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 3ocg_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XXXXXXXXXX XTRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.719 176.600 0.198 0.000 1.382 4 E CA 0.000 56.515 56.400 0.192 0.000 0.976 4 E CB 0.000 29.833 29.700 0.222 0.000 0.812 5 R N 0.788 121.383 120.500 0.159 0.000 2.096 5 R HA -0.036 4.293 4.340 -0.019 0.000 0.240 5 R C -1.216 175.131 176.300 0.080 0.000 1.139 5 R CA 1.715 57.874 56.100 0.098 0.000 0.952 5 R CB -1.166 29.176 30.300 0.069 0.000 0.854 5 R HN 0.264 nan 8.270 nan 0.000 0.436 6 P HA 0.118 nan 4.420 nan 0.000 0.276 6 P C -1.110 176.211 177.300 0.035 0.000 1.261 6 P CA 0.024 63.095 63.100 -0.048 0.000 0.800 6 P CB 0.873 32.425 31.700 -0.247 0.000 1.066 7 T N 0.845 115.387 114.554 -0.020 0.000 2.771 7 T HA 0.402 4.741 4.350 -0.019 0.000 0.291 7 T C 0.004 174.739 174.700 0.059 0.000 0.954 7 T CA -0.007 62.145 62.100 0.086 0.000 1.045 7 T CB -0.189 68.713 68.868 0.057 0.000 0.917 7 T HN 0.130 nan 8.240 nan 0.000 0.484 8 F N 2.783 122.762 119.950 0.048 0.000 2.379 8 F HA 0.511 5.027 4.527 -0.019 0.000 0.332 8 F C 0.122 176.009 175.800 0.144 0.000 1.096 8 F CA -0.948 57.083 58.000 0.051 0.000 1.105 8 F CB 0.983 39.986 39.000 0.005 0.000 1.189 8 F HN 0.608 nan 8.300 nan 0.000 0.515 9 Y N 0.303 120.696 120.300 0.156 0.000 2.462 9 Y HA 0.742 5.280 4.550 -0.019 0.000 0.346 9 Y C -1.007 174.989 175.900 0.160 0.000 0.976 9 Y CA -1.825 56.351 58.100 0.126 0.000 1.044 9 Y CB 0.999 39.500 38.460 0.069 0.000 1.230 9 Y HN 0.482 nan 8.280 nan 0.000 0.455 10 R N 3.289 123.879 120.500 0.149 0.000 2.486 10 R HA 0.531 4.859 4.340 -0.019 0.000 0.286 10 R C -0.900 175.484 176.300 0.139 0.000 0.999 10 R CA -0.897 55.264 56.100 0.101 0.000 0.993 10 R CB 1.685 32.060 30.300 0.125 0.000 1.084 10 R HN 0.948 nan 8.270 nan 0.000 0.487 11 Q N 0.342 120.219 119.800 0.128 0.000 2.633 11 Q HA 0.282 4.611 4.340 -0.019 0.000 0.289 11 Q C -1.557 174.535 176.000 0.153 0.000 0.940 11 Q CA -0.928 54.958 55.803 0.139 0.000 0.785 11 Q CB 1.806 30.627 28.738 0.139 0.000 1.467 11 Q HN 0.518 nan 8.270 nan 0.000 0.401 12 E N 1.483 121.752 120.200 0.116 0.000 2.081 12 E HA 0.454 4.793 4.350 -0.019 0.000 0.276 12 E C -1.282 175.358 176.600 0.068 0.000 0.950 12 E CA -0.377 56.097 56.400 0.123 0.000 0.776 12 E CB 1.228 30.985 29.700 0.095 0.000 1.094 12 E HN 0.389 nan 8.360 nan 0.000 0.402 13 L N 4.844 126.111 121.223 0.073 0.000 2.333 13 L HA 0.401 4.730 4.340 -0.019 0.000 0.280 13 L C 0.390 177.284 176.870 0.040 0.000 1.004 13 L CA -0.468 54.313 54.840 -0.098 0.000 0.820 13 L CB 1.102 42.825 42.059 -0.560 0.000 1.247 13 L HN 0.674 nan 8.230 nan 0.000 0.416 14 N N 2.395 121.102 118.700 0.012 0.000 1.461 14 N HA -0.262 4.466 4.740 -0.019 0.000 0.168 14 N C 0.101 175.649 175.510 0.064 0.000 0.819 14 N CA 1.242 54.320 53.050 0.047 0.000 1.102 14 N CB -0.463 38.077 38.487 0.088 0.000 1.378 14 N HN 0.545 nan 8.380 nan 0.000 0.466 15 K N 0.845 121.293 120.400 0.079 0.000 2.618 15 K HA 0.347 4.655 4.320 -0.019 0.000 0.207 15 K C -0.347 176.305 176.600 0.087 0.000 1.058 15 K CA 0.069 56.396 56.287 0.066 0.000 1.086 15 K CB 1.079 33.604 32.500 0.041 0.000 0.827 15 K HN 0.371 nan 8.250 nan 0.000 0.481 16 T N 0.716 115.357 114.554 0.146 0.000 2.903 16 T HA 0.383 4.722 4.350 -0.019 0.000 0.299 16 T C -1.174 173.691 174.700 0.275 0.000 1.093 16 T CA -0.937 61.266 62.100 0.171 0.000 1.002 16 T CB 0.903 69.847 68.868 0.127 0.000 1.127 16 T HN 0.161 nan 8.240 nan 0.000 0.488 17 I N 1.467 122.156 120.570 0.199 0.000 2.396 17 I HA 0.452 4.611 4.170 -0.019 0.000 0.289 17 I C -1.179 175.105 176.117 0.279 0.000 1.056 17 I CA -0.665 60.767 61.300 0.220 0.000 1.365 17 I CB -0.258 37.817 38.000 0.126 0.000 1.407 17 I HN 0.592 nan 8.210 nan 0.000 0.509 18 W N 5.173 126.533 121.300 0.100 0.000 2.429 18 W HA 0.551 5.199 4.660 -0.020 0.000 0.314 18 W C 0.151 176.708 176.519 0.063 0.000 1.062 18 W CA -0.453 56.987 57.345 0.158 0.000 1.211 18 W CB 1.291 30.823 29.460 0.121 0.000 1.305 18 W HN 0.581 nan 8.180 nan 0.000 0.476 19 E N 3.359 123.702 120.200 0.239 0.000 2.331 19 E HA 0.456 4.794 4.350 -0.019 0.000 0.243 19 E C -1.240 175.397 176.600 0.061 0.000 0.925 19 E CA -0.465 56.003 56.400 0.113 0.000 0.760 19 E CB 0.860 30.651 29.700 0.151 0.000 1.254 19 E HN 0.334 nan 8.360 nan 0.000 0.419 20 V N 1.200 121.073 119.914 -0.068 0.000 3.046 20 V HA 0.762 4.870 4.120 -0.019 0.000 0.316 20 V C -2.728 173.052 176.094 -0.524 0.000 1.104 20 V CA -2.812 59.359 62.300 -0.215 0.000 1.006 20 V CB 1.492 33.278 31.823 -0.063 0.000 1.058 20 V HN 0.447 nan 8.190 nan 0.000 0.440 21 P HA 0.208 nan 4.420 nan 0.000 0.271 21 P C 0.609 177.794 177.300 -0.191 0.000 1.233 21 P CA -0.065 62.517 63.100 -0.862 0.000 0.789 21 P CB 0.449 31.561 31.700 -0.981 0.000 0.951 22 E N 1.533 121.661 120.200 -0.120 0.000 2.265 22 E HA -0.214 4.125 4.350 -0.019 0.000 0.196 22 E C 1.723 178.248 176.600 -0.126 0.000 0.996 22 E CA 1.028 57.403 56.400 -0.040 0.000 0.832 22 E CB -0.202 29.438 29.700 -0.099 0.000 0.756 22 E HN 0.534 nan 8.360 nan 0.000 0.491 23 R N 0.196 120.505 120.500 -0.319 0.000 2.193 23 R HA -0.100 4.228 4.340 -0.019 0.000 0.229 23 R C 0.229 176.279 176.300 -0.417 0.000 1.110 23 R CA 0.799 56.633 56.100 -0.445 0.000 0.988 23 R CB -0.458 29.436 30.300 -0.677 0.000 0.871 23 R HN 0.050 nan 8.270 nan 0.000 0.458 24 Y N 2.156 122.462 120.300 0.010 0.000 2.404 24 Y HA 0.349 4.888 4.550 -0.019 0.000 0.344 24 Y C 0.129 176.156 175.900 0.211 0.000 0.970 24 Y CA -0.856 57.295 58.100 0.085 0.000 1.180 24 Y CB 0.897 39.389 38.460 0.054 0.000 1.138 24 Y HN -0.035 nan 8.280 nan 0.000 0.510 25 Q N 1.922 121.922 119.800 0.335 0.000 2.416 25 Q HA 0.351 4.680 4.340 -0.019 0.000 0.279 25 Q C -0.071 176.075 176.000 0.243 0.000 1.101 25 Q CA -0.872 55.094 55.803 0.272 0.000 0.830 25 Q CB 1.746 30.596 28.738 0.188 0.000 1.402 25 Q HN 0.749 nan 8.270 nan 0.000 0.445 26 N N 0.384 119.180 118.700 0.160 0.000 2.727 26 N HA -0.189 4.540 4.740 -0.019 0.000 0.249 26 N C -0.482 175.076 175.510 0.080 0.000 1.048 26 N CA 0.402 53.508 53.050 0.094 0.000 0.714 26 N CB -1.576 36.941 38.487 0.049 0.000 0.959 26 N HN 0.501 nan 8.380 nan 0.000 0.544 27 L N 0.727 121.997 121.223 0.077 0.000 2.584 27 L HA 0.035 4.364 4.340 -0.019 0.000 0.272 27 L C 0.766 177.573 176.870 -0.105 0.000 1.195 27 L CA 0.570 55.390 54.840 -0.033 0.000 0.920 27 L CB 0.034 42.014 42.059 -0.132 0.000 1.173 27 L HN 0.240 nan 8.230 nan 0.000 0.489 28 S N 3.144 118.780 115.700 -0.107 0.000 2.594 28 S HA 0.594 5.052 4.470 -0.019 0.000 0.296 28 S C -2.630 171.894 174.600 -0.128 0.000 1.124 28 S CA -1.807 56.330 58.200 -0.105 0.000 1.011 28 S CB 1.942 65.116 63.200 -0.044 0.000 1.016 28 S HN 0.291 nan 8.310 nan 0.000 0.485 29 P HA 0.159 nan 4.420 nan 0.000 0.267 29 P C 0.188 177.458 177.300 -0.050 0.000 1.200 29 P CA -0.309 62.723 63.100 -0.114 0.000 0.772 29 P CB 0.623 32.268 31.700 -0.092 0.000 0.855 30 V N 0.946 120.847 119.914 -0.022 0.000 3.001 30 V HA 0.527 4.635 4.120 -0.019 0.000 0.228 30 V C 0.931 177.029 176.094 0.005 0.000 1.204 30 V CA 1.315 63.615 62.300 -0.000 0.000 1.247 30 V CB -0.303 31.529 31.823 0.014 0.000 1.093 30 V HN 0.830 nan 8.190 nan 0.000 0.504 31 G N -0.481 108.328 108.800 0.014 0.000 2.428 31 G HA2 0.564 4.512 3.960 -0.019 0.000 0.304 31 G HA3 0.564 4.512 3.960 -0.019 0.000 0.304 31 G C -0.850 174.062 174.900 0.020 0.000 1.303 31 G CA 0.497 45.604 45.100 0.012 0.000 0.825 31 G HN 0.702 nan 8.290 nan 0.000 0.484 32 S N -2.731 112.970 115.700 0.001 0.000 3.287 32 S HA 0.947 5.406 4.470 -0.019 0.000 0.324 32 S C 0.515 175.088 174.600 -0.045 0.000 1.205 32 S CA 0.576 58.767 58.200 -0.015 0.000 1.020 32 S CB 1.265 64.457 63.200 -0.015 0.000 1.398 32 S HN 2.433 nan 8.310 nan 0.000 0.679 33 G N 0.351 109.096 108.800 -0.091 0.000 3.468 33 G HA2 0.577 4.526 3.960 -0.019 0.000 0.116 33 G HA3 0.577 4.526 3.960 -0.019 0.000 0.116 33 G C 0.127 174.876 174.900 -0.252 0.000 1.119 33 G CA 0.599 45.609 45.100 -0.150 0.000 1.377 33 G HN 1.817 nan 8.290 nan 0.000 0.601 34 A N -1.285 121.262 122.820 -0.455 0.000 2.584 34 A HA 0.562 4.871 4.320 -0.019 0.000 0.220 34 A C 0.572 177.723 177.584 -0.722 0.000 1.182 34 A CA 0.515 52.198 52.037 -0.590 0.000 1.043 34 A CB -0.030 18.548 19.000 -0.703 0.000 1.164 34 A HN 0.527 nan 8.150 nan 0.000 0.506 35 Y N -0.666 119.547 120.300 -0.145 0.000 2.452 35 Y HA 0.518 5.056 4.550 -0.020 0.000 0.262 35 Y C 1.171 176.910 175.900 -0.268 0.000 1.089 35 Y CA -0.418 57.531 58.100 -0.251 0.000 1.262 35 Y CB 1.048 39.360 38.460 -0.247 0.000 1.236 35 Y HN 0.532 nan 8.280 nan 0.000 0.512 36 G N 0.633 109.375 108.800 -0.095 0.000 1.843 36 G HA2 0.318 4.266 3.960 -0.019 0.000 0.278 36 G HA3 0.318 4.266 3.960 -0.019 0.000 0.278 36 G C -0.920 173.946 174.900 -0.058 0.000 1.708 36 G CA -0.598 44.423 45.100 -0.132 0.000 0.918 36 G HN 0.161 nan 8.290 nan 0.000 0.661 37 S N 0.242 115.942 115.700 -0.000 0.000 2.576 37 S HA 0.680 5.139 4.470 -0.019 0.000 0.276 37 S C 0.550 175.290 174.600 0.233 0.000 1.339 37 S CA -0.018 58.249 58.200 0.112 0.000 1.039 37 S CB 1.871 65.169 63.200 0.164 0.000 0.902 37 S HN 2.029 nan 8.310 nan 0.000 0.516 38 V N 1.985 122.014 119.914 0.192 0.000 2.628 38 V HA 0.707 4.815 4.120 -0.019 0.000 0.306 38 V C -0.587 175.582 176.094 0.125 0.000 1.045 38 V CA -0.720 61.706 62.300 0.211 0.000 0.905 38 V CB 0.870 32.755 31.823 0.103 0.000 0.997 38 V HN 1.163 nan 8.190 nan 0.000 0.436 39 C N 5.385 124.738 119.300 0.088 0.000 2.456 39 C HA 0.876 5.325 4.460 -0.019 0.000 0.325 39 C C 0.747 175.731 174.990 -0.009 0.000 1.217 39 C CA -0.303 58.648 59.018 -0.112 0.000 1.687 39 C CB 0.991 28.453 27.740 -0.464 0.000 2.270 39 C HN 1.226 nan 8.230 nan 0.000 0.499 40 A N 2.279 125.092 122.820 -0.012 0.000 2.363 40 A HA 0.779 5.087 4.320 -0.019 0.000 0.270 40 A C 0.059 177.676 177.584 0.056 0.000 1.121 40 A CA 0.114 52.173 52.037 0.037 0.000 0.800 40 A CB 0.296 19.318 19.000 0.037 0.000 1.052 40 A HN 1.409 nan 8.150 nan 0.000 0.493 41 A N 1.410 124.296 122.820 0.109 0.000 2.569 41 A HA 0.764 5.072 4.320 -0.019 0.000 0.290 41 A C -1.304 176.430 177.584 0.249 0.000 1.136 41 A CA -0.476 51.664 52.037 0.173 0.000 0.710 41 A CB 0.950 20.060 19.000 0.183 0.000 1.303 41 A HN 1.414 nan 8.150 nan 0.000 0.413 42 F N 1.236 121.268 119.950 0.136 0.000 2.426 42 F HA 0.481 4.997 4.527 -0.019 0.000 0.348 42 F C -0.368 175.516 175.800 0.140 0.000 1.124 42 F CA -0.608 57.461 58.000 0.115 0.000 1.008 42 F CB 1.290 40.330 39.000 0.067 0.000 1.139 42 F HN 0.535 nan 8.300 nan 0.000 0.452 43 D N 4.667 124.809 120.400 -0.429 0.000 2.352 43 D HA 0.100 4.728 4.640 -0.019 0.000 0.245 43 D C 1.027 176.960 176.300 -0.612 0.000 1.224 43 D CA 0.305 54.100 54.000 -0.340 0.000 0.879 43 D CB 1.580 42.271 40.800 -0.181 0.000 1.057 43 D HN 0.701 nan 8.370 nan 0.000 0.491 44 T N 3.443 117.812 114.554 -0.308 0.000 2.720 44 T HA -0.177 4.161 4.350 -0.019 0.000 0.268 44 T C 1.718 176.325 174.700 -0.155 0.000 1.037 44 T CA 1.052 63.080 62.100 -0.120 0.000 1.144 44 T CB 0.061 68.918 68.868 -0.017 0.000 0.864 44 T HN 0.431 nan 8.240 nan 0.000 0.444 45 K N 0.396 120.676 120.400 -0.201 0.000 2.057 45 K HA -0.121 4.187 4.320 -0.019 0.000 0.207 45 K C 2.339 178.867 176.600 -0.121 0.000 1.049 45 K CA 1.765 57.964 56.287 -0.147 0.000 0.931 45 K CB -0.108 32.297 32.500 -0.157 0.000 0.714 45 K HN 0.514 nan 8.250 nan 0.000 0.440 46 T N -4.370 110.088 114.554 -0.160 0.000 3.022 46 T HA 0.198 4.537 4.350 -0.019 0.000 0.250 46 T C 1.228 175.843 174.700 -0.141 0.000 1.060 46 T CA 0.660 62.691 62.100 -0.115 0.000 1.013 46 T CB 0.595 69.420 