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 1n7j_1_A DATA FIRST_RESID 22 DATA SEQUENCE AVASAYQRFE PRAYLRNNYA PPRGDLCNPN GVGPWKLRCL AQTFATGEVS DATA SEQUENCE GRTLIDIGSG PTVYQLLSAC SHFEDITMTD FLEVNRQELG RWLQEEPGAF DATA SEQUENCE NWSMYSQHAC LIEGKGECWQ DKERQLRARV KRVLPIDVHQ PQPLGAGSPA DATA SEQUENCE PLPADALVSA FCLEAVSPDL ASFQRALDHI TTLLRPGGHL LLIGALEESW DATA SEQUENCE YLAGEARLTV VPVSEEEVRE ALVRSGYKVR DLRTYIMPAH LQTGVDDVKG DATA SEQUENCE VFFAWAQKVG L 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.624 177.584 0.066 0.000 1.274 22 A CA 0.000 52.053 52.037 0.027 0.000 0.836 22 A CB 0.000 19.017 19.000 0.028 0.000 0.831 23 V N -1.726 118.241 119.914 0.088 0.000 2.332 23 V HA -0.131 3.989 4.120 0.001 0.000 0.248 23 V C 2.464 178.709 176.094 0.251 0.000 1.055 23 V CA 2.558 64.956 62.300 0.164 0.000 1.038 23 V CB -1.664 30.320 31.823 0.268 0.000 0.651 23 V HN 1.224 nan 8.190 nan 0.000 0.450 24 A N 0.775 123.723 122.820 0.213 0.000 1.997 24 A HA -0.246 4.075 4.320 0.001 0.000 0.221 24 A C 2.438 180.206 177.584 0.306 0.000 1.172 24 A CA 2.694 54.896 52.037 0.276 0.000 0.645 24 A CB -1.111 18.000 19.000 0.184 0.000 0.813 24 A HN 0.664 nan 8.150 nan 0.000 0.454 25 S N -0.263 115.551 115.700 0.189 0.000 2.368 25 S HA -0.042 4.429 4.470 0.001 0.000 0.225 25 S C 2.294 176.968 174.600 0.123 0.000 1.030 25 S CA 1.254 59.538 58.200 0.139 0.000 0.999 25 S CB -0.491 62.761 63.200 0.087 0.000 0.844 25 S HN 0.858 nan 8.310 nan 0.000 0.459 26 A N 0.322 123.192 122.820 0.084 0.000 1.930 26 A HA -0.009 4.311 4.320 0.001 0.000 0.217 26 A C 1.776 179.368 177.584 0.013 0.000 1.175 26 A CA 1.025 53.061 52.037 -0.002 0.000 0.627 26 A CB -0.920 18.015 19.000 -0.108 0.000 0.815 26 A HN 0.558 nan 8.150 nan 0.000 0.443 27 Y N 0.211 120.599 120.300 0.146 0.000 2.651 27 Y HA -0.163 4.388 4.550 0.001 0.000 0.296 27 Y C 2.578 178.609 175.900 0.218 0.000 1.150 27 Y CA 1.056 59.268 58.100 0.186 0.000 1.348 27 Y CB 0.105 38.642 38.460 0.128 0.000 0.983 27 Y HN 0.315 nan 8.280 nan 0.000 0.555 28 Q N -0.054 119.916 119.800 0.284 0.000 2.119 28 Q HA -0.132 4.209 4.340 0.001 0.000 0.201 28 Q C 2.503 178.615 176.000 0.187 0.000 0.972 28 Q CA 1.642 57.572 55.803 0.210 0.000 0.847 28 Q CB -0.388 28.441 28.738 0.150 0.000 0.903 28 Q HN 0.595 nan 8.270 nan 0.000 0.433 29 R N 0.047 120.646 120.500 0.165 0.000 2.310 29 R HA 0.064 4.404 4.340 0.001 0.000 0.202 29 R C 0.474 176.872 176.300 0.165 0.000 0.933 29 R CA -0.143 56.032 56.100 0.126 0.000 1.054 29 R CB -1.317 29.023 30.300 0.066 0.000 0.985 29 R HN 0.145 nan 8.270 nan 0.000 0.489 30 F N 2.651 122.654 119.950 0.087 0.000 2.569 30 F HA 0.056 4.584 4.527 0.001 0.000 0.395 30 F C 0.090 175.957 175.800 0.111 0.000 1.028 30 F CA 0.356 58.428 58.000 0.119 0.000 1.158 30 F CB 0.553 39.688 39.000 0.224 0.000 1.023 30 F HN 0.333 nan 8.300 nan 0.000 0.547 31 E N 8.523 128.568 120.200 -0.258 0.000 2.063 31 E HA 0.140 4.490 4.350 0.001 0.000 0.265 31 E C -1.873 174.576 176.600 -0.251 0.000 0.919 31 E CA -1.695 54.618 56.400 -0.145 0.000 0.756 31 E CB 1.080 30.727 29.700 -0.088 0.000 1.120 31 E HN 0.462 nan 8.360 nan 0.000 0.414 32 P HA -0.322 nan 4.420 nan 0.000 0.215 32 P C 1.671 178.998 177.300 0.045 0.000 1.163 32 P CA 1.989 65.132 63.100 0.070 0.000 0.894 32 P CB 0.238 32.039 31.700 0.168 0.000 0.791 33 R N -0.175 120.345 120.500 0.033 0.000 2.105 33 R HA -0.059 4.281 4.340 0.001 0.000 0.239 33 R C 2.309 178.609 176.300 0.000 0.000 1.135 33 R CA 2.183 58.299 56.100 0.028 0.000 0.967 33 R CB -2.194 28.134 30.300 0.047 0.000 0.861 33 R HN 0.327 nan 8.270 nan 0.000 0.442 34 A N -0.769 122.037 122.820 -0.024 0.000 1.930 34 A HA -0.019 4.302 4.320 0.001 0.000 0.217 34 A C 2.265 179.829 177.584 -0.033 0.000 1.175 34 A CA 1.411 53.426 52.037 -0.037 0.000 0.627 34 A CB -0.601 18.366 19.000 -0.056 0.000 0.815 34 A HN 0.740 nan 8.150 nan 0.000 0.443 35 Y N 0.637 120.828 120.300 -0.182 0.000 2.114 35 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 35 Y C 1.966 177.832 175.900 -0.056 0.000 1.143 35 Y CA 1.943 59.970 58.100 -0.121 0.000 1.135 35 Y CB -0.359 38.019 38.460 -0.136 0.000 0.980 35 Y HN 0.210 nan 8.280 nan 0.000 0.499 36 L N 0.057 121.296 121.223 0.027 0.000 2.043 36 L HA -0.276 4.064 4.340 0.001 0.000 0.212 36 L C 2.724 179.483 176.870 -0.184 0.000 1.075 36 L CA 1.953 56.676 54.840 -0.195 0.000 0.752 36 L CB -0.581 41.138 42.059 -0.566 0.000 0.891 36 L HN 0.174 nan 8.230 nan 0.000 0.432 37 R N 0.029 120.465 120.500 -0.106 0.000 2.148 37 R HA -0.113 4.227 4.340 0.001 0.000 0.227 37 R C 1.852 178.080 176.300 -0.120 0.000 1.103 37 R CA 1.213 57.279 56.100 -0.058 0.000 0.983 37 R CB 0.024 30.311 30.300 -0.023 0.000 0.874 37 R HN 0.429 nan 8.270 nan 0.000 0.451 38 N N 0.051 118.637 118.700 -0.190 0.000 2.376 38 N HA -0.042 4.699 4.740 0.001 0.000 0.177 38 N C 0.506 175.797 175.510 -0.365 0.000 1.024 38 N CA 0.807 53.719 53.050 -0.231 0.000 0.893 38 N CB 0.103 38.468 38.487 -0.204 0.000 0.980 38 N HN 0.318 nan 8.380 nan 0.000 0.439 39 N N -0.787 117.599 118.700 -0.523 0.000 2.317 39 N HA 0.068 4.808 4.740 0.001 0.000 0.199 39 N C -0.052 174.833 175.510 -1.042 0.000 1.145 39 N CA 0.206 52.751 53.050 -0.842 0.000 0.882 39 N CB 0.403 38.172 38.487 -1.196 0.000 1.113 39 N HN 0.238 nan 8.380 nan 0.000 0.486 40 Y N 0.701 120.840 120.300 -0.269 0.000 2.706 40 Y HA 0.595 5.145 4.550 0.001 0.000 0.255 40 Y C 0.417 176.340 175.900 0.039 0.000 1.163 40 Y CA -0.620 57.398 58.100 -0.137 0.000 1.174 40 Y CB 0.783 39.022 38.460 -0.368 0.000 1.200 40 Y HN -0.071 nan 8.280 nan 0.000 0.544 41 A N -0.166 122.680 122.820 0.043 0.000 2.423 41 A HA 0.761 5.082 4.320 0.001 0.000 0.304 41 A C -2.894 174.676 177.584 -0.022 0.000 1.104 41 A CA -2.234 49.836 52.037 0.054 0.000 0.757 41 A CB 1.003 20.031 19.000 0.046 0.000 1.313 41 A HN -0.102 nan 8.150 nan 0.000 0.423 42 P HA 0.020 nan 4.420 nan 0.000 0.263 42 P C -1.577 175.686 177.300 -0.060 0.000 1.175 42 P CA -0.279 62.800 63.100 -0.034 0.000 0.761 42 P CB 0.367 32.056 31.700 -0.019 0.000 0.794 43 P HA -0.001 nan 4.420 nan 0.000 0.224 43 P C 1.054 178.306 177.300 -0.079 0.000 1.157 43 P CA 1.171 64.235 63.100 -0.061 0.000 0.799 43 P CB 0.382 31.969 31.700 -0.188 0.000 0.809 44 R N -0.034 120.380 120.500 -0.142 0.000 2.115 44 R HA 0.013 4.354 4.340 0.001 0.000 0.230 44 R C 2.279 178.506 176.300 -0.123 0.000 1.111 44 R CA 1.424 57.424 56.100 -0.167 0.000 0.976 44 R CB -0.828 29.303 30.300 -0.281 0.000 0.870 44 R HN 0.230 nan 8.270 nan 0.000 0.445 45 G N 0.436 109.196 108.800 -0.065 0.000 3.233 45 G HA2 -0.098 3.862 3.960 0.001 0.000 0.227 45 G HA3 -0.098 3.862 3.960 0.001 0.000 0.227 45 G C -0.410 174.444 174.900 -0.076 0.000 1.175 45 G CA -0.308 44.818 45.100 0.044 0.000 0.781 45 G HN 0.053 nan 8.290 nan 0.000 0.542 46 D N 1.059 121.396 120.400 -0.104 0.000 2.468 46 D HA 0.173 4.813 4.640 0.001 0.000 0.218 46 D C 1.565 177.744 176.300 -0.202 0.000 1.155 46 D CA -0.489 53.438 54.000 -0.122 0.000 0.924 46 D CB 0.464 41.234 40.800 -0.050 0.000 1.029 46 D HN 0.079 nan 8.370 nan 0.000 0.515 47 L N 1.612 122.615 121.223 -0.367 0.000 2.622 47 L HA 0.052 4.392 4.340 0.001 0.000 0.233 47 L C 0.763 177.419 176.870 -0.356 0.000 1.156 47 L CA 0.029 54.525 54.840 -0.575 0.000 0.866 47 L CB -0.376 40.954 42.059 -1.215 0.000 0.980 47 L HN 0.325 nan 8.230 nan 0.000 0.448 48 C N 1.983 121.196 119.300 -0.144 0.000 2.499 48 C HA 0.331 4.791 4.460 0.001 0.000 0.386 48 C C 0.856 175.833 174.990 -0.021 0.000 1.293 48 C CA -0.678 58.337 59.018 -0.006 0.000 1.884 48 C CB -0.458 27.282 27.740 0.001 0.000 2.509 48 C HN 0.631 nan 8.230 nan 0.000 0.566 49 N N 3.477 122.184 118.700 0.012 0.000 3.673 49 N HA -0.083 4.658 4.740 0.001 0.000 0.257 49 N C -2.534 172.988 175.510 0.021 0.000 1.802 49 N CA -0.415 52.641 53.050 0.010 0.000 2.036 49 N CB -0.184 38.298 38.487 -0.007 0.000 0.789 49 N HN 0.324 nan 8.380 nan 0.000 0.508 50 P HA -0.003 nan 4.420 nan 0.000 0.222 50 P C 0.762 178.119 177.300 0.095 0.000 1.147 50 P CA 0.856 63.996 63.100 0.067 0.000 0.790 50 P CB 0.121 31.864 31.700 0.071 0.000 0.780 51 N N -0.458 118.300 118.700 0.096 0.000 2.515 51 N HA 0.014 4.755 4.740 0.001 0.000 0.191 51 N C 1.131 176.765 175.510 0.207 0.000 1.182 51 N CA 0.489 53.632 53.050 0.155 0.000 0.879 51 N CB -0.318 38.233 38.487 0.108 0.000 0.984 51 N HN 0.153 nan 8.380 nan 0.000 0.453 52 G N -0.426 108.432 108.800 0.096 0.000 2.528 52 G HA2 0.327 4.287 3.960 0.001 0.000 0.289 52 G HA3 0.327 4.287 3.960 0.001 0.000 0.289 52 G C 1.228 176.004 174.900 -0.207 0.000 1.192 52 G CA -0.552 44.566 45.100 0.029 0.000 0.921 52 G HN -0.022 nan 8.290 nan 0.000 0.512 53 V N 1.102 120.818 119.914 -0.330 0.000 2.453 53 V HA -0.020 4.100 4.120 0.001 0.000 0.247 53 V C 2.958 178.941 176.094 -0.186 0.000 1.048 53 V CA 1.983 63.958 62.300 -0.542 0.000 1.049 53 V CB -1.398 30.237 31.823 -0.315 0.000 0.672 53 V HN 0.782 nan 8.190 nan 0.000 0.457 54 G N 1.207 109.919 108.800 -0.146 0.000 2.511 54 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 54 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 