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 1cvc_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFD FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.436 176.519 -0.138 0.000 1.175 5 W CA 0.000 57.291 57.345 -0.091 0.000 1.226 5 W CB 0.000 29.279 29.460 -0.302 0.000 1.126 6 G N 0.508 109.387 108.800 0.132 0.000 2.604 6 G HA2 0.503 4.456 3.960 -0.013 0.000 0.242 6 G HA3 0.503 4.456 3.960 -0.013 0.000 0.242 6 G C -2.041 172.804 174.900 -0.093 0.000 1.208 6 G CA -0.423 44.560 45.100 -0.195 0.000 0.912 6 G HN 0.491 nan 8.290 nan 0.000 0.502 7 Y N 0.708 120.957 120.300 -0.085 0.000 2.675 7 Y HA 0.464 4.999 4.550 -0.025 0.000 0.248 7 Y C 1.490 177.317 175.900 -0.121 0.000 1.161 7 Y CA -0.141 57.928 58.100 -0.053 0.000 1.203 7 Y CB 1.092 39.512 38.460 -0.065 0.000 1.262 7 Y HN 0.672 nan 8.280 nan 0.000 0.544 8 G N 0.054 108.838 108.800 -0.026 0.000 2.557 8 G HA2 0.152 4.104 3.960 -0.013 0.000 0.292 8 G HA3 0.152 4.104 3.960 -0.013 0.000 0.292 8 G C 0.823 175.690 174.900 -0.054 0.000 1.237 8 G CA -0.326 44.756 45.100 -0.030 0.000 0.978 8 G HN 0.088 nan 8.290 nan 0.000 0.498 9 K N -0.890 119.455 120.400 -0.091 0.000 2.063 9 K HA -0.143 4.169 4.320 -0.013 0.000 0.208 9 K C 2.044 178.449 176.600 -0.324 0.000 1.048 9 K CA 1.954 58.113 56.287 -0.213 0.000 0.928 9 K CB -0.435 31.852 32.500 -0.354 0.000 0.713 9 K HN 0.664 nan 8.250 nan 0.000 0.442 10 H N -1.361 117.648 119.070 -0.102 0.000 2.544 10 H HA 0.108 4.655 4.556 -0.015 0.000 0.269 10 H C 0.295 175.273 175.328 -0.583 0.000 0.970 10 H CA 0.968 56.836 56.048 -0.299 0.000 1.219 10 H CB 0.228 29.894 29.762 -0.159 0.000 1.421 10 H HN 0.402 nan 8.280 nan 0.000 0.555 11 N N -0.569 117.996 118.700 -0.225 0.000 2.232 11 N HA 0.092 4.825 4.740 -0.013 0.000 0.240 11 N C 0.587 176.181 175.510 0.139 0.000 1.307 11 N CA 0.187 53.179 53.050 -0.096 0.000 0.859 11 N CB -0.121 38.356 38.487 -0.018 0.000 1.260 11 N HN 0.135 nan 8.380 nan 0.000 0.501 12 G N 1.375 110.211 108.800 0.059 0.000 2.683 12 G HA2 0.258 4.211 3.960 -0.013 0.000 0.260 12 G HA3 0.258 4.211 3.960 -0.013 0.000 0.260 12 G C -1.432 173.201 174.900 -0.444 0.000 1.238 12 G CA -1.008 44.064 45.100 -0.046 0.000 0.934 12 G HN -0.071 nan 8.290 nan 0.000 0.534 13 P HA -0.177 nan 4.420 nan 0.000 0.218 13 P C 1.745 178.557 177.300 -0.814 0.000 1.150 13 P CA 1.658 63.776 63.100 -1.637 0.000 0.841 13 P CB 0.184 31.273 31.700 -1.018 0.000 0.784 14 E N -1.639 118.328 120.200 -0.389 0.000 2.427 14 E HA -0.181 4.161 4.350 -0.013 0.000 0.196 14 E C 1.194 177.731 176.600 -0.106 0.000 1.028 14 E CA 1.245 57.513 56.400 -0.219 0.000 0.864 14 E CB -0.959 28.612 29.700 -0.215 0.000 0.813 14 E HN 0.479 nan 8.360 nan 0.000 0.514 15 H N -1.421 117.640 119.070 -0.016 0.000 2.750 15 H HA 0.072 4.621 4.556 -0.010 0.000 0.263 15 H C 1.040 176.455 175.328 0.144 0.000 0.964 15 H CA 0.023 56.114 56.048 0.071 0.000 1.205 15 H CB 0.075 29.884 29.762 0.078 0.000 1.454 15 H HN 0.171 nan 8.280 nan 0.000 0.503 16 W N 2.010 123.411 121.300 0.169 0.000 2.331 16 W HA -0.172 4.482 4.660 -0.009 0.000 0.291 16 W C 2.287 178.885 176.519 0.133 0.000 1.214 16 W CA 1.383 58.812 57.345 0.141 0.000 1.228 16 W CB -1.408 28.078 29.460 0.043 0.000 1.135 16 W HN 0.581 nan 8.180 nan 0.000 0.537 17 H N -0.651 118.581 119.070 0.271 0.000 2.489 17 H HA -0.013 4.536 4.556 -0.012 0.000 0.293 17 H C 1.793 177.182 175.328 0.102 0.000 1.066 17 H CA 1.761 57.905 56.048 0.161 0.000 1.305 17 H CB -0.626 29.180 29.762 0.074 0.000 1.386 17 H HN 0.049 nan 8.280 nan 0.000 0.551 18 K N 0.163 120.304 120.400 -0.431 0.000 2.103 18 K HA -0.081 4.232 4.320 -0.013 0.000 0.204 18 K C 1.227 177.716 176.600 -0.185 0.000 1.052 18 K CA 1.382 57.481 56.287 -0.313 0.000 0.945 18 K CB 0.231 32.552 32.500 -0.297 0.000 0.722 18 K HN 0.438 nan 8.250 nan 0.000 0.443 19 D N -0.700 119.577 120.400 -0.206 0.000 2.338 19 D HA 0.029 4.662 4.640 -0.013 0.000 0.208 19 D C -0.313 175.512 176.300 -0.791 0.000 0.997 19 D CA 0.724 54.403 54.000 -0.534 0.000 0.880 19 D CB 0.491 40.855 40.800 -0.727 0.000 0.980 19 D HN 0.030 nan 8.370 nan 0.000 0.509 20 F N 0.273 120.212 119.950 -0.019 0.000 2.564 20 F HA 0.312 4.830 4.527 -0.015 0.000 0.368 20 F C -1.908 173.914 175.800 0.036 0.000 1.127 20 F CA -2.073 55.915 58.000 -0.020 0.000 1.170 20 F CB 1.829 40.777 39.000 -0.086 0.000 1.397 20 F HN -0.246 nan 8.300 nan 0.000 0.493 21 P HA -0.164 nan 4.420 nan 0.000 0.221 21 P C 1.970 179.346 177.300 0.127 0.000 1.145 21 P CA 1.117 64.293 63.100 0.128 0.000 0.795 21 P CB 0.335 32.077 31.700 0.070 0.000 0.775 22 I N -0.998 119.649 120.570 0.128 0.000 2.916 22 I HA -0.197 3.965 4.170 -0.013 0.000 0.267 22 I C 1.876 178.054 176.117 0.103 0.000 1.263 22 I CA 0.589 61.947 61.300 0.097 0.000 1.471 22 I CB -0.268 37.779 38.000 0.077 0.000 1.089 22 I HN -0.111 nan 8.210 nan 0.000 0.468 23 A N 1.358 124.267 122.820 0.148 0.000 1.997 23 A HA -0.251 4.062 4.320 -0.013 0.000 0.221 23 A C 1.926 179.569 177.584 0.097 0.000 1.172 23 A CA 2.084 54.218 52.037 0.162 0.000 0.645 23 A CB -0.493 18.662 19.000 0.258 0.000 0.813 23 A HN 0.652 nan 8.150 nan 0.000 0.454 24 K N -0.292 120.154 120.400 0.077 0.000 2.593 24 K HA 0.370 4.682 4.320 -0.013 0.000 0.208 24 K C 0.752 177.371 176.600 0.032 0.000 1.051 24 K CA 0.098 56.402 56.287 0.029 0.000 1.111 24 K CB 0.207 32.701 32.500 -0.010 0.000 0.849 24 K HN 0.249 nan 8.250 nan 0.000 0.479 25 G N 1.331 110.160 108.800 0.049 0.000 2.683 25 G HA2 -0.034 3.919 3.960 -0.013 0.000 0.260 25 G HA3 -0.034 3.919 3.960 -0.013 0.000 0.260 25 G C 0.474 175.400 174.900 0.043 0.000 1.238 25 G CA -0.404 44.724 45.100 0.046 0.000 0.934 25 G HN 0.103 nan 8.290 nan 0.000 0.534 26 E N -0.496 119.731 120.200 0.045 0.000 2.358 26 E HA -0.051 4.291 4.350 -0.013 0.000 0.195 26 E C 1.548 178.189 176.600 0.068 0.000 1.010 26 E CA 0.552 56.980 56.400 0.047 0.000 0.856 26 E CB 0.163 29.889 29.700 0.043 0.000 0.795 26 E HN 0.668 nan 8.360 nan 0.000 0.504 27 R N 0.496 121.047 120.500 0.085 0.000 2.718 27 R HA 0.230 4.563 4.340 -0.013 0.000 0.307 27 R C -0.220 176.175 176.300 0.158 0.000 1.244 27 R CA -0.404 55.773 56.100 0.129 0.000 1.348 27 R CB 0.305 30.686 30.300 0.134 0.000 1.304 27 R HN -0.236 nan 8.270 nan 0.000 0.663 28 Q N 1.027 120.902 119.800 0.125 0.000 2.340 28 Q HA 0.316 4.649 4.340 -0.013 0.000 0.249 28 Q C -0.417 175.667 176.000 0.139 0.000 0.957 28 Q CA 0.156 56.031 55.803 0.120 0.000 0.882 28 Q CB 1.926 30.710 28.738 0.076 0.000 1.235 28 Q HN 0.411 nan 8.270 nan 0.000 0.439 29 S N 2.168 117.942 115.700 0.124 0.000 2.634 29 S HA 0.660 5.123 4.470 -0.013 0.000 0.296 29 S C -2.352 172.204 174.600 -0.072 0.000 1.104 29 S CA -1.162 57.052 58.200 0.023 0.000 0.920 29 S CB 2.064 65.258 63.200 -0.010 0.000 1.111 29 S HN 0.462 nan 8.310 nan 0.000 0.493 30 P HA 0.495 nan 4.420 nan 0.000 0.279 30 P C -0.916 176.185 177.300 -0.331 0.000 1.282 30 P CA -0.413 62.305 63.100 -0.636 0.000 0.788 30 P CB 0.605 31.721 31.700 -0.972 0.000 1.139 31 V N -4.045 115.673 119.914 -0.327 0.000 3.130 31 V HA 0.560 4.673 4.120 -0.013 0.000 0.310 31 V C -1.070 174.946 176.094 -0.130 0.000 1.158 31 V CA -1.073 61.099 62.300 -0.213 0.000 1.029 31 V CB 1.601 33.218 31.823 -0.344 0.000 1.057 31 V HN 0.425 nan 8.190 nan 0.000 0.436 32 D N 1.427 121.744 120.400 -0.138 0.000 2.295 32 D HA 0.459 5.092 4.640 -0.013 0.000 0.248 32 D C -0.304 175.890 176.300 -0.177 0.000 1.154 32 D CA -0.124 53.805 54.000 -0.118 0.000 0.857 32 D CB 0.768 41.508 40.800 -0.101 0.000 1.117 32 D HN 0.654 nan 8.370 nan 0.000 0.468 33 I N 3.523 123.966 120.570 -0.212 0.000 2.312 33 I HA 0.126 4.289 4.170 -0.013 0.000 0.291 33 I C 0.146 176.066 176.117 -0.328 0.000 1.031 33 I CA -0.496 60.586 61.300 -0.364 0.000 1.293 33 I CB 0.946 38.557 38.000 -0.649 0.000 1.403 33 I HN 0.369 nan 8.210 nan 0.000 0.484 34 D N 5.252 125.502 120.400 -0.250 0.000 2.347 34 D HA 0.047 4.680 4.640 -0.013 0.000 0.235 34 D C 1.318 177.513 176.300 -0.175 0.000 1.149 34 D CA -0.299 53.608 54.000 -0.155 0.000 0.850 34 D CB 1.356 42.109 40.800 -0.079 0.000 1.061 34 D HN 0.664 nan 8.370 nan 0.000 0.487 35 T N 1.137 115.571 114.554 -0.200 0.000 2.995 35 T HA -0.130 4.212 4.350 -0.013 0.000 0.269 35 T C 1.364 175.923 174.700 -0.235 0.000 1.091 35 T CA 0.934 62.913 62.100 -0.202 0.000 1.128 35 T CB -0.211 68.549 68.868 -0.180 0.000 0.891 35 T HN 0.466 nan 8.240 nan 0.000 0.492 36 H N 0.033 119.109 119.070 0.009 0.000 2.525 36 H HA 0.191 4.740 4.556 -0.012 0.000 0.275 36 H C 2.037 177.368 175.328 0.004 0.000 0.984 36 H CA 1.186 57.242 56.048 0.014 0.000 1.264 36 H CB 0.061 29.828 29.762 0.007 0.000 1.432 36 H HN 0.384 nan 8.280 nan 0.000 0.549 37 T N 0.388 114.986 114.554 0.073 0.000 3.051 37 T HA 0.243 4.586 4.350 -0.013 0.000 0.255 37 T C 0.946 