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 1ls3_1_D DATA FIRST_RESID -6 DATA SEQUENCE SHEQXXXMLA QPLKXXDSDA EVYDIIKKES NRQRVGLELI ASENFASRAV DATA SEQUENCE LEALGSCLNN KYSEGYPGQR YYGGTEHIDE LETLCQKRAL QAYGLCWVNV DATA SEQUENCE QPYSGSPANF AVYTALVEHG XRIMGLDLPD GGHLTHGFMT KISASIFESM DATA SEQUENCE AYKVNDTGYI DYDRLEENAR LFHPKLIIAG TSCYSRNLDY GRLRKIADEN DATA SEQUENCE GAYLMADMAH ISGLVVAGVV PSPFEHCHVV TTTTHKTLRG CRAGMIFYRR DATA SEQUENCE VXXXXYESIN SAVFPGLQGG PHNHAIAGVA VALKQAMTPE FKEYQRQVVA DATA SEQUENCE NCRALSAALV ELGYKIVTGG SDNHLILVDL RSKGTDGGRA EKVLEACSIA DATA SEQUENCE CNKNTCPGDX KSALRPSGLR LGTPALTSRG EKDFQXKXVA HFIHRGILTV DATA SEQUENCE DDRATKEKLA EKQRAVRLRQ ESFAF 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 -6 S HA 0.000 nan 4.470 nan 0.000 0.327 -6 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -6 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 -6 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 -5 H N 0.691 119.756 119.070 -0.007 0.000 2.842 -5 H HA 0.682 5.238 4.556 0.000 0.000 0.312 -5 H C 0.505 175.828 175.328 -0.009 0.000 1.137 -5 H CA 0.874 56.918 56.048 -0.008 0.000 1.176 -5 H CB -0.749 29.009 29.762 -0.007 0.000 1.361 -5 H HN 0.798 nan 8.280 nan 0.000 0.557 -4 E N 0.360 120.554 120.200 -0.010 0.000 2.266 -4 E HA 0.554 4.904 4.350 0.000 0.000 0.277 -4 E C -0.064 176.529 176.600 -0.012 0.000 1.018 -4 E CA -0.447 55.947 56.400 -0.011 0.000 0.840 -4 E CB 1.240 30.933 29.700 -0.011 0.000 1.082 -4 E HN 0.862 nan 8.360 nan 0.000 0.395 2 L N 1.336 122.547 121.223 -0.020 0.000 2.551 2 L HA 0.054 4.394 4.340 0.000 0.000 0.230 2 L C 2.321 179.176 176.870 -0.024 0.000 1.163 2 L CA 1.468 56.295 54.840 -0.021 0.000 0.826 2 L CB -0.449 41.598 42.059 -0.021 0.000 0.943 2 L HN 0.664 nan 8.230 nan 0.000 0.452 3 A N -0.960 121.845 122.820 -0.025 0.000 2.138 3 A HA 0.073 4.393 4.320 0.000 0.000 0.203 3 A C 0.935 178.500 177.584 -0.033 0.000 1.286 3 A CA -0.326 51.694 52.037 -0.028 0.000 0.929 3 A CB 0.033 19.017 19.000 -0.027 0.000 0.975 3 A HN 0.421 nan 8.150 nan 0.000 0.480 4 Q N 1.363 121.143 119.800 -0.033 0.000 2.286 4 Q HA 0.267 4.607 4.340 0.000 0.000 0.290 4 Q C -2.445 173.529 176.000 -0.044 0.000 1.049 4 Q CA -1.165 54.614 55.803 -0.041 0.000 0.923 4 Q CB -0.338 28.377 28.738 -0.039 0.000 1.183 4 Q HN 0.150 nan 8.270 nan 0.000 0.383 5 P HA -0.091 nan 4.420 nan 0.000 0.271 5 P C 0.380 177.643 177.300 -0.062 0.000 1.233 5 P CA -0.468 62.592 63.100 -0.067 0.000 0.789 5 P CB 0.463 32.104 31.700 -0.098 0.000 0.951 6 L N 1.414 122.622 121.223 -0.026 0.000 2.042 6 L HA -0.113 4.227 4.340 0.000 0.000 0.210 6 L C 1.410 178.256 176.870 -0.039 0.000 1.076 6 L CA 2.235 57.101 54.840 0.042 0.000 0.749 6 L CB -1.601 40.564 42.059 0.177 0.000 0.893 6 L HN 0.330 nan 8.230 nan 0.000 0.432 11 S N -0.050 115.620 115.700 -0.049 0.000 2.402 11 S HA -0.088 4.382 4.470 0.000 0.000 0.229 11 S C 0.342 174.942 174.600 -0.000 0.000 1.021 11 S CA 1.238 59.425 58.200 -0.020 0.000 0.974 11 S CB 0.229 63.422 63.200 -0.012 0.000 0.800 11 S HN 0.153 nan 8.310 nan 0.000 0.484 12 D N -0.464 119.947 120.400 0.017 0.000 2.328 12 D HA 0.491 5.131 4.640 0.000 0.000 0.243 12 D C 0.315 176.669 176.300 0.090 0.000 1.324 12 D CA 0.130 54.160 54.000 0.049 0.000 0.966 12 D CB 1.228 42.067 40.800 0.064 0.000 1.324 12 D HN 0.181 nan 8.370 nan 0.000 0.549 13 A N 3.177 126.036 122.820 0.065 0.000 1.968 13 A HA -0.100 4.220 4.320 0.000 0.000 0.217 13 A C 1.786 179.456 177.584 0.143 0.000 1.169 13 A CA 1.135 53.236 52.037 0.106 0.000 0.638 13 A CB -0.069 18.962 19.000 0.051 0.000 0.812 13 A HN 0.578 nan 8.150 nan 0.000 0.446 14 E N -0.300 119.955 120.200 0.091 0.000 2.017 14 E HA -0.148 4.202 4.350 0.000 0.000 0.193 14 E C 1.989 178.638 176.600 0.082 0.000 0.997 14 E CA 1.493 57.937 56.400 0.073 0.000 0.804 14 E CB -0.322 29.406 29.700 0.045 0.000 0.757 14 E HN 0.363 nan 8.360 nan 0.000 0.448 15 V N 0.722 120.690 119.914 0.090 0.000 2.343 15 V HA -0.276 3.844 4.120 0.000 0.000 0.247 15 V C 2.063 178.223 176.094 0.110 0.000 1.051 15 V CA 1.856 64.204 62.300 0.081 0.000 1.036 15 V CB -0.590 31.284 31.823 0.086 0.000 0.654 15 V HN 0.307 nan 8.190 nan 0.000 0.451 16 Y N 1.341 121.679 120.300 0.063 0.000 2.128 16 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 16 Y C 2.396 178.344 175.900 0.081 0.000 1.154 16 Y CA 2.148 60.310 58.100 0.104 0.000 1.149 16 Y CB -0.356 38.157 38.460 0.088 0.000 0.976 16 Y HN 0.319 nan 8.280 nan 0.000 0.505 17 D N -0.025 120.443 120.400 0.112 0.000 2.078 17 D HA -0.227 4.413 4.640 0.000 0.000 0.193 17 D C 2.580 178.849 176.300 -0.051 0.000 0.990 17 D CA 2.148 56.165 54.000 0.028 0.000 0.827 17 D CB -0.962 39.879 40.800 0.068 0.000 0.975 17 D HN 0.371 nan 8.370 nan 0.000 0.451 18 I N 1.090 121.642 120.570 -0.030 0.000 2.145 18 I HA -0.259 3.911 4.170 0.000 0.000 0.244 18 I C 2.659 178.710 176.117 -0.109 0.000 1.075 18 I CA 1.584 62.853 61.300 -0.052 0.000 1.332 18 I CB -1.337 36.643 38.000 -0.032 0.000 1.033 18 I HN 0.048 nan 8.210 nan 0.000 0.410 19 I N -0.625 119.847 120.570 -0.164 0.000 2.315 19 I HA -0.234 3.936 4.170 0.000 0.000 0.248 19 I C 2.685 178.620 176.117 -0.304 0.000 1.117 19 I CA 1.663 62.793 61.300 -0.284 0.000 1.404 19 I CB -0.427 37.322 38.000 -0.419 0.000 1.071 19 I HN 0.430 nan 8.210 nan 0.000 0.419 20 K N 1.733 121.966 120.400 -0.278 0.000 2.025 20 K HA -0.148 4.172 4.320 0.000 0.000 0.207 20 K C 1.977 178.506 176.600 -0.119 0.000 1.049 20 K CA 1.532 57.696 56.287 -0.204 0.000 0.933 20 K CB -0.061 32.325 32.500 -0.190 0.000 0.714 20 K HN 0.261 nan 8.250 nan 0.000 0.438 21 K N 0.501 120.845 120.400 -0.093 0.000 2.147 21 K HA -0.174 4.146 4.320 0.000 0.000 0.205 21 K C 1.980 178.543 176.600 -0.061 0.000 1.049 21 K CA 1.386 57.638 56.287 -0.058 0.000 0.936 21 K CB -0.014 32.463 32.500 -0.039 0.000 0.722 21 K HN 0.097 nan 8.250 nan 0.000 0.446 22 E N 0.812 120.960 120.200 -0.085 0.000 2.107 22 E HA -0.097 4.253 4.350 0.000 0.000 0.191 22 E C 1.942 178.502 176.600 -0.066 0.000 0.982 22 E CA 1.153 57.508 56.400 -0.074 0.000 0.809 22 E CB -0.125 29.517 29.700 -0.097 0.000 0.756 22 E HN 0.047 nan 8.360 nan 0.000 0.459 23 S N -0.432 115.207 115.700 -0.103 0.000 2.383 23 S HA -0.128 4.342 4.470 0.000 0.000 0.227 23 S C 1.853 176.421 174.600 -0.053 0.000 1.026 23 S CA 1.405 59.554 58.200 -0.085 0.000 0.981 23 S CB -0.436 62.691 63.200 -0.121 0.000 0.818 23 S HN 0.418 nan 8.310 nan 0.000 0.472 24 N N 1.383 120.053 118.700 -0.050 0.000 2.216 24 N HA -0.022 4.719 4.740 0.000 0.000 0.183 24 N C 1.934 177.427 175.510 -0.027 0.000 1.017 24 N CA 1.116 54.144 53.050 -0.038 0.000 0.861 24 N CB -0.299 38.169 38.487 -0.032 0.000 0.986 24 N HN 0.387 nan 8.380 nan 0.000 0.428 25 R N 0.423 120.910 120.500 -0.022 0.000 2.091 25 R HA -0.130 4.210 4.340 0.000 0.000 0.238 25 R C 1.825 178.133 176.300 0.014 0.000 1.136 25 R CA 1.669 57.764 56.100 -0.008 0.000 0.959 25 R CB -0.253 30.042 30.300 -0.008 0.000 0.856 25 R HN 0.431 nan 8.270 nan 0.000 0.437 26 Q N -0.351 119.470 119.800 0.033 0.000 2.224 26 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 26 Q C 2.210 178.238 176.000 0.047 0.000 0.970 26 Q CA 1.303 57.171 55.803 0.108 0.000 0.865 26 Q CB -0.025 28.829 28.738 0.194 0.000 0.922 26 Q HN 0.337 nan 8.270 nan 0.000 0.445 27 R N 0.496 120.980 120.500 -0.027 0.000 2.075 27 R HA -0.080 4.260 4.340 0.000 0.000 0.226 27 R C 1.985 178.246 176.300 -0.065 0.000 1.114 27 R CA 1.383 57.434 56.100 -0.081 0.000 0.972 27 R CB 0.153 30.404 30.300 -0.083 0.000 0.869 27 R HN 0.266 nan 8.270 nan 0.000 0.437 28 V N -1.884 118.006 119.914 -0.040 0.000 3.649 28 V HA 0.385 4.505 4.120 0.000 0.000 0.275 28 V C 0.519 176.595 176.094 -0.030 0.000 1.281 28 V CA 0.281 62.556 62.300 -0.041 0.000 1.143 28 V CB 0.134 31.936 31.823 -0.036 0.000 0.892 28 V HN 0.232 nan 8.190 nan 0.000 0.441 29 G N -0.041 108.756 108.800 -0.005 0.000 2.471 29 G HA2 0.637 4.597 3.960 0.000 0.000 0.332 29 G HA3 0.637 4.597 3.960 0.000 0.000 0.332 29 G C -0.919 174.002 174.900 0.035 0.000 1.176 29 G CA -1.042 44.063 45.100 0.008 0.000 0.949 29 G HN 0.258 nan 8.290 nan 0.000 0.488 30 L N 1.270 122.514 121.223 0.035 0.000 2.314 30 L HA 0.239 4.579 4.340 0.000 0.000 0.275 30 L C 0.048 176.972 176.870 0.091 0.000 1.068 30 L CA -0.591 54.288 54.840 0.066 0.000 0.894 30 L CB 1.074 43.167 42.059 0.057 0.000 1.275 30 L HN 0.454 nan 8.230 nan 0.000 0.432 31 E N 3.022 123.303 120.200 0.136 0.000 2.081 31 E HA 0.082 4.432 4.350 0.000 0.000 0.270 31 E C 0.243 176.918 176.600 0.125 0.000 1.180 31 E CA 0.358 56.831 56.400 0.121 0.000 0.926 31 E CB 0.499 30.282 29.700 0.139 0.000 1.035 31 E HN 0.501 nan 8.360 nan 0.000 0.418 32 L N 4.743 126.029 121.223 0.105 0.000 2.693 32 L HA 0.325 4.665 4.340 0.000 0.000 0.235 32 L C 0.411 177.335 176.870 0.089 0.000 1.127 32 L CA -0.321 54.595 54.840 0.127 0.000 0.914 32 L CB 0.190 42.326 42.059 0.128 0.000 1.193 32 L HN 0.531 nan 8.230 nan 0.000 0.502 33 I N 1.018 121.624 120.570 0.061 0.000 2.662 33 I HA -0.123 4.047 4.170 0.000 0.000 0.285 33 I C 1.671 177.830 176.117 0.070 0.000 1.161 33 I CA 0.037 61.369 61.300 0.053 0.000 1.415 33 I CB 1.162 39.182 38.000 0.033 0.000 1.385 33 I HN 0.168 nan 8.210 nan 0.000 0.552 34 A N 4.770 127.646 122.820 0.093 0.000 2.076 34 A HA -0.168 4.152 4.320 0.000 0.000 0.220 34 A C 2.095 179.773 177.584 0.157 0.000 1.160 34 A CA 1.960 54.079 52.037 0.137 0.000 0.653 34 A CB -0.425 18.653 19.000 0.130 0.000 0.801 34 A HN 0.822 nan 8.150 nan 0.000 0.455 35 S N -0.797 114.960 115.700 0.094 0.000 2.556 35 S HA 0.166 4.636 4.470 0.000 0.000 0.216 35 S C 0.309 174.898 174.600 -0.018 0.000 0.970 35 S CA -0.441 57.734 58.200 -0.042 0.000 0.912 35 S CB 0.094 63.307 63.200 0.021 0.000 0.790 35 S HN 0.558 nan 8.310 nan 0.000 0.504 36 E N 1.731 121.922 120.200 -0.014 0.000 2.250 36 E HA 0.498 4.848 4.350 0.000 0.000 0.269 36 E C -0.610 175.914 176.600 -0.128 0.000 1.018 36 E CA -0.555 55.795 56.400 -0.084 0.000 0.873 36 E CB 0.839 30.453 29.700 -0.143 0.000 1.134 36 E HN 0.192 nan 8.360 nan 0.000 0.403 37 N N 0.387 118.948 118.700 -0.233 0.000 3.106 37 N HA 0.343 5.083 4.740 0.000 0.000 0.253 37 N C -1.860 173.408 175.510 -0.404 0.000 1.506 37 N CA -0.547 52.371 53.050 -0.220 0.000 0.876 37 N CB 1.152 39.647 38.487 0.013 0.000 1.452 37 N HN 0.250 nan 8.380 nan 0.000 0.542 38 F N 1.226 121.203 119.950 0.046 0.000 2.434 38 F HA 0.609 5.136 4.527 0.000 0.000 0.355 38 F C 0.866 176.672 175.800 0.010 0.000 1.115 38 F CA -0.762 57.248 58.000 0.017 0.000 1.010 38 F CB 1.478 40.479 39.000 0.001 0.000 1.234 38 F HN 0.441 nan 8.300 nan 0.000 0.439 39 A N 2.271 125.188 122.820 0.163 0.000 2.483 39 A HA 0.412 4.732 4.320 0.000 0.000 0.238 39 A C 0.548 178.190 177.584 0.097 0.000 1.070 39 A CA -0.210 51.892 52.037 0.108 0.000 0.770 39 A CB 0.029 19.075 19.000 0.077 0.000 1.008 39 A HN 0.798 nan 8.150 nan 0.000 0.497 40 S N 1.311 117.052 115.700 0.067 0.000 2.600 40 S HA 0.220 4.690 4.470 0.000 0.000 0.265 40 S C 1.174 175.802 174.600 0.046 0.000 1.325 40 S CA 0.182 58.410 58.200 0.046 0.000 1.002 40 S CB 0.763 63.982 63.200 0.032 0.000 0.921 40 S HN 0.849 nan 8.310 nan 0.000 0.554 41 R N 0.718 121.240 120.500 0.037 0.000 2.096 41 R HA -0.089 4.251 4.340 0.000 0.000 0.235 41 R C 2.251 178.574 176.300 0.038 0.000 1.127 41 R CA 1.397 57.522 56.100 0.042 0.000 0.968 41 R CB -1.068 29.252 30.300 0.033 0.000 0.861 41 R HN 0.833 nan 8.270 nan 0.000 0.440 42 A N 0.496 123.333 122.820 0.028 0.000 1.865 42 A HA -0.123 4.197 4.320 0.000 0.000 0.217 42 A C 2.268 179.869 177.584 0.028 0.000 1.191 42 A CA 1.748 53.799 52.037 0.022 0.000 0.623 42 A CB -0.733 18.275 19.000 0.013 0.000 0.826 42 A HN 0.216 nan 8.150 nan 0.000 0.444 43 V N -0.239 119.692 119.914 0.030 0.000 2.233 43 V HA -0.271 3.849 4.120 0.000 0.000 0.247 43 V C 2.512 178.632 176.094 0.043 0.000 1.050 43 V CA 2.107 64.427 62.300 0.033 0.000 1.010 43 V CB -0.878 30.966 31.823 0.035 0.000 0.637 43 V HN 0.490 nan 8.190 nan 0.000 0.444 44 L N 0.579 121.833 121.223 0.052 0.000 2.127 44 L HA -0.160 4.180 4.340 0.000 0.000 0.211 44 L C 2.828 179.740 176.870 0.070 0.000 1.089 44 L CA 2.422 57.302 54.840 0.065 0.000 0.757 44 L CB -1.391 40.714 42.059 0.078 0.000 0.899 44 L HN 0.573 nan 8.230 nan 0.000 0.434 45 E N -0.370 119.865 120.200 0.058 0.000 2.051 45 E HA -0.164 4.186 4.350 0.000 0.000 0.192 45 E C 2.354 178.981 176.600 0.045 0.000 0.991 45 E CA 1.463 57.892 56.400 0.048 0.000 0.799 45 E CB -1.025 28.695 29.700 0.033 0.000 0.748 45 E HN 0.547 nan 8.360 nan 0.000 0.449 46 A N 0.517 123.363 122.820 0.044 0.000 1.908 46 A HA -0.015 4.305 4.320 0.000 0.000 0.218 46 A C 2.515 180.146 177.584 0.078 0.000 1.181 46 A CA 1.512 53.578 52.037 0.048 0.000 0.627 46 A CB -0.495 18.529 19.000 0.040 0.000 0.818 46 A HN 0.485 nan 8.150 nan 0.000 0.445 47 L N -0.816 120.462 121.223 0.092 0.000 2.129 47 L HA -0.193 4.147 4.340 0.000 0.000 0.212 47 L C 2.436 179.382 176.870 0.127 0.000 1.087 47 L CA 1.141 56.074 54.840 0.155 0.000 0.757 47 L CB -0.512 41.626 42.059 0.132 0.000 0.896 47 L HN 0.523 nan 8.230 nan 0.000 0.434 48 G N -0.991 107.849 108.800 0.066 0.000 3.141 48 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 48 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 48 G C 0.779 175.676 174.900 -0.006 0.000 1.170 48 G CA 0.375 45.486 45.100 0.018 0.000 0.769 48 G HN 0.420 nan 8.290 nan 0.000 0.546 49 S N -0.553 115.155 115.700 0.013 0.000 2.634 49 S HA 0.023 4.493 4.470 0.000 0.000 0.254 49 S C 1.887 176.470 174.600 -0.029 0.000 1.299 49 S CA 0.159 58.358 58.200 -0.001 0.000 0.974 49 S CB 0.557 63.768 63.200 0.017 0.000 1.001 49 S HN 0.680 nan 8.310 nan 0.000 0.584 50 C N -0.653 118.631 119.300 -0.027 0.000 2.539 50 C HA 0.314 4.774 4.460 0.000 0.000 0.271 50 C C 2.188 177.156 174.990 -0.036 0.000 1.412 50 C CA -0.455 58.539 59.018 -0.039 0.000 1.729 50 C CB -2.155 25.568 27.740 -0.028 0.000 1.739 50 C HN 0.768 nan 8.230 nan 0.000 0.570 51 L N 1.579 122.798 121.223 -0.008 0.000 2.261 51 L HA -0.130 4.210 4.340 0.000 0.000 0.216 51 L C 2.519 179.384 