54 G C -0.088 174.761 174.900 -0.084 0.000 1.218 54 G CA 1.395 46.429 45.100 -0.109 0.000 0.788 54 G HN 0.517 nan 8.290 nan 0.000 0.560 55 P HA -0.183 nan 4.420 nan 0.000 0.214 55 P C 1.382 178.688 177.300 0.010 0.000 1.163 55 P CA 1.407 64.489 63.100 -0.030 0.000 0.889 55 P CB -0.150 31.549 31.700 -0.003 0.000 0.790 56 W N 1.066 122.251 121.300 -0.192 0.000 2.335 56 W HA -0.162 4.499 4.660 0.000 0.000 0.311 56 W C 2.108 178.520 176.519 -0.179 0.000 1.213 56 W CA 1.755 58.981 57.345 -0.198 0.000 1.274 56 W CB -0.461 28.777 29.460 -0.370 0.000 1.148 56 W HN -0.188 nan 8.180 nan 0.000 0.498 57 K N -0.109 120.335 120.400 0.073 0.000 2.026 57 K HA -0.179 4.142 4.320 0.001 0.000 0.208 57 K C 2.010 178.516 176.600 -0.157 0.000 1.048 57 K CA 1.899 58.165 56.287 -0.036 0.000 0.929 57 K CB -0.795 31.847 32.500 0.236 0.000 0.713 57 K HN 0.251 nan 8.250 nan 0.000 0.439 58 L N 0.491 121.699 121.223 -0.025 0.000 2.131 58 L HA -0.157 4.183 4.340 0.001 0.000 0.210 58 L C 2.672 179.465 176.870 -0.129 0.000 1.092 58 L CA 1.009 55.851 54.840 0.003 0.000 0.759 58 L CB -0.335 41.774 42.059 0.083 0.000 0.903 58 L HN 0.183 nan 8.230 nan 0.000 0.435 59 R N -0.609 119.759 120.500 -0.220 0.000 2.075 59 R HA -0.152 4.189 4.340 0.001 0.000 0.232 59 R C 2.480 178.512 176.300 -0.447 0.000 1.126 59 R CA 1.752 57.691 56.100 -0.268 0.000 0.963 59 R CB -0.332 29.815 30.300 -0.255 0.000 0.858 59 R HN 0.390 nan 8.270 nan 0.000 0.435 60 C N 0.497 119.330 119.300 -0.778 0.000 2.432 60 C HA -0.085 4.376 4.460 0.001 0.000 0.277 60 C C 2.594 176.983 174.990 -1.002 0.000 1.249 60 C CA 0.583 58.889 59.018 -1.187 0.000 1.725 60 C CB -0.928 25.569 27.740 -2.071 0.000 2.028 60 C HN 0.485 nan 8.230 nan 0.000 0.477 61 L N 1.052 121.863 121.223 -0.686 0.000 1.989 61 L HA -0.184 4.157 4.340 0.001 0.000 0.211 61 L C 2.930 179.748 176.870 -0.086 0.000 1.071 61 L CA 1.819 56.492 54.840 -0.279 0.000 0.749 61 L CB -0.935 41.110 42.059 -0.024 0.000 0.890 61 L HN 0.348 nan 8.230 nan 0.000 0.431 62 A N -0.387 122.395 122.820 -0.063 0.000 1.892 62 A HA -0.294 4.027 4.320 0.001 0.000 0.218 62 A C 2.199 179.756 177.584 -0.044 0.000 1.188 62 A CA 1.969 54.014 52.037 0.013 0.000 0.631 62 A CB -0.667 18.327 19.000 -0.011 0.000 0.822 62 A HN 0.535 nan 8.150 nan 0.000 0.447 63 Q N -1.019 118.692 119.800 -0.147 0.000 2.124 63 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 63 Q C 2.169 178.046 176.000 -0.205 0.000 0.977 63 Q CA 1.844 57.561 55.803 -0.143 0.000 0.850 63 Q CB -0.427 28.219 28.738 -0.154 0.000 0.901 63 Q HN 0.721 nan 8.270 nan 0.000 0.429 64 T N 0.557 114.905 114.554 -0.343 0.000 2.701 64 T HA -0.093 4.258 4.350 0.001 0.000 0.263 64 T C 1.460 175.743 174.700 -0.695 0.000 1.040 64 T CA 1.078 62.790 62.100 -0.645 0.000 1.147 64 T CB -0.380 68.004 68.868 -0.806 0.000 0.865 64 T HN 0.199 nan 8.240 nan 0.000 0.426 65 F N 1.677 121.374 119.950 -0.422 0.000 2.216 65 F HA 0.017 4.545 4.527 0.001 0.000 0.300 65 F C 2.710 178.290 175.800 -0.366 0.000 1.085 65 F CA 0.628 58.333 58.000 -0.491 0.000 1.326 65 F CB -0.465 38.272 39.000 -0.439 0.000 1.027 65 F HN 0.123 nan 8.300 nan 0.000 0.497 66 A N -0.032 122.783 122.820 -0.008 0.000 2.076 66 A HA -0.224 4.097 4.320 0.001 0.000 0.220 66 A C 2.188 179.770 177.584 -0.004 0.000 1.160 66 A CA 2.002 54.059 52.037 0.034 0.000 0.653 66 A CB -1.396 17.617 19.000 0.023 0.000 0.801 66 A HN 0.434 nan 8.150 nan 0.000 0.455 67 T N -3.552 110.952 114.554 -0.083 0.000 3.072 67 T HA 0.268 4.619 4.350 0.001 0.000 0.266 67 T C 1.497 176.189 174.700 -0.013 0.000 1.127 67 T CA 1.166 63.244 62.100 -0.037 0.000 1.107 67 T CB -0.692 68.150 68.868 -0.044 0.000 0.910 67 T HN 1.710 nan 8.240 nan 0.000 0.513 68 G N 1.188 109.960 108.800 -0.046 0.000 2.258 68 G HA2 -0.293 3.667 3.960 0.001 0.000 0.274 68 G HA3 -0.293 3.667 3.960 0.001 0.000 0.274 68 G C 0.451 175.353 174.900 0.004 0.000 1.021 68 G CA 0.657 45.760 45.100 0.004 0.000 0.798 68 G HN 0.633 nan 8.290 nan 0.000 0.507 69 E N -1.452 118.721 120.200 -0.044 0.000 2.389 69 E HA 0.191 4.541 4.350 0.001 0.000 0.199 69 E C 0.837 177.373 176.600 -0.106 0.000 0.978 69 E CA 0.171 56.589 56.400 0.030 0.000 0.912 69 E CB 0.668 30.482 29.700 0.191 0.000 0.907 69 E HN 0.324 nan 8.360 nan 0.000 0.494 70 V N 2.682 122.432 119.914 -0.274 0.000 2.258 70 V HA 0.167 4.288 4.120 0.001 0.000 0.258 70 V C -0.243 175.960 176.094 0.182 0.000 1.121 70 V CA -0.268 61.885 62.300 -0.245 0.000 0.942 70 V CB 0.050 31.591 31.823 -0.470 0.000 1.170 70 V HN 0.128 nan 8.190 nan 0.000 0.487 71 S N 2.346 118.177 115.700 0.218 0.000 2.618 71 S HA 1.030 5.500 4.470 0.001 0.000 0.277 71 S C -0.176 174.337 174.600 -0.145 0.000 1.138 71 S CA -0.138 58.026 58.200 -0.060 0.000 0.844 71 S CB 2.722 65.890 63.200 -0.052 0.000 1.127 71 S HN 1.100 nan 8.310 nan 0.000 0.474 72 G N 0.455 108.870 108.800 -0.640 0.000 2.455 72 G HA2 0.341 4.302 3.960 0.001 0.000 0.223 72 G HA3 0.341 4.302 3.960 0.001 0.000 0.223 72 G C -0.350 174.356 174.900 -0.324 0.000 1.226 72 G CA -0.172 44.764 45.100 -0.273 0.000 0.948 72 G HN 0.752 nan 8.290 nan 0.000 0.478 73 R N -1.006 119.503 120.500 0.016 0.000 2.167 73 R HA 0.323 4.664 4.340 0.001 0.000 0.195 73 R C 0.823 177.276 176.300 0.255 0.000 1.027 73 R CA 1.224 57.368 56.100 0.073 0.000 1.114 73 R CB 0.323 30.658 30.300 0.058 0.000 1.075 73 R HN 0.644 nan 8.270 nan 0.000 0.538 74 T N 0.227 114.979 114.554 0.330 0.000 2.895 74 T HA 0.563 4.913 4.350 0.001 0.000 0.283 74 T C -0.979 173.874 174.700 0.255 0.000 1.014 74 T CA -0.623 61.637 62.100 0.267 0.000 1.037 74 T CB 1.348 70.299 68.868 0.139 0.000 1.006 74 T HN 0.113 nan 8.240 nan 0.000 0.468 75 L N 4.355 125.608 121.223 0.049 0.000 2.434 75 L HA 0.753 5.093 4.340 0.001 0.000 0.260 75 L C -1.724 175.083 176.870 -0.106 0.000 0.983 75 L CA -0.996 53.721 54.840 -0.205 0.000 0.820 75 L CB 1.881 43.602 42.059 -0.563 0.000 1.361 75 L HN 0.730 nan 8.230 nan 0.000 0.410 76 I N 2.495 122.999 120.570 -0.111 0.000 2.533 76 I HA 0.324 4.494 4.170 0.001 0.000 0.290 76 I C -1.434 174.633 176.117 -0.083 0.000 1.056 76 I CA -0.522 60.736 61.300 -0.071 0.000 1.057 76 I CB 2.063 40.039 38.000 -0.040 0.000 1.240 76 I HN 0.491 nan 8.210 nan 0.000 0.423 77 D N 7.117 127.469 120.400 -0.080 0.000 2.373 77 D HA 0.358 4.998 4.640 0.001 0.000 0.227 77 D C -0.587 175.668 176.300 -0.076 0.000 1.091 77 D CA -0.326 53.619 54.000 -0.090 0.000 0.840 77 D CB 0.919 41.651 40.800 -0.113 0.000 1.060 77 D HN 0.129 nan 8.370 nan 0.000 0.502 78 I N 3.125 123.653 120.570 -0.071 0.000 2.371 78 I HA 0.310 4.481 4.170 0.001 0.000 0.290 78 I C 1.531 177.604 176.117 -0.072 0.000 1.028 78 I CA -0.422 60.839 61.300 -0.065 0.000 1.345 78 I CB 0.465 38.429 38.000 -0.061 0.000 1.407 78 I HN 0.771 nan 8.210 nan 0.000 0.501 79 G N 4.672 113.426 108.800 -0.077 0.000 2.338 79 G HA2 -0.281 3.680 3.960 0.001 0.000 0.296 79 G HA3 -0.281 3.680 3.960 0.001 0.000 0.296 79 G C 0.993 175.843 174.900 -0.084 0.000 1.040 79 G CA 0.564 45.610 45.100 -0.090 0.000 1.004 79 G HN 0.652 nan 8.290 nan 0.000 0.509 80 S N -0.339 115.306 115.700 -0.091 0.000 2.392 80 S HA 0.154 4.625 4.470 0.001 0.000 0.232 80 S C 2.493 177.034 174.600 -0.099 0.000 1.041 80 S CA 1.660 59.793 58.200 -0.112 0.000 1.026 80 S CB -0.478 62.655 63.200 -0.112 0.000 0.845 80 S HN 2.473 nan 8.310 nan 0.000 0.465 81 G N 1.680 110.423 108.800 -0.095 0.000 2.552 81 G HA2 -0.251 3.709 3.960 0.001 0.000 0.265 81 G HA3 -0.251 3.709 3.960 0.001 0.000 0.265 81 G C -2.467 172.416 174.900 -0.029 0.000 1.234 81 G CA 0.062 45.104 45.100 -0.097 0.000 0.944 81 G HN 0.346 nan 8.290 nan 0.000 0.568 82 P HA 0.225 nan 4.420 nan 0.000 0.259 82 P C 0.405 177.752 177.300 0.080 0.000 1.530 82 P CA 1.102 64.250 63.100 0.081 0.000 1.022 82 P CB 0.136 31.918 31.700 0.135 0.000 1.514 83 T N -2.729 111.793 114.554 -0.053 0.000 2.918 83 T HA 0.452 4.802 4.350 0.001 0.000 0.286 83 T C 0.936 175.207 174.700 -0.714 0.000 1.026 83 T CA -0.561 61.367 62.100 -0.286 0.000 1.031 83 T CB 1.965 70.656 68.868 -0.294 0.000 1.046 83 T HN -0.140 nan 8.240 nan 0.000 0.479 84 V N -0.858 118.184 119.914 -1.454 0.000 3.548 84 V HA 0.187 4.308 4.120 0.001 0.000 0.279 84 V C 1.912 177.377 176.094 -1.049 0.000 1.446 84 V CA 0.326 61.903 62.300 -1.205 0.000 1.023 84 V CB -1.694 29.253 31.823 -1.460 0.000 0.820 84 V HN 0.938 nan 8.190 nan 0.000 0.438 85 Y N 3.063 122.657 120.300 -1.175 0.000 2.298 85 Y HA -0.224 4.326 4.550 0.001 0.000 0.287 85 Y C 2.084 177.840 175.900 -0.240 0.000 1.164 85 Y CA 2.068 59.839 58.100 -0.548 0.000 1.229 85 Y CB -1.100 37.150 38.460 -0.350 0.000 0.977 85 Y HN 0.403 nan 8.280 nan 0.000 0.538 86 Q N 0.872 120.006 119.800 -1.110 0.000 2.364 86 Q HA 0.049 4.389 4.340 0.001 0.000 0.207 86 Q C 1.611 177.447 176.000 -0.272 0.000 0.970 86 Q CA 1.541 56.965 55.803 -0.632 0.000 0.888 86 Q CB -0.311 28.034 28.738 -0.654 0.000 0.951 86 Q HN 0.625 nan 8.270 nan 0.000 0.469 87 L N -0.984 120.063 121.223 -0.293 0.000 2.616 87 L HA 0.093 4.434 4.340 0.001 0.000 0.229 87 L C 1.088 177.876 176.870 -0.136 0.000 1.110 87 L CA -0.291 54.439 54.840 -0.184 0.000 0.884 87 L CB -0.003 41.945 42.059 -0.184 0.000 1.115 87 L HN 0.174 nan 8.230 nan 0.000 0.481 88 L N 0.194 121.351 121.223 -0.110 0.000 1.978 88 L HA -0.279 4.061 4.340 0.001 0.000 0.218 88 L C 2.567 179.418 176.870 -0.033 0.000 1.075 88 L CA 1.942 56.767 54.840 -0.026 0.000 0.767 88 L CB -1.042 41.044 42.059 0.046 0.000 0.890 88 L HN 0.158 nan 8.230 nan 0.000 0.434 89 S N -1.320 114.358 115.700 -0.038 0.000 2.436 89 S HA 0.017 4.488 4.470 0.001 0.000 0.228 89 S C 2.020 176.385 174.600 -0.391 0.000 1.014 89 S CA 0.686 58.841 58.200 -0.075 0.000 0.950 89 S CB -0.144 63.099 63.200 0.071 0.000 0.784 89 S HN 0.511 nan 8.310 nan 0.000 0.504 90 A N 1.382 123.877 122.820 -0.542 0.000 1.877 90 A HA -0.174 4.146 4.320 0.001 0.000 0.216 90 A C 2.518 179.876 177.584 -0.376 0.000 1.186 90 A CA 1.657 53.118 52.037 -0.961 0.000 0.620 90 A CB -1.565 17.184 19.000 -0.417 0.000 0.822 90 A HN 0.805 nan 8.150 nan 0.000 0.443 91 C N -0.849 118.349 119.300 -0.169 0.000 2.398 91 C HA -0.116 4.345 4.460 0.001 0.000 0.279 91 C C 2.630 177.591 174.990 -0.049 0.000 1.250 91 C CA 1.090 60.080 59.018 -0.048 0.000 1.786 91 C CB -1.904 25.824 27.740 -0.021 0.000 2.018 91 C HN 0.451 nan 8.230 nan 0.000 0.494 92 S N -0.090 115.539 115.700 -0.119 0.000 2.465 92 S HA -0.130 4.341 4.470 0.001 0.000 0.241 92 S C 1.420 175.778 174.600 -0.404 0.000 1.000 92 S CA 1.329 59.383 58.200 -0.244 0.000 0.964 92 S CB -0.604 62.407 63.200 -0.315 0.000 0.763 92 S HN 0.834 nan 8.310 nan 0.000 0.512 93 H N -1.646 117.357 119.070 -0.111 0.000 2.755 93 H HA 0.313 4.870 4.556 0.001 0.000 0.273 93 H C -0.873 174.200 175.328 -0.424 0.000 1.055 93 H CA 0.069 56.011 56.048 -0.178 0.000 1.191 93 H CB 0.485 30.189 29.762 -0.097 0.000 1.536 93 H HN 0.296 nan 8.280 nan 0.000 0.529 94 F N 1.591 121.547 119.950 0.011 0.000 2.579 94 F HA 0.149 4.676 4.527 0.001 0.000 0.325 94 F C 1.177 176.972 175.800 -0.008 0.000 1.162 94 F CA -0.962 57.049 58.000 0.019 0.000 0.946 94 F CB 1.625 40.643 39.000 0.030 0.000 1.211 94 F HN 0.020 nan 8.300 nan 0.000 0.447 95 E N -0.124 120.127 120.200 0.086 0.000 2.208 95 E HA -0.115 4.236 4.350 0.001 0.000 0.193 95 E C -0.317 176.329 176.600 0.076 0.000 0.988 95 E CA 0.812 57.244 56.400 0.054 0.000 0.828 95 E CB 0.220 29.928 29.700 0.014 0.000 0.763 95 E HN 0.544 nan 8.360 nan 0.000 0.478 96 D N 0.665 121.136 120.400 0.118 0.000 2.460 96 D HA 0.304 4.945 4.640 0.001 0.000 0.232 96 D C -1.175 175.185 176.300 0.099 0.000 1.079 96 D CA -0.408 53.648 54.000 0.093 0.000 0.864 96 D CB 0.741 41.590 40.800 0.082 0.000 1.048 96 D HN 0.056 nan 8.370 nan 0.000 0.523 97 I N 3.130 123.736 120.570 0.061 0.000 2.378 97 I HA 0.292 4.462 4.170 0.001 0.000 0.291 97 I C -0.211 175.910 176.117 0.007 0.000 0.992 97 I CA -0.586 60.729 61.300 0.025 0.000 1.154 97 I CB 2.061 40.070 38.000 0.016 0.000 1.315 97 I HN 0.266 nan 8.210 nan 0.000 0.448 98 T N 7.076 121.623 114.554 -0.012 0.000 2.809 98 T HA 0.500 4.850 4.350 0.001 0.000 0.296 98 T C 0.006 174.688 174.700 -0.030 0.000 1.015 98 T CA -0.595 61.497 62.100 -0.013 0.000 0.954 98 T CB 0.766 69.629 68.868 -0.009 0.000 0.950 98 T HN 0.360 nan 8.240 nan 0.000 0.450 99 M N 3.125 122.709 119.600 -0.026 0.000 2.342 99 M HA 0.540 5.020 4.480 0.001 0.000 0.332 99 M C 0.632 176.912 176.300 -0.034 0.000 1.166 99 M CA -0.585 54.690 55.300 -0.041 0.000 1.086 99 M CB 1.399 33.977 32.600 -0.037 0.000 1.541 99 M HN 0.738 nan 8.290 nan 0.000 0.462 100 T N -1.579 112.947 114.554 -0.046 0.000 2.812 100 T HA 0.758 5.109 4.350 0.001 0.000 0.294 100 T C -1.659 173.013 174.700 -0.047 0.000 1.159 100 T CA -0.810 61.267 62.100 -0.038 0.000 1.008 100 T CB 2.663 71.510 68.868 -0.035 0.000 1.289 100 T HN 0.758 nan 8.240 nan 0.000 0.514 101 D N -1.222 119.156 120.400 -0.037 0.000 2.555 101 D HA 0.179 4.819 4.640 0.001 0.000 0.209 101 D C -0.138 176.156 176.300 -0.010 0.000 1.043 101 D CA -0.581 53.394 54.000 -0.043 0.000 0.836 101 D CB 0.638 41.397 40.800 -0.069 0.000 3.236 101 D HN 0.421 nan 8.370 nan 0.000 0.467 102 F N 3.465 123.311 119.950 -0.174 0.000 2.065 102 F HA 0.095 4.622 4.527 0.001 0.000 0.298 102 F C 0.388 176.116 175.800 -0.120 0.000 1.112 102 F CA 1.361 59.267 58.000 -0.156 0.000 1.212 102 F CB -0.013 38.850 39.000 -0.227 0.000 0.975 102 F HN 0.407 nan 8.300 nan 0.000 0.476 103 L N 1.201 122.331 121.223 -0.156 0.000 2.380 103 L HA 0.052 4.393 4.340 0.001 0.000 0.273 103 L C 1.621 178.415 176.870 -0.126 0.000 1.138 103 L CA 0.152 54.874 54.840 -0.196 0.000 0.832 103 L CB 0.972 42.986 42.059 -0.076 0.000 1.124 103 L HN 0.217 nan 8.230 nan 0.000 0.454 104 E N 2.252 122.379 120.200 -0.122 0.000 2.072 104 E HA -0.160 4.190 4.350 0.001 0.000 0.190 104 E C 1.791 178.390 176.600 -0.002 0.000 0.982 104 E CA 1.349 57.711 56.400 -0.062 0.000 0.803 104 E CB 0.207 29.870 29.700 -0.062 0.000 0.755 104 E HN 0.640 nan 8.360 nan 0.000 0.453 105 V N 0.363 120.294 119.914 0.029 0.000 2.453 105 V HA -0.281 3.840 4.120 0.001 0.000 0.252 105 V C 1.818 177.972 176.094 0.100 0.000 1.068 105 V CA 2.073 64.421 62.300 0.081 0.000 1.070 105 V CB -0.793 31.109 31.823 0.132 0.000 0.664 105 V HN 0.221 nan 8.190 nan 0.000 0.461 106 N N 0.710 119.460 118.700 0.083 0.000 2.220 106 N HA -0.004 4.737 4.740 0.001 0.000 0.182 106 N C 2.033 177.577 175.510 0.056 0.000 1.023 106 N CA 1.546 54.645 53.050 0.082 0.000 0.856 106 N CB -0.389 38.116 38.487 0.031 0.000 0.997 106 N HN 0.507 nan 8.380 nan 0.000 0.429 107 R N 1.002 121.516 120.500 0.023 0.000 2.117 107 R HA -0.181 4.159 4.340 0.001 0.000 0.243 107 R C 2.476 178.806 176.300 0.049 0.000 1.143 107 R CA 1.955 58.069 56.100 0.023 0.000 0.968 107 R CB -0.503 29.795 30.300 -0.002 0.000 0.863 107 R HN 0.419 nan 8.270 nan 0.000 0.444 108 Q N 1.011 120.844 119.800 0.054 0.000 2.083 108 Q HA -0.149 4.191 4.340 0.001 0.000 0.198 108 Q C 1.863 177.924 176.000 0.102 0.000 0.969 108 Q CA 1.588 57.432 55.803 0.068 0.000 0.838 108 Q CB -0.414 28.360 28.738 0.060 0.000 0.900 108 Q HN 0.219 nan 8.270 nan 0.000 0.436 109 E N 0.521 120.790 120.200 0.115 0.000 2.110 109 E HA -0.080 4.270 4.350 0.001 0.000 0.193 109 E C 1.897 178.615 176.600 0.197 0.000 0.988 109 E CA 1.088 57.580 56.400 0.153 0.000 0.804 109 E CB -0.358 29.432 29.700 0.150 0.000 0.745 109 E HN 0.679 nan 8.360 nan 0.000 0.458 110 L N -0.724 120.597 121.223 0.164 0.000 2.017 110 L HA -0.105 4.236 4.340 0.001 0.000 0.208 110 L C 2.455 179.471 176.870 0.243 0.000 1.073 110 L CA 1.317 56.276 54.840 0.199 0.000 0.745 110 L CB -0.975 41.153 42.059 0.115 0.000 0.894 110 L HN 0.284 nan 8.230 nan 0.000 0.432 111 G N -0.028 108.868 108.800 0.161 0.000 2.505 111 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 111 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 111 G C 1.697 176.686 174.900 0.148 0.000 1.145 111 G CA 0.771 45.950 45.100 0.132 0.000 0.761 111 G HN 0.319 nan 8.290 nan 0.000 0.571 112 R N -1.417 119.189 120.500 0.176 0.000 2.127 112 R HA -0.133 4.207 4.340 0.001 0.000 0.238 112 R C 2.256 178.693 176.300 0.228 0.000 1.134 112 R CA 1.455 57.661 56.100 0.176 0.000 0.975 112 R CB -0.327 30.088 30.300 0.192 0.000 0.865 112 R HN 0.593 nan 8.270 nan 0.000 0.447 113 W N 0.624 122.011 121.300 0.145 0.000 2.481 113 W HA -0.004 4.656 4.660 0.001 0.000 0.293 113 W C 1.573 178.166 176.519 0.122 0.000 1.201 113 W CA 0.563 58.013 57.345 0.176 0.000 1.328 113 W CB -0.002 29.620 29.460 0.271 0.000 1.112 113 W HN -0.116 nan 8.180 nan 0.000 0.546 114 L N 0.464 121.786 121.223 0.166 0.000 1.989 114 L HA -0.210 4.131 4.340 0.001 0.000 0.211 114 L C 1.920 178.704 176.870 -0.142 0.000 1.071 114 L CA 1.837 56.655 54.840 -0.038 0.000 0.749 114 L CB -1.778 40.335 42.059 0.091 0.000 0.890 114 L HN 0.058 nan 8.230 nan 0.000 0.431 115 Q N -0.219 119.550 119.800 -0.051 0.000 2.365 115 Q HA 0.019 4.360 4.340 0.001 0.000 0.203 115 Q C -0.095 175.863 176.000 -0.070 0.000 0.929 115 Q CA -0.094 55.677 55.803 -0.054 0.000 0.948 115 Q CB -0.106 28.627 28.738 -0.007 0.000 1.043 115 Q HN 0.352 nan 8.270 nan 0.000 0.505 116 E N -0.083 120.045 120.200 -0.119 0.000 2.297 116 E HA -0.258 4.092 4.350 0.001 0.000 0.228 116 E C -0.565 176.024 176.600 -0.017 0.000 1.213 116 E CA 0.320 56.659 56.400 -0.101 0.000 0.712 116 E CB -1.159 28.465 29.700 -0.126 0.000 1.202 116 E HN 0.475 nan 8.360 nan 0.000 0.376 117 E N 0.278 120.492 120.200 0.023 0.000 2.376 117 E HA 0.200 4.551 4.350 0.001 0.000 0.254 117 E C -2.237 174.398 176.600 0.058 0.000 1.213 117 E CA -1.663 54.762 56.400 0.042 0.000 0.945 117 E CB 0.525 30.260 29.700 0.058 0.000 1.057 117 E HN -0.044 nan 8.360 nan 0.000 0.479 118 P HA 0.118 nan 4.420 nan 0.000 0.276 118 P C -0.197 177.147 177.300 0.073 0.000 1.230 118 P CA 0.472 63.605 63.100 0.054 0.000 0.776 118 P CB 0.770 32.495 31.700 0.042 0.000 0.888 119 G N 1.747 110.592 108.800 0.075 0.000 2.153 119 G HA2 -0.143 3.818 3.960 0.001 0.000 0.252 119 G HA3 -0.143 3.818 3.960 0.001 0.000 0.252 119 G C 0.491 175.471 174.900 0.134 0.000 0.994 119 G CA -0.018 45.135 45.100 0.088 0.000 0.698 119 G HN 0.835 nan 8.290 nan 0.000 0.521 120 A N -0.622 122.298 122.820 0.166 0.000 2.386 120 A HA 0.637 4.958 4.320 0.001 0.000 0.246 120 A C 0.277 178.029 177.584 0.280 0.000 1.089 120 A CA -0.058 52.142 52.037 0.273 0.000 0.790 120 A CB 0.363 19.564 19.000 0.336 0.000 1.042 120 A HN 1.275 nan 8.150 nan 0.000 0.497 121 F N 0.985 121.041 119.950 0.177 0.000 2.459 121 F HA 0.295 4.822 4.527 0.001 0.000 0.346 121 F C 0.624 176.367 175.800 -0.094 0.000 1.128 121 F CA -0.337 57.621 58.000 -0.070 0.000 1.268 121 F CB 0.538 39.369 39.000 -0.282 0.000 1.161 121 F HN 0.604 nan 8.300 nan 0.000 0.583 122 N N 4.991 123.005 118.700 -1.143 0.000 2.437 122 N HA 0.074 4.814 4.740 0.001 0.000 0.243 122 N C -0.705 174.318 175.510 -0.812 0.000 1.041 122 N CA -0.303 52.342 53.050 -0.675 0.000 0.940 122 N CB 0.035 38.222 38.487 -0.499 0.000 1.133 122 N HN 0.637 nan 8.380 nan 0.000 0.506 123 W N 2.443 123.679 121.300 -0.107 0.000 3.330 123 W HA 0.242 4.903 4.660 0.000 0.000 0.348 123 W C 1.781 178.334 176.519 0.057 0.000 1.205 123 W CA -0.443 56.899 57.345 -0.005 0.000 1.841 123 W CB 0.128 29.503 29.460 -0.143 0.000 1.084 123 W HN 0.454 nan 8.180 nan 0.000 0.665 124 S N 1.092 116.814 115.700 0.037 0.000 2.389 124 S HA -0.346 4.124 4.470 0.001 0.000 0.229 124 S C 1.958 176.420 174.600 -0.230 0.000 1.048 124 S CA 1.896 59.888 58.200 -0.348 0.000 1.117 124 S CB -0.609 62.235 63.200 -0.594 0.000 1.020 124 S HN 0.297 nan 8.310 nan 0.000 0.430 125 M N -0.544 118.988 119.600 -0.113 0.000 2.106 125 M HA -0.200 4.280 4.480 0.001 0.000 0.259 125 M C 2.035 178.345 176.300 0.016 0.000 1.068 125 M CA 1.787 57.045 55.300 -0.069 0.000 1.100 125 M CB -0.595 31.925 32.600 -0.133 0.000 1.351 125 M HN 0.366 nan 8.290 nan 0.000 0.404 126 Y N -0.208 120.169 120.300 0.129 0.000 2.163 126 Y HA -0.163 4.387 4.550 0.001 0.000 0.288 126 Y C 2.810 178.829 175.900 0.199 0.000 1.136 126 Y CA 1.671 59.894 58.100 0.206 0.000 1.147 126 Y CB -0.841 37.846 38.460 0.378 0.000 0.987 126 Y HN 0.216 nan 8.280 nan 0.000 0.509 127 S N -0.037 115.875 115.700 0.354 0.000 2.359 127 S HA -0.293 4.177 4.470 0.001 0.000 0.224 127 S C 1.901 176.655 174.600 0.255 0.000 1.035 127 S CA 1.711 60.098 58.200 0.311 0.000 1.018 127 S CB -0.478 62.972 63.200 0.416 0.000 0.876 127 S HN 0.523 nan 8.310 nan 0.000 0.448 128 Q N 0.072 119.963 119.800 0.151 0.000 2.030 128 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 128 Q C 2.060 178.106 176.000 0.077 0.000 0.986 128 Q CA 1.730 57.595 55.803 0.104 0.000 0.843 128 Q CB -0.314 28.399 28.738 -0.043 0.000 0.904 128 Q HN 0.605 nan 8.270 nan 0.000 0.420 129 H N -0.155 118.916 119.070 0.002 0.000 2.456 129 H HA -0.022 4.535 4.556 0.001 0.000 0.296 129 H C 1.820 177.166 175.328 0.029 0.000 1.079 129 H CA 1.192 57.235 56.048 -0.010 0.000 1.322 129 H CB -0.155 29.562 29.762 -0.075 0.000 1.388 129 H HN 0.354 nan 8.280 nan 0.000 0.538 130 A N -0.350 122.572 122.820 0.170 0.000 1.898 130 A HA -0.165 4.155 4.320 0.001 0.000 0.216 130 A C 2.496 180.135 177.584 0.091 0.000 1.181 130 A CA 1.431 53.546 52.037 0.131 0.000 0.620 130 A CB -0.993 18.098 19.000 0.152 0.000 0.819 130 A HN 0.536 nan 8.150 nan 0.000 0.442 131 C N -0.850 118.511 119.300 0.102 0.000 2.440 131 C HA 0.002 4.462 4.460 0.001 0.000 0.278 131 C C 2.639 177.648 174.990 0.031 0.000 1.295 131 C CA 0.844 59.910 59.018 0.080 0.000 1.738 131 C CB -1.463 26.353 27.740 0.128 0.000 1.987 131 C HN 0.623 nan 8.230 nan 0.000 0.492 132 L N 0.495 121.710 121.223 -0.014 0.000 1.976 132 L HA -0.168 4.173 4.340 0.001 0.000 0.209 132 L C 2.439 179.293 176.870 -0.027 0.000 1.071 132 L CA 1.764 56.568 54.840 -0.059 0.000 0.746 132 L CB -0.587 41.364 42.059 -0.180 0.000 0.890 132 L HN 0.320 nan 8.230 nan 0.000 0.432 133 I N -0.342 120.220 120.570 -0.013 0.000 2.194 133 I HA -0.325 3.846 4.170 0.001 0.000 0.246 133 I C 2.415 178.537 176.117 0.009 0.000 1.093 133 I CA 1.495 62.796 61.300 0.001 0.000 1.355 133 I CB -0.424 37.583 38.000 0.012 0.000 1.046 133 I HN 0.325 nan 8.210 nan 0.000 0.413 134 E N 0.619 120.832 120.200 0.022 0.000 2.153 134 E HA -0.118 4.233 4.350 0.001 0.000 0.194 134 E C 1.549 178.161 176.600 0.020 0.000 0.988 134 E CA 0.737 57.155 56.400 0.029 0.000 0.811 134 E CB -0.187 29.536 29.700 0.039 0.000 0.746 134 E HN 0.635 nan 8.360 nan 0.000 0.466 135 G N 0.442 109.249 108.800 0.013 0.000 2.249 135 G HA2 -0.380 3.580 3.960 0.001 0.000 0.273 135 G HA3 -0.380 3.580 3.960 0.001 0.000 0.273 135 G C 0.782 175.688 174.900 0.009 0.000 1.036 135 G CA 0.883 45.988 45.100 0.008 0.000 0.824 135 G HN 0.438 nan 8.290 nan 0.000 0.504 136 K N -0.157 120.250 120.400 0.011 0.000 2.387 136 K HA 0.666 4.987 4.320 0.001 0.000 0.198 136 K C 2.459 179.061 176.600 0.004 0.000 1.022 136 K CA 1.252 57.542 56.287 0.005 0.000 1.128 136 K CB -0.370 32.130 32.500 0.001 0.000 0.853 136 K HN 2.198 nan 8.250 nan 0.000 0.523 137 G N 0.800 109.605 108.800 0.008 0.000 2.168 137 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 137 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 137 G C 0.060 174.966 174.900 0.010 0.000 0.997 137 G CA 0.514 45.618 45.100 0.008 0.000 0.708 137 G HN 0.837 nan 8.290 nan 0.000 0.520 138 E N 0.186 120.396 120.200 0.016 0.000 2.354 138 E HA 0.435 4.786 4.350 0.001 0.000 0.269 138 E C 1.290 177.913 176.600 0.038 0.000 1.036 138 E CA -0.366 56.044 56.400 0.016 0.000 0.876 138 E CB 0.340 30.052 29.700 0.019 0.000 1.009 138 E HN 0.639 nan 8.360 nan 0.000 0.416 139 C N 4.643 123.949 119.300 0.010 0.000 2.459 139 C HA 0.366 4.827 4.460 0.001 0.000 0.374 139 C C 1.789 176.806 174.990 0.044 0.000 1.241 139 C CA -0.805 58.215 59.018 0.003 0.000 2.352 139 C CB -0.260 27.412 27.740 -0.114 0.000 2.490 139 C HN 1.074 nan 8.230 nan 0.000 0.583 140 W N 1.186 122.517 121.300 0.051 0.000 2.374 140 W HA -0.081 4.580 4.660 0.001 0.000 0.288 140 W C 1.385 177.959 176.519 0.092 0.000 1.218 140 W CA 1.323 58.719 57.345 0.084 0.000 1.245 140 W CB -1.241 28.284 29.460 0.109 0.000 1.126 140 W HN 0.760 nan 8.180 nan 0.000 0.545 141 Q N 1.385 120.809 119.800 -0.627 0.000 2.096 141 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 141 Q C 1.687 177.577 176.000 -0.184 0.000 0.982 141 Q CA 2.564 58.024 55.803 -0.573 0.000 0.850 141 Q CB -0.679 27.625 28.738 -0.723 0.000 0.901 141 Q HN 0.181 nan 8.270 nan 0.000 0.422 142 D N -0.092 120.227 120.400 -0.134 0.000 2.144 142 D HA -0.127 4.514 4.640 0.001 0.000 0.200 142 D C 1.580 177.884 176.300 0.007 0.000 0.978 142 D CA 1.039 55.002 54.000 -0.061 0.000 0.833 142 D CB -0.080 40.686 40.800 -0.056 0.000 0.961 142 D HN 0.198 nan 8.370 nan 0.000 0.470 143 K N 0.792 121.232 120.400 0.067 0.000 2.025 143 K HA -0.103 4.218 4.320 0.001 0.000 0.207 143 K C 1.810 178.508 176.600 0.163 0.000 1.049 143 K CA 1.045 57.399 56.287 0.112 0.000 0.933 143 K CB 0.115 32.710 32.500 0.158 0.000 0.714 143 K HN 0.041 nan 8.250 nan 0.000 0.438 144 E N 0.150 120.498 120.200 0.247 0.000 2.160 144 E HA -0.222 4.128 4.350 0.001 0.000 0.195 144 E C 2.155 178.827 176.600 0.120 0.000 0.991 144 E CA 0.898 57.497 56.400 0.333 0.000 0.810 144 E CB -0.014 29.959 29.700 0.455 0.000 0.742 144 E HN 0.274 nan 8.360 nan 0.000 0.466 145 R N 1.045 121.567 120.500 0.037 0.000 2.092 145 R HA -0.160 4.180 4.340 0.001 0.000 0.231 145 R C 2.330 178.625 176.300 -0.009 0.000 1.119 145 R CA 1.480 57.562 56.100 -0.031 0.000 0.970 145 R CB -0.016 30.253 30.300 -0.052 0.000 0.864 145 R HN 0.122 nan 8.270 nan 0.000 0.440 146 Q N 0.222 120.033 119.800 0.018 0.000 2.172 146 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 146 Q C 2.022 178.045 176.000 0.037 0.000 0.964 146 Q CA 1.072 56.883 55.803 0.014 0.000 0.855 146 Q CB 0.034 28.775 28.738 0.004 0.000 0.918 146 Q HN 0.322 nan 8.270 nan 0.000 0.444 147 L N 0.732 122.009 121.223 0.090 0.000 2.023 147 L HA -0.101 4.240 4.340 0.001 0.000 0.205 147 L C 2.214 179.157 176.870 0.123 0.000 1.073 147 L CA 1.695 56.613 54.840 0.131 0.000 0.745 147 L CB -0.396 41.815 42.059 0.252 0.000 0.900 147 L HN 0.072 nan 8.230 nan 0.000 0.435 148 R N -0.397 120.153 120.500 0.083 0.000 2.139 148 R HA -0.180 4.160 4.340 0.001 0.000 0.243 148 R C 2.150 178.444 176.300 -0.011 0.000 1.145 148 R CA 1.301 57.387 56.100 -0.023 0.000 0.976 148 R CB -0.634 29.539 30.300 -0.212 0.000 0.866 148 R HN 0.588 nan 8.270 nan 0.000 0.449 149 A N 1.040 123.856 122.820 -0.007 0.000 1.854 149 A HA -0.119 4.202 4.320 0.001 0.000 0.214 149 A C 1.991 179.579 177.584 0.008 0.000 1.192 149 A CA 1.004 53.036 52.037 -0.008 0.000 0.611 149 A CB -0.240 18.752 19.000 -0.014 0.000 0.832 149 A HN 0.177 nan 8.150 nan 0.000 0.442 150 R N -0.619 119.893 120.500 0.019 0.000 2.316 150 R HA 0.099 4.439 4.340 0.001 0.000 0.202 150 R C -0.320 176.000 176.300 0.034 0.000 1.029 150 R CA 0.097 56.214 56.100 0.028 0.000 1.018 150 R CB -0.098 30.223 30.300 0.034 0.000 0.888 150 R HN 0.277 nan 8.270 nan 0.000 0.471 151 V N 2.541 122.477 119.914 0.036 0.000 2.356 151 V HA 0.020 4.141 4.120 0.001 0.000 0.258 151 V C 0.714 176.825 176.094 0.027 0.000 1.065 151 V CA 0.076 62.398 62.300 0.037 0.000 0.935 151 V CB 1.005 32.865 31.823 0.061 0.000 