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 3glc_1_D DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 10 G C 0.000 174.905 174.900 0.009 0.000 0.946 10 G CA 0.000 45.113 45.100 0.021 0.000 0.502 11 K N 0.519 120.938 120.400 0.032 0.000 2.207 11 K HA 0.532 4.845 4.320 -0.012 0.000 0.255 11 K C -1.648 174.941 176.600 -0.017 0.000 0.941 11 K CA -0.885 55.383 56.287 -0.030 0.000 0.825 11 K CB 2.330 34.823 32.500 -0.012 0.000 1.119 11 K HN 0.064 nan 8.250 nan 0.000 0.430 12 D N 2.079 122.388 120.400 -0.152 0.000 2.454 12 D HA 0.222 4.854 4.640 -0.012 0.000 0.247 12 D C -0.446 175.758 176.300 -0.160 0.000 1.129 12 D CA -0.461 53.498 54.000 -0.067 0.000 0.877 12 D CB 0.380 41.158 40.800 -0.036 0.000 1.082 12 D HN 0.344 nan 8.370 nan 0.000 0.537 13 F N 2.263 122.214 119.950 0.002 0.000 2.789 13 F HA 0.202 4.722 4.527 -0.011 0.000 0.300 13 F C 1.155 176.957 175.800 0.004 0.000 1.132 13 F CA -0.238 57.764 58.000 0.002 0.000 1.404 13 F CB 0.129 39.130 39.000 0.002 0.000 1.114 13 F HN 0.229 nan 8.300 nan 0.000 0.584 14 R N 0.156 120.745 120.500 0.148 0.000 3.264 14 R HA -0.192 4.141 4.340 -0.012 0.000 0.251 14 R C 1.109 177.465 176.300 0.093 0.000 0.971 14 R CA 0.777 56.930 56.100 0.088 0.000 0.658 14 R CB -2.834 27.496 30.300 0.050 0.000 1.095 14 R HN 0.451 nan 8.270 nan 0.000 0.443 15 T N -2.373 112.243 114.554 0.102 0.000 3.051 15 T HA -0.131 4.212 4.350 -0.012 0.000 0.269 15 T C 1.285 176.011 174.700 0.043 0.000 1.127 15 T CA 1.287 63.429 62.100 0.069 0.000 1.107 15 T CB -0.078 68.817 68.868 0.045 0.000 0.898 15 T HN 0.485 nan 8.240 nan 0.000 0.517 16 D N 0.222 120.647 120.400 0.041 0.000 2.355 16 D HA -0.012 4.621 4.640 -0.012 0.000 0.218 16 D C 0.909 177.225 176.300 0.027 0.000 1.004 16 D CA 0.193 54.211 54.000 0.029 0.000 0.880 16 D CB -0.207 40.608 40.800 0.026 0.000 0.911 16 D HN 0.559 nan 8.370 nan 0.000 0.528 17 Q N 1.054 120.874 119.800 0.033 0.000 2.394 17 Q HA 0.365 4.698 4.340 -0.012 0.000 0.261 17 Q C -2.709 173.310 176.000 0.033 0.000 1.023 17 Q CA -1.852 53.968 55.803 0.030 0.000 0.720 17 Q CB 1.876 30.631 28.738 0.028 0.000 1.241 17 Q HN -0.075 nan 8.270 nan 0.000 0.483 18 P HA 0.021 nan 4.420 nan 0.000 0.275 18 P C -0.970 176.348 177.300 0.030 0.000 1.227 18 P CA -0.358 62.760 63.100 0.029 0.000 0.781 18 P CB 0.698 32.412 31.700 0.023 0.000 0.906 19 Q N 2.112 121.932 119.800 0.034 0.000 2.315 19 Q HA 0.031 4.364 4.340 -0.012 0.000 0.289 19 Q C -0.494 175.524 176.000 0.031 0.000 1.044 19 Q CA 0.531 56.355 55.803 0.034 0.000 0.920 19 Q CB 0.362 29.122 28.738 0.036 0.000 1.214 19 Q HN 0.299 nan 8.270 nan 0.000 0.392 20 K N 3.455 123.874 120.400 0.032 0.000 2.482 20 K HA 0.308 4.621 4.320 -0.012 0.000 0.251 20 K C -1.228 175.394 176.600 0.038 0.000 0.936 20 K CA -0.844 55.462 56.287 0.032 0.000 0.791 20 K CB 1.090 33.607 32.500 0.028 0.000 1.213 20 K HN 0.654 nan 8.250 nan 0.000 0.428 21 N N 3.010 121.733 118.700 0.039 0.000 