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 1oem_1_X DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.652 176.600 0.086 0.000 1.382 2 E CA 0.000 56.432 56.400 0.054 0.000 0.976 2 E CB 0.000 29.728 29.700 0.047 0.000 0.812 3 M N 0.113 119.769 119.600 0.093 0.000 2.426 3 M HA -0.084 4.397 4.480 0.002 0.000 0.261 3 M C 1.323 177.779 176.300 0.260 0.000 1.068 3 M CA 1.780 57.180 55.300 0.167 0.000 1.066 3 M CB -0.254 32.410 32.600 0.106 0.000 1.399 3 M HN 0.542 nan 8.290 nan 0.000 0.449 4 E N 1.368 121.674 120.200 0.177 0.000 2.110 4 E HA -0.194 4.157 4.350 0.002 0.000 0.193 4 E C 1.660 178.403 176.600 0.238 0.000 0.988 4 E CA 1.230 57.747 56.400 0.196 0.000 0.804 4 E CB 0.193 29.950 29.700 0.094 0.000 0.745 4 E HN 0.453 nan 8.360 nan 0.000 0.458 5 K N 0.796 121.293 120.400 0.162 0.000 2.026 5 K HA -0.190 4.131 4.320 0.002 0.000 0.208 5 K C 2.006 178.683 176.600 0.127 0.000 1.048 5 K CA 1.390 57.752 56.287 0.125 0.000 0.929 5 K CB -0.597 31.952 32.500 0.082 0.000 0.713 5 K HN 0.311 nan 8.250 nan 0.000 0.439 6 E N -0.104 120.189 120.200 0.156 0.000 2.085 6 E HA -0.198 4.153 4.350 0.002 0.000 0.194 6 E C 1.962 178.620 176.600 0.097 0.000 0.994 6 E CA 0.902 57.379 56.400 0.129 0.000 0.801 6 E CB -0.175 29.649 29.700 0.207 0.000 0.743 6 E HN 0.220 nan 8.360 nan 0.000 0.453 7 F N 1.781 121.793 119.950 0.104 0.000 2.095 7 F HA -0.205 4.323 4.527 0.001 0.000 0.298 7 F C 2.058 177.891 175.800 0.055 0.000 1.104 7 F CA 2.084 60.145 58.000 0.101 0.000 1.232 7 F CB -0.062 39.095 39.000 0.262 0.000 0.987 7 F HN 0.028 nan 8.300 nan 0.000 0.475 8 E N -0.544 119.764 120.200 0.179 0.000 2.106 8 E HA -0.259 4.092 4.350 0.002 0.000 0.192 8 E C 2.220 178.778 176.600 -0.070 0.000 0.984 8 E CA 1.068 57.506 56.400 0.063 0.000 0.806 8 E CB -0.313 29.474 29.700 0.145 0.000 0.750 8 E HN 0.556 nan 8.360 nan 0.000 0.458 9 Q N 0.655 120.410 119.800 -0.076 0.000 2.119 9 Q HA -0.173 4.168 4.340 0.002 0.000 0.201 9 Q C 2.129 177.981 176.000 -0.248 0.000 0.972 9 Q CA 1.113 56.843 55.803 -0.123 0.000 0.847 9 Q CB 0.032 28.720 28.738 -0.083 0.000 0.903 9 Q HN 0.325 nan 8.270 nan 0.000 0.433 10 I N 0.790 121.104 120.570 -0.426 0.000 2.252 10 I HA -0.235 3.936 4.170 0.002 0.000 0.245 10 I C 1.854 177.569 176.117 -0.669 0.000 1.102 10 I CA 1.001 61.856 61.300 -0.741 0.000 1.385 10 I CB -0.264 36.876 38.000 -1.433 0.000 1.064 10 I HN 0.127 nan 8.210 nan 0.000 0.414 11 D N 1.072 121.194 120.400 -0.463 0.000 2.097 11 D HA -0.194 4.447 4.640 0.002 0.000 0.195 11 D C 2.158 178.388 176.300 -0.116 0.000 0.989 11 D CA 1.207 55.106 54.000 -0.168 0.000 0.827 11 D CB -0.066 40.639 40.800 -0.158 0.000 0.966 11 D HN 0.142 nan 8.370 nan 0.000 0.456 12 K N -0.004 120.321 120.400 -0.125 0.000 2.009 12 K HA -0.078 4.243 4.320 0.002 0.000 0.210 12 K C 1.703 178.251 176.600 -0.086 0.000 1.049 12 K CA 1.436 57.675 56.287 -0.080 0.000 0.929 12 K CB 0.029 32.488 32.500 -0.068 0.000 0.714 12 K HN 0.022 nan 8.250 nan 0.000 0.440 13 S N -0.421 115.201 115.700 -0.129 0.000 2.603 13 S HA 0.101 4.572 4.470 0.002 0.000 0.220 13 S C 0.744 175.278 174.600 -0.109 0.000 0.967 13 S CA 0.452 58.584 58.200 -0.114 0.000 0.920 13 S CB 0.590 63.712 63.200 -0.130 0.000 0.773 13 S HN 0.576 nan 8.310 nan 0.000 0.529 14 G N 2.588 111.318 108.800 -0.116 0.000 2.371 14 G HA2 -0.282 3.679 3.960 0.002 0.000 0.299 14 G HA3 -0.282 3.679 3.960 0.002 0.000 0.299 14 G C 0.410 175.258 174.900 -0.087 0.000 1.014 14 G CA 0.520 45.585 45.100 -0.059 0.000 1.097 14 G HN 0.779 nan 8.290 nan 0.000 0.512 15 S N -2.340 113.220 115.700 -0.232 0.000 2.575 15 S HA 0.207 4.678 4.470 0.002 0.000 0.237 15 S C 1.420 175.893 174.600 -0.211 0.000 0.975 15 S CA 0.294 58.372 58.200 -0.204 0.000 0.960 15 S CB -0.172 62.895 63.200 -0.222 0.000 0.822 15 S HN 0.558 nan 8.310 nan 0.000 0.472 16 W N 2.198 123.458 121.300 -0.067 0.000 2.318 16 W HA -0.134 4.527 4.660 0.002 0.000 0.313 16 W C 2.777 179.323 176.519 0.046 0.000 1.221 16 W CA 1.236 58.553 57.345 -0.046 0.000 1.266 16 W CB -0.496 28.914 29.460 -0.083 0.000 1.150 16 W HN 0.485 nan 8.180 nan 0.000 0.496 17 A N 0.456 123.434 122.820 0.264 0.000 1.883 17 A HA -0.173 4.148 4.320 0.002 0.000 0.217 17 A C 2.030 179.727 177.584 0.187 0.000 1.186 17 A CA 2.714 54.886 52.037 0.226 0.000 0.624 17 A CB -1.412 17.676 19.000 0.146 0.000 0.822 17 A HN 0.249 nan 8.150 nan 0.000 0.444 18 A N -0.125 122.753 122.820 0.095 0.000 1.877 18 A HA -0.071 4.250 4.320 0.002 0.000 0.216 18 A C 2.044 179.661 177.584 0.055 0.000 1.186 18 A CA 1.671 53.735 52.037 0.045 0.000 0.620 18 A CB -0.516 18.479 19.000 -0.009 0.000 0.822 18 A HN 0.417 nan 8.150 nan 0.000 0.443 19 I N -1.558 119.047 120.570 0.058 0.000 2.226 19 I HA -0.211 3.960 4.170 0.002 0.000 0.245 19 I C 2.422 178.644 176.117 0.175 0.000 1.100 19 I CA 1.565 62.910 61.300 0.076 0.000 1.374 19 I CB -1.445 36.561 38.000 0.009 0.000 1.057 19 I HN 0.561 nan 8.210 nan 0.000 0.413 20 Y N 1.857 122.245 120.300 0.147 0.000 2.200 20 Y HA -0.270 4.281 4.550 0.001 0.000 0.290 20 Y C 2.846 178.820 175.900 0.123 0.000 1.137 20 Y CA 2.123 60.322 58.100 0.166 0.000 1.163 20 Y CB -0.529 38.041 38.460 0.182 0.000 0.988 20 Y HN 0.236 nan 8.280 nan 0.000 0.518 21 Q N -0.210 119.575 119.800 -0.025 0.000 2.124 21 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 21 Q C 1.977 177.931 176.000 -0.077 0.000 0.977 21 Q CA 1.943 57.688 55.803 -0.097 0.000 0.850 21 Q CB -0.367 28.375 28.738 0.007 0.000 0.901 21 Q HN 0.513 nan 8.270 nan 0.000 0.429 22 D N 0.097 120.484 120.400 -0.022 0.000 2.097 22 D HA -0.157 4.484 4.640 0.002 0.000 0.195 22 D C 1.948 178.264 176.300 0.027 0.000 0.989 22 D CA 1.021 55.031 54.000 0.017 0.000 0.827 22 D CB 0.045 40.860 40.800 0.025 0.000 0.966 22 D HN 0.277 nan 8.370 nan 0.000 0.456 23 I N 1.045 121.611 120.570 -0.006 0.000 2.163 23 I HA -0.222 3.949 4.170 0.002 0.000 0.243 23 I C 2.629 178.705 176.117 -0.068 0.000 1.085 23 I CA 0.934 62.230 61.300 -0.006 0.000 1.347 23 I CB -0.997 37.027 38.000 0.040 0.000 1.044 23 I HN 0.065 nan 8.210 nan 0.000 0.408 24 R N -0.340 120.034 120.500 -0.210 0.000 2.096 24 R HA -0.259 4.082 4.340 0.002 0.000 0.240 24 R C 2.408 178.674 176.300 -0.057 0.000 1.139 24 R CA 2.018 58.000 56.100 -0.196 0.000 0.952 24 R CB -0.544 29.563 30.300 -0.321 0.000 0.854 24 R HN 0.448 nan 8.270 nan 0.000 0.436 25 H N 0.488 119.496 119.070 -0.102 0.000 2.389 25 H HA -0.038 4.519 4.556 0.002 0.000 0.299 25 H C 1.630 176.925 175.328 -0.055 0.000 1.081 25 H CA 1.470 57.479 56.048 -0.065 0.000 1.345 25 H CB 0.226 29.956 29.762 -0.053 0.000 1.393 25 H HN 0.084 nan 8.280 nan 0.000 0.520 26 E N 0.528 120.695 120.200 -0.056 0.000 2.358 26 E HA 0.116 4.467 4.350 0.002 0.000 0.195 26 E C 0.738 177.274 176.600 -0.107 0.000 1.010 26 E CA 0.589 56.933 56.400 -0.095 0.000 0.856 26 E CB -0.261 29.440 29.700 0.003 0.000 0.795 26 E HN 0.509 nan 8.360 nan 0.000 0.504 27 A N 1.447 124.220 122.820 -0.077 0.000 2.483 27 A HA 0.120 4.441 4.320 0.002 0.000 0.238 27 A C 0.549 178.073 177.584 -0.100 0.000 1.070 27 A CA -0.095 51.918 52.037 -0.039 0.000 0.770 27 A CB 0.242 19.251 19.000 0.016 0.000 1.008 27 A HN 0.038 nan 8.150 nan 0.000 0.497 28 S N 0.746 116.390 115.700 -0.093 0.000 2.563 28 S HA 0.207 4.678 4.470 0.002 0.000 0.284 28 S C -0.085 174.309 174.600 -0.345 0.000 1.331 28 S CA 0.260 58.271 58.200 -0.315 0.000 1.047 28 S CB 0.328 63.392 63.200 -0.226 0.000 0.859 28 S HN 0.738 nan 8.310 nan 0.000 0.514 29 D N 1.003 120.996 120.400 -0.678 0.000 2.549 29 D HA 0.536 5.177 4.640 0.002 0.000 0.251 29 D C -1.285 174.488 176.300 -0.877 0.000 1.153 29 D CA -0.381 53.325 54.000 -0.491 0.000 0.861 29 D CB 0.334 40.958 40.800 -0.293 0.000 1.207 29 D HN 0.302 nan 8.370 nan 0.000 0.543 30 F N 2.561 122.190 119.950 -0.534 0.000 2.603 30 F HA 0.537 5.065 4.527 0.001 0.000 0.317 30 F C -1.737 173.979 175.800 -0.140 0.000 1.066 30 F CA -2.016 55.683 58.000 -0.503 0.000 0.941 30 F CB 1.983 40.434 39.000 -0.916 0.000 1.291 30 F HN 0.117 nan 8.300 nan 0.000 0.472 31 P HA 0.118 nan 4.420 nan 0.000 0.271 31 P C -0.843 176.626 177.300 0.281 0.000 1.218 31 P CA -0.288 62.927 63.100 0.190 0.000 0.780 31 P CB 0.570 32.348 31.700 0.131 0.000 0.901 32 C N 3.192 122.632 119.300 0.234 0.000 2.987 32 C HA 0.282 4.743 4.460 0.002 0.000 0.262 32 C C 1.905 176.960 174.990 0.110 0.000 1.531 32 C CA -0.544 58.597 59.018 0.205 0.000 1.571 32 C CB -1.031 26.829 27.740 0.199 0.000 2.381 32 C HN 0.609 nan 8.230 nan 0.000 0.519 33 R N 0.540 121.095 120.500 0.091 0.000 2.081 33 R HA -0.073 4.268 4.340 0.002 0.000 0.235 33 R C 1.891 178.190 176.300 -0.000 0.000 1.131 33 R CA 1.233 57.358 56.100 0.043 0.000 0.960 33 R CB -0.306 30.020 30.300 0.043 0.000 0.856 33 R HN 0.500 nan 8.270 nan 0.000 0.436 34 V N 1.391 121.311 119.914 0.010 0.000 2.295 34 V HA -0.228 3.893 4.120 0.002 0.000 0.246 34 V C 2.593 178.535 176.094 -0.252 0.000 1.049 34 V CA 1.906 64.175 62.300 -0.052 0.000 1.024 34 V CB -0.857 30.997 31.823 0.052 0.000 0.648 34 V HN 0.352 nan 8.190 nan 0.000 0.447 35 A N -0.533 122.168 122.820 -0.198 0.000 1.978 35 A HA -0.203 4.117 4.320 0.002 0.000 0.220 35 A C 2.135 179.562 177.584 -0.262 0.000 1.170 35 A CA 1.610 53.437 52.037 -0.351 0.000 0.636 35 A CB -0.330 18.689 19.000 0.031 0.000 0.810 35 A HN 0.411 nan 8.150 nan 0.000 0.448 36 K N -0.700 119.624 120.400 -0.127 0.000 2.426 36 K HA 0.191 4.512 4.320 0.002 0.000 0.193 36 K C -0.052 176.500 176.600 -0.079 0.000 1.028 36 K CA -0.212 56.033 56.287 -0.070 0.000 1.047 36 K CB -0.344 32.148 32.500 -0.014 0.000 0.821 36 K HN 0.298 nan 8.250 nan 0.000 0.513 37 L N 1.955 123.105 121.223 -0.121 0.000 2.490 37 L HA 0.043 4.384 4.340 0.002 0.000 0.274 37 L C -1.313 175.507 176.870 -0.084 0.000 1.201 37 L CA -1.456 53.329 54.840 -0.093 0.000 0.869 37 