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 3cxl_1_A DATA FIRST_RESID 14 DATA SEQUENCE GVWKSYLYQL QQEAPHPRRI TCTCEVENRP KYYGREFHGM ISREAADQLL DATA SEQUENCE IVAEGSYLIR ESQRQPGTYT LALRFGSQTR NFRLYYDGKH FVGEKRFESI DATA SEQUENCE HDLVTDGLIT LYIETKAAEY IAKMTINPIY EHVGYTTLXX XXXXXXXMPV DATA SEQUENCE LKETXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE KIHNFKVHTF DATA SEQUENCE RGPHWCEYCA NFMWGLIAQG VKCADCGLNV HKQCSKMVPN DCKPDLKHVK DATA SEQUENCE KVYSCDLTTL VKAHTTKRPM VVDMCIREIE SRGLNSEGLY RVSGFSDLIE DATA SEQUENCE DVKMAFDRDG EKADISVNMY EDINIITGAL KLYFRDLPIP LITYDAYPKF DATA SEQUENCE IESAKIMDPD EQLETLHEAL KLLPPAHCET LRYLMAHLKR VTLHEKENLM DATA SEQUENCE NAENLGIVFG PTLMRSPELD AMAALNDIRY QRLVVELLIK NEDILF 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 14 G C 0.000 174.843 174.900 -0.095 0.000 0.946 14 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 15 V N -0.544 119.226 119.914 -0.240 0.000 2.261 15 V HA 0.173 4.293 4.120 0.001 0.000 0.246 15 V C 1.303 177.182 176.094 -0.358 0.000 1.047 15 V CA 1.620 63.667 62.300 -0.421 0.000 1.015 15 V CB -0.945 30.404 31.823 -0.788 0.000 0.642 15 V HN 0.515 nan 8.190 nan 0.000 0.446 16 W N 0.678 121.955 121.300 -0.038 0.000 2.238 16 W HA 0.540 5.200 4.660 0.001 0.000 0.321 16 W C 0.269 176.867 176.519 0.131 0.000 1.293 16 W CA -0.634 56.692 57.345 -0.031 0.000 1.204 16 W CB 0.453 29.620 29.460 -0.488 0.000 1.167 16 W HN 0.078 nan 8.180 nan 0.000 0.553 17 K N 1.253 122.013 120.400 0.600 0.000 2.205 17 K HA 0.129 4.450 4.320 0.001 0.000 0.279 17 K C 1.071 178.048 176.600 0.628 0.000 1.027 17 K CA -0.226 56.372 56.287 0.519 0.000 0.932 17 K CB 1.328 34.135 32.500 0.512 0.000 1.032 17 K HN 0.512 nan 8.250 nan 0.000 0.466 18 S N 2.451 118.375 115.700 0.374 0.000 2.501 18 S HA -0.116 4.354 4.470 0.001 0.000 0.220 18 S C 1.793 176.506 174.600 0.188 0.000 0.997 18 S CA 0.023 58.365 58.200 0.237 0.000 0.919 18 S CB -0.301 62.697 63.200 -0.336 0.000 0.778 18 S HN 0.703 nan 8.310 nan 0.000 0.523 19 Y N 3.010 123.330 120.300 0.033 0.000 2.030 19 Y HA -0.105 4.446 4.550 0.001 0.000 0.274 19 Y C 1.900 177.749 175.900 -0.084 0.000 1.153 19 Y CA 1.747 59.772 58.100 -0.126 0.000 1.115 19 Y CB -0.764 37.480 38.460 -0.360 0.000 0.969 19 Y HN 0.264 nan 8.280 nan 0.000 0.488 20 L N -1.161 120.009 121.223 -0.088 0.000 2.275 20 L HA -0.210 4.131 4.340 0.001 0.000 0.215 20 L C 2.225 179.086 176.870 -0.015 0.000 1.119 20 L CA 1.327 56.096 54.840 -0.117 0.000 0.790 20 L CB -0.764 41.429 42.059 0.224 0.000 0.919 20 L HN 0.342 nan 8.230 nan 0.000 0.443 21 Y N 0.780 120.940 120.300 -0.233 0.000 2.184 21 Y HA -0.197 4.354 4.550 0.001 0.000 0.290 21 Y C 2.802 178.485 175.900 -0.361 0.000 1.129 21 Y CA 1.297 58.969 58.100 -0.714 0.000 1.144 21 Y CB -0.017 38.053 38.460 -0.650 0.000 0.995 21 Y HN 0.077 nan 8.280 nan 0.000 0.513 22 Q N 0.579 120.260 119.800 -0.199 0.000 2.112 22 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 22 Q C 2.428 178.278 176.000 -0.251 0.000 0.987 22 Q CA 1.906 57.577 55.803 -0.220 0.000 0.858 22 Q CB -0.669 27.994 28.738 -0.126 0.000 0.905 22 Q HN 0.572 nan 8.270 nan 0.000 0.420 23 L N 0.376 121.426 121.223 -0.288 0.000 1.989 23 L HA -0.262 4.079 4.340 0.001 0.000 0.211 23 L C 2.738 179.562 176.870 -0.077 0.000 1.071 23 L CA 1.733 56.472 54.840 -0.168 0.000 0.749 23 L CB -0.639 41.198 42.059 -0.371 0.000 0.890 23 L HN 0.334 nan 8.230 nan 0.000 0.431 24 Q N -0.299 119.404 119.800 -0.163 0.000 2.133 24 Q HA -0.283 4.057 4.340 0.001 0.000 0.208 24 Q C 2.249 178.115 176.000 -0.224 0.000 0.991 24 Q CA 1.852 57.578 55.803 -0.127 0.000 0.867 24 Q CB 0.043 28.758 28.738 -0.039 0.000 0.911 24 Q HN 0.418 nan 8.270 nan 0.000 0.417 25 Q N 0.461 120.059 119.800 -0.337 0.000 2.124 25 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 25 Q C 1.643 177.499 176.000 -0.239 0.000 0.977 25 Q CA 1.718 57.357 55.803 -0.273 0.000 0.850 25 Q CB -0.096 28.471 28.738 -0.284 0.000 0.901 25 Q HN 0.626 nan 8.270 nan 0.000 0.429 26 E N 0.540 120.595 120.200 -0.242 0.000 2.285 26 E HA 0.128 4.478 4.350 0.001 0.000 0.194 26 E C 0.306 176.505 176.600 -0.669 0.000 0.997 26 E CA 0.165 56.385 56.400 -0.300 0.000 0.845 26 E CB 0.084 29.733 29.700 -0.086 0.000 0.782 26 E HN 0.228 nan 8.360 nan 0.000 0.491 27 A N 3.377 125.732 122.820 -0.775 0.000 2.565 27 A HA 0.045 4.366 4.320 0.001 0.000 0.237 27 A C -2.032 175.164 177.584 -0.646 0.000 1.053 27 A CA -0.862 50.620 52.037 -0.925 0.000 0.755 27 A CB -0.252 18.496 19.000 -0.419 0.000 0.980 27 A HN -0.023 nan 8.150 nan 0.000 0.506 28 P HA 0.203 nan 4.420 nan 0.000 0.275 28 P C -0.617 176.542 177.300 -0.235 0.000 1.228 28 P CA -0.028 62.873 63.100 -0.332 0.000 0.786 28 P CB 0.546 32.171 31.700 -0.124 0.000 0.927 29 H N 1.228 120.268 119.070 -0.050 0.000 2.505 29 H HA 0.322 4.878 4.556 0.001 0.000 0.355 29 H C -1.829 173.512 175.328 0.021 0.000 1.179 29 H CA -1.978 54.057 56.048 -0.022 0.000 1.343 29 H CB -0.594 29.179 29.762 0.019 0.000 1.501 29 H HN 0.263 nan 8.280 nan 0.000 0.569 30 P HA 0.116 nan 4.420 nan 0.000 0.266 30 P C -0.383 177.119 177.300 0.338 0.000 1.195 30 P CA 0.253 63.472 63.100 0.198 0.000 0.768 30 P CB 0.591 32.301 31.700 0.017 0.000 0.838 31 R N 2.217 122.946 120.500 0.381 0.000 2.487 31 R HA 0.263 4.603 4.340 0.001 0.000 0.288 31 R C 0.013 176.270 176.300 -0.073 0.000 1.394 31 R CA -0.755 55.453 56.100 0.180 0.000 1.155 31 R CB 1.274 31.636 30.300 0.102 0.000 1.156 31 R HN 0.416 nan 8.270 nan 0.000 0.553 32 R N 3.747 124.115 120.500 -0.221 0.000 2.473 32 R HA 0.013 4.353 4.340 0.001 0.000 0.315 32 R C -0.167 175.915 176.300 -0.363 0.000 0.972 32 R CA 0.173 55.840 56.100 -0.722 0.000 1.047 32 R CB 0.417 30.556 30.300 -0.267 0.000 0.932 32 R HN 0.427 nan 8.270 nan 0.000 0.411 33 I N 5.838 126.182 120.570 -0.377 0.000 2.322 33 I HA 0.015 4.185 4.170 0.001 0.000 0.292 33 I C 0.619 176.719 176.117 -0.029 0.000 1.060 33 I CA 0.009 61.226 61.300 -0.138 0.000 1.309 33 I CB 0.754 38.688 38.000 -0.110 0.000 1.415 33 I HN 0.651 nan 8.210 nan 0.000 0.492 34 T N 2.729 117.260 114.554 -0.038 0.000 2.779 34 T HA 0.126 4.477 4.350 0.001 0.000 0.296 34 T C 0.162 174.821 174.700 -0.070 0.000 0.938 34 T CA -0.605 61.465 62.100 -0.050 0.000 1.119 34 T CB 0.742 69.580 68.868 -0.050 0.000 0.891 34 T HN 0.621 nan 8.240 nan 0.000 0.526 35 C N 5.324 124.482 119.300 -0.236 0.000 2.416 35 C HA 0.334 4.794 4.460 0.001 0.000 0.355 35 C C 1.133 176.015 174.990 -0.181 0.000 1.211 35 C CA -0.406 58.386 59.018 -0.375 0.000 1.699 35 C CB -1.587 25.649 27.740 -0.840 0.000 2.310 35 C HN 0.982 nan 8.230 nan 0.000 0.539 36 T N 4.951 119.439 114.554 -0.109 0.000 3.781 36 T HA 0.260 4.611 4.350 0.001 0.000 0.286 36 T C -0.189 174.472 174.700 -0.065 0.000 1.277 36 T CA 0.037 62.096 62.100 -0.069 0.000 1.136 36 T CB -0.666 68.175 68.868 -0.044 0.000 1.202 36 T HN 0.780 nan 8.240 nan 0.000 0.884 37 C N 2.520 121.777 119.300 -0.072 0.000 2.931 37 C HA 0.404 4.865 4.460 0.001 0.000 0.370 37 C C -0.638 174.332 174.990 -0.033 0.000 1.071 37 C CA -0.971 58.012 59.018 -0.059 0.000 1.266 37 C CB 1.527 29.211 27.740 -0.093 0.000 1.691 37 C HN 0.771 nan 8.230 nan 0.000 0.511 38 E N 2.394 122.584 120.200 -0.017 0.000 2.229 38 E HA 0.621 4.971 4.350 0.001 0.000 0.283 38 E C -0.920 175.691 176.600 0.017 0.000 1.030 38 E CA 0.042 56.440 56.400 -0.002 0.000 0.836 38 E CB 0.921 30.618 29.700 -0.006 0.000 1.068 38 E HN 0.484 nan 8.360 nan 0.000 0.401 39 V N 2.986 122.928 119.914 0.046 0.000 2.540 39 V HA 0.537 4.657 4.120 0.001 0.000 0.302 39 V C 0.316 176.460 176.094 0.083 0.000 1.035 39 V CA -0.611 61.745 62.300 0.093 0.000 0.873 39 V CB 1.161 33.110 31.823 0.211 0.000 0.992 39 V HN 0.817 nan 8.190 nan 0.000 0.428 40 E N 1.845 122.091 120.200 0.077 0.000 2.392 40 E HA 0.416 4.767 4.350 0.001 0.000 0.264 40 E C 0.954 177.599 176.600 0.075 0.000 1.024 40 E CA 0.357 56.790 56.400 0.056 0.000 0.903 40 E CB -0.443 29.287 29.700 0.050 0.000 0.963 40 E HN 2.118 nan 8.360 nan 0.000 0.432 41 N N 1.121 119.839 118.700 0.029 0.000 2.705 41 N HA -0.203 4.537 4.740 0.001 0.000 0.255 41 N C 0.403 175.891 175.510 -0.037 0.000 1.008 41 N CA 1.408 54.466 53.050 0.012 0.000 0.742 41 N CB -1.587 36.940 38.487 0.066 0.000 0.906 41 N HN 0.849 nan 8.380 nan 0.000 0.541 42 R N 0.292 120.706 120.500 -0.143 0.000 2.265 42 R HA 0.433 4.773 4.340 0.001 0.000 0.314 42 R C -2.462 173.490 176.300 -0.581 0.000 1.053 42 R CA -1.214 54.613 56.100 -0.455 0.000 0.931 42 R CB 0.586 30.693 30.300 -0.323 0.000 1.024 42 R HN 0.336 nan 8.270 nan 0.000 0.457 43 P HA 0.119 nan 4.420 nan 0.000 0.271 43 P C 0.071 176.805 177.300 -0.943 0.000 1.216 43 P CA 0.068 62.547 63.100 -1.035 0.000 0.771 43 P CB 1.039 31.676 31.700 -1.771 0.000 0.864 44 K N 1.871 121.889 120.400 -0.638 0.000 2.360 44 K HA -0.184 4.137 4.320 0.001 0.000 0.201 44 K C 1.449 177.850 176.600 -0.331 0.000 1.046 44 K CA 1.937 58.004 56.287 -0.366 0.000 0.940 44 K CB -1.778 30.613 32.500 -0.182 0.000 0.748 44 K HN 0.799 nan 8.250 nan 0.000 0.465 45 Y N -2.682 117.355 120.300 -0.438 0.000 2.510 45 Y HA 0.392 4.942 4.550 0.001 0.000 0.273 45 Y C 0.522 176.216 175.900 -0.343 0.000 1.119 45 Y CA -1.406 56.407 58.100 -0.479 0.000 1.286 45 Y CB -0.331 37.536 38.460 -0.988 0.000 1.061 45 Y HN 0.140 nan 8.280 nan 0.000 0.542 46 Y N 1.130 121.223 120.300 -0.345 0.000 2.403 46 Y HA 0.692 5.243 4.550 0.001 0.000 0.323 46 Y C 0.901 176.699 175.900 -0.171 0.000 1.226 46 Y CA -1.490 56.489 58.100 -0.201 0.000 1.235 46 Y CB 1.231 39.497 38.460 -0.323 0.000 1.248 46 Y HN 0.102 nan 8.280 nan 0.000 0.489 47 G N 0.506 109.390 108.800 0.140 0.000 3.286 47 G HA2 0.242 4.203 3.960 0.001 0.000 0.166 47 G HA3 0.242 4.203 3.960 0.001 0.000 0.166 47 G C 0.517 175.463 174.900 0.077 0.000 1.155 47 G CA -0.745 44.396 45.100 0.067 0.000 0.871 47 G HN 0.514 nan 8.290 nan 0.000 0.637 48 R N 0.891 121.414 120.500 0.038 0.000 2.241 48 R HA -0.037 4.303 4.340 0.001 0.000 0.224 48 R C 2.245 178.529 176.300 -0.028 0.000 1.101 48 R CA 1.303 57.399 56.100 -0.007 0.000 0.995 48 R CB 0.049 30.335 30.300 -0.023 0.000 0.870 48 R HN 0.654 nan 8.270 nan 0.000 0.463 49 E N 0.451 120.673 120.200 0.036 0.000 2.347 49 E HA -0.151 4.199 4.350 0.001 0.000 0.196 49 E C 0.136 176.841 176.600 0.174 0.000 1.008 49 E CA 0.359 56.798 56.400 0.066 0.000 0.852 49 E CB -0.244 29.491 29.700 0.057 0.000 0.783 49 E HN 0.149 nan 8.360 nan 0.000 0.505 50 F N 1.813 121.737 119.950 -0.043 0.000 2.467 50 F HA 0.127 4.654 4.527 0.001 0.000 0.362 50 F C 0.492 176.231 175.800 -0.103 0.000 1.090 50 F CA -0.030 57.951 58.000 -0.031 0.000 1.202 50 F CB 0.693 39.662 39.000 -0.051 0.000 1.113 50 F HN -0.130 nan 8.300 nan 0.000 0.541 51 H N 3.587 122.231 119.070 -0.711 0.000 3.058 51 H HA 0.347 4.904 4.556 0.001 0.000 0.266 51 H C 1.047 176.050 175.328 -0.542 0.000 1.135 51 H CA 0.260 56.035 56.048 -0.455 0.000 1.174 51 H CB 0.184 29.773 29.762 -0.288 0.000 1.581 51 H HN 0.881 nan 8.280 nan 0.000 0.553 52 G N 1.256 109.471 108.800 -0.975 0.000 2.569 52 G HA2 -0.368 3.593 3.960 0.001 0.000 0.259 52 G HA3 -0.368 3.593 3.960 0.001 0.000 0.259 52 G C 0.096 174.877 174.900 -0.199 0.000 1.263 52 G CA -0.081 44.763 45.100 -0.427 0.000 0.928 52 G HN 0.328 nan 8.290 nan 0.000 0.572 53 M N 1.677 121.241 119.600 -0.060 0.000 2.201 53 M HA 0.554 5.035 4.480 0.001 0.000 0.345 53 M C 0.563 176.837 176.300 -0.044 0.000 1.352 53 M CA -0.432 54.843 55.300 -0.041 0.000 1.218 53 M CB -0.513 32.082 32.600 -0.009 0.000 1.512 53 M HN 0.584 nan 8.290 nan 0.000 0.447 54 I N 1.289 121.824 120.570 -0.059 0.000 2.910 54 I HA 0.716 4.887 4.170 0.001 0.000 0.310 54 I C 0.124 176.211 176.117 -0.050 0.000 1.043 54 I CA -0.916 60.354 61.300 -0.050 0.000 1.053 54 I CB 1.998 39.963 38.000 -0.058 0.000 1.242 54 I HN 0.581 nan 8.210 nan 0.000 0.452 55 S N 2.993 118.667 115.700 -0.042 0.000 2.617 55 S HA 0.351 4.821 4.470 0.001 0.000 0.259 55 S C 0.816 175.386 174.600 -0.049 0.000 1.301 55 S CA -0.523 57.653 58.200 -0.040 0.000 0.984 55 S CB 1.140 64.321 63.200 -0.032 0.000 0.954 55 S HN 0.797 nan 8.310 nan 0.000 0.572 56 R N 0.472 120.945 120.500 -0.044 0.000 2.093 56 R HA 0.015 4.355 4.340 0.001 0.000 0.224 56 R C 2.219 178.492 176.300 -0.046 0.000 1.101 56 R CA 1.276 57.347 56.100 -0.047 0.000 0.979 56 R CB -0.429 29.846 30.300 -0.041 0.000 0.877 56 R HN 0.711 nan 8.270 nan 0.000 0.441 57 E N 1.118 121.295 120.200 -0.038 0.000 2.085 57 E HA -0.206 4.145 4.350 0.001 0.000 0.194 57 E C 1.957 178.533 176.600 -0.041 0.000 0.994 57 E CA 1.596 57.975 56.400 -0.035 0.000 0.801 57 E CB -0.253 29.430 29.700 -0.028 0.000 0.743 57 E HN 0.369 nan 8.360 nan 0.000 0.453 58 A N 1.157 123.950 122.820 -0.045 0.000 1.865 58 A HA -0.157 4.163 4.320 0.001 0.000 0.217 58 A C 2.415 179.953 177.584 -0.077 0.000 1.191 58 A CA 2.089 54.094 52.037 -0.052 0.000 0.623 58 A CB -1.054 17.916 19.000 -0.050 0.000 0.826 58 A HN 0.308 nan 8.150 nan 0.000 0.444 59 A N -0.118 122.648 122.820 -0.090 0.000 1.908 59 A HA -0.216 4.104 4.320 0.001 0.000 0.218 59 A C 1.804 179.335 177.584 -0.087 0.000 1.181 59 A CA 1.966 53.933 52.037 -0.117 0.000 0.627 59 A CB -0.692 18.244 19.000 -0.105 0.000 0.818 59 A HN 0.487 nan 8.150 nan 0.000 0.445 60 D N -0.827 119.537 120.400 -0.061 0.000 2.123 60 D HA -0.160 4.480 4.640 0.001 0.000 0.196 60 D C 2.052 178.326 176.300 -0.043 0.000 0.992 60 D CA 1.398 55.371 54.000 -0.045 0.000 0.833 60 D CB -0.278 40.501 40.800 -0.036 0.000 0.954 60 D HN 0.384 nan 8.370 nan 0.000 0.455 61 Q N 0.165 119.938 119.800 -0.045 0.000 2.167 61 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 61 Q C 2.282 178.256 176.000 -0.043 0.000 0.970 61 Q CA 0.511 56.291 55.803 -0.038 0.000 0.855 61 Q CB -0.032 28.686 28.738 -0.033 0.000 0.911 61 Q HN 0.374 nan 8.270 nan 0.000 0.438 62 L N -0.497 120.688 121.223 -0.063 0.000 2.375 62 L HA -0.001 4.340 4.340 0.001 0.000 0.215 62 L C 2.079 178.907 176.870 -0.071 0.000 1.108 62 L CA 0.243 55.039 54.840 -0.072 0.000 0.830 62 L CB -0.087 41.900 