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 2pnr_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQIERYSRFS PSPLSIKQFL DFGRDNACEK TSYMFLRKEL PVRLANTMRE DATA SEQUENCE VNLLPDNLLN RPSVGLVQSW YMQSFLELLE YENKSPEDPQ VLDNFLQVLI DATA SEQUENCE KVRNRHNDVV PTMAQGVIEY KEKXXXXXXX STNIQYFLDR FYTNRISFRM DATA SEQUENCE LINQHTLLFG GDTNPVHPKH IGSIDPTCNV ADVVKDAYET AKMLCEQYYL DATA SEQUENCE VAPELEVEEF NAKAPDKPIQ VVYVPSHLFH MLFELFKNSM RATVELYEDX DATA SEQUENCE XXXYPAVKTL VTLGKEDLSI KISDLGGGVP LRKIDRLFNY MXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGLPISRL YARYFQGDLK LYSMEGVGTD AVIYLKALSS DATA SEQUENCE ESFERLPVFN KSAWRHYKTX XXADDWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.689 176.600 0.148 0.000 0.988 14 K CA 0.000 56.342 56.287 0.092 0.000 0.838 14 K CB 0.000 32.542 32.500 0.071 0.000 1.064 15 Q N 1.091 121.023 119.800 0.220 0.000 2.045 15 Q HA -0.104 4.306 4.340 0.117 0.000 0.206 15 Q C 1.918 178.226 176.000 0.513 0.000 0.991 15 Q CA 2.375 58.404 55.803 0.376 0.000 0.851 15 Q CB -0.214 28.783 28.738 0.432 0.000 0.911 15 Q HN 0.482 nan 8.270 nan 0.000 0.418 16 I N 0.489 121.272 120.570 0.355 0.000 2.194 16 I HA -0.296 3.944 4.170 0.117 0.000 0.246 16 I C 2.417 178.611 176.117 0.129 0.000 1.093 16 I CA 1.394 62.739 61.300 0.076 0.000 1.355 16 I CB -0.321 37.602 38.000 -0.130 0.000 1.046 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 E N 1.034 121.299 120.200 0.108 0.000 2.085 17 E HA -0.267 4.153 4.350 0.117 0.000 0.194 17 E C 2.343 178.973 176.600 0.049 0.000 0.994 17 E CA 1.305 57.749 56.400 0.074 0.000 0.801 17 E CB -0.093 29.635 29.700 0.047 0.000 0.743 17 E HN 0.226 nan 8.360 nan 0.000 0.453 18 R N -1.017 119.524 120.500 0.068 0.000 2.075 18 R HA -0.154 4.256 4.340 0.117 0.000 0.232 18 R C 1.755 177.958 176.300 -0.161 0.000 1.126 18 R CA 1.495 57.545 56.100 -0.083 0.000 0.963 18 R CB -0.277 30.010 30.300 -0.021 0.000 0.858 18 R HN 0.311 nan 8.270 nan 0.000 0.435 19 Y N 0.428 120.877 120.300 0.249 0.000 2.457 19 Y HA -0.083 4.536 4.550 0.116 0.000 0.292 19 Y C 2.665 178.765 175.900 0.334 0.000 1.125 19 Y CA 1.481 59.872 58.100 0.485 0.000 1.254 19 Y CB 0.203 38.987 38.460 0.540 0.000 1.012 19 Y HN 0.247 nan 8.280 nan 0.000 0.555 20 S N -0.382 115.493 115.700 0.292 0.000 2.461 20 S HA -0.130 4.410 4.470 0.117 0.000 0.228 20 S C 1.881 176.617 174.600 0.227 0.000 1.005 20 S CA 0.622 58.988 58.200 0.276 0.000 0.942 20 S CB -0.238 63.111 63.200 0.248 0.000 0.776 20 S HN 0.344 nan 8.310 nan 0.000 0.514 21 R N -0.129 120.387 120.500 0.026 0.000 2.299 21 R HA 0.338 4.748 4.340 0.117 0.000 0.197 21 R C -0.475 175.771 176.300 -0.089 0.000 0.971 21 R CA -0.077 55.974 56.100 -0.082 0.000 1.030 21 R CB -0.184 29.987 30.300 -0.215 0.000 0.932 21 R HN 0.414 nan 8.270 nan 0.000 0.477 22 F N 0.189 120.181 119.950 0.069 0.000 2.443 22 F HA 0.158 4.754 4.527 0.116 0.000 0.353 22 F C 0.589 176.446 175.800 0.095 0.000 1.101 22 F CA -0.315 57.720 58.000 0.058 0.000 1.226 22 F CB 1.372 40.406 39.000 0.055 0.000 1.140 22 F HN -0.138 nan 8.300 nan 0.000 0.557 23 S N 4.182 120.060 115.700 0.297 0.000 2.480 23 S HA 0.340 4.880 4.470 0.117 0.000 0.286 23 S C -2.301 172.410 174.600 0.186 0.000 1.180 23 S CA -1.383 56.939 58.200 0.204 0.000 1.075 23 S CB 1.077 64.362 63.200 0.142 0.000 0.996 23 S HN 0.274 nan 8.310 nan 0.000 0.487 24 P HA 0.024 nan 4.420 nan 0.000 0.263 24 P C -1.012 176.373 177.300 0.143 0.000 1.175 24 P CA 0.222 63.418 63.100 0.161 0.000 0.761 24 P CB 0.312 32.111 31.700 0.165 0.000 0.794 25 S N 4.739 120.528 115.700 0.148 0.000 2.420 25 S HA 0.386 4.926 4.470 0.117 0.000 0.313 25 S C -2.323 172.394 174.600 0.195 0.000 1.079 25 S CA -1.149 57.150 58.200 0.165 0.000 1.104 25 S CB 0.433 63.755 63.200 0.202 0.000 0.969 25 S HN 0.311 nan 8.310 nan 0.000 0.471 26 P HA 0.354 nan 4.420 nan 0.000 0.276 26 P C -0.999 176.442 177.300 0.236 0.000 1.230 26 P CA -0.304 62.919 63.100 0.205 0.000 0.776 26 P CB 0.489 32.290 31.700 0.169 0.000 0.888 27 L N 1.784 123.123 121.223 0.193 0.000 2.346 27 L HA 0.532 4.942 4.340 0.117 0.000 0.274 27 L C 0.637 177.546 176.870 0.066 0.000 1.007 27 L CA -0.691 54.133 54.840 -0.026 0.000 0.818 27 L CB 2.013 43.724 42.059 -0.581 0.000 1.284 27 L HN 0.374 nan 8.230 nan 0.000 0.424 28 S N 1.040 116.617 115.700 -0.206 0.000 2.687 28 S HA 0.481 5.021 4.470 0.117 0.000 0.283 28 S C 1.016 175.536 174.600 -0.133 0.000 1.170 28 S CA -0.805 57.130 58.200 -0.441 0.000 1.008 28 S CB 1.368 63.788 63.200 -1.300 0.000 1.026 28 S HN 0.556 nan 8.310 nan 0.000 0.541 29 I N 0.684 121.129 120.570 -0.208 0.000 2.361 29 I HA -0.137 4.103 4.170 0.117 0.000 0.251 29 I C 2.643 178.706 176.117 -0.091 0.000 1.133 29 I CA 1.165 62.363 61.300 -0.170 0.000 1.413 29 I CB -0.299 37.457 38.000 -0.407 0.000 1.073 29 I HN 0.778 nan 8.210 nan 0.000 0.424 30 K N 0.708 121.003 120.400 -0.174 0.000 2.057 30 K HA -0.185 4.205 4.320 0.117 0.000 0.206 30 K C 2.153 178.706 176.600 -0.079 0.000 1.050 30 K CA 1.259 57.472 56.287 -0.123 0.000 0.935 30 K CB 0.060 32.470 32.500 -0.151 0.000 0.715 30 K HN 0.392 nan 8.250 nan 0.000 0.439 31 Q N -0.541 119.180 119.800 -0.132 0.000 2.050 31 Q HA -0.159 4.251 4.340 0.117 0.000 0.202 31 Q C 2.012 177.988 176.000 -0.040 0.000 0.980 31 Q CA 1.472 57.201 55.803 -0.124 0.000 0.840 31 Q CB -0.183 28.412 28.738 -0.238 0.000 0.898 31 Q HN 0.226 nan 8.270 nan 0.000 0.424 32 F N 0.820 120.741 119.950 -0.047 0.000 2.126 32 F HA -0.219 4.378 4.527 0.116 0.000 0.299 32 F C 2.141 177.957 175.800 0.027 0.000 1.096 32 F CA 1.005 59.006 58.000 0.002 0.000 1.255 32 F CB -0.470 38.513 39.000 -0.028 0.000 0.997 32 F HN 0.100 nan 8.300 nan 0.000 0.479 33 L N -0.119 121.202 121.223 0.163 0.000 2.072 33 L HA -0.131 4.279 4.340 0.117 0.000 0.205 33 L C 1.925 178.828 176.870 0.054 0.000 1.079 33 L CA 1.821 56.696 54.840 0.059 0.000 0.752 33 L CB -0.896 41.153 42.059 -0.017 0.000 0.906 33 L HN -0.054 nan 8.230 nan 0.000 0.436 34 D N -0.641 119.792 120.400 0.055 0.000 2.077 34 D HA -0.241 4.469 4.640 0.117 0.000 0.196 34 D C 2.027 178.368 176.300 0.068 0.000 0.986 34 D CA 1.767 55.790 54.000 0.039 0.000 0.829 34 D CB -0.500 40.316 40.800 0.026 0.000 0.983 34 D HN 0.390 nan 8.370 nan 0.000 0.453 35 F N 1.705 121.647 119.950 -0.014 0.000 2.091 35 F HA -0.145 4.452 4.527 0.116 0.000 0.299 35 F C 2.107 177.929 175.800 0.037 0.000 1.103 35 F CA 2.224 60.227 58.000 0.005 0.000 1.228 35 F CB -0.416 38.580 39.000 -0.007 0.000 0.984 35 F HN -0.021 nan 8.300 nan 0.000 0.477 36 G N -0.630 108.211 108.800 0.070 0.000 2.920 36 G HA2 -0.056 3.974 3.960 0.117 0.000 0.208 36 G HA3 -0.056 3.974 3.960 0.117 0.000 0.208 36 G C 1.587 176.415 174.900 -0.121 0.000 1.159 36 G CA 0.263 45.311 45.100 -0.086 0.000 0.784 36 G HN 0.408 nan 8.290 nan 0.000 0.535 37 R N -0.852 119.590 120.500 -0.096 0.000 2.191 37 R HA 0.110 4.520 4.340 0.117 0.000 0.196 37 R C 1.359 177.605 176.300 -0.090 0.000 0.991 37 R CA 0.711 56.765 56.100 -0.076 0.000 1.075 37 R CB 0.246 30.519 30.300 -0.045 0.000 1.040 37 R HN 0.201 nan 8.270 nan 0.000 0.526 38 D N -0.251 120.085 120.400 -0.108 0.000 2.735 38 D HA -0.006 4.704 4.640 0.117 0.000 0.267 38 D C 1.183 177.395 176.300 -0.147 0.000 1.081 38 D CA 0.710 54.651 54.000 -0.097 0.000 0.980 38 D CB -0.157 40.605 40.800 -0.064 0.000 1.129 38 D HN 0.118 nan 8.370 nan 0.000 0.459 39 N N -0.022 118.537 118.700 -0.234 0.000 2.030 39 N HA -0.139 4.671 4.740 0.117 0.000 0.194 39 N C 0.414 175.703 175.510 -0.368 0.000 1.074 39 N CA 1.988 54.850 53.050 -0.314 0.000 0.860 39 N CB -0.077 38.138 38.487 -0.453 0.000 1.055 39 N HN 0.184 nan 8.380 nan 0.000 0.429 40 A N -0.584 121.811 122.820 -0.708 0.000 2.869 40 A HA -0.188 4.202 4.320 0.117 0.000 0.280 40 A C 0.240 177.827 177.584 0.005 0.000 1.458 40 A CA 0.699 52.545 52.037 -0.319 0.000 0.776 40 A CB -2.620 16.298 19.000 -0.137 0.000 1.028 40 A HN 0.529 nan 8.150 nan 0.000 0.547 41 C N 0.373 119.590 119.300 -0.139 0.000 2.227 41 C HA 0.514 5.044 4.460 0.117 0.000 0.333 41 C C 1.756 176.707 174.990 -0.066 0.000 1.145 41 C CA 0.364 59.378 59.018 -0.007 0.000 1.643 41 C CB -0.759 27.003 27.740 0.038 0.000 2.185 41 C HN 0.865 nan 8.230 nan 0.000 0.497 42 E N 3.720 123.624 120.200 -0.492 0.000 2.160 42 E HA -0.221 4.199 4.350 0.117 0.000 0.195 42 E C 1.868 178.286 176.600 -0.304 0.000 0.991 42 E CA 1.600 57.347 56.400 -1.088 0.000 0.810 42 E CB 0.065 29.149 29.700 -1.027 0.000 0.742 42 E HN 0.800 nan 8.360 nan 0.000 0.466 43 K N -0.332 119.996 120.400 -0.120 0.000 2.026 43 K HA -0.117 4.273 4.320 0.117 0.000 0.208 43 K C 2.245 178.929 176.600 0.140 0.000 1.048 43 K CA 1.865 58.153 56.287 0.003 0.000 0.929 43 K CB -0.187 32.310 32.500 -0.004 0.000 0.713 43 K HN 0.220 nan 8.250 nan 0.000 0.439 44 T N 0.412 115.060 114.554 0.156 0.000 2.643 44 T HA -0.184 4.236 4.350 0.117 0.000 0.264 44 T C 1.979 176.825 174.700 0.243 0.000 1.045 44 T CA 1.746 63.976 62.100 0.216 0.000 1.155 44 T CB -0.540 68.509 68.868 0.302 0.000 0.863 44 T HN 0.256 nan 8.240 nan 0.000 0.420 45 S N 0.400 116.292 115.700 0.320 0.000 2.389 45 S HA -0.266 4.274 4.470 0.117 0.000 0.231 45 S C 1.870 176.698 174.600 0.379 0.000 1.052 45 S CA 1.993 60.401 58.200 0.347 0.000 1.053 45 S CB -0.757 62.786 63.200 0.573 0.000 0.886 45 S HN 0.591 nan 8.310 nan 0.000 0.456 46 Y N 1.765 122.176 120.300 0.185 0.000 2.097 46 Y HA -0.180 4.440 4.550 0.117 0.000 0.282 46 Y C 2.265 178.072 175.900 -0.155 0.000 1.152 46 Y CA 2.369 60.439 58.100 -0.050 0.000 1.136 46 Y CB -0.505 37.856 38.460 -0.164 0.000 0.975 46 Y HN 0.241 nan 8.280 nan 0.000 0.498 47 M N -0.856 118.702 119.600 -0.070 0.000 2.149 47 M HA -0.201 4.349 4.480 0.117 0.000 0.261 47 M C 2.176 178.408 176.300 -0.114 0.000 1.064 47 M CA 1.548 56.751 55.300 -0.163 0.000 1.102 47 M CB -1.713 30.920 32.600 0.055 0.000 1.369 47 M HN 0.465 nan 8.290 nan 0.000 0.408 48 F N 1.265 121.142 119.950 -0.122 0.000 2.074 48 F HA -0.089 4.508 4.527 0.116 0.000 0.293 48 F C 2.141 177.887 175.800 -0.091 0.000 1.116 48 F CA 1.388 59.328 58.000 -0.101 0.000 1.212 48 F CB -0.520 38.420 39.000 -0.099 0.000 0.998 48 F HN -0.040 nan 8.300 nan 0.000 0.471 49 L N 0.704 121.891 121.223 -0.060 0.000 2.131 49 L HA -0.213 4.197 4.340 0.117 0.000 0.210 49 L C 2.522 179.299 176.870 -0.156 0.000 1.092 49 L CA 1.709 56.493 54.840 -0.093 0.000 0.759 49 L CB -0.744 41.430 42.059 0.191 0.000 0.903 49 L HN 0.261 nan 8.230 nan 0.000 0.435 50 R N 0.022 120.339 120.500 -0.305 0.000 2.235 50 R HA -0.112 4.298 4.340 0.117 0.000 0.213 50 R C 1.752 177.886 176.300 -0.277 0.000 1.059 50 R CA 0.932 56.815 56.100 -0.362 0.000 0.997 50 R CB -0.122 29.704 30.300 -0.789 0.000 0.884 50 R HN 0.290 nan 8.270 nan 0.000 0.462 51 K N -0.039 120.190 120.400 -0.285 0.000 2.286 51 K HA 0.028 4.418 4.320 0.117 0.000 0.203 51 K C 1.760 178.236 176.600 -0.206 0.000 1.078 51 K CA 0.491 56.663 56.287 -0.191 0.000 0.957 51 K CB 0.185 32.555 32.500 -0.216 0.000 1.018 51 K HN -0.044 nan 8.250 nan 0.000 0.484 52 E N 1.806 121.761 120.200 -0.408 0.000 2.051 52 E HA -0.108 4.312 4.350 0.117 0.000 0.192 52 E C 1.777 178.267 176.600 -0.184 0.000 0.991 52 E CA 1.287 57.451 56.400 -0.395 0.000 0.799 52 E CB -0.219 28.973 29.700 -0.846 0.000 0.748 52 E HN 0.129 nan 8.360 nan 0.000 0.449 53 L N 0.997 122.100 121.223 -0.201 0.000 1.989 53 L HA -0.124 4.286 4.340 0.117 0.000 0.211 53 L C -0.504 176.280 176.870 -0.144 0.000 1.071 53 L CA 1.856 56.596 54.840 -0.167 0.000 0.749 53 L CB -1.657 40.267 42.059 -0.225 0.000 0.890 53 L HN 0.272 nan 8.230 nan 0.000 0.431 54 P HA -0.109 nan 4.420 nan 0.000 0.225 54 P C 1.775 179.129 177.300 0.091 0.000 1.148 54 P CA 1.131 