L CB 0.232 42.226 42.059 -0.108 0.000 1.123 37 L HN -0.088 nan 8.230 nan 0.000 0.484 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.123 178.403 177.300 -0.033 0.000 1.154 38 P CA 1.708 64.789 63.100 -0.032 0.000 0.865 38 P CB 0.105 31.794 31.700 -0.018 0.000 0.789 39 K N -1.582 118.796 120.400 -0.037 0.000 2.442 39 K HA -0.049 4.272 4.320 0.002 0.000 0.198 39 K C 1.065 177.648 176.600 -0.028 0.000 1.042 39 K CA 1.268 57.541 56.287 -0.023 0.000 0.958 39 K CB -0.521 31.971 32.500 -0.014 0.000 0.766 39 K HN 0.071 nan 8.250 nan 0.000 0.474 40 N N 1.053 119.702 118.700 -0.085 0.000 2.205 40 N HA 0.030 4.771 4.740 0.002 0.000 0.201 40 N C 0.794 176.272 175.510 -0.052 0.000 1.128 40 N CA 0.178 53.157 53.050 -0.118 0.000 0.867 40 N CB 0.602 38.814 38.487 -0.459 0.000 0.996 40 N HN 0.292 nan 8.380 nan 0.000 0.503 41 K N 1.650 122.034 120.400 -0.028 0.000 2.113 41 K HA -0.141 4.180 4.320 0.002 0.000 0.208 41 K C 1.191 177.817 176.600 0.043 0.000 1.047 41 K CA 1.593 57.883 56.287 0.005 0.000 0.928 41 K CB 0.133 32.635 32.500 0.004 0.000 0.716 41 K HN 0.192 nan 8.250 nan 0.000 0.446 42 N N -0.045 118.687 118.700 0.052 0.000 2.461 42 N HA -0.079 4.662 4.740 0.002 0.000 0.188 42 N C 0.730 176.305 175.510 0.108 0.000 1.134 42 N CA 0.571 53.662 53.050 0.068 0.000 0.878 42 N CB 0.090 38.611 38.487 0.056 0.000 0.972 42 N HN 0.161 nan 8.380 nan 0.000 0.456 43 R N -0.815 119.774 120.500 0.148 0.000 2.312 43 R HA 0.228 4.569 4.340 0.002 0.000 0.205 43 R C -0.455 175.978 176.300 0.223 0.000 0.904 43 R CA -0.149 56.085 56.100 0.223 0.000 1.052 43 R CB 0.104 30.616 30.300 0.353 0.000 1.014 43 R HN 0.158 nan 8.270 nan 0.000 0.503 44 N N 1.579 120.386 118.700 0.177 0.000 2.400 44 N HA 0.120 4.861 4.740 0.002 0.000 0.288 44 N C -0.821 174.761 175.510 0.120 0.000 1.024 44 N CA -0.424 52.721 53.050 0.157 0.000 0.894 44 N CB 1.788 40.361 38.487 0.144 0.000 1.173 44 N HN 0.039 nan 8.380 nan 0.000 0.487 45 R N 2.142 122.698 120.500 0.093 0.000 2.389 45 R HA 0.083 4.424 4.340 0.002 0.000 0.295 45 R C -0.604 175.772 176.300 0.127 0.000 1.075 45 R CA -0.374 55.780 56.100 0.090 0.000 1.005 45 R CB 0.289 30.612 30.300 0.038 0.000 0.987 45 R HN 0.428 nan 8.270 nan 0.000 0.452 46 Y N 4.812 125.121 120.300 0.014 0.000 2.511 46 Y HA -0.004 4.548 4.550 0.002 0.000 0.332 46 Y C 0.285 176.192 175.900 0.011 0.000 1.177 46 Y CA 0.592 58.701 58.100 0.014 0.000 1.422 46 Y CB 0.514 38.982 38.460 0.013 0.000 1.271 46 Y HN 0.821 nan 8.280 nan 0.000 0.550 47 R N 1.314 121.506 120.500 -0.513 0.000 3.840 47 R HA -0.231 4.110 4.340 0.002 0.000 0.464 47 R C -0.768 175.424 176.300 -0.179 0.000 0.986 47 R CA 1.019 56.859 56.100 -0.434 0.000 1.305 47 R CB -2.190 27.866 30.300 -0.408 0.000 1.950 47 R HN 0.715 nan 8.270 nan 0.000 0.526 48 D N 0.035 120.376 120.400 -0.099 0.000 2.348 48 D HA 0.336 4.977 4.640 0.002 0.000 0.249 48 D C 0.219 176.493 176.300 -0.044 0.000 1.110 48 D CA -0.428 53.540 54.000 -0.054 0.000 0.967 48 D CB 1.552 42.339 40.800 -0.021 0.000 1.139 48 D HN -0.203 nan 8.370 nan 0.000 0.466 49 V N 1.027 120.916 119.914 -0.042 0.000 3.096 49 V HA 0.067 4.188 4.120 0.002 0.000 0.306 49 V C 0.390 176.467 176.094 -0.029 0.000 1.088 49 V CA 0.197 62.470 62.300 -0.045 0.000 1.129 49 V CB 1.512 33.294 31.823 -0.068 0.000 1.014 49 V HN 0.508 nan 8.190 nan 0.000 0.486 50 S N 4.891 120.575 115.700 -0.027 0.000 2.578 50 S HA 0.504 4.975 4.470 0.002 0.000 0.283 50 S C -2.526 172.031 174.600 -0.071 0.000 1.195 50 S CA -0.909 57.299 58.200 0.014 0.000 1.050 50 S CB 1.578 64.812 63.200 0.056 0.000 1.012 50 S HN 0.704 nan 8.310 nan 0.000 0.511 51 P HA 0.255 nan 4.420 nan 0.000 0.279 51 P C -0.802 176.495 177.300 -0.004 0.000 1.239 51 P CA -0.421 62.620 63.100 -0.097 0.000 0.789 51 P CB 0.204 31.902 31.700 -0.004 0.000 0.933 52 F N 1.253 121.230 119.950 0.044 0.000 2.563 52 F HA -0.035 4.492 4.527 0.001 0.000 0.363 52 F C 1.909 177.703 175.800 -0.009 0.000 1.123 52 F CA -0.320 57.705 58.000 0.041 0.000 1.307 52 F CB 0.121 39.120 39.000 -0.001 0.000 1.115 52 F HN 0.317 nan 8.300 nan 0.000 0.592 53 D N 0.974 121.529 120.400 0.259 0.000 2.133 53 D HA -0.257 4.384 4.640 0.002 0.000 0.195 53 D C 1.906 178.271 176.300 0.108 0.000 0.997 53 D CA 2.319 56.415 54.000 0.161 0.000 0.840 53 D CB -0.516 40.372 40.800 0.146 0.000 0.947 53 D HN 0.764 nan 8.370 nan 0.000 0.452 54 H N -0.086 119.020 119.070 0.059 0.000 2.457 54 H HA 0.046 4.603 4.556 0.002 0.000 0.294 54 H C 1.551 176.904 175.328 0.042 0.000 1.064 54 H CA 1.806 57.840 56.048 -0.023 0.000 1.330 54 H CB -0.187 29.448 29.762 -0.212 0.000 1.395 54 H HN 0.076 nan 8.280 nan 0.000 0.541 55 S N 0.603 116.042 115.700 -0.435 0.000 2.559 55 S HA 0.111 4.582 4.470 0.002 0.000 0.226 55 S C 0.834 175.407 174.600 -0.045 0.000 1.000 55 S CA -0.739 57.354 58.200 -0.179 0.000 0.948 55 S CB -0.105 62.992 63.200 -0.173 0.000 0.870 55 S HN 0.616 nan 8.310 nan 0.000 0.497 56 R N 1.504 121.990 120.500 -0.023 0.000 2.679 56 R HA 0.234 4.575 4.340 0.002 0.000 0.268 56 R C -0.308 175.982 176.300 -0.017 0.000 1.044 56 R CA -0.410 55.684 56.100 -0.010 0.000 1.105 56 R CB 0.120 30.442 30.300 0.038 0.000 0.989 56 R HN 0.132 nan 8.270 nan 0.000 0.447 57 I N 2.958 123.493 120.570 -0.058 0.000 2.471 57 I HA 0.096 4.267 4.170 0.002 0.000 0.286 57 I C 0.480 176.562 176.117 -0.059 0.000 1.079 57 I CA -0.111 61.153 61.300 -0.059 0.000 1.398 57 I CB 0.901 38.837 38.000 -0.106 0.000 1.403 57 I HN 0.624 nan 8.210 nan 0.000 0.530 58 K N 6.809 127.211 120.400 0.003 0.000 2.183 58 K HA 0.505 4.826 4.320 0.002 0.000 0.274 58 K C -0.529 176.109 176.600 0.063 0.000 1.009 58 K CA -0.693 55.615 56.287 0.036 0.000 0.888 58 K CB 1.595 34.140 32.500 0.076 0.000 1.078 58 K HN 0.415 nan 8.250 nan 0.000 0.459 59 L N 3.291 124.521 121.223 0.011 0.000 2.426 59 L HA 0.115 4.456 4.340 0.002 0.000 0.271 59 L C 0.525 177.491 176.870 0.160 0.000 1.169 59 L CA -0.257 54.585 54.840 0.004 0.000 0.836 59 L CB 0.175 42.198 42.059 -0.060 0.000 1.112 59 L HN 0.568 nan 8.230 nan 0.000 0.465 60 H N 3.190 122.269 119.070 0.016 0.000 3.045 60 H HA 0.179 4.735 4.556 0.001 0.000 0.254 60 H C -0.301 175.043 175.328 0.028 0.000 1.747 60 H CA -0.342 55.723 56.048 0.028 0.000 1.444 60 H CB 0.206 29.998 29.762 0.049 0.000 1.778 60 H HN 0.372 nan 8.280 nan 0.000 0.544 61 Q N 1.841 121.718 119.800 0.127 0.000 2.340 61 Q HA 0.061 4.402 4.340 0.002 0.000 0.276 61 Q C 0.269 176.302 176.000 0.055 0.000 1.048 61 Q CA -0.555 55.294 55.803 0.077 0.000 0.832 61 Q CB 1.904 30.674 28.738 0.054 0.000 1.373 61 Q HN 0.645 nan 8.270 nan 0.000 0.409 62 E N 1.632 121.858 120.200 0.044 0.000 2.158 62 E HA -0.086 4.265 4.350 0.002 0.000 0.191 62 E C 0.035 176.653 176.600 0.030 0.000 0.982 62 E CA 1.070 57.489 56.400 0.033 0.000 0.823 62 E CB 0.489 30.206 29.700 0.028 0.000 0.766 62 E HN 0.525 nan 8.360 nan 0.000 0.468 63 D N 0.582 121.000 120.400 0.031 0.000 2.149 63 D HA -0.017 4.624 4.640 0.002 0.000 0.206 63 D C 0.392 176.708 176.300 0.026 0.000 0.967 63 D CA 0.840 54.857 54.000 0.028 0.000 0.848 63 D CB 0.279 41.098 40.800 0.032 0.000 0.998 63 D HN -0.088 nan 8.370 nan 0.000 0.474 64 N N 0.035 118.748 118.700 0.021 0.000 2.558 64 N HA 0.050 4.791 4.740 0.002 0.000 0.285 64 N C -1.279 174.231 175.510 0.000 0.000 1.112 64 N CA -0.315 52.745 53.050 0.017 0.000 0.857 64 N CB 1.296 39.790 38.487 0.012 0.000 1.376 64 N HN -0.125 nan 8.380 nan 0.000 0.526 65 D N 1.676 122.096 120.400 0.034 0.000 2.328 65 D HA -0.042 4.599 4.640 0.002 0.000 0.226 65 D C -0.018 176.296 176.300 0.022 0.000 1.066 65 D CA -0.005 54.011 54.000 0.027 0.000 0.861 65 D CB -0.469 40.364 40.800 0.055 0.000 0.912 65 D HN 0.404 nan 8.370 nan 0.000 0.521 66 Y N 0.953 121.199 120.300 -0.090 0.000 2.316 66 Y HA 0.449 5.000 4.550 0.001 0.000 0.331 66 Y C -0.561 175.268 175.900 -0.119 0.000 1.083 66 Y CA -0.913 57.139 58.100 -0.080 0.000 1.206 66 Y CB 0.503 38.932 38.460 -0.052 0.000 1.195 66 Y HN 0.001 nan 8.280 nan 0.000 0.497 67 I N 5.952 125.958 120.570 -0.940 0.000 2.769 67 I HA 0.299 4.470 4.170 0.002 0.000 0.298 67 I C -1.100 174.385 176.117 -1.053 0.000 1.128 67 I CA -0.999 59.808 61.300 -0.822 0.000 1.031 67 I CB 1.694 39.472 38.000 -0.370 0.000 1.235 67 I HN 0.648 nan 8.210 nan 0.000 0.423 68 N N 6.036 124.358 118.700 -0.630 0.000 2.671 68 N HA 0.471 5.212 4.740 0.002 0.000 0.274 68 N C -1.230 174.159 175.510 -0.201 0.000 1.188 68 N CA 0.226 53.092 53.050 -0.306 0.000 1.065 68 N CB 0.060 38.519 38.487 -0.047 0.000 1.415 68 N HN 0.675 nan 8.380 nan 0.000 0.511 69 A N 1.404 124.098 122.820 -0.210 0.000 2.589 69 A HA 0.683 5.004 4.320 0.002 0.000 0.296 69 A C -1.032 176.486 177.584 -0.110 0.000 1.062 69 A CA -0.662 51.289 52.037 -0.143 0.000 0.686 69 A CB 1.141 20.041 19.000 -0.166 0.000 1.282 69 A HN 0.348 nan 8.150 nan 0.000 0.404 70 S N 0.258 115.914 115.700 -0.072 0.000 2.548 70 S HA 0.654 5.125 4.470 0.002 0.000 0.286 70 S C -1.060 173.533 174.600 -0.012 0.000 1.098 70 S CA -0.517 57.660 58.200 -0.039 0.000 0.930 70 S CB 1.617 64.797 63.200 -0.034 0.000 1.070 70 S HN 1.150 nan 8.310 nan 0.000 0.480 71 L N 3.247 124.472 121.223 0.003 0.000 2.264 71 L HA 0.590 4.931 4.340 0.002 0.000 0.289 71 L C -1.193 175.641 176.870 -0.058 0.000 1.044 71 L CA -0.137 54.691 54.840 -0.019 0.000 0.807 71 L CB 0.098 42.141 42.059 -0.027 0.000 1.192 71 L HN 0.629 nan 8.230 nan 0.000 0.425 72 I N 5.814 126.321 120.570 -0.104 0.000 2.312 72 I HA 0.335 4.506 4.170 0.002 0.000 0.290 72 I C -0.136 175.701 176.117 -0.467 0.000 1.008 72 I CA -0.448 60.659 61.300 -0.321 0.000 1.226 72 I CB 0.959 38.967 38.000 0.014 0.000 1.371 72 I HN 0.595 nan 8.210 nan 0.000 0.468 73 K N 8.090 127.881 120.400 -1.014 0.000 2.425 73 K HA 0.457 4.778 4.320 0.002 0.000 0.259 73 K C -1.116 175.243 176.600 -0.401 0.000 0.978 73 