42.059 -0.120 0.000 0.959 62 L HN 0.126 nan 8.230 nan 0.000 0.457 63 L N 0.137 121.321 121.223 -0.065 0.000 2.307 63 L HA -0.024 4.316 4.340 0.001 0.000 0.211 63 L C 2.449 179.307 176.870 -0.020 0.000 1.099 63 L CA 0.406 55.221 54.840 -0.041 0.000 0.816 63 L CB -0.160 41.882 42.059 -0.029 0.000 0.952 63 L HN 0.266 nan 8.230 nan 0.000 0.455 64 I N -1.636 118.920 120.570 -0.023 0.000 2.657 64 I HA -0.178 3.993 4.170 0.001 0.000 0.261 64 I C 2.372 178.480 176.117 -0.014 0.000 1.212 64 I CA 1.225 62.515 61.300 -0.018 0.000 1.453 64 I CB -0.742 37.245 38.000 -0.021 0.000 1.092 64 I HN 0.120 nan 8.210 nan 0.000 0.452 65 V N 0.243 120.149 119.914 -0.014 0.000 2.490 65 V HA 0.182 4.302 4.120 0.001 0.000 0.250 65 V C 1.060 177.151 176.094 -0.005 0.000 1.061 65 V CA 0.838 63.131 62.300 -0.011 0.000 1.064 65 V CB -1.532 30.284 31.823 -0.013 0.000 0.670 65 V HN 0.673 nan 8.190 nan 0.000 0.461 66 A N -0.721 122.100 122.820 0.002 0.000 2.597 66 A HA 0.622 4.943 4.320 0.001 0.000 0.292 66 A C -0.932 176.667 177.584 0.025 0.000 1.057 66 A CA -0.432 51.610 52.037 0.009 0.000 0.674 66 A CB 0.898 19.905 19.000 0.012 0.000 1.278 66 A HN 0.297 nan 8.150 nan 0.000 0.416 67 E N 0.151 120.366 120.200 0.026 0.000 2.344 67 E HA 0.441 4.791 4.350 0.001 0.000 0.270 67 E C 1.201 177.853 176.600 0.087 0.000 1.021 67 E CA 1.766 58.196 56.400 0.050 0.000 0.887 67 E CB 0.474 30.189 29.700 0.026 0.000 0.997 67 E HN 2.204 nan 8.360 nan 0.000 0.429 68 G N 3.075 111.957 108.800 0.137 0.000 2.176 68 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 68 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 68 G C 0.242 175.260 174.900 0.196 0.000 0.979 68 G CA 0.229 45.422 45.100 0.156 0.000 0.641 68 G HN 0.581 nan 8.290 nan 0.000 0.530 69 S N 0.249 116.033 115.700 0.139 0.000 2.560 69 S HA 0.534 5.004 4.470 0.001 0.000 0.284 69 S C -0.154 174.548 174.600 0.171 0.000 1.327 69 S CA 0.772 59.034 58.200 0.102 0.000 1.055 69 S CB 0.413 63.629 63.200 0.026 0.000 0.868 69 S HN 1.284 nan 8.310 nan 0.000 0.506 70 Y N 0.538 120.842 120.300 0.006 0.000 2.571 70 Y HA 0.764 5.315 4.550 0.001 0.000 0.341 70 Y C -1.353 174.530 175.900 -0.028 0.000 1.076 70 Y CA -1.717 56.377 58.100 -0.009 0.000 1.029 70 Y CB 0.659 39.114 38.460 -0.009 0.000 1.308 70 Y HN 0.485 nan 8.280 nan 0.000 0.461 71 L N 0.811 122.050 121.223 0.028 0.000 2.479 71 L HA 0.794 5.135 4.340 0.001 0.000 0.255 71 L C -1.571 175.315 176.870 0.027 0.000 1.026 71 L CA -1.473 53.331 54.840 -0.059 0.000 0.842 71 L CB 1.931 43.767 42.059 -0.371 0.000 1.444 71 L HN 0.712 nan 8.230 nan 0.000 0.409 72 I N 1.219 121.801 120.570 0.020 0.000 2.460 72 I HA 0.735 4.906 4.170 0.001 0.000 0.298 72 I C -0.214 175.820 176.117 -0.137 0.000 0.989 72 I CA -0.562 60.703 61.300 -0.058 0.000 1.173 72 I CB 1.616 39.500 38.000 -0.194 0.000 1.338 72 I HN 0.845 nan 8.210 nan 0.000 0.456 73 R N 3.507 123.945 120.500 -0.104 0.000 2.799 73 R HA 0.551 4.891 4.340 0.001 0.000 0.270 73 R C -1.221 175.098 176.300 0.032 0.000 1.010 73 R CA -0.973 55.027 56.100 -0.166 0.000 0.916 73 R CB 1.688 31.902 30.300 -0.143 0.000 1.228 73 R HN 0.495 nan 8.270 nan 0.000 0.469 74 E N 1.265 121.473 120.200 0.013 0.000 2.259 74 E HA 0.096 4.446 4.350 0.001 0.000 0.281 74 E C -0.772 175.796 176.600 -0.053 0.000 1.027 74 E CA -0.426 55.995 56.400 0.035 0.000 0.838 74 E CB 1.367 31.112 29.700 0.076 0.000 1.066 74 E HN 0.528 nan 8.360 nan 0.000 0.401 75 S N 3.365 119.005 115.700 -0.100 0.000 2.516 75 S HA -0.005 4.465 4.470 0.001 0.000 0.282 75 S C 0.836 175.399 174.600 -0.062 0.000 1.286 75 S CA 0.067 58.222 58.200 -0.075 0.000 1.066 75 S CB 0.939 64.090 63.200 -0.081 0.000 0.884 75 S HN 0.659 nan 8.310 nan 0.000 0.491 76 Q N 3.595 123.368 119.800 -0.044 0.000 2.187 76 Q HA -0.009 4.331 4.340 0.001 0.000 0.199 76 Q C 2.226 178.209 176.000 -0.028 0.000 0.957 76 Q CA 1.065 56.848 55.803 -0.033 0.000 0.857 76 Q CB 0.044 28.765 28.738 -0.028 0.000 0.929 76 Q HN 0.706 nan 8.270 nan 0.000 0.453 77 R N 0.247 120.731 120.500 -0.028 0.000 2.062 77 R HA -0.045 4.296 4.340 0.001 0.000 0.229 77 R C 1.293 177.581 176.300 -0.020 0.000 1.128 77 R CA 1.455 57.544 56.100 -0.020 0.000 0.960 77 R CB -0.024 30.266 30.300 -0.017 0.000 0.855 77 R HN 0.103 nan 8.270 nan 0.000 0.432 78 Q N 1.647 121.429 119.800 -0.030 0.000 2.644 78 Q HA 0.322 4.662 4.340 0.001 0.000 0.245 78 Q C -2.604 173.357 176.000 -0.064 0.000 1.064 78 Q CA -2.326 53.457 55.803 -0.033 0.000 0.860 78 Q CB 0.581 29.306 28.738 -0.021 0.000 1.145 78 Q HN 0.038 nan 8.270 nan 0.000 0.515 79 P HA 0.303 nan 4.420 nan 0.000 0.268 79 P C 1.190 178.427 177.300 -0.103 0.000 1.208 79 P CA 1.916 64.971 63.100 -0.075 0.000 0.777 79 P CB 1.064 32.744 31.700 -0.033 0.000 0.875 80 G N 0.304 109.000 108.800 -0.174 0.000 2.179 80 G HA2 -0.186 3.775 3.960 0.001 0.000 0.260 80 G HA3 -0.186 3.775 3.960 0.001 0.000 0.260 80 G C 0.106 174.766 174.900 -0.399 0.000 0.977 80 G CA 0.241 45.225 45.100 -0.194 0.000 0.641 80 G HN 0.675 nan 8.290 nan 0.000 0.533 81 T N -0.105 114.132 114.554 -0.528 0.000 2.876 81 T HA 0.649 5.000 4.350 0.001 0.000 0.289 81 T C -1.011 173.346 174.700 -0.572 0.000 1.014 81 T CA -0.388 61.441 62.100 -0.452 0.000 0.986 81 T CB 1.701 70.476 68.868 -0.154 0.000 1.021 81 T HN 0.239 nan 8.240 nan 0.000 0.458 82 Y N 0.491 120.850 120.300 0.099 0.000 2.487 82 Y HA 0.648 5.198 4.550 0.001 0.000 0.337 82 Y C 0.725 176.627 175.900 0.004 0.000 1.076 82 Y CA -0.881 57.285 58.100 0.109 0.000 1.115 82 Y CB 1.956 40.580 38.460 0.274 0.000 1.235 82 Y HN 0.453 nan 8.280 nan 0.000 0.468 83 T N 3.407 118.036 114.554 0.126 0.000 2.879 83 T HA 0.344 4.694 4.350 0.001 0.000 0.290 83 T C -1.321 173.406 174.700 0.045 0.000 0.993 83 T CA -0.617 61.513 62.100 0.049 0.000 0.975 83 T CB 0.997 69.870 68.868 0.008 0.000 0.981 83 T HN 0.475 nan 8.240 nan 0.000 0.439 84 L N 3.958 125.226 121.223 0.075 0.000 2.313 84 L HA 0.738 5.078 4.340 0.001 0.000 0.282 84 L C -0.095 176.864 176.870 0.147 0.000 1.092 84 L CA -0.029 54.868 54.840 0.096 0.000 0.831 84 L CB 0.075 42.186 42.059 0.087 0.000 1.159 84 L HN 0.730 nan 8.230 nan 0.000 0.442 85 A N 6.055 128.934 122.820 0.099 0.000 2.303 85 A HA 0.704 5.025 4.320 0.001 0.000 0.320 85 A C -1.306 176.357 177.584 0.131 0.000 1.192 85 A CA -0.538 51.547 52.037 0.079 0.000 0.821 85 A CB 0.954 19.950 19.000 -0.008 0.000 1.188 85 A HN 0.741 nan 8.150 nan 0.000 0.492 86 L N 2.016 123.340 121.223 0.167 0.000 2.410 86 L HA 0.755 5.095 4.340 0.001 0.000 0.270 86 L C -0.361 176.616 176.870 0.180 0.000 0.983 86 L CA -0.583 54.380 54.840 0.205 0.000 0.822 86 L CB 1.970 44.190 42.059 0.270 0.000 1.285 86 L HN 0.684 nan 8.230 nan 0.000 0.409 87 R N 4.326 124.926 120.500 0.165 0.000 2.196 87 R HA 0.577 4.917 4.340 0.001 0.000 0.340 87 R C -1.929 174.510 176.300 0.232 0.000 1.043 87 R CA -0.037 56.149 56.100 0.144 0.000 0.883 87 R CB 0.019 30.371 30.300 0.087 0.000 1.078 87 R HN 0.570 nan 8.270 nan 0.000 0.462 88 F N 2.856 122.842 119.950 0.060 0.000 2.604 88 F HA 0.463 4.991 4.527 0.001 0.000 0.316 88 F C 0.495 176.325 175.800 0.051 0.000 1.136 88 F CA 0.059 58.098 58.000 0.065 0.000 0.989 88 F CB 2.092 41.147 39.000 0.092 0.000 1.258 88 F HN 0.662 nan 8.300 nan 0.000 0.451 89 G N 3.496 111.722 108.800 -0.957 0.000 2.182 89 G HA2 0.174 4.134 3.960 0.001 0.000 0.248 89 G HA3 0.174 4.134 3.960 0.001 0.000 0.248 89 G C 0.671 175.397 174.900 -0.290 0.000 1.042 89 G CA 0.983 45.643 45.100 -0.733 0.000 0.775 89 G HN 2.456 nan 8.290 nan 0.000 0.501 90 S N -1.990 113.591 115.700 -0.198 0.000 3.587 90 S HA 0.084 4.554 4.470 0.001 0.000 0.337 90 S C 0.598 175.159 174.600 -0.065 0.000 1.119 90 S CA 2.924 61.063 58.200 -0.102 0.000 0.976 90 S CB -1.597 61.546 63.200 -0.095 0.000 0.922 90 S HN 2.631 nan 8.310 nan 0.000 0.503 91 Q N -1.731 118.042 119.800 -0.045 0.000 2.630 91 Q HA 0.689 5.029 4.340 0.001 0.000 0.295 91 Q C -1.033 174.981 176.000 0.024 0.000 0.944 91 Q CA -0.696 55.099 55.803 -0.014 0.000 0.766 91 Q CB 0.718 29.445 28.738 -0.018 0.000 1.471 91 Q HN 0.330 nan 8.270 nan 0.000 0.416 92 T N 2.315 116.878 114.554 0.014 0.000 2.744 92 T HA 0.483 4.834 4.350 0.001 0.000 0.291 92 T C -0.717 173.987 174.700 0.007 0.000 0.957 92 T CA -0.756 61.357 62.100 0.021 0.000 1.002 92 T CB 0.409 69.273 68.868 -0.006 0.000 0.919 92 T HN 0.267 nan 8.240 nan 0.000 0.468 93 R N 3.520 124.038 120.500 0.031 0.000 2.393 93 R HA 0.452 4.793 4.340 0.001 0.000 0.310 93 R C -0.497 175.701 176.300 -0.170 0.000 0.968 93 R CA -0.832 55.216 56.100 -0.087 0.000 0.867 93 R CB 0.713 31.011 30.300 -0.003 0.000 1.124 93 R HN 0.500 nan 8.270 nan 0.000 0.450 94 N N 2.768 121.267 118.700 -0.335 0.000 2.400 94 N HA 0.447 5.188 4.740 0.001 0.000 0.288 94 N C -0.921 174.309 175.510 -0.467 0.000 1.024 94 N CA -0.207 52.698 53.050 -0.241 0.000 0.894 94 N CB 1.258 39.662 38.487 -0.138 0.000 1.173 94 N HN 0.304 nan 8.380 nan 0.000 0.487 95 F N 0.338 120.286 119.950 -0.003 0.000 2.540 95 F HA 0.452 4.980 4.527 0.001 0.000 0.317 95 F C 0.871 176.649 175.800 -0.038 0.000 1.104 95 F CA -1.055 56.944 58.000 -0.002 0.000 0.913 95 F CB 1.685 40.690 39.000 0.008 0.000 1.170 95 F HN 0.004 nan 8.300 nan 0.000 0.450 96 R N 2.861 123.423 120.500 0.102 0.000 2.489 96 R HA 0.400 4.741 4.340 0.001 0.000 0.287 96 R C -0.805 175.362 176.300 -0.223 0.000 1.053 96 R CA -0.226 55.810 56.100 -0.106 0.000 1.036 96 R CB 0.423 30.615 30.300 -0.179 0.000 0.966 96 R HN 0.570 nan 8.270 nan 0.000 0.432 97 L N 3.455 124.514 121.223 -0.273 0.000 2.360 97 L HA 0.476 4.817 4.340 0.001 0.000 0.271 97 L C -0.746 175.798 176.870 -0.544 0.000 1.057 97 L CA -0.745 53.965 54.840 -0.217 0.000 0.803 97 L CB 0.796 42.914 42.059 0.099 0.000 1.207 97 L HN 0.510 nan 8.230 nan 0.000 0.445 98 Y N 0.814 120.967 120.300 -0.244 0.000 2.581 98 Y HA 0.500 5.050 4.550 0.001 0.000 0.345 98 Y C -1.025 174.596 175.900 -0.466 0.000 1.036 98 Y CA -0.849 56.975 58.100 -0.461 0.000 1.042 98 Y CB 1.971 39.835 38.460 -0.994 0.000 1.289 98 Y HN 0.318 nan 8.280 nan 0.000 0.471 99 Y N 2.210 122.388 120.300 -0.204 0.000 2.401 99 Y HA 0.379 4.929 4.550 0.001 0.000 0.330 99 Y C -1.246 174.565 175.900 -0.147 0.000 1.071 99 Y CA -1.177 56.758 58.100 -0.275 0.000 1.049 99 Y CB 1.462 39.511 38.460 -0.686 0.000 1.239 99 Y HN 0.691 nan 8.280 nan 0.000 0.437 100 D N 2.875 122.948 120.400 -0.546 0.000 2.837 100 D HA 0.379 5.020 4.640 0.001 0.000 0.340 100 D C 1.042 176.953 176.300 -0.648 0.000 1.451 100 D CA 0.243 53.990 54.000 -0.423 0.000 0.798 100 D CB 0.487 41.232 40.800 -0.090 0.000 1.169 100 D HN 0.961 nan 8.370 nan 0.000 0.449 101 G N 0.109 108.075 108.800 -1.391 0.000 2.313 101 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 101 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 101 G C 0.095 174.567 174.900 -0.713 0.000 1.023 101 G CA -0.314 44.284 45.100 -0.836 0.000 0.626 101 G HN 0.357 nan 8.290 nan 0.000 0.503 102 K N 0.787 120.798 120.400 -0.649 0.000 2.328 102 K HA 0.532 4.853 4.320 0.001 0.000 0.246 102 K C -0.803 175.740 176.600 -0.095 0.000 0.955 102 K CA -0.850 55.299 56.287 -0.230 0.000 0.817 102 K CB 1.442 33.914 32.500 -0.046 0.000 1.208 102 K HN 0.396 nan 8.250 nan 0.000 0.432 103 H N 1.801 121.092 119.070 0.367 0.000 2.487 103 H HA 0.381 4.937 4.556 0.001 0.000 0.333 103 H C -0.368 175.311 175.328 0.586 0.000 1.114 103 H CA -0.152 56.170 56.048 0.457 0.000 1.310 103 H CB 0.662 30.671 29.762 0.413 0.000 1.462 103 H HN 0.506 nan 8.280 nan 0.000 0.516 104 F N -1.094 119.119 119.950 0.439 0.000 2.688 104 F HA 0.291 4.818 4.527 0.001 0.000 0.308 104 F C 0.022 176.050 175.800 0.381 0.000 1.117 104 F CA -1.014 57.228 58.000 0.404 0.000 0.976 104 F CB 0.453 39.602 39.000 0.249 0.000 1.291 104 F HN 0.211 nan 8.300 nan 0.000 0.439 105 V N -0.379 119.787 119.914 0.419 0.000 3.212 105 V HA 0.706 4.827 4.120 0.001 0.000 0.244 105 V C 0.812 177.180 176.094 0.457 0.000 1.151 105 V CA 1.201 63.703 62.300 0.335 0.000 1.119 105 V CB 0.023 31.942 31.823 0.160 0.000 0.838 105 V HN 1.156 nan 8.190 nan 0.000 0.470 106 G N 0.061 109.118 108.800 0.428 0.000 3.387 106 G HA2 0.338 4.298 3.960 0.001 0.000 0.194 106 G HA3 0.338 4.298 3.960 0.001 0.000 0.194 106 G C 0.518 175.566 174.900 0.246 0.000 1.417 106 G CA 0.490 45.781 45.100 0.318 0.000 0.777 106 G HN 0.287 nan 8.290 nan 0.000 0.721 107 E N 0.232 120.497 120.200 0.109 0.000 2.170 107 E HA 0.078 4.429 4.350 0.001 0.000 0.191 107 E C 0.278 176.821 176.600 -0.094 0.000 0.981 107 E CA 0.451 56.840 56.400 -0.018 0.000 0.830 107 E CB 0.130 29.811 29.700 -0.033 0.000 0.775 107 E HN 0.196 nan 8.360 nan 0.000 0.470 108 K N 1.516 121.887 120.400 -0.047 0.000 2.249 108 K HA 0.283 4.603 4.320 0.001 0.000 0.280 108 K C -0.133 176.292 176.600 -0.292 0.000 1.033 108 K CA -0.074 56.068 56.287 -0.242 0.000 0.946 108 K CB 1.039 33.360 32.500 -0.298 0.000 1.005 108 K HN -0.110 nan 8.250 nan 0.000 0.469 109 R N 3.066 123.291 120.500 -0.458 0.000 2.360 109 R HA 0.326 4.666 4.340 0.001 0.000 0.318 109 R C -0.863 175.237 176.300 -0.335 0.000 0.950 109 R CA -0.531 55.417 56.100 -0.253 0.000 0.837 109 R CB 0.696 30.848 30.300 -0.247 0.000 1.165 109 R HN 0.420 nan 8.270 nan 0.000 0.458 110 F N 0.348 120.385 119.950 0.146 0.000 2.483 110 F HA 0.277 4.805 4.527 0.001 0.000 0.329 110 F C 1.543 177.461 175.800 0.196 0.000 1.064 110 F CA -0.741 57.343 58.000 0.140 0.000 0.986 110 F CB 1.541 40.627 39.000 0.144 0.000 1.218 110 F HN 0.447 nan 8.300 nan 0.000 0.484 111 E N 0.350 120.767 120.200 0.363 0.000 2.385 111 E HA 0.202 4.553 4.350 0.001 0.000 0.194 111 E C 0.259 177.085 176.600 0.377 0.000 1.013 111 E CA 0.553 57.130 56.400 0.296 0.000 0.866 111 E CB 0.284 30.093 29.700 0.182 0.000 0.832 111 E HN 0.673 nan 8.360 nan 0.000 0.500 112 S N -0.088 115.814 115.700 0.338 0.000 2.541 112 S HA 0.377 4.848 4.470 0.001 0.000 0.271 112 S C 0.433 175.009 174.600 -0.039 0.000 1.133 112 S CA -0.711 57.583 58.200 0.157 0.000 0.876 112 S CB 0.710 63.999 63.200 0.148 0.000 1.105 112 S HN -0.041 