175.652 174.700 0.010 0.000 1.085 37 T CA 0.166 62.285 62.100 0.032 0.000 1.109 37 T CB -0.086 68.790 68.868 0.014 0.000 0.921 37 T HN 0.311 nan 8.240 nan 0.000 0.488 38 A N 2.221 125.037 122.820 -0.007 0.000 2.488 38 A HA 0.359 4.671 4.320 -0.013 0.000 0.249 38 A C 0.400 178.001 177.584 0.029 0.000 1.083 38 A CA 0.021 52.065 52.037 0.013 0.000 0.768 38 A CB 0.203 19.237 19.000 0.056 0.000 1.017 38 A HN 0.070 nan 8.150 nan 0.000 0.496 39 K N 2.268 122.686 120.400 0.029 0.000 2.227 39 K HA 0.151 4.464 4.320 -0.013 0.000 0.280 39 K C -1.110 175.483 176.600 -0.011 0.000 1.041 39 K CA -0.300 55.999 56.287 0.020 0.000 0.905 39 K CB 0.735 33.241 32.500 0.010 0.000 1.068 39 K HN 0.686 nan 8.250 nan 0.000 0.470 40 Y N 3.561 123.805 120.300 -0.093 0.000 2.537 40 Y HA 0.043 4.586 4.550 -0.013 0.000 0.339 40 Y C -0.375 175.476 175.900 -0.081 0.000 1.066 40 Y CA -0.303 57.714 58.100 -0.140 0.000 1.357 40 Y CB 0.387 38.763 38.460 -0.141 0.000 1.175 40 Y HN 0.448 nan 8.280 nan 0.000 0.525 41 D N 8.977 128.854 120.400 -0.870 0.000 2.381 41 D HA 0.318 4.951 4.640 -0.013 0.000 0.235 41 D C -2.190 173.580 176.300 -0.884 0.000 1.068 41 D CA -2.717 50.898 54.000 -0.642 0.000 0.832 41 D CB 2.004 42.627 40.800 -0.295 0.000 1.101 41 D HN 0.335 nan 8.370 nan 0.000 0.515 42 P HA -0.038 nan 4.420 nan 0.000 0.229 42 P C 0.822 178.030 177.300 -0.153 0.000 1.160 42 P CA 0.498 63.399 63.100 -0.332 0.000 0.777 42 P CB 0.089 31.767 31.700 -0.038 0.000 0.814 43 S N -1.742 113.867 115.700 -0.151 0.000 2.593 43 S HA 0.103 4.566 4.470 -0.013 0.000 0.217 43 S C 0.604 175.170 174.600 -0.056 0.000 0.966 43 S CA -0.197 57.959 58.200 -0.074 0.000 0.914 43 S CB -0.787 62.380 63.200 -0.054 0.000 0.776 43 S HN -0.103 nan 8.310 nan 0.000 0.523 44 L N 2.745 123.916 121.223 -0.086 0.000 2.292 44 L HA 0.447 4.779 4.340 -0.013 0.000 0.284 44 L C 0.231 177.116 176.870 0.024 0.000 1.065 44 L CA -0.025 54.806 54.840 -0.014 0.000 0.806 44 L CB 0.972 43.011 42.059 -0.034 0.000 1.175 44 L HN 0.147 nan 8.230 nan 0.000 0.431 45 K N 4.035 124.478 120.400 0.071 0.000 2.087 45 K HA 0.515 4.828 4.320 -0.013 0.000 0.255 45 K C -2.297 174.377 176.600 0.123 0.000 0.988 45 K CA -1.715 54.610 56.287 0.063 0.000 0.915 45 K CB 0.163 32.681 32.500 0.031 0.000 1.043 45 K HN 0.311 nan 8.250 nan 0.000 0.457 46 P HA 0.009 nan 4.420 nan 0.000 0.270 46 P C -0.480 176.851 177.300 0.051 0.000 1.223 46 P CA -0.166 62.992 63.100 0.096 0.000 0.785 46 P CB 0.448 32.171 31.700 0.038 0.000 0.923 47 L N 0.695 121.932 121.223 0.022 0.000 2.436 47 L HA 0.307 4.639 4.340 -0.013 0.000 0.265 47 L C 0.805 177.600 176.870 -0.126 0.000 1.168 47 L CA 0.192 54.956 54.840 -0.126 0.000 0.815 47 L CB 0.703 42.641 42.059 -0.202 0.000 1.109 47 L HN 0.342 nan 8.230 nan 0.000 0.462 48 S N 1.485 117.080 115.700 -0.175 0.000 2.664 48 S HA 0.419 4.882 4.470 -0.013 0.000 0.262 48 S C -0.831 173.628 174.600 -0.236 0.000 1.229 48 S CA -0.542 57.559 58.200 -0.165 0.000 1.151 48 S CB 0.750 63.877 63.200 -0.122 0.000 1.054 48 S HN 0.245 nan 8.310 nan 0.000 0.483 49 V N 4.588 124.327 119.914 -0.291 0.000 2.318 49 V HA 0.424 4.537 4.120 -0.013 0.000 0.271 49 V C -0.000 175.839 176.094 -0.424 0.000 1.030 49 V CA -0.458 61.543 62.300 -0.500 0.000 0.844 49 V CB 1.248 32.723 31.823 -0.580 0.000 1.015 49 V HN 0.806 nan 8.190 nan 0.000 0.460 50 S N 5.357 120.841 115.700 -0.362 0.000 2.505 50 S HA 0.458 4.921 4.470 -0.013 0.000 0.280 50 S C -0.311 174.280 174.600 -0.015 0.000 1.197 50 S CA -0.362 57.748 58.200 -0.149 0.000 1.138 50 S CB 0.100 63.262 63.200 -0.063 0.000 1.010 50 S HN 0.659 nan 8.310 nan 0.000 0.480 51 Y N 1.408 121.689 120.300 -0.031 0.000 2.612 51 Y HA 0.136 4.680 4.550 -0.010 0.000 0.250 51 Y C 1.668 177.560 175.900 -0.013 0.000 1.175 51 Y CA -1.581 56.501 58.100 -0.030 0.000 1.205 51 Y CB -0.215 38.220 38.460 -0.041 0.000 1.201 51 Y HN 0.554 nan 8.280 nan 0.000 0.532 52 D N -0.347 120.127 120.400 0.123 0.000 2.218 52 D HA -0.215 4.417 4.640 -0.013 0.000 0.204 52 D C 1.145 177.486 176.300 0.068 0.000 0.976 52 D CA 1.003 55.046 54.000 0.072 0.000 0.853 52 D CB 0.147 40.968 40.800 0.035 0.000 0.939 52 D HN 0.260 nan 8.370 nan 0.000 0.481 53 Q N 0.257 120.105 119.800 0.079 0.000 2.188 53 Q HA 0.392 4.725 4.340 -0.013 0.000 0.212 53 Q C -0.352 175.703 176.000 0.093 0.000 0.846 53 Q CA -0.303 55.542 55.803 0.070 0.000 0.989 53 Q CB 0.664 29.436 28.738 0.056 0.000 1.114 53 Q HN 0.339 nan 8.270 nan 0.000 0.488 54 A N -0.086 122.803 122.820 0.115 0.000 2.445 54 A HA 0.460 4.772 4.320 -0.013 0.000 0.242 54 A C -0.227 177.493 177.584 0.226 0.000 1.075 54 A CA 0.146 52.282 52.037 0.163 0.000 0.777 54 A CB 0.395 19.458 19.000 0.105 0.000 1.013 54 A HN 0.257 nan 8.150 nan 0.000 0.493 55 T N 1.901 116.644 114.554 0.315 0.000 2.963 55 T HA 0.457 4.799 4.350 -0.013 0.000 0.328 55 T C -0.013 174.765 174.700 0.130 0.000 1.048 55 T CA -0.195 62.021 62.100 0.193 0.000 1.033 55 T CB 0.629 69.567 68.868 0.116 0.000 1.010 55 T HN 0.938 nan 8.240 nan 0.000 0.469 56 S N 3.126 118.781 115.700 -0.076 0.000 2.584 56 S HA 0.598 5.060 4.470 -0.013 0.000 0.273 56 S C 0.727 175.203 174.600 -0.207 0.000 1.311 56 S CA -0.862 57.057 58.200 -0.469 0.000 1.034 56 S CB 0.948 63.846 63.200 -0.503 0.000 0.939 56 S HN 0.596 nan 8.310 nan 0.000 0.513 57 L N 0.586 121.690 121.223 -0.199 0.000 2.641 57 L HA 0.405 4.738 4.340 -0.013 0.000 0.207 57 L C 0.676 177.527 176.870 -0.032 0.000 1.049 57 L CA -0.163 54.628 54.840 -0.082 0.000 0.866 57 L CB 0.065 42.085 42.059 -0.066 0.000 1.264 57 L HN 0.867 nan 8.230 nan 0.000 0.483 58 R N -0.555 119.917 120.500 -0.047 0.000 2.728 58 R HA 0.576 4.909 4.340 -0.013 0.000 0.274 58 R C -1.478 174.748 176.300 -0.124 0.000 1.030 58 R CA -0.640 55.451 56.100 -0.015 0.000 0.876 58 R CB 1.628 31.902 30.300 -0.044 0.000 1.259 58 R HN -0.024 nan 8.270 nan 0.000 0.468 59 I N 2.045 122.510 120.570 -0.175 0.000 2.545 59 I HA 0.660 4.822 4.170 -0.013 0.000 0.292 59 I C -1.442 174.560 176.117 -0.191 0.000 1.040 59 I CA -1.321 59.798 61.300 -0.302 0.000 1.068 59 I CB 1.683 39.270 38.000 -0.688 0.000 1.251 59 I HN 0.760 nan 8.210 nan 0.000 0.424 60 L N 5.064 126.205 121.223 -0.137 0.000 2.424 60 L HA 0.653 4.986 4.340 -0.013 0.000 0.258 60 L C -1.706 175.138 176.870 -0.043 0.000 0.995 60 L CA -0.830 53.954 54.840 -0.093 0.000 0.821 60 L CB 2.019 44.029 42.059 -0.082 0.000 1.383 60 L HN 0.518 nan 8.230 nan 0.000 0.410 61 N N 1.974 120.646 118.700 -0.047 0.000 2.527 61 N HA 0.191 4.923 4.740 -0.013 0.000 0.236 61 N C -0.418 175.052 175.510 -0.066 0.000 0.999 61 N CA -0.371 52.664 53.050 -0.025 0.000 0.935 61 N CB 0.878 39.346 38.487 -0.032 0.000 1.132 61 N HN 0.880 nan 8.380 nan 0.000 0.511 62 N N 2.960 121.580 118.700 -0.134 0.000 2.268 62 N HA 0.152 4.885 4.740 -0.013 0.000 0.204 62 N C 1.053 176.425 175.510 -0.230 0.000 1.124 62 N CA 0.341 53.268 53.050 -0.205 0.000 0.838 62 N CB 0.050 38.362 38.487 -0.292 0.000 0.994 62 N HN 0.624 nan 8.380 nan 0.000 0.489 63 G N 0.604 109.342 108.800 -0.104 0.000 2.225 63 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.254 63 G HA3 -0.341 3.611 3.960 -0.013 0.000 0.254 63 G C 0.656 175.693 174.900 0.228 0.000 0.988 63 G CA 0.661 45.787 45.100 0.043 0.000 0.625 63 G HN 0.742 nan 8.290 nan 0.000 0.527 64 H N -1.263 117.926 119.070 0.198 0.000 3.535 64 H HA 0.712 5.276 4.556 0.014 0.000 0.260 64 H C 0.749 176.208 175.328 0.219 0.000 1.173 64 H CA 0.868 57.120 56.048 0.341 0.000 1.168 64 H CB 0.212 30.129 29.762 0.257 0.000 1.568 64 H HN 1.539 nan 8.280 nan 0.000 0.602 65 A N 1.094 123.896 122.820 -0.029 0.000 2.375 65 A HA 0.453 4.766 4.320 -0.013 0.000 0.299 65 A C -2.060 175.556 177.584 0.054 0.000 1.044 65 A CA -0.562 51.474 52.037 -0.002 0.000 0.585 65 A CB 0.207 19.166 19.000 -0.067 0.000 1.438 65 A HN 0.240 nan 8.150 nan 0.000 0.574 66 F N 0.195 120.178 119.950 0.055 0.000 2.540 66 F HA 0.802 5.309 4.527 -0.034 0.000 0.317 66 F C -0.632 175.129 175.800 -0.065 0.000 1.104 66 F CA -0.855 57.102 58.000 -0.071 0.000 0.913 66 F CB 1.424 40.332 39.000 -0.153 0.000 1.170 66 F HN 0.527 nan 8.300 nan 0.000 0.450 67 N N 2.115 120.781 118.700 -0.056 0.000 2.284 67 N HA 0.628 5.360 4.740 -0.013 0.000 0.300 67 N C -1.778 173.573 175.510 -0.266 0.000 1.047 67 N CA -1.054 51.891 53.050 -0.174 0.000 0.821 67 N CB 2.887 41.297 38.487 -0.128 0.000 1.337 67 N HN 0.427 nan 8.380 nan 0.000 0.482 68 V N 1.972 121.581 119.914 -0.508 0.000 2.398 68 V HA 0.251 4.363 4.120 -0.013 0.000 0.286 68 V C -0.207 175.641 176.094 -0.410 0.000 1.026 68 V CA -0.507 61.414 62.300 -0.632 0.000 0.868 68 V CB 1.338 32.466 31.823 -1.158 0.000 0.982 68 V HN 0.671 nan 8.190 nan 0.000 0.443 69 E N 3.801 123.814 120.200 -0.313 0.000 2.214 69 E HA 0.674 5.017 4.350 -0.013 0.000 0.274 69 