K CA -0.709 55.257 56.287 -0.535 0.000 0.883 73 K CB 0.982 33.260 32.500 -0.370 0.000 1.110 73 K HN 0.470 nan 8.250 nan 0.000 0.436 74 M N 4.218 123.712 119.600 -0.176 0.000 2.080 74 M HA 0.120 4.601 4.480 0.002 0.000 0.350 74 M C 0.819 177.104 176.300 -0.024 0.000 1.143 74 M CA -0.066 55.212 55.300 -0.038 0.000 1.064 74 M CB 0.765 33.392 32.600 0.046 0.000 1.429 74 M HN 0.777 nan 8.290 nan 0.000 0.418 75 E N 2.593 122.801 120.200 0.013 0.000 2.038 75 E HA -0.222 4.128 4.350 0.002 0.000 0.195 75 E C 1.514 178.119 176.600 0.009 0.000 1.000 75 E CA 1.809 58.218 56.400 0.015 0.000 0.803 75 E CB 0.313 30.044 29.700 0.051 0.000 0.750 75 E HN 0.765 nan 8.360 nan 0.000 0.448 76 E N -0.445 119.769 120.200 0.024 0.000 2.072 76 E HA -0.167 4.184 4.350 0.002 0.000 0.191 76 E C 1.803 178.405 176.600 0.004 0.000 0.985 76 E CA 0.925 57.334 56.400 0.016 0.000 0.801 76 E CB -0.112 29.604 29.700 0.026 0.000 0.750 76 E HN 0.314 nan 8.360 nan 0.000 0.452 77 A N 0.261 123.085 122.820 0.007 0.000 2.119 77 A HA -0.080 4.241 4.320 0.002 0.000 0.217 77 A C 0.739 178.304 177.584 -0.031 0.000 1.153 77 A CA 0.549 52.584 52.037 -0.003 0.000 0.692 77 A CB 0.068 19.079 19.000 0.020 0.000 0.799 77 A HN 0.338 nan 8.150 nan 0.000 0.458 78 Q N -1.686 118.089 119.800 -0.043 0.000 2.468 78 Q HA -0.195 4.146 4.340 0.002 0.000 0.289 78 Q C -0.297 175.634 176.000 -0.115 0.000 1.299 78 Q CA 1.174 56.936 55.803 -0.069 0.000 0.838 78 Q CB -1.245 27.460 28.738 -0.055 0.000 1.195 78 Q HN 0.684 nan 8.270 nan 0.000 0.456 79 R N -0.596 119.811 120.500 -0.155 0.000 2.670 79 R HA 0.661 5.002 4.340 0.002 0.000 0.289 79 R C -0.850 175.200 176.300 -0.416 0.000 0.965 79 R CA -0.297 55.615 56.100 -0.313 0.000 0.899 79 R CB 1.719 31.830 30.300 -0.315 0.000 1.173 79 R HN 0.044 nan 8.270 nan 0.000 0.456 80 S N 1.889 117.266 115.700 -0.537 0.000 2.568 80 S HA 0.678 5.149 4.470 0.002 0.000 0.293 80 S C -1.658 172.562 174.600 -0.634 0.000 1.089 80 S CA -0.543 57.384 58.200 -0.456 0.000 0.945 80 S CB 1.021 64.072 63.200 -0.248 0.000 1.077 80 S HN 0.432 nan 8.310 nan 0.000 0.485 81 Y N 0.405 120.659 120.300 -0.077 0.000 2.492 81 Y HA 0.566 5.116 4.550 0.001 0.000 0.346 81 Y C -0.404 175.462 175.900 -0.058 0.000 0.997 81 Y CA -0.862 57.216 58.100 -0.036 0.000 1.025 81 Y CB 1.027 39.492 38.460 0.008 0.000 1.263 81 Y HN 0.442 nan 8.280 nan 0.000 0.454 82 I N 4.009 124.634 120.570 0.090 0.000 2.321 82 I HA 0.314 4.485 4.170 0.002 0.000 0.291 82 I C -0.829 175.309 176.117 0.035 0.000 0.998 82 I CA -0.447 60.864 61.300 0.018 0.000 1.227 82 I CB 0.945 38.911 38.000 -0.056 0.000 1.368 82 I HN 0.382 nan 8.210 nan 0.000 0.466 83 L N 6.034 127.270 121.223 0.023 0.000 2.282 83 L HA 0.541 4.882 4.340 0.002 0.000 0.288 83 L C 0.029 176.892 176.870 -0.012 0.000 1.033 83 L CA -0.076 54.772 54.840 0.013 0.000 0.807 83 L CB 1.833 43.897 42.059 0.008 0.000 1.209 83 L HN 0.575 nan 8.230 nan 0.000 0.423 84 T N 1.723 116.284 114.554 0.012 0.000 2.812 84 T HA 0.359 4.710 4.350 0.002 0.000 0.294 84 T C -1.038 173.668 174.700 0.011 0.000 1.159 84 T CA -0.605 61.488 62.100 -0.010 0.000 1.008 84 T CB 1.883 70.738 68.868 -0.023 0.000 1.289 84 T HN 0.665 nan 8.240 nan 0.000 0.514 85 Q N 0.964 120.742 119.800 -0.037 0.000 2.312 85 Q HA 0.606 4.947 4.340 0.002 0.000 0.236 85 Q C 0.543 176.437 176.000 -0.176 0.000 0.965 85 Q CA -0.889 54.882 55.803 -0.053 0.000 0.894 85 Q CB 0.387 29.095 28.738 -0.050 0.000 1.225 85 Q HN 0.778 nan 8.270 nan 0.000 0.478 86 G N 2.097 110.791 108.800 -0.176 0.000 2.305 86 G HA2 0.243 4.204 3.960 0.002 0.000 0.243 86 G HA3 0.243 4.204 3.960 0.002 0.000 0.243 86 G C -2.348 172.300 174.900 -0.420 0.000 1.288 86 G CA -0.899 43.940 45.100 -0.434 0.000 0.901 86 G HN 0.481 nan 8.290 nan 0.000 0.516 87 P HA 0.046 nan 4.420 nan 0.000 0.264 87 P C 0.200 177.373 177.300 -0.211 0.000 1.183 87 P CA 0.113 62.925 63.100 -0.480 0.000 0.763 87 P CB 0.619 31.835 31.700 -0.805 0.000 0.807 88 L N 6.179 127.330 121.223 -0.120 0.000 2.439 88 L HA 0.256 4.597 4.340 0.002 0.000 0.259 88 L C -1.065 175.788 176.870 -0.029 0.000 1.129 88 L CA -1.885 52.929 54.840 -0.044 0.000 0.803 88 L CB 0.289 42.343 42.059 -0.007 0.000 1.161 88 L HN 0.283 nan 8.230 nan 0.000 0.462 89 P HA -0.173 nan 4.420 nan 0.000 0.217 89 P C 0.492 177.797 177.300 0.009 0.000 1.148 89 P CA 1.365 64.472 63.100 0.012 0.000 0.834 89 P CB -0.013 31.694 31.700 0.011 0.000 0.783 90 N N -2.361 116.334 118.700 -0.009 0.000 2.236 90 N HA 0.015 4.756 4.740 0.002 0.000 0.196 90 N C 0.574 176.001 175.510 -0.138 0.000 1.114 90 N CA 0.722 53.752 53.050 -0.033 0.000 0.859 90 N CB -0.583 37.908 38.487 0.007 0.000 0.982 90 N HN 0.167 nan 8.380 nan 0.000 0.493 91 T N -3.815 110.662 114.554 -0.128 0.000 3.182 91 T HA 0.241 4.591 4.350 0.002 0.000 0.277 91 T C 1.370 175.949 174.700 -0.203 0.000 1.013 91 T CA -0.324 61.649 62.100 -0.212 0.000 0.900 91 T CB -0.910 67.977 68.868 0.031 0.000 1.098 91 T HN 0.097 nan 8.240 nan 0.000 0.543 92 C N 1.338 120.548 119.300 -0.150 0.000 2.435 92 C HA 0.211 4.672 4.460 0.002 0.000 0.279 92 C C 3.025 177.817 174.990 -0.330 0.000 1.321 92 C CA 0.753 59.673 59.018 -0.163 0.000 1.752 92 C CB -1.288 26.527 27.740 0.124 0.000 1.959 92 C HN 0.773 nan 8.230 nan 0.000 0.500 93 G N -0.259 108.389 108.800 -0.254 0.000 2.402 93 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 93 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 93 G C 1.104 175.968 174.900 -0.061 0.000 1.162 93 G CA 0.800 45.787 45.100 -0.188 0.000 0.777 93 G HN 0.723 nan 8.290 nan 0.000 0.539 94 H N -1.027 118.022 119.070 -0.034 0.000 2.319 94 H HA -0.096 4.460 4.556 0.001 0.000 0.299 94 H C 2.240 177.500 175.328 -0.113 0.000 1.092 94 H CA 1.190 57.205 56.048 -0.055 0.000 1.302 94 H CB -0.214 29.517 29.762 -0.051 0.000 1.373 94 H HN 0.359 nan 8.280 nan 0.000 0.497 95 F N 0.526 120.341 119.950 -0.225 0.000 2.065 95 F HA -0.290 4.237 4.527 0.001 0.000 0.298 95 F C 1.719 177.249 175.800 -0.449 0.000 1.112 95 F CA 1.620 59.347 58.000 -0.456 0.000 1.212 95 F CB -0.448 38.102 39.000 -0.749 0.000 0.975 95 F HN 0.127 nan 8.300 nan 0.000 0.476 96 W N 0.736 121.989 121.300 -0.078 0.000 2.467 96 W HA -0.043 4.617 4.660 0.001 0.000 0.275 96 W C 2.531 179.014 176.519 -0.061 0.000 1.239 96 W CA 0.965 58.252 57.345 -0.095 0.000 1.266 96 W CB -0.427 28.949 29.460 -0.141 0.000 1.112 96 W HN 0.154 nan 8.180 nan 0.000 0.576 97 E N 0.865 121.133 120.200 0.114 0.000 2.058 97 E HA -0.313 4.038 4.350 0.002 0.000 0.194 97 E C 2.142 178.752 176.600 0.017 0.000 0.997 97 E CA 1.741 58.195 56.400 0.091 0.000 0.801 97 E CB -0.385 29.353 29.700 0.063 0.000 0.746 97 E HN 0.277 nan 8.360 nan 0.000 0.450 98 M N 0.391 119.915 119.600 -0.126 0.000 2.080 98 M HA -0.181 4.300 4.480 0.002 0.000 0.260 98 M C 2.141 178.315 176.300 -0.208 0.000 1.068 98 M CA 1.520 56.688 55.300 -0.220 0.000 1.109 98 M CB -0.014 32.389 32.600 -0.329 0.000 1.342 98 M HN 0.096 nan 8.290 nan 0.000 0.405 99 V N -0.038 119.724 119.914 -0.253 0.000 2.332 99 V HA -0.330 3.791 4.120 0.002 0.000 0.248 99 V C 2.112 178.224 176.094 0.029 0.000 1.055 99 V CA 2.263 64.483 62.300 -0.133 0.000 1.038 99 V CB -1.115 30.688 31.823 -0.033 0.000 0.651 99 V HN 0.765 nan 8.190 nan 0.000 0.450 100 W N 1.169 122.461 121.300 -0.014 0.000 2.354 100 W HA -0.167 4.495 4.660 0.003 0.000 0.315 100 W C 2.332 178.820 176.519 -0.053 0.000 1.206 100 W CA 2.050 59.398 57.345 0.005 0.000 1.290 100 W CB -0.153 29.323 29.460 0.027 0.000 1.152 100 W HN 0.352 nan 8.180 nan 0.000 0.489 101 E N -0.326 119.907 120.200 0.055 0.000 2.150 101 E HA -0.231 4.120 4.350 0.002 0.000 0.193 101 E C 2.006 178.508 176.600 -0.163 0.000 0.985 101 E CA 1.020 57.342 56.400 -0.131 0.000 0.814 101 E CB -0.181 29.236 29.700 -0.471 0.000 0.752 101 E HN 0.216 nan 8.360 nan 0.000 0.466 102 Q N 0.151 119.859 119.800 -0.154 0.000 2.403 102 Q HA 0.049 4.390 4.340 0.002 0.000 0.203 102 Q C 0.041 175.967 176.000 -0.123 0.000 0.932 102 Q CA 0.261 55.993 55.803 -0.120 0.000 0.945 102 Q CB 0.446 29.111 28.738 -0.121 0.000 1.045 102 Q HN 0.203 nan 8.270 nan 0.000 0.511 103 K N 0.264 120.552 120.400 -0.185 0.000 3.230 103 K HA -0.101 4.220 4.320 0.002 0.000 0.285 103 K C -0.510 176.025 176.600 -0.108 0.000 1.196 103 K CA 0.345 56.514 56.287 -0.196 0.000 0.838 103 K CB -1.957 30.453 32.500 -0.150 0.000 1.262 103 K HN 0.081 nan 8.250 nan 0.000 0.492 104 S N 0.302 115.943 115.700 -0.098 0.000 2.568 104 S HA 0.119 4.590 4.470 0.002 0.000 0.282 104 S C 1.264 175.830 174.600 -0.057 0.000 1.338 104 S CA -0.199 57.965 58.200 -0.060 0.000 1.045 104 S CB 1.582 64.742 63.200 -0.067 0.000 0.873 104 S HN 0.433 nan 8.310 nan 0.000 0.516 105 R N 1.704 122.147 120.500 -0.095 0.000 2.225 105 R HA 0.256 4.596 4.340 0.002 0.000 0.194 105 R C 0.668 176.950 176.300 -0.029 0.000 0.957 105 R CA 0.700 56.689 56.100 -0.185 0.000 1.042 105 R CB -0.083 29.835 30.300 -0.637 0.000 1.004 105 R HN 0.668 nan 8.270 nan 0.000 0.509 106 G N -0.231 108.584 108.800 0.025 0.000 2.524 106 G HA2 0.571 4.532 3.960 0.002 0.000 0.310 106 G HA3 0.571 4.532 3.960 0.002 0.000 0.310 106 G C -1.694 173.293 174.900 0.144 0.000 1.279 106 G CA -0.508 44.670 45.100 0.130 0.000 0.974 106 G HN 0.017 nan 8.290 nan 0.000 0.484 107 V N 1.328 121.381 119.914 0.231 0.000 2.495 107 V HA 0.510 4.631 4.120 0.002 0.000 0.298 107 V C -0.366 175.793 176.094 0.109 0.000 1.031 107 V CA -0.695 61.741 62.300 0.226 0.000 0.871 107 V CB 1.759 33.865 31.823 0.472 0.000 0.988 107 V HN 0.543 nan 8.190 nan 0.000 0.432 108 V N 6.085 125.990 119.914 -0.015 0.000 2.384 108 V HA 0.504 4.625 4.120 0.002 0.000 0.287 108 V C -0.153 175.784 176.094 -0.262 0.000 1.020 108 V CA -0.358 61.855 62.300 -0.144 0.000 0.850 108 V CB 1.552 33.109 31.823 -0.445 0.000 0.987 108 V HN 0.909 nan 8.190 nan 0.000 