64.159 63.100 -0.119 0.000 0.779 54 P CB 0.128 31.481 31.700 -0.577 0.000 0.780 55 V N 0.949 120.959 119.914 0.159 0.000 2.323 55 V HA -0.145 4.045 4.120 0.117 0.000 0.244 55 V C 2.860 179.117 176.094 0.273 0.000 1.041 55 V CA 1.633 64.155 62.300 0.371 0.000 1.025 55 V CB -0.909 31.070 31.823 0.260 0.000 0.656 55 V HN 0.073 nan 8.190 nan 0.000 0.451 56 R N -0.286 120.337 120.500 0.205 0.000 2.096 56 R HA -0.071 4.339 4.340 0.117 0.000 0.235 56 R C 2.216 178.708 176.300 0.319 0.000 1.127 56 R CA 1.229 57.500 56.100 0.284 0.000 0.968 56 R CB -0.405 30.128 30.300 0.388 0.000 0.861 56 R HN 0.415 nan 8.270 nan 0.000 0.440 57 L N 0.108 121.441 121.223 0.184 0.000 2.217 57 L HA -0.076 4.334 4.340 0.117 0.000 0.211 57 L C 2.601 179.538 176.870 0.112 0.000 1.107 57 L CA 0.770 55.715 54.840 0.176 0.000 0.783 57 L CB -0.448 41.630 42.059 0.033 0.000 0.919 57 L HN 0.215 nan 8.230 nan 0.000 0.442 58 A N 0.292 123.144 122.820 0.054 0.000 1.855 58 A HA -0.192 4.198 4.320 0.117 0.000 0.215 58 A C 2.048 179.634 177.584 0.003 0.000 1.191 58 A CA 1.587 53.573 52.037 -0.084 0.000 0.613 58 A CB -0.632 18.439 19.000 0.117 0.000 0.829 58 A HN 0.418 nan 8.150 nan 0.000 0.442 59 N N -0.574 118.209 118.700 0.138 0.000 2.205 59 N HA -0.126 4.684 4.740 0.117 0.000 0.186 59 N C 1.508 177.053 175.510 0.059 0.000 1.015 59 N CA 1.836 54.980 53.050 0.156 0.000 0.862 59 N CB -0.221 38.425 38.487 0.265 0.000 0.986 59 N HN 0.473 nan 8.380 nan 0.000 0.429 60 T N 0.946 115.562 114.554 0.104 0.000 2.942 60 T HA 0.068 4.488 4.350 0.117 0.000 0.265 60 T C 1.948 176.627 174.700 -0.035 0.000 1.062 60 T CA 0.491 62.638 62.100 0.078 0.000 1.139 60 T CB 0.089 69.079 68.868 0.204 0.000 0.883 60 T HN 0.160 nan 8.240 nan 0.000 0.468 61 M N 0.248 119.799 119.600 -0.082 0.000 2.319 61 M HA 0.001 4.551 4.480 0.117 0.000 0.265 61 M C 2.293 178.435 176.300 -0.264 0.000 1.068 61 M CA 1.017 56.217 55.300 -0.166 0.000 1.118 61 M CB 0.083 32.591 32.600 -0.152 0.000 1.395 61 M HN -0.056 nan 8.290 nan 0.000 0.435 62 R N 0.297 120.564 120.500 -0.388 0.000 2.066 62 R HA -0.082 4.328 4.340 0.117 0.000 0.232 62 R C 1.845 177.744 176.300 -0.668 0.000 1.131 62 R CA 1.414 57.129 56.100 -0.641 0.000 0.955 62 R CB -0.881 28.618 30.300 -1.335 0.000 0.851 62 R HN 0.532 nan 8.270 nan 0.000 0.432 63 E N 0.429 120.268 120.200 -0.602 0.000 2.051 63 E HA -0.137 4.283 4.350 0.117 0.000 0.192 63 E C 1.960 178.247 176.600 -0.522 0.000 0.991 63 E CA 1.215 57.285 56.400 -0.550 0.000 0.799 63 E CB -0.275 29.413 29.700 -0.019 0.000 0.748 63 E HN 0.037 nan 8.360 nan 0.000 0.449 64 V N 2.147 121.927 119.914 -0.223 0.000 2.453 64 V HA -0.268 3.922 4.120 0.117 0.000 0.252 64 V C 1.744 177.555 176.094 -0.470 0.000 1.068 64 V CA 2.288 64.331 62.300 -0.428 0.000 1.070 64 V CB -0.424 31.272 31.823 -0.211 0.000 0.664 64 V HN 0.223 nan 8.190 nan 0.000 0.461 65 N N -0.626 117.850 118.700 -0.373 0.000 2.461 65 N HA 0.006 4.816 4.740 0.117 0.000 0.188 65 N C 0.986 176.321 175.510 -0.291 0.000 1.134 65 N CA 0.441 53.318 53.050 -0.290 0.000 0.878 65 N CB -0.040 38.315 38.487 -0.219 0.000 0.972 65 N HN 0.399 nan 8.380 nan 0.000 0.456 66 L N 0.353 121.316 121.223 -0.433 0.000 2.700 66 L HA 0.322 4.732 4.340 0.117 0.000 0.234 66 L C -0.408 176.267 176.870 -0.326 0.000 1.156 66 L CA -0.055 54.558 54.840 -0.378 0.000 0.946 66 L CB -0.883 40.831 42.059 -0.575 0.000 1.216 66 L HN 0.140 nan 8.230 nan 0.000 0.493 67 L N 2.390 123.383 121.223 -0.384 0.000 2.380 67 L HA 0.259 4.669 4.340 0.117 0.000 0.273 67 L C -1.585 175.157 176.870 -0.215 0.000 1.138 67 L CA -1.495 53.140 54.840 -0.341 0.000 0.832 67 L CB 0.099 41.848 42.059 -0.518 0.000 1.124 67 L HN 0.014 nan 8.230 nan 0.000 0.454 68 P HA -0.079 nan 4.420 nan 0.000 0.260 68 P C 0.224 177.466 177.300 -0.097 0.000 1.185 68 P CA -0.038 63.005 63.100 -0.096 0.000 0.763 68 P CB 0.673 32.337 31.700 -0.060 0.000 0.776 69 D N 3.444 123.804 120.400 -0.067 0.000 2.191 69 D HA -0.216 4.494 4.640 0.117 0.000 0.195 69 D C 1.269 177.556 176.300 -0.022 0.000 1.003 69 D CA 1.407 55.373 54.000 -0.056 0.000 0.867 69 D CB -0.377 40.400 40.800 -0.037 0.000 0.926 69 D HN 0.469 nan 8.370 nan 0.000 0.450 70 N N -0.752 117.969 118.700 0.036 0.000 2.585 70 N HA -0.140 4.670 4.740 0.117 0.000 0.188 70 N C 1.409 177.035 175.510 0.194 0.000 1.102 70 N CA -0.051 53.069 53.050 0.116 0.000 0.920 70 N CB 0.194 38.783 38.487 0.169 0.000 0.963 70 N HN 0.162 nan 8.380 nan 0.000 0.447 71 L N -0.208 121.024 121.223 0.014 0.000 2.433 71 L HA 0.206 4.616 4.340 0.117 0.000 0.200 71 L C 1.630 178.401 176.870 -0.165 0.000 1.059 71 L CA 0.651 55.399 54.840 -0.154 0.000 0.835 71 L CB -0.249 41.533 42.059 -0.462 0.000 1.076 71 L HN 0.027 nan 8.230 nan 0.000 0.481 72 L N 0.226 121.341 121.223 -0.180 0.000 2.187 72 L HA -0.233 4.177 4.340 0.117 0.000 0.213 72 L C 2.317 179.112 176.870 -0.125 0.000 1.100 72 L CA 1.118 55.847 54.840 -0.184 0.000 0.765 72 L CB -0.432 41.520 42.059 -0.178 0.000 0.904 72 L HN 0.478 nan 8.230 nan 0.000 0.437 73 N N 0.116 118.767 118.700 -0.081 0.000 2.018 73 N HA -0.180 4.630 4.740 0.117 0.000 0.196 73 N C 0.422 175.901 175.510 -0.052 0.000 1.043 73 N CA 0.854 53.874 53.050 -0.049 0.000 0.856 73 N CB -0.051 38.429 38.487 -0.012 0.000 1.042 73 N HN 0.201 nan 8.380 nan 0.000 0.423 74 R N 1.031 121.507 120.500 -0.039 0.000 2.503 74 R HA -0.129 4.281 4.340 0.117 0.000 0.271 74 R C -1.502 174.758 176.300 -0.068 0.000 0.960 74 R CA -0.350 55.729 56.100 -0.035 0.000 1.104 74 R CB -0.725 29.560 30.300 -0.027 0.000 0.879 74 R HN 0.265 nan 8.270 nan 0.000 0.420 75 P HA -0.119 nan 4.420 nan 0.000 0.213 75 P C 1.167 178.396 177.300 -0.117 0.000 1.170 75 P CA 1.356 64.410 63.100 -0.076 0.000 0.898 75 P CB 0.107 31.778 31.700 -0.049 0.000 0.787 76 S N -0.930 114.710 115.700 -0.100 0.000 2.383 76 S HA -0.109 4.431 4.470 0.117 0.000 0.229 76 S C 1.949 176.443 174.600 -0.177 0.000 1.030 76 S CA 1.158 59.283 58.200 -0.126 0.000 1.002 76 S CB -1.119 62.045 63.200 -0.060 0.000 0.829 76 S HN -0.060 nan 8.310 nan 0.000 0.467 77 V N 1.368 121.188 119.914 -0.157 0.000 2.453 77 V HA -0.065 4.125 4.120 0.117 0.000 0.247 77 V C 2.610 178.586 176.094 -0.198 0.000 1.048 77 V CA 1.672 63.863 62.300 -0.183 0.000 1.049 77 V CB -1.460 30.250 31.823 -0.188 0.000 0.672 77 V HN 0.558 nan 8.190 nan 0.000 0.457 78 G N 0.190 108.880 108.800 -0.184 0.000 2.491 78 G HA2 -0.308 3.722 3.960 0.117 0.000 0.218 78 G HA3 -0.308 3.722 3.960 0.117 0.000 0.218 78 G C 1.591 176.332 174.900 -0.266 0.000 1.180 78 G CA 1.297 46.288 45.100 -0.181 0.000 0.774 78 G HN 0.417 nan 8.290 nan 0.000 0.562 79 L N 0.514 121.504 121.223 -0.390 0.000 2.064 79 L HA -0.153 4.257 4.340 0.117 0.000 0.216 79 L C 2.985 179.278 176.870 -0.961 0.000 1.077 79 L CA 1.633 56.013 54.840 -0.767 0.000 0.766 79 L CB -0.406 41.140 42.059 -0.855 0.000 0.890 79 L HN 0.128 nan 8.230 nan 0.000 0.435 80 V N -1.186 118.443 119.914 -0.475 0.000 2.323 80 V HA -0.295 3.895 4.120 0.117 0.000 0.244 80 V C 2.437 178.603 176.094 0.120 0.000 1.041 80 V CA 1.844 64.114 62.300 -0.050 0.000 1.025 80 V CB -0.563 31.293 31.823 0.055 0.000 0.656 80 V HN 0.589 nan 8.190 nan 0.000 0.451 81 Q N 0.566 120.350 119.800 -0.027 0.000 2.135 81 Q HA -0.226 4.184 4.340 0.117 0.000 0.204 81 Q C 2.335 178.393 176.000 0.097 0.000 0.981 81 Q CA 2.267 58.075 55.803 0.008 0.000 0.856 81 Q CB -0.113 28.578 28.738 -0.079 0.000 0.902 81 Q HN 0.822 nan 8.270 nan 0.000 0.425 82 S N -1.102 114.623 115.700 0.041 0.000 2.357 82 S HA -0.129 4.411 4.470 0.117 0.000 0.221 82 S C 1.491 176.263 174.600 0.286 0.000 1.031 82 S CA 0.641 58.903 58.200 0.102 0.000 0.982 82 S CB -0.849 62.356 63.200 0.007 0.000 0.853 82 S HN 0.492 nan 8.310 nan 0.000 0.458 83 W N 1.488 122.873 121.300 0.141 0.000 2.304 83 W HA -0.070 4.659 4.660 0.116 0.000 0.315 83 W C 2.262 178.923 176.519 0.237 0.000 1.233 83 W CA 0.503 57.926 57.345 0.131 0.000 1.261 83 W CB -1.503 27.970 29.460 0.022 0.000 1.150 83 W HN 0.352 nan 8.180 nan 0.000 0.494 84 Y N -0.556 119.994 120.300 0.416 0.000 2.200 84 Y HA -0.277 4.343 4.550 0.116 0.000 0.290 84 Y C 2.623 178.675 175.900 0.253 0.000 1.137 84 Y CA 2.112 60.451 58.100 0.398 0.000 1.163 84 Y CB -1.267 37.374 38.460 0.302 0.000 0.988 84 Y HN -0.128 nan 8.280 nan 0.000 0.518 85 M N 0.432 120.254 119.600 0.371 0.000 2.082 85 M HA -0.288 4.262 4.480 0.117 0.000 0.258 85 M C 2.176 178.644 176.300 0.280 0.000 1.069 85 M CA 1.909 57.377 55.300 0.280 0.000 1.102 85 M CB -0.702 32.018 32.600 0.200 0.000 1.336 85 M HN 0.343 nan 8.290 nan 0.000 0.404 86 Q N -0.732 119.217 119.800 0.249 0.000 2.045 86 Q HA -0.193 4.217 4.340 0.117 0.000 0.206 86 Q C 1.934 178.006 176.000 0.120 0.000 0.991 86 Q CA 2.723 58.637 55.803 0.185 0.000 0.851 86 Q CB -0.190 28.678 28.738 0.217 0.000 0.911 86 Q HN 0.672 nan 8.270 nan 0.000 0.418 87 S N 0.202 115.963 115.700 0.101 0.000 2.368 87 S HA -0.145 4.395 4.470 0.117 0.000 0.225 87 S C 1.453 176.037 174.600 -0.026 0.000 1.030 87 S CA 1.102 59.274 58.200 -0.046 0.000 0.999 87 S CB -0.527 62.531 63.200 -0.237 0.000 0.844 87 S HN 0.467 nan 8.310 nan 0.000 0.459 88 F N 2.417 122.309 119.950 -0.096 0.000 2.091 88 F HA -0.124 4.473 4.527 0.117 0.000 0.299 88 F C 1.803 177.549 175.800 -0.089 0.000 1.103 88 F CA 1.253 59.186 58.000 -0.112 0.000 1.228 88 F CB -0.509 38.469 39.000 -0.038 0.000 0.984 88 F HN 0.103 nan 8.300 nan 0.000 0.477 89 L N -0.163 121.021 121.223 -0.064 0.000 2.007 89 L HA -0.187 4.223 4.340 0.117 0.000 0.205 89 L C 2.457 179.269 176.870 -0.097 0.000 1.073 89 L CA 1.721 56.480 54.840 -0.134 0.000 0.744 89 L CB -0.905 41.166 42.059 0.021 0.000 0.898 89 L HN 0.069 nan 8.230 nan 0.000 0.435 90 E N 0.092 120.280 120.200 -0.020 0.000 2.169 90 E HA -0.281 4.139 4.350 0.117 0.000 0.202 90 E C 2.189 178.840 176.600 0.085 0.000 1.016 90 E CA 1.407 57.828 56.400 0.036 0.000 0.817 90 E CB -0.153 29.556 29.700 0.015 0.000 0.736 90 E HN 0.397 nan 8.360 nan 0.000 0.462 91 L N -0.105 121.093 121.223 -0.042 0.000 2.418 91 L HA -0.084 4.326 4.340 0.117 0.000 0.218 91 L C 1.809 178.672 176.870 -0.012 0.000 1.125 91 L CA -0.027 54.793 54.840 -0.032 0.000 0.835 91 L CB 0.172 42.127 42.059 -0.173 0.000 0.953 91 L HN 0.141 nan 8.230 nan 0.000 0.454 92 L N -0.348 120.782 121.223 -0.155 0.000 2.492 92 L HA -0.043 4.367 4.340 0.117 0.000 0.223 92 L C 2.274 179.118 176.870 -0.043 0.000 1.132 92 L CA 1.129 55.848 54.840 -0.202 0.000 0.850 92 L CB -0.366 41.436 42.059 -0.428 0.000 0.966 92 L HN 0.276 nan 8.230 nan 0.000 0.454 93 E N -1.654 118.570 120.200 0.040 0.000 2.418 93 E HA -0.193 4.227 4.350 0.117 0.000 0.197 93 E C 0.639 177.142 176.600 -0.162 0.000 1.026 93 E CA 0.863 57.221 56.400 -0.069 0.000 0.862 93 E CB -0.232 29.387 29.700 -0.136 0.000 0.799 93 E HN 0.502 nan 8.360 nan 0.000 0.518 94 Y N 1.031 121.311 120.300 -0.033 0.000 2.532 94 Y HA 0.116 4.737 4.550 0.117 0.000 0.283 94 Y C 1.977 177.817 175.900 -0.100 0.000 1.181 94 Y CA -0.223 57.861 58.100 -0.028 0.000 1.256 94 Y CB 0.018 38.446 38.460 -0.053 0.000 1.112 94 Y HN 0.018 nan 8.280 nan 0.000 0.521 95 E N 2.349 122.564 120.200 0.025 0.000 2.065 95 E HA -0.234 4.186 4.350 0.117 0.000 0.201 95 E C 0.403 177.002 176.600 -0.001 0.000 1.016 95 E CA 2.055 58.454 56.400 -0.003 0.000 0.818 95 E CB -0.121 29.585 29.700 0.011 0.000 0.749 95 E HN 0.452 nan 8.360 nan 0.000 0.453 96 N N -0.234 118.469 118.700 0.005 0.000 2.672 96 N HA 0.194 5.004 4.740 0.117 0.000 0.295 96 N C -1.266 174.253 175.510 0.016 0.000 1.924 96 N CA -0.312 52.746 53.050 0.014 0.000 0.851 96 N CB 0.511 39.003 38.487 0.008 0.000 1.281 96 N HN -0.031 nan 8.380 nan 0.000 0.494 97 K