nan 8.310 nan 0.000 0.470 113 I N 0.863 121.261 120.570 -0.285 0.000 2.163 113 I HA -0.220 3.950 4.170 0.001 0.000 0.243 113 I C 2.361 178.306 176.117 -0.287 0.000 1.085 113 I CA 1.870 62.991 61.300 -0.298 0.000 1.347 113 I CB -0.249 37.626 38.000 -0.209 0.000 1.044 113 I HN 0.993 nan 8.210 nan 0.000 0.408 114 H N 1.082 120.033 119.070 -0.198 0.000 2.357 114 H HA -0.252 4.305 4.556 0.001 0.000 0.296 114 H C 1.816 177.010 175.328 -0.222 0.000 1.108 114 H CA 2.337 58.274 56.048 -0.185 0.000 1.273 114 H CB -0.140 29.600 29.762 -0.037 0.000 1.367 114 H HN 0.296 nan 8.280 nan 0.000 0.498 115 D N 0.088 120.376 120.400 -0.186 0.000 2.084 115 D HA -0.149 4.491 4.640 0.001 0.000 0.196 115 D C 2.507 178.472 176.300 -0.558 0.000 0.985 115 D CA 1.114 54.998 54.000 -0.195 0.000 0.826 115 D CB -0.642 40.237 40.800 0.131 0.000 0.978 115 D HN 0.426 nan 8.370 nan 0.000 0.456 116 L N 0.706 121.351 121.223 -0.964 0.000 2.021 116 L HA -0.222 4.118 4.340 0.001 0.000 0.215 116 L C 2.226 178.544 176.870 -0.920 0.000 1.074 116 L CA 1.313 55.157 54.840 -1.660 0.000 0.760 116 L CB -0.106 41.329 42.059 -1.039 0.000 0.889 116 L HN -0.106 nan 8.230 nan 0.000 0.433 117 V N -0.667 118.819 119.914 -0.714 0.000 2.548 117 V HA -0.230 3.891 4.120 0.001 0.000 0.249 117 V C 2.482 178.284 176.094 -0.487 0.000 1.055 117 V CA 2.006 63.930 62.300 -0.627 0.000 1.065 117 V CB -0.658 30.643 31.823 -0.870 0.000 0.681 117 V HN 0.553 nan 8.190 nan 0.000 0.462 118 T N -0.121 114.132 114.554 -0.502 0.000 2.652 118 T HA -0.267 4.083 4.350 0.001 0.000 0.267 118 T C 1.722 176.305 174.700 -0.194 0.000 1.039 118 T CA 2.129 64.033 62.100 -0.326 0.000 1.153 118 T CB -0.397 68.272 68.868 -0.332 0.000 0.863 118 T HN 0.575 nan 8.240 nan 0.000 0.428 119 D N 0.480 120.767 120.400 -0.189 0.000 2.144 119 D HA -0.035 4.605 4.640 0.001 0.000 0.199 119 D C 2.262 178.510 176.300 -0.088 0.000 0.984 119 D CA 1.255 55.236 54.000 -0.031 0.000 0.834 119 D CB -0.577 40.320 40.800 0.162 0.000 0.955 119 D HN 0.372 nan 8.370 nan 0.000 0.465 120 G N 0.274 108.924 108.800 -0.249 0.000 2.459 120 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 120 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 120 G C 1.664 176.424 174.900 -0.233 0.000 1.183 120 G CA 0.699 45.622 45.100 -0.295 0.000 0.776 120 G HN 0.335 nan 8.290 nan 0.000 0.552 121 L N 0.016 121.109 121.223 -0.216 0.000 2.141 121 L HA 0.077 4.417 4.340 0.001 0.000 0.209 121 L C 2.825 179.601 176.870 -0.157 0.000 1.094 121 L CA 0.338 55.057 54.840 -0.202 0.000 0.763 121 L CB -0.269 41.716 42.059 -0.124 0.000 0.908 121 L HN 0.196 nan 8.230 nan 0.000 0.437 122 I N -0.607 119.917 120.570 -0.077 0.000 2.226 122 I HA -0.289 3.881 4.170 0.001 0.000 0.245 122 I C 2.510 178.635 176.117 0.014 0.000 1.100 122 I CA 1.498 62.801 61.300 0.006 0.000 1.374 122 I CB -0.416 37.641 38.000 0.096 0.000 1.057 122 I HN 0.224 nan 8.210 nan 0.000 0.413 123 T N 1.221 115.794 114.554 0.032 0.000 2.708 123 T HA -0.138 4.213 4.350 0.001 0.000 0.266 123 T C 1.931 176.578 174.700 -0.088 0.000 1.037 123 T CA 1.342 63.483 62.100 0.069 0.000 1.146 123 T CB -0.315 68.618 68.868 0.108 0.000 0.865 123 T HN 0.204 nan 8.240 nan 0.000 0.435 124 L N -0.546 120.526 121.223 -0.251 0.000 2.017 124 L HA -0.108 4.232 4.340 0.001 0.000 0.208 124 L C 2.344 178.938 176.870 -0.460 0.000 1.073 124 L CA 1.564 56.093 54.840 -0.518 0.000 0.745 124 L CB -0.629 40.740 42.059 -1.150 0.000 0.894 124 L HN 0.233 nan 8.230 nan 0.000 0.432 125 Y N 0.718 120.722 120.300 -0.493 0.000 2.053 125 Y HA -0.309 4.242 4.550 0.001 0.000 0.277 125 Y C 2.433 178.259 175.900 -0.123 0.000 1.159 125 Y CA 1.768 59.811 58.100 -0.095 0.000 1.125 125 Y CB -0.230 38.186 38.460 -0.073 0.000 0.969 125 Y HN -0.004 nan 8.280 nan 0.000 0.492 126 I N -0.150 120.301 120.570 -0.197 0.000 2.163 126 I HA -0.280 3.891 4.170 0.001 0.000 0.240 126 I C 2.241 178.118 176.117 -0.401 0.000 1.081 126 I CA 1.769 62.800 61.300 -0.449 0.000 1.353 126 I CB -0.534 36.994 38.000 -0.787 0.000 1.054 126 I HN 0.296 nan 8.210 nan 0.000 0.407 127 E N 0.188 120.218 120.200 -0.284 0.000 2.204 127 E HA -0.172 4.179 4.350 0.001 0.000 0.195 127 E C 2.025 178.583 176.600 -0.070 0.000 0.990 127 E CA 1.638 57.958 56.400 -0.134 0.000 0.821 127 E CB -0.083 29.615 29.700 -0.003 0.000 0.750 127 E HN 0.521 nan 8.360 nan 0.000 0.477 128 T N 0.725 115.244 114.554 -0.058 0.000 2.939 128 T HA -0.065 4.285 4.350 0.001 0.000 0.254 128 T C 1.874 176.542 174.700 -0.053 0.000 1.041 128 T CA 1.019 63.129 62.100 0.016 0.000 1.142 128 T CB 0.045 69.027 68.868 0.190 0.000 0.874 128 T HN 0.035 nan 8.240 nan 0.000 0.452 129 K N 1.514 121.810 120.400 -0.172 0.000 2.116 129 K HA 0.208 4.529 4.320 0.001 0.000 0.203 129 K C 1.437 177.975 176.600 -0.103 0.000 1.052 129 K CA 0.873 57.034 56.287 -0.210 0.000 0.952 129 K CB -0.011 32.210 32.500 -0.464 0.000 0.729 129 K HN 0.219 nan 8.250 nan 0.000 0.446 130 A N -0.199 122.554 122.820 -0.111 0.000 2.713 130 A HA 0.545 4.866 4.320 0.001 0.000 0.296 130 A C 1.285 178.918 177.584 0.082 0.000 1.255 130 A CA 0.256 52.318 52.037 0.043 0.000 0.955 130 A CB -0.065 18.918 19.000 -0.027 0.000 1.149 130 A HN 0.343 nan 8.150 nan 0.000 0.538 131 A N 0.587 123.428 122.820 0.035 0.000 1.859 131 A HA -0.203 4.118 4.320 0.001 0.000 0.217 131 A C 1.886 179.514 177.584 0.074 0.000 1.198 131 A CA 1.813 53.876 52.037 0.043 0.000 0.629 131 A CB -0.516 18.502 19.000 0.030 0.000 0.830 131 A HN 0.574 nan 8.150 nan 0.000 0.446 132 E N -1.645 118.601 120.200 0.078 0.000 2.049 132 E HA -0.264 4.087 4.350 0.001 0.000 0.198 132 E C 1.939 178.596 176.600 0.095 0.000 1.007 132 E CA 1.848 58.290 56.400 0.071 0.000 0.809 132 E CB -0.419 29.319 29.700 0.063 0.000 0.749 132 E HN 0.765 nan 8.360 nan 0.000 0.450 133 Y N 1.251 121.573 120.300 0.036 0.000 2.114 133 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 133 Y C 2.165 178.109 175.900 0.073 0.000 1.165 133 Y CA 1.755 59.892 58.100 0.060 0.000 1.148 133 Y CB -0.244 38.298 38.460 0.136 0.000 0.972 133 Y HN -0.033 nan 8.280 nan 0.000 0.504 134 I N -0.024 120.674 120.570 0.213 0.000 2.286 134 I HA -0.313 3.857 4.170 0.001 0.000 0.248 134 I C 2.678 178.813 176.117 0.030 0.000 1.115 134 I CA 1.070 62.444 61.300 0.125 0.000 1.392 134 I CB -0.746 37.331 38.000 0.129 0.000 1.065 134 I HN 0.353 nan 8.210 nan 0.000 0.418 135 A N 0.940 123.777 122.820 0.029 0.000 1.917 135 A HA -0.224 4.097 4.320 0.001 0.000 0.219 135 A C 2.135 179.705 177.584 -0.025 0.000 1.182 135 A CA 1.769 53.812 52.037 0.010 0.000 0.633 135 A CB -0.359 18.651 19.000 0.017 0.000 0.819 135 A HN 0.413 nan 8.150 nan 0.000 0.448 136 K N -0.961 119.394 120.400 -0.075 0.000 2.372 136 K HA 0.298 4.619 4.320 0.001 0.000 0.200 136 K C 1.337 177.830 176.600 -0.178 0.000 1.022 136 K CA 0.025 56.249 56.287 -0.105 0.000 1.125 136 K CB 0.101 32.537 32.500 -0.105 0.000 0.855 136 K HN 0.487 nan 8.250 nan 0.000 0.524 137 M N 0.893 120.356 119.600 -0.229 0.000 2.255 137 M HA -0.163 4.318 4.480 0.001 0.000 0.259 137 M C 2.000 178.264 176.300 -0.060 0.000 1.071 137 M CA 2.022 57.189 55.300 -0.221 0.000 1.074 137 M CB -0.911 31.652 32.600 -0.061 0.000 1.384 137 M HN 0.168 nan 8.290 nan 0.000 0.415 138 T N -1.321 113.231 114.554 -0.003 0.000 3.107 138 T HA 0.267 4.617 4.350 0.001 0.000 0.249 138 T C 0.509 175.240 174.700 0.052 0.000 1.096 138 T CA -0.521 61.632 62.100 0.088 0.000 1.012 138 T CB -0.817 68.147 68.868 0.160 0.000 0.977 138 T HN 0.353 nan 8.240 nan 0.000 0.527 139 I N 0.135 120.706 120.570 0.002 0.000 2.529 139 I HA 0.397 4.568 4.170 0.001 0.000 0.284 139 I C -0.235 175.872 176.117 -0.017 0.000 1.082 139 I CA -0.571 60.728 61.300 -0.000 0.000 1.406 139 I CB -0.675 37.318 38.000 -0.011 0.000 1.405 139 I HN 0.305 nan 8.210 nan 0.000 0.548 140 N N 3.090 121.785 118.700 -0.008 0.000 2.648 140 N HA -0.131 4.609 4.740 0.001 0.000 0.265 140 N C -2.451 173.034 175.510 -0.041 0.000 1.100 140 N CA 0.266 53.309 53.050 -0.012 0.000 0.715 140 N CB -1.255 37.220 38.487 -0.019 0.000 0.881 140 N HN 0.749 nan 8.380 nan 0.000 0.548 141 P HA 0.165 nan 4.420 nan 0.000 0.276 141 P C 0.896 178.143 177.300 -0.089 0.000 1.244 141 P CA -0.419 62.527 63.100 -0.257 0.000 0.801 141 P CB 0.675 31.913 31.700 -0.770 0.000 1.006 142 I N -2.654 117.869 120.570 -0.078 0.000 3.427 142 I HA -0.028 4.143 4.170 0.001 0.000 0.288 142 I C 2.178 178.315 176.117 0.033 0.000 1.249 142 I CA 0.213 61.530 61.300 0.028 0.000 1.421 142 I CB -0.745 37.231 38.000 -0.040 0.000 1.086 142 I HN 0.086 nan 8.210 nan 0.000 0.448 143 Y N 2.977 123.191 120.300 -0.142 0.000 2.096 143 Y HA -0.346 4.205 4.550 0.001 0.000 0.278 143 Y C 2.349 178.197 175.900 -0.087 0.000 1.192 143 Y CA 2.466 60.537 58.100 -0.048 0.000 1.143 143 Y CB -0.177 38.306 38.460 0.038 0.000 0.963 143 Y HN 0.298 nan 8.280 nan 0.000 0.505 144 E N -1.524 118.522 120.200 -0.255 0.000 2.502 144 E HA 0.007 4.358 4.350 0.001 0.000 0.194 144 E C 0.985 177.262 176.600 -0.538 0.000 1.062 144 E CA 0.813 56.947 56.400 -0.443 0.000 0.867 144 E CB -0.136 29.321 29.700 -0.404 0.000 0.888 144 E HN 0.756 nan 8.360 nan 0.000 0.510 145 H N -2.576 116.425 119.070 -0.114 0.000 2.521 145 H HA 0.302 4.859 4.556 0.001 0.000 0.267 145 H C 0.055 175.298 175.328 -0.141 0.000 0.963 145 H CA 0.129 56.111 56.048 -0.109 0.000 1.175 145 H CB 0.815 30.522 29.762 -0.092 0.000 1.450 145 H HN -0.119 nan 8.280 nan 0.000 0.472 146 V N 0.901 120.783 119.914 -0.053 0.000 2.863 146 V HA 0.574 4.694 4.120 0.001 0.000 0.307 146 V C 0.902 176.886 176.094 -0.184 0.000 1.061 146 V CA 0.449 62.672 62.300 -0.129 0.000 1.024 146 V CB 1.079 32.817 31.823 -0.142 0.000 1.049 146 V HN 0.858 nan 8.190 nan 0.000 0.471 147 G N 2.531 111.163 108.800 -0.279 0.000 2.428 147 G HA2 -0.127 3.834 3.960 0.001 0.000 0.202 147 G HA3 -0.127 3.834 3.960 0.001 0.000 0.202 147 G C -1.295 173.244 174.900 -0.602 0.000 1.247 147 G CA -0.340 44.534 45.100 -0.377 0.000 1.020 147 G HN 0.624 nan 8.290 nan 0.000 0.529 148 Y N -0.866 119.440 120.300 0.009 0.000 2.602 148 Y HA 0.803 5.354 4.550 0.001 0.000 0.342 148 Y C 0.815 176.711 175.900 -0.007 0.000 1.029 148 Y CA 0.031 58.135 58.100 0.007 0.000 1.080 148 Y CB 2.568 41.049 38.460 0.036 0.000 1.284 148 Y HN 0.962 nan 8.280 nan 0.000 0.485 149 T N -0.436 114.232 114.554 0.190 0.000 2.648 149 T HA 0.531 4.881 4.350 0.001 0.000 0.304 149 T C -1.597 173.152 174.700 0.082 0.000 1.312 149 T CA -0.453 61.706 62.100 0.100 0.000 1.023 149 T CB 1.368 70.260 68.868 0.040 0.000 1.612 149 T HN 0.769 nan 8.240 nan 0.000 0.487 150 T N -0.716 113.866 114.554 0.046 0.000 2.881 150 T HA 0.804 5.155 4.350 0.001 0.000 0.290 150 T C -0.406 174.303 174.700 0.016 0.000 1.000 150 T CA -0.129 61.987 62.100 0.026 0.000 0.978 150 T CB 0.486 69.359 68.868 0.009 0.000 0.997 150 T HN 1.090 nan 8.240 nan 0.000 0.443 162 P HA 1.081 nan 4.420 nan 0.000 0.296 162 P C -0.728 176.684 177.300 0.186 0.000 1.287 162 P CA 0.137 63.300 63.100 0.105 0.000 0.995 162 P CB 2.162 33.897 31.700 0.058 0.000 1.423 163 V N -0.157 119.835 119.914 0.129 0.000 2.481 163 V HA 0.608 4.728 4.120 0.001 0.000 0.286 163 V C 2.161 178.253 176.094 -0.003 0.000 1.042 163 V CA 0.289 62.626 62.300 0.062 0.000 0.928 163 V CB 0.473 32.304 31.823 0.015 0.000 0.986 163 V HN 0.922 nan 8.190 nan 0.000 0.462 164 L N 4.584 125.772 121.223 -0.059 0.000 2.013 164 L HA -0.065 4.276 4.340 0.001 0.000 0.212 164 L C 2.722 179.558 176.870 -0.057 0.000 1.073 164 L CA 3.574 58.367 54.840 -0.078 0.000 0.753 164 L CB -2.113 39.850 42.059 -0.161 0.000 0.890 164 L HN 1.229 nan 8.230 nan 0.000 0.432 165 K N 0.105 120.472 120.400 -0.054 0.000 2.360 165 K HA -0.015 4.306 4.320 0.001 0.000 0.201 165 K C 2.176 178.772 176.600 -0.007 0.000 1.046 165 K CA 2.445 58.723 56.287 -0.016 0.000 0.940 165 K CB -1.621 30.867 32.500 -0.020 0.000 0.748 165 K HN 1.036 nan 8.250 nan 0.000 0.465 166 E N 0.294 120.489 120.200 -0.008 0.000 2.046 166 E HA 0.123 4.473 4.350 0.001 0.000 0.190 166 E C 1.965 178.565 176.600 0.000 0.000 0.982 166 E CA 1.245 57.645 56.400 0.000 0.000 0.800 166 E CB -1.463 28.243 29.700 0.009 0.000 0.756 166 E HN 0.872 nan 8.360 nan 0.000 0.449 204 K N 4.617 124.967 120.400 -0.084 0.000 2.507 204 K HA 0.525 4.846 4.320 0.001 0.000 0.251 204 K C -0.251 176.247 176.600 -0.169 0.000 0.943 204 K CA -0.542 55.673 56.287 -0.121 0.000 0.794 204 K CB 0.823 33.234 32.500 -0.150 0.000 1.188 204 K HN 0.432 nan 8.250 nan 0.000 0.428 205 I N 4.345 124.853 120.570 -0.103 0.000 2.683 205 I HA 0.056 4.227 4.170 0.001 0.000 0.286 205 I C 1.105 177.140 176.117 -0.137 0.000 1.175 205 I CA -0.538 60.724 61.300 -0.063 0.000 1.429 205 I CB 0.323 38.318 38.000 -0.008 0.000 1.371 205 I HN 0.665 nan 8.210 nan 0.000 0.569 206 H N 4.685 123.700 119.070 -0.093 0.000 2.503 206 H HA 0.061 4.618 4.556 0.001 0.000 0.375 206 H C 0.041 175.189 175.328 -0.301 0.000 1.801 206 H CA 0.285 56.152 56.048 -0.302 0.000 1.450 206 H CB 0.603 29.981 29.762 -0.639 0.000 1.601 206 H HN 0.464 nan 8.280 nan 0.000 0.581 207 N N 0.667 119.179 118.700 -0.314 0.000 2.707 207 N HA 0.097 4.838 4.740 0.001 0.000 0.249 207 N C -1.799 173.583 175.510 -0.214 0.000 1.299 207 N CA -0.288 52.655 53.050 -0.178 0.000 0.769 207 N CB -0.452 37.970 38.487 -0.108 0.000 1.236 207 N HN 0.191 nan 8.380 nan 0.000 0.524 208 F N 1.561 121.523 119.950 0.020 0.000 2.438 208 F HA 0.421 4.948 4.527 0.001 0.000 0.356 208 F C 1.032 176.819 175.800 -0.022 0.000 1.099 208 F CA -0.109 57.886 58.000 -0.009 0.000 1.185 208 F CB 1.019 39.999 39.000 -0.032 0.000 1.115 208 F HN -0.016 nan 8.300 nan 0.000 0.526 209 K N 2.020 122.507 120.400 0.145 0.000 2.318 209 K HA 0.476 4.797 4.320 0.001 0.000 0.249 209 K C -1.029 175.598 176.600 0.046 0.000 0.942 209 K CA -1.203 55.121 56.287 0.062 0.000 0.808 209 K CB 2.851 35.361 32.500 0.017 0.000 1.189 209 K HN 0.400 nan 8.250 nan 0.000 0.428 210 V N 3.868 123.775 119.914 -0.011 0.000 2.694 210 V HA -0.029 4.091 4.120 0.001 0.000 0.306 210 V C -0.469 175.571 176.094 -0.090 