0.436 109 M N 6.017 125.433 119.600 -0.306 0.000 2.181 109 M HA 0.533 5.014 4.480 0.002 0.000 0.323 109 M C -0.752 175.407 176.300 -0.236 0.000 1.004 109 M CA -0.412 54.570 55.300 -0.529 0.000 0.941 109 M CB 1.270 33.525 32.600 -0.574 0.000 1.579 109 M HN 0.570 nan 8.290 nan 0.000 0.427 110 L N 4.389 125.455 121.223 -0.262 0.000 2.965 110 L HA 0.343 4.683 4.340 0.002 0.000 0.254 110 L C -0.576 176.292 176.870 -0.002 0.000 1.220 110 L CA -0.298 54.492 54.840 -0.083 0.000 1.023 110 L CB -0.467 41.490 42.059 -0.171 0.000 1.355 110 L HN 0.768 nan 8.230 nan 0.000 0.545 111 N N -1.376 117.356 118.700 0.054 0.000 2.525 111 N HA 0.516 5.256 4.740 0.002 0.000 0.270 111 N C -0.711 174.974 175.510 0.293 0.000 1.321 111 N CA -1.030 52.088 53.050 0.114 0.000 0.797 111 N CB 1.267 39.787 38.487 0.056 0.000 1.529 111 N HN -0.119 nan 8.380 nan 0.000 0.491 112 R N 0.039 120.680 120.500 0.235 0.000 2.528 112 R HA 0.338 4.679 4.340 0.002 0.000 0.271 112 R C 0.713 177.162 176.300 0.247 0.000 1.056 112 R CA -0.862 55.410 56.100 0.287 0.000 1.117 112 R CB 1.140 31.524 30.300 0.140 0.000 1.085 112 R HN 0.405 nan 8.270 nan 0.000 0.530 113 V N 1.374 121.452 119.914 0.274 0.000 2.392 113 V HA -0.190 3.931 4.120 0.002 0.000 0.249 113 V C 1.045 177.204 176.094 0.108 0.000 1.059 113 V CA 1.624 64.035 62.300 0.186 0.000 1.051 113 V CB -0.291 31.608 31.823 0.127 0.000 0.658 113 V HN 0.643 nan 8.190 nan 0.000 0.455 114 M N 0.115 119.768 119.600 0.090 0.000 2.243 114 M HA 0.454 4.935 4.480 0.002 0.000 0.324 114 M C -1.069 175.259 176.300 0.046 0.000 1.031 114 M CA -0.106 55.226 55.300 0.053 0.000 0.949 114 M CB 1.645 34.266 32.600 0.036 0.000 1.615 114 M HN 0.160 nan 8.290 nan 0.000 0.430 115 E N 3.591 123.807 120.200 0.027 0.000 2.314 115 E HA 0.345 4.696 4.350 0.002 0.000 0.272 115 E C -0.951 175.637 176.600 -0.021 0.000 0.884 115 E CA -0.854 55.547 56.400 0.001 0.000 0.753 115 E CB 1.914 31.606 29.700 -0.014 0.000 1.213 115 E HN 0.695 nan 8.360 nan 0.000 0.432 116 K N 0.837 121.218 120.400 -0.032 0.000 3.016 116 K HA -0.282 4.039 4.320 0.002 0.000 0.262 116 K C 0.607 177.218 176.600 0.018 0.000 1.043 116 K CA 0.658 56.934 56.287 -0.018 0.000 0.761 116 K CB -1.494 30.955 32.500 -0.084 0.000 1.230 116 K HN 1.079 nan 8.250 nan 0.000 0.485 117 G N -0.843 107.970 108.800 0.022 0.000 2.153 117 G HA2 -0.340 3.621 3.960 0.002 0.000 0.252 117 G HA3 -0.340 3.621 3.960 0.002 0.000 0.252 117 G C -0.095 174.819 174.900 0.023 0.000 0.994 117 G CA 0.550 45.665 45.100 0.025 0.000 0.698 117 G HN 0.403 nan 8.290 nan 0.000 0.521 118 S N -0.800 114.912 115.700 0.019 0.000 2.570 118 S HA 0.718 5.189 4.470 0.002 0.000 0.286 118 S C 0.017 174.632 174.600 0.024 0.000 1.099 118 S CA -0.846 57.367 58.200 0.022 0.000 0.913 118 S CB 1.974 65.187 63.200 0.022 0.000 1.085 118 S HN 0.416 nan 8.310 nan 0.000 0.480 119 L N 2.814 124.053 121.223 0.026 0.000 2.367 119 L HA 0.351 4.691 4.340 0.002 0.000 0.275 119 L C 1.000 177.893 176.870 0.037 0.000 1.129 119 L CA -0.276 54.583 54.840 0.030 0.000 0.839 119 L CB 0.439 42.512 42.059 0.022 0.000 1.133 119 L HN 0.581 nan 8.230 nan 0.000 0.453 120 K N 1.940 122.370 120.400 0.050 0.000 2.370 120 K HA 0.204 4.525 4.320 0.002 0.000 0.194 120 K C 0.041 176.680 176.600 0.064 0.000 1.070 120 K CA 0.292 56.612 56.287 0.054 0.000 0.998 120 K CB 0.422 32.960 32.500 0.063 0.000 0.911 120 K HN 0.794 nan 8.250 nan 0.000 0.533 121 C N -2.040 117.308 119.300 0.080 0.000 3.311 121 C HA 0.805 5.266 4.460 0.002 0.000 0.325 121 C C -0.084 174.950 174.990 0.072 0.000 1.352 121 C CA -1.701 57.357 59.018 0.067 0.000 1.308 121 C CB 0.762 28.559 27.740 0.094 0.000 1.619 121 C HN 0.264 nan 8.230 nan 0.000 0.469 122 A N 0.722 123.574 122.820 0.054 0.000 2.448 122 A HA 0.483 4.804 4.320 0.002 0.000 0.239 122 A C 0.358 177.987 177.584 0.075 0.000 1.080 122 A CA 0.237 52.307 52.037 0.055 0.000 0.779 122 A CB 0.109 19.140 19.000 0.052 0.000 1.026 122 A HN 1.202 nan 8.150 nan 0.000 0.499 123 Q N 1.154 120.916 119.800 -0.062 0.000 2.513 123 Q HA 0.246 4.587 4.340 0.002 0.000 0.227 123 Q C -0.297 175.582 176.000 -0.202 0.000 1.257 123 Q CA 0.434 56.049 55.803 -0.313 0.000 0.915 123 Q CB -0.560 27.965 28.738 -0.355 0.000 1.507 123 Q HN 0.707 nan 8.270 nan 0.000 0.543 124 Y N 1.359 121.620 120.300 -0.065 0.000 2.457 124 Y HA 0.368 4.919 4.550 0.001 0.000 0.263 124 Y C -0.681 175.550 175.900 0.552 0.000 1.164 124 Y CA -1.246 56.992 58.100 0.231 0.000 1.274 124 Y CB -0.362 38.134 38.460 0.060 0.000 1.097 124 Y HN 0.397 nan 8.280 nan 0.000 0.523 125 W N 0.173 121.419 121.300 -0.089 0.000 2.962 125 W HA 0.801 5.462 4.660 0.002 0.000 0.341 125 W C -3.208 173.251 176.519 -0.101 0.000 1.155 125 W CA -3.206 54.103 57.345 -0.060 0.000 1.165 125 W CB 0.714 29.995 29.460 -0.299 0.000 1.435 125 W HN -0.331 nan 8.180 nan 0.000 0.546 126 P HA 0.107 nan 4.420 nan 0.000 0.275 126 P C -0.313 176.944 177.300 -0.071 0.000 1.227 126 P CA 0.234 63.269 63.100 -0.109 0.000 0.781 126 P CB 1.610 33.279 31.700 -0.052 0.000 0.906 127 Q N 0.742 120.453 119.800 -0.149 0.000 2.384 127 Q HA 0.131 4.471 4.340 0.002 0.000 0.207 127 Q C 0.132 176.123 176.000 -0.016 0.000 0.904 127 Q CA 0.608 56.367 55.803 -0.075 0.000 0.933 127 Q CB 0.421 29.069 28.738 -0.149 0.000 1.077 127 Q HN 0.460 nan 8.270 nan 0.000 0.522 128 K N -0.127 120.253 120.400 -0.032 0.000 2.427 128 K HA 0.177 4.498 4.320 0.002 0.000 0.252 128 K C -0.317 176.270 176.600 -0.022 0.000 0.931 128 K CA -0.369 55.905 56.287 -0.022 0.000 0.793 128 K CB 1.842 34.321 32.500 -0.036 0.000 1.211 128 K HN -0.176 nan 8.250 nan 0.000 0.426 129 E N 1.213 121.406 120.200 -0.012 0.000 2.114 129 E HA -0.257 4.094 4.350 0.002 0.000 0.199 129 E C 0.967 177.550 176.600 -0.028 0.000 1.008 129 E CA 1.802 58.193 56.400 -0.016 0.000 0.810 129 E CB 0.108 29.801 29.700 -0.012 0.000 0.739 129 E HN 0.499 nan 8.360 nan 0.000 0.456 130 E N 0.339 120.521 120.200 -0.030 0.000 2.502 130 E HA 0.029 4.380 4.350 0.002 0.000 0.194 130 E C 0.003 176.575 176.600 -0.047 0.000 1.062 130 E CA 0.415 56.794 56.400 -0.035 0.000 0.867 130 E CB -0.003 29.678 29.700 -0.031 0.000 0.888 130 E HN 0.022 nan 8.360 nan 0.000 0.510 131 K N 2.087 122.454 120.400 -0.055 0.000 2.679 131 K HA 0.120 4.441 4.320 0.002 0.000 0.188 131 K C -0.778 175.769 176.600 -0.089 0.000 1.055 131 K CA -0.408 55.835 56.287 -0.072 0.000 1.006 131 K CB 0.745 33.200 32.500 -0.075 0.000 1.317 131 K HN 0.046 nan 8.250 nan 0.000 0.584 132 E N 1.451 121.596 120.200 -0.092 0.000 2.409 132 E HA 0.149 4.500 4.350 0.002 0.000 0.257 132 E C -0.056 176.441 176.600 -0.171 0.000 1.150 132 E CA 0.018 56.349 56.400 -0.115 0.000 0.942 132 E CB 0.574 30.212 29.700 -0.104 0.000 0.979 132 E HN 0.219 nan 8.360 nan 0.000 0.447 133 M N 0.980 120.440 119.600 -0.234 0.000 2.436 133 M HA 0.441 4.922 4.480 0.002 0.000 0.331 133 M C -0.717 175.273 176.300 -0.517 0.000 1.135 133 M CA -0.691 54.362 55.300 -0.412 0.000 0.987 133 M CB 1.446 33.728 32.600 -0.529 0.000 1.687 133 M HN 0.336 nan 8.290 nan 0.000 0.445 134 I N 2.802 123.044 120.570 -0.547 0.000 2.406 134 I HA 0.367 4.538 4.170 0.002 0.000 0.290 134 I C -1.247 174.546 176.117 -0.541 0.000 0.999 134 I CA -0.372 60.674 61.300 -0.424 0.000 1.124 134 I CB 1.336 39.210 38.000 -0.210 0.000 1.289 134 I HN 0.617 nan 8.210 nan 0.000 0.441 135 F N 4.822 124.767 119.950 -0.008 0.000 2.313 135 F HA 0.332 4.860 4.527 0.001 0.000 0.369 135 F C 1.538 177.341 175.800 0.005 0.000 1.109 135 F CA -0.427 57.585 58.000 0.021 0.000 1.132 135 F CB 0.827 39.875 39.000 0.080 0.000 1.291 135 F HN 0.510 nan 8.300 nan 0.000 0.496 136 E N 1.281 121.540 120.200 0.099 0.000 2.152 136 E HA -0.181 4.170 4.350 0.002 0.000 0.192 136 E C 1.601 178.246 176.600 0.076 0.000 0.983 136 E CA 1.255 57.688 56.400 0.054 0.000 0.818 136 E CB 0.084 29.796 29.700 0.020 0.000 0.758 136 E HN 0.703 nan 8.360 nan 0.000 0.467 137 D N 0.170 120.631 120.400 0.102 0.000 2.178 137 D HA -0.142 4.499 4.640 0.002 0.000 0.201 137 D C 1.711 178.076 176.300 0.109 0.000 0.980 137 D CA 1.685 55.744 54.000 0.098 0.000 0.842 137 D CB -0.510 40.346 40.800 0.095 0.000 0.948 137 D HN 0.190 nan 8.370 nan 0.000 0.472 138 T N -4.201 110.430 114.554 0.128 0.000 3.085 138 T HA 0.123 4.474 4.350 0.002 0.000 0.264 138 T C 0.549 175.283 174.700 0.056 0.000 1.019 138 T CA -0.411 61.751 62.100 0.104 0.000 0.910 138 T CB -0.329 68.612 68.868 0.123 0.000 1.059 138 T HN -0.013 nan 8.240 nan 0.000 0.542 139 N N 1.293 120.029 118.700 0.060 0.000 2.714 139 N HA -0.109 4.632 4.740 0.002 0.000 0.253 139 N C -1.025 174.469 175.510 -0.027 0.000 1.024 139 N CA 0.447 53.502 53.050 0.009 0.000 0.726 139 N CB -1.373 37.099 38.487 -0.026 0.000 0.908 139 N HN 0.612 nan 8.380 nan 0.000 0.542 140 L N 0.028 121.288 121.223 0.062 0.000 2.370 140 L HA 0.487 4.828 4.340 0.002 0.000 0.266 140 L C 0.367 177.292 176.870 0.092 0.000 1.002 140 L CA -0.705 54.163 54.840 0.045 0.000 0.818 140 L CB 2.183 44.322 42.059 0.134 0.000 1.325 140 L HN -0.024 nan 8.230 nan 0.000 0.418 141 K N 2.291 122.688 120.400 -0.005 0.000 2.221 141 K HA 0.700 5.021 4.320 0.002 0.000 0.258 141 K C -1.739 174.827 176.600 -0.055 0.000 0.944 141 K CA -0.666 55.591 56.287 -0.051 0.000 0.823 141 K CB 1.834 34.289 32.500 -0.075 0.000 1.113 141 K HN 0.379 nan 8.250 nan 0.000 0.431 142 L N 2.907 124.069 121.223 -0.102 0.000 2.376 142 L HA 0.491 4.831 4.340 0.002 0.000 0.275 142 L C -1.467 175.328 176.870 -0.125 0.000 0.987 142 L CA 0.123 54.873 54.840 -0.151 0.000 0.828 142 L CB 2.171 44.110 42.059 -0.199 0.000 1.249 142 L HN 0.668 nan 8.230 nan 0.000 0.409 143 T N 5.291 119.788 114.554 -0.095 0.000 2.824 143 T HA 0.445 4.795 4.350 0.002 0.000 0.282 143 T C -0.833 173.845 174.700 -0.037 0.000 0.993 143 T CA -0.398 61.666 62.100 -0.060 0.000 0.967 143 T CB 