176.870 -0.009 0.000 1.114 51 L CA 1.119 55.972 54.840 0.023 0.000 0.777 51 L CB -0.771 41.334 42.059 0.076 0.000 0.910 51 L HN 0.505 nan 8.230 nan 0.000 0.440 52 N N 0.358 118.984 118.700 -0.123 0.000 2.289 52 N HA -0.158 4.582 4.740 0.000 0.000 0.184 52 N C 1.311 176.693 175.510 -0.213 0.000 1.016 52 N CA 1.067 53.923 53.050 -0.324 0.000 0.872 52 N CB -0.136 38.073 38.487 -0.463 0.000 0.973 52 N HN 0.467 nan 8.380 nan 0.000 0.433 53 N N 0.853 119.475 118.700 -0.131 0.000 2.446 53 N HA -0.058 4.682 4.740 0.000 0.000 0.179 53 N C 0.468 175.932 175.510 -0.076 0.000 1.054 53 N CA 0.497 53.489 53.050 -0.097 0.000 0.905 53 N CB 0.189 38.638 38.487 -0.064 0.000 0.973 53 N HN 0.138 nan 8.380 nan 0.000 0.448 54 K N 0.383 120.743 120.400 -0.067 0.000 2.172 54 K HA 0.163 4.483 4.320 0.000 0.000 0.276 54 K C -1.346 175.200 176.600 -0.091 0.000 1.013 54 K CA -0.381 55.877 56.287 -0.049 0.000 0.913 54 K CB 0.217 32.714 32.500 -0.006 0.000 1.055 54 K HN -0.143 nan 8.250 nan 0.000 0.461 55 Y N 1.808 122.005 120.300 -0.173 0.000 2.320 55 Y HA 0.219 4.770 4.550 0.000 0.000 0.334 55 Y C 0.182 176.047 175.900 -0.058 0.000 1.055 55 Y CA 0.383 58.372 58.100 -0.184 0.000 1.143 55 Y CB 1.446 39.601 38.460 -0.509 0.000 1.193 55 Y HN 0.706 nan 8.280 nan 0.000 0.477 56 S N 1.839 117.648 115.700 0.180 0.000 2.526 56 S HA 0.296 4.766 4.470 0.000 0.000 0.220 56 S C -0.720 173.909 174.600 0.049 0.000 1.159 56 S CA -0.921 57.376 58.200 0.161 0.000 1.196 56 S CB -0.453 62.780 63.200 0.055 0.000 1.225 56 S HN 0.694 nan 8.310 nan 0.000 0.432 57 E N 1.444 121.713 120.200 0.115 0.000 2.529 57 E HA 0.438 4.788 4.350 0.000 0.000 0.259 57 E C 1.058 177.427 176.600 -0.386 0.000 0.966 57 E CA 1.378 57.523 56.400 -0.425 0.000 0.937 57 E CB 0.259 29.695 29.700 -0.439 0.000 0.923 57 E HN 0.841 nan 8.360 nan 0.000 0.468 58 G N 1.849 110.150 108.800 -0.832 0.000 2.418 58 G HA2 -0.204 3.756 3.960 0.000 0.000 0.206 58 G HA3 -0.204 3.756 3.960 0.000 0.000 0.206 58 G C -1.451 173.003 174.900 -0.743 0.000 1.202 58 G CA -0.660 44.225 45.100 -0.358 0.000 1.061 58 G HN 0.443 nan 8.290 nan 0.000 0.563 59 Y N -0.185 120.157 120.300 0.071 0.000 2.638 59 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 59 Y C -2.174 173.746 175.900 0.033 0.000 1.084 59 Y CA -1.895 56.232 58.100 0.045 0.000 1.068 59 Y CB 1.799 40.294 38.460 0.058 0.000 1.294 59 Y HN 0.438 nan 8.280 nan 0.000 0.480 60 P HA 0.120 nan 4.420 nan 0.000 0.264 60 P C 0.624 177.982 177.300 0.098 0.000 1.193 60 P CA 2.083 65.248 63.100 0.110 0.000 0.763 60 P CB 0.509 32.268 31.700 0.098 0.000 0.810 61 G N 1.432 110.268 108.800 0.059 0.000 2.383 61 G HA2 -0.284 3.676 3.960 0.000 0.000 0.229 61 G HA3 -0.284 3.676 3.960 0.000 0.000 0.229 61 G C 0.487 175.403 174.900 0.027 0.000 1.089 61 G CA 0.290 45.414 45.100 0.040 0.000 0.640 61 G HN 0.863 nan 8.290 nan 0.000 0.510 62 Q N 0.923 120.755 119.800 0.053 0.000 2.851 62 Q HA 0.707 5.047 4.340 0.000 0.000 0.331 62 Q C 0.384 176.369 176.000 -0.024 0.000 0.979 62 Q CA -0.408 55.401 55.803 0.011 0.000 0.955 62 Q CB 0.224 29.002 28.738 0.067 0.000 1.298 62 Q HN 0.579 nan 8.270 nan 0.000 0.432 63 R N -0.549 119.922 120.500 -0.048 0.000 2.607 63 R HA 0.541 4.881 4.340 0.000 0.000 0.261 63 R C -0.280 175.935 176.300 -0.141 0.000 1.051 63 R CA -0.691 55.398 56.100 -0.018 0.000 1.110 63 R CB 0.520 30.851 30.300 0.051 0.000 1.158 63 R HN 0.592 nan 8.270 nan 0.000 0.543 64 Y N -0.935 119.324 120.300 -0.068 0.000 2.442 64 Y HA 0.209 4.759 4.550 0.000 0.000 0.250 64 Y C 0.023 175.742 175.900 -0.302 0.000 1.113 64 Y CA 0.159 58.142 58.100 -0.196 0.000 1.273 64 Y CB 0.401 38.683 38.460 -0.297 0.000 1.138 64 Y HN 0.407 nan 8.280 nan 0.000 0.522 65 Y N -0.545 119.839 120.300 0.141 0.000 2.631 65 Y HA 0.682 5.232 4.550 0.000 0.000 0.328 65 Y C 0.704 176.631 175.900 0.046 0.000 1.118 65 Y CA -1.890 56.261 58.100 0.085 0.000 1.206 65 Y CB 1.051 39.565 38.460 0.090 0.000 1.337 65 Y HN -0.184 nan 8.280 nan 0.000 0.515 66 G N -0.972 107.973 108.800 0.242 0.000 2.470 66 G HA2 0.480 4.440 3.960 0.000 0.000 0.320 66 G HA3 0.480 4.440 3.960 0.000 0.000 0.320 66 G C 0.148 175.099 174.900 0.084 0.000 1.245 66 G CA -0.362 44.810 45.100 0.119 0.000 0.935 66 G HN 1.219 nan 8.290 nan 0.000 0.476 67 G N 1.032 109.857 108.800 0.042 0.000 2.155 67 G HA2 -0.095 3.865 3.960 0.000 0.000 0.135 67 G HA3 -0.095 3.865 3.960 0.000 0.000 0.135 67 G C 0.796 175.695 174.900 -0.002 0.000 1.023 67 G CA 0.771 45.877 45.100 0.010 0.000 0.688 67 G HN 1.639 nan 8.290 nan 0.000 0.499 68 T N -2.265 112.292 114.554 0.006 0.000 3.188 68 T HA 0.330 4.680 4.350 0.000 0.000 0.250 68 T C 1.411 176.085 174.700 -0.044 0.000 1.077 68 T CA 0.957 63.062 62.100 0.008 0.000 0.967 68 T CB 0.592 69.488 68.868 0.047 0.000 1.006 68 T HN 0.477 nan 8.240 nan 0.000 0.552 69 E N 1.123 121.240 120.200 -0.138 0.000 2.086 69 E HA -0.314 4.036 4.350 0.000 0.000 0.200 69 E C 1.662 178.145 176.600 -0.195 0.000 1.012 69 E CA 1.750 58.020 56.400 -0.217 0.000 0.812 69 E CB -0.121 29.354 29.700 -0.376 0.000 0.743 69 E HN 0.701 nan 8.360 nan 0.000 0.453 70 H N -0.724 118.360 119.070 0.023 0.000 2.415 70 H HA -0.023 4.533 4.556 0.000 0.000 0.297 70 H C 2.166 177.508 175.328 0.023 0.000 1.048 70 H CA 0.857 56.917 56.048 0.020 0.000 1.365 70 H CB -0.069 29.703 29.762 0.016 0.000 1.421 70 H HN 0.213 nan 8.280 nan 0.000 0.533 71 I N 1.452 122.093 120.570 0.118 0.000 2.493 71 I HA -0.182 3.988 4.170 0.000 0.000 0.254 71 I C 1.816 177.970 176.117 0.062 0.000 1.160 71 I CA 0.974 62.322 61.300 0.080 0.000 1.445 71 I CB -0.276 37.760 38.000 0.059 0.000 1.086 71 I HN 0.085 nan 8.210 nan 0.000 0.433 72 D N 0.656 121.087 120.400 0.050 0.000 2.117 72 D HA -0.156 4.484 4.640 0.000 0.000 0.198 72 D C 2.324 178.656 176.300 0.053 0.000 0.982 72 D CA 1.587 55.615 54.000 0.046 0.000 0.828 72 D CB -0.142 40.675 40.800 0.029 0.000 0.967 72 D HN 0.497 nan 8.370 nan 0.000 0.464 73 E N 0.961 121.199 120.200 0.063 0.000 2.153 73 E HA -0.127 4.223 4.350 0.000 0.000 0.194 73 E C 1.986 178.621 176.600 0.059 0.000 0.988 73 E CA 0.812 57.252 56.400 0.066 0.000 0.811 73 E CB -0.789 28.966 29.700 0.093 0.000 0.746 73 E HN 0.202 nan 8.360 nan 0.000 0.466 74 L N 0.598 121.859 121.223 0.064 0.000 2.007 74 L HA -0.000 4.340 4.340 0.000 0.000 0.205 74 L C 2.595 179.490 176.870 0.041 0.000 1.073 74 L CA 2.819 57.689 54.840 0.050 0.000 0.744 74 L CB -0.327 41.763 42.059 0.052 0.000 0.898 74 L HN 0.474 nan 8.230 nan 0.000 0.435 75 E N -1.305 118.922 120.200 0.046 0.000 2.110 75 E HA -0.224 4.126 4.350 0.000 0.000 0.193 75 E C 1.865 178.493 176.600 0.046 0.000 0.988 75 E CA 1.837 58.264 56.400 0.045 0.000 0.804 75 E CB -0.145 29.590 29.700 0.057 0.000 0.745 75 E HN 0.559 nan 8.360 nan 0.000 0.458 76 T N 1.231 115.815 114.554 0.049 0.000 2.708 76 T HA -0.152 4.198 4.350 0.000 0.000 0.266 76 T C 1.732 176.452 174.700 0.034 0.000 1.037 76 T CA 1.184 63.311 62.100 0.045 0.000 1.146 76 T CB -0.333 68.562 68.868 0.045 0.000 0.865 76 T HN 0.183 nan 8.240 nan 0.000 0.435 77 L N 1.013 122.255 121.223 0.033 0.000 2.012 77 L HA -0.082 4.258 4.340 0.000 0.000 0.210 77 L C 2.634 179.516 176.870 0.020 0.000 1.073 77 L CA 1.646 56.501 54.840 0.026 0.000 0.748 77 L CB -1.215 40.859 42.059 0.025 0.000 0.891 77 L HN 0.379 nan 8.230 nan 0.000 0.431 78 C N -0.252 119.059 119.300 0.019 0.000 2.413 78 C HA -0.188 4.272 4.460 0.000 0.000 0.277 78 C C 2.755 177.747 174.990 0.004 0.000 1.265 78 C CA 1.397 60.421 59.018 0.010 0.000 1.752 78 C CB -0.909 26.834 27.740 0.006 0.000 1.998 78 C HN 0.722 nan 8.230 nan 0.000 0.489 79 Q N 0.077 119.879 119.800 0.003 0.000 2.119 79 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 79 Q C 2.311 178.320 176.000 0.016 0.000 0.972 79 Q CA 1.483 57.279 55.803 -0.012 0.000 0.847 79 Q CB -0.229 28.507 28.738 -0.004 0.000 0.903 79 Q HN 0.690 nan 8.270 nan 0.000 0.433 80 K N 1.261 121.676 120.400 0.024 0.000 2.002 80 K HA -0.168 4.152 4.320 0.000 0.000 0.209 80 K C 2.056 178.679 176.600 0.039 0.000 1.048 80 K CA 1.261 57.567 56.287 0.031 0.000 0.930 80 K CB 0.061 32.576 32.500 0.025 0.000 0.714 80 K HN 0.056 nan 8.250 nan 0.000 0.438 81 R N -0.051 120.468 120.500 0.032 0.000 2.120 81 R HA -0.100 4.240 4.340 0.000 0.000 0.234 81 R C 2.379 178.725 176.300 0.077 0.000 1.123 81 R CA 1.114 57.233 56.100 0.032 0.000 0.975 81 R CB -0.311 29.997 30.300 0.012 0.000 0.866 81 R HN 0.267 nan 8.270 nan 0.000 0.446 82 A N 1.384 124.267 122.820 0.104 0.000 1.877 82 A HA -0.111 4.209 4.320 0.000 0.000 0.216 82 A C 2.176 179.986 177.584 0.377 0.000 1.186 82 A CA 1.085 53.262 52.037 0.234 0.000 0.620 82 A CB -0.511 18.533 19.000 0.073 0.000 0.822 82 A HN 0.159 nan 8.150 nan 0.000 0.443 83 L N -1.015 120.358 121.223 0.250 0.000 2.093 83 L HA -0.224 4.116 4.340 0.000 0.000 0.208 83 L C 2.896 179.828 176.870 0.104 0.000 1.085 83 L CA 1.743 56.705 54.840 0.202 0.000 0.755 83 L CB -0.595 41.539 42.059 0.126 0.000 0.904 83 L HN 0.584 nan 8.230 nan 0.000 0.435 84 Q N 0.202 120.047 119.800 0.075 0.000 2.020 84 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 84 Q C 2.368 178.357 176.000 -0.019 0.000 0.982 84 Q CA 1.884 57.699 55.803 0.019 0.000 0.838 84 Q CB -0.142 28.601 28.738 0.008 0.000 0.899 84 Q HN 0.488 nan 8.270 nan 0.000 0.423 85 A N -0.207 122.604 122.820 -0.015 0.000 1.997 85 A HA -0.210 4.110 4.320 0.000 0.000 0.221 85 A C 1.129 178.490 177.584 -0.371 0.000 1.172 85 A CA 1.598 53.533 52.037 -0.170 0.000 0.645 85 A CB -0.733 18.177 19.000 -0.151 0.000 0.813 85 A HN 0.599 nan 8.150 nan 0.000 0.454 86 Y N -0.664 119.535 120.300 -0.168 0.000 2.571 86 Y HA 0.401 4.951 4.550 0.000 0.000 0.275 86 Y C 1.587 177.337 175.900 -0.250 0.000 1.179 86 Y CA -0.268 57.670 58.100 -0.269 0.000 1.242 86 Y CB -0.297 37.862 38.460 -0.502 0.000 1.126 86 Y HN 0.396 nan 8.280 nan 0.000 0.524 87 G N 1.340 110.085 108.800 -0.092 0.000 2.366 87 G HA2 -0.281 3.679 3.960 0.000 0.000 0.299 87 G HA3 -0.281 3.679 3.960 0.000 0.000 0.299 87 G C -0.070 174.781 174.900 -0.083 0.000 1.020 87 G CA 0.348 45.401 45.100 -0.078 0.000 1.026 87 G HN 0.350 nan 8.290 nan 0.000 0.512 88 L N -2.169 119.004 121.223 -0.084 0.000 2.492 88 L HA 0.570 4.910 4.340 0.000 0.000 0.263 88 L C 2.172 179.069 176.870 0.046 0.000 1.062 88 L CA -0.734 54.057 54.840 -0.082 0.000 0.817 88 L CB 0.955 42.866 42.059 -0.248 0.000 1.441 88 L HN 0.348 nan 8.230 nan 0.000 0.493 89 C N -1.855 117.418 119.300 -0.044 0.000 5.861 89 C HA -0.225 4.235 4.460 0.000 0.000 0.325 89 C C 0.302 175.052 174.990 -0.400 0.000 2.404 89 C CA 0.535 59.430 59.018 -0.204 0.000 2.167 89 C CB -2.081 25.589 27.740 -0.116 0.000 3.197 89 C HN 0.825 nan 8.230 nan 0.000 0.285 90 W N -1.683 119.563 121.300 -0.091 0.000 3.021 90 W HA 0.708 5.368 4.660 0.000 0.000 0.337 90 W C -0.181 176.224 176.519 -0.189 0.000 1.171 90 W CA -0.077 57.191 57.345 -0.127 0.000 1.060 90 W CB 0.778 30.181 29.460 -0.094 0.000 1.472 90 W HN 0.062 nan 8.180 nan 0.000 0.594 91 V N 1.621 121.170 119.914 -0.608 0.000 3.088 91 V HA 0.310 4.430 4.120 0.000 0.000 0.272 91 V C -1.930 174.094 176.094 -0.116 0.000 1.611 91 V CA -0.825 61.177 62.300 -0.497 0.000 0.990 91 V CB 1.848 33.294 31.823 -0.627 0.000 1.234 91 V HN 0.564 nan 8.190 nan 0.000 0.453 92 N N 3.754 122.432 118.700 -0.037 0.000 2.392 92 N HA 0.466 5.206 4.740 0.000 0.000 0.283 92 N C 0.071 175.542 175.510 -0.066 0.000 1.003 92 N CA 0.244 53.323 53.050 0.048 0.000 0.892 92 N CB 2.069 40.633 38.487 0.130 0.000 1.193 92 N HN 0.976 nan 8.380 nan 0.000 0.487 93 V N 1.244 121.142 119.914 -0.025 0.000 3.319 93 V HA 0.266 4.386 4.120 0.000 0.000 0.317 93 V C 1.193 177.267 176.094 -0.035 0.000 1.411 93 V CA 0.132 62.396 62.300 -0.060 0.000 1.112 93 V CB -0.023 31.765 31.823 -0.058 0.000 1.031 93 V HN 0.564 nan 8.190 nan 0.000 0.448 94 Q N 0.591 120.378 119.800 -0.023 0.000 2.424 94 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 94 Q C -1.653 174.226 176.000 -0.201 0.000 0.933 94 Q CA -0.560 55.190 55.803 -0.088 0.000 0.929 94 Q CB -0.649 28.034 28.738 -0.093 0.000 1.037 94 Q HN 0.548 nan 8.270 nan 0.000 0.511 95 P HA -0.143 nan 4.420 nan 0.000 0.262 95 P C -0.415 176.813 177.300 -0.121 0.000 1.182 95 P CA 0.916 63.900 63.100 -0.194 0.000 0.761 95 P CB 0.158 31.808 31.700 -0.083 0.000 0.795 96 Y N 0.314 120.547 120.300 -0.111 0.000 2.274 96 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 96 Y C 1.595 177.458 175.900 -0.063 0.000 1.145 96 Y CA 0.555 58.554 58.100 -0.168 0.000 1.203 96 Y CB 0.242 38.576 38.460 -0.210 0.000 0.984 96 Y HN 0.364 nan 8.280 nan 0.000 0.533 97 S N -2.440 113.342 115.700 0.137 0.000 2.800 97 S HA 0.429 4.899 4.470 0.000 0.000 0.293 97 S C 0.921 175.592 174.600 0.119 0.000 1.209 97 S CA -0.222 58.062 58.200 0.139 0.000 0.884 97 S CB 0.491 63.772 63.200 0.136 0.000 1.244 97 S HN 0.192 nan 8.310 nan 0.000 0.540 98 G N 1.219 110.105 108.800 0.143 0.000 2.404 98 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 98 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 98 G C 1.376 176.301 174.900 0.042 0.000 1.189 98 G CA 1.316 46.450 45.100 0.057 0.000 0.789 98 G HN 0.603 nan 8.290 nan 0.000 0.533 99 S N 1.773 117.526 115.700 0.089 0.000 2.382 99 S HA -0.066 4.404 4.470 0.000 0.000 0.228 99 S C 0.009 174.697 174.600 0.147 0.000 1.027 99 S CA 1.515 59.799 58.200 0.140 0.000 0.991 99 S CB -0.845 62.469 63.200 0.190 0.000 0.823 99 S HN 0.305 nan 8.310 nan 0.000 0.469 100 P HA 0.058 nan 4.420 nan 0.000 0.217 100 P C 1.476 178.821 177.300 0.075 0.000 1.151 100 P CA 1.204 64.368 63.100 0.106 0.000 0.828 100 P CB -0.087 31.660 31.700 0.079 0.000 0.788 101 A N -0.149 122.686 122.820 0.026 0.000 1.877 101 A HA -0.230 4.090 4.320 0.000 0.000 0.216 101 A C 2.149 179.679 177.584 -0.089 0.000 1.186 101 A CA 1.909 53.932 52.037 -0.024 0.000 0.620 101 A CB -1.474 17.511 19.000 -0.025 0.000 0.822 101 A HN 0.112 nan 8.150 nan 0.000 0.443 102 N N -0.842 117.789 118.700 -0.114 0.000 2.058 102 N HA -0.144 4.596 4.740 0.000 0.000 0.191 102 N C 1.426 176.523 175.510 -0.689 0.000 1.037 102 N CA 1.527 54.336 53.050 -0.402 