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 2vat_1_H DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXRPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GASMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MAPGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQ 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.471 175.510 -0.065 0.000 1.280 7 N CA 0.000 53.050 53.050 0.000 0.000 0.885 7 N CB 0.000 38.519 38.487 0.053 0.000 1.341 8 R N 1.729 122.084 120.500 -0.241 0.000 2.189 8 R HA 0.088 4.825 4.340 0.662 0.000 0.218 8 R C 0.633 176.732 176.300 -0.336 0.000 1.074 8 R CA 0.961 56.858 56.100 -0.339 0.000 0.991 8 R CB -0.352 29.669 30.300 -0.466 0.000 0.883 8 R HN 0.292 nan 8.270 nan 0.000 0.457 9 F N 1.764 121.714 119.950 -0.000 0.000 2.128 9 F HA 0.001 4.925 4.527 0.662 0.000 0.295 9 F C 2.670 178.600 175.800 0.217 0.000 1.100 9 F CA 1.300 59.350 58.000 0.083 0.000 1.260 9 F CB -0.423 38.470 39.000 -0.178 0.000 1.009 9 F HN 0.075 nan 8.300 nan 0.000 0.476 10 E N 0.818 121.195 120.200 0.295 0.000 2.077 10 E HA -0.195 4.552 4.350 0.662 0.000 0.193 10 E C 2.343 179.010 176.600 0.112 0.000 0.989 10 E CA 0.936 57.470 56.400 0.224 0.000 0.800 10 E CB -0.202 29.583 29.700 0.141 0.000 0.746 10 E HN 0.312 nan 8.360 nan 0.000 0.452 11 A N 0.942 123.792 122.820 0.049 0.000 2.024 11 A HA -0.204 4.512 4.320 0.662 0.000 0.220 11 A C 2.244 179.824 177.584 -0.007 0.000 1.164 11 A CA 1.951 53.989 52.037 0.002 0.000 0.643 11 A CB -0.679 18.302 19.000 -0.032 0.000 0.806 11 A HN 0.430 nan 8.150 nan 0.000 0.451 12 S N -0.939 114.770 115.700 0.015 0.000 2.522 12 S HA 0.215 5.082 4.470 0.662 0.000 0.227 12 S C 0.606 175.175 174.600 -0.051 0.000 0.986 12 S CA -0.090 58.108 58.200 -0.003 0.000 0.929 12 S CB -0.602 62.623 63.200 0.041 0.000 0.769 12 S HN 0.390 nan 8.310 nan 0.000 0.529 13 L N 1.969 123.149 121.223 -0.071 0.000 2.421 13 L HA 0.422 5.159 4.340 0.662 0.000 0.263 13 L C 0.242 176.977 176.870 -0.225 0.000 1.122 13 L CA -1.066 53.641 54.840 -0.221 0.000 0.804 13 L CB 0.327 42.257 42.059 -0.214 0.000 1.150 13 L HN 0.083 nan 8.230 nan 0.000 0.457 14 D N 0.593 120.774 120.400 -0.365 0.000 2.352 14 D HA 0.164 5.201 4.640 0.662 0.000 0.238 14 D C 0.185 176.436 176.300 -0.081 0.000 1.286 14 D CA -0.040 53.839 54.000 -0.202 0.000 0.923 14 D CB 0.540 41.237 40.800 -0.172 0.000 1.146 14 D HN 0.607 nan 8.370 nan 0.000 0.471 15 A N 0.488 123.292 122.820 -0.027 0.000 2.540 15 A HA 0.321 5.038 4.320 0.662 0.000 0.239 15 A C 0.327 177.908 177.584 -0.005 0.000 1.061 15 A CA 0.211 52.234 52.037 -0.023 0.000 0.758 15 A CB -0.061 18.914 19.000 -0.042 0.000 0.991 15 A HN 0.519 nan 8.150 nan 0.000 0.502 16 Q N 1.104 120.862 119.800 -0.069 0.000 2.626 16 Q HA 0.586 5.323 4.340 0.662 0.000 0.300 16 Q C -1.703 174.124 176.000 -0.288 0.000 0.988 16 Q CA -1.094 54.591 55.803 -0.196 0.000 0.761 16 Q CB 1.269 29.926 28.738 -0.136 0.000 1.494 16 Q HN 0.571 nan 8.270 nan 0.000 0.439 17 D N 0.516 120.581 120.400 -0.558 0.000 2.268 17 D HA 0.514 5.551 4.640 0.662 0.000 0.249 17 D C -0.420 175.586 176.300 -0.491 0.000 1.008 17 D CA -0.315 53.326 54.000 -0.598 0.000 0.939 17 D CB 1.562 41.814 40.800 -0.913 0.000 1.170 17 D HN 0.361 nan 8.370 nan 0.000 0.468 18 I N 1.004 121.463 120.570 -0.185 0.000 2.436 18 I HA 0.386 4.953 4.170 0.662 0.000 0.289 18 I C -0.026 176.172 176.117 0.134 0.000 1.010 18 I CA -0.775 60.524 61.300 -0.001 0.000 1.098 18 I CB 1.217 39.225 38.000 0.015 0.000 1.266 18 I HN 0.266 nan 8.210 nan 0.000 0.434 19 A N 7.572 130.546 122.820 0.256 0.000 2.312 19 A HA 0.766 5.483 4.320 0.662 0.000 0.326 19 A C -0.117 177.550 177.584 0.138 0.000 1.172 19 A CA -0.706 51.454 52.037 0.205 0.000 0.821 19 A CB 0.899 20.026 19.000 0.211 0.000 1.166 19 A HN 0.712 nan 8.150 nan 0.000 0.493 20 R N 2.183 122.747 120.500 0.108 0.000 2.338 20 R HA 0.481 5.218 4.340 0.662 0.000 0.317 20 R C -1.125 175.231 176.300 0.094 0.000 0.968 20 R CA -0.651 55.507 56.100 0.097 0.000 0.849 20 R CB 1.341 31.691 30.300 0.084 0.000 1.128 20 R HN 0.522 nan 8.270 nan 0.000 0.448 21 I N 2.889 123.519 120.570 0.101 0.000 2.312 21 I HA 0.038 4.605 4.170 0.662 0.000 0.290 21 I C 1.747 177.940 176.117 0.127 0.000 1.008 21 I CA -0.070 61.297 61.300 0.112 0.000 1.226 21 I CB 1.425 39.493 38.000 0.112 0.000 1.371 21 I HN 0.759 nan 8.210 nan 0.000 0.468 22 S N 7.553 123.320 115.700 0.112 0.000 2.383 22 S HA 0.063 4.930 4.470 0.662 0.000 0.227 22 S C 0.596 175.264 174.600 0.114 0.000 1.026 22 S CA 0.626 58.886 58.200 0.100 0.000 0.981 22 S CB 0.037 63.282 63.200 0.075 0.000 0.818 22 S HN 0.564 nan 8.310 nan 0.000 0.472 23 L N 0.270 121.572 121.223 0.131 0.000 2.431 23 L HA 0.650 5.387 4.340 0.662 0.000 0.266 23 L C -1.457 175.539 176.870 0.210 0.000 0.978 23 L CA -0.783 54.138 54.840 0.135 0.000 0.822 23 L CB 2.342 44.447 42.059 0.076 0.000 1.310 23 L HN 0.307 nan 8.230 nan 0.000 0.409 24 F N 1.124 121.098 119.950 0.040 0.000 2.562 24 F HA 0.459 5.383 4.527 0.661 0.000 0.319 24 F C -0.317 175.487 175.800 0.007 0.000 1.154 24 F CA -0.236 57.782 58.000 0.030 0.000 0.931 24 F CB 1.973 41.001 39.000 0.046 0.000 1.198 24 F HN 0.291 nan 8.300 nan 0.000 0.444 25 T N 7.043 121.188 114.554 -0.682 0.000 2.728 25 T HA 0.431 5.178 4.350 0.662 0.000 0.296 25 T C 0.231 174.564 174.700 -0.612 0.000 0.940 25 T CA -0.367 61.445 62.100 -0.480 0.000 1.013 25 T CB 0.442 69.111 68.868 -0.332 0.000 0.912 25 T HN 0.392 nan 8.240 nan 0.000 0.484 26 L N 3.040 124.101 121.223 -0.271 0.000 2.464 26 L HA 0.221 4.957 4.340 0.662 0.000 0.264 26 L C 2.108 178.884 176.870 -0.157 0.000 1.199 26 L CA -0.401 54.355 54.840 -0.141 0.000 0.818 26 L CB 0.464 42.482 42.059 -0.068 0.000 1.102 26 L HN 0.769 nan 8.230 nan 0.000 0.473 27 E N -0.127 120.007 120.200 -0.110 0.000 2.418 27 E HA -0.152 4.595 4.350 0.662 0.000 0.197 27 E C 1.572 178.117 176.600 -0.092 0.000 1.026 27 E CA 0.995 57.331 56.400 -0.107 0.000 0.862 27 E CB 0.065 29.709 29.700 -0.094 0.000 0.799 27 E HN 0.723 nan 8.360 nan 0.000 0.518 28 S N -0.126 115.523 115.700 -0.086 0.000 2.447 28 S HA 0.093 4.960 4.470 0.662 0.000 0.233 28 S C 1.814 176.367 174.600 -0.078 0.000 1.006 28 S CA 0.699 58.853 58.200 -0.077 0.000 0.957 28 S CB -0.168 62.986 63.200 -0.076 0.000 0.773 28 S HN 0.646 nan 8.310 nan 0.000 0.507 29 G N 0.199 108.943 108.800 -0.094 0.000 2.213 29 G HA2 -0.245 4.112 3.960 0.662 0.000 0.226 29 G HA3 -0.245 4.112 3.960 0.662 0.000 0.226 29 G C 0.239 175.089 174.900 -0.084 0.000 0.992 29 G CA 0.027 45.074 45.100 -0.089 0.000 0.632 29 G HN 1.453 nan 8.290 nan 0.000 0.511 30 V N 1.630 121.493 119.914 -0.085 0.000 2.715 30 V HA 0.644 5.161 4.120 0.662 0.000 0.299 30 V C 0.499 176.546 176.094 -0.078 0.000 1.054 30 V CA -0.298 61.955 62.300 -0.078 0.000 1.077 30 V CB 1.029 32.800 31.823 -0.087 0.000 0.972 30 V HN 0.340 nan 8.190 nan 0.000 0.484 31 I N 6.712 127.254 120.570 -0.047 0.000 2.362 31 I HA 0.402 4.969 4.170 0.662 0.000 0.289 31 I C -0.126 176.008 176.117 0.029 0.000 0.994 31 I CA -0.314 60.972 61.300 -0.023 0.000 1.158 31 I CB 1.492 39.481 38.000 -0.017 0.000 1.315 31 I HN 0.515 nan 8.210 nan 0.000 0.451 32 L N 6.913 128.184 121.223 0.079 0.000 2.343 32 L HA 0.620 5.356 4.340 0.662 0.000 0.275 32 L C 0.100 177.074 176.870 0.173 0.000 1.056 32 L CA -0.652 54.275 54.840 0.144 0.000 0.804 32 L CB 1.238 43.403 42.059 0.176 0.000 1.203 32 L HN 0.660 nan 8.230 nan 0.000 0.440 33 R N -0.051 120.561 120.500 0.187 0.000 2.837 33 R HA 0.440 5.177 4.340 0.662 0.000 0.271 33 R C -0.858 175.540 176.300 0.162 0.000 0.993 33 R CA -0.858 55.336 56.100 0.155 0.000 0.931 33 R CB 1.295 31.659 30.300 0.107 0.000 1.206 33 R HN 0.520 nan 8.270 nan 0.000 0.474 34 D N 0.578 121.056 120.400 0.131 0.000 2.697 34 D HA -0.129 4.908 4.640 0.662 0.000 0.238 34 D C -1.069 175.316 176.300 0.142 0.000 1.152 34 D CA 0.655 54.725 54.000 0.117 0.000 0.666 34 D CB -0.381 40.472 40.800 0.088 0.000 1.037 34 D HN 0.382 nan 8.370 nan 0.000 0.423 35 V N 1.856 121.863 119.914 0.155 0.000 2.408 35 V HA 0.404 4.921 4.120 0.662 0.000 0.267 35 V C -1.464 174.710 176.094 0.133 0.000 1.047 35 V CA -1.136 61.265 62.300 0.169 0.000 0.937 35 V CB 1.071 32.991 31.823 0.162 0.000 0.999 35 V HN 0.228 nan 8.190 nan 0.000 0.472 36 P HA 0.315 nan 4.420 nan 0.000 0.279 36 P C -0.891 176.483 177.300 0.123 0.000 1.239 36 P CA -0.221 62.949 63.100 0.116 0.000 0.789 36 P CB 1.666 33.428 31.700 0.102 0.000 0.933 37 V N 2.539 122.536 119.914 0.139 0.000 2.409 37 V HA 0.527 5.044 4.120 0.662 0.000 0.290 37 V C 0.338 176.554 176.094 0.203 0.000 1.017 37 V CA -0.862 61.542 62.300 0.174 0.000 0.841 37 V CB 1.324 33.256 31.823 0.181 0.000 1.003 37 V HN 0.726 nan 8.190 nan 0.000 0.426 38 A N 5.418 128.331 122.820 0.155 0.000 2.310 38 A HA 0.931 5.648 4.320 0.662 0.000 0.299 38 A C -0.830 176.822 177.584 0.114 0.000 1.147 38 A CA -0.252 51.832 52.037 0.079 0.000 0.818 38 A CB 0.648 19.679 19.000 0.050 0.000 1.096 38 A HN 1.262 nan 8.150 nan 0.000 0.495 39 Y N -0.748 119.488 120.300 -0.107 0.000 2.638 39 Y HA 0.803 5.750 4.550 0.661 0.000 0.335 39 Y C -0.907 174.809 175.900 -0.307 0.000 1.155 39 Y CA -1.604 56.378 58.100 -0.197 0.000 1.046 39 Y CB 1.330 39.683 38.460 -0.178 0.000 1.303 39 Y HN 0.588 nan 8.280 nan 0.000 0.460 40 K N 1.480 121.659 120.400 -0.367 0.000 2.427 40 K HA 0.757 5.473 4.320 0.662 0.000 0.252 40 K C -1.408 174.670 176.600 -0.869 0.000 0.931 40 K CA -0.301 55.545 56.287 -0.735 0.000 0.793 40 K CB 2.075 33.944 32.500 -1.053 0.000 1.211 40 K HN 1.007 nan 8.250 nan 0.000 0.426 41 S N 2.741 117.909 115.700 -0.886 0.000 2.599 41 S HA 0.732 5.599 4.470 0.662 0.000 0.294 41 S C -1.105 172.972 174.600 -0.872 0.000 1.094 41 S CA -0.902 56.823 58.200 -0.793 0.000 0.931 41 S CB 0.872 63.805 63.200 -0.445 0.000 1.093 41 S HN 0.542 nan 8.310 nan 0.000 0.488 42 W N 0.420 121.643 121.300 -0.129 0.000 2.915 42 W HA 0.589 5.647 4.660 0.663 0.000 0.337 42 W C 0.574 177.132 176.519 0.065 0.000 1.102 42 W CA 0.001 57.352 57.345 0.009 0.000 1.224 42 W CB 1.563 31.084 29.460 0.101 0.000 1.416 42 W HN 1.453 nan 8.180 nan 0.000 0.503 43 G N 1.933 110.932 108.800 0.332 0.000 2.660 43 G HA2 -0.183 4.174 3.960 0.662 0.000 0.215 43 G HA3 -0.183 4.174 3.960 0.662 0.000 0.215 43 G C -1.310 173.809 174.900 0.366 0.000 1.345 43 G CA -0.770 44.512 45.100 0.304 0.000 0.877 43 G HN 0.622 nan 8.290 nan 0.000 0.549 44 R N -0.843 119.843 120.500 0.311 0.000 2.673 44 R HA 0.611 5.348 4.340 0.662 0.000 0.281 44 R C 0.533 176.903 176.300 0.117 0.000 0.991 44 R CA -1.000 55.218 56.100 0.197 0.000 0.896 44 R CB 1.064 31.418 30.300 0.089 0.000 1.201 44 R HN 0.646 nan 8.270 nan 0.000 0.457 45 M N 3.575 123.084 119.600 -0.150 0.000 2.239 45 M HA 0.025 4.902 4.480 0.662 0.000 0.348 45 M C 0.250 176.505 176.300 -0.076 0.000 1.239 45 M CA 0.003 55.192 55.300 -0.185 0.000 1.114 45 M CB 0.433 32.779 32.600 -0.424 0.000 1.641 45 M HN 0.676 nan 8.290 nan 0.000 0.453 46 N N 2.060 120.741 118.700 -0.031 0.000 2.354 46 N HA 0.008 5.145 4.740 0.662 0.000 0.246 46 N C 0.492 175.977 175.510 -0.042 0.000 1.285 46 N CA -0.567 52.467 53.050 -0.027 0.000 0.925 46 N CB 0.281 38.760 38.487 -0.013 0.000 1.174 46 N HN 0.486 nan 8.380 nan 0.000 0.478 47 V N 0.163 120.058 119.914 -0.033 0.000 2.490 47 V HA -0.204 4.313 4.120 0.662 0.000 0.250 47 V C 1.752 177.829 176.094 -0.027 0.000 1.061 47 V CA 2.147 64.427 62.300 -0.032 0.000 1.064 47 V CB -0.931 30.878 31.823 -0.023 0.000 0.670 47 V HN 0.746 nan 8.190 nan 0.000 0.461 48 S N 0.191 115.879 115.700 -0.020 0.000 2.507 48 S HA 0.013 4.880 4.470 0.662 0.000 0.235 48 S C 0.896 175.487 174.600 -0.013 0.000 0.988 48 S CA 0.368 58.562 58.200 -0.011 0.000 0.944 48 S CB -0.199 62.998 63.200 -0.004 0.000 0.762 48 S HN 0.696 nan 8.310 nan 0.000 0.526 49 R N 1.309 121.792 120.500 -0.029 0.000 3.516 49 R HA -0.162 4.574 4.340 0.662 0.000 