1.457 70.298 68.868 -0.045 0.000 0.960 143 T HN 0.518 nan 8.240 nan 0.000 0.441 144 L N 4.950 126.165 121.223 -0.014 0.000 2.418 144 L HA 0.273 4.614 4.340 0.002 0.000 0.274 144 L C 0.563 177.434 176.870 0.001 0.000 1.135 144 L CA 0.213 55.061 54.840 0.013 0.000 0.870 144 L CB -0.125 41.962 42.059 0.047 0.000 1.154 144 L HN 0.605 nan 8.230 nan 0.000 0.462 145 I N 2.318 122.888 120.570 0.000 0.000 2.810 145 I HA 0.178 4.349 4.170 0.002 0.000 0.262 145 I C 0.763 176.879 176.117 -0.002 0.000 1.131 145 I CA 0.966 62.265 61.300 -0.002 0.000 1.453 145 I CB -0.764 37.235 38.000 -0.001 0.000 1.161 145 I HN 0.783 nan 8.210 nan 0.000 0.444 146 S N 0.051 115.749 115.700 -0.003 0.000 2.587 146 S HA 0.551 5.022 4.470 0.002 0.000 0.269 146 S C -0.981 173.612 174.600 -0.012 0.000 1.154 146 S CA -0.803 57.393 58.200 -0.007 0.000 0.824 146 S CB 2.936 66.129 63.200 -0.011 0.000 1.118 146 S HN 0.188 nan 8.310 nan 0.000 0.462 147 E N 0.261 120.452 120.200 -0.015 0.000 2.287 147 E HA 0.429 4.780 4.350 0.002 0.000 0.274 147 E C -2.324 174.249 176.600 -0.046 0.000 0.896 147 E CA -0.336 56.051 56.400 -0.020 0.000 0.788 147 E CB 1.640 31.350 29.700 0.017 0.000 1.244 147 E HN 0.595 nan 8.360 nan 0.000 0.408 148 D N 4.994 125.344 120.400 -0.083 0.000 2.453 148 D HA 0.317 4.958 4.640 0.002 0.000 0.238 148 D C -0.821 175.364 176.300 -0.192 0.000 1.088 148 D CA -0.435 53.496 54.000 -0.114 0.000 0.854 148 D CB 0.727 41.462 40.800 -0.108 0.000 1.076 148 D HN 0.424 nan 8.370 nan 0.000 0.533 149 I N 4.446 124.919 120.570 -0.161 0.000 2.337 149 I HA 0.204 4.375 4.170 0.002 0.000 0.291 149 I C 0.882 176.850 176.117 -0.248 0.000 1.046 149 I CA -0.431 60.749 61.300 -0.200 0.000 1.324 149 I CB 0.549 38.479 38.000 -0.116 0.000 1.409 149 I HN 0.031 nan 8.210 nan 0.000 0.494 150 K N 3.444 123.600 120.400 -0.407 0.000 2.303 150 K HA 0.373 4.694 4.320 0.002 0.000 0.233 150 K C 1.123 177.585 176.600 -0.231 0.000 1.046 150 K CA -0.483 55.592 56.287 -0.354 0.000 0.895 150 K CB 1.366 33.515 32.500 -0.586 0.000 1.220 150 K HN 0.581 nan 8.250 nan 0.000 0.470 151 S N -0.264 115.406 115.700 -0.051 0.000 2.382 151 S HA -0.196 4.275 4.470 0.002 0.000 0.228 151 S C 1.839 176.483 174.600 0.072 0.000 1.027 151 S CA 1.471 59.700 58.200 0.048 0.000 0.991 151 S CB -0.599 62.685 63.200 0.140 0.000 0.823 151 S HN 0.716 nan 8.310 nan 0.000 0.469 152 Y N 0.070 120.350 120.300 -0.034 0.000 2.442 152 Y HA 0.563 5.114 4.550 0.002 0.000 0.250 152 Y C 0.409 176.232 175.900 -0.129 0.000 1.113 152 Y CA -1.331 56.711 58.100 -0.097 0.000 1.273 152 Y CB -0.076 38.391 38.460 0.012 0.000 1.138 152 Y HN 0.440 nan 8.280 nan 0.000 0.522 153 Y N -1.717 118.278 120.300 -0.508 0.000 2.677 153 Y HA 0.751 5.301 4.550 0.001 0.000 0.334 153 Y C -1.550 174.215 175.900 -0.225 0.000 1.196 153 Y CA -1.607 56.283 58.100 -0.350 0.000 1.059 153 Y CB 1.309 39.694 38.460 -0.124 0.000 1.315 153 Y HN -0.171 nan 8.280 nan 0.000 0.455 154 T N 2.625 117.075 114.554 -0.172 0.000 2.841 154 T HA 0.627 4.978 4.350 0.002 0.000 0.283 154 T C -1.297 173.393 174.700 -0.017 0.000 1.000 154 T CA -0.679 61.291 62.100 -0.217 0.000 0.977 154 T CB 1.630 70.439 68.868 -0.099 0.000 0.979 154 T HN 0.605 nan 8.240 nan 0.000 0.446 155 V N 4.207 124.036 119.914 -0.142 0.000 2.459 155 V HA 0.574 4.695 4.120 0.002 0.000 0.295 155 V C -0.019 175.962 176.094 -0.188 0.000 1.029 155 V CA -0.927 61.233 62.300 -0.233 0.000 0.874 155 V CB 1.597 33.222 31.823 -0.329 0.000 0.985 155 V HN 0.724 nan 8.190 nan 0.000 0.438 156 R N 3.254 123.646 120.500 -0.180 0.000 2.637 156 R HA 0.575 4.916 4.340 0.002 0.000 0.291 156 R C -0.970 175.275 176.300 -0.093 0.000 0.963 156 R CA -0.771 55.272 56.100 -0.096 0.000 0.901 156 R CB 2.212 32.475 30.300 -0.062 0.000 1.160 156 R HN 0.674 nan 8.270 nan 0.000 0.457 157 Q N 2.724 122.490 119.800 -0.056 0.000 2.274 157 Q HA 0.429 4.770 4.340 0.002 0.000 0.256 157 Q C -0.692 175.302 176.000 -0.010 0.000 0.927 157 Q CA -0.291 55.495 55.803 -0.028 0.000 0.939 157 Q CB 1.514 30.242 28.738 -0.017 0.000 1.201 157 Q HN 0.316 nan 8.270 nan 0.000 0.426 158 L N 1.261 122.486 121.223 0.004 0.000 2.341 158 L HA 0.529 4.870 4.340 0.002 0.000 0.267 158 L C -0.315 176.552 176.870 -0.004 0.000 1.009 158 L CA -0.798 54.034 54.840 -0.012 0.000 0.819 158 L CB 2.073 44.108 42.059 -0.039 0.000 1.323 158 L HN 0.584 nan 8.230 nan 0.000 0.425 159 E N 2.339 122.527 120.200 -0.020 0.000 2.145 159 E HA 0.403 4.754 4.350 0.002 0.000 0.270 159 E C -1.751 174.843 176.600 -0.010 0.000 0.906 159 E CA -0.830 55.574 56.400 0.007 0.000 0.761 159 E CB 1.988 31.695 29.700 0.012 0.000 1.116 159 E HN 0.365 nan 8.360 nan 0.000 0.408 160 L N 4.499 125.759 121.223 0.062 0.000 2.287 160 L HA 0.390 4.731 4.340 0.002 0.000 0.287 160 L C -0.830 176.146 176.870 0.177 0.000 1.022 160 L CA -0.198 54.700 54.840 0.097 0.000 0.814 160 L CB 1.496 43.691 42.059 0.226 0.000 1.217 160 L HN 0.618 nan 8.230 nan 0.000 0.420 161 E N 3.940 124.154 120.200 0.023 0.000 2.165 161 E HA 0.222 4.573 4.350 0.002 0.000 0.266 161 E C -0.965 175.457 176.600 -0.296 0.000 0.889 161 E CA -0.747 55.613 56.400 -0.067 0.000 0.756 161 E CB 0.982 30.656 29.700 -0.044 0.000 1.131 161 E HN 0.610 nan 8.360 nan 0.000 0.411 162 N N 5.370 123.685 118.700 -0.643 0.000 2.405 162 N HA 0.040 4.781 4.740 0.002 0.000 0.260 162 N C 0.553 175.858 175.510 -0.341 0.000 1.152 162 N CA 0.162 52.750 53.050 -0.769 0.000 0.948 162 N CB 0.699 38.403 38.487 -1.305 0.000 1.111 162 N HN 0.700 nan 8.380 nan 0.000 0.485 163 L N 2.439 123.525 121.223 -0.228 0.000 2.395 163 L HA -0.065 4.276 4.340 0.002 0.000 0.218 163 L C 1.869 178.680 176.870 -0.097 0.000 1.130 163 L CA 0.688 55.454 54.840 -0.124 0.000 0.826 163 L CB -0.206 41.802 42.059 -0.086 0.000 0.941 163 L HN 0.504 nan 8.230 nan 0.000 0.451 164 T N -1.168 113.316 114.554 -0.117 0.000 2.777 164 T HA -0.148 4.203 4.350 0.002 0.000 0.266 164 T C 1.811 176.482 174.700 -0.048 0.000 1.040 164 T CA 2.039 64.096 62.100 -0.071 0.000 1.141 164 T CB -0.128 68.698 68.868 -0.069 0.000 0.868 164 T HN 0.519 nan 8.240 nan 0.000 0.444 165 T N -1.511 113.007 114.554 -0.061 0.000 3.010 165 T HA 0.215 4.566 4.350 0.002 0.000 0.257 165 T C 0.860 175.561 174.700 0.003 0.000 1.020 165 T CA 0.029 62.124 62.100 -0.007 0.000 0.938 165 T CB -0.007 68.882 68.868 0.036 0.000 1.049 165 T HN 0.405 nan 8.240 nan 0.000 0.522 166 Q N 0.282 120.064 119.800 -0.029 0.000 2.406 166 Q HA -0.199 4.141 4.340 0.002 0.000 0.236 166 Q C -0.017 176.005 176.000 0.037 0.000 0.799 166 Q CA 1.088 56.886 55.803 -0.009 0.000 1.286 166 Q CB -1.619 27.121 28.738 0.002 0.000 1.615 166 Q HN 0.839 nan 8.270 nan 0.000 0.621 167 E N 0.551 120.799 120.200 0.079 0.000 2.383 167 E HA 0.226 4.577 4.350 0.002 0.000 0.264 167 E C -0.613 176.152 176.600 0.274 0.000 1.050 167 E CA 0.374 56.903 56.400 0.214 0.000 0.896 167 E CB 0.857 30.788 29.700 0.384 0.000 0.982 167 E HN 0.013 nan 8.360 nan 0.000 0.424 168 T N 3.952 118.676 114.554 0.283 0.000 2.876 168 T HA 0.507 4.858 4.350 0.002 0.000 0.289 168 T C -0.824 174.037 174.700 0.268 0.000 1.014 168 T CA -0.641 61.609 62.100 0.250 0.000 0.986 168 T CB 0.981 69.925 68.868 0.127 0.000 1.021 168 T HN 0.413 nan 8.240 nan 0.000 0.458 169 R N 1.398 122.069 120.500 0.283 0.000 2.725 169 R HA 0.408 4.749 4.340 0.002 0.000 0.277 169 R C -0.805 175.559 176.300 0.107 0.000 0.987 169 R CA -0.940 55.243 56.100 0.139 0.000 0.901 169 R CB 2.283 32.603 30.300 0.034 0.000 1.207 169 R HN 0.578 nan 8.270 nan 0.000 0.463 170 E N 3.236 123.472 120.200 0.060 0.000 2.229 170 E HA 0.188 4.539 4.350 0.002 0.000 0.283 170 E C -0.654 175.975 176.600 0.047 0.000 1.030 170 E CA -0.404 56.025 56.400 0.048 0.000 0.836 170 E CB 0.713 30.432 29.700 0.033 0.000 1.068 170 E HN 0.258 nan 8.360 nan 0.000 0.401 171 I N 5.390 126.005 120.570 0.074 0.000 2.474 171 I HA 0.295 4.466 4.170 0.002 0.000 0.294 171 I C -0.061 176.123 176.117 0.112 0.000 1.005 171 I CA -0.883 60.490 61.300 0.122 0.000 1.113 171 I CB 1.370 39.516 38.000 0.242 0.000 1.289 171 I HN 0.569 nan 8.210 nan 0.000 0.436 172 L N 5.262 126.557 121.223 0.120 0.000 2.289 172 L HA 0.378 4.719 4.340 0.002 0.000 0.285 172 L C 0.140 177.099 176.870 0.148 0.000 1.049 172 L CA -0.467 54.415 54.840 0.070 0.000 0.804 172 L CB 0.958 43.084 42.059 0.110 0.000 1.195 172 L HN 0.515 nan 8.230 nan 0.000 0.428 173 H N 4.097 123.103 119.070 -0.105 0.000 2.581 173 H HA 0.323 4.880 4.556 0.002 0.000 0.308 173 H C -1.502 173.719 175.328 -0.179 0.000 1.040 173 H CA -0.587 55.419 56.048 -0.070 0.000 1.231 173 H CB 0.920 30.570 29.762 -0.187 0.000 1.396 173 H HN 0.375 nan 8.280 nan 0.000 0.467 174 F N 4.577 124.422 119.950 -0.174 0.000 2.332 174 F HA 0.170 4.698 4.527 0.001 0.000 0.368 174 F C 0.383 176.247 175.800 0.106 0.000 1.110 174 F CA -0.455 57.571 58.000 0.045 0.000 1.087 174 F CB 0.651 39.608 39.000 -0.071 0.000 1.235 174 F HN 0.569 nan 8.300 nan 0.000 0.470 175 H N 4.072 123.240 119.070 0.162 0.000 2.638 175 H HA 0.202 4.759 4.556 0.002 0.000 0.303 175 H C -1.299 174.041 175.328 0.020 0.000 1.034 175 H CA -0.935 55.087 56.048 -0.044 0.000 1.225 175 H CB 0.708 30.378 29.762 -0.155 0.000 1.394 175 H HN 0.623 nan 8.280 nan 0.000 0.477 176 Y N 4.895 125.057 120.300 -0.230 0.000 2.436 176 Y HA 0.043 4.594 4.550 0.001 0.000 0.343 176 Y C 0.872 176.664 175.900 -0.180 0.000 1.008 176 Y CA 0.226 58.012 58.100 -0.522 0.000 1.241 176 Y CB 0.978 38.860 38.460 -0.963 0.000 1.153 176 Y HN 0.705 nan 8.280 nan 0.000 0.521 177 T N -1.356 112.884 114.554 -0.523 0.000 3.044 177 T HA 0.042 4.393 4.350 0.002 0.000 0.260 177 T C 0.809 175.334 174.700 -0.292 0.000 1.019 177 T CA 0.483 62.347 62.100 -0.393 0.000 0.921 177 T CB -0.274 68.331 68.868 -0.437 0.000 1.053 177 T HN 0.643 nan 8.240 nan 0.000 0.533 178 T N -2.506 111.764 