68.868 -0.072 0.000 0.982 46 T HN 0.354 nan 8.240 nan 0.000 0.508 47 G N 1.284 109.908 108.800 -0.294 0.000 2.162 47 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.260 47 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.260 47 G C -0.100 174.607 174.900 -0.322 0.000 0.976 47 G CA 0.440 45.368 45.100 -0.287 0.000 0.655 47 G HN 0.640 nan 8.290 nan 0.000 0.533 48 L N -0.155 120.861 121.223 -0.345 0.000 2.360 48 L HA 0.586 4.915 4.340 -0.019 0.000 0.271 48 L C 1.172 177.956 176.870 -0.143 0.000 1.057 48 L CA -1.109 53.653 54.840 -0.129 0.000 0.803 48 L CB 1.076 43.139 42.059 0.007 0.000 1.207 48 L HN 0.072 nan 8.230 nan 0.000 0.445 49 R N 1.151 121.690 120.500 0.065 0.000 2.340 49 R HA 0.427 4.756 4.340 -0.019 0.000 0.300 49 R C -0.806 175.567 176.300 0.121 0.000 1.069 49 R CA -0.358 55.822 56.100 0.132 0.000 0.984 49 R CB 1.245 31.645 30.300 0.167 0.000 1.003 49 R HN 0.448 nan 8.270 nan 0.000 0.459 50 V N -0.599 119.385 119.914 0.116 0.000 3.046 50 V HA 0.875 4.984 4.120 -0.019 0.000 0.316 50 V C -0.442 175.703 176.094 0.084 0.000 1.104 50 V CA -1.226 61.132 62.300 0.096 0.000 1.006 50 V CB 1.953 33.828 31.823 0.085 0.000 1.058 50 V HN 0.781 nan 8.190 nan 0.000 0.440 51 A N 1.899 124.756 122.820 0.061 0.000 2.288 51 A HA 0.820 5.128 4.320 -0.019 0.000 0.320 51 A C -0.573 177.036 177.584 0.041 0.000 1.217 51 A CA -0.601 51.470 52.037 0.058 0.000 0.840 51 A CB 1.089 20.123 19.000 0.057 0.000 1.179 51 A HN 1.299 nan 8.150 nan 0.000 0.504 52 V N 3.150 123.117 119.914 0.089 0.000 2.384 52 V HA 0.438 4.546 4.120 -0.019 0.000 0.287 52 V C 0.119 176.366 176.094 0.255 0.000 1.020 52 V CA -0.687 61.697 62.300 0.141 0.000 0.850 52 V CB 1.438 33.390 31.823 0.215 0.000 0.987 52 V HN 0.882 nan 8.190 nan 0.000 0.436 53 K N 4.406 124.857 120.400 0.085 0.000 2.274 53 K HA 0.451 4.759 4.320 -0.019 0.000 0.262 53 K C -0.599 175.840 176.600 -0.267 0.000 0.961 53 K CA -0.710 55.575 56.287 -0.002 0.000 0.833 53 K CB 1.411 33.863 32.500 -0.079 0.000 1.102 53 K HN 0.675 nan 8.250 nan 0.000 0.436 54 K N 6.572 126.656 120.400 -0.526 0.000 2.253 54 K HA 0.226 4.535 4.320 -0.019 0.000 0.277 54 K C -0.332 175.854 176.600 -0.690 0.000 1.053 54 K CA -0.534 55.114 56.287 -1.065 0.000 0.892 54 K CB 0.619 32.072 32.500 -1.745 0.000 1.102 54 K HN 0.623 nan 8.250 nan 0.000 0.469 55 L N 2.919 123.754 121.223 -0.648 0.000 2.453 55 L HA 0.013 4.342 4.340 -0.019 0.000 0.272 55 L C 0.693 177.290 176.870 -0.455 0.000 1.182 55 L CA -0.003 54.548 54.840 -0.481 0.000 0.858 55 L CB 1.075 42.843 42.059 -0.484 0.000 1.120 55 L HN 0.651 nan 8.230 nan 0.000 0.474 56 S N 4.948 120.441 115.700 -0.345 0.000 2.439 56 S HA 0.219 4.678 4.470 -0.019 0.000 0.282 56 S C 0.454 174.935 174.600 -0.198 0.000 1.170 56 S CA -0.614 57.437 58.200 -0.248 0.000 1.054 56 S CB 0.007 63.108 63.200 -0.165 0.000 0.956 56 S HN 0.663 nan 8.310 nan 0.000 0.490 57 R N 3.259 123.666 120.500 -0.155 0.000 3.158 57 R HA -0.113 4.215 4.340 -0.019 0.000 0.244 57 R C -1.907 174.335 176.300 -0.097 0.000 0.900 57 R CA 0.548 56.604 56.100 -0.074 0.000 0.618 57 R CB -1.759 28.555 30.300 0.023 0.000 1.061 57 R HN 0.599 nan 8.270 nan 0.000 0.471 58 P HA -0.192 nan 4.420 nan 0.000 0.217 58 P C 0.401 177.223 177.300 -0.798 0.000 1.148 58 P CA 1.598 64.239 63.100 -0.764 0.000 0.828 58 P CB 0.043 31.009 31.700 -1.225 0.000 0.783 59 F N -1.179 118.726 119.950 -0.075 0.000 2.850 59 F HA 0.361 4.877 4.527 -0.019 0.000 0.329 59 F C 1.891 177.672 175.800 -0.031 0.000 1.182 59 F CA -0.301 57.670 58.000 -0.048 0.000 1.270 59 F CB -0.300 38.635 39.000 -0.108 0.000 0.979 59 F HN -0.200 nan 8.300 nan 0.000 0.506 60 Q N 0.413 120.255 119.800 0.071 0.000 2.392 60 Q HA 0.148 4.476 4.340 -0.019 0.000 0.203 60 Q C 0.465 176.443 176.000 -0.036 0.000 0.917 60 Q CA 0.263 56.072 55.803 0.010 0.000 0.939 60 Q CB 0.609 29.330 28.738 -0.028 0.000 1.063 60 Q HN 0.411 nan 8.270 nan 0.000 0.516 61 S N -2.110 113.572 115.700 -0.030 0.000 2.596 61 S HA 0.379 4.838 4.470 -0.019 0.000 0.270 61 S C 0.462 175.087 174.600 0.042 0.000 1.155 61 S CA -0.792 57.379 58.200 -0.050 0.000 0.827 61 S CB 0.576 63.654 63.200 -0.202 0.000 1.130 61 S HN 0.098 nan 8.310 nan 0.000 0.467 62 I N 0.944 121.545 120.570 0.052 0.000 2.315 62 I HA -0.096 4.063 4.170 -0.019 0.000 0.248 62 I C 2.023 178.162 176.117 0.037 0.000 1.117 62 I CA 1.195 62.558 61.300 0.106 0.000 1.404 62 I CB -0.355 37.722 38.000 0.128 0.000 1.071 62 I HN 0.632 nan 8.210 nan 0.000 0.419 63 I N -0.047 120.531 120.570 0.013 0.000 2.252 63 I HA -0.313 3.846 4.170 -0.019 0.000 0.245 63 I C 2.516 178.651 176.117 0.030 0.000 1.102 63 I CA 1.477 62.778 61.300 0.000 0.000 1.385 63 I CB -0.488 37.524 38.000 0.019 0.000 1.064 63 I HN 0.276 nan 8.210 nan 0.000 0.414 64 H N 0.011 119.021 119.070 -0.101 0.000 2.357 64 H HA -0.091 4.454 4.556 -0.019 0.000 0.301 64 H C 2.378 177.586 175.328 -0.199 0.000 1.082 64 H CA 0.927 56.887 56.048 -0.146 0.000 1.342 64 H CB 0.165 29.848 29.762 -0.131 0.000 1.389 64 H HN 0.364 nan 8.280 nan 0.000 0.511 65 A N 1.291 124.126 122.820 0.025 0.000 1.902 65 A HA -0.193 4.115 4.320 -0.019 0.000 0.217 65 A C 2.220 179.724 177.584 -0.134 0.000 1.181 65 A CA 1.640 53.743 52.037 0.111 0.000 0.623 65 A CB -0.352 18.861 19.000 0.356 0.000 0.818 65 A HN 0.275 nan 8.150 nan 0.000 0.443 66 K N -0.761 119.310 120.400 -0.549 0.000 2.103 66 K HA -0.071 4.238 4.320 -0.019 0.000 0.204 66 K C 2.313 178.663 176.600 -0.416 0.000 1.052 66 K CA 1.027 56.714 56.287 -1.000 0.000 0.945 66 K CB -0.145 31.690 32.500 -1.108 0.000 0.722 66 K HN 0.418 nan 8.250 nan 0.000 0.443 67 R N 0.018 120.345 120.500 -0.289 0.000 2.096 67 R HA -0.089 4.240 4.340 -0.019 0.000 0.235 67 R C 1.818 177.966 176.300 -0.253 0.000 1.127 67 R CA 1.893 57.837 56.100 -0.260 0.000 0.968 67 R CB -0.150 29.965 30.300 -0.309 0.000 0.861 67 R HN 0.176 nan 8.270 nan 0.000 0.440 68 T N -0.071 114.336 114.554 -0.244 0.000 2.708 68 T HA -0.190 4.149 4.350 -0.019 0.000 0.266 68 T C 1.306 175.957 174.700 -0.082 0.000 1.037 68 T CA 1.483 63.448 62.100 -0.226 0.000 1.146 68 T CB -0.469 68.185 68.868 -0.357 0.000 0.865 68 T HN 0.326 nan 8.240 nan 0.000 0.435 69 Y N 2.346 122.561 120.300 -0.141 0.000 2.114 69 Y HA -0.136 4.403 4.550 -0.019 0.000 0.284 69 Y C 2.700 178.450 175.900 -0.250 0.000 1.143 69 Y CA 1.587 59.601 58.100 -0.144 0.000 1.135 69 Y CB -0.424 37.941 38.460 -0.158 0.000 0.980 69 Y HN -0.025 nan 8.280 nan 0.000 0.499 70 R N 0.473 120.826 120.500 -0.245 0.000 2.115 70 R HA -0.308 4.021 4.340 -0.019 0.000 0.239 70 R C 2.385 178.592 176.300 -0.154 0.000 1.133 70 R CA 2.413 58.457 56.100 -0.093 0.000 0.935 70 R CB -0.669 29.677 30.300 0.077 0.000 0.853 70 R HN 0.596 nan 8.270 nan 0.000 0.433 71 E N -0.132 119.948 120.200 -0.201 0.000 2.058 71 E HA -0.237 4.101 4.350 -0.019 0.000 0.194 71 E C 2.016 178.491 176.600 -0.209 0.000 0.997 71 E CA 1.512 57.771 56.400 -0.235 0.000 0.801 71 E CB -0.143 29.398 29.700 -0.264 0.000 0.746 71 E HN 0.321 nan 8.360 nan 0.000 0.450 72 L N 1.072 122.174 121.223 -0.202 0.000 2.093 72 L HA -0.104 4.224 4.340 -0.019 0.000 0.208 72 L C 2.219 179.000 176.870 -0.148 0.000 1.085 72 L CA 1.507 56.250 54.840 -0.162 0.000 0.755 72 L CB -0.319 41.671 42.059 -0.115 0.000 0.904 72 L HN 0.028 nan 8.230 nan 0.000 0.435 73 R N -0.830 119.515 120.500 -0.259 0.000 2.075 73 R HA -0.069 4.259 4.340 -0.019 0.000 0.232 73 R C 2.119 178.458 176.300 0.065 0.000 1.126 73 R CA 1.015 57.028 56.100 -0.145 0.000 0.963 73 R CB -1.050 29.034 30.300 -0.362 0.000 0.858 73 R HN 0.298 nan 8.270 nan 0.000 0.435 74 L N 0.984 122.209 121.223 0.004 0.000 2.012 74 L HA -0.135 4.193 4.340 -0.019 0.000 0.210 74 L C 2.429 179.352 176.870 0.089 0.000 1.073 74 L CA 1.511 56.345 54.840 -0.011 0.000 0.748 74 L CB -1.095 40.891 42.059 -0.122 0.000 0.891 74 L HN 0.128 nan 8.230 nan 0.000 0.431 75 L N -1.135 120.096 121.223 0.012 0.000 2.056 75 L HA -0.225 4.104 4.340 -0.019 0.000 0.207 75 L C 2.481 179.427 176.870 0.127 0.000 1.078 75 L CA 1.174 56.050 54.840 0.061 0.000 0.749 75 L CB -0.403 41.631 42.059 -0.041 0.000 0.901 75 L HN 0.224 nan 8.230 nan 0.000 0.433 76 K N -1.410 119.067 120.400 0.128 0.000 2.148 76 K HA -0.172 4.136 4.320 -0.019 0.000 0.204 76 K C 2.141 178.855 176.600 0.191 0.000 1.050 76 K CA 0.794 57.196 56.287 0.191 0.000 0.942 76 K CB -0.140 32.474 32.500 0.191 0.000 0.724 76 K HN 0.356 nan 8.250 nan 0.000 0.446 77 H N 0.024 119.158 119.070 0.107 0.000 2.372 77 H HA 0.059 4.604 4.556 -0.019 0.000 0.301 77 H C 0.172 175.576 175.328 0.127 0.000 1.065 77 H CA 0.595 56.704 56.048 0.101 0.000 1.364 77 H CB 0.382 30.163 29.762 0.033 0.000 1.406 77 H HN -0.023 nan 8.280 nan 0.000 0.521 78 M N 2.894 122.617 119.600 0.205 0.000 2.251 78 M HA 0.091 4.560 4.480 -0.019 0.000 0.346 78 M C -0.330 176.041 176.300 0.117 0.000 1.499 78 M CA 0.292 55.747 55.300 0.258 0.000 1.128 78 M CB 0.407 33.154 32.600 0.245 0.000 1.809 78 M HN 0.016 nan 8.290 nan 0.000 0.464 79 K N 4.007 124.442 120.400 0.060 0.000 2.540 79 K HA 0.412 4.721 4.320 -0.019 0.000 0.218 79 K C -0.746 175.656 176.600 -0.329 0.000 1.017 79 K CA -0.265 55.976 56.287 -0.077 0.000 1.029 79 K CB 1.439 33.923 32.500 -0.026 0.000 1.348 79 K HN 0.648 nan 8.250 nan 0.000 0.508 80 H N 0.994 119.755 119.070 -0.515 0.000 2.996 80 H HA 0.184 4.729 4.556 -0.019 0.000 0.368 80 H C 0.058 175.189 175.328 -0.327 0.000 1.185 80 H CA -0.275 55.392 56.048 -0.634 0.000 1.160 80 H CB 1.881 30.926 29.762 -1.196 0.000 1.820 80 H HN 0.439 nan 8.280 nan 0.000 0.547 81 E N 1.870 121.797 120.200 -0.455 0.000 2.110 81 E HA -0.155 4.184 4.350 -0.019 0.000 0.193 81 E C 0.332 176.911 176.600 -0.035 0.000 0.988 81 E CA 1.356 57.632 56.400 -0.207 0.000 0.804 81 E CB 0.171 29.719 29.700 -0.253 0.000 0.745 81 E HN 0.514 nan 8.360 nan 0.000 0.458 82 N N -0.199 118.600 118.700 0.165 0.000 2.268 82 N HA 0.064 4.792 4.740 -0.019 0.000 0.204 82 N C -1.103 174.387 175.510 -0.033 0.000 1.124 82 N CA -0.140 52.931 53.050 0.035 0.000 0.838 82 N CB 1.159 39.630 38.487 -0.027 0.000 0.994 82 N HN -0.154 nan 8.380 nan 0.000 0.489 83 V N 1.320 121.222 119.914 -0.020 0.000 2.531 83 V HA 0.272 4.380 4.120 -0.019 0.000 0.301 83 V C -0.067 176.055 176.094 0.048 0.000 1.034 83 V CA -1.151 61.102 62.300 -0.079 0.000 0.865 83 V CB 1.911 33.568 31.823 -0.277 0.000 0.995 83 V HN 0.062 nan 8.190 nan 0.000 0.424 84 I N 4.148 124.814 120.570 0.160 0.000 2.845 84 I HA 0.402 4.560 4.170 -0.019 0.000 0.296 84 I C 0.840 177.064 176.117 0.178 0.000 1.216 84 I CA 1.146 62.550 61.300 0.173 0.000 1.438 84 I CB 0.553 38.654 38.000 0.168 0.000 1.342 84 I HN 0.738 nan 8.210 nan 0.000 0.577 85 G N 6.706 115.585 108.800 0.130 0.000 2.481 85 G HA2 0.543 4.492 3.960 -0.019 0.000 0.315 85 G HA3 0.543 4.492 3.960 -0.019 0.000 0.315 85 G C -1.605 173.340 174.900 0.075 0.000 1.231 85 G CA -0.833 44.333 45.100 0.111 0.000 0.968 85 G HN 0.611 nan 8.290 nan 0.000 0.482 86 L N 1.526 122.804 121.223 0.092 0.000 2.313 86 L HA 0.412 4.740 4.340 -0.019 0.000 0.282 86 L C 0.927 177.890 176.870 0.155 0.000 1.092 86 L CA -0.192 54.691 54.840 0.071 0.000 0.831 86 L CB 0.837 42.930 42.059 0.056 0.000 1.159 86 L HN 0.550 nan 8.230 nan 0.000 0.442 87 L N 2.509 123.780 121.223 0.079 0.000 2.221 87 L HA 0.298 4.626 4.340 -0.019 0.000 0.202 87 L C -0.008 177.047 176.870 0.309 0.000 1.074 87 L CA 0.336 55.256 54.840 0.133 0.000 0.795 87 L CB 0.048 42.093 42.059 -0.023 0.000 0.960 87 L HN 0.622 nan 8.230 nan 0.000 0.458 88 D N -1.688 118.771 120.400 0.098 0.000 2.623 88 D HA 0.437 5.065 4.640 -0.019 0.000 0.241 88 D C -1.631 174.480 176.300 -0.316 0.000 1.241 88 D CA -0.214 53.796 