0.271 49 R C -0.740 175.554 176.300 -0.011 0.000 1.098 49 R CA 1.192 57.267 56.100 -0.041 0.000 0.732 49 R CB -2.556 27.716 30.300 -0.047 0.000 1.152 49 R HN 0.670 nan 8.270 nan 0.000 0.455 50 D N -0.741 119.662 120.400 0.005 0.000 2.599 50 D HA -0.005 5.032 4.640 0.662 0.000 0.249 50 D C 0.487 176.810 176.300 0.039 0.000 1.313 50 D CA -0.389 53.617 54.000 0.009 0.000 0.815 50 D CB -0.179 40.626 40.800 0.007 0.000 1.077 50 D HN 0.302 nan 8.370 nan 0.000 0.492 51 N N 0.101 118.851 118.700 0.083 0.000 2.328 51 N HA 0.056 5.193 4.740 0.662 0.000 0.247 51 N C -0.590 175.065 175.510 0.242 0.000 1.165 51 N CA -0.553 52.611 53.050 0.190 0.000 0.873 51 N CB -0.668 37.925 38.487 0.178 0.000 1.125 51 N HN 0.126 nan 8.380 nan 0.000 0.513 52 C N 1.196 120.576 119.300 0.134 0.000 2.482 52 C HA 0.500 5.357 4.460 0.662 0.000 0.378 52 C C 0.103 175.050 174.990 -0.072 0.000 1.284 52 C CA -0.286 58.809 59.018 0.128 0.000 1.826 52 C CB -0.672 27.138 27.740 0.117 0.000 2.473 52 C HN 0.250 nan 8.230 nan 0.000 0.562 53 V N 8.723 128.553 119.914 -0.141 0.000 2.370 53 V HA 0.388 4.905 4.120 0.662 0.000 0.283 53 V C 0.188 176.093 176.094 -0.315 0.000 1.023 53 V CA -0.202 61.927 62.300 -0.285 0.000 0.857 53 V CB 1.357 32.947 31.823 -0.387 0.000 0.985 53 V HN 0.737 nan 8.190 nan 0.000 0.443 54 I N 5.484 125.844 120.570 -0.349 0.000 2.331 54 I HA 0.370 4.937 4.170 0.662 0.000 0.292 54 I C -0.285 175.663 176.117 -0.283 0.000 0.998 54 I CA -0.440 60.639 61.300 -0.369 0.000 1.267 54 I CB 1.602 39.241 38.000 -0.602 0.000 1.386 54 I HN 0.271 nan 8.210 nan 0.000 0.476 55 V N 5.841 125.616 119.914 -0.231 0.000 2.435 55 V HA 0.309 4.826 4.120 0.662 0.000 0.290 55 V C -0.280 175.834 176.094 0.033 0.000 1.030 55 V CA -0.536 61.692 62.300 -0.121 0.000 0.881 55 V CB 1.498 33.158 31.823 -0.272 0.000 0.983 55 V HN 0.798 nan 8.190 nan 0.000 0.445 56 C N 4.869 124.250 119.300 0.133 0.000 2.322 56 C HA 0.647 5.504 4.460 0.662 0.000 0.324 56 C C 0.393 175.495 174.990 0.185 0.000 1.284 56 C CA -0.818 58.295 59.018 0.158 0.000 1.606 56 C CB -0.125 27.780 27.740 0.275 0.000 2.251 56 C HN 1.094 nan 8.230 nan 0.000 0.502 57 H N 0.509 119.632 119.070 0.089 0.000 2.490 57 H HA 0.693 5.646 4.556 0.661 0.000 0.354 57 H C 0.475 175.899 175.328 0.160 0.000 1.365 57 H CA -0.223 55.926 56.048 0.167 0.000 1.413 57 H CB 0.095 29.934 29.762 0.128 0.000 1.631 57 H HN 0.572 nan 8.280 nan 0.000 0.607 58 T N -1.670 113.022 114.554 0.230 0.000 2.897 58 T HA 0.145 4.892 4.350 0.662 0.000 0.278 58 T C 1.304 176.157 174.700 0.254 0.000 0.981 58 T CA -0.472 61.667 62.100 0.065 0.000 0.973 58 T CB 0.952 69.647 68.868 -0.288 0.000 1.092 58 T HN 0.605 nan 8.240 nan 0.000 0.543 59 L N 1.150 122.459 121.223 0.144 0.000 2.034 59 L HA -0.093 4.644 4.340 0.662 0.000 0.217 59 L C 2.209 179.201 176.870 0.203 0.000 1.077 59 L CA 2.874 57.788 54.840 0.124 0.000 0.769 59 L CB -1.077 41.039 42.059 0.096 0.000 0.890 59 L HN 1.076 nan 8.230 nan 0.000 0.435 60 T N -4.242 110.390 114.554 0.130 0.000 3.084 60 T HA 0.286 5.033 4.350 0.662 0.000 0.270 60 T C 0.639 175.553 174.700 0.357 0.000 1.008 60 T CA 0.135 62.280 62.100 0.075 0.000 0.900 60 T CB -0.556 68.196 68.868 -0.194 0.000 1.084 60 T HN 0.495 nan 8.240 nan 0.000 0.538 61 S N 1.640 117.481 115.700 0.234 0.000 2.669 61 S HA 0.673 5.540 4.470 0.662 0.000 0.270 61 S C 0.542 175.110 174.600 -0.053 0.000 1.225 61 S CA -0.174 58.079 58.200 0.088 0.000 0.991 61 S CB 1.417 64.593 63.200 -0.039 0.000 0.987 61 S HN 0.620 nan 8.310 nan 0.000 0.552 62 S N 0.764 116.248 115.700 -0.361 0.000 2.623 62 S HA 0.650 5.517 4.470 0.662 0.000 0.278 62 S C 1.215 175.551 174.600 -0.440 0.000 1.148 62 S CA -0.383 57.560 58.200 -0.429 0.000 1.028 62 S CB 0.106 62.984 63.200 -0.537 0.000 1.145 62 S HN 1.406 nan 8.310 nan 0.000 0.523 63 A N -0.732 121.944 122.820 -0.240 0.000 2.169 63 A HA 0.174 4.891 4.320 0.662 0.000 0.212 63 A C 0.553 178.095 177.584 -0.071 0.000 1.153 63 A CA 0.314 52.260 52.037 -0.153 0.000 0.756 63 A CB -1.097 17.800 19.000 -0.171 0.000 0.813 63 A HN 0.837 nan 8.150 nan 0.000 0.471 64 H N -0.004 119.078 119.070 0.020 0.000 3.195 64 H HA 0.249 5.202 4.556 0.661 0.000 0.241 64 H C 1.241 176.601 175.328 0.053 0.000 1.823 64 H CA 0.039 56.153 56.048 0.110 0.000 1.466 64 H CB -0.172 29.591 29.762 0.002 0.000 1.819 64 H HN 0.094 nan 8.280 nan 0.000 0.575 65 V N 1.027 120.993 119.914 0.087 0.000 2.392 65 V HA -0.295 4.222 4.120 0.662 0.000 0.249 65 V C 2.319 178.076 176.094 -0.562 0.000 1.059 65 V CA 2.210 64.309 62.300 -0.335 0.000 1.051 65 V CB -0.739 31.013 31.823 -0.119 0.000 0.658 65 V HN 0.802 nan 8.190 nan 0.000 0.455 66 T N -0.606 113.605 114.554 -0.573 0.000 2.869 66 T HA -0.248 4.499 4.350 0.662 0.000 0.270 66 T C 1.908 176.468 174.700 -0.233 0.000 1.082 66 T CA 1.720 63.467 62.100 -0.588 0.000 1.123 66 T CB -0.650 67.825 68.868 -0.656 0.000 0.856 66 T HN 0.666 nan 8.240 nan 0.000 0.499 67 S N 0.739 116.364 115.700 -0.126 0.000 2.453 67 S HA -0.030 4.837 4.470 0.662 0.000 0.231 67 S C 1.825 176.505 174.600 0.133 0.000 1.005 67 S CA 0.532 58.748 58.200 0.026 0.000 0.949 67 S CB -0.754 62.502 63.200 0.093 0.000 0.774 67 S HN 0.936 nan 8.310 nan 0.000 0.510 68 W N -2.547 118.797 121.300 0.074 0.000 2.773 68 W HA 0.473 5.528 4.660 0.658 0.000 0.297 68 W C -0.233 176.409 176.519 0.205 0.000 1.050 68 W CA -0.582 56.806 57.345 0.070 0.000 1.467 68 W CB -0.187 29.259 29.460 -0.023 0.000 0.977 68 W HN 0.284 nan 8.180 nan 0.000 0.573 69 W N 4.039 125.109 121.300 -0.384 0.000 1.903 69 W HA 0.326 5.377 4.660 0.652 0.000 0.349 69 W C -1.498 174.991 176.519 -0.050 0.000 0.814 69 W CA -3.003 54.212 57.345 -0.217 0.000 2.728 69 W CB -0.421 28.792 29.460 -0.413 0.000 1.621 69 W HN -0.220 nan 8.180 nan 0.000 0.644 70 P HA -0.183 nan 4.420 nan 0.000 0.216 70 P C 1.571 178.929 177.300 0.096 0.000 1.150 70 P CA 2.394 65.526 63.100 0.053 0.000 0.837 70 P CB -0.266 31.446 31.700 0.020 0.000 0.786 71 T N -3.740 110.843 114.554 0.048 0.000 3.118 71 T HA 0.044 4.791 4.350 0.662 0.000 0.260 71 T C 1.545 176.167 174.700 -0.130 0.000 1.139 71 T CA 0.287 62.373 62.100 -0.023 0.000 1.085 71 T CB -0.855 67.994 68.868 -0.032 0.000 0.934 71 T HN -0.107 nan 8.240 nan 0.000 0.518 72 L N -0.257 120.841 121.223 -0.208 0.000 2.558 72 L HA 0.460 5.197 4.340 0.662 0.000 0.225 72 L C -0.098 176.454 176.870 -0.531 0.000 1.128 72 L CA 0.370 54.870 54.840 -0.568 0.000 0.868 72 L CB -0.391 41.014 42.059 -1.090 0.000 1.006 72 L HN 0.250 nan 8.230 nan 0.000 0.454 73 F N -0.567 119.255 119.950 -0.213 0.000 2.425 73 F HA 0.660 5.584 4.527 0.662 0.000 0.331 73 F C 0.993 176.729 175.800 -0.108 0.000 1.085 73 F CA -0.329 57.584 58.000 -0.145 0.000 1.028 73 F CB 1.332 40.190 39.000 -0.237 0.000 1.177 73 F HN -0.025 nan 8.300 nan 0.000 0.487 74 G N 1.873 110.738 108.800 0.107 0.000 2.423 74 G HA2 -0.074 4.283 3.960 0.662 0.000 0.684 74 G HA3 -0.074 4.283 3.960 0.662 0.000 0.684 74 G C -1.459 173.453 174.900 0.019 0.000 1.309 74 G CA -1.209 43.930 45.100 0.066 0.000 0.950 74 G HN 0.673 nan 8.290 nan 0.000 0.587 75 Q N 0.033 119.842 119.800 0.015 0.000 2.337 75 Q HA 0.416 5.153 4.340 0.662 0.000 0.270 75 Q C 1.568 177.554 176.000 -0.025 0.000 1.002 75 Q CA 1.606 57.406 55.803 -0.005 0.000 0.888 75 Q CB 0.351 29.087 28.738 -0.003 0.000 1.222 75 Q HN 2.491 nan 8.270 nan 0.000 0.400 76 G N 2.920 111.699 108.800 -0.035 0.000 2.189 76 G HA2 -0.253 4.104 3.960 0.662 0.000 0.267 76 G HA3 -0.253 4.104 3.960 0.662 0.000 0.267 76 G C 0.068 174.927 174.900 -0.068 0.000 0.975 76 G CA 0.214 45.286 45.100 -0.046 0.000 0.644 76 G HN 0.510 nan 8.290 nan 0.000 0.537 77 R N -0.340 120.109 120.500 -0.086 0.000 2.606 77 R HA 0.785 5.522 4.340 0.662 0.000 0.249 77 R C 1.765 177.938 176.300 -0.212 0.000 1.127 77 R CA 0.009 56.011 56.100 -0.162 0.000 1.133 77 R CB -0.069 30.123 30.300 -0.180 0.000 1.243 77 R HN 0.392 nan 8.270 nan 0.000 0.558 78 A N 0.906 123.484 122.820 -0.405 0.000 1.865 78 A HA -0.106 4.611 4.320 0.662 0.000 0.217 78 A C 0.558 177.899 177.584 -0.405 0.000 1.191 78 A CA 1.346 53.072 52.037 -0.518 0.000 0.623 78 A CB -0.488 17.951 19.000 -0.933 0.000 0.826 78 A HN 0.434 nan 8.150 nan 0.000 0.444 79 F N 1.535 121.212 119.950 -0.456 0.000 2.626 79 F HA 0.262 5.186 4.527 0.661 0.000 0.353 79 F C 0.170 175.827 175.800 -0.238 0.000 1.230 79 F CA -1.807 55.886 58.000 -0.512 0.000 1.298 79 F CB -0.629 37.639 39.000 -1.219 0.000 1.670 79 F HN 0.106 nan 8.300 nan 0.000 0.633 80 D N 1.601 122.111 120.400 0.182 0.000 2.374 80 D HA -0.002 5.035 4.640 0.662 0.000 0.240 80 D C 1.340 177.728 176.300 0.147 0.000 1.229 80 D CA 0.145 54.215 54.000 0.115 0.000 0.895 80 D CB 0.913 41.749 40.800 0.060 0.000 1.046 80 D HN 0.459 nan 8.370 nan 0.000 0.498 81 T N -0.298 114.342 114.554 0.143 0.000 3.163 81 T HA -0.096 4.651 4.350 0.662 0.000 0.260 81 T C 1.490 176.259 174.700 0.115 0.000 1.156 81 T CA 0.685 62.894 62.100 0.182 0.000 1.072 81 T CB -0.131 68.879 68.868 0.237 0.000 0.937 81 T HN 0.245 nan 8.240 nan 0.000 0.528 82 S N 0.555 116.281 115.700 0.044 0.000 2.517 82 S HA 0.252 5.118 4.470 0.662 0.000 0.214 82 S C 1.898 176.453 174.600 -0.074 0.000 0.991 82 S CA -0.634 57.566 58.200 0.000 0.000 0.906 82 S CB -0.024 63.171 63.200 -0.008 0.000 0.789 82 S HN 0.501 nan 8.310 nan 0.000 0.513 83 R N -0.756 119.637 120.500 -0.178 0.000 2.221 83 R HA 0.362 5.099 4.340 0.662 0.000 0.195 83 R C -0.463 175.589 176.300 -0.414 0.000 0.956 83 R CA 0.356 56.203 56.100 -0.422 0.000 1.064 83 R CB 0.271 30.093 30.300 -0.796 0.000 1.049 83 R HN 0.414 nan 8.270 nan 0.000 0.534 84 Y N -0.817 119.523 120.300 0.066 0.000 2.524 84 Y HA 0.303 5.250 4.550 0.663 0.000 0.344 84 Y C -0.734 175.269 175.900 0.171 0.000 1.012 84 Y CA -1.514 56.639 58.100 0.088 0.000 1.068 84 Y CB 1.540 40.027 38.460 0.044 0.000 1.249 84 Y HN -0.167 nan 8.280 nan 0.000 0.468 85 F N 4.990 125.059 119.950 0.199 0.000 2.368 85 F HA 0.441 5.366 4.527 0.663 0.000 0.362 85 F C -0.879 174.991 175.800 0.117 0.000 1.137 85 F CA -1.157 56.923 58.000 0.134 0.000 1.161 85 F CB -0.073 38.968 39.000 0.069 0.000 1.265 85 F HN 0.192 nan 8.300 nan 0.000 0.530 86 I N 7.941 128.420 120.570 -0.151 0.000 2.365 86 I HA 0.364 4.931 4.170 0.662 0.000 0.291 86 I C -0.140 175.810 176.117 -0.277 0.000 1.004 86 I CA -0.549 60.657 61.300 -0.156 0.000 1.311 86 I CB 1.152 39.176 38.000 0.040 0.000 1.401 86 I HN 0.608 nan 8.210 nan 0.000 0.491 87 I N 6.172 126.554 120.570 -0.313 0.000 2.619 87 I HA 0.455 5.022 4.170 0.662 0.000 0.292 87 I C -1.403 174.644 176.117 -0.116 0.000 1.100 87 I CA -0.285 60.836 61.300 -0.298 0.000 1.043 87 I CB 2.209 39.925 38.000 -0.473 0.000 1.239 87 I HN 0.719 nan 8.210 nan 0.000 0.420 88 C N 8.103 127.381 119.300 -0.037 0.000 2.396 88 C HA 0.741 5.598 4.460 0.662 0.000 0.321 88 C C -1.069 173.886 174.990 -0.059 0.000 1.233 88 C CA -0.519 58.501 59.018 0.003 0.000 1.440 88 C CB 0.498 28.337 27.740 0.166 0.000 2.110 88 C HN 0.687 nan 8.230 nan 0.000 0.473 89 L N 5.448 126.582 121.223 -0.149 0.000 2.334 89 L HA 0.518 5.255 4.340 0.662 0.000 0.276 89 L C 0.508 177.287 176.870 -0.153 0.000 1.014 89 L CA -0.062 54.627 54.840 -0.252 0.000 0.815 89 L CB 0.933 42.549 42.059 -0.739 0.000 1.268 89 L HN 0.711 nan 8.230 nan 0.000 0.428 90 N N 1.312 120.033 118.700 0.036 0.000 2.497 90 N HA 0.129 5.266 4.740 0.662 0.000 0.271 90 N C -0.888 174.813 175.510 0.317 0.000 1.142 90 N CA -0.396 52.786 53.050 0.222 0.000 0.965 90 N CB 0.491 39.084 38.487 0.177 0.000 1.077 90 N HN 0.448 nan 8.380 nan 0.000 0.462 91 Y N 2.180 122.734 120.300 0.422 0.000 2.550 91 Y HA 0.025 4.972 4.550 0.660 0.000 0.343 91 Y C 0.932 176.927 175.900 0.158 0.000 1.245 91 Y CA -0.784 57.433 58.100 0.196 0.000 1.462 91 Y CB 0.640 39.107 38.460 0.011 0.000 1.340 91 Y HN 0.257 nan 8.280 nan 0.000 0.604 92 L N 1.812 123.202 121.223 0.278 0.000 2.456 92 L