.035 0.000 2.211 245 R HA -0.133 4.207 4.340 0.000 0.000 0.240 245 R C 2.176 178.485 176.300 0.015 0.000 1.144 245 R CA 1.562 57.673 56.100 0.019 0.000 0.992 245 R CB -0.331 29.981 30.300 0.019 0.000 0.869 245 R HN 0.416 nan 8.270 nan 0.000 0.462 246 S N -1.070 114.661 115.700 0.052 0.000 2.575 246 S HA 0.147 4.618 4.470 0.000 0.000 0.215 246 S C 0.801 175.345 174.600 -0.093 0.000 0.966 246 S CA 0.585 58.804 58.200 0.032 0.000 0.911 246 S CB 1.226 64.519 63.200 0.155 0.000 0.780 246 S HN 0.633 nan 8.310 nan 0.000 0.514 247 G N 0.924 109.677 108.800 -0.079 0.000 2.270 247 G HA2 -0.212 3.749 3.960 0.000 0.000 0.224 247 G HA3 -0.212 3.749 3.960 0.000 0.000 0.224 247 G C -0.479 174.241 174.900 -0.300 0.000 1.079 247 G CA -0.545 44.444 45.100 -0.186 0.000 0.807 247 G HN 0.421 nan 8.290 nan 0.000 0.492 248 Y N -0.924 119.343 120.300 -0.055 0.000 2.524 248 Y HA 0.682 5.232 4.550 0.001 0.000 0.344 248 Y C 0.391 176.245 175.900 -0.076 0.000 1.012 248 Y CA -1.236 56.825 58.100 -0.066 0.000 1.068 248 Y CB 1.929 40.352 38.460 -0.062 0.000 1.249 248 Y HN 0.137 nan 8.280 nan 0.000 0.468 249 K N 1.363 121.817 120.400 0.091 0.000 2.316 249 K HA 0.514 4.834 4.320 0.000 0.000 0.267 249 K C -1.734 174.828 176.600 -0.064 0.000 1.025 249 K CA -0.390 55.889 56.287 -0.014 0.000 0.896 249 K CB 0.604 33.069 32.500 -0.057 0.000 1.124 249 K HN 0.471 nan 8.250 nan 0.000 0.451 250 V N 7.031 126.901 119.914 -0.074 0.000 2.403 250 V HA 0.055 4.175 4.120 0.000 0.000 0.265 250 V C 1.216 177.188 176.094 -0.203 0.000 1.034 250 V CA -0.228 61.997 62.300 -0.126 0.000 1.036 250 V CB 0.310 32.083 31.823 -0.083 0.000 1.032 250 V HN 0.757 nan 8.190 nan 0.000 0.478 251 R N 2.519 122.792 120.500 -0.378 0.000 2.119 251 R HA 0.133 4.473 4.340 0.000 0.000 0.222 251 R C 0.315 176.434 176.300 -0.302 0.000 1.088 251 R CA 0.566 56.322 56.100 -0.573 0.000 0.984 251 R CB 0.003 29.413 30.300 -1.485 0.000 0.884 251 R HN 0.821 nan 8.270 nan 0.000 0.447 252 D N -1.206 119.120 120.400 -0.123 0.000 2.769 252 D HA 0.334 4.974 4.640 0.000 0.000 0.219 252 D C -2.020 174.326 176.300 0.076 0.000 1.245 252 D CA -0.568 53.483 54.000 0.085 0.000 0.801 252 D CB 1.266 42.264 40.800 0.330 0.000 1.598 252 D HN -0.149 nan 8.370 nan 0.000 0.485 253 L N 3.399 124.696 121.223 0.124 0.000 2.676 253 L HA 0.532 4.873 4.340 0.000 0.000 0.262 253 L C -1.428 175.585 176.870 0.239 0.000 0.965 253 L CA -0.205 54.718 54.840 0.137 0.000 0.920 253 L CB 1.056 43.145 42.059 0.050 0.000 1.260 253 L HN 0.567 nan 8.230 nan 