54.000 0.017 0.000 0.788 88 D CB 2.978 43.956 40.800 0.298 0.000 1.413 88 D HN -0.267 nan 8.370 nan 0.000 0.429 89 V N 3.520 123.197 119.914 -0.396 0.000 2.711 89 V HA 0.848 4.956 4.120 -0.019 0.000 0.304 89 V C -1.667 174.445 176.094 0.030 0.000 1.097 89 V CA -0.455 61.654 62.300 -0.317 0.000 0.906 89 V CB 0.938 32.472 31.823 -0.481 0.000 1.015 89 V HN 0.532 nan 8.190 nan 0.000 0.427 90 F N 2.917 122.922 119.950 0.092 0.000 2.685 90 F HA 0.942 5.457 4.527 -0.019 0.000 0.315 90 F C -0.730 175.274 175.800 0.339 0.000 1.126 90 F CA -0.653 57.479 58.000 0.221 0.000 0.950 90 F CB 1.890 41.052 39.000 0.269 0.000 1.360 90 F HN 0.532 nan 8.300 nan 0.000 0.469 91 T N 1.136 116.066 114.554 0.626 0.000 2.993 91 T HA 0.444 4.783 4.350 -0.019 0.000 0.312 91 T C -2.428 172.376 174.700 0.173 0.000 1.115 91 T CA -1.670 60.724 62.100 0.490 0.000 1.027 91 T CB 1.959 71.129 68.868 0.503 0.000 1.116 91 T HN 0.533 nan 8.240 nan 0.000 0.464 92 P HA 0.145 nan 4.420 nan 0.000 0.223 92 P C 0.482 177.542 177.300 -0.399 0.000 1.151 92 P CA 0.197 62.785 63.100 -0.854 0.000 0.787 92 P CB -0.185 31.251 31.700 -0.440 0.000 0.788 93 A N 0.712 123.495 122.820 -0.061 0.000 2.540 93 A HA 0.071 4.380 4.320 -0.019 0.000 0.239 93 A C 1.385 178.991 177.584 0.036 0.000 1.061 93 A CA 0.093 52.153 52.037 0.037 0.000 0.758 93 A CB 0.036 19.151 19.000 0.192 0.000 0.991 93 A HN -0.082 nan 8.150 nan 0.000 0.502 94 R N 0.501 121.014 120.500 0.022 0.000 2.308 94 R HA 0.145 4.474 4.340 -0.019 0.000 0.202 94 R C 0.341 176.682 176.300 0.068 0.000 0.898 94 R CA 1.009 57.137 56.100 0.046 0.000 1.046 94 R CB -0.167 30.148 30.300 0.025 0.000 1.026 94 R HN 0.943 nan 8.270 nan 0.000 0.512 95 S N -2.191 113.516 115.700 0.013 0.000 2.671 95 S HA 0.212 4.671 4.470 -0.019 0.000 0.277 95 S C 0.291 174.672 174.600 -0.366 0.000 1.165 95 S CA -0.766 57.389 58.200 -0.076 0.000 0.822 95 S CB 0.580 63.746 63.200 -0.056 0.000 1.150 95 S HN -0.013 nan 8.310 nan 0.000 0.479 96 L N 1.145 122.001 121.223 -0.612 0.000 2.201 96 L HA 0.185 4.513 4.340 -0.019 0.000 0.212 96 L C 2.173 178.863 176.870 -0.300 0.000 1.105 96 L CA 1.876 56.245 54.840 -0.785 0.000 0.775 96 L CB -1.128 40.556 42.059 -0.624 0.000 0.913 96 L HN 0.884 nan 8.230 nan 0.000 0.440 97 E N -0.281 119.810 120.200 -0.181 0.000 2.106 97 E HA -0.215 4.123 4.350 -0.019 0.000 0.192 97 E C 1.605 178.165 176.600 -0.065 0.000 0.984 97 E CA 1.286 57.626 56.400 -0.102 0.000 0.806 97 E CB -0.007 29.650 29.700 -0.072 0.000 0.750 97 E HN 0.762 nan 8.360 nan 0.000 0.458 98 E N 0.321 120.492 120.200 -0.048 0.000 2.479 98 E HA -0.039 4.299 4.350 -0.019 0.000 0.193 98 E C 0.126 176.757 176.600 0.053 0.000 1.049 98 E CA -0.358 56.039 56.400 -0.006 0.000 0.870 98 E CB -0.110 29.588 29.700 -0.003 0.000 0.944 98 E HN 0.023 nan 8.360 nan 0.000 0.492 99 F N 2.730 122.588 119.950 -0.154 0.000 2.506 99 F HA 0.171 4.686 4.527 -0.019 0.000 0.369 99 F C 0.279 176.064 175.800 -0.025 0.000 1.114 99 F CA -0.315 57.619 58.000 -0.110 0.000 1.121 99 F CB 0.286 39.120 39.000 -0.277 0.000 1.104 99 F HN -0.097 nan 8.300 nan 0.000 0.564 100 N N 3.232 121.840 118.700 -0.153 0.000 2.036 100 N HA 0.035 4.764 4.740 -0.019 0.000 0.228 100 N C -1.269 174.169 175.510 -0.119 0.000 1.368 100 N CA 0.017 52.999 53.050 -0.113 0.000 0.846 100 N CB 0.673 39.139 38.487 -0.035 0.000 1.145 100 N HN 0.496 nan 8.380 nan 0.000 0.502 101 D N 0.660 120.992 120.400 -0.114 0.000 2.879 101 D HA 0.401 5.030 4.640 -0.019 0.000 0.236 101 D C -0.599 175.699 176.300 -0.004 0.000 1.171 101 D CA -0.253 53.674 54.000 -0.123 0.000 0.868 101 D CB 3.346 44.136 40.800 -0.017 0.000 1.598 101 D HN -0.314 nan 8.370 nan 0.000 0.497 102 V N 2.077 121.848 119.914 -0.239 0.000 2.588 102 V HA 0.422 4.531 4.120 -0.019 0.000 0.304 102 V C -1.239 174.550 176.094 -0.508 0.000 1.042 102 V CA -0.747 61.464 62.300 -0.149 0.000 0.877 102 V CB 1.483 33.239 31.823 -0.112 0.000 0.996 102 V HN 0.421 nan 8.190 nan 0.000 0.425 103 Y N 4.410 124.413 120.300 -0.495 0.000 2.376 103 Y HA 0.743 5.281 4.550 -0.019 0.000 0.340 103 Y C -0.223 175.276 175.900 -0.669 0.000 0.965 103 Y CA -0.741 56.904 58.100 -0.758 0.000 1.078 103 Y CB 1.941 39.518 38.460 -1.471 0.000 1.193 103 Y HN 0.444 nan 8.280 nan 0.000 0.452 104 L N 4.206 125.234 121.223 -0.324 0.000 2.341 104 L HA 0.791 5.120 4.340 -0.019 0.000 0.278 104 L C -1.036 175.731 176.870 -0.172 0.000 1.005 104 L CA -1.157 53.532 54.840 -0.252 0.000 0.818 104 L CB 1.767 43.697 42.059 -0.216 0.000 1.259 104 L HN 0.282 nan 8.230 nan 0.000 0.418 105 V N 1.086 120.914 119.914 -0.145 0.000 2.448 105 V HA 0.696 4.804 4.120 -0.019 0.000 0.295 105 V C 0.205 176.258 176.094 -0.068 0.000 1.025 105 V CA -0.386 61.860 62.300 -0.090 0.000 0.859 105 V CB 1.665 33.442 31.823 -0.076 0.000 0.988 105 V HN 0.954 nan 8.190 nan 0.000 0.431 106 T N 0.445 114.968 114.554 -0.051 0.000 2.742 106 T HA 0.592 4.930 4.350 -0.019 0.000 0.282 106 T C -0.310 174.360 174.700 -0.050 0.000 1.025 106 T CA -0.761 61.308 62.100 -0.050 0.000 1.020 106 T CB 1.213 70.083 68.868 0.004 0.000 1.317 106 T HN 0.588 nan 8.240 nan 0.000 0.538 107 H N -0.436 118.661 119.070 0.045 0.000 2.679 107 H HA 0.444 4.989 4.556 -0.019 0.000 0.369 107 H C -0.230 175.123 175.328 0.041 0.000 1.178 107 H CA -0.557 55.517 56.048 0.044 0.000 1.419 107 H CB 0.598 30.382 29.762 0.038 0.000 1.458 107 H HN 0.359 nan 8.280 nan 0.000 0.605 108 L N 3.835 125.176 121.223 0.196 0.000 2.257 108 L HA 0.195 4.524 4.340 -0.019 0.000 0.290 108 L C -0.739 176.190 176.870 0.099 0.000 1.044 108 L CA -0.661 54.251 54.840 0.120 0.000 0.810 108 L CB 0.462 42.585 42.059 0.108 0.000 1.193 108 L HN 0.621 nan 8.230 nan 0.000 0.425 109 M N 2.992 122.637 119.600 0.076 0.000 2.291 109 M HA 0.251 4.720 4.480 -0.019 0.000 0.324 109 M C 1.275 177.601 176.300 0.044 0.000 1.148 109 M CA -0.234 55.096 55.300 0.051 0.000 1.104 109 M CB 0.789 33.415 32.600 0.043 0.000 1.483 109 M HN 0.608 nan 8.290 nan 0.000 0.467 110 G N 0.753 109.574 108.800 0.035 0.000 2.396 110 G HA2 0.346 4.295 3.960 -0.019 0.000 0.214 110 G HA3 0.346 4.295 3.960 -0.019 0.000 0.214 110 G C 0.191 175.110 174.900 0.033 0.000 1.166 110 G CA 0.776 45.897 45.100 0.035 0.000 0.793 110 G HN 0.845 nan 8.290 nan 0.000 0.533 111 A N -0.217 122.621 122.820 0.029 0.000 2.612 111 A HA 0.580 4.888 4.320 -0.019 0.000 0.293 111 A C -1.611 175.984 177.584 0.017 0.000 1.075 111 A CA -0.241 51.812 52.037 0.026 0.000 0.680 111 A CB 1.127 20.146 19.000 0.032 0.000 1.279 111 A HN 0.244 nan 8.150 nan 0.000 0.411 112 D N -0.308 120.099 120.400 0.011 0.000 2.440 112 D HA 0.488 5.117 4.640 -0.019 0.000 0.258 112 D C 0.511 176.805 176.300 -0.010 0.000 1.092 112 D CA -0.616 53.382 54.000 -0.004 0.000 1.016 112 D CB 0.362 41.158 40.800 -0.007 0.000 1.141 112 D HN 0.141 nan 8.370 nan 0.000 0.552 113 L N 0.300 121.503 121.223 -0.033 0.000 2.362 113 L HA -0.000 4.328 4.340 -0.019 0.000 0.219 113 L C 1.704 178.561 176.870 -0.022 0.000 1.134 113 L CA 0.985 55.799 54.840 -0.042 0.000 0.807 113 L CB -1.066 40.946 42.059 -0.078 0.000 0.927 113 L HN 0.413 nan 8.230 nan 0.000 0.447 114 N N -0.483 118.212 118.700 -0.008 0.000 2.171 114 N HA -0.168 4.561 4.740 -0.019 0.000 0.184 114 N C 1.688 177.215 175.510 0.030 0.000 1.021 114 N CA 1.111 54.176 53.050 0.025 0.000 0.854 114 N CB -0.249 38.259 38.487 0.036 0.000 0.994 114 N HN 0.388 nan 8.380 nan 0.000 0.426 115 N N 1.132 119.846 118.700 0.023 0.000 2.069 115 N HA -0.060 4.668 4.740 -0.019 0.000 0.191 115 N C 1.724 177.253 175.510 0.031 0.000 1.031 115 N CA 1.133 54.199 53.050 0.028 0.000 0.852 115 N CB -0.102 38.401 38.487 0.027 0.000 1.018 115 N HN 0.157 nan 8.380 nan 0.000 0.423 116 I N -0.559 120.027 120.570 0.027 0.000 2.127 116 I HA -0.233 3.925 4.170 -0.019 0.000 0.241 116 I C 2.186 178.315 176.117 0.020 0.000 1.075 116 I CA 0.903 62.222 61.300 0.032 0.000 1.334 116 I CB -0.609 37.403 38.000 0.020 0.000 1.040 116 I HN 0.057 nan 8.210 nan 0.000 0.405 117 V N 0.838 120.755 119.914 0.006 0.000 2.720 117 V HA -0.266 3.843 4.120 -0.019 0.000 0.256 117 V C 2.493 178.602 176.094 0.025 0.000 1.082 117 V CA 1.818 64.124 62.300 0.009 0.000 1.101 117 V CB -0.487 31.341 31.823 0.008 0.000 0.693 117 V HN 0.369 nan 8.190 nan 0.000 0.479 118 K N -0.271 120.148 120.400 0.033 0.000 2.021 118 K HA -0.125 4.183 4.320 -0.019 0.000 0.205 118 K C 1.997 178.617 176.600 0.033 0.000 1.047 118 K CA 1.690 57.999 56.287 0.036 0.000 0.943 118 K CB -0.217 32.307 32.500 0.040 0.000 0.725 118 K HN 0.717 nan 8.250 nan 0.000 0.439 119 C N 0.587 119.908 119.300 0.036 0.000 2.613 119 C HA 0.302 4.750 4.460 -0.019 0.000 0.273 119 C C 0.526 175.542 174.990 0.043 0.000 1.304 119 C CA -0.691 58.349 59.018 0.037 0.000 1.702 119 C CB -0.926 26.838 27.740 0.039 0.000 1.792 119 C HN 0.331 nan 8.230 nan 0.000 0.588 120 Q N -0.123 119.703 119.800 0.043 0.000 2.630 120 Q HA 0.415 4.744 4.340 -0.019 0.000 0.295 120 Q C -1.662 174.361 176.000 0.039 0.000 0.944 120 Q CA -0.508 55.326 55.803 0.052 0.000 0.766 120 Q CB 1.460 30.246 28.738 0.081 0.000 1.471 120 Q HN 0.415 nan 8.270 nan 0.000 0.416 121 K N 2.588 123.015 120.400 0.046 0.000 2.579 121 K HA 0.392 4.700 4.320 -0.019 0.000 0.225 121 K C -0.566 176.068 176.600 0.057 0.000 0.992 121 K CA -0.291 56.018 56.287 0.037 0.000 1.018 121 K CB 0.771 33.291 32.500 0.034 0.000 1.249 121 K HN 0.471 nan 8.250 nan 0.000 0.489 122 L N 1.778 123.023 121.223 0.036 0.000 2.483 122 L HA 0.088 4.417 4.340 -0.019 0.000 0.275 122 L C 1.256 178.187 176.870 0.103 0.000 1.220 122 L CA 0.128 55.006 54.840 0.063 0.000 0.833 122 L CB -0.307 41.660 42.059 -0.152 0.000 1.102 122 L HN 0.592 nan 8.230 nan 0.000 0.490 123 T N -3.057 111.605 114.554 0.179 0.000 2.862 123 T HA 0.107 4.446 4.350 -0.019 0.000 0.276 123 T C 0.588 175.385 174.700 0.160 0.000 0.974 123 T CA -0.532 61.657 62.100 0.149 0.000 0.966 123 T CB 1.679 70.630 68.868 0.138 0.000 1.072 123 T HN 0.664 nan 8.240 nan 0.000 0.538 124 D N -0.550 119.934 120.400 0.140 0.000 2.144 124 D HA -0.155 4.473 4.640 -0.019 0.000 0.200 124 D C 1.711 178.105 176.300 0.158 0.000 0.978 124 D CA 1.175 55.273 54.000 0.162 0.000 0.833 124 D CB -0.148 40.747 40.800 0.157 0.000 0.961 124 D HN 0.735 nan 8.370 nan 0.000 0.470 125 D N -1.007 119.482 120.400 0.148 0.000 2.144 125 D HA -0.219 4.410 4.640 -0.019 0.000 0.200 125 D C 1.814 178.268 176.300 0.257 0.000 0.978 125 D CA 0.858 54.964 54.000 0.177 0.000 0.833 125 D CB -0.196 40.684 40.800 0.133 0.000 0.961 125 D HN 0.491 nan 8.370 nan 0.000 0.470 126 H N -0.242 118.905 119.070 0.129 0.000 2.290 126 H HA -0.120 4.425 4.556 -0.019 0.000 0.298 126 H C 2.339 177.751 175.328 0.139 0.000 1.087 126 H CA 1.545 57.676 56.048 0.139 0.000 1.291 126 H CB 0.248 30.071 29.762 0.102 0.000 1.369 126 H HN -0.036 nan 8.280 nan 0.000 0.492 127 V N 1.109 121.136 119.914 0.189 0.000 2.282 127 V HA -0.328 3.781 4.120 -0.019 0.000 0.249 127 V C 2.427 178.654 176.094 0.223 0.000 1.057 127 V CA 2.163 64.548 62.300 0.142 0.000 1.032 127 V CB -0.678 31.242 31.823 0.162 0.000 0.645 127 V HN 0.534 nan 8.190 nan 0.000 0.447 128 Q N -1.233 118.690 119.800 0.204 0.000 2.045 128 Q HA -0.258 4.070 4.340 -0.019 0.000 0.206 128 Q C 2.201 178.289 176.000 0.147 0.000 0.991 128 Q CA 2.300 58.214 55.803 0.186 0.000 0.851 128 Q CB -0.340 28.416 28.738 0.031 0.000 0.911 128 Q HN 0.637 nan 8.270 nan 0.000 0.418 129 F N 0.982 120.783 119.950 -0.247 0.000 2.134 129 F HA -0.156 4.359 4.527 -0.020 0.000 0.299 129 F C 1.751 177.450 175.800 -0.168 0.000 1.097 129 F CA 1.155 58.850 58.000 -0.508 0.000 1.264 129 F CB -0.248 38.535 39.000 -0.361 0.000 1.001 129 F HN -0.013 nan 8.300 