N -0.218 120.212 120.400 0.051 0.000 2.118 97 K HA 0.401 4.791 4.320 0.117 0.000 0.254 97 K C -0.431 176.219 176.600 0.084 0.000 0.961 97 K CA -0.778 55.530 56.287 0.035 0.000 0.876 97 K CB 1.708 34.204 32.500 -0.006 0.000 1.077 97 K HN 0.159 nan 8.250 nan 0.000 0.440 98 S N 2.414 118.121 115.700 0.012 0.000 2.452 98 S HA 0.207 4.747 4.470 0.117 0.000 0.284 98 S C -1.477 173.060 174.600 -0.104 0.000 1.171 98 S CA -1.816 56.378 58.200 -0.009 0.000 1.064 98 S CB 0.667 63.855 63.200 -0.019 0.000 0.967 98 S HN 0.404 nan 8.310 nan 0.000 0.484 99 P HA -0.088 nan 4.420 nan 0.000 0.225 99 P C 0.982 178.167 177.300 -0.192 0.000 1.148 99 P CA 0.619 63.509 63.100 -0.351 0.000 0.779 99 P CB 0.243 31.787 31.700 -0.261 0.000 0.780 100 E N 0.843 120.981 120.200 -0.104 0.000 2.097 100 E HA -0.176 4.244 4.350 0.117 0.000 0.196 100 E C 0.528 177.087 176.600 -0.069 0.000 1.000 100 E CA 1.161 57.520 56.400 -0.068 0.000 0.804 100 E CB -0.992 28.684 29.700 -0.041 0.000 0.740 100 E HN 0.373 nan 8.360 nan 0.000 0.454 101 D N 0.799 121.155 120.400 -0.074 0.000 2.336 101 D HA 0.017 4.727 4.640 0.117 0.000 0.249 101 D C -1.473 174.787 176.300 -0.068 0.000 1.213 101 D CA -1.775 52.191 54.000 -0.058 0.000 0.870 101 D CB 1.142 41.915 40.800 -0.046 0.000 1.076 101 D HN -0.144 nan 8.370 nan 0.000 0.483 102 P HA -0.292 nan 4.420 nan 0.000 0.218 102 P C 1.203 178.490 177.300 -0.023 0.000 1.150 102 P CA 1.130 64.205 63.100 -0.041 0.000 0.841 102 P CB 0.392 32.080 31.700 -0.020 0.000 0.784 103 Q N 0.453 120.245 119.800 -0.013 0.000 2.135 103 Q HA -0.103 4.307 4.340 0.117 0.000 0.204 103 Q C 2.139 178.161 176.000 0.037 0.000 0.981 103 Q CA 1.428 57.239 55.803 0.013 0.000 0.856 103 Q CB -1.290 27.453 28.738 0.009 0.000 0.902 103 Q HN 0.055 nan 8.270 nan 0.000 0.425 104 V N 0.084 119.999 119.914 0.003 0.000 2.287 104 V HA -0.262 3.928 4.120 0.117 0.000 0.248 104 V C 2.075 178.224 176.094 0.092 0.000 1.053 104 V CA 1.553 63.883 62.300 0.049 0.000 1.027 104 V CB -0.583 31.190 31.823 -0.082 0.000 0.646 104 V HN 0.304 nan 8.190 nan 0.000 0.447 105 L N -0.044 121.146 121.223 -0.055 0.000 2.131 105 L HA -0.154 4.256 4.340 0.117 0.000 0.210 105 L C 2.017 178.974 176.870 0.144 0.000 1.092 105 L CA 1.833 56.677 54.840 0.006 0.000 0.759 105 L CB -0.937 41.085 42.059 -0.062 0.000 0.903 105 L HN 0.322 nan 8.230 nan 0.000 0.435 106 D N -0.965 119.497 120.400 0.105 0.000 2.123 106 D HA -0.112 4.598 4.640 0.117 0.000 0.200 106 D C 1.982 178.349 176.300 0.112 0.000 0.976 106 D CA 1.048 55.109 54.000 0.102 0.000 0.831 106 D CB -0.141 40.701 40.800 0.069 0.000 0.974 106 D HN 0.417 nan 8.370 nan 0.000 0.469 107 N N -0.576 118.218 118.700 0.157 0.000 2.106 107 N HA -0.121 4.689 4.740 0.117 0.000 0.188 107 N C 1.556 177.164 175.510 0.163 0.000 1.029 107 N CA 0.310 53.472 53.050 0.186 0.000 0.848 107 N CB -0.159 38.497 38.487 0.281 0.000 1.007 107 N HN 0.024 nan 8.380 nan 0.000 0.423 108 F N 2.200 122.159 119.950 0.015 0.000 2.120 108 F HA -0.141 4.456 4.527 0.117 0.000 0.300 108 F C 2.032 177.712 175.800 -0.200 0.000 1.095 108 F CA 0.959 58.783 58.000 -0.293 0.000 1.249 108 F CB -0.436 38.449 39.000 -0.192 0.000 0.995 108 F HN -0.019 nan 8.300 nan 0.000 0.480 109 L N 0.085 121.259 121.223 -0.083 0.000 2.201 109 L HA -0.181 4.229 4.340 0.117 0.000 0.212 109 L C 2.230 179.009 176.870 -0.153 0.000 1.105 109 L CA 1.671 56.435 54.840 -0.126 0.000 0.775 109 L CB -0.662 41.455 42.059 0.097 0.000 0.913 109 L HN 0.218 nan 8.230 nan 0.000 0.440 110 Q N -1.286 118.453 119.800 -0.103 0.000 2.269 110 Q HA -0.061 4.349 4.340 0.117 0.000 0.201 110 Q C 2.134 178.044 176.000 -0.149 0.000 0.946 110 Q CA 1.325 57.077 55.803 -0.085 0.000 0.877 110 Q CB 0.192 28.918 28.738 -0.021 0.000 0.963 110 Q HN 0.512 nan 8.270 nan 0.000 0.472 111 V N 1.177 120.952 119.914 -0.232 0.000 2.358 111 V HA -0.245 3.945 4.120 0.117 0.000 0.246 111 V C 2.265 178.137 176.094 -0.370 0.000 1.047 111 V CA 1.310 63.444 62.300 -0.276 0.000 1.035 111 V CB -0.589 31.030 31.823 -0.340 0.000 0.658 111 V HN 0.312 nan 8.190 nan 0.000 0.452 112 L N -0.384 120.523 121.223 -0.527 0.000 2.012 112 L HA -0.190 4.220 4.340 0.117 0.000 0.210 112 L C 2.435 179.142 176.870 -0.271 0.000 1.073 112 L CA 1.787 56.347 54.840 -0.465 0.000 0.748 112 L CB -0.620 41.118 42.059 -0.535 0.000 0.891 112 L HN 0.254 nan 8.230 nan 0.000 0.431 113 I N -0.216 120.233 120.570 -0.202 0.000 2.335 113 I HA -0.307 3.933 4.170 0.117 0.000 0.251 113 I C 2.646 178.688 176.117 -0.124 0.000 1.129 113 I CA 1.364 62.589 61.300 -0.125 0.000 1.402 113 I CB -0.271 37.678 38.000 -0.084 0.000 1.069 113 I HN 0.246 nan 8.210 nan 0.000 0.424 114 K N 0.517 120.830 120.400 -0.146 0.000 2.116 114 K HA -0.104 4.286 4.320 0.117 0.000 0.203 114 K C 2.089 178.596 176.600 -0.154 0.000 1.052 114 K CA 1.357 57.564 56.287 -0.133 0.000 0.952 114 K CB 0.152 32.581 32.500 -0.118 0.000 0.729 114 K HN 0.326 nan 8.250 nan 0.000 0.446 115 V N -1.137 118.653 119.914 -0.206 0.000 2.591 115 V HA -0.042 4.148 4.120 0.117 0.000 0.249 115 V C 2.183 178.150 176.094 -0.211 0.000 1.053 115 V CA 1.084 63.228 62.300 -0.260 0.000 1.068 115 V CB -0.491 31.083 31.823 -0.414 0.000 0.689 115 V HN 0.223 nan 8.190 nan 0.000 0.462 116 R N 0.853 121.250 120.500 -0.172 0.000 2.096 116 R HA -0.140 4.270 4.340 0.117 0.000 0.235 116 R C 1.999 178.269 176.300 -0.050 0.000 1.127 116 R CA 1.970 58.014 56.100 -0.094 0.000 0.968 116 R CB -0.369 29.886 30.300 -0.076 0.000 0.861 116 R HN 0.634 nan 8.270 nan 0.000 0.440 117 N N 0.274 118.929 118.700 -0.076 0.000 2.290 117 N HA -0.061 4.749 4.740 0.117 0.000 0.179 117 N C 1.750 177.187 175.510 -0.122 0.000 1.016 117 N CA 0.529 53.530 53.050 -0.081 0.000 0.871 117 N CB -0.284 38.146 38.487 -0.094 0.000 0.987 117 N HN 0.188 nan 8.380 nan 0.000 0.431 118 R N 0.275 120.695 120.500 -0.134 0.000 2.105 118 R HA -0.092 4.318 4.340 0.117 0.000 0.239 118 R C 0.190 176.346 176.300 -0.241 0.000 1.135 118 R CA 1.211 57.145 56.100 -0.276 0.000 0.967 118 R CB -0.075 30.136 30.300 -0.149 0.000 0.861 118 R HN 0.373 nan 8.270 nan 0.000 0.442 119 H N -0.480 118.474 119.070 -0.193 0.000 2.490 119 H HA 0.122 4.748 4.556 0.116 0.000 0.285 119 H C -0.656 174.668 175.328 -0.006 0.000 1.127 119 H CA -0.741 55.266 56.048 -0.067 0.000 0.993 119 H CB -0.416 29.292 29.762 -0.090 0.000 1.653 119 H HN 0.316 nan 8.280 nan 0.000 0.557 120 N N -0.684 118.049 118.700 0.054 0.000 2.467 120 N HA 0.004 4.814 4.740 0.117 0.000 0.262 120 N C 0.033 175.586 175.510 0.071 0.000 1.234 120 N CA -0.177 52.900 53.050 0.044 0.000 0.952 120 N CB 1.039 39.531 38.487 0.008 0.000 1.158 120 N HN -0.068 nan 8.380 nan 0.000 0.463 121 D N 0.711 121.144 120.400 0.056 0.000 2.395 121 D HA 0.088 4.798 4.640 0.117 0.000 0.213 121 D C 1.134 177.462 176.300 0.047 0.000 1.110 121 D CA 0.031 54.074 54.000 0.072 0.000 0.835 121 D CB 0.291 41.111 40.800 0.033 0.000 0.965 121 D HN 0.351 nan 8.370 nan 0.000 0.505 122 V N 0.192 120.126 119.914 0.034 0.000 2.515 122 V HA -0.088 4.102 4.120 0.117 0.000 0.250 122 V C 1.252 177.377 176.094 0.052 0.000 1.058 122 V CA 0.974 63.292 62.300 0.029 0.000 1.064 122 V CB 0.144 31.977 31.823 0.017 0.000 0.675 122 V HN -0.017 nan 8.190 nan 0.000 0.461 123 V N 2.870 122.825 119.914 0.068 0.000 2.247 123 V HA 0.258 4.448 4.120 0.117 0.000 0.262 123 V C -2.340 173.841 176.094 0.144 0.000 1.096 123 V CA -1.620 60.736 62.300 0.094 0.000 0.895 123 V CB 0.363 32.236 31.823 0.084 0.000 1.141 123 V HN 0.413 nan 8.190 nan 0.000 0.478 124 P HA 0.160 nan 4.420 nan 0.000 0.263 124 P C 0.693 178.107 177.300 0.191 0.000 1.247 124 P CA 0.434 63.639 63.100 0.173 0.000 0.876 124 P CB 0.709 32.488 31.700 0.131 0.000 0.928 125 T N 1.630 116.334 114.554 0.250 0.000 3.053 125 T HA -0.022 4.398 4.350 0.117 0.000 0.236 125 T C 1.533 176.320 174.700 0.146 0.000 0.996 125 T CA 0.467 62.694 62.100 0.211 0.000 1.185 125 T CB -0.449 68.606 68.868 0.311 0.000 0.892 125 T HN 0.210 nan 8.240 nan 0.000 0.432 126 M N 2.663 122.379 119.600 0.193 0.000 2.082 126 M HA -0.035 4.515 4.480 0.117 0.000 0.258 126 M C 2.253 178.579 176.300 0.045 0.000 1.069 126 M CA 1.904 57.232 55.300 0.047 0.000 1.102 126 M CB -0.975 31.616 32.600 -0.016 0.000 1.336 126 M HN 0.238 nan 8.290 nan 0.000 0.404 127 A N -0.670 122.253 122.820 0.173 0.000 1.865 127 A HA -0.277 4.113 4.320 0.117 0.000 0.217 127 A C 2.109 179.745 177.584 0.086 0.000 1.191 127 A CA 2.262 54.387 52.037 0.145 0.000 0.623 127 A CB -1.159 17.958 19.000 0.195 0.000 0.826 127 A HN 0.696 nan 8.150 nan 0.000 0.444 128 Q N 0.053 119.905 119.800 0.088 0.000 2.291 128 Q HA -0.008 4.402 4.340 0.117 0.000 0.206 128 Q C 1.721 177.743 176.000 0.038 0.000 0.976 128 Q CA 1.923 57.765 55.803 0.065 0.000 0.875 128 Q CB -0.927 27.852 28.738 0.068 0.000 0.927 128 Q HN 0.497 nan 8.270 nan 0.000 0.450 129 G N -0.651 108.155 108.800 0.010 0.000 2.443 129 G HA2 -0.119 3.911 3.960 0.117 0.000 0.219 129 G HA3 -0.119 3.911 3.960 0.117 0.000 0.219 129 G C 1.066 175.951 174.900 -0.026 0.000 1.131 129 G CA 0.884 45.968 45.100 -0.028 0.000 0.775 129 G HN 0.318 nan 8.290 nan 0.000 0.547 130 V N 0.386 120.287 119.914 -0.023 0.000 3.623 130 V HA 0.225 4.415 4.120 0.117 0.000 0.271 130 V C 2.154 178.301 176.094 0.088 0.000 1.248 130 V CA 0.372 62.661 62.300 -0.020 0.000 1.156 130 V CB -0.141 31.657 31.823 -0.043 0.000 0.870 130 V HN 0.361 nan 8.190 nan 0.000 0.453 131 I N -0.068 120.554 120.570 0.086 0.000 2.927 131 I HA -0.020 4.220 4.170 0.117 0.000 0.268 131 I C 2.324 178.501 176.117 0.100 0.000 1.153 131 I CA 0.672 62.029 61.300 0.094 0.000 1.459 131 I CB 0.044 38.087 38.000 0.071 0.000 1.149 131 I HN 0.231 nan 8.210 nan 0.000 0.443 132 E N 0.405 120.660 120.200 0.091 0.000 2.267 132 E HA -0.271 4.149 4.350 0.117 0.000 0.197 132 E C 1.467 178.135 176.600 0.114 0.000 0.998 132 E CA 1.158 57.606 56.400 0.079 0.000 0.830 132 E CB -0.162 29.575 29.700 0.063 0.000 0.751 132 E HN 0.498 nan 8.360 nan 0.000 0.491 133 Y N 1.673 121.964 120.300 -0.015 0.000 2.688 133 Y HA -0.131 4.489 4.550 0.117 0.000 0.311 133 Y C 1.830 177.727 175.900 -0.005 0.000 1.185 133 Y CA 0.517 58.608 58.100 -0.015 0.000 1.336 133 Y CB 0.005 38.455 38.460 -0.017 0.000 1.015 133 Y HN 0.008 nan 8.280 nan 0.000 0.522 134 K N -0.090 120.330 120.400 0.033 0.000 2.442 134 K HA -0.091 4.299 4.320 0.117 0.000 0.198 134 K C -0.303 176.257 176.600 -0.068 0.000 1.042 134 K CA 0.768 57.051 56.287 -0.006 0.000 0.958 134 K CB -0.089 32.421 32.500 0.016 0.000 0.766 134 K HN 0.311 nan 8.250 nan 0.000 0.474 135 E N 1.801 121.936 120.200 -0.108 0.000 2.197 135 E HA 0.297 4.717 4.350 0.117 0.000 0.281 135 E C -1.151 175.285 176.600 -0.274 0.000 0.995 135 E CA -0.724 55.593 56.400 -0.137 0.000 0.808 135 E CB 1.258 30.900 29.700 -0.097 0.000 1.093 135 E HN 0.107 nan 8.360 nan 0.000 0.394 145 T N 0.953 115.547 114.554 0.066 0.000 3.720 145 T HA -0.250 4.170 4.350 0.117 0.000 0.381 145 T C 0.345 175.092 174.700 0.078 0.000 0.763 145 T CA 1.616 63.767 62.100 0.086 0.000 1.957 145 T CB -2.778 66.154 68.868 0.106 0.000 1.767 145 T HN 0.952 nan 8.240 nan 0.000 0.743 146 N N -0.278 118.449 118.700 0.045 0.000 2.280 146 N HA 0.233 5.043 4.740 0.117 0.000 0.192 146 N C 1.224 176.777 175.510 0.071 0.000 1.109 146 N CA 0.007 53.066 53.050 0.015 0.000 0.855 146 N CB -0.069 38.385 38.487 -0.054 0.000 0.974 146 N HN 0.533 nan 8.380 nan 0.000 0.482 147 I N 0.474 121.094 120.570 0.083 0.000 2.439 147 I HA -0.126 4.114 4.170 0.117 0.000 0.251 147 I C 2.584 178.806 176.117 0.174 0.000 1.139 147 I CA 0.816 62.174 61.300 0.096 0.000 1.438 147 I CB -0.595 37.420 38.000 0.025 0.000 1.085 147 I HN 0.290 nan 