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 4gpd_1_3 DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGAQVVAVN DPFIALEYMV YMFKYDSTHG DATA SEQUENCE VFKGEVKMED GALVVDGKKI TVFNEMKPEN IPWSKAGAEY IVESTGVFTT DATA SEQUENCE IEKASAHFKG GAKKVVISAP SADAPMFVCG VNLEKYSKDM TVVSNASCTT DATA SEQUENCE NCLAPVAKVL HENFEIVEGL MTTVHAVTAT QKTVDGPSAK DWRGGRGAAQ DATA SEQUENCE NIIPSSTGAA KAVGKVIPEL DGKLTGMAFR VPTPDVSVVD LTVRLGKECS DATA SEQUENCE YDDIKAAMKT ASEGPLQGFL GYTEDDVVSS DFIGDNRSSI FDAKAGIQLS DATA SEQUENCE KTFVKVVSWY DNEFGYSQRV IDLLKHMQKV DSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 K N 3.574 123.959 120.400 -0.025 0.000 2.550 2 K HA 0.568 4.888 4.320 -0.001 0.000 0.252 2 K C -1.002 175.605 176.600 0.012 0.000 0.943 2 K CA -0.441 55.862 56.287 0.026 0.000 0.806 2 K CB 1.826 34.378 32.500 0.086 0.000 1.289 2 K HN 0.562 nan 8.250 nan 0.000 0.435 3 I N -0.124 120.449 120.570 0.004 0.000 3.971 3 I HA 0.747 4.916 4.170 -0.001 0.000 0.253 3 I C -0.057 176.044 176.117 -0.028 0.000 1.103 3 I CA -1.024 60.266 61.300 -0.017 0.000 1.343 3 I CB 2.198 40.171 38.000 -0.045 0.000 1.364 3 I HN 0.714 nan 8.210 nan 0.000 0.444 4 G N 0.971 109.741 108.800 -0.049 0.000 2.341 4 G HA2 0.426 4.386 3.960 -0.001 0.000 0.300 4 G HA3 0.426 4.386 3.960 -0.001 0.000 0.300 4 G C -1.622 173.247 174.900 -0.052 0.000 1.706 4 G CA -0.609 44.446 45.100 -0.074 0.000 0.916 4 G HN 0.382 nan 8.290 nan 0.000 0.716 5 I N 2.076 122.715 120.570 0.115 0.000 2.641 5 I HA 0.144 4.314 4.170 -0.001 0.000 0.275 5 I C -0.132 176.166 176.117 0.302 0.000 1.129 5 I CA -0.856 60.545 61.300 0.168 0.000 1.094 5 I CB 1.574 39.652 38.000 0.131 0.000 1.232 5 I HN 0.453 nan 8.210 nan 0.000 0.503 6 N N 5.213 124.117 118.700 0.340 0.000 2.406 6 N HA 0.422 5.161 4.740 -0.001 0.000 0.265 6 N C 0.411 176.096 175.510 0.290 0.000 1.203 6 N CA 1.470 54.784 53.050 0.440 0.000 0.945 6 N CB 0.531 39.399 38.487 0.634 0.000 1.165 6 N HN 0.843 nan 8.380 nan 0.000 0.485 7 G N 2.889 111.820 108.800 0.218 0.000 2.660 7 G HA2 0.009 3.968 3.960 -0.001 0.000 0.215 7 G HA3 0.009 3.968 3.960 -0.001 0.000 0.215 7 G C -0.692 174.330 174.900 0.203 0.000 1.345 7 G CA -0.268 44.897 45.100 0.108 0.000 0.877 7 G HN 1.530 nan 8.290 nan 0.000 0.549 8 F N -1.605 118.384 119.950 0.065 0.000 2.786 8 F HA 0.525 5.051 4.527 -0.001 0.000 0.299 8 F C 0.214 176.032 175.800 0.030 0.000 0.931 8 F CA 0.005 58.030 58.000 0.041 0.000 1.160 8 F CB -0.093 38.911 39.000 0.007 0.000 1.437 8 F HN 1.780 nan 8.300 nan 0.000 0.733 9 G N 3.568 112.606 108.800 0.396 0.000 3.253 9 G HA2 0.349 4.308 3.960 -0.001 0.000 0.175 9 G HA3 0.349 4.308 3.960 -0.001 0.000 0.175 9 G C 0.129 175.131 174.900 0.170 0.000 1.098 9 G CA -0.680 44.576 45.100 0.259 0.000 0.790 9 G HN 0.504 nan 8.290 nan 0.000 0.648 10 R N -0.325 120.257 120.500 0.136 0.000 2.132 10 R HA -0.112 4.228 4.340 -0.001 0.000 0.233 10 R C 2.560 178.939 176.300 0.132 0.000 1.125 10 R CA 1.676 57.850 56.100 0.124 0.000 0.914 10 R CB -1.203 29.170 30.300 0.121 0.000 0.845 10 R HN 0.442 nan 8.270 nan 0.000 0.431 11 I N -0.364 120.297 120.570 0.151 0.000 2.110 11 I HA -0.085 4.085 4.170 -0.001 0.000 0.236 11 I C 2.525 178.717 176.117 0.124 0.000 1.068 11 I CA 1.486 62.887 61.300 0.168 0.000 1.333 11 I CB -2.093 36.033 38.000 0.211 0.000 1.054 11 I HN 0.301 nan 8.210 nan 0.000 0.402 12 G N 0.977 109.865 108.800 0.146 0.000 2.816 12 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.229 12 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.229 12 G C 1.927 176.801 174.900 -0.042 0.000 1.158 12 G CA 1.773 46.965 45.100 0.153 0.000 0.761 12 G HN 0.330 nan 8.290 nan 0.000 0.636 13 R N -0.788 119.617 120.500 -0.158 0.000 2.187 13 R HA -0.030 4.310 4.340 -0.001 0.000 0.215 13 R C 2.696 178.876 176.300 -0.200 0.000 1.106 13 R CA 1.484 57.357 56.100 -0.378 0.000 0.869 13 R CB -0.660 29.508 30.300 -0.222 0.000 0.789 13 R HN 0.266 nan 8.270 nan 0.000 0.447 14 L N 1.013 122.218 121.223 -0.029 0.000 2.211 14 L HA -0.181 4.159 4.340 -0.001 0.000 0.216 14 L C 2.253 179.149 176.870 0.044 0.000 1.092 14 L CA 1.434 56.309 54.840 0.058 0.000 0.767 14 L CB -1.394 40.744 42.059 0.133 0.000 0.894 14 L HN 0.199 nan 8.230 nan 0.000 0.437 15 V N -1.451 118.466 119.914 0.004 0.000 2.970 15 V HA -0.169 3.950 4.120 -0.001 0.000 0.260 15 V C 2.396 178.447 176.094 -0.073 0.000 1.100 15 V CA 0.723 63.019 62.300 -0.008 0.000 1.122 15 V CB -0.287 31.545 31.823 0.015 0.000 0.721 15 V HN 0.347 nan 8.190 nan 0.000 0.483 16 L N 0.882 121.998 121.223 -0.180 0.000 2.022 16 L HA -0.088 4.251 4.340 -0.001 0.000 0.204 16 L C 2.888 179.637 176.870 -0.202 0.000 1.076 16 L CA 1.560 56.214 54.840 -0.310 0.000 0.749 16 L CB -0.198 41.473 42.059 -0.647 0.000 0.903 16 L HN 0.296 nan 8.230 nan 0.000 0.439 17 R N -0.082 120.320 120.500 -0.164 0.000 2.328 17 R HA -0.020 4.319 4.340 -0.001 0.000 0.207 17 R C 1.754 178.146 176.300 0.154 0.000 1.056 17 R CA 0.876 57.050 56.100 0.123 0.000 1.016 17 R CB -0.518 29.949 30.300 0.279 0.000 0.872 17 R HN 0.321 nan 8.270 nan 0.000 0.471 18 A N 1.959 124.824 122.820 0.076 0.000 1.859 18 A HA 0.260 4.579 4.320 -0.001 0.000 0.212 18 A C 2.525 180.125 177.584 0.027 0.000 1.238 18 A CA 0.734 52.811 52.037 0.067 0.000 0.613 18 A CB -1.016 18.003 19.000 0.032 0.000 0.904 18 A HN 0.303 nan 8.150 nan 0.000 0.457 19 A N 0.195 123.009 122.820 -0.009 0.000 1.916 19 A HA -0.318 4.001 4.320 -0.001 0.000 0.224 19 A C 2.160 179.751 177.584 0.012 0.000 1.366 19 A CA 2.296 54.321 52.037 -0.019 0.000 0.692 19 A CB -1.254 17.721 19.000 -0.041 0.000 0.841 19 A HN 0.547 nan 8.150 nan 0.000 0.480 20 L N -1.185 120.069 121.223 0.053 0.000 2.042 20 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 20 L C 2.723 179.651 176.870 0.098 0.000 1.076 20 L CA 1.602 56.504 54.840 0.103 0.000 0.749 20 L CB -0.422 41.760 42.059 0.205 0.000 0.893 20 L HN 0.419 nan 8.230 nan 0.000 0.432 21 S N -1.904 113.860 115.700 0.107 0.000 2.547 21 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 21 S C 1.463 176.078 174.600 0.025 0.000 0.980 21 S CA 0.298 58.544 58.200 0.077 0.000 0.941 21 S CB -0.210 63.051 63.200 0.101 0.000 0.763 21 S HN 0.400 nan 8.310 nan 0.000 0.532 22 C N -1.118 118.192 119.300 0.016 0.000 2.680 22 C HA 0.692 5.151 4.460 -0.001 0.000 0.083 22 C C 1.806 176.789 174.990 -0.013 0.000 2.335 22 C CA 0.207 59.218 59.018 -0.013 0.000 1.532 22 C CB 0.138 27.861 27.740 -0.028 0.000 2.431 22 C HN 0.457 nan 8.230 nan 0.000 0.331 23 G N -0.273 108.515 108.800 -0.021 0.000 5.540 23 G HA2 0.508 4.467 3.960 -0.001 0.000 0.197 23 G HA3 0.508 4.467 3.960 -0.001 0.000 0.197 23 G C -0.332 174.547 174.900 -0.035 0.000 0.747 23 G CA 0.757 45.843 45.100 -0.023 0.000 0.706 23 G HN 0.829 nan 8.290 nan 0.000 0.292 24 A N -0.156 122.644 122.820 -0.033 0.000 2.257 24 A HA 0.816 5.136 4.320 -0.001 0.000 0.289 24 A C 0.203 177.767 177.584 -0.033 0.000 1.095 24 A CA -0.306 51.702 52.037 -0.047 0.000 0.836 24 A CB 0.956 19.926 19.000 -0.050 0.000 1.111 24 A HN 0.344 nan 8.150 nan 0.000 0.497 25 Q N -0.434 119.342 119.800 -0.040 0.000 2.230 25 Q HA 0.477 4.817 4.340 -0.001 0.000 0.248 25 Q C 0.321 176.311 176.000 -0.017 0.000 0.915 25 Q CA -0.250 55.540 55.803 -0.021 0.000 0.900 25 Q CB 1.392 30.121 28.738 -0.015 0.000 1.229 25 Q HN 0.835 nan 8.270 nan 0.000 0.439 26 V N 1.779 121.689 119.914 -0.006 0.000 4.031 26 V HA 0.476 4.595 4.120 -0.001 0.000 0.263 26 V C 0.738 176.834 176.094 0.004 0.000 0.872 26 V CA 0.578 62.872 62.300 -0.010 0.000 0.854 26 V CB -0.211 31.611 31.823 -0.001 0.000 1.183 26 V HN 0.882 nan 8.190 nan 0.000 0.390 27 V N -2.795 117.127 119.914 0.014 0.000 7.017 27 V HA 0.662 4.781 4.120 -0.001 0.000 0.051 27 V C -0.381 175.757 176.094 0.072 0.000 0.780 27 V CA 0.880 63.213 62.300 0.055 0.000 0.682 27 V CB 0.374 32.224 31.823 0.045 0.000 1.271 27 V HN 2.896 nan 8.190 nan 0.000 0.707 28 A N -0.537 122.334 122.820 0.086 0.000 2.599 28 A HA 0.679 4.999 4.320 -0.001 0.000 0.306 28 A C -1.337 176.353 177.584 0.175 0.000 1.014 28 A CA 0.369 52.408 52.037 0.004 0.000 0.784 28 A CB 0.690 19.722 19.000 0.054 0.000 1.229 28 A HN 1.517 nan 8.150 nan 0.000 0.398 29 V N 1.261 121.224 119.914 0.081 0.000 3.267 29 V HA 0.802 4.922 4.120 -0.001 0.000 0.317 29 V C 0.239 176.456 176.094 0.205 0.000 1.131 29 V CA -0.060 62.367 62.300 0.211 0.000 1.031 29 V CB 2.077 34.056 31.823 0.261 0.000 1.159 29 V HN 1.317 nan 8.190 nan 0.000 0.454 30 N N -0.489 118.314 118.700 0.172 0.000 3.151 30 N HA 0.171 4.911 4.740 -0.001 0.000 0.219 30 N C -1.986 173.524 175.510 -0.001 0.000 1.434 30 N CA -0.458 52.659 53.050 0.112 0.000 0.767 30 N CB 0.952 39.543 38.487 0.174 0.000 1.564 30 N HN 0.455 nan 8.380 nan 0.000 0.612 31 D N 2.520 122.833 120.400 -0.144 0.000 2.412 31 D HA 0.306 4.945 4.640 -0.001 0.000 0.276 31 D C -2.467 173.662 176.300 -0.286 0.000 1.196 31 D CA -1.600 52.258 54.000 -0.236 0.000 0.905 31 D CB 1.602 42.129 40.800 -0.455 0.000 1.081 31 D HN 0.327 nan 8.370 nan 0.000 0.502 32 P HA 0.016 nan 4.420 nan 0.000 0.266 32 P C 0.105 176.905 177.300 -0.833 0.000 1.193 32 P CA 0.186 62.866 63.100 -0.701 0.000 0.770 32 P CB 0.127 31.258 31.700 -0.949 0.000 0.836 33 F N -1.852 118.090 119.950 -0.013 0.000 2.482 33 F HA -0.197 4.330 4.527 -0.001 0.000 0.321 33 F C 0.479 176.298 175.800 0.032 0.000 0.626 33 F CA -0.020 57.986 58.000 0.011 0.000 1.642 33 F CB -1.959 37.044 39.000 0.006 0.000 2.098 33 F HN 0.285 nan 8.300 nan 0.000 0.295 34 I N -0.203 120.411 120.570 0.073 0.000 2.627 34 I HA 0.826 4.995 4.170 -0.001 0.000 0.288 34 I C -0.120 176.024 176.117 0.046 0.000 1.202 34 I CA -0.592 60.759 61.300 0.085 0.000 1.050 34 I CB 1.480 39.450 38.000 -0.050 0.000 1.264 34 I HN 0.124 nan 8.210 nan 0.000 0.429 35 A N 5.341 128.249 122.820 0.146 0.000 2.386 35 A HA 0.332 4.651 4.320 -0.001 0.000 0.248 35 A C 0.876 178.526 177.584 0.110 0.000 1.082 35 A CA -0.196 51.907 52.037 0.111 0.000 0.789 35 A CB 0.642 19.724 19.000 0.137 0.000 1.025 35 A HN 1.069 nan 8.150 nan 0.000 0.490 36 L N 1.054 122.324 121.223 0.077 0.000 1.978 36 L HA -0.237 4.103 4.340 -0.001 0.000 0.218 36 L C 2.176 179.136 176.870 0.150 0.000 1.075 36 L CA 3.067 57.959 54.840 0.087 0.000 0.767 36 L CB -0.768 41.326 42.059 0.058 0.000 0.890 36 L HN 0.873 nan 8.230 nan 0.000 0.434 37 E N -2.096 118.197 120.200 0.155 0.000 2.516 37 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 37 E C 1.733 178.514 176.600 0.302 0.000 1.069 37 E CA 0.876 57.392 56.400 0.194 0.000 0.876 37 E CB -0.742 29.040 29.700 0.137 0.000 0.843 37 E HN 0.643 nan 8.360 nan 0.000 0.530 38 Y N 1.089 121.485 120.300 0.160 0.000 2.347 38 Y HA 0.175 4.724 4.550 -0.001 0.000 0.294 38 Y C 1.753 177.842 175.900 0.314 0.000 1.117 38 Y CA 0.498 58.736 58.100 0.230 0.000 1.184 38 Y CB -0.287 38.269 38.460 0.161 0.000 1.047 38 Y HN -0.008 nan 8.280 nan 0.000 0.546 39 M N -0.579 119.208 119.600 0.313 0.000 2.539 39 M HA -0.310 4.170 4.480 -0.001 0.000 0.265 39 M C 2.386 178.901 176.300 0.358 0.000 1.064 39 M CA 2.820 58.342 55.300 0.370 0.000 1.077 39 M CB -1.151 31.688 32.600 0.397 0.000 1.246 39 M HN 0.223 nan 8.290 nan 0.000 0.470 40 V N -0.179 119.928 119.914 0.321 0.000 2.257 40 V HA -0.369 3.751 4.120 -0.001 0.000 0.257 40 V C 2.031 178.297 176.094 0.287 0.000 1.077 40 V CA 2.852 65.326 62.300 0.290 0.000 1.063 40 V CB -1.087 30.885 31.823 0.248 0.000 0.664 40 V HN 0.648 nan 8.190 nan 0.000 0.450 41 Y N -0.009 120.450 120.300 0.265 0.000 2.314 41 Y HA -0.028 4.522 4.550 -0.001 0.000 0.293 41 Y C 2.394 178.468 175.900 0.291 0.000 1.129 41 Y CA 2.241 60.524 58.100 0.305 0.000 1.201 41 Y CB -0.157 38.478 38.460 0.292 0.000 0.999 41 Y HN 0.339 nan 8.280 nan 0.000 0.541 42 M N -1.025 118.615 119.600 0.066 0.000 2.558 42 M HA -0.006 4.473 4.480 -0.001 