HA 0.174 4.911 4.340 0.662 0.000 0.272 92 L C 1.201 178.162 176.870 0.152 0.000 1.189 92 L CA 0.911 55.868 54.840 0.195 0.000 0.846 92 L CB 0.182 42.392 42.059 0.252 0.000 1.111 92 L HN 1.095 nan 8.230 nan 0.000 0.475 93 G N 1.515 110.253 108.800 -0.102 0.000 2.213 93 G HA2 -0.264 4.093 3.960 0.662 0.000 0.236 93 G HA3 -0.264 4.093 3.960 0.662 0.000 0.236 93 G C 0.302 175.118 174.900 -0.140 0.000 0.991 93 G CA 0.166 45.180 45.100 -0.142 0.000 0.629 93 G HN 0.648 nan 8.290 nan 0.000 0.517 94 S N 1.192 116.850 115.700 -0.069 0.000 2.616 94 S HA 0.647 5.514 4.470 0.662 0.000 0.277 94 S C -0.775 173.634 174.600 -0.317 0.000 1.234 94 S CA -0.724 57.437 58.200 -0.064 0.000 1.028 94 S CB 1.712 65.031 63.200 0.199 0.000 0.988 94 S HN 0.088 nan 8.310 nan 0.000 0.522 95 P HA 0.137 nan 4.420 nan 0.000 0.249 95 P C 0.012 177.025 177.300 -0.478 0.000 1.229 95 P CA 0.404 63.037 63.100 -0.779 0.000 0.788 95 P CB -0.112 30.710 31.700 -1.464 0.000 1.072 96 F N 0.158 120.087 119.950 -0.034 0.000 2.713 96 F HA 0.465 5.388 4.527 0.660 0.000 0.294 96 F C 1.832 177.652 175.800 0.034 0.000 1.152 96 F CA 0.272 58.289 58.000 0.029 0.000 1.385 96 F CB -0.234 38.791 39.000 0.042 0.000 0.981 96 F HN 0.092 nan 8.300 nan 0.000 0.514 97 G N -1.120 107.764 108.800 0.139 0.000 2.699 97 G HA2 -0.206 4.150 3.960 0.662 0.000 0.198 97 G HA3 -0.206 4.150 3.960 0.662 0.000 0.198 97 G C 0.525 175.474 174.900 0.082 0.000 1.033 97 G CA -0.190 44.972 45.100 0.103 0.000 0.728 97 G HN 0.193 nan 8.290 nan 0.000 0.484 98 S N 1.016 116.771 115.700 0.092 0.000 2.614 98 S HA 0.663 5.530 4.470 0.662 0.000 0.265 98 S C 0.866 175.481 174.600 0.025 0.000 1.303 98 S CA 0.246 58.504 58.200 0.095 0.000 1.000 98 S CB 1.308 64.600 63.200 0.154 0.000 0.935 98 S HN 1.588 nan 8.310 nan 0.000 0.551 99 A N 0.920 123.770 122.820 0.050 0.000 2.567 99 A HA 0.524 5.241 4.320 0.662 0.000 0.240 99 A C 0.784 178.087 177.584 -0.468 0.000 1.053 99 A CA 0.579 52.616 52.037 -0.001 0.000 0.755 99 A CB -0.780 18.352 19.000 0.220 0.000 0.978 99 A HN 1.068 nan 8.150 nan 0.000 0.507 100 G N 1.467 109.773 108.800 -0.824 0.000 2.489 100 G HA2 0.495 4.852 3.960 0.662 0.000 0.305 100 G HA3 0.495 4.852 3.960 0.662 0.000 0.305 100 G C -2.599 171.776 174.900 -0.874 0.000 1.311 100 G CA -0.118 44.033 45.100 -1.581 0.000 0.813 100 G HN 0.219 nan 8.290 nan 0.000 0.480 101 P HA -0.031 nan 4.420 nan 0.000 0.217 101 P C 1.593 178.883 177.300 -0.018 0.000 1.148 101 P CA 1.479 64.529 63.100 -0.084 0.000 0.834 101 P CB 0.153 31.825 31.700 -0.047 0.000 0.783 102 C N -1.590 117.653 119.300 -0.095 0.000 2.618 102 C HA 0.172 5.029 4.460 0.662 0.000 0.264 102 C C 1.406 176.405 174.990 0.015 0.000 1.334 102 C CA 0.056 59.057 59.018 -0.027 0.000 1.731 102 C CB -1.543 26.171 27.740 -0.044 0.000 1.852 102 C HN 0.263 nan 8.230 nan 0.000 0.566 103 S N 1.027 116.755 115.700 0.046 0.000 2.617 103 S HA 0.532 5.398 4.470 0.662 0.000 0.283 103 S C -3.092 171.561 174.600 0.088 0.000 1.189 103 S CA -1.241 57.010 58.200 0.084 0.000 1.036 103 S CB 0.907 64.164 63.200 0.095 0.000 1.014 103 S HN 0.009 nan 8.310 nan 0.000 0.522 104 P HA 0.164 nan 4.420 nan 0.000 0.268 104 P C -0.911 176.214 177.300 -0.291 0.000 1.204 104 P CA 0.085 63.130 63.100 -0.093 0.000 0.768 104 P CB 0.230 31.901 31.700 -0.047 0.000 0.842 105 D N 5.029 125.142 120.400 -0.479 0.000 2.339 105 D HA 0.086 5.123 4.640 0.662 0.000 0.241 105 D C -1.268 174.828 176.300 -0.339 0.000 1.183 105 D CA -2.312 51.209 54.000 -0.798 0.000 0.859 105 D CB 0.657 41.047 40.800 -0.682 0.000 1.067 105 D HN 0.180 nan 8.370 nan 0.000 0.484 106 P HA -0.080 nan 4.420 nan 0.000 0.220 106 P C 0.152 177.416 177.300 -0.060 0.000 1.148 106 P CA 0.692 63.745 63.100 -0.078 0.000 0.803 106 P CB 0.474 32.174 31.700 0.000 0.000 0.782 107 D N -0.598 119.760 120.400 -0.070 0.000 2.325 107 D HA 0.280 5.317 4.640 0.662 0.000 0.225 107 D C 0.892 177.162 176.300 -0.050 0.000 1.096 107 D CA 0.157 54.134 54.000 -0.038 0.000 0.844 107 D CB 0.169 40.963 40.800 -0.010 0.000 0.925 107 D HN 0.178 nan 8.370 nan 0.000 0.513 113 P HA 0.002 nan 4.420 nan 0.000 0.272 113 P C 0.068 177.350 177.300 -0.030 0.000 1.240 113 P CA -0.006 63.062 63.100 -0.054 0.000 0.791 113 P CB 0.489 32.186 31.700 -0.005 0.000 0.978 114 Y N 0.803 121.129 120.300 0.042 0.000 2.207 114 Y HA -0.176 4.771 4.550 0.662 0.000 0.287 114 Y C 2.267 178.201 175.900 0.056 0.000 1.156 114 Y CA 2.022 60.179 58.100 0.095 0.000 1.182 114 Y CB -1.018 37.586 38.460 0.241 0.000 0.979 114 Y HN 0.700 nan 8.280 nan 0.000 0.521 115 G N 0.207 109.110 108.800 0.171 0.000 2.611 115 G HA2 -0.415 3.941 3.960 0.662 0.000 0.301 115 G HA3 -0.415 3.941 3.960 0.662 0.000 0.301 115 G C 1.218 176.179 174.900 0.101 0.000 1.233 115 G CA 0.668 45.794 45.100 0.043 0.000 0.993 115 G HN 0.733 nan 8.290 nan 0.000 0.553 116 A N -0.819 122.032 122.820 0.052 0.000 2.209 116 A HA 0.250 4.967 4.320 0.662 0.000 0.212 116 A C 2.014 179.678 177.584 0.133 0.000 1.158 116 A CA 2.167 54.266 52.037 0.102 0.000 0.742 116 A CB -0.205 18.816 19.000 0.035 0.000 0.790 116 A HN 0.410 nan 8.150 nan 0.000 0.472 117 K N -0.910 119.581 120.400 0.151 0.000 2.404 117 K HA 0.172 4.889 4.320 0.662 0.000 0.194 117 K C -0.160 176.543 176.600 0.173 0.000 1.023 117 K CA -0.445 55.930 56.287 0.147 0.000 1.094 117 K CB -0.589 31.995 32.500 0.139 0.000 0.841 117 K HN 0.515 nan 8.250 nan 0.000 0.523 118 F N 3.571 123.550 119.950 0.048 0.000 2.578 118 F HA 0.052 4.975 4.527 0.661 0.000 0.381 118 F C -1.694 174.051 175.800 -0.091 0.000 1.069 118 F CA -1.823 56.099 58.000 -0.131 0.000 1.231 118 F CB 0.375 39.264 39.000 -0.185 0.000 1.086 118 F HN -0.043 nan 8.300 nan 0.000 0.564 119 P HA 0.024 nan 4.420 nan 0.000 0.267 119 P C -0.823 176.226 177.300 -0.418 0.000 1.200 119 P CA -0.148 62.640 63.100 -0.519 0.000 0.772 119 P CB 0.434 31.800 31.700 -0.557 0.000 0.855 120 R N 1.392 121.785 120.500 -0.178 0.000 2.538 120 R HA 0.193 4.930 4.340 0.662 0.000 0.282 120 R C 0.560 176.797 176.300 -0.105 0.000 1.009 120 R CA 0.533 56.582 56.100 -0.085 0.000 1.063 120 R CB -0.485 29.788 30.300 -0.045 0.000 0.945 120 R HN 0.581 nan 8.270 nan 0.000 0.414 121 T N -1.659 112.869 114.554 -0.042 0.000 2.924 121 T HA 0.520 5.267 4.350 0.662 0.000 0.291 121 T C 0.290 174.967 174.700 -0.038 0.000 1.045 121 T CA -0.850 61.236 62.100 -0.023 0.000 1.015 121 T CB 2.088 70.989 68.868 0.054 0.000 1.103 121 T HN 0.564 nan 8.240 nan 0.000 0.496 122 T N -0.548 113.975 114.554 -0.052 0.000 2.949 122 T HA 0.490 5.237 4.350 0.662 0.000 0.287 122 T C 1.492 176.095 174.700 -0.163 0.000 1.034 122 T CA -1.156 60.885 62.100 -0.097 0.000 1.018 122 T CB 0.631 69.445 68.868 -0.090 0.000 1.135 122 T HN 0.413 nan 8.240 nan 0.000 0.532 123 I N 0.678 121.089 120.570 -0.265 0.000 2.208 123 I HA -0.147 4.420 4.170 0.662 0.000 0.245 123 I C 2.738 178.626 176.117 -0.382 0.000 1.097 123 I CA 1.517 62.498 61.300 -0.532 0.000 1.363 123 I CB -1.248 36.400 38.000 -0.587 0.000 1.051 123 I HN 0.747 nan 8.210 nan 0.000 0.413 124 R N 0.596 120.950 120.500 -0.243 0.000 2.081 124 R HA -0.176 4.561 4.340 0.662 0.000 0.235 124 R C 1.918 178.151 176.300 -0.113 0.000 1.131 124 R CA 1.470 57.450 56.100 -0.199 0.000 0.960 124 R CB -0.351 29.846 30.300 -0.172 0.000 0.856 124 R HN 0.408 nan 8.270 nan 0.000 0.436 125 D N 0.771 121.143 120.400 -0.047 0.000 2.116 125 D HA -0.165 4.872 4.640 0.662 0.000 0.193 125 D C 1.474 177.775 176.300 0.002 0.000 0.998 125 D CA 1.277 55.339 54.000 0.103 0.000 0.836 125 D CB -0.302 40.575 40.800 0.127 0.000 0.951 125 D HN 0.177 nan 8.370 nan 0.000 0.449 126 D N 0.221 120.555 120.400 -0.111 0.000 2.084 126 D HA -0.106 4.931 4.640 0.662 0.000 0.194 126 D C 2.361 178.410 176.300 -0.419 0.000 0.990 126 D CA 0.534 54.364 54.000 -0.285 0.000 0.826 126 D CB -0.374 40.413 40.800 -0.023 0.000 0.971 126 D HN 0.061 nan 8.370 nan 0.000 0.453 127 V N 0.974 120.732 119.914 -0.261 0.000 2.392 127 V HA -0.253 4.264 4.120 0.662 0.000 0.249 127 V C 2.496 178.427 176.094 -0.272 0.000 1.059 127 V CA 1.651 63.677 62.300 -0.457 0.000 1.051 127 V CB -0.374 31.053 31.823 -0.661 0.000 0.658 127 V HN 0.098 nan 8.190 nan 0.000 0.455 128 R N -0.701 119.757 120.500 -0.070 0.000 2.073 128 R HA 0.036 4.773 4.340 0.662 0.000 0.229 128 R C 2.302 178.674 176.300 0.120 0.000 1.120 128 R CA 1.453 57.646 56.100 0.155 0.000 0.967 128 R CB -0.279 30.213 30.300 0.320 0.000 0.862 128 R HN 0.442 nan 8.270 nan 0.000 0.436 129 I N 0.057 120.510 120.570 -0.195 0.000 2.439 129 I HA -0.243 4.324 4.170 0.662 0.000 0.251 129 I C 1.527 177.638 176.117 -0.010 0.000 1.139 129 I CA 1.335 62.360 61.300 -0.459 0.000 1.438 129 I CB 0.021 37.367 38.000 -1.091 0.000 1.085 129 I HN 0.341 nan 8.210 nan 0.000 0.427 130 H N -0.488 118.598 119.070 0.027 0.000 2.357 130 H HA -0.191 4.762 4.556 0.661 0.000 0.301 130 H C 2.243 177.744 175.328 0.288 0.000 1.082 130 H CA 0.935 57.101 56.048 0.197 0.000 1.342 130 H CB 0.099 30.110 29.762 0.414 0.000 1.389 130 H HN 0.145 nan 8.280 nan 0.000 0.511 131 R N 1.591 122.337 120.500 0.411 0.000 2.091 131 R HA -0.155 4.582 4.340 0.662 0.000 0.238 131 R C 2.137 178.539 176.300 0.170 0.000 1.136 131 R CA 1.592 57.890 56.100 0.330 0.000 0.959 131 R CB -0.294 30.084 30.300 0.130 0.000 0.856 131 R HN 0.404 nan 8.270 nan 0.000 0.437 132 Q N -0.572 119.310 119.800 0.137 0.000 2.096 132 Q HA -0.144 4.593 4.340 0.662 0.000 0.204 132 Q C 2.070 178.115 176.000 0.076 0.000 0.982 132 Q CA 1.972 57.834 55.803 0.099 0.000 0.850 132 Q CB -0.058 28.748 28.738 0.113 0.000 0.901 132 Q HN 0.257 nan 8.270 nan 0.000 0.422 133 V N 1.180 121.139 119.914 0.076 0.000 2.358 133 V HA -0.248 4.269 4.120 0.662 0.000 0.246 133 V C 2.230 178.312 176.094 -0.020 0.000 1.047 133 V CA 1.426 63.729 62.300 0.005 0.000 1.035 133 V CB -0.551 31.239 31.823 -0.055 0.000 0.658 133 V HN 0.348 nan 8.190 nan 0.000 0.452 134 L N -0.197 121.056 121.223 0.051 0.000 2.083 134 L HA -0.192 4.545 4.340 0.662 0.000 0.209 134 L C 2.377 179.287 176.870 0.068 0.000 1.083 134 L CA 1.528 56.411 54.840 0.073 0.000 0.752 134 L CB -0.860 41.309 42.059 0.183 0.000 0.899 134 L HN 0.334 nan 8.230 nan 0.000 0.433 135 D N -0.030 120.408 120.400 0.063 0.000 2.117 135 D HA -0.196 4.840 4.640 0.662 0.000 0.197 135 D C 2.251 178.563 176.300 0.019 0.000 0.987 135 D CA 1.096 55.114 54.000 0.030 0.000 0.829 135 D CB -0.133 40.672 40.800 0.008 0.000 0.961 135 D HN 0.188 nan 8.370 nan 0.000 0.460 136 R N 0.263 120.774 120.500 0.019 0.000 2.096 136 R HA -0.017 4.720 4.340 0.662 0.000 0.235 136 R C 2.109 178.410 176.300 0.002 0.000 1.127 136 R CA 0.661 56.770 56.100 0.014 0.000 0.968 136 R CB -0.161 30.153 30.300 0.024 0.000 0.861 136 R HN 0.190 nan 8.270 nan 0.000 0.440 137 L N -0.455 120.759 121.223 -0.014 0.000 2.552 137 L HA 0.142 4.879 4.340 0.662 0.000 0.227 137 L C 1.127 177.969 176.870 -0.047 0.000 1.146 137 L CA 0.620 55.441 54.840 -0.032 0.000 0.858 137 L CB 0.109 42.140 42.059 -0.047 0.000 0.969 137 L HN 0.575 nan 8.230 nan 0.000 0.451 138 G N 0.157 108.945 108.800 -0.019 0.000 2.137 138 G HA2 -0.235 4.121 3.960 0.662 0.000 0.237 138 G HA3 -0.235 4.121 3.960 0.662 0.000 0.237 138 G C 0.171 175.062 174.900 -0.013 0.000 1.002 138 G CA -0.032 45.056 45.100 -0.019 0.000 0.702 138 G HN 0.089 nan 8.290 nan 0.000 0.515 139 V N 0.047 119.971 119.914 0.016 0.000 2.572 139 V HA 0.294 4.811 4.120 0.662 0.000 0.291 139 V C 1.623 177.783 176.094 0.109 0.000 1.039 139 V CA 0.843 63.170 62.300 0.046 0.000 1.055 139 V CB 1.237 33.112 31.823 0.087 0.000 0.969 139 V HN 0.496 nan 8.190 nan 0.000 0.482 140 R N 2.211 122.763 120.500 0.086 0.000 2.221 140 R HA 0.268 5.005 4.340 0.662 0.000 0.195 140 R C 0.542 176.938 176.300 0.160 0.000 0.956 140 R CA 0.090 56.266 56.100 0.128 0.000 1.064 140 R CB 0.642 30.980 30.300 0.064 0.000 1.049 140 R HN 0.748 nan 8.270 nan 0.000 0.534 141 Q N 0.387 120.201 