8.210 nan 0.000 0.427 148 Q N 0.579 120.514 119.800 0.226 0.000 2.061 148 Q HA -0.300 4.110 4.340 0.117 0.000 0.204 148 Q C 2.318 178.500 176.000 0.303 0.000 0.984 148 Q CA 2.043 58.051 55.803 0.343 0.000 0.846 148 Q CB -0.711 28.195 28.738 0.279 0.000 0.902 148 Q HN 0.568 nan 8.270 nan 0.000 0.421 149 Y N 0.115 120.460 120.300 0.075 0.000 2.070 149 Y HA -0.275 4.345 4.550 0.116 0.000 0.280 149 Y C 1.918 177.828 175.900 0.017 0.000 1.148 149 Y CA 2.133 60.222 58.100 -0.018 0.000 1.125 149 Y CB -0.844 37.516 38.460 -0.167 0.000 0.975 149 Y HN 0.311 nan 8.280 nan 0.000 0.492 150 F N 0.506 120.476 119.950 0.033 0.000 2.043 150 F HA -0.296 4.301 4.527 0.118 0.000 0.297 150 F C 2.047 177.764 175.800 -0.138 0.000 1.121 150 F CA 2.166 60.150 58.000 -0.026 0.000 1.199 150 F CB -0.914 38.145 39.000 0.099 0.000 0.968 150 F HN 0.104 nan 8.300 nan 0.000 0.478 151 L N 0.067 121.099 121.223 -0.317 0.000 2.079 151 L HA -0.264 4.146 4.340 0.117 0.000 0.210 151 L C 2.178 178.912 176.870 -0.227 0.000 1.081 151 L CA 1.594 56.103 54.840 -0.552 0.000 0.752 151 L CB -0.911 40.730 42.059 -0.697 0.000 0.896 151 L HN 0.147 nan 8.230 nan 0.000 0.433 152 D N -0.163 120.246 120.400 0.016 0.000 2.178 152 D HA -0.144 4.566 4.640 0.117 0.000 0.201 152 D C 2.354 178.588 176.300 -0.110 0.000 0.980 152 D CA 1.128 55.185 54.000 0.096 0.000 0.842 152 D CB -0.000 40.847 40.800 0.079 0.000 0.948 152 D HN 0.341 nan 8.370 nan 0.000 0.472 153 R N -0.723 119.600 120.500 -0.295 0.000 2.090 153 R HA 0.047 4.457 4.340 0.117 0.000 0.219 153 R C 2.153 178.250 176.300 -0.338 0.000 1.100 153 R CA 0.175 56.087 56.100 -0.314 0.000 0.991 153 R CB -0.448 29.619 30.300 -0.389 0.000 0.893 153 R HN 0.101 nan 8.270 nan 0.000 0.443 154 F N 1.159 120.675 119.950 -0.723 0.000 2.025 154 F HA -0.307 4.290 4.527 0.116 0.000 0.297 154 F C 1.739 177.230 175.800 -0.515 0.000 1.132 154 F CA 1.574 59.092 58.000 -0.804 0.000 1.191 154 F CB -0.475 37.707 39.000 -1.365 0.000 0.963 154 F HN -0.092 nan 8.300 nan 0.000 0.481 155 Y N 0.601 120.718 120.300 -0.306 0.000 2.224 155 Y HA -0.173 4.448 4.550 0.117 0.000 0.289 155 Y C 2.789 178.407 175.900 -0.471 0.000 1.146 155 Y CA 1.687 59.563 58.100 -0.373 0.000 1.182 155 Y CB -1.620 36.778 38.460 -0.104 0.000 0.983 155 Y HN 0.074 nan 8.280 nan 0.000 0.524 156 T N -0.011 114.393 114.554 -0.250 0.000 2.720 156 T HA -0.215 4.205 4.350 0.117 0.000 0.268 156 T C 1.832 176.224 174.700 -0.513 0.000 1.037 156 T CA 1.656 63.544 62.100 -0.355 0.000 1.144 156 T CB -0.413 68.331 68.868 -0.207 0.000 0.864 156 T HN 0.266 nan 8.240 nan 0.000 0.444 157 N N 0.950 119.331 118.700 -0.532 0.000 2.120 157 N HA -0.067 4.743 4.740 0.117 0.000 0.188 157 N C 1.928 176.597 175.510 -1.402 0.000 1.024 157 N CA 0.934 53.535 53.050 -0.749 0.000 0.852 157 N CB -0.073 38.062 38.487 -0.585 0.000 1.003 157 N HN 0.443 nan 8.380 nan 0.000 0.424 158 R N 0.003 119.764 120.500 -1.233 0.000 2.189 158 R HA 0.031 4.441 4.340 0.117 0.000 0.223 158 R C 1.988 177.919 176.300 -0.616 0.000 1.092 158 R CA 0.626 56.107 56.100 -1.031 0.000 0.989 158 R CB -0.429 29.599 30.300 -0.453 0.000 0.876 158 R HN 0.338 nan 8.270 nan 0.000 0.457 159 I N 1.875 122.025 120.570 -0.700 0.000 2.252 159 I HA -0.266 3.974 4.170 0.117 0.000 0.245 159 I C 2.720 178.419 176.117 -0.697 0.000 1.102 159 I CA 1.642 62.473 61.300 -0.781 0.000 1.385 159 I CB -0.261 37.001 38.000 -1.230 0.000 1.064 159 I HN 0.246 nan 8.210 nan 0.000 0.414 160 S N 1.023 116.294 115.700 -0.714 0.000 2.368 160 S HA -0.153 4.387 4.470 0.117 0.000 0.224 160 S C 2.097 176.724 174.600 0.046 0.000 1.029 160 S CA 0.793 58.841 58.200 -0.254 0.000 0.988 160 S CB -1.080 62.099 63.200 -0.035 0.000 0.838 160 S HN 0.410 nan 8.310 nan 0.000 0.462 161 F N 2.089 121.982 119.950 -0.095 0.000 2.043 161 F HA -0.203 4.395 4.527 0.118 0.000 0.297 161 F C 3.158 178.928 175.800 -0.051 0.000 1.118 161 F CA 1.589 59.538 58.000 -0.085 0.000 1.202 161 F CB -0.369 38.531 39.000 -0.166 0.000 0.965 161 F HN 0.170 nan 8.300 nan 0.000 0.482 162 R N -0.196 120.393 120.500 0.149 0.000 2.091 162 R HA -0.242 4.168 4.340 0.117 0.000 0.238 162 R C 2.105 178.478 176.300 0.121 0.000 1.136 162 R CA 1.892 58.051 56.100 0.099 0.000 0.959 162 R CB -0.566 29.775 30.300 0.068 0.000 0.856 162 R HN 0.309 nan 8.270 nan 0.000 0.437 163 M N 1.013 120.691 119.600 0.130 0.000 2.065 163 M HA -0.174 4.376 4.480 0.117 0.000 0.259 163 M C 1.884 178.266 176.300 0.138 0.000 1.069 163 M CA 1.779 57.169 55.300 0.150 0.000 1.110 163 M CB -0.264 32.482 32.600 0.243 0.000 1.328 163 M HN 0.090 nan 8.290 nan 0.000 0.405 164 L N -0.629 120.746 121.223 0.254 0.000 2.046 164 L HA -0.185 4.225 4.340 0.117 0.000 0.208 164 L C 2.428 179.447 176.870 0.248 0.000 1.077 164 L CA 1.277 56.321 54.840 0.339 0.000 0.747 164 L CB -0.697 41.575 42.059 0.355 0.000 0.896 164 L HN 0.392 nan 8.230 nan 0.000 0.432 165 I N -0.364 120.299 120.570 0.154 0.000 2.500 165 I HA -0.196 4.044 4.170 0.117 0.000 0.252 165 I C 2.055 178.242 176.117 0.117 0.000 1.142 165 I CA 0.685 62.040 61.300 0.092 0.000 1.451 165 I CB -0.404 37.589 38.000 -0.011 0.000 1.093 165 I HN 0.343 nan 8.210 nan 0.000 0.430 166 N N 0.750 119.510 118.700 0.101 0.000 2.142 166 N HA -0.165 4.645 4.740 0.117 0.000 0.186 166 N C 1.864 177.423 175.510 0.082 0.000 1.023 166 N CA 1.023 54.120 53.050 0.079 0.000 0.852 166 N CB -0.321 38.205 38.487 0.065 0.000 0.998 166 N HN 0.344 nan 8.380 nan 0.000 0.424 167 Q N 0.590 120.449 119.800 0.098 0.000 2.077 167 Q HA -0.186 4.224 4.340 0.117 0.000 0.206 167 Q C 2.001 178.068 176.000 0.112 0.000 0.989 167 Q CA 1.462 57.321 55.803 0.093 0.000 0.853 167 Q CB -0.807 28.033 28.738 0.170 0.000 0.907 167 Q HN 0.635 nan 8.270 nan 0.000 0.418 168 H N 0.105 119.276 119.070 0.167 0.000 2.293 168 H HA -0.112 4.514 4.556 0.116 0.000 0.300 168 H C 2.156 177.586 175.328 0.169 0.000 1.082 168 H CA 2.800 59.023 56.048 0.292 0.000 1.308 168 H CB 0.055 30.050 29.762 0.388 0.000 1.375 168 H HN 0.408 nan 8.280 nan 0.000 0.495 169 T N -1.087 113.658 114.554 0.318 0.000 2.788 169 T HA -0.144 4.276 4.350 0.117 0.000 0.268 169 T C 2.151 176.879 174.700 0.047 0.000 1.044 169 T CA 1.467 63.685 62.100 0.198 0.000 1.139 169 T CB -0.560 68.380 68.868 0.120 0.000 0.867 169 T HN 0.309 nan 8.240 nan 0.000 0.454 170 L N -0.100 121.117 121.223 -0.010 0.000 2.093 170 L HA 0.113 4.523 4.340 0.117 0.000 0.208 170 L C 2.758 179.531 176.870 -0.162 0.000 1.085 170 L CA 1.003 55.807 54.840 -0.061 0.000 0.755 170 L CB -0.447 41.587 42.059 -0.041 0.000 0.904 170 L HN 0.265 nan 8.230 nan 0.000 0.435 171 L N -1.633 119.378 121.223 -0.353 0.000 2.127 171 L HA -0.084 4.326 4.340 0.117 0.000 0.203 171 L C 1.479 177.923 176.870 -0.711 0.000 1.080 171 L CA 0.999 55.440 54.840 -0.664 0.000 0.768 171 L CB -0.100 41.266 42.059 -1.157 0.000 0.924 171 L HN 0.165 nan 8.230 nan 0.000 0.444 172 F N -1.264 118.646 119.950 -0.066 0.000 2.654 172 F HA 0.309 4.906 4.527 0.117 0.000 0.303 172 F C 1.961 177.777 175.800 0.026 0.000 1.099 172 F CA -0.196 57.772 58.000 -0.054 0.000 1.270 172 F CB -0.816 38.084 39.000 -0.168 0.000 1.024 172 F HN -0.138 nan 8.300 nan 0.000 0.548 173 G N 0.094 108.964 108.800 0.117 0.000 2.471 173 G HA2 0.198 4.228 3.960 0.117 0.000 0.219 173 G HA3 0.198 4.228 3.960 0.117 0.000 0.219 173 G C 1.728 176.673 174.900 0.075 0.000 1.125 173 G CA 0.612 45.776 45.100 0.106 0.000 0.775 173 G HN 0.623 nan 8.290 nan 0.000 0.548 174 G N 0.021 108.855 108.800 0.057 0.000 2.143 174 G HA2 -0.279 3.751 3.960 0.117 0.000 0.249 174 G HA3 -0.279 3.751 3.960 0.117 0.000 0.249 174 G C 0.092 175.002 174.900 0.017 0.000 0.981 174 G CA 0.371 45.495 45.100 0.042 0.000 0.665 174 G HN 0.710 nan 8.290 nan 0.000 0.528 175 D N 1.287 121.689 120.400 0.004 0.000 2.342 175 D HA 0.395 5.105 4.640 0.117 0.000 0.260 175 D C 1.864 178.153 176.300 -0.018 0.000 1.278 175 D CA 0.596 54.590 54.000 -0.011 0.000 0.910 175 D CB 0.461 41.248 40.800 -0.022 0.000 1.079 175 D HN 0.308 nan 8.370 nan 0.000 0.496 176 T N 0.650 115.195 114.554 -0.016 0.000 3.215 176 T HA 0.037 4.457 4.350 0.117 0.000 0.254 176 T C 0.572 175.256 174.700 -0.028 0.000 1.149 176 T CA -0.160 61.929 62.100 -0.018 0.000 1.042 176 T CB -0.096 68.765 68.868 -0.012 0.000 0.966 176 T HN 0.273 nan 8.240 nan 0.000 0.534 177 N N 2.188 120.866 118.700 -0.037 0.000 2.703 177 N HA 0.282 5.092 4.740 0.117 0.000 0.283 177 N C -3.046 172.423 175.510 -0.070 0.000 1.851 177 N CA -0.887 52.133 53.050 -0.050 0.000 0.826 177 N CB 1.418 39.876 38.487 -0.049 0.000 1.239 177 N HN 0.281 nan 8.380 nan 0.000 0.495 178 P HA -0.000 nan 4.420 nan 0.000 0.265 178 P C 1.410 178.622 177.300 -0.146 0.000 1.187 178 P CA -0.204 62.842 63.100 -0.091 0.000 0.766 178 P CB 1.351 33.012 31.700 -0.066 0.000 0.820 179 V N 1.662 121.449 119.914 -0.212 0.000 2.427 179 V HA -0.154 4.036 4.120 0.117 0.000 0.248 179 V C 0.813 176.551 176.094 -0.593 0.000 1.051 179 V CA 1.681 63.753 62.300 -0.380 0.000 1.048 179 V CB -0.988 30.578 31.823 -0.429 0.000 0.666 179 V HN 0.574 nan 8.190 nan 0.000 0.456 180 H N -0.644 118.279 119.070 -0.244 0.000 2.866 180 H HA 0.296 4.922 4.556 0.118 0.000 0.287 180 H C -1.892 173.335 175.328 -0.168 0.000 1.106 180 H CA -1.992 53.865 56.048 -0.317 0.000 1.396 180 H CB 1.589 30.839 29.762 -0.853 0.000 1.469 180 H HN 0.189 nan 8.280 nan 0.000 0.500 181 P HA -0.071 nan 4.420 nan 0.000 0.219 181 P C 1.132 178.463 177.300 0.053 0.000 1.150 181 P CA 0.802 63.911 63.100 0.015 0.000 0.814 181 P CB 0.642 32.339 31.700 -0.004 0.000 0.787 182 K N -1.953 118.502 120.400 0.092 0.000 2.487 182 K HA 0.058 4.448 4.320 0.117 0.000 0.192 182 K C 0.337 177.021 176.600 0.140 0.000 1.027 182 K CA 0.150 56.492 56.287 0.091 0.000 1.054 182 K CB -0.957 31.588 32.500 0.076 0.000 0.824 182 K HN 0.280 nan 8.250 nan 0.000 0.510 183 H N -0.141 118.923 119.070 -0.010 0.000 2.615 183 H HA 0.189 4.815 4.556 0.117 0.000 0.363 183 H C -0.072 175.228 175.328 -0.047 0.000 1.148 183 H CA -0.448 55.578 56.048 -0.037 0.000 1.401 183 H CB 0.616 30.369 29.762 -0.016 0.000 1.461 183 H HN -0.124 nan 8.280 nan 0.000 0.588 184 I N 3.231 123.800 120.570 -0.002 0.000 2.388 184 I HA 0.207 4.447 4.170 0.117 0.000 0.281 184 I C 1.377 177.475 176.117 -0.032 0.000 1.046 184 I CA 0.332 61.616 61.300 -0.028 0.000 1.187 184 I CB -0.082 37.890 38.000 -0.047 0.000 1.351 184 I HN 0.900 nan 8.210 nan 0.000 0.472 185 G N 5.867 114.651 108.800 -0.025 0.000 2.561 185 G HA2 -0.330 3.700 3.960 0.117 0.000 0.289 185 G HA3 -0.330 3.700 3.960 0.117 0.000 0.289 185 G C 0.684 175.587 174.900 0.006 0.000 1.169 185 G CA 0.570 45.650 45.100 -0.034 0.000 0.980 185 G HN 0.652 nan 8.290 nan 0.000 0.550 186 S N -0.126 115.545 115.700 -0.047 0.000 2.577 186 S HA 0.541 5.081 4.470 0.117 0.000 0.219 186 S C 0.812 175.316 174.600 -0.161 0.000 0.962 186 S CA 0.420 58.593 58.200 -0.046 0.000 0.921 186 S CB 0.115 63.261 63.200 -0.091 0.000 0.789 186 S HN 0.646 nan 8.310 nan 0.000 0.497 187 I N 2.667 123.099 120.570 -0.230 0.000 2.331 187 I HA 0.293 4.533 4.170 0.117 0.000 0.292 187 I C -0.435 175.348 176.117 -0.557 0.000 0.998 187 I CA -0.524 60.564 61.300 -0.354 0.000 1.267 187 I CB 1.115 38.950 38.000 -0.274 0.000 1.386 187 I HN 0.040 nan 8.210 nan 0.000 0.476 188 D N 9.422 129.411 120.400 -0.685 0.000 2.396 188 D HA 0.196 4.906 4.640 0.117 0.000 0.225 188 D C -1.680 174.408 176.300 -0.354 0.000 1.121 188 D CA -2.317 51.183 54.000 -0.833 0.000 0.853 188 D CB 1.577 41.977 40.800 -0.667 0.000 1.043 188 D HN 0.249 nan 8.370 nan 0.000 0.500 189 P HA -0.022 nan 4.420 nan 0.000 0.242 189 P C 0.127 177.369 177.300 -0.097 0.000 1.197 189 P CA 0.537 