0.000 0.255 42 M C 1.415 177.711 176.300 -0.007 0.000 1.113 42 M CA 0.902 56.156 55.300 -0.077 0.000 1.097 42 M CB -0.068 32.499 32.600 -0.055 0.000 1.426 42 M HN 0.510 nan 8.290 nan 0.000 0.488 43 F N 0.202 120.059 119.950 -0.155 0.000 2.243 43 F HA -0.018 4.508 4.527 -0.001 0.000 0.287 43 F C 2.076 177.700 175.800 -0.295 0.000 1.067 43 F CA 0.674 58.504 58.000 -0.283 0.000 1.304 43 F CB -0.001 38.809 39.000 -0.316 0.000 1.087 43 F HN -0.150 nan 8.300 nan 0.000 0.513 44 K N -0.138 119.982 120.400 -0.467 0.000 2.107 44 K HA -0.217 4.103 4.320 -0.001 0.000 0.211 44 K C -0.542 175.754 176.600 -0.507 0.000 1.049 44 K CA 1.448 57.431 56.287 -0.507 0.000 0.927 44 K CB -0.342 32.042 32.500 -0.194 0.000 0.714 44 K HN 0.236 nan 8.250 nan 0.000 0.452 45 Y N -0.335 119.743 120.300 -0.369 0.000 2.391 45 Y HA 0.275 4.825 4.550 -0.001 0.000 0.341 45 Y C -1.068 174.690 175.900 -0.235 0.000 0.965 45 Y CA -1.222 56.704 58.100 -0.291 0.000 1.067 45 Y CB 2.088 40.296 38.460 -0.420 0.000 1.199 45 Y HN -0.091 nan 8.280 nan 0.000 0.450 46 D N 0.129 120.540 120.400 0.020 0.000 2.990 46 D HA 0.366 5.005 4.640 -0.001 0.000 0.227 46 D C 0.018 176.311 176.300 -0.012 0.000 1.249 46 D CA -0.180 53.813 54.000 -0.012 0.000 0.891 46 D CB 1.707 42.495 40.800 -0.020 0.000 1.647 46 D HN 0.426 nan 8.370 nan 0.000 0.530 47 S N 0.577 116.264 115.700 -0.022 0.000 2.348 47 S HA -0.170 4.300 4.470 -0.001 0.000 0.221 47 S C 2.012 176.557 174.600 -0.092 0.000 1.033 47 S CA 1.840 60.019 58.200 -0.035 0.000 1.010 47 S CB -0.306 62.881 63.200 -0.022 0.000 0.891 47 S HN 0.789 nan 8.310 nan 0.000 0.442 48 T N -0.211 114.242 114.554 -0.169 0.000 2.852 48 T HA 0.025 4.375 4.350 -0.001 0.000 0.256 48 T C 1.656 176.085 174.700 -0.453 0.000 1.038 48 T CA 0.866 62.769 62.100 -0.329 0.000 1.141 48 T CB -0.450 68.165 68.868 -0.421 0.000 0.869 48 T HN 0.324 nan 8.240 nan 0.000 0.439 49 H N 1.871 120.859 119.070 -0.137 0.000 2.370 49 H HA 0.346 4.901 4.556 -0.001 0.000 0.304 49 H C 1.778 177.009 175.328 -0.160 0.000 1.055 49 H CA 0.505 56.428 56.048 -0.208 0.000 1.373 49 H CB -0.925 28.666 29.762 -0.285 0.000 1.423 49 H HN 0.640 nan 8.280 nan 0.000 0.533 50 G N 1.304 110.097 108.800 -0.011 0.000 3.688 50 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.378 50 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.378 50 G C 0.534 175.387 174.900 -0.078 0.000 0.923 50 G CA 1.078 46.152 45.100 -0.043 0.000 1.281 50 G HN 0.602 nan 8.290 nan 0.000 0.567 51 V N 0.351 120.171 119.914 -0.157 0.000 0.691 51 V HA -0.028 4.092 4.120 -0.001 0.000 0.092 51 V C 0.891 176.918 176.094 -0.113 0.000 0.767 51 V CA 2.048 64.189 62.300 -0.266 0.000 3.097 51 V CB -1.581 30.102 31.823 -0.234 0.000 0.181 51 V HN 2.735 nan 8.190 nan 0.000 0.061 52 F N 0.207 119.959 119.950 -0.330 0.000 3.131 52 F HA 0.477 5.003 4.527 -0.001 0.000 0.281 52 F C 0.442 176.117 175.800 -0.208 0.000 1.239 52 F CA 0.929 58.750 58.000 -0.299 0.000 0.991 52 F CB -0.096 38.612 39.000 -0.487 0.000 2.150 52 F HN 1.219 nan 8.300 nan 0.000 0.243 53 K N 0.501 120.627 120.400 -0.458 0.000 1.656 53 K HA 0.191 4.511 4.320 -0.001 0.000 0.113 53 K C 0.157 176.593 176.600 -0.274 0.000 2.123 53 K CA 0.630 56.715 56.287 -0.337 0.000 0.953 53 K CB -1.226 31.069 32.500 -0.342 0.000 2.266 53 K HN 1.008 nan 8.250 nan 0.000 0.343 54 G N 1.677 110.283 108.800 -0.323 0.000 2.630 54 G HA2 0.157 4.116 3.960 -0.001 0.000 0.236 54 G HA3 0.157 4.116 3.960 -0.001 0.000 0.236 54 G C -0.415 174.544 174.900 0.099 0.000 1.248 54 G CA -0.101 45.006 45.100 0.011 0.000 0.844 54 G HN 0.180 nan 8.290 nan 0.000 0.588 55 E N -0.000 120.260 120.200 0.101 0.000 1.774 55 E HA 0.128 4.477 4.350 -0.001 0.000 0.265 55 E C -0.140 176.550 176.600 0.151 0.000 1.207 55 E CA -0.175 56.279 56.400 0.091 0.000 1.054 55 E CB 0.270 30.012 29.700 0.070 0.000 1.074 55 E HN 0.171 nan 8.360 nan 0.000 0.433 56 V N 5.673 125.679 119.914 0.152 0.000 2.247 56 V HA 0.354 4.473 4.120 -0.001 0.000 0.262 56 V C -0.846 175.335 176.094 0.145 0.000 1.096 56 V CA -0.169 62.239 62.300 0.180 0.000 0.895 56 V CB 0.113 32.036 31.823 0.166 0.000 1.141 56 V HN 0.300 nan 8.190 nan 0.000 0.478 57 K N 4.751 125.231 120.400 0.134 0.000 2.555 57 K HA 0.592 4.912 4.320 -0.001 0.000 0.279 57 K C -0.922 175.739 176.600 0.102 0.000 0.986 57 K CA -0.730 55.626 56.287 0.115 0.000 0.880 57 K CB 2.025 34.579 32.500 0.089 0.000 1.474 57 K HN 0.600 nan 8.250 nan 0.000 0.433 58 M N 0.575 120.231 119.600 0.093 0.000 2.314 58 M HA 0.608 5.088 4.480 -0.001 0.000 0.342 58 M C -0.102 176.234 176.300 0.059 0.000 1.171 58 M CA -0.062 55.283 55.300 0.075 0.000 1.098 58 M CB 1.050 33.697 32.600 0.079 0.000 1.559 58 M HN 0.513 nan 8.290 nan 0.000 0.459 59 E N -0.409 119.820 120.200 0.047 0.000 2.423 59 E HA 0.133 4.483 4.350 -0.001 0.000 0.280 59 E C -1.338 175.281 176.600 0.031 0.000 1.030 59 E CA -0.653 55.769 56.400 0.038 0.000 0.812 59 E CB 1.301 31.024 29.700 0.038 0.000 1.313 59 E HN 0.801 nan 8.360 nan 0.000 0.456 60 D N 2.393 122.810 120.400 0.028 0.000 4.088 60 D HA -0.220 4.419 4.640 -0.001 0.000 0.187 60 D C 0.392 176.706 176.300 0.023 0.000 1.259 60 D CA 1.748 55.763 54.000 0.025 0.000 0.702 60 D CB -0.899 39.915 40.800 0.024 0.000 1.019 60 D HN 0.841 nan 8.370 nan 0.000 0.498 61 G N 0.890 109.705 108.800 0.025 0.000 2.422 61 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.301 61 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.301 61 G C 0.289 175.195 174.900 0.010 0.000 0.981 61 G CA 0.928 46.042 45.100 0.023 0.000 0.994 61 G HN 1.032 nan 8.290 nan 0.000 0.514 62 A N -1.106 121.718 122.820 0.007 0.000 2.581 62 A HA 0.814 5.133 4.320 -0.001 0.000 0.290 62 A C -0.637 176.953 177.584 0.011 0.000 1.119 62 A CA -0.222 51.804 52.037 -0.018 0.000 0.670 62 A CB 1.129 20.105 19.000 -0.040 0.000 1.280 62 A HN 1.453 nan 8.150 nan 0.000 0.425 63 L N 1.203 122.429 121.223 0.005 0.000 2.289 63 L HA 0.791 5.131 4.340 -0.001 0.000 0.285 63 L C -1.022 175.870 176.870 0.036 0.000 1.049 63 L CA -0.746 54.121 54.840 0.044 0.000 0.804 63 L CB 1.314 43.411 42.059 0.063 0.000 1.195 63 L HN 0.802 nan 8.230 nan 0.000 0.428 64 V N 6.974 126.924 119.914 0.060 0.000 2.350 64 V HA 0.446 4.565 4.120 -0.001 0.000 0.285 64 V C -1.006 175.147 176.094 0.098 0.000 1.014 64 V CA -0.345 61.992 62.300 0.062 0.000 0.831 64 V CB 1.759 33.615 31.823 0.056 0.000 1.000 64 V HN 0.611 nan 8.190 nan 0.000 0.433 65 V N 5.878 125.856 119.914 0.108 0.000 2.459 65 V HA 0.595 4.714 4.120 -0.001 0.000 0.295 65 V C 0.110 176.304 176.094 0.167 0.000 1.029 65 V CA 0.252 62.666 62.300 0.190 0.000 0.874 65 V CB 1.154 33.127 31.823 0.251 0.000 0.985 65 V HN 1.135 nan 8.190 nan 0.000 0.438 66 D N 4.055 124.554 120.400 0.165 0.000 2.723 66 D HA -0.125 4.514 4.640 -0.001 0.000 0.236 66 D C 0.761 177.104 176.300 0.072 0.000 1.138 66 D CA 1.094 55.159 54.000 0.109 0.000 0.676 66 D CB -1.435 39.453 40.800 0.147 0.000 1.069 66 D HN 1.696 nan 8.370 nan 0.000 0.430 67 G N 1.057 109.896 108.800 0.065 0.000 2.334 67 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.279 67 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.279 67 G C -0.238 174.689 174.900 0.045 0.000 0.918 67 G CA 0.615 45.743 45.100 0.048 0.000 1.314 67 G HN 0.553 nan 8.290 nan 0.000 0.463 68 K N 0.947 121.377 120.400 0.050 0.000 2.731 68 K HA 0.285 4.604 4.320 -0.001 0.000 0.257 68 K C -0.323 176.297 176.600 0.033 0.000 1.032 68 K CA -0.984 55.327 56.287 0.040 0.000 0.983 68 K CB 1.191 33.715 32.500 0.041 0.000 1.248 68 K HN 0.343 nan 8.250 nan 0.000 0.484 69 K N 5.158 125.573 120.400 0.026 0.000 2.165 69 K HA 0.088 4.407 4.320 -0.001 0.000 0.270 69 K C -0.040 176.560 176.600 0.001 0.000 1.091 69 K CA -0.242 56.054 56.287 0.016 0.000 1.019 69 K CB -0.203 32.307 32.500 0.016 0.000 1.101 69 K HN 0.798 nan 8.250 nan 0.000 0.397 70 I N 3.112 123.676 120.570 -0.009 0.000 2.291 70 I HA 0.149 4.318 4.170 -0.001 0.000 0.290 70 I C -0.237 175.827 176.117 -0.089 0.000 1.050 70 I CA -0.438 60.840 61.300 -0.037 0.000 1.245 70 I CB 1.141 39.122 38.000 -0.031 0.000 1.405 70 I HN 0.329 nan 8.210 nan 0.000 0.478 71 T N 6.494 120.952 114.554 -0.159 0.000 2.906 71 T HA 0.223 4.573 4.350 -0.001 0.000 0.320 71 T C 0.017 174.408 174.700 -0.516 0.000 1.088 71 T CA 0.219 62.103 62.100 -0.360 0.000 1.120 71 T CB 1.112 69.683 68.868 -0.494 0.000 1.000 71 T HN 0.638 nan 8.240 nan 0.000 0.550 72 V N 1.672 121.231 119.914 -0.592 0.000 3.102 72 V HA 0.959 5.078 4.120 -0.001 0.000 0.312 72 V C -1.704 174.117 176.094 -0.455 0.000 1.135 72 V CA -0.936 61.117 62.300 -0.411 0.000 1.022 72 V CB 1.855 33.588 31.823 -0.150 0.000 1.056 72 V HN 0.756 nan 8.190 nan 0.000 0.436 73 F N 1.120 121.039 119.950 -0.051 0.000 2.745 73 F HA 0.736 5.263 4.527 -0.001 0.000 0.316 73 F C -0.348 175.380 175.800 -0.120 0.000 1.155 73 F CA -0.767 57.172 58.000 -0.101 0.000 0.937 73 F CB 1.817 40.724 39.000 -0.155 0.000 1.361 73 F HN 0.725 nan 8.300 nan 0.000 0.472 74 N N 0.905 119.636 118.700 0.052 0.000 2.452 74 N HA 0.442 5.182 4.740 -0.001 0.000 0.277 74 N C -2.111 173.346 175.510 -0.087 0.000 1.078 74 N CA -0.323 52.692 53.050 -0.058 0.000 0.947 74 N CB 2.043 40.482 38.487 -0.080 0.000 1.655 74 N HN 0.685 nan 8.380 nan 0.000 0.490 75 E N 2.145 122.269 120.200 -0.127 0.000 2.650 75 E HA 0.039 4.389 4.350 -0.001 0.000 0.297 75 E C -1.000 175.534 176.600 -0.111 0.000 1.131 75 E CA -0.369 55.963 56.400 -0.113 0.000 0.913 75 E CB 0.726 30.371 29.700 -0.093 0.000 1.181 75 E HN 0.631 nan 8.360 nan 0.000 0.440 76 M N 2.370 121.918 119.600 -0.087 0.000 3.654 76 M HA 0.187 4.666 4.480 -0.001 0.000 0.212 76 M C -1.204 175.160 176.300 0.106 0.000 1.354 76 M CA 0.505 55.784 55.300 -0.035 0.000 1.564 76 M CB -0.422 32.161 32.600 -0.027 0.000 1.056 76 M HN 0.431 nan 8.290 nan 0.000 0.608 77 K N 0.560 121.057 120.400 0.162 0.000 2.574 77 K HA 0.057 4.376 4.320 -0.001 0.000 0.336 77 K C -2.474 174.190 176.600 0.106 0.000 1.360 77 K CA -0.457 55.964 56.287 0.224 0.000 1.178 77 K CB 0.398 32.967 32.500 0.116 0.000 1.422 77 K HN -0.035 nan 8.250 nan 0.000 0.447 78 P HA -0.171 nan 4.420 nan 0.000 0.233 78 P C 0.636 177.979 177.300 0.072 0.000 1.167 78 P CA 0.920 64.124 63.100 0.174 0.000 0.770 78 P CB 0.295 32.193 31.700 0.331 0.000 0.837 79 E N -0.184 119.985 120.200 -0.052 0.000 2.515 79 E HA -0.138 4.211 4.350 -0.001 0.000 0.201 79 E C 1.046 177.593 176.600 -0.088 0.000 1.071 79 E CA 0.644 57.000 56.400 -0.073 0.000 0.880 79 E CB -1.093 28.519 29.700 -0.148 0.000 0.828 79 E HN 0.389 nan 8.360 nan 0.000 0.540 80 N N 0.179 118.827 118.700 -0.088 0.000 2.250 80 N HA 0.081 4.820 4.740 -0.001 0.000 0.190 80 N C 0.361 175.727 175.510 -0.241 0.000 1.116 80 N CA -0.324 52.642 53.050 -0.140 0.000 0.881 80 N CB 0.679 39.100 38.487 -0.110 0.000 1.006 80 N HN 0.130 nan 8.380 nan 0.000 0.491 81 I N 3.580 123.974 120.570 -0.295 0.000 2.692 81 I HA 0.119 4.288 4.170 -0.001 0.000 0.284 81 I C -2.111 173.495 176.117 -0.851 0.000 1.159 81 I CA -1.399 59.503 61.300 -0.664 0.000 1.423 81 I CB 0.932 38.469 38.000 -0.771 0.000 1.380 81 I HN -0.033 nan 8.210 nan 0.000 0.580 82 P HA 0.153 nan 4.420 nan 0.000 0.275 82 P C -1.089 175.807 177.300 -0.673 0.000 1.266 82 P CA 0.384 63.044 63.100 -0.733 0.000 0.793 82 P CB 0.580 31.786 31.700 -0.823 0.000 1.074 83 W N -2.607 118.614 121.300 -0.132 0.000 0.485 83 W HA -0.044 4.615 4.660 -0.001 0.000 0.131 83 W C 1.161 177.675 176.519 -0.008 0.000 0.585 83 W CA 0.082 57.417 57.345 -0.018 0.000 0.170 83 W CB -1.394 28.060 29.460 -0.011 0.000 0.629 83 W HN 0.087 nan 8.180 nan 0.000 0.308 84 S N 1.257 117.043 115.700 0.142 0.000 2.720 84 S HA 0.099 4.568 4.470 -0.001 0.000 0.161 84 S C 0.536 175.164 174.600 0.048 0.000 0.936 84 S CA 0.017 58.261 58.200 0.073 0.000 1.419 84 S CB -0.695 