1.061 151 V HN 0.139 nan 8.190 nan 0.000 0.484 152 K N 4.367 124.781 120.400 0.022 0.000 2.044 152 K HA 0.078 4.398 4.320 0.001 0.000 0.204 152 K C 0.899 177.508 176.600 0.015 0.000 1.049 152 K CA 1.134 57.431 56.287 0.017 0.000 0.945 152 K CB 0.059 32.570 32.500 0.018 0.000 0.724 152 K HN 0.706 nan 8.250 nan 0.000 0.440 153 R N -0.219 120.289 120.500 0.014 0.000 2.764 153 R HA 0.421 4.761 4.340 0.001 0.000 0.270 153 R C -0.779 175.527 176.300 0.010 0.000 1.014 153 R CA -0.771 55.336 56.100 0.012 0.000 0.904 153 R CB 1.210 31.515 30.300 0.008 0.000 1.236 153 R HN -0.138 nan 8.270 nan 0.000 0.466 154 V N -0.222 119.698 119.914 0.010 0.000 2.266 154 V HA 0.470 4.591 4.120 0.001 0.000 0.271 154 V C -0.154 175.939 176.094 -0.003 0.000 1.032 154 V CA -0.836 61.468 62.300 0.005 0.000 0.806 154 V CB 0.546 32.380 31.823 0.018 0.000 1.052 154 V HN 0.555 nan 8.190 nan 0.000 0.449 155 L N 5.916 127.134 121.223 -0.009 0.000 2.357 155 L HA 0.614 4.955 4.340 0.001 0.000 0.273 155 L C -2.010 174.850 176.870 -0.017 0.000 1.080 155 L CA -1.924 52.909 54.840 -0.012 0.000 0.803 155 L CB 1.804 43.858 42.059 -0.009 0.000 1.174 155 L HN 0.334 nan 8.230 nan 0.000 0.443 156 P HA 0.283 nan 4.420 nan 0.000 0.275 156 P C -0.913 176.388 177.300 0.001 0.000 1.227 156 P CA -0.057 63.027 63.100 -0.027 0.000 0.781 156 P CB 2.091 33.762 31.700 -0.049 0.000 0.906 157 I N 1.213 121.802 120.570 0.032 0.000 2.913 157 I HA 0.397 4.567 4.170 0.001 0.000 0.302 157 I C -1.722 174.463 176.117 0.113 0.000 1.246 157 I CA -0.730 60.596 61.300 0.044 0.000 1.010 157 I CB 2.804 40.804 38.000 -0.000 0.000 1.259 157 I HN 0.190 nan 8.210 nan 0.000 0.434 158 D N 5.556 125.994 120.400 0.063 0.000 2.476 158 D HA 0.197 4.837 4.640 0.001 0.000 0.251 158 D C 0.666 176.924 176.300 -0.071 0.000 1.291 158 D CA -0.359 53.645 54.000 0.008 0.000 0.939 158 D CB 2.097 42.961 40.800 0.106 0.000 1.221 158 D HN 0.391 nan 8.370 nan 0.000 0.567 159 V N 2.491 122.287 119.914 -0.197 0.000 2.913 159 V HA -0.114 4.006 4.120 0.001 0.000 0.260 159 V C 1.570 177.699 176.094 0.059 0.000 1.098 159 V CA 1.130 63.351 62.300 -0.131 0.000 1.121 159 V CB -0.745 30.932 31.823 -0.243 0.000 0.714 159 V HN 0.518 nan 8.190 nan 0.000 0.487 160 H N -0.046 119.080 119.070 0.093 0.000 2.502 160 H HA 0.199 4.756 4.556 0.001 0.000 0.283 160 H C 0.924 176.317 175.328 0.108 0.000 1.015 160 H CA 0.615 56.758 56.048 0.158 0.000 1.298 160 H CB 0.006 29.780 29.762 0.019 0.000 1.411 160 H HN 0.522 nan 8.280 nan 0.000 0.556 161 Q N 0.863 120.691 119.800 0.047 0.000 2.293 161 Q HA 0.104 4.444 4.340 0.001 0.000 0.251 161 Q C -1.641 174.024 176.000 -0.557 0.000 0.930 161 Q CA -1.941 53.773 55.803 -0.148 0.000 0.893 161 Q CB 0.835 29.535 28.738 -0.063 0.000 1.215 161 Q HN 0.122 nan 8.270 nan 0.000 0.425 162 P HA -0.117 nan 4.420 nan 0.000 0.221 162 P C -0.003 177.101 177.300 -0.327 0.000 1.145 162 P CA 1.582 64.277 63.100 -0.675 0.000 0.795 162 P CB 0.413 31.942 31.700 -0.286 0.000 0.775 163 Q N -0.627 119.048 119.800 -0.208 0.000 2.798 163 Q HA 0.375 4.715 4.340 0.001 0.000 0.250 163 Q C -2.629 173.323 176.000 -0.081 0.000 1.006 163 Q CA -2.243 53.498 55.803 -0.104 0.000 0.759 163 Q CB -0.579 28.118 28.738 -0.068 0.000 1.201 163 Q HN 0.104 nan 8.270 nan 0.000 0.486 164 P HA -0.013 nan 4.420 nan 0.000 0.231 164 P C 0.993 178.283 177.300 -0.017 0.000 1.048 164 P CA 1.554 64.634 63.100 -0.035 0.000 0.925 164 P CB -0.363 31.328 31.700 -0.016 0.000 0.852 165 L N 2.199 123.421 121.223 -0.003 0.000 4.551 165 L HA -0.112 4.229 4.340 0.001 0.000 0.513 165 L C 1.014 177.884 176.870 0.001 0.000 0.980 165 L CA 1.485 56.333 54.840 0.013 0.000 0.667 165 L CB -2.017 40.068 42.059 0.042 0.000 1.653 165 L HN 0.642 nan 8.230 nan 0.000 0.737 166 G N -1.595 107.200 108.800 -0.008 0.000 3.025 166 G HA2 0.707 4.667 3.960 0.001 0.000 0.305 166 G HA3 0.707 4.667 3.960 0.001 0.000 0.305 166 G C 0.627 175.521 174.900 -0.011 0.000 1.568 166 G CA 0.570 45.665 45.100 -0.008 0.000 0.916 166 G HN 1.755 nan 8.290 nan 0.000 0.502 167 A N 1.102 123.917 122.820 -0.009 0.000 1.872 167 A HA 0.516 4.837 4.320 0.001 0.000 0.214 167 A C 1.667 179.246 177.584 -0.007 0.000 1.187 167 A CA 1.485 53.516 52.037 -0.009 0.000 0.614 167 A CB 0.123 19.119 19.000 -0.007 0.000 0.826 167 A HN 1.480 nan 8.150 nan 0.000 0.442 168 G N -0.842 107.955 108.800 -0.005 0.000 4.566 168 G HA2 0.531 4.491 3.960 0.001 0.000 0.276 168 G HA3 0.531 4.491 3.960 0.001 0.000 0.276 168 G C -0.057 174.842 174.900 -0.002 0.000 1.248 168 G CA 0.556 45.654 45.100 -0.003 0.000 0.858 168 G HN 0.674 nan 8.290 nan 0.000 0.549 169 S N 0.994 116.693 115.700 -0.002 0.000 2.549 169 S HA 0.559 5.029 4.470 0.001 0.000 0.279 169 S C -0.353 174.248 174.600 0.001 0.000 1.321 169 S CA -1.102 57.098 58.200 -0.002 0.000 1.054 169 S CB 0.678 63.876 63.200 -0.003 0.000 0.899 169 S HN 0.091 nan 8.310 nan 0.000 0.497 170 P HA 0.033 nan 4.420 nan 0.000 0.221 170 P C 0.423 177.727 177.300 0.007 0.000 1.145 170 P CA 1.093 64.196 63.100 0.004 0.000 0.795 170 P CB -0.059 31.643 31.700 0.004 0.000 0.775 171 A N 0.947 123.771 122.820 0.006 0.000 2.548 171 A HA 0.188 4.508 4.320 0.001 0.000 0.247 171 A C -2.094 175.499 177.584 0.014 0.000 1.067 171 A CA -0.704 51.339 52.037 0.009 0.000 0.757 171 A CB -0.942 18.061 19.000 0.004 0.000 0.996 171 A HN 0.078 nan 8.150 nan 0.000 0.504 172 P HA 0.330 nan 4.420 nan 0.000 0.270 172 P C -0.973 176.343 177.300 0.027 0.000 1.242 172 P CA 0.234 63.350 63.100 0.026 0.000 0.768 172 P CB 0.460 32.182 31.700 0.038 0.000 0.820 173 L N 6.224 127.460 121.223 0.021 0.000 2.342 173 L HA 0.597 4.938 4.340 0.001 0.000 0.271 173 L C -1.760 175.123 176.870 0.021 0.000 1.008 173 L CA -1.604 53.248 54.840 0.020 0.000 0.818 173 L CB 1.005 43.071 42.059 0.011 0.000 1.296 173 L HN 0.334 nan 8.230 nan 0.000 0.427 174 P HA 0.467 nan 4.420 nan 0.000 0.284 174 P C -0.912 176.414 177.300 0.043 0.000 1.253 174 P CA -0.555 62.560 63.100 0.026 0.000 0.800 174 P CB 1.485 33.197 31.700 0.019 0.000 0.961 175 A N 2.034 124.880 122.820 0.043 0.000 2.448 175 A HA 0.057 4.377 4.320 0.001 0.000 0.239 175 A C 1.009 178.649 177.584 0.094 0.000 1.080 175 A CA -0.004 52.069 52.037 0.060 0.000 0.779 175 A CB -0.101 18.916 19.000 0.028 0.000 1.026 175 A HN 0.608 nan 8.150 nan 0.000 0.499 176 D N -0.180 120.317 120.400 0.162 0.000 2.333 176 D HA 0.341 4.981 4.640 0.001 0.000 0.208 176 D C 0.521 176.972 176.300 0.251 0.000 0.984 176 D CA 1.614 55.763 54.000 0.247 0.000 0.873 176 D CB 0.326 41.366 40.800 0.401 0.000 0.935 176 D HN 0.728 nan 8.370 nan 0.000 0.521 177 A N -0.097 122.779 122.820 0.094 0.000 2.610 177 A HA 0.678 4.998 4.320 0.001 0.000 0.291 177 A C -1.665 175.871 177.584 -0.081 0.000 1.086 177 A CA -0.582 51.457 52.037 0.002 0.000 0.677 177 A CB 1.121 20.024 19.000 -0.161 0.000 1.278 177 A HN 0.038 nan 8.150 nan 0.000 0.414 178 L N 0.200 121.400 121.223 -0.037 0.000 2.371 178 L HA 0.813 5.153 4.340 0.001 0.000 0.262 178 L C -1.205 175.631 176.870 -0.057 0.000 1.006 178 L CA -1.079 53.732 54.840 -0.047 0.000 0.818 178 L CB 2.393 44.451 42.059 -0.001 0.000 1.354 178 L HN 0.507 nan 8.230 nan 0.000 0.415 179 V N 0.854 120.727 119.914 -0.067 0.000 2.733 179 V HA 0.567 4.687 4.120 0.001 0.000 0.306 179 V C -0.870 175.182 176.094 -0.071 0.000 1.084 179 V CA -0.412 61.852 62.300 -0.061 0.000 0.905 179 V CB 2.101 33.892 31.823 -0.054 0.000 1.010 179 V HN 0.733 nan 8.190 nan 0.000 0.424 180 S N 3.091 118.750 115.700 -0.068 0.000 2.614 180 S HA 0.836 5.307 4.470 0.001 0.000 0.275 180 S C -0.778 173.777 174.600 -0.075 0.000 1.161 180 S CA 0.072 58.233 58.200 -0.065 0.000 0.969 180 S CB 1.497 64.664 63.200 -0.056 0.000 1.059 180 S HN 1.310 nan 8.310 nan 0.000 0.482 181 A N 3.347 126.143 122.820 -0.039 0.000 2.291 181 A HA 0.757 5.078 4.320 0.001 0.000 0.311 181 A C -0.207 177.496 177.584 0.198 0.000 1.224 181 A CA -0.572 51.463 52.037 -0.004 0.000 0.821 181 A CB -0.421 18.690 19.000 0.185 0.000 1.172 181 A HN 1.365 nan 8.150 nan 0.000 0.494 182 F N 0.446 120.425 119.950 0.048 0.000 3.067 182 F HA -0.287 4.240 4.527 0.001 0.000 0.279 182 F C 1.376 177.229 175.800 0.088 0.000 0.945 182 F CA 0.820 58.867 58.000 0.078 0.000 0.948 182 F CB -1.911 37.155 39.000 0.111 0.000 0.898 182 F HN 0.682 nan 8.300 nan 0.000 0.746 183 C N -0.188 119.211 119.300 0.165 0.000 3.814 183 C HA 0.214 4.674 4.460 0.001 0.000 0.247 183 C C 2.634 177.702 174.990 0.129 0.000 1.881 183 C CA 0.753 59.829 59.018 0.097 0.000 1.457 183 C CB -1.039 26.701 27.740 0.001 0.000 1.670 183 C HN 0.507 nan 8.230 nan 0.000 0.727 184 L N 1.555 122.841 121.223 0.105 0.000 2.026 184 L HA -0.306 4.035 4.340 0.001 0.000 0.231 184 L C 2.435 179.540 176.870 0.392 0.000 1.095 184 L CA 2.787 57.722 54.840 0.159 0.000 0.810 184 L CB -1.639 40.439 42.059 0.032 0.000 0.909 184 L HN 0.539 nan 8.230 nan 0.000 0.444 185 E N 0.639 121.150 120.200 0.519 0.000 2.130 185 E HA -0.208 4.143 4.350 0.001 0.000 0.196 185 E C 1.937 178.733 176.600 0.326 0.000 0.998 185 E CA 1.483 58.107 56.400 0.372 0.000 0.806 185 E CB -0.422 29.430 29.700 