0.000 0.848 102 N CB -0.711 37.662 38.487 -0.191 0.000 1.021 102 N HN 0.494 nan 8.380 nan 0.000 0.422 103 F N 1.483 121.283 119.950 -0.250 0.000 2.202 103 F HA -0.159 4.368 4.527 0.000 0.000 0.301 103 F C 2.120 177.910 175.800 -0.017 0.000 1.082 103 F CA 1.174 59.187 58.000 0.022 0.000 1.313 103 F CB -0.097 39.008 39.000 0.175 0.000 1.024 103 F HN 0.055 nan 8.300 nan 0.000 0.495 104 A N -0.744 122.121 122.820 0.075 0.000 1.897 104 A HA -0.090 4.230 4.320 0.000 0.000 0.215 104 A C 2.264 179.796 177.584 -0.086 0.000 1.181 104 A CA 1.633 53.699 52.037 0.048 0.000 0.620 104 A CB -1.195 17.826 19.000 0.034 0.000 0.821 104 A HN 0.203 nan 8.150 nan 0.000 0.443 105 V N -0.912 118.867 119.914 -0.225 0.000 2.427 105 V HA -0.246 3.874 4.120 0.000 0.000 0.248 105 V C 2.398 178.370 176.094 -0.202 0.000 1.051 105 V CA 1.731 63.892 62.300 -0.232 0.000 1.048 105 V CB -1.054 30.601 31.823 -0.280 0.000 0.666 105 V HN 0.650 nan 8.190 nan 0.000 0.456 106 Y N 0.666 120.806 120.300 -0.267 0.000 2.200 106 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 106 Y C 2.804 178.544 175.900 -0.267 0.000 1.137 106 Y CA 1.409 59.208 58.100 -0.502 0.000 1.163 106 Y CB -1.641 36.140 38.460 -1.131 0.000 0.988 106 Y HN 0.193 nan 8.280 nan 0.000 0.518 107 T N -0.054 114.513 114.554 0.021 0.000 2.821 107 T HA -0.132 4.218 4.350 0.000 0.000 0.267 107 T C 2.208 176.961 174.700 0.088 0.000 1.046 107 T CA 1.340 63.529 62.100 0.148 0.000 1.139 107 T CB -0.502 68.449 68.868 0.138 0.000 0.871 107 T HN 0.418 nan 8.240 nan 0.000 0.454 108 A N 0.807 123.640 122.820 0.021 0.000 1.929 108 A HA 0.164 4.484 4.320 0.000 0.000 0.216 108 A C 2.095 179.673 177.584 -0.011 0.000 1.176 108 A CA 0.981 53.011 52.037 -0.011 0.000 0.628 108 A CB -0.392 18.571 19.000 -0.063 0.000 0.816 108 A HN 0.491 nan 8.150 nan 0.000 0.444 109 L N -1.115 120.101 121.223 -0.011 0.000 2.575 109 L HA 0.191 4.531 4.340 0.000 0.000 0.228 109 L C -0.452 176.493 176.870 0.125 0.000 1.075 109 L CA 0.033 54.887 54.840 0.024 0.000 0.867 109 L CB 0.520 42.513 42.059 -0.110 0.000 1.097 109 L HN 0.036 nan 8.230 nan 0.000 0.485 110 V N 0.775 120.763 119.914 0.123 0.000 2.349 110 V HA 0.196 4.316 4.120 0.000 0.000 0.284 110 V C 0.610 176.867 176.094 0.272 0.000 1.014 110 V CA -0.566 61.836 62.300 0.169 0.000 0.826 110 V CB 1.410 33.285 31.823 0.087 0.000 1.009 110 V HN 0.099 nan 8.190 nan 0.000 0.431 111 E N 2.705 123.008 120.200 0.172 0.000 1.984 111 E HA -0.184 4.166 4.350 0.000 0.000 0.203 111 E C 1.420 178.075 176.600 0.091 0.000 0.998 111 E CA 1.412 57.882 56.400 0.117 0.000 0.865 111 E CB -0.311 29.428 29.700 0.066 0.000 0.806 111 E HN 0.790 nan 8.360 nan 0.000 0.504 112 H N -0.012 118.967 119.070 -0.151 0.000 3.232 112 H HA -0.190 4.366 4.556 0.000 0.000 0.304 112 H C 1.057 176.419 175.328 0.056 0.000 0.978 112 H CA 1.018 57.053 56.048 -0.022 0.000 1.218 112 H CB -1.935 27.805 29.762 -0.036 0.000 1.356 112 H HN 0.272 nan 8.280 nan 0.000 0.329 116 I N 1.903 122.605 120.570 0.221 0.000 2.569 116 I HA 0.750 4.920 4.170 0.000 0.000 0.296 116 I C -0.227 176.002 176.117 0.187 0.000 1.028 116 I CA -0.807 60.555 61.300 0.102 0.000 1.082 116 I CB 1.975 39.862 38.000 -0.190 0.000 1.264 116 I HN 0.587 nan 8.210 nan 0.000 0.429 117 M N 4.519 124.210 119.600 0.152 0.000 2.253 117 M HA 0.739 5.219 4.480 0.000 0.000 0.314 117 M C 0.130 176.494 176.300 0.107 0.000 1.019 117 M CA -0.548 54.833 55.300 0.135 0.000 0.932 117 M CB 1.984 34.719 32.600 0.226 0.000 1.606 117 M HN 1.013 nan 8.290 nan 0.000 0.430 118 G N 2.029 110.761 108.800 -0.114 0.000 2.690 118 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 118 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 118 G C -1.958 172.370 174.900 -0.953 0.000 1.403 118 G CA -0.857 44.018 45.100 -0.375 0.000 0.864 118 G HN 0.602 nan 8.290 nan 0.000 0.480 119 L N 1.063 121.603 121.223 -1.139 0.000 2.578 119 L HA 0.221 4.561 4.340 0.000 0.000 0.279 119 L C 0.390 176.996 176.870 -0.440 0.000 1.227 119 L CA -0.367 53.899 54.840 -0.956 0.000 0.900 119 L CB 0.310 42.071 42.059 -0.496 0.000 1.144 119 L HN 0.528 nan 8.230 nan 0.000 0.496 120 D N 3.202 123.387 120.400 -0.357 0.000 2.472 120 D HA 0.094 4.734 4.640 0.000 0.000 0.237 120 D C 1.249 177.464 176.300 -0.141 0.000 1.141 120 D CA 0.731 54.614 54.000 -0.196 0.000 0.875 120 D CB 1.116 41.830 40.800 -0.143 0.000 1.192 120 D HN 0.551 nan 8.370 nan 0.000 0.450 121 L N 4.637 125.798 121.223 -0.103 0.000 1.989 121 L HA -0.036 4.304 4.340 0.000 0.000 0.211 121 L C -0.060 176.767 176.870 -0.071 0.000 1.071 121 L CA 1.710 56.498 54.840 -0.087 0.000 0.749 121 L CB -2.708 39.300 42.059 -0.085 0.000 0.890 121 L HN 0.556 nan 8.230 nan 0.000 0.431 122 P HA -0.090 nan 4.420 nan 0.000 0.224 122 P C 0.087 177.364 177.300 -0.038 0.000 1.142 122 P CA 1.457 64.531 63.100 -0.044 0.000 0.778 122 P CB -0.204 31.473 31.700 -0.038 0.000 0.764 123 D N -2.232 118.135 120.400 -0.054 0.000 2.388 123 D HA 0.282 4.922 4.640 0.000 0.000 0.221 123 D C 1.382 177.659 176.300 -0.039 0.000 1.133 123 D CA 0.319 54.294 54.000 -0.042 0.000 0.831 123 D CB -0.240 40.522 40.800 -0.064 0.000 0.962 123 D HN 0.069 nan 8.370 nan 0.000 0.502 124 G N -0.193 108.582 108.800 -0.042 0.000 2.148 124 G HA2 -0.125 3.835 3.960 0.000 0.000 0.203 124 G HA3 -0.125 3.835 3.960 0.000 0.000 0.203 124 G C 0.713 175.584 174.900 -0.048 0.000 0.993 124 G CA -0.300 44.781 45.100 -0.031 0.000 0.661 124 G HN 0.573 nan 8.290 nan 0.000 0.518 125 G N -1.022 107.738 108.800 -0.066 0.000 2.562 125 G HA2 0.537 4.497 3.960 0.000 0.000 0.275 125 G HA3 0.537 4.497 3.960 0.000 0.000 0.275 125 G C -0.356 174.509 174.900 -0.058 0.000 1.196 125 G CA -0.117 44.968 45.100 -0.025 0.000 0.908 125 G HN 0.466 nan 8.290 nan 0.000 0.524 126 H N 0.359 119.255 119.070 -0.290 0.000 2.479 126 H HA 0.252 4.808 4.556 0.000 0.000 0.335 126 H C 1.369 176.537 175.328 -0.267 0.000 1.142 126 H CA -0.690 55.131 56.048 -0.378 0.000 1.234 126 H CB 1.632 31.009 29.762 -0.642 0.000 1.503 126 H HN 0.283 nan 8.280 nan 0.000 0.510 127 L N 2.025 122.869 121.223 -0.631 0.000 2.021 127 L HA -0.251 4.089 4.340 0.000 0.000 0.215 127 L C 2.500 179.393 176.870 0.038 0.000 1.074 127 L CA 2.222 56.906 54.840 -0.260 0.000 0.760 127 L CB -0.837 41.045 42.059 -0.295 0.000 0.889 127 L HN 0.715 nan 8.230 nan 0.000 0.433 128 T N -4.513 110.224 114.554 0.305 0.000 3.139 128 T HA -0.177 4.173 4.350 0.000 0.000 0.267 128 T C 1.056 176.057 174.700 0.502 0.000 1.164 128 T CA 0.940 63.306 62.100 0.443 0.000 1.075 128 T CB -0.734 68.428 68.868 0.490 0.000 0.904 128 T HN 0.535 nan 8.240 nan 0.000 0.540 129 H N 0.840 120.050 119.070 0.233 0.000 2.505 129 H HA 0.488 5.044 4.556 0.000 0.000 0.289 129 H C 1.183 176.501 175.328 -0.016 0.000 1.052 129 H CA -0.487 55.626 56.048 0.109 0.000 1.156 129 H CB 0.128 29.930 29.762 0.067 0.000 1.507 129 H HN 0.618 nan 8.280 nan 0.000 0.548 130 G N -0.023 108.845 108.800 0.112 0.000 2.785 130 G HA2 0.144 4.104 3.960 0.000 0.000 0.686 130 G HA3 0.144 4.104 3.960 0.000 0.000 0.686 130 G C -0.937 173.976 174.900 0.023 0.000 1.155 130 G CA -0.481 44.643 45.100 0.041 0.000 0.760 130 G HN 0.456 nan 8.290 nan 0.000 0.624 131 F N 1.558 121.520 119.950 0.020 0.000 2.688 131 F HA 0.840 5.367 4.527 0.000 0.000 0.332 131 F C -0.130 175.675 175.800 0.008 0.000 1.131 131 F CA -0.037 57.960 58.000 -0.005 0.000 1.113 131 F CB 0.711 39.698 39.000 -0.021 0.000 1.359 131 F HN 1.668 nan 8.300 nan 0.000 0.551 132 M N 2.007 121.606 119.600 -0.001 0.000 2.924 132 M HA 0.837 5.317 4.480 0.000 0.000 0.271 132 M C 0.071 176.370 176.300 -0.002 0.000 1.280 132 M CA -0.171 55.134 55.300 0.009 0.000 0.813 132 M CB 2.036 34.650 32.600 0.023 0.000 1.658 132 M HN 1.155 nan 8.290 nan 0.000 0.467 133 T N -3.239 111.318 114.554 0.005 0.000 3.168 133 T HA 0.422 4.772 4.350 0.000 0.000 0.261 133 T C -0.068 174.636 174.700 0.006 0.000 0.931 133 T CA -0.235 61.865 62.100 0.000 0.000 0.949 133 T CB 0.336 69.204 68.868 0.000 0.000 1.229 133 T HN 0.713 nan 8.240 nan 0.000 0.504 134 K N 1.999 122.419 120.400 0.033 0.000 2.613 134 K HA 0.524 4.844 4.320 0.000 0.000 0.248 134 K C 1.038 177.662 176.600 0.039 0.000 0.959 134 K CA -0.471 55.840 56.287 0.039 0.000 0.855 134 K CB 2.520 35.053 32.500 0.056 0.000 1.143 134 K HN 0.298 nan 8.250 nan 0.000 0.437 135 I N -1.127 119.460 120.570 0.028 0.000 2.076 135 I HA -0.183 3.987 4.170 0.000 0.000 0.237 135 I C 1.117 177.260 176.117 0.043 0.000 1.059 135 I CA 1.093 62.409 61.300 0.025 0.000 1.317 135 I CB -0.204 37.801 38.000 0.007 0.000 1.037 135 I HN 0.366 nan 8.210 nan 0.000 0.398 136 S N 1.088 116.821 115.700 0.055 0.000 2.565 136 S HA 0.511 4.981 4.470 0.000 0.000 0.276 136 S C 0.831 175.519 174.600 0.147 0.000 1.326 136 S CA -0.188 58.069 58.200 0.094 0.000 1.045 136 S CB 1.054 64.312 63.200 0.096 0.000 0.918 136 S HN 0.519 nan 8.310 nan 0.000 0.505 137 A N 4.304 127.239 122.820 0.191 0.000 2.253 137 A HA 0.173 4.493 4.320 0.000 0.000 0.225 137 A C 1.708 179.566 177.584 0.456 0.000 1.521 137 A CA 0.963 53.163 52.037 0.272 0.000 1.494 137 A CB -1.726 17.405 19.000 0.219 0.000 0.804 137 A HN 1.557 nan 8.150 nan 0.000 0.614 138 S N -1.070 114.752 115.700 0.205 0.000 2.467 138 S HA -0.273 4.197 4.470 0.000 0.000 0.339 138 S C 1.004 175.692 174.600 0.146 0.000 1.344 138 S CA 2.151 60.440 58.200 0.148 0.000 1.169 138 S CB -0.982 62.275 63.200 0.096 0.000 0.926 138 S HN 0.699 nan 8.310 nan 0.000 0.678 139 I N 0.823 121.490 120.570 0.162 0.000 3.855 139 I HA 0.206 4.376 4.170 0.000 0.000 0.327 139 I C 0.532 176.670 176.117 0.035 0.000 1.359 139 I CA -0.504 60.859 61.300 0.105 0.000 1.142 139 I CB -0.306 37.755 38.000 0.101 0.000 1.041 139 I HN 0.173 nan 8.210 nan 0.000 0.403 140 F N 1.904 121.829 119.950 -0.043 0.000 1.831 140 F HA -0.269 4.258 4.527 0.000 0.000 0.161 140 F C 1.191 177.011 175.800 0.035 0.000 0.490 140 F CA 0.929 58.898 58.000 -0.052 0.000 0.682 140 F CB 0.032 38.949 39.000 -0.138 0.000 0.770 140 F HN 0.150 nan 8.300 nan 0.000 0.655 141 E N 0.995 121.361 120.200 0.276 0.000 2.035 141 E HA 0.248 4.598 4.350 0.000 0.000 0.271 141 E C -0.503 176.300 176.600 0.337 0.000 0.953 141 E CA -0.348 56.208 56.400 0.261 0.000 0.777 141 E CB 1.258 31.088 29.700 0.216 0.000 1.104 141 E HN 0.477 nan 8.360 nan 0.000 0.408 142 S N 2.717 118.565 115.700 0.246 0.000 2.509 142 S HA 0.725 5.195 4.470 0.000 0.000 0.297 142 S C 0.017 174.625 174.600 0.013 0.000 1.118 142 S CA -0.871 57.425 58.200 0.160 0.000 1.074 142 S CB 1.723 64.948 63.200 0.042 0.000 1.038 142 S HN 0.477 nan 8.310 nan 0.000 0.498 143 M N 2.923 122.376 119.600 -0.244 0.000 2.326 143 M HA 0.650 5.130 4.480 0.000 0.000 0.292 143 M C -0.796 175.299 176.300 -0.341 0.000 1.081 143 M CA -0.560 54.423 55.300 -0.528 0.000 0.919 143 M CB 1.967 33.714 32.600 -1.422 0.000 1.634 143 M HN 1.005 nan 8.290 nan 0.000 0.451 144 A N 3.357 126.030 122.820 -0.245 0.000 2.279 144 A HA 0.737 5.057 4.320 0.000 0.000 0.303 144 A C -1.548 175.948 177.584 -0.146 0.000 1.108 144 A CA -0.391 51.511 52.037 -0.226 0.000 0.830 144 A CB 0.496 19.369 19.000 -0.211 0.000 1.106 144 A HN 0.832 nan 8.150 nan 0.000 0.493 145 Y N -0.760 119.454 120.300 -0.142 0.000 2.429 145 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 145 Y C -0.187 175.632 175.900 -0.135 0.000 1.004 145 Y CA -1.171 56.843 58.100 -0.144 0.000 1.075 145 Y CB 1.061 39.425 38.460 -0.160 0.000 1.214 145 Y HN 0.602 nan 8.280 nan 0.000 0.455 146 K N 2.195 122.632 120.400 0.061 0.000 2.210 146 K HA 0.708 5.028 4.320 0.000 0.000 0.236 146 K C -0.731 175.889 176.600 0.034 0.000 1.016 146 K CA -1.243 55.046 56.287 0.003 0.000 0.913 146 K CB 2.148 34.642 32.500 -0.010 0.000 1.141 146 K HN 0.684 nan 8.250 nan 0.000 0.462 147 V N -1.094 118.831 119.914 0.018 0.000 2.713 147 V HA 0.317 4.437 4.120 0.000 0.000 0.307 147 V C 0.444 176.579 176.094 0.069 0.000 1.052 147 V CA -0.991 61.343 62.300 0.056 0.000 0.967 147 V CB 1.508 33.381 31.823 0.083 0.000 1.019 147 V HN 0.755 nan 8.190 nan 0.000 0.459 148 N N 2.048 120.812 118.700 0.107 0.000 2.256 148 N HA -0.091 4.649 4.740 0.000 0.000 0.252 148 N C 0.686 176.244 175.510 0.079 0.000 1.274 148 N CA 1.299 54.406 53.050 0.095 0.000 0.872 148 N CB -0.209 38.355 38.487 0.129 0.000 0.982 148 N HN 0.990 nan 8.380 nan 0.000 0.445 149 D N -2.031 118.402 120.400 0.056 0.000 3.224 149 D HA -0.247 4.393 4.640 0.000 0.000 0.190 149 D C 0.844 177.193 176.300 0.081 0.000 1.260 149 D CA 1.804 55.837 54.000 0.056 0.000 0.787 149 D CB -0.830 39.998 40.800 0.046 0.000 0.914 149 D HN 0.703 nan 8.370 nan 0.000 0.380 150 T N -7.171 107.453 114.554 0.118 0.000 3.073 150 T HA 0.403 4.753 4.350 0.000 0.000 0.264 150 T C 1.611 176.407 174.700 0.159 0.000 0.893 150 T CA 0.409 62.630 62.100 0.202 0.000 0.863 150 T CB 0.494 69.552 68.868 0.316 0.000 1.247 150 T HN 0.551 nan 8.240 nan 0.000 0.546 151 G N 0.938 109.785 108.800 0.079 0.000 2.168 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 151 G C -0.182 174.684 174.900 -0.056 0.000 0.977 151 G CA 0.465 45.549 45.100 -0.027 0.000 0.659 151 G HN 0.666 nan 8.290 nan 0.000 0.533 152 Y N -0.360 120.033 120.300 0.156 0.000 2.419 152 Y HA 0.646 5.196 4.550 0.000 0.000 0.328 152 Y C 1.365 177.401 175.900 0.227 0.000 1.162 152 Y CA -1.092 57.159 58.100 0.252 0.000 1.174 152 Y CB 0.884 39.452 38.460 0.179 0.000 1.228 152 Y HN 0.123 nan 8.280 nan 0.000 0.473 153 I N 2.347 123.169 120.570 0.420 0.000 2.648 153 I HA -0.075 4.095 4.170 0.000 0.000 0.284 153 I C 0.267 176.428 176.117 0.073 0.000 1.153 153 I CA 0.410 61.741 61.300 0.052 0.000 1.426 153 I CB 0.347 38.142 38.000 -0.342 0.000 1.381 153 I HN 0.556 nan 8.210 nan 0.000 0.571 154 D N 6.302 126.693 120.400 -0.016 0.000 2.631 154 D HA 0.056 4.696 4.640 0.000 0.000 0.227 154 D C 0.806 177.077 176.300 -0.048 0.000 1.146 154 D CA -0.153 53.868 54.000 0.034 0.000 1.009 154 D CB 0.120 40.939 40.800 0.031 0.000 1.057 154 D HN 0.325 nan 8.370 nan 0.000 0.509 155 Y N 0.420 120.686 120.300 -0.057 0.000 2.365 155 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 155 Y C 1.992 177.836 