114.554 -0.472 0.000 3.182 178 T HA 0.223 4.574 4.350 0.002 0.000 0.277 178 T C 0.059 174.739 174.700 -0.034 0.000 1.013 178 T CA -0.812 61.135 62.100 -0.254 0.000 0.900 178 T CB -0.291 68.420 68.868 -0.262 0.000 1.098 178 T HN 0.448 nan 8.240 nan 0.000 0.543 179 W N 4.955 126.271 121.300 0.027 0.000 2.308 179 W HA 0.269 4.930 4.660 0.002 0.000 0.324 179 W C -2.368 174.138 176.519 -0.022 0.000 1.387 179 W CA -2.126 55.287 57.345 0.114 0.000 1.250 179 W CB 0.726 30.265 29.460 0.131 0.000 1.257 179 W HN 0.151 nan 8.180 nan 0.000 0.554 180 P HA -0.040 nan 4.420 nan 0.000 0.270 180 P C 0.309 177.671 177.300 0.103 0.000 1.223 180 P CA 0.248 63.341 63.100 -0.012 0.000 0.785 180 P CB 1.115 32.737 31.700 -0.130 0.000 0.923 181 D N -0.098 120.315 120.400 0.023 0.000 2.144 181 D HA -0.012 4.629 4.640 0.002 0.000 0.199 181 D C 0.208 176.258 176.300 -0.417 0.000 0.984 181 D CA 1.448 55.355 54.000 -0.154 0.000 0.834 181 D CB -0.225 40.479 40.800 -0.160 0.000 0.955 181 D HN 0.315 nan 8.370 nan 0.000 0.465 182 F N -1.045 118.930 119.950 0.042 0.000 2.522 182 F HA 0.534 5.062 4.527 0.002 0.000 0.324 182 F C 1.347 177.146 175.800 -0.003 0.000 1.077 182 F CA -0.264 57.750 58.000 0.025 0.000 0.944 182 F CB 1.925 40.926 39.000 0.001 0.000 1.175 182 F HN 0.081 nan 8.300 nan 0.000 0.468 183 G N 0.796 109.698 108.800 0.170 0.000 2.539 183 G HA2 0.017 3.978 3.960 0.002 0.000 0.256 183 G HA3 0.017 3.978 3.960 0.002 0.000 0.256 183 G C -0.987 173.881 174.900 -0.054 0.000 1.233 183 G CA -0.370 44.756 45.100 0.042 0.000 0.936 183 G HN 1.465 nan 8.290 nan 0.000 0.571 184 V N -3.229 116.522 119.914 -0.273 0.000 3.126 184 V HA 0.879 4.999 4.120 0.002 0.000 0.314 184 V C -2.486 173.099 176.094 -0.848 0.000 1.138 184 V CA -1.819 60.054 62.300 -0.710 0.000 1.034 184 V CB 1.592 33.002 31.823 -0.688 0.000 1.075 184 V HN 0.815 nan 8.190 nan 0.000 0.442 185 P HA 0.238 nan 4.420 nan 0.000 0.269 185 P C 0.355 177.438 177.300 -0.362 0.000 1.209 185 P CA 0.022 62.674 63.100 -0.746 0.000 0.776 185 P CB 0.471 31.714 31.700 -0.763 0.000 0.876 186 E N 0.146 120.237 120.200 -0.182 0.000 2.072 186 E HA -0.083 4.268 4.350 0.002 0.000 0.191 186 E C 0.552 177.158 176.600 0.010 0.000 0.985 186 E CA 0.713 57.071 56.400 -0.071 0.000 0.801 186 E CB -0.144 29.522 29.700 -0.056 0.000 0.750 186 E HN 0.305 nan 8.360 nan 0.000 0.452 187 S N 0.623 116.336 115.700 0.022 0.000 2.503 187 S HA 0.258 4.729 4.470 0.002 0.000 0.301 187 S C -2.102 172.584 174.600 0.143 0.000 1.087 187 S CA -1.938 56.294 58.200 0.053 0.000 1.042 187 S CB 1.487 64.691 63.200 0.007 0.000 1.043 187 S HN -0.093 nan 8.310 nan 0.000 0.489 188 P HA 0.173 nan 4.420 nan 0.000 0.245 188 P C 1.129 178.453 177.300 0.041 0.000 1.212 188 P CA 0.284 63.418 63.100 0.058 0.000 0.774 188 P CB -0.073 31.448 31.700 -0.300 0.000 0.999 189 A N 0.825 123.638 122.820 -0.013 0.000 1.892 189 A HA -0.179 4.142 4.320 0.002 0.000 0.218 189 A C 2.525 180.041 177.584 -0.113 0.000 1.188 189 A CA 2.237 54.222 52.037 -0.086 0.000 0.631 189 A CB -1.499 17.445 19.000 -0.093 0.000 0.822 189 A HN 0.201 nan 8.150 nan 0.000 0.447 190 S N -1.625 114.040 115.700 -0.060 0.000 2.368 190 S HA -0.090 4.381 4.470 0.002 0.000 0.224 190 S C 1.649 176.402 174.600 0.255 0.000 1.029 190 S CA 1.343 59.471 58.200 -0.120 0.000 0.988 190 S CB -0.455 62.755 63.200 0.016 0.000 0.838 190 S HN 0.585 nan 8.310 nan 0.000 0.462 191 F N 2.119 122.150 119.950 0.135 0.000 2.134 191 F HA -0.012 4.516 4.527 0.001 0.000 0.299 191 F C 1.773 177.540 175.800 -0.055 0.000 1.097 191 F CA 1.149 59.162 58.000 0.023 0.000 1.264 191 F CB -0.321 38.722 39.000 0.073 0.000 1.001 191 F HN 0.103 nan 8.300 nan 0.000 0.479 192 L N -0.045 121.083 121.223 -0.158 0.000 2.056 192 L HA -0.250 4.091 4.340 0.002 0.000 0.207 192 L C 2.303 178.578 176.870 -0.991 0.000 1.078 192 L CA 1.181 55.615 54.840 -0.676 0.000 0.749 192 L CB -0.846 40.864 42.059 -0.582 0.000 0.901 192 L HN 0.132 nan 8.230 nan 0.000 0.433 193 N N -0.130 118.294 118.700 -0.461 0.000 2.149 193 N HA -0.233 4.508 4.740 0.002 0.000 0.188 193 N C 1.736 177.223 175.510 -0.039 0.000 1.019 193 N CA 1.394 54.328 53.050 -0.194 0.000 0.857 193 N CB -0.320 38.136 38.487 -0.052 0.000 0.997 193 N HN 0.236 nan 8.380 nan 0.000 0.426 194 F N 1.900 121.804 119.950 -0.077 0.000 2.102 194 F HA -0.046 4.482 4.527 0.001 0.000 0.298 194 F C 2.249 177.857 175.800 -0.320 0.000 1.105 194 F CA 0.837 58.727 58.000 -0.184 0.000 1.239 194 F CB -0.514 38.508 39.000 0.036 0.000 0.991 194 F HN -0.032 nan 8.300 nan 0.000 0.474 195 L N -0.456 120.472 121.223 -0.491 0.000 2.042 195 L HA -0.263 4.078 4.340 0.002 0.000 0.210 195 L C 2.443 179.078 176.870 -0.391 0.000 1.076 195 L CA 1.944 56.439 54.840 -0.575 0.000 0.749 195 L CB -0.718 40.886 42.059 -0.759 0.000 0.893 195 L HN 0.225 nan 8.230 nan 0.000 0.432 196 F N -0.068 119.718 119.950 -0.273 0.000 2.171 196 F HA -0.225 4.303 4.527 0.002 0.000 0.300 196 F C 2.580 178.246 175.800 -0.223 0.000 1.090 196 F CA 0.352 58.237 58.000 -0.192 0.000 1.293 196 F CB -0.265 38.678 39.000 -0.096 0.000 1.013 196 F HN 0.023 nan 8.300 nan 0.000 0.486 197 K N 0.651 120.965 120.400 -0.142 0.000 2.057 197 K HA -0.109 4.212 4.320 0.002 0.000 0.207 197 K C 2.124 178.418 176.600 -0.510 0.000 1.049 197 K CA 0.966 57.130 56.287 -0.206 0.000 0.931 197 K CB -0.901 31.432 32.500 -0.279 0.000 0.714 197 K HN 0.171 nan 8.250 nan 0.000 0.440 198 V N 1.410 120.759 119.914 -0.941 0.000 2.295 198 V HA -0.244 3.877 4.120 0.002 0.000 0.246 198 V C 2.500 178.290 176.094 -0.507 0.000 1.049 198 V CA 1.692 63.283 62.300 -1.181 0.000 1.024 198 V CB -0.473 30.806 31.823 -0.907 0.000 0.648 198 V HN 0.300 nan 8.190 nan 0.000 0.447 199 R N -0.101 120.233 120.500 -0.277 0.000 2.083 199 R HA -0.204 4.137 4.340 0.002 0.000 0.237 199 R C 2.314 178.568 176.300 -0.078 0.000 1.137 199 R CA 1.901 57.929 56.100 -0.120 0.000 0.951 199 R CB -0.348 29.928 30.300 -0.039 0.000 0.851 199 R HN 0.617 nan 8.270 nan 0.000 0.434 200 E N 0.145 120.308 120.200 -0.061 0.000 2.265 200 E HA -0.141 4.210 4.350 0.002 0.000 0.196 200 E C 1.886 178.502 176.600 0.027 0.000 0.996 200 E CA 1.357 57.758 56.400 0.001 0.000 0.832 200 E CB 0.032 29.755 29.700 0.038 0.000 0.756 200 E HN 0.339 nan 8.360 nan 0.000 0.491 201 S N -0.842 114.866 115.700 0.013 0.000 2.515 201 S HA 0.026 4.497 4.470 0.002 0.000 0.231 201 S C 1.736 176.379 174.600 0.072 0.000 0.987 201 S CA 0.697 58.955 58.200 0.097 0.000 0.936 201 S CB 0.189 63.528 63.200 0.231 0.000 0.766 201 S HN 0.384 nan 8.310 nan 0.000 0.528 202 G N 0.359 109.184 108.800 0.042 0.000 2.199 202 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 202 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 202 G C 1.009 175.969 174.900 0.100 0.000 0.982 202 G CA 0.462 45.620 45.100 0.098 0.000 0.632 202 G HN 0.599 nan 8.290 nan 0.000 0.529 203 S N -0.176 115.521 115.700 -0.006 0.000 2.442 203 S HA 0.112 4.583 4.470 0.002 0.000 0.236 203 S C 1.947 176.544 174.600 -0.004 0.000 1.007 203 S CA 1.212 59.389 58.200 -0.039 0.000 0.965 203 S CB -0.107 63.073 63.200 -0.033 0.000 0.773 203 S HN 0.515 nan 8.310 nan 0.000 0.504 204 L N 0.745 121.963 121.223 -0.009 0.000 2.640 204 L HA 0.223 4.564 4.340 0.002 0.000 0.230 204 L C 0.295 177.139 176.870 -0.043 0.000 1.123 204 L CA -0.106 54.714 54.840 -0.033 0.000 0.900 204 L CB 0.159 42.197 42.059 -0.034 0.000 1.146 204 L HN 0.077 nan 8.230 nan 0.000 0.484 205 S N 0.214 115.928 115.700 0.024 0.000 2.646 205 S HA 0.247 4.718 4.470 0.002 0.000 0.276 205 S C -1.589 172.990 174.600 -0.035 0.000 1.222 205 S CA -0.984 57.213 58.200 -0.005 0.000 1.014 205 S CB 1.301 64.512 63.200 0.018 0.000 0.991 205 S HN -0.087 nan 8.310 nan 0.000 0.533 206 P HA -0.106 nan 4.420 nan 0.000 0.222 206 P C 1.256 178.481 177.300 -0.124 0.000 1.147 206 P CA 0.661 63.705 63.100 -0.093 0.000 0.790 206 P CB 0.019 31.667 31.700 -0.086 0.000 0.780 207 E N -0.528 119.555 120.200 -0.195 0.000 2.478 207 E HA -0.138 4.213 4.350 0.002 0.000 0.198 207 E C -0.069 176.280 176.600 -0.418 0.000 1.046 207 E CA 0.734 56.948 56.400 -0.310 0.000 0.870 207 E CB -0.743 28.730 29.700 -0.378 0.000 0.818 207 E HN 0.401 nan 8.360 nan 0.000 0.527 208 H N -0.484 118.549 119.070 -0.061 0.000 2.651 208 H HA 0.540 5.097 4.556 0.001 0.000 0.353 208 H C 0.538 175.818 175.328 -0.081 0.000 1.178 208 H CA -0.494 55.514 56.048 -0.067 0.000 1.224 208 H CB 1.599 31.330 29.762 -0.052 0.000 1.702 208 H HN 0.138 nan 8.280 nan 0.000 0.550 209 G N 0.760 109.590 108.800 0.050 0.000 2.716 209 G HA2 0.139 4.100 3.960 0.002 0.000 0.251 209 G HA3 0.139 4.100 3.960 0.002 0.000 0.251 209 G C -2.331 172.551 174.900 -0.029 0.000 1.224 209 G CA -0.926 44.160 45.100 -0.022 0.000 0.891 209 G HN 0.378 nan 8.290 nan 0.000 0.561 210 P HA 0.128 nan 4.420 nan 0.000 0.271 210 P C 0.385 177.656 177.300 -0.048 0.000 1.216 210 P CA -0.411 62.640 63.100 -0.082 0.000 0.776 210 P CB 1.052 32.697 31.700 -0.090 0.000 0.881 211 V N 4.499 124.399 119.914 -0.023 0.000 2.814 211 V HA -0.051 4.070 4.120 0.002 0.000 0.307 211 V C -0.057 176.053 176.094 0.026 0.000 1.089 211 V CA 0.434 62.748 62.300 0.024 0.000 1.212 211 V CB 0.547 32.419 31.823 0.083 0.000 0.912 211 V HN 0.194 nan 8.190 nan 0.000 0.497 212 V N 7.336 127.250 119.914 0.001 0.000 2.370 212 V HA 0.423 4.544 4.120 0.002 0.000 0.279 212 V C -0.128 175.990 176.094 0.039 0.000 1.029 212 V CA -0.323 61.963 62.300 -0.022 0.000 0.870 212 V CB 1.591 33.321 31.823 -0.155 0.000 0.984 212 V HN 0.682 nan 8.190 nan 0.000 0.451 213 V N 5.638 125.574 119.914 0.036 0.000 2.555 213 V HA 0.686 4.807 4.120 0.002 0.000 0.302 213 V C -0.506 175.614 176.094 0.043 0.000 1.038 213 V CA -0.603 61.678 62.300 -0.033 0.000 0.887 213 V CB 1.764 33.544 31.823 -0.071 0.000 0.991 213 V HN 1.170 nan 8.190 nan 0.000 