nan 0.000 0.479 130 L N -0.426 120.743 121.223 -0.090 0.000 2.005 130 L HA -0.236 4.093 4.340 -0.019 0.000 0.207 130 L C 2.490 179.264 176.870 -0.161 0.000 1.072 130 L CA 0.864 55.599 54.840 -0.174 0.000 0.744 130 L CB -0.704 41.311 42.059 -0.074 0.000 0.895 130 L HN 0.066 nan 8.230 nan 0.000 0.433 131 I N -0.772 119.784 120.570 -0.023 0.000 2.226 131 I HA -0.341 3.817 4.170 -0.019 0.000 0.245 131 I C 2.538 178.519 176.117 -0.227 0.000 1.100 131 I CA 1.676 62.974 61.300 -0.003 0.000 1.374 131 I CB -1.386 36.769 38.000 0.257 0.000 1.057 131 I HN 0.278 nan 8.210 nan 0.000 0.413 132 Y N 2.099 122.116 120.300 -0.472 0.000 2.128 132 Y HA -0.289 4.250 4.550 -0.020 0.000 0.284 132 Y C 2.787 178.428 175.900 -0.432 0.000 1.154 132 Y CA 1.974 59.626 58.100 -0.746 0.000 1.149 132 Y CB -0.427 37.674 38.460 -0.598 0.000 0.976 132 Y HN 0.228 nan 8.280 nan 0.000 0.505 133 Q N -0.081 119.427 119.800 -0.487 0.000 2.050 133 Q HA -0.180 4.148 4.340 -0.019 0.000 0.202 133 Q C 2.356 178.128 176.000 -0.381 0.000 0.980 133 Q CA 2.156 57.682 55.803 -0.460 0.000 0.840 133 Q CB -0.242 28.209 28.738 -0.479 0.000 0.898 133 Q HN 0.574 nan 8.270 nan 0.000 0.424 134 I N 0.620 120.999 120.570 -0.319 0.000 2.163 134 I HA -0.329 3.829 4.170 -0.019 0.000 0.243 134 I C 2.176 178.121 176.117 -0.288 0.000 1.085 134 I CA 1.229 62.377 61.300 -0.253 0.000 1.347 134 I CB -0.301 37.585 38.000 -0.189 0.000 1.044 134 I HN 0.205 nan 8.210 nan 0.000 0.408 135 L N 0.045 121.067 121.223 -0.335 0.000 2.083 135 L HA -0.196 4.133 4.340 -0.019 0.000 0.209 135 L C 2.759 179.419 176.870 -0.349 0.000 1.083 135 L CA 1.210 55.860 54.840 -0.318 0.000 0.752 135 L CB -0.564 41.303 42.059 -0.319 0.000 0.899 135 L HN 0.211 nan 8.230 nan 0.000 0.433 136 R N 0.206 120.424 120.500 -0.470 0.000 2.096 136 R HA -0.130 4.199 4.340 -0.019 0.000 0.235 136 R C 2.230 178.321 176.300 -0.348 0.000 1.127 136 R CA 1.420 57.297 56.100 -0.371 0.000 0.968 136 R CB -0.355 29.671 30.300 -0.457 0.000 0.861 136 R HN 0.387 nan 8.270 nan 0.000 0.440 137 G N 0.586 109.145 108.800 -0.402 0.000 2.394 137 G HA2 -0.170 3.779 3.960 -0.019 0.000 0.215 137 G HA3 -0.170 3.779 3.960 -0.019 0.000 0.215 137 G C 1.435 176.069 174.900 -0.443 0.000 1.165 137 G CA 0.215 44.992 45.100 -0.539 0.000 0.784 137 G HN 0.200 nan 8.290 nan 0.000 0.535 138 L N 0.206 121.196 121.223 -0.387 0.000 2.093 138 L HA -0.041 4.288 4.340 -0.019 0.000 0.208 138 L C 2.818 179.386 176.870 -0.503 0.000 1.085 138 L CA 1.383 55.915 54.840 -0.513 0.000 0.755 138 L CB -0.294 41.455 42.059 -0.518 0.000 0.904 138 L HN 0.255 nan 8.230 nan 0.000 0.435 139 K N -0.166 120.066 120.400 -0.281 0.000 2.032 139 K HA -0.282 4.026 4.320 -0.019 0.000 0.209 139 K C 2.302 178.853 176.600 -0.082 0.000 1.048 139 K CA 1.874 58.094 56.287 -0.113 0.000 0.927 139 K CB -0.360 32.113 32.500 -0.046 0.000 0.712 139 K HN 0.140 nan 8.250 nan 0.000 0.441 140 Y N 1.444 121.577 120.300 -0.278 0.000 2.128 140 Y HA -0.228 4.311 4.550 -0.020 0.000 0.284 140 Y C 1.919 177.697 175.900 -0.203 0.000 1.154 140 Y CA 1.923 59.874 58.100 -0.248 0.000 1.149 140 Y CB -0.169 37.986 38.460 -0.507 0.000 0.976 140 Y HN 0.044 nan 8.280 nan 0.000 0.505 141 I N -0.477 119.983 120.570 -0.185 0.000 2.127 141 I HA -0.406 3.753 4.170 -0.019 0.000 0.241 141 I C 2.308 178.403 176.117 -0.036 0.000 1.075 141 I CA 2.013 63.196 61.300 -0.195 0.000 1.334 141 I CB -0.706 37.137 38.000 -0.262 0.000 1.040 141 I HN 0.353 nan 8.210 nan 0.000 0.405 142 H N -0.087 118.929 119.070 -0.089 0.000 2.422 142 H HA -0.151 4.394 4.556 -0.020 0.000 0.298 142 H C 2.494 177.786 175.328 -0.059 0.000 1.098 142 H CA 1.270 57.291 56.048 -0.045 0.000 1.315 142 H CB 0.017 29.769 29.762 -0.017 0.000 1.382 142 H HN 0.422 nan 8.280 nan 0.000 0.523 143 S N 0.516 116.226 115.700 0.016 0.000 2.428 143 S HA -0.000 4.458 4.470 -0.019 0.000 0.230 143 S C 2.123 176.690 174.600 -0.056 0.000 1.014 143 S CA 0.512 58.691 58.200 -0.034 0.000 0.957 143 S CB 0.071 63.228 63.200 -0.072 0.000 0.784 143 S HN 0.404 nan 8.310 nan 0.000 0.499 144 A N 0.779 123.540 122.820 -0.099 0.000 2.238 144 A HA 0.289 4.598 4.320 -0.019 0.000 0.208 144 A C 0.738 178.358 177.584 0.059 0.000 1.177 144 A CA 0.562 52.577 52.037 -0.038 0.000 0.804 144 A CB -0.783 18.139 19.000 -0.131 0.000 0.823 144 A HN 0.514 nan 8.150 nan 0.000 0.482 145 D N -1.663 118.763 120.400 0.044 0.000 2.739 145 D HA -0.130 4.499 4.640 -0.019 0.000 0.240 145 D C -0.615 175.733 176.300 0.080 0.000 1.114 145 D CA 0.732 54.761 54.000 0.048 0.000 0.695 145 D CB -1.556 39.264 40.800 0.034 0.000 1.078 145 D HN 0.476 nan 8.370 nan 0.000 0.434 146 I N 0.669 121.298 120.570 0.099 0.000 2.509 146 I HA 0.467 4.626 4.170 -0.019 0.000 0.293 146 I C 0.394 176.628 176.117 0.194 0.000 1.020 146 I CA -0.930 60.450 61.300 0.134 0.000 1.088 146 I CB 1.744 39.814 38.000 0.117 0.000 1.267 146 I HN -0.046 nan 8.210 nan 0.000 0.430 147 I N 4.629 125.310 120.570 0.185 0.000 2.441 147 I HA 0.223 4.382 4.170 -0.019 0.000 0.295 147 I C 1.167 177.450 176.117 0.277 0.000 0.994 147 I CA -0.616 60.832 61.300 0.246 0.000 1.144 147 I CB 1.604 39.720 38.000 0.193 0.000 1.314 147 I HN 0.698 nan 8.210 nan 0.000 0.445 148 H N 6.305 125.516 119.070 0.236 0.000 2.293 148 H HA -0.078 4.466 4.556 -0.019 0.000 0.300 148 H C 1.658 177.069 175.328 0.138 0.000 1.082 148 H CA 2.288 58.453 56.048 0.195 0.000 1.308 148 H CB 0.364 30.224 29.762 0.163 0.000 1.375 148 H HN 0.695 nan 8.280 nan 0.000 0.495 149 R N -0.618 120.100 120.500 0.364 0.000 3.769 149 R HA -0.199 4.130 4.340 -0.019 0.000 0.443 149 R C -0.430 176.004 176.300 0.223 0.000 0.647 149 R CA 1.614 57.846 56.100 0.219 0.000 1.563 149 R CB -1.438 28.942 30.300 0.133 0.000 2.174 149 R HN 0.438 nan 8.270 nan 0.000 0.403 150 D N 0.437 121.089 120.400 0.421 0.000 2.895 150 D HA 0.211 4.839 4.640 -0.019 0.000 0.350 150 D C -0.512 175.830 176.300 0.070 0.000 1.389 150 D CA -0.250 53.904 54.000 0.255 0.000 0.812 150 D CB 0.297 41.219 40.800 0.203 0.000 1.164 150 D HN 0.164 nan 8.370 nan 0.000 0.455 151 L N 2.035 123.111 121.223 -0.245 0.000 2.462 151 L HA 0.202 4.530 4.340 -0.019 0.000 0.272 151 L C 0.060 176.782 176.870 -0.246 0.000 1.166 151 L CA 0.769 55.275 54.840 -0.557 0.000 0.880 151 L CB 0.154 41.976 42.059 -0.395 0.000 1.142 151 L HN 0.252 nan 8.230 nan 0.000 0.473 152 K N 3.454 123.668 120.400 -0.310 0.000 2.607 152 K HA 0.417 4.726 4.320 -0.019 0.000 0.287 152 K C -2.799 173.554 176.600 -0.412 0.000 0.996 152 K CA -1.453 54.548 56.287 -0.477 0.000 0.876 152 K CB 1.166 33.472 32.500 -0.324 0.000 1.496 152 K HN 0.006 nan 8.250 nan 0.000 0.415 153 P HA -0.180 nan 4.420 nan 0.000 0.221 153 P C 1.148 178.365 177.300 -0.138 0.000 1.145 153 P CA 1.571 64.517 63.100 -0.257 0.000 0.795 153 P CB 0.101 31.676 31.700 -0.207 0.000 0.775 154 S N -0.546 115.082 115.700 -0.119 0.000 2.522 154 S HA -0.072 4.387 4.470 -0.019 0.000 0.227 154 S C 1.251 175.834 174.600 -0.027 0.000 0.986 154 S CA 0.813 58.982 58.200 -0.052 0.000 0.929 154 S CB -1.169 62.010 63.200 -0.036 0.000 0.769 154 S HN 0.223 nan 8.310 nan 0.000 0.529 155 N N 0.530 119.209 118.700 -0.034 0.000 2.235 155 N HA 0.280 5.009 4.740 -0.019 0.000 0.231 155 N C -0.571 174.953 175.510 0.023 0.000 1.177 155 N CA -0.354 52.714 53.050 0.030 0.000 0.874 155 N CB -0.093 38.467 38.487 0.121 0.000 1.097 155 N HN 0.363 nan 8.380 nan 0.000 0.518 156 L N 0.946 122.149 121.223 -0.034 0.000 2.318 156 L HA 0.790 5.119 4.340 -0.019 0.000 0.277 156 L C -0.630 176.218 176.870 -0.036 0.000 1.008 156 L CA -0.861 53.949 54.840 -0.050 0.000 0.846 156 L CB 1.425 43.423 42.059 -0.101 0.000 1.220 156 L HN 0.152 nan 8.230 nan 0.000 0.423 157 A N 3.391 126.201 122.820 -0.017 0.000 2.374 157 A HA 0.887 5.195 4.320 -0.019 0.000 0.317 157 A C -0.617 176.959 177.584 -0.013 0.000 1.094 157 A CA -0.593 51.440 52.037 -0.006 0.000 0.765 157 A CB 1.969 20.978 19.000 0.015 0.000 1.268 157 A HN 0.434 nan 8.150 nan 0.000 0.438 158 V N -0.216 119.696 119.914 -0.003 0.000 2.680 158 V HA 0.640 4.749 4.120 -0.019 0.000 0.309 158 V C -0.620 175.483 176.094 0.014 0.000 1.052 158 V CA -1.002 61.297 62.300 -0.001 0.000 0.908 158 V CB 1.993 33.823 31.823 0.013 0.000 1.001 158 V HN 0.701 nan 8.190 nan 0.000 0.431 159 N N 2.588 121.293 118.700 0.009 0.000 3.044 159 N HA 0.309 5.037 4.740 -0.019 0.000 0.254 159 N C -0.372 175.152 175.510 0.024 0.000 1.253 159 N CA -0.165 52.890 53.050 0.009 0.000 0.944 159 N CB 0.709 39.183 38.487 -0.022 0.000 1.217 159 N HN 0.864 nan 8.380 nan 0.000 0.498 160 E N 1.139 121.362 120.200 0.037 0.000 2.351 160 E HA -0.013 4.326 4.350 -0.019 0.000 0.266 160 E C 0.245 176.867 176.600 0.037 0.000 1.031 160 E CA 0.002 56.431 56.400 0.050 0.000 0.911 160 E CB 0.569 30.301 29.700 0.054 0.000 0.986 160 E HN 0.348 nan 8.360 nan 0.000 0.446 161 D N 1.689 122.111 120.400 0.038 0.000 3.987 161 D HA -0.306 4.322 4.640 -0.019 0.000 0.190 161 D C 0.202 176.560 176.300 0.096 0.000 0.743 161 D CA 1.828 55.864 54.000 0.059 0.000 0.901 161 D CB -0.434 40.407 40.800 0.069 0.000 0.412 161 D HN 0.596 nan 8.370 nan 0.000 0.349 162 C N -0.967 118.434 119.300 0.168 0.000 4.071 162 C HA 0.191 4.639 4.460 -0.019 0.000 0.368 162 C C -0.524 174.544 174.990 0.131 0.000 2.996 162 C CA -0.564 58.585 59.018 0.218 0.000 1.584 162 C CB -0.798 27.153 27.740 0.352 0.000 2.697 162 C HN 0.469 nan 8.230 nan 0.000 0.318 163 E N 1.895 122.150 120.200 0.092 0.000 2.223 163 E HA 0.503 4.841 4.350 -0.019 0.000 0.282 163 E C -0.476 176.076 176.600 -0.079 0.000 1.046 163 E CA 0.096 56.490 56.400 -0.011 0.000 0.857 163 E CB 0.462 30.195 29.700 0.054 0.000 1.055 163 E HN 0.547 nan 8.360 nan 0.000 0.409 164 L N 4.360 125.483 121.223 -0.167 0.000 2.343 164 L HA 0.545 4.873 4.340 -0.019 0.000 0.275 164 L C -0.896 175.918 176.870 -0.094 0.000 1.056 164 L CA -0.522 54.235 54.840 -0.138 0.000 0.804 164 L CB 0.823 42.758 42.059 -0.208 0.000 1.203 164 L HN 0.504 nan 8.230 nan 0.000 0.440 165 K N 4.751 125.121 120.400 -0.051 0.000 2.482 165 K HA 0.507 4.815 4.320 -0.019 0.000 0.251 165 K C -1.301 175.305 176.600 0.009 0.000 0.936 165 K CA -0.423 55.857 56.287 -0.012 0.000 0.791 165 K CB 2.130 34.647 32.500 0.029 0.000 1.213 165 K HN 0.474 nan 8.250 nan 0.000 0.428 166 I N 4.990 125.575 120.570 0.025 0.000 2.441 166 I HA 0.055 4.213 4.170 -0.019 0.000 0.287 166 I C 0.985 177.242 176.117 0.234 0.000 1.049 166 I CA -0.187 61.172 61.300 0.098 0.000 1.381 166 I CB 0.582 38.620 38.000 0.063 0.000 1.409 166 I HN 0.524 nan 8.210 nan 0.000 0.523 167 L N 4.073 125.443 121.223 0.244 0.000 2.228 167 L HA 0.129 4.457 4.340 -0.019 0.000 0.196 167 L C 0.387 177.320 176.870 0.105 0.000 1.162 167 L CA 0.597 55.552 54.840 0.192 0.000 0.801 167 L CB -0.130 41.986 42.059 0.094 0.000 0.983 167 L HN 0.560 nan 8.230 nan 0.000 0.471 168 D N 0.967 121.406 120.400 0.066 0.000 2.973 168 D HA 0.150 4.778 4.640 -0.019 0.000 0.263 168 D C 0.975 176.937 176.300 -0.563 0.000 1.266 168 D CA -0.147 53.711 54.000 -0.238 0.000 0.975 168 D CB 0.292 41.028 40.800 -0.107 0.000 1.032 168 D HN 0.106 nan 8.370 nan 0.000 0.510 169 F N 0.198 119.849 119.950 -0.498 0.000 1.982 169 F HA 0.020 4.535 4.527 -0.020 0.000 0.296 169 F C 2.207 177.718 175.800 -0.482 0.000 1.199 169 F CA 0.730 58.290 58.000 -0.734 0.000 1.174 169 F CB -1.229 37.618 39.000 -0.255 0.000 0.963 169 F HN 0.072 nan 8.300 nan 0.000 0.495 170 G N 0.233 108.922 108.800 -0.184 0.000 3.332 170 G HA2 0.468 4.417 3.960 -0.019 0.000 0.242 170 G HA3 0.468 4.417 3.960 -0.019 0.000 0.242 170 G C -0.239 174.578 174.900 -0.138 0.000 1.276 170 G CA 0.147 45.205 45.100 -0.070 0.000 0.988 170 G HN 0.475 nan 8.290 nan 