119.800 0.024 0.000 2.377 141 Q HA 0.415 5.151 4.340 0.662 0.000 0.279 141 Q C -1.693 174.171 176.000 -0.227 0.000 1.049 141 Q CA -0.620 55.114 55.803 -0.114 0.000 0.825 141 Q CB 2.303 31.023 28.738 -0.031 0.000 1.401 141 Q HN 0.023 nan 8.270 nan 0.000 0.404 142 I N 2.603 122.931 120.570 -0.403 0.000 2.339 142 I HA 0.320 4.887 4.170 0.662 0.000 0.290 142 I C 0.793 176.785 176.117 -0.208 0.000 0.994 142 I CA -0.131 60.967 61.300 -0.336 0.000 1.191 142 I CB 1.752 39.446 38.000 -0.510 0.000 1.343 142 I HN 0.897 nan 8.210 nan 0.000 0.458 143 A N 5.346 128.078 122.820 -0.147 0.000 1.930 143 A HA 0.425 5.142 4.320 0.662 0.000 0.217 143 A C 1.027 178.513 177.584 -0.162 0.000 1.175 143 A CA 1.426 53.392 52.037 -0.119 0.000 0.627 143 A CB -0.032 18.932 19.000 -0.060 0.000 0.815 143 A HN 0.788 nan 8.150 nan 0.000 0.443 144 A N -1.843 120.856 122.820 -0.202 0.000 2.577 144 A HA 0.531 5.248 4.320 0.662 0.000 0.297 144 A C -1.006 176.478 177.584 -0.166 0.000 1.060 144 A CA 0.152 52.101 52.037 -0.147 0.000 0.697 144 A CB 0.773 19.686 19.000 -0.144 0.000 1.281 144 A HN 1.262 nan 8.150 nan 0.000 0.402 145 V N 2.428 122.286 119.914 -0.093 0.000 2.459 145 V HA 0.795 5.311 4.120 0.662 0.000 0.295 145 V C -1.099 175.010 176.094 0.027 0.000 1.029 145 V CA -0.316 61.919 62.300 -0.107 0.000 0.874 145 V CB 1.325 33.002 31.823 -0.243 0.000 0.985 145 V HN 0.975 nan 8.190 nan 0.000 0.438 146 V N 5.886 125.828 119.914 0.047 0.000 2.588 146 V HA 0.988 5.505 4.120 0.662 0.000 0.304 146 V C 0.400 176.634 176.094 0.232 0.000 1.042 146 V CA 0.205 62.608 62.300 0.172 0.000 0.877 146 V CB 1.482 33.475 31.823 0.282 0.000 0.996 146 V HN 1.273 nan 8.190 nan 0.000 0.425 147 G N 2.542 111.491 108.800 0.249 0.000 2.733 147 G HA2 0.736 5.093 3.960 0.662 0.000 0.297 147 G HA3 0.736 5.093 3.960 0.662 0.000 0.297 147 G C -1.306 173.642 174.900 0.079 0.000 1.452 147 G CA 0.031 45.256 45.100 0.209 0.000 0.940 147 G HN 1.089 nan 8.290 nan 0.000 0.547 148 A N 1.323 124.067 122.820 -0.126 0.000 2.350 148 A HA 0.970 5.687 4.320 0.662 0.000 0.324 148 A C 0.816 178.092 177.584 -0.514 0.000 1.118 148 A CA 0.681 52.397 52.037 -0.535 0.000 0.783 148 A CB 1.353 19.485 19.000 -1.448 0.000 1.236 148 A HN 2.526 nan 8.150 nan 0.000 0.457 149 S N 0.596 116.057 115.700 -0.399 0.000 4.118 149 S HA -0.333 4.534 4.470 0.662 0.000 0.624 149 S C 1.655 176.200 174.600 -0.092 0.000 1.929 149 S CA 1.947 60.045 58.200 -0.171 0.000 4.219 149 S CB -1.748 61.472 63.200 0.035 0.000 0.206 149 S HN 1.679 nan 8.310 nan 0.000 0.525 150 M N 1.319 120.971 119.600 0.087 0.000 2.082 150 M HA -0.075 4.802 4.480 0.662 0.000 0.258 150 M C 1.949 178.276 176.300 0.044 0.000 1.069 150 M CA 2.780 58.122 55.300 0.071 0.000 1.102 150 M CB -1.027 31.539 32.600 -0.057 0.000 1.336 150 M HN 0.694 nan 8.290 nan 0.000 0.404 151 G N -1.202 107.640 108.800 0.069 0.000 2.470 151 G HA2 -0.102 4.255 3.960 0.662 0.000 0.220 151 G HA3 -0.102 4.255 3.960 0.662 0.000 0.220 151 G C 1.319 176.313 174.900 0.155 0.000 1.121 151 G CA 0.702 45.903 45.100 0.168 0.000 0.766 151 G HN 0.647 nan 8.290 nan 0.000 0.553 152 G N 0.512 109.335 108.800 0.039 0.000 2.484 152 G HA2 -0.069 4.288 3.960 0.662 0.000 0.218 152 G HA3 -0.069 4.288 3.960 0.662 0.000 0.218 152 G C 1.768 176.695 174.900 0.046 0.000 1.130 152 G CA 0.648 45.775 45.100 0.045 0.000 0.784 152 G HN 0.447 nan 8.290 nan 0.000 0.543 153 M N -0.391 119.173 119.600 -0.059 0.000 2.160 153 M HA 0.064 4.941 4.480 0.662 0.000 0.264 153 M C 2.343 178.576 176.300 -0.111 0.000 1.073 153 M CA 1.080 56.206 55.300 -0.291 0.000 1.142 153 M CB -0.378 31.726 32.600 -0.825 0.000 1.358 153 M HN 0.197 nan 8.290 nan 0.000 0.422 154 H N 0.029 119.061 119.070 -0.063 0.000 2.353 154 H HA -0.123 4.829 4.556 0.660 0.000 0.298 154 H C 2.194 177.726 175.328 0.339 0.000 1.103 154 H CA 2.147 58.256 56.048 0.103 0.000 1.293 154 H CB -0.872 29.012 29.762 0.204 0.000 1.372 154 H HN 0.304 nan 8.280 nan 0.000 0.501 155 T N 0.797 115.623 114.554 0.453 0.000 2.635 155 T HA -0.174 4.573 4.350 0.662 0.000 0.267 155 T C 2.194 177.099 174.700 0.342 0.000 1.040 155 T CA 1.480 63.824 62.100 0.407 0.000 1.156 155 T CB -0.430 68.586 68.868 0.247 0.000 0.863 155 T HN 0.186 nan 8.240 nan 0.000 0.430 156 L N 0.700 122.080 121.223 0.262 0.000 2.046 156 L HA -0.108 4.629 4.340 0.662 0.000 0.208 156 L C 2.946 180.035 176.870 0.365 0.000 1.077 156 L CA 1.184 56.182 54.840 0.265 0.000 0.747 156 L CB -0.537 41.684 42.059 0.270 0.000 0.896 156 L HN 0.184 nan 8.230 nan 0.000 0.432 157 E N -0.440 119.937 120.200 0.295 0.000 2.058 157 E HA -0.249 4.498 4.350 0.662 0.000 0.194 157 E C 2.004 178.693 176.600 0.149 0.000 0.997 157 E CA 1.527 58.040 56.400 0.188 0.000 0.801 157 E CB -0.393 29.270 29.700 -0.061 0.000 0.746 157 E HN 0.540 nan 8.360 nan 0.000 0.450 158 W N 1.282 122.693 121.300 0.185 0.000 2.325 158 W HA -0.220 4.835 4.660 0.658 0.000 0.299 158 W C 2.574 179.229 176.519 0.227 0.000 1.215 158 W CA 1.445 58.944 57.345 0.257 0.000 1.244 158 W CB -0.402 29.234 29.460 0.293 0.000 1.140 158 W HN 0.107 nan 8.180 nan 0.000 0.523 159 A N -0.647 122.379 122.820 0.343 0.000 1.978 159 A HA -0.205 4.511 4.320 0.662 0.000 0.220 159 A C 1.564 179.123 177.584 -0.041 0.000 1.170 159 A CA 1.352 53.448 52.037 0.099 0.000 0.636 159 A CB -1.242 17.692 19.000 -0.110 0.000 0.810 159 A HN 0.335 nan 8.150 nan 0.000 0.448 160 F N -1.603 118.379 119.950 0.053 0.000 2.699 160 F HA 0.047 4.969 4.527 0.659 0.000 0.298 160 F C 1.575 177.381 175.800 0.009 0.000 1.154 160 F CA 0.409 58.396 58.000 -0.021 0.000 1.457 160 F CB -0.501 38.427 39.000 -0.120 0.000 1.106 160 F HN 0.246 nan 8.300 nan 0.000 0.585 161 F N 0.372 120.494 119.950 0.287 0.000 2.451 161 F HA 0.149 5.073 4.527 0.662 0.000 0.299 161 F C 1.614 177.547 175.800 0.222 0.000 1.101 161 F CA 0.568 58.727 58.000 0.264 0.000 1.436 161 F CB -0.479 38.775 39.000 0.423 0.000 1.074 161 F HN 0.034 nan 8.300 nan 0.000 0.553 162 G N 0.118 109.118 108.800 0.334 0.000 2.663 162 G HA2 -0.162 4.194 3.960 0.662 0.000 0.686 162 G HA3 -0.162 4.194 3.960 0.662 0.000 0.686 162 G C -2.325 172.692 174.900 0.195 0.000 1.288 162 G CA -0.554 44.668 45.100 0.202 0.000 0.836 162 G HN -0.084 nan 8.290 nan 0.000 0.584 163 P HA 0.037 nan 4.420 nan 0.000 0.233 163 P C 1.164 178.525 177.300 0.101 0.000 1.167 163 P CA 1.257 64.412 63.100 0.092 0.000 0.770 163 P CB 0.186 31.922 31.700 0.059 0.000 0.837 164 E N -1.468 118.812 120.200 0.135 0.000 2.107 164 E HA -0.175 4.572 4.350 0.662 0.000 0.191 164 E C 1.631 178.347 176.600 0.193 0.000 0.982 164 E CA 0.999 57.482 56.400 0.138 0.000 0.809 164 E CB -0.271 29.510 29.700 0.136 0.000 0.756 164 E HN 0.293 nan 8.360 nan 0.000 0.459 165 Y N 0.012 120.365 120.300 0.089 0.000 2.500 165 Y HA 0.157 5.104 4.550 0.662 0.000 0.284 165 Y C 0.347 176.304 175.900 0.095 0.000 1.118 165 Y CA 0.331 58.479 58.100 0.081 0.000 1.241 165 Y CB 0.929 39.436 38.460 0.079 0.000 1.171 165 Y HN -0.326 nan 8.280 nan 0.000 0.540 166 V N 3.282 123.234 119.914 0.063 0.000 2.350 166 V HA 0.311 4.828 4.120 0.662 0.000 0.285 166 V C 0.376 176.481 176.094 0.019 0.000 1.014 166 V CA -0.535 61.758 62.300 -0.012 0.000 0.831 166 V CB 1.551 33.477 31.823 0.172 0.000 1.000 166 V HN 0.242 nan 8.190 nan 0.000 0.433 167 R N 2.600 123.081 120.500 -0.033 0.000 2.140 167 R HA 0.247 4.984 4.340 0.662 0.000 0.213 167 R C 0.131 176.430 176.300 -0.001 0.000 1.059 167 R CA 0.591 56.681 56.100 -0.017 0.000 1.000 167 R CB 0.391 30.665 30.300 -0.043 0.000 0.910 167 R HN 0.496 nan 8.270 nan 0.000 0.455 168 K N 0.616 121.020 120.400 0.006 0.000 2.532 168 K HA 0.432 5.149 4.320 0.662 0.000 0.265 168 K C -1.173 175.511 176.600 0.139 0.000 0.948 168 K CA -0.678 55.661 56.287 0.086 0.000 0.842 168 K CB 2.835 35.331 32.500 -0.007 0.000 1.392 168 K HN -0.059 nan 8.250 nan 0.000 0.436 169 I N -2.125 118.581 120.570 0.225 0.000 2.730 169 I HA 0.602 5.169 4.170 0.662 0.000 0.298 169 I C -0.865 175.342 176.117 0.151 0.000 1.089 169 I CA -1.084 60.315 61.300 0.165 0.000 1.041 169 I CB 2.202 40.275 38.000 0.122 0.000 1.235 169 I HN 0.185 nan 8.210 nan 0.000 0.423 170 V N 5.023 125.005 119.914 0.113 0.000 2.383 170 V HA 0.387 4.904 4.120 0.662 0.000 0.264 170 V C -2.382 173.760 176.094 0.080 0.000 1.001 170 V CA -1.140 61.185 62.300 0.041 0.000 0.828 170 V CB 0.905 32.769 31.823 0.068 0.000 1.069 170 V HN 0.658 nan 8.190 nan 0.000 0.451 171 P HA 0.425 nan 4.420 nan 0.000 0.282 171 P C -0.662 176.710 177.300 0.120 0.000 1.262 171 P CA 0.069 63.230 63.100 0.102 0.000 0.773 171 P CB 1.489 33.251 31.700 0.104 0.000 0.879 172 I N 2.063 122.695 120.570 0.103 0.000 2.436 172 I HA 0.444 5.010 4.170 0.662 0.000 0.289 172 I C 0.337 176.515 176.117 0.101 0.000 1.010 172 I CA -1.073 60.294 61.300 0.113 0.000 1.098 172 I CB 1.805 39.841 38.000 0.060 0.000 1.266 172 I HN 0.431 nan 8.210 nan 0.000 0.434 173 A N 3.365 126.376 122.820 0.317 0.000 2.519 173 A HA -0.146 4.571 4.320 0.662 0.000 0.297 173 A C 0.175 177.886 177.584 0.211 0.000 1.472 173 A CA 1.417 53.721 52.037 0.446 0.000 0.739 173 A CB -1.666 17.565 19.000 0.384 0.000 1.096 173 A HN 0.854 nan 8.150 nan 0.000 0.414 174 T N -1.153 113.522 114.554 0.202 0.000 2.647 174 T HA 0.860 5.607 4.350 0.662 0.000 0.295 174 T C -0.043 174.532 174.700 -0.208 0.000 1.126 174 T CA 0.619 62.513 62.100 -0.344 0.000 1.040 174 T CB 1.455 70.242 68.868 -0.134 0.000 1.472 174 T HN 2.025 nan 8.240 nan 0.000 0.500 175 S N -0.941 114.717 115.700 -0.069 0.000 2.697 175 S HA 0.474 5.341 4.470 0.662 0.000 0.289 175 S C 0.672 175.415 174.600 0.237 0.000 1.149 175 S CA -0.581 57.703 58.200 0.140 0.000 0.850 175 S CB 0.986 64.402 63.200 0.359 0.000 1.151 175 S HN 0.797 nan 8.310 nan 0.000 0.491 176 C N 0.569 119.961 119.300 0.154 0.000 2.590 176 C HA 0.430 5.286 4.460 0.662 0.000 0.272 176 C C 1.112 175.966 174.990 -0.227 0.000 1.338 176 C CA 0.016 59.074 59.018 0.067 0.000 1.746 176 C CB -1.327 26.418 27.740 0.009 0.000 2.020 176 C HN 0.909 nan 8.230 nan 0.000 0.531 177 R N -0.501 119.955 120.500 -0.073 0.000 2.712 177 R HA 0.453 5.190 4.340 0.662 0.000 0.272 177 R C -1.235 175.137 176.300 0.120 0.000 1.032 177 R CA -0.624 55.389 56.100 -0.145 0.000 0.874 177 R CB 0.397 30.612 30.300 -0.142 0.000 1.256 177 R HN -0.063 nan 8.270 nan 0.000 0.468 178 Q N 1.608 121.490 119.800 0.135 0.000 2.304 178 Q HA 0.158 4.894 4.340 0.662 0.000 0.301 178 Q C -0.809 175.263 176.000 0.120 0.000 1.063 178 Q CA 0.650 56.550 55.803 0.163 0.000 0.947 178 Q CB 0.759 29.583 28.738 0.144 0.000 1.201 178 Q HN 0.673 nan 8.270 nan 0.000 0.389 179 S N 1.724 117.508 115.700 0.141 0.000 2.621 179 S HA 0.660 5.527 4.470 0.662 0.000 0.302 179 S C 0.998 175.684 174.600 0.143 0.000 1.093 179 S CA -0.506 57.775 58.200 0.135 0.000 1.017 179 S CB 1.633 64.931 63.200 0.162 0.000 1.077 179 S HN 0.758 nan 8.310 nan 0.000 0.517 180 G N 0.720 109.600 108.800 0.133 0.000 2.422 180 G HA2 -0.172 4.185 3.960 0.662 0.000 0.218 180 G HA3 -0.172 4.185 3.960 0.662 0.000 0.218 180 G C 1.113 176.115 174.900 0.170 0.000 1.146 180 G CA 0.432 45.605 45.100 0.121 0.000 0.769 180 G HN 0.842 nan 8.290 nan 0.000 0.547 181 W N 0.630 121.932 121.300 0.003 0.000 2.315 181 W HA -0.245 4.813 4.660 0.665 0.000 0.323 181 W C 2.433 179.014 176.519 0.103 0.000 1.233 181 W CA 1.661 59.022 57.345 0.028 0.000 1.267 181 W CB -0.574 28.919 29.460 0.055 0.000 1.160 181 W HN 0.277 nan 8.180 nan 0.000 0.474 182 C N 0.639 120.036 119.300 0.161 0.000 2.429 182 C HA -0.118 4.739 4.460 0.662 0.000 0.277 182 C C 3.122 178.207 174.990 0.159 0.000 1.262 182 C CA 1.589 60.649 59.018 0.070 0.000 1.733 182 C CB -1.668 26.087 27.740 0.025 0.000 2.010 182 C HN 0.512 nan 8.230 nan 0.000 0.483 183 A N 0.677 123.574 122.820 0.128 0.000 1.940 183 A HA -0.010 4.707 4.320 0.662 0.000 0.219 183 A C 2.358 179.971 177.584 0.050 0.000 1.176 183 A CA 2.216 