E C -1.472 174.966 176.600 -0.270 0.000 0.977 69 E CA -0.370 55.938 56.400 -0.153 0.000 0.827 69 E CB 1.978 31.615 29.700 -0.104 0.000 1.130 69 E HN 0.487 nan 8.360 nan 0.000 0.394 70 F N 0.385 120.315 119.950 -0.034 0.000 2.593 70 F HA 0.181 4.701 4.527 -0.012 0.000 0.320 70 F C 0.005 175.820 175.800 0.024 0.000 1.060 70 F CA -1.123 56.879 58.000 0.003 0.000 0.940 70 F CB 1.415 40.409 39.000 -0.011 0.000 1.268 70 F HN 0.300 nan 8.300 nan 0.000 0.475 71 D N 1.731 122.260 120.400 0.215 0.000 2.338 71 D HA 0.074 4.707 4.640 -0.013 0.000 0.255 71 D C -0.194 176.215 176.300 0.182 0.000 1.237 71 D CA -0.058 54.034 54.000 0.154 0.000 0.883 71 D CB 0.370 41.236 40.800 0.110 0.000 1.087 71 D HN 0.531 nan 8.370 nan 0.000 0.485 72 D N 1.188 121.711 120.400 0.205 0.000 2.755 72 D HA -0.022 4.610 4.640 -0.013 0.000 0.257 72 D C 0.788 177.255 176.300 0.279 0.000 1.291 72 D CA -0.308 53.843 54.000 0.251 0.000 0.836 72 D CB -0.221 40.833 40.800 0.423 0.000 1.059 72 D HN 0.183 nan 8.370 nan 0.000 0.486 73 S N -1.251 114.560 115.700 0.185 0.000 2.501 73 S HA 0.076 4.539 4.470 -0.013 0.000 0.220 73 S C 0.765 175.439 174.600 0.123 0.000 0.997 73 S CA 0.036 58.333 58.200 0.160 0.000 0.919 73 S CB 0.185 63.451 63.200 0.110 0.000 0.778 73 S HN 0.261 nan 8.310 nan 0.000 0.523 74 Q N 0.087 119.944 119.800 0.095 0.000 2.501 74 Q HA 0.350 4.682 4.340 -0.013 0.000 0.288 74 Q C -1.872 174.144 176.000 0.027 0.000 1.051 74 Q CA -0.860 54.977 55.803 0.056 0.000 0.788 74 Q CB 1.543 30.310 28.738 0.049 0.000 1.469 74 Q HN 0.067 nan 8.270 nan 0.000 0.416 75 D N 1.781 122.180 120.400 -0.001 0.000 2.597 75 D HA 0.045 4.677 4.640 -0.013 0.000 0.228 75 D C 0.220 176.524 176.300 0.007 0.000 1.120 75 D CA 0.567 54.552 54.000 -0.025 0.000 1.083 75 D CB 0.342 41.120 40.800 -0.037 0.000 1.116 75 D HN 0.268 nan 8.370 nan 0.000 0.487 76 K N 0.252 120.667 120.400 0.025 0.000 2.214 76 K HA 0.235 4.548 4.320 -0.013 0.000 0.201 76 K C 0.610 177.251 176.600 0.069 0.000 1.049 76 K CA 0.294 56.610 56.287 0.049 0.000 0.978 76 K CB 0.691 33.231 32.500 0.068 0.000 0.842 76 K HN 0.150 nan 8.250 nan 0.000 0.474 77 A N 1.889 124.745 122.820 0.060 0.000 2.340 77 A HA 0.515 4.828 4.320 -0.013 0.000 0.297 77 A C -0.599 177.102 177.584 0.194 0.000 1.195 77 A CA -0.659 51.464 52.037 0.143 0.000 0.769 77 A CB 0.814 19.728 19.000 -0.143 0.000 1.163 77 A HN 0.023 nan 8.150 nan 0.000 0.472 78 V N 0.860 120.921 119.914 0.244 0.000 3.078 78 V HA 0.820 4.932 4.120 -0.013 0.000 0.311 78 V C -1.021 175.087 176.094 0.023 0.000 1.138 78 V CA -0.963 61.419 62.300 0.137 0.000 1.007 78 V CB 1.962 33.794 31.823 0.014 0.000 1.045 78 V HN 0.861 nan 8.190 nan 0.000 0.432 79 L N 3.007 124.190 121.223 -0.067 0.000 2.365 79 L HA 0.815 5.147 4.340 -0.013 0.000 0.273 79 L C -0.670 176.091 176.870 -0.182 0.000 1.000 79 L CA -0.414 54.266 54.840 -0.267 0.000 0.819 79 L CB 1.862 43.542 42.059 -0.631 0.000 1.284 79 L HN 1.181 nan 8.230 nan 0.000 0.418 80 K N 2.699 122.983 120.400 -0.193 0.000 2.614 80 K HA 0.784 5.096 4.320 -0.013 0.000 0.293 80 K C -0.332 176.180 176.600 -0.146 0.000 1.045 80 K CA -0.305 55.907 56.287 -0.124 0.000 0.880 80 K CB 1.420 33.882 32.500 -0.063 0.000 1.552 80 K HN 0.777 nan 8.250 nan 0.000 0.404 81 G N -0.638 108.102 108.800 -0.101 0.000 2.681 81 G HA2 0.236 4.188 3.960 -0.013 0.000 0.220 81 G HA3 0.236 4.188 3.960 -0.013 0.000 0.220 81 G C 0.516 175.345 174.900 -0.118 0.000 1.353 81 G CA 0.318 45.366 45.100 -0.086 0.000 0.872 81 G HN 1.903 nan 8.290 nan 0.000 0.557 82 G N -1.018 107.742 108.800 -0.067 0.000 2.547 82 G HA2 0.030 3.983 3.960 -0.013 0.000 0.271 82 G HA3 0.030 3.983 3.960 -0.013 0.000 0.271 82 G C -0.450 174.453 174.900 0.006 0.000 1.209 82 G CA 1.378 46.451 45.100 -0.045 0.000 0.959 82 G HN 1.608 nan 8.290 nan 0.000 0.563 83 P HA 0.240 nan 4.420 nan 0.000 0.251 83 P C 0.868 178.139 177.300 -0.048 0.000 1.223 83 P CA 0.232 63.332 63.100 -0.001 0.000 0.796 83 P CB 0.068 31.788 31.700 0.033 0.000 1.068 84 L N 0.706 121.860 121.223 -0.114 0.000 2.417 84 L HA 0.285 4.617 4.340 -0.013 0.000 0.268 84 L C 0.371 177.251 176.870 0.017 0.000 1.158 84 L CA 0.062 54.844 54.840 -0.097 0.000 0.819 84 L CB 0.182 42.088 42.059 -0.256 0.000 1.112 84 L HN -0.195 nan 8.230 nan 0.000 0.458 85 D N 2.211 122.678 120.400 0.113 0.000 2.425 85 D HA 0.537 5.169 4.640 -0.013 0.000 0.240 85 D C 0.279 176.643 176.300 0.106 0.000 1.080 85 D CA 0.290 54.340 54.000 0.082 0.000 0.836 85 D CB 1.946 42.778 40.800 0.054 0.000 1.125 85 D HN 0.771 nan 8.370 nan 0.000 0.525 86 G N 1.874 110.698 108.800 0.040 0.000 2.712 86 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.683 86 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.683 86 G C -0.439 174.482 174.900 0.036 0.000 1.320 86 G CA -0.966 44.118 45.100 -0.026 0.000 0.847 86 G HN 0.385 nan 8.290 nan 0.000 0.553 87 T N 1.110 115.620 114.554 -0.073 0.000 2.771 87 T HA 0.581 4.924 4.350 -0.013 0.000 0.291 87 T C -0.768 173.834 174.700 -0.163 0.000 0.954 87 T CA 0.161 62.226 62.100 -0.058 0.000 1.045 87 T CB 0.930 69.734 68.868 -0.107 0.000 0.917 87 T HN 0.479 nan 8.240 nan 0.000 0.484 88 Y N 1.983 122.174 120.300 -0.181 0.000 2.335 88 Y HA 0.470 5.012 4.550 -0.014 0.000 0.338 88 Y C 0.856 176.642 175.900 -0.189 0.000 0.977 88 Y CA -1.173 56.814 58.100 -0.189 0.000 1.114 88 Y CB 1.182 39.562 38.460 -0.134 0.000 1.182 88 Y HN 0.385 nan 8.280 nan 0.000 0.463 89 R N 2.648 122.968 120.500 -0.300 0.000 2.368 89 R HA 0.409 4.742 4.340 -0.013 0.000 0.302 89 R C -1.002 175.199 176.300 -0.164 0.000 1.002 89 R CA -1.218 54.700 56.100 -0.305 0.000 0.929 89 R CB 1.366 31.292 30.300 -0.623 0.000 1.073 89 R HN 0.544 nan 8.270 nan 0.000 0.464 90 L N 4.336 125.506 121.223 -0.088 0.000 2.500 90 L HA 0.065 4.398 4.340 -0.013 0.000 0.272 90 L C 0.464 177.237 176.870 -0.163 0.000 1.149 90 L CA 0.847 55.461 54.840 -0.376 0.000 0.897 90 L CB 0.186 41.888 42.059 -0.595 0.000 1.178 90 L HN 0.799 nan 8.230 nan 0.000 0.473 91 I N 3.194 123.735 120.570 -0.048 0.000 3.445 91 I HA 0.130 4.292 4.170 -0.013 0.000 0.288 91 I C 0.151 176.325 176.117 0.094 0.000 1.198 91 I CA 0.144 61.517 61.300 0.122 0.000 1.417 91 I CB 0.272 38.398 38.000 0.209 0.000 1.205 91 I HN 0.885 nan 8.210 nan 0.000 0.448 92 Q N 0.368 120.186 119.800 0.029 0.000 2.687 92 Q HA 0.358 4.690 4.340 -0.013 0.000 0.295 92 Q C -1.525 174.539 176.000 0.105 0.000 0.920 92 Q CA -0.856 54.995 55.803 0.081 0.000 0.766 92 Q CB 1.889 30.610 28.738 -0.030 0.000 1.467 92 Q HN 0.101 nan 8.270 nan 0.000 0.415 93 F N -0.453 119.546 119.950 0.081 0.000 2.591 93 F HA 0.817 5.340 4.527 -0.006 0.000 0.309 93 F C -1.788 173.955 175.800 -0.095 0.000 1.098 93 F CA -0.733 57.257 58.000 -0.017 0.000 0.937 93 F CB 2.063 41.053 39.000 -0.017 0.000 1.250 93 F HN 0.751 nan 8.300 nan 0.000 0.447 94 D N 1.387 121.844 120.400 0.095 0.000 2.579 94 D HA 0.566 5.198 4.640 -0.013 0.000 0.257 94 D C -1.798 174.375 176.300 -0.212 0.000 1.176 94 D CA -0.346 53.595 54.000 -0.097 0.000 0.914 94 D CB 2.699 43.474 40.800 -0.042 0.000 1.431 94 D HN 0.435 nan 8.370 nan 0.000 0.454 95 F N -0.870 118.940 119.950 -0.234 0.000 2.603 95 F HA 0.420 4.935 4.527 -0.019 0.000 0.317 95 F C 0.021 175.773 175.800 -0.079 0.000 1.066 95 F CA -0.695 57.315 58.000 0.017 0.000 0.941 95 F CB 2.078 41.205 39.000 0.212 0.000 1.291 95 F HN 0.193 nan 8.300 nan 0.000 0.472 96 H N 0.503 119.884 119.070 0.519 0.000 2.609 96 H HA 0.329 4.882 4.556 -0.007 0.000 0.344 96 H C -1.477 174.152 175.328 0.501 0.000 1.040 96 H CA -0.824 55.409 56.048 0.308 0.000 1.216 96 H CB 1.981 31.912 29.762 0.283 0.000 1.529 96 H HN 0.815 nan 8.280 nan 0.000 0.519 97 W N 2.210 123.769 121.300 0.432 0.000 3.038 97 W HA 0.715 5.356 4.660 -0.031 0.000 0.347 97 W C -0.734 176.022 176.519 0.395 0.000 1.219 97 W CA -1.338 56.227 57.345 0.365 0.000 1.142 97 W CB 0.492 30.175 29.460 0.372 0.000 1.484 97 W HN 0.640 nan 8.180 nan 0.000 0.586 98 G N -0.218 108.881 108.800 0.498 0.000 2.667 98 G HA2 0.423 4.376 3.960 -0.013 0.000 0.310 98 G HA3 0.423 4.376 3.960 -0.013 0.000 0.310 98 G C 0.264 175.401 174.900 0.395 0.000 1.259 98 G CA -0.413 44.952 45.100 0.441 0.000 1.019 98 G HN 0.877 nan 8.290 nan 0.000 0.496 99 S N -1.332 114.556 115.700 0.315 0.000 2.436 99 S HA 0.175 4.638 4.470 -0.013 0.000 0.228 99 S C 0.678 175.385 174.600 0.179 0.000 1.014 99 S CA 0.411 58.754 58.200 0.237 0.000 0.950 99 S CB -0.168 63.149 63.200 0.195 0.000 0.784 99 S HN 0.197 nan 8.310 nan 0.000 0.504 100 L N 1.392 122.714 121.223 0.166 0.000 2.283 100 L HA 0.533 4.866 4.340 -0.013 0.000 0.259 100 L C 0.293 177.216 176.870 0.089 0.000 1.027 100 L CA -0.554 54.350 54.840 0.107 0.000 0.828 100 L CB 0.955 43.065 42.059 0.084 0.000 1.380 100 L HN -0.068 nan 8.230 nan 0.000 0.425 