0.000 1.054 210 V CA 0.850 63.116 62.300 -0.057 0.000 1.161 210 V CB 0.081 31.844 31.823 -0.100 0.000 0.916 210 V HN 0.703 nan 8.190 nan 0.000 0.490 211 H N 3.708 122.604 119.070 -0.290 0.000 2.895 211 H HA 0.472 5.029 4.556 0.001 0.000 0.373 211 H C -1.069 173.870 175.328 -0.648 0.000 1.174 211 H CA -0.562 55.188 56.048 -0.498 0.000 1.144 211 H CB 2.398 31.750 29.762 -0.683 0.000 1.793 211 H HN 0.623 nan 8.280 nan 0.000 0.551 212 T N 4.765 118.714 114.554 -1.008 0.000 2.791 212 T HA 0.312 4.663 4.350 0.001 0.000 0.288 212 T C -0.539 173.816 174.700 -0.576 0.000 0.999 212 T CA -0.412 61.321 62.100 -0.611 0.000 0.952 212 T CB -0.191 68.427 68.868 -0.416 0.000 0.938 212 T HN 0.225 nan 8.240 nan 0.000 0.444 213 F N 3.074 123.005 119.950 -0.032 0.000 2.411 213 F HA 0.411 4.939 4.527 0.001 0.000 0.355 213 F C 1.243 177.076 175.800 0.055 0.000 1.117 213 F CA -1.067 56.919 58.000 -0.024 0.000 1.139 213 F CB 0.822 39.730 39.000 -0.152 0.000 1.120 213 F HN 0.096 nan 8.300 nan 0.000 0.493 214 R N 3.073 123.714 120.500 0.235 0.000 2.210 214 R HA 0.488 4.829 4.340 0.001 0.000 0.338 214 R C 0.259 176.767 176.300 0.346 0.000 1.062 214 R CA -0.235 56.000 56.100 0.224 0.000 0.902 214 R CB 0.443 30.829 30.300 0.143 0.000 1.050 214 R HN 0.946 nan 8.270 nan 0.000 0.461 215 G N 4.809 113.801 108.800 0.320 0.000 2.675 215 G HA2 -0.161 3.799 3.960 0.001 0.000 0.686 215 G HA3 -0.161 3.799 3.960 0.001 0.000 0.686 215 G C -2.817 172.324 174.900 0.401 0.000 1.215 215 G CA -1.225 44.060 45.100 0.308 0.000 0.777 215 G HN 0.365 nan 8.290 nan 0.000 0.638 216 P HA 0.311 nan 4.420 nan 0.000 0.267 216 P C -0.400 177.038 177.300 0.230 0.000 1.205 216 P CA 0.499 63.846 63.100 0.412 0.000 0.765 216 P CB 0.611 32.607 31.700 0.494 0.000 0.828 217 H N 0.840 119.926 119.070 0.028 0.000 2.821 217 H HA 0.483 5.040 4.556 0.001 0.000 0.373 217 H C -0.588 174.602 175.328 -0.229 0.000 1.165 217 H CA -0.160 55.842 56.048 -0.076 0.000 1.154 217 H CB 1.338 30.786 29.762 -0.523 0.000 1.765 217 H HN 0.468 nan 8.280 nan 0.000 0.549 218 W N 0.853 121.970 121.300 -0.304 0.000 2.639 218 W HA 0.326 4.986 4.660 0.001 0.000 0.347 218 W C -0.064 176.293 176.519 -0.270 0.000 1.067 218 W CA -0.865 56.340 57.345 -0.235 0.000 1.218 218 W CB 1.792 31.079 29.460 -0.287 0.000 1.393 218 W HN 0.450 nan 8.180 nan 0.000 0.557 219 C N 2.560 121.870 119.300 0.016 0.000 2.629 219 C HA 0.099 4.560 4.460 0.001 0.000 0.410 219 C C 1.153 176.325 174.990 0.304 0.000 1.339 219 C CA 0.312 59.335 59.018 0.009 0.000 1.810 219 C CB -0.557 27.166 27.740 -0.028 0.000 2.549 219 C HN 0.729 nan 8.230 nan 0.000 0.589 220 E N 3.060 123.426 120.200 0.275 0.000 2.403 220 E HA -0.001 4.350 4.350 0.001 0.000 0.187 220 E C 0.197 177.081 176.600 0.474 0.000 1.073 220 E CA 0.372 57.031 56.400 0.432 0.000 0.888 220 E CB 0.212 30.131 29.700 0.364 0.000 1.035 220 E HN 0.941 nan 8.360 nan 0.000 0.471 221 Y N -0.401 120.056 120.300 0.262 0.000 2.472 221 Y HA 0.006 4.556 4.550 0.001 0.000 0.288 221 Y C 2.015 178.048 175.900 0.221 0.000 1.154 221 Y CA 0.668 58.889 58.100 0.203 0.000 1.238 221 Y CB 0.183 38.655 38.460 0.020 0.000 1.287 221 Y HN 0.241 nan 8.280 nan 0.000 0.524 222 C N -0.182 119.289 119.300 0.285 0.000 3.183 222 C HA 0.799 5.259 4.460 0.001 0.000 0.285 222 C C 1.593 176.761 174.990 0.295 0.000 1.313 222 C CA -0.044 59.091 59.018 0.195 0.000 1.711 222 C CB -0.292 27.630 27.740 0.303 0.000 2.135 222 C HN 0.867 nan 8.230 nan 0.000 0.651 223 A N 0.911 123.990 122.820 0.431 0.000 3.172 223 A HA -0.188 4.132 4.320 0.001 0.000 0.263 223 A C 0.047 178.080 177.584 0.747 0.000 1.215 223 A CA 1.351 53.752 52.037 0.606 0.000 1.065 223 A CB -2.664 16.522 19.000 0.310 0.000 1.148 223 A HN 0.806 nan 8.150 nan 0.000 0.904 224 N N -1.183 117.904 118.700 0.644 0.000 2.489 224 N HA 0.548 5.288 4.740 0.001 0.000 0.284 224 N C -0.220 175.587 175.510 0.496 0.000 1.158 224 N CA -0.310 53.141 53.050 0.669 0.000 0.965 224 N CB 0.607 39.471 38.487 0.629 0.000 1.195 224 N HN 0.364 nan 8.380 nan 0.000 0.506 225 F N 1.417 121.441 119.950 0.122 0.000 2.563 225 F HA 0.088 4.615 4.527 0.001 0.000 0.363 225 F C 0.350 176.136 175.800 -0.024 0.000 1.123 225 F CA 0.129 57.862 58.000 -0.446 0.000 1.307 225 F CB 0.297 39.093 39.000 -0.340 0.000 1.115 225 F HN 0.284 nan 8.300 nan 0.000 0.592 226 M N 7.727 126.565 119.600 -1.271 0.000 2.111 226 M HA 0.156 4.637 4.480 0.001 0.000 0.351 226 M C -1.164 174.356 176.300 -1.300 0.000 1.214 226 M CA -0.507 54.161 55.300 -1.052 0.000 1.120 226 M CB 0.206 32.247 32.600 -0.932 0.000 1.443 226 M HN 0.712 nan 8.290 nan 0.000 0.429 227 W N 2.779 123.692 121.300 -0.644 0.000 2.253 227 W HA 0.843 5.503 4.660 0.001 0.000 0.348 227 W C 0.187 176.666 176.519 -0.066 0.000 1.229 227 W CA -0.108 57.094 57.345 -0.238 0.000 1.335 227 W CB 0.421 29.948 29.460 0.112 0.000 1.165 227 W HN 0.860 nan 8.180 nan 0.000 0.631 228 G N 0.238 109.219 108.800 0.301 0.000 2.423 228 G HA2 -0.064 3.897 3.960 0.001 0.000 0.684 228 G HA3 -0.064 3.897 3.960 0.001 0.000 0.684 228 G C -1.149 173.848 174.900 0.162 0.000 1.309 228 G CA -0.394 44.826 45.100 0.201 0.000 0.950 228 G HN 1.216 nan 8.290 nan 0.000 0.587 229 L N 0.469 121.787 121.223 0.159 0.000 2.408 229 L HA 0.643 4.983 4.340 0.001 0.000 0.215 229 L C 1.202 178.142 176.870 0.118 0.000 1.081 229 L CA 1.631 56.565 54.840 0.156 0.000 0.840 229 L CB -0.160 42.003 42.059 0.174 0.000 1.002 229 L HN 0.969 nan 8.230 nan 0.000 0.468 230 I N -5.558 115.058 120.570 0.076 0.000 3.195 230 I HA 0.640 4.811 4.170 0.001 0.000 0.313 230 I C 0.325 176.382 176.117 -0.100 0.000 1.237 230 I CA -0.909 60.361 61.300 -0.049 0.000 0.963 230 I CB 1.549 39.454 38.000 -0.159 0.000 1.278 230 I HN -0.088 nan 8.210 nan 0.000 0.460 231 A N 3.089 125.808 122.820 -0.168 0.000 2.409 231 A HA -0.189 4.132 4.320 0.001 0.000 0.290 231 A C 1.298 178.810 177.584 -0.121 0.000 1.440 231 A CA 1.510 53.445 52.037 -0.170 0.000 0.775 231 A CB -1.482 17.404 19.000 -0.190 0.000 1.069 231 A HN 0.887 nan 8.150 nan 0.000 0.389 232 Q N -0.490 119.267 119.800 -0.073 0.000 2.432 232 Q HA 0.294 4.635 4.340 0.001 0.000 0.205 232 Q C 0.895 176.792 176.000 -0.173 0.000 0.945 232 Q CA 1.354 57.061 55.803 -0.160 0.000 0.924 232 Q CB -0.039 28.595 28.738 -0.173 0.000 1.016 232 Q HN 1.618 nan 8.270 nan 0.000 0.503 233 G N 0.422 109.242 108.800 0.032 0.000 2.650 233 G HA2 0.478 4.439 3.960 0.001 0.000 0.310 233 G HA3 0.478 4.439 3.960 0.001 0.000 0.310 233 G C -1.460 173.481 174.900 0.068 0.000 1.270 233 G CA -0.137 44.985 45.100 0.036 0.000 0.810 233 G HN 0.305 nan 8.290 nan 0.000 0.493 234 V N -1.994 117.968 119.914 0.081 0.000 2.769 234 V HA 0.916 5.037 4.120 0.001 0.000 0.312 234 V C -0.614 175.609 176.094 0.214 0.000 1.061 234 V CA -0.997 61.363 62.300 0.100 0.000 0.931 234 V CB 1.712 33.564 31.823 0.048 0.000 1.010 234 V HN 0.949 nan 8.190 nan 0.000 0.433 235 K N 2.664 123.165 120.400 0.167 0.000 2.371 235 K HA 0.627 4.947 4.320 0.001 0.000 0.251 235 K C -1.053 175.604 176.600 0.095 0.000 0.934 235 K CA -0.553 55.798 56.287 0.105 0.000 0.798 235 K CB 1.996 34.364 32.500 -0.220 0.000 1.204 235 K HN 1.062 nan 8.250 nan 0.000 0.427 236 C N 3.671 122.973 119.300 0.004 0.000 2.499 236 C HA 0.453 4.914 4.460 0.001 0.000 0.386 236 C C 1.568 176.506 174.990 -0.087 0.000 1.293 236 C CA -0.066 58.837 59.018 -0.191 0.000 1.884 236 C CB -0.566 26.988 27.740 -0.310 0.000 2.509 236 C HN 0.917 nan 8.230 nan 0.000 0.566 237 A N 3.779 126.549 122.820 -0.083 0.000 2.066 237 A HA -0.013 4.307 4.320 0.001 0.000 0.218 237 A C 1.738 179.299 177.584 -0.038 0.000 1.157 237 A CA 1.650 53.661 52.037 -0.043 0.000 0.670 237 A CB -0.231 18.747 19.000 -0.037 0.000 0.804 237 A HN 0.911 nan 8.150 nan 0.000 0.453 238 D N -0.868 119.498 120.400 -0.056 0.000 2.290 238 D HA -0.050 4.590 4.640 0.001 0.000 0.224 238 D C 2.037 178.322 176.300 -0.026 0.000 0.967 238 D CA 1.682 55.653 54.000 -0.049 0.000 0.893 238 D CB -0.503 40.251 40.800 -0.078 0.000 1.037 238 D HN 0.626 nan 8.370 nan 0.000 0.477 239 C N -1.537 117.765 119.300 0.003 0.000 2.935 239 C HA 0.670 5.131 4.460 0.001 0.000 0.308 239 C C 1.836 176.866 174.990 0.066 0.000 1.263 239 C CA 0.512 59.557 59.018 0.045 0.000 1.738 239 C CB 0.298 28.106 27.740 0.113 0.000 2.237 239 C HN 0.408 nan 8.230 nan 0.000 0.600 240 G N 0.894 109.721 108.800 0.044 0.000 2.175 240 G HA2 -0.198 3.762 3.960 0.001 0.000 0.244 240 G HA3 -0.198 3.762 3.960 0.001 0.000 0.244 240 G C -0.192 174.755 174.900 0.078 0.000 0.982 240 G CA 0.209 45.337 45.100 0.047 0.000 0.641 240 G HN 0.892 nan 8.290 nan 0.000 0.527 241 L N 1.498 122.783 121.223 0.105 0.000 2.540 241 L HA 0.474 4.814 4.340 0.001 0.000 0.276 241 L C -0.305 176.667 176.870 0.171 0.000 1.212 241 L CA -0.208 54.726 54.840 0.157 0.000 0.893 241 L CB 0.309 42.463 42.059 0.158 0.000 1.138 241 L HN 0.188 nan 8.230 nan 0.000 0.491 242 N N 5.153 123.940 118.700 0.146 0.000 2.444 242 N HA 0.582 5.322 4.740 0.001 0.000 0.262 242 N C -0.752 174.771 175.510 0.023 0.000 0.974 242 N CA -0.251 52.855 53.050 0.094 0.000 0.933 242 N CB 1.614 40.069 38.487 -0.053 0.000 1.137 242 N HN 0.526 nan 8.380 nan 0.000 0.498 243 V N -0.643 119.269 119.914 -0.003 0.000 3.182 243 V HA 0.574 4.694 4.120 0.001 0.000 0.308 243 V C -0.388 175.578 176.094 -0.214 0.000 1.240 243 V CA -1.011 61.224 62.300 -0.108 0.000 1.063 243 V CB 1.318 33.068 31.823 -0.122 0.000 1.076 243 V HN 0.587 nan 8.190 nan 0.000 0.446 244 H N 0.289 119.269 119.070 -0.150 0.000 2.615 244 H HA 0.383 4.940 4.556 0.001 0.000 0.363 244 H C 1.147 176.327 175.328 -0.247 0.000 1.148 244 H CA 0.650 56.575 56.048 -0.205 0.000 1.401 244 H CB 1.163 30.818 29.762 -0.179 0.000 1.461 244 H HN 0.896 nan 8.280 nan 0.000 0.588 245 K N 1.351 121.699 120.400 -0.087 0.000 2.052 245 K HA -0.307 4.014 4.320 0.001 0.000 0.215 245 K C 1.503 178.000 176.600 -0.171 0.000 1.053 245 K CA 2.056 58.257 56.287 -0.143 0.000 0.934 245 K CB 0.053 32.493 32.500 -0.100 0.000 0.717 245 K HN 0.672 nan 8.250 nan 0.000 0.450 246 Q N -0.562 119.169 119.800 -0.115 0.000 2.123 246 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 246 Q C 2.391 178.278 176.000 -0.188 0.000 0.966 246 Q CA 1.358 57.086 55.803 -0.124 0.000 0.845 246 Q CB -0.014 28.679 28.738 -0.075 0.000 0.907 246 Q HN 0.452 nan 8.270 nan 0.000 0.439 247 C N 0.831 120.026 119.300 -0.176 0.000 2.419 247 C HA -0.125 4.336 4.460 0.001 0.000 0.281 247 C C 3.119 177.765 174.990 -0.573 0.000 1.336 247 C CA 1.049 59.873 59.018 -0.324 0.000 1.770 247 C CB -1.171 26.522 27.740 -0.078 0.000 1.929 247 C HN 0.654 nan 8.230 nan 0.000 0.509 248 S N 1.935 117.292 115.700 -0.573 0.000 2.383 248 S HA -0.197 4.273 4.470 0.001 0.000 0.229 248 S C 1.953 176.177 174.600 -0.626 0.000 1.030 248 S CA 2.131 59.763 58.200 -0.947 0.000 1.002 248 S CB -0.467 62.097 63.200 -1.060 0.000 0.829 248 S HN 0.674 nan 8.310 nan 0.000 0.467 249 K N 0.748 120.912 120.400 -0.393 0.000 2.504 249 K HA 0.359 4.680 4.320 0.001 0.000 0.195 249 K C 1.867 178.323 176.600 -0.239 0.000 1.036 249 K CA 1.132 57.279 56.287 -0.233 0.000 0.984 249 K CB -0.862 31.545 32.500 -0.156 0.000 0.788 249 K HN 0.747 nan 8.250 nan 0.000 0.488 250 M N -0.012 119.344 119.600 -0.407 0.000 2.461 250 M HA 0.145 4.625 4.480 0.001 0.000 0.255 250 M C 0.001 176.023 176.300 -0.463 0.000 1.137 250 M CA 0.048 55.091 55.300 -0.429 0.000 1.086 250 M CB 0.877 33.109 32.600 -0.614 0.000 1.356 250 M HN -0.028 nan 8.290 nan 0.000 0.487 251 V N 3.140 122.730 119.914 -0.540 0.000 2.521 251 V HA 0.112 4.232 4.120 0.001 0.000 0.286 251 V C -1.940 174.099 176.094 -0.091 0.000 1.034 251 V CA -1.286 60.753 62.300 -0.435 0.000 1.045 251 V CB -0.291 31.268 31.823 -0.440 0.000 0.974 251 V HN 0.112 nan 8.190 nan 0.000 0.480 252 P HA 0.042 nan 4.420 nan 0.000 0.269 252 P C -0.189 177.250 177.300 0.232 0.000 1.211 252 P CA -0.170 63.020 63.100 0.150 0.000 0.781 252 P CB 0.286 32.122 31.700 0.225 0.000 0.877 253 N N 2.391 121.183 118.700 0.153 0.000 2.971 253 N HA 0.004 4.745 4.740 0.001 0.000 0.294 253 N C -0.205 175.330 175.510 0.042 0.000 1.210 253 N CA 0.304 53.409 53.050 0.090 0.000 1.157 253 N CB -0.527 37.985 38.487 0.041 0.000 1.450 253 N HN 0.451 nan 8.380 nan 0.000 0.527 254 D N -1.567 118.885 120.400 0.086 0.000 2.720 254 D HA -0.011 4.630 4.640 0.001 0.000 0.285 254 D C -0.033 176.253 176.300 -0.023 0.000 1.359 254 D CA -0.609 53.438 54.000 0.079 0.000 0.818 254 D CB -0.915 40.007 40.800 0.202 0.000 1.108 254 D HN 0.040 nan 8.370 nan 0.000 0.474 255 C N 1.626 120.673 119.300 -0.422 0.000 2.638 255 C HA 0.235 4.696 4.460 0.001 0.000 0.410 255 C C 0.102 174.989 174.990 -0.172 0.000 1.404 255 C CA -0.014 58.666 59.018 -0.563 0.000 1.651 255 C CB -0.772 26.449 27.740 -0.865 0.000 2.495 255 C HN 0.131 nan 8.230 nan 0.000 0.606 256 K N 7.154 127.529 120.400 -0.042 0.000 2.530 256 K HA 0.263 4.584 4.320 0.001 0.000 0.230 256 K C -1.778 174.806 176.600 -0.028 0.000 1.002 256 K CA -1.740 54.533 56.287 -0.023 0.000 1.014 256 K CB 1.211 33.722 32.500 0.019 0.000 1.286 256 K HN 0.445 nan 8.250 nan 0.000 0.480 257 P HA -0.145 nan 4.420 nan 0.000 0.220 257 P C 0.420 177.643 177.300 -0.128 0.000 1.144 257 P CA 1.064 64.115 63.100 -0.081 0.000 0.800 257 P CB 0.438 32.082 31.700 -0.094 0.000 0.772 258 D N -0.975 119.339 120.400 -0.143 0.000 2.218 258 D HA -0.113 4.528 4.640 0.001 0.000 0.204 258 D C 2.180 178.408 176.300 -0.120 0.000 0.976 258 D CA 0.992 54.862 54.000 -0.217 0.000 0.853 258 D CB -0.998 39.719 40.800 -0.138 0.000 0.939 258 D HN 0.083 nan 8.370 nan 0.000 0.481 259 L N 0.738 121.943 121.223 -0.030 0.000 2.261 259 L HA -0.105 4.236 4.340 0.001 0.000 0.216 259 L C 2.651 179.558 176.870 0.062 0.000 1.114 259 L CA 2.494 57.357 54.840 0.039 0.000 0.777 259 L CB -2.091 40.021 42.059 0.088 0.000 0.910 259 L HN 0.306 nan 8.230 nan 0.000 0.440 260 K N -0.958 119.464 120.400 0.037 0.000 2.009 260 K HA -0.280 4.040 4.320 0.001 0.000 0.210 260 K C 1.974 178.678 176.600 0.173 0.000 1.049 260 