0.253 0.000 0.738 185 E HN 0.584 nan 8.360 nan 0.000 0.459 186 A N 0.574 123.607 122.820 0.354 0.000 2.251 186 A HA 0.128 4.448 4.320 0.001 0.000 0.209 186 A C 2.057 179.917 177.584 0.461 0.000 1.187 186 A CA 0.727 53.042 52.037 0.464 0.000 0.823 186 A CB -0.153 19.204 19.000 0.594 0.000 0.846 186 A HN 0.243 nan 8.150 nan 0.000 0.486 187 V N -3.009 117.082 119.914 0.294 0.000 3.570 187 V HA 0.207 4.328 4.120 0.001 0.000 0.257 187 V C 0.743 177.029 176.094 0.320 0.000 1.272 187 V CA 0.675 63.109 62.300 0.223 0.000 1.079 187 V CB -0.433 31.325 31.823 -0.107 0.000 0.829 187 V HN 0.439 nan 8.190 nan 0.000 0.454 188 S N 1.738 117.624 115.700 0.311 0.000 2.541 188 S HA 0.591 5.062 4.470 0.001 0.000 0.283 188 S C -1.374 173.353 174.600 0.211 0.000 1.196 188 S CA -0.999 57.382 58.200 0.302 0.000 1.062 188 S CB 1.497 64.890 63.200 0.320 0.000 1.009 188 S HN 0.337 nan 8.310 nan 0.000 0.502 189 P HA 0.142 nan 4.420 nan 0.000 0.235 189 P C -0.471 176.882 177.300 0.087 0.000 1.177 189 P CA 0.666 63.827 63.100 0.102 0.000 0.785 189 P CB -0.263 31.474 31.700 0.061 0.000 0.885 190 D N -2.637 117.820 120.400 0.095 0.000 2.615 190 D HA 0.106 4.746 4.640 0.001 0.000 0.267 190 D C 0.683 177.043 176.300 0.099 0.000 1.236 190 D CA -0.867 53.177 54.000 0.074 0.000 0.839 190 D CB 0.213 41.044 40.800 0.051 0.000 1.380 190 D HN -0.322 nan 8.370 nan 0.000 0.433 191 L N 0.825 122.086 121.223 0.062 0.000 2.081 191 L HA -0.054 4.286 4.340 0.001 0.000 0.212 191 L C 2.136 179.098 176.870 0.154 0.000 1.080 191 L CA 2.654 57.542 54.840 0.080 0.000 0.754 191 L CB -1.007 41.065 42.059 0.022 0.000 0.893 191 L HN 0.711 nan 8.230 nan 0.000 0.433 192 A N -1.858 121.021 122.820 0.098 0.000 1.898 192 A HA -0.167 4.153 4.320 0.001 0.000 0.216 192 A C 2.355 179.985 177.584 0.076 0.000 1.181 192 A CA 1.824 53.907 52.037 0.076 0.000 0.620 192 A CB -0.842 18.185 19.000 0.044 0.000 0.819 192 A HN 0.521 nan 8.150 nan 0.000 0.442 193 S N -0.634 115.122 115.700 0.094 0.000 2.359 193 S HA -0.178 4.292 4.470 0.001 0.000 0.224 193 S C 1.684 176.346 174.600 0.104 0.000 1.035 193 S CA 1.484 59.737 58.200 0.090 0.000 1.018 193 S CB -0.670 62.602 63.200 0.119 0.000 0.876 193 S HN 0.595 nan 8.310 nan 0.000 0.448 194 F N 2.583 122.547 119.950 0.025 0.000 2.063 194 F HA -0.240 4.288 4.527 0.001 0.000 0.298 194 F C 2.674 178.458 175.800 -0.026 0.000 1.109 194 F CA 1.874 59.882 58.000 0.014 0.000 1.212 194 F CB -0.483 38.530 39.000 0.022 0.000 0.973 194 F HN 0.110 nan 8.300 nan 0.000 0.480 195 Q N 0.340 120.170 119.800 0.050 0.000 2.061 195 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 195 Q C 2.471 178.367 176.000 -0.172 0.000 0.984 195 Q CA 1.924 57.691 55.803 -0.060 0.000 0.846 195 Q CB -0.375 28.389 28.738 0.043 0.000 0.902 195 Q HN 0.501 nan 8.270 nan 0.000 0.421 196 R N -0.270 120.125 120.500 -0.174 0.000 2.081 196 R HA -0.076 4.265 4.340 0.001 0.000 0.235 196 R C 2.247 178.151 176.300 -0.660 0.000 1.131 196 R CA 1.092 56.994 56.100 -0.329 0.000 0.960 196 R CB -0.333 29.821 30.300 -0.244 0.000 0.856 196 R HN 0.191 nan 8.270 nan 0.000 0.436 197 A N 1.178 123.709 122.820 -0.482 0.000 1.933 197 A HA -0.157 4.164 4.320 0.001 0.000 0.218 197 A C 2.057 179.451 177.584 -0.317 0.000 1.175 197 A CA 1.043 52.836 52.037 -0.407 0.000 0.628 197 A CB -0.364 18.492 19.000 -0.240 0.000 0.814 197 A HN 0.230 nan 8.150 nan 0.000 0.444 198 L N -0.013 120.993 121.223 -0.362 0.000 2.093 198 L HA -0.115 4.225 4.340 0.001 0.000 0.208 198 L C 1.632 178.443 176.870 -0.099 0.000 1.085 198 L CA 2.254 56.939 54.840 -0.257 0.000 0.755 198 L CB -0.573 41.293 42.059 -0.322 0.000 0.904 198 L HN 0.339 nan 8.230 nan 0.000 0.435 199 D N -1.184 119.139 120.400 -0.129 0.000 2.097 199 D HA -0.208 4.432 4.640 0.001 0.000 0.195 199 D C 1.944 178.275 176.300 0.050 0.000 0.989 199 D CA 1.762 55.738 54.000 -0.040 0.000 0.827 199 D CB -0.301 40.468 40.800 -0.051 0.000 0.966 199 D HN 0.584 nan 8.370 nan 0.000 0.456 200 H N 0.934 119.982 119.070 -0.036 0.000 2.265 200 H HA -0.121 4.435 4.556 0.001 0.000 0.295 200 H C 2.536 177.846 175.328 -0.031 0.000 1.084 200 H CA 1.359 57.388 56.048 -0.032 0.000 1.261 200 H CB -0.185 29.556 29.762 -0.036 0.000 1.360 200 H HN 0.220 nan 8.280 nan 0.000 0.487 201 I N -0.760 119.868 120.570 0.097 0.000 2.361 201 I HA -0.162 4.009 4.170 0.001 0.000 0.251 201 I C 1.882 178.031 176.117 0.053 0.000 1.133 201 I CA 1.575 62.901 61.300 0.043 0.000 1.413 201 I CB -0.521 37.480 38.000 0.001 0.000 1.073 201 I HN 0.047 nan 8.210 nan 0.000 0.424 202 T N 1.252 115.847 114.554 0.068 0.000 2.897 202 T HA -0.151 4.200 4.350 0.001 0.000 0.271 202 T C 1.902 176.605 174.700 0.005 0.000 1.084 202 T CA 2.069 64.210 62.100 0.069 0.000 1.123 202 T CB -0.694 68.190 68.868 0.025 0.000 0.865 202 T HN 0.749 nan 8.240 nan 0.000 0.496 203 T N 0.515 115.078 114.554 0.014 0.000 2.995 203 T HA 0.087 4.437 4.350 0.001 0.000 0.269 203 T C 1.794 176.494 174.700 0.000 0.000 1.091 203 T CA 0.561 62.661 62.100 -0.001 0.000 1.128 203 T CB -0.519 68.355 68.868 0.009 0.000 0.891 203 T HN 0.332 nan 8.240 nan 0.000 0.492 204 L N -0.172 121.058 121.223 0.011 0.000 2.492 204 L HA 0.370 4.710 4.340 0.001 0.000 0.223 204 L C 0.656 177.537 176.870 0.018 0.000 1.132 204 L CA -0.066 54.781 54.840 0.011 0.000 0.850 204 L CB -0.191 41.875 42.059 0.011 0.000 0.966 204 L HN 0.249 nan 8.230 nan 0.000 0.454 205 L N 0.826 122.062 121.223 0.020 0.000 2.264 205 L HA 0.283 4.623 4.340 0.001 0.000 0.289 205 L C 0.559 177.432 176.870 0.006 0.000 1.044 205 L CA -0.226 54.631 54.840 0.030 0.000 0.807 205 L CB 0.753 42.851 42.059 0.065 0.000 1.192 205 L HN 0.053 nan 8.230 nan 0.000 0.425 206 R N 6.130 126.642 120.500 0.021 0.000 2.585 206 R HA 0.127 4.468 4.340 0.001 0.000 0.275 206 R C -2.244 174.048 176.300 -0.015 0.000 1.018 206 R CA -1.002 55.105 56.100 0.011 0.000 1.072 206 R CB 0.296 30.619 30.300 0.038 0.000 0.953 206 R HN 0.463 nan 8.270 nan 0.000 0.419 207 P HA -0.016 nan 4.420 nan 0.000 0.266 207 P C 0.209 177.476 177.300 -0.055 0.000 1.193 207 P CA 1.211 64.274 63.100 -0.062 0.000 0.770 207 P CB 0.548 32.215 31.700 -0.055 0.000 0.836 208 G N 1.182 109.929 108.800 -0.089 0.000 2.184 208 G HA2 -0.203 3.758 3.960 0.001 0.000 0.264 208 G HA3 -0.203 3.758 3.960 0.001 0.000 0.264 208 G C 0.725 175.521 174.900 -0.172 0.000 0.975 208 G CA 0.025 45.063 45.100 -0.104 0.000 0.642 208 G HN 0.892 nan 8.290 nan 0.000 0.536 209 G N -1.020 107.713 108.800 -0.111 0.000 2.631 209 G HA2 0.492 4.452 3.960 0.001 0.000 0.271 209 G HA3 0.492 4.452 3.960 0.001 0.000 0.271 209 G C -0.323 174.455 174.900 -0.202 0.000 1.302 209 G CA -0.158 44.904 45.100 -0.063 0.000 1.002 209 G HN 0.470 nan 8.290 nan 0.000 0.519 210 H N -1.221 117.965 119.070 0.194 0.000 2.637 210 H HA 0.475 5.031 4.556 0.001 0.000 0.363 210 H C -1.101 174.313 175.328 0.144 0.000 1.131 210 H CA -0.500 55.684 56.048 0.226 0.000 1.183 210 H CB 2.215 32.137 29.762 0.267 0.000 1.637 210 H HN 0.330 nan 8.280 nan 0.000 0.531 211 L N 3.355 124.728 121.223 0.249 0.000 2.385 211 L HA 0.408 4.749 4.340 0.001 0.000 0.273 211 L C -1.506 175.355 176.870 -0.015 0.000 0.990 211 L CA -0.473 54.397 54.840 0.050 0.000 0.821 211 L CB 1.277 43.267 42.059 -0.115 0.000 1.279 211 L HN 0.477 nan 8.230 nan 0.000 0.412 212 L N 6.552 127.728 121.223 -0.079 0.000 2.324 212 L HA 0.451 4.792 4.340 0.001 0.000 0.274 212 L C -0.833 175.965 176.870 -0.121 0.000 1.012 212 L CA -0.370 54.385 54.840 -0.143 0.000 0.859 212 L CB 1.438 43.439 42.059 -0.096 0.000 1.224 212 L HN 0.526 nan 8.230 nan 0.000 0.429 213 L N 4.812 125.926 121.223 -0.181 0.000 2.296 213 L HA 0.595 4.935 4.340 0.001 0.000 0.286 213 L C -0.554 176.235 176.870 -0.134 0.000 1.023 213 L CA -0.438 54.351 54.840 -0.086 0.000 0.812 213 L CB 1.938 44.017 42.059 0.035 0.000 1.223 213 L HN 0.543 nan 8.230 nan 0.000 0.421 214 I N 3.072 123.480 120.570 -0.271 0.000 2.569 214 I HA 0.730 4.901 4.170 0.001 0.000 0.296 214 I C 0.206 175.658 176.117 -1.108 0.000 1.028 214 I CA -0.463 60.485 61.300 -0.587 0.000 1.082 214 I CB 2.211 40.046 38.000 -0.276 0.000 1.264 214 I HN 0.665 nan 8.210 nan 0.000 0.429 215 G N 2.964 110.708 108.800 -1.760 0.000 2.550 215 G HA2 0.655 4.615 3.960 0.001 0.000 0.293 215 G HA3 0.655 4.615 3.960 0.001 0.000 0.293 215 G C -1.944 172.540 174.900 -0.694 0.000 1.402 215 G CA -0.500 43.824 45.100 -1.294 0.000 0.784 215 G HN 0.735 nan 8.290 nan 0.000 0.482 216 A N -0.488 122.343 122.820 0.019 0.000 2.309 216 A HA 0.713 5.033 4.320 0.001 0.000 0.298 216 A C -0.830 176.912 177.584 0.263 0.000 1.165 216 A CA -0.334 51.843 52.037 0.232 0.000 0.821 216 A CB 1.021 20.182 19.000 0.269 0.000 1.102 216 A HN 0.690 nan 8.150 nan 0.000 0.500 217 L N 2.217 123.569 121.223 0.216 0.000 2.282 217 L HA 0.405 4.745 4.340 0.001 0.000 0.288 217 L C 0.343 177.249 176.870 0.060 0.000 1.033 217 L CA 0.517 55.453 54.840 0.160 0.000 0.807 217 L CB 0.534 42.687 42.059 0.156 0.000 1.209 217 L HN 0.861 nan 8.230 nan 0.000 0.423 218 E N 1.162 121.375 120.200 0.022 0.000 2.389 218 E HA -0.269 4.082 4.350 0.001 0.000 0.243 218 E C 0.046 