63.553 63.100 -0.140 0.000 0.765 189 P CB 0.073 31.709 31.700 -0.106 0.000 0.936 190 T N -3.540 110.956 114.554 -0.097 0.000 3.816 190 T HA 0.148 4.568 4.350 0.117 0.000 0.232 190 T C -0.424 174.245 174.700 -0.051 0.000 1.125 190 T CA -0.580 61.485 62.100 -0.057 0.000 1.609 190 T CB -1.545 67.301 68.868 -0.038 0.000 0.805 190 T HN -0.032 nan 8.240 nan 0.000 0.647 191 C N 3.196 122.464 119.300 -0.053 0.000 2.610 191 C HA 0.377 4.907 4.460 0.117 0.000 0.382 191 C C 0.475 175.463 174.990 -0.002 0.000 1.287 191 C CA -0.309 58.692 59.018 -0.027 0.000 1.640 191 C CB -2.162 25.579 27.740 0.002 0.000 2.335 191 C HN 0.749 nan 8.230 nan 0.000 0.577 192 N N 4.632 123.334 118.700 0.004 0.000 2.508 192 N HA 0.142 4.952 4.740 0.117 0.000 0.253 192 N C 1.153 176.682 175.510 0.033 0.000 1.145 192 N CA -0.245 52.812 53.050 0.013 0.000 0.973 192 N CB 0.974 39.469 38.487 0.013 0.000 1.305 192 N HN 0.563 nan 8.380 nan 0.000 0.506 193 V N 1.396 121.328 119.914 0.031 0.000 2.317 193 V HA -0.372 3.818 4.120 0.117 0.000 0.251 193 V C 2.309 178.442 176.094 0.064 0.000 1.065 193 V CA 2.306 64.635 62.300 0.048 0.000 1.049 193 V CB -0.869 30.966 31.823 0.021 0.000 0.651 193 V HN 0.741 nan 8.190 nan 0.000 0.450 194 A N 0.253 123.102 122.820 0.050 0.000 1.892 194 A HA -0.302 4.088 4.320 0.117 0.000 0.218 194 A C 1.976 179.605 177.584 0.076 0.000 1.188 194 A CA 2.301 54.373 52.037 0.057 0.000 0.631 194 A CB -0.733 18.290 19.000 0.038 0.000 0.822 194 A HN 0.573 nan 8.150 nan 0.000 0.447 195 D N -0.316 120.126 120.400 0.070 0.000 2.117 195 D HA -0.094 4.616 4.640 0.117 0.000 0.197 195 D C 1.927 178.303 176.300 0.128 0.000 0.987 195 D CA 1.417 55.467 54.000 0.084 0.000 0.829 195 D CB -0.576 40.263 40.800 0.063 0.000 0.961 195 D HN 0.243 nan 8.370 nan 0.000 0.460 196 V N 0.580 120.578 119.914 0.140 0.000 2.759 196 V HA -0.155 4.035 4.120 0.117 0.000 0.256 196 V C 2.479 178.724 176.094 0.250 0.000 1.080 196 V CA 0.748 63.176 62.300 0.214 0.000 1.101 196 V CB -0.260 31.681 31.823 0.196 0.000 0.698 196 V HN 0.064 nan 8.190 nan 0.000 0.477 197 V N 0.053 120.090 119.914 0.205 0.000 2.283 197 V HA -0.221 3.969 4.120 0.117 0.000 0.243 197 V C 2.437 178.668 176.094 0.227 0.000 1.039 197 V CA 1.963 64.425 62.300 0.270 0.000 1.016 197 V CB -0.580 31.377 31.823 0.224 0.000 0.650 197 V HN 0.533 nan 8.190 nan 0.000 0.449 198 K N -0.100 120.389 120.400 0.148 0.000 2.074 198 K HA -0.230 4.160 4.320 0.117 0.000 0.209 198 K C 1.890 178.602 176.600 0.185 0.000 1.048 198 K CA 1.879 58.245 56.287 0.130 0.000 0.926 198 K CB -0.402 32.160 32.500 0.103 0.000 0.713 198 K HN 0.437 nan 8.250 nan 0.000 0.444 199 D N 0.771 121.309 120.400 0.230 0.000 2.084 199 D HA -0.139 4.571 4.640 0.117 0.000 0.194 199 D C 1.995 178.547 176.300 0.419 0.000 0.990 199 D CA 1.552 55.752 54.000 0.334 0.000 0.826 199 D CB -0.357 40.687 40.800 0.406 0.000 0.971 199 D HN 0.210 nan 8.370 nan 0.000 0.453 200 A N 0.188 123.174 122.820 0.277 0.000 1.917 200 A HA -0.249 4.141 4.320 0.117 0.000 0.219 200 A C 2.245 179.876 177.584 0.077 0.000 1.182 200 A CA 1.731 53.669 52.037 -0.165 0.000 0.633 200 A CB -1.113 17.833 19.000 -0.090 0.000 0.819 200 A HN 0.406 nan 8.150 nan 0.000 0.448 201 Y N 0.321 120.491 120.300 -0.216 0.000 2.163 201 Y HA -0.122 4.501 4.550 0.122 0.000 0.288 201 Y C 2.307 178.081 175.900 -0.211 0.000 1.136 201 Y CA 1.959 59.712 58.100 -0.577 0.000 1.147 201 Y CB -0.186 37.676 38.460 -0.997 0.000 0.987 201 Y HN 0.276 nan 8.280 nan 0.000 0.509 202 E N -0.197 119.905 120.200 -0.163 0.000 2.160 202 E HA -0.212 4.208 4.350 0.117 0.000 0.195 202 E C 2.332 178.863 176.600 -0.115 0.000 0.991 202 E CA 1.825 58.108 56.400 -0.195 0.000 0.810 202 E CB -0.653 29.056 29.700 0.015 0.000 0.742 202 E HN 0.661 nan 8.360 nan 0.000 0.466 203 T N -1.281 113.306 114.554 0.054 0.000 2.942 203 T HA 0.098 4.518 4.350 0.117 0.000 0.265 203 T C 1.980 176.812 174.700 0.221 0.000 1.062 203 T CA 1.251 63.445 62.100 0.156 0.000 1.139 203 T CB 0.030 69.057 68.868 0.265 0.000 0.883 203 T HN 0.091 nan 8.240 nan 0.000 0.468 204 A N 2.098 125.025 122.820 0.179 0.000 1.855 204 A HA 0.014 4.404 4.320 0.117 0.000 0.215 204 A C 2.401 179.924 177.584 -0.101 0.000 1.191 204 A CA 1.939 54.009 52.037 0.055 0.000 0.613 204 A CB -0.883 18.043 19.000 -0.124 0.000 0.829 204 A HN 0.637 nan 8.150 nan 0.000 0.442 205 K N -0.673 119.522 120.400 -0.342 0.000 2.113 205 K HA -0.213 4.177 4.320 0.117 0.000 0.208 205 K C 2.098 178.617 176.600 -0.134 0.000 1.047 205 K CA 1.952 58.023 56.287 -0.360 0.000 0.928 205 K CB -0.273 31.805 32.500 -0.704 0.000 0.716 205 K HN 0.553 nan 8.250 nan 0.000 0.446 206 M N 0.635 120.188 119.600 -0.079 0.000 2.132 206 M HA -0.146 4.404 4.480 0.117 0.000 0.263 206 M C 1.949 178.291 176.300 0.070 0.000 1.065 206 M CA 1.404 56.704 55.300 0.000 0.000 1.122 206 M CB -0.058 32.553 32.600 0.019 0.000 1.365 206 M HN 0.294 nan 8.290 nan 0.000 0.411 207 L N -0.105 121.194 121.223 0.127 0.000 2.201 207 L HA -0.248 4.162 4.340 0.117 0.000 0.212 207 L C 2.686 179.715 176.870 0.265 0.000 1.105 207 L CA 0.910 55.881 54.840 0.218 0.000 0.775 207 L CB -0.331 41.877 42.059 0.249 0.000 0.913 207 L HN 0.610 nan 8.230 nan 0.000 0.440 208 C N 0.211 119.606 119.300 0.159 0.000 2.762 208 C HA -0.171 4.359 4.460 0.117 0.000 0.288 208 C C 2.555 177.692 174.990 0.246 0.000 1.272 208 C CA 1.081 60.224 59.018 0.207 0.000 1.729 208 C CB -0.383 27.398 27.740 0.068 0.000 2.135 208 C HN 0.575 nan 8.230 nan 0.000 0.482 209 E N 0.012 120.288 120.200 0.126 0.000 2.354 209 E HA -0.352 4.068 4.350 0.117 0.000 0.214 209 E C 2.061 178.684 176.600 0.038 0.000 1.072 209 E CA 2.057 58.508 56.400 0.086 0.000 0.855 209 E CB -0.341 29.378 29.700 0.030 0.000 0.742 209 E HN 0.804 nan 8.360 nan 0.000 0.475 210 Q N -1.893 117.912 119.800 0.009 0.000 2.369 210 Q HA -0.122 4.288 4.340 0.117 0.000 0.206 210 Q C 0.397 176.057 176.000 -0.567 0.000 0.963 210 Q CA 1.028 56.681 55.803 -0.249 0.000 0.894 210 Q CB 0.228 28.822 28.738 -0.240 0.000 0.965 210 Q HN 0.463 nan 8.270 nan 0.000 0.475 211 Y N -3.847 116.407 120.300 -0.077 0.000 2.590 211 Y HA 0.169 4.789 4.550 0.117 0.000 0.263 211 Y C -0.057 175.563 175.900 -0.467 0.000 1.069 211 Y CA -0.376 57.565 58.100 -0.265 0.000 1.242 211 Y CB 0.809 39.062 38.460 -0.345 0.000 1.357 211 Y HN 0.042 nan 8.280 nan 0.000 0.556 212 Y N -1.180 119.212 120.300 0.153 0.000 2.540 212 Y HA 0.357 4.978 4.550 0.119 0.000 0.257 212 Y C 0.489 176.452 175.900 0.104 0.000 1.090 212 Y CA -1.083 57.093 58.100 0.127 0.000 1.242 212 Y CB 0.494 39.022 38.460 0.114 0.000 1.325 212 Y HN -0.118 nan 8.280 nan 0.000 0.544 213 L N 0.525 121.855 121.223 0.179 0.000 3.742 213 L HA -0.255 4.155 4.340 0.117 0.000 0.431 213 L C -1.044 175.905 176.870 0.132 0.000 1.220 213 L CA 0.413 55.319 54.840 0.111 0.000 0.863 213 L CB -1.784 40.318 42.059 0.072 0.000 1.751 213 L HN -0.012 nan 8.230 nan 0.000 0.922 214 V N -1.823 118.187 119.914 0.160 0.000 2.539 214 V HA 0.442 4.632 4.120 0.117 0.000 0.246 214 V C -0.137 176.062 176.094 0.175 0.000 1.882 214 V CA -0.337 62.054 62.300 0.153 0.000 0.734 214 V CB 0.823 32.742 31.823 0.159 0.000 1.291 214 V HN 0.490 nan 8.190 nan 0.000 0.525 215 A N 6.548 129.417 122.820 0.081 0.000 2.322 215 A HA 1.082 5.472 4.320 0.117 0.000 0.327 215 A C -2.845 174.746 177.584 0.012 0.000 1.134 215 A CA -1.920 50.098 52.037 -0.032 0.000 0.831 215 A CB 1.441 20.399 19.000 -0.070 0.000 1.288 215 A HN 0.601 nan 8.150 nan 0.000 0.472 216 P HA 0.129 nan 4.420 nan 0.000 0.266 216 P C -0.237 177.122 177.300 0.099 0.000 1.195 216 P CA 0.187 63.286 63.100 -0.002 0.000 0.768 216 P CB 0.410 32.051 31.700 -0.098 0.000 0.838 217 E N 0.789 121.032 120.200 0.073 0.000 2.391 217 E HA 0.232 4.652 4.350 0.117 0.000 0.255 217 E C -0.394 176.154 176.600 -0.086 0.000 1.187 217 E CA -0.537 55.901 56.400 0.062 0.000 0.941 217 E CB 0.413 30.123 29.700 0.017 0.000 1.010 217 E HN 0.249 nan 8.360 nan 0.000 0.458 218 L N 0.859 121.895 121.223 -0.311 0.000 2.313 218 L HA 0.297 4.707 4.340 0.117 0.000 0.283 218 L C -0.872 175.813 176.870 -0.307 0.000 1.013 218 L CA -0.021 54.461 54.840 -0.597 0.000 0.816 218 L CB 1.414 42.578 42.059 -1.492 0.000 1.236 218 L HN 0.396 nan 8.230 nan 0.000 0.419 219 E N 3.853 123.935 120.200 -0.197 0.000 2.176 219 E HA 0.629 5.049 4.350 0.117 0.000 0.267 219 E C -1.498 175.053 176.600 -0.082 0.000 0.893 219 E CA -0.655 55.679 56.400 -0.111 0.000 0.761 219 E CB 2.137 31.796 29.700 -0.068 0.000 1.133 219 E HN 0.483 nan 8.360 nan 0.000 0.409 220 V N 3.051 122.928 119.914 -0.062 0.000 2.823 220 V HA 0.513 4.703 4.120 0.117 0.000 0.312 220 V C -0.468 175.624 176.094 -0.004 0.000 1.072 220 V CA -0.872 61.413 62.300 -0.026 0.000 0.937 220 V CB 2.158 33.966 31.823 -0.024 0.000 1.013 220 V HN 0.592 nan 8.190 nan 0.000 0.430 221 E N 1.966 122.175 120.200 0.015 0.000 2.321 221 E HA 0.503 4.923 4.350 0.117 0.000 0.278 221 E C -1.177 175.458 176.600 0.057 0.000 0.902 221 E CA -0.526 55.894 56.400 0.034 0.000 0.758 221 E CB 2.882 32.600 29.700 0.030 0.000 1.213 221 E HN 0.786 nan 8.360 nan 0.000 0.426 222 E N 1.161 121.406 120.200 0.075 0.000 2.264 222 E HA 0.665 5.085 4.350 0.117 0.000 0.260 222 E C -0.882 175.831 176.600 0.189 0.000 0.961 222 E CA -0.951 55.506 56.400 0.093 0.000 0.834 222 E CB 2.183 31.912 29.700 0.048 0.000 1.230 222 E HN 0.313 nan 8.360 nan 0.000 0.412 223 F N 1.924 121.877 119.950 0.005 0.000 3.152 223 F HA 0.217 4.807 4.527 0.105 0.000 0.367 223 F C -1.202 174.602 175.800 0.007 0.000 1.272 223 F CA -0.776 57.228 58.000 0.006 0.000 1.172 223 F CB 0.973 39.978 39.000 0.008 0.000 1.552 223 F HN 0.253 nan 8.300 nan 0.000 0.616 224 N N 4.686 123.016 118.700 -0.617 0.000 2.555 224 N HA 0.254 5.064 4.740 0.117 0.000 0.244 224 N C 0.935 175.918 175.510 -0.878 0.000 1.114 224 N CA 0.702 53.431 53.050 -0.536 0.000 0.963 224 N CB 1.461 39.776 38.487 -0.286 0.000 1.276 224 N HN 0.823 nan 8.380 nan 0.000 0.510 225 A N 3.745 126.040 122.820 -0.875 0.000 1.986 225 A HA -0.185 4.205 4.320 0.117 0.000 0.220 225 A C 2.046 179.457 177.584 -0.288 0.000 1.171 225 A CA 1.445 53.128 52.037 -0.590 0.000 0.640 225 A CB -0.186 18.760 19.000 -0.090 0.000 0.811 225 A HN 0.632 nan 8.150 nan 0.000 0.451 226 K N -1.389 118.876 120.400 -0.225 0.000 2.365 226 K HA 0.225 4.615 4.320 0.117 0.000 0.199 226 K C 0.149 176.676 176.600 -0.121 0.000 1.045 226 K CA 0.869 57.079 56.287 -0.128 0.000 0.962 226 K CB -0.039 32.403 32.500 -0.097 0.000 0.759 226 K HN 0.544 nan 8.250 nan 0.000 0.469 227 A N -0.050 122.669 122.820 -0.169 0.000 1.959 227 A HA 0.151 4.541 4.320 0.117 0.000 0.239 227 A C -2.260 175.235 177.584 -0.148 0.000 1.707 227 A CA -0.790 51.176 52.037 -0.120 0.000 1.784 227 A CB -0.057 18.894 19.000 -0.081 0.000 0.844 227 A HN 0.017 nan 8.150 nan 0.000 0.888 228 P HA -0.291 nan 4.420 nan 0.000 0.220 228 P C 0.629 177.889 177.300 -0.067 0.000 1.149 228 P CA 1.975 64.967 63.100 -0.180 0.000 0.829 228 P CB 0.087 31.763 31.700 -0.040 0.000 0.772 229 D N -0.009 120.362 120.400 -0.048 0.000 2.106 229 D HA -0.037 4.673 4.640 0.117 0.000 0.203 229 D C 0.904 177.186 176.300 -0.030 0.000 0.977 229 D CA 0.566 54.552 54.000 -0.023 0.000 0.844 229 D CB -0.439 40.352 40.800 -0.016 0.000 1.002 229 D HN 0.245 nan 8.370 nan 0.000 0.461 230 K N 2.397 122.770 120.400 -0.044 0.000 2.485 230 K HA 0.084 4.474 4.320 0.117 0.000 0.277 230 K C -2.164 174.410 176.600 -0.044 0.000 0.990 230 K CA -0.787 55.476 56.287 -0.041 0.000 0.994 230 K CB 0.232 32.704 32.500 -0.047 0.000 0.906 230 K HN 0.141 nan 8.250 nan 0.000 0.488 231 P HA 0.160 nan 4.420 nan 0.000 0.278 231 P C -0.319 176.964 177.300 -0.029 0.000 1.238 231 P CA -0.229 62.858 63.100 -0.021 0.000 0.794 231 P CB 0.566 32.261 31.700 -0.008 0.000 0.955 232 I N 2.451 123.004 120.570 -0.028 0.000 2.517 232 I HA 0.066 4.306 4.170 0.117 0.000 0.285 232 I C 1.118 177.222 176.117 -0.022 0.000 1.106 232 I CA 0.641 61.921 61.300 -0.033 0.000 1.402 232 I CB -0.135 37.847 38.000 -0.031 0.000 1.399 232 I HN 0.284 nan 8.210 nan 0.000 0.535 233 Q N 4.629 124.412 119.800 -0.028 0.000 2.496 233 Q HA 0.866 5.276 4.340 0.117 0.000 0.286 233 Q C -1.368 174.614 176.000 -0.029 0.000 1.103 233 Q CA -0.820 54.969 55.803 -0.024 0.000 0.813 233 Q CB 3.384 32.107 28.738 -0.025 0.000 1.444 233 Q HN 0.475 nan 8.270 nan 0.000 0.443 234 V N -0.207 119.692 119.914 -0.025 0.000 3.234 234 V HA 0.257 4.447 4.120 0.117 0.000 0.280 234 V C -1.814 174.272 176.094 -0.013 0.000 1.580 234 V CA -0.748 61.537 62.300 -0.025 0.000 1.032 234 V CB 2.281 34.081 31.823 -0.038 0.000 1.203 234 V HN 0.529 nan 8.190 nan 0.000 0.459 235 V N 6.114 126.016 119.914 -0.019 0.000 2.397 235 V HA 0.454 4.644 4.120 0.117 0.000 0.262 235 V C -0.410 175.707 176.094 0.037 0.000 1.047 235 V CA 0.306 62.583 62.300 -0.038 0.000 1.003 235 V CB -0.045 31.735 31.823 -0.071 0.000 1.037 235 V HN 0.789 nan 8.190 nan 0.000 0.480 236 Y N 3.129 123.316 120.300 -0.188 0.000 2.705 236 Y HA 0.548 5.174 4.550 0.126 0.000 0.332 236 Y C -0.340 175.431 175.900 -0.216 0.000 1.221 236 Y CA -1.196 56.789 58.100 -0.191 0.000 1.059 236 Y CB 2.155 40.558 38.460 -0.095 0.000 1.298 236 Y HN 0.167 nan 8.280 nan 0.000 0.459 237 V N 5.498 124.894 119.914 -0.864 0.000 2.299 237 V HA 0.175 4.365 4.120 0.117 0.000 0.255 237 V C -1.992 173.934 176.094 -0.280 0.000 1.100 237 V CA -1.241 60.688 62.300 -0.618 0.000 0.938 237 V CB 0.500 31.772 31.823 -0.919 0.000 1.139 237 V HN 0.684 nan 8.190 nan 0.000 0.490 238 P HA -0.251 nan 4.420 nan 0.000 0.217 238 P C 2.005 179.339 177.300 0.057 0.000 1.162 238 P CA 2.153 65.289 63.100 0.059 0.000 0.901 238 P CB 0.094 31.826 31.700 0.053 0.000 0.793 239 S N -1.744 113.939 115.700 -0.027 0.000 2.374 239 S HA -0.293 4.247 4.470 0.117 0.000 0.227 239 S C 1.873 176.362 174.600 -0.185 0.000 1.037 239 S CA 1.488 59.613 58.200 -0.125 0.000 1.024 239 S CB -1.934 61.251 63.200 -0.026 0.000 0.861 239 S HN 0.339 nan 8.310 nan 0.000 0.456 240 H N 0.577 119.627 119.070 -0.033 0.000 2.321 240 H HA -0.016 4.609 4.556 0.115 0.000 0.300 240 H C 2.272 177.666 175.328 0.110 0.000 1.087 240 H CA 1.338 57.456 56.048 0.117 0.000 1.319 240 H CB -0.213 29.756 29.762 0.345 0.000 1.379 240 H HN 0.309 nan 8.280 nan 0.000 0.501 241 L N 0.642 122.098 121.223 0.390 0.000 2.131 241 L HA -0.161 4.249 4.340 0.117 0.000 0.210 241 L C 2.131 179.110 176.870 0.182 0.000 1.092 241 L CA 1.228 56.264 54.840 0.326 0.000 0.759 241 L CB -0.707 41.568 42.059 0.359 0.000 0.903 241 L HN 0.130 nan 8.230 nan 0.000 0.435 242 F N -0.501 119.424 119.950 -0.042 0.000 2.113 242 F HA -0.226 4.373 4.527 0.121 0.000 0.297 242 F C 2.551 178.342 175.800 -0.015 0.000 1.103 242 F CA 1.796 59.758 58.000 -0.063 0.000 1.248 242 F CB -0.315 38.565 39.000 -0.199 0.000 0.999 242 F HN 0.271 nan 8.300 nan 0.000 0.475 243 H N -0.094 119.075 119.070 0.165 0.000 2.387 243 H HA -0.156 4.470 4.556 0.116 0.000 0.299 243 H C 2.303 177.617 175.328 -0.023 0.000 1.090 243 H CA 1.964 58.017 56.048 0.009 0.000 1.332 243 H CB -0.808 28.782 29.762 -0.287 0.000 1.386 243 H HN 0.360 nan 8.280 nan 0.000 0.516 244 M N 0.037 119.681 119.600 0.074 0.000 2.099 244 M HA -0.099 4.451 4.480 0.117 0.000 0.262 244 M C 2.420 178.702 176.300 -0.029 0.000 1.067 244 M CA 1.360 56.687 55.300 0.046 0.000 1.124 244 M CB -0.248 32.399 32.600 0.078 0.000 1.353 244 M HN 0.099 nan 8.290 nan 0.000 0.410 245 L N -1.126 120.063 121.223 -0.056 0.000 2.156 245 L HA -0.139 4.271 4.340 0.117 0.000 0.208 245 L C 2.451 179.296 176.870 -0.042 0.000 1.095 245 L CA 0.748 55.503 54.840 -0.141 0.000 0.770 245 L CB -0.670 41.365 42.059 -0.039 0.000 0.914 245 L HN 0.165 nan 8.230 nan 0.000 0.439 246 F N 1.728 121.534 119.950 -0.241 0.000 2.046 246 F HA -0.288 4.309 4.527 0.117 0.000 0.297 246 F C 2.570 178.337 175.800 -0.055 0.000 1.123 246 F CA 2.140 60.019 58.000 -0.202 0.000 1.199 246 F CB -0.293 38.496 39.000 -0.351 0.000 0.972 246 F HN 0.055 nan 8.300 nan 0.000 0.474 247 E N 0.664 120.806 120.200 -0.098 0.000 2.086 247 E HA -0.240 4.180 4.350 0.117 0.000 0.200 247 E C 2.148 178.621 176.600 -0.212 0.000 1.012 247 E CA 2.333 58.629 56.400 -0.174 0.000 0.812 247 E CB -0.731 28.952 29.700 -0.028 0.000 0.743 247 E HN 0.579 nan 8.360 nan 0.000 0.453 248 L N -0.884 120.222 121.223 -0.194 0.000 1.988 248 L HA -0.118 4.292 4.340 0.117 0.000 0.207 248 L C 2.407 179.152 176.870 -0.208 0.000 1.071 248 L CA 1.152 55.852 54.840 -0.233 0.000 0.744 248 L CB -0.605 41.261 42.059 -0.321 0.000 0.893 248 L HN 0.139 nan 8.230 nan 0.000 0.433 249 F N 0.738 120.590 119.950 -0.163 0.000 2.147 249 F HA -0.284 4.317 4.527 0.124 0.000 0.301 249 F C 2.635 178.306 175.800 -0.215 0.000 1.084 249 F CA 1.435 59.355 58.000 -0.133 0.000 1.268 249 F CB -0.634 38.327 39.000 -0.064 0.000 1.009 249 F HN 0.026 nan 8.300 nan 0.000 0.486 250 K N 0.557 120.848 120.400 -0.183 0.000 1.991 250 K HA -0.233 4.157 4.320 0.117 0.000 0.212 250 K C 1.827 178.319 176.600 -0.180 0.000 1.049 250 K CA 2.114 58.218 56.287 -0.306 0.000 0.932 250 K CB -0.506 31.663 32.500 -0.552 0.000 0.717 250 K HN 0.357 nan 8.250 nan 0.000 0.441 251 N N -0.024 118.573 118.700 -0.171 0.000 2.149 251 N HA -0.135 4.675 4.740 0.117 0.000 0.188 251 N C 1.749 177.193 175.510 -0.110 0.000 1.019 251 N CA 1.504 54.471 53.050 -0.138 0.000 0.857 251 N CB -0.042 38.358 38.487 -0.145 0.000 0.997 251 N HN 0.168 nan 8.380 nan 0.000 0.426 252 S N 0.928 116.577 115.700 -0.085 0.000 2.383 252 S HA -0.072 4.468 4.470 0.117 0.000 0.227 252 S C 1.920 176.482 174.600 -0.063 0.000 1.026 252 S CA 1.011 59.177 58.200 -0.057 0.000 0.981 252 S CB -0.152 63.044 63.200 -0.006 0.000 0.818 252 S HN 0.301 nan 8.310 nan 0.000 0.472 253 M N 1.092 120.651 119.600 -0.069 0.000 2.160 253 M HA 0.006 4.556 4.480 0.117 0.000 0.264 253 M C 2.517 178.687 176.300 -0.217 0.000 1.073 253 M CA 1.175 56.389 55.300 -0.143 0.000 1.142 253 M CB -0.403 32.124 32.600 -0.122 0.000 1.358 253 M HN 0.228 nan 8.290 nan 0.000 0.422 254 R N 1.075 121.475 120.500 -0.166 0.000 2.112 254 R HA -0.205 4.205 4.340 0.117 0.000 0.242 254 R C 2.084 178.290 176.300 -0.158 0.000 1.137 254 R CA 2.107 58.113 56.100 -0.157 0.000 0.944 254 R CB -0.412 29.826 30.300 -0.103 0.000 0.857 254 R HN 0.345 nan 8.270 nan 0.000 0.435 255 A N 0.325 123.074 122.820 -0.118 0.000 1.835 255 A HA -0.144 4.246 4.320 0.117 0.000 0.215 255 A C 2.306 179.852 177.584 -0.063 0.000 1.199 255 A CA 2.146 54.134 52.037 -0.081 0.000 0.615 255 A CB -1.285 17.676 19.000 -0.066 0.000 0.838 255 A HN 0.527 nan 8.150 nan 0.000 0.444 256 T N -0.343 114.169 114.554 -0.070 0.000 2.653 256 T HA -0.180 4.240 4.350 0.117 0.000 0.268 256 T C 1.849 176.529 174.700 -0.032 0.000 1.035 256 T CA 1.855 63.950 62.100 -0.007 0.000 1.154 256 T CB -0.496 68.293 68.868 -0.131 0.000 0.862 256 T HN 0.143 nan 8.240 nan 0.000 0.441 257 V N 0.888 120.584 119.914 -0.364 0.000 2.323 257 V HA -0.101 4.089 4.120 0.117 0.000 0.244 257 V C 2.509 178.497 176.094 -0.177 0.000 1.041 257 V CA 1.563 63.534 62.300 -0.549 0.000 1.025 257 V CB -0.476 30.736 31.823 -1.018 0.000 0.656 257 V HN 0.509 nan 8.190 nan 0.000 0.451 258 E N -0.461 119.627 120.200 -0.186 0.000 2.118 258 E HA -0.254 4.166 4.350 0.117 0.000 0.195 258 E C 2.026 178.635 176.600 0.014 0.000 0.992 258 E CA 1.409 57.776 56.400 -0.055 0.000 0.804 258 E CB -0.094 29.583 29.700 -0.039 0.000 0.741 258 E HN 0.393 nan 8.360 nan 0.000 0.458 259 L N -0.244 120.995 121.223 0.027 0.000 2.022 259 L HA -0.097 4.313 4.340 0.117 0.000 0.204 259 L C 0.800 177.668 176.870 -0.003 0.000 1.076 259 L CA 1.547 56.376 54.840 -0.019 0.000 0.749 259 L CB -0.547 41.465 42.059 -0.079 0.000 0.903 259 L HN 0.050 nan 8.230 nan 0.000 0.439 260 Y N 1.887 122.241 120.300 0.090 0.000 2.990 260 Y HA 0.039 4.657 4.550 0.114 0.000 0.360 260 Y C 0.338 176.310 175.900 0.119 0.000 1.130 260 Y CA -0.060 58.113 58.100 0.122 0.000 2.047 260 Y CB -1.463 37.126 38.460 0.215 0.000 2.189 260 Y HN 0.296 nan 8.280 nan 0.000 0.406 261 E N 3.196 123.488 120.200 0.153 0.000 2.672 261 E HA -0.110 4.310 4.350 0.117 0.000 0.234 261 E C -0.530 176.111 176.600 0.069 0.000 1.162 261 E CA 0.776 57.248 56.400 0.119 0.000 0.952 261 E CB -0.291 29.451 29.700 0.070 0.000 0.987 261 E HN 0.494 nan 8.360 nan 0.000 0.507 268 P HA 0.563 nan 4.420 nan 0.000 0.282 268 P C -0.561 176.674 177.300 -0.107 0.000 1.262 268 P CA -0.290 62.675 63.100 -0.226 0.000 0.773 268 P CB 0.867 32.349 31.700 -0.363 0.000 0.879 269 A N 3.096 125.876 122.820 -0.066 0.000 2.504 269 A HA 0.192 4.582 4.320 0.117 0.000 0.242 269 A C 0.046 177.603 177.584 -0.045 0.000 1.100 269 A CA -0.028 51.981 52.037 -0.047 0.000 0.786 269 A CB 0.058 19.029 19.000 -0.050 0.000 1.050 269 A HN 0.405 nan 8.150 nan 0.000 0.512 270 V N 2.111 122.004 119.914 -0.035 0.000 2.398 270 V HA 0.282 4.472 4.120 0.117 0.000 0.286 270 V C 0.163 176.251 176.094 -0.010 0.000 1.026 270 V CA -0.484 61.817 62.300 0.002 0.000 0.868 270 V CB 1.228 33.103 31.823 0.086 0.000 0.982 270 V HN 0.842 nan 8.190 nan 0.000 0.443 271 K N 2.923 123.318 120.400 -0.008 0.000 2.138 271 K HA 0.714 5.104 4.320 0.117 0.000 0.263 271 K C -0.557 176.045 176.600 0.003 0.000 0.965 271 K CA -0.535 55.743 56.287 -0.015 0.000 0.868 271 K CB 1.954 34.438 32.500 -0.026 0.000 1.083 271 K HN 0.624 nan 8.250 nan 0.000 0.443 272 T N 2.185 116.746 114.554 0.011 0.000 2.893 272 T HA 0.493 4.913 4.350 0.117 0.000 0.291 272 T C -1.466 173.239 174.700 0.008 0.000 1.028 272 T CA -0.699 61.412 62.100 0.018 0.000 0.995 272 T CB 1.209 70.136 68.868 0.100 0.000 1.051 272 T HN 0.346 nan 8.240 nan 0.000 0.470 273 L N 3.217 124.441 121.223 0.001 0.000 2.470 273 L HA 0.772 5.182 4.340 0.117 0.000 0.268 273 L C -1.592 175.290 176.870 0.021 0.000 0.964 273 L CA -0.583 54.268 54.840 0.019 0.000 0.839 273 L CB 1.837 43.909 42.059 0.022 0.000 1.276 273 L HN 0.474 nan 8.230 nan 0.000 0.403 274 V N 3.353 123.291 119.914 0.041 0.000 2.417 274 V HA 0.790 4.980 4.120 0.117 0.000 0.291 274 V C 0.023 176.156 176.094 0.065 0.000 1.024 274 V CA -0.104 62.217 62.300 0.035 0.000 0.861 274 V CB 1.796 33.634 31.823 0.025 0.000 0.985 274 V HN 0.906 nan 8.190 nan 0.000 0.436 275 T N 2.766 117.360 114.554 0.066 0.000 2.907 275 T HA 0.832 5.252 4.350 0.117 0.000 0.292 275 T C -1.169 173.560 174.700 0.048 0.000 1.043 275 T CA -0.792 61.368 62.100 0.099 0.000 1.003 275 T CB 2.022 70.987 68.868 0.161 0.000 1.084 275 T HN 0.478 nan 8.240 nan 0.000 0.483 276 L N 1.659 122.885 121.223 0.005 0.000 2.439 276 L HA 0.837 5.247 4.340 0.117 0.000 0.270 276 L C -0.081 176.769 176.870 -0.034 0.000 0.972 276 L CA 0.071 54.897 54.840 -0.022 0.000 0.836 276 L CB 1.509 43.532 42.059 -0.059 0.000 1.255 276 L HN 1.143 nan 8.230 nan 0.000 0.404 277 G N 2.995 111.795 108.800 0.000 0.000 3.251 277 G HA2 0.343 4.373 3.960 0.117 0.000 0.248 277 G HA3 0.343 4.373 3.960 0.117 0.000 0.248 277 G C 0.010 174.908 174.900 -0.003 0.000 1.320 277 G CA -0.390 44.712 45.100 0.004 0.000 0.982 277 G HN 0.565 nan 8.290 nan 0.000 0.575 278 K N -0.215 120.187 120.400 0.003 0.000 1.991 278 K HA -0.097 4.293 4.320 0.117 0.000 0.212 278 K C 2.135 178.737 176.600 0.003 0.000 1.049 278 K CA 1.972 58.259 56.287 0.001 0.000 0.932 278 K CB -0.049 32.454 32.500 0.005 0.000 0.717 278 K HN 0.542 nan 8.250 nan 0.000 0.441 