54.327 52.037 0.123 0.000 0.631 183 A CB -0.849 18.208 19.000 0.096 0.000 0.814 183 A HN 0.596 nan 8.150 nan 0.000 0.446 184 A N -1.637 121.143 122.820 -0.066 0.000 1.898 184 A HA -0.128 4.589 4.320 0.662 0.000 0.216 184 A C 2.010 179.390 177.584 -0.339 0.000 1.181 184 A CA 1.249 53.148 52.037 -0.229 0.000 0.620 184 A CB -0.833 17.956 19.000 -0.352 0.000 0.819 184 A HN 0.756 nan 8.150 nan 0.000 0.442 185 W N -1.492 119.575 121.300 -0.388 0.000 2.381 185 W HA -0.046 5.011 4.660 0.661 0.000 0.301 185 W C 1.928 178.136 176.519 -0.518 0.000 1.205 185 W CA 0.620 57.624 57.345 -0.568 0.000 1.285 185 W CB -0.319 28.622 29.460 -0.865 0.000 1.133 185 W HN 0.357 nan 8.180 nan 0.000 0.521 186 F N -0.208 119.767 119.950 0.041 0.000 2.293 186 F HA -0.102 4.818 4.527 0.656 0.000 0.297 186 F C 2.312 178.129 175.800 0.028 0.000 1.089 186 F CA 1.369 59.394 58.000 0.042 0.000 1.377 186 F CB -0.558 38.471 39.000 0.048 0.000 1.051 186 F HN -0.205 nan 8.300 nan 0.000 0.511 187 E N 0.385 120.662 120.200 0.129 0.000 2.072 187 E HA -0.132 4.615 4.350 0.662 0.000 0.190 187 E C 2.021 178.611 176.600 -0.016 0.000 0.982 187 E CA 1.948 58.388 56.400 0.065 0.000 0.803 187 E CB -0.594 29.140 29.700 0.056 0.000 0.755 187 E HN 0.181 nan 8.360 nan 0.000 0.453 188 T N 1.009 115.522 114.554 -0.067 0.000 2.635 188 T HA -0.251 4.496 4.350 0.662 0.000 0.267 188 T C 1.803 176.457 174.700 -0.078 0.000 1.040 188 T CA 1.925 63.967 62.100 -0.095 0.000 1.156 188 T CB -0.348 68.428 68.868 -0.154 0.000 0.863 188 T HN 0.322 nan 8.240 nan 0.000 0.430 189 Q N 0.351 120.124 119.800 -0.045 0.000 2.061 189 Q HA -0.078 4.659 4.340 0.662 0.000 0.204 189 Q C 2.692 178.651 176.000 -0.068 0.000 0.984 189 Q CA 1.307 57.097 55.803 -0.021 0.000 0.846 189 Q CB -0.185 28.611 28.738 0.096 0.000 0.902 189 Q HN 0.452 nan 8.270 nan 0.000 0.421 190 R N 0.556 120.996 120.500 -0.100 0.000 2.081 190 R HA -0.151 4.586 4.340 0.662 0.000 0.235 190 R C 2.319 178.122 176.300 -0.828 0.000 1.131 190 R CA 1.433 57.276 56.100 -0.428 0.000 0.960 190 R CB -0.200 29.852 30.300 -0.415 0.000 0.856 190 R HN 0.392 nan 8.270 nan 0.000 0.436 191 Q N -0.053 119.473 119.800 -0.456 0.000 2.152 191 Q HA -0.226 4.511 4.340 0.662 0.000 0.206 191 Q C 2.372 178.276 176.000 -0.159 0.000 0.985 191 Q CA 1.660 57.341 55.803 -0.203 0.000 0.863 191 Q CB -0.350 28.382 28.738 -0.010 0.000 0.904 191 Q HN 0.437 nan 8.270 nan 0.000 0.422 192 C N 0.279 119.479 119.300 -0.167 0.000 2.401 192 C HA -0.174 4.683 4.460 0.662 0.000 0.276 192 C C 2.514 177.411 174.990 -0.155 0.000 1.233 192 C CA 0.614 59.555 59.018 -0.127 0.000 1.753 192 C CB -0.956 26.712 27.740 -0.120 0.000 2.029 192 C HN 0.463 nan 8.230 nan 0.000 0.478 193 I N -0.638 119.769 120.570 -0.270 0.000 2.233 193 I HA -0.172 4.395 4.170 0.662 0.000 0.243 193 I C 2.426 178.312 176.117 -0.386 0.000 1.093 193 I CA 1.484 62.588 61.300 -0.328 0.000 1.380 193 I CB -0.608 37.159 38.000 -0.389 0.000 1.067 193 I HN 0.228 nan 8.210 nan 0.000 0.413 194 Y N 0.973 121.021 120.300 -0.420 0.000 2.193 194 Y HA -0.278 4.669 4.550 0.662 0.000 0.285 194 Y C 2.150 178.034 175.900 -0.027 0.000 1.166 194 Y CA 0.909 58.829 58.100 -0.301 0.000 1.181 194 Y CB -1.120 37.283 38.460 -0.096 0.000 0.976 194 Y HN 0.265 nan 8.280 nan 0.000 0.520 195 D N -0.743 119.721 120.400 0.107 0.000 2.349 195 D HA -0.045 4.992 4.640 0.662 0.000 0.215 195 D C 0.173 176.521 176.300 0.080 0.000 1.016 195 D CA 0.374 54.432 54.000 0.096 0.000 0.870 195 D CB -0.182 40.651 40.800 0.054 0.000 0.917 195 D HN 0.237 nan 8.370 nan 0.000 0.524 196 D N 1.365 121.806 120.400 0.068 0.000 2.371 196 D HA 0.009 5.046 4.640 0.662 0.000 0.256 196 D C -1.417 174.963 176.300 0.134 0.000 1.193 196 D CA -1.629 52.413 54.000 0.070 0.000 0.881 196 D CB 1.873 42.690 40.800 0.029 0.000 1.143 196 D HN -0.016 nan 8.370 nan 0.000 0.473 197 P HA -0.094 nan 4.420 nan 0.000 0.225 197 P C 0.751 178.119 177.300 0.113 0.000 1.148 197 P CA 0.731 63.894 63.100 0.105 0.000 0.779 197 P CB 0.394 32.135 31.700 0.068 0.000 0.780 198 K N -1.428 119.036 120.400 0.107 0.000 2.432 198 K HA -0.084 4.633 4.320 0.662 0.000 0.196 198 K C 2.016 178.717 176.600 0.169 0.000 1.038 198 K CA 0.295 56.644 56.287 0.103 0.000 0.986 198 K CB -0.379 32.151 32.500 0.051 0.000 0.782 198 K HN 0.177 nan 8.250 nan 0.000 0.485 199 Y N 1.170 121.515 120.300 0.075 0.000 2.200 199 Y HA -0.136 4.811 4.550 0.663 0.000 0.290 199 Y C 0.513 176.568 175.900 0.258 0.000 1.137 199 Y CA 1.053 59.247 58.100 0.155 0.000 1.163 199 Y CB 0.207 38.759 38.460 0.153 0.000 0.988 199 Y HN -0.070 nan 8.280 nan 0.000 0.518 200 L N 2.046 123.297 121.223 0.046 0.000 3.634 200 L HA -0.373 4.364 4.340 0.662 0.000 0.423 200 L C -0.255 176.465 176.870 -0.250 0.000 1.253 200 L CA 0.836 55.642 54.840 -0.057 0.000 0.885 200 L CB -1.834 40.228 42.059 0.005 0.000 1.789 200 L HN 0.492 nan 8.230 nan 0.000 0.904 201 D N -0.522 119.611 120.400 -0.444 0.000 3.012 201 D HA -0.222 4.815 4.640 0.662 0.000 0.222 201 D C 1.317 177.229 176.300 -0.647 0.000 1.167 201 D CA 2.054 55.768 54.000 -0.476 0.000 0.854 201 D CB -0.914 39.791 40.800 -0.159 0.000 1.107 201 D HN 1.013 nan 8.370 nan 0.000 0.421 202 G N -0.308 107.840 108.800 -1.088 0.000 2.176 202 G HA2 -0.295 4.062 3.960 0.662 0.000 0.232 202 G HA3 -0.295 4.062 3.960 0.662 0.000 0.232 202 G C 0.554 175.239 174.900 -0.358 0.000 0.986 202 G CA 0.391 45.221 45.100 -0.450 0.000 0.643 202 G HN 0.383 nan 8.290 nan 0.000 0.522 203 E N 0.220 120.246 120.200 -0.291 0.000 2.437 203 E HA 0.166 4.912 4.350 0.662 0.000 0.189 203 E C 0.907 177.394 176.600 -0.189 0.000 1.054 203 E CA -0.199 56.066 56.400 -0.225 0.000 0.874 203 E CB -0.318 29.305 29.700 -0.130 0.000 1.011 203 E HN 0.823 nan 8.360 nan 0.000 0.474 204 Y N 0.744 121.006 120.300 -0.063 0.000 2.683 204 Y HA 0.130 5.076 4.550 0.661 0.000 0.340 204 Y C 0.398 176.305 175.900 0.012 0.000 1.245 204 Y CA -1.436 56.660 58.100 -0.006 0.000 1.485 204 Y CB 0.116 38.599 38.460 0.039 0.000 1.328 204 Y HN -0.237 nan 8.280 nan 0.000 0.603 205 D N 2.071 122.563 120.400 0.152 0.000 2.424 205 D HA -0.021 5.016 4.640 0.662 0.000 0.244 205 D C 0.799 177.244 176.300 0.242 0.000 1.134 205 D CA -0.040 54.024 54.000 0.106 0.000 0.881 205 D CB 1.384 42.232 40.800 0.080 0.000 1.191 205 D HN 0.632 nan 8.370 nan 0.000 0.445 206 V N 3.151 123.156 119.914 0.151 0.000 2.828 206 V HA -0.149 4.367 4.120 0.662 0.000 0.260 206 V C 0.663 176.868 176.094 0.186 0.000 1.101 206 V CA 1.833 64.272 62.300 0.232 0.000 1.123 206 V CB -0.291 31.614 31.823 0.136 0.000 0.704 206 V HN 0.613 nan 8.190 nan 0.000 0.493 207 D N -0.621 119.847 120.400 0.112 0.000 2.369 207 D HA 0.137 5.174 4.640 0.662 0.000 0.211 207 D C 0.175 176.514 176.300 0.066 0.000 1.077 207 D CA 0.263 54.297 54.000 0.058 0.000 0.842 207 D CB 0.476 41.284 40.800 0.014 0.000 0.947 207 D HN 0.454 nan 8.370 nan 0.000 0.509 208 D N 1.087 121.554 120.400 0.112 0.000 2.739 208 D HA 0.050 5.087 4.640 0.662 0.000 0.335 208 D C -0.033 176.313 176.300 0.077 0.000 1.216 208 D CA -0.321 53.730 54.000 0.085 0.000 0.808 208 D CB 0.290 41.142 40.800 0.086 0.000 1.121 208 D HN -0.194 nan 8.370 nan 0.000 0.499 209 Q N 0.917 120.716 119.800 -0.001 0.000 2.474 209 Q HA 0.145 4.882 4.340 0.662 0.000 0.256 209 Q C -1.935 173.930 176.000 -0.224 0.000 1.048 209 Q CA -1.076 54.578 55.803 -0.249 0.000 0.922 209 Q CB 0.211 28.856 28.738 -0.156 0.000 1.288 209 Q HN 0.317 nan 8.270 nan 0.000 0.484 210 P HA 0.005 nan 4.420 nan 0.000 0.249 210 P C 0.603 177.834 177.300 -0.114 0.000 1.737 210 P CA 0.239 63.257 63.100 -0.137 0.000 1.128 210 P CB -0.047 31.606 31.700 -0.079 0.000 1.942 211 V N 3.123 122.989 119.914 -0.082 0.000 2.358 211 V HA -0.214 4.303 4.120 0.662 0.000 0.246 211 V C 2.629 178.692 176.094 -0.052 0.000 1.047 211 V CA 1.640 63.901 62.300 -0.064 0.000 1.035 211 V CB -0.593 31.205 31.823 -0.042 0.000 0.658 211 V HN 0.324 nan 8.190 nan 0.000 0.452 212 R N 0.464 120.939 120.500 -0.042 0.000 2.073 212 R HA -0.102 4.635 4.340 0.662 0.000 0.234 212 R C 2.426 178.694 176.300 -0.054 0.000 1.134 212 R CA 1.620 57.697 56.100 -0.038 0.000 0.952 212 R CB -1.582 28.703 30.300 -0.024 0.000 0.850 212 R HN 0.545 nan 8.270 nan 0.000 0.433 213 G N 1.168 109.930 108.800 -0.064 0.000 2.491 213 G HA2 -0.244 4.113 3.960 0.662 0.000 0.218 213 G HA3 -0.244 4.113 3.960 0.662 0.000 0.218 213 G C 1.688 176.519 174.900 -0.116 0.000 1.180 213 G CA 0.608 45.651 45.100 -0.094 0.000 0.774 213 G HN 0.214 nan 8.290 nan 0.000 0.562 214 L N -0.031 121.127 121.223 -0.107 0.000 2.012 214 L HA -0.110 4.627 4.340 0.662 0.000 0.210 214 L C 3.004 179.853 176.870 -0.035 0.000 1.073 214 L CA 1.601 56.386 54.840 -0.092 0.000 0.748 214 L CB -0.462 41.551 42.059 -0.077 0.000 0.891 214 L HN 0.342 nan 8.230 nan 0.000 0.431 215 E N -0.720 119.465 120.200 -0.026 0.000 2.065 215 E HA -0.249 4.498 4.350 0.662 0.000 0.201 215 E C 1.990 178.542 176.600 -0.080 0.000 1.016 215 E CA 2.153 58.536 56.400 -0.028 0.000 0.818 215 E CB -0.153 29.525 29.700 -0.037 0.000 0.749 215 E HN 0.491 nan 8.360 nan 0.000 0.453 216 T N 0.664 115.164 114.554 -0.090 0.000 2.777 216 T HA -0.111 4.636 4.350 0.662 0.000 0.266 216 T C 1.986 176.603 174.700 -0.139 0.000 1.040 216 T CA 1.037 63.076 62.100 -0.102 0.000 1.141 216 T CB -0.277 68.542 68.868 -0.082 0.000 0.868 216 T HN 0.270 nan 8.240 nan 0.000 0.444 217 A N 1.907 124.628 122.820 -0.166 0.000 1.892 217 A HA -0.192 4.525 4.320 0.662 0.000 0.218 217 A C 2.299 179.715 177.584 -0.280 0.000 1.188 217 A CA 2.150 54.062 52.037 -0.208 0.000 0.631 217 A CB -0.545 18.284 19.000 -0.286 0.000 0.822 217 A HN 0.333 nan 8.150 nan 0.000 0.447 218 R N -0.115 120.185 120.500 -0.334 0.000 2.090 218 R HA 0.008 4.745 4.340 0.662 0.000 0.228 218 R C 2.008 178.110 176.300 -0.330 0.000 1.110 218 R CA 1.771 57.607 56.100 -0.440 0.000 0.973 218 R CB -0.387 29.581 30.300 -0.554 0.000 0.869 218 R HN 0.565 nan 8.270 nan 0.000 0.440 219 K N -0.050 120.209 120.400 -0.236 0.000 2.044 219 K HA -0.161 4.556 4.320 0.662 0.000 0.210 219 K C 1.993 178.447 176.600 -0.243 0.000 1.049 219 K CA 2.121 58.285 56.287 -0.205 0.000 0.927 219 K CB -0.310 32.103 32.500 -0.145 0.000 0.713 219 K HN 0.184 nan 8.250 nan 0.000 0.443 220 I N 0.743 121.165 120.570 -0.246 0.000 2.142 220 I HA -0.300 4.267 4.170 0.662 0.000 0.240 220 I C 2.526 178.343 176.117 -0.501 0.000 1.078 220 I CA 1.252 62.380 61.300 -0.288 0.000 1.343 220 I CB -0.446 37.446 38.000 -0.180 0.000 1.046 220 I HN 0.180 nan 8.210 nan 0.000 0.405 221 A N 1.078 123.571 122.820 -0.545 0.000 1.892 221 A HA -0.263 4.454 4.320 0.662 0.000 0.218 221 A C 2.087 178.989 177.584 -1.136 0.000 1.188 221 A CA 2.261 53.773 52.037 -0.875 0.000 0.631 221 A CB -0.852 17.794 19.000 -0.590 0.000 0.822 221 A HN 0.439 nan 8.150 nan 0.000 0.447 222 N N 0.008 118.320 118.700 -0.646 0.000 2.149 222 N HA -0.118 5.019 4.740 0.662 0.000 0.188 222 N C 1.624 176.979 175.510 -0.259 0.000 1.019 222 N CA 1.415 54.255 53.050 -0.350 0.000 0.857 222 N CB -0.488 37.890 38.487 -0.181 0.000 0.997 222 N HN 0.544 nan 8.380 nan 0.000 0.426 223 L N 0.545 121.584 121.223 -0.307 0.000 2.109 223 L HA -0.094 4.643 4.340 0.662 0.000 0.207 223 L C 2.394 179.082 176.870 -0.303 0.000 1.086 223 L CA 1.377 56.086 54.840 -0.218 0.000 0.760 223 L CB -0.835 41.105 42.059 -0.197 0.000 0.910 223 L HN 0.304 nan 8.230 nan 0.000 0.437 224 T N -3.330 110.874 114.554 -0.582 0.000 2.929 224 T HA -0.217 4.530 4.350 0.662 0.000 0.271 224 T C 1.572 176.148 174.700 -0.206 0.000 1.085 224 T CA 1.016 62.734 62.100 -0.638 0.000 1.125 224 T CB -0.459 67.742 68.868 -1.112 0.000 0.874 224 T HN 0.196 nan 8.240 nan 0.000 0.494 225 Y N 1.589 121.825 120.300 -0.106 0.000 2.544 225 Y HA 0.396 5.341 4.550 0.657 0.000 0.286 225 Y C 1.504 177.463 175.900 0.097 0.000 1.141 225 Y CA -0.749 57.401 58.100 0.084 0.000 1.299 225 Y CB -0.215 38.291 