0.434 214 H N 1.685 120.723 119.070 -0.054 0.000 3.008 214 H HA 0.865 5.422 4.556 0.002 0.000 0.354 214 H C -0.497 174.787 175.328 -0.073 0.000 1.252 214 H CA -0.388 55.626 56.048 -0.057 0.000 1.117 214 H CB 1.475 31.206 29.762 -0.051 0.000 1.857 214 H HN 0.819 nan 8.280 nan 0.000 0.547 215 C N 0.766 120.061 119.300 -0.008 0.000 3.922 215 C HA 0.755 5.215 4.460 0.002 0.000 0.322 215 C C -0.510 174.513 174.990 0.055 0.000 4.831 215 C CA 0.033 59.007 59.018 -0.073 0.000 1.558 215 C CB 0.904 28.531 27.740 -0.189 0.000 5.557 215 C HN 0.935 nan 8.230 nan 0.000 0.519 216 S N 0.957 116.630 115.700 -0.045 0.000 2.632 216 S HA 0.612 5.083 4.470 0.002 0.000 0.271 216 S C 0.003 174.577 174.600 -0.043 0.000 1.260 216 S CA 0.226 58.410 58.200 -0.026 0.000 1.010 216 S CB 1.082 64.245 63.200 -0.061 0.000 0.965 216 S HN 1.244 nan 8.310 nan 0.000 0.534 217 A N 1.029 123.833 122.820 -0.027 0.000 2.553 217 A HA 0.438 4.759 4.320 0.002 0.000 0.258 217 A C 1.514 179.061 177.584 -0.062 0.000 1.069 217 A CA 0.382 52.394 52.037 -0.040 0.000 0.767 217 A CB -1.503 17.479 19.000 -0.031 0.000 0.997 217 A HN 1.771 nan 8.150 nan 0.000 0.512 218 G N 1.710 110.472 108.800 -0.062 0.000 2.189 218 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 218 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 218 G C 0.528 175.393 174.900 -0.058 0.000 0.975 218 G CA 0.907 45.970 45.100 -0.061 0.000 0.644 218 G HN 1.936 nan 8.290 nan 0.000 0.537 219 I N -3.053 117.467 120.570 -0.083 0.000 3.856 219 I HA 0.595 4.766 4.170 0.002 0.000 0.330 219 I C 1.265 177.291 176.117 -0.152 0.000 1.546 219 I CA 0.193 61.432 61.300 -0.102 0.000 1.132 219 I CB 0.090 38.020 38.000 -0.117 0.000 1.157 219 I HN 1.146 nan 8.210 nan 0.000 0.440 220 G N 2.660 111.383 108.800 -0.128 0.000 2.509 220 G HA2 -0.338 3.623 3.960 0.002 0.000 0.259 220 G HA3 -0.338 3.623 3.960 0.002 0.000 0.259 220 G C 0.532 175.276 174.900 -0.259 0.000 1.169 220 G CA 0.699 45.715 45.100 -0.140 0.000 0.953 220 G HN 0.560 nan 8.290 nan 0.000 0.563 221 R N -2.321 117.963 120.500 -0.361 0.000 1.656 221 R HA -0.257 4.084 4.340 0.002 0.000 0.093 221 R C 2.367 178.572 176.300 -0.159 0.000 0.929 221 R CA 2.360 58.132 56.100 -0.547 0.000 1.941 221 R CB -2.061 27.701 30.300 -0.897 0.000 0.482 221 R HN 0.784 nan 8.270 nan 0.000 0.706 222 S N -0.080 115.548 115.700 -0.120 0.000 2.368 222 S HA -0.090 4.381 4.470 0.002 0.000 0.225 222 S C 1.883 176.512 174.600 0.047 0.000 1.030 222 S CA 1.588 59.771 58.200 -0.028 0.000 0.999 222 S CB -0.374 62.794 63.200 -0.054 0.000 0.844 222 S HN 0.674 nan 8.310 nan 0.000 0.459 223 G N 0.896 109.705 108.800 0.015 0.000 2.422 223 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 223 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 223 G C 1.457 176.402 174.900 0.074 0.000 1.146 223 G CA 1.455 46.574 45.100 0.032 0.000 0.769 223 G HN 0.472 nan 8.290 nan 0.000 0.547 224 T N 0.581 115.209 114.554 0.122 0.000 2.708 224 T HA -0.111 4.239 4.350 0.002 0.000 0.266 224 T C 1.899 176.792 174.700 0.322 0.000 1.037 224 T CA 1.113 63.332 62.100 0.198 0.000 1.146 224 T CB -0.291 68.701 68.868 0.207 0.000 0.865 224 T HN 0.261 nan 8.240 nan 0.000 0.435 225 F N 1.401 121.531 119.950 0.300 0.000 2.069 225 F HA -0.214 4.314 4.527 0.002 0.000 0.298 225 F C 2.440 178.204 175.800 -0.060 0.000 1.113 225 F CA 1.194 59.324 58.000 0.217 0.000 1.214 225 F CB -0.598 38.474 39.000 0.120 0.000 0.978 225 F HN 0.185 nan 8.300 nan 0.000 0.474 226 C N -0.112 119.144 119.300 -0.073 0.000 2.466 226 C HA -0.082 4.379 4.460 0.002 0.000 0.278 226 C C 2.598 177.379 174.990 -0.348 0.000 1.288 226 C CA 0.608 59.280 59.018 -0.576 0.000 1.722 226 C CB -1.420 25.736 27.740 -0.973 0.000 2.017 226 C HN 0.636 nan 8.230 nan 0.000 0.488 227 L N 2.177 123.313 121.223 -0.144 0.000 2.017 227 L HA -0.044 4.297 4.340 0.002 0.000 0.208 227 L C 2.620 179.455 176.870 -0.059 0.000 1.073 227 L CA 2.375 57.182 54.840 -0.055 0.000 0.745 227 L CB -1.039 41.028 42.059 0.013 0.000 0.894 227 L HN 0.269 nan 8.230 nan 0.000 0.432 228 A N -0.660 122.122 122.820 -0.062 0.000 1.865 228 A HA -0.315 4.006 4.320 0.002 0.000 0.217 228 A C 2.113 179.625 177.584 -0.119 0.000 1.191 228 A CA 2.075 54.064 52.037 -0.080 0.000 0.623 228 A CB -1.182 17.794 19.000 -0.041 0.000 0.826 228 A HN 0.607 nan 8.150 nan 0.000 0.444 229 D N -1.343 118.929 120.400 -0.214 0.000 2.104 229 D HA -0.121 4.520 4.640 0.002 0.000 0.194 229 D C 1.951 178.240 176.300 -0.018 0.000 0.994 229 D CA 2.084 55.986 54.000 -0.163 0.000 0.830 229 D CB -0.268 40.386 40.800 -0.243 0.000 0.959 229 D HN 0.333 nan 8.370 nan 0.000 0.452 230 T N -0.944 113.626 114.554 0.027 0.000 2.708 230 T HA -0.155 4.196 4.350 0.002 0.000 0.266 230 T C 2.190 176.904 174.700 0.024 0.000 1.037 230 T CA 1.297 63.441 62.100 0.073 0.000 1.146 230 T CB -0.647 68.291 68.868 0.116 0.000 0.865 230 T HN 0.305 nan 8.240 nan 0.000 0.435 231 C N 1.024 120.322 119.300 -0.003 0.000 2.413 231 C HA -0.024 4.437 4.460 0.002 0.000 0.276 231 C C 2.693 177.677 174.990 -0.010 0.000 1.236 231 C CA 0.553 59.562 59.018 -0.014 0.000 1.735 231 C CB -1.421 26.294 27.740 -0.041 0.000 2.031 231 C HN 0.521 nan 8.230 nan 0.000 0.474 232 L N -0.048 121.170 121.223 -0.007 0.000 2.046 232 L HA -0.163 4.178 4.340 0.002 0.000 0.208 232 L C 2.618 179.492 176.870 0.006 0.000 1.077 232 L CA 1.273 56.119 54.840 0.010 0.000 0.747 232 L CB -0.637 41.447 42.059 0.041 0.000 0.896 232 L HN 0.390 nan 8.230 nan 0.000 0.432 233 L N -0.456 120.770 121.223 0.005 0.000 2.042 233 L HA -0.253 4.088 4.340 0.002 0.000 0.210 233 L C 2.529 179.397 176.870 -0.003 0.000 1.076 233 L CA 1.377 56.216 54.840 -0.002 0.000 0.749 233 L CB -0.323 41.737 42.059 0.002 0.000 0.893 233 L HN 0.308 nan 8.230 nan 0.000 0.432 234 L N -1.197 120.028 121.223 0.002 0.000 2.093 234 L HA -0.233 4.108 4.340 0.002 0.000 0.208 234 L C 2.619 179.487 176.870 -0.002 0.000 1.085 234 L CA 1.141 55.983 54.840 0.002 0.000 0.755 234 L CB -0.316 41.748 42.059 0.009 0.000 0.904 234 L HN 0.307 nan 8.230 nan 0.000 0.435 235 M N -0.766 118.831 119.600 -0.004 0.000 2.213 235 M HA -0.217 4.263 4.480 0.002 0.000 0.263 235 M C 1.533 177.826 176.300 -0.011 0.000 1.062 235 M CA 1.434 56.730 55.300 -0.007 0.000 1.105 235 M CB -0.353 32.243 32.600 -0.006 0.000 1.385 235 M HN 0.136 nan 8.290 nan 0.000 0.417 236 D N 0.297 120.689 120.400 -0.014 0.000 2.277 236 D HA -0.086 4.555 4.640 0.002 0.000 0.208 236 D C 1.829 178.117 176.300 -0.020 0.000 0.962 236 D CA 0.961 54.948 54.000 -0.022 0.000 0.865 236 D CB 0.178 40.961 40.800 -0.029 0.000 0.939 236 D HN 0.380 nan 8.370 nan 0.000 0.510 237 K N -0.525 119.866 120.400 -0.015 0.000 2.308 237 K HA 0.128 4.449 4.320 0.002 0.000 0.197 237 K C 0.731 177.325 176.600 -0.011 0.000 1.049 237 K CA -0.075 56.203 56.287 -0.014 0.000 0.991 237 K CB 0.467 32.959 32.500 -0.013 0.000 0.836 237 K HN -0.214 nan 8.250 nan 0.000 0.500 238 R N 1.333 121.829 120.500 -0.007 0.000 2.539 238 R HA 0.157 4.498 4.340 0.002 0.000 0.275 238 R C 0.704 177.000 176.300 -0.006 0.000 1.077 238 R CA -0.020 56.077 56.100 -0.004 0.000 1.097 238 R CB 0.773 31.073 30.300 -0.000 0.000 1.018 238 R HN 0.084 nan 8.270 nan 0.000 0.483 239 K N 0.577 120.975 120.400 -0.004 0.000 2.103 239 K HA -0.154 4.167 4.320 0.002 0.000 0.207 239 K C 0.126 176.724 176.600 -0.003 0.000 1.048 239 K CA 1.262 57.546 56.287 -0.005 0.000 0.930 239 K CB 0.097 32.595 32.500 -0.003 0.000 0.716 239 K HN 0.441 nan 8.250 nan 0.000 0.444 240 D N -0.356 120.044 120.400 -0.000 0.000 2.462 240 D HA 0.144 4.785 4.640 0.002 0.000 0.249 240 D C -2.210 174.091 176.300 0.002 0.000 1.117 240 D CA -2.514 51.487 54.000 0.002 0.000 0.900 240 D CB 1.497 42.299 40.800 0.004 0.000 1.039 240 D HN -0.179 nan 8.370 nan 0.000 0.516 241 P HA -0.107 nan 4.420 nan 0.000 0.220 241 P C 1.295 178.597 177.300 0.003 0.000 1.148 241 P CA 0.760 63.860 63.100 -0.001 0.000 0.803 241 P CB 0.187 31.885 31.700 -0.004 0.000 0.782 242 S N -0.671 115.033 115.700 0.007 0.000 2.515 242 S HA -0.090 4.381 4.470 0.002 0.000 0.231 242 S C 1.929 176.538 174.600 0.015 0.000 0.987 242 S CA 1.099 59.307 58.200 0.013 0.000 0.936 242 S CB -1.383 61.827 63.200 0.016 0.000 0.766 242 S HN 0.242 nan 8.310 nan 0.000 0.528 243 S N 0.651 116.358 115.700 0.011 0.000 2.522 243 S HA 0.133 4.604 4.470 0.002 0.000 0.227 243 S C 0.557 175.164 174.600 0.012 0.000 0.986 243 S CA -0.064 58.144 58.200 0.013 0.000 0.929 243 S CB -0.656 62.551 63.200 0.012 0.000 0.769 243 S HN 0.307 nan 8.310 nan 0.000 0.529 244 V N 3.333 123.250 119.914 0.006 0.000 2.446 244 V HA 0.251 4.372 4.120 0.002 0.000 0.276 244 V C -0.081 176.008 176.094 -0.008 0.000 1.030 244 V CA -0.163 62.137 62.300 0.000 0.000 1.033 244 V CB 0.675 32.494 31.823 -0.007 0.000 0.993 244 V HN 0.390 nan 8.190 nan 0.000 0.477 245 D N 4.837 125.235 120.400 -0.003 0.000 2.441 245 D HA 0.326 4.967 4.640 0.002 0.000 0.231 245 D C 0.980 177.265 176.300 -0.026 0.000 1.073 245 D CA -0.424 53.573 54.000 -0.005 0.000 0.850 245 D CB 1.325 42.139 40.800 0.024 0.000 1.062 245 D HN 0.399 nan 8.370 nan 0.000 0.524 246 I N 3.132 123.638 120.570 -0.107 0.000 2.248 246 I HA -0.315 3.856 4.170 0.002 0.000 0.248 246 I C 2.206 178.309 176.117 -0.023 0.000 1.107 246 I CA 1.074 62.295 61.300 -0.132 0.000 1.373 246 I CB -0.059 37.720 38.000 -0.368 0.000 1.055 246 I HN 0.287 nan 8.210 nan 0.000 0.418 247 K N 0.873 121.290 120.400 0.028 0.000 2.057 247 K HA -0.207 4.114 4.320 0.002 0.000 0.207 247 K C 2.193 178.846 176.600 0.089 0.000 1.049 247 K CA 1.259 57.612 56.287 0.111 0.000 0.931 247 K CB -0.217 32.376 32.500 0.155 0.000 0.714 247 K HN 0.266 nan 8.250 nan 0.000 0.440 248 K N 1.275 121.715 120.400 0.066 0.000 2.057 248 K HA -0.106 4.215 4.320 0.002 0.000 0.206 248 K C 2.014 178.659 176.600 0.075 