176.648 176.600 0.004 0.000 1.154 218 E CA 0.716 57.117 56.400 0.002 0.000 0.723 218 E CB -1.011 28.684 29.700 -0.007 0.000 1.261 218 E HN 0.762 nan 8.360 nan 0.000 0.390 219 E N 0.098 120.310 120.200 0.020 0.000 2.204 219 E HA 0.423 4.773 4.350 0.001 0.000 0.276 219 E C 0.831 177.454 176.600 0.039 0.000 0.974 219 E CA 0.368 56.767 56.400 -0.003 0.000 0.815 219 E CB 0.965 30.678 29.700 0.021 0.000 1.119 219 E HN 0.074 nan 8.360 nan 0.000 0.393 220 S N 3.967 119.682 115.700 0.024 0.000 2.619 220 S HA 0.213 4.684 4.470 0.001 0.000 0.238 220 S C -0.054 174.708 174.600 0.270 0.000 1.068 220 S CA -0.672 57.620 58.200 0.153 0.000 0.926 220 S CB 0.099 63.431 63.200 0.220 0.000 0.864 220 S HN 0.655 nan 8.310 nan 0.000 0.493 221 W N 0.459 121.835 121.300 0.126 0.000 3.146 221 W HA 0.684 5.345 4.660 0.001 0.000 0.319 221 W C -2.198 174.442 176.519 0.203 0.000 1.258 221 W CA -1.594 55.813 57.345 0.103 0.000 1.189 221 W CB 0.346 29.821 29.460 0.026 0.000 1.412 221 W HN 0.215 nan 8.180 nan 0.000 0.567 222 Y N 0.249 120.726 120.300 0.296 0.000 2.521 222 Y HA 0.675 5.225 4.550 0.001 0.000 0.328 222 Y C -1.647 174.430 175.900 0.294 0.000 1.151 222 Y CA -1.669 56.506 58.100 0.126 0.000 1.054 222 Y CB 0.619 39.078 38.460 -0.001 0.000 1.338 222 Y HN 0.431 nan 8.280 nan 0.000 0.453 223 L N 3.400 124.843 121.223 0.366 0.000 2.439 223 L HA 0.870 5.211 4.340 0.001 0.000 0.259 223 L C 0.190 177.182 176.870 0.202 0.000 1.129 223 L CA -0.855 54.104 54.840 0.198 0.000 0.803 223 L CB 1.619 43.797 42.059 0.197 0.000 1.161 223 L HN 0.990 nan 8.230 nan 0.000 0.462 224 A N 1.228 124.080 122.820 0.054 0.000 3.411 224 A HA 0.561 4.881 4.320 0.001 0.000 0.238 224 A C 0.172 177.680 177.584 -0.127 0.000 1.140 224 A CA 0.178 52.188 52.037 -0.046 0.000 0.980 224 A CB -0.069 18.802 19.000 -0.215 0.000 1.371 224 A HN 1.059 nan 8.150 nan 0.000 0.700 225 G N 0.883 109.650 108.800 -0.055 0.000 2.596 225 G HA2 -0.266 3.694 3.960 0.001 0.000 0.258 225 G HA3 -0.266 3.694 3.960 0.001 0.000 0.258 225 G C 0.670 175.553 174.900 -0.028 0.000 1.207 225 G CA 0.493 45.566 45.100 -0.045 0.000 0.954 225 G HN 0.524 nan 8.290 nan 0.000 0.551 226 E N 1.343 121.530 120.200 -0.023 0.000 2.371 226 E HA 0.387 4.737 4.350 0.001 0.000 0.194 226 E C 1.569 178.156 176.600 -0.021 0.000 1.012 226 E CA 0.401 56.792 56.400 -0.015 0.000 0.860 226 E CB 0.143 29.841 29.700 -0.003 0.000 0.811 226 E HN 0.807 nan 8.360 nan 0.000 0.502 227 A N 1.864 124.670 122.820 -0.024 0.000 2.425 227 A HA 0.219 4.539 4.320 0.001 0.000 0.249 227 A C 0.370 177.907 177.584 -0.078 0.000 1.084 227 A CA -0.032 51.983 52.037 -0.037 0.000 0.781 227 A CB 0.447 19.452 19.000 0.008 0.000 1.019 227 A HN 0.001 nan 8.150 nan 0.000 0.490 228 R N 3.482 123.916 120.500 -0.110 0.000 2.607 228 R HA 0.235 4.576 4.340 0.001 0.000 0.278 228 R C -1.446 174.754 176.300 -0.167 0.000 1.637 228 R CA -0.510 55.525 56.100 -0.110 0.000 1.325 228 R CB 0.225 30.475 30.300 -0.083 0.000 1.211 228 R HN 0.636 nan 8.270 nan 0.000 0.565 229 L N 2.958 123.974 121.223 -0.344 0.000 2.410 229 L HA 0.288 4.628 4.340 0.001 0.000 0.273 229 L C 0.644 177.443 176.870 -0.117 0.000 1.152 229 L CA 0.328 54.933 54.840 -0.392 0.000 0.855 229 L CB 0.774 42.354 42.059 -0.798 0.000 1.129 229 L HN 0.322 nan 8.230 nan 0.000 0.463 230 T N 3.728 118.271 114.554 -0.018 0.000 2.767 230 T HA 0.563 4.914 4.350 0.001 0.000 0.288 230 T C 0.180 174.966 174.700 0.143 0.000 0.963 230 T CA -0.397 61.759 62.100 0.094 0.000 1.019 230 T CB 1.482 70.390 68.868 0.068 0.000 0.923 230 T HN 0.512 nan 8.240 nan 0.000 0.468 231 V N 1.145 121.175 119.914 0.194 0.000 3.102 231 V HA 0.778 4.899 4.120 0.001 0.000 0.312 231 V C -0.427 175.761 176.094 0.157 0.000 1.135 231 V CA -1.101 61.329 62.300 0.215 0.000 1.022 231 V CB 1.788 33.795 31.823 0.307 0.000 1.056 231 V HN 0.509 nan 8.190 nan 0.000 0.436 232 V N 3.521 123.515 119.914 0.133 0.000 2.408 232 V HA 0.352 4.472 4.120 0.001 0.000 0.267 232 V C -2.041 174.061 176.094 0.012 0.000 1.047 232 V CA -1.188 61.149 62.300 0.060 0.000 0.937 232 V CB 0.846 32.684 31.823 0.025 0.000 0.999 232 V HN 0.904 nan 8.190 nan 0.000 0.472 233 P HA 0.251 nan 4.420 nan 0.000 0.281 233 P C -0.470 176.787 177.300 -0.071 0.000 1.286 233 P CA 0.140 63.234 63.100 -0.009 0.000 0.772 233 P CB 1.384 33.091 31.700 0.013 0.000 0.862 234 V N 1.418 121.262 119.914 -0.116 0.000 3.096 234 V HA 0.881 5.001 4.120 0.001 0.000 0.319 234 V C 0.032 176.040 176.094 -0.143 0.000 1.103 234 V CA -0.992 61.187 62.300 -0.202 0.000 1.016 234 V CB 1.643 33.212 31.823 -0.425 0.000 1.090 234 V HN 0.635 nan 8.190 nan 0.000 0.449 235 S N -0.649 114.950 115.700 -0.167 0.000 2.600 235 S HA 0.446 4.916 4.470 0.001 0.000 0.300 235 S C 0.716 175.208 174.600 -0.180 0.000 1.087 235 S CA 0.128 58.254 58.200 -0.124 0.000 0.965 235 S CB 1.645 64.794 63.200 -0.085 0.000 1.089 235 S HN 1.057 nan 8.310 nan 0.000 0.496 236 E N 0.380 120.502 120.200 -0.129 0.000 2.171 236 E HA -0.258 4.092 4.350 0.001 0.000 0.197 236 E C 1.217 177.729 176.600 -0.146 0.000 0.997 236 E CA 1.628 57.939 56.400 -0.148 0.000 0.810 236 E CB -0.062 29.615 29.700 -0.038 0.000 0.738 236 E HN 0.703 nan 8.360 nan 0.000 0.467 237 E N 0.472 120.610 120.200 -0.104 0.000 2.112 237 E HA -0.105 4.246 4.350 0.001 0.000 0.190 237 E C 1.755 178.300 176.600 -0.091 0.000 0.979 237 E CA 1.078 57.431 56.400 -0.080 0.000 0.814 237 E CB 0.084 29.753 29.700 -0.053 0.000 0.762 237 E HN 0.362 nan 8.360 nan 0.000 0.460 238 E N -0.241 119.890 120.200 -0.115 0.000 2.051 238 E HA -0.144 4.207 4.350 0.001 0.000 0.192 238 E C 2.141 178.676 176.600 -0.108 0.000 0.991 238 E CA 1.289 57.625 56.400 -0.107 0.000 0.799 238 E CB -0.107 29.507 29.700 -0.144 0.000 0.748 238 E HN 0.062 nan 8.360 nan 0.000 0.449 239 V N 1.591 121.377 119.914 -0.214 0.000 2.252 239 V HA -0.325 3.795 4.120 0.001 0.000 0.249 239 V C 2.543 178.560 176.094 -0.128 0.000 1.056 239 V CA 2.264 64.430 62.300 -0.223 0.000 1.022 239 V CB -0.573 30.860 31.823 -0.650 0.000 0.641 239 V HN 0.241 nan 8.190 nan 0.000 0.445 240 R N 0.172 120.588 120.500 -0.140 0.000 2.097 240 R HA -0.242 4.099 4.340 0.001 0.000 0.236 240 R C 2.438 178.714 176.300 -0.039 0.000 1.135 240 R CA 2.612 58.661 56.100 -0.084 0.000 0.934 240 R CB -0.617 29.643 30.300 -0.068 0.000 0.846 240 R HN 0.612 nan 8.270 nan 0.000 0.431 241 E N 0.349 120.530 120.200 -0.031 0.000 2.070 241 E HA -0.224 4.127 4.350 0.001 0.000 0.197 241 E C 1.947 178.559 176.600 0.021 0.000 1.004 241 E CA 1.728 58.124 56.400 -0.006 0.000 0.805 241 E CB -1.074 28.622 29.700 -0.008 0.000 0.744 241 E HN 0.699 nan 8.360 nan 0.000 0.451 242 A N 0.286 123.132 122.820 0.044 0.000 1.917 242 A HA -0.038 4.282 4.320 0.001 0.000 0.219 242 A C 2.563 180.187 177.584 0.065 0.000 1.182 242 A CA 1.660 53.750 52.037 0.088 0.000 0.633 242 A CB -0.456 18.684 19.000 0.233 0.000 0.819 242 A HN 0.496 nan 8.150 nan 0.000 0.448 243 L N -0.637 120.610 121.223 0.040 0.000 2.017 243 L HA -0.165 4.176 4.340 0.001 0.000 0.208 243 L C 2.565 179.529 176.870 0.156 0.000 1.073 243 L CA 1.276 56.150 54.840 0.057 0.000 0.745 243 L CB -0.569 41.449 42.059 -0.068 0.000 0.894 243 L HN 0.274 nan 8.230 nan 0.000 0.432 244 V N 0.135 120.092 119.914 0.072 0.000 2.343 244 V HA -0.309 3.812 4.120 0.001 0.000 0.247 244 V C 3.215 179.335 176.094 0.043 0.000 1.051 244 V CA 2.334 64.667 62.300 0.055 0.000 1.036 244 V CB -1.247 30.586 31.823 0.017 0.000 0.654 244 V HN 0.546 nan 8.190 nan 0.000 0.451 245 R N -0.179 120.344 120.500 0.039 0.000 2.081 245 R HA -0.163 4.177 4.340 0.001 0.000 0.235 245 R C 2.231 178.539 176.300 0.014 0.000 1.131 245 R CA 1.965 58.077 56.100 0.020 0.000 0.960 245 R CB -1.615 28.698 30.300 0.021 0.000 0.856 245 R HN 0.548 nan 8.270 nan 0.000 0.436 246 S N -0.790 114.941 115.700 0.051 0.000 2.603 246 S HA 0.316 4.786 4.470 0.001 0.000 0.229 246 S C 1.168 175.701 174.600 -0.112 0.000 0.972 246 S CA 0.667 58.880 58.200 0.022 0.000 0.935 246 S CB 0.006 63.291 63.200 0.142 0.000 0.769 246 S HN 1.419 nan 8.310 nan 0.000 0.536 247 G N 0.675 109.420 108.800 -0.092 0.000 2.325 247 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 247 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 247 G C -0.466 174.235 174.900 -0.332 0.000 1.108 247 G CA -0.515 44.466 45.100 -0.197 0.000 0.881 247 G HN 0.425 nan 8.290 nan 0.000 0.494 248 Y N -1.115 119.149 120.300 -0.060 0.000 2.598 248 Y HA 0.713 5.264 4.550 0.001 0.000 0.340 248 Y C 0.445 176.294 175.900 -0.085 0.000 1.038 248 Y CA -1.357 56.699 58.100 -0.074 0.000 1.100 248 Y CB 1.889 40.307 38.460 -0.070 0.000 1.281 248 Y HN 0.093 nan 8.280 nan 0.000 0.488 249 K N 1.226 121.682 120.400 0.094 0.000 2.414 249 K HA 0.462 4.782 4.320 0.001 0.000 0.251 249 K C -1.724 174.832 176.600 -0.073 0.000 1.037 249 K CA -0.323 55.952 56.287 -0.021 0.000 0.980 249 K CB 0.318 32.777 32.500 -0.069 0.000 1.280 249 K HN 0.471 nan 8.250 nan 0.000 0.451 250 V N 6.718 126.591 119.914 -0.068 0.000 2.442 250 V HA -0.044 4.076 4.120 0.001 0.000 0.272 250 V C 1.319 177.296 176.094 -0.195 0.000 0.989 250 V CA 0.147 