101 D N 0.795 121.226 120.400 0.051 0.000 2.312 101 D HA -0.044 4.589 4.640 -0.013 0.000 0.211 101 D C 1.710 178.012 176.300 0.004 0.000 0.964 101 D CA 1.124 55.143 54.000 0.031 0.000 0.877 101 D CB 0.249 41.056 40.800 0.013 0.000 0.924 101 D HN 0.834 nan 8.370 nan 0.000 0.515 102 G N -0.010 108.787 108.800 -0.005 0.000 2.744 102 G HA2 -0.071 3.881 3.960 -0.013 0.000 0.211 102 G HA3 -0.071 3.881 3.960 -0.013 0.000 0.211 102 G C 0.539 175.385 174.900 -0.089 0.000 1.143 102 G CA 0.125 45.197 45.100 -0.047 0.000 0.788 102 G HN 0.379 nan 8.290 nan 0.000 0.534 103 Q N -3.257 116.497 119.800 -0.077 0.000 2.482 103 Q HA 0.598 4.931 4.340 -0.013 0.000 0.286 103 Q C 0.042 175.920 176.000 -0.203 0.000 1.007 103 Q CA -0.501 55.168 55.803 -0.223 0.000 0.801 103 Q CB 1.655 30.288 28.738 -0.175 0.000 1.455 103 Q HN 0.330 nan 8.270 nan 0.000 0.398 104 G N 0.714 109.163 108.800 -0.585 0.000 3.505 104 G HA2 -0.162 3.791 3.960 -0.013 0.000 0.210 104 G HA3 -0.162 3.791 3.960 -0.013 0.000 0.210 104 G C 0.103 174.893 174.900 -0.184 0.000 1.047 104 G CA 0.079 44.983 45.100 -0.328 0.000 0.884 104 G HN 1.146 nan 8.290 nan 0.000 0.434 105 S N 0.480 116.133 115.700 -0.078 0.000 2.593 105 S HA 0.546 5.008 4.470 -0.013 0.000 0.269 105 S C 0.862 175.499 174.600 0.062 0.000 1.334 105 S CA 0.828 59.137 58.200 0.181 0.000 1.015 105 S CB 2.054 65.511 63.200 0.428 0.000 0.912 105 S HN 0.384 nan 8.310 nan 0.000 0.541 106 E N 0.693 121.012 120.200 0.198 0.000 2.079 106 E HA 0.048 4.390 4.350 -0.013 0.000 0.191 106 E C -0.049 176.545 176.600 -0.011 0.000 0.961 106 E CA 0.421 56.877 56.400 0.094 0.000 0.823 106 E CB -0.120 29.596 29.700 0.026 0.000 0.789 106 E HN 0.788 nan 8.360 nan 0.000 0.459 107 H N 0.355 119.535 119.070 0.182 0.000 2.615 107 H HA 0.157 4.705 4.556 -0.013 0.000 0.363 107 H C -0.043 175.463 175.328 0.297 0.000 1.148 107 H CA 0.463 56.626 56.048 0.192 0.000 1.401 107 H CB 1.049 30.936 29.762 0.208 0.000 1.461 107 H HN 0.021 nan 8.280 nan 0.000 0.588 108 T N -1.078 113.623 114.554 0.245 0.000 2.903 108 T HA 0.582 4.925 4.350 -0.013 0.000 0.299 108 T C -1.076 173.613 174.700 -0.018 0.000 1.093 108 T CA -1.000 61.132 62.100 0.054 0.000 1.002 108 T CB 1.170 70.010 68.868 -0.045 0.000 1.127 108 T HN 0.281 nan 8.240 nan 0.000 0.488 109 V N 2.544 122.391 119.914 -0.111 0.000 2.376 109 V HA 0.395 4.508 4.120 -0.013 0.000 0.287 109 V C -0.411 175.605 176.094 -0.130 0.000 1.015 109 V CA -0.522 61.682 62.300 -0.161 0.000 0.834 109 V CB 0.759 32.528 31.823 -0.089 0.000 1.001 109 V HN 1.130 nan 8.190 nan 0.000 0.428 110 D N 4.251 124.574 120.400 -0.128 0.000 2.870 110 D HA -0.167 4.466 4.640 -0.013 0.000 0.228 110 D C 1.019 177.273 176.300 -0.078 0.000 1.147 110 D CA 1.006 54.961 54.000 -0.077 0.000 0.757 110 D CB -0.450 40.327 40.800 -0.038 0.000 1.091 110 D HN 0.814 nan 8.370 nan 0.000 0.429 111 K N -2.479 117.865 120.400 -0.094 0.000 3.553 111 K HA -0.254 4.058 4.320 -0.013 0.000 0.303 111 K C 0.500 177.024 176.600 -0.127 0.000 1.327 111 K CA 1.334 57.565 56.287 -0.094 0.000 0.983 111 K CB -1.570 30.887 32.500 -0.071 0.000 1.275 111 K HN 0.591 nan 8.250 nan 0.000 0.453 112 K N 2.404 122.703 120.400 -0.168 0.000 2.297 112 K HA 0.166 4.478 4.320 -0.013 0.000 0.286 112 K C -0.471 175.939 176.600 -0.317 0.000 1.053 112 K CA -0.095 56.034 56.287 -0.263 0.000 0.940 112 K CB 0.584 32.877 32.500 -0.346 0.000 1.019 112 K HN -0.026 nan 8.250 nan 0.000 0.475 113 K N 3.634 123.840 120.400 -0.323 0.000 2.159 113 K HA 0.218 4.530 4.320 -0.013 0.000 0.266 113 K C -0.990 175.397 176.600 -0.354 0.000 0.975 113 K CA -0.681 55.442 56.287 -0.273 0.000 0.865 113 K CB 0.989 33.323 32.500 -0.276 0.000 1.087 113 K HN 0.392 nan 8.250 nan 0.000 0.446 114 Y N -0.086 120.111 120.300 -0.172 0.000 2.519 114 Y HA 0.228 4.770 4.550 -0.013 0.000 0.324 114 Y C 1.412 177.300 175.900 -0.020 0.000 1.214 114 Y CA -0.380 57.670 58.100 -0.084 0.000 1.260 114 Y CB 1.228 39.672 38.460 -0.026 0.000 1.311 114 Y HN 0.745 nan 8.280 nan 0.000 0.505 115 A N 1.107 124.049 122.820 0.204 0.000 1.940 115 A HA 0.244 4.557 4.320 -0.013 0.000 0.219 115 A C 0.879 178.591 177.584 0.214 0.000 1.176 115 A CA 2.007 54.131 52.037 0.145 0.000 0.631 115 A CB -0.607 18.458 19.000 0.108 0.000 0.814 115 A HN 0.821 nan 8.150 nan 0.000 0.446 116 A N -2.118 120.879 122.820 0.295 0.000 2.536 116 A HA 0.663 4.976 4.320 -0.013 0.000 0.293 116 A C -0.989 176.844 177.584 0.415 0.000 1.119 116 A CA -0.022 52.253 52.037 0.396 0.000 0.654 116 A CB 0.715 19.994 19.000 0.466 0.000 1.291 116 A HN 0.291 nan 8.150 nan 0.000 0.439 117 E N -0.048 120.414 120.200 0.437 0.000 2.291 117 E HA 0.497 4.839 4.350 -0.013 0.000 0.276 117 E C -2.114 174.572 176.600 0.144 0.000 0.896 117 E CA -0.627 55.935 56.400 0.270 0.000 0.774 117 E CB 1.704 31.537 29.700 0.222 0.000 1.227 117 E HN 0.789 nan 8.360 nan 0.000 0.413 118 L N 4.730 125.951 121.223 -0.003 0.000 2.275 118 L HA 0.468 4.800 4.340 -0.013 0.000 0.288 118 L C -1.588 175.184 176.870 -0.163 0.000 1.046 118 L CA -0.082 54.592 54.840 -0.276 0.000 0.805 118 L CB 0.905 42.766 42.059 -0.330 0.000 1.193 118 L HN 0.638 nan 8.230 nan 0.000 0.426 119 H N 4.927 124.014 119.070 0.028 0.000 2.547 119 H HA 0.583 5.130 4.556 -0.015 0.000 0.342 119 H C -1.114 174.262 175.328 0.079 0.000 1.048 119 H CA -0.812 55.323 56.048 0.144 0.000 1.204 119 H CB 1.632 31.576 29.762 0.303 0.000 1.493 119 H HN 0.497 nan 8.280 nan 0.000 0.511 120 L N 4.063 125.408 121.223 0.204 0.000 2.280 120 L HA 0.314 4.647 4.340 -0.013 0.000 0.287 120 L C -0.571 176.323 176.870 0.040 0.000 1.023 120 L CA -0.617 54.280 54.840 0.095 0.000 0.819 120 L CB 1.310 43.436 42.059 0.112 0.000 1.212 120 L HN 0.373 nan 8.230 nan 0.000 0.420 121 V N 2.611 122.493 119.914 -0.053 0.000 2.439 121 V HA 0.451 4.564 4.120 -0.013 0.000 0.282 121 V C -0.482 175.539 176.094 -0.122 0.000 1.039 121 V CA -0.630 61.673 62.300 0.006 0.000 0.913 121 V CB 1.054 32.929 31.823 0.087 0.000 0.983 121 V HN 0.674 nan 8.190 nan 0.000 0.460 122 H N 2.878 122.033 119.070 0.141 0.000 2.821 122 H HA 0.651 5.201 4.556 -0.010 0.000 0.373 122 H C -0.891 174.662 175.328 0.376 0.000 1.165 122 H CA -0.657 55.498 56.048 0.178 0.000 1.154 122 H CB 1.736 31.553 29.762 0.092 0.000 1.765 122 H HN 0.810 nan 8.280 nan 0.000 0.549 123 W N 1.226 122.769 121.300 0.403 0.000 2.819 123 W HA 0.439 5.091 4.660 -0.014 0.000 0.337 123 W C -0.913 175.631 176.519 0.042 0.000 1.077 123 W CA -0.883 56.632 57.345 0.283 0.000 1.226 123 W CB 1.117 30.778 29.460 0.335 0.000 1.419 123 W HN 0.444 nan 8.180 nan 0.000 0.502 124 N N 3.308 122.020 118.700 0.021 0.000 2.427 124 N HA -0.008 4.725 4.740 -0.013 0.000 0.269 124 N C 0.681 176.141 175.510 -0.084 0.000 1.235 124 N CA 0.632 53.373 53.050 -0.516 0.000 0.934 124 N CB 0.922 39.125 38.487 -0.473 0.000 1.121 124 N HN 0.552 nan 8.380 nan 0.000 0.480 128 Y N 1.770 122.112 120.300 0.069 0.000 2.490 128 Y HA 0.320 4.862 4.550 -0.013 0.000 0.281 128 Y C 1.854 177.788 175.900 0.057 0.000 1.174 128 Y CA 0.908 59.039 58.100 0.052 0.000 1.295 128 Y CB 0.620 39.093 38.460 0.021 0.000 1.062 128 Y HN 0.517 nan 8.280 nan 0.000 0.522 129 G N 0.549 109.510 108.800 0.270 0.000 2.562 129 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.241 129 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.241 129 G C 0.040 174.954 174.900 0.024 0.000 1.120 129 G CA 0.913 46.137 45.100 0.206 0.000 0.673 129 G HN 0.538 nan 8.290 nan 0.000 0.519 130 D N -2.281 117.943 120.400 -0.293 0.000 2.626 130 D HA 0.597 5.230 4.640 -0.013 0.000 0.278 130 D C 0.643 176.351 176.300 -0.986 0.000 1.211 130 D CA -0.429 53.126 54.000 -0.742 0.000 0.903 130 D CB 0.099 40.699 40.800 -0.333 0.000 1.408 130 D HN 0.176 nan 8.370 nan 0.000 0.454 131 F N 0.758 119.963 119.950 -1.241 0.000 2.134 131 F HA 0.108 4.629 4.527 -0.009 0.000 0.299 131 F C 2.208 177.778 175.800 -0.382 0.000 1.097 131 F CA 2.229 59.708 58.000 -0.868 0.000 1.264 131 F CB -0.441 38.143 39.000 -0.693 0.000 1.001 131 F HN 0.518 nan 8.300 nan 0.000 0.479 132 G N 0.172 108.814 108.800 -0.264 0.000 2.448 132 G HA2 -0.214 3.739 3.960 -0.013 0.000 0.219 132 G HA3 -0.214 3.739 3.960 -0.013 0.000 0.219 132 G C 1.686 176.427 174.900 -0.264 0.000 1.127 132 G CA 0.674 45.637 45.100 -0.229 0.000 0.766 132 G HN 0.188 nan 8.290 nan 0.000 0.552 133 K N 0.616 120.861 120.400 -0.259 0.000 2.166 133 K HA 0.291 4.604 4.320 -0.013 0.000 0.201 133 K C 2.790 179.192 176.600 -0.329 0.000 1.052 133 K CA 0.893 57.052 56.287 -0.214 0.000 0.969 133 K CB -0.683 31.756 32.500 -0.103 0.000 0.761 133 K HN 0.207 nan 8.250 nan 0.000 0.459 134 A N 1.546 124.174 122.820 -0.320 0.000 1.902 134 A HA -0.117 4.195 4.320 -0.013 0.000 0.217 134 A C 2.095 179.435 177.584 -0.406 0.000 1.181 134 A CA 1.849 53.698 52.037 -0.312 0.000 0.623 134 A CB -0.821 18.173 19.000 -0.010 0.000 0.818 134 A HN 0.132 nan 8.150 nan 0.000 0.443 135 V N -2.549 117.065 119.914 -0.500 0.000 3.383 135 V HA -0.097 4.015 4.120 -0.013 0.000 0.272 135 V C 1.297 177.224 176.094 -0.278 0.000 1.181 135 V CA 1.771 63.831 62.300 -0.399 0.000 1.171 135 V CB -1.095 30.464 31.823 -0.441 0.000 0.800 135 V HN 0.619 nan 8.190 nan 0.000 0.515 136 Q N -0.078 119.543 119.800 -0.299 0.000 2.247 136 Q HA 0.262 4.594 4.340 -0.013 0.000 0.204 136 Q C -0.043 175.798 176.000 -0.265 0.000 0.872 136 Q CA -0.001 55.660 55.803 -0.236 0.000 0.951 136 Q CB 0.484 29.097 28.738 -0.209 0.000 1.099 136 Q HN 0.669 nan 8.270 nan 0.000 0.501 137 Q N 0.086 119.682 119.800 -0.340 0.000 2.377 137 Q HA 0.233 4.566 4.340 -0.013 0.000 0.271 137 Q C -2.024 173.888 176.000 -0.147 0.000 1.077 137 Q CA -2.148 53.459 55.803 -0.327 0.000 0.820 137 Q CB 1.472 29.764 28.738 -0.743 0.000 1.347 137 Q HN -0.098 nan 8.270 nan 0.000 0.444 138 P HA -0.136 nan 4.420 nan 0.000 0.220 138 P C 0.237 177.565 177.300 0.047 0.000 1.148 138 P CA 1.394 64.495 63.100 0.001 0.000 0.803 138 P CB 0.370 32.083 31.700 0.022 0.000 0.782 139 D N -1.902 118.559 120.400 0.103 0.000 2.571 139 D HA 0.122 4.754 4.640 -0.013 0.000 0.239 139 D C 1.690 178.181 176.300 0.319 0.000 1.267 139 D CA -0.289 53.835 54.000 0.207 0.000 0.823 139 D CB -1.017 39.919 40.800 0.226 0.000 1.056 139 D HN 0.006 nan 8.370 nan 0.000 0.494 140 G N 0.598 109.502 108.800 0.173 0.000 2.440 140 G HA2 -0.006 3.946 3.960 -0.013 0.000 0.218 140 G HA3 -0.006 3.946 3.960 -0.013 0.000 0.218 140 G C 0.702 175.756 174.900 0.256 0.000 1.154 140 G CA 0.556 45.734 45.100 0.130 0.000 0.767 140 G HN 0.303 nan 8.290 nan 0.000 0.552 141 L N -0.962 120.395 121.223 0.224 0.000 2.309 141 L HA 0.739 5.071 4.340 -0.013 0.000 0.261 141 L C -0.664 176.263 176.870 0.094 0.000 1.021 141 L CA -1.180 53.818 54.840 0.263 0.000 0.823 141 L CB 2.429 44.545 42.059 0.096 0.000 1.366 141 L HN 0.083 nan 8.230 nan 0.000 0.423 142 A N 1.311 124.151 122.820 0.032 0.000 2.353 142 A HA 0.758 5.071 4.320 -0.013 0.000 0.299 142 A C -1.222 176.230 177.584 -0.220 0.000 1.089 142 A CA -0.435 51.406 52.037 -0.327 0.000 0.736 142 A CB 1.557 20.140 19.000 -0.695 0.000 1.195 142 A HN 0.312 nan 8.150 nan 0.000 0.447 143 V N 3.366 122.983 119.914 -0.495 0.000 2.487 143 V HA 0.391 4.503 4.120 -0.013 0.000 0.298 143 V C -0.204 175.738 176.094 -0.252 0.000 1.028 143 V CA -0.417 61.602 62.300 -0.467 0.000 0.860 143 V CB 1.581 32.732 31.823 -1.121 0.000 0.991 143 V HN 0.802 nan 8.190 nan 0.000 0.427 144 L N 4.366 125.592 121.223 0.004 0.000 2.261 144 L HA 0.626 4.958 4.340 -0.013 0.000 0.289 144 L C 0.847 177.827 176.870 0.185 0.000 1.059 144 L CA 0.078 54.955 54.840 0.061 0.000 0.816 144 L CB 0.964 43.077 42.059 0.091 0.000 1.191 144 L HN 0.840 nan 8.230 nan 0.000 0.431 145 G N 5.282 114.209 108.800 0.212 0.000 2.343 145 G HA2 0.672 4.624 3.960 -0.013 0.000 0.319 145 G HA3 0.672 4.624 3.960 -0.013 0.000 0.319 145 G C -0.764 174.095 174.900 -0.069 0.000 1.126 145 G CA -0.375 44.864 45.100 0.232 0.000 0.889 145 G HN 0.478 nan 8.290 nan 0.000 0.457 146 I N 1.615 122.128 120.570 -0.095 0.000 2.466 146 I HA 0.309 4.472 4.170 -0.013 0.000 0.289 146 I C -0.853 175.182 176.117 -0.137 0.000 1.026 146 I CA -0.654 60.566 61.300 -0.133 0.000 1.078 146 I CB 2.007 39.992 38.000 -0.025 0.000 1.249 146 I HN 0.255 nan 8.210 nan 0.000 0.429 147 F N 6.351 126.284 119.950 -0.028 0.000 2.412 147 F HA 0.397 4.916 4.527 -0.013 0.000 0.348 147 F C -0.113 175.634 175.800 -0.087 0.000 1.102 147 F CA -0.386 57.518 58.000 -0.160 0.000 1.196 147 F CB 0.641 39.225 39.000 -0.693 0.000 1.144 147 F HN 0.138 nan 8.300 nan 0.000 0.541 148 L N 3.971 125.342 121.223 0.246 0.000 2.322 148 L HA 0.493 4.826 4.340 -0.013 0.000 0.281 148 L C -0.297 176.717 176.870 0.240 0.000 1.014 148 L CA -0.705 54.262 54.840 0.211 0.000 0.815 148 L CB 1.756 43.953 42.059 0.230 0.000 1.247 148 L HN 0.616 nan 8.230 nan 0.000 0.421 149 K N 1.713 122.232 120.400 0.198 0.000 2.340 149 K HA 0.829 5.141 4.320 -0.013 0.000 0.244 149 K C -1.396 175.269 176.600 0.108 0.000 0.973 149 K CA -0.906 55.514 56.287 0.222 0.000 0.828 149 K CB 2.057 34.726 32.500 0.283 0.000 1.226 149 K HN 0.181 nan 8.250 nan 0.000 0.437 150 V N 1.783 121.739 119.914 0.071 0.000 2.406 150 V HA 0.553 4.665 4.120 -0.013 0.000 0.272 150 V C 0.464 176.574 176.094 0.026 0.000 1.043 150 V CA 0.431 62.746 62.300 0.026 0.000 0.915 150 V CB 0.292 32.119 31.823 0.007 0.000 0.988 150 V HN 1.088 nan 8.190 nan 0.000 0.466 151 G N 3.418 112.229 108.800 0.018 0.000 3.078 151 G HA2 0.304 4.256 3.960 -0.013 0.000 0.131 151 G HA3 0.304 4.256 3.960 -0.013 0.000 0.131 151 G C -0.274 174.631 174.900 0.009 0.000 1.219 151 G CA -0.146 44.965 45.100 0.017 0.000 1.319 151 G HN 0.545 nan 8.290 nan 0.000 0.653 152 S N 0.443 116.152 115.700 0.014 0.000 2.600 152 S HA 0.598 5.060 4.470 -0.013 0.000 0.265 152 S C 0.700 175.307 174.600 0.012 0.000 1.325 152 S CA 0.202 58.409 58.200 0.012 0.000 1.002 152 S CB 1.209 64.419 63.200 0.016 0.000 0.921 152 S HN 1.152 nan 8.310 nan 0.000 0.554 153 A N 1.161 123.987 122.820 0.010 0.000 2.386 153 A HA 0.463 4.776 4.320 -0.013 0.000 0.248 153 A C 0.120 177.722 177.584 0.030 0.000 1.082 153 A CA -0.136 51.908 52.037 0.012 0.000 0.789 153 A CB 0.033 19.040 19.000 0.011 0.000 1.025 153 A HN 0.521 nan 8.150 nan 0.000 0.490 154 K N 2.597 123.022 120.400 0.042 0.000 2.414 154 K HA 0.455 4.768 4.320 -0.013 0.000 0.251 154 K C -2.352 174.299 176.600 0.086 0.000 1.037 154 K CA -2.391 53.937 56.287 0.069 0.000 0.980 154 K CB 1.071 33.624 32.500 0.088 0.000 1.280 154 K HN 0.264 nan 8.250 nan 0.000 0.451 155 P HA -0.189 nan 4.420 nan 0.000 0.217 155 P C 1.021 178.389 177.300 0.114 0.000 1.162 155 P CA 1.654 64.800 63.100 0.076 0.000 0.901 155 P CB 0.162 31.893 31.700 0.053 0.000 0.793 156 G N -0.797 108.077 108.800 0.123 0.000 2.501 156 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.220 156 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.220 156 G C 1.377 176.479 174.900 0.336 0.000 1.114 156 G CA 0.415 45.618 45.100 0.172 0.000 0.757 156 G HN 0.254 nan 8.290 nan 0.000 0.559 157 L N -0.287 121.105 121.223 0.282 0.000 2.375 157 L HA 0.246 4.578 4.340 -0.013 0.000 0.215 157 L C 2.573 179.604 176.870 0.268 0.000 1.108 157 L CA 1.272 56.304 54.840 0.320 0.000 0.830 157 L CB -0.167 42.027 42.059 0.226 0.000 0.959 157 L HN 0.190 nan 8.230 nan 0.000 0.457 158 Q N 0.343 120.266 119.800 0.206 0.000 2.096 158 Q HA -0.245 4.088 4.340 -0.013 0.000 0.204 158 Q C 2.113 178.218 176.000 0.176 0.000 0.982 158 Q CA 1.921 57.814 55.803 0.151 0.000 0.850 158 Q CB -0.122 28.681 28.738 0.108 0.000 0.901 158 Q HN 0.465 nan 8.270 nan 0.000 0.422 159 K N -0.977 119.587 120.400 0.274 0.000 2.103 159 K HA -0.132 4.181 4.320 -0.013 0.000 0.207 159 K C 1.943 178.721 176.600 0.295 0.000 1.048 159 K CA 1.480 57.947 56.287 0.301 0.000 0.930 159 K CB -0.133 32.620 32.500 0.422 0.000 0.716 159 K HN 0.100 nan 8.250 nan 0.000 0.444 160 V N 0.765 120.813 119.914 0.223 0.000 2.358 160 V HA -0.209 3.904 4.120 -0.013 0.000 0.246 160 V C 2.272 178.254 176.094 -0.187 0.000 1.047 160 V CA 1.318 63.588 62.300 -0.050 0.000 1.035 160 V CB -0.293 31.517 31.823 -0.022 0.000 0.658 160 V HN 0.076 nan 8.190 nan 0.000 0.452 161 V N 0.448 120.332 119.914 -0.051 0.000 2.231 161 V HA -0.323 3.790 4.120 -0.013 0.000 0.248 161 V C 2.324 178.354 176.094 -0.107 0.000 1.054 161 V CA 2.495 64.752 62.300 -0.071 0.000 1.015 161 V CB -0.720 31.114 31.823 0.020 0.000 0.638 161 V HN 0.563 nan 8.190 nan 0.000 0.444 162 D N -0.694 119.684 120.400 -0.037 0.000 2.221 162 D HA -0.128 4.505 4.640 -0.013 0.000 0.204 162 D C 1.860 178.118 176.300 -0.071 0.000 0.982 162 D CA 1.205 55.185 54.000 -0.034 0.000 0.857 162 D CB -0.175 40.636 40.800 0.018 0.000 0.934 162 D HN 0.371 nan 8.370 nan 0.000 0.475 163 V N 0.508 120.357 119.914 -0.108 0.000 3.541 163 V HA -0.018 4.095 4.120 -0.013 0.000 0.267 163 V C 2.060 177.987 176.094 -0.279 0.000 1.213 163 V CA 0.344 62.551 62.300 -0.156 0.000 1.149 163 V CB -0.201 31.531 31.823 -0.151 0.000 0.822 163 V HN 0.134 nan 8.190 nan 0.000 0.462 164 L N -0.383 120.622 121.223 -0.362 0.000 2.079 164 L HA -0.178 4.155 4.340 -0.013 0.000 0.210 164 L C 2.322 179.031 176.870 -0.268 0.000 1.081 164 L CA 1.783 56.365 54.840 -0.431 0.000 0.752 164 L CB -0.770 40.956 42.059 -0.555 0.000 0.896 164 L HN 0.307 nan 8.230 nan 0.000 0.433 165 D N -0.144 120.143 120.400 -0.188 0.000 2.158 165 D HA -0.161 4.471 4.640 -0.013 0.000 0.197 165 D C 2.310 178.541 176.300 -0.116 0.000 0.995 165 D CA 1.480 55.403 54.000 -0.127 0.000 0.846 165 D CB -0.003 40.744 40.800 -0.089 0.000 0.941 165 D HN 0.215 