0.000 1.050 248 K CA 0.974 57.301 56.287 0.066 0.000 0.935 248 K CB 0.089 32.620 32.500 0.052 0.000 0.715 248 K HN -0.080 nan 8.250 nan 0.000 0.439 249 V N 1.814 121.766 119.914 0.063 0.000 2.295 249 V HA -0.259 3.862 4.120 0.002 0.000 0.246 249 V C 2.321 178.476 176.094 0.101 0.000 1.049 249 V CA 1.553 63.898 62.300 0.075 0.000 1.024 249 V CB -0.534 31.316 31.823 0.045 0.000 0.648 249 V HN 0.362 nan 8.190 nan 0.000 0.447 250 L N -0.193 121.088 121.223 0.096 0.000 2.012 250 L HA -0.176 4.165 4.340 0.002 0.000 0.210 250 L C 2.207 179.161 176.870 0.141 0.000 1.073 250 L CA 1.932 56.846 54.840 0.123 0.000 0.748 250 L CB -0.646 41.496 42.059 0.138 0.000 0.891 250 L HN 0.213 nan 8.230 nan 0.000 0.431 251 L N -0.748 120.550 121.223 0.124 0.000 2.083 251 L HA -0.189 4.152 4.340 0.002 0.000 0.209 251 L C 2.554 179.510 176.870 0.144 0.000 1.083 251 L CA 1.326 56.237 54.840 0.118 0.000 0.752 251 L CB -0.513 41.597 42.059 0.085 0.000 0.899 251 L HN 0.357 nan 8.230 nan 0.000 0.433 252 E N 0.570 120.865 120.200 0.158 0.000 2.051 252 E HA -0.234 4.117 4.350 0.002 0.000 0.192 252 E C 2.240 179.045 176.600 0.342 0.000 0.991 252 E CA 1.615 58.144 56.400 0.215 0.000 0.799 252 E CB -0.151 29.672 29.700 0.203 0.000 0.748 252 E HN 0.303 nan 8.360 nan 0.000 0.449 253 M N -0.394 119.392 119.600 0.311 0.000 2.213 253 M HA -0.110 4.371 4.480 0.002 0.000 0.263 253 M C 2.321 178.873 176.300 0.420 0.000 1.062 253 M CA 1.343 56.876 55.300 0.389 0.000 1.105 253 M CB -0.211 32.518 32.600 0.215 0.000 1.385 253 M HN 0.015 nan 8.290 nan 0.000 0.417 254 R N 0.406 121.084 120.500 0.297 0.000 2.285 254 R HA -0.075 4.266 4.340 0.002 0.000 0.213 254 R C 1.757 178.286 176.300 0.382 0.000 1.068 254 R CA 0.805 57.080 56.100 0.291 0.000 1.004 254 R CB 0.003 30.426 30.300 0.205 0.000 0.873 254 R HN 0.350 nan 8.270 nan 0.000 0.467 255 K N -0.890 119.684 120.400 0.291 0.000 2.362 255 K HA -0.098 4.222 4.320 0.002 0.000 0.200 255 K C 0.795 177.518 176.600 0.205 0.000 1.046 255 K CA 1.028 57.427 56.287 0.187 0.000 0.952 255 K CB 0.164 32.541 32.500 -0.204 0.000 0.753 255 K HN 0.174 nan 8.250 nan 0.000 0.466 256 F N -0.274 119.962 119.950 0.476 0.000 2.694 256 F HA 0.233 4.760 4.527 0.001 0.000 0.292 256 F C 0.731 176.650 175.800 0.199 0.000 1.121 256 F CA -0.384 57.820 58.000 0.340 0.000 1.352 256 F CB 0.680 39.790 39.000 0.183 0.000 1.107 256 F HN -0.212 nan 8.300 nan 0.000 0.597 257 R N 0.096 120.763 120.500 0.280 0.000 2.594 257 R HA 0.419 4.759 4.340 0.002 0.000 0.265 257 R C -1.220 174.992 176.300 -0.148 0.000 1.070 257 R CA -0.584 55.395 56.100 -0.203 0.000 0.909 257 R CB 1.447 31.697 30.300 -0.084 0.000 1.243 257 R HN -0.036 nan 8.270 nan 0.000 0.455 258 M N 1.246 120.608 119.600 -0.397 0.000 2.198 258 M HA 0.223 4.704 4.480 0.002 0.000 0.315 258 M C 1.045 177.324 176.300 -0.035 0.000 1.134 258 M CA 1.426 56.665 55.300 -0.103 0.000 1.171 258 M CB 0.809 33.338 32.600 -0.117 0.000 1.413 258 M HN 0.961 nan 8.290 nan 0.000 0.467 259 G N 1.681 110.499 108.800 0.030 0.000 2.246 259 G HA2 -0.217 3.744 3.960 0.002 0.000 0.273 259 G HA3 -0.217 3.744 3.960 0.002 0.000 0.273 259 G C -0.445 174.481 174.900 0.042 0.000 1.055 259 G CA -0.284 44.838 45.100 0.037 0.000 0.851 259 G HN 0.580 nan 8.290 nan 0.000 0.500 260 L N 0.736 122.004 121.223 0.074 0.000 2.290 260 L HA 0.520 4.861 4.340 0.002 0.000 0.284 260 L C 0.824 177.769 176.870 0.125 0.000 1.078 260 L CA -1.185 53.703 54.840 0.079 0.000 0.815 260 L CB 0.782 42.899 42.059 0.098 0.000 1.162 260 L HN 0.230 nan 8.230 nan 0.000 0.435 261 I N 3.206 123.838 120.570 0.104 0.000 7.863 261 I HA -0.217 3.954 4.170 0.002 0.000 0.126 261 I C 0.671 176.912 176.117 0.206 0.000 1.842 261 I CA 0.418 61.808 61.300 0.149 0.000 2.048 261 I CB -1.083 37.062 38.000 0.242 0.000 3.719 261 I HN 0.905 nan 8.210 nan 0.000 0.172 262 Q N 2.146 121.993 119.800 0.078 0.000 2.356 262 Q HA 0.194 4.535 4.340 0.002 0.000 0.205 262 Q C 1.029 177.024 176.000 -0.009 0.000 0.901 262 Q CA 1.135 57.001 55.803 0.105 0.000 0.938 262 Q CB 1.267 30.025 28.738 0.034 0.000 1.081 262 Q HN 0.908 nan 8.270 nan 0.000 0.517 263 T N -5.595 108.758 114.554 -0.335 0.000 2.843 263 T HA 0.637 4.988 4.350 0.002 0.000 0.302 263 T C 0.755 174.851 174.700 -1.006 0.000 1.232 263 T CA -0.213 61.536 62.100 -0.584 0.000 1.009 263 T CB 1.347 70.083 68.868 -0.221 0.000 1.254 263 T HN -0.128 nan 8.240 nan 0.000 0.504 264 A N 0.544 122.899 122.820 -0.775 0.000 1.940 264 A HA -0.032 4.288 4.320 0.002 0.000 0.219 264 A C 1.804 179.222 177.584 -0.277 0.000 1.176 264 A CA 2.210 54.021 52.037 -0.377 0.000 0.631 264 A CB -1.309 17.689 19.000 -0.002 0.000 0.814 264 A HN 0.937 nan 8.150 nan 0.000 0.446 265 D N -0.900 119.352 120.400 -0.247 0.000 2.144 265 D HA -0.126 4.515 4.640 0.002 0.000 0.199 265 D C 2.250 178.456 176.300 -0.157 0.000 0.984 265 D CA 1.292 55.159 54.000 -0.221 0.000 0.834 265 D CB -0.102 40.614 40.800 -0.141 0.000 0.955 265 D HN 0.584 nan 8.370 nan 0.000 0.465 266 Q N -0.568 119.162 119.800 -0.117 0.000 2.119 266 Q HA -0.107 4.233 4.340 0.002 0.000 0.201 266 Q C 2.028 178.061 176.000 0.054 0.000 0.972 266 Q CA 0.506 56.320 55.803 0.019 0.000 0.847 266 Q CB -0.019 28.726 28.738 0.012 0.000 0.903 266 Q HN 0.265 nan 8.270 nan 0.000 0.433 267 L N 0.918 122.126 121.223 -0.026 0.000 2.017 267 L HA -0.195 4.146 4.340 0.002 0.000 0.208 267 L C 2.387 179.294 176.870 0.061 0.000 1.073 267 L CA 1.797 56.726 54.840 0.148 0.000 0.745 267 L CB -0.411 41.830 42.059 0.303 0.000 0.894 267 L HN 0.040 nan 8.230 nan 0.000 0.432 268 R N -1.425 118.811 120.500 -0.440 0.000 2.083 268 R HA -0.268 4.073 4.340 0.002 0.000 0.237 268 R C 2.379 178.593 176.300 -0.143 0.000 1.137 268 R CA 2.176 57.742 56.100 -0.890 0.000 0.951 268 R CB -0.668 28.780 30.300 -1.420 0.000 0.851 268 R HN 0.433 nan 8.270 nan 0.000 0.434 269 F N 1.156 120.991 119.950 -0.191 0.000 2.171 269 F HA -0.154 4.374 4.527 0.002 0.000 0.300 269 F C 2.189 177.968 175.800 -0.034 0.000 1.090 269 F CA 1.778 59.706 58.000 -0.120 0.000 1.293 269 F CB -0.276 38.621 39.000 -0.171 0.000 1.013 269 F HN -0.015 nan 8.300 nan 0.000 0.486 270 S N -0.596 115.114 115.700 0.016 0.000 2.368 270 S HA -0.211 4.260 4.470 0.002 0.000 0.225 270 S C 1.792 176.378 174.600 -0.023 0.000 1.030 270 S CA 1.386 59.569 58.200 -0.027 0.000 0.999 270 S CB -0.746 62.524 63.200 0.115 0.000 0.844 270 S HN 0.462 nan 8.310 nan 0.000 0.459 271 Y N 1.653 121.943 120.300 -0.016 0.000 2.128 271 Y HA -0.083 4.468 4.550 0.001 0.000 0.284 271 Y C 2.243 178.016 175.900 -0.211 0.000 1.154 271 Y CA 0.964 59.088 58.100 0.040 0.000 1.149 271 Y CB -0.521 38.174 38.460 0.392 0.000 0.976 271 Y HN 0.156 nan 8.280 nan 0.000 0.505 272 L N -1.056 120.070 121.223 -0.162 0.000 2.042 272 L HA -0.312 4.029 4.340 0.002 0.000 0.210 272 L C 2.541 179.176 176.870 -0.390 0.000 1.076 272 L CA 1.395 55.982 54.840 -0.421 0.000 0.749 272 L CB -0.668 41.186 42.059 -0.341 0.000 0.893 272 L HN 0.304 nan 8.230 nan 0.000 0.432 273 A N -0.959 121.563 122.820 -0.497 0.000 1.902 273 A HA -0.151 4.170 4.320 0.002 0.000 0.217 273 A C 2.194 179.658 177.584 -0.200 0.000 1.181 273 A CA 1.695 53.496 52.037 -0.393 0.000 0.623 273 A CB -0.692 18.047 19.000 -0.435 0.000 0.818 273 A HN 0.267 nan 8.150 nan 0.000 0.443 274 V N 0.028 119.843 119.914 -0.165 0.000 2.358 274 V HA -0.239 3.882 4.120 0.002 0.000 0.246 274 V C 2.404 178.451 176.094 -0.078 0.000 1.047 274 V CA 1.927 64.168 62.300 -0.098 0.000 1.035 274 V CB -0.676 31.084 31.823 -0.104 0.000 0.658 274 V HN 0.558 nan 8.190 nan 0.000 0.452 275 I N -0.297 120.204 120.570 -0.116 0.000 2.142 275 I HA -0.197 3.974 4.170 0.002 0.000 0.240 275 I C 2.677 178.754 176.117 -0.067 0.000 1.078 275 I CA 1.469 62.709 61.300 -0.100 0.000 1.343 275 I CB -0.399 37.489 38.000 -0.187 0.000 1.046 275 I HN 0.279 nan 8.210 nan 0.000 0.405 276 E N 0.738 120.881 120.200 -0.095 0.000 2.072 276 E HA -0.140 4.211 4.350 0.002 0.000 0.191 276 E C 2.289 178.924 176.600 0.059 0.000 0.985 276 E CA 1.379 57.758 56.400 -0.035 0.000 0.801 276 E CB -0.572 29.080 29.700 -0.080 0.000 0.750 276 E HN 0.571 nan 8.360 nan 0.000 0.452 277 G N 1.287 110.121 108.800 0.056 0.000 2.418 277 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 277 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 277 G C 1.756 176.784 174.900 0.213 0.000 1.158 277 G CA 1.259 46.484 45.100 0.208 0.000 0.771 277 G HN 0.383 nan 8.290 nan 0.000 0.545 278 A N 0.883 123.762 122.820 0.098 0.000 1.902 278 A HA -0.005 4.316 4.320 0.002 0.000 0.217 278 A C 2.290 179.910 177.584 0.060 0.000 1.181 278 A CA 2.004 54.078 52.037 0.062 0.000 0.623 278 A CB -0.381 18.631 19.000 0.021 0.000 0.818 278 A HN 0.376 nan 8.150 nan 0.000 0.443 279 K N -1.579 118.863 120.400 0.069 0.000 2.074 279 K HA -0.166 4.154 4.320 0.002 0.000 0.209 279 K C 1.731 178.388 176.600 0.094 0.000 1.048 279 K CA 1.733 58.058 56.287 0.065 0.000 0.926 279 K CB -0.348 32.189 32.500 0.062 0.000 0.713 279 K HN 0.517 nan 8.250 nan 0.000 0.444 280 F N 0.954 120.908 119.950 0.007 0.000 2.186 280 F HA -0.117 4.411 4.527 0.002 0.000 0.299 280 F C 1.976 177.736 175.800 -0.066 0.000 1.090 280 F CA 0.961 58.959 58.000 -0.003 0.000 1.307 280 F CB -0.031 39.010 39.000 0.069 0.000 1.019 280 F HN -0.081 nan 8.300 nan 0.000 0.489 281 I N 0.068 120.617 120.570 -0.035 0.000 2.400 281 I HA 0.201 4.372 4.170 0.002 0.000 0.248 281 I C 0.795 176.816 176.117 -0.160 0.000 1.109 281 I CA 1.557 62.757 61.300 -0.166 0.000 1.425 281 I CB 0.079 38.041 38.000 -0.063 0.000 1.094 281 I HN 0.137 nan 8.210 nan 0.000 0.425 282 M N 0.000 119.543 119.600 -0.095 0.000 2.572 282 M HA 0.000 4.481 4.480 0.002 0.000 0.227 282 M CA 0.000 nan 55.300 nan 0.000 0.988 282 M CB 0.000 nan 32.600 nan 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411