62.528 63.200 0.038 0.000 0.608 84 S HN 0.115 nan 8.310 nan 0.000 0.465 85 K N 1.691 122.089 120.400 -0.003 0.000 2.440 85 K HA 0.385 4.704 4.320 -0.001 0.000 0.275 85 K C 0.154 176.779 176.600 0.042 0.000 1.082 85 K CA 0.456 56.751 56.287 0.014 0.000 1.135 85 K CB -0.053 32.442 32.500 -0.008 0.000 0.864 85 K HN 0.580 nan 8.250 nan 0.000 0.479 86 A N 3.011 125.913 122.820 0.136 0.000 3.570 86 A HA 0.161 4.481 4.320 -0.001 0.000 0.195 86 A C 1.005 178.752 177.584 0.272 0.000 1.297 86 A CA -0.075 52.124 52.037 0.271 0.000 1.173 86 A CB -1.685 17.443 19.000 0.213 0.000 0.812 86 A HN 1.819 nan 8.150 nan 0.000 0.391 87 G N 0.161 109.097 108.800 0.226 0.000 2.354 87 G HA2 0.373 4.333 3.960 -0.001 0.000 0.278 87 G HA3 0.373 4.333 3.960 -0.001 0.000 0.278 87 G C 0.269 175.278 174.900 0.182 0.000 0.953 87 G CA 1.113 46.318 45.100 0.176 0.000 1.346 87 G HN 2.392 nan 8.290 nan 0.000 0.467 88 A N 1.496 124.436 122.820 0.199 0.000 2.466 88 A HA 0.731 5.051 4.320 -0.001 0.000 0.291 88 A C 0.931 178.516 177.584 0.001 0.000 1.234 88 A CA 0.246 52.356 52.037 0.123 0.000 0.752 88 A CB 0.727 19.827 19.000 0.167 0.000 1.153 88 A HN 0.443 nan 8.150 nan 0.000 0.458 89 E N 1.183 121.413 120.200 0.050 0.000 2.005 89 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 89 E C -0.473 176.030 176.600 -0.162 0.000 1.010 89 E CA 1.555 57.955 56.400 -0.000 0.000 0.825 89 E CB -0.272 29.541 29.700 0.188 0.000 0.769 89 E HN 0.747 nan 8.360 nan 0.000 0.456 90 Y N 0.482 120.678 120.300 -0.173 0.000 2.365 90 Y HA 0.213 4.763 4.550 -0.001 0.000 0.340 90 Y C 0.212 175.908 175.900 -0.339 0.000 1.016 90 Y CA -0.727 57.245 58.100 -0.214 0.000 1.196 90 Y CB 0.260 38.639 38.460 -0.135 0.000 1.167 90 Y HN -0.045 nan 8.280 nan 0.000 0.509 91 I N 4.010 124.358 120.570 -0.371 0.000 2.365 91 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 91 I C -0.151 175.843 176.117 -0.205 0.000 1.004 91 I CA -0.705 60.254 61.300 -0.569 0.000 1.311 91 I CB 0.977 38.366 38.000 -1.019 0.000 1.401 91 I HN 0.258 nan 8.210 nan 0.000 0.491 92 V N 5.195 125.052 119.914 -0.094 0.000 2.513 92 V HA 0.417 4.537 4.120 -0.001 0.000 0.299 92 V C -0.170 176.017 176.094 0.155 0.000 1.035 92 V CA -0.762 61.565 62.300 0.046 0.000 0.889 92 V CB 1.829 33.680 31.823 0.046 0.000 0.988 92 V HN 0.677 nan 8.190 nan 0.000 0.440 93 E N 2.553 122.881 120.200 0.213 0.000 2.092 93 E HA 0.421 4.771 4.350 -0.001 0.000 0.271 93 E C 0.451 177.181 176.600 0.216 0.000 0.919 93 E CA 0.153 56.716 56.400 0.273 0.000 0.760 93 E CB 1.703 31.586 29.700 0.305 0.000 1.106 93 E HN 0.638 nan 8.360 nan 0.000 0.408 94 S N 2.787 118.609 115.700 0.204 0.000 2.432 94 S HA -0.044 4.425 4.470 -0.001 0.000 0.203 94 S C 1.105 175.781 174.600 0.126 0.000 0.987 94 S CA 1.263 59.565 58.200 0.171 0.000 0.908 94 S CB -0.538 62.773 63.200 0.185 0.000 0.883 94 S HN 0.732 nan 8.310 nan 0.000 0.577 95 T N 0.731 115.342 114.554 0.096 0.000 2.094 95 T HA -0.261 4.089 4.350 -0.001 0.000 0.168 95 T C 1.688 176.401 174.700 0.022 0.000 1.703 95 T CA 2.661 64.772 62.100 0.018 0.000 0.917 95 T CB -1.725 67.049 68.868 -0.156 0.000 0.769 95 T HN 1.458 nan 8.240 nan 0.000 0.444 96 G N 0.194 109.003 108.800 0.014 0.000 3.753 96 G HA2 0.012 3.971 3.960 -0.001 0.000 0.196 96 G HA3 0.012 3.971 3.960 -0.001 0.000 0.196 96 G C 0.250 175.165 174.900 0.025 0.000 1.538 96 G CA 0.175 45.294 45.100 0.031 0.000 1.040 96 G HN 1.779 nan 8.290 nan 0.000 0.427 97 V N -1.197 118.682 119.914 -0.059 0.000 2.446 97 V HA 0.670 4.789 4.120 -0.001 0.000 0.276 97 V C 0.305 176.446 176.094 0.079 0.000 1.030 97 V CA 0.046 62.319 62.300 -0.046 0.000 1.033 97 V CB -0.443 31.276 31.823 -0.173 0.000 0.993 97 V HN 1.220 nan 8.190 nan 0.000 0.477 98 F N 2.077 122.054 119.950 0.046 0.000 2.246 98 F HA -0.077 4.449 4.527 -0.001 0.000 0.443 98 F C 0.902 176.726 175.800 0.040 0.000 1.179 98 F CA 0.474 58.491 58.000 0.029 0.000 1.797 98 F CB -2.090 36.919 39.000 0.015 0.000 2.473 98 F HN 0.731 nan 8.300 nan 0.000 0.637 99 T N -0.579 114.096 114.554 0.203 0.000 3.092 99 T HA 0.278 4.628 4.350 -0.001 0.000 0.258 99 T C 0.722 175.484 174.700 0.103 0.000 1.031 99 T CA 1.132 63.315 62.100 0.139 0.000 0.925 99 T CB -0.004 68.928 68.868 0.107 0.000 1.036 99 T HN 0.590 nan 8.240 nan 0.000 0.544 100 T N -1.692 112.916 114.554 0.089 0.000 2.908 100 T HA 0.507 4.857 4.350 -0.001 0.000 0.290 100 T C 1.411 176.136 174.700 0.042 0.000 1.034 100 T CA -0.789 61.346 62.100 0.058 0.000 1.010 100 T CB 1.100 69.996 68.868 0.046 0.000 1.068 100 T HN 0.027 nan 8.240 nan 0.000 0.481 101 I N 0.908 121.499 120.570 0.035 0.000 2.141 101 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 101 I C 2.673 178.788 176.117 -0.003 0.000 1.035 101 I CA 2.544 63.855 61.300 0.017 0.000 1.302 101 I CB -0.219 37.787 38.000 0.009 0.000 1.006 101 I HN 0.972 nan 8.210 nan 0.000 0.413 102 E N 1.304 121.504 120.200 -0.000 0.000 2.049 102 E HA -0.289 4.061 4.350 -0.001 0.000 0.198 102 E C 2.010 178.600 176.600 -0.016 0.000 1.007 102 E CA 1.982 58.381 56.400 -0.001 0.000 0.809 102 E CB -0.118 29.585 29.700 0.006 0.000 0.749 102 E HN 0.241 nan 8.360 nan 0.000 0.450 103 K N -0.055 120.329 120.400 -0.027 0.000 2.057 103 K HA 0.012 4.331 4.320 -0.001 0.000 0.207 103 K C 1.972 178.465 176.600 -0.178 0.000 1.049 103 K CA 1.637 57.868 56.287 -0.093 0.000 0.931 103 K CB -0.432 32.078 32.500 0.016 0.000 0.714 103 K HN 0.297 nan 8.250 nan 0.000 0.440 104 A N 0.329 123.104 122.820 -0.075 0.000 1.871 104 A HA -0.069 4.251 4.320 -0.001 0.000 0.211 104 A C 2.082 179.661 177.584 -0.007 0.000 1.207 104 A CA 1.310 53.280 52.037 -0.112 0.000 0.620 104 A CB -0.897 18.143 19.000 0.067 0.000 0.860 104 A HN 0.294 nan 8.150 nan 0.000 0.450 105 S N 1.283 116.996 115.700 0.022 0.000 2.425 105 S HA -0.379 4.090 4.470 -0.001 0.000 0.256 105 S C 2.131 176.940 174.600 0.349 0.000 1.101 105 S CA 2.518 60.709 58.200 -0.015 0.000 1.188 105 S CB -1.473 61.625 63.200 -0.170 0.000 1.085 105 S HN 1.504 nan 8.310 nan 0.000 0.439 106 A N 2.974 125.964 122.820 0.282 0.000 2.004 106 A HA -0.416 3.903 4.320 -0.001 0.000 0.229 106 A C 1.943 179.679 177.584 0.254 0.000 1.455 106 A CA 2.565 54.726 52.037 0.207 0.000 0.709 106 A CB -1.792 17.104 19.000 -0.173 0.000 0.835 106 A HN 0.757 nan 8.150 nan 0.000 0.514 107 H N -0.497 118.722 119.070 0.249 0.000 2.260 107 H HA -0.274 4.281 4.556 -0.001 0.000 0.288 107 H C 2.013 177.519 175.328 0.297 0.000 1.094 107 H CA 2.398 58.614 56.048 0.280 0.000 1.197 107 H CB -1.370 28.566 29.762 0.290 0.000 1.346 107 H HN 0.823 nan 8.280 nan 0.000 0.486 108 F N 1.480 121.558 119.950 0.212 0.000 2.100 108 F HA -0.364 4.162 4.527 -0.001 0.000 0.293 108 F C 2.384 178.239 175.800 0.091 0.000 1.137 108 F CA 2.041 60.116 58.000 0.124 0.000 1.252 108 F CB -1.480 37.558 39.000 0.063 0.000 0.934 108 F HN 0.078 nan 8.300 nan 0.000 0.524 109 K N 0.835 120.758 120.400 -0.795 0.000 2.195 109 K HA -0.319 4.000 4.320 -0.001 0.000 0.216 109 K C 2.223 178.667 176.600 -0.259 0.000 1.039 109 K CA 2.479 58.347 56.287 -0.698 0.000 0.940 109 K CB -1.286 30.818 32.500 -0.661 0.000 0.778 109 K HN 0.652 nan 8.250 nan 0.000 0.475 110 G N -0.697 108.024 108.800 -0.132 0.000 2.414 110 G HA2 0.114 4.073 3.960 -0.001 0.000 0.215 110 G HA3 0.114 4.073 3.960 -0.001 0.000 0.215 110 G C 0.537 175.416 174.900 -0.036 0.000 1.188 110 G CA 0.840 45.888 45.100 -0.086 0.000 0.783 110 G HN 0.707 nan 8.290 nan 0.000 0.537 111 G N -1.783 107.055 108.800 0.064 0.000 2.177 111 G HA2 0.599 4.559 3.960 -0.001 0.000 0.202 111 G HA3 0.599 4.559 3.960 -0.001 0.000 0.202 111 G C -0.571 174.473 174.900 0.239 0.000 1.581 111 G CA 0.356 45.521 45.100 0.108 0.000 0.983 111 G HN 1.443 nan 8.290 nan 0.000 0.689 112 A N 2.178 125.131 122.820 0.221 0.000 5.993 112 A HA 0.929 5.248 4.320 -0.001 0.000 0.146 112 A C 0.449 178.052 177.584 0.032 0.000 0.931 112 A CA 0.902 53.045 52.037 0.177 0.000 1.254 112 A CB -0.068 19.056 19.000 0.208 0.000 2.393 112 A HN 1.376 nan 8.150 nan 0.000 1.132 113 K N -2.023 118.334 120.400 -0.072 0.000 2.159 113 K HA 0.050 4.369 4.320 -0.001 0.000 0.154 113 K C -0.981 175.497 176.600 -0.204 0.000 2.479 113 K CA 0.516 56.736 56.287 -0.113 0.000 1.260 113 K CB 0.075 32.495 32.500 -0.133 0.000 2.751 113 K HN 0.569 nan 8.250 nan 0.000 0.414 114 K N 2.004 122.195 120.400 -0.349 0.000 2.316 114 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 114 K C -0.565 175.889 176.600 -0.244 0.000 0.934 114 K CA -0.760 55.293 56.287 -0.390 0.000 0.802 114 K CB 2.898 34.864 32.500 -0.890 0.000 1.171 114 K HN -0.025 nan 8.250 nan 0.000 0.426 115 V N 0.191 120.058 119.914 -0.079 0.000 3.087 115 V HA 0.539 4.659 4.120 -0.001 0.000 0.306 115 V C -1.061 175.075 176.094 0.070 0.000 1.187 115 V CA -1.115 61.188 62.300 0.006 0.000 0.999 115 V CB 2.162 34.037 31.823 0.087 0.000 1.049 115 V HN 0.691 nan 8.190 nan 0.000 0.431 116 V N 2.151 122.117 119.914 0.087 0.000 2.808 116 V HA 0.694 4.813 4.120 -0.001 0.000 0.308 116 V C -1.188 174.983 176.094 0.129 0.000 1.099 116 V CA -0.513 61.843 62.300 0.093 0.000 0.920 116 V CB 1.989 33.843 31.823 0.050 0.000 1.014 116 V HN 0.754 nan 8.190 nan 0.000 0.425 117 I N 5.784 126.438 120.570 0.140 0.000 2.316 117 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 117 I C 1.439 177.665 176.117 0.182 0.000 1.107 117 I CA 0.142 61.537 61.300 0.158 0.000 1.219 117 I CB 1.544 39.629 38.000 0.142 0.000 1.455 117 I HN 0.876 nan 8.210 nan 0.000 0.498 118 S N 4.030 119.855 115.700 0.208 0.000 2.889 118 S HA 0.254 4.724 4.470 -0.001 0.000 0.235 118 S C 0.523 175.308 174.600 0.309 0.000 0.978 118 S CA 0.139 58.534 58.200 0.325 0.000 1.010 118 S CB -0.382 63.023 63.200 0.341 0.000 0.799 118 S HN 0.646 nan 8.310 nan 0.000 0.534 119 A N 1.143 124.086 122.820 0.205 0.000 2.593 119 A HA 0.854 5.173 4.320 -0.001 0.000 0.290 119 A C -3.126 174.517 177.584 0.099 0.000 1.126 119 A CA -2.063 50.041 52.037 0.111 0.000 0.695 119 A CB 0.878 19.935 19.000 0.096 0.000 1.290 119 A HN 0.335 nan 8.150 nan 0.000 0.414 120 P HA 0.439 nan 4.420 nan 0.000 0.274 120 P C -0.348 176.979 177.300 0.046 0.000 1.237 120 P CA -0.035 63.089 63.100 0.039 0.000 0.793 120 P CB 1.207 32.914 31.700 0.011 0.000 0.977 121 S N -0.399 115.323 115.700 0.036 0.000 2.704 121 S HA 0.755 5.225 4.470 -0.001 0.000 0.296 121 S C 0.574 175.184 174.600 0.018 0.000 1.138 121 S CA -0.316 57.907 58.200 0.039 0.000 0.875 121 S CB 1.416 64.648 63.200 0.052 0.000 1.151 121 S HN 0.448 nan 8.310 nan 0.000 0.500 122 A N 0.242 123.074 122.820 0.020 0.000 2.035 122 A HA 0.198 4.518 4.320 -0.001 0.000 0.208 122 A C 1.333 178.919 177.584 0.003 0.000 1.206 122 A CA 0.781 52.823 52.037 0.008 0.000 0.773 122 A CB -0.327 18.680 19.000 0.011 0.000 0.878 122 A HN 0.894 nan 8.150 nan 0.000 0.469 123 D N -0.739 119.667 120.400 0.010 0.000 2.469 123 D HA 0.295 4.934 4.640 -0.001 0.000 0.240 123 D C 0.871 177.180 176.300 0.015 0.000 1.087 123 D CA 0.633 54.638 54.000 0.008 0.000 0.876 123 D CB -0.103 40.703 40.800 0.010 0.000 1.160 123 D HN 0.269 nan 8.370 nan 0.000 0.497 124 A N 2.054 124.892 122.820 0.030 0.000 2.388 124 A HA 0.468 4.788 4.320 -0.001 0.000 0.257 124 A C -2.357 175.245 177.584 0.030 0.000 1.095 124 A CA -1.001 51.068 52.037 0.052 0.000 0.791 124 A CB 0.152 19.198 19.000 0.077 0.000 1.029 124 A HN -0.095 nan 8.150 nan 0.000 0.489 125 P HA 0.084 nan 4.420 nan 0.000 0.270 125 P C -0.424 176.786 177.300 -0.149 0.000 1.216 125 P CA 0.515 63.563 63.100 -0.088 0.000 0.788 125 P CB 0.259 32.001 31.700 0.071 0.000 0.883 126 M N 1.974 121.326 119.600 -0.414 0.000 2.060 126 M HA 0.404 4.883 4.480 -0.001 0.000 0.275 126 M C -1.762 174.272 176.300 -0.444 0.000 0.919 126 M CA -0.084 55.068 55.300 -0.247 0.000 0.970 126 M CB 0.431 32.943 32.600 -0.147 0.000 1.670 126 M