175.900 -0.093 0.000 1.162 155 Y CA 0.837 58.867 58.100 -0.117 0.000 1.260 155 Y CB 0.054 38.453 38.460 -0.101 0.000 0.976 155 Y HN 0.303 nan 8.280 nan 0.000 0.548 156 D N -0.509 119.943 120.400 0.087 0.000 2.120 156 D HA -0.105 4.535 4.640 0.000 0.000 0.202 156 D C 2.192 178.494 176.300 0.003 0.000 0.972 156 D CA 0.871 54.894 54.000 0.038 0.000 0.837 156 D CB -0.142 40.679 40.800 0.035 0.000 0.989 156 D HN 0.145 nan 8.370 nan 0.000 0.469 157 R N 0.883 121.379 120.500 -0.007 0.000 2.189 157 R HA -0.045 4.295 4.340 0.000 0.000 0.218 157 R C 1.991 178.266 176.300 -0.042 0.000 1.074 157 R CA 0.436 56.526 56.100 -0.017 0.000 0.991 157 R CB -0.633 29.663 30.300 -0.007 0.000 0.883 157 R HN 0.142 nan 8.270 nan 0.000 0.457 158 L N 0.457 121.625 121.223 -0.091 0.000 2.095 158 L HA 0.044 4.384 4.340 0.000 0.000 0.204 158 L C 2.013 178.827 176.870 -0.093 0.000 1.080 158 L CA 1.915 56.666 54.840 -0.149 0.000 0.759 158 L CB -0.665 41.154 42.059 -0.401 0.000 0.914 158 L HN 0.316 nan 8.230 nan 0.000 0.439 159 E N -0.442 119.719 120.200 -0.064 0.000 2.085 159 E HA -0.262 4.088 4.350 0.000 0.000 0.194 159 E C 1.936 178.523 176.600 -0.020 0.000 0.994 159 E CA 1.745 58.127 56.400 -0.029 0.000 0.801 159 E CB -0.035 29.661 29.700 -0.007 0.000 0.743 159 E HN 0.673 nan 8.360 nan 0.000 0.453 160 E N -0.052 120.137 120.200 -0.019 0.000 2.046 160 E HA -0.140 4.210 4.350 0.000 0.000 0.190 160 E C 1.980 178.567 176.600 -0.021 0.000 0.982 160 E CA 0.967 57.358 56.400 -0.016 0.000 0.800 160 E CB -0.085 29.608 29.700 -0.011 0.000 0.756 160 E HN 0.212 nan 8.360 nan 0.000 0.449 161 N N 0.916 119.602 118.700 -0.023 0.000 2.289 161 N HA -0.096 4.644 4.740 0.000 0.000 0.184 161 N C 1.498 177.008 175.510 -0.001 0.000 1.016 161 N CA 1.077 54.116 53.050 -0.019 0.000 0.872 161 N CB -0.239 38.230 38.487 -0.031 0.000 0.973 161 N HN 0.136 nan 8.380 nan 0.000 0.433 162 A N 0.671 123.490 122.820 -0.002 0.000 2.067 162 A HA -0.039 4.281 4.320 0.000 0.000 0.219 162 A C 2.098 179.651 177.584 -0.052 0.000 1.158 162 A CA 0.868 52.920 52.037 0.025 0.000 0.661 162 A CB -0.200 18.811 19.000 0.019 0.000 0.801 162 A HN 0.199 nan 8.150 nan 0.000 0.452 163 R N -0.803 119.649 120.500 -0.079 0.000 2.193 163 R HA 0.156 4.496 4.340 0.000 0.000 0.213 163 R C 1.560 177.673 176.300 -0.312 0.000 1.055 163 R CA 0.810 56.829 56.100 -0.135 0.000 0.995 163 R CB -0.193 30.077 30.300 -0.049 0.000 0.893 163 R HN 0.488 nan 8.270 nan 0.000 0.459 164 L N -1.330 119.761 121.223 -0.220 0.000 2.253 164 L HA 0.030 4.370 4.340 0.000 0.000 0.205 164 L C 1.868 178.598 176.870 -0.234 0.000 1.078 164 L CA 0.478 55.202 54.840 -0.193 0.000 0.805 164 L CB -0.171 41.870 42.059 -0.030 0.000 0.963 164 L HN 0.068 nan 8.230 nan 0.000 0.459 165 F N 0.025 119.795 119.950 -0.300 0.000 2.335 165 F HA 0.023 4.550 4.527 0.000 0.000 0.296 165 F C 0.804 176.556 175.800 -0.079 0.000 1.091 165 F CA 0.308 58.224 58.000 -0.139 0.000 1.399 165 F CB 0.087 39.055 39.000 -0.054 0.000 1.067 165 F HN 0.155 nan 8.300 nan 0.000 0.520 166 H N -0.293 118.787 119.070 0.018 0.000 2.827 166 H HA -0.102 4.454 4.556 0.000 0.000 0.330 166 H C -2.275 172.969 175.328 -0.141 0.000 1.236 166 H CA 0.368 56.369 56.048 -0.079 0.000 1.165 166 H CB -2.307 27.379 29.762 -0.127 0.000 1.532 166 H HN 0.227 nan 8.280 nan 0.000 0.434 167 P HA 0.161 nan 4.420 nan 0.000 0.271 167 P C 0.872 178.203 177.300 0.053 0.000 1.216 167 P CA 0.371 63.532 63.100 0.102 0.000 0.776 167 P CB 0.869 32.719 31.700 0.250 0.000 0.881 168 K N 2.699 123.123 120.400 0.040 0.000 2.323 168 K HA 0.163 4.483 4.320 0.000 0.000 0.197 168 K C 0.883 177.535 176.600 0.087 0.000 1.043 168 K CA 0.737 57.042 56.287 0.030 0.000 0.997 168 K CB -0.081 32.443 32.500 0.040 0.000 0.807 168 K HN 0.607 nan 8.250 nan 0.000 0.497 169 L N -0.283 121.015 121.223 0.123 0.000 2.482 169 L HA 0.651 4.991 4.340 0.000 0.000 0.263 169 L C -1.781 175.187 176.870 0.163 0.000 0.957 169 L CA -1.020 53.925 54.840 0.176 0.000 0.836 169 L CB 2.195 44.370 42.059 0.192 0.000 1.324 169 L HN 0.166 nan 8.230 nan 0.000 0.406 170 I N 4.958 125.638 120.570 0.184 0.000 2.465 170 I HA 0.424 4.594 4.170 0.000 0.000 0.291 170 I C -0.555 175.664 176.117 0.170 0.000 1.014 170 I CA -0.562 60.844 61.300 0.177 0.000 1.093 170 I CB 2.083 40.176 38.000 0.155 0.000 1.267 170 I HN 0.479 nan 8.210 nan 0.000 0.431 171 I N 5.244 125.893 120.570 0.131 0.000 2.365 171 I HA 0.433 4.603 4.170 0.000 0.000 0.291 171 I C 0.369 176.531 176.117 0.076 0.000 1.004 171 I CA -0.274 61.041 61.300 0.024 0.000 1.311 171 I CB 1.512 39.358 38.000 -0.257 0.000 1.401 171 I HN 0.610 nan 8.210 nan 0.000 0.491 172 A N 5.368 128.254 122.820 0.111 0.000 2.508 172 A HA 0.811 5.131 4.320 0.000 0.000 0.336 172 A C 0.011 177.712 177.584 0.194 0.000 1.360 172 A CA -0.352 51.799 52.037 0.191 0.000 0.841 172 A CB 0.260 19.485 19.000 0.375 0.000 1.136 172 A HN 0.910 nan 8.150 nan 0.000 0.489 173 G N 0.612 109.481 108.800 0.116 0.000 2.596 173 G HA2 0.610 4.570 3.960 0.000 0.000 0.296 173 G HA3 0.610 4.570 3.960 0.000 0.000 0.296 173 G C -0.759 174.283 174.900 0.236 0.000 1.513 173 G CA 0.198 45.418 45.100 0.199 0.000 0.851 173 G HN 1.220 nan 8.290 nan 0.000 0.548 174 T N -1.777 112.898 114.554 0.201 0.000 2.906 174 T HA 0.759 5.109 4.350 0.000 0.000 0.295 174 T C 0.509 175.229 174.700 0.034 0.000 1.075 174 T CA -0.122 62.047 62.100 0.116 0.000 1.005 174 T CB 2.072 70.990 68.868 0.084 0.000 1.136 174 T HN 0.462 nan 8.240 nan 0.000 0.498 175 S N -0.548 115.110 115.700 -0.069 0.000 2.539 175 S HA 0.254 4.724 4.470 0.000 0.000 0.226 175 S C 0.439 174.780 174.600 -0.432 0.000 1.054 175 S CA -0.223 57.818 58.200 -0.265 0.000 0.910 175 S CB 0.281 63.493 63.200 0.021 0.000 0.818 175 S HN 0.912 nan 8.310 nan 0.000 0.490 176 C N 1.971 121.166 119.300 -0.175 0.000 3.452 176 C HA 0.603 5.063 4.460 0.000 0.000 0.251 176 C C -1.739 173.270 174.990 0.032 0.000 1.160 176 C CA -0.474 58.478 59.018 -0.110 0.000 1.328 176 C CB -0.964 26.736 27.740 -0.067 0.000 1.819 176 C HN 0.479 nan 8.230 nan 0.000 0.543 177 Y N 3.050 123.264 120.300 -0.143 0.000 2.307 177 Y HA 0.385 4.935 4.550 0.000 0.000 0.323 177 Y C 0.848 176.692 175.900 -0.093 0.000 1.100 177 Y CA -0.031 58.006 58.100 -0.105 0.000 1.140 177 Y CB 1.775 40.198 38.460 -0.061 0.000 1.159 177 Y HN 0.504 nan 8.280 nan 0.000 0.436 178 S N 4.159 119.646 115.700 -0.356 0.000 2.607 178 S HA 0.232 4.702 4.470 0.000 0.000 0.224 178 S C 0.449 174.853 174.600 -0.326 0.000 0.969 178 S CA 0.069 58.092 58.200 -0.294 0.000 0.927 178 S CB -0.121 62.918 63.200 -0.269 0.000 0.772 178 S HN 0.449 nan 8.310 nan 0.000 0.533 179 R N 1.340 121.491 120.500 -0.583 0.000 2.902 179 R HA 0.485 4.825 4.340 0.000 0.000 0.258 179 R C -0.560 175.754 176.300 0.023 0.000 1.071 179 R CA -0.853 55.053 56.100 -0.323 0.000 1.024 179 R CB 0.126 30.151 30.300 -0.458 0.000 1.184 179 R HN 0.220 nan 8.270 nan 0.000 0.492 180 N N 0.265 119.028 118.700 0.105 0.000 2.525 180 N HA 0.258 4.998 4.740 0.000 0.000 0.271 180 N C -0.058 175.559 175.510 0.178 0.000 1.194 180 N CA -0.026 53.112 53.050 0.146 0.000 0.964 180 N CB 0.814 39.365 38.487 0.106 0.000 1.126 180 N HN 0.331 nan 8.380 nan 0.000 0.452 181 L N 0.366 121.594 121.223 0.008 0.000 2.357 181 L HA 0.337 4.677 4.340 0.000 0.000 0.273 181 L C 0.661 177.331 176.870 -0.334 0.000 1.080 181 L CA -0.808 53.950 54.840 -0.136 0.000 0.803 181 L CB 0.461 42.242 42.059 -0.464 0.000 1.174 181 L HN 0.513 nan 8.230 nan 0.000 0.443 182 D N 0.333 120.634 120.400 -0.166 0.000 2.517 182 D HA 0.167 4.807 4.640 0.000 0.000 0.220 182 D C 0.797 176.939 176.300 -0.263 0.000 1.158 182 D CA 0.142 53.954 54.000 -0.314 0.000 0.992 182 D CB 0.008 40.404 40.800 -0.673 0.000 1.058 182 D HN 0.580 nan 8.370 nan 0.000 0.516 183 Y N 1.284 121.498 120.300 -0.142 0.000 2.128 183 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 183 Y C 2.579 178.234 175.900 -0.408 0.000 1.154 183 Y CA 1.228 59.202 58.100 -0.209 0.000 1.149 183 Y CB -0.285 38.067 38.460 -0.180 0.000 0.976 183 Y HN 0.422 nan 8.280 nan 0.000 0.505 184 G N -0.013 108.400 108.800 -0.645 0.000 2.513 184 G HA2 -0.379 3.581 3.960 0.000 0.000 0.219 184 G HA3 -0.379 3.581 3.960 0.000 0.000 0.219 184 G C 1.655 176.488 174.900 -0.112 0.000 1.160 184 G CA 1.486 46.340 45.100 -0.411 0.000 0.767 184 G HN 0.233 nan 8.290 nan 0.000 0.571 185 R N 0.479 120.898 120.500 -0.136 0.000 2.075 185 R HA 0.152 4.492 4.340 0.000 0.000 0.232 185 R C 2.562 178.874 176.300 0.020 0.000 1.126 185 R CA 1.050 57.105 56.100 -0.075 0.000 0.963 185 R CB -0.852 29.335 30.300 -0.190 0.000 0.858 185 R HN 0.398 nan 8.270 nan 0.000 0.435 186 L N 0.238 121.495 121.223 0.057 0.000 2.131 186 L HA -0.110 4.230 4.340 0.000 0.000 0.210 186 L C 2.518 179.446 176.870 0.096 0.000 1.092 186 L CA 1.392 56.282 54.840 0.084 0.000 0.759 186 L CB -0.413 41.708 42.059 0.103 0.000 0.903 186 L HN 0.175 nan 8.230 nan 0.000 0.435 187 R N 1.309 121.870 120.500 0.101 0.000 2.073 187 R HA -0.131 4.209 4.340 0.000 0.000 0.229 187 R C 2.443 178.811 176.300 0.112 0.000 1.120 187 R CA 2.168 58.347 56.100 0.131 0.000 0.967 187 R CB -0.692 29.706 30.300 0.162 0.000 0.862 187 R HN 0.165 nan 8.270 nan 0.000 0.436 188 K N 0.761 121.208 120.400 0.080 0.000 2.209 188 K HA -0.002 4.318 4.320 0.000 0.000 0.204 188 K C 2.170 178.803 176.600 0.055 0.000 1.048 188 K CA 1.750 58.075 56.287 0.063 0.000 0.940 188 K CB -0.790 31.734 32.500 0.039 0.000 0.729 188 K HN 0.406 nan 8.250 nan 0.000 0.451 189 I N -0.096 120.505 120.570 0.052 0.000 2.480 189 I HA -0.069 4.101 4.170 0.000 0.000 0.251 189 I C 2.978 179.126 176.117 0.053 0.000 1.124 189 I CA 0.783 62.106 61.300 0.039 0.000 1.444 189 I CB -0.151 37.858 38.000 0.015 0.000 1.098 189 I HN 0.386 nan 8.210 nan 0.000 0.428 190 A N 1.072 123.943 122.820 0.084 0.000 1.845 190 A HA -0.240 4.080 4.320 0.000 0.000 0.215 190 A C 1.959 179.588 177.584 0.076 0.000 1.195 190 A CA 2.019 54.119 52.037 0.104 0.000 0.616 190 A CB -0.726 18.387 19.000 0.189 0.000 0.832 190 A HN 0.319 nan 8.150 nan 0.000 0.443 191 D N -0.561 119.899 120.400 0.099 0.000 2.172 191 D HA -0.203 4.437 4.640 0.000 0.000 0.196 191 D C 1.762 178.080 176.300 0.030 0.000 0.999 191 D CA 1.540 55.579 54.000 0.064 0.000 0.856 191 D CB -0.420 40.431 40.800 0.086 0.000 0.934 191 D HN 0.724 nan 8.370 nan 0.000 0.453 192 E N 0.087 120.308 120.200 0.036 0.000 2.204 192 E HA -0.115 4.235 4.350 0.000 0.000 0.195 192 E C 0.823 177.436 176.600 0.023 0.000 0.990 192 E CA 0.642 57.057 56.400 0.026 0.000 0.821 192 E CB 0.198 29.913 29.700 0.026 0.000 0.750 192 E HN 0.211 nan 8.360 nan 0.000 0.477 193 N N -1.054 117.659 118.700 0.023 0.000 2.200 193 N HA 0.064 4.804 4.740 0.000 0.000 0.224 193 N C 0.597 176.099 175.510 -0.013 0.000 1.179 193 N CA 0.658 53.724 53.050 0.027 0.000 0.877 193 N CB 1.558 40.072 38.487 0.047 0.000 1.072 193 N HN 0.227 nan 8.380 nan 0.000 0.519 194 G N 1.080 109.852 108.800 -0.047 0.000 2.196 194 G HA2 -0.336 3.624 3.960 0.000 0.000 0.268 194 G HA3 -0.336 3.624 3.960 0.000 0.000 0.268 194 G C 0.419 175.189 174.900 -0.218 0.000 0.975 194 G CA 0.659 45.683 45.100 -0.126 0.000 0.648 194 G HN 0.589 nan 8.290 nan 0.000 0.538 195 A N -0.881 121.862 122.820 -0.128 0.000 2.313 195 A HA 0.694 5.014 4.320 0.000 0.000 0.261 195 A C 0.052 177.547 177.584 -0.148 0.000 1.090 195 A CA -0.318 51.642 52.037 -0.128 0.000 0.807 195 A CB 0.437 19.448 19.000 0.017 0.000 1.055 195 A HN 0.531 nan 8.150 nan 0.000 0.492 196 Y N -0.607 119.693 120.300 -0.001 0.000 2.301 196 Y HA 0.431 4.981 4.550 0.000 0.000 0.325 196 Y C 0.170 176.206 175.900 0.228 0.000 1.203 196 Y CA -0.258 57.853 58.100 0.019 0.000 1.255 196 Y CB 1.331 39.790 38.460 -0.001 0.000 1.232 196 Y HN 0.497 nan 8.280 nan 0.000 0.501 197 L N 5.356 126.989 121.223 0.682 0.000 2.313 197 L HA 0.447 4.787 4.340 0.000 0.000 0.273 197 L C -0.704 176.376 176.870 0.351 0.000 1.028 197 L CA -0.367 54.724 54.840 0.418 0.000 0.871 197 L CB 0.300 42.552 42.059 0.321 0.000 1.242 197 L HN 0.676 nan 8.230 nan 0.000 0.434 198 M N 4.713 124.473 119.600 0.266 0.000 2.157 198 M HA 0.688 5.168 4.480 0.000 0.000 0.354 198 M C -0.566 175.831 176.300 0.162 0.000 1.170 198 M CA -0.342 55.077 55.300 0.198 0.000 1.060 198 M CB 1.170 33.860 32.600 0.150 0.000 1.615 198 M HN 0.729 nan 8.290 nan 0.000 0.460 199 A N 3.657 126.565 122.820 0.147 0.000 2.305 199 A HA 0.432 4.752 4.320 0.000 0.000 0.322 199 A C -0.935 176.709 177.584 0.100 0.000 1.187 199 A CA -0.560 51.562 52.037 0.142 0.000 0.825 199 A CB 0.675 19.715 19.000 0.067 0.000 1.164 199 A HN 0.791 nan 8.150 nan 0.000 0.498 200 D N 3.207 123.682 120.400 0.125 0.000 2.458 200 D HA 0.241 4.881 4.640 0.000 0.000 0.258 200 D C 0.632 177.022 176.300 0.148 0.000 1.134 200 D CA -0.335 53.744 54.000 0.131 0.000 0.915 200 D CB 0.554 41.486 40.800 0.219 0.000 1.028 200 D HN 0.555 nan 8.370 nan 0.000 0.508 201 M N 0.986 120.641 119.600 0.092 0.000 2.608 201 M HA 0.342 4.822 4.480 0.000 0.000 0.224 201 M C 1.266 177.619 176.300 0.088 0.000 1.204 201 M CA -0.240 55.120 55.300 0.099 0.000 0.984 201 M CB 0.530 33.143 32.600 0.022 0.000 1.691 201 M HN 0.108 nan 8.290 nan 0.000 0.469 202 A N 0.926 123.791 122.820 0.075 0.000 1.915 202 A HA -0.252 4.068 4.320 0.000 0.000 0.220 202 A C 1.780 179.368 177.584 0.007 0.000 1.198 202 A CA 2.401 54.444 52.037 0.009 0.000 0.647 202 A CB -1.211 17.769 19.000 -0.033 0.000 0.825 202 A HN 0.750 nan 8.150 nan 0.000 0.456 203 H N -0.702 118.392 119.070 0.040 0.000 2.462 203 H HA 0.116 4.672 4.556 0.000 0.000 0.292 203 H C 1.564 176.844 175.328 -0.079 0.000 1.049 203 H CA 1.572 57.663 56.048 0.072 0.000 1.334 203 H CB 0.015 29.912 29.762 0.225 0.000 1.404 203 H HN 0.655 nan 8.280 nan 0.000 0.544 204 I N -1.448 119.178 120.570 0.095 0.000 3.936 204 I HA 0.222 4.392 4.170 0.000 0.000 0.330 204 I C 1.601 177.746 176.117 0.047 0.000 1.509 204 I CA 0.146 61.448 61.300 0.003 0.000 1.126 204 I CB 0.449 38.515 38.000 0.110 0.000 1.115 204 I HN 0.044 nan 8.210 nan 0.000 0.424 205 S N 1.707 117.451 115.700 0.072 0.000 2.374 205 S HA -0.159 4.311 4.470 