38.460 0.077 0.000 1.030 225 Y HN 0.233 nan 8.280 nan 0.000 0.543 226 K N 0.167 120.670 120.400 0.172 0.000 2.393 226 K HA 0.571 5.288 4.320 0.662 0.000 0.241 226 K C 0.318 176.989 176.600 0.119 0.000 1.055 226 K CA -0.405 55.969 56.287 0.145 0.000 0.951 226 K CB 1.412 33.984 32.500 0.120 0.000 1.285 226 K HN 0.043 nan 8.250 nan 0.000 0.500 227 S N -1.148 114.614 115.700 0.105 0.000 2.671 227 S HA 0.292 5.159 4.470 0.662 0.000 0.299 227 S C 0.871 175.513 174.600 0.070 0.000 1.116 227 S CA -0.783 57.469 58.200 0.086 0.000 0.912 227 S CB 2.351 65.602 63.200 0.085 0.000 1.130 227 S HN 0.659 nan 8.310 nan 0.000 0.501 228 K N 0.825 121.260 120.400 0.060 0.000 2.009 228 K HA -0.019 4.698 4.320 0.662 0.000 0.210 228 K C -1.065 175.566 176.600 0.051 0.000 1.049 228 K CA 1.887 58.206 56.287 0.054 0.000 0.929 228 K CB -1.396 31.131 32.500 0.047 0.000 0.714 228 K HN 0.457 nan 8.250 nan 0.000 0.440 229 P HA -0.138 nan 4.420 nan 0.000 0.216 229 P C 0.833 178.154 177.300 0.033 0.000 1.150 229 P CA 1.851 64.968 63.100 0.029 0.000 0.837 229 P CB -0.054 31.656 31.700 0.017 0.000 0.786 230 A N -0.873 121.974 122.820 0.045 0.000 1.873 230 A HA -0.176 4.541 4.320 0.662 0.000 0.215 230 A C 2.121 179.734 177.584 0.048 0.000 1.186 230 A CA 1.799 53.863 52.037 0.046 0.000 0.616 230 A CB -1.385 17.655 19.000 0.067 0.000 0.823 230 A HN 0.028 nan 8.150 nan 0.000 0.442 231 M N -0.021 119.627 119.600 0.079 0.000 2.229 231 M HA -0.097 4.780 4.480 0.662 0.000 0.264 231 M C 1.184 177.562 176.300 0.130 0.000 1.063 231 M CA 1.246 56.620 55.300 0.123 0.000 1.114 231 M CB -1.423 31.260 32.600 0.138 0.000 1.387 231 M HN 0.324 nan 8.290 nan 0.000 0.420 232 D N 0.230 120.685 120.400 0.093 0.000 2.178 232 D HA -0.107 4.930 4.640 0.662 0.000 0.202 232 D C 1.955 178.314 176.300 0.099 0.000 0.974 232 D CA 0.890 54.949 54.000 0.099 0.000 0.841 232 D CB -0.080 40.758 40.800 0.064 0.000 0.953 232 D HN 0.468 nan 8.370 nan 0.000 0.478 233 E N 0.173 120.400 120.200 0.046 0.000 2.107 233 E HA -0.058 4.689 4.350 0.662 0.000 0.191 233 E C 2.111 178.701 176.600 -0.017 0.000 0.982 233 E CA 0.501 56.917 56.400 0.026 0.000 0.809 233 E CB 0.143 29.835 29.700 -0.013 0.000 0.756 233 E HN 0.177 nan 8.360 nan 0.000 0.459 234 R N -0.563 119.843 120.500 -0.157 0.000 2.090 234 R HA 0.029 4.766 4.340 0.662 0.000 0.228 234 R C 0.025 175.778 176.300 -0.912 0.000 1.110 234 R CA 0.734 56.501 56.100 -0.555 0.000 0.973 234 R CB 0.244 30.137 30.300 -0.679 0.000 0.869 234 R HN -0.016 nan 8.270 nan 0.000 0.440 235 F N 0.241 120.142 119.950 -0.082 0.000 2.562 235 F HA 0.293 5.216 4.527 0.659 0.000 0.319 235 F C -0.390 175.389 175.800 -0.033 0.000 1.154 235 F CA -1.209 56.709 58.000 -0.136 0.000 0.931 235 F CB 1.715 40.636 39.000 -0.132 0.000 1.198 235 F HN 0.070 nan 8.300 nan 0.000 0.444 236 H N 0.101 119.233 119.070 0.103 0.000 3.037 236 H HA 0.659 5.612 4.556 0.661 0.000 0.355 236 H C -1.235 174.121 175.328 0.047 0.000 1.263 236 H CA -1.403 54.680 56.048 0.057 0.000 1.129 236 H CB 1.045 30.817 29.762 0.016 0.000 1.861 236 H HN 0.492 nan 8.280 nan 0.000 0.546 237 M N 1.667 121.384 119.600 0.195 0.000 2.240 237 M HA 0.453 5.330 4.480 0.662 0.000 0.333 237 M C 0.569 176.981 176.300 0.187 0.000 1.110 237 M CA -0.307 55.068 55.300 0.124 0.000 1.173 237 M CB 1.012 33.663 32.600 0.085 0.000 1.458 237 M HN 0.861 nan 8.290 nan 0.000 0.458 238 A N 3.567 126.451 122.820 0.106 0.000 2.483 238 A HA 0.401 5.117 4.320 0.662 0.000 0.238 238 A C -1.970 175.659 177.584 0.074 0.000 1.070 238 A CA -1.168 50.929 52.037 0.100 0.000 0.770 238 A CB -0.924 18.108 19.000 0.053 0.000 1.008 238 A HN 0.598 nan 8.150 nan 0.000 0.497 239 P HA 0.125 nan 4.420 nan 0.000 0.263 239 P C 0.729 178.042 177.300 0.023 0.000 1.175 239 P CA 0.585 63.703 63.100 0.029 0.000 0.761 239 P CB 0.019 31.729 31.700 0.018 0.000 0.794 270 P HA 0.105 nan 4.420 nan 0.000 0.274 270 P C 0.896 178.258 177.300 0.103 0.000 1.237 270 P CA -0.130 62.944 63.100 -0.043 0.000 0.793 270 P CB 0.643 32.329 31.700 -0.022 0.000 0.977 271 I N 0.972 121.572 120.570 0.050 0.000 2.248 271 I HA -0.235 4.332 4.170 0.662 0.000 0.248 271 I C 1.821 177.924 176.117 -0.024 0.000 1.107 271 I CA 1.856 63.172 61.300 0.026 0.000 1.373 271 I CB -1.640 36.370 38.000 0.017 0.000 1.055 271 I HN 0.383 nan 8.210 nan 0.000 0.418 272 E N 1.032 121.232 120.200 -0.000 0.000 2.204 272 E HA -0.107 4.640 4.350 0.662 0.000 0.195 272 E C 2.193 178.788 176.600 -0.009 0.000 0.990 272 E CA 1.298 57.692 56.400 -0.009 0.000 0.821 272 E CB -0.344 29.359 29.700 0.005 0.000 0.750 272 E HN 0.509 nan 8.360 nan 0.000 0.477 273 A N 0.221 123.063 122.820 0.037 0.000 2.206 273 A HA -0.002 4.715 4.320 0.662 0.000 0.211 273 A C 2.209 179.766 177.584 -0.046 0.000 1.158 273 A CA 0.335 52.430 52.037 0.097 0.000 0.761 273 A CB -0.203 18.947 19.000 0.249 0.000 0.801 273 A HN 0.134 nan 8.150 nan 0.000 0.473 274 V N -0.372 119.304 119.914 -0.398 0.000 2.332 274 V HA -0.246 4.271 4.120 0.662 0.000 0.248 274 V C 2.828 178.783 176.094 -0.232 0.000 1.055 274 V CA 2.337 64.185 62.300 -0.752 0.000 1.038 274 V CB -0.676 30.755 31.823 -0.652 0.000 0.651 274 V HN 0.691 nan 8.190 nan 0.000 0.450 275 S N -0.484 115.143 115.700 -0.121 0.000 2.372 275 S HA -0.283 4.584 4.470 0.662 0.000 0.227 275 S C 2.328 176.934 174.600 0.010 0.000 1.044 275 S CA 2.535 60.709 58.200 -0.044 0.000 1.050 275 S CB -0.431 62.752 63.200 -0.028 0.000 0.901 275 S HN 0.660 nan 8.310 nan 0.000 0.447 276 S N -0.912 114.817 115.700 0.048 0.000 2.387 276 S HA -0.101 4.766 4.470 0.662 0.000 0.226 276 S C 1.743 176.441 174.600 0.164 0.000 1.026 276 S CA 1.151 59.407 58.200 0.092 0.000 0.972 276 S CB -0.805 62.449 63.200 0.089 0.000 0.814 276 S HN 0.758 nan 8.310 nan 0.000 0.477 277 Y N 1.904 122.235 120.300 0.052 0.000 2.181 277 Y HA -0.069 4.877 4.550 0.660 0.000 0.288 277 Y C 1.845 177.809 175.900 0.107 0.000 1.146 277 Y CA 1.873 60.049 58.100 0.126 0.000 1.164 277 Y CB -0.301 38.262 38.460 0.172 0.000 0.982 277 Y HN 0.263 nan 8.280 nan 0.000 0.515 278 L N -0.261 120.928 121.223 -0.057 0.000 2.027 278 L HA -0.202 4.535 4.340 0.662 0.000 0.206 278 L C 2.694 179.496 176.870 -0.114 0.000 1.074 278 L CA 1.019 55.767 54.840 -0.154 0.000 0.745 278 L CB -0.587 41.433 42.059 -0.065 0.000 0.898 278 L HN 0.112 nan 8.230 nan 0.000 0.433 279 R N -0.372 120.108 120.500 -0.033 0.000 2.083 279 R HA -0.224 4.512 4.340 0.662 0.000 0.237 279 R C 2.180 178.482 176.300 0.003 0.000 1.137 279 R CA 1.843 57.938 56.100 -0.007 0.000 0.951 279 R CB -1.111 29.207 30.300 0.030 0.000 0.851 279 R HN 0.389 nan 8.270 nan 0.000 0.434 280 Y N 2.232 122.491 120.300 -0.069 0.000 2.114 280 Y HA -0.247 4.699 4.550 0.660 0.000 0.284 280 Y C 2.521 178.379 175.900 -0.070 0.000 1.143 280 Y CA 1.605 59.677 58.100 -0.047 0.000 1.135 280 Y CB -0.125 38.326 38.460 -0.015 0.000 0.980 280 Y HN -0.004 nan 8.280 nan 0.000 0.499 281 Q N 0.560 120.230 119.800 -0.217 0.000 2.062 281 Q HA -0.287 4.450 4.340 0.662 0.000 0.209 281 Q C 2.534 178.409 176.000 -0.208 0.000 0.996 281 Q CA 1.924 57.563 55.803 -0.275 0.000 0.859 281 Q CB -1.114 27.430 28.738 -0.322 0.000 0.920 281 Q HN 0.667 nan 8.270 nan 0.000 0.415 282 A N 0.640 123.365 122.820 -0.157 0.000 1.873 282 A HA -0.218 4.499 4.320 0.662 0.000 0.215 282 A C 2.153 179.718 177.584 -0.032 0.000 1.186 282 A CA 1.617 53.607 52.037 -0.078 0.000 0.616 282 A CB -0.569 18.380 19.000 -0.084 0.000 0.823 282 A HN 0.386 nan 8.150 nan 0.000 0.442 283 Q N -0.469 119.279 119.800 -0.087 0.000 2.096 283 Q HA -0.208 4.529 4.340 0.662 0.000 0.204 283 Q C 2.179 178.118 176.000 -0.102 0.000 0.982 283 Q CA 2.044 57.799 55.803 -0.080 0.000 0.850 283 Q CB -0.197 28.498 28.738 -0.072 0.000 0.901 283 Q HN 0.708 nan 8.270 nan 0.000 0.422 284 K N 0.092 120.365 120.400 -0.211 0.000 2.020 284 K HA -0.232 4.485 4.320 0.662 0.000 0.212 284 K C 1.886 178.478 176.600 -0.013 0.000 1.050 284 K CA 1.690 57.862 56.287 -0.191 0.000 0.929 284 K CB -0.317 31.948 32.500 -0.391 0.000 0.714 284 K HN 0.195 nan 8.250 nan 0.000 0.443 285 F N 0.923 120.808 119.950 -0.109 0.000 2.095 285 F HA -0.193 4.733 4.527 0.665 0.000 0.298 285 F C 2.002 177.815 175.800 0.020 0.000 1.104 285 F CA 1.732 59.709 58.000 -0.038 0.000 1.232 285 F CB -0.380 38.564 39.000 -0.093 0.000 0.987 285 F HN 0.123 nan 8.300 nan 0.000 0.475 286 A N 0.193 122.947 122.820 -0.110 0.000 2.070 286 A HA -0.028 4.689 4.320 0.662 0.000 0.220 286 A C 2.207 179.717 177.584 -0.123 0.000 1.159 286 A CA 1.434 53.355 52.037 -0.193 0.000 0.656 286 A CB -1.373 17.593 19.000 -0.056 0.000 0.800 286 A HN 0.532 nan 8.150 nan 0.000 0.453 287 A N -0.313 122.471 122.820 -0.060 0.000 2.123 287 A HA 0.153 4.870 4.320 0.662 0.000 0.214 287 A C 1.944 179.577 177.584 0.081 0.000 1.152 287 A CA 1.571 53.611 52.037 0.003 0.000 0.728 287 A CB -0.330 18.668 19.000 -0.003 0.000 0.814 287 A HN 1.029 nan 8.150 nan 0.000 0.464 288 S N -2.629 113.123 115.700 0.086 0.000 2.749 288 S HA 0.576 5.443 4.470 0.662 0.000 0.246 288 S C -0.325 174.493 174.600 0.364 0.000 1.023 288 S CA -0.582 57.778 58.200 0.266 0.000 1.012 288 S CB -0.356 62.973 63.200 0.215 0.000 0.942 288 S HN 0.266 nan 8.310 nan 0.000 0.531 289 F N 0.979 120.831 119.950 -0.164 0.000 2.662 289 F HA 0.588 5.514 4.527 0.664 0.000 0.312 289 F C -1.542 173.849 175.800 -0.682 0.000 1.113 289 F CA -0.801 56.834 58.000 -0.608 0.000 0.951 289 F CB 1.708 40.247 39.000 -0.769 0.000 1.344 289 F HN 0.115 nan 8.300 nan 0.000 0.462 290 D N 1.606 121.312 120.400 -1.157 0.000 2.192 290 D HA 0.567 5.603 4.640 0.662 0.000 0.246 290 D C 0.311 176.541 176.300 -0.117 0.000 1.042 290 D CA 0.058 53.694 54.000 -0.607 0.000 0.847 290 D CB 2.134 42.457 40.800 -0.794 0.000 1.186 290 D HN 0.648 nan 8.370 nan 0.000 0.461 291 A N 3.734 126.594 122.820 0.067 0.000 1.873 291 A HA -0.180 4.537 4.320 0.662 0.000 0.215 291 A C 1.877 179.664 177.584 0.339 0.000 1.186 291 A CA 1.076 53.226 52.037 0.189 0.000 0.616 291 A CB -0.586 18.427 19.000 0.022 0.000 0.823 291 A HN 0.697 nan 8.150 nan 0.000 0.442 292 N N 0.156 119.114 118.700 0.430 0.000 2.094 292 N HA -0.175 4.962 4.740 0.662 0.000 0.191 292 N C 1.736 177.374 175.510 0.213 0.000 1.023 292 N CA 1.790 55.055 53.050 0.359 0.000 0.857 292 N CB -0.925 37.726 38.487 0.274 0.000 1.013 292 N HN 0.554 nan 8.380 nan 0.000 0.426 293 C N -0.164 119.177 119.300 0.069 0.000 2.440 293 C HA -0.084 4.773 4.460 0.662 0.000 0.278 293 C C 2.479 177.622 174.990 0.256 0.000 1.295 293 C CA -0.176 58.835 59.018 -0.012 0.000 1.738 293 C CB -1.376 26.119 27.740 -0.407 0.000 1.987 293 C HN 0.435 nan 8.230 nan 0.000 0.492 294 Y N 1.488 121.990 120.300 0.335 0.000 2.145 294 Y HA -0.186 4.760 4.550 0.661 0.000 0.286 294 Y C 2.242 178.288 175.900 0.244 0.000 1.145 294 Y CA 1.715 60.067 58.100 0.420 0.000 1.148 294 Y CB -0.285 38.412 38.460 0.396 0.000 0.981 294 Y HN 0.248 nan 8.280 nan 0.000 0.507 295 I N -0.188 120.574 120.570 0.319 0.000 2.127 295 I HA -0.403 4.164 4.170 0.662 0.000 0.241 295 I C 2.681 178.891 176.117 0.156 0.000 1.075 295 I CA 1.439 62.873 61.300 0.224 0.000 1.334 295 I CB -0.842 37.343 38.000 0.308 0.000 1.040 295 I HN 0.303 nan 8.210 nan 0.000 0.405 296 A N 0.678 123.597 122.820 0.165 0.000 1.883 296 A HA -0.235 4.482 4.320 0.662 0.000 0.217 296 A C 2.383 179.996 177.584 0.049 0.000 1.186 296 A CA 1.861 53.981 52.037 0.139 0.000 0.624 296 A CB -0.531 18.573 19.000 0.173 0.000 0.822 296 A HN 0.331 nan 8.150 nan 0.000 0.444 297 M N 0.039 119.643 119.600 0.006 0.000 2.099 297 M HA -0.113 4.763 4.480 0.662 0.000 0.262 297 M C 2.443 178.556 176.300 -0.312 0.000 1.067 297 M CA 2.164 57.394 55.300 -0.116 0.000 1.124 297 M CB -1.848 30.723 32.600 -0.049 0.000 1.353 297 M HN 0.721 nan 8.290 nan 0.000 0.410 298 T N -0.587 113.809 114.554 -0.262 0.000 2.867 298 T HA -0.064 4.683 4.350 0.662 0.000 0.268 298 T C 1.976 176.655 174.700 -0.035 0.000 1.057 298 T CA 0.903 62.890 62.100 -0.189 0.000 1.136 298 T CB -0.782 68.048 68.868 -0.064 0.000 0.874 298 T HN 0.308 nan 8.240 nan 0.000 0.466 299 L N 0.382 121.602 121.223 -0.006 0.000 2.127 299 L HA -0.070 4.667 4.340 0.662 0.000 0.211 299 L C 3.029 179.892 176.870 -0.012 0.000 1.089 299 L CA 1.376 56.241 54.840 0.041 0.000 0.757 299 L CB -0.492 41.610 42.059 0.072 0.000 0.899 299 L HN 0.280 nan 8.230 nan 0.000 0.434 300 K N -0.549 119.777 120.400 -0.124 0.000 2.103 300 K HA -0.201 4.516 4.320 0.662 0.000 0.207 300 K C 2.017 178.533 176.600 -0.140 0.000 1.048 300 K CA 1.436 57.615 56.287 -0.180 0.000 0.930 300 K CB -0.165 32.134 32.500 -0.335 0.000 0.716 300 K HN 0.098 nan 8.250 nan 0.000 0.444 301 F N 1.880 121.751 119.950 -0.132 0.000 2.161 301 F HA -0.231 4.695 4.527 0.665 0.000 0.300 301 F C 1.941 177.736 175.800 -0.008 0.000 1.089 301 F CA 1.378 59.311 58.000 -0.112 0.000 1.282 301 F CB -0.395 38.480 39.000 -0.208 0.000 1.010 301 F HN 0.066 nan 8.300 nan 0.000 0.485 302 D N -0.973 119.534 120.400 0.178 0.000 2.264 302 D HA -0.086 4.951 4.640 0.662 0.000 0.208 302 D C 2.060 178.410 176.300 0.082 0.000 0.966 302 D CA 1.688 55.765 54.000 0.129 0.000 0.864 302 D CB -0.545 40.316 40.800 0.102 0.000 0.933 302 D HN 0.353 nan 8.370 nan 0.000 0.499 303 T N -2.672 111.917 114.554 0.058 0.000 3.105 303 T HA 0.011 4.758 4.350 0.662 0.000 0.253 303 T C 0.566 175.278 174.700 0.021 0.000 1.047 303 T CA -0.513 61.596 62.100 0.015 0.000 0.944 303 T CB -0.289 68.567 68.868 -0.019 0.000 1.016 303 T HN -0.011 nan 8.240 nan 0.000 0.544 304 H N 2.290 121.335 119.070 -0.041 0.000 2.899 304 H HA 0.486 5.436 4.556 0.658 0.000 0.303 304 H C -0.895 174.409 175.328 -0.041 0.000 1.042 304 H CA 0.009 56.021 56.048 -0.060 0.000 1.479 304 H CB 0.293 30.046 29.762 -0.016 0.000 1.493 304 H HN 0.254 nan 8.280 nan 0.000 0.534 305 D N 4.711 124.829 120.400 -0.471 0.000 2.369 305 D HA -0.020 5.017 4.640 0.662 0.000 0.212 305 D C 0.786 176.852 176.300 -0.390 0.000 1.326 305 D CA -0.436 53.304 54.000 -0.432 0.000 0.933 305 D CB 0.057 40.729 40.800 -0.214 0.000 1.516 305 D HN 0.639 nan 8.370 nan 0.000 0.557 306 I N 1.210 121.541 120.570 -0.399 0.000 3.176 306 I HA 0.006 4.573 4.170 0.662 0.000 0.275 306 I C 1.235 177.136 176.117 -0.360 0.000 1.298 306 I CA 1.029 62.130 61.300 -0.333 0.000 1.445 306 I CB -0.105 37.825 38.000 -0.116 0.000 1.075 306 I HN 0.206 nan 8.210 nan 0.000 0.482 307 S N 0.542 116.099 115.700 -0.239 0.000 2.486 307 S HA 0.084 4.951 4.470 0.662 0.000 0.220 307 S C 1.343 175.833 174.600 -0.182 0.000 1.011 307 S CA -0.328 57.762 58.200 -0.183 0.000 0.921 307 S CB -0.344 62.792 63.200 -0.107 0.000 0.785 307 S HN 0.426 nan 8.310 nan 0.000 0.517 308 R N 1.833 122.220 120.500 -0.188 0.000 2.526 308 R HA 0.062 4.798 4.340 0.662 0.000 0.319 308 R C 1.299 177.502 176.300 -0.162 0.000 0.888 308 R CA 1.307 57.313 56.100 -0.156 0.000 1.127 308 R CB -0.884 29.319 30.300 -0.161 0.000 0.888 308 R HN 0.757 nan 8.270 nan 0.000 0.410 309 G N 3.935 112.662 108.800 -0.122 0.000 2.184 309 G HA2 -0.325 4.032 3.960 0.662 0.000 0.264 309 G HA3 -0.325 4.032 3.960 0.662 0.000 0.264 309 G C 0.883 175.714 174.900 -0.116 0.000 0.975 309 G CA 0.637 45.670 45.100 -0.111 0.000 0.642 309 G HN 0.681 nan 8.290 nan 0.000 0.536 310 R N -0.660 119.760 120.500 -0.134 0.000 2.350 310 R HA 0.617 5.354 4.340 0.662 0.000 0.199 310 R C 0.827 177.088 176.300 -0.066 0.000 0.876 310 R CA 0.990 57.015 56.100 -0.125 0.000 1.062 310 R CB 0.792 30.950 30.300 -0.238 0.000 1.263 310 R HN 0.910 nan 8.270 nan 0.000 0.641 311 A N -1.014 121.767 122.820 -0.066 0.000 2.599 311 A HA 0.549 5.266 4.320 0.662 0.000 0.290 311 A C 0.213 177.775 177.584 -0.036 0.000 1.101 311 A CA -0.161 51.857 52.037 -0.032 0.000 0.674 311 A CB 0.946 19.939 19.000 -0.010 0.000 1.277 311 A HN 0.138 nan 8.150 nan 0.000 0.419 312 G N -0.384 108.403 108.800 -0.022 0.000 2.777 312 G HA2 0.410 4.767 3.960 0.662 0.000 0.211 312 G HA3 0.410 4.767 3.960 0.662 0.000 0.211 312 G C 0.561 175.447 174.900 -0.022 0.000 1.149 312 G CA 1.303 46.389 45.100 -0.022 0.000 0.785 312 G HN 1.854 nan 8.290 nan 0.000 0.536 313 S N -1.501 114.188 115.700 -0.019 0.000 2.625 313 S HA 0.493 5.360 4.470 0.662 0.000 0.271 313 S C 0.681 175.271 174.600 -0.016 0.000 1.161 313 S CA -0.772 57.417 58.200 -0.018 0.000 0.820 313 S CB 0.959 64.153 63.200 -0.009 0.000 1.137 313 S HN -0.208 nan 8.310 nan 0.000 0.470 314 I N 1.067 121.627 120.570 -0.017 0.000 2.179 314 I HA 0.017 4.584 4.170 0.662 0.000 0.242 314 I C -0.815 175.309 176.117 0.011 0.000 1.088 314 I CA 0.708 62.002 61.300 -0.010 0.000 1.357 314 I CB -2.739 35.252 38.000 -0.016 0.000 1.051 314 I HN 0.516 nan 8.210 nan 0.000 0.409 315 P HA -0.165 nan 4.420 nan 0.000 0.216 315 P C 1.500 178.816 177.300 0.026 0.000 1.150 315 P CA 1.483 64.592 63.100 0.015 0.000 0.843 315 P CB -0.014 31.691 31.700 0.008 0.000 0.787 316 E N -0.626 119.589 120.200 0.024 0.000 2.107 316 E HA -0.088 4.659 4.350 0.662 0.000 0.191 316 E C 2.127 178.765 176.600 0.063 0.000 0.982 316 E CA 0.986 57.406 56.400 0.033 0.000 0.809 316 E CB -0.530 29.182 29.700 0.020 0.000 0.756 316 E HN 0.138 nan 8.360 nan 0.000 0.459 317 A N 1.353 124.215 122.820 0.069 0.000 1.883 317 A HA -0.178 4.539 4.320 0.662 0.000 0.217 317 A C 2.198 179.920 177.584 0.231 0.000 1.186 317 A CA 1.135 53.260 52.037 0.146 0.000 0.624 317 A CB -0.705 18.338 19.000 0.071 0.000 0.822 317 A HN 0.137 nan 8.150 nan 0.000 0.444 318 L N -0.765 120.541 121.223 0.138 0.000 2.083 318 L HA -0.195 4.541 4.340 0.662 0.000 0.209 318 L C 2.990 179.892 176.870 0.052 0.000 1.083 318 L CA 0.984 55.881 54.840 0.095 0.000 0.752 318 L CB -0.436 41.655 42.059 0.054 0.000 0.899 318 L HN 0.438 nan 8.230 nan 0.000 0.433 319 A N -0.469 122.383 122.820 0.053 0.000 2.070 319 A HA -0.162 4.555 4.320 0.662 0.000 0.220 319 A C 2.161 179.765 177.584 0.034 0.000 1.159 319 A CA 1.337 53.395 52.037 0.036 0.000 0.656 319 A CB -0.475 18.545 19.000 0.034 0.000 0.800 319 A HN 0.425 nan 8.150 nan 0.000 0.453 320 M N -0.579 119.060 119.600 0.064 0.000 2.595 320 M HA 0.202 5.079 4.480 0.662 0.000 0.248 320 M C -0.266 175.988 176.300 -0.077 0.000 1.119 320 M CA 0.500 55.836 55.300 0.059 0.000 1.079 320 M CB -0.063 32.658 32.600 0.203 0.000 1.472 320 M HN 0.189 nan 8.290 nan 0.000 0.501 321 I N 0.547 121.030 120.570 -0.144 0.000 2.308 321 I HA 0.022 4.589 4.170 0.662 0.000 0.293 321 I C 0.942 177.003 176.117 -0.092 0.000 1.078 321 I CA 0.055 61.217 61.300 -0.229 0.000 1.292 321 I CB 0.887 38.739 38.000 -0.248 0.000 1.423 321 I HN 0.025 nan 8.210 nan 0.000 0.493 322 T N 3.760 118.272 114.554 -0.070 0.000 3.014 322 T HA 0.061 4.808 4.350 0.662 0.000 0.250 322 T C 0.734 175.440 174.700 0.009 0.000 1.060 322 T CA 0.042 62.133 62.100 -0.014 0.000 1.040 322 T CB 0.039 68.907 68.868 0.001 0.000 0.971 322 T HN 0.495 nan 8.240 nan 0.000 0.497 323 Q N 2.274 122.079 119.800 0.009 0.000 2.395 323 Q HA 0.208 4.945 4.340 0.662 0.000 0.271 323 Q C -2.517 173.529 176.000 0.077 0.000 1.026 323 Q CA -1.211 54.618 55.803 0.044 0.000 0.900 323 Q CB -0.056 28.713 28.738 0.053 0.000 1.266 323 Q HN 0.113 nan 8.270 nan 0.000 0.430 324 P HA 0.028 nan 4.420 nan 0.000 0.262 324 P C -1.459 176.040 177.300 0.332 0.000 1.182 324 P CA 0.383 63.616 63.100 0.223 0.000 0.761 324 P CB 0.558 32.398 31.700 0.233 0.000 0.795 325 A N 3.585 126.513 122.820 0.180 0.000 2.371 325 A HA 0.646 5.363 4.320 0.662 0.000 0.311 325 A C -1.424 175.943 177.584 -0.361 0.000 1.068 325 A CA -0.624 51.403 52.037 -0.017 0.000 0.744 325 A CB 0.934 19.929 19.000 -0.009 0.000 1.239 325 A HN 0.505 nan 8.150 nan 0.000 0.435 326 L N 3.392 124.203 121.223 -0.686 0.000 2.316 326 L HA 0.644 5.381 4.340 0.662 0.000 0.280 326 L C -1.210 175.493 176.870 -0.278 0.000 1.006 326 L CA -0.212 54.211 54.840 -0.695 0.000 0.836 326 L CB 0.695 42.017 42.059 -1.228 0.000 1.221 326 L HN 0.558 nan 8.230 nan 0.000 0.418 327 I N 6.578 127.066 120.570 -0.136 0.000 2.297 327 I HA 0.347 4.914 4.170 0.662 0.000 0.291 327 I C -0.272 175.857 176.117 0.019 0.000 1.033 327 I CA -0.071 61.230 61.300 0.001 0.000 1.253 327 I CB 0.668 38.702 38.000 0.057 0.000 1.396 327 I HN 0.449 nan 8.210 nan 0.000 0.476 328 I N 6.629 127.237 120.570 0.064 0.000 2.336 328 I HA 0.491 5.058 4.170 0.662 0.000 0.292 328 I C 0.024 176.205 176.117 0.108 0.000 0.991 328 I CA -0.509 60.853 61.300 0.102 0.000 1.227 328 I CB 1.233 39.336 38.000 0.172 0.000 1.366 328 I HN 0.696 nan 8.210 nan 0.000 0.466 329 C N 3.451 122.727 119.300 -0.039 0.000 3.323 329 C HA 0.977 5.834 4.460 0.662 0.000 0.324 329 C C -0.498 174.152 174.990 -0.567 0.000 1.428 329 C CA -0.668 58.175 59.018 -0.293 0.000 1.368 329 C CB 1.260 28.570 27.740 -0.717 0.000 1.731 329 C HN 0.900 nan 8.230 nan 0.000 0.455 330 A N 0.751 123.137 122.820 -0.724 0.000 2.371 330 A HA 0.735 5.452 4.320 0.662 0.000 0.311 330 A C 0.815 178.303 177.584 -0.161 0.000 1.068 330 A CA -0.726 50.938 52.037 -0.621 0.000 0.744 330 A CB 0.936 19.334 19.000 -1.004 0.000 1.239 330 A HN 0.925 nan 8.150 nan 0.000 0.435 331 R N 1.013 121.436 120.500 -0.129 0.000 2.127 331 R HA -0.137 4.600 4.340 0.662 0.000 0.238 331 R C 1.489 177.772 176.300 -0.029 0.000 1.134 331 R CA 1.916 57.945 56.100 -0.119 0.000 0.975 331 R CB -0.123 29.992 30.300 -0.308 0.000 0.865 331 R HN 0.821 nan 8.270 nan 0.000 0.447 332 S N 0.144 115.829 115.700 -0.025 0.000 2.631 332 S HA -0.003 4.864 4.470 0.662 0.000 0.217 332 S C 0.331 175.002 174.600 0.117 0.000 0.958 332 S CA -0.423 57.797 58.200 0.033 0.000 0.920 332 S CB 0.108 63.322 63.200 0.023 0.000 0.776 332 S HN 0.062 nan 8.310 nan 0.000 0.517 333 D N 2.255 122.758 120.400 0.171 0.000 2.382 333 D HA 0.223 5.259 4.640 0.662 0.000 0.259 333 D C 1.079 177.533 176.300 0.257 0.000 1.224 333 D CA 0.209 54.394 54.000 0.309 0.000 0.894 333 D CB 1.010 42.077 40.800 0.443 0.000 1.127 333 D HN 0.300 nan 8.370 nan 0.000 0.487 334 G N 3.166 112.106 108.800 0.234 0.000 2.985 334 G HA2 0.005 4.362 3.960 0.662 0.000 0.209 334 G HA3 0.005 4.362 3.960 0.662 0.000 0.209 334 G C 1.423 176.501 174.900 0.297 0.000 1.165 334 G CA 0.052 45.281 45.100 0.215 0.000 0.776 334 G HN 0.521 nan 8.290 nan 0.000 0.541 335 L N -1.551 119.760 121.223 0.148 0.000 2.445 335 L HA 0.352 5.089 4.340 0.662 0.000 0.207 335 L C -0.064 176.622 176.870 -0.308 0.000 1.053 335 L CA 0.186 54.962 54.840 -0.105 0.000 0.841 335 L CB 0.410 42.151 42.059 -0.529 0.000 1.074 335 L HN 0.076 nan 8.230 nan 0.000 0.479 336 Y N 0.507 120.965 120.300 0.264 0.000 2.388 336 Y HA 0.271 5.207 4.550 0.643 0.000 0.328 336 Y C 0.533 176.649 175.900 0.361 0.000 0.963 336 Y CA -1.075 57.205 58.100 0.301 0.000 1.240 336 Y CB 1.325 40.015 38.460 0.383 0.000 1.118 336 Y HN -0.069 nan 8.280 nan 0.000 0.484 337 S N 2.206 118.111 115.700 0.341 0.000 2.580 337 S HA 0.091 4.958 4.470 0.662 0.000 0.274 337 S C 0.939 175.783 174.600 0.407 0.000 1.329 337 S CA -0.678 57.697 58.200 0.291 0.000 1.036 337 S CB 0.621 63.909 63.200 0.147 0.000 0.919 337 S HN 0.691 nan 8.310 nan 0.000 0.515 338 F N 2.011 122.083 119.950 0.204 0.000 2.087 338 F HA -0.200 4.319 4.527 -0.012 0.000 0.299 338 F C 1.679 177.582 175.800 0.172 0.000 1.100 338 F CA 2.347 60.449 58.000 0.170 0.000 1.226 338 F CB -0.605 38.432 39.000 0.062 0.000 0.983 338 F HN 0.646 nan 8.300 nan 0.000 0.479 339 D N 0.268 120.724 120.400 0.093 0.000 2.149 339 D HA -0.236 4.801 4.640 0.662 0.000 0.198 339 D C 2.198 178.461 176.300 -0.061 0.000 0.990 339 D CA 1.766 55.750 54.000 -0.026 0.000 0.839 339 D CB -0.559 40.277 40.800 0.060 0.000 0.948 339 D HN 0.728 nan 8.370 nan 0.000 0.460 340 E N -0.228 119.968 120.200 -0.007 0.000 2.208 340 E HA -0.180 4.567 4.350 0.662 0.000 0.193 340 E C 1.470 177.976 176.600 -0.156 0.000 0.988 340 E CA 0.919 57.282 56.400 -0.061 0.000 0.828 340 E CB -0.328 29.354 29.700 -0.030 