K CA 1.750 58.090 56.287 0.088 0.000 0.929 260 K CB -1.702 30.841 32.500 0.073 0.000 0.714 260 K HN 0.899 nan 8.250 nan 0.000 0.440 261 H N -1.051 118.033 119.070 0.024 0.000 2.431 261 H HA -0.042 4.515 4.556 0.001 0.000 0.297 261 H C 1.030 176.372 175.328 0.022 0.000 1.115 261 H CA 0.773 56.832 56.048 0.019 0.000 1.277 261 H CB -0.012 29.755 29.762 0.008 0.000 1.372 261 H HN 0.297 nan 8.280 nan 0.000 0.516 262 V N 3.054 123.053 119.914 0.143 0.000 2.338 262 V HA 0.070 4.190 4.120 0.001 0.000 0.255 262 V C -0.192 175.959 176.094 0.095 0.000 1.082 262 V CA -0.618 61.727 62.300 0.075 0.000 0.951 262 V CB 0.143 31.964 31.823 -0.003 0.000 1.102 262 V HN 0.098 nan 8.190 nan 0.000 0.489 263 K N 6.192 126.656 120.400 0.107 0.000 2.349 263 K HA 0.273 4.594 4.320 0.001 0.000 0.289 263 K C 0.065 176.762 176.600 0.161 0.000 1.064 263 K CA -0.056 56.311 56.287 0.134 0.000 0.947 263 K CB 0.984 33.570 32.500 0.143 0.000 1.007 263 K HN 0.683 nan 8.250 nan 0.000 0.478 264 K N 1.169 121.676 120.400 0.180 0.000 2.258 264 K HA 0.081 4.401 4.320 0.001 0.000 0.264 264 K C 1.040 177.785 176.600 0.241 0.000 1.007 264 K CA -0.392 56.031 56.287 0.227 0.000 0.941 264 K CB 0.942 33.592 32.500 0.251 0.000 0.966 264 K HN 0.190 nan 8.250 nan 0.000 0.480 265 V N 1.434 121.535 119.914 0.311 0.000 2.854 265 V HA 0.019 4.139 4.120 0.001 0.000 0.236 265 V C 0.194 176.467 176.094 0.297 0.000 1.157 265 V CA 0.126 62.611 62.300 0.308 0.000 1.187 265 V CB -0.167 31.865 31.823 0.349 0.000 0.949 265 V HN 0.613 nan 8.190 nan 0.000 0.488 266 Y N 1.080 121.504 120.300 0.208 0.000 2.578 266 Y HA 0.142 4.693 4.550 0.001 0.000 0.339 266 Y C 1.635 177.574 175.900 0.064 0.000 1.231 266 Y CA 1.235 59.415 58.100 0.133 0.000 1.461 266 Y CB 0.565 39.136 38.460 0.184 0.000 1.323 266 Y HN 0.275 nan 8.280 nan 0.000 0.590 267 S N -0.737 114.992 115.700 0.049 0.000 3.084 267 S HA -0.257 4.213 4.470 0.001 0.000 0.277 267 S C -0.060 174.392 174.600 -0.246 0.000 1.295 267 S CA 0.599 58.823 58.200 0.040 0.000 1.170 267 S CB -1.608 61.832 63.200 0.400 0.000 1.412 267 S HN 0.766 nan 8.310 nan 0.000 0.669 268 C N 2.729 121.920 119.300 -0.182 0.000 2.388 268 C HA 0.562 5.022 4.460 0.001 0.000 0.362 268 C C 0.575 175.416 174.990 -0.249 0.000 1.266 268 C CA -0.817 58.078 59.018 -0.204 0.000 2.028 268 C CB 0.277 27.975 27.740 -0.070 0.000 2.440 268 C HN 0.539 nan 8.230 nan 0.000 0.547 269 D N 3.530 123.774 120.400 -0.261 0.000 2.586 269 D HA -0.036 4.605 4.640 0.001 0.000 0.234 269 D C 0.989 177.219 176.300 -0.117 0.000 1.132 269 D CA 0.097 53.990 54.000 -0.177 0.000 0.860 269 D CB 0.617 41.377 40.800 -0.067 0.000 1.159 269 D HN 0.542 nan 8.370 nan 0.000 0.490 270 L N 4.139 125.282 121.223 -0.132 0.000 1.978 270 L HA -0.237 4.103 4.340 0.001 0.000 0.218 270 L C 2.072 178.908 176.870 -0.057 0.000 1.075 270 L CA 2.202 56.954 54.840 -0.146 0.000 0.767 270 L CB -1.250 40.568 42.059 -0.402 0.000 0.890 270 L HN 0.645 nan 8.230 nan 0.000 0.434 271 T N -1.049 113.519 114.554 0.023 0.000 2.720 271 T HA -0.184 4.167 4.350 0.001 0.000 0.268 271 T C 1.714 176.443 174.700 0.048 0.000 1.037 271 T CA 1.963 64.109 62.100 0.076 0.000 1.144 271 T CB -0.557 68.404 68.868 0.155 0.000 0.864 271 T HN 0.512 nan 8.240 nan 0.000 0.444 272 T N 2.279 116.855 114.554 0.038 0.000 2.720 272 T HA -0.072 4.279 4.350 0.001 0.000 0.268 272 T C 1.885 176.575 174.700 -0.017 0.000 1.037 272 T CA 1.016 63.133 62.100 0.028 0.000 1.144 272 T CB -0.465 68.404 68.868 0.002 0.000 0.864 272 T HN 0.138 nan 8.240 nan 0.000 0.444 273 L N 1.216 122.411 121.223 -0.046 0.000 2.027 273 L HA 0.006 4.347 4.340 0.001 0.000 0.206 273 L C 2.466 179.285 176.870 -0.084 0.000 1.074 273 L CA 1.372 56.156 54.840 -0.093 0.000 0.745 273 L CB -0.734 41.306 42.059 -0.032 0.000 0.898 273 L HN 0.056 nan 8.230 nan 0.000 0.433 274 V N 0.047 119.953 119.914 -0.012 0.000 2.282 274 V HA -0.366 3.754 4.120 0.001 0.000 0.249 274 V C 2.600 178.707 176.094 0.021 0.000 1.057 274 V CA 2.318 64.629 62.300 0.018 0.000 1.032 274 V CB -0.741 31.092 31.823 0.017 0.000 0.645 274 V HN 0.484 nan 8.190 nan 0.000 0.447 275 K N -0.131 120.276 120.400 0.013 0.000 2.155 275 K HA -0.023 4.298 4.320 0.001 0.000 0.203 275 K C 2.295 178.898 176.600 0.005 0.000 1.052 275 K CA 1.238 57.539 56.287 0.023 0.000 0.948 275 K CB -0.339 32.184 32.500 0.039 0.000 0.728 275 K HN 0.482 nan 8.250 nan 0.000 0.448 276 A N 1.295 124.082 122.820 -0.055 0.000 1.898 276 A HA -0.165 4.155 4.320 0.001 0.000 0.216 276 A C 1.656 179.195 177.584 -0.075 0.000 1.181 276 A CA 1.358 53.331 52.037 -0.105 0.000 0.620 276 A CB -0.482 18.384 19.000 -0.223 0.000 0.819 276 A HN 0.246 nan 8.150 nan 0.000 0.442 277 H N -1.474 117.617 119.070 0.035 0.000 2.544 277 H HA 0.228 4.785 4.556 0.001 0.000 0.269 277 H C 1.618 176.955 175.328 0.015 0.000 0.970 277 H CA 1.311 57.373 56.048 0.023 0.000 1.219 277 H CB -0.538 29.233 29.762 0.014 0.000 1.421 277 H HN 0.644 nan 8.280 nan 0.000 0.555 278 T N 0.484 115.108 114.554 0.116 0.000 4.458 278 T HA -0.213 4.138 4.350 0.001 0.000 0.317 278 T C 0.813 175.545 174.700 0.054 0.000 0.916 278 T CA 1.366 63.507 62.100 0.069 0.000 2.068 278 T CB -2.494 66.408 68.868 0.057 0.000 1.908 278 T HN 0.458 nan 8.240 nan 0.000 0.934 279 T N -0.334 114.257 114.554 0.061 0.000 2.925 279 T HA 0.582 4.932 4.350 0.001 0.000 0.285 279 T C 1.757 176.454 174.700 -0.006 0.000 1.021 279 T CA 0.230 62.340 62.100 0.016 0.000 1.042 279 T CB 1.015 69.884 68.868 0.001 0.000 1.037 279 T HN 0.585 nan 8.240 nan 0.000 0.481 280 K N 2.755 123.132 120.400 -0.039 0.000 2.020 280 K HA -0.040 4.280 4.320 0.001 0.000 0.212 280 K C 0.782 177.338 176.600 -0.073 0.000 1.050 280 K CA 1.075 57.328 56.287 -0.056 0.000 0.929 280 K CB -0.024 32.424 32.500 -0.087 0.000 0.714 280 K HN 0.392 nan 8.250 nan 0.000 0.443 281 R N 0.364 120.793 120.500 -0.119 0.000 2.912 281 R HA 0.373 4.713 4.340 0.001 0.000 0.262 281 R C -2.809 173.416 176.300 -0.125 0.000 1.057 281 R CA -2.702 53.319 56.100 -0.132 0.000 0.981 281 R CB 1.406 31.572 30.300 -0.224 0.000 1.201 281 R HN -0.055 nan 8.270 nan 0.000 0.484 282 P HA -0.011 nan 4.420 nan 0.000 0.267 282 P C 0.433 177.573 177.300 -0.268 0.000 1.205 282 P CA 0.138 63.121 63.100 -0.194 0.000 0.765 282 P CB 0.464 31.965 31.700 -0.332 0.000 0.828 283 M N 2.346 121.827 119.600 -0.198 0.000 2.195 283 M HA -0.169 4.312 4.480 0.001 0.000 0.260 283 M C 1.159 177.273 176.300 -0.309 0.000 1.066 283 M CA 2.077 57.271 55.300 -0.177 0.000 1.089 283 M CB -1.508 31.034 32.600 -0.096 0.000 1.377 283 M HN -0.011 nan 8.290 nan 0.000 0.411 284 V N 0.211 119.726 119.914 -0.665 0.000 2.427 284 V HA -0.169 3.951 4.120 0.001 0.000 0.248 284 V C 2.550 178.178 176.094 -0.778 0.000 1.051 284 V CA 1.550 63.141 62.300 -1.181 0.000 1.048 284 V CB -0.455 30.387 31.823 -1.633 0.000 0.666 284 V HN 0.484 nan 8.190 nan 0.000 0.456 285 V N -0.042 119.464 119.914 -0.680 0.000 2.307 285 V HA -0.207 3.913 4.120 0.001 0.000 0.245 285 V C 2.279 178.296 176.094 -0.127 0.000 1.045 285 V CA 2.070 64.138 62.300 -0.387 0.000 1.024 285 V CB -0.613 31.045 31.823 -0.275 0.000 0.651 285 V HN 0.541 nan 8.190 nan 0.000 0.449 286 D N -0.273 120.055 120.400 -0.121 0.000 2.097 286 D HA -0.151 4.490 4.640 0.001 0.000 0.195 286 D C 2.220 178.538 176.300 0.029 0.000 0.989 286 D CA 1.520 55.518 54.000 -0.003 0.000 0.827 286 D CB -0.186 40.564 40.800 -0.084 0.000 0.966 286 D HN 0.347 nan 8.370 nan 0.000 0.456 287 M N 0.000 119.609 119.600 0.015 0.000 2.099 287 M HA -0.134 4.347 4.480 0.001 0.000 0.262 287 M C 2.591 178.956 176.300 0.109 0.000 1.067 287 M CA 0.938 56.302 55.300 0.106 0.000 1.124 287 M CB -0.250 32.506 32.600 0.261 0.000 1.353 287 M HN 0.095 nan 8.290 nan 0.000 0.410 288 C N 0.391 119.743 119.300 0.086 0.000 2.432 288 C HA -0.142 4.319 4.460 0.001 0.000 0.277 288 C C 2.706 177.697 174.990 0.001 0.000 1.249 288 C CA 0.418 59.481 59.018 0.075 0.000 1.725 288 C CB -0.892 26.879 27.740 0.051 0.000 2.028 288 C HN 0.489 nan 8.230 nan 0.000 0.477 289 I N 0.979 121.510 120.570 -0.065 0.000 2.163 289 I HA -0.208 3.963 4.170 0.001 0.000 0.243 289 I C 2.708 178.748 176.117 -0.129 0.000 1.085 289 I CA 1.721 62.880 61.300 -0.236 0.000 1.347 289 I CB -1.254 36.606 38.000 -0.234 0.000 1.044 289 I HN 0.432 nan 8.210 nan 0.000 0.408 290 R N 0.888 121.379 120.500 -0.014 0.000 2.083 290 R HA -0.245 4.096 4.340 0.001 0.000 0.237 290 R C 2.260 178.569 176.300 0.015 0.000 1.137 290 R CA 1.942 58.053 56.100 0.018 0.000 0.951 290 R CB -0.156 30.172 30.300 0.047 0.000 0.851 290 R HN 0.196 nan 8.270 nan 0.000 0.434 291 E N 0.481 120.696 120.200 0.025 0.000 2.051 291 E HA -0.171 4.180 4.350 0.001 0.000 0.192 291 E C 1.782 178.392 176.600 0.016 0.000 0.991 291 E CA 1.612 58.031 56.400 0.031 0.000 0.799 291 E CB -0.136 29.597 29.700 0.054 0.000 0.748 291 E HN 0.288 nan 8.360 nan 0.000 0.449 292 I N 1.309 121.882 120.570 0.006 0.000 2.099 292 I HA -0.252 3.918 4.170 0.001 0.000 0.239 292 I C 2.171 178.307 176.117 0.032 0.000 1.066 292 I CA 1.655 62.964 61.300 0.014 0.000 1.324 292 I CB -1.505 36.525 38.000 0.050 0.000 1.037 292 I HN 0.271 nan 8.210 nan 0.000 0.401 293 E N 0.315 120.546 120.200 0.051 0.000 2.204 293 E HA -0.188 4.162 4.350 0.001 0.000 0.195 293 E C 2.288 178.894 176.600 0.010 0.000 0.990 293 E CA 1.396 57.825 56.400 0.048 0.000 0.821 293 E CB -0.123 29.618 29.700 0.068 0.000 0.750 293 E HN 0.433 nan 8.360 nan 0.000 0.477 294 S N 1.473 117.179 115.700 0.010 0.000 2.354 294 S HA -0.198 4.273 4.470 0.001 0.000 0.219 294 S C 1.984 176.582 174.600 -0.003 0.000 1.035 294 S CA 1.503 59.707 58.200 0.007 0.000 1.037 294 S CB -0.099 63.108 63.200 0.013 0.000 0.956 294 S HN 0.261 nan 8.310 nan 0.000 0.428 295 R N 0.631 121.128 120.500 -0.006 0.000 2.276 295 R HA 0.398 4.739 4.340 0.001 0.000 0.203 295 R C 1.038 177.320 176.300 -0.030 0.000 1.017 295 R CA 0.502 56.595 56.100 -0.012 0.000 1.010 295 R CB -0.493 29.803 30.300 -0.007 0.000 0.900 295 R HN 0.499 nan 8.270 nan 0.000 0.469 296 G N 0.539 109.313 108.800 -0.045 0.000 2.435 296 G HA2 -0.024 3.936 3.960 0.001 0.000 0.603 296 G HA3 -0.024 3.936 3.960 0.001 0.000 0.603 296 G C -0.452 174.377 174.900 -0.118 0.000 1.496 296 G CA -0.974 44.073 45.100 -0.087 0.000 0.896 296 G HN 0.071 nan 8.290 nan 0.000 0.657 297 L N 0.987 122.072 121.223 -0.230 0.000 2.741 297 L HA 0.220 4.560 4.340 0.001 0.000 0.237 297 L C 1.545 178.281 176.870 -0.224 0.000 1.178 297 L CA -0.372 54.320 54.840 -0.246 0.000 0.973 297 L CB -0.080 41.760 42.059 -0.365 0.000 1.255 297 L HN 0.510 nan 8.230 nan 0.000 0.498 298 N N -0.531 118.069 118.700 -0.167 0.000 2.353 298 N HA -0.023 4.718 4.740 0.001 0.000 0.185 298 N C 0.821 176.312 175.510 -0.032 0.000 1.098 298 N CA 0.132 53.144 53.050 -0.065 0.000 0.872 298 N CB 0.532 38.995 38.487 -0.041 0.000 0.970 298 N HN 0.077 nan 8.380 nan 0.000 0.467 299 S N 1.195 116.867 115.700 -0.046 0.000 2.533 299 S HA -0.023 4.448 4.470 0.001 0.000 0.282 299 S C 0.179 174.765 174.600 -0.023 0.000 1.304 299 S CA -0.348 57.830 58.200 -0.036 0.000 1.063 299 S CB 0.645 63.813 63.200 -0.052 0.000 0.881 299 S HN 0.201 nan 8.310 nan 0.000 0.493 300 E N 3.099 123.290 120.200 -0.015 0.000 2.384 300 E HA 0.348 4.699 4.350 0.001 0.000 0.266 300 E C 1.005 177.601 176.600 -0.007 0.000 1.012 300 E CA 0.618 57.015 56.400 -0.004 0.000 0.901 300 E CB 0.131 29.828 29.700 -0.003 0.000 0.967 300 E HN 1.018 nan 8.360 nan 0.000 0.435 301 G N 3.906 112.711 108.800 0.009 0.000 2.221 301 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 301 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 301 G C -0.022 174.887 174.900 0.015 0.000 1.041 301 G CA 0.288 45.398 45.100 0.016 0.000 0.807 301 G HN 0.507 nan 8.290 nan 0.000 0.502 302 L N -0.474 120.757 121.223 0.014 0.000 2.534 302 L HA 0.455 4.795 4.340 0.001 0.000 0.271 302 L C 1.366 178.298 176.870 0.103 0.000 1.178 302 L CA 0.987 55.809 54.840 -0.031 0.000 0.907 302 L CB -0.364 41.668 42.059 -0.045 0.000 1.164 302 L HN 0.556 nan 8.230 nan 0.000 0.482 303 Y N 1.677 122.022 120.300 0.075 0.000 4.779 303 Y HA -0.350 4.201 4.550 0.001 0.000 0.284 303 Y C 1.911 177.816 175.900 0.008 0.000 0.973 303 Y CA 1.597 59.749 58.100 0.087 0.000 1.792 303 Y CB -1.378 37.227 38.460 0.242 0.000 1.120 303 Y HN 0.716 nan 8.280 nan 0.000 0.450 304 R N 0.509 121.090 120.500 0.136 0.000 2.175 304 R HA 0.337 4.678 4.340 0.001 0.000 0.202 304 R C 0.223 176.535 176.300 0.020 0.000 1.018 304 R CA 0.817 56.953 56.100 0.060 0.000 1.029 304 R CB 0.362 30.694 30.300 0.053 0.000 0.959 304 R HN 0.021 nan 8.270 nan 0.000 0.480 305 V N 2.193 122.112 119.914 0.007 0.000 2.649 305 V HA 0.188 4.308 4.120 0.001 0.000 0.292 305 V C -0.087 175.985 176.094 -0.036 0.000 1.055 305 V CA -0.345 61.940 62.300 -0.024 0.000 1.023 305 V CB 1.478 33.277 31.823 -0.041 0.000 0.992 305 V HN 0.435 nan 8.190 nan 0.000 0.480 306 S N 2.582 118.251 115.700 -0.051 0.000 2.500 306 S HA 0.791 5.261 4.470 0.001 0.000 0.301 306 S C 0.066 174.601 174.600 -0.108 0.000 1.092 306 S CA -0.279 57.889 58.200 -0.055 0.000 1.030 306 S CB 1.699 64.882 63.200 -0.029 0.000 1.031 306 S HN 1.034 nan 8.310 nan 0.000 0.483 307 G N 0.819 109.549 108.800 -0.116 0.000 2.535 307 G HA2 0.509 4.469 3.960 0.001 0.000 0.282 307 G HA3 0.509 4.469 3.960 0.001 0.000 0.282 307 G C -0.708 174.107 174.900 -0.142 0.000 1.350 307 G CA -0.903 44.072 45.100 -0.208 0.000 1.039 307 G HN 0.568 nan 8.290 nan 0.000 0.509 308 F N 0.378 120.330 119.950 0.004 0.000 2.578 308 F HA 0.156 4.684 4.527 0.001 0.000 0.381 308 F C 2.045 177.843 175.800 -0.003 0.000 1.069 308 F CA -0.067 57.936 58.000 0.005 0.000 1.231 308 F CB 0.695 39.706 39.000 0.017 0.000 1.086 308 F HN 0.293 nan 8.300 nan 0.000 0.564 309 S N 1.673 117.489 115.700 0.193 0.000 2.368 309 S HA -0.340 4.130 4.470 0.001 0.000 0.226 309 S C 1.917 176.565 174.600 0.079 0.000 1.044 309 S CA 1.914 60.171 58.200 0.096 0.000 1.062 309 S CB -0.409 62.831 63.200 0.067 0.000 0.931 309 S HN 0.879 nan 8.310 nan 0.000 