nan 8.370 nan 0.000 0.456 166 S N -0.027 115.598 115.700 -0.125 0.000 2.481 166 S HA -0.030 4.432 4.470 -0.013 0.000 0.231 166 S C 1.682 176.213 174.600 -0.115 0.000 0.996 166 S CA 0.280 58.418 58.200 -0.104 0.000 0.942 166 S CB 0.050 63.193 63.200 -0.094 0.000 0.768 166 S HN 0.476 nan 8.310 nan 0.000 0.520 167 I N -1.918 118.560 120.570 -0.152 0.000 3.491 167 I HA 0.447 4.609 4.170 -0.013 0.000 0.332 167 I C 1.048 177.088 176.117 -0.129 0.000 1.565 167 I CA -0.456 60.759 61.300 -0.143 0.000 1.050 167 I CB 0.266 38.151 38.000 -0.191 0.000 1.348 167 I HN -0.129 nan 8.210 nan 0.000 0.506 168 K N 1.973 122.306 120.400 -0.112 0.000 2.089 168 K HA -0.138 4.175 4.320 -0.013 0.000 0.210 168 K C 0.891 177.457 176.600 -0.057 0.000 1.048 168 K CA 2.162 58.396 56.287 -0.089 0.000 0.926 168 K CB -0.082 32.377 32.500 -0.068 0.000 0.714 168 K HN 0.710 nan 8.250 nan 0.000 0.448 169 T N -1.839 112.689 114.554 -0.044 0.000 2.940 169 T HA 0.241 4.583 4.350 -0.013 0.000 0.288 169 T C -0.627 174.062 174.700 -0.019 0.000 1.033 169 T CA -1.100 60.988 62.100 -0.020 0.000 1.033 169 T CB 1.722 70.583 68.868 -0.012 0.000 1.079 169 T HN 0.104 nan 8.240 nan 0.000 0.496 170 K N 0.458 120.858 120.400 -0.000 0.000 2.466 170 K HA 0.295 4.607 4.320 -0.013 0.000 0.278 170 K C 1.375 177.966 176.600 -0.015 0.000 1.048 170 K CA 1.389 57.675 56.287 -0.002 0.000 1.088 170 K CB -0.769 31.744 32.500 0.021 0.000 0.884 170 K HN 1.109 nan 8.250 nan 0.000 0.478 171 G N 3.201 111.985 108.800 -0.027 0.000 2.213 171 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.226 171 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.226 171 G C -0.286 174.593 174.900 -0.035 0.000 0.992 171 G CA -0.328 44.755 45.100 -0.028 0.000 0.632 171 G HN 0.521 nan 8.290 nan 0.000 0.511 172 K N 1.415 121.790 120.400 -0.042 0.000 2.295 172 K HA 0.613 4.926 4.320 -0.013 0.000 0.270 172 K C 0.505 177.066 176.600 -0.065 0.000 1.011 172 K CA 0.654 56.910 56.287 -0.052 0.000 0.953 172 K CB 1.437 33.900 32.500 -0.061 0.000 0.956 172 K HN 0.903 nan 8.250 nan 0.000 0.477 173 S N -0.735 114.927 115.700 -0.064 0.000 2.579 173 S HA 0.848 5.311 4.470 -0.013 0.000 0.272 173 S C -1.347 173.212 174.600 -0.068 0.000 1.141 173 S CA -0.981 57.175 58.200 -0.074 0.000 0.843 173 S CB 2.168 65.331 63.200 -0.061 0.000 1.122 173 S HN 0.637 nan 8.310 nan 0.000 0.468 174 A N 1.155 123.931 122.820 -0.072 0.000 2.547 174 A HA 0.678 4.990 4.320 -0.013 0.000 0.297 174 A C -1.436 176.152 177.584 0.006 0.000 1.056 174 A CA -0.826 51.187 52.037 -0.039 0.000 0.688 174 A CB 0.914 19.883 19.000 -0.052 0.000 1.282 174 A HN 0.778 nan 8.150 nan 0.000 0.400 175 D N 0.534 120.950 120.400 0.026 0.000 2.525 175 D HA 0.276 4.909 4.640 -0.013 0.000 0.235 175 D C -0.980 175.408 176.300 0.146 0.000 1.137 175 D CA 1.517 55.545 54.000 0.047 0.000 0.868 175 D CB 0.283 41.095 40.800 0.020 0.000 1.180 175 D HN 0.353 nan 8.370 nan 0.000 0.465 176 F N 1.735 121.630 119.950 -0.093 0.000 2.971 176 F HA 0.103 4.630 4.527 -0.000 0.000 0.373 176 F C -0.325 175.424 175.800 -0.085 0.000 1.288 176 F CA -0.500 57.440 58.000 -0.100 0.000 1.204 176 F CB 0.547 39.450 39.000 -0.162 0.000 1.852 176 F HN 0.129 nan 8.300 nan 0.000 0.624 177 T N -1.087 113.353 114.554 -0.191 0.000 2.943 177 T HA 0.407 4.750 4.350 -0.013 0.000 0.284 177 T C 0.302 174.882 174.700 -0.200 0.000 1.015 177 T CA -0.432 61.572 62.100 -0.159 0.000 1.042 177 T CB 1.519 70.340 68.868 -0.079 0.000 1.055 177 T HN 0.481 nan 8.240 nan 0.000 0.500 178 N N -1.179 117.455 118.700 -0.112 0.000 2.776 178 N HA -0.176 4.557 4.740 -0.013 0.000 0.249 178 N C -1.105 174.358 175.510 -0.079 0.000 1.111 178 N CA 0.388 53.392 53.050 -0.077 0.000 0.711 178 N CB -1.710 36.733 38.487 -0.074 0.000 1.065 178 N HN 0.645 nan 8.380 nan 0.000 0.556 179 F N 1.516 121.343 119.950 -0.206 0.000 2.411 179 F HA 0.348 4.873 4.527 -0.004 0.000 0.350 179 F C 0.186 176.053 175.800 0.111 0.000 1.114 179 F CA -0.957 56.977 58.000 -0.110 0.000 1.135 179 F CB 0.782 39.681 39.000 -0.169 0.000 1.120 179 F HN -0.038 nan 8.300 nan 0.000 0.495 180 D N 8.746 128.614 120.400 -0.886 0.000 2.427 180 D HA 0.293 4.926 4.640 -0.013 0.000 0.226 180 D C -1.773 174.213 176.300 -0.523 0.000 1.076 180 D CA -2.498 51.235 54.000 -0.445 0.000 0.849 180 D CB 1.735 42.383 40.800 -0.254 0.000 1.052 180 D HN 0.252 nan 8.370 nan 0.000 0.515 181 P HA -0.117 nan 4.420 nan 0.000 0.221 181 P C 1.182 178.523 177.300 0.069 0.000 1.145 181 P CA 0.624 63.768 63.100 0.074 0.000 0.795 181 P CB 0.364 32.057 31.700 -0.012 0.000 0.775 182 R N -0.426 120.115 120.500 0.069 0.000 2.193 182 R HA -0.027 4.306 4.340 -0.013 0.000 0.229 182 R C 2.389 178.703 176.300 0.024 0.000 1.110 182 R CA 1.247 57.395 56.100 0.079 0.000 0.988 182 R CB -0.968 29.362 30.300 0.051 0.000 0.871 182 R HN 0.249 nan 8.270 nan 0.000 0.458 183 G N 0.006 108.794 108.800 -0.020 0.000 2.744 183 G HA2 -0.084 3.868 3.960 -0.013 0.000 0.211 183 G HA3 -0.084 3.868 3.960 -0.013 0.000 0.211 183 G C 1.134 176.077 174.900 0.071 0.000 1.143 183 G CA 0.087 45.191 45.100 0.006 0.000 0.788 183 G HN 0.177 nan 8.290 nan 0.000 0.534 184 L N -0.003 121.266 121.223 0.077 0.000 2.693 184 L HA 0.386 4.718 4.340 -0.013 0.000 0.235 184 L C 0.455 177.360 176.870 0.057 0.000 1.127 184 L CA -0.147 54.745 54.840 0.087 0.000 0.914 184 L CB 0.044 42.132 42.059 0.049 0.000 1.193 184 L HN 0.058 nan 8.230 nan 0.000 0.502 185 L N 2.303 123.554 121.223 0.047 0.000 2.350 185 L HA 0.321 4.653 4.340 -0.013 0.000 0.275 185 L C -1.707 175.175 176.870 0.019 0.000 1.099 185 L CA -1.694 53.163 54.840 0.029 0.000 0.808 185 L CB 0.554 42.624 42.059 0.019 0.000 1.149 185 L HN -0.121 nan 8.230 nan 0.000 0.442 186 P HA 0.027 nan 4.420 nan 0.000 0.275 186 P C 0.155 177.446 177.300 -0.015 0.000 1.266 186 P CA -0.401 62.699 63.100 0.000 0.000 0.793 186 P CB 0.935 32.630 31.700 -0.007 0.000 1.074 187 E N -0.054 120.134 120.200 -0.020 0.000 2.072 187 E HA -0.064 4.278 4.350 -0.013 0.000 0.190 187 E C 0.483 177.057 176.600 -0.044 0.000 0.982 187 E CA 0.549 56.932 56.400 -0.028 0.000 0.803 187 E CB -0.048 29.636 29.700 -0.026 0.000 0.755 187 E HN 0.340 nan 8.360 nan 0.000 0.453 188 S N -0.513 115.150 115.700 -0.060 0.000 2.578 188 S HA 0.339 4.802 4.470 -0.013 0.000 0.283 188 S C 0.352 174.904 174.600 -0.079 0.000 1.195 188 S CA -0.682 57.468 58.200 -0.084 0.000 1.050 188 S CB 1.059 64.179 63.200 -0.133 0.000 1.012 188 S HN 0.330 nan 8.310 nan 0.000 0.511 189 L N 2.495 123.679 121.223 -0.065 0.000 2.910 189 L HA 0.321 4.653 4.340 -0.013 0.000 0.252 189 L C -0.248 176.643 176.870 0.036 0.000 1.195 189 L CA -0.237 54.589 54.840 -0.023 0.000 1.003 189 L CB 0.113 42.160 42.059 -0.021 0.000 1.328 189 L HN 0.496 nan 8.230 nan 0.000 0.540 190 D N 1.185 121.521 120.400 -0.107 0.000 2.414 190 D HA 0.240 4.873 4.640 -0.013 0.000 0.242 190 D C -0.442 175.762 176.300 -0.160 0.000 1.129 190 D CA 0.670 54.544 54.000 -0.209 0.000 0.885 190 D CB 0.879 41.342 40.800 -0.561 0.000 1.198 190 D HN 0.115 nan 8.370 nan 0.000 0.437 191 Y N -1.274 118.949 120.300 -0.129 0.000 2.689 191 Y HA 0.643 5.186 4.550 -0.012 0.000 0.333 191 Y C -1.561 174.326 175.900 -0.022 0.000 1.190 191 Y CA -1.404 56.625 58.100 -0.118 0.000 1.063 191 Y CB 1.129 39.576 38.460 -0.022 0.000 1.294 191 Y HN 0.226 nan 8.280 nan 0.000 0.466 192 W N 0.795 122.370 121.300 0.458 0.000 2.689 192 W HA 0.629 5.280 4.660 -0.014 0.000 0.340 192 W C -0.863 175.923 176.519 0.444 0.000 1.060 192 W CA -0.791 56.752 57.345 0.329 0.000 1.218 192 W CB 2.297 31.920 29.460 0.271 0.000 1.410 192 W HN 0.728 nan 8.180 nan 0.000 0.528 193 T N 2.418 117.334 114.554 0.604 0.000 2.916 193 T HA 0.690 5.033 4.350 -0.013 0.000 0.305 193 T C -1.746 173.225 174.700 0.451 0.000 1.119 193 T CA -0.199 62.181 62.100 0.467 0.000 1.008 193 T CB 1.516 70.615 68.868 0.386 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.349 121.786 120.300 0.228 0.000 2.662 194 Y HA 0.702 5.244 4.550 -0.013 0.000 0.334 194 Y C -3.381 172.651 175.900 0.220 0.000 1.185 194 Y CA -2.458 55.754 58.100 0.186 0.000 1.074 194 Y CB 0.398 38.951 38.460 0.156 0.000 1.330 194 Y HN 0.426 nan 8.280 nan 0.000 0.458 195 P HA 0.548 nan 4.420 nan 0.000 0.287 195 P C -0.322 177.069 177.300 0.153 0.000 1.294 195 P CA 0.360 63.499 63.100 0.065 0.000 0.776 195 P CB 1.660 33.435 31.700 0.125 0.000 0.889 196 G N 1.512 110.388 108.800 0.127 0.000 3.107 196 G HA2 0.690 4.643 3.960 -0.013 0.000 0.233 196 G HA3 0.690 4.643 3.960 -0.013 0.000 0.233 196 G C -0.945 174.123 174.900 0.280 0.000 1.168 196 G CA -0.387 44.908 45.100 0.326 0.000 0.801 196 G HN 0.603 nan 8.290 nan 0.000 0.605 197 S N -1.630 114.303 115.700 0.388 0.000 2.794 197 S HA 0.707 5.169 4.470 -0.013 0.000 0.299 197 S C -0.559 174.259 174.600 0.363 0.000 