0.000 0.000 0.227 205 S C 1.999 176.730 174.600 0.219 0.000 1.037 205 S CA 1.588 59.893 58.200 0.175 0.000 1.024 205 S CB -1.369 61.924 63.200 0.155 0.000 0.861 205 S HN 0.582 nan 8.310 nan 0.000 0.456 206 G N 1.699 110.591 108.800 0.153 0.000 2.403 206 G HA2 0.059 4.019 3.960 0.000 0.000 0.216 206 G HA3 0.059 4.019 3.960 0.000 0.000 0.216 206 G C 1.460 176.426 174.900 0.110 0.000 1.154 206 G CA 0.682 45.927 45.100 0.241 0.000 0.784 206 G HN 0.458 nan 8.290 nan 0.000 0.538 207 L N 0.468 121.688 121.223 -0.005 0.000 2.046 207 L HA -0.108 4.232 4.340 0.000 0.000 0.208 207 L C 3.013 179.885 176.870 0.004 0.000 1.077 207 L CA 0.896 55.712 54.840 -0.039 0.000 0.747 207 L CB -0.666 41.363 42.059 -0.050 0.000 0.896 207 L HN 0.113 nan 8.230 nan 0.000 0.432 208 V N -0.030 119.912 119.914 0.047 0.000 2.343 208 V HA -0.246 3.874 4.120 0.000 0.000 0.247 208 V C 2.726 178.772 176.094 -0.080 0.000 1.051 208 V CA 1.809 64.135 62.300 0.043 0.000 1.036 208 V CB -0.812 31.107 31.823 0.159 0.000 0.654 208 V HN 0.429 nan 8.190 nan 0.000 0.451 209 V N -0.104 119.685 119.914 -0.208 0.000 2.407 209 V HA -0.077 4.043 4.120 0.000 0.000 0.248 209 V C 2.304 178.311 176.094 -0.144 0.000 1.055 209 V CA 2.769 64.810 62.300 -0.432 0.000 1.049 209 V CB -0.815 30.702 31.823 -0.509 0.000 0.662 209 V HN 0.443 nan 8.190 nan 0.000 0.455 210 A N -0.145 122.673 122.820 -0.003 0.000 2.278 210 A HA 0.451 4.771 4.320 0.000 0.000 0.212 210 A C 1.833 179.405 177.584 -0.020 0.000 1.213 210 A CA 1.056 53.107 52.037 0.023 0.000 0.840 210 A CB -0.876 18.145 19.000 0.034 0.000 0.866 210 A HN 2.072 nan 8.150 nan 0.000 0.489 211 G N -0.489 108.289 108.800 -0.036 0.000 2.283 211 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 211 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 211 G C 0.839 175.729 174.900 -0.017 0.000 1.029 211 G CA 0.975 46.059 45.100 -0.026 0.000 0.840 211 G HN 1.566 nan 8.290 nan 0.000 0.505 212 V N -2.881 117.021 119.914 -0.021 0.000 3.647 212 V HA 0.589 4.709 4.120 0.000 0.000 0.279 212 V C 0.934 177.028 176.094 0.001 0.000 1.314 212 V CA 0.745 63.031 62.300 -0.023 0.000 1.125 212 V CB -0.048 31.743 31.823 -0.055 0.000 0.907 212 V HN 1.511 nan 8.190 nan 0.000 0.434 213 V N -4.532 115.395 119.914 0.022 0.000 3.012 213 V HA 0.716 4.836 4.120 0.000 0.000 0.307 213 V C -3.052 173.087 176.094 0.075 0.000 1.166 213 V CA -2.370 59.965 62.300 0.058 0.000 0.974 213 V CB 1.166 33.039 31.823 0.084 0.000 1.040 213 V HN 0.089 nan 8.190 nan 0.000 0.428 214 P HA 0.165 nan 4.420 nan 0.000 0.267 214 P C -0.109 177.261 177.300 0.117 0.000 1.201 214 P CA 0.455 63.629 63.100 0.123 0.000 0.775 214 P CB 0.439 32.246 31.700 0.180 0.000 0.854 215 S N 2.475 118.204 115.700 0.047 0.000 2.562 215 S HA 0.294 4.764 4.470 0.000 0.000 0.275 215 S C -1.368 173.115 174.600 -0.194 0.000 1.281 215 S CA -1.447 56.720 58.200 -0.054 0.000 1.045 215 S CB 0.142 63.291 63.200 -0.086 0.000 0.962 215 S HN 0.324 nan 8.310 nan 0.000 0.503 216 P HA 0.127 nan 4.420 nan 0.000 0.235 216 P C 1.277 178.309 177.300 -0.447 0.000 1.177 216 P CA 0.573 63.152 63.100 -0.869 0.000 0.785 216 P CB -0.162 31.023 31.700 -0.859 0.000 0.885 217 F N 1.103 120.817 119.950 -0.394 0.000 2.722 217 F HA 0.026 4.553 4.527 0.000 0.000 0.298 217 F C 2.150 177.875 175.800 -0.125 0.000 1.175 217 F CA 1.029 58.784 58.000 -0.407 0.000 1.462 217 F CB -1.091 37.430 39.000 -0.799 0.000 1.111 217 F HN 0.075 nan 8.300 nan 0.000 0.592 218 E N -1.601 118.506 120.200 -0.154 0.000 2.230 218 E HA -0.092 4.258 4.350 0.000 0.000 0.192 218 E C 1.617 177.978 176.600 -0.398 0.000 0.987 218 E CA 1.044 57.299 56.400 -0.240 0.000 0.841 218 E CB -0.136 29.379 29.700 -0.308 0.000 0.783 218 E HN 0.821 nan 8.360 nan 0.000 0.481 219 H N -1.840 117.228 119.070 -0.003 0.000 3.091 219 H HA 0.188 4.744 4.556 0.000 0.000 0.249 219 H C 0.576 175.882 175.328 -0.038 0.000 0.985 219 H CA -0.080 55.975 56.048 0.013 0.000 1.177 219 H CB 0.332 30.141 29.762 0.078 0.000 1.456 219 H HN 0.118 nan 8.280 nan 0.000 0.467 220 C N 1.733 121.099 119.300 0.109 0.000 2.539 220 C HA 0.115 4.575 4.460 0.000 0.000 0.392 220 C C 1.782 176.845 174.990 0.122 0.000 1.269 220 C CA -0.267 58.800 59.018 0.082 0.000 2.250 220 C CB 0.525 28.337 27.740 0.121 0.000 2.584 220 C HN 0.556 nan 8.230 nan 0.000 0.589 221 H N -0.085 119.154 119.070 0.281 0.000 2.403 221 H HA 0.185 4.741 4.556 0.000 0.000 0.298 221 H C 0.267 175.726 175.328 0.218 0.000 1.059 221 H CA 0.905 57.089 56.048 0.227 0.000 1.363 221 H CB 0.137 30.077 29.762 0.298 0.000 1.410 221 H HN 0.370 nan 8.280 nan 0.000 0.528 222 V N 0.893 121.030 119.914 0.371 0.000 2.841 222 V HA 0.345 4.465 4.120 0.000 0.000 0.310 222 V C -1.004 175.255 176.094 0.274 0.000 1.090 222 V CA -0.897 61.608 62.300 0.343 0.000 0.930 222 V CB 2.956 34.890 31.823 0.185 0.000 1.014 222 V HN -0.113 nan 8.190 nan 0.000 0.425 223 V N 3.174 123.250 119.914 0.269 0.000 2.525 223 V HA 0.631 4.751 4.120 0.000 0.000 0.299 223 V C 0.076 176.268 176.094 0.163 0.000 1.034 223 V CA -0.392 61.975 62.300 0.112 0.000 0.863 223 V CB 2.200 33.949 31.823 -0.124 0.000 0.999 223 V HN 1.052 nan 8.190 nan 0.000 0.423 224 T N 0.728 115.339 114.554 0.094 0.000 2.950 224 T HA 0.880 5.230 4.350 0.000 0.000 0.288 224 T C -0.320 174.411 174.700 0.053 0.000 1.035 224 T CA -0.681 61.463 62.100 0.072 0.000 1.028 224 T CB 2.235 71.110 68.868 0.011 0.000 1.109 224 T HN 0.789 nan 8.240 nan 0.000 0.514 225 T N 0.255 114.830 114.554 0.036 0.000 2.770 225 T HA 0.541 4.891 4.350 0.000 0.000 0.323 225 T C -0.336 174.359 174.700 -0.007 0.000 1.683 225 T CA -0.192 61.917 62.100 0.016 0.000 1.024 225 T CB 1.121 70.006 68.868 0.028 0.000 1.557 225 T HN 1.235 nan 8.240 nan 0.000 0.494 226 T N -0.078 114.437 114.554 -0.065 0.000 2.770 226 T HA 0.495 4.845 4.350 0.000 0.000 0.281 226 T C 1.253 175.931 174.700 -0.035 0.000 0.981 226 T CA 0.401 62.432 62.100 -0.114 0.000 0.955 226 T CB 0.723 69.279 68.868 -0.519 0.000 1.060 226 T HN 0.852 nan 8.240 nan 0.000 0.531 227 T N -3.234 111.369 114.554 0.082 0.000 3.040 227 T HA 0.248 4.598 4.350 0.000 0.000 0.266 227 T C 0.709 175.507 174.700 0.164 0.000 1.005 227 T CA -0.149 62.022 62.100 0.119 0.000 0.906 227 T CB -0.660 68.281 68.868 0.121 0.000 1.082 227 T HN 0.934 nan 8.240 nan 0.000 0.531 228 H N 0.768 119.855 119.070 0.029 0.000 3.542 228 H HA 0.715 5.271 4.556 0.000 0.000 0.159 228 H C 0.829 176.168 175.328 0.018 0.000 1.583 228 H CA -1.157 54.904 56.048 0.022 0.000 1.628 228 H CB 0.218 29.982 29.762 0.002 0.000 0.792 228 H HN -0.057 nan 8.280 nan 0.000 0.810 229 K N -1.425 118.999 120.400 0.040 0.000 1.867 229 K HA -0.284 4.036 4.320 0.000 0.000 0.140 229 K C 1.530 178.136 176.600 0.011 0.000 1.408 229 K CA 1.969 58.215 56.287 -0.068 0.000 0.461 229 K CB -1.728 30.613 32.500 -0.265 0.000 0.594 229 K HN 0.858 nan 8.250 nan 0.000 0.888 230 T N -0.246 114.289 114.554 -0.032 0.000 3.163 230 T HA 0.024 4.374 4.350 0.000 0.000 0.260 230 T C 1.474 176.302 174.700 0.214 0.000 1.156 230 T CA 1.233 63.361 62.100 0.045 0.000 1.072 230 T CB 0.098 68.890 68.868 -0.127 0.000 0.937 230 T HN 0.333 nan 8.240 nan 0.000 0.528 231 L N 0.761 122.105 121.223 0.201 0.000 2.529 231 L HA 0.487 4.827 4.340 0.000 0.000 0.223 231 L C 1.467 178.511 176.870 0.290 0.000 1.113 231 L CA 0.503 55.518 54.840 0.293 0.000 0.861 231 L CB -0.702 41.460 42.059 0.170 0.000 1.012 231 L HN 0.337 nan 8.230 nan 0.000 0.461 232 R N -0.740 119.899 120.500 0.232 0.000 3.525 232 R HA -0.165 4.175 4.340 0.000 0.000 0.276 232 R C 0.459 176.839 176.300 0.133 0.000 1.116 232 R CA 0.469 56.681 56.100 0.187 0.000 0.745 232 R CB -1.694 28.740 30.300 0.223 0.000 1.185 232 R HN 0.568 nan 8.270 nan 0.000 0.454 233 G N -0.695 108.180 108.800 0.125 0.000 2.795 233 G HA2 0.511 4.471 3.960 0.000 0.000 0.267 233 G HA3 0.511 4.471 3.960 0.000 0.000 0.267 233 G C 0.334 175.289 174.900 0.092 0.000 1.362 233 G CA -0.252 44.901 45.100 0.090 0.000 1.048 233 G HN 0.483 nan 8.290 nan 0.000 0.547 234 C N -1.543 117.792 119.300 0.058 0.000 2.563 234 C HA 0.686 5.146 4.460 0.000 0.000 0.358 234 C C 0.772 175.768 174.990 0.009 0.000 1.336 234 C CA -1.234 57.796 59.018 0.020 0.000 2.454 234 C CB -0.123 27.620 27.740 0.004 0.000 2.448 234 C HN 0.655 nan 8.230 nan 0.000 0.670 235 R N 1.514 121.940 120.500 -0.124 0.000 2.449 235 R HA 0.529 4.869 4.340 0.000 0.000 0.296 235 R C 0.211 176.501 176.300 -0.018 0.000 1.047 235 R CA 1.031 56.973 56.100 -0.263 0.000 1.018 235 R CB 0.214 30.241 30.300 -0.455 0.000 0.962 235 R HN 1.098 nan 8.270 nan 0.000 0.428 236 A N 1.503 124.407 122.820 0.140 0.000 2.452 236 A HA 0.654 4.974 4.320 0.000 0.000 0.294 236 A C -1.225 176.437 177.584 0.130 0.000 1.010 236 A CA -0.360 51.742 52.037 0.108 0.000 0.613 236 A CB 0.988 20.020 19.000 0.054 0.000 1.363 236 A HN 0.724 nan 8.150 nan 0.000 0.463 237 G N -0.654 108.182 108.800 0.060 0.000 2.605 237 G HA2 0.705 4.665 3.960 0.000 0.000 0.296 237 G HA3 0.705 4.665 3.960 0.000 0.000 0.296 237 G C -0.926 173.957 174.900 -0.027 0.000 1.304 237 G CA -0.648 44.468 45.100 0.027 0.000 0.941 237 G HN 0.733 nan 8.290 nan 0.000 0.475 238 M N 0.190 119.757 119.600 -0.054 0.000 2.593 238 M HA 0.524 5.004 4.480 0.000 0.000 0.290 238 M C -1.260 174.952 176.300 -0.147 0.000 1.244 238 M CA -0.614 54.590 55.300 -0.159 0.000 0.857 238 M CB 3.029 35.455 32.600 -0.291 0.000 1.738 238 M HN 0.244 nan 8.290 nan 0.000 0.461 239 I N 1.868 122.318 120.570 -0.200 0.000 2.468 239 I HA 0.395 4.565 4.170 0.000 0.000 0.284 239 I C -1.395 174.681 176.117 -0.069 0.000 1.038 239 I CA -0.342 60.933 61.300 -0.041 0.000 1.083 239 I CB 1.216 39.245 38.000 0.049 0.000 1.223 239 I HN 0.484 nan 8.210 nan 0.000 0.443 240 F N 6.139 126.104 119.950 0.024 0.000 2.379 240 F HA 0.561 5.088 4.527 0.000 0.000 0.332 240 F C -0.058 175.898 175.800 0.260 0.000 1.096 240 F CA -0.394 57.596 58.000 -0.017 0.000 1.105 240 F CB 1.130 40.035 39.000 -0.158 0.000 1.189 240 F HN 0.314 nan 8.300 nan 0.000 0.515 241 Y N -0.680 119.947 120.300 0.544 0.000 2.571 241 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 241 Y C -0.724 175.097 175.900 -0.133 0.000 1.076 241 Y CA -1.900 56.340 58.100 0.233 0.000 1.029 241 Y CB 0.681 39.178 38.460 0.063 0.000 1.308 241 Y HN 0.292 nan 8.280 nan 0.000 0.461 242 R N 1.701 121.997 120.500 -0.339 0.000 2.641 242 R HA 0.417 4.757 4.340 0.000 0.000 0.269 242 R C -0.647 175.433 176.300 -0.367 0.000 1.074 242 R CA -0.416 55.208 56.100 -0.793 0.000 1.133 242 R CB 0.562 30.414 30.300 -0.746 0.000 1.029 242 R HN 0.865 nan 8.270 nan 0.000 0.488 243 R N 1.307 121.505 120.500 -0.503 0.000 2.487 243 R HA 0.313 4.653 4.340 0.000 0.000 0.288 243 R C -0.619 175.459 176.300 -0.369 0.000 1.394 243 R CA -0.419 55.527 56.100 -0.257 0.000 1.155 243 R CB 1.574 31.814 30.300 -0.100 0.000 1.156 243 R HN 0.242 nan 8.270 nan 0.000 0.553 250 E N -0.376 119.583 120.200 -0.402 0.000 4.020 250 E HA -0.267 4.083 4.350 0.000 0.000 0.153 250 E C 0.833 177.164 176.600 -0.447 0.000 0.972 250 E CA 1.050 57.031 56.400 -0.699 0.000 2.735 250 E CB -1.686 27.846 29.700 -0.280 0.000 1.530 250 E HN 0.457 nan 8.360 nan 0.000 0.620 251 S N 0.779 116.336 115.700 -0.239 0.000 2.672 251 S HA -0.109 4.361 4.470 0.000 0.000 0.250 251 S C 1.746 176.255 174.600 -0.151 0.000 0.975 251 S CA 1.076 59.181 58.200 -0.160 0.000 0.971 251 S CB -0.695 62.452 63.200 -0.088 0.000 0.765 251 S HN 0.421 nan 8.310 nan 0.000 0.543 252 I N 1.346 121.788 120.570 -0.213 0.000 3.995 252 I HA -0.486 3.684 4.170 0.000 0.000 0.136 252 I C 1.962 178.001 176.117 -0.130 0.000 0.620 252 I CA 2.223 63.406 61.300 -0.194 0.000 1.040 252 I CB -2.208 35.600 38.000 -0.319 0.000 0.894 252 I HN 0.469 nan 8.210 nan 0.000 0.238 253 N N 0.554 119.121 118.700 -0.222 0.000 2.061 253 N HA -0.140 4.600 4.740 0.000 0.000 0.193 253 N C 1.833 177.400 175.510 0.095 0.000 1.030 253 N CA 2.078 55.040 53.050 -0.147 0.000 0.856 253 N CB -0.322 37.895 38.487 -0.451 0.000 1.023 253 N HN 0.481 nan 8.380 nan 0.000 0.424 254 S N 0.541 116.261 115.700 0.032 0.000 2.423 254 S HA 0.011 4.481 4.470 0.000 0.000 0.231 254 S C 2.018 176.654 174.600 0.060 0.000 1.014 254 S CA 0.872 59.118 58.200 0.077 0.000 0.965 254 S CB -0.130 63.083 63.200 0.022 0.000 0.785 254 S HN 0.499 nan 8.310 nan 0.000 0.495 255 A N 0.987 123.831 122.820 0.039 0.000 1.873 255 A HA -0.025 4.295 4.320 0.000 0.000 0.215 255 A C 2.269 179.903 177.584 0.083 0.000 1.186 255 A CA 1.366 53.431 52.037 0.047 0.000 0.616 255 A CB -0.794 18.221 19.000 0.025 0.000 0.823 255 A HN 0.351 nan 8.150 nan 0.000 0.442 256 V N -2.492 117.490 119.914 0.114 0.000 2.515 256 V HA 0.034 4.154 4.120 0.000 0.000 0.250 256 V C 0.732 176.958 176.094 0.221 0.000 1.058 256 V CA 1.663 64.042 62.300 0.132 0.000 1.064 256 V CB -0.749 31.160 31.823 0.144 0.000 0.675 256 V HN 0.517 nan 8.190 nan 0.000 0.461 257 F N 0.094 120.100 119.950 0.093 0.000 2.669 257 F HA 0.441 4.968 4.527 0.000 0.000 0.315 257 F C -2.548 173.322 175.800 0.117 0.000 1.109 257 F CA -1.573 56.463 58.000 0.060 0.000 1.028 257 F CB 1.812 40.797 39.000 -0.026 0.000 1.287 257 F HN -0.182 nan 8.300 nan 0.000 0.452 258 P HA 0.141 nan 4.420 nan 0.000 0.256 258 P C 0.767 177.777 177.300 -0.483 0.000 1.335 258 P CA 0.779 63.101 63.100 -1.297 0.000 0.808 258 P CB 0.121 31.239 31.700 -0.970 0.000 1.305 259 G N 1.125 109.803 108.800 -0.203 0.000 2.556 259 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 259 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 259 G C 1.290 176.191 174.900 0.002 0.000 1.258 259 G CA 0.528 45.592 45.100 -0.060 0.000 0.811 259 G HN 0.262 nan 8.290 nan 0.000 0.557 260 L N -0.542 120.717 121.223 0.060 0.000 2.500 260 L HA 0.309 4.649 4.340 0.000 0.000 0.219 260 L C 1.490 178.420 176.870 0.099 0.000 1.057 260 L CA 0.133 55.028 54.840 0.091 0.000 0.854 260 L CB 0.047 42.188 42.059 0.138 0.000 1.078 260 L HN 0.189 nan 8.230 nan 0.000 0.480 261 Q N -0.707 119.161 119.800 0.114 0.000 2.194 261 Q HA 0.501 4.841 4.340 0.000 0.000 0.245 261 Q C 0.107 176.323 176.000 0.359 0.000 0.993 261 Q CA -0.129 55.764 