0.440 310 D N 1.043 121.494 120.400 0.085 0.000 2.133 310 D HA -0.150 4.490 4.640 0.001 0.000 0.192 310 D C 1.741 178.082 176.300 0.069 0.000 1.001 310 D CA 1.408 55.440 54.000 0.053 0.000 0.844 310 D CB -0.347 40.463 40.800 0.017 0.000 0.944 310 D HN 0.383 nan 8.370 nan 0.000 0.447 311 L N -0.266 121.027 121.223 0.117 0.000 2.240 311 L HA 0.010 4.351 4.340 0.001 0.000 0.211 311 L C 2.575 179.418 176.870 -0.044 0.000 1.106 311 L CA 0.259 55.163 54.840 0.108 0.000 0.793 311 L CB -0.236 41.955 42.059 0.220 0.000 0.927 311 L HN 0.138 nan 8.230 nan 0.000 0.446 312 I N -0.280 120.276 120.570 -0.023 0.000 2.226 312 I HA -0.246 3.924 4.170 0.001 0.000 0.245 312 I C 2.539 178.622 176.117 -0.057 0.000 1.100 312 I CA 1.156 62.419 61.300 -0.061 0.000 1.374 312 I CB -0.210 37.788 38.000 -0.003 0.000 1.057 312 I HN 0.252 nan 8.210 nan 0.000 0.413 313 E N 0.618 120.804 120.200 -0.023 0.000 2.150 313 E HA -0.207 4.143 4.350 0.001 0.000 0.193 313 E C 1.643 178.240 176.600 -0.006 0.000 0.985 313 E CA 1.155 57.539 56.400 -0.025 0.000 0.814 313 E CB -0.258 29.438 29.700 -0.007 0.000 0.752 313 E HN 0.492 nan 8.360 nan 0.000 0.466 314 D N 0.423 120.832 120.400 0.014 0.000 2.144 314 D HA -0.106 4.535 4.640 0.001 0.000 0.199 314 D C 2.087 178.395 176.300 0.014 0.000 0.984 314 D CA 0.540 54.574 54.000 0.058 0.000 0.834 314 D CB -0.131 40.755 40.800 0.143 0.000 0.955 314 D HN -0.010 nan 8.370 nan 0.000 0.465 315 V N 0.915 120.752 119.914 -0.128 0.000 2.295 315 V HA -0.247 3.874 4.120 0.001 0.000 0.246 315 V C 2.403 178.473 176.094 -0.040 0.000 1.049 315 V CA 1.714 63.912 62.300 -0.170 0.000 1.024 315 V CB -0.454 31.205 31.823 -0.273 0.000 0.648 315 V HN 0.208 nan 8.190 nan 0.000 0.447 316 K N 0.069 120.393 120.400 -0.127 0.000 2.032 316 K HA -0.250 4.070 4.320 0.001 0.000 0.209 316 K C 2.262 178.779 176.600 -0.137 0.000 1.048 316 K CA 2.294 58.318 56.287 -0.438 0.000 0.927 316 K CB -0.274 31.826 32.500 -0.666 0.000 0.712 316 K HN 0.420 nan 8.250 nan 0.000 0.441 317 M N 0.351 119.960 119.600 0.016 0.000 2.159 317 M HA -0.140 4.341 4.480 0.001 0.000 0.263 317 M C 2.019 178.297 176.300 -0.037 0.000 1.063 317 M CA 1.759 57.092 55.300 0.056 0.000 1.110 317 M CB -0.138 32.536 32.600 0.123 0.000 1.374 317 M HN 0.319 nan 8.290 nan 0.000 0.411 318 A N 0.143 122.940 122.820 -0.038 0.000 1.908 318 A HA -0.184 4.137 4.320 0.001 0.000 0.218 318 A C 1.756 179.262 177.584 -0.130 0.000 1.181 318 A CA 1.712 53.687 52.037 -0.104 0.000 0.627 318 A CB -1.202 17.715 19.000 -0.139 0.000 0.818 318 A HN 0.582 nan 8.150 nan 0.000 0.445 319 F N 0.561 120.528 119.950 0.029 0.000 2.186 319 F HA -0.116 4.412 4.527 0.001 0.000 0.299 319 F C 1.984 177.841 175.800 0.096 0.000 1.090 319 F CA 1.646 59.705 58.000 0.098 0.000 1.307 319 F CB -0.281 38.874 39.000 0.258 0.000 1.019 319 F HN 0.216 nan 8.300 nan 0.000 0.489 320 D N -0.364 120.177 120.400 0.234 0.000 2.269 320 D HA -0.063 4.578 4.640 0.001 0.000 0.208 320 D C 2.526 178.835 176.300 0.015 0.000 0.963 320 D CA 1.192 55.279 54.000 0.145 0.000 0.864 320 D CB -0.206 40.653 40.800 0.099 0.000 0.936 320 D HN 0.306 nan 8.370 nan 0.000 0.505 321 R N 0.783 121.256 120.500 -0.046 0.000 2.105 321 R HA 0.030 4.371 4.340 0.001 0.000 0.214 321 R C 1.654 177.946 176.300 -0.014 0.000 1.091 321 R CA 1.049 57.113 56.100 -0.061 0.000 1.007 321 R CB -0.610 29.628 30.300 -0.102 0.000 0.912 321 R HN 0.043 nan 8.270 nan 0.000 0.450 322 D N -1.763 118.629 120.400 -0.013 0.000 2.380 322 D HA 0.218 4.859 4.640 0.001 0.000 0.212 322 D C 1.378 177.682 176.300 0.007 0.000 1.021 322 D CA 1.078 55.066 54.000 -0.020 0.000 0.884 322 D CB 0.635 41.398 40.800 -0.061 0.000 1.001 322 D HN 0.582 nan 8.370 nan 0.000 0.506 323 G N 1.957 110.796 108.800 0.066 0.000 2.591 323 G HA2 -0.413 3.548 3.960 0.001 0.000 0.298 323 G HA3 -0.413 3.548 3.960 0.001 0.000 0.298 323 G C 0.928 175.883 174.900 0.092 0.000 1.195 323 G CA 0.450 45.617 45.100 0.113 0.000 0.989 323 G HN 0.267 nan 8.290 nan 0.000 0.551 324 E N 1.094 121.307 120.200 0.023 0.000 2.267 324 E HA -0.103 4.248 4.350 0.001 0.000 0.197 324 E C 2.097 178.696 176.600 -0.002 0.000 0.998 324 E CA 1.578 57.987 56.400 0.014 0.000 0.830 324 E CB -0.168 29.516 29.700 -0.028 0.000 0.751 324 E HN 0.569 nan 8.360 nan 0.000 0.491 325 K N 0.011 120.398 120.400 -0.021 0.000 2.387 325 K HA 0.225 4.546 4.320 0.001 0.000 0.198 325 K C 0.225 176.782 176.600 -0.073 0.000 1.022 325 K CA 0.017 56.281 56.287 -0.039 0.000 1.128 325 K CB 0.847 33.327 32.500 -0.033 0.000 0.853 325 K HN 0.003 nan 8.250 nan 0.000 0.523 326 A N 1.784 124.532 122.820 -0.121 0.000 2.511 326 A HA -0.019 4.301 4.320 0.001 0.000 0.242 326 A C -0.309 177.160 177.584 -0.190 0.000 1.069 326 A CA 0.037 51.933 52.037 -0.234 0.000 0.763 326 A CB 0.145 18.806 19.000 -0.565 0.000 1.001 326 A HN 0.147 nan 8.150 nan 0.000 0.498 327 D N 2.415 122.733 120.400 -0.137 0.000 2.443 327 D HA 0.334 4.975 4.640 0.001 0.000 0.221 327 D C 0.374 176.669 176.300 -0.008 0.000 1.097 327 D CA -0.241 53.714 54.000 -0.075 0.000 0.865 327 D CB 0.391 41.146 40.800 -0.076 0.000 1.034 327 D HN 0.485 nan 8.370 nan 0.000 0.511 328 I N 1.115 121.693 120.570 0.014 0.000 3.816 328 I HA 0.251 4.422 4.170 0.001 0.000 0.334 328 I C 0.443 176.635 176.117 0.125 0.000 1.551 328 I CA -0.704 60.681 61.300 0.142 0.000 1.153 328 I CB 0.146 38.192 38.000 0.076 0.000 1.197 328 I HN 0.076 nan 8.210 nan 0.000 0.439 329 S N 0.258 115.991 115.700 0.054 0.000 2.596 329 S HA 0.129 4.600 4.470 0.001 0.000 0.260 329 S C 1.301 175.924 174.600 0.038 0.000 1.336 329 S CA 0.066 58.284 58.200 0.030 0.000 0.993 329 S CB 1.996 65.193 63.200 -0.006 0.000 0.923 329 S HN 0.257 nan 8.310 nan 0.000 0.567 330 V N 1.823 121.751 119.914 0.024 0.000 2.332 330 V HA -0.227 3.893 4.120 0.001 0.000 0.248 330 V C 2.402 178.494 176.094 -0.002 0.000 1.055 330 V CA 2.937 65.249 62.300 0.021 0.000 1.038 330 V CB -1.598 30.231 31.823 0.010 0.000 0.651 330 V HN 1.048 nan 8.190 nan 0.000 0.450 331 N N -0.432 118.254 118.700 -0.024 0.000 2.061 331 N HA -0.255 4.486 4.740 0.001 0.000 0.193 331 N C 1.720 177.171 175.510 -0.098 0.000 1.030 331 N CA 2.794 55.814 53.050 -0.050 0.000 0.856 331 N CB -0.390 38.067 38.487 -0.051 0.000 1.023 331 N HN 0.496 nan 8.380 nan 0.000 0.424 332 M N -1.265 118.245 119.600 -0.150 0.000 2.248 332 M HA 0.169 4.650 4.480 0.001 0.000 0.265 332 M C -0.577 175.381 176.300 -0.570 0.000 1.079 332 M CA 1.092 56.175 55.300 -0.362 0.000 1.150 332 M CB 0.116 32.466 32.600 -0.417 0.000 1.366 332 M HN 0.128 nan 8.290 nan 0.000 0.433 333 Y N 0.370 120.668 120.300 -0.004 0.000 2.426 333 Y HA 0.331 4.881 4.550 0.001 0.000 0.325 333 Y C 0.844 176.747 175.900 0.005 0.000 0.989 333 Y CA -0.786 57.319 58.100 0.009 0.000 1.284 333 Y CB 0.437 38.904 38.460 0.011 0.000 1.104 333 Y HN 0.195 nan 8.280 nan 0.000 0.481 334 E N 0.717 120.984 120.200 0.112 0.000 2.204 334 E HA -0.171 4.179 4.350 0.001 0.000 0.195 334 E C -0.027 176.606 176.600 0.055 0.000 0.990 334 E CA 0.955 57.393 56.400 0.063 0.000 0.821 334 E CB 0.298 30.025 29.700 0.044 0.000 0.750 334 E HN 0.445 nan 8.360 nan 0.000 0.477 335 D N 0.182 120.622 120.400 0.067 0.000 2.359 335 D HA 0.024 4.665 4.640 0.001 0.000 0.230 335 D C 0.848 177.147 176.300 -0.003 0.000 1.118 335 D CA -0.468 53.537 54.000 0.008 0.000 0.844 335 D CB 0.893 41.671 40.800 -0.037 0.000 1.059 335 D HN -0.116 nan 8.370 nan 0.000 0.493 336 I N 2.264 122.820 120.570 -0.023 0.000 2.423 336 I HA -0.205 3.966 4.170 0.001 0.000 0.254 336 I C 1.471 177.542 176.117 -0.077 0.000 1.151 336 I CA 0.892 62.166 61.300 -0.043 0.000 1.421 336 I CB -1.021 36.942 38.000 -0.061 0.000 1.079 336 I HN 0.259 nan 8.210 nan 0.000 0.431 337 N N 1.521 120.169 118.700 -0.087 0.000 2.364 337 N HA -0.091 4.650 4.740 0.001 0.000 0.183 337 N C 1.923 177.386 175.510 -0.079 0.000 1.022 337 N CA 1.462 54.451 53.050 -0.100 0.000 0.883 337 N CB -0.335 38.085 38.487 -0.111 0.000 0.965 337 N HN 0.488 nan 8.380 nan 0.000 0.438 338 I N 0.796 121.323 120.570 -0.071 0.000 2.252 338 I HA -0.198 3.972 4.170 0.001 0.000 0.245 338 I C 1.688 177.761 176.117 -0.072 0.000 1.102 338 I CA 0.738 61.991 61.300 -0.078 0.000 1.385 338 I CB -0.085 37.856 38.000 -0.098 0.000 1.064 338 I HN -0.002 nan 8.210 nan 0.000 0.414 339 I N 0.599 121.139 120.570 -0.049 0.000 2.233 339 I HA -0.184 3.987 4.170 0.001 0.000 0.243 339 I C 2.888 179.030 176.117 0.042 0.000 1.093 339 I CA 1.918 63.218 61.300 -0.000 0.000 1.380 339 I CB -2.119 35.891 38.000 0.016 0.000 1.067 339 I HN 0.336 nan 8.210 nan 0.000 0.413 340 T N -0.483 114.054 114.554 -0.028 0.000 2.759 340 T HA -0.107 4.243 4.350 0.001 0.000 0.269 340 T C 2.046 176.847 174.700 0.168 0.000 1.042 340 T CA 1.417 63.507 62.100 -0.017 0.000 1.140 340 T CB -1.183 67.476 68.868 -0.348 0.000 0.864 340 T HN 0.369 nan 8.240 nan 0.000 0.455 341 G N 0.946 109.795 108.800 0.082 0.000 2.403 341 G HA2 0.201 4.162 3.960 0.001 0.000 0.216 341 G HA3 0.201 4.162 3.960 0.001 0.000 0.216 341 G C 1.878 176.858 174.900 0.134 0.000 1.154 341 G CA 0.610 45.765 45.100 0.092 0.000 0.784 341 G HN 0.726 nan 8.290 nan 0.000 0.538 342 A N 0.431 123.330 122.820 0.132 0.000 1.930 342 A HA 0.129 4.450 4.320 0.001 0.000 0.217 342 A C 2.290 180.040 177.584 0.276 0.000 1.175 342 A CA 1.492 53.655 52.037 0.210 0.000 0.627 342 A CB -0.372 18.741 19.000 0.188 0.000 0.815 342 A HN 0.385 nan 8.150 nan 0.000 0.443 343 L N -0.097 121.261 121.223 0.226 0.000 2.027 343 L HA -0.089 4.251 4.340 0.001 0.000 0.206 343 L C 2.129 179.184 176.870 0.308 0.000 1.074 343 L CA 2.194 57.150 54.840 0.193 0.000 0.745 343 L CB -0.792 41.459 42.059 0.321 0.000 0.898 343 L HN 0.341 nan 8.230 nan 0.000 0.433 344 K N -0.879 119.756 120.400 0.391 0.000 2.009 344 K HA -0.216 4.105 4.320 0.001 0.000 0.210 344 K C 2.001 178.762 176.600 0.268 0.000 1.049 344 K CA 1.754 58.245 56.287 0.339 0.000 0.929 344 K CB -0.597 31.979 32.500 0.127 0.000 0.714 344 K HN 0.243 nan 8.250 nan 0.000 0.440 345 L N 0.615 121.969 121.223 0.218 0.000 2.013 345 L HA -0.244 4.096 4.340 0.001 0.000 0.212 345 L C 2.115 179.109 176.870 0.207 0.000 1.073 345 L CA 1.761 56.727 54.840 0.209 0.000 0.753 345 L CB -0.891 41.313 42.059 0.242 0.000 0.890 345 L HN 0.240 nan 8.230 nan 0.000 0.432 346 Y N -0.265 120.058 120.300 0.038 0.000 2.030 346 Y HA -0.381 4.169 4.550 0.001 0.000 0.272 346 Y C 2.231 177.924 175.900 -0.345 0.000 1.185 346 Y CA 2.452 60.268 58.100 -0.472 0.000 1.120 346 Y CB -0.792 37.108 38.460 -0.932 0.000 0.955 346 Y HN 0.250 nan 8.280 nan 0.000 0.495 347 F N -0.053 119.878 119.950 -0.033 0.000 2.161 347 F HA -0.156 4.371 4.527 0.001 0.000 0.300 347 F C 2.666 178.384 175.800 -0.137 0.000 1.089 347 F CA 1.931 59.872 58.000 -0.099 0.000 1.282 347 F CB -0.751 38.293 39.000 0.073 0.000 1.010 347 F HN -0.037 nan 8.300 nan 0.000 0.485 348 R N -0.016 120.545 120.500 0.102 0.000 2.280 348 R HA -0.079 4.261 4.340 0.001 0.000 0.207 348 R C 1.056 177.350 176.300 -0.010 0.000 1.043 348 R CA 0.823 56.949 56.100 0.042 0.000 1.006 348 R CB -0.153 30.175 30.300 0.047 0.000 0.885 348 R HN 0.112 nan 8.270 nan 0.000 0.467 349 D N -0.175 120.195 120.400 -0.050 0.000 2.354 349 D HA 0.038 4.678 4.640 0.001 0.000 0.209 349 D C -0.003 176.285 176.300 -0.021 0.000 1.015 349 D CA 0.162 54.176 54.000 0.023 0.000 0.867 349 D CB 0.288 41.147 40.800 0.099 0.000 0.933 349 D HN 0.159 nan 8.370 nan 0.000 0.520 350 L N 2.044 123.128 121.223 -0.232 0.000 2.559 350 L HA -0.006 4.335 4.340 0.001 0.000 0.274 350 L C -1.067 175.656 176.870 -0.244 0.000 1.205 350 L CA -0.915 53.748 54.840 -0.294 0.000 0.907 350 L CB 0.532 42.432 42.059 -0.266 0.000 1.153 350 L HN -0.147 nan 8.230 nan 0.000 0.490 351 P HA -0.126 nan 4.420 nan 0.000 0.214 351 P C 0.077 177.049 177.300 -0.548 0.000 1.163 351 P CA 1.225 63.767 63.100 -0.931 0.000 0.883 351 P CB 0.178 30.750 31.700 -1.879 0.000 0.788 352 I N 0.702 121.042 120.570 -0.382 0.000 2.336 352 I HA 0.267 4.438 4.170 0.001 0.000 0.292 352 I C -2.235 173.787 176.117 -0.158 0.000 0.991 352 I CA -3.696 57.454 61.300 -0.250 0.000 1.227 352 I CB 0.389 38.305 38.000 -0.140 0.000 1.366 352 I HN -0.100 nan 8.210 nan 0.000 0.466 353 P HA 0.059 nan 4.420 nan 0.000 0.274 353 P C 0.979 178.302 177.300 0.039 0.000 1.246 353 P CA -0.530 62.493 63.100 -0.127 0.000 0.795 353 P CB 1.443 33.024 31.700 -0.198 0.000 1.006 354 L N 2.240 123.511 121.223 0.080 0.000 2.021 354 L HA -0.107 4.234 4.340 0.001 0.000 0.215 354 L C 1.099 178.097 176.870 0.213 0.000 1.074 354 L CA 1.780 56.723 54.840 0.172 0.000 0.760 354 L CB -0.822 41.239 42.059 0.003 0.000 0.889 354 L HN 0.303 nan 8.230 nan 0.000 0.433 355 I N 0.735 121.298 120.570 -0.012 0.000 2.291 355 I HA 0.099 4.269 4.170 0.001 0.000 0.292 355 I C 0.564 176.641 176.117 -0.068 0.000 1.064 355 I CA -0.422 60.819 61.300 -0.098 0.000 1.269 355 I CB 0.434 38.235 38.000 -0.332 0.000 1.418 355 I HN 0.218 nan 8.210 nan 0.000 0.485 356 T N 2.226 116.738 114.554 -0.070 0.000 2.855 356 T HA -0.004 4.347 4.350 0.001 0.000 0.314 356 T C 1.091 175.791 174.700 0.000 0.000 1.077 356 T CA 0.049 62.058 62.100 -0.152 0.000 1.095 356 T CB 0.617 69.400 68.868 -0.142 0.000 0.987 356 T HN 0.353 nan 8.240 nan 0.000 0.546 357 Y N 0.717 121.094 120.300 0.129 0.000 2.224 357 Y HA -0.006 4.545 4.550 0.001 0.000 0.289 357 Y C 3.034 179.036 175.900 0.171 0.000 1.146 357 Y CA 1.574 59.762 58.100 0.148 0.000 1.182 357 Y CB -1.335 37.210 38.460 0.142 0.000 0.983 357 Y HN 0.920 nan 8.280 nan 0.000 0.524 358 D N -0.490 120.084 120.400 0.291 0.000 2.269 358 D HA 0.147 4.788 4.640 0.001 0.000 0.208 358 D C 2.056 178.466 176.300 0.184 0.000 0.963 358 D CA 1.094 55.213 54.000 0.199 0.000 0.864 358 D CB -0.460 40.425 40.800 0.142 0.000 0.936 358 D HN 0.424 nan 8.370 nan 0.000 0.505 359 A N -1.549 121.408 122.820 0.228 0.000 2.169 359 A HA 0.283 4.604 4.320 0.001 0.000 0.210 359 A C 1.856 179.673 177.584 0.388 0.000 1.168 359 A CA 0.769 52.969 52.037 0.271 0.000 0.813 359 A CB -0.402 18.835 19.000 