HN 0.055 nan 8.290 nan 0.000 0.440 127 F N 3.494 123.442 119.950 -0.004 0.000 2.436 127 F HA 0.721 5.247 4.527 -0.001 0.000 0.340 127 F C -0.226 175.540 175.800 -0.057 0.000 1.113 127 F CA -0.761 57.211 58.000 -0.047 0.000 1.022 127 F CB 1.501 40.446 39.000 -0.092 0.000 1.128 127 F HN 0.141 nan 8.300 nan 0.000 0.466 128 V N 2.462 122.422 119.914 0.077 0.000 2.815 128 V HA 0.191 4.310 4.120 -0.001 0.000 0.314 128 V C 0.438 176.494 176.094 -0.064 0.000 1.064 128 V CA -0.668 61.639 62.300 0.011 0.000 0.952 128 V CB 1.977 33.793 31.823 -0.012 0.000 1.020 128 V HN 1.071 nan 8.190 nan 0.000 0.439 129 C N 2.788 122.013 119.300 -0.126 0.000 2.504 129 C HA -0.062 4.398 4.460 -0.001 0.000 0.285 129 C C 2.704 177.410 174.990 -0.473 0.000 1.225 129 C CA 1.626 60.458 59.018 -0.310 0.000 1.755 129 C CB -1.375 26.204 27.740 -0.269 0.000 2.065 129 C HN 1.184 nan 8.230 nan 0.000 0.452 130 G N 0.139 108.595 108.800 -0.574 0.000 2.855 130 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.227 130 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.227 130 G C 1.681 176.438 174.900 -0.239 0.000 1.245 130 G CA 2.594 47.440 45.100 -0.422 0.000 0.781 130 G HN 0.811 nan 8.290 nan 0.000 0.666 131 V N 1.551 121.387 119.914 -0.131 0.000 2.878 131 V HA -0.031 4.088 4.120 -0.001 0.000 0.250 131 V C 2.343 178.450 176.094 0.023 0.000 1.075 131 V CA 1.682 63.949 62.300 -0.055 0.000 1.096 131 V CB -0.791 31.011 31.823 -0.034 0.000 0.724 131 V HN 0.756 nan 8.190 nan 0.000 0.467 132 N N 1.829 120.571 118.700 0.070 0.000 2.100 132 N HA -0.330 4.409 4.740 -0.001 0.000 0.199 132 N C 1.584 177.295 175.510 0.334 0.000 1.017 132 N CA 3.031 56.336 53.050 0.425 0.000 0.890 132 N CB -0.958 37.736 38.487 0.344 0.000 1.080 132 N HN 0.523 nan 8.380 nan 0.000 0.525 133 L N -0.419 120.762 121.223 -0.070 0.000 3.329 133 L HA -0.426 3.914 4.340 -0.001 0.000 0.223 133 L C 2.513 179.422 176.870 0.065 0.000 3.207 133 L CA 2.180 56.912 54.840 -0.180 0.000 1.241 133 L CB -1.448 40.516 42.059 -0.158 0.000 2.511 133 L HN 0.464 nan 8.230 nan 0.000 0.489 134 E N 0.572 120.836 120.200 0.108 0.000 2.048 134 E HA -0.291 4.059 4.350 -0.001 0.000 0.202 134 E C 1.839 178.545 176.600 0.177 0.000 1.021 134 E CA 2.252 58.728 56.400 0.126 0.000 0.825 134 E CB -0.333 29.416 29.700 0.081 0.000 0.756 134 E HN 0.371 nan 8.360 nan 0.000 0.454 135 K N -0.930 119.609 120.400 0.231 0.000 2.296 135 K HA -0.253 4.067 4.320 -0.001 0.000 0.206 135 K C 0.117 176.985 176.600 0.448 0.000 1.042 135 K CA 1.510 57.993 56.287 0.326 0.000 0.934 135 K CB -0.603 32.098 32.500 0.334 0.000 0.727 135 K HN 0.366 nan 8.250 nan 0.000 0.480 136 Y N 0.408 120.837 120.300 0.215 0.000 2.320 136 Y HA 0.396 4.946 4.550 -0.001 0.000 0.334 136 Y C -0.776 175.090 175.900 -0.058 0.000 1.055 136 Y CA -0.176 57.829 58.100 -0.158 0.000 1.143 136 Y CB 1.267 39.086 38.460 -1.068 0.000 1.193 136 Y HN 0.043 nan 8.280 nan 0.000 0.477 137 S N 3.920 118.957 115.700 -1.105 0.000 2.615 137 S HA 0.189 4.658 4.470 -0.001 0.000 0.269 137 S C -0.082 173.986 174.600 -0.886 0.000 1.161 137 S CA -1.159 56.554 58.200 -0.812 0.000 0.817 137 S CB 1.693 64.714 63.200 -0.299 0.000 1.131 137 S HN 0.716 nan 8.310 nan 0.000 0.467 138 K N 0.947 121.082 120.400 -0.441 0.000 2.521 138 K HA -0.204 4.115 4.320 -0.001 0.000 0.198 138 K C 0.702 177.216 176.600 -0.143 0.000 1.046 138 K CA 1.472 57.635 56.287 -0.207 0.000 0.931 138 K CB -0.310 32.133 32.500 -0.094 0.000 0.764 138 K HN 0.573 nan 8.250 nan 0.000 0.487 139 D N 1.063 121.367 120.400 -0.160 0.000 2.349 139 D HA -0.029 4.610 4.640 -0.001 0.000 0.224 139 D C -0.184 176.087 176.300 -0.049 0.000 1.029 139 D CA 0.089 54.041 54.000 -0.081 0.000 0.879 139 D CB 0.207 40.965 40.800 -0.069 0.000 0.906 139 D HN 0.272 nan 8.370 nan 0.000 0.528 140 M N 0.360 119.926 119.600 -0.058 0.000 2.066 140 M HA 0.214 4.693 4.480 -0.001 0.000 0.340 140 M C 1.186 177.560 176.300 0.124 0.000 1.053 140 M CA -0.481 54.859 55.300 0.066 0.000 0.983 140 M CB 1.892 34.597 32.600 0.175 0.000 1.520 140 M HN -0.275 nan 8.290 nan 0.000 0.428 141 T N -1.215 113.381 114.554 0.070 0.000 3.046 141 T HA 0.100 4.450 4.350 -0.001 0.000 0.242 141 T C 0.793 175.518 174.700 0.042 0.000 1.018 141 T CA 0.141 62.255 62.100 0.025 0.000 1.131 141 T CB 0.240 69.083 68.868 -0.041 0.000 0.904 141 T HN 0.479 nan 8.240 nan 0.000 0.459 142 V N 3.238 123.189 119.914 0.062 0.000 2.611 142 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 142 V C 0.255 176.423 176.094 0.123 0.000 1.118 142 V CA -0.930 61.418 62.300 0.079 0.000 1.334 142 V CB -0.092 31.759 31.823 0.047 0.000 1.555 142 V HN 0.489 nan 8.190 nan 0.000 0.594 143 V N 3.540 123.556 119.914 0.170 0.000 2.901 143 V HA 0.383 4.502 4.120 -0.001 0.000 0.307 143 V C 0.479 176.686 176.094 0.189 0.000 1.084 143 V CA 1.254 63.697 62.300 0.238 0.000 1.184 143 V CB 1.766 33.751 31.823 0.271 0.000 0.941 143 V HN 0.815 nan 8.190 nan 0.000 0.493 144 S N 4.144 119.970 115.700 0.209 0.000 2.568 144 S HA 0.493 4.962 4.470 -0.001 0.000 0.302 144 S C -0.347 174.362 174.600 0.181 0.000 1.082 144 S CA -0.438 57.859 58.200 0.161 0.000 1.009 144 S CB 1.135 64.401 63.200 0.110 0.000 1.069 144 S HN 1.007 nan 8.310 nan 0.000 0.500 145 N N 2.275 121.075 118.700 0.167 0.000 2.765 145 N HA 0.485 5.225 4.740 -0.001 0.000 0.277 145 N C -0.168 175.487 175.510 0.241 0.000 1.750 145 N CA -0.301 52.852 53.050 0.173 0.000 0.827 145 N CB 0.535 39.089 38.487 0.112 0.000 1.200 145 N HN 0.959 nan 8.380 nan 0.000 0.494 146 A N 1.099 124.017 122.820 0.162 0.000 2.607 146 A HA -0.121 4.198 4.320 -0.001 0.000 0.226 146 A C 1.083 178.812 177.584 0.241 0.000 1.528 146 A CA 1.014 53.132 52.037 0.135 0.000 1.519 146 A CB -0.350 18.692 19.000 0.071 0.000 1.095 146 A HN 0.799 nan 8.150 nan 0.000 0.500 147 S N 1.271 116.983 115.700 0.021 0.000 2.647 147 S HA 0.106 4.575 4.470 -0.001 0.000 0.251 147 S C 1.788 176.290 174.600 -0.164 0.000 1.320 147 S CA 0.342 58.378 58.200 -0.272 0.000 0.968 147 S CB -0.603 62.510 63.200 -0.146 0.000 1.005 147 S HN 2.166 nan 8.310 nan 0.000 0.576 148 C N 0.094 119.262 119.300 -0.220 0.000 2.440 148 C HA -0.030 4.429 4.460 -0.001 0.000 0.282 148 C C 2.704 177.579 174.990 -0.193 0.000 1.223 148 C CA 1.610 60.629 59.018 0.002 0.000 1.744 148 C CB -2.418 25.501 27.740 0.299 0.000 2.061 148 C HN 0.896 nan 8.230 nan 0.000 0.456 149 T N 0.753 115.206 114.554 -0.168 0.000 2.580 149 T HA -0.198 4.151 4.350 -0.001 0.000 0.265 149 T C 1.847 176.363 174.700 -0.307 0.000 1.063 149 T CA 2.661 64.552 62.100 -0.348 0.000 1.170 149 T CB -1.304 67.573 68.868 0.014 0.000 0.863 149 T HN 0.710 nan 8.240 nan 0.000 0.418 150 T N 1.641 116.112 114.554 -0.138 0.000 2.620 150 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 150 T C 2.039 176.693 174.700 -0.077 0.000 1.044 150 T CA 2.038 64.089 62.100 -0.083 0.000 1.161 150 T CB -0.731 68.118 68.868 -0.031 0.000 0.862 150 T HN 0.432 nan 8.240 nan 0.000 0.438 151 N N -0.405 118.265 118.700 -0.050 0.000 2.104 151 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 151 N C 2.059 177.523 175.510 -0.076 0.000 1.024 151 N CA 1.358 54.411 53.050 0.005 0.000 0.853 151 N CB -0.419 38.155 38.487 0.145 0.000 1.008 151 N HN 0.402 nan 8.380 nan 0.000 0.424 152 C N -0.051 119.097 119.300 -0.253 0.000 2.422 152 C HA 0.077 4.537 4.460 -0.001 0.000 0.279 152 C C 2.309 177.223 174.990 -0.128 0.000 1.305 152 C CA 0.386 59.235 59.018 -0.282 0.000 1.757 152 C CB -1.205 26.120 27.740 -0.691 0.000 1.962 152 C HN 0.443 nan 8.230 nan 0.000 0.499 153 L N 0.176 121.331 121.223 -0.113 0.000 2.185 153 L HA 0.185 4.525 4.340 -0.001 0.000 0.198 153 L C 2.794 179.652 176.870 -0.019 0.000 1.079 153 L CA 1.241 56.052 54.840 -0.048 0.000 0.780 153 L CB -0.977 41.047 42.059 -0.059 0.000 0.955 153 L HN 0.357 nan 8.230 nan 0.000 0.462 154 A N 1.163 123.964 122.820 -0.031 0.000 2.033 154 A HA -0.338 3.982 4.320 -0.001 0.000 0.282 154 A C -0.365 177.218 177.584 -0.003 0.000 2.983 154 A CA 3.124 55.148 52.037 -0.023 0.000 0.987 154 A CB -2.772 16.213 19.000 -0.026 0.000 0.716 154 A HN 0.377 nan 8.150 nan 0.000 0.495 155 P HA -0.110 nan 4.420 nan 0.000 0.214 155 P C 1.821 179.152 177.300 0.051 0.000 1.163 155 P CA 1.654 64.775 63.100 0.034 0.000 0.889 155 P CB -0.343 31.396 31.700 0.066 0.000 0.790 156 V N -0.120 119.838 119.914 0.072 0.000 2.255 156 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 156 V C 2.424 178.571 176.094 0.090 0.000 1.051 156 V CA 2.533 64.897 62.300 0.107 0.000 1.018 156 V CB -1.531 30.372 31.823 0.134 0.000 0.641 156 V HN 0.086 nan 8.190 nan 0.000 0.445 157 A N -0.611 122.247 122.820 0.064 0.000 1.845 157 A HA -0.305 4.015 4.320 -0.001 0.000 0.215 157 A C 2.240 179.875 177.584 0.086 0.000 1.195 157 A CA 2.392 54.468 52.037 0.065 0.000 0.616 157 A CB -0.725 18.289 19.000 0.023 0.000 0.832 157 A HN 0.551 nan 8.150 nan 0.000 0.443 158 K N -0.463 119.972 120.400 0.058 0.000 2.071 158 K HA -0.225 4.094 4.320 -0.001 0.000 0.217 158 K C 1.764 178.406 176.600 0.069 0.000 1.054 158 K CA 2.464 58.788 56.287 0.061 0.000 0.937 158 K CB -0.534 31.979 32.500 0.021 0.000 0.719 158 K HN 0.286 nan 8.250 nan 0.000 0.454 159 V N 1.175 121.120 119.914 0.050 0.000 2.216 159 V HA -0.288 3.832 4.120 -0.001 0.000 0.242 159 V C 2.396 178.544 176.094 0.090 0.000 1.042 159 V CA 2.042 64.362 62.300 0.034 0.000 0.991 159 V CB -0.758 31.069 31.823 0.008 0.000 0.633 159 V HN 0.348 nan 8.190 nan 0.000 0.449 160 L N -0.457 120.851 121.223 0.142 0.000 2.017 160 L HA -0.355 3.984 4.340 -0.001 0.000 0.234 160 L C 2.562 179.580 176.870 0.247 0.000 1.097 160 L CA 2.708 57.688 54.840 0.233 0.000 0.816 160 L CB -1.035 41.132 42.059 0.179 0.000 0.914 160 L HN 0.577 nan 8.230 nan 0.000 0.444 161 H N 0.212 119.343 119.070 0.101 0.000 3.199 161 H HA -0.274 4.281 4.556 -0.001 0.000 0.301 161 H C 2.075 177.429 175.328 0.042 0.000 1.003 161 H CA 2.400 58.492 56.048 0.072 0.000 1.011 161 H CB -0.609 29.175 29.762 0.038 0.000 1.610 161 H HN 0.436 nan 8.280 nan 0.000 0.910 162 E N -0.468 119.665 120.200 -0.112 0.000 2.332 162 E HA -0.451 3.898 4.350 -0.001 0.000 0.243 162 E C 2.036 178.486 176.600 -0.250 0.000 1.088 162 E CA 2.057 58.325 56.400 -0.220 0.000 1.048 162 E CB -0.790 28.892 29.700 -0.030 0.000 0.911 162 E HN 0.584 nan 8.360 nan 0.000 0.487 163 N N -0.757 117.840 118.700 -0.171 0.000 2.459 163 N HA -0.055 4.684 4.740 -0.001 0.000 0.181 163 N C 0.513 175.762 175.510 -0.435 0.000 1.046 163 N CA 1.215 54.083 53.050 -0.303 0.000 0.904 163 N CB 0.166 38.510 38.487 -0.238 0.000 0.964 163 N HN 0.328 nan 8.380 nan 0.000 0.444 164 F N -1.531 118.370 119.950 -0.082 0.000 2.995 164 F HA 0.206 4.733 4.527 -0.001 0.000 0.382 164 F C 1.214 176.988 175.800 -0.044 0.000 1.019 164 F CA -0.185 57.787 58.000 -0.046 0.000 1.078 164 F CB 0.721 39.711 39.000 -0.016 0.000 1.192 164 F HN -0.127 nan 8.300 nan 0.000 0.553 165 E N 0.608 120.848 120.200 0.068 0.000 3.992 165 E HA -0.224 4.125 4.350 -0.001 0.000 0.154 165 E C -0.042 176.715 176.600 0.262 0.000 0.752 165 E CA 0.823 57.189 56.400 -0.056 0.000 2.804 165 E CB -0.976 28.717 29.700 -0.013 0.000 1.423 165 E HN 0.122 nan 8.360 nan 0.000 0.692 166 I N 0.248 120.970 120.570 0.252 0.000 8.479 166 I HA -0.275 3.894 4.170 -0.001 0.000 0.126 166 I C 1.030 177.272 176.117 0.208 0.000 1.851 166 I CA 0.956 62.401 61.300 0.242 0.000 2.049 166 I CB -0.927 37.211 38.000 0.230 0.000 3.827 166 I HN 0.323 nan 8.210 nan 0.000 0.173 167 V N 3.075 123.073 119.914 0.140 0.000 2.939 167 V HA 0.358 4.477 4.120 -0.001 0.000 0.228 167 V C 0.669 176.810 176.094 0.079 0.000 1.162 167 V CA 1.238 63.601 62.300 0.104 0.000 1.222 167 V CB 0.772 32.650 31.823 0.092 0.000 1.053 167 V HN 0.769 nan 8.190 nan 0.000 0.504 168 E N 0.681 120.935 120.200 0.090 0.000 2.248 