0.000 0.763 340 E HN 0.394 nan 8.360 nan 0.000 0.478 341 H N 0.454 119.489 119.070 -0.059 0.000 2.395 341 H HA 0.003 4.954 4.556 0.659 0.000 0.299 341 H C 2.179 177.397 175.328 -0.182 0.000 1.070 341 H CA 1.413 57.406 56.048 -0.090 0.000 1.356 341 H CB 0.081 29.799 29.762 -0.073 0.000 1.401 341 H HN -0.019 nan 8.280 nan 0.000 0.524 342 V N 0.967 120.745 119.914 -0.226 0.000 2.287 342 V HA -0.307 4.210 4.120 0.662 0.000 0.248 342 V C 2.369 178.397 176.094 -0.112 0.000 1.053 342 V CA 2.285 64.439 62.300 -0.243 0.000 1.027 342 V CB -0.454 31.155 31.823 -0.356 0.000 0.646 342 V HN 0.548 nan 8.190 nan 0.000 0.447 343 E N -0.241 119.905 120.200 -0.089 0.000 2.058 343 E HA -0.287 4.460 4.350 0.662 0.000 0.194 343 E C 2.255 178.834 176.600 -0.035 0.000 0.997 343 E CA 1.990 58.360 56.400 -0.050 0.000 0.801 343 E CB -0.223 29.454 29.700 -0.040 0.000 0.746 343 E HN 0.564 nan 8.360 nan 0.000 0.450 344 M N 0.188 119.765 119.600 -0.039 0.000 2.082 344 M HA -0.159 4.718 4.480 0.662 0.000 0.258 344 M C 2.435 178.728 176.300 -0.011 0.000 1.069 344 M CA 1.948 57.238 55.300 -0.017 0.000 1.102 344 M CB -0.547 32.046 32.600 -0.013 0.000 1.336 344 M HN 0.326 nan 8.290 nan 0.000 0.404 345 G N -0.275 108.512 108.800 -0.020 0.000 2.432 345 G HA2 -0.180 4.177 3.960 0.662 0.000 0.219 345 G HA3 -0.180 4.177 3.960 0.662 0.000 0.219 345 G C 1.631 176.522 174.900 -0.015 0.000 1.135 345 G CA 0.545 45.633 45.100 -0.019 0.000 0.767 345 G HN 0.404 nan 8.290 nan 0.000 0.550 346 R N 0.202 120.691 120.500 -0.019 0.000 2.075 346 R HA 0.029 4.766 4.340 0.662 0.000 0.232 346 R C 2.724 179.023 176.300 -0.002 0.000 1.126 346 R CA 1.489 57.583 56.100 -0.010 0.000 0.963 346 R CB -0.173 30.119 30.300 -0.013 0.000 0.858 346 R HN 0.313 nan 8.270 nan 0.000 0.435 347 S N 0.440 116.140 115.700 -0.000 0.000 2.456 347 S HA 0.179 5.046 4.470 0.662 0.000 0.224 347 S C 0.858 175.464 174.600 0.010 0.000 1.035 347 S CA -0.068 58.137 58.200 0.007 0.000 0.940 347 S CB 0.288 63.495 63.200 0.011 0.000 0.799 347 S HN 0.100 nan 8.310 nan 0.000 0.508 348 I N 4.562 125.136 120.570 0.007 0.000 2.578 348 I HA 0.039 4.606 4.170 0.662 0.000 0.286 348 I C -1.287 174.835 176.117 0.008 0.000 1.126 348 I CA -1.405 59.897 61.300 0.004 0.000 1.380 348 I CB 0.722 38.722 38.000 0.000 0.000 1.408 348 I HN 0.101 nan 8.210 nan 0.000 0.532 349 P HA -0.151 nan 4.420 nan 0.000 0.216 349 P C 0.085 177.398 177.300 0.021 0.000 1.150 349 P CA 1.409 64.517 63.100 0.015 0.000 0.837 349 P CB 0.141 31.850 31.700 0.015 0.000 0.786 350 N N 0.521 119.237 118.700 0.027 0.000 3.114 350 N HA 0.165 5.302 4.740 0.662 0.000 0.289 350 N C -0.232 175.308 175.510 0.050 0.000 1.519 350 N CA 0.066 53.142 53.050 0.043 0.000 1.026 350 N CB 0.741 39.260 38.487 0.054 0.000 1.306 350 N HN 0.181 nan 8.380 nan 0.000 0.495 351 S N 0.246 115.963 115.700 0.028 0.000 2.599 351 S HA 0.679 5.546 4.470 0.662 0.000 0.294 351 S C -0.392 174.203 174.600 -0.008 0.000 1.094 351 S CA -0.943 57.259 58.200 0.003 0.000 0.931 351 S CB 2.994 66.188 63.200 -0.010 0.000 1.093 351 S HN 0.438 nan 8.310 nan 0.000 0.488 352 R N 0.766 121.236 120.500 -0.051 0.000 2.575 352 R HA 0.627 5.364 4.340 0.662 0.000 0.293 352 R C -1.908 174.352 176.300 -0.068 0.000 0.983 352 R CA -0.874 55.199 56.100 -0.045 0.000 0.887 352 R CB 1.359 31.637 30.300 -0.037 0.000 1.184 352 R HN 0.710 nan 8.270 nan 0.000 0.445 353 L N 5.016 126.219 121.223 -0.033 0.000 2.276 353 L HA 0.449 5.186 4.340 0.662 0.000 0.286 353 L C -1.074 175.788 176.870 -0.012 0.000 1.061 353 L CA -0.220 54.606 54.840 -0.024 0.000 0.807 353 L CB 1.309 43.358 42.059 -0.016 0.000 1.177 353 L HN 0.779 nan 8.230 nan 0.000 0.429 354 C N 6.375 125.666 119.300 -0.015 0.000 2.271 354 C HA 0.665 5.522 4.460 0.662 0.000 0.323 354 C C -0.348 174.651 174.990 0.015 0.000 1.245 354 C CA -0.665 58.354 59.018 0.001 0.000 1.548 354 C CB -0.047 27.687 27.740 -0.009 0.000 2.214 354 C HN 0.610 nan 8.230 nan 0.000 0.477 355 V N 7.925 127.856 119.914 0.029 0.000 2.334 355 V HA 0.250 4.767 4.120 0.662 0.000 0.267 355 V C 0.342 176.419 176.094 -0.028 0.000 1.040 355 V CA -0.291 62.021 62.300 0.020 0.000 0.866 355 V CB 1.041 32.925 31.823 0.102 0.000 1.019 355 V HN 0.738 nan 8.190 nan 0.000 0.468 356 V N 3.958 123.819 119.914 -0.088 0.000 2.508 356 V HA 0.105 4.622 4.120 0.662 0.000 0.281 356 V C 0.442 176.481 176.094 -0.091 0.000 1.041 356 V CA -0.209 62.054 62.300 -0.060 0.000 1.016 356 V CB 1.324 33.138 31.823 -0.016 0.000 0.984 356 V HN 0.919 nan 8.190 nan 0.000 0.478 357 D N 3.776 124.152 120.400 -0.040 0.000 2.352 357 D HA 0.426 5.462 4.640 0.662 0.000 0.245 357 D C -0.096 176.188 176.300 -0.026 0.000 1.224 357 D CA 0.580 54.554 54.000 -0.043 0.000 0.879 357 D CB 0.613 41.398 40.800 -0.026 0.000 1.057 357 D HN 0.740 nan 8.370 nan 0.000 0.491 358 T N 2.154 116.682 114.554 -0.042 0.000 2.775 358 T HA 0.252 4.999 4.350 0.662 0.000 0.320 358 T C -0.307 174.383 174.700 -0.017 0.000 1.597 358 T CA -0.757 61.339 62.100 -0.007 0.000 1.022 358 T CB 0.572 69.460 68.868 0.034 0.000 1.485 358 T HN 0.348 nan 8.240 nan 0.000 0.494 359 N N 1.024 119.731 118.700 0.011 0.000 2.187 359 N HA 0.156 5.293 4.740 0.662 0.000 0.212 359 N C -0.127 175.411 175.510 0.047 0.000 1.152 359 N CA -0.330 52.728 53.050 0.013 0.000 0.872 359 N CB 0.320 38.812 38.487 0.008 0.000 1.025 359 N HN 0.516 nan 8.380 nan 0.000 0.514 360 E N 0.328 120.574 120.200 0.076 0.000 2.390 360 E HA 0.272 5.018 4.350 0.662 0.000 0.261 360 E C 0.769 177.464 176.600 0.159 0.000 1.076 360 E CA -0.034 56.442 56.400 0.127 0.000 0.905 360 E CB 0.901 30.705 29.700 0.173 0.000 0.984 360 E HN 0.339 nan 8.360 nan 0.000 0.427 361 G N 0.351 109.268 108.800 0.196 0.000 3.086 361 G HA2 -0.114 4.243 3.960 0.662 0.000 0.159 361 G HA3 -0.114 4.243 3.960 0.662 0.000 0.159 361 G C 0.905 176.062 174.900 0.428 0.000 1.654 361 G CA 0.248 45.501 45.100 0.255 0.000 1.078 361 G HN 0.659 nan 8.290 nan 0.000 0.558 362 H N 0.819 120.099 119.070 0.350 0.000 2.387 362 H HA -0.121 4.824 4.556 0.650 0.000 0.299 362 H C 1.904 177.381 175.328 0.248 0.000 1.099 362 H CA 2.089 58.402 56.048 0.442 0.000 1.315 362 H CB -0.057 29.956 29.762 0.418 0.000 1.380 362 H HN 0.444 nan 8.280 nan 0.000 0.513 363 D N 0.246 120.641 120.400 -0.007 0.000 2.352 363 D HA -0.142 4.894 4.640 0.662 0.000 0.232 363 D C 1.932 177.982 176.300 -0.416 0.000 1.055 363 D CA 0.236 53.969 54.000 -0.445 0.000 0.891 363 D CB -1.533 39.133 40.800 -0.224 0.000 0.897 363 D HN 0.628 nan 8.370 nan 0.000 0.529 364 F N 1.304 121.168 119.950 -0.143 0.000 2.236 364 F HA -0.150 4.816 4.527 0.731 0.000 0.302 364 F C 1.757 177.565 175.800 0.013 0.000 1.073 364 F CA 0.580 58.564 58.000 -0.027 0.000 1.336 364 F CB -1.261 37.777 39.000 0.064 0.000 1.040 364 F HN 0.021 nan 8.300 nan 0.000 0.507 365 F N -0.074 119.185 119.950 -1.152 0.000 2.365 365 F HA 0.082 4.998 4.527 0.650 0.000 0.300 365 F C 1.557 177.400 175.800 0.072 0.000 1.090 365 F CA 0.707 58.301 58.000 -0.677 0.000 1.408 365 F CB -1.422 37.172 39.000 -0.677 0.000 1.060 365 F HN -0.036 nan 8.300 nan 0.000 0.534 366 V N 0.299 119.956 119.914 -0.427 0.000 2.672 366 V HA -0.082 4.434 4.120 0.662 0.000 0.242 366 V C 2.338 178.450 176.094 0.030 0.000 1.059 366 V CA 0.934 63.192 62.300 -0.069 0.000 1.081 366 V CB -0.142 31.501 31.823 -0.300 0.000 0.752 366 V HN 0.257 nan 8.190 nan 0.000 0.472 367 M N -0.172 119.401 119.600 -0.044 0.000 2.200 367 M HA 0.026 4.903 4.480 0.662 0.000 0.265 367 M C 1.064 177.413 176.300 0.082 0.000 1.066 367 M CA 1.298 56.619 55.300 0.036 0.000 1.127 367 M CB -0.652 31.974 32.600 0.042 0.000 1.379 367 M HN 0.266 nan 8.290 nan 0.000 0.420 368 E N 0.471 120.743 120.200 0.121 0.000 2.598 368 E HA 0.364 5.111 4.350 0.662 0.000 0.233 368 E C 1.186 177.859 176.600 0.122 0.000 1.173 368 E CA -0.085 56.400 56.400 0.142 0.000 1.473 368 E CB -0.002 29.836 29.700 0.230 0.000 1.398 368 E HN 0.246 nan 8.360 nan 0.000 0.431 369 A N 0.729 123.611 122.820 0.104 0.000 1.972 369 A HA -0.194 4.523 4.320 0.662 0.000 0.219 369 A C 1.656 179.205 177.584 -0.058 0.000 1.169 369 A CA 1.358 53.431 52.037 0.061 0.000 0.635 369 A CB -0.038 19.030 19.000 0.114 0.000 0.810 369 A HN 0.085 nan 8.150 nan 0.000 0.446 370 D N -0.201 120.184 120.400 -0.026 0.000 2.117 370 D HA -0.096 4.941 4.640 0.662 0.000 0.197 370 D C 1.991 178.259 176.300 -0.053 0.000 0.987 370 D CA 1.321 55.288 54.000 -0.055 0.000 0.829 370 D CB -0.164 40.621 40.800 -0.025 0.000 0.961 370 D HN 0.489 nan 8.370 nan 0.000 0.460 371 K N 0.125 120.524 120.400 -0.003 0.000 2.057 371 K HA -0.058 4.659 4.320 0.662 0.000 0.206 371 K C 2.133 178.733 176.600 -0.000 0.000 1.050 371 K CA 0.653 56.949 56.287 0.015 0.000 0.935 371 K CB -0.103 32.437 32.500 0.067 0.000 0.715 371 K HN 0.011 nan 8.250 nan 0.000 0.439 372 V N 2.501 122.419 119.914 0.006 0.000 2.295 372 V HA -0.295 4.222 4.120 0.662 0.000 0.246 372 V C 2.274 178.231 176.094 -0.227 0.000 1.049 372 V CA 1.801 64.070 62.300 -0.052 0.000 1.024 372 V CB -0.729 31.090 31.823 -0.007 0.000 0.648 372 V HN 0.481 nan 8.190 nan 0.000 0.447 373 N N 0.616 119.131 118.700 -0.308 0.000 2.037 373 N HA -0.265 4.872 4.740 0.662 0.000 0.196 373 N C 1.520 176.877 175.510 -0.254 0.000 1.034 373 N CA 2.395 55.215 53.050 -0.384 0.000 0.861 373 N CB -0.204 38.079 38.487 -0.340 0.000 1.039 373 N HN 0.467 nan 8.380 nan 0.000 0.427 374 D N 0.453 120.760 120.400 -0.154 0.000 2.144 374 D HA -0.042 4.995 4.640 0.662 0.000 0.199 374 D C 1.886 178.144 176.300 -0.070 0.000 0.984 374 D CA 1.199 55.141 54.000 -0.098 0.000 0.834 374 D CB -0.502 40.262 40.800 -0.060 0.000 0.955 374 D HN 0.458 nan 8.370 nan 0.000 0.465 375 A N 0.475 123.258 122.820 -0.062 0.000 1.898 375 A HA -0.111 4.606 4.320 0.662 0.000 0.216 375 A C 2.487 180.059 177.584 -0.021 0.000 1.181 375 A CA 1.117 53.137 52.037 -0.029 0.000 0.620 375 A CB -0.702 18.287 19.000 -0.018 0.000 0.819 375 A HN 0.140 nan 8.150 nan 0.000 0.442 376 V N 0.060 119.918 119.914 -0.093 0.000 2.358 376 V HA -0.222 4.295 4.120 0.662 0.000 0.246 376 V C 2.664 178.729 176.094 -0.048 0.000 1.047 376 V CA 2.179 64.428 62.300 -0.084 0.000 1.035 376 V CB -0.788 30.869 31.823 -0.276 0.000 0.658 376 V HN 0.610 nan 8.190 nan 0.000 0.452 377 R N 0.276 120.706 120.500 -0.117 0.000 2.066 377 R HA -0.126 4.611 4.340 0.662 0.000 0.232 377 R C 2.415 178.706 176.300 -0.015 0.000 1.131 377 R CA 1.741 57.791 56.100 -0.083 0.000 0.955 377 R CB -0.873 29.360 30.300 -0.112 0.000 0.851 377 R HN 0.530 nan 8.270 nan 0.000 0.432 378 G N 0.505 109.307 108.800 0.003 0.000 2.469 378 G HA2 -0.331 4.026 3.960 0.662 0.000 0.219 378 G HA3 -0.331 4.026 3.960 0.662 0.000 0.219 378 G C 1.264 176.216 174.900 0.088 0.000 1.150 378 G CA 0.857 45.978 45.100 0.036 0.000 0.763 378 G HN 0.426 nan 8.290 nan 0.000 0.561 379 F N 0.582 120.508 119.950 -0.041 0.000 2.163 379 F HA 0.110 5.041 4.527 0.673 0.000 0.297 379 F C 2.254 178.040 175.800 -0.024 0.000 1.094 379 F CA 0.608 58.591 58.000 -0.029 0.000 1.290 379 F CB -0.206 38.775 39.000 -0.032 0.000 1.017 379 F HN 0.025 nan 8.300 nan 0.000 0.483 380 L N 0.448 121.598 121.223 -0.123 0.000 2.131 380 L HA -0.177 4.560 4.340 0.662 0.000 0.210 380 L C 1.830 178.637 176.870 -0.106 0.000 1.092 380 L CA 1.554 56.284 54.840 -0.184 0.000 0.759 380 L CB -1.219 40.800 42.059 -0.067 0.000 0.903 380 L HN 0.074 nan 8.230 nan 0.000 0.435 381 D N -1.185 119.181 120.400 -0.058 0.000 2.312 381 D HA -0.058 4.979 4.640 0.662 0.000 0.211 381 D C 1.214 177.479 176.300 -0.058 0.000 0.964 381 D CA 0.321 54.299 54.000 -0.036 0.000 0.877 381 D CB 0.123 40.912 40.800 -0.018 0.000 0.924 381 D HN 0.426 nan 8.370 nan 0.000 0.515 382 Q N 0.000 119.741 119.800 -0.098 0.000 2.315 382 Q HA 0.000 4.737 4.340 0.662 0.000 0.214 382 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 382 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481