0.395 0.000 0.861 359 A HN 0.536 nan 8.150 nan 0.000 0.481 360 Y N 2.005 122.459 120.300 0.256 0.000 2.081 360 Y HA -0.194 4.357 4.550 0.001 0.000 0.280 360 Y C -0.754 175.271 175.900 0.209 0.000 1.163 360 Y CA 2.904 61.151 58.100 0.246 0.000 1.135 360 Y CB -1.071 37.508 38.460 0.197 0.000 0.970 360 Y HN 0.289 nan 8.280 nan 0.000 0.498 361 P HA -0.194 nan 4.420 nan 0.000 0.214 361 P C 1.690 178.980 177.300 -0.017 0.000 1.163 361 P CA 3.199 66.365 63.100 0.111 0.000 0.883 361 P CB -0.363 31.414 31.700 0.129 0.000 0.788 362 K N -0.747 119.637 120.400 -0.027 0.000 2.032 362 K HA -0.196 4.125 4.320 0.001 0.000 0.209 362 K C 1.983 178.473 176.600 -0.184 0.000 1.048 362 K CA 2.007 58.213 56.287 -0.135 0.000 0.927 362 K CB -2.132 30.239 32.500 -0.214 0.000 0.712 362 K HN 0.062 nan 8.250 nan 0.000 0.441 363 F N 0.619 120.500 119.950 -0.116 0.000 2.095 363 F HA -0.129 4.398 4.527 0.001 0.000 0.298 363 F C 2.575 178.266 175.800 -0.181 0.000 1.104 363 F CA 1.562 59.480 58.000 -0.136 0.000 1.232 363 F CB -0.623 38.292 39.000 -0.142 0.000 0.987 363 F HN 0.029 nan 8.300 nan 0.000 0.475 364 I N -0.583 119.924 120.570 -0.105 0.000 2.394 364 I HA -0.201 3.970 4.170 0.001 0.000 0.251 364 I C 2.345 178.357 176.117 -0.174 0.000 1.136 364 I CA 1.008 62.196 61.300 -0.187 0.000 1.425 364 I CB -0.859 36.954 38.000 -0.311 0.000 1.079 364 I HN 0.286 nan 8.210 nan 0.000 0.425 365 E N 0.436 120.554 120.200 -0.137 0.000 2.077 365 E HA -0.240 4.111 4.350 0.001 0.000 0.193 365 E C 2.429 178.963 176.600 -0.111 0.000 0.989 365 E CA 1.811 58.133 56.400 -0.130 0.000 0.800 365 E CB -0.264 29.375 29.700 -0.102 0.000 0.746 365 E HN 0.730 nan 8.360 nan 0.000 0.452 366 S N 0.764 116.414 115.700 -0.084 0.000 2.382 366 S HA -0.128 4.342 4.470 0.001 0.000 0.228 366 S C 2.145 176.732 174.600 -0.022 0.000 1.027 366 S CA 1.160 59.329 58.200 -0.052 0.000 0.991 366 S CB -0.120 63.056 63.200 -0.040 0.000 0.823 366 S HN 0.255 nan 8.310 nan 0.000 0.469 367 A N 1.118 123.933 122.820 -0.008 0.000 2.168 367 A HA 0.180 4.501 4.320 0.001 0.000 0.215 367 A C 2.160 179.765 177.584 0.034 0.000 1.152 367 A CA 0.882 52.955 52.037 0.059 0.000 0.716 367 A CB -0.355 18.736 19.000 0.151 0.000 0.794 367 A HN 0.623 nan 8.150 nan 0.000 0.465 368 K N -0.576 119.746 120.400 -0.129 0.000 2.243 368 K HA 0.207 4.528 4.320 0.001 0.000 0.201 368 K C 0.012 176.584 176.600 -0.048 0.000 1.051 368 K CA 0.133 56.323 56.287 -0.161 0.000 0.970 368 K CB 0.031 32.356 32.500 -0.292 0.000 0.755 368 K HN 0.452 nan 8.250 nan 0.000 0.465 369 I N 1.898 122.446 120.570 -0.038 0.000 2.634 369 I HA -0.086 4.085 4.170 0.001 0.000 0.284 369 I C 1.468 177.586 176.117 0.003 0.000 1.124 369 I CA -0.251 61.037 61.300 -0.020 0.000 1.417 369 I CB 0.944 38.928 38.000 -0.026 0.000 1.396 369 I HN 0.068 nan 8.210 nan 0.000 0.571 370 M N 2.344 121.946 119.600 0.004 0.000 2.216 370 M HA -0.010 4.470 4.480 0.001 0.000 0.264 370 M C 0.648 176.953 176.300 0.008 0.000 1.080 370 M CA 0.807 56.114 55.300 0.013 0.000 1.153 370 M CB -1.159 31.448 32.600 0.012 0.000 1.356 370 M HN 0.526 nan 8.290 nan 0.000 0.432 371 D N 2.172 122.573 120.400 0.001 0.000 2.451 371 D HA 0.009 4.649 4.640 0.001 0.000 0.254 371 D C -1.804 174.496 176.300 -0.000 0.000 1.204 371 D CA -1.130 52.869 54.000 -0.001 0.000 0.896 371 D CB 1.128 41.925 40.800 -0.005 0.000 1.136 371 D HN -0.033 nan 8.370 nan 0.000 0.499 372 P HA -0.086 nan 4.420 nan 0.000 0.218 372 P C 0.865 178.163 177.300 -0.004 0.000 1.148 372 P CA 1.706 64.807 63.100 0.001 0.000 0.822 372 P CB -0.018 31.683 31.700 0.001 0.000 0.784 373 D N 0.059 120.455 120.400 -0.007 0.000 2.085 373 D HA -0.164 4.477 4.640 0.001 0.000 0.199 373 D C 1.881 178.173 176.300 -0.012 0.000 0.981 373 D CA 0.960 54.953 54.000 -0.012 0.000 0.834 373 D CB -0.984 39.809 40.800 -0.012 0.000 0.992 373 D HN 0.134 nan 8.370 nan 0.000 0.457 374 E N -0.115 120.078 120.200 -0.012 0.000 2.110 374 E HA -0.186 4.164 4.350 0.001 0.000 0.193 374 E C 2.275 178.864 176.600 -0.018 0.000 0.988 374 E CA 1.129 57.519 56.400 -0.016 0.000 0.804 374 E CB -0.323 29.366 29.700 -0.017 0.000 0.745 374 E HN 0.734 nan 8.360 nan 0.000 0.458 375 Q N 0.693 120.485 119.800 -0.014 0.000 2.045 375 Q HA -0.174 4.167 4.340 0.001 0.000 0.206 375 Q C 2.343 178.337 176.000 -0.010 0.000 0.991 375 Q CA 1.468 57.264 55.803 -0.011 0.000 0.851 375 Q CB -0.173 28.566 28.738 0.002 0.000 0.911 375 Q HN 0.237 nan 8.270 nan 0.000 0.418 376 L N 0.227 121.446 121.223 -0.007 0.000 2.191 376 L HA -0.160 4.180 4.340 0.001 0.000 0.212 376 L C 2.488 179.358 176.870 -0.000 0.000 1.103 376 L CA 1.337 56.172 54.840 -0.008 0.000 0.769 376 L CB -0.325 41.723 42.059 -0.018 0.000 0.908 376 L HN 0.402 nan 8.230 nan 0.000 0.438 377 E N -0.338 119.861 120.200 -0.001 0.000 2.046 377 E HA -0.169 4.181 4.350 0.001 0.000 0.190 377 E C 2.002 178.603 176.600 0.002 0.000 0.982 377 E CA 1.610 58.022 56.400 0.021 0.000 0.800 377 E CB 0.140 29.843 29.700 0.005 0.000 0.756 377 E HN 0.327 nan 8.360 nan 0.000 0.449 378 T N 1.513 116.044 114.554 -0.039 0.000 2.746 378 T HA -0.163 4.187 4.350 0.001 0.000 0.267 378 T C 1.743 176.360 174.700 -0.140 0.000 1.039 378 T CA 1.027 63.074 62.100 -0.089 0.000 1.142 378 T CB -0.232 68.585 68.868 -0.085 0.000 0.866 378 T HN 0.085 nan 8.240 nan 0.000 0.444 379 L N 0.879 122.048 121.223 -0.090 0.000 2.046 379 L HA -0.058 4.282 4.340 0.001 0.000 0.208 379 L C 2.332 179.129 176.870 -0.122 0.000 1.077 379 L CA 1.898 56.678 54.840 -0.101 0.000 0.747 379 L CB -0.808 41.256 42.059 0.007 0.000 0.896 379 L HN 0.332 nan 8.230 nan 0.000 0.432 380 H N -0.303 118.672 119.070 -0.159 0.000 2.352 380 H HA -0.143 4.414 4.556 0.001 0.000 0.299 380 H C 1.963 177.185 175.328 -0.177 0.000 1.097 380 H CA 2.101 58.044 56.048 -0.175 0.000 1.311 380 H CB 0.028 29.704 29.762 -0.142 0.000 1.377 380 H HN 0.414 nan 8.280 nan 0.000 0.504 381 E N 0.040 120.022 120.200 -0.363 0.000 2.204 381 E HA -0.098 4.252 4.350 0.001 0.000 0.194 381 E C 2.322 178.693 176.600 -0.381 0.000 0.989 381 E CA 0.804 56.969 56.400 -0.391 0.000 0.824 381 E CB -0.283 29.274 29.700 -0.238 0.000 0.756 381 E HN 0.655 nan 8.360 nan 0.000 0.477 382 A N 1.222 123.749 122.820 -0.489 0.000 1.930 382 A HA -0.089 4.232 4.320 0.001 0.000 0.217 382 A C 2.300 179.554 177.584 -0.550 0.000 1.175 382 A CA 0.703 52.257 52.037 -0.805 0.000 0.627 382 A CB -0.579 17.394 19.000 -1.712 0.000 0.815 382 A HN 0.155 nan 8.150 nan 0.000 0.443 383 L N -0.614 120.435 121.223 -0.289 0.000 2.191 383 L HA -0.193 4.148 4.340 0.001 0.000 0.212 383 L C 2.395 179.258 176.870 -0.012 0.000 1.103 383 L CA 1.396 56.250 54.840 0.024 0.000 0.769 383 L CB -0.372 41.688 42.059 0.003 0.000 0.908 383 L HN 0.372 nan 8.230 nan 0.000 0.438 384 K N 0.111 120.423 120.400 -0.146 0.000 2.155 384 K HA -0.078 4.243 4.320 0.001 0.000 0.203 384 K C 2.015 178.587 176.600 -0.046 0.000 1.052 384 K CA 0.902 57.128 56.287 -0.102 0.000 0.948 384 K CB -0.099 32.296 32.500 -0.175 0.000 0.728 384 K HN 0.284 nan 8.250 nan 0.000 0.448 385 L N 1.306 122.489 121.223 -0.067 0.000 2.265 385 L HA -0.072 4.268 4.340 0.001 0.000 0.215 385 L C 1.044 177.942 176.870 0.046 0.000 1.117 385 L CA 0.378 55.206 54.840 -0.019 0.000 0.782 385 L CB -0.352 41.681 42.059 -0.045 0.000 0.914 385 L HN 0.137 nan 8.230 nan 0.000 0.441 386 L N 0.269 121.547 121.223 0.091 0.000 2.452 386 L HA 0.176 4.517 4.340 0.001 0.000 0.267 386 L C -1.841 175.078 176.870 0.082 0.000 1.188 386 L CA -1.846 53.059 54.840 0.108 0.000 0.821 386 L CB 0.046 42.221 42.059 0.194 0.000 1.102 386 L HN -0.140 nan 8.230 nan 0.000 0.470 387 P HA 0.179 nan 4.420 nan 0.000 0.274 387 P C -2.222 175.170 177.300 0.153 0.000 1.237 387 P CA -1.459 61.700 63.100 0.099 0.000 0.793 387 P CB -0.007 31.751 31.700 0.097 0.000 0.977 388 P HA -0.188 nan 4.420 nan 0.000 0.218 388 P C 1.178 178.557 177.300 0.130 0.000 1.148 388 P CA 1.892 65.065 63.100 0.122 0.000 0.822 388 P CB -0.300 31.456 31.700 0.094 0.000 0.784 389 A N -1.117 121.793 122.820 0.150 0.000 1.874 389 A HA -0.172 4.149 4.320 0.001 0.000 0.214 389 A C 2.160 179.804 177.584 0.101 0.000 1.189 389 A CA 1.059 53.160 52.037 0.106 0.000 0.615 389 A CB -1.606 17.448 19.000 0.089 0.000 0.830 389 A HN 0.208 nan 8.150 nan 0.000 0.443 390 H N -1.434 117.680 119.070 0.073 0.000 2.387 390 H HA -0.172 4.385 4.556 0.001 0.000 0.299 390 H C 2.416 177.798 175.328 0.090 0.000 1.090 390 H CA 1.538 57.633 56.048 0.077 0.000 1.332 390 H CB -0.197 29.607 29.762 0.069 0.000 1.386 390 H HN 0.608 nan 8.280 nan 0.000 0.516 391 C N 1.123 120.566 119.300 0.239 0.000 2.453 391 C HA -0.101 4.359 4.460 0.001 0.000 0.277 391 C C 2.715 177.799 174.990 0.157 0.000 1.262 391 C CA 1.106 60.259 59.018 0.224 0.000 1.718 391 C CB -0.496 27.378 27.740 0.224 0.000 2.031 391 C HN 0.456 nan 8.230 nan 0.000 0.480 392 E N 0.068 120.333 120.200 0.109 0.000 2.208 392 E HA -0.082 4.269 4.350 0.001 0.000 0.193 392 E C 2.210 178.823 176.600 0.023 0.000 0.988 392 E CA 1.482 57.913 56.400 0.052 0.000 0.828 392 E CB -0.142 29.578 29.700 0.032 0.000 0.763 392 E HN 0.672 nan 8.360 nan 0.000 0.478 393 T N 0.727 115.304 114.554 0.039 0.000 2.737 393 T HA -0.141 4.209 4.350 0.001 0.000 0.265 393 T C 1.642 176.378 174.700 0.059 0.000 1.038 393 T CA 1.068 63.205 62.100 0.061 0.000 1.144 393 T CB -0.303 68.609 68.868 0.073 0.000 0.866 393 T HN 0.100 nan 8.240 nan 0.000 0.434 394 L N 1.662 122.895 121.223 0.016 0.000 2.012 394 L HA -0.007 4.333 4.340 0.001 0.000 0.210 394 L C 2.531 179.243 176.870 -0.263 0.000 1.073 394 L CA 1.768 56.562 54.840 -0.077 0.000 0.748 394 L CB -0.730 41.342 42.059 0.022 0.000 0.891 394 L HN 0.093 nan 8.230 nan 0.000 0.431 395 R N -1.840 118.424 120.500 -0.393 0.000 2.094 395 R HA -0.292 4.048 4.340 0.001 0.000 0.239 395 R C 2.413 178.473 176.300 -0.400 0.000 1.137 395 R CA 2.348 57.940 56.100 -0.846 0.000 0.943 395 R CB -0.821 29.175 30.300 -0.506 0.000 0.850 395 R HN 0.466 nan 8.270 nan 0.000 0.433 396 Y N 0.965 121.106 120.300 -0.264 0.000 2.165 396 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 396 Y C 2.075 177.905 175.900 -0.118 0.000 1.155 396 Y CA 1.757 59.769 58.100 -0.147 0.000 1.164 396 Y CB -0.477 37.931 38.460 -0.086 0.000 0.978 396 Y HN 0.175 nan 8.280 nan 0.000 0.513 397 L N -0.397 120.789 121.223 -0.061 0.000 1.994 397 L HA -0.248 4.093 4.340 0.001 0.000 0.208 397 L C 2.079 178.806 176.870 -0.238 0.000 1.071 397 L CA 1.963 56.720 54.840 -0.139 0.000 0.745 397 L CB -0.849 41.095 42.059 -0.192 0.000 0.892 397 L HN 0.190 nan 8.230 nan 0.000 0.431 398 M N -0.590 118.841 119.600 -0.281 0.000 2.213 398 M HA -0.099 4.382 4.480 0.001 0.000 0.263 398 M C 2.394 178.574 176.300 -0.200 0.000 1.062 398 M CA 1.641 56.791 55.300 -0.250 0.000 1.105 398 M CB -1.807 30.674 32.600 -0.199 0.000 1.385 398 M HN 0.454 nan 8.290 nan 0.000 0.417 399 A N -0.861 121.831 122.820 -0.213 0.000 1.930 399 A HA -0.212 4.109 4.320 0.001 0.000 0.217 399 A C 2.038 179.538 177.584 -0.139 0.000 1.175 399 A CA 2.130 54.073 52.037 -0.156 0.000 0.627 399 A CB -1.012 17.893 19.000 -0.158 0.000 0.815 399 A HN 0.589 nan 8.150 nan 0.000 0.443 400 H N 0.140 119.041 119.070 -0.281 0.000 2.326 400 H HA 0.013 4.569 4.556 0.001 0.000 0.301 400 H C 1.644 176.893 175.328 -0.132 0.000 1.081 400 H CA 1.943 57.858 56.048 -0.222 0.000 1.334 400 H CB -0.380 29.226 29.762 -0.259 0.000 1.385 400 H HN 0.336 nan 8.280 nan 0.000 0.504 401 L N -0.090 120.897 121.223 -0.393 0.000 2.191 401 L HA -0.127 4.213 4.340 0.001 0.000 0.212 401 L C 2.500 179.232 176.870 -0.230 0.000 1.103 401 L CA 1.392 55.990 54.840 -0.404 0.000 0.769 401 L CB -0.398 41.407 42.059 -0.422 0.000 0.908 401 L HN 0.223 nan 8.230 nan 0.000 0.438 402 K N 0.945 121.245 120.400 -0.167 0.000 2.025 402 K HA -0.189 4.131 4.320 0.001 0.000 0.207 402 K C 2.211 178.769 176.600 -0.070 0.000 1.049 402 K CA 1.436 57.666 56.287 -0.094 0.000 0.933 402 K CB -0.218 32.244 32.500 -0.064 0.000 0.714 402 K HN 0.023 nan 8.250 nan 0.000 0.438 403 R N 0.241 120.700 120.500 -0.069 0.000 2.105 403 R HA -0.109 4.231 4.340 0.001 0.000 0.239 403 R C 2.077 178.430 176.300 0.088 0.000 1.135 403 R CA 1.707 57.812 56.100 0.008 0.000 0.967 403 R CB -0.332 29.989 30.300 0.035 0.000 0.861 403 R HN 0.251 nan 8.270 nan 0.000 0.442 404 V N -1.185 118.710 119.914 -0.031 0.000 2.427 404 V HA -0.156 3.964 4.120 0.001 0.000 0.248 404 V C 2.252 178.397 176.094 0.086 0.000 1.051 404 V CA 2.123 64.444 62.300 0.035 0.000 1.048 404 V CB -1.222 30.555 31.823 -0.076 0.000 0.666 404 V HN 0.518 nan 8.190 nan 0.000 0.456 405 T N -1.216 113.346 114.554 0.013 0.000 2.915 405 T HA -0.046 4.305 4.350 0.001 0.000 0.269 405 T C 1.930 176.623 174.700 -0.011 0.000 1.071 405 T CA 1.644 63.748 62.100 0.006 0.000 1.132 405 T CB -0.732 68.124 68.868 -0.020 0.000 0.878 405 T HN 0.485 nan 8.240 nan 0.000 0.479 406 L N 0.200 121.393 121.223 -0.050 0.000 2.187 406 L HA -0.054 4.286 4.340 0.001 0.000 0.213 406 L C 1.560 178.268 176.870 -0.271 0.000 1.100 406 L CA 1.336 56.070 54.840 -0.177 0.000 0.765 406 L CB -0.632 41.267 42.059 -0.266 0.000 0.904 406 L HN 0.442 nan 8.230 nan 0.000 0.437 407 H N -1.848 117.214 119.070 -0.013 0.000 2.605 407 H HA 0.005 4.562 4.556 0.001 0.000 0.308 407 H C 1.525 176.851 175.328 -0.003 0.000 1.080 407 H CA 0.063 56.107 56.048 -0.006 0.000 1.119 407 H CB 0.132 29.892 29.762 -0.005 0.000 1.479 407 H HN 0.034 nan 8.280 nan 0.000 0.537 408 E N 1.167 121.399 120.200 0.053 0.000 2.160 408 E HA -0.183 4.168 4.350 0.001 0.000 0.195 408 E C 1.760 178.382 176.600 0.037 0.000 0.991 408 E CA 1.079 57.503 56.400 0.040 0.000 0.810 408 E CB -0.098 29.611 29.700 0.015 0.000 0.742 408 E HN 0.415 nan 8.360 nan 0.000 0.466 409 K N 0.035 120.454 120.400 0.031 0.000 2.209 409 K HA -0.057 4.264 4.320 0.001 0.000 0.204 409 K C 2.046 178.666 176.600 0.033 0.000 1.048 409 K CA 1.297 57.599 56.287 0.025 0.000 0.940 409 K CB -0.075 32.436 32.500 0.018 0.000 0.729 409 K HN 0.388 nan 8.250 nan 0.000 0.451 410 E N 0.338 120.568 