168 E HA 0.736 5.085 4.350 -0.001 0.000 0.267 168 E C -0.443 176.222 176.600 0.108 0.000 0.877 168 E CA -0.485 55.963 56.400 0.082 0.000 0.759 168 E CB 2.077 31.820 29.700 0.072 0.000 1.182 168 E HN 0.636 nan 8.360 nan 0.000 0.418 169 G N 2.104 110.952 108.800 0.080 0.000 2.696 169 G HA2 0.607 4.566 3.960 -0.001 0.000 0.295 169 G HA3 0.607 4.566 3.960 -0.001 0.000 0.295 169 G C -1.315 173.608 174.900 0.039 0.000 1.398 169 G CA -0.746 44.393 45.100 0.065 0.000 0.920 169 G HN 0.402 nan 8.290 nan 0.000 0.492 170 L N 0.981 122.217 121.223 0.022 0.000 2.350 170 L HA 0.792 5.132 4.340 -0.001 0.000 0.260 170 L C -0.174 176.684 176.870 -0.019 0.000 1.015 170 L CA -1.017 53.826 54.840 0.004 0.000 0.821 170 L CB 2.695 44.766 42.059 0.020 0.000 1.370 170 L HN 0.669 nan 8.230 nan 0.000 0.416 171 M N 0.406 119.988 119.600 -0.030 0.000 2.484 171 M HA 0.528 5.007 4.480 -0.001 0.000 0.289 171 M C -1.819 174.449 176.300 -0.054 0.000 1.206 171 M CA -0.191 55.087 55.300 -0.037 0.000 0.892 171 M CB 2.592 35.175 32.600 -0.027 0.000 1.712 171 M HN 0.468 nan 8.290 nan 0.000 0.462 172 T N 2.213 116.739 114.554 -0.046 0.000 2.786 172 T HA 0.435 4.785 4.350 -0.001 0.000 0.283 172 T C -0.819 173.873 174.700 -0.013 0.000 0.992 172 T CA -0.206 61.857 62.100 -0.063 0.000 0.954 172 T CB 1.306 70.161 68.868 -0.021 0.000 0.934 172 T HN 0.701 nan 8.240 nan 0.000 0.440 173 T N 2.899 117.441 114.554 -0.020 0.000 2.794 173 T HA 0.486 4.836 4.350 -0.001 0.000 0.280 173 T C -0.229 174.525 174.700 0.089 0.000 0.987 173 T CA -0.606 61.546 62.100 0.087 0.000 0.993 173 T CB 0.386 69.351 68.868 0.162 0.000 0.939 173 T HN 0.324 nan 8.240 nan 0.000 0.449 174 V N 6.159 126.151 119.914 0.129 0.000 2.192 174 V HA 0.299 4.419 4.120 -0.001 0.000 0.264 174 V C 0.436 176.601 176.094 0.118 0.000 1.155 174 V CA -0.895 61.505 62.300 0.166 0.000 1.005 174 V CB -1.055 30.848 31.823 0.134 0.000 1.201 174 V HN 0.908 nan 8.190 nan 0.000 0.468 175 H N 2.203 121.293 119.070 0.033 0.000 2.671 175 H HA 0.636 5.192 4.556 -0.001 0.000 0.372 175 H C 0.388 175.722 175.328 0.010 0.000 1.227 175 H CA 0.972 57.010 56.048 -0.017 0.000 1.426 175 H CB 1.192 30.962 29.762 0.013 0.000 1.480 175 H HN 0.724 nan 8.280 nan 0.000 0.611 176 A N 2.246 124.980 122.820 -0.144 0.000 2.355 176 A HA 0.518 4.838 4.320 -0.001 0.000 0.324 176 A C -0.308 177.272 177.584 -0.007 0.000 1.117 176 A CA -0.387 51.608 52.037 -0.069 0.000 0.785 176 A CB 0.529 19.433 19.000 -0.160 0.000 1.254 176 A HN 0.781 nan 8.150 nan 0.000 0.453 177 V N 0.235 120.174 119.914 0.040 0.000 3.230 177 V HA 0.435 4.554 4.120 -0.001 0.000 0.302 177 V C 0.533 176.677 176.094 0.085 0.000 1.158 177 V CA 0.654 63.000 62.300 0.077 0.000 1.279 177 V CB 0.001 31.853 31.823 0.050 0.000 0.983 177 V HN 1.430 nan 8.190 nan 0.000 0.506 178 T N -0.148 114.470 114.554 0.106 0.000 2.908 178 T HA 0.750 5.099 4.350 -0.001 0.000 0.290 178 T C 0.995 175.739 174.700 0.074 0.000 1.034 178 T CA -0.191 61.973 62.100 0.106 0.000 1.010 178 T CB 1.746 70.678 68.868 0.108 0.000 1.068 178 T HN 1.601 nan 8.240 nan 0.000 0.481 179 A N 1.978 124.842 122.820 0.073 0.000 1.896 179 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 179 A C 2.475 180.087 177.584 0.047 0.000 1.206 179 A CA 3.242 55.314 52.037 0.058 0.000 0.647 179 A CB -1.925 17.109 19.000 0.057 0.000 0.828 179 A HN 1.203 nan 8.150 nan 0.000 0.455 180 T N -1.221 113.360 114.554 0.046 0.000 2.571 180 T HA -0.178 4.172 4.350 -0.001 0.000 0.255 180 T C 1.081 175.803 174.700 0.038 0.000 1.100 180 T CA 1.293 63.415 62.100 0.037 0.000 1.199 180 T CB -0.639 68.250 68.868 0.035 0.000 0.870 180 T HN 0.533 nan 8.240 nan 0.000 0.399 181 Q N 2.282 122.110 119.800 0.046 0.000 3.651 181 Q HA -0.112 4.228 4.340 -0.001 0.000 0.350 181 Q C -0.526 175.495 176.000 0.035 0.000 1.182 181 Q CA 0.084 55.914 55.803 0.045 0.000 1.149 181 Q CB -0.016 28.757 28.738 0.059 0.000 1.015 181 Q HN 0.439 nan 8.270 nan 0.000 0.445 182 K N 1.260 121.676 120.400 0.026 0.000 2.547 182 K HA -0.110 4.210 4.320 -0.001 0.000 0.275 182 K C 1.041 177.651 176.600 0.016 0.000 1.001 182 K CA 0.853 57.150 56.287 0.016 0.000 1.111 182 K CB -0.156 32.349 32.500 0.008 0.000 0.832 182 K HN 0.535 nan 8.250 nan 0.000 0.485 183 T N -1.704 112.858 114.554 0.013 0.000 3.434 183 T HA 0.211 4.561 4.350 -0.001 0.000 0.249 183 T C 0.516 175.219 174.700 0.005 0.000 1.050 183 T CA -0.500 61.607 62.100 0.011 0.000 0.952 183 T CB -0.173 68.700 68.868 0.010 0.000 1.046 183 T HN 0.311 nan 8.240 nan 0.000 0.590 184 V N 1.337 121.253 119.914 0.002 0.000 5.560 184 V HA 0.091 4.211 4.120 -0.001 0.000 0.292 184 V C -0.879 175.209 176.094 -0.010 0.000 1.065 184 V CA -0.669 61.629 62.300 -0.004 0.000 1.707 184 V CB -0.283 31.537 31.823 -0.005 0.000 0.177 184 V HN 0.686 nan 8.190 nan 0.000 0.444 185 D N 1.291 121.686 120.400 -0.008 0.000 7.980 185 D HA 0.032 4.672 4.640 -0.001 0.000 0.340 185 D C 0.365 176.649 176.300 -0.028 0.000 2.772 185 D CA 2.402 56.390 54.000 -0.019 0.000 1.761 185 D CB 0.133 40.917 40.800 -0.025 0.000 1.180 185 D HN 1.689 nan 8.370 nan 0.000 1.248 186 G N -0.780 107.990 108.800 -0.051 0.000 2.384 186 G HA2 0.083 4.042 3.960 -0.001 0.000 0.668 186 G HA3 0.083 4.042 3.960 -0.001 0.000 0.668 186 G C -2.885 171.967 174.900 -0.078 0.000 1.280 186 G CA -0.287 44.775 45.100 -0.063 0.000 0.992 186 G HN 0.529 nan 8.290 nan 0.000 0.512 187 P HA 0.275 nan 4.420 nan 0.000 0.266 187 P C 0.063 177.338 177.300 -0.042 0.000 1.186 187 P CA 0.912 63.964 63.100 -0.081 0.000 0.767 187 P CB 1.198 32.868 31.700 -0.049 0.000 0.820 188 S N 0.955 116.642 115.700 -0.021 0.000 2.795 188 S HA 0.286 4.755 4.470 -0.001 0.000 0.230 188 S C 1.310 176.031 174.600 0.201 0.000 0.749 188 S CA 0.242 58.490 58.200 0.081 0.000 1.066 188 S CB -0.482 62.781 63.200 0.105 0.000 1.466 188 S HN 0.613 nan 8.310 nan 0.000 0.502 189 A N 2.141 125.029 122.820 0.112 0.000 1.968 189 A HA -0.319 4.000 4.320 -0.001 0.000 0.227 189 A C 2.137 179.909 177.584 0.313 0.000 1.381 189 A CA 2.190 54.334 52.037 0.179 0.000 0.697 189 A CB -0.364 18.691 19.000 0.092 0.000 0.836 189 A HN 0.393 nan 8.150 nan 0.000 0.497 190 K N -0.361 120.162 120.400 0.204 0.000 2.063 190 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 190 K C 0.389 177.083 176.600 0.156 0.000 1.039 190 K CA 1.185 57.559 56.287 0.145 0.000 0.957 190 K CB -0.519 32.029 32.500 0.081 0.000 0.764 190 K HN 0.744 nan 8.250 nan 0.000 0.447 191 D N -0.323 120.177 120.400 0.166 0.000 3.168 191 D HA -0.007 4.632 4.640 -0.001 0.000 0.255 191 D C 0.630 177.075 176.300 0.242 0.000 1.314 191 D CA -0.495 53.596 54.000 0.152 0.000 0.900 191 D CB -0.547 40.306 40.800 0.088 0.000 1.072 191 D HN -0.062 nan 8.370 nan 0.000 0.487 192 W N 1.243 122.547 121.300 0.006 0.000 2.275 192 W HA -0.198 4.461 4.660 -0.001 0.000 0.321 192 W C 2.187 178.713 176.519 0.012 0.000 1.269 192 W CA 0.891 58.241 57.345 0.008 0.000 1.274 192 W CB -0.748 28.717 29.460 0.008 0.000 1.141 192 W HN 0.258 nan 8.180 nan 0.000 0.493 193 R N -0.078 120.587 120.500 0.275 0.000 2.323 193 R HA 0.072 4.412 4.340 -0.001 0.000 0.198 193 R C 1.780 178.152 176.300 0.120 0.000 0.988 193 R CA 1.021 57.226 56.100 0.176 0.000 1.041 193 R CB -0.466 29.920 30.300 0.142 0.000 0.926 193 R HN 0.177 nan 8.270 nan 0.000 0.476 194 G N -1.949 106.920 108.800 0.114 0.000 3.079 194 G HA2 0.041 4.000 3.960 -0.001 0.000 0.233 194 G HA3 0.041 4.000 3.960 -0.001 0.000 0.233 194 G C 0.991 175.929 174.900 0.063 0.000 1.062 194 G CA 0.196 45.345 45.100 0.082 0.000 0.809 194 G HN 0.334 nan 8.290 nan 0.000 0.535 195 G N 0.468 109.307 108.800 0.064 0.000 2.494 195 G HA2 0.068 4.028 3.960 -0.001 0.000 0.216 195 G HA3 0.068 4.028 3.960 -0.001 0.000 0.216 195 G C 1.130 176.032 174.900 0.004 0.000 1.140 195 G CA -0.050 45.062 45.100 0.020 0.000 0.801 195 G HN 0.359 nan 8.290 nan 0.000 0.536 196 R N 0.929 121.444 120.500 0.024 0.000 2.822 196 R HA 0.400 4.739 4.340 -0.001 0.000 0.277 196 R C 0.659 176.971 176.300 0.020 0.000 1.102 196 R CA -0.474 55.635 56.100 0.016 0.000 1.207 196 R CB -0.146 30.174 30.300 0.033 0.000 1.139 196 R HN -0.006 nan 8.270 nan 0.000 0.557 197 G N 1.194 110.003 108.800 0.015 0.000 2.439 197 G HA2 0.359 4.319 3.960 -0.001 0.000 0.298 197 G HA3 0.359 4.319 3.960 -0.001 0.000 0.298 197 G C 0.621 175.533 174.900 0.021 0.000 1.044 197 G CA 0.111 45.219 45.100 0.014 0.000 1.168 197 G HN 0.789 nan 8.290 nan 0.000 0.433 198 A N 2.206 125.042 122.820 0.027 0.000 2.298 198 A HA 0.167 4.487 4.320 -0.001 0.000 0.215 198 A C 2.167 179.768 177.584 0.028 0.000 1.193 198 A CA 2.079 54.136 52.037 0.034 0.000 0.697 198 A CB 0.055 19.076 19.000 0.035 0.000 0.774 198 A HN 1.220 nan 8.150 nan 0.000 0.492 199 A N -2.415 120.417 122.820 0.020 0.000 2.340 199 A HA 0.289 4.608 4.320 -0.001 0.000 0.213 199 A C 1.744 179.333 177.584 0.008 0.000 1.299 199 A CA 0.623 52.668 52.037 0.013 0.000 0.994 199 A CB 0.198 19.204 19.000 0.009 0.000 1.132 199 A HN 0.451 nan 8.150 nan 0.000 0.519 200 Q N 0.260 120.065 119.800 0.008 0.000 2.200 200 Q HA 0.143 4.483 4.340 -0.001 0.000 0.197 200 Q C 0.018 176.020 176.000 0.003 0.000 0.953 200 Q CA 0.420 56.225 55.803 0.004 0.000 0.851 200 Q CB 0.162 28.902 28.738 0.004 0.000 0.938 200 Q HN 0.657 nan 8.270 nan 0.000 0.488 201 N N 0.615 119.321 118.700 0.010 0.000 2.487 201 N HA 0.340 5.079 4.740 -0.001 0.000 0.292 201 N C -0.931 174.591 175.510 0.019 0.000 1.108 201 N CA -0.342 52.715 53.050 0.012 0.000 0.956 201 N CB 1.530 40.033 38.487 0.027 0.000 1.176 201 N HN 0.023 nan 8.380 nan 0.000 0.484 202 I N 2.534 123.105 120.570 0.002 0.000 2.312 202 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 202 I C -0.422 175.731 176.117 0.061 0.000 1.031 202 I CA -0.063 61.233 61.300 -0.007 0.000 1.293 202 I CB 0.311 38.236 38.000 -0.125 0.000 1.403 202 I HN 0.331 nan 8.210 nan 0.000 0.484 203 I N 8.626 129.287 120.570 0.151 0.000 2.468 203 I HA 0.341 4.511 4.170 -0.001 0.000 0.285 203 I C -2.214 174.049 176.117 0.243 0.000 1.039 203 I CA -1.841 59.559 61.300 0.168 0.000 1.074 203 I CB 2.069 40.139 38.000 0.117 0.000 1.228 203 I HN 0.262 nan 8.210 nan 0.000 0.436 204 P HA -0.090 nan 4.420 nan 0.000 0.273 204 P C -0.754 176.578 177.300 0.052 0.000 1.237 204 P CA 0.129 63.319 63.100 0.150 0.000 0.813 204 P CB 0.436 32.207 31.700 0.119 0.000 0.930 205 S N -0.109 115.567 115.700 -0.041 0.000 2.545 205 S HA 0.362 4.831 4.470 -0.001 0.000 0.259 205 S C -0.553 173.996 174.600 -0.085 0.000 1.092 205 S CA -0.575 57.595 58.200 -0.051 0.000 1.054 205 S CB -0.203 62.957 63.200 -0.067 0.000 1.146 205 S HN 0.499 nan 8.310 nan 0.000 0.447 206 S N 3.586 119.249 115.700 -0.063 0.000 2.554 206 S HA 0.431 4.900 4.470 -0.001 0.000 0.290 206 S C 0.333 174.885 174.600 -0.079 0.000 1.309 206 S CA 0.535 58.694 58.200 -0.068 0.000 1.047 206 S CB 0.774 63.943 63.200 -0.053 0.000 0.828 206 S HN 1.118 nan 8.310 nan 0.000 0.509 207 T N 0.602 115.109 114.554 -0.078 0.000 2.754 207 T HA 0.660 5.010 4.350 -0.001 0.000 0.296 207 T C -0.467 174.198 174.700 -0.058 0.000 1.205 207 T CA -0.204 61.852 62.100 -0.073 0.000 1.009 207 T CB 1.263 70.085 68.868 -0.077 0.000 1.368 207 T HN 1.261 nan 8.240 nan 0.000 0.509 208 G N 0.719 109.488 108.800 -0.052 0.000 3.039 208 G HA2 0.603 4.562 3.960 -0.001 0.000 0.329 208 G HA3 0.603 4.562 3.960 -0.001 0.000 0.329 208 G C 0.625 175.499 174.900 -0.044 0.000 1.361 208 G CA 0.185 45.259 45.100 -0.045 0.000 1.088 208 G HN 0.919 nan 8.290 nan 0.000 0.501 209 A N 2.223 125.018 122.820 -0.043 0.000 1.935 209 A HA 0.438 4.758 4.320 -0.001 0.000 0.214 209 A C 2.628 180.187 177.584 -0.041 0.000 1.178 209 A CA 1.825 53.837 52.037 -0.041 0.000 0.640 209 A CB -0.327 18.651 19.000 -0.037 0.000 0.825 209 A HN 1.063 nan 8.150 nan 0.000 0.447 210 A N 0.330 123.126 