62.374 62.300 -0.121 0.000 1.123 250 V CB 0.036 31.810 31.823 -0.081 0.000 1.008 250 V HN 0.715 nan 8.190 nan 0.000 0.469 251 R N 2.765 123.053 120.500 -0.354 0.000 2.075 251 R HA 0.097 4.438 4.340 0.001 0.000 0.226 251 R C 0.449 176.581 176.300 -0.280 0.000 1.114 251 R CA 0.751 56.523 56.100 -0.546 0.000 0.972 251 R CB -0.012 29.432 30.300 -1.428 0.000 0.869 251 R HN 0.814 nan 8.270 nan 0.000 0.437 252 D N -0.928 119.407 120.400 -0.109 0.000 2.927 252 D HA 0.341 4.981 4.640 0.001 0.000 0.219 252 D C -1.945 174.392 176.300 0.062 0.000 1.248 252 D CA -0.548 53.502 54.000 0.084 0.000 0.861 252 D CB 1.326 42.326 40.800 0.333 0.000 1.677 252 D HN -0.163 nan 8.370 nan 0.000 0.511 253 L N 3.388 124.673 121.223 0.104 0.000 2.541 253 L HA 0.589 4.929 4.340 0.001 0.000 0.266 253 L C -1.397 175.608 176.870 0.224 0.000 0.966 253 L CA -0.099 54.815 54.840 0.124 0.000 0.871 253 L CB 1.301 43.388 42.059 0.047 0.000 1.232 253 L HN 0.503 nan 8.230 nan 0.000 0.408 254 R N 1.623 122.347 120.500 0.374 0.000 2.919 254 R HA 0.899 5.239 4.340 0.001 0.000 0.260 254 R C -0.892 175.744 176.300 0.560 0.000 1.067 254 R CA -0.840 55.534 56.100 0.456 0.000 1.003 254 R CB 2.213 32.845 30.300 0.553 0.000 1.192 254 R HN 0.581 nan 8.270 nan 0.000 0.488 255 T N -0.267 114.559 114.554 0.454 0.000 2.971 255 T HA 0.344 4.695 4.350 0.001 0.000 0.304 255 T C -1.789 172.920 174.700 0.015 0.000 1.038 255 T CA -0.635 61.625 62.100 0.266 0.000 1.007 255 T CB 0.985 69.946 68.868 0.155 0.000 1.055 255 T HN 0.508 nan 8.240 nan 0.000 0.451 256 Y N 5.263 125.217 120.300 -0.576 0.000 2.341 256 Y HA 0.692 5.242 4.550 0.001 0.000 0.337 256 Y C -0.655 174.987 175.900 -0.432 0.000 1.014 256 Y CA -1.401 56.175 58.100 -0.873 0.000 1.111 256 Y CB 0.893 38.231 38.460 -1.869 0.000 1.194 256 Y HN 0.698 nan 8.280 nan 0.000 0.462 257 I N 7.484 127.559 120.570 -0.826 0.000 2.325 257 I HA 0.137 4.307 4.170 0.001 0.000 0.291 257 I C -0.214 175.406 176.117 -0.828 0.000 1.019 257 I CA -0.588 60.360 61.300 -0.587 0.000 1.302 257 I CB 0.886 38.667 38.000 -0.364 0.000 1.401 257 I HN 0.562 nan 8.210 nan 0.000 0.485 258 M N 8.071 127.403 119.600 -0.448 0.000 2.303 258 M HA 0.177 4.657 4.480 0.001 0.000 0.350 258 M C -2.167 173.989 176.300 -0.241 0.000 1.518 258 M CA -1.300 53.833 55.300 -0.279 0.000 1.070 258 M CB -0.411 32.128 32.600 -0.102 0.000 1.910 258 M HN 0.178 nan 8.290 nan 0.000 0.458 259 P HA 0.188 nan 4.420 nan 0.000 0.275 259 P C 0.210 177.478 177.300 -0.053 0.000 1.266 259 P CA -0.181 62.856 63.100 -0.105 0.000 0.793 259 P CB 0.483 32.167 31.700 -0.026 0.000 1.074 260 A N 0.064 122.870 122.820 -0.024 0.000 1.898 260 A HA -0.240 4.080 4.320 0.001 0.000 0.216 260 A C 2.137 179.725 177.584 0.007 0.000 1.181 260 A CA 1.580 53.610 52.037 -0.012 0.000 0.620 260 A CB -1.900 17.101 19.000 0.002 0.000 0.819 260 A HN 0.749 nan 8.150 nan 0.000 0.442 261 H N -0.168 118.879 119.070 -0.038 0.000 2.457 261 H HA -0.014 4.543 4.556 0.001 0.000 0.297 261 H C 1.231 176.536 175.328 -0.038 0.000 1.092 261 H CA 1.478 57.507 56.048 -0.033 0.000 1.309 261 H CB -0.018 29.728 29.762 -0.027 0.000 1.382 261 H HN 0.421 nan 8.280 nan 0.000 0.535 262 L N 0.774 121.902 121.223 -0.157 0.000 2.607 262 L HA 0.115 4.455 4.340 0.001 0.000 0.228 262 L C 0.349 177.119 176.870 -0.168 0.000 1.123 262 L CA 0.074 54.795 54.840 -0.199 0.000 0.890 262 L CB 0.265 42.284 42.059 -0.067 0.000 1.103 262 L HN 0.098 nan 8.230 nan 0.000 0.468 263 Q N 1.531 121.249 119.800 -0.137 0.000 2.490 263 Q HA 0.143 4.484 4.340 0.001 0.000 0.226 263 Q C 0.359 176.293 176.000 -0.111 0.000 1.132 263 Q CA -0.180 55.556 55.803 -0.112 0.000 0.928 263 Q CB 0.795 29.487 28.738 -0.076 0.000 1.299 263 Q HN 0.266 nan 8.270 nan 0.000 0.528 264 T N -2.416 112.064 114.554 -0.123 0.000 2.892 264 T HA 0.487 4.837 4.350 0.001 0.000 0.280 264 T C 1.004 175.680 174.700 -0.040 0.000 1.004 264 T CA -0.498 61.545 62.100 -0.093 0.000 0.950 264 T CB 1.185 69.981 68.868 -0.119 0.000 1.309 264 T HN 0.426 nan 8.240 nan 0.000 0.592 265 G N 0.005 108.811 108.800 0.011 0.000 3.440 265 G HA2 0.307 4.268 3.960 0.001 0.000 0.263 265 G HA3 0.307 4.268 3.960 0.001 0.000 0.263 265 G C 0.999 176.008 174.900 0.182 0.000 1.236 265 G CA 0.220 45.388 45.100 0.114 0.000 0.927 265 G HN 0.936 nan 8.290 nan 0.000 0.530 266 V N -1.876 118.067 119.914 0.048 0.000 3.608 266 V HA 0.333 4.453 4.120 0.001 0.000 0.269 266 V C 0.181 176.247 176.094 -0.047 0.000 1.245 266 V CA 0.709 63.049 62.300 0.067 0.000 1.138 266 V CB -0.589 31.213 31.823 -0.036 0.000 0.841 266 V HN 0.374 nan 8.190 nan 0.000 0.451 267 D N -0.837 119.301 120.400 -0.437 0.000 2.893 267 D HA 0.220 4.861 4.640 0.001 0.000 0.346 267 D C -0.935 174.708 176.300 -1.094 0.000 1.402 267 D CA 0.205 53.507 54.000 -1.163 0.000 0.815 267 D CB -0.074 40.423 40.800 -0.505 0.000 1.403 267 D HN 0.131 nan 8.370 nan 0.000 0.484 268 D N -0.290 119.482 120.400 -1.046 0.000 2.720 268 D HA 0.189 4.829 4.640 0.001 0.000 0.285 268 D C -0.003 176.132 176.300 -0.276 0.000 1.359 268 D CA -0.306 53.387 54.000 -0.511 0.000 0.818 268 D CB -0.219 40.367 40.800 -0.356 0.000 1.108 268 D HN 0.382 nan 8.370 nan 0.000 0.474 269 V N 0.273 120.039 119.914 -0.246 0.000 2.814 269 V HA -0.003 4.118 4.120 0.001 0.000 0.307 269 V C 1.299 177.340 176.094 -0.088 0.000 1.089 269 V CA 0.050 62.277 62.300 -0.121 0.000 1.212 269 V CB 0.590 32.363 31.823 -0.084 0.000 0.912 269 V HN -0.015 nan 8.190 nan 0.000 0.497 270 K N 1.840 122.210 120.400 -0.051 0.000 2.313 270 K HA 0.385 4.705 4.320 0.001 0.000 0.197 270 K C 0.613 177.172 176.600 -0.068 0.000 1.061 270 K CA 0.969 57.222 56.287 -0.055 0.000 0.980 270 K CB 0.633 33.110 32.500 -0.038 0.000 0.888 270 K HN 1.016 nan 8.250 nan 0.000 0.502 271 G N -0.944 107.838 108.800 -0.030 0.000 2.488 271 G HA2 0.483 4.443 3.960 0.001 0.000 0.301 271 G HA3 0.483 4.443 3.960 0.001 0.000 0.301 271 G C -1.733 173.203 174.900 0.060 0.000 1.339 271 G CA -0.533 44.545 45.100 -0.037 0.000 0.803 271 G HN -0.179 nan 8.290 nan 0.000 0.482 272 V N 0.243 120.192 119.914 0.058 0.000 2.789 272 V HA 0.746 4.867 4.120 0.001 0.000 0.311 272 V C -0.894 175.288 176.094 0.147 0.000 1.073 272 V CA -0.707 61.651 62.300 0.097 0.000 0.921 272 V CB 1.551 33.452 31.823 0.131 0.000 1.009 272 V HN 0.984 nan 8.190 nan 0.000 0.426 273 F N 2.916 122.964 119.950 0.163 0.000 2.538 273 F HA 0.894 5.421 4.527 0.000 0.000 0.325 273 F C -1.344 174.697 175.800 0.402 0.000 1.066 273 F CA -1.513 56.651 58.000 0.274 0.000 0.946 273 F CB 1.576 40.650 39.000 0.124 0.000 1.199 273 F HN 0.394 nan 8.300 nan 0.000 0.473 274 F N 2.750 123.002 119.950 0.503 0.000 2.493 274 F HA 0.831 5.358 4.527 0.001 0.000 0.329 274 F C -1.301 174.682 175.800 0.305 0.000 1.126 274 F CA -1.285 56.857 58.000 0.236 0.000 0.937 274 F CB 1.491 40.507 39.000 0.027 0.000 1.146 274 F HN 0.932 nan 8.300 nan 0.000 0.442 275 A N 5.540 128.030 122.820 -0.551 0.000 2.343 275 A HA 0.559 4.879 4.320 0.001 0.000 0.308 275 A C -2.356 174.859 177.584 -0.615 0.000 1.092 275 A CA -0.442 51.340 52.037 -0.424 0.000 0.751 275 A CB 0.566 19.522 19.000 -0.073 0.000 1.203 275 A HN 0.818 nan 8.150 nan 0.000 0.452 276 W N 3.776 124.704 121.300 -0.620 0.000 2.299 276 W HA 0.679 5.339 4.660 0.000 0.000 0.319 276 W C -0.480 175.912 176.519 -0.212 0.000 1.008 276 W CA -1.280 55.820 57.345 -0.408 0.000 1.384 276 W CB 0.753 30.059 29.460 -0.256 0.000 1.220 276 W HN 0.920 nan 8.180 nan 0.000 0.402 277 A N 4.719 127.548 122.820 0.016 0.000 2.337 277 A HA 0.728 5.049 4.320 0.001 0.000 0.331 277 A C -1.043 176.594 177.584 0.089 0.000 1.137 277 A CA -0.675 51.287 52.037 -0.125 0.000 0.807 277 A CB 1.674 20.398 19.000 -0.461 0.000 1.250 277 A HN 0.566 nan 8.150 nan 0.000 0.468 278 Q N 0.705 120.579 119.800 0.124 0.000 2.325 278 Q HA 0.255 4.596 4.340 0.001 0.000 0.270 278 Q C -0.880 175.206 176.000 0.144 0.000 1.020 278 Q CA -0.539 55.312 55.803 0.080 0.000 0.785 278 Q CB 1.682 30.358 28.738 -0.104 0.000 1.259 278 Q HN 0.694 nan 8.270 nan 0.000 0.452 279 K N 3.200 123.616 120.400 0.027 0.000 2.245 279 K HA 0.062 4.383 4.320 0.001 0.000 0.281 279 K C -0.234 176.256 176.600 -0.183 0.000 1.079 279 K CA -0.113 56.022 56.287 -0.253 0.000 1.000 279 K CB 0.182 32.543 32.500 -0.232 0.000 1.038 279 K HN 0.395 nan 8.250 nan 0.000 0.430 280 V N 4.951 124.762 119.914 -0.171 0.000 2.434 280 V HA 0.147 4.267 4.120 0.001 0.000 0.281 280 V C 0.345 176.371 176.094 -0.113 0.000 1.005 280 V CA 0.341 62.570 62.300 -0.118 0.000 1.089 280 V CB -0.103 31.662 31.823 -0.096 0.000 0.978 280 V HN 0.804 nan 8.190 nan 0.000 0.474 281 G N 8.286 117.034 108.800 -0.087 0.000 2.350 281 G HA2 0.567 4.527 3.960 0.001 0.000 0.306 281 G HA3 0.567 4.527 3.960 0.001 0.000 0.306 281 G C -0.617 174.251 174.900 -0.053 0.000 1.094 281 G CA -0.410 44.648 45.100 -0.069 0.000 0.953 281 G HN 0.983 nan 8.290 nan 0.000 0.420 282 L N 0.000 121.192 121.223 -0.052 0.000 2.949 282 L HA 0.000 4.340 4.340 0.001 0.000 0.249 282 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 282 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502