1.179 197 S CA -0.766 57.597 58.200 0.271 0.000 0.838 197 S CB 0.828 64.136 63.200 0.180 0.000 1.206 197 S HN 0.600 nan 8.310 nan 0.000 0.523 198 L N 1.342 122.676 121.223 0.184 0.000 2.467 198 L HA 0.277 4.609 4.340 -0.013 0.000 0.270 198 L C 1.733 178.720 176.870 0.195 0.000 1.205 198 L CA 0.179 55.123 54.840 0.175 0.000 0.828 198 L CB 0.657 42.740 42.059 0.040 0.000 1.101 198 L HN 1.098 nan 8.230 nan 0.000 0.479 199 T N -3.730 110.966 114.554 0.237 0.000 3.086 199 T HA 0.093 4.436 4.350 -0.013 0.000 0.250 199 T C 0.431 175.248 174.700 0.196 0.000 1.074 199 T CA 0.140 62.372 62.100 0.219 0.000 0.988 199 T CB -0.236 68.753 68.868 0.202 0.000 0.988 199 T HN 0.738 nan 8.240 nan 0.000 0.530 200 T N -1.054 113.470 114.554 -0.050 0.000 2.903 200 T HA 0.635 4.977 4.350 -0.013 0.000 0.299 200 T C -3.454 170.715 174.700 -0.886 0.000 1.093 200 T CA -2.303 59.450 62.100 -0.578 0.000 1.002 200 T CB 1.788 70.432 68.868 -0.373 0.000 1.127 200 T HN -0.224 nan 8.240 nan 0.000 0.488 201 P HA 0.132 nan 4.420 nan 0.000 0.264 201 P C -1.828 174.843 177.300 -1.048 0.000 1.179 201 P CA -0.899 61.177 63.100 -1.708 0.000 0.763 201 P CB 0.034 30.059 31.700 -2.792 0.000 0.806 202 P HA 0.115 nan 4.420 nan 0.000 0.253 202 P C 0.092 177.147 177.300 -0.409 0.000 1.508 202 P CA 0.017 62.674 63.100 -0.739 0.000 0.883 202 P CB -0.246 31.301 31.700 -0.255 0.000 1.519 203 L N -1.908 119.079 121.223 -0.392 0.000 3.948 203 L HA -0.217 4.116 4.340 -0.013 0.000 0.453 203 L C 0.331 177.170 176.870 -0.052 0.000 1.137 203 L CA 0.235 54.985 54.840 -0.150 0.000 0.881 203 L CB -1.971 40.014 42.059 -0.123 0.000 1.797 203 L HN 0.164 nan 8.230 nan 0.000 0.957 204 L N 0.715 121.899 121.223 -0.065 0.000 2.513 204 L HA 0.021 4.354 4.340 -0.013 0.000 0.272 204 L C 1.319 178.188 176.870 -0.000 0.000 1.187 204 L CA 0.298 55.116 54.840 -0.037 0.000 0.895 204 L CB 0.161 42.179 42.059 -0.068 0.000 1.147 204 L HN 0.186 nan 8.230 nan 0.000 0.483 205 E N 2.818 123.027 120.200 0.014 0.000 2.346 205 E HA 0.019 4.362 4.350 -0.013 0.000 0.317 205 E C 0.533 177.143 176.600 0.017 0.000 1.404 205 E CA -0.204 56.221 56.400 0.042 0.000 1.534 205 E CB 0.008 29.739 29.700 0.052 0.000 1.309 205 E HN 0.775 nan 8.360 nan 0.000 0.499 206 C N -1.675 117.622 119.300 -0.005 0.000 3.336 206 C HA 0.355 4.808 4.460 -0.013 0.000 0.291 206 C C 0.673 175.641 174.990 -0.037 0.000 1.363 206 C CA -0.626 58.371 59.018 -0.035 0.000 1.737 206 C CB -0.876 26.813 27.740 -0.084 0.000 2.274 206 C HN 0.087 nan 8.230 nan 0.000 0.663 207 V N 1.751 121.632 119.914 -0.055 0.000 2.532 207 V HA 0.479 4.591 4.120 -0.013 0.000 0.295 207 V C 0.137 176.112 176.094 -0.198 0.000 1.041 207 V CA 0.260 62.447 62.300 -0.188 0.000 0.926 207 V CB 1.668 33.241 31.823 -0.416 0.000 0.992 207 V HN 0.393 nan 8.190 nan 0.000 0.457 208 T N 3.702 118.081 114.554 -0.292 0.000 2.801 208 T HA 0.338 4.680 4.350 -0.013 0.000 0.306 208 T C -0.649 173.805 174.700 -0.409 0.000 1.020 208 T CA -0.073 61.869 62.100 -0.263 0.000 0.948 208 T CB 0.049 68.781 68.868 -0.226 0.000 0.962 208 T HN 0.566 nan 8.240 nan 0.000 0.465 209 W N 3.439 124.508 121.300 -0.387 0.000 2.316 209 W HA 0.623 5.273 4.660 -0.017 0.000 0.321 209 W C 0.049 176.443 176.519 -0.209 0.000 1.203 209 W CA -0.789 56.342 57.345 -0.358 0.000 1.214 209 W CB 0.682 29.762 29.460 -0.634 0.000 1.169 209 W HN 0.439 nan 8.180 nan 0.000 0.561 210 I N 4.111 124.743 120.570 0.104 0.000 2.560 210 I HA 0.153 4.315 4.170 -0.013 0.000 0.278 210 I C -0.975 175.224 176.117 0.137 0.000 1.089 210 I CA -0.744 60.577 61.300 0.037 0.000 1.086 210 I CB 0.923 38.758 38.000 -0.277 0.000 1.202 210 I HN -0.085 nan 8.210 nan 0.000 0.471 211 V N 6.418 126.490 119.914 0.263 0.000 2.350 211 V HA 0.334 4.447 4.120 -0.013 0.000 0.276 211 V C 0.179 176.427 176.094 0.257 0.000 1.028 211 V CA -0.657 61.768 62.300 0.209 0.000 0.860 211 V CB 1.412 33.371 31.823 0.226 0.000 0.990 211 V HN 0.369 nan 8.190 nan 0.000 0.453 212 L N 4.745 126.009 121.223 0.069 0.000 2.416 212 L HA 0.234 4.567 4.340 -0.013 0.000 0.272 212 L C 1.570 178.461 176.870 0.035 0.000 1.161 212 L CA 0.580 55.427 54.840 0.011 0.000 0.845 212 L CB 0.164 42.209 42.059 -0.023 0.000 1.119 212 L HN 0.677 nan 8.230 nan 0.000 0.464 213 K N 2.156 122.401 120.400 -0.258 0.000 2.025 213 K HA -0.092 4.220 4.320 -0.013 0.000 0.207 213 K C 0.510 177.092 176.600 -0.030 0.000 1.049 213 K CA 0.931 56.970 56.287 -0.413 0.000 0.933 213 K CB 0.160 32.100 32.500 -0.932 0.000 0.714 213 K HN 0.694 nan 8.250 nan 0.000 0.438 214 E N 2.451 122.599 120.200 -0.088 0.000 2.152 214 E HA 0.144 4.487 4.350 -0.013 0.000 0.285 214 E C -2.354 174.266 176.600 0.032 0.000 1.043 214 E CA -2.478 53.908 56.400 -0.025 0.000 0.839 214 E CB 0.987 30.642 29.700 -0.075 0.000 1.069 214 E HN 0.158 nan 8.360 nan 0.000 0.399 215 P HA 0.212 nan 4.420 nan 0.000 0.278 215 P C -0.348 176.986 177.300 0.056 0.000 1.266 215 P CA -0.445 62.680 63.100 0.042 0.000 0.807 215 P CB 0.978 32.643 31.700 -0.058 0.000 1.094 216 I N -1.858 118.757 120.570 0.075 0.000 2.607 216 I HA 0.594 4.757 4.170 -0.013 0.000 0.305 216 I C -0.035 176.137 176.117 0.092 0.000 0.995 216 I CA -0.926 60.422 61.300 0.080 0.000 1.148 216 I CB 1.966 40.020 38.000 0.090 0.000 1.323 216 I HN 0.262 nan 8.210 nan 0.000 0.461 217 S N 4.633 120.378 115.700 0.076 0.000 2.525 217 S HA 0.825 5.287 4.470 -0.013 0.000 0.290 217 S C -0.266 174.365 174.600 0.051 0.000 1.152 217 S CA -0.514 57.726 58.200 0.067 0.000 1.072 217 S CB 1.624 64.857 63.200 0.056 0.000 1.027 217 S HN 1.008 nan 8.310 nan 0.000 0.500 218 V N -0.336 119.595 119.914 0.029 0.000 3.040 218 V HA 0.908 5.021 4.120 -0.013 0.000 0.312 218 V C 0.045 176.122 176.094 -0.029 0.000 1.115 218 V CA -0.728 61.565 62.300 -0.012 0.000 0.998 218 V CB 1.276 33.062 31.823 -0.062 0.000 1.042 218 V HN 1.180 nan 8.190 nan 0.000 0.433 219 S N 0.974 116.646 115.700 -0.046 0.000 2.652 219 S HA 0.366 4.828 4.470 -0.013 0.000 0.270 219 S C 1.274 175.827 174.600 -0.078 0.000 1.243 219 S CA 0.397 58.571 58.200 -0.044 0.000 0.999 219 S CB 1.331 64.512 63.200 -0.031 0.000 0.973 219 S HN 1.274 nan 8.310 nan 0.000 0.544 220 S N 1.003 116.667 115.700 -0.060 0.000 2.374 220 S HA -0.154 4.309 4.470 -0.013 0.000 0.227 220 S C 1.896 176.443 174.600 -0.088 0.000 1.037 220 S CA 1.724 59.884 58.200 -0.066 0.000 1.024 220 S CB -0.744 62.433 63.200 -0.038 0.000 0.861 220 S HN 0.846 nan 8.310 nan 0.000 0.456 221 E N 0.814 120.970 120.200 -0.074 0.000 2.208 221 E HA -0.136 4.207 4.350 -0.013 0.000 0.193 221 E C 1.979 178.517 176.600 -0.104 0.000 0.988 221 E CA 0.676 57.033 56.400 -0.072 0.000 0.828 221 E CB -0.543 29.130 29.700 -0.046 0.000 0.763 221 E HN 0.664 nan 8.360 nan 0.000 0.478 222 Q N 0.872 120.591 119.800 -0.135 0.000 1.990 222 Q HA -0.052 4.280 4.340 -0.013 0.000 0.200 222 Q C 2.487 178.252 176.000 -0.392 0.000 0.980 222 Q CA 1.388 57.078 55.803 -0.189 0.000 0.832 222 Q CB -0.290 28.347 28.738 -0.168 0.000 0.897 222 Q HN 0.155 nan 8.270 nan 0.000 0.427 223 V N 1.415 121.036 119.914 -0.488 0.000 2.392 223 V HA -0.253 3.859 4.120 -0.013 0.000 0.249 223 V C 2.119 177.982 176.094 -0.386 0.000 1.059 223 V CA 1.456 63.347 62.300 -0.681 0.000 1.051 223 V CB -0.403 31.164 31.823 -0.426 0.000 0.658 223 V HN 0.367 nan 8.190 nan 0.000 0.455 224 L N -0.387 120.711 121.223 -0.208 0.000 2.081 224 L HA -0.247 4.085 4.340 -0.013 0.000 0.212 224 L C 2.648 179.466 176.870 -0.085 0.000 1.080 224 L CA 2.080 56.857 54.840 -0.105 0.000 0.754 224 L CB -0.538 41.480 42.059 -0.068 0.000 0.893 224 L HN 0.361 nan 8.230 nan 0.000 0.433 225 K N -0.955 119.391 120.400 -0.090 0.000 2.211 225 K HA -0.120 4.193 4.320 -0.013 0.000 0.203 225 K C 1.959 178.521 176.600 -0.063 0.000 1.050 225 K CA 0.924 57.174 56.287 -0.063 0.000 0.945 225 K CB -0.105 32.359 32.500 -0.060 0.000 0.732 225 K HN 0.147 nan 8.250 nan 0.000 0.451 226 F N 1.579 121.246 119.950 -0.472 0.000 2.186 226 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 226 F C 2.027 177.517 175.800 -0.517 0.000 1.090 226 F CA 0.920 58.432 58.000 -0.813 0.000 1.307 226 F CB -0.492 37.639 39.000 -1.447 0.000 1.019 226 F HN -0.080 nan 8.300 nan 0.000 0.489 227 R N 0.052 120.526 120.500 -0.043 0.000 2.316 227 R HA -0.058 4.274 4.340 -0.013 0.000 0.202 227 R C 1.513 177.869 176.300 0.093 0.000 1.029 227 R CA 0.493 56.689 56.100 0.160 0.000 1.018 227 R CB -0.193 30.187 30.300 0.132 0.000 0.888 227 R HN 0.221 nan 8.270 nan 0.000 0.471 228 K N 0.007 120.416 120.400 0.015 0.000 2.404 228 K HA 0.067 4.380 4.320 -0.013 0.000 0.194 228 K C -0.131 176.455 176.600 -0.024 0.000 1.023 228 K CA -0.087 56.194 56.287 -0.010 0.000 1.094 228 K CB 0.317 32.795 32.500 -0.036 0.000 0.841 228 K HN -0.083 nan 8.250 nan 0.000 0.523 229 L N 1.213 122.433 121.223 -0.005 0.000 2.453 229 L HA 0.108 4.441 4.340 -0.013 0.000 0.261 229 L C -0.113 176.732 176.870 -0.042 0.000 1.179 229 L CA 0.377 55.206 54.840 -0.018 0.000 0.813 229 L CB 0.649 42.752 42.059 0.074 0.000 1.110 229 L HN 0.096 nan 8.230 nan 0.000 0.466 230 N N 0.947 119.615 118.700 -0.053 0.000 2.314 230 N HA 0.269 5.001 4.740 -0.013 0.000 0.304 230 N C 0.049 175.549 175.510 -0.017 0.000 1.073 230 N CA -0.634 52.391 53.050 -0.041 0.000 0.822 230 N CB 1.496 39.989 38.487 0.010 0.000 1.280 230 N HN 0.340 nan 8.380 nan 0.000 0.489 231 F N 0.873 120.853 119.950 0.050 0.000 2.128 231 F HA -0.058 4.440 4.527 -0.049 0.000 0.295 231 F C 1.753 177.556 175.800 0.005 0.000 1.100 231 F CA 0.463 58.481 58.000 0.031 0.000 1.260 231 F CB -0.275 38.748 39.000 0.037 0.000 1.009 231 F HN 0.521 nan 8.300 nan 0.000 0.476 232 N N 0.978 119.805 118.700 0.212 0.000 2.340 232 N HA 0.075 4.808 4.740 -0.013 0.000 0.236 232 N C 0.380 175.926 175.510 0.059 0.000 1.296 232 N CA 0.511 53.626 53.050 0.107 0.000 0.896 232 N CB 0.589 39.127 38.487 0.084 0.000 1.127 232 N HN 0.140 nan 8.380 nan 0.000 0.442 233 G N -0.506 108.315 108.800 0.035 0.000 2.504 233 G HA2 0.119 4.072 3.960 -0.013 0.000 0.288 233 G HA3 0.119 4.072 3.960 -0.013 0.000 0.288 233 G C -0.463 174.444 174.900 0.012 0.000 1.182 233 G CA -0.602 44.507 45.100 0.015 0.000 0.894 233 G HN 0.767 nan 8.290 nan 0.000 0.521 234 E N -0.343 119.859 120.200 0.003 0.000 2.417 234 E HA 0.360 4.702 4.350 -0.013 0.000 0.261 234 E C 1.185 177.785 176.600 0.001 0.000 1.000 234 E CA 0.907 57.306 56.400 -0.001 0.000 0.919 234 E CB 0.031 29.727 29.700 -0.007 0.000 0.955 234 E HN 1.017 nan 8.360 nan 0.000 0.455 235 G N 3.680 112.482 108.800 0.003 0.000 2.144 235 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.218 235 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.218 235 G C -0.227 174.676 174.900 0.006 0.000 0.988 235 G CA 0.185 45.287 45.100 0.003 0.000 0.659 235 G HN 0.575 nan 8.290 nan 0.000 0.522 236 E N 0.258 120.465 120.200 0.011 0.000 2.320 236 E HA 0.535 4.877 4.350 -0.013 0.000 0.264 236 E C -2.622 173.991 176.600 0.022 0.000 0.923 236 E CA -2.337 54.072 56.400 0.016 0.000 0.796 236 E CB 1.455 31.166 29.700 0.018 0.000 1.262 236 E HN 0.063 nan 8.360 nan 0.000 0.428 237 P HA -0.081 nan 4.420 nan 0.000 0.264 237 P C -0.826 176.501 177.300 0.044 0.000 1.183 237 P CA 0.366 63.485 63.100 0.031 0.000 0.763 237 P CB 0.382 32.100 31.700 0.030 0.000 0.807 238 E N 1.924 122.151 120.200 0.045 0.000 2.223 238 E HA 0.072 4.415 4.350 -0.013 0.000 0.282 238 E C -0.466 176.183 176.600 0.080 0.000 1.046 238 E CA -0.314 56.119 56.400 0.056 0.000 0.857 238 E CB 0.374 30.099 29.700 0.041 0.000 1.055 238 E HN 0.351 nan 8.360 nan 0.000 0.409 239 E N 5.746 126.015 120.200 0.115 0.000 2.141 239 E HA 0.192 4.534 4.350 -0.013 0.000 0.259 239 E C -0.731 175.967 176.600 0.165 0.000 0.883 239 E CA -0.586 55.924 56.400 0.182 0.000 0.744 239 E CB 0.679 30.541 29.700 0.271 0.000 1.150 239 E HN 0.561 nan 8.360 nan 0.000 0.420 240 L N 4.100 125.390 121.223 0.112 0.000 2.485 240 L HA 0.118 4.450 4.340 -0.013 0.000 0.275 240 L C 0.829 177.595 176.870 -0.174 0.000 1.207 240 L CA 0.385 55.237 54.840 0.020 0.000 0.855 240 L CB 0.408 42.504 42.059 0.062 0.000 1.114 240 L HN 0.581 nan 8.230 nan 0.000 0.485 241 M N 5.846 125.213 119.600 -0.388 0.000 2.319 241 M HA 0.396 4.868 4.480 -0.013 0.000 0.343 241 M C -0.930 175.233 176.300 -0.228 0.000 1.364 241 M CA -0.397 54.323 55.300 -0.968 0.000 1.292 241 M CB -0.009 32.151 32.600 -0.734 0.000 1.432 241 M HN 0.462 nan 8.290 nan 0.000 0.448 242 V N 1.136 120.927 119.914 -0.205 0.000 3.147 242 V HA 0.544 4.656 4.120 -0.013 0.000 0.306 242 V C -0.600 175.484 176.094 -0.017 0.000 1.209 242 V CA -1.024 61.282 62.300 0.011 0.000 1.023 242 V CB 1.906 33.852 31.823 0.204 0.000 1.059 242 V HN 0.768 nan 8.190 nan 0.000 0.435 243 D N 2.416 122.840 120.400 0.040 0.000 2.737 243 D HA -0.154 4.479 4.640 -0.013 0.000 0.238 243 D C 0.130 176.157 176.300 -0.456 0.000 1.157 243 D CA 1.401 55.381 54.000 -0.034 0.000 0.694 243 D CB -0.942 39.857 40.800 -0.002 0.000 1.021 243 D HN 1.056 nan 8.370 nan 0.000 0.420 244 N N 0.258 118.635 118.700 -0.539 0.000 2.714 244 N HA 0.122 4.854 4.740 -0.013 0.000 0.298 244 N C -0.172 175.026 175.510 -0.520 0.000 1.298 244 N CA -0.670 51.667 53.050 -1.189 0.000 1.007 244 N CB -0.264 37.760 38.487 -0.771 0.000 1.318 244 N HN 0.446 nan 8.380 nan 0.000 0.516 245 W N -0.633 120.575 121.300 -0.153 0.000 2.864 245 W HA 0.576 5.229 4.660 -0.012 0.000 0.343 245 W C -0.629 176.058 176.519 0.280 0.000 1.109 245 W CA -1.012 56.420 57.345 0.145 0.000 1.192 245 W CB 0.888 30.408 29.460 0.100 0.000 1.426 245 W HN -0.132 nan 8.180 nan 0.000 0.529 246 R N 2.639 123.410 120.500 0.451 0.000 2.532 246 R HA 0.493 4.825 4.340 -0.013 0.000 0.295 246 R C -2.393 174.076 176.300 0.281 0.000 0.968 246 R CA -1.633 54.608 56.100 0.234 0.000 0.916 246 R CB 1.771 32.179 30.300 0.180 0.000 1.124 246 R HN 0.087 nan 8.270 nan 0.000 0.463 247 P HA 0.085 nan 4.420 nan 0.000 0.274 247 P C -1.045 176.283 177.300 0.046 0.000 1.231 247 P CA -0.296 62.913 63.100 0.181 0.000 0.790 247 P CB 0.855 32.614 31.700 0.099 0.000 0.951 248 A N 2.958 125.795 122.820 0.028 0.000 2.567 248 A HA 0.072 4.385 4.320 -0.013 0.000 0.240 248 A C 0.356 177.911 177.584 -0.049 0.000 1.053 248 A CA 0.355 52.367 52.037 -0.042 0.000 0.755 248 A CB -0.496 18.475 19.000 -0.048 0.000 0.978 248 A HN 0.425 nan 8.150 nan 0.000 0.507 249 Q N 1.448 121.208 119.800 -0.066 0.000 2.248 249 Q HA 0.506 4.838 4.340 -0.013 0.000 0.263 249 Q C -2.474 173.493 176.000 -0.055 0.000 1.007 249 Q CA -2.108 53.666 55.803 -0.050 0.000 0.877 249 Q CB 0.584 29.305 28.738 -0.028 0.000 1.315 249 Q HN 0.547 nan 8.270 nan 0.000 0.454 250 P HA -0.001 nan 4.420 nan 0.000 0.268 250 P C 0.581 177.857 177.300 -0.038 0.000 1.204 250 P CA -0.230 62.846 63.100 -0.041 0.000 0.768 250 P CB 0.600 32.282 31.700 -0.030 0.000 0.842 251 L N 3.607 124.798 121.223 -0.054 0.000 2.056 251 L HA -0.080 4.252 4.340 -0.013 0.000 0.207 251 L C 0.657 177.518 176.870 -0.014 0.000 1.078 251 L CA 1.464 56.270 54.840 -0.058 0.000 0.749 251 L CB -1.153 40.858 42.059 -0.081 0.000 0.901 251 L HN 0.463 nan 8.230 nan 0.000 0.433 252 K N 1.218 121.611 120.400 -0.012 0.000 3.653 252 K HA -0.315 3.998 4.320 -0.013 0.000 0.275 252 K C 0.726 177.333 176.600 0.012 0.000 0.962 252 K CA 0.648 56.936 56.287 0.002 0.000 0.773 252 K CB -1.973 30.534 32.500 0.011 0.000 1.463 252 K HN 0.865 nan 8.250 nan 0.000 0.450 253 N N -2.396 116.309 118.700 0.008 0.000 2.509 253 N HA -0.280 4.452 4.740 -0.013 0.000 0.201 253 N C -0.178 175.348 175.510 0.027 0.000 1.341 253 N CA 1.045 54.105 53.050 0.017 0.000 2.622 253 N CB -0.818 37.683 38.487 0.022 0.000 0.861 253 N HN 0.391 nan 8.380 nan 0.000 0.466 254 R N 1.987 122.511 120.500 0.040 0.000 2.802 254 R HA 0.061 4.393 4.340 -0.013 0.000 0.264 254 R C 0.096 176.425 176.300 0.047 0.000 0.996 254 R CA 0.845 56.985 56.100 0.066 0.000 1.123 254 R CB 0.205 30.571 30.300 0.109 0.000 0.996 254 R HN 0.425 nan 8.270 nan 0.000 0.444 255 Q N 1.668 121.510 119.800 0.070 0.000 2.353 255 Q HA 0.385 4.718 4.340 -0.013 0.000 0.268 255 Q C -1.144 174.911 176.000 0.092 0.000 1.045 255 Q CA -0.683 55.152 55.803 0.055 0.000 0.811 255 Q CB 1.561 30.328 28.738 0.048 0.000 1.305 255 Q HN 0.486 nan 8.270 nan 0.000 0.447 256 I N 3.372 123.980 120.570 0.062 0.000 2.321 256 I HA 0.328 4.491 4.170 -0.013 0.000 0.291 256 I C -0.343 175.849 176.117 0.125 0.000 0.998 256 I CA -0.461 60.907 61.300 0.114 0.000 1.227 256 I CB 1.316 39.320 38.000 0.007 0.000 1.368 256 I HN 0.372 nan 8.210 nan 0.000 0.466 257 K N 4.625 125.127 120.400 0.171 0.000 2.118 257 K HA 0.829 5.141 4.320 -0.013 0.000 0.254 257 K C -0.647 176.034 176.600 0.135 0.000 0.961 257 K CA -0.586 55.760 56.287 0.097 0.000 0.876 257 K CB 2.021 34.557 32.500 0.060 0.000 1.077 257 K HN 0.680 nan 8.250 nan 0.000 0.440 258 A N 0.420 123.214 122.820 -0.043 0.000 2.386 258 A HA 0.337 4.650 4.320 -0.013 0.000 0.311 258 A C 0.318 177.684 177.584 -0.363 0.000 1.068 258 A CA -0.699 51.197 52.037 -0.235 0.000 0.743 258 A CB 1.287 20.040 19.000 -0.412 0.000 1.258 258 A HN 0.739 nan 8.150 nan 0.000 0.429 259 S N 0.434 115.857 115.700 -0.461 0.000 2.593 259 S HA 0.348 4.811 4.470 -0.013 0.000 0.217 259 S C 0.218 174.871 174.600 0.087 0.000 0.966 259 S CA 0.251 58.222 58.200 -0.383 0.000 0.914 259 S CB -0.843 61.804 63.200 -0.922 0.000 0.776 259 S HN 1.049 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.959 119.950 0.014 0.000 2.286 260 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 260 F CA 0.000 58.030 58.000 0.050 0.000 1.383 260 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574