0.000 0.517 186 R N 2.173 122.619 120.500 -0.090 0.000 2.554 186 R HA 0.061 4.389 4.340 -0.019 0.000 0.121 186 R C 0.586 176.948 176.300 0.103 0.000 0.888 186 R CA -0.067 55.997 56.100 -0.059 0.000 2.274 186 R CB -0.490 29.750 30.300 -0.099 0.000 1.574 186 R HN 0.496 nan 8.270 nan 0.000 0.511 187 W N 1.673 122.936 121.300 -0.062 0.000 2.468 187 W HA 0.097 4.751 4.660 -0.011 0.000 0.262 187 W C 0.749 177.011 176.519 -0.427 0.000 1.241 187 W CA 0.564 57.735 57.345 -0.290 0.000 1.232 187 W CB -0.582 28.573 29.460 -0.507 0.000 1.124 187 W HN 0.158 nan 8.180 nan 0.000 0.597 188 Y N -0.894 119.622 120.300 0.360 0.000 2.612 188 Y HA 0.277 4.816 4.550 -0.018 0.000 0.250 188 Y C 1.118 177.235 175.900 0.362 0.000 1.175 188 Y CA -0.799 57.497 58.100 0.327 0.000 1.205 188 Y CB -0.303 38.275 38.460 0.197 0.000 1.201 188 Y HN -0.346 nan 8.280 nan 0.000 0.532 189 R N 1.921 122.627 120.500 0.343 0.000 2.390 189 R HA 0.594 4.923 4.340 -0.019 0.000 0.291 189 R C 0.195 176.482 176.300 -0.023 0.000 1.070 189 R CA -0.245 55.956 56.100 0.167 0.000 1.014 189 R CB 0.513 30.823 30.300 0.016 0.000 1.007 189 R HN 0.218 nan 8.270 nan 0.000 0.466 190 A N 6.493 129.190 122.820 -0.205 0.000 2.540 190 A HA 0.147 4.455 4.320 -0.019 0.000 0.239 190 A C -1.561 175.599 177.584 -0.707 0.000 1.061 190 A CA -1.100 50.483 52.037 -0.757 0.000 0.758 190 A CB 0.056 18.850 19.000 -0.343 0.000 0.991 190 A HN 0.803 nan 8.150 nan 0.000 0.502 191 P HA -0.203 nan 4.420 nan 0.000 0.220 191 P C 1.069 178.169 177.300 -0.333 0.000 1.148 191 P CA 1.513 64.276 63.100 -0.561 0.000 0.803 191 P CB 0.099 31.443 31.700 -0.593 0.000 0.782 192 E N 1.457 121.473 120.200 -0.306 0.000 2.150 192 E HA -0.155 4.183 4.350 -0.019 0.000 0.193 192 E C 2.009 178.536 176.600 -0.122 0.000 0.985 192 E CA 1.150 57.454 56.400 -0.160 0.000 0.814 192 E CB -1.277 28.361 29.700 -0.104 0.000 0.752 192 E HN 0.433 nan 8.360 nan 0.000 0.466 193 I N -3.088 117.362 120.570 -0.200 0.000 3.684 193 I HA 0.078 4.237 4.170 -0.019 0.000 0.304 193 I C 2.004 178.045 176.117 -0.127 0.000 1.278 193 I CA 0.015 61.204 61.300 -0.185 0.000 1.272 193 I CB -0.011 37.777 38.000 -0.353 0.000 1.029 193 I HN -0.164 nan 8.210 nan 0.000 0.458 194 M N 2.143 121.654 119.600 -0.148 0.000 2.257 194 M HA 0.192 4.661 4.480 -0.019 0.000 0.260 194 M C 1.459 177.712 176.300 -0.079 0.000 1.102 194 M CA 1.347 56.568 55.300 -0.132 0.000 1.169 194 M CB -0.567 31.919 32.600 -0.190 0.000 1.323 194 M HN 0.412 nan 8.290 nan 0.000 0.447 195 L N -0.152 121.016 121.223 -0.092 0.000 2.719 195 L HA 0.419 4.748 4.340 -0.019 0.000 0.236 195 L C -0.689 176.182 176.870 0.002 0.000 1.285 195 L CA -0.316 54.471 54.840 -0.088 0.000 1.222 195 L CB -0.717 41.252 42.059 -0.150 0.000 1.493 195 L HN 0.248 nan 8.230 nan 0.000 0.415 196 N N 2.417 121.168 118.700 0.085 0.000 2.402 196 N HA -0.250 4.478 4.740 -0.019 0.000 0.292 196 N C -0.038 175.704 175.510 0.388 0.000 1.488 196 N CA 1.325 54.551 53.050 0.293 0.000 0.667 196 N CB -0.145 38.525 38.487 0.305 0.000 0.954 196 N HN 0.992 nan 8.380 nan 0.000 0.478 197 W N 3.500 124.787 121.300 -0.022 0.000 3.814 197 W HA -0.269 4.379 4.660 -0.020 0.000 0.481 197 W C 1.315 177.891 176.519 0.094 0.000 0.600 197 W CA -0.250 57.119 57.345 0.039 0.000 2.353 197 W CB -1.106 28.427 29.460 0.121 0.000 0.708 197 W HN 0.521 nan 8.180 nan 0.000 0.807 198 M N 3.006 122.538 119.600 -0.114 0.000 3.235 198 M HA 0.048 4.516 4.480 -0.019 0.000 0.184 198 M C 0.635 176.898 176.300 -0.061 0.000 1.325 198 M CA 1.255 56.448 55.300 -0.177 0.000 1.374 198 M CB -1.252 31.301 32.600 -0.077 0.000 1.620 198 M HN 0.542 nan 8.290 nan 0.000 0.429 199 H N 0.455 119.397 119.070 -0.214 0.000 4.541 199 H HA -0.194 4.350 4.556 -0.019 0.000 0.296 199 H C -2.412 172.977 175.328 0.100 0.000 0.661 199 H CA 0.636 56.626 56.048 -0.096 0.000 0.815 199 H CB -1.036 28.660 29.762 -0.111 0.000 1.081 199 H HN 0.752 nan 8.280 nan 0.000 0.322 200 Y N 4.221 124.196 120.300 -0.541 0.000 2.571 200 Y HA 0.600 5.139 4.550 -0.019 0.000 0.341 200 Y C -1.004 174.691 175.900 -0.341 0.000 1.076 200 Y CA -0.363 57.492 58.100 -0.408 0.000 1.029 200 Y CB 1.032 39.418 38.460 -0.123 0.000 1.308 200 Y HN 0.855 nan 8.280 nan 0.000 0.461 201 N N 0.104 118.744 118.700 -0.101 0.000 3.100 201 N HA 0.288 5.017 4.740 -0.019 0.000 0.344 201 N C 0.053 175.572 175.510 0.014 0.000 1.413 201 N CA -0.776 52.207 53.050 -0.111 0.000 0.752 201 N CB 0.723 39.155 38.487 -0.091 0.000 1.519 201 N HN 0.765 nan 8.380 nan 0.000 0.620 202 Q N -0.995 118.739 119.800 -0.110 0.000 2.291 202 Q HA -0.089 4.239 4.340 -0.019 0.000 0.205 202 Q C 0.959 176.904 176.000 -0.092 0.000 0.970 202 Q CA 1.721 57.353 55.803 -0.286 0.000 0.876 202 Q CB -0.492 27.810 28.738 -0.726 0.000 0.935 202 Q HN 0.878 nan 8.270 nan 0.000 0.455 203 T N -2.212 112.365 114.554 0.038 0.000 3.155 203 T HA -0.020 4.318 4.350 -0.019 0.000 0.264 203 T C 1.726 176.542 174.700 0.193 0.000 1.160 203 T CA 0.330 62.514 62.100 0.141 0.000 1.075 203 T CB -0.155 68.791 68.868 0.131 0.000 0.921 203 T HN 0.012 nan 8.240 nan 0.000 0.533 204 V N 1.925 121.940 119.914 0.169 0.000 2.407 204 V HA -0.143 3.965 4.120 -0.019 0.000 0.248 204 V C 2.357 178.585 176.094 0.223 0.000 1.055 204 V CA 2.146 64.541 62.300 0.159 0.000 1.049 204 V CB -0.460 31.426 31.823 0.106 0.000 0.662 204 V HN 0.519 nan 8.190 nan 0.000 0.455 205 D N -0.351 120.194 120.400 0.243 0.000 2.183 205 D HA -0.071 4.557 4.640 -0.019 0.000 0.203 205 D C 2.073 178.499 176.300 0.211 0.000 0.969 205 D CA 0.866 55.009 54.000 0.239 0.000 0.842 205 D CB -0.071 40.923 40.800 0.324 0.000 0.957 205 D HN 0.304 nan 8.370 nan 0.000 0.484 206 I N 0.354 121.066 120.570 0.237 0.000 2.315 206 I HA -0.210 3.948 4.170 -0.019 0.000 0.248 206 I C 2.386 178.625 176.117 0.204 0.000 1.117 206 I CA 0.696 62.110 61.300 0.190 0.000 1.404 206 I CB -0.963 37.147 38.000 0.184 0.000 1.071 206 I HN 0.275 nan 8.210 nan 0.000 0.419 207 W N 2.344 123.708 121.300 0.108 0.000 2.338 207 W HA -0.231 4.417 4.660 -0.020 0.000 0.304 207 W C 2.494 179.101 176.519 0.146 0.000 1.212 207 W CA 1.894 59.314 57.345 0.125 0.000 1.264 207 W CB -0.242 29.283 29.460 0.108 0.000 1.142 207 W HN 0.110 nan 8.180 nan 0.000 0.512 208 S N 0.770 116.663 115.700 0.321 0.000 2.368 208 S HA -0.181 4.277 4.470 -0.019 0.000 0.225 208 S C 1.861 176.524 174.600 0.105 0.000 1.030 208 S CA 1.601 59.951 58.200 0.251 0.000 0.999 208 S CB -0.801 62.522 63.200 0.206 0.000 0.844 208 S HN 0.123 nan 8.310 nan 0.000 0.459 209 V N 1.889 121.832 119.914 0.048 0.000 2.343 209 V HA -0.165 3.944 4.120 -0.019 0.000 0.247 209 V C 2.637 178.710 176.094 -0.035 0.000 1.051 209 V CA 1.954 64.251 62.300 -0.004 0.000 1.036 209 V CB -1.534 30.290 31.823 0.001 0.000 0.654 209 V HN 0.594 nan 8.190 nan 0.000 0.451 210 G N -1.196 107.558 108.800 -0.078 0.000 2.421 210 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.216 210 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.216 210 G C 1.741 176.517 174.900 -0.206 0.000 1.171 210 G CA 1.352 46.347 45.100 -0.174 0.000 0.775 210 G HN 0.541 nan 8.290 nan 0.000 0.543 211 C N 0.198 119.399 119.300 -0.164 0.000 2.429 211 C HA 0.075 4.524 4.460 -0.019 0.000 0.277 211 C C 2.843 177.876 174.990 0.071 0.000 1.262 211 C CA 0.428 59.408 59.018 -0.064 0.000 1.733 211 C CB -0.959 26.854 27.740 0.122 0.000 2.010 211 C HN 0.467 nan 8.230 nan 0.000 0.483 212 I N 0.356 120.991 120.570 0.108 0.000 2.202 212 I HA -0.259 3.899 4.170 -0.019 0.000 0.242 212 I C 2.654 178.757 176.117 -0.022 0.000 1.091 212 I CA 1.659 62.992 61.300 0.055 0.000 1.368 212 I CB -0.439 37.534 38.000 -0.045 0.000 1.058 212 I HN 0.346 nan 8.210 nan 0.000 0.410 213 M N 0.726 120.286 119.600 -0.066 0.000 2.080 213 M HA -0.242 4.227 4.480 -0.019 0.000 0.260 213 M C 2.389 178.586 176.300 -0.173 0.000 1.068 213 M CA 2.297 57.538 55.300 -0.099 0.000 1.109 213 M CB -0.141 32.395 32.600 -0.106 0.000 1.342 213 M HN 0.264 nan 8.290 nan 0.000 0.405 214 A N -0.105 122.565 122.820 -0.250 0.000 1.902 214 A HA -0.246 4.062 4.320 -0.019 0.000 0.217 214 A C 1.969 179.482 177.584 -0.119 0.000 1.181 214 A CA 2.063 53.910 52.037 -0.317 0.000 0.623 214 A CB -0.959 17.843 19.000 -0.330 0.000 0.818 214 A HN 0.739 nan 8.150 nan 0.000 0.443 215 E N -0.165 119.992 120.200 -0.071 0.000 2.150 215 E HA -0.125 4.214 4.350 -0.019 0.000 0.193 215 E C 1.867 178.454 176.600 -0.022 0.000 0.985 215 E CA 0.831 57.218 56.400 -0.020 0.000 0.814 215 E CB -0.184 29.550 29.700 0.057 0.000 0.752 215 E HN 0.635 nan 8.360 nan 0.000 0.466 216 L N 0.401 121.599 121.223 -0.041 0.000 2.141 216 L HA -0.152 4.177 4.340 -0.019 0.000 0.209 216 L C 2.399 179.244 176.870 -0.042 0.000 1.094 216 L CA 0.731 55.538 54.840 -0.054 0.000 0.763 216 L CB -0.230 41.787 42.059 -0.070 0.000 0.908 216 L HN 0.273 nan 8.230 nan 0.000 0.437 217 L N -0.845 120.351 121.223 -0.045 0.000 2.209 217 L HA -0.086 4.243 4.340 -0.019 0.000 0.207 217 L C 2.558 179.436 176.870 0.014 0.000 1.094 217 L CA 1.507 56.333 54.840 -0.023 0.000 0.790 217 L CB -0.415 41.597 42.059 -0.079 0.000 0.932 217 L HN 0.382 nan 8.230 nan 0.000 0.447 218 T N -4.927 109.638 114.554 0.019 0.000 3.015 218 T HA 0.234 4.572 4.350 -0.019 0.000 0.250 218 T C 1.532 176.232 174.700 0.001 0.000 1.057 218 T CA 0.584 62.699 62.100 0.026 0.000 1.066 218 T CB 0.799 69.692 68.868 0.041 0.000 0.959 218 T HN 0.365 nan 8.240 nan 0.000 0.488 219 G N 1.763 110.560 108.800 -0.005 0.000 2.179 219 G HA2 -0.232 3.717 3.960 -0.019 0.000 0.260 219 G HA3 -0.232 3.717 3.960 -0.019 0.000 0.260 219 G C 0.119 175.013 174.900 -0.011 0.000 0.977 219 G CA 0.103 45.200 45.100 -0.004 0.000 0.641 219 G HN 0.741 nan 8.290 nan 0.000 0.533 220 R N 0.203 120.683 120.500 -0.032 0.000 2.740 220 R HA 0.561 4.889 4.340 -0.019 0.000 0.282 220 R C -0.250 175.991 176.300 -0.097 0.000 0.969 220 R CA -0.470 55.591 56.100 -0.066 0.000 0.918 220 R CB 1.119 31.363 30.300 -0.093 0.000 1.175 220 R HN 0.131 nan 8.270 nan 0.000 0.464 221 T N 2.769 117.233 114.554 -0.149 0.000 2.902 221 T HA -0.023 4.315 4.350 -0.019 0.000 0.301 221 T C 1.346 175.841 174.700 -0.343 0.000 1.012 221 T CA -0.254 61.704 62.100 -0.236 0.000 1.151 221 T CB 0.566 69.160 68.868 -0.455 0.000 0.946 221 T HN 0.348 nan 8.240 nan 0.000 0.542 222 L N 2.693 123.673 121.223 -0.405 0.000 2.027 222 L HA 0.168 4.497 4.340 -0.019 0.000 0.206 222 L C 0.219 176.607 176.870 -0.802 0.000 1.074 222 L CA 1.748 56.187 54.840 -0.668 0.000 0.745 222 L CB -0.263 41.270 42.059 -0.878 0.000 0.898 222 L HN 0.680 nan 8.230 nan 0.000 0.433 223 F N 0.528 120.308 119.950 -0.283 0.000 2.686 223 F HA 0.403 4.918 4.527 -0.020 0.000 0.365 223 F C -2.183 173.297 175.800 -0.533 0.000 1.196 223 F CA -2.277 55.557 58.000 -0.276 0.000 1.198 223 F CB 0.304 39.245 39.000 -0.099 0.000 1.454 223 F HN -0.032 nan 8.300 nan 0.000 0.539 224 P HA 0.162 nan 4.420 nan 0.000 0.231 224 P C 0.554 177.571 177.300 -0.472 0.000 1.811 224 P CA 0.147 62.466 63.100 -1.302 0.000 1.051 224 P CB 0.471 31.470 31.700 -1.170 0.000 1.951 225 G N 1.419 110.164 108.800 -0.091 0.000 2.365 225 G HA2 0.185 4.134 3.960 -0.019 0.000 0.249 225 G HA3 0.185 4.134 3.960 -0.019 0.000 0.249 225 G C 1.216 176.311 174.900 0.325 0.000 1.288 225 G CA -0.129 45.071 45.100 0.166 0.000 0.887 225 G HN 0.364 nan 8.290 nan 0.000 0.524 226 T N -1.031 113.645 114.554 0.204 0.000 3.055 226 T HA 0.122 4.460 4.350 -0.019 0.000 0.265 226 T C 0.507 175.312 174.700 0.176 0.000 1.111 226 T CA 1.021 63.235 62.100 0.191 0.000 1.118 226 T CB -0.257 68.685 68.868 0.123 0.000 0.909 226 T HN 0.719 nan 8.240 nan 0.000 0.501 227 D N -2.087 118.425 120.400 0.187 0.000 2.692 227 D