122.820 -0.040 0.000 1.865 210 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 210 A C 1.986 179.545 177.584 -0.042 0.000 1.191 210 A CA 1.861 53.874 52.037 -0.039 0.000 0.623 210 A CB -0.446 18.533 19.000 -0.036 0.000 0.826 210 A HN 0.332 nan 8.150 nan 0.000 0.444 211 K N -0.407 119.968 120.400 -0.041 0.000 2.202 211 K HA -0.160 4.159 4.320 -0.001 0.000 0.227 211 K C 2.125 178.698 176.600 -0.046 0.000 0.856 211 K CA 1.463 57.726 56.287 -0.040 0.000 1.034 211 K CB -1.354 31.124 32.500 -0.036 0.000 0.610 211 K HN 0.411 nan 8.250 nan 0.000 0.718 212 A N 0.602 123.395 122.820 -0.045 0.000 1.930 212 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 212 A C 2.548 180.095 177.584 -0.061 0.000 1.175 212 A CA 1.852 53.856 52.037 -0.053 0.000 0.627 212 A CB -0.683 18.290 19.000 -0.044 0.000 0.815 212 A HN 0.198 nan 8.150 nan 0.000 0.443 213 V N 0.223 120.103 119.914 -0.056 0.000 2.255 213 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 213 V C 2.842 178.894 176.094 -0.071 0.000 1.051 213 V CA 2.030 64.293 62.300 -0.062 0.000 1.018 213 V CB -1.822 29.967 31.823 -0.056 0.000 0.641 213 V HN 0.567 nan 8.190 nan 0.000 0.445 214 G N -0.245 108.516 108.800 -0.065 0.000 2.586 214 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.218 214 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.218 214 G C 1.456 176.314 174.900 -0.070 0.000 1.216 214 G CA 0.989 46.050 45.100 -0.065 0.000 0.786 214 G HN 0.409 nan 8.290 nan 0.000 0.583 215 K N 0.602 120.961 120.400 -0.070 0.000 2.668 215 K HA 0.213 4.532 4.320 -0.001 0.000 0.204 215 K C 1.255 177.790 176.600 -0.108 0.000 1.016 215 K CA 0.087 56.324 56.287 -0.084 0.000 1.131 215 K CB -0.016 32.439 32.500 -0.076 0.000 0.891 215 K HN 0.290 nan 8.250 nan 0.000 0.499 216 V N -0.262 119.592 119.914 -0.100 0.000 3.134 216 V HA 0.215 4.334 4.120 -0.001 0.000 0.222 216 V C 0.488 176.528 176.094 -0.091 0.000 1.247 216 V CA -0.138 62.094 62.300 -0.112 0.000 1.281 216 V CB 0.390 32.160 31.823 -0.089 0.000 1.169 216 V HN 0.233 nan 8.190 nan 0.000 0.512 217 I N 2.805 123.328 120.570 -0.078 0.000 2.276 217 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 217 I C -1.267 174.801 176.117 -0.082 0.000 1.109 217 I CA -1.943 59.315 61.300 -0.071 0.000 1.229 217 I CB 1.413 39.369 38.000 -0.073 0.000 1.452 217 I HN 0.190 nan 8.210 nan 0.000 0.497 218 P HA -0.294 nan 4.420 nan 0.000 0.216 218 P C 1.013 178.277 177.300 -0.060 0.000 1.151 218 P CA 1.879 64.946 63.100 -0.056 0.000 0.953 218 P CB 0.067 31.746 31.700 -0.035 0.000 0.789 219 E N -1.287 118.881 120.200 -0.054 0.000 2.324 219 E HA -0.202 4.147 4.350 -0.001 0.000 0.205 219 E C 1.503 178.037 176.600 -0.110 0.000 1.031 219 E CA 0.899 57.267 56.400 -0.053 0.000 0.836 219 E CB -0.363 29.326 29.700 -0.019 0.000 0.742 219 E HN 0.215 nan 8.360 nan 0.000 0.491 220 L N 0.209 121.342 121.223 -0.151 0.000 2.515 220 L HA 0.034 4.374 4.340 -0.001 0.000 0.223 220 L C 0.867 177.687 176.870 -0.084 0.000 1.079 220 L CA 0.355 55.105 54.840 -0.150 0.000 0.857 220 L CB -0.902 41.041 42.059 -0.194 0.000 1.050 220 L HN 0.041 nan 8.230 nan 0.000 0.476 221 D N 2.092 122.448 120.400 -0.073 0.000 5.015 221 D HA 0.015 4.654 4.640 -0.001 0.000 0.263 221 D C 1.241 177.515 176.300 -0.042 0.000 1.515 221 D CA 1.383 55.350 54.000 -0.054 0.000 1.364 221 D CB -0.292 40.479 40.800 -0.047 0.000 1.351 221 D HN 0.544 nan 8.370 nan 0.000 0.750 222 G N 3.390 112.166 108.800 -0.040 0.000 3.110 222 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.205 222 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.205 222 G C 1.070 175.957 174.900 -0.022 0.000 1.019 222 G CA 0.154 45.237 45.100 -0.028 0.000 0.826 222 G HN 0.423 nan 8.290 nan 0.000 0.481 223 K N 0.780 121.164 120.400 -0.027 0.000 2.459 223 K HA 0.423 4.743 4.320 -0.001 0.000 0.193 223 K C 0.773 177.368 176.600 -0.008 0.000 1.030 223 K CA 0.364 56.644 56.287 -0.013 0.000 1.026 223 K CB 0.573 33.068 32.500 -0.010 0.000 0.809 223 K HN 0.476 nan 8.250 nan 0.000 0.504 224 L N -0.692 120.519 121.223 -0.020 0.000 2.359 224 L HA 0.476 4.815 4.340 -0.001 0.000 0.256 224 L C -0.289 176.569 176.870 -0.021 0.000 1.026 224 L CA -0.693 54.138 54.840 -0.015 0.000 0.828 224 L CB 2.450 44.497 42.059 -0.019 0.000 1.406 224 L HN -0.082 nan 8.230 nan 0.000 0.413 225 T N -0.955 113.587 114.554 -0.020 0.000 2.653 225 T HA 0.805 5.154 4.350 -0.001 0.000 0.306 225 T C -1.253 173.427 174.700 -0.033 0.000 1.426 225 T CA 0.158 62.242 62.100 -0.027 0.000 1.008 225 T CB 1.813 70.667 68.868 -0.023 0.000 1.692 225 T HN 1.041 nan 8.240 nan 0.000 0.483 226 G N 0.254 109.027 108.800 -0.045 0.000 2.321 226 G HA2 0.571 4.530 3.960 -0.001 0.000 0.296 226 G HA3 0.571 4.530 3.960 -0.001 0.000 0.296 226 G C -1.566 173.280 174.900 -0.090 0.000 1.287 226 G CA -0.054 45.010 45.100 -0.061 0.000 0.846 226 G HN 1.064 nan 8.290 nan 0.000 0.508 227 M N -1.811 117.711 119.600 -0.129 0.000 3.385 227 M HA 0.958 5.437 4.480 -0.001 0.000 0.286 227 M C -0.667 175.492 176.300 -0.234 0.000 1.381 227 M CA -0.826 54.358 55.300 -0.193 0.000 0.813 227 M CB 1.671 34.130 32.600 -0.236 0.000 1.731 227 M HN 2.048 nan 8.290 nan 0.000 0.460 228 A N 0.281 122.910 122.820 -0.318 0.000 2.566 228 A HA 0.844 5.163 4.320 -0.001 0.000 0.297 228 A C -2.135 175.255 177.584 -0.324 0.000 1.059 228 A CA -0.597 51.287 52.037 -0.256 0.000 0.691 228 A CB 1.101 20.037 19.000 -0.106 0.000 1.282 228 A HN 0.734 nan 8.150 nan 0.000 0.401 229 F N 2.103 122.081 119.950 0.047 0.000 2.449 229 F HA 0.556 5.083 4.527 -0.001 0.000 0.342 229 F C 0.933 176.778 175.800 0.075 0.000 1.127 229 F CA -0.618 57.410 58.000 0.046 0.000 0.975 229 F CB 2.013 41.033 39.000 0.033 0.000 1.146 229 F HN 0.630 nan 8.300 nan 0.000 0.444 230 R N 2.526 123.180 120.500 0.257 0.000 2.368 230 R HA 0.813 5.153 4.340 -0.001 0.000 0.302 230 R C -1.209 175.180 176.300 0.148 0.000 1.002 230 R CA -0.831 55.387 56.100 0.196 0.000 0.929 230 R CB 1.359 31.765 30.300 0.176 0.000 1.073 230 R HN 0.430 nan 8.270 nan 0.000 0.464 231 V N 0.161 120.139 119.914 0.107 0.000 2.919 231 V HA 0.337 4.456 4.120 -0.001 0.000 0.316 231 V C -1.828 174.291 176.094 0.043 0.000 1.077 231 V CA -2.542 59.794 62.300 0.060 0.000 0.977 231 V CB 1.552 33.408 31.823 0.056 0.000 1.039 231 V HN 0.489 nan 8.190 nan 0.000 0.441 232 P HA -0.196 nan 4.420 nan 0.000 0.207 232 P C 0.604 177.909 177.300 0.008 0.000 1.115 232 P CA 1.698 64.807 63.100 0.014 0.000 0.956 232 P CB -0.469 31.235 31.700 0.006 0.000 0.774 233 T N 1.390 115.946 114.554 0.003 0.000 1.850 233 T HA -0.121 4.228 4.350 -0.001 0.000 0.500 233 T C -1.678 173.009 174.700 -0.022 0.000 1.020 233 T CA 0.272 62.367 62.100 -0.009 0.000 2.773 233 T CB -0.655 68.216 68.868 0.005 0.000 1.382 233 T HN 0.231 nan 8.240 nan 0.000 0.375 234 P HA -0.022 nan 4.420 nan 0.000 0.217 234 P C 0.858 178.121 177.300 -0.062 0.000 1.150 234 P CA 1.316 64.389 63.100 -0.045 0.000 0.832 234 P CB 0.274 31.938 31.700 -0.061 0.000 0.787 235 D N -2.874 117.483 120.400 -0.072 0.000 2.755 235 D HA 0.120 4.759 4.640 -0.001 0.000 0.293 235 D C 0.181 176.447 176.300 -0.057 0.000 1.642 235 D CA 0.059 54.015 54.000 -0.073 0.000 0.825 235 D CB 0.176 40.923 40.800 -0.089 0.000 1.303 235 D HN -0.238 nan 8.370 nan 0.000 0.434 236 V N -0.700 119.181 119.914 -0.054 0.000 6.149 236 V HA 0.825 4.945 4.120 -0.001 0.000 0.279 236 V C -0.270 175.761 176.094 -0.106 0.000 1.601 236 V CA -0.439 61.865 62.300 0.006 0.000 0.658 236 V CB 1.607 33.502 31.823 0.120 0.000 1.462 236 V HN 0.071 nan 8.190 nan 0.000 0.397 237 S N -1.497 114.192 115.700 -0.019 0.000 2.816 237 S HA 0.338 4.807 4.470 -0.001 0.000 0.282 237 S C -2.064 172.478 174.600 -0.097 0.000 0.867 237 S CA -0.109 57.926 58.200 -0.275 0.000 0.886 237 S CB 1.033 63.680 63.200 -0.922 0.000 1.115 237 S HN 0.775 nan 8.310 nan 0.000 0.485 238 V N 4.279 124.165 119.914 -0.047 0.000 2.612 238 V HA 0.688 4.808 4.120 -0.001 0.000 0.301 238 V C -0.330 175.778 176.094 0.023 0.000 1.059 238 V CA -0.238 62.023 62.300 -0.066 0.000 0.886 238 V CB 1.752 33.309 31.823 -0.444 0.000 1.007 238 V HN 1.185 nan 8.190 nan 0.000 0.426 239 V N 3.726 123.712 119.914 0.120 0.000 2.498 239 V HA 0.613 4.732 4.120 -0.001 0.000 0.279 239 V C -0.226 175.843 176.094 -0.042 0.000 1.048 239 V CA 0.018 62.381 62.300 0.105 0.000 0.967 239 V CB 1.570 33.467 31.823 0.123 0.000 0.988 239 V HN 0.869 nan 8.190 nan 0.000 0.473 240 D N 4.738 125.116 120.400 -0.037 0.000 2.392 240 D HA 0.430 5.070 4.640 -0.001 0.000 0.228 240 D C -1.122 175.146 176.300 -0.054 0.000 1.074 240 D CA -0.235 53.723 54.000 -0.071 0.000 0.838 240 D CB 1.736 42.506 40.800 -0.051 0.000 1.067 240 D HN 0.647 nan 8.370 nan 0.000 0.511 241 L N 2.954 124.142 121.223 -0.059 0.000 2.341 241 L HA 0.451 4.791 4.340 -0.001 0.000 0.278 241 L C -0.550 176.270 176.870 -0.083 0.000 1.005 241 L CA -0.165 54.648 54.840 -0.046 0.000 0.818 241 L CB 2.099 44.153 42.059 -0.008 0.000 1.259 241 L HN 0.144 nan 8.230 nan 0.000 0.418 242 T N 4.569 119.059 114.554 -0.106 0.000 2.807 242 T HA 0.740 5.090 4.350 -0.001 0.000 0.279 242 T C -0.939 173.669 174.700 -0.152 0.000 0.993 242 T CA -0.433 61.532 62.100 -0.225 0.000 0.970 242 T CB 1.441 70.158 68.868 -0.252 0.000 0.950 242 T HN 0.571 nan 8.240 nan 0.000 0.441 243 V N 1.209 121.009 119.914 -0.191 0.000 3.012 243 V HA 0.701 4.820 4.120 -0.001 0.000 0.307 243 V C -0.718 175.494 176.094 0.197 0.000 1.166 243 V CA -1.456 60.866 62.300 0.036 0.000 0.974 243 V CB 2.097 33.944 31.823 0.040 0.000 1.040 243 V HN 0.854 nan 8.190 nan 0.000 0.428 244 R N 2.834 123.522 120.500 0.314 0.000 2.196 244 R HA 0.566 4.906 4.340 -0.001 0.000 0.340 244 R C 0.088 176.503 176.300 0.192 0.000 1.043 244 R CA -0.511 55.790 56.100 0.335 0.000 0.883 244 R CB 1.116 31.541 30.300 0.209 0.000 1.078 244 R HN 0.987 nan 8.270 nan 0.000 0.462 245 L N 3.188 124.509 121.223 0.163 0.000 1.938 245 L HA 0.015 4.355 4.340 -0.001 0.000 0.212 245 L C 1.579 178.524 176.870 0.125 0.000 1.085 245 L CA 2.001 56.916 54.840 0.126 0.000 0.760 245 L CB -0.385 41.722 42.059 0.081 0.000 0.888 245 L HN 1.051 nan 8.230 nan 0.000 0.433 246 G N -1.294 107.570 108.800 0.107 0.000 2.475 246 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.198 246 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.198 246 G C 0.045 175.001 174.900 0.093 0.000 2.226 246 G CA -0.423 44.731 45.100 0.090 0.000 1.626 246 G HN 0.132 nan 8.290 nan 0.000 0.534 247 K N 2.277 122.756 120.400 0.132 0.000 2.339 247 K HA 0.459 4.778 4.320 -0.001 0.000 0.286 247 K C 0.291 176.995 176.600 0.174 0.000 1.050 247 K CA -0.048 56.326 56.287 0.145 0.000 0.956 247 K CB 0.882 33.464 32.500 0.136 0.000 0.990 247 K HN 0.512 nan 8.250 nan 0.000 0.475 248 E N 1.101 121.375 120.200 0.123 0.000 2.416 248 E HA 0.177 4.526 4.350 -0.001 0.000 0.254 248 E C 0.004 176.693 176.600 0.148 0.000 1.241 248 E CA -0.291 56.169 56.400 0.100 0.000 0.969 248 E CB 0.568 30.310 29.700 0.070 0.000 0.999 248 E HN 0.789 nan 8.360 nan 0.000 0.481 249 C N -1.438 117.905 119.300 0.072 0.000 3.184 249 C HA 0.609 5.068 4.460 -0.001 0.000 0.319 249 C C -1.498 173.464 174.990 -0.047 0.000 1.378 249 C CA -0.471 58.585 59.018 0.064 0.000 1.168 249 C CB 0.403 28.136 27.740 -0.013 0.000 1.496 249 C HN 0.831 nan 8.230 nan 0.000 0.416 250 S N -0.894 114.755 115.700 -0.086 0.000 2.543 250 S HA 0.537 5.007 4.470 -0.001 0.000 0.271 250 S C 0.059 174.629 174.600 -0.051 0.000 1.148 250 S CA 0.373 58.558 58.200 -0.024 0.000 0.914 250 S CB 1.105 64.326 63.200 0.035 0.000 1.096 250 S HN 2.365 nan 8.310 nan 0.000 0.471 251 Y N 2.977 123.237 120.300 -0.066 0.000 2.244 251 Y HA -0.475 4.075 4.550 -0.001 0.000 0.217 251 Y C 1.868 177.771 175.900 0.005 0.000 1.315 251 Y CA 2.900 60.983 58.100 -0.030 0.000 0.957 251 Y CB -0.642 37.828 38.460 0.016 0.000 0.746 251 Y HN 1.009 nan 8.280 nan 0.000 0.545 252 D N 0.097 120.382 120.400 -0.192 0.000 2.747 252 D HA -0.327 4.312 4.640 -0.001 0.000 0.232 252 D C 1.767 177.931 176.300 -0.225 0.000 1.154 252 D CA 2.264 56.150 54.000 -0.190 0.000 0.994 252 D CB -0.732 40.061 40.800 -0.011 0.000 1.368 252 D HN 0.589 nan 8.370 nan 0.000 0.520 253 D N 0.017 120.367 120.400 -0.083 0.000 2.292 253 D HA -0.163 4.476 4.640 -0.001 0.000 0.205 253 D C 2.112 178.399 176.300 -0.021 0.000 0.994 253 D CA 0.319 54.348 54.000 0.048 0.000 0.897 253 D CB -0.234 40.736 40.800 0.284 0.000 0.907 253 D HN 0.396 nan 8.370 nan 0.000 0.467 254 I N 1.257 121.650 120.570 -0.295 0.000 2.248 254 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 254 I C 2.162 178.031 176.117 -0.413 0.000 1.107 254 I CA 1.056 62.142 61.300 -0.357 0.000 1.373 254 I CB -0.749 36.993 38.000 -0.430 0.000 1.055 254 I HN 0.086 nan 8.210 nan 0.000 0.418 255 K N 1.920 122.071 120.400 -0.415 0.000 1.974 255 K HA -0.167 4.152 4.320 -0.001 0.000 0.226 255 K C 2.194 178.564 176.600 -0.383 0.000 1.039 255 K CA 1.667 57.783 56.287 -0.286 0.000 1.022 255 K CB -1.076 31.369 32.500 -0.090 0.000 0.746 255 K HN 0.268 nan 8.250 nan 0.000 0.445 256 A N 1.740 124.405 122.820 -0.258 0.000 2.054 256 A HA -0.214 4.105 4.320 -0.001 0.000 0.223 256 A C 2.468 179.913 177.584 -0.231 0.000 1.169 256 A CA 2.539 54.426 52.037 -0.250 0.000 0.655 256 A CB -0.874 18.045 19.000 -0.135 0.000 0.812 256 A HN 0.535 nan 8.150 nan 0.000 0.462 257 A N -1.208 121.513 122.820 -0.165 0.000 1.908 257 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 257 A C 2.201 179.660 177.584 -0.209 0.000 1.181 257 A CA 2.090 54.054 52.037 -0.121 0.000 0.627 257 A CB -0.414 18.618 19.000 0.053 0.000 0.818 257 A HN 0.526 nan 8.150 nan 0.000 0.445 258 M N -1.315 118.070 119.600 -0.359 0.000 2.236 258 M HA -0.013 4.466 4.480 -0.001 0.000 0.266 258 M C 2.120 178.121 176.300 -0.498 0.000 1.070 258 M CA 1.575 56.607 55.300 -0.446 0.000 1.137 258 M CB -0.049 32.048 32.600 -0.839 0.000 1.378 258 M HN 0.412 nan 8.290 nan 0.000 0.426 259 K N -0.794 119.163 120.400 -0.737 0.000 1.991 259 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 259 K C 1.581 177.975 176.600 -0.344 0.000 1.045 259 K CA 1.811 57.615 56.287 -0.806 0.000 0.937 259 K CB -0.130 31.838 32.500 -0.888 0.000 0.720 259 K HN 0.286 nan 8.250 nan 0.000 0.438 260 T N 0.592 114.993 114.554 -0.254 0.000 2.946 260 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 260 T C 1.745 176.380 174.700 -0.109 0.000 1.104 260 T CA 1.124 63.137 62.100 -0.145 0.000 1.114 260 T CB -0.217 68.582 68.868 -0.116 0.000 0.867 260 T HN 0.304 nan 8.240 nan 0.000 0.513 261 A N 2.021 124.765 122.820 -0.127 0.000 1.935 261 A HA 0.033 4.353 4.320 -0.001 0.000 0.214 261 A C 2.613 180.186 177.584 -0.018 0.000 1.178 261 A CA 1.428 53.428 52.037 -0.062 0.000 0.640 261 A CB -0.815 18.151 19.000 -0.056 0.000 0.825 261 A HN 0.588 nan 8.150 nan 0.000 0.447 262 S N 0.735 116.416 115.700 -0.032 0.000 2.370 262 S HA -0.234 4.236 4.470 -0.001 0.000 0.226 262 S C 1.650 176.269 174.600 0.031 0.000 1.033 262 S CA 1.573 59.796 58.200 0.037 0.000 1.011 262 S CB -0.499 62.744 63.200 0.071 0.000 0.852 262 S HN 0.641 nan 8.310 nan 0.000 0.457 263 E N 1.869 122.068 120.200 -0.002 0.000 2.011 263 E HA 0.063 4.413 4.350 -0.001 0.000 0.191 263 E C 2.400 179.007 176.600 0.013 0.000 0.980 263 E CA 0.947 57.350 56.400 0.005 0.000 0.814 263 E CB -1.397 28.299 29.700 -0.008 0.000 0.775 263 E HN 0.557 nan 8.360 nan 0.000 0.454 264 G N 2.790 111.589 108.800 -0.001 0.000 2.941 264 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.206 264 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.206 264 G C -0.715 174.201 174.900 0.027 0.000 1.403 264 G CA 1.741 46.843 45.100 0.004 0.000 0.805 264 G HN 0.309 nan 8.290 nan 0.000 0.689 265 P HA 0.178 nan 4.420 nan 0.000 0.210 265 P C 1.597 178.960 177.300 0.106 0.000 1.130 265 P CA 0.149 63.279 63.100 0.049 0.000 0.905 265 P CB -0.038 31.669 31.700 0.013 0.000 0.774 266 L N 0.594 121.879 121.223 0.102 0.000 2.721 266 L HA -0.011 4.328 4.340 -0.001 0.000 0.241 266 L C 2.144 179.228 176.870 0.357 0.000 1.168 266 L CA 0.760 55.725 54.840 0.208 0.000 0.866 266 L CB -2.338 39.812 42.059 0.152 0.000 0.996 266 L HN 0.103 nan 8.230 nan 0.000 0.451 267 Q N 0.715 120.643 119.800 0.213 0.000 2.691 267 Q HA -0.333 4.007 4.340 -0.001 0.000 0.505 267 Q C 1.669 177.689 176.000 0.033 0.000 0.519 267 Q CA 2.663 58.538 55.803 0.120 0.000 1.006 267 Q CB -1.062 27.741 28.738 0.108 0.000 1.768 267 Q HN 0.450 nan 8.270 nan 0.000 1.105 268 G N -1.474 107.206 108.800 -0.201 0.000 2.916 268 G HA2 0.034 3.993 3.960 -0.001 0.000 0.205 268 G HA3 0.034 3.993 3.960 -0.001 0.000 0.205 268 G C 0.439 174.957 174.900 -0.635 0.000 1.163 268 G CA 0.705 45.538 45.100 -0.446 0.000 0.821 268 G HN 0.358 nan 8.290 nan 0.000 0.515 269 F N -0.664 119.290 119.950 0.006 0.000 2.390 269 F HA 0.383 4.909 4.527 -0.001 0.000 0.281 269 F C 1.171 176.988 175.800 0.028 0.000 1.016 269 F CA -0.474 57.530 58.000 0.006 0.000 1.286 269 F CB -0.219 38.779 39.000 -0.004 0.000 1.134 269 F HN -0.044 nan 8.300 nan 0.000 0.597 270 L N 0.272 121.636 121.223 0.235 0.000 2.357 270 L HA 0.595 4.934 4.340 -0.001 0.000 0.273 270 L C 0.773 177.734 176.870 0.152 0.000 1.080 270 L CA -0.036 54.906 54.840 0.170 0.000 0.803 270 L CB 1.612 43.763 42.059 0.154 0.000 1.174 270 L HN 0.347 nan 8.230 nan 0.000 0.443 271 G N 1.997 110.904 108.800 0.179 0.000 2.831 271 G HA2 0.032 3.991 3.960 -0.001 0.000 0.200 271 G HA3 0.032 3.991 3.960 -0.001 0.000 0.200 271 G C -0.345 174.750 174.900 0.324 0.000 1.130 271 G CA 0.271 45.485 45.100 0.189 0.000 0.678 271 G HN 0.722 nan 8.290 nan 0.000 0.795 272 Y N 0.318 120.732 120.300 0.190 0.000 2.548 272 Y HA -0.060 4.490 4.550 -0.001 0.000 0.024 272 Y C -0.469 175.564 175.900 0.222 0.000 1.744 272 Y CA 0.661 58.912 58.100 0.251 0.000 1.389 272 Y CB -0.670 37.892 38.460 0.170 0.000 2.037 272 Y HN 0.531 nan 8.280 nan 0.000 0.260 273 T N 4.086 118.301 114.554 -0.565 0.000 2.816 273 T HA 0.698 5.048 4.350 -0.001 0.000 0.299 273 T C -0.307 174.094 174.700 -0.499 0.000 1.230 273 T CA 0.209 62.073 62.100 -0.393 0.000 1.007 273 T CB 1.764 70.629 68.868 -0.005 0.000 1.289 273 T HN 0.737 nan 8.240 nan 0.000 0.508 274 E N 0.235 120.320 120.200 -0.191 0.000 2.581 274 E HA 0.071 4.421 4.350 -0.001 0.000 0.195 274 E C -0.623 175.986 176.600 0.015 0.000 0.936 274 E CA -0.200 56.171 56.400 -0.048 0.000 1.387 274 E CB 0.417 30.138 29.700 0.035 0.000 1.424 274 E HN 0.635 nan 8.360 nan 0.000 0.742 275 D N 3.117 123.519 120.400 0.005 0.000 3.168 275 D HA -0.035 4.604 4.640 -0.001 0.000 0.255 275 D C 0.535 176.841 176.300 0.010 0.000 1.314 275 D CA 0.126 54.135 54.000 0.014 0.000 0.900 275 D CB -0.003 40.805 40.800 0.014 0.000 1.072 275 D HN 0.083 nan 8.370 nan 0.000 0.487 276 D N 0.457 120.874 120.400 0.029 0.000 3.744 276 D HA -0.448 4.192 4.640 -0.001 0.000 0.460 276 D C 1.919 178.249 176.300 0.051 0.000 0.607 276 D CA 2.852 56.884 54.000 0.053 0.000 1.004 276 D CB -1.335 39.490 40.800 0.041 0.000 0.300 276 D HN 0.356 nan 8.370 nan 0.000 0.226 277 V N -0.981 118.954 119.914 0.036 0.000 2.408 277 V HA -0.430 3.690 4.120 -0.001 0.000 0.232 277 V C 2.320 178.397 176.094 -0.029 0.000 1.032 277 V CA 4.834 67.144 62.300 0.017 0.000 1.099 277 V CB -2.653 29.155 31.823 -0.025 0.000 0.912 277 V HN 1.906 nan 8.190 nan 0.000 0.483 278 V N -2.526 117.294 119.914 -0.156 0.000 2.305 278 V HA -0.036 4.083 4.120 -0.001 0.000 0.142 278 V C 0.190 176.019 176.094 -0.442 0.000 2.750 278 V CA 1.569 63.600 62.300 -0.448 0.000 2.087 278 V CB -1.902 29.652 31.823 -0.449 0.000 1.213 278 V HN 2.661 nan 8.190 nan 0.000 0.465 279 S N -3.082 112.135 115.700 -0.805 0.000 2.711 279 S HA 0.273 4.742 4.470 -0.001 0.000 0.282 279 S C -0.203 173.952 174.600 -0.742 0.000 1.196 279 S CA -0.098 57.765 58.200 -0.562 0.000 1.192 279 S CB 0.403 63.457 63.200 -0.244 0.000 1.254 279 S HN 1.906 nan 8.310 nan 0.000 0.439 280 S N 2.199 117.703 115.700 -0.326 0.000 3.361 280 S HA 0.064 4.533 4.470 -0.001 0.000 0.246 280 S C 0.445 174.858 174.600 -0.312 0.000 1.237 280 S CA 0.175 58.255 58.200 -0.201 0.000 1.240 280 S CB -0.852 62.316 63.200 -0.055 0.000 1.154 280 S HN 0.404 nan 8.310 nan 0.000 0.461 281 D N 2.039 122.043 120.400 -0.660 0.000 2.083 281 D HA -0.025 4.614 4.640 -0.001 0.000 0.225 281 D C 1.515 177.525 176.300 -0.483 0.000 0.974 281 D CA 0.594 54.203 54.000 -0.652 0.000 0.906 281 D CB -0.304 40.005 40.800 -0.819 0.000 1.028 281 D HN 0.349 nan 8.370 nan 0.000 0.446 282 F N 1.296 121.138 119.950 -0.180 0.000 1.972 282 F HA -0.298 4.229 4.527 -0.001 0.000 0.260 282 F C 1.238 177.056 175.800 0.030 0.000 1.029 282 F CA 0.442 58.400 58.000 -0.070 0.000 1.470 282 F CB -1.652 37.307 39.000 -0.068 0.000 0.947 282 F HN 0.135 nan 8.300 nan 0.000 0.460 283 I N 1.589 122.229 120.570 0.118 0.000 3.475 283 I HA -0.141 4.028 4.170 -0.001 0.000 0.350 283 I C 1.237 177.475 176.117 0.203 0.000 1.223 283 I CA 1.412 62.779 61.300 0.112 0.000 1.517 283 I CB -1.169 36.818 38.000 -0.021 0.000 1.308 283 I HN 0.545 nan 8.210 nan 0.000 0.465 284 G N 5.640 114.673 108.800 0.388 0.000 2.505 284 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.191 284 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.191 284 G C -0.331 174.817 174.900 0.413 0.000 0.542 284 G CA 0.284 45.688 45.100 0.506 0.000 0.917 284 G HN 1.067 nan 8.290 nan 0.000 0.336 285 D N 2.232 122.925 120.400 0.489 0.000 2.491 285 D HA -0.007 4.633 4.640 -0.001 0.000 0.232 285 D C 0.068 176.427 176.300 0.098 0.000 1.334 285 D CA -0.578 53.577 54.000 0.258 0.000 0.909 285 D CB -0.561 40.412 40.800 0.287 0.000 1.513 285 D HN 0.447 nan 8.370 nan 0.000 0.514 286 N N 2.723 121.381 118.700 -0.069 0.000 2.386 286 N HA 0.071 4.810 4.740 -0.001 0.000 0.273 286 N C 0.620 176.027 175.510 -0.171 0.000 1.331 286 N CA 0.656 53.490 53.050 -0.359 0.000 0.891 286 N CB 1.203 39.476 38.487 -0.356 0.000 1.139 286 N HN 0.464 nan 8.380 nan 0.000 0.487 287 R N 1.062 121.489 120.500 -0.121 0.000 4.004 287 R HA 0.206 4.545 4.340 -0.001 0.000 0.094 287 R C 0.238 176.531 176.300 -0.012 0.000 0.751 287 R CA 0.041 56.107 56.100 -0.058 0.000 0.578 287 R CB 0.118 30.419 30.300 0.002 0.000 0.697 287 R HN 0.336 nan 8.270 nan 0.000 0.350 288 S N -1.999 113.736 115.700 0.058 0.000 3.763 288 S HA 0.124 4.593 4.470 -0.001 0.000 0.118 288 S C -1.597 173.066 174.600 0.104 0.000 0.813 288 S CA 0.410 58.674 58.200 0.106 0.000 1.439 288 S CB 0.027 63.325 63.200 0.164 0.000 1.237 288 S HN 0.511 nan 8.310 nan 0.000 0.332 289 S N 0.797 116.556 115.700 0.099 0.000 2.639 289 S HA 0.488 4.958 4.470 -0.001 0.000 0.319 289 S C -1.575 173.087 174.600 0.102 0.000 0.991 289 S CA -0.352 57.905 58.200 0.095 0.000 0.858 289 S CB 0.555 63.800 63.200 0.076 0.000 1.068 289 S HN 0.872 nan 8.310 nan 0.000 0.458 290 I N 4.449 125.064 120.570 0.074 0.000 2.433 290 I HA 0.787 4.957 4.170 -0.001 0.000 0.292 290 I C -1.284 174.969 176.117 0.227 0.000 1.001 290 I CA -0.970 60.396 61.300 0.110 0.000 1.119 290 I CB 1.176 39.157 38.000 -0.032 0.000 1.289 290 I HN 0.688 nan 8.210 nan 0.000 0.438 291 F N 7.965 128.012 119.950 0.162 0.000 2.421 291 F HA 0.350 4.876 4.527 -0.001 0.000 0.358 291 F C -0.090 175.798 175.800 0.147 0.000 1.115 291 F CA -0.483 57.625 58.000 0.180 0.000 1.160 291 F CB 0.522 39.674 39.000 0.253 0.000 1.123 291 F HN 0.573 nan 8.300 nan 0.000 0.508 292 D N 6.163 126.500 120.400 -0.106 0.000 2.347 292 D HA 0.252 4.891 4.640 -0.001 0.000 0.235 292 D C -0.835 175.309 176.300 -0.260 0.000 1.149 292 D CA -0.375 53.633 54.000 0.013 0.000 0.850 292 D CB 1.411 42.444 40.800 0.388 0.000 1.061 292 D HN 0.681 