279 E N 0.051 120.255 120.200 0.008 0.000 2.201 279 E HA 0.026 4.446 4.350 0.117 0.000 0.193 279 E C -0.007 176.603 176.600 0.016 0.000 0.957 279 E CA 0.174 56.580 56.400 0.010 0.000 0.858 279 E CB 0.372 30.076 29.700 0.007 0.000 0.816 279 E HN 0.232 nan 8.360 nan 0.000 0.475 280 D N 0.857 121.271 120.400 0.023 0.000 2.217 280 D HA 0.309 5.019 4.640 0.117 0.000 0.248 280 D C -0.847 175.484 176.300 0.052 0.000 1.008 280 D CA -0.472 53.559 54.000 0.051 0.000 0.914 280 D CB 2.284 43.133 40.800 0.082 0.000 1.182 280 D HN -0.088 nan 8.370 nan 0.000 0.451 281 L N 1.043 122.302 121.223 0.060 0.000 2.345 281 L HA 0.333 4.743 4.340 0.117 0.000 0.274 281 L C -1.087 175.821 176.870 0.063 0.000 0.999 281 L CA -0.174 54.681 54.840 0.025 0.000 0.849 281 L CB 1.229 43.260 42.059 -0.046 0.000 1.220 281 L HN 0.118 nan 8.230 nan 0.000 0.422 282 S N 6.130 121.874 115.700 0.074 0.000 2.454 282 S HA 0.714 5.254 4.470 0.117 0.000 0.306 282 S C -0.403 174.173 174.600 -0.039 0.000 1.100 282 S CA -0.394 57.828 58.200 0.037 0.000 1.087 282 S CB 1.233 64.523 63.200 0.151 0.000 1.019 282 S HN 0.503 nan 8.310 nan 0.000 0.480 283 I N 2.863 123.356 120.570 -0.128 0.000 2.439 283 I HA 0.411 4.651 4.170 0.117 0.000 0.285 283 I C -0.302 175.719 176.117 -0.161 0.000 1.021 283 I CA -0.520 60.712 61.300 -0.113 0.000 1.091 283 I CB 1.627 39.561 38.000 -0.110 0.000 1.242 283 I HN 0.422 nan 8.210 nan 0.000 0.439 284 K N 7.487 127.818 120.400 -0.115 0.000 2.221 284 K HA 0.734 5.124 4.320 0.117 0.000 0.258 284 K C -1.419 175.099 176.600 -0.137 0.000 0.944 284 K CA -0.465 55.748 56.287 -0.123 0.000 0.823 284 K CB 1.634 34.098 32.500 -0.060 0.000 1.113 284 K HN 0.570 nan 8.250 nan 0.000 0.431 285 I N 3.196 123.654 120.570 -0.188 0.000 2.436 285 I HA 0.249 4.489 4.170 0.117 0.000 0.289 285 I C -0.924 175.093 176.117 -0.165 0.000 1.010 285 I CA -0.649 60.530 61.300 -0.202 0.000 1.098 285 I CB 2.213 39.980 38.000 -0.389 0.000 1.266 285 I HN 0.616 nan 8.210 nan 0.000 0.434 286 S N 3.618 119.251 115.700 -0.111 0.000 2.526 286 S HA 0.714 5.254 4.470 0.117 0.000 0.293 286 S C -1.174 173.383 174.600 -0.071 0.000 1.092 286 S CA -0.984 57.148 58.200 -0.114 0.000 0.980 286 S CB 1.946 65.082 63.200 -0.107 0.000 1.048 286 S HN 0.688 nan 8.310 nan 0.000 0.483 287 D N 0.015 120.371 120.400 -0.074 0.000 2.490 287 D HA 0.481 5.191 4.640 0.117 0.000 0.232 287 D C -0.648 175.641 176.300 -0.019 0.000 1.053 287 D CA -0.985 52.991 54.000 -0.040 0.000 0.914 287 D CB 0.810 41.584 40.800 -0.042 0.000 1.431 287 D HN 0.388 nan 8.370 nan 0.000 0.483 288 L N 1.473 122.711 121.223 0.025 0.000 3.084 288 L HA 0.435 4.845 4.340 0.117 0.000 0.238 288 L C 1.064 178.046 176.870 0.186 0.000 1.327 288 L CA -0.527 54.369 54.840 0.093 0.000 1.094 288 L CB 0.561 42.696 42.059 0.127 0.000 1.477 288 L HN 0.782 nan 8.230 nan 0.000 0.514 289 G N -0.953 107.898 108.800 0.085 0.000 3.562 289 G HA2 0.345 4.375 3.960 0.117 0.000 0.279 289 G HA3 0.345 4.375 3.960 0.117 0.000 0.279 289 G C 1.223 176.131 174.900 0.014 0.000 1.314 289 G CA 0.362 45.505 45.100 0.073 0.000 1.189 289 G HN 0.571 nan 8.290 nan 0.000 0.562 290 G N -0.858 107.947 108.800 0.008 0.000 2.189 290 G HA2 0.121 4.151 3.960 0.117 0.000 0.267 290 G HA3 0.121 4.151 3.960 0.117 0.000 0.267 290 G C 1.222 176.104 174.900 -0.030 0.000 0.975 290 G CA 0.720 45.802 45.100 -0.030 0.000 0.644 290 G HN 2.136 nan 8.290 nan 0.000 0.537 291 G N -2.453 106.328 108.800 -0.032 0.000 2.806 291 G HA2 0.189 4.219 3.960 0.117 0.000 0.236 291 G HA3 0.189 4.219 3.960 0.117 0.000 0.236 291 G C -0.244 174.634 174.900 -0.038 0.000 1.387 291 G CA 0.187 45.264 45.100 -0.038 0.000 0.884 291 G HN 1.648 nan 8.290 nan 0.000 0.560 292 V N 1.814 121.708 119.914 -0.033 0.000 2.888 292 V HA 0.625 4.815 4.120 0.117 0.000 0.309 292 V C -1.981 174.104 176.094 -0.015 0.000 1.114 292 V CA -0.730 61.552 62.300 -0.030 0.000 0.940 292 V CB 2.585 34.382 31.823 -0.044 0.000 1.021 292 V HN 0.897 nan 8.190 nan 0.000 0.426 293 P HA 0.105 nan 4.420 nan 0.000 0.271 293 P C 0.762 178.064 177.300 0.003 0.000 1.216 293 P CA -0.114 62.985 63.100 -0.003 0.000 0.771 293 P CB 1.323 33.020 31.700 -0.005 0.000 0.864 294 L N 4.627 125.858 121.223 0.013 0.000 2.021 294 L HA -0.227 4.183 4.340 0.117 0.000 0.215 294 L C 2.824 179.704 176.870 0.017 0.000 1.074 294 L CA 2.055 56.908 54.840 0.023 0.000 0.760 294 L CB -1.067 41.006 42.059 0.023 0.000 0.889 294 L HN 0.414 nan 8.230 nan 0.000 0.433 295 R N -0.526 119.979 120.500 0.010 0.000 2.133 295 R HA -0.260 4.150 4.340 0.117 0.000 0.245 295 R C 2.395 178.699 176.300 0.007 0.000 1.137 295 R CA 2.442 58.547 56.100 0.008 0.000 0.947 295 R CB -0.233 30.069 30.300 0.004 0.000 0.865 295 R HN 0.398 nan 8.270 nan 0.000 0.437 296 K N 0.034 120.433 120.400 -0.002 0.000 2.057 296 K HA -0.102 4.288 4.320 0.117 0.000 0.206 296 K C 2.179 178.765 176.600 -0.023 0.000 1.050 296 K CA 1.561 57.839 56.287 -0.014 0.000 0.935 296 K CB -0.213 32.273 32.500 -0.024 0.000 0.715 296 K HN 0.226 nan 8.250 nan 0.000 0.439 297 I N 1.683 122.242 120.570 -0.019 0.000 2.182 297 I HA -0.398 3.842 4.170 0.117 0.000 0.248 297 I C 2.198 178.314 176.117 -0.002 0.000 1.073 297 I CA 1.482 62.766 61.300 -0.026 0.000 1.335 297 I CB -0.286 37.729 38.000 0.024 0.000 1.031 297 I HN 0.258 nan 8.210 nan 0.000 0.420 298 D N 0.847 121.280 120.400 0.055 0.000 2.097 298 D HA -0.179 4.531 4.640 0.117 0.000 0.195 298 D C 2.175 178.521 176.300 0.077 0.000 0.989 298 D CA 1.348 55.418 54.000 0.117 0.000 0.827 298 D CB -0.091 40.760 40.800 0.084 0.000 0.966 298 D HN 0.232 nan 8.370 nan 0.000 0.456 299 R N -0.142 120.368 120.500 0.017 0.000 2.397 299 R HA -0.047 4.363 4.340 0.117 0.000 0.213 299 R C 1.921 178.176 176.300 -0.075 0.000 1.102 299 R CA 0.157 56.254 56.100 -0.006 0.000 1.040 299 R CB -0.213 30.083 30.300 -0.006 0.000 0.844 299 R HN 0.321 nan 8.270 nan 0.000 0.478 300 L N -0.644 120.475 121.223 -0.174 0.000 2.599 300 L HA 0.026 4.436 4.340 0.117 0.000 0.230 300 L C 0.902 177.446 176.870 -0.544 0.000 1.141 300 L CA 0.484 55.102 54.840 -0.370 0.000 0.877 300 L CB 0.117 41.863 42.059 -0.522 0.000 1.009 300 L HN 0.087 nan 8.230 nan 0.000 0.447 301 F N -1.533 118.354 119.950 -0.104 0.000 2.711 301 F HA 0.147 4.739 4.527 0.109 0.000 0.296 301 F C 1.241 176.876 175.800 -0.275 0.000 1.096 301 F CA -0.735 57.163 58.000 -0.169 0.000 1.280 301 F CB 0.015 38.956 39.000 -0.099 0.000 1.060 301 F HN 0.045 nan 8.300 nan 0.000 0.608 302 N N 0.206 118.913 118.700 0.011 0.000 2.424 302 N HA -0.056 4.754 4.740 0.117 0.000 0.257 302 N C -0.228 175.224 175.510 -0.096 0.000 1.250 302 N CA -0.191 52.851 53.050 -0.014 0.000 0.946 302 N CB 0.062 38.613 38.487 0.107 0.000 1.175 302 N HN 0.132 nan 8.380 nan 0.000 0.477 303 Y N -0.471 119.901 120.300 0.120 0.000 2.487 303 Y HA 0.068 4.690 4.550 0.120 0.000 0.339 303 Y C 1.241 177.187 175.900 0.077 0.000 1.191 303 Y CA -0.435 57.729 58.100 0.106 0.000 1.279 303 Y CB -0.604 37.941 38.460 0.141 0.000 1.122 303 Y HN 0.438 nan 8.280 nan 0.000 0.500 328 L N 2.327 123.519 121.223 -0.051 0.000 2.179 328 L HA 0.282 4.692 4.340 0.117 0.000 0.208 328 L C -0.392 176.555 176.870 0.128 0.000 1.096 328 L CA 1.615 56.431 54.840 -0.040 0.000 0.779 328 L CB -0.781 41.123 42.059 -0.259 0.000 0.922 328 L HN 0.200 nan 8.230 nan 0.000 0.443 329 P HA -0.081 nan 4.420 nan 0.000 0.219 329 P C 1.876 179.251 177.300 0.125 0.000 1.150 329 P CA 1.050 64.221 63.100 0.118 0.000 0.814 329 P CB 0.168 31.695 31.700 -0.288 0.000 0.787 330 I N -1.124 119.509 120.570 0.105 0.000 2.333 330 I HA -0.104 4.136 4.170 0.117 0.000 0.246 330 I C 2.086 178.369 176.117 0.277 0.000 1.106 330 I CA 1.411 62.792 61.300 0.136 0.000 1.411 330 I CB -1.626 36.426 38.000 0.086 0.000 1.082 330 I HN -0.065 nan 8.210 nan 0.000 0.420 331 S N 0.551 116.391 115.700 0.232 0.000 2.374 331 S HA -0.210 4.330 4.470 0.117 0.000 0.227 331 S C 2.151 176.906 174.600 0.259 0.000 1.037 331 S CA 1.322 59.667 58.200 0.241 0.000 1.024 331 S CB -0.275 63.013 63.200 0.145 0.000 0.861 331 S HN 0.354 nan 8.310 nan 0.000 0.456 332 R N 0.768 121.399 120.500 0.219 0.000 2.115 332 R HA 0.047 4.457 4.340 0.117 0.000 0.226 332 R C 2.102 178.466 176.300 0.107 0.000 1.100 332 R CA 0.831 57.011 56.100 0.133 0.000 0.980 332 R CB -0.364 29.936 30.300 0.001 0.000 0.875 332 R HN 0.397 nan 8.270 nan 0.000 0.445 333 L N -0.371 120.913 121.223 0.101 0.000 2.083 333 L HA -0.196 4.214 4.340 0.117 0.000 0.209 333 L C 2.166 179.035 176.870 -0.002 0.000 1.083 333 L CA 1.305 56.156 54.840 0.018 0.000 0.752 333 L CB -0.626 41.407 42.059 -0.043 0.000 0.899 333 L HN 0.188 nan 8.230 nan 0.000 0.433 334 Y N 0.167 120.489 120.300 0.037 0.000 2.145 334 Y HA -0.271 4.348 4.550 0.115 0.000 0.286 334 Y C 2.683 178.716 175.900 0.222 0.000 1.145 334 Y CA 1.531 59.672 58.100 0.068 0.000 1.148 334 Y CB -0.483 38.022 38.460 0.075 0.000 0.981 334 Y HN 0.132 nan 8.280 nan 0.000 0.507 335 A N 0.415 123.446 122.820 0.351 0.000 1.877 335 A HA -0.176 4.214 4.320 0.117 0.000 0.216 335 A C 2.210 179.953 177.584 0.264 0.000 1.186 335 A CA 1.599 53.819 52.037 0.305 0.000 0.620 335 A CB -0.438 18.684 19.000 0.204 0.000 0.822 335 A HN 0.337 nan 8.150 nan 0.000 0.443 336 R N -1.649 118.960 120.500 0.182 0.000 2.237 336 R HA -0.105 4.305 4.340 0.117 0.000 0.219 336 R C 1.866 178.258 176.300 0.153 0.000 1.080 336 R CA 1.164 57.347 56.100 0.139 0.000 0.995 336 R CB -0.796 29.547 30.300 0.073 0.000 0.875 336 R HN 0.700 nan 8.270 nan 0.000 0.462 337 Y N 0.898 121.188 120.300 -0.017 0.000 2.207 337 Y HA -0.157 4.462 4.550 0.115 0.000 0.287 337 Y C 0.619 176.404 175.900 -0.192 0.000 1.156 337 Y CA 1.011 58.999 58.100 -0.187 0.000 1.182 337 Y CB -0.084 38.157 38.460 -0.366 0.000 0.979 337 Y HN -0.156 nan 8.280 nan 0.000 0.521 338 F N 1.940 121.936 119.950 0.077 0.000 2.942 338 F HA 0.271 4.867 4.527 0.114 0.000 0.324 338 F C 0.358 176.230 175.800 0.121 0.000 1.265 338 F CA -0.924 57.093 58.000 0.028 0.000 1.255 338 F CB -0.311 38.787 39.000 0.164 0.000 1.048 338 F HN -0.024 nan 8.300 nan 0.000 0.512 339 Q N -1.121 118.821 119.800 0.237 0.000 2.481 339 Q HA -0.187 4.223 4.340 0.117 0.000 0.258 339 Q C 0.728 176.836 176.000 0.180 0.000 0.961 339 Q CA 0.999 56.917 55.803 0.192 0.000 1.121 339 Q CB -1.864 27.000 28.738 0.210 0.000 1.503 339 Q HN 0.641 nan 8.270 nan 0.000 0.544 340 G N -0.673 108.254 108.800 0.212 0.000 2.641 340 G HA2 0.558 4.588 3.960 0.117 0.000 0.239 340 G HA3 0.558 4.588 3.960 0.117 0.000 0.239 340 G C -0.643 174.365 174.900 0.180 0.000 1.402 340 G CA 0.390 45.607 45.100 0.195 0.000 1.046 340 G HN 0.130 nan 8.290 nan 0.000 0.565 341 D N -2.398 118.128 120.400 0.210 0.000 2.742 341 D HA 0.370 5.080 4.640 0.117 0.000 0.262 341 D C -1.736 174.669 176.300 0.175 0.000 1.240 341 D CA -0.494 53.618 54.000 0.186 0.000 0.752 341 D CB 1.571 42.488 40.800 0.196 0.000 1.290 341 D HN 0.327 nan 8.370 nan 0.000 0.420 342 L N 1.803 123.086 121.223 0.101 0.000 2.406 342 L HA 0.570 4.980 4.340 0.117 0.000 0.272 342 L C -0.994 175.924 176.870 0.079 0.000 0.980 342 L CA -0.479 54.399 54.840 0.063 0.000 0.831 342 L CB 1.080 43.191 42.059 0.087 0.000 1.253 342 L HN 0.286 nan 8.230 nan 0.000 0.406 343 K N 5.332 125.797 120.400 0.108 0.000 2.328 343 K HA 0.687 5.077 4.320 0.117 0.000 0.246 343 K C -1.479 175.257 176.600 0.227 0.000 0.955 343 K CA -0.769 55.628 56.287 0.185 0.000 0.817 343 K CB 2.817 35.459 32.500 0.237 0.000 1.208 343 K HN 0.472 nan 8.250 nan 0.000 0.432 344 L N 2.980 124.378 121.223 0.290 0.000 2.386 344 L HA 0.550 4.960 4.340 0.117 0.000 0.271 344 L C -1.419 175.633 176.870 0.303 0.000 0.993 344 L CA -1.011 53.967 