HA 0.179 4.807 4.640 -0.019 0.000 0.290 227 D C 0.271 176.728 176.300 0.261 0.000 1.281 227 D CA -0.906 53.221 54.000 0.211 0.000 0.804 227 D CB -0.045 40.828 40.800 0.122 0.000 1.331 227 D HN 0.074 nan 8.370 nan 0.000 0.432 228 H N -0.687 118.400 119.070 0.029 0.000 2.489 228 H HA 0.049 4.594 4.556 -0.019 0.000 0.293 228 H C 1.217 176.540 175.328 -0.008 0.000 1.066 228 H CA 1.002 57.051 56.048 0.002 0.000 1.305 228 H CB 0.318 30.063 29.762 -0.029 0.000 1.386 228 H HN 0.286 nan 8.280 nan 0.000 0.551 229 I N 0.132 120.778 120.570 0.128 0.000 2.494 229 I HA -0.158 4.000 4.170 -0.019 0.000 0.250 229 I C 2.258 178.442 176.117 0.110 0.000 1.112 229 I CA 0.858 62.227 61.300 0.114 0.000 1.438 229 I CB 0.011 38.088 38.000 0.128 0.000 1.111 229 I HN 0.088 nan 8.210 nan 0.000 0.431 230 D N 0.569 121.029 120.400 0.100 0.000 2.178 230 D HA -0.260 4.368 4.640 -0.019 0.000 0.201 230 D C 2.098 178.437 176.300 0.065 0.000 0.980 230 D CA 1.214 55.263 54.000 0.082 0.000 0.842 230 D CB 0.130 40.981 40.800 0.084 0.000 0.948 230 D HN 0.121 nan 8.370 nan 0.000 0.472 231 Q N -0.427 119.413 119.800 0.065 0.000 2.050 231 Q HA -0.087 4.241 4.340 -0.019 0.000 0.202 231 Q C 1.924 177.900 176.000 -0.041 0.000 0.980 231 Q CA 1.034 56.852 55.803 0.026 0.000 0.840 231 Q CB -0.477 28.261 28.738 -0.000 0.000 0.898 231 Q HN 0.270 nan 8.270 nan 0.000 0.424 232 L N 0.584 121.794 121.223 -0.022 0.000 2.046 232 L HA -0.148 4.180 4.340 -0.019 0.000 0.208 232 L C 2.008 178.877 176.870 -0.002 0.000 1.077 232 L CA 1.861 56.688 54.840 -0.022 0.000 0.747 232 L CB -0.943 41.156 42.059 0.067 0.000 0.896 232 L HN 0.281 nan 8.230 nan 0.000 0.432 233 K N -0.731 119.690 120.400 0.035 0.000 2.032 233 K HA -0.166 4.142 4.320 -0.019 0.000 0.209 233 K C 2.097 178.707 176.600 0.016 0.000 1.048 233 K CA 1.104 57.410 56.287 0.031 0.000 0.927 233 K CB -0.193 32.333 32.500 0.043 0.000 0.712 233 K HN 0.256 nan 8.250 nan 0.000 0.441 234 L N 0.646 121.878 121.223 0.014 0.000 2.046 234 L HA -0.186 4.142 4.340 -0.019 0.000 0.208 234 L C 2.375 179.258 176.870 0.022 0.000 1.077 234 L CA 1.105 55.985 54.840 0.065 0.000 0.747 234 L CB -0.456 41.677 42.059 0.124 0.000 0.896 234 L HN 0.170 nan 8.230 nan 0.000 0.432 235 I N -0.081 120.309 120.570 -0.299 0.000 2.127 235 I HA -0.329 3.829 4.170 -0.019 0.000 0.241 235 I C 2.388 178.450 176.117 -0.090 0.000 1.075 235 I CA 1.499 62.450 61.300 -0.581 0.000 1.334 235 I CB -0.250 37.447 38.000 -0.504 0.000 1.040 235 I HN 0.195 nan 8.210 nan 0.000 0.405 236 L N -0.098 121.105 121.223 -0.032 0.000 2.275 236 L HA -0.153 4.176 4.340 -0.019 0.000 0.215 236 L C 2.620 179.529 176.870 0.065 0.000 1.119 236 L CA 1.018 55.878 54.840 0.033 0.000 0.790 236 L CB -0.559 41.510 42.059 0.017 0.000 0.919 236 L HN 0.172 nan 8.230 nan 0.000 0.443 237 R N -0.328 120.212 120.500 0.066 0.000 2.092 237 R HA -0.149 4.179 4.340 -0.019 0.000 0.231 237 R C 2.154 178.511 176.300 0.095 0.000 1.119 237 R CA 1.155 57.295 56.100 0.068 0.000 0.970 237 R CB -0.215 30.117 30.300 0.054 0.000 0.864 237 R HN 0.193 nan 8.270 nan 0.000 0.440 238 L N 0.162 121.477 121.223 0.155 0.000 2.102 238 L HA -0.035 4.294 4.340 -0.019 0.000 0.202 238 L C 1.936 178.967 176.870 0.268 0.000 1.076 238 L CA 1.282 56.222 54.840 0.167 0.000 0.761 238 L CB -0.040 42.130 42.059 0.185 0.000 0.921 238 L HN 0.042 nan 8.230 nan 0.000 0.444 239 V N -1.803 118.290 119.914 0.299 0.000 3.406 239 V HA 0.507 4.615 4.120 -0.019 0.000 0.263 239 V C 1.012 177.232 176.094 0.209 0.000 1.172 239 V CA 0.253 62.755 62.300 0.336 0.000 1.140 239 V CB -1.339 30.737 31.823 0.421 0.000 0.784 239 V HN 0.690 nan 8.190 nan 0.000 0.467 240 G N -0.159 108.731 108.800 0.150 0.000 2.758 240 G HA2 -0.155 3.793 3.960 -0.019 0.000 0.686 240 G HA3 -0.155 3.793 3.960 -0.019 0.000 0.686 240 G C -0.310 174.631 174.900 0.070 0.000 1.389 240 G CA -0.232 44.925 45.100 0.096 0.000 0.845 240 G HN 0.625 nan 8.290 nan 0.000 0.572 241 T N 2.629 117.209 114.554 0.043 0.000 2.926 241 T HA 0.495 4.833 4.350 -0.019 0.000 0.307 241 T C -1.591 173.124 174.700 0.026 0.000 1.059 241 T CA -0.001 62.113 62.100 0.024 0.000 1.122 241 T CB 0.417 69.288 68.868 0.005 0.000 0.972 241 T HN 0.559 nan 8.240 nan 0.000 0.545 242 P HA 0.231 nan 4.420 nan 0.000 0.265 242 P C 0.187 177.496 177.300 0.016 0.000 1.193 242 P CA -0.202 62.910 63.100 0.021 0.000 0.765 242 P CB 0.328 32.036 31.700 0.015 0.000 0.823 243 G N 1.360 110.172 108.800 0.019 0.000 2.535 243 G HA2 0.376 4.325 3.960 -0.019 0.000 0.282 243 G HA3 0.376 4.325 3.960 -0.019 0.000 0.282 243 G C 1.086 175.991 174.900 0.010 0.000 1.350 243 G CA -0.018 45.090 45.100 0.014 0.000 1.039 243 G HN 0.460 nan 8.290 nan 0.000 0.509 244 A N -0.743 122.081 122.820 0.007 0.000 1.851 244 A HA -0.084 4.224 4.320 -0.019 0.000 0.216 244 A C 2.170 179.757 177.584 0.004 0.000 1.195 244 A CA 2.428 54.467 52.037 0.004 0.000 0.622 244 A CB -0.794 18.207 19.000 0.003 0.000 0.831 244 A HN 0.650 nan 8.150 nan 0.000 0.444 245 E N -0.435 119.769 120.200 0.006 0.000 2.097 245 E HA -0.207 4.132 4.350 -0.019 0.000 0.196 245 E C 1.776 178.381 176.600 0.008 0.000 1.000 245 E CA 1.619 58.024 56.400 0.007 0.000 0.804 245 E CB -0.396 29.310 29.700 0.011 0.000 0.740 245 E HN 0.445 nan 8.360 nan 0.000 0.454 246 L N -0.374 120.857 121.223 0.012 0.000 2.044 246 L HA 0.029 4.357 4.340 -0.019 0.000 0.205 246 L C 2.210 179.085 176.870 0.007 0.000 1.075 246 L CA 1.387 56.236 54.840 0.015 0.000 0.747 246 L CB -0.768 41.304 42.059 0.021 0.000 0.903 246 L HN 0.259 nan 8.230 nan 0.000 0.435 247 L N -0.112 121.114 121.223 0.005 0.000 2.081 247 L HA -0.249 4.080 4.340 -0.019 0.000 0.212 247 L C 2.453 179.320 176.870 -0.005 0.000 1.080 247 L CA 1.507 56.348 54.840 0.001 0.000 0.754 247 L CB -0.628 41.431 42.059 0.000 0.000 0.893 247 L HN 0.209 nan 8.230 nan 0.000 0.433 248 K N -0.118 120.278 120.400 -0.007 0.000 2.147 248 K HA -0.163 4.146 4.320 -0.019 0.000 0.205 248 K C 1.888 178.476 176.600 -0.021 0.000 1.049 248 K CA 1.312 57.591 56.287 -0.013 0.000 0.936 248 K CB -0.270 32.223 32.500 -0.011 0.000 0.722 248 K HN 0.329 nan 8.250 nan 0.000 0.446 249 K N 0.212 120.601 120.400 -0.019 0.000 2.444 249 K HA 0.158 4.467 4.320 -0.019 0.000 0.193 249 K C 0.242 176.820 176.600 -0.036 0.000 1.024 249 K CA 0.021 56.289 56.287 -0.031 0.000 1.077 249 K CB 0.213 32.702 32.500 -0.018 0.000 0.833 249 K HN 0.010 nan 8.250 nan 0.000 0.517 250 I N 1.606 122.159 120.570 -0.028 0.000 2.291 250 I HA -0.037 4.122 4.170 -0.019 0.000 0.292 250 I C 1.168 177.257 176.117 -0.047 0.000 1.064 250 I CA -0.162 61.118 61.300 -0.035 0.000 1.269 250 I CB 1.470 39.460 38.000 -0.017 0.000 1.418 250 I HN 0.082 nan 8.210 nan 0.000 0.485 251 S N 2.146 117.802 115.700 -0.073 0.000 2.446 251 S HA -0.010 4.449 4.470 -0.019 0.000 0.225 251 S C 1.124 175.682 174.600 -0.070 0.000 1.016 251 S CA -0.168 57.986 58.200 -0.076 0.000 0.943 251 S CB 0.031 63.172 63.200 -0.099 0.000 0.786 251 S HN 0.546 nan 8.310 nan 0.000 0.508 252 S N 1.863 117.514 115.700 -0.082 0.000 2.465 252 S HA 0.143 4.602 4.470 -0.019 0.000 0.280 252 S C 1.091 175.680 174.600 -0.019 0.000 1.232 252 S CA -0.526 57.638 58.200 -0.059 0.000 1.066 252 S CB 0.532 63.686 63.200 -0.076 0.000 0.929 252 S HN 0.498 nan 8.310 nan 0.000 0.494 253 E N 3.722 123.918 120.200 -0.006 0.000 2.038 253 E HA -0.160 4.179 4.350 -0.019 0.000 0.195 253 E C 2.033 178.649 176.600 0.026 0.000 1.000 253 E CA 1.803 58.208 56.400 0.008 0.000 0.803 253 E CB -0.368 29.337 29.700 0.009 0.000 0.750 253 E HN 0.823 nan 8.360 nan 0.000 0.448 254 S N 0.252 115.973 115.700 0.035 0.000 2.382 254 S HA -0.085 4.373 4.470 -0.019 0.000 0.228 254 S C 2.157 176.806 174.600 0.082 0.000 1.027 254 S CA 1.326 59.559 58.200 0.056 0.000 0.991 254 S CB -0.206 63.024 63.200 0.050 0.000 0.823 254 S HN 0.360 nan 8.310 nan 0.000 0.469 255 A N 1.680 124.536 122.820 0.060 0.000 1.897 255 A HA 0.141 4.449 4.320 -0.019 0.000 0.215 255 A C 2.387 180.031 177.584 0.100 0.000 1.181 255 A CA 1.045 53.128 52.037 0.076 0.000 0.620 255 A CB -0.599 18.417 19.000 0.027 0.000 0.821 255 A HN 0.551 nan 8.150 nan 0.000 0.443 256 R N -0.370 120.162 120.500 0.055 0.000 2.075 256 R HA -0.103 4.225 4.340 -0.019 0.000 0.232 256 R C 1.811 178.137 176.300 0.044 0.000 1.126 256 R CA 1.381 57.504 56.100 0.039 0.000 0.963 256 R CB -0.234 30.075 30.300 0.015 0.000 0.858 256 R HN 0.500 nan 8.270 nan 0.000 0.435 257 N N 0.003 118.736 118.700 0.055 0.000 2.120 257 N HA -0.223 4.505 4.740 -0.019 0.000 0.188 257 N C 1.485 177.030 175.510 0.059 0.000 1.024 257 N CA 1.239 54.318 53.050 0.049 0.000 0.852 257 N CB -0.487 38.033 38.487 0.055 0.000 1.003 257 N HN 0.278 nan 8.380 nan 0.000 0.424 258 Y N 1.467 121.767 120.300 -0.000 0.000 2.114 258 Y HA -0.061 4.477 4.550 -0.020 0.000 0.284 258 Y C 2.260 178.158 175.900 -0.004 0.000 1.143 258 Y CA 1.326 59.426 58.100 0.000 0.000 1.135 258 Y CB -0.443 38.019 38.460 0.003 0.000 0.980 258 Y HN -0.045 nan 8.280 nan 0.000 0.499 259 I N 0.225 120.810 120.570 0.025 0.000 2.163 259 I HA -0.368 3.790 4.170 -0.019 0.000 0.243 259 I C 2.381 178.438 176.117 -0.101 0.000 1.085 259 I CA 1.544 62.821 61.300 -0.039 0.000 1.347 259 I CB -0.478 37.547 38.000 0.040 0.000 1.044 259 I HN 0.354 nan 8.210 nan 0.000 0.408 260 Q N 0.100 119.860 119.800 -0.066 0.000 2.291 260 Q HA -0.162 4.167 4.340 -0.019 0.000 0.206 260 Q C 2.370 178.319 176.000 -0.086 0.000 0.976 260 Q CA 1.829 57.596 55.803 -0.059 0.000 0.875 260 Q CB -0.194 28.525 28.738 -0.030 0.000 0.927 260 Q HN 0.628 nan 8.270 nan 0.000 0.450 261 S N -0.515 115.102 115.700 -0.138 0.000 2.496 261 S HA 0.038 4.497 4.470 -0.019 0.000 0.224 261 S C 1.002 175.498 174.600 -0.175 0.000 0.996 261 S CA -0.159 57.951 58.200 -0.150 0.000 0.927 261 S CB -0.179 62.918 63.200 -0.171 0.000 0.774 261 S HN 0.134 nan 8.310 nan 0.000 0.524 262 L N 3.073 124.166 121.223 -0.217 0.000 2.395 262 L HA 0.357 4.686 4.340 -0.019 0.000 0.269 262 L C 0.571 177.382 176.870 -0.099 0.000 1.133 262 L CA -0.689 54.044 54.840 -0.178 0.000 0.812 262 L CB 0.492 42.430 42.059 -0.202 0.000 1.125 262 L HN 0.125 nan 8.230 nan 0.000 0.452 263 T N -0.339 114.173 114.554 -0.070 0.000 2.888 263 T HA 0.069 4.407 4.350 -0.019 0.000 0.301 263 T C -0.017 174.663 174.700 -0.033 0.000 1.001 263 T CA -0.684 61.391 62.100 -0.043 0.000 1.147 263 T CB 0.748 69.597 68.868 -0.031 0.000 0.931 263 T HN 0.631 nan 8.240 nan 0.000 0.541 264 Q N 2.550 122.336 119.800 -0.024 0.000 2.283 264 Q HA 0.134 4.462 4.340 -0.019 0.000 0.301 264 Q C -0.587 175.411 176.000 -0.003 0.000 1.063 264 Q CA 0.392 56.188 55.803 -0.012 0.000 0.952 264 Q CB 0.260 28.993 28.738 -0.008 0.000 1.166 264 Q HN 0.635 nan 8.270 nan 0.000 0.381 265 M N 5.769 125.373 119.600 0.006 0.000 2.393 265 M HA 0.450 4.919 4.480 -0.019 0.000 0.299 265 M C -2.419 173.898 176.300 0.029 0.000 1.103 265 M CA -2.054 53.256 55.300 0.016 0.000 0.910 265 M CB 1.803 34.415 32.600 0.021 0.000 1.659 265 M HN 0.521 nan 8.290 nan 0.000 0.445 266 P HA 0.272 nan 4.420 nan 0.000 0.276 266 P C -1.149 176.191 177.300 0.066 0.000 1.244 266 P CA -0.548 62.577 63.100 0.042 0.000 0.801 266 P CB 0.854 32.575 31.700 0.034 0.000 1.006 267 K N 2.252 122.700 120.400 0.080 0.000 2.339 267 K HA 0.272 4.581 4.320 -0.019 0.000 0.286 267 K C 0.083 176.762 176.600 0.132 0.000 1.050 267 K CA -0.143 56.220 56.287 0.126 0.000 0.956 267 K CB -0.000 32.567 32.500 0.112 0.000 0.990 267 K HN 0.337 nan 8.250 nan 0.000 0.475 268 M N 3.123 122.834 119.600 0.186 0.000 2.241 268 M HA 0.063 4.531 4.480 -0.019 0.000 0.335 268 M C 0.489 176.940 176.300 0.250 0.000 1.122 268 M CA -0.193 55.206 55.300 0.165 0.000 1.164 