nan 8.370 nan 0.000 0.487 293 A N 4.983 127.797 122.820 -0.010 0.000 2.666 293 A HA 0.362 4.682 4.320 -0.001 0.000 0.312 293 A C 1.018 178.729 177.584 0.212 0.000 1.471 293 A CA -0.102 52.108 52.037 0.288 0.000 1.134 293 A CB -0.350 18.882 19.000 0.387 0.000 1.129 293 A HN 0.788 nan 8.150 nan 0.000 0.539 294 K N 0.119 120.623 120.400 0.174 0.000 3.149 294 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 294 K C -0.267 176.334 176.600 0.003 0.000 1.233 294 K CA 0.667 57.020 56.287 0.109 0.000 0.827 294 K CB -1.757 30.812 32.500 0.115 0.000 2.024 294 K HN 1.494 nan 8.250 nan 0.000 0.619 295 A N 1.600 124.402 122.820 -0.029 0.000 2.399 295 A HA 0.654 4.973 4.320 -0.001 0.000 0.327 295 A C 0.970 178.474 177.584 -0.134 0.000 1.367 295 A CA 0.355 52.373 52.037 -0.032 0.000 0.842 295 A CB 0.707 19.762 19.000 0.092 0.000 1.142 295 A HN 1.333 nan 8.150 nan 0.000 0.495 296 G N 2.264 110.986 108.800 -0.131 0.000 2.298 296 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.287 296 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.287 296 G C -0.070 174.701 174.900 -0.216 0.000 1.075 296 G CA 0.442 45.448 45.100 -0.158 0.000 0.960 296 G HN 1.802 nan 8.290 nan 0.000 0.502 297 I N -3.229 117.189 120.570 -0.253 0.000 2.603 297 I HA 0.919 5.088 4.170 -0.001 0.000 0.300 297 I C -0.431 175.413 176.117 -0.455 0.000 1.017 297 I CA -1.197 59.883 61.300 -0.367 0.000 1.098 297 I CB 2.032 39.836 38.000 -0.326 0.000 1.279 297 I HN 0.205 nan 8.210 nan 0.000 0.437 298 Q N 4.425 123.928 119.800 -0.496 0.000 2.468 298 Q HA 0.468 4.808 4.340 -0.001 0.000 0.263 298 Q C -1.940 173.902 176.000 -0.264 0.000 0.979 298 Q CA -0.529 55.067 55.803 -0.344 0.000 0.932 298 Q CB 3.574 32.192 28.738 -0.200 0.000 1.462 298 Q HN 0.821 nan 8.270 nan 0.000 0.403 299 L N 0.719 121.852 121.223 -0.150 0.000 2.341 299 L HA 0.701 5.040 4.340 -0.001 0.000 0.267 299 L C -0.643 176.238 176.870 0.018 0.000 1.022 299 L CA -0.433 54.398 54.840 -0.014 0.000 0.844 299 L CB 1.947 44.063 42.059 0.095 0.000 1.436 299 L HN 0.881 nan 8.230 nan 0.000 0.483 300 S N -0.104 115.639 115.700 0.072 0.000 2.705 300 S HA 0.116 4.586 4.470 -0.001 0.000 0.163 300 S C -0.002 174.670 174.600 0.120 0.000 0.785 300 S CA -0.389 57.870 58.200 0.097 0.000 0.990 300 S CB 0.729 63.992 63.200 0.103 0.000 1.526 300 S HN 0.780 nan 8.310 nan 0.000 0.434 301 K N 1.141 121.592 120.400 0.085 0.000 4.814 301 K HA -0.378 3.941 4.320 -0.001 0.000 0.339 301 K C 0.948 177.588 176.600 0.067 0.000 0.705 301 K CA 2.704 59.031 56.287 0.066 0.000 1.374 301 K CB -1.557 30.975 32.500 0.053 0.000 1.505 301 K HN 1.184 nan 8.250 nan 0.000 0.595 302 T N -2.852 111.763 114.554 0.101 0.000 3.475 302 T HA 0.362 4.711 4.350 -0.001 0.000 0.310 302 T C -0.476 174.349 174.700 0.208 0.000 0.963 302 T CA -0.638 61.525 62.100 0.105 0.000 0.985 302 T CB -0.166 68.753 68.868 0.086 0.000 1.198 302 T HN 0.213 nan 8.240 nan 0.000 0.508 303 F N 1.204 121.156 119.950 0.005 0.000 2.553 303 F HA 0.716 5.243 4.527 -0.001 0.000 0.335 303 F C -0.831 174.975 175.800 0.010 0.000 1.148 303 F CA -0.829 57.176 58.000 0.008 0.000 0.963 303 F CB 1.636 40.640 39.000 0.006 0.000 1.217 303 F HN 0.048 nan 8.300 nan 0.000 0.441 304 V N 4.976 124.759 119.914 -0.219 0.000 3.105 304 V HA 0.659 4.779 4.120 -0.001 0.000 0.311 304 V C -1.510 174.418 176.094 -0.276 0.000 1.282 304 V CA -0.733 61.470 62.300 -0.161 0.000 1.065 304 V CB 2.693 34.506 31.823 -0.017 0.000 1.136 304 V HN 0.660 nan 8.190 nan 0.000 0.469 305 K N 1.250 121.559 120.400 -0.152 0.000 2.610 305 K HA 0.509 4.828 4.320 -0.001 0.000 0.274 305 K C -1.932 174.620 176.600 -0.079 0.000 1.049 305 K CA -0.470 55.726 56.287 -0.151 0.000 0.945 305 K CB 1.701 34.080 32.500 -0.201 0.000 1.313 305 K HN 0.757 nan 8.250 nan 0.000 0.463 306 V N 0.942 120.846 119.914 -0.018 0.000 2.581 306 V HA 0.722 4.842 4.120 -0.001 0.000 0.303 306 V C -0.827 175.160 176.094 -0.178 0.000 1.041 306 V CA -0.761 61.531 62.300 -0.012 0.000 0.907 306 V CB 1.584 33.621 31.823 0.357 0.000 0.994 306 V HN 0.465 nan 8.190 nan 0.000 0.442 307 V N 4.195 123.879 119.914 -0.383 0.000 2.384 307 V HA 0.764 4.883 4.120 -0.001 0.000 0.287 307 V C -0.054 175.746 176.094 -0.489 0.000 1.020 307 V CA 0.390 62.436 62.300 -0.422 0.000 0.850 307 V CB 1.763 33.294 31.823 -0.487 0.000 0.987 307 V HN 1.160 nan 8.190 nan 0.000 0.436 308 S N 6.105 121.593 115.700 -0.354 0.000 2.571 308 S HA 0.638 5.107 4.470 -0.001 0.000 0.284 308 S C -1.378 173.123 174.600 -0.164 0.000 1.128 308 S CA -0.559 57.500 58.200 -0.236 0.000 0.970 308 S CB 1.069 64.282 63.200 0.021 0.000 1.039 308 S HN 0.734 nan 8.310 nan 0.000 0.485 309 W N 3.565 124.831 121.300 -0.057 0.000 2.359 309 W HA 0.599 5.259 4.660 -0.001 0.000 0.344 309 W C 0.327 176.846 176.519 0.001 0.000 1.170 309 W CA -0.740 56.586 57.345 -0.033 0.000 1.296 309 W CB -0.159 29.156 29.460 -0.242 0.000 1.197 309 W HN 0.710 nan 8.180 nan 0.000 0.618 310 Y N -1.369 119.023 120.300 0.153 0.000 2.845 310 Y HA 0.380 4.929 4.550 -0.001 0.000 0.144 310 Y C 0.621 176.612 175.900 0.153 0.000 0.890 310 Y CA -0.508 57.661 58.100 0.115 0.000 1.725 310 Y CB -0.635 37.901 38.460 0.127 0.000 1.172 310 Y HN 0.371 nan 8.280 nan 0.000 0.385 311 D N -0.548 120.036 120.400 0.306 0.000 4.311 311 D HA -0.136 4.503 4.640 -0.001 0.000 0.100 311 D C 0.560 177.046 176.300 0.310 0.000 0.422 311 D CA 0.555 54.724 54.000 0.282 0.000 0.614 311 D CB -1.672 39.349 40.800 0.368 0.000 1.583 311 D HN 0.544 nan 8.370 nan 0.000 0.140 312 N N 0.817 119.673 118.700 0.260 0.000 2.213 312 N HA -0.379 4.361 4.740 -0.001 0.000 0.173 312 N C 1.326 177.004 175.510 0.279 0.000 0.793 312 N CA 2.304 55.523 53.050 0.282 0.000 0.896 312 N CB -0.665 37.859 38.487 0.062 0.000 1.007 312 N HN 0.591 nan 8.380 nan 0.000 0.988 313 E N 0.234 120.589 120.200 0.258 0.000 2.026 313 E HA -0.179 4.170 4.350 -0.001 0.000 0.206 313 E C 1.079 177.929 176.600 0.416 0.000 1.028 313 E CA 1.865 58.454 56.400 0.315 0.000 0.845 313 E CB -0.265 29.658 29.700 0.371 0.000 0.772 313 E HN 0.671 nan 8.360 nan 0.000 0.462 314 F N -0.848 119.216 119.950 0.191 0.000 2.810 314 F HA 0.533 5.059 4.527 -0.001 0.000 0.353 314 F C 0.650 176.515 175.800 0.107 0.000 1.227 314 F CA -0.230 57.827 58.000 0.095 0.000 1.210 314 F CB 0.025 38.962 39.000 -0.104 0.000 1.039 314 F HN -0.059 nan 8.300 nan 0.000 0.509 315 G N 0.583 109.499 108.800 0.194 0.000 2.471 315 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.211 315 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.211 315 G C 1.297 176.236 174.900 0.066 0.000 1.194 315 G CA 0.707 45.825 45.100 0.030 0.000 0.816 315 G HN 0.441 nan 8.290 nan 0.000 0.545 316 Y N 2.614 122.962 120.300 0.079 0.000 2.228 316 Y HA -0.252 4.297 4.550 -0.001 0.000 0.285 316 Y C 3.038 178.967 175.900 0.049 0.000 1.178 316 Y CA 1.826 59.972 58.100 0.077 0.000 1.202 316 Y CB -0.095 38.439 38.460 0.123 0.000 0.974 316 Y HN 0.235 nan 8.280 nan 0.000 0.527 317 S N -0.151 115.640 115.700 0.152 0.000 2.351 317 S HA -0.312 4.158 4.470 -0.001 0.000 0.220 317 S C 1.824 176.365 174.600 -0.099 0.000 1.035 317 S CA 1.468 59.708 58.200 0.066 0.000 1.031 317 S CB -0.596 62.718 63.200 0.192 0.000 0.928 317 S HN 0.441 nan 8.310 nan 0.000 0.433 318 Q N 1.588 121.275 119.800 -0.187 0.000 2.014 318 Q HA -0.111 4.228 4.340 -0.001 0.000 0.207 318 Q C 2.254 178.154 176.000 -0.166 0.000 0.993 318 Q CA 1.514 57.199 55.803 -0.197 0.000 0.850 318 Q CB -0.332 28.253 28.738 -0.255 0.000 0.916 318 Q HN 0.247 nan 8.270 nan 0.000 0.417 319 R N -0.372 120.021 120.500 -0.178 0.000 2.196 319 R HA -0.216 4.123 4.340 -0.001 0.000 0.234 319 R C 2.258 178.410 176.300 -0.247 0.000 1.113 319 R CA 1.888 57.871 56.100 -0.196 0.000 0.899 319 R CB -1.908 28.215 30.300 -0.296 0.000 0.863 319 R HN 0.349 nan 8.270 nan 0.000 0.430 320 V N 2.035 121.716 119.914 -0.389 0.000 2.242 320 V HA -0.357 3.762 4.120 -0.001 0.000 0.257 320 V C 2.559 178.558 176.094 -0.159 0.000 1.073 320 V CA 2.225 64.371 62.300 -0.257 0.000 1.058 320 V CB -0.772 30.948 31.823 -0.171 0.000 0.664 320 V HN 0.180 nan 8.190 nan 0.000 0.451 321 I N 1.846 122.334 120.570 -0.137 0.000 2.109 321 I HA -0.337 3.832 4.170 -0.001 0.000 0.233 321 I C 2.427 178.484 176.117 -0.099 0.000 1.005 321 I CA 2.829 64.066 61.300 -0.105 0.000 1.294 321 I CB -1.532 36.411 38.000 -0.094 0.000 1.005 321 I HN 0.643 nan 8.210 nan 0.000 0.392 322 D N 0.208 120.561 120.400 -0.080 0.000 2.183 322 D HA -0.155 4.485 4.640 -0.001 0.000 0.203 322 D C 2.215 178.473 176.300 -0.070 0.000 0.969 322 D CA 0.289 54.263 54.000 -0.042 0.000 0.842 322 D CB -0.614 40.200 40.800 0.022 0.000 0.957 322 D HN 0.171 nan 8.370 nan 0.000 0.484 323 L N 0.780 121.931 121.223 -0.119 0.000 1.978 323 L HA -0.181 4.158 4.340 -0.001 0.000 0.218 323 L C 2.117 178.881 176.870 -0.176 0.000 1.075 323 L CA 1.614 56.341 54.840 -0.188 0.000 0.767 323 L CB -0.988 40.960 42.059 -0.185 0.000 0.890 323 L HN 0.193 nan 8.230 nan 0.000 0.434 324 L N 0.004 121.139 121.223 -0.148 0.000 2.034 324 L HA -0.302 4.037 4.340 -0.001 0.000 0.217 324 L C 2.623 179.382 176.870 -0.184 0.000 1.077 324 L CA 1.936 56.684 54.840 -0.155 0.000 0.769 324 L CB -0.912 41.066 42.059 -0.136 0.000 0.890 324 L HN 0.414 nan 8.230 nan 0.000 0.435 325 K N -1.763 118.560 120.400 -0.129 0.000 1.978 325 K HA -0.209 4.110 4.320 -0.001 0.000 0.221 325 K C 1.854 178.403 176.600 -0.084 0.000 1.036 325 K CA 1.065 57.283 56.287 -0.115 0.000 0.996 325 K CB -0.689 31.770 32.500 -0.068 0.000 0.755 325 K HN 0.301 nan 8.250 nan 0.000 0.445 326 H N 1.253 120.245 119.070 -0.130 0.000 2.121 326 H HA -0.323 4.232 4.556 -0.001 0.000 0.237 326 H C 2.019 177.274 175.328 -0.122 0.000 1.154 326 H CA 2.891 58.869 56.048 -0.117 0.000 1.387 326 H CB -0.534 29.141 29.762 -0.144 0.000 1.669 326 H HN 0.250 nan 8.280 nan 0.000 0.672 327 M N -0.074 119.525 119.600 -0.002 0.000 2.204 327 M HA -0.329 4.150 4.480 -0.001 0.000 0.255 327 M C 2.613 178.920 176.300 0.012 0.000 1.073 327 M CA 2.550 57.836 55.300 -0.024 0.000 1.084 327 M CB -0.512 32.006 32.600 -0.137 0.000 1.289 327 M HN 0.316 nan 8.290 nan 0.000 0.419 328 Q N 0.308 120.030 119.800 -0.131 0.000 2.045 328 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 328 Q C 2.019 177.967 176.000 -0.087 0.000 0.991 328 Q CA 1.571 57.278 55.803 -0.160 0.000 0.851 328 Q CB -0.412 28.135 28.738 -0.318 0.000 0.911 328 Q HN 0.226 nan 8.270 nan 0.000 0.418 329 K N 0.152 120.476 120.400 -0.126 0.000 1.981 329 K HA -0.192 4.127 4.320 -0.001 0.000 0.228 329 K C 1.936 178.488 176.600 -0.079 0.000 1.050 329 K CA 1.620 57.835 56.287 -0.119 0.000 1.001 329 K CB -0.943 31.459 32.500 -0.163 0.000 0.738 329 K HN 0.144 nan 8.250 nan 0.000 0.447 330 V N 2.467 122.322 119.914 -0.098 0.000 2.239 330 V HA -0.362 3.757 4.120 -0.001 0.000 0.246 330 V C 2.105 178.215 176.094 0.026 0.000 1.037 330 V CA 2.535 64.818 62.300 -0.028 0.000 1.012 330 V CB -0.664 31.179 31.823 0.034 0.000 0.650 330 V HN 0.506 nan 8.190 nan 0.000 0.467 331 D N -0.403 120.058 120.400 0.101 0.000 2.612 331 D HA -0.171 4.468 4.640 -0.001 0.000 0.191 331 D C 1.163 177.520 176.300 0.095 0.000 1.061 331 D CA 1.817 55.900 54.000 0.138 0.000 0.912 331 D CB -0.060 40.907 40.800 0.279 0.000 0.891 331 D HN 0.458 nan 8.370 nan 0.000 0.463 332 S N -0.969 114.770 115.700 0.065 0.000 2.565 332 S HA 0.641 5.110 4.470 -0.001 0.000 0.290 332 S C -0.089 174.519 174.600 0.013 0.000 1.150 332 S CA -0.504 57.723 58.200 0.044 0.000 1.058 332 S CB 2.303 65.525 63.200 0.038 0.000 1.032 332 S HN 0.379 nan 8.310 nan 0.000 0.510 333 A N 0.000 122.827 122.820 0.012 0.000 2.254 333 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 333 A CA 0.000 52.038 52.037 0.002 0.000 0.836 333 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486