120.200 0.051 0.000 2.175 410 E HA -0.037 4.314 4.350 0.001 0.000 0.195 410 E C 1.495 178.116 176.600 0.035 0.000 0.934 410 E CA 0.598 57.023 56.400 0.042 0.000 0.870 410 E CB -0.220 29.509 29.700 0.049 0.000 0.838 410 E HN 0.391 nan 8.360 nan 0.000 0.474 411 N N 0.748 119.477 118.700 0.048 0.000 2.467 411 N HA -0.057 4.683 4.740 0.001 0.000 0.184 411 N C 1.464 176.997 175.510 0.038 0.000 1.106 411 N CA 1.199 54.271 53.050 0.037 0.000 0.892 411 N CB -0.481 38.031 38.487 0.042 0.000 0.969 411 N HN 0.067 nan 8.380 nan 0.000 0.454 412 L N -2.060 119.186 121.223 0.037 0.000 4.001 412 L HA -0.179 4.162 4.340 0.001 0.000 0.413 412 L C 0.242 177.133 176.870 0.037 0.000 1.185 412 L CA 1.658 56.516 54.840 0.031 0.000 0.963 412 L CB -2.671 39.402 42.059 0.023 0.000 1.976 412 L HN 0.342 nan 8.230 nan 0.000 0.939 413 M N 2.287 121.916 119.600 0.048 0.000 2.131 413 M HA 0.414 4.894 4.480 0.001 0.000 0.345 413 M C 0.665 176.991 176.300 0.044 0.000 1.060 413 M CA -0.826 54.508 55.300 0.057 0.000 1.011 413 M CB 0.551 33.204 32.600 0.089 0.000 1.328 413 M HN 0.885 nan 8.290 nan 0.000 0.396 414 N N 1.535 120.254 118.700 0.031 0.000 2.327 414 N HA 0.340 5.081 4.740 0.001 0.000 0.257 414 N C 0.967 176.486 175.510 0.015 0.000 1.281 414 N CA -0.011 53.049 53.050 0.018 0.000 0.942 414 N CB 0.308 38.803 38.487 0.013 0.000 1.199 414 N HN 0.426 nan 8.380 nan 0.000 0.532 415 A N -0.460 122.362 122.820 0.004 0.000 1.908 415 A HA -0.244 4.077 4.320 0.001 0.000 0.218 415 A C 2.052 179.642 177.584 0.010 0.000 1.181 415 A CA 1.986 54.022 52.037 -0.002 0.000 0.627 415 A CB -1.144 17.853 19.000 -0.006 0.000 0.818 415 A HN 0.919 nan 8.150 nan 0.000 0.445 416 E N 0.849 121.057 120.200 0.013 0.000 2.023 416 E HA -0.297 4.053 4.350 0.001 0.000 0.196 416 E C 1.843 178.457 176.600 0.024 0.000 1.003 416 E CA 1.893 58.302 56.400 0.015 0.000 0.809 416 E CB -0.305 29.401 29.700 0.010 0.000 0.755 416 E HN 0.742 nan 8.360 nan 0.000 0.449 417 N N 0.691 119.408 118.700 0.028 0.000 2.244 417 N HA -0.172 4.569 4.740 0.001 0.000 0.183 417 N C 1.996 177.545 175.510 0.064 0.000 1.016 417 N CA 1.252 54.325 53.050 0.037 0.000 0.866 417 N CB -0.671 37.836 38.487 0.034 0.000 0.980 417 N HN 0.301 nan 8.380 nan 0.000 0.430 418 L N -0.138 121.131 121.223 0.077 0.000 2.046 418 L HA -0.021 4.319 4.340 0.001 0.000 0.208 418 L C 2.503 179.463 176.870 0.150 0.000 1.077 418 L CA 1.522 56.439 54.840 0.129 0.000 0.747 418 L CB -0.899 41.201 42.059 0.069 0.000 0.896 418 L HN 0.455 nan 8.230 nan 0.000 0.432 419 G N -0.280 108.566 108.800 0.077 0.000 2.470 419 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 419 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 419 G C 1.513 176.448 174.900 0.058 0.000 1.121 419 G CA 0.195 45.335 45.100 0.066 0.000 0.766 419 G HN 0.176 nan 8.290 nan 0.000 0.553 420 I N 0.856 121.452 120.570 0.044 0.000 2.179 420 I HA -0.115 4.056 4.170 0.001 0.000 0.242 420 I C 2.872 178.991 176.117 0.004 0.000 1.088 420 I CA 0.869 62.181 61.300 0.019 0.000 1.357 420 I CB -0.950 37.057 38.000 0.012 0.000 1.051 420 I HN 0.051 nan 8.210 nan 0.000 0.409 421 V N 0.151 120.067 119.914 0.004 0.000 2.358 421 V HA -0.240 3.880 4.120 0.001 0.000 0.246 421 V C 2.253 178.213 176.094 -0.225 0.000 1.047 421 V CA 1.810 64.039 62.300 -0.119 0.000 1.035 421 V CB -0.676 31.043 31.823 -0.173 0.000 0.658 421 V HN 0.163 nan 8.190 nan 0.000 0.452 422 F N 0.821 120.727 119.950 -0.073 0.000 2.387 422 F HA 0.239 4.766 4.527 0.001 0.000 0.294 422 F C 2.356 178.095 175.800 -0.102 0.000 1.093 422 F CA 0.791 58.720 58.000 -0.118 0.000 1.420 422 F CB -1.037 37.846 39.000 -0.196 0.000 1.086 422 F HN 0.157 nan 8.300 nan 0.000 0.531 423 G N 1.766 110.619 108.800 0.089 0.000 2.719 423 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 423 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 423 G C -0.699 174.223 174.900 0.037 0.000 1.234 423 G CA 1.204 46.331 45.100 0.043 0.000 0.788 423 G HN 0.207 nan 8.290 nan 0.000 0.619 424 P HA 0.011 nan 4.420 nan 0.000 0.220 424 P C 1.925 179.235 177.300 0.016 0.000 1.148 424 P CA 1.654 64.773 63.100 0.030 0.000 0.803 424 P CB -0.155 31.551 31.700 0.010 0.000 0.782 425 T N -0.253 114.293 114.554 -0.013 0.000 2.770 425 T HA 0.002 4.353 4.350 0.001 0.000 0.263 425 T C 1.549 176.255 174.700 0.011 0.000 1.039 425 T CA 0.996 63.092 62.100 -0.007 0.000 1.142 425 T CB -0.742 68.089 68.868 -0.062 0.000 0.868 425 T HN 0.088 nan 8.240 nan 0.000 0.435 426 L N -0.049 121.166 121.223 -0.013 0.000 2.599 426 L HA 0.304 4.644 4.340 0.001 0.000 0.230 426 L C 0.451 177.290 176.870 -0.053 0.000 1.141 426 L CA 0.428 55.222 54.840 -0.077 0.000 0.877 426 L CB -0.320 41.648 42.059 -0.152 0.000 1.009 426 L HN 0.227 nan 8.230 nan 0.000 0.447 427 M N -0.340 119.267 119.600 0.011 0.000 2.378 427 M HA 0.440 4.921 4.480 0.001 0.000 0.289 427 M C -0.993 175.383 176.300 0.126 0.000 1.136 427 M CA -0.316 55.041 55.300 0.095 0.000 0.917 427 M CB 3.066 35.766 32.600 0.168 0.000 1.669 427 M HN -0.075 nan 8.290 nan 0.000 0.461 428 R N 0.763 121.323 120.500 0.100 0.000 2.628 428 R HA 0.546 4.886 4.340 0.001 0.000 0.288 428 R C -0.613 175.553 176.300 -0.223 0.000 0.980 428 R CA -0.724 55.407 56.100 0.051 0.000 0.891 428 R CB 2.302 32.692 30.300 0.151 0.000 1.188 428 R HN 0.807 nan 8.270 nan 0.000 0.450 429 S N 1.851 117.246 115.700 -0.508 0.000 2.564 429 S HA 0.181 4.652 4.470 0.001 0.000 0.278 429 S C -1.863 172.544 174.600 -0.322 0.000 1.333 429 S CA -1.002 56.619 58.200 -0.966 0.000 1.048 429 S CB 0.886 63.759 63.200 -0.544 0.000 0.900 429 S HN 0.450 nan 8.310 nan 0.000 0.505 430 P HA 0.208 nan 4.420 nan 0.000 0.255 430 P C -0.353 176.870 177.300 -0.128 0.000 1.301 430 P CA 0.075 63.061 63.100 -0.190 0.000 0.817 430 P CB 0.039 31.682 31.700 -0.095 0.000 1.259 431 E N -0.081 120.057 120.200 -0.102 0.000 2.354 431 E HA 0.153 4.503 4.350 0.001 0.000 0.269 431 E C 1.898 178.464 176.600 -0.058 0.000 1.036 431 E CA -0.254 56.115 56.400 -0.052 0.000 0.876 431 E CB 0.337 30.023 29.700 -0.025 0.000 1.009 431 E HN -0.070 nan 8.360 nan 0.000 0.416 432 L N 2.463 123.649 121.223 -0.062 0.000 2.012 432 L HA -0.143 4.198 4.340 0.001 0.000 0.210 432 L C 1.255 178.081 176.870 -0.074 0.000 1.073 432 L CA 2.160 56.936 54.840 -0.106 0.000 0.748 432 L CB -0.694 41.270 42.059 -0.157 0.000 0.891 432 L HN 0.423 nan 8.230 nan 0.000 0.431 433 D N -0.664 119.708 120.400 -0.047 0.000 2.359 433 D HA 0.460 5.100 4.640 0.001 0.000 0.250 433 D C 1.268 177.560 176.300 -0.014 0.000 1.264 433 D CA 0.528 54.512 54.000 -0.027 0.000 0.911 433 D CB 1.314 42.104 40.800 -0.015 0.000 1.056 433 D HN 0.446 nan 8.370 nan 0.000 0.499 434 A N 5.133 127.946 122.820 -0.011 0.000 1.930 434 A HA -0.162 4.158 4.320 0.001 0.000 0.217 434 A C 2.066 179.655 177.584 0.008 0.000 1.175 434 A CA 0.846 52.882 52.037 -0.001 0.000 0.627 434 A CB -0.210 18.791 19.000 0.002 0.000 0.815 434 A HN 0.566 nan 8.150 nan 0.000 0.443 435 M N -0.251 119.353 119.600 0.006 0.000 2.117 435 M HA -0.085 4.396 4.480 0.001 0.000 0.262 435 M C 2.497 178.808 176.300 0.018 0.000 1.065 435 M CA 1.529 56.835 55.300 0.010 0.000 1.114 435 M CB -1.589 31.014 32.600 0.005 0.000 1.361 435 M HN 0.480 nan 8.290 nan 0.000 0.408 436 A N 0.305 123.136 122.820 0.018 0.000 1.877 436 A HA 0.006 4.327 4.320 0.001 0.000 0.216 436 A C 2.343 179.954 177.584 0.046 0.000 1.186 436 A CA 2.011 54.065 52.037 0.029 0.000 0.620 436 A CB -0.982 18.032 19.000 0.022 0.000 0.822 436 A HN 0.486 nan 8.150 nan 0.000 0.443 437 A N -0.677 122.167 122.820 0.039 0.000 2.186 437 A HA -0.022 4.299 4.320 0.001 0.000 0.219 437 A C 1.944 179.577 177.584 0.082 0.000 1.159 437 A CA 1.309 53.381 52.037 0.058 0.000 0.680 437 A CB -0.462 18.550 19.000 0.020 0.000 0.787 437 A HN 0.474 nan 8.150 nan 0.000 0.467 438 L N 0.064 121.323 121.223 0.061 0.000 2.141 438 L HA -0.114 4.226 4.340 0.001 0.000 0.209 438 L C 1.427 178.337 176.870 0.068 0.000 1.094 438 L CA 1.602 56.476 54.840 0.056 0.000 0.763 438 L CB -1.213 40.866 42.059 0.034 0.000 0.908 438 L HN 0.382 nan 8.230 nan 0.000 0.437 439 N N 0.685 119.433 118.700 0.080 0.000 2.348 439 N HA -0.181 4.559 4.740 0.001 0.000 0.185 439 N C 1.130 176.730 175.510 0.149 0.000 1.019 439 N CA 1.242 54.349 53.050 0.095 0.000 0.880 439 N CB -0.182 38.370 38.487 0.107 0.000 0.965 439 N HN 0.391 nan 8.380 nan 0.000 0.437 440 D N 0.514 121.033 120.400 0.198 0.000 2.317 440 D HA 0.047 4.688 4.640 0.001 0.000 0.211 440 D C 1.969 178.390 176.300 0.202 0.000 0.966 440 D CA -0.064 54.117 54.000 0.302 0.000 0.876 440 D CB 0.017 41.043 40.800 0.376 0.000 0.927 440 D HN 0.203 nan 8.370 nan 0.000 0.519 441 I N 1.236 121.870 120.570 0.106 0.000 2.145 441 I HA -0.366 3.805 4.170 0.001 0.000 0.244 441 I C 2.837 178.946 176.117 -0.014 0.000 1.075 441 I CA 1.637 62.969 61.300 0.054 0.000 1.332 441 I CB -0.993 37.022 38.000 0.024 0.000 1.033 441 I HN 0.107 nan 8.210 nan 0.000 0.410 442 R N 0.501 120.924 120.500 -0.128 0.000 2.103 442 R HA -0.225 4.115 4.340 0.001 0.000 0.242 442 R C 2.016 178.166 176.300 -0.250 0.000 1.142 442 R CA 2.187 58.125 56.100 -0.270 0.000 0.960 442 R CB -1.971 28.026 30.300 -0.506 0.000 0.858 442 R HN 0.474 nan 8.270 nan 0.000 0.439 443 Y N 0.856 121.171 120.300 0.025 0.000 2.365 443 Y HA 0.003 4.553 4.550 0.001 0.000 0.293 443 Y C 2.692 178.589 175.900 -0.004 0.000 1.119 443 Y CA 1.058 59.163 58.100 0.008 0.000 1.203 443 Y CB -0.113 38.347 38.460 0.000 0.000 1.026 443 Y HN 0.400 nan 8.280 nan 0.000 0.549 444 Q N -0.041 119.844 119.800 0.142 0.000 2.084 444 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 444 Q C 2.266 178.296 176.000 0.049 0.000 0.978 444 Q CA 1.190 57.042 55.803 0.082 0.000 0.844 444 Q CB -0.127 28.683 28.738 0.121 0.000 0.898 444 Q HN 0.360 nan 8.270 nan 0.000 0.426 445 R N 0.357 120.879 120.500 0.035 0.000 2.073 445 R HA -0.132 4.209 4.340 0.001 0.000 0.234 445 R C 2.287 178.601 176.300 0.023 0.000 1.134 445 R CA 0.966 57.077 56.100 0.019 0.000 0.952 445 R CB -0.686 29.610 30.300 -0.007 0.000 0.850 445 R HN 0.234 nan 8.270 nan 0.000 0.433 446 L N 0.980 122.221 121.223 0.030 0.000 2.156 446 L HA -0.057 4.284 4.340 0.001 0.000 0.208 446 L C 2.131 179.037 176.870 0.059 0.000 1.095 446 L CA 1.205 56.073 54.840 0.046 0.000 0.770 446 L CB -0.276 41.824 42.059 0.068 0.000 0.914 446 L HN -0.157 nan 8.230 nan 0.000 0.439 447 V N -1.080 118.874 119.914 0.067 0.000 2.237 447 V HA -0.295 3.826 4.120 0.001 0.000 0.245 447 V C 2.508 178.624 176.094 0.037 0.000 1.046 447 V CA 1.865 64.205 62.300 0.066 0.000 1.007 447 V CB -0.469 31.383 31.823 0.047 0.000 0.638 447 V HN 0.316 nan 8.190 nan 0.000 0.445 448 V N -0.012 119.904 119.914 0.004 0.000 2.332 448 V HA -0.325 3.796 4.120 0.001 0.000 0.248 448 V C 2.463 178.553 176.094 -0.005 0.000 1.055 448 V CA 2.403 64.692 62.300 -0.019 0.000 1.038 448 V CB -0.666 31.146 31.823 -0.019 0.000 0.651 448 V HN 0.738 nan 8.190 nan 0.000 0.450 449 E N 0.091 120.298 120.200 0.011 0.000 2.070 449 E HA -0.265 4.085 4.350 0.001 0.000 0.197 449 E C 2.217 178.828 176.600 0.018 0.000 1.004 449 E CA 1.843 58.251 56.400 0.012 0.000 0.805 449 E CB -0.208 29.503 29.700 0.018 0.000 0.744 449 E HN 0.579 nan 8.360 nan 0.000 0.451 450 L N 0.466 121.710 121.223 0.034 0.000 2.093 450 L HA -0.171 4.170 4.340 0.001 0.000 0.208 450 L C 2.647 179.549 176.870 0.054 0.000 1.085 450 L CA 0.705 55.571 54.840 0.042 0.000 0.755 450 L CB -0.281 41.810 42.059 0.053 0.000 0.904 450 L HN 0.281 nan 8.230 nan 0.000 0.435 451 L N -0.529 120.735 121.223 0.068 0.000 2.083 451 L HA -0.247 4.094 4.340 0.001 0.000 0.209 451 L C 2.435 179.363 176.870 0.096 0.000 1.083 451 L CA 1.347 56.257 54.840 0.116 0.000 0.752 451 L CB -0.328 41.803 42.059 0.120 0.000 0.899 451 L HN 0.243 nan 8.230 nan 0.000 0.433 452 I N -0.393 120.189 120.570 0.020 0.000 2.133 452 I HA -0.298 3.873 4.170 0.001 0.000 0.238 452 I C 2.606 178.727 176.117 0.006 0.000 1.074 452 I CA 1.385 62.673 61.300 -0.019 0.000 1.342 452 I CB -0.277 37.687 38.000 -0.059 0.000 1.053 452 I HN 0.159 nan 8.210 nan 0.000 0.404 453 K N 0.700 121.106 120.400 0.010 0.000 2.009 453 K HA -0.142 4.179 4.320 0.001 0.000 0.210 453 K C 1.108 177.721 176.600 0.022 0.000 1.049 453 K CA 1.466 57.759 56.287 0.010 0.000 0.929 453 K CB -0.239 32.266 32.500 0.009 0.000 0.714 453 K HN 0.370 nan 8.250 nan 0.000 0.440 454 N N 1.188 119.910 118.700 0.036 0.000 2.279 454 N HA -0.064 4.677 4.740 0.001 0.000 0.226 454 N C 1.095 176.650 175.510 0.074 0.000 1.126 454 N CA 0.088 53.159 53.050 0.035 0.000 0.846 454 N CB 0.675 39.171 38.487 0.015 0.000 1.050 454 N HN 0.270 nan 8.380 nan 0.000 0.502 455 E N 2.775 123.053 120.200 0.131 0.000 2.114 455 E HA -0.249 4.102 4.350 0.001 0.000 0.199 455 E C 0.638 177.387 176.600 0.249 0.000 1.008 455 E CA 1.791 58.359 56.400 0.280 0.000 0.810 455 E CB 0.044 29.846 29.700 0.171 0.000 0.739 455 E HN 0.406 nan 8.360 nan 0.000 0.456 456 D N 0.881 121.352 120.400 0.119 0.000 2.182 456 D HA -0.191 4.450 4.640 0.001 0.000 0.201 456 D C 2.263 178.603 176.300 0.066 0.000 0.986 456 D CA 1.957 56.008 54.000 0.084 0.000 0.847 456 D CB -0.827 39.997 40.800 0.040 0.000 0.942 456 D HN 0.620 nan 8.370 nan 0.000 0.467 457 I N -3.023 117.567 120.570 0.033 0.000 2.927 457 I HA 0.133 4.304 4.170 0.001 0.000 0.268 457 I C 2.174 178.239 176.117 -0.086 0.000 1.153 457 I CA -0.062 61.224 61.300 -0.024 0.000 1.459 457 I CB -0.290 37.683 38.000 -0.046 0.000 1.149 457 I HN -0.122 nan 8.210 nan 0.000 0.443 458 L N 0.344 121.496 121.223 -0.119 0.000 2.291 458 L HA 0.112 4.452 4.340 0.001 0.000 0.214 458 L C 0.510 177.089 176.870 -0.485 0.000 1.120 458 L CA 1.030 55.672 54.840 -0.330 0.000 0.799 458 L CB -0.217 41.595 42.059 -0.411 0.000 0.925 458 L HN 0.161 nan 8.230 nan 0.000 0.446 459 F N 0.000 119.966 119.950 0.027 0.000 2.286 459 F HA 0.000 4.528 4.527 0.001 0.000 0.279 459 F CA 0.000 58.026 58.000 0.044 0.000 1.383 459 F CB 0.000 39.031 39.000 0.052 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574