268 M CB 0.804 33.470 32.600 0.110 0.000 1.459 268 M HN 0.701 nan 8.290 nan 0.000 0.461 269 N N 0.996 119.798 118.700 0.171 0.000 2.430 269 N HA 0.082 4.811 4.740 -0.019 0.000 0.265 269 N C -0.108 175.579 175.510 0.296 0.000 1.100 269 N CA -0.312 52.845 53.050 0.179 0.000 0.961 269 N CB 0.603 39.142 38.487 0.088 0.000 1.075 269 N HN 0.474 nan 8.380 nan 0.000 0.478 270 F N 2.650 122.630 119.950 0.051 0.000 2.451 270 F HA 0.004 4.521 4.527 -0.016 0.000 0.299 270 F C 2.275 178.148 175.800 0.122 0.000 1.101 270 F CA 0.219 58.291 58.000 0.121 0.000 1.436 270 F CB -0.971 38.185 39.000 0.259 0.000 1.074 270 F HN 0.629 nan 8.300 nan 0.000 0.553 271 A N 0.283 123.241 122.820 0.229 0.000 1.968 271 A HA -0.138 4.171 4.320 -0.019 0.000 0.217 271 A C 1.940 179.563 177.584 0.065 0.000 1.169 271 A CA 1.487 53.604 52.037 0.133 0.000 0.638 271 A CB -0.506 18.546 19.000 0.087 0.000 0.812 271 A HN 0.309 nan 8.150 nan 0.000 0.446 272 N N -0.448 118.271 118.700 0.032 0.000 2.353 272 N HA 0.044 4.772 4.740 -0.019 0.000 0.185 272 N C 1.298 176.740 175.510 -0.114 0.000 1.098 272 N CA 0.885 53.919 53.050 -0.025 0.000 0.872 272 N CB 0.264 38.742 38.487 -0.015 0.000 0.970 272 N HN 0.305 nan 8.380 nan 0.000 0.467 273 V N -0.077 119.711 119.914 -0.209 0.000 2.436 273 V HA 0.091 4.199 4.120 -0.019 0.000 0.240 273 V C 0.261 175.965 176.094 -0.649 0.000 1.040 273 V CA 0.832 62.810 62.300 -0.537 0.000 1.052 273 V CB -0.276 31.034 31.823 -0.854 0.000 0.707 273 V HN 0.004 nan 8.190 nan 0.000 0.469 274 F N 2.680 122.583 119.950 -0.078 0.000 2.606 274 F HA 0.417 4.938 4.527 -0.010 0.000 0.347 274 F C 0.615 176.392 175.800 -0.039 0.000 1.207 274 F CA -0.959 56.996 58.000 -0.074 0.000 1.306 274 F CB -0.895 38.056 39.000 -0.083 0.000 1.657 274 F HN 0.088 nan 8.300 nan 0.000 0.606 275 I N -0.740 119.846 120.570 0.027 0.000 2.668 275 I HA 0.396 4.554 4.170 -0.019 0.000 0.285 275 I C 1.215 177.357 176.117 0.042 0.000 1.168 275 I CA 0.276 61.589 61.300 0.021 0.000 1.424 275 I CB -0.010 37.980 38.000 -0.017 0.000 1.377 275 I HN 0.640 nan 8.210 nan 0.000 0.560 276 G N 3.533 112.359 108.800 0.043 0.000 2.205 276 G HA2 -0.229 3.719 3.960 -0.019 0.000 0.261 276 G HA3 -0.229 3.719 3.960 -0.019 0.000 0.261 276 G C 0.402 175.334 174.900 0.053 0.000 0.980 276 G CA 0.088 45.214 45.100 0.042 0.000 0.632 276 G HN 1.310 nan 8.290 nan 0.000 0.533 277 A N 0.013 122.874 122.820 0.068 0.000 2.351 277 A HA 0.585 4.893 4.320 -0.019 0.000 0.257 277 A C 0.738 178.347 177.584 0.041 0.000 1.087 277 A CA 0.393 52.462 52.037 0.053 0.000 0.798 277 A CB 0.269 19.294 19.000 0.041 0.000 1.033 277 A HN 0.904 nan 8.150 nan 0.000 0.488 278 N N 1.487 120.216 118.700 0.048 0.000 2.294 278 N HA -0.012 4.717 4.740 -0.019 0.000 0.263 278 N C -1.754 173.764 175.510 0.014 0.000 1.281 278 N CA -1.120 51.969 53.050 0.067 0.000 0.846 278 N CB 0.672 39.262 38.487 0.172 0.000 1.061 278 N HN 0.203 nan 8.380 nan 0.000 0.478 279 P HA -0.116 nan 4.420 nan 0.000 0.218 279 P C 1.465 178.763 177.300 -0.002 0.000 1.148 279 P CA 1.087 64.198 63.100 0.019 0.000 0.822 279 P CB 0.227 31.946 31.700 0.031 0.000 0.784 280 L N -1.409 119.827 121.223 0.022 0.000 2.141 280 L HA -0.122 4.207 4.340 -0.019 0.000 0.209 280 L C 2.439 179.156 176.870 -0.256 0.000 1.094 280 L CA 1.270 56.144 54.840 0.056 0.000 0.763 280 L CB -0.974 41.212 42.059 0.212 0.000 0.908 280 L HN -0.031 nan 8.230 nan 0.000 0.437 281 A N -0.282 122.211 122.820 -0.544 0.000 1.873 281 A HA -0.123 4.186 4.320 -0.019 0.000 0.215 281 A C 2.319 179.597 177.584 -0.511 0.000 1.186 281 A CA 1.533 52.993 52.037 -0.961 0.000 0.616 281 A CB -0.728 17.826 19.000 -0.743 0.000 0.823 281 A HN 0.155 nan 8.150 nan 0.000 0.442 282 V N 0.691 120.456 119.914 -0.248 0.000 2.295 282 V HA -0.287 3.822 4.120 -0.019 0.000 0.246 282 V C 2.368 178.426 176.094 -0.061 0.000 1.049 282 V CA 2.555 64.810 62.300 -0.075 0.000 1.024 282 V CB -0.916 30.948 31.823 0.069 0.000 0.648 282 V HN 0.733 nan 8.190 nan 0.000 0.447 283 D N -0.097 120.266 120.400 -0.062 0.000 2.106 283 D HA -0.226 4.403 4.640 -0.019 0.000 0.191 283 D C 1.988 178.242 176.300 -0.077 0.000 0.997 283 D CA 1.731 55.724 54.000 -0.011 0.000 0.834 283 D CB -0.231 40.640 40.800 0.118 0.000 0.956 283 D HN 0.255 nan 8.370 nan 0.000 0.448 284 L N -0.149 120.898 121.223 -0.292 0.000 2.042 284 L HA -0.122 4.207 4.340 -0.019 0.000 0.210 284 L C 2.121 178.838 176.870 -0.255 0.000 1.076 284 L CA 1.362 55.907 54.840 -0.493 0.000 0.749 284 L CB -0.702 40.834 42.059 -0.872 0.000 0.893 284 L HN 0.167 nan 8.230 nan 0.000 0.432 285 L N -0.286 120.800 121.223 -0.229 0.000 2.042 285 L HA -0.247 4.081 4.340 -0.019 0.000 0.210 285 L C 2.597 179.509 176.870 0.070 0.000 1.076 285 L CA 1.757 56.541 54.840 -0.095 0.000 0.749 285 L CB -1.259 40.714 42.059 -0.143 0.000 0.893 285 L HN 0.434 nan 8.230 nan 0.000 0.432 286 E N -0.737 119.416 120.200 -0.078 0.000 2.118 286 E HA -0.236 4.102 4.350 -0.019 0.000 0.195 286 E C 2.138 178.636 176.600 -0.170 0.000 0.992 286 E CA 1.212 57.369 56.400 -0.405 0.000 0.804 286 E CB 0.079 29.477 29.700 -0.504 0.000 0.741 286 E HN 0.398 nan 8.360 nan 0.000 0.458 287 K N -0.453 119.901 120.400 -0.078 0.000 2.148 287 K HA -0.062 4.247 4.320 -0.019 0.000 0.204 287 K C 1.967 178.590 176.600 0.038 0.000 1.050 287 K CA 1.098 57.381 56.287 -0.008 0.000 0.942 287 K CB 0.061 32.574 32.500 0.021 0.000 0.724 287 K HN 0.179 nan 8.250 nan 0.000 0.446 288 M N -0.279 119.338 119.600 0.027 0.000 2.357 288 M HA -0.019 4.450 4.480 -0.019 0.000 0.266 288 M C 0.523 176.879 176.300 0.094 0.000 1.095 288 M CA 0.670 56.005 55.300 0.058 0.000 1.156 288 M CB 0.316 32.913 32.600 -0.003 0.000 1.365 288 M HN -0.023 nan 8.290 nan 0.000 0.447 289 L N 0.890 122.159 121.223 0.077 0.000 2.851 289 L HA 0.231 4.559 4.340 -0.019 0.000 0.237 289 L C -0.195 176.890 176.870 0.358 0.000 1.257 289 L CA -0.053 54.825 54.840 0.065 0.000 1.061 289 L CB -0.613 41.539 42.059 0.156 0.000 1.372 289 L HN -0.090 nan 8.230 nan 0.000 0.493 290 V N 0.358 120.467 119.914 0.326 0.000 2.488 290 V HA 0.061 4.169 4.120 -0.019 0.000 0.277 290 V C 1.700 178.001 176.094 0.344 0.000 1.046 290 V CA -0.078 62.381 62.300 0.265 0.000 0.986 290 V CB 1.920 33.832 31.823 0.148 0.000 0.989 290 V HN 0.369 nan 8.190 nan 0.000 0.475 291 L N 2.651 124.029 121.223 0.258 0.000 2.042 291 L HA -0.090 4.239 4.340 -0.019 0.000 0.210 291 L C 1.139 178.052 176.870 0.070 0.000 1.076 291 L CA 1.314 56.237 54.840 0.137 0.000 0.749 291 L CB 0.015 42.127 42.059 0.089 0.000 0.893 291 L HN 0.747 nan 8.230 nan 0.000 0.432 292 D N -0.837 119.616 120.400 0.088 0.000 2.344 292 D HA -0.002 4.626 4.640 -0.019 0.000 0.253 292 D C 1.348 177.701 176.300 0.088 0.000 1.255 292 D CA 0.272 54.315 54.000 0.071 0.000 0.894 292 D CB 1.152 41.991 40.800 0.064 0.000 1.067 292 D HN 0.147 nan 8.370 nan 0.000 0.492 293 S N 2.420 118.163 115.700 0.072 0.000 2.440 293 S HA -0.218 4.241 4.470 -0.019 0.000 0.238 293 S C 1.290 175.939 174.600 0.081 0.000 1.010 293 S CA 0.808 59.053 58.200 0.074 0.000 0.972 293 S CB 0.031 63.249 63.200 0.030 0.000 0.774 293 S HN 0.399 nan 8.310 nan 0.000 0.501 294 D N 1.460 121.914 120.400 0.089 0.000 2.224 294 D HA 0.063 4.691 4.640 -0.019 0.000 0.205 294 D C 1.971 178.316 176.300 0.076 0.000 0.965 294 D CA 0.900 54.954 54.000 0.091 0.000 0.852 294 D CB 0.008 40.864 40.800 0.094 0.000 0.947 294 D HN 0.458 nan 8.370 nan 0.000 0.494 295 K N 0.025 120.471 120.400 0.077 0.000 2.334 295 K HA 0.110 4.418 4.320 -0.019 0.000 0.195 295 K C 0.861 177.510 176.600 0.081 0.000 1.045 295 K CA -0.261 56.068 56.287 0.070 0.000 1.004 295 K CB 0.799 33.336 32.500 0.061 0.000 0.837 295 K HN 0.007 nan 8.250 nan 0.000 0.510 296 R N 2.031 122.593 120.500 0.103 0.000 2.585 296 R HA 0.057 4.385 4.340 -0.019 0.000 0.275 296 R C 0.209 176.573 176.300 0.107 0.000 1.018 296 R CA -0.012 56.161 56.100 0.123 0.000 1.072 296 R CB 0.180 30.577 30.300 0.162 0.000 0.953 296 R HN 0.088 nan 8.270 nan 0.000 0.419 297 I N 3.154 123.786 120.570 0.104 0.000 2.813 297 I HA -0.052 4.106 4.170 -0.019 0.000 0.287 297 I C 0.648 176.833 176.117 0.114 0.000 1.196 297 I CA 0.414 61.775 61.300 0.103 0.000 1.421 297 I CB 0.862 38.923 38.000 0.101 0.000 1.365 297 I HN 0.777 nan 8.210 nan 0.000 0.591 298 T N 3.556 118.178 114.554 0.112 0.000 2.862 298 T HA 0.479 4.817 4.350 -0.019 0.000 0.276 298 T C 0.998 175.775 174.700 0.128 0.000 0.974 298 T CA -0.191 61.984 62.100 0.126 0.000 0.966 298 T CB 1.512 70.447 68.868 0.110 0.000 1.072 298 T HN 0.689 nan 8.240 nan 0.000 0.538 299 A N 0.605 123.511 122.820 0.142 0.000 1.902 299 A HA 0.213 4.522 4.320 -0.019 0.000 0.217 299 A C 2.620 180.243 177.584 0.064 0.000 1.181 299 A CA 1.752 53.833 52.037 0.073 0.000 0.623 299 A CB -1.573 17.433 19.000 0.011 0.000 0.818 299 A HN 1.201 nan 8.150 nan 0.000 0.443 300 A N -0.769 122.103 122.820 0.086 0.000 1.902 300 A HA -0.198 4.111 4.320 -0.019 0.000 0.217 300 A C 2.137 179.783 177.584 0.104 0.000 1.181 300 A CA 1.689 53.783 52.037 0.095 0.000 0.623 300 A CB -0.543 18.515 19.000 0.097 0.000 0.818 300 A HN 0.653 nan 8.150 nan 0.000 0.443 301 Q N -0.728 119.135 119.800 0.105 0.000 2.079 301 Q HA -0.031 4.297 4.340 -0.019 0.000 0.200 301 Q C 2.419 178.505 176.000 0.143 0.000 0.974 301 Q CA 1.263 57.132 55.803 0.109 0.000 0.840 301 Q CB -0.374 28.427 28.738 0.105 0.000 0.898 301 Q HN 0.666 nan 8.270 nan 0.000 0.430 302 A N 0.859 123.775 122.820 0.161 0.000 1.972 302 A HA -0.155 4.153 4.320 -0.019 0.000 0.219 302 A C 2.015 179.802 177.584 0.338 0.000 1.169 302 A CA 1.074 53.255 52.037 0.240 0.000 0.635 302 A CB -0.629 18.488 19.000 0.196 0.000 0.810 302 A HN 0.299 nan 8.150 nan 0.000 0.446 303 L N -1.147 120.186 121.223 0.184 0.000 2.275 303 L HA -0.132 4.197 4.340 -0.019 0.000 0.215 303 L C 2.771 179.631 176.870 -0.017 0.000 1.119 303 L CA 0.840 55.788 54.840 0.181 0.000 0.790 303 L CB -0.293 41.868 42.059 0.170 0.000 0.919 303 L HN 0.436 nan 8.230 nan 0.000 0.443 304 A N -2.217 120.527 122.820 -0.125 0.000 2.178 304 A HA -0.061 4.247 4.320 -0.019 0.000 0.211 304 A C 1.102 178.655 177.584 -0.052 0.000 1.157 304 A CA -0.049 51.784 52.037 -0.340 0.000 0.780 304 A CB -0.504 18.426 19.000 -0.116 0.000 0.828 304 A HN 0.313 nan 8.150 nan 0.000 0.476 305 H N -0.032 119.074 119.070 0.060 0.000 2.948 305 H HA 0.192 4.736 4.556 -0.019 0.000 0.351 305 H C 1.511 176.873 175.328 0.056 0.000 1.079 305 H CA 0.548 56.638 56.048 0.071 0.000 1.407 305 H CB 0.962 30.785 29.762 0.102 0.000 1.373 305 H HN 0.174 nan 8.280 nan 0.000 0.605 306 A N 4.998 127.706 122.820 -0.186 0.000 2.019 306 A HA -0.249 4.060 4.320 -0.019 0.000 0.219 306 A C 2.064 179.717 177.584 0.116 0.000 1.164 306 A CA 1.302 53.322 52.037 -0.028 0.000 0.644 306 A CB -0.893 18.039 19.000 -0.113 0.000 0.805 306 A HN 0.855 nan 8.150 nan 0.000 0.449 307 Y N -0.326 120.028 120.300 0.090 0.000 2.298 307 Y HA -0.211 4.328 4.550 -0.018 0.000 0.287 307 Y C 0.901 176.624 175.900 -0.295 0.000 1.164 307 Y CA 1.426 59.400 58.100 -0.210 0.000 1.229 307 Y CB -0.319 37.828 38.460 -0.523 0.000 0.977 307 Y HN 0.312 nan 8.280 nan 0.000 0.538 308 F N -1.017 119.046 119.950 0.189 0.000 2.639 308 F HA 0.398 4.913 4.527 -0.019 0.000 0.300 308 F C 1.963 177.816 175.800 0.089 0.000 1.109 308 F CA -0.065 58.012 58.000 0.129 0.000 1.335 308 F CB -1.035 38.129 39.000 0.273 0.000 1.014 308 F HN 0.062 nan 8.300 nan 0.000 0.537 309 A N -0.077 122.833 122.820 0.149 0.000 1.986 309 A HA -0.253 4.056 4.320 -0.019 0.000 0.220 309 A C 2.203 179.786 177.584 -0.003 0.000 1.171 309 A CA 1.722 53.813 52.037 0.091 0.000 0.640 309 A CB -0.496 18.528 19.000 0.041 0.000 0.811 309 