55.803 0.150 0.000 0.930 261 Q CB 1.901 30.529 28.738 -0.183 0.000 1.238 261 Q HN 0.130 nan 8.270 nan 0.000 0.486 262 G N -0.463 108.572 108.800 0.391 0.000 3.414 262 G HA2 0.431 4.391 3.960 0.000 0.000 0.196 262 G HA3 0.431 4.391 3.960 0.000 0.000 0.196 262 G C -0.306 174.777 174.900 0.305 0.000 1.486 262 G CA -0.217 45.143 45.100 0.433 0.000 0.811 262 G HN 0.599 nan 8.290 nan 0.000 0.704 263 G N 1.190 110.225 108.800 0.392 0.000 2.343 263 G HA2 0.472 4.432 3.960 0.000 0.000 0.254 263 G HA3 0.472 4.432 3.960 0.000 0.000 0.254 263 G C -2.490 172.490 174.900 0.134 0.000 1.277 263 G CA -0.301 44.882 45.100 0.139 0.000 0.909 263 G HN 0.271 nan 8.290 nan 0.000 0.502 264 P HA 0.092 nan 4.420 nan 0.000 0.272 264 P C -0.229 177.216 177.300 0.243 0.000 1.230 264 P CA 0.023 63.178 63.100 0.092 0.000 0.788 264 P CB 0.480 32.154 31.700 -0.043 0.000 0.949 265 H N 1.871 120.994 119.070 0.089 0.000 2.726 265 H HA 0.177 4.733 4.556 0.000 0.000 0.244 265 H C 0.964 176.240 175.328 -0.086 0.000 1.669 265 H CA -0.411 55.636 56.048 -0.003 0.000 1.293 265 H CB -0.085 29.612 29.762 -0.109 0.000 1.640 265 H HN 0.403 nan 8.280 nan 0.000 0.553 266 N N 1.416 120.194 118.700 0.129 0.000 2.132 266 N HA -0.215 4.525 4.740 0.000 0.000 0.191 266 N C 1.883 177.436 175.510 0.072 0.000 1.015 266 N CA 1.323 54.422 53.050 0.081 0.000 0.864 266 N CB -0.171 38.362 38.487 0.076 0.000 1.006 266 N HN 0.751 nan 8.380 nan 0.000 0.430 267 H N -0.192 118.883 119.070 0.007 0.000 2.421 267 H HA 0.132 4.688 4.556 0.000 0.000 0.298 267 H C 1.762 177.105 175.328 0.026 0.000 1.087 267 H CA 1.309 57.358 56.048 0.002 0.000 1.330 267 H CB -0.476 29.269 29.762 -0.028 0.000 1.388 267 H HN 0.173 nan 8.280 nan 0.000 0.526 268 A N 1.617 124.143 122.820 -0.490 0.000 1.935 268 A HA 0.108 4.428 4.320 0.000 0.000 0.214 268 A C 2.714 180.242 177.584 -0.093 0.000 1.178 268 A CA 0.562 52.436 52.037 -0.271 0.000 0.640 268 A CB -0.573 18.262 19.000 -0.275 0.000 0.825 268 A HN 0.312 nan 8.150 nan 0.000 0.447 269 I N -0.032 120.500 120.570 -0.063 0.000 2.226 269 I HA -0.309 3.861 4.170 0.000 0.000 0.245 269 I C 2.993 179.108 176.117 -0.004 0.000 1.100 269 I CA 1.074 62.363 61.300 -0.017 0.000 1.374 269 I CB -0.320 37.681 38.000 0.001 0.000 1.057 269 I HN 0.374 nan 8.210 nan 0.000 0.413 270 A N 0.949 123.772 122.820 0.004 0.000 1.883 270 A HA -0.188 4.132 4.320 0.000 0.000 0.217 270 A C 2.448 180.038 177.584 0.011 0.000 1.186 270 A CA 2.077 54.124 52.037 0.016 0.000 0.624 270 A CB -1.548 17.471 19.000 0.033 0.000 0.822 270 A HN 0.468 nan 8.150 nan 0.000 0.444 271 G N -0.738 108.067 108.800 0.008 0.000 2.442 271 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 271 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 271 G C 1.467 176.373 174.900 0.011 0.000 1.141 271 G CA 1.338 46.445 45.100 0.012 0.000 0.763 271 G HN 0.367 nan 8.290 nan 0.000 0.554 272 V N 1.234 121.152 119.914 0.007 0.000 2.453 272 V HA -0.040 4.080 4.120 0.000 0.000 0.247 272 V C 3.241 179.338 176.094 0.006 0.000 1.048 272 V CA 1.758 64.066 62.300 0.014 0.000 1.049 272 V CB -0.650 31.180 31.823 0.013 0.000 0.672 272 V HN 0.482 nan 8.190 nan 0.000 0.457 273 A N 0.103 122.925 122.820 0.003 0.000 1.858 273 A HA -0.158 4.162 4.320 0.000 0.000 0.216 273 A C 2.407 179.985 177.584 -0.011 0.000 1.190 273 A CA 2.064 54.101 52.037 -0.000 0.000 0.617 273 A CB -0.805 18.198 19.000 0.005 0.000 0.827 273 A HN 0.298 nan 8.150 nan 0.000 0.443 274 V N -0.008 119.902 119.914 -0.007 0.000 2.324 274 V HA -0.303 3.817 4.120 0.000 0.000 0.250 274 V C 3.035 179.110 176.094 -0.032 0.000 1.060 274 V CA 2.127 64.419 62.300 -0.013 0.000 1.042 274 V CB -1.209 30.614 31.823 -0.000 0.000 0.650 274 V HN 0.633 nan 8.190 nan 0.000 0.450 275 A N -0.713 122.089 122.820 -0.030 0.000 1.969 275 A HA -0.106 4.214 4.320 0.000 0.000 0.218 275 A C 2.201 179.703 177.584 -0.137 0.000 1.169 275 A CA 1.514 53.515 52.037 -0.059 0.000 0.635 275 A CB -0.439 18.552 19.000 -0.014 0.000 0.810 275 A HN 0.512 nan 8.150 nan 0.000 0.445 276 L N -0.596 120.571 121.223 -0.093 0.000 2.093 276 L HA -0.172 4.168 4.340 0.000 0.000 0.208 276 L C 2.622 179.403 176.870 -0.150 0.000 1.085 276 L CA 1.828 56.601 54.840 -0.112 0.000 0.755 276 L CB -0.328 41.716 42.059 -0.025 0.000 0.904 276 L HN 0.479 nan 8.230 nan 0.000 0.435 277 K N 0.120 120.458 120.400 -0.102 0.000 2.097 277 K HA -0.197 4.123 4.320 0.000 0.000 0.205 277 K C 1.981 178.508 176.600 -0.120 0.000 1.050 277 K CA 1.330 57.564 56.287 -0.089 0.000 0.938 277 K CB 0.061 32.531 32.500 -0.050 0.000 0.718 277 K HN 0.410 nan 8.250 nan 0.000 0.442 278 Q N -0.474 119.237 119.800 -0.149 0.000 2.311 278 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 278 Q C 1.914 177.709 176.000 -0.341 0.000 0.954 278 Q CA 0.853 56.568 55.803 -0.148 0.000 0.885 278 Q CB 0.127 28.811 28.738 -0.089 0.000 0.963 278 Q HN 0.363 nan 8.270 nan 0.000 0.471 279 A N 0.610 123.050 122.820 -0.634 0.000 2.119 279 A HA -0.035 4.285 4.320 0.000 0.000 0.217 279 A C 1.804 179.041 177.584 -0.577 0.000 1.153 279 A CA 0.808 52.050 52.037 -1.325 0.000 0.692 279 A CB -0.186 18.172 19.000 -1.069 0.000 0.799 279 A HN 0.259 nan 8.150 nan 0.000 0.458 280 M N 0.490 119.922 119.600 -0.280 0.000 2.428 280 M HA 0.041 4.521 4.480 0.000 0.000 0.239 280 M C 0.798 177.075 176.300 -0.037 0.000 1.121 280 M CA 0.367 55.590 55.300 -0.128 0.000 1.019 280 M CB -0.025 32.508 32.600 -0.112 0.000 1.485 280 M HN 0.481 nan 8.290 nan 0.000 0.484 281 T N -2.263 112.288 114.554 -0.005 0.000 2.882 281 T HA 0.237 4.587 4.350 0.000 0.000 0.287 281 T C -2.120 172.639 174.700 0.098 0.000 1.014 281 T CA -1.503 60.624 62.100 0.044 0.000 1.049 281 T CB 1.150 70.050 68.868 0.053 0.000 1.001 281 T HN -0.103 nan 8.240 nan 0.000 0.525 282 P HA 0.011 nan 4.420 nan 0.000 0.219 282 P C 1.232 178.593 177.300 0.102 0.000 1.150 282 P CA 0.707 63.851 63.100 0.074 0.000 0.814 282 P CB 0.059 31.786 31.700 0.045 0.000 0.787 283 E N -1.403 118.863 120.200 0.110 0.000 2.118 283 E HA -0.183 4.167 4.350 0.000 0.000 0.195 283 E C 1.651 178.362 176.600 0.185 0.000 0.992 283 E CA 1.033 57.505 56.400 0.120 0.000 0.804 283 E CB -1.132 28.628 29.700 0.099 0.000 0.741 283 E HN 0.253 nan 8.360 nan 0.000 0.458 284 F N 1.351 121.341 119.950 0.068 0.000 2.128 284 F HA -0.088 4.439 4.527 0.000 0.000 0.295 284 F C 2.152 178.033 175.800 0.134 0.000 1.100 284 F CA 1.457 59.529 58.000 0.120 0.000 1.260 284 F CB -0.032 39.004 39.000 0.061 0.000 1.009 284 F HN -0.136 nan 8.300 nan 0.000 0.476 285 K N 0.103 120.630 120.400 0.213 0.000 2.074 285 K HA -0.296 4.024 4.320 0.000 0.000 0.209 285 K C 2.127 178.725 176.600 -0.003 0.000 1.048 285 K CA 2.026 58.361 56.287 0.081 0.000 0.926 285 K CB -0.286 32.260 32.500 0.075 0.000 0.713 285 K HN 0.241 nan 8.250 nan 0.000 0.444 286 E N 0.031 120.248 120.200 0.028 0.000 2.072 286 E HA -0.209 4.141 4.350 0.000 0.000 0.191 286 E C 1.864 178.453 176.600 -0.018 0.000 0.985 286 E CA 1.287 57.693 56.400 0.009 0.000 0.801 286 E CB -0.579 29.144 29.700 0.038 0.000 0.750 286 E HN 0.412 nan 8.360 nan 0.000 0.452 287 Y N 1.288 121.516 120.300 -0.119 0.000 2.069 287 Y HA -0.298 4.252 4.550 0.000 0.000 0.278 287 Y C 2.025 177.803 175.900 -0.204 0.000 1.175 287 Y CA 2.451 60.453 58.100 -0.164 0.000 1.134 287 Y CB -0.534 37.775 38.460 -0.251 0.000 0.965 287 Y HN 0.077 nan 8.280 nan 0.000 0.498 288 Q N 0.292 119.736 119.800 -0.593 0.000 2.084 288 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 288 Q C 2.748 178.533 176.000 -0.357 0.000 0.978 288 Q CA 2.509 57.954 55.803 -0.596 0.000 0.844 288 Q CB -0.909 27.599 28.738 -0.384 0.000 0.898 288 Q HN 0.695 nan 8.270 nan 0.000 0.426 289 R N 1.042 121.411 120.500 -0.219 0.000 2.091 289 R HA -0.195 4.145 4.340 0.000 0.000 0.238 289 R C 1.990 178.200 176.300 -0.149 0.000 1.136 289 R CA 2.005 58.022 56.100 -0.139 0.000 0.959 289 R CB -1.262 28.989 30.300 -0.081 0.000 0.856 289 R HN 0.303 nan 8.270 nan 0.000 0.437 290 Q N 0.198 119.901 119.800 -0.161 0.000 2.084 290 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 290 Q C 2.198 178.088 176.000 -0.183 0.000 0.978 290 Q CA 1.977 57.708 55.803 -0.120 0.000 0.844 290 Q CB -0.520 28.188 28.738 -0.049 0.000 0.898 290 Q HN 0.387 nan 8.270 nan 0.000 0.426 291 V N -0.534 119.177 119.914 -0.338 0.000 2.282 291 V HA -0.279 3.841 4.120 0.000 0.000 0.249 291 V C 2.229 178.185 176.094 -0.230 0.000 1.057 291 V CA 1.845 63.948 62.300 -0.328 0.000 1.032 291 V CB -0.568 30.951 31.823 -0.506 0.000 0.645 291 V HN 0.276 nan 8.190 nan 0.000 0.447 292 V N -0.131 119.667 119.914 -0.194 0.000 2.515 292 V HA -0.186 3.934 4.120 0.000 0.000 0.250 292 V C 2.600 178.613 176.094 -0.135 0.000 1.058 292 V CA 1.686 63.906 62.300 -0.133 0.000 1.064 292 V CB -0.974 30.791 31.823 -0.097 0.000 0.675 292 V HN 0.565 nan 8.190 nan 0.000 0.461 293 A N 0.583 123.327 122.820 -0.128 0.000 1.877 293 A HA -0.226 4.095 4.320 0.000 0.000 0.216 293 A C 2.096 179.597 177.584 -0.138 0.000 1.186 293 A CA 2.019 53.996 52.037 -0.099 0.000 0.620 293 A CB -0.655 18.306 19.000 -0.064 0.000 0.822 293 A HN 0.573 nan 8.150 nan 0.000 0.443 294 N N -0.243 118.333 118.700 -0.208 0.000 2.104 294 N HA -0.171 4.569 4.740 0.000 0.000 0.190 294 N C 1.840 177.037 175.510 -0.521 0.000 1.024 294 N CA 1.517 54.325 53.050 -0.403 0.000 0.853 294 N CB -1.107 36.987 38.487 -0.655 0.000 1.008 294 N HN 0.593 nan 8.380 nan 0.000 0.424 295 C N 1.561 120.614 119.300 -0.413 0.000 2.413 295 C HA -0.138 4.322 4.460 0.000 0.000 0.276 295 C C 3.137 178.006 174.990 -0.202 0.000 1.236 295 C CA 2.104 60.936 59.018 -0.309 0.000 1.735 295 C CB -1.154 26.466 27.740 -0.201 0.000 2.031 295 C HN 0.560 nan 8.230 nan 0.000 0.474 296 R N 0.246 120.655 120.500 -0.151 0.000 2.073 296 R HA 0.055 4.395 4.340 0.000 0.000 0.234 296 R C 2.447 178.695 176.300 -0.086 0.000 1.134 296 R CA 2.541 58.581 56.100 -0.100 0.000 0.952 296 R CB -1.674 28.581 30.300 -0.074 0.000 0.850 296 R HN 0.834 nan 8.270 nan 0.000 0.433 297 A N 0.885 123.652 122.820 -0.087 0.000 1.883 297 A HA -0.031 4.289 4.320 0.000 0.000 0.217 297 A C 2.435 179.999 177.584 -0.034 0.000 1.186 297 A CA 1.814 53.827 52.037 -0.041 0.000 0.624 297 A CB -0.589 18.409 19.000 -0.003 0.000 0.822 297 A HN 0.636 nan 8.150 nan 0.000 0.444 298 L N -0.056 121.126 121.223 -0.068 0.000 1.989 298 L HA -0.131 4.209 4.340 0.000 0.000 0.211 298 L C 2.559 179.396 176.870 -0.055 0.000 1.071 298 L CA 2.842 57.667 54.840 -0.025 0.000 0.749 298 L CB -1.102 40.920 42.059 -0.060 0.000 0.890 298 L HN 0.357 nan 8.230 nan 0.000 0.431 299 S N -0.729 114.923 115.700 -0.080 0.000 2.353 299 S HA -0.230 4.240 4.470 0.000 0.000 0.222 299 S C 2.159 176.730 174.600 -0.049 0.000 1.035 299 S CA 1.582 59.741 58.200 -0.068 0.000 1.025 299 S CB -0.667 62.487 63.200 -0.076 0.000 0.902 299 S HN 0.722 nan 8.310 nan 0.000 0.440 300 A N 1.589 124.381 122.820 -0.046 0.000 1.865 300 A HA 0.085 4.405 4.320 0.000 0.000 0.217 300 A C 2.522 180.084 177.584 -0.038 0.000 1.191 300 A CA 2.210 54.227 52.037 -0.034 0.000 0.623 300 A CB -1.584 17.399 19.000 -0.029 0.000 0.826 300 A HN 0.829 nan 8.150 nan 0.000 0.444 301 A N -0.396 122.395 122.820 -0.048 0.000 1.883 301 A HA -0.117 4.203 4.320 0.000 0.000 0.217 301 A C 2.190 179.709 177.584 -0.108 0.000 1.186 301 A CA 1.679 53.666 52.037 -0.084 0.000 0.624 301 A CB -0.698 18.246 19.000 -0.093 0.000 0.822 301 A HN 0.492 nan 8.150 nan 0.000 0.444 302 L N -0.708 120.460 121.223 -0.091 0.000 2.201 302 L HA -0.138 4.202 4.340 0.000 0.000 0.212 302 L C 2.487 179.411 176.870 0.091 0.000 1.105 302 L CA 0.698 55.506 54.840 -0.054 0.000 0.775 302 L CB -0.384 41.583 42.059 -0.154 0.000 0.913 302 L HN 0.265 nan 8.230 nan 0.000 0.440 303 V N -0.121 119.810 119.914 0.028 0.000 2.270 303 V HA -0.289 3.831 4.120 0.000 0.000 0.245 303 V C 2.409 178.507 176.094 0.006 0.000 1.043 303 V CA 1.937 64.256 62.300 0.031 0.000 1.014 303 V CB -0.326 31.499 31.823 0.004 0.000 0.645 303 V HN 0.491 nan 8.190 nan 0.000 0.447 304 E N -0.304 119.883 120.200 -0.021 0.000 2.267 304 E HA -0.190 4.160 4.350 0.000 0.000 0.197 304 E C 1.738 178.306 176.600 -0.054 0.000 0.998 304 E CA 0.891 57.270 56.400 -0.035 0.000 0.830 304 E CB -0.046 29.630 29.700 -0.040 0.000 0.751 304 E HN 0.557 nan 8.360 nan 0.000 0.491 305 L N -0.641 120.548 121.223 -0.057 0.000 2.653 305 L HA 0.232 4.572 4.340 0.000 0.000 0.231 305 L C 1.143 177.965 176.870 -0.080 0.000 1.153 305 L CA 0.316 55.092 54.840 -0.107 0.000 0.933 305 L CB 0.462 42.402 42.059 -0.198 0.000 1.175 305 L HN 0.355 nan 8.230 nan 0.000 0.473 306 G N -1.022 107.750 108.800 -0.046 0.000 2.143 306 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 306 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 306 G C -0.069 174.744 174.900 -0.145 0.000 0.991 306 G CA -0.268 44.773 45.100 -0.099 0.000 0.689 306 G HN 0.271 nan 8.290 nan 0.000 0.522 307 Y N 0.124 120.405 120.300 -0.032 0.000 2.299 307 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 307 Y C 0.964 176.852 175.900 -0.019 0.000 1.164 307 Y CA -0.239 57.853 58.100 -0.013 0.000 1.234 307 Y CB 1.006 39.461 38.460 -0.010 0.000 1.219 307 Y HN 0.094 nan 8.280 nan 0.000 0.497 308 K N 4.319 124.801 120.400 0.137 0.000 2.310 308 K HA 0.276 4.596 4.320 0.000 0.000 0.290 308 K C -1.293 175.342 176.600 0.058 0.000 1.077 308 K CA -0.306 56.022 56.287 0.068 0.000 0.922 308 K CB 0.095 32.619 32.500 0.039 0.000 1.057 308 K HN 0.509 nan 8.250 nan 0.000 0.479 309 I N 5.599 126.185 120.570 0.026 0.000 2.312 309 I HA 0.110 4.280 4.170 0.000 0.000 0.290 309 I C 0.196 176.292 176.117 -0.035 0.000 1.008 309 I CA -0.871 60.424 61.300 -0.010 0.000 1.226 309 I CB 1.261 39.247 38.000 -0.024 0.000 1.371 309 I HN 0.353 nan 8.210 nan 0.000 0.468 310 V N 6.780 126.661 119.914 -0.054 0.000 2.584 310 V HA -0.017 4.103 4.120 0.000 0.000 0.303 310 V C 1.415 177.424 176.094 -0.141 0.000 1.035 310 V CA 1.290 63.542 62.300 -0.081 0.000 1.172 310 V CB -0.064 31.707 31.823 -0.086 0.000 0.896 310 V HN 1.104 nan 8.190 nan 0.000 0.486 311 T N 1.404 115.881 114.554 -0.128 0.000 6.157 311 T HA -0.232 