0.000 0.422 254 R N 1.928 122.668 120.500 0.399 0.000 2.902 254 R HA 0.939 5.279 4.340 0.000 0.000 0.258 254 R C -0.952 175.687 176.300 0.566 0.000 1.071 254 R CA -0.892 55.483 56.100 0.458 0.000 1.024 254 R CB 1.712 32.324 30.300 0.519 0.000 1.184 254 R HN 0.417 nan 8.270 nan 0.000 0.492 255 T N 0.742 115.563 114.554 0.445 0.000 2.876 255 T HA 0.324 4.674 4.350 0.000 0.000 0.289 255 T C -1.867 172.824 174.700 -0.016 0.000 1.014 255 T CA -0.545 61.705 62.100 0.250 0.000 0.986 255 T CB 1.083 70.025 68.868 0.125 0.000 1.021 255 T HN 0.508 nan 8.240 nan 0.000 0.458 256 Y N 3.100 123.057 120.300 -0.572 0.000 2.341 256 Y HA 0.650 5.200 4.550 0.001 0.000 0.338 256 Y C -0.988 174.641 175.900 -0.452 0.000 0.965 256 Y CA -1.227 56.323 58.100 -0.917 0.000 1.108 256 Y CB 0.690 38.003 38.460 -1.913 0.000 1.180 256 Y HN 0.561 nan 8.280 nan 0.000 0.458 257 I N 7.549 127.600 120.570 -0.865 0.000 2.325 257 I HA 0.157 4.327 4.170 0.000 0.000 0.291 257 I C -0.148 175.529 176.117 -0.733 0.000 1.019 257 I CA -0.784 60.174 61.300 -0.570 0.000 1.302 257 I CB 1.161 38.943 38.000 -0.364 0.000 1.401 257 I HN 0.649 nan 8.210 nan 0.000 0.485 258 M N 10.825 130.214 119.600 -0.353 0.000 2.427 258 M HA 0.149 4.629 4.480 0.000 0.000 0.345 258 M C -2.114 174.083 176.300 -0.173 0.000 1.653 258 M CA -1.647 53.551 55.300 -0.171 0.000 1.138 258 M CB -0.277 32.287 32.600 -0.060 0.000 1.995 258 M HN 0.248 nan 8.290 nan 0.000 0.459 259 P HA 0.149 nan 4.420 nan 0.000 0.274 259 P C -0.131 177.147 177.300 -0.036 0.000 1.237 259 P CA -0.066 62.978 63.100 -0.093 0.000 0.793 259 P CB 0.526 32.195 31.700 -0.052 0.000 0.977 260 A N 1.417 124.226 122.820 -0.018 0.000 1.884 260 A HA -0.276 4.045 4.320 0.000 0.000 0.219 260 A C 2.280 179.887 177.584 0.039 0.000 1.197 260 A CA 2.021 54.060 52.037 0.003 0.000 0.637 260 A CB -2.199 16.807 19.000 0.010 0.000 0.827 260 A HN 0.835 nan 8.150 nan 0.000 0.450 261 H N -0.558 118.491 119.070 -0.035 0.000 2.518 261 H HA 0.016 4.573 4.556 0.001 0.000 0.292 261 H C 0.927 176.232 175.328 -0.038 0.000 1.068 261 H CA 1.138 57.167 56.048 -0.032 0.000 1.275 261 H CB -0.052 29.693 29.762 -0.028 0.000 1.375 261 H HN 0.428 nan 8.280 nan 0.000 0.563 262 L N 1.046 122.187 121.223 -0.136 0.000 2.769 262 L HA 0.172 4.512 4.340 0.000 0.000 0.240 262 L C -0.035 176.745 176.870 -0.149 0.000 1.163 262 L CA 0.050 54.769 54.840 -0.203 0.000 0.962 262 L CB 0.477 42.467 42.059 -0.116 0.000 1.258 262 L HN 0.122 nan 8.230 nan 0.000 0.513 263 Q N 1.369 121.103 119.800 -0.109 0.000 2.430 263 Q HA 0.235 4.575 4.340 0.000 0.000 0.245 263 Q C 0.254 176.208 176.000 -0.078 0.000 1.021 263 Q CA -0.215 55.536 55.803 -0.087 0.000 0.867 263 Q CB 1.414 30.120 28.738 -0.053 0.000 1.210 263 Q HN 0.252 nan 8.270 nan 0.000 0.487 264 T N -2.175 112.325 114.554 -0.090 0.000 2.864 264 T HA 0.540 4.891 4.350 0.000 0.000 0.276 264 T C 0.885 175.579 174.700 -0.011 0.000 1.006 264 T CA -0.485 61.579 62.100 -0.060 0.000 0.970 264 T CB 1.053 69.868 68.868 -0.088 0.000 1.420 264 T HN 0.454 nan 8.240 nan 0.000 0.601 265 G N 0.211 109.029 108.800 0.031 0.000 3.702 265 G HA2 0.375 4.336 3.960 0.000 0.000 0.288 265 G HA3 0.375 4.336 3.960 0.000 0.000 0.288 265 G C 0.890 175.898 174.900 0.180 0.000 1.193 265 G CA 0.163 45.338 45.100 0.125 0.000 0.952 265 G HN 0.910 nan 8.290 nan 0.000 0.544 266 V N -2.287 117.670 119.914 0.072 0.000 3.590 266 V HA 0.349 4.469 4.120 0.000 0.000 0.265 266 V C 0.199 176.307 176.094 0.023 0.000 1.239 266 V CA 0.644 63.000 62.300 0.092 0.000 1.117 266 V CB -0.293 31.521 31.823 -0.014 0.000 0.818 266 V HN 0.334 nan 8.190 nan 0.000 0.451 267 D N -0.701 119.512 120.400 -0.312 0.000 2.879 267 D HA 0.221 4.861 4.640 0.000 0.000 0.346 267 D C -0.729 174.959 176.300 -1.021 0.000 1.390 267 D CA 0.262 53.654 54.000 -1.013 0.000 0.838 267 D CB 0.059 40.572 40.800 -0.479 0.000 1.416 267 D HN 0.111 nan 8.370 nan 0.000 0.493 268 D N -0.275 119.471 120.400 -1.090 0.000 2.599 268 D HA 0.162 4.802 4.640 0.000 0.000 0.249 268 D C 0.085 176.205 176.300 -0.301 0.000 1.313 268 D CA -0.369 53.305 54.000 -0.542 0.000 0.815 268 D CB -0.110 40.437 40.800 -0.421 0.000 1.077 268 D HN 0.322 nan 8.370 nan 0.000 0.492 269 V N 1.143 120.892 119.914 -0.276 0.000 2.814 269 V HA -0.030 4.090 4.120 0.000 0.000 0.307 269 V C 0.934 176.972 176.094 -0.093 0.000 1.089 269 V CA 0.529 62.746 62.300 -0.138 0.000 1.212 269 V CB 0.963 32.721 31.823 -0.108 0.000 0.912 269 V HN 0.081 nan 8.190 nan 0.000 0.497 270 K N 4.569 124.938 120.400 -0.051 0.000 2.313 270 K HA 0.367 4.687 4.320 0.000 0.000 0.197 270 K C 0.521 177.088 176.600 -0.054 0.000 1.061 270 K CA 0.996 57.252 56.287 -0.051 0.000 0.980 270 K CB 0.814 33.291 32.500 -0.038 0.000 0.888 270 K HN 0.859 nan 8.250 nan 0.000 0.502 271 G N 0.092 108.885 108.800 -0.013 0.000 2.663 271 G HA2 0.494 4.454 3.960 0.000 0.000 0.299 271 G HA3 0.494 4.454 3.960 0.000 0.000 0.299 271 G C -1.656 173.293 174.900 0.081 0.000 1.372 271 G CA -0.468 44.626 45.100 -0.010 0.000 0.781 271 G HN -0.142 nan 8.290 