2.518 21 N HA 0.161 4.894 4.740 -0.012 0.000 0.266 21 N C -0.363 175.178 175.510 0.052 0.000 1.196 21 N CA 0.108 53.188 53.050 0.049 0.000 0.947 21 N CB 0.568 39.084 38.487 0.048 0.000 1.098 21 N HN 0.466 nan 8.380 nan 0.000 0.450 22 I N 3.335 123.944 120.570 0.065 0.000 2.312 22 I HA 0.191 4.354 4.170 -0.012 0.000 0.291 22 I C -1.615 174.552 176.117 0.084 0.000 1.031 22 I CA -1.668 59.673 61.300 0.068 0.000 1.293 22 I CB 0.577 38.621 38.000 0.073 0.000 1.403 22 I HN 0.282 nan 8.210 nan 0.000 0.484 23 P HA 0.066 nan 4.420 nan 0.000 0.269 23 P C -0.871 176.502 177.300 0.122 0.000 1.209 23 P CA -0.164 62.984 63.100 0.080 0.000 0.776 23 P CB 0.393 32.115 31.700 0.038 0.000 0.876 24 F N 1.816 121.750 119.950 -0.027 0.000 2.404 24 F HA 0.282 4.802 4.527 -0.011 0.000 0.354 24 F C 1.375 177.147 175.800 -0.048 0.000 1.122 24 F CA -0.112 57.861 58.000 -0.045 0.000 1.080 24 F CB 1.157 40.120 39.000 -0.060 0.000 1.131 24 F HN 0.382 nan 8.300 nan 0.000 0.471 25 T N 3.062 117.345 114.554 -0.451 0.000 3.014 25 T HA 0.124 4.467 4.350 -0.012 0.000 0.250 25 T C 0.633 175.131 174.700 -0.336 0.000 1.060 25 T CA -0.163 61.764 62.100 -0.288 0.000 1.040 25 T CB -0.238 68.503 68.868 -0.212 0.000 0.971 25 T HN 0.375 nan 8.240 nan 0.000 0.497 26 L N 3.214 124.084 121.223 -0.588 0.000 2.640 26 L HA 0.161 4.493 4.340 -0.012 0.000 0.280 26 L C 0.563 177.290 176.870 -0.239 0.000 1.229 26 L CA 0.001 54.583 54.840 -0.430 0.000 0.919 26 L CB -0.187 41.586 42.059 -0.476 0.000 1.168 26 L HN 0.253 nan 8.230 nan 0.000 0.496 27 K N 5.076 125.334 120.400 -0.237 0.000 2.466 27 K HA 0.121 4.434 4.320 -0.012 0.000 0.278 27 K C 1.111 177.641 176.600 -0.118 0.000 1.048 27 K CA 0.885 57.074 56.287 -0.165 0.000 1.088 27 K CB -0.214 32.179 32.500 -0.179 0.000 0.884 27 K HN 1.013 nan 8.250 nan 0.000 0.478 28 G N 3.197 111.956 108.800 -0.068 0.000 2.180 28 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.263 28 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.263 28 G C 0.377 175.274 174.900 -0.004 0.000 0.989 28 G CA 0.347 45.424 45.100 -0.038 0.000 0.692 28 G HN 0.690 nan 8.290 nan 0.000 0.526 29 C N 0.502 119.828 119.300 0.043 0.000 2.863 29 C HA 0.579 5.032 4.460 -0.012 0.000 0.284 29 C C 2.294 177.393 174.990 0.182 0.000 1.426 29 C CA 0.042 59.128 59.018 0.113 0.000 1.782 29 C CB -0.322 27.541 27.740 0.206 0.000 2.554 29 C HN 0.727 nan 8.230 nan 0.000 0.566 30 G N 0.422 109.300 108.800 0.131 0.000 2.813 30 G HA2 0.303 4.256 3.960 -0.012 0.000 0.209 30 G HA3 0.303 4.256 3.960 -0.012 0.000 0.209 30 G C 0.867 175.797 174.900 0.050 0.000 1.150 30 G CA 0.928 46.111 45.100 0.139 0.000 0.785 30 G HN 0.624 nan 8.290 nan 0.000 0.535 31 A N 0.307 123.136 122.820 0.014 0.000 2.956 31 A HA 0.699 5.012 4.320 -0.012 0.000 0.294 31 A C -0.086 177.480 177.584 -0.030 0.000 0.993 31 A CA -0.415 51.617 52.037 -0.008 0.000 1.032 31 A CB 0.075 19.075 19.000 -0.001 0.000 1.129 31 A HN 0.186 nan 8.150 