4.118 4.350 0.000 0.000 0.281 311 T C 1.472 176.144 174.700 -0.047 0.000 2.039 311 T CA 1.445 63.453 62.100 -0.153 0.000 3.312 311 T CB -1.907 66.647 68.868 -0.524 0.000 1.589 311 T HN 2.649 nan 8.240 nan 0.000 1.129 312 G N -0.589 108.189 108.800 -0.036 0.000 2.304 312 G HA2 0.272 4.232 3.960 0.000 0.000 0.252 312 G HA3 0.272 4.232 3.960 0.000 0.000 0.252 312 G C 1.291 176.172 174.900 -0.032 0.000 1.014 312 G CA 0.707 45.798 45.100 -0.014 0.000 0.619 312 G HN 2.465 nan 8.290 nan 0.000 0.525 313 G N -1.677 107.085 108.800 -0.064 0.000 2.450 313 G HA2 0.710 4.670 3.960 0.000 0.000 0.273 313 G HA3 0.710 4.670 3.960 0.000 0.000 0.273 313 G C -0.794 174.041 174.900 -0.109 0.000 1.221 313 G CA 0.959 46.017 45.100 -0.071 0.000 0.900 313 G HN 1.720 nan 8.290 nan 0.000 0.483 314 S N -1.336 114.307 115.700 -0.094 0.000 2.579 314 S HA 0.598 5.068 4.470 0.000 0.000 0.272 314 S C -1.122 173.436 174.600 -0.070 0.000 1.141 314 S CA -0.220 57.915 58.200 -0.109 0.000 0.843 314 S CB 2.028 65.157 63.200 -0.118 0.000 1.122 314 S HN 0.399 nan 8.310 nan 0.000 0.468 315 D N 1.429 121.795 120.400 -0.056 0.000 2.433 315 D HA 0.200 4.840 4.640 0.000 0.000 0.211 315 D C 0.248 176.552 176.300 0.006 0.000 1.114 315 D CA 0.313 54.302 54.000 -0.018 0.000 0.837 315 D CB 0.208 41.010 40.800 0.004 0.000 0.984 315 D HN 0.654 nan 8.370 nan 0.000 0.505 316 N N -0.503 118.206 118.700 0.015 0.000 3.470 316 N HA 0.005 4.745 4.740 0.000 0.000 0.361 316 N C 0.912 176.476 175.510 0.089 0.000 1.536 316 N CA -0.449 52.662 53.050 0.100 0.000 0.642 316 N CB -0.263 38.377 38.487 0.255 0.000 2.002 316 N HN -0.182 nan 8.380 nan 0.000 0.620 317 H N -0.936 118.106 119.070 -0.047 0.000 2.551 317 H HA 0.313 4.869 4.556 0.000 0.000 0.266 317 H C 0.014 175.315 175.328 -0.045 0.000 0.977 317 H CA -0.084 55.925 56.048 -0.065 0.000 1.163 317 H CB -0.715 29.027 29.762 -0.033 0.000 1.381 317 H HN 0.529 nan 8.280 nan 0.000 0.581 318 L N -0.588 120.387 121.223 -0.412 0.000 2.341 318 L HA 0.711 5.051 4.340 0.000 0.000 0.254 318 L C -0.816 175.927 176.870 -0.213 0.000 1.040 318 L CA -1.715 52.919 54.840 -0.344 0.000 0.837 318 L CB 2.324 44.108 42.059 -0.457 0.000 1.425 318 L HN 0.068 nan 8.230 nan 0.000 0.414 319 I N -0.990 119.483 120.570 -0.162 0.000 2.752 319 I HA 0.631 4.801 4.170 0.000 0.000 0.295 319 I C -1.701 174.355 176.117 -0.101 0.000 1.219 319 I CA -1.012 60.209 61.300 -0.130 0.000 1.030 319 I CB 2.259 40.193 38.000 -0.110 0.000 1.259 319 I HN 0.708 nan 8.210 nan 0.000 0.423 320 L N 6.322 127.489 121.223 -0.094 0.000 2.262 320 L HA 0.556 4.896 4.340 0.000 0.000 0.288 320 L C -0.758 176.087 176.870 -0.041 0.000 1.035 320 L CA -0.280 54.522 54.840 -0.063 0.000 0.820 320 L CB 1.334 43.355 42.059 -0.063 0.000 1.204 320 L HN 0.528 nan 8.230 nan 0.000 0.424 321 V N 4.598 124.498 119.914 -0.023 0.000 2.432 321 V HA 0.214 4.334 4.120 0.000 0.000 0.275 321 V C 0.016 176.132 176.094 0.036 0.000 1.043 321 V CA -0.585 61.721 62.300 0.009 0.000 0.925 321 V CB 1.212 33.033 31.823 -0.003 0.000 0.985 321 V HN 0.666 nan 8.190 nan 0.000 0.466 322 D N 4.681 125.112 120.400 0.051 0.000 2.374 322 D HA 0.397 5.037 4.640 0.000 0.000 0.240 322 D C 0.387 176.734 176.300 0.077 0.000 1.229 322 D CA 0.049 54.078 54.000 0.047 0.000 0.895 322 D CB 1.015 41.833 40.800 0.030 0.000 1.046 322 D HN 0.470 nan 8.370 nan 0.000 0.498 323 L N 4.146 125.413 121.223 0.073 0.000 2.341 323 L HA 0.287 4.627 4.340 0.000 0.000 0.185 323 L C 2.088 178.989 176.870 0.050 0.000 1.091 323 L CA 0.822 55.714 54.840 0.086 0.000 0.899 323 L CB -0.862 41.236 42.059 0.065 0.000 1.357 323 L HN 0.889 nan 8.230 nan 0.000 0.535 324 R N -2.246 118.275 120.500 0.035 0.000 4.021 324 R HA -0.275 4.065 4.340 0.000 0.000 0.448 324 R C 1.495 177.795 176.300 0.001 0.000 0.916 324 R CA 2.430 58.539 56.100 0.015 0.000 1.618 324 R CB -2.084 28.224 30.300 0.013 0.000 2.271 324 R HN 2.206 nan 8.270 nan 0.000 0.507 325 S N 0.017 115.719 115.700 0.004 0.000 2.603 325 S HA 0.132 4.602 4.470 0.000 0.000 0.220 325 S C 1.523 176.069 174.600 -0.090 0.000 0.967 325 S CA 0.691 58.873 58.200 -0.029 0.000 0.920 325 S CB 0.247 63.443 63.200 -0.008 0.000 0.773 325 S HN 0.355 nan 8.310 nan 0.000 0.529 326 K N -0.586 119.773 120.400 -0.068 0.000 2.554 326 K HA 0.292 4.612 4.320 0.000 0.000 0.211 326 K C 0.670 177.248 176.600 -0.037 0.000 1.226 326 K CA 0.498 56.728 56.287 -0.095 0.000 1.025 326 K CB 0.633 33.063 32.500 -0.116 0.000 1.021 326 K HN 0.553 nan 8.250 nan 0.000 0.600 327 G N 1.881 110.671 108.800 -0.017 0.000 2.203 327 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 327 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 327 G C 0.016 174.919 174.900 0.005 0.000 1.058 327 G CA 0.760 45.856 45.100 -0.006 0.000 0.781 327 G HN 0.334 nan 8.290 nan 0.000 0.496 328 T N -1.119 113.445 114.554 0.017 0.000 2.648 328 T HA 0.613 4.963 4.350 0.000 0.000 0.304 328 T C -1.565 173.152 174.700 0.029 0.000 1.312 328 T CA 0.650 62.763 62.100 0.023 0.000 1.023 328 T CB 1.397 70.284 68.868 0.030 0.000 1.612 328 T HN 0.867 nan 8.240 nan 0.000 0.487 329 D N -1.182 119.235 120.400 0.028 0.000 2.547 329 D HA 0.565 5.205 4.640 0.000 0.000 0.231 329 D C 1.146 177.463 176.300 0.029 0.000 1.099 329 D CA -0.462 53.554 54.000 0.027 0.000 0.901 329 D CB 0.956 41.766 40.800 0.017 0.000 1.478 329 D HN 0.671 nan 8.370 nan 0.000 0.471 330 G N -0.133 108.683 108.800 0.026 0.000 2.509 330 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 330 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 330 G C 1.238 176.148 174.900 0.016 0.000 1.124 330 G CA 0.423 45.537 45.100 0.022 0.000 0.776 330 G HN 0.601 nan 8.290 nan 0.000 0.547 331 G N 0.629 109.437 108.800 0.014 0.000 2.421 331 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 331 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 331 G C 1.899 176.805 174.900 0.011 0.000 1.171 331 G CA 1.785 46.891 45.100 0.010 0.000 0.775 331 G HN 0.665 nan 8.290 nan 0.000 0.543 332 R N 0.321 120.828 120.500 0.013 0.000 2.100 332 R HA 0.546 4.886 4.340 0.000 0.000 0.220 332 R C 2.848 179.158 176.300 0.015 0.000 1.091 332 R CA 1.613 57.721 56.100 0.013 0.000 0.986 332 R CB -1.219 29.089 30.300 0.013 0.000 0.888 332 R HN 0.539 nan 8.270 nan 0.000 0.444 333 A N 0.881 123.713 122.820 0.021 0.000 1.892 333 A HA -0.098 4.222 4.320 0.000 0.000 0.218 333 A C 2.557 180.152 177.584 0.019 0.000 1.188 333 A CA 2.656 54.708 52.037 0.024 0.000 0.631 333 A CB -1.089 17.931 19.000 0.033 0.000 0.822 333 A HN 0.772 nan 8.150 nan 0.000 0.447 334 E N -0.197 120.013 120.200 0.016 0.000 2.130 334 E HA -0.278 4.072 4.350 0.000 0.000 0.196 334 E C 1.968 178.575 176.600 0.012 0.000 0.998 334 E CA 2.048 58.457 56.400 0.014 0.000 0.806 334 E CB -0.542 29.166 29.700 0.013 0.000 0.738 334 E HN 0.502 nan 8.360 nan 0.000 0.459 335 K N -0.226 120.181 120.400 0.011 0.000 2.062 335 K HA -0.008 4.312 4.320 0.000 0.000 0.205 335 K C 2.418 179.023 176.600 0.008 0.000 1.051 335 K CA 1.278 57.570 56.287 0.009 0.000 0.941 335 K CB -0.549 31.955 32.500 0.008 0.000 0.719 335 K HN 0.524 nan 8.250 nan 0.000 0.440 336 V N -1.293 118.627 119.914 0.010 0.000 2.273 336 V HA -0.110 4.010 4.120 0.000 0.000 0.242 336 V C 2.127 178.226 176.094 0.009 0.000 1.035 336 V CA 1.108 63.413 62.300 0.009 0.000 1.013 336 V CB -0.959 30.871 31.823 0.011 0.000 0.652 336 V HN 0.091 nan 8.190 nan 0.000 0.452 337 L N 0.725 121.956 121.223 0.013 0.000 2.051 337 L HA -0.277 4.063 4.340 0.000 0.000 0.214 337 L C 2.939 179.813 176.870 0.007 0.000 1.076 337 L CA 2.622 57.470 54.840 0.013 0.000 0.758 337 L CB -0.785 41.285 42.059 0.018 0.000 0.890 337 L HN 0.609 nan 8.230 nan 0.000 0.433 338 E N 0.422 120.627 120.200 0.007 0.000 2.110 338 E HA -0.247 4.103 4.350 0.000 0.000 0.193 338 E C 2.152 178.752 176.600 -0.000 0.000 0.988 338 E CA 1.209 57.612 56.400 0.005 0.000 0.804 338 E CB -0.024 29.679 29.700 0.006 0.000 0.745 338 E HN 0.475 nan 8.360 nan 0.000 0.458 339 A N 0.091 122.911 122.820 -0.001 0.000 2.067 339 A HA -0.103 4.217 4.320 0.000 0.000 0.219 339 A C 2.123 179.701 177.584 -0.010 0.000 1.158 339 A CA 1.037 53.072 52.037 -0.004 0.000 0.661 339 A CB -0.382 18.617 19.000 -0.001 0.000 0.801 339 A HN 0.510 nan 8.150 nan 0.000 0.452 340 C N -0.669 118.624 119.300 -0.013 0.000 2.697 340 C HA 0.363 4.823 4.460 0.000 0.000 0.267 340 C C 1.379 176.341 174.990 -0.046 0.000 1.278 340 C CA 0.444 59.445 59.018 -0.028 0.000 1.708 340 C CB -1.237 26.490 27.740 -0.022 0.000 1.860 340 C HN 0.616 nan 8.230 nan 0.000 0.589 341 S N 0.034 115.717 115.700 -0.029 0.000 3.450 341 S HA -0.159 4.311 4.470 0.000 0.000 0.288 341 S C -0.131 174.455 174.600 -0.022 0.000 1.256 341 S CA 0.415 58.599 58.200 -0.027 0.000 0.910 341 S CB -1.548 61.627 63.200 -0.041 0.000 1.090 341 S HN 0.726 nan 8.310 nan 0.000 0.630 342 I N 1.739 122.301 120.570 -0.013 0.000 2.330 342 I HA 0.543 4.713 4.170 0.000 0.000 0.286 342 I C 0.416 176.546 176.117 0.022 0.000 1.025 342 I CA -0.339 60.966 61.300 0.007 0.000 1.197 342 I CB 1.284 39.291 38.000 0.012 0.000 1.358 342 I HN 0.334 nan 8.210 nan 0.000 0.467 343 A N 6.491 129.331 122.820 0.032 0.000 2.301 343 A HA 0.755 5.075 4.320 0.000 0.000 0.298 343 A C -0.198 177.409 177.584 0.039 0.000 1.185 343 A CA -0.303 51.753 52.037 0.032 0.000 0.830 343 A CB 0.497 19.515 19.000 0.030 0.000 1.112 343 A HN 0.968 nan 8.150 nan 0.000 0.508 344 C N 1.974 121.293 119.300 0.031 0.000 3.275 344 C HA 0.695 5.155 4.460 0.000 0.000 0.345 344 C C -1.155 173.849 174.990 0.025 0.000 1.257 344 C CA -1.021 58.017 59.018 0.033 0.000 1.203 344 C CB 0.981 28.740 27.740 0.033 0.000 1.492 344 C HN 1.039 nan 8.230 nan 0.000 0.484 345 N N 0.902 119.616 118.700 0.024 0.000 2.362 345 N HA 0.522 5.262 4.740 0.000 0.000 0.299 345 N C -0.937 174.581 175.510 0.014 0.000 1.170 345 N CA -0.450 52.612 53.050 0.020 0.000 0.825 345 N CB 1.784 40.285 38.487 0.024 0.000 1.299 345 N HN 0.992 nan 8.380 nan 0.000 0.502 346 K N 0.795 121.201 120.400 0.011 0.000 2.180 346 K HA 0.249 4.569 4.320 0.000 0.000 0.251 346 K C -0.799 175.803 176.600 0.003 0.000 1.014 346 K CA -0.297 55.995 56.287 0.008 0.000 0.913 346 K CB 0.307 32.812 32.500 0.008 0.000 1.008 346 K HN 0.679 nan 8.250 nan 0.000 0.490 347 N N 0.349 119.048 118.700 -0.001 0.000 2.369 347 N HA 0.030 4.770 4.740 0.000 0.000 0.287 347 N C 0.434 175.938 175.510 -0.009 0.000 1.067 347 N CA 0.178 53.224 53.050 -0.007 0.000 0.888 347 N CB 1.730 40.210 38.487 -0.011 0.000 1.616 347 N HN 0.716 nan 8.380 nan 0.000 0.482 348 T N -0.028 114.518 114.554 -0.015 0.000 2.731 348 T HA -0.277 4.073 4.350 0.000 0.000 0.263 348 T C 1.208 175.901 174.700 -0.012 0.000 1.033 348 T CA 1.507 63.597 62.100 -0.016 0.000 1.160 348 T CB -0.967 67.886 68.868 -0.025 0.000 0.849 348 T HN 0.870 nan 8.240 nan 0.000 0.469 349 C N 0.934 120.227 119.300 -0.011 0.000 0.168 349 C HA -0.058 4.402 4.460 0.000 0.000 0.017 349 C C -2.513 172.473 174.990 -0.006 0.000 0.171 349 C CA -0.924 58.090 59.018 -0.007 0.000 0.499 349 C CB -1.184 26.554 27.740 -0.003 0.000 3.212 349 C HN 0.603 nan 8.230 nan 0.000 1.118 350 P HA 0.258 nan 4.420 nan 0.000 0.250 350 P C 0.894 178.194 177.300 -0.000 0.000 1.161 350 P CA 2.631 65.732 63.100 0.002 0.000 0.863 350 P CB -0.328 31.378 31.700 0.010 0.000 0.827 351 G N 2.644 111.441 108.800 -0.006 0.000 5.059 351 G HA2 -0.383 3.577 3.960 0.000 0.000 0.336 351 G HA3 -0.383 3.577 3.960 0.000 0.000 0.336 351 G C 0.573 175.469 174.900 -0.006 0.000 1.364 351 G CA 1.288 46.384 45.100 -0.007 0.000 1.020 351 G HN 0.859 nan 8.290 nan 0.000 0.807 355 S N 0.348 116.044 115.700 -0.007 0.000 4.573 355 S HA 0.109 4.579 4.470 0.000 0.000 0.281 355 S C 1.651 176.245 174.600 -0.010 0.000 0.666 355 S CA 1.264 59.457 58.200 -0.011 0.000 1.245 355 S CB -1.318 61.874 63.200 -0.014 0.000 2.270 355 S HN 2.366 nan 8.310 nan 0.000 0.329 356 A N 0.305 123.119 122.820 -0.010 0.000 3.925 356 A HA -0.319 4.001 4.320 0.000 0.000 0.247 356 A C 1.991 179.572 177.584 -0.005 0.000 0.630 356 A CA 2.427 54.459 52.037 -0.009 0.000 1.174 356 A CB -2.355 16.639 19.000 -0.010 0.000 1.222 356 A HN 2.013 nan 8.150 nan 0.000 0.676 357 L N -2.824 118.397 121.223 -0.004 0.000 2.131 357 L HA 0.669 5.009 4.340 0.000 0.000 0.206 357 L C 2.099 178.969 176.870 0.000 0.000 1.087 357 L CA 3.007 57.846 54.840 -0.002 0.000 0.767 357 L CB -1.744 40.314 42.059 -0.002 0.000 0.917 357 L HN 2.118 nan 8.230 nan 0.000 0.441 358 R N -0.029 120.471 120.500 0.000 0.000 3.033 358 R HA 0.530 4.870 4.340 0.000 0.000 0.236 358 R C -2.944 173.358 176.300 0.003 0.000 1.774 358 R CA -0.793 55.308 56.100 0.003 0.000 1.401 358 R CB -1.378 28.924 30.300 0.004 0.000 1.539 358 R HN 0.403 nan 8.270 nan 0.000 0.618 359 P HA 0.127 nan 4.420 nan 0.000 0.254 359 P C 0.623 177.927 177.300 0.008 0.000 1.186 359 P CA 1.068 64.169 63.100 0.002 0.000 0.868 359 P CB 1.038 32.739 31.700 0.001 0.000 0.856 360 S N 2.771 118.476 115.700 0.008 0.000 3.120 360 S HA 0.429 4.899 4.470 0.000 0.000 0.259 360 S C 0.873 175.484 174.600 0.017 0.000 1.191 360 S CA 0.268 58.476 58.200 0.014 0.000 1.257 360 S CB -0.696 62.511 63.200 0.011 0.000 0.964 360 S HN 0.512 nan 8.310 nan 0.000 0.473 361 G N -0.126 108.684 108.800 0.017 0.000 2.547 361 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 361 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 361 G C -1.858 173.049 174.900 0.012 0.000 1.471 361 G CA -0.597 44.513 45.100 0.016 0.000 0.798 361 G HN 0.276 nan 8.290 nan 0.000 0.504 362 L N 0.649 121.877 121.223 0.008 0.000 2.409 362 L HA 0.603 4.943 4.340 0.000 0.000 0.272 362 L C 0.168 177.031 176.870 -0.012 0.000 0.980 362 L CA -0.882 53.958 54.840 0.001 0.000 0.826 362 L CB 2.333 44.392 42.059 -0.000 0.000 1.268 362 L HN 0.573 nan 8.230 nan 0.000 0.407 363 R N 4.275 124.769 120.500 -0.010 0.000 2.312 363 R HA 0.701 5.041 4.340 0.000 0.000 0.311 363 R C -1.587 174.705 176.300 -0.013 0.000 1.004 363 R CA -0.457 55.630 56.100 -0.022 0.000 0.902 363 R CB 0.854 31.143 30.300 -0.017 0.000 1.073 363 R HN 0.566 nan 8.270 nan 0.000 0.457 364 L N 3.481 124.685 