A HN 0.458 nan 8.150 nan 0.000 0.451 310 Q N -2.346 117.389 119.800 -0.109 0.000 2.172 310 Q HA -0.140 4.189 4.340 -0.019 0.000 0.200 310 Q C 1.472 177.143 176.000 -0.548 0.000 0.964 310 Q CA 1.556 57.148 55.803 -0.353 0.000 0.855 310 Q CB -0.128 28.290 28.738 -0.533 0.000 0.918 310 Q HN 0.890 nan 8.270 nan 0.000 0.444 311 Y N -1.624 118.566 120.300 -0.183 0.000 2.522 311 Y HA 0.065 4.603 4.550 -0.020 0.000 0.277 311 Y C 0.774 176.379 175.900 -0.491 0.000 1.104 311 Y CA -0.217 57.586 58.100 -0.496 0.000 1.260 311 Y CB -0.057 37.831 38.460 -0.952 0.000 1.151 311 Y HN 0.096 nan 8.280 nan 0.000 0.539 312 H N 1.671 120.662 119.070 -0.131 0.000 3.070 312 H HA 0.153 4.698 4.556 -0.019 0.000 0.313 312 H C -0.956 174.423 175.328 0.086 0.000 0.997 312 H CA 0.245 56.353 56.048 0.100 0.000 1.438 312 H CB 0.152 30.043 29.762 0.215 0.000 1.455 312 H HN 0.030 nan 8.280 nan 0.000 0.575 313 D N 6.873 127.094 120.400 -0.298 0.000 2.386 313 D HA 0.155 4.783 4.640 -0.019 0.000 0.247 313 D C -2.115 173.989 176.300 -0.327 0.000 1.336 313 D CA -2.091 51.745 54.000 -0.273 0.000 0.976 313 D CB 1.570 42.331 40.800 -0.065 0.000 1.257 313 D HN 0.360 nan 8.370 nan 0.000 0.570 314 P HA -0.043 nan 4.420 nan 0.000 0.228 314 P C 0.428 177.712 177.300 -0.027 0.000 1.151 314 P CA 0.590 63.602 63.100 -0.146 0.000 0.770 314 P CB 0.665 32.345 31.700 -0.033 0.000 0.786 315 D N -0.631 119.747 120.400 -0.037 0.000 2.350 315 D HA -0.019 4.609 4.640 -0.019 0.000 0.213 315 D C 0.353 176.660 176.300 0.011 0.000 1.031 315 D CA 0.746 54.745 54.000 -0.002 0.000 0.861 315 D CB -0.073 40.723 40.800 -0.006 0.000 0.926 315 D HN 0.110 nan 8.370 nan 0.000 0.520 316 D N 0.343 120.753 120.400 0.016 0.000 2.891 316 D HA 0.106 4.735 4.640 -0.019 0.000 0.332 316 D C -0.775 175.572 176.300 0.078 0.000 1.369 316 D CA -0.089 53.935 54.000 0.039 0.000 0.827 316 D CB 0.056 40.883 40.800 0.044 0.000 1.141 316 D HN -0.095 nan 8.370 nan 0.000 0.464 317 E N 1.309 121.562 120.200 0.089 0.000 3.626 317 E HA 0.206 4.545 4.350 -0.019 0.000 0.245 317 E C -2.395 174.296 176.600 0.153 0.000 1.236 317 E CA -1.398 55.081 56.400 0.131 0.000 1.072 317 E CB 1.415 31.201 29.700 0.142 0.000 1.309 317 E HN 0.229 nan 8.360 nan 0.000 0.400 318 P HA 0.052 nan 4.420 nan 0.000 0.272 318 P C 0.032 177.517 177.300 0.309 0.000 1.240 318 P CA -0.321 62.903 63.100 0.207 0.000 0.791 318 P CB 1.035 32.841 31.700 0.177 0.000 0.978 319 V N -2.459 117.587 119.914 0.221 0.000 3.093 319 V HA 0.858 4.967 4.120 -0.019 0.000 0.320 319 V C -0.074 176.025 176.094 0.009 0.000 1.093 319 V CA -1.315 61.044 62.300 0.099 0.000 1.016 319 V CB 0.956 32.799 31.823 0.033 0.000 1.096 319 V HN 0.726 nan 8.190 nan 0.000 0.452 320 A N 1.124 123.720 122.820 -0.374 0.000 2.316 320 A HA 0.566 4.875 4.320 -0.019 0.000 0.284 320 A C -0.044 177.500 177.584 -0.066 0.000 1.115 320 A CA -0.475 51.280 52.037 -0.469 0.000 0.812 320 A CB -0.052 18.468 19.000 -0.801 0.000 1.064 320 A HN 0.963 nan 8.150 nan 0.000 0.489 321 D N 1.947 122.375 120.400 0.046 0.000 2.378 321 D HA 0.259 4.887 4.640 -0.019 0.000 0.238 321 D C -2.057 174.386 176.300 0.239 0.000 1.180 321 D CA -0.498 53.574 54.000 0.121 0.000 0.895 321 D CB 0.100 40.956 40.800 0.092 0.000 1.192 321 D HN 0.336 nan 8.370 nan 0.000 0.438 322 P HA -0.009 nan 4.420 nan 0.000 0.268 322 P C -0.952 176.492 177.300 0.240 0.000 1.204 322 P CA -0.026 63.176 63.100 0.170 0.000 0.768 322 P CB 0.094 31.856 31.700 0.104 0.000 0.842 323 Y N 2.506 122.750 120.300 -0.092 0.000 2.328 323 Y HA 0.333 4.872 4.550 -0.019 0.000 0.333 323 Y C -0.501 175.323 175.900 -0.126 0.000 0.958 323 Y CA -1.348 56.545 58.100 -0.346 0.000 1.167 323 Y CB 0.857 38.873 38.460 -0.740 0.000 1.151 323 Y HN 0.232 nan 8.280 nan 0.000 0.470 324 D N 5.087 125.282 120.400 -0.341 0.000 2.325 324 D HA 0.103 4.732 4.640 -0.019 0.000 0.251 324 D C -0.096 175.891 176.300 -0.520 0.000 1.196 324 D CA 0.128 53.951 54.000 -0.296 0.000 0.866 324 D CB 0.753 41.505 40.800 -0.079 0.000 1.101 324 D HN 0.784 nan 8.370 nan 0.000 0.476 325 Q N 1.722 121.243 119.800 -0.465 0.000 2.129 325 Q HA 0.132 4.461 4.340 -0.019 0.000 0.274 325 Q C 0.493 176.290 176.000 -0.339 0.000 0.854 325 Q CA -0.405 55.126 55.803 -0.455 0.000 1.123 325 Q CB 0.183 28.587 28.738 -0.558 0.000 1.226 325 Q HN 0.312 nan 8.270 nan 0.000 0.454 326 S N 0.806 116.428 115.700 -0.129 0.000 2.399 326 S HA -0.233 4.225 4.470 -0.019 0.000 0.231 326 S C 1.701 176.289 174.600 -0.019 0.000 1.022 326 S CA 1.075 59.236 58.200 -0.065 0.000 0.983 326 S CB -1.060 62.139 63.200 -0.001 0.000 0.803 326 S HN 0.652 nan 8.310 nan 0.000 0.480 327 F N 2.732 122.746 119.950 0.107 0.000 2.176 327 F HA -0.128 4.388 4.527 -0.019 0.000 0.301 327 F C 2.023 177.988 175.800 0.275 0.000 1.071 327 F CA 1.586 59.738 58.000 0.253 0.000 1.289 327 F CB -0.764 38.510 39.000 0.456 0.000 1.028 327 F HN 0.071 nan 8.300 nan 0.000 0.494 328 E N 0.723 120.493 120.200 -0.718 0.000 2.209 328 E HA -0.141 4.197 4.350 -0.019 0.000 0.196 328 E C 2.236 178.761 176.600 -0.126 0.000 0.993 328 E CA 1.345 57.440 56.400 -0.509 0.000 0.819 328 E CB -0.361 28.990 29.700 -0.581 0.000 0.745 328 E HN 0.564 nan 8.360 nan 0.000 0.477 329 S N 0.116 115.780 115.700 -0.060 0.000 2.501 329 S HA 0.073 4.531 4.470 -0.019 0.000 0.220 329 S C 0.819 175.460 174.600 0.067 0.000 0.997 329 S CA -0.054 58.146 58.200 0.001 0.000 0.919 329 S CB 0.323 63.513 63.200 -0.017 0.000 0.778 329 S HN 0.085 nan 8.310 nan 0.000 0.523 330 R N 2.390 122.975 120.500 0.142 0.000 2.340 330 R HA 0.209 4.538 4.340 -0.019 0.000 0.300 330 R C -1.068 175.382 176.300 0.250 0.000 1.069 330 R CA 0.065 56.260 56.100 0.159 0.000 0.984 330 R CB 0.385 30.764 30.300 0.132 0.000 1.003 330 R HN 0.077 nan 8.270 nan 0.000 0.459 331 D N 4.979 125.458 120.400 0.132 0.000 2.485 331 D HA 0.186 4.814 4.640 -0.019 0.000 0.229 331 D C -0.166 176.155 176.300 0.034 0.000 1.101 331 D CA -0.063 54.028 54.000 0.152 0.000 0.906 331 D CB 0.756 41.614 40.800 0.097 0.000 1.019 331 D HN 0.242 nan 8.370 nan 0.000 0.516 332 L N 0.620 121.820 121.223 -0.038 0.000 2.335 332 L HA 0.484 4.813 4.340 -0.019 0.000 0.268 332 L C 0.116 176.868 176.870 -0.196 0.000 1.016 332 L CA -1.210 53.414 54.840 -0.360 0.000 0.805 332 L CB 0.754 42.184 42.059 -1.047 0.000 1.311 332 L HN -0.037 nan 8.230 nan 0.000 0.456 333 L N 0.463 121.551 121.223 -0.226 0.000 2.418 333 L HA 0.238 4.567 4.340 -0.019 0.000 0.265 333 L C 1.140 178.002 176.870 -0.015 0.000 1.143 333 L CA 0.468 55.265 54.840 -0.073 0.000 0.809 333 L CB 0.873 42.882 42.059 -0.085 0.000 1.124 333 L HN 0.460 nan 8.230 nan 0.000 0.456 334 I N 0.763 121.404 120.570 0.118 0.000 2.185 334 I HA -0.333 3.825 4.170 -0.019 0.000 0.246 334 I C 1.255 177.427 176.117 0.090 0.000 1.088 334 I CA 1.375 62.794 61.300 0.199 0.000 1.347 334 I CB -0.100 37.990 38.000 0.150 0.000 1.041 334 I HN 0.709 nan 8.210 nan 0.000 0.415 335 D N 0.299 120.688 120.400 -0.017 0.000 2.264 335 D HA -0.129 4.500 4.640 -0.019 0.000 0.208 335 D C 2.041 178.277 176.300 -0.108 0.000 0.966 335 D CA 0.891 54.842 54.000 -0.081 0.000 0.864 335 D CB -0.084 40.668 40.800 -0.080 0.000 0.933 335 D HN 0.483 nan 8.370 nan 0.000 0.499 336 E N -0.638 119.466 120.200 -0.159 0.000 2.086 336 E HA -0.071 4.267 4.350 -0.019 0.000 0.190 336 E C 1.956 178.397 176.600 -0.264 0.000 0.975 336 E CA 0.328 56.569 56.400 -0.266 0.000 0.813 336 E CB -0.096 29.360 29.700 -0.406 0.000 0.768 336 E HN 0.375 nan 8.360 nan 0.000 0.457 337 W N 1.918 123.165 121.300 -0.089 0.000 2.358 337 W HA -0.147 4.502 4.660 -0.019 0.000 0.303 337 W C 2.474 178.980 176.519 -0.021 0.000 1.208 337 W CA 0.578 57.875 57.345 -0.080 0.000 1.274 337 W CB 0.059 29.550 29.460 0.050 0.000 1.138 337 W HN -0.002 nan 8.180 nan 0.000 0.515 338 K N 0.191 120.633 120.400 0.069 0.000 2.026 338 K HA -0.209 4.099 4.320 -0.019 0.000 0.208 338 K C 2.330 178.949 176.600 0.031 0.000 1.048 338 K CA 1.721 57.813 56.287 -0.326 0.000 0.929 338 K CB -0.548 31.557 32.500 -0.658 0.000 0.713 338 K HN -0.013 nan 8.250 nan 0.000 0.439 339 S N 0.790 116.494 115.700 0.006 0.000 2.368 339 S HA -0.078 4.380 4.470 -0.019 0.000 0.225 339 S C 2.001 176.670 174.600 0.114 0.000 1.030 339 S CA 0.955 59.193 58.200 0.062 0.000 0.999 339 S CB -0.217 62.975 63.200 -0.014 0.000 0.844 339 S HN 0.317 nan 8.310 nan 0.000 0.459 340 L N 0.689 121.936 121.223 0.040 0.000 2.046 340 L HA -0.113 4.215 4.340 -0.019 0.000 0.208 340 L C 2.730 179.771 176.870 0.286 0.000 1.077 340 L CA 1.655 56.510 54.840 0.026 0.000 0.747 340 L CB -1.104 40.744 42.059 -0.351 0.000 0.896 340 L HN 0.366 nan 8.230 nan 0.000 0.432 341 T N -1.480 113.325 114.554 0.418 0.000 2.737 341 T HA -0.240 4.099 4.350 -0.019 0.000 0.265 341 T C 1.713 176.636 174.700 0.373 0.000 1.038 341 T CA 1.192 63.625 62.100 0.554 0.000 1.144 341 T CB -0.406 68.908 68.868 0.744 0.000 0.866 341 T HN 0.245 nan 8.240 nan 0.000 0.434 342 Y N 2.640 123.017 120.300 0.129 0.000 2.151 342 Y HA -0.220 4.319 4.550 -0.019 0.000 0.284 342 Y C 2.004 177.822 175.900 -0.137 0.000 1.166 342 Y CA 1.376 59.291 58.100 -0.308 0.000 1.163 342 Y CB -0.551 37.649 38.460 -0.433 0.000 0.974 342 Y HN 0.196 nan 8.280 nan 0.000 0.511 343 D N -0.208 120.163 120.400 -0.047 0.000 2.144 343 D HA -0.155 4.473 4.640 -0.019 0.000 0.199 343 D C 1.909 178.190 176.300 -0.032 0.000 0.984 343 D CA 1.383 55.341 54.000 -0.069 0.000 0.834 343 D CB -0.147 40.677 40.800 0.040 0.000 0.955 343 D HN 0.488 nan 8.370 nan 0.000 0.465 344 E N 0.424 120.660 120.200 0.059 0.000 2.208 344 E HA -0.045 4.294 4.350 -0.019 0.000 0.193 344 E C 2.388 179.019 176.600 0.053 0.000 0.988 344 E CA 0.121 56.569 56.400 0.080 0.000 0.828 344 E CB 0.105 29.864 29.700 0.098 0.000 0.763 344 E HN 0.185 nan 8.360 nan 0.000 0.478 345 V N 1.828 121.726 119.914 -0.027 0.000 2.283 345 V HA -0.207 3.902 4.120 -0.019 0.000 0.243 345 V C 2.378 178.442 176.094 -0.050 0.000 1.039 345 V CA 1.077 63.348 62.300 -0.049 0.000 1.016 345 V CB -0.351 31.413 31.823 -0.097 0.000 0.650 345 V HN 0.179 nan 8.190 nan 0.000 0.449 346 I N 1.541 121.973 120.570 -0.230 0.000 2.127 346 I HA -0.223 3.936 4.170 -0.019 0.000 0.241 346 I C 2.685 178.778 176.117 -0.040 0.000 1.075 346 I CA 2.407 63.589 61.300 -0.197 0.000 1.334 346 I CB -1.582 36.198 38.000 -0.367 0.000 1.040 346 I HN 0.556 nan 8.210 nan 0.000 0.405 347 S N 0.416 116.108 115.700 -0.013 0.000 2.515 347 S HA -0.128 4.330 4.470 -0.019 0.000 0.231 347 S C 0.879 175.524 174.600 0.075 0.000 0.987 347 S CA -0.239 57.978 58.200 0.028 0.000 0.936 347 S CB -1.051 62.166 63.200 0.028 0.000 0.766 347 S HN 0.257 nan 8.310 nan 0.000 0.528 348 F N 3.020 122.963 119.950 -0.011 0.000 2.578 348 F HA 0.409 4.925 4.527 -0.019 0.000 0.376 348 F C -0.472 175.338 175.800 0.017 0.000 1.085 348 F CA -0.307 57.699 58.000 0.011 0.000 1.260 348 F CB 0.641 39.655 39.000 0.023 0.000 1.095 348 F HN -0.054 nan 8.300 nan 0.000 0.573 349 V N 7.542 126.912 119.914 -0.908 0.000 2.483 349 V HA 0.340 4.449 4.120 -0.019 0.000 0.297 349 V C -2.113 173.337 176.094 -1.074 0.000 1.027 349 V CA -1.866 60.004 62.300 -0.718 0.000 0.855 349 V CB 1.380 33.009 31.823 -0.323 0.000 0.995 349 V HN 0.671 nan 8.190 nan 0.000 0.424 350 P HA 0.173 nan 4.420 nan 0.000 0.268 350 P C -1.637 175.550 177.300 -0.189 0.000 1.208 350 P CA -0.952 61.939 63.100 -0.348 0.000 0.777 350 P CB 0.114 31.800 31.700 -0.024 0.000 0.875 351 P HA -0.099 nan 4.420 nan 0.000 0.217 351 P C -1.586 175.693 177.300 -0.036 0.000 1.158 351 P CA 2.170 65.249 63.100 -0.034 0.000 0.887 351 P CB -1.854 29.857 31.700 0.018 0.000 0.792 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.018 0.000 0.726