54.840 0.230 0.000 0.819 344 L CB 1.327 43.490 42.059 0.173 0.000 1.294 344 L HN 0.694 nan 8.230 nan 0.000 0.414 345 Y N 0.954 121.273 120.300 0.032 0.000 2.441 345 Y HA 0.732 5.295 4.550 0.022 0.000 0.334 345 Y C -0.921 174.982 175.900 0.006 0.000 1.061 345 Y CA -0.814 57.301 58.100 0.025 0.000 1.032 345 Y CB 1.827 40.306 38.460 0.032 0.000 1.266 345 Y HN 0.404 nan 8.280 nan 0.000 0.441 346 S N 4.304 120.057 115.700 0.088 0.000 2.599 346 S HA 0.717 5.257 4.470 0.117 0.000 0.294 346 S C -1.020 173.603 174.600 0.039 0.000 1.094 346 S CA -0.939 57.257 58.200 -0.008 0.000 0.931 346 S CB 1.171 64.358 63.200 -0.021 0.000 1.093 346 S HN 0.701 nan 8.310 nan 0.000 0.488 347 M N 3.448 123.050 119.600 0.004 0.000 2.268 347 M HA 0.294 4.844 4.480 0.117 0.000 0.340 347 M C -0.121 176.179 176.300 0.001 0.000 1.099 347 M CA -0.193 55.118 55.300 0.018 0.000 1.053 347 M CB 0.449 33.058 32.600 0.016 0.000 1.284 347 M HN 0.779 nan 8.290 nan 0.000 0.410 348 E N 1.432 121.634 120.200 0.003 0.000 2.614 348 E HA 0.153 4.573 4.350 0.117 0.000 0.245 348 E C 0.997 177.591 176.600 -0.010 0.000 1.039 348 E CA 1.271 57.666 56.400 -0.007 0.000 0.948 348 E CB 0.328 30.025 29.700 -0.004 0.000 0.937 348 E HN 0.980 nan 8.360 nan 0.000 0.498 349 G N 2.418 111.208 108.800 -0.017 0.000 2.255 349 G HA2 -0.223 3.807 3.960 0.117 0.000 0.196 349 G HA3 -0.223 3.807 3.960 0.117 0.000 0.196 349 G C 0.542 175.430 174.900 -0.020 0.000 0.998 349 G CA 0.065 45.152 45.100 -0.021 0.000 0.656 349 G HN 0.483 nan 8.290 nan 0.000 0.490 350 V N -0.539 119.367 119.914 -0.013 0.000 3.278 350 V HA 0.772 4.962 4.120 0.117 0.000 0.215 350 V C 1.397 177.491 176.094 0.000 0.000 1.287 350 V CA 1.606 63.905 62.300 -0.002 0.000 1.302 350 V CB 0.491 32.315 31.823 0.002 0.000 1.228 350 V HN 1.531 nan 8.190 nan 0.000 0.523 351 G N -0.513 108.275 108.800 -0.020 0.000 2.428 351 G HA2 0.538 4.568 3.960 0.117 0.000 0.305 351 G HA3 0.538 4.568 3.960 0.117 0.000 0.305 351 G C -1.465 173.387 174.900 -0.080 0.000 1.260 351 G CA 0.252 45.331 45.100 -0.036 0.000 0.853 351 G HN 0.105 nan 8.290 nan 0.000 0.480 352 T N 0.475 114.960 114.554 -0.115 0.000 2.903 352 T HA 0.668 5.088 4.350 0.117 0.000 0.299 352 T C -1.949 172.588 174.700 -0.271 0.000 1.093 352 T CA -0.551 61.441 62.100 -0.180 0.000 1.002 352 T CB 2.167 70.952 68.868 -0.139 0.000 1.127 352 T HN 0.346 nan 8.240 nan 0.000 0.488 353 D N 1.558 121.692 120.400 -0.443 0.000 2.505 353 D HA 0.584 5.294 4.640 0.117 0.000 0.250 353 D C -0.814 175.267 176.300 -0.365 0.000 1.164 353 D CA -0.251 53.416 54.000 -0.555 0.000 0.870 353 D CB 1.533 41.601 40.800 -1.220 0.000 1.160 353 D HN 0.718 nan 8.370 nan 0.000 0.549 354 A N 1.968 124.658 122.820 -0.216 0.000 2.292 354 A HA 0.728 5.118 4.320 0.117 0.000 0.319 354 A C -0.460 177.044 177.584 -0.134 0.000 1.206 354 A CA -0.491 51.469 52.037 -0.128 0.000 0.835 354 A CB 0.953 19.864 19.000 -0.149 0.000 1.164 354 A HN 0.326 nan 8.150 nan 0.000 0.505 355 V N 3.500 123.349 119.914 -0.109 0.000 2.709 355 V HA 0.439 4.629 4.120 0.117 0.000 0.308 355 V C -0.560 175.305 176.094 -0.382 0.000 1.062 355 V CA -0.269 61.874 62.300 -0.263 0.000 0.901 355 V CB 1.863 33.507 31.823 -0.299 0.000 1.003 355 V HN 0.789 nan 8.190 nan 0.000 0.425 356 I N 4.179 124.498 120.570 -0.419 0.000 2.378 356 I HA 0.473 4.714 4.170 0.117 0.000 0.291 356 I C -1.385 174.502 176.117 -0.385 0.000 0.992 356 I CA -0.587 60.530 61.300 -0.305 0.000 1.154 356 I CB 1.587 39.499 38.000 -0.146 0.000 1.315 356 I HN 0.512 nan 8.210 nan 0.000 0.448 357 Y N 6.645 126.954 120.300 0.015 0.000 2.328 357 Y HA 0.597 5.203 4.550 0.093 0.000 0.337 357 Y C -0.282 175.613 175.900 -0.009 0.000 0.966 357 Y CA -0.670 57.432 58.100 0.003 0.000 1.136 357 Y CB 1.272 39.742 38.460 0.017 0.000 1.170 357 Y HN 0.278 nan 8.280 nan 0.000 0.470 358 L N 3.920 125.202 121.223 0.098 0.000 2.362 358 L HA 0.525 4.935 4.340 0.117 0.000 0.271 358 L C -0.358 176.519 176.870 0.011 0.000 1.002 358 L CA -1.489 53.344 54.840 -0.011 0.000 0.818 358 L CB 1.637 43.542 42.059 -0.257 0.000 1.298 358 L HN 0.372 nan 8.230 nan 0.000 0.420 359 K N 1.593 122.014 120.400 0.035 0.000 2.416 359 K HA 0.122 4.512 4.320 0.117 0.000 0.283 359 K C 0.669 177.267 176.600 -0.003 0.000 1.037 359 K CA 0.003 56.313 56.287 0.038 0.000 0.995 359 K CB 1.398 33.943 32.500 0.075 0.000 0.938 359 K HN 0.777 nan 8.250 nan 0.000 0.475 360 A N 4.374 127.193 122.820 -0.003 0.000 2.206 360 A HA 0.055 4.445 4.320 0.117 0.000 0.211 360 A C 0.583 178.156 177.584 -0.019 0.000 1.158 360 A CA 0.565 52.591 52.037 -0.019 0.000 0.761 360 A CB -0.050 18.942 19.000 -0.013 0.000 0.801 360 A HN 0.567 nan 8.150 nan 0.000 0.473 361 L N 0.041 121.258 121.223 -0.010 0.000 2.349 361 L HA 0.229 4.639 4.340 0.117 0.000 0.278 361 L C 1.181 178.026 176.870 -0.041 0.000 0.996 361 L CA -0.508 54.320 54.840 -0.020 0.000 0.825 361 L CB 1.971 44.027 42.059 -0.005 0.000 1.243 361 L HN 0.259 nan 8.230 nan 0.000 0.412 362 S N -0.096 115.563 115.700 -0.068 0.000 2.402 362 S HA -0.215 4.325 4.470 0.117 0.000 0.233 362 S C 1.872 176.363 174.600 -0.181 0.000 1.030 362 S CA 1.532 59.659 58.200 -0.122 0.000 1.003 362 S CB -0.366 62.765 63.200 -0.115 0.000 0.813 362 S HN 0.831 nan 8.310 nan 0.000 0.477 363 S N 1.969 117.593 115.700 -0.126 0.000 2.442 363 S HA -0.080 4.460 4.470 0.117 0.000 0.236 363 S C 1.283 175.808 174.600 -0.124 0.000 1.007 363 S CA 0.947 59.066 58.200 -0.135 0.000 0.965 363 S CB -0.366 62.817 63.200 -0.028 0.000 0.773 363 S HN 0.690 nan 8.310 nan 0.000 0.504 364 E N 0.768 120.949 120.200 -0.030 0.000 2.538 364 E HA 0.234 4.654 4.350 0.117 0.000 0.207 364 E C -0.524 176.164 176.600 0.146 0.000 1.002 364 E CA -0.196 56.291 56.400 0.145 0.000 0.952 364 E CB 0.674 30.457 29.700 0.137 0.000 1.031 364 E HN 0.291 nan 8.360 nan 0.000 0.476 365 S N 1.303 116.976 115.700 -0.044 0.000 3.681 365 S HA 0.279 4.819 4.470 0.117 0.000 0.203 365 S C -0.463 174.181 174.600 0.074 0.000 1.408 365 S CA -0.353 57.878 58.200 0.051 0.000 0.942 365 S CB -0.358 62.798 63.200 -0.072 0.000 1.437 365 S HN 0.095 nan 8.310 nan 0.000 0.482 366 F N 1.787 121.861 119.950 0.207 0.000 2.377 366 F HA 0.292 4.888 4.527 0.115 0.000 0.328 366 F C 1.138 177.046 175.800 0.180 0.000 1.094 366 F CA -0.994 57.124 58.000 0.197 0.000 1.093 366 F CB 0.708 39.768 39.000 0.100 0.000 1.214 366 F HN 0.263 nan 8.300 nan 0.000 0.518 367 E N 1.050 121.434 120.200 0.307 0.000 2.392 367 E HA 0.162 4.582 4.350 0.117 0.000 0.264 367 E C -0.417 176.193 176.600 0.018 0.000 1.024 367 E CA -0.404 55.911 56.400 -0.141 0.000 0.903 367 E CB 0.651 30.341 29.700 -0.016 0.000 0.963 367 E HN 0.419 nan 8.360 nan 0.000 0.432 368 R N 3.128 123.607 120.500 -0.034 0.000 2.275 368 R HA 0.399 4.809 4.340 0.117 0.000 0.326 368 R C -1.255 175.104 176.300 0.097 0.000 0.973 368 R CA -0.470 55.668 56.100 0.063 0.000 0.854 368 R CB 0.419 30.756 30.300 0.062 0.000 1.156 368 R HN 0.342 nan 8.270 nan 0.000 0.487 369 L N 4.086 125.368 121.223 0.098 0.000 2.331 369 L HA 0.563 4.973 4.340 0.117 0.000 0.275 369 L C -1.981 174.930 176.870 0.068 0.000 1.022 369 L CA -2.518 52.378 54.840 0.094 0.000 0.812 369 L CB 2.209 44.345 42.059 0.128 0.000 1.257 369 L HN 0.560 nan 8.230 nan 0.000 0.435 370 P HA 0.170 nan 4.420 nan 0.000 0.277 370 P C -0.786 176.588 177.300 0.123 0.000 1.354 370 P CA -0.239 62.886 63.100 0.042 0.000 0.891 370 P CB 0.625 32.304 31.700 -0.034 0.000 1.058 371 V N 4.745 124.749 119.914 0.149 0.000 2.546 371 V HA 0.246 4.436 4.120 0.117 0.000 0.284 371 V C 0.060 176.322 176.094 0.279 0.000 1.050 371 V CA -0.392 62.025 62.300 0.195 0.000 0.981 371 V CB 0.627 32.538 31.823 0.146 0.000 0.990 371 V HN 0.370 nan 8.190 nan 0.000 0.474 372 F N 7.124 127.169 119.950 0.158 0.000 2.385 372 F HA 0.639 5.236 4.527 0.116 0.000 0.360 372 F C 0.026 175.925 175.800 0.166 0.000 1.122 372 F CA -0.665 57.447 58.000 0.186 0.000 1.090 372 F CB 0.436 39.535 39.000 0.164 0.000 1.150 372 F HN 0.744 nan 8.300 nan 0.000 0.472 373 N N 3.784 122.152 118.700 -0.553 0.000 3.522 373 N HA 0.257 5.067 4.740 0.117 0.000 0.328 373 N C 0.244 175.547 175.510 -0.345 0.000 1.623 373 N CA -0.722 52.039 53.050 -0.481 0.000 0.812 373 N CB 0.378 38.777 38.487 -0.146 0.000 2.008 373 N HN 0.108 nan 8.380 nan 0.000 0.601 374 K N 0.536 120.845 120.400 -0.151 0.000 2.032 374 K HA 0.019 4.409 4.320 0.117 0.000 0.209 374 K C 1.680 178.407 176.600 0.210 0.000 1.048 374 K CA 1.758 58.057 56.287 0.021 0.000 0.927 374 K CB -0.824 31.670 32.500 -0.010 0.000 0.712 374 K HN 0.595 nan 8.250 nan 0.000 0.441 375 S N 1.067 116.852 115.700 0.141 0.000 2.369 375 S HA -0.237 4.303 4.470 0.117 0.000 0.225 375 S C 2.145 176.936 174.600 0.320 0.000 1.043 375 S CA 1.694 60.005 58.200 0.184 0.000 1.074 375 S CB -0.558 62.741 63.200 0.165 0.000 0.962 375 S HN 0.488 nan 8.310 nan 0.000 0.433 376 A N 0.574 123.621 122.820 0.378 0.000 1.917 376 A HA -0.200 4.190 4.320 0.117 0.000 0.219 376 A C 1.871 179.888 177.584 0.721 0.000 1.182 376 A CA 1.811 54.212 52.037 0.606 0.000 0.633 376 A CB -1.216 18.144 19.000 0.600 0.000 0.819 376 A HN 0.730 nan 8.150 nan 0.000 0.448 377 W N 0.610 122.138 121.300 0.380 0.000 2.363 377 W HA -0.143 4.587 4.660 0.117 0.000 0.296 377 W C 2.344 179.047 176.519 0.306 0.000 1.212 377 W CA 1.789 59.391 57.345 0.427 0.000 1.260 377 W CB -0.141 29.427 29.460 0.181 0.000 1.131 377 W HN 0.253 nan 8.180 nan 0.000 0.530 378 R N -1.077 119.525 120.500 0.171 0.000 2.105 378 R HA -0.193 4.217 4.340 0.117 0.000 0.239 378 R C 2.037 178.129 176.300 -0.347 0.000 1.135 378 R CA 1.551 57.552 56.100 -0.165 0.000 0.967 378 R CB -1.008 29.238 30.300 -0.089 0.000 0.861 378 R HN 0.330 nan 8.270 nan 0.000 0.442 379 H N -1.061 117.821 119.070 -0.312 0.000 2.543 379 H HA -0.120 4.506 4.556 0.117 0.000 0.286 379 H C 0.782 175.721 175.328 -0.647 0.000 1.037 379 H CA 1.158 56.836 56.048 -0.616 0.000 1.250 379 H CB 0.153 29.196 29.762 -1.197 0.000 1.373 379 H HN 0.340 nan 8.280 nan 0.000 0.580 380 Y N -0.543 119.626 120.300 -0.219 0.000 2.458 380 Y HA 0.092 4.713 4.550 0.117 0.000 0.256 380 Y C 1.555 177.248 175.900 -0.345 0.000 1.159 380 Y CA -0.088 57.870 58.100 -0.236 0.000 1.261 380 Y CB 0.711 39.052 38.460 -0.198 0.000 1.119 380 Y HN -0.103 nan 8.280 nan 0.000 0.524 381 K N -0.164 120.027 120.400 -0.347 0.000 2.380 381 K HA 0.212 4.602 4.320 0.117 0.000 0.198 381 K C 0.760 177.229 176.600 -0.217 0.000 1.070 381 K CA 0.487 56.571 56.287 -0.339 0.000 1.040 381 K CB 0.340 32.494 32.500 -0.577 0.000 0.903 381 K HN 0.273 nan 8.250 nan 0.000 0.549 387 D N 0.249 120.683 120.400 0.057 0.000 2.863 387 D HA 0.526 5.236 4.640 0.117 0.000 0.245 387 D C -0.955 175.388 176.300 0.072 0.000 1.211 387 D CA 0.047 54.108 54.000 0.102 0.000 0.888 387 D CB 1.503 42.371 40.800 0.114 0.000 1.483 387 D HN 0.494 nan 8.370 nan 0.000 0.533 388 D N 1.920 122.370 120.400 0.083 0.000 2.593 388 D HA 0.128 4.838 4.640 0.117 0.000 0.241 388 D C -0.564 175.580 176.300 -0.261 0.000 1.257 388 D CA -0.363 53.589 54.000 -0.081 0.000 0.828 388 D CB -0.261 40.461 40.800 -0.130 0.000 1.049 388 D HN 0.245 nan 8.370 nan 0.000 0.490 389 W N 1.135 122.435 121.300 -0.000 0.000 3.138 389 W HA 0.341 5.073 4.660 0.120 0.000 0.331 389 W C 0.373 176.894 176.519 0.002 0.000 1.166 389 W CA -0.730 56.617 57.345 0.002 0.000 1.212 389 W CB 1.473 30.935 29.460 0.004 0.000 1.399 389 W HN -0.192 nan 8.180 nan 0.000 0.514 390 S N 0.000 115.855 115.700 0.258 0.000 2.498 390 S HA 0.000 4.540 4.470 0.117 0.000 0.327 390 S CA 0.000 58.290 58.200 0.150 0.000 1.107 390 S CB 0.000 63.270 63.200 0.116 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517