121.223 -0.031 0.000 2.385 364 L HA 0.605 4.945 4.340 0.000 0.000 0.273 364 L C 0.185 177.034 176.870 -0.034 0.000 0.990 364 L CA -0.960 53.875 54.840 -0.008 0.000 0.821 364 L CB 2.274 44.331 42.059 -0.004 0.000 1.279 364 L HN 0.799 nan 8.230 nan 0.000 0.412 365 G N -0.493 108.315 108.800 0.014 0.000 2.498 365 G HA2 0.516 4.476 3.960 0.000 0.000 0.312 365 G HA3 0.516 4.476 3.960 0.000 0.000 0.312 365 G C 0.330 175.283 174.900 0.089 0.000 1.230 365 G CA -0.031 45.067 45.100 -0.002 0.000 0.968 365 G HN 0.609 nan 8.290 nan 0.000 0.481 366 T N -2.055 112.535 114.554 0.060 0.000 3.010 366 T HA 0.255 4.605 4.350 0.000 0.000 0.257 366 T C -0.857 173.974 174.700 0.218 0.000 1.020 366 T CA 0.007 62.173 62.100 0.109 0.000 0.938 366 T CB 0.326 69.004 68.868 -0.317 0.000 1.049 366 T HN 0.238 nan 8.240 nan 0.000 0.522 367 P HA -0.091 nan 4.420 nan 0.000 0.214 367 P C 1.940 179.444 177.300 0.340 0.000 1.169 367 P CA 1.995 65.244 63.100 0.249 0.000 0.908 367 P CB -0.379 31.446 31.700 0.210 0.000 0.791 368 A N -0.617 122.344 122.820 0.234 0.000 1.859 368 A HA -0.228 4.092 4.320 0.000 0.000 0.217 368 A C 2.325 180.180 177.584 0.452 0.000 1.198 368 A CA 2.026 54.191 52.037 0.213 0.000 0.629 368 A CB -1.801 17.181 19.000 -0.031 0.000 0.830 368 A HN 0.118 nan 8.150 nan 0.000 0.446 369 L N -0.829 120.632 121.223 0.397 0.000 2.131 369 L HA -0.146 4.194 4.340 0.000 0.000 0.210 369 L C 2.720 179.793 176.870 0.338 0.000 1.092 369 L CA 1.651 56.688 54.840 0.328 0.000 0.759 369 L CB -0.651 41.525 42.059 0.194 0.000 0.903 369 L HN 0.405 nan 8.230 nan 0.000 0.435 370 T N -1.496 113.336 114.554 0.464 0.000 2.867 370 T HA -0.127 4.223 4.350 0.000 0.000 0.268 370 T C 2.058 177.027 174.700 0.448 0.000 1.057 370 T CA 1.366 63.736 62.100 0.450 0.000 1.136 370 T CB -0.039 69.044 68.868 0.359 0.000 0.874 370 T HN 0.233 nan 8.240 nan 0.000 0.466 371 S N 0.880 116.849 115.700 0.447 0.000 2.442 371 S HA 0.006 4.476 4.470 0.000 0.000 0.236 371 S C 1.961 176.615 174.600 0.089 0.000 1.007 371 S CA 0.583 58.868 58.200 0.141 0.000 0.965 371 S CB -0.114 63.162 63.200 0.127 0.000 0.773 371 S HN 0.357 nan 8.310 nan 0.000 0.504 372 R N 0.785 121.361 120.500 0.127 0.000 2.299 372 R HA 0.146 4.486 4.340 0.000 0.000 0.197 372 R C 0.758 177.057 176.300 -0.001 0.000 0.971 372 R CA 0.478 56.573 56.100 -0.009 0.000 1.030 372 R CB -0.193 30.085 30.300 -0.037 0.000 0.932 372 R HN 0.396 nan 8.270 nan 0.000 0.477 373 G N 1.699 110.544 108.800 0.076 0.000 3.238 373 G HA2 -0.151 3.809 3.960 0.000 0.000 0.684 373 G HA3 -0.151 3.809 3.960 0.000 0.000 0.684 373 G C 0.050 175.000 174.900 0.084 0.000 1.156 373 G CA -0.437 44.705 45.100 0.069 0.000 1.048 373 G HN 0.161 nan 8.290 nan 0.000 0.462 374 E N 1.510 121.828 120.200 0.196 0.000 2.017 374 E HA -0.053 4.297 4.350 0.000 0.000 0.193 374 E C 3.007 179.718 176.600 0.184 0.000 0.997 374 E CA 2.846 59.356 56.400 0.183 0.000 0.804 374 E CB -0.106 29.650 29.700 0.094 0.000 0.757 374 E HN 0.939 nan 8.360 nan 0.000 0.448 375 K N 1.483 121.964 120.400 0.135 0.000 2.044 375 K HA -0.256 4.064 4.320 0.000 0.000 0.210 375 K C 1.706 178.389 176.600 0.139 0.000 1.049 375 K CA 2.174 58.529 56.287 0.113 0.000 0.927 375 K CB -1.282 31.273 32.500 0.091 0.000 0.713 375 K HN 0.146 nan 8.250 nan 0.000 0.443 376 D N -0.653 119.862 120.400 0.190 0.000 2.097 376 D HA -0.089 4.551 4.640 0.000 0.000 0.195 376 D C 1.796 178.194 176.300 0.163 0.000 0.989 376 D CA 1.198 55.356 54.000 0.264 0.000 0.827 376 D CB -0.355 40.591 40.800 0.243 0.000 0.966 376 D HN 0.441 nan 8.370 nan 0.000 0.456 377 F N 1.617 121.660 119.950 0.155 0.000 2.365 377 F HA -0.054 4.473 4.527 0.000 0.000 0.300 377 F C 2.165 177.988 175.800 0.038 0.000 1.090 377 F CA 0.642 58.706 58.000 0.106 0.000 1.408 377 F CB -0.703 38.341 39.000 0.073 0.000 1.060 377 F HN -0.086 nan 8.300 nan 0.000 0.534 383 A N -0.179 122.655 122.820 0.023 0.000 1.940 383 A HA -0.251 4.069 4.320 0.000 0.000 0.219 383 A C 1.839 179.359 177.584 -0.107 0.000 1.176 383 A CA 2.364 54.364 52.037 -0.062 0.000 0.631 383 A CB -0.698 18.225 19.000 -0.128 0.000 0.814 383 A HN 0.705 nan 8.150 nan 0.000 0.446 384 H N -2.048 116.965 119.070 -0.096 0.000 2.395 384 H HA -0.056 4.500 4.556 0.000 0.000 0.299 384 H C 1.891 177.209 175.328 -0.017 0.000 1.070 384 H CA 1.564 57.557 56.048 -0.093 0.000 1.356 384 H CB -0.292 29.308 29.762 -0.269 0.000 1.401 384 H HN 0.540 nan 8.280 nan 0.000 0.524 385 F N 0.781 120.773 119.950 0.071 0.000 2.134 385 F HA -0.135 4.392 4.527 0.000 0.000 0.299 385 F C 2.669 178.485 175.800 0.027 0.000 1.097 385 F CA 0.656 58.668 58.000 0.020 0.000 1.264 385 F CB -0.746 38.229 39.000 -0.043 0.000 1.001 385 F HN 0.063 nan 8.300 nan 0.000 0.479 386 I N -1.051 119.639 120.570 0.200 0.000 2.179 386 I HA -0.335 3.835 4.170 0.000 0.000 0.242 386 I C 2.519 178.681 176.117 0.074 0.000 1.088 386 I CA 1.623 62.974 61.300 0.085 0.000 1.357 386 I CB -0.612 37.387 38.000 -0.002 0.000 1.051 386 I HN 0.139 nan 8.210 nan 0.000 0.409 387 H N 1.755 120.816 119.070 -0.016 0.000 2.265 387 H HA -0.202 4.354 4.556 0.000 0.000 0.295 387 H C 2.377 177.789 175.328 0.140 0.000 1.084 387 H CA 2.066 58.159 56.048 0.076 0.000 1.261 387 H CB -0.133 29.687 29.762 0.096 0.000 1.360 387 H HN 0.092 nan 8.280 nan 0.000 0.487 388 R N -0.658 119.862 120.500 0.035 0.000 2.105 388 R HA -0.097 4.243 4.340 0.000 0.000 0.239 388 R C 2.709 179.002 176.300 -0.012 0.000 1.135 388 R CA 1.097 57.181 56.100 -0.027 0.000 0.967 388 R CB -0.639 29.718 30.300 0.096 0.000 0.861 388 R HN 0.527 nan 8.270 nan 0.000 0.442 389 G N 1.515 110.339 108.800 0.040 0.000 2.440 389 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 389 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 389 G C 1.060 175.969 174.900 0.016 0.000 1.154 389 G CA 0.370 45.489 45.100 0.032 0.000 0.767 389 G HN 0.127 nan 8.290 nan 0.000 0.552 390 I N 1.991 122.575 120.570 0.023 0.000 3.443 390 I HA -0.003 4.167 4.170 0.000 0.000 0.312 390 I C 1.829 177.949 176.117 0.004 0.000 1.155 390 I CA -0.258 61.074 61.300 0.053 0.000 1.210 390 I CB -1.297 36.816 38.000 0.189 0.000 0.999 390 I HN 0.130 nan 8.210 nan 0.000 0.537 391 L N 0.716 121.925 121.223 -0.023 0.000 4.651 391 L HA -0.396 3.944 4.340 0.000 0.000 0.468 391 L C 1.618 178.488 176.870 0.001 0.000 0.958 391 L CA 2.348 57.184 54.840 -0.007 0.000 0.898 391 L CB -1.228 40.832 42.059 0.001 0.000 1.524 391 L HN 0.398 nan 8.230 nan 0.000 1.142 392 T N -2.015 112.542 114.554 0.004 0.000 2.988 392 T HA 0.327 4.677 4.350 0.000 0.000 0.240 392 T C 1.124 175.829 174.700 0.009 0.000 1.014 392 T CA 0.435 62.542 62.100 0.011 0.000 1.155 392 T CB -0.349 68.533 68.868 0.023 0.000 0.872 392 T HN 0.355 nan 8.240 nan 0.000 0.440 393 V N 2.499 122.418 119.914 0.008 0.000 2.509 393 V HA 0.299 4.419 4.120 0.000 0.000 0.297 393 V C 0.600 176.694 176.094 0.000 0.000 1.014 393 V CA 0.608 62.910 62.300 0.004 0.000 1.127 393 V CB -0.617 31.205 31.823 -0.001 0.000 0.925 393 V HN 0.504 nan 8.190 nan 0.000 0.480 394 D N 1.789 122.190 120.400 0.002 0.000 2.316 394 D HA -0.149 4.491 4.640 0.000 0.000 0.205 394 D C 0.804 177.104 176.300 0.001 0.000 0.803 394 D CA 0.966 54.967 54.000 0.001 0.000 0.961 394 D CB -1.074 39.726 40.800 -0.001 0.000 1.426 394 D HN 0.823 nan 8.370 nan 0.000 0.654 395 D N 0.387 120.788 120.400 0.001 0.000 2.676 395 D HA 0.221 4.861 4.640 0.000 0.000 0.239 395 D C 0.816 177.117 176.300 0.002 0.000 1.213 395 D CA 0.381 54.382 54.000 0.001 0.000 0.835 395 D CB -0.188 40.612 40.800 0.002 0.000 1.009 395 D HN 0.248 nan 8.370 nan 0.000 0.479 396 R N -0.705 119.796 120.500 0.002 0.000 4.119 396 R HA -0.324 4.016 4.340 0.000 0.000 0.421 396 R C 0.932 177.233 176.300 0.002 0.000 0.954 396 R CA 1.028 57.129 56.100 0.002 0.000 1.727 396 R CB -2.460 27.841 30.300 0.002 0.000 2.374 396 R HN 0.291 nan 8.270 nan 0.000 0.515 397 A N -0.136 122.685 122.820 0.002 0.000 2.303 397 A HA -0.166 4.154 4.320 0.000 0.000 0.286 397 A C 1.338 178.924 177.584 0.003 0.000 1.429 397 A CA 2.197 54.236 52.037 0.003 0.000 0.738 397 A CB -2.078 16.924 19.000 0.003 0.000 1.149 397 A HN 0.892 nan 8.150 nan 0.000 0.364 398 T N -0.630 113.925 114.554 0.002 0.000 2.793 398 T HA 0.391 4.741 4.350 0.000 0.000 0.228 398 T C 1.437 176.139 174.700 0.003 0.000 1.086 398 T CA 2.323 64.424 62.100 0.002 0.000 1.743 398 T CB -0.192 68.677 68.868 0.002 0.000 1.187 398 T HN 1.655 nan 8.240 nan 0.000 0.404 399 K N -1.815 118.587 120.400 0.004 0.000 3.412 399 K HA -0.049 4.271 4.320 0.000 0.000 0.298 399 K C 1.486 178.088 176.600 0.003 0.000 0.797 399 K CA 1.937 58.226 56.287 0.003 0.000 1.298 399 K CB -1.700 30.802 32.500 0.003 0.000 1.176 399 K HN 0.589 nan 8.250 nan 0.000 0.577 400 E N 1.390 121.591 120.200 0.003 0.000 2.318 400 E HA 0.179 4.529 4.350 0.000 0.000 0.193 400 E C 1.947 178.549 176.600 0.002 0.000 0.998 400 E CA 1.383 57.785 56.400 0.002 0.000 0.859 400 E CB -0.568 29.133 29.700 0.002 0.000 0.812 400 E HN 0.542 nan 8.360 nan 0.000 0.492 401 K N 0.138 120.540 120.400 0.003 0.000 2.366 401 K HA 0.374 4.694 4.320 0.000 0.000 0.198 401 K C 2.104 178.706 176.600 0.003 0.000 1.044 401 K CA 1.139 57.428 56.287 0.003 0.000 0.973 401 K CB -0.553 31.949 32.500 0.003 0.000 0.767 401 K HN 0.352 nan 8.250 nan 0.000 0.475 402 L N -0.062 121.163 121.223 0.003 0.000 2.209 402 L HA 0.380 4.720 4.340 0.000 0.000 0.207 402 L C 1.817 178.688 176.870 0.002 0.000 1.094 402 L CA 1.186 56.028 54.840 0.003 0.000 0.790 402 L CB -0.121 41.940 42.059 0.003 0.000 0.932 402 L HN 0.240 nan 8.230 nan 0.000 0.447 403 A N 0.727 123.548 122.820 0.002 0.000 3.048 403 A HA 0.227 4.547 4.320 0.000 0.000 0.264 403 A C -0.148 177.437 177.584 0.002 0.000 1.796 403 A CA -0.091 51.947 52.037 0.002 0.000 1.445 403 A CB -0.906 18.095 19.000 0.002 0.000 1.074 403 A HN 0.334 nan 8.150 nan 0.000 0.621 404 E N 0.971 121.172 120.200 0.002 0.000 2.255 404 E HA 0.363 4.713 4.350 0.000 0.000 0.256 404 E C -0.151 176.450 176.600 0.003 0.000 0.887 404 E CA -0.316 56.086 56.400 0.002 0.000 0.782 404 E CB 1.384 31.085 29.700 0.002 0.000 1.214 404 E HN 0.661 nan 8.360 nan 0.000 0.417 405 K N 2.335 122.736 120.400 0.003 0.000 1.496 405 K HA -0.127 4.193 4.320 0.000 0.000 0.103 405 K C 0.780 177.382 176.600 0.004 0.000 2.186 405 K CA 0.340 56.629 56.287 0.003 0.000 0.945 405 K CB -0.122 32.380 32.500 0.003 0.000 2.369 405 K HN 0.266 nan 8.250 nan 0.000 0.325 406 Q N 1.285 121.086 119.800 0.003 0.000 1.760 406 Q HA -0.335 4.005 4.340 0.000 0.000 0.155 406 Q C 1.247 177.249 176.000 0.002 0.000 0.873 406 Q CA 2.687 58.491 55.803 0.002 0.000 1.619 406 Q CB -0.681 28.058 28.738 0.002 0.000 1.927 406 Q HN 0.534 nan 8.270 nan 0.000 0.695 407 R N -1.137 119.365 120.500 0.003 0.000 2.066 407 R HA -0.064 4.276 4.340 0.000 0.000 0.232 407 R C 1.974 178.277 176.300 0.006 0.000 1.131 407 R CA 1.548 57.651 56.100 0.004 0.000 0.955 407 R CB -0.421 29.882 30.300 0.005 0.000 0.851 407 R HN 0.347 nan 8.270 nan 0.000 0.432 408 A N 0.543 123.367 122.820 0.007 0.000 1.902 408 A HA -0.094 4.226 4.320 0.000 0.000 0.217 408 A C 2.321 179.910 177.584 0.009 0.000 1.181 408 A CA 1.498 53.541 52.037 0.009 0.000 0.623 408 A CB -0.697 18.308 19.000 0.009 0.000 0.818 408 A HN 0.233 nan 8.150 nan 0.000 0.443 409 V N 0.463 120.380 119.914 0.005 0.000 2.282 409 V HA -0.275 3.845 4.120 0.000 0.000 0.249 409 V C 2.124 178.217 176.094 -0.003 0.000 1.057 409 V CA 2.118 64.419 62.300 0.001 0.000 1.032 409 V CB -0.790 31.033 31.823 -0.000 0.000 0.645 409 V HN 0.519 nan 8.190 nan 0.000 0.447 410 R N -0.052 120.447 120.500 -0.001 0.000 2.514 410 R HA -0.016 4.324 4.340 0.000 0.000 0.216 410 R C 1.714 178.013 176.300 -0.001 0.000 1.295 410 R CA 0.055 56.153 56.100 -0.003 0.000 1.246 410 R CB -0.753 29.547 30.300 -0.001 0.000 1.057 410 R HN 0.357 nan 8.270 nan 0.000 0.490 411 L N 1.053 122.286 121.223 0.016 0.000 2.660 411 L HA -0.490 3.850 4.340 0.000 0.000 0.214 411 L C 2.164 179.003 176.870 -0.051 0.000 1.131 411 L CA 2.653 57.502 54.840 0.015 0.000 0.849 411 L CB -0.638 41.437 42.059 0.027 0.000 0.944 411 L HN 0.331 nan 8.230 nan 0.000 0.446 412 R N -1.442 119.029 120.500 -0.047 0.000 2.103 412 R HA -0.256 4.084 4.340 0.000 0.000 0.242 412 R C 2.278 178.532 176.300 -0.077 0.000 1.142 412 R CA 2.701 58.759 56.100 -0.070 0.000 0.960 412 R CB -0.376 29.900 30.300 -0.040 0.000 0.858 412 R HN 0.750 nan 8.270 nan 0.000 0.439 413 Q N 1.351 121.125 119.800 -0.043 0.000 1.975 413 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 413 Q C 0.923 176.899 176.000 -0.040 0.000 0.990 413 Q CA 1.898 57.684 55.803 -0.029 0.000 0.845 413 Q CB -0.987 27.748 28.738 -0.004 0.000 0.913 413 Q HN 0.689 nan 8.270 nan 0.000 0.420 414 E N 0.776 120.959 120.200 -0.028 0.000 2.413 414 E HA 0.172 4.522 4.350 0.000 0.000 0.277 414 E C 0.258 176.731 176.600 -0.212 0.000 1.114 414 E CA 0.271 56.670 56.400 -0.002 0.000 1.111 414 E CB -0.585 29.207 29.700 0.154 0.000 1.066 414 E HN 0.524 nan 8.360 nan 0.000 0.454 415 S N -0.269 115.432 115.700 0.002 0.000 1.707 415 S HA -0.321 4.149 4.470 0.000 0.000 0.235 415 S C 0.857 175.503 174.600 0.077 0.000 0.875 415 S CA 1.429 59.652 58.200 0.038 0.000 1.437 415 S CB -1.230 62.009 63.200 0.065 0.000 1.819 415 S HN 0.678 nan 8.310 nan 0.000 0.531 416 F N 3.098 123.033 119.950 -0.025 0.000 2.146 416 F HA 0.337 4.864 4.527 0.000 0.000 0.298 416 F C 1.638 177.430 175.800 -0.014 0.000 1.096 416 F CA 1.686 59.702 58.000 0.026 0.000 1.275 416 F CB -0.724 38.360 39.000 0.140 0.000 1.008 416 F HN 0.451 nan 8.300 nan 0.000 0.480 417 A N 0.774 123.513 122.820 -0.135 0.000 2.933 417 A HA 0.113 4.433 4.320 0.000 0.000 0.186 417 A C 0.463 177.909 177.584 -0.231 0.000 2.018 417 A CA -0.088 51.800 52.037 -0.249 0.000 0.978 417 A CB -1.358 17.589 19.000 -0.088 0.000 1.847 417 A HN 0.320 nan 8.150 nan 0.000 0.825 418 F N 0.000 119.921 119.950 -0.048 0.000 2.286 418 F HA 0.000 4.527 4.527 0.000 0.000 0.279 418 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 418 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 418 F HN 0.000 nan 8.300 nan 0.000 0.574