nan 0.000 0.491 272 V N 0.409 120.369 119.914 0.077 0.000 2.709 272 V HA 0.696 4.816 4.120 0.000 0.000 0.308 272 V C -0.896 175.297 176.094 0.164 0.000 1.062 272 V CA -0.683 61.689 62.300 0.120 0.000 0.901 272 V CB 1.406 33.313 31.823 0.140 0.000 1.003 272 V HN 0.877 nan 8.190 nan 0.000 0.425 273 F N 3.548 123.621 119.950 0.205 0.000 2.507 273 F HA 0.898 5.425 4.527 0.000 0.000 0.327 273 F C -1.314 174.743 175.800 0.429 0.000 1.068 273 F CA -1.658 56.522 58.000 0.300 0.000 0.965 273 F CB 1.571 40.653 39.000 0.136 0.000 1.192 273 F HN 0.391 nan 8.300 nan 0.000 0.476 274 F N 2.612 122.884 119.950 0.537 0.000 2.536 274 F HA 0.819 5.346 4.527 0.000 0.000 0.322 274 F C -1.405 174.582 175.800 0.311 0.000 1.144 274 F CA -1.119 57.035 58.000 0.257 0.000 0.924 274 F CB 1.375 40.390 39.000 0.026 0.000 1.181 274 F HN 0.947 nan 8.300 nan 0.000 0.438 275 A N 5.398 127.829 122.820 -0.649 0.000 2.356 275 A HA 0.602 4.923 4.320 0.000 0.000 0.310 275 A C -2.370 174.803 177.584 -0.685 0.000 1.075 275 A CA -0.465 51.269 52.037 -0.505 0.000 0.746 275 A CB 0.703 19.635 19.000 -0.114 0.000 1.221 275 A HN 0.825 nan 8.150 nan 0.000 0.443 276 W N 3.451 124.378 121.300 -0.621 0.000 2.296 276 W HA 0.686 5.346 4.660 0.000 0.000 0.316 276 W C -0.634 175.769 176.519 -0.194 0.000 1.022 276 W CA -1.341 55.778 57.345 -0.376 0.000 1.324 276 W CB 0.832 30.178 29.460 -0.191 0.000 1.227 276 W HN 0.943 nan 8.180 nan 0.000 0.409 277 A N 5.267 128.128 122.820 0.068 0.000 2.365 277 A HA 0.664 4.984 4.320 0.000 0.000 0.318 277 A C -1.242 176.438 177.584 0.160 0.000 1.091 277 A CA -0.737 51.255 52.037 -0.075 0.000 0.763 277 A CB 1.771 20.558 19.000 -0.356 0.000 1.248 277 A HN 0.626 nan 8.150 nan 0.000 0.442 278 Q N 1.459 121.347 119.800 0.147 0.000 2.316 278 Q HA 0.437 4.777 4.340 0.000 0.000 0.264 278 Q C -0.565 175.524 176.000 0.147 0.000 0.987 278 Q CA -0.654 55.220 55.803 0.119 0.000 0.852 278 Q CB 1.257 29.967 28.738 -0.047 0.000 1.287 278 Q HN 0.684 nan 8.270 nan 0.000 0.448 279 K N 2.737 123.152 120.400 0.026 0.000 2.412 279 K HA 0.129 4.450 4.320 0.000 0.000 0.281 279 K C -0.352 176.150 176.600 -0.164 0.000 1.027 279 K CA -0.361 55.794 56.287 -0.220 0.000 0.989 279 K CB 0.611 32.961 32.500 -0.250 0.000 0.935 279 K HN 0.519 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.807 119.914 -0.179 0.000 2.409 280 V HA 0.000 4.120 4.120 0.000 0.000 0.244 280 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 280 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556