nan 0.000 0.505 32 L N -0.554 120.627 121.223 -0.069 0.000 2.313 32 L HA 0.471 4.804 4.340 -0.012 0.000 0.268 32 L C -0.002 176.812 176.870 -0.093 0.000 1.010 32 L CA -1.084 53.707 54.840 -0.082 0.000 0.814 32 L CB 1.502 43.497 42.059 -0.107 0.000 1.304 32 L HN 0.383 nan 8.230 nan 0.000 0.441 33 D N -0.413 119.956 120.400 -0.052 0.000 2.382 33 D HA -0.062 4.571 4.640 -0.012 0.000 0.240 33 D C 0.665 176.957 176.300 -0.014 0.000 1.146 33 D CA 0.157 54.153 54.000 -0.007 0.000 0.897 33 D CB 0.850 41.667 40.800 0.027 0.000 1.197 33 D HN 0.394 nan 8.370 nan 0.000 0.432 34 W N 2.707 123.936 121.300 -0.118 0.000 2.280 34 W HA -0.279 4.375 4.660 -0.011 0.000 0.332 34 W C 2.168 178.616 176.519 -0.118 0.000 1.300 34 W CA 2.493 59.761 57.345 -0.128 0.000 1.274 34 W CB -0.675 28.736 29.460 -0.081 0.000 1.141 34 W HN 0.600 nan 8.180 nan 0.000 0.474 35 G N -0.373 108.614 108.800 0.312 0.000 2.446 35 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.217 35 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.217 35 G C 1.447 176.342 174.900 -0.008 0.000 1.168 35 G CA 1.193 46.431 45.100 0.229 0.000 0.771 35 G HN 0.389 nan 8.290 nan 0.000 0.551 36 M N -0.018 119.558 119.600 -0.040 0.000 2.117 36 M HA -0.099 4.374 4.480 -0.012 0.000 0.262 36 M C 2.786 178.987 176.300 -0.165 0.000 1.065 36 M CA 1.566 56.820 55.300 -0.077 0.000 1.114 36 M CB -0.121 32.444 32.600 -0.058 0.000 1.361 36 M HN 0.274 nan 8.290 nan 0.000 0.408 37 Q N -1.160 118.437 119.800 -0.338 0.000 2.170 37 Q HA -0.182 4.151 4.340 -0.012 0.000 0.203 37 Q C 2.154 177.880 176.000 -0.457 0.000 0.976 37 Q CA 1.811 57.264 55.803 -0.583 0.000 0.858 37 Q CB -0.225 27.828 28.738 -1.141 0.000 0.907 37 Q HN 0.585 nan 8.270 nan 0.000 0.433 38 S N 0.538 115.906 115.700 -0.554 0.000 2.368 38 S HA -0.127 4.336 4.470 -0.012 0.000 0.224 38 S C 1.864 176.360 174.600 -0.174 0.000 1.029 38 S CA 0.823 58.721 58.200 -0.503 0.000 0.988 38 S CB 0.044 62.795 63.200 -0.749 0.000 0.838 38 S HN 0.265 nan 8.310 nan 0.000 0.462 39 R N 0.240 120.678 120.500 -0.104 0.000 2.081 39 R HA 0.040 4.373 4.340 -0.012 0.000 0.235 39 R C 2.369 178.675 176.300 0.011 0.000 1.131 39 R CA 1.627 57.709 56.100 -0.030 0.000 0.960 39 R CB -0.560 29.731 30.300 -0.015 0.000 0.856 39 R HN 0.424 nan 8.270 nan 0.000 0.436 40 L N 0.104 121.358 121.223 0.051 0.000 2.131 40 L HA -0.141 4.192 4.340 -0.012 0.000 0.210 40 L C 2.096 179.113 176.870 0.245 0.000 1.092 40 L CA 1.032 55.990 54.840 0.197 0.000 0.759 40 L CB -0.187 42.026 42.059 0.258 0.000 0.903 40 L HN 0.113 nan 8.230 nan 0.000 0.435 41 S N -0.803 114.997 115.700 0.166 0.000 2.522 41 S HA -0.015 4.448 4.470 -0.012 0.000 0.227 41 S C 1.912 176.549 174.600 0.063 0.000 0.986 41 S CA 0.535 58.822 58.200 0.145 0.000 0.929 41 S CB -0.092 63.180 63.200 0.120 0.000 0.769 41 S HN 0.365 nan 8.310 nan 0.000 0.529 42 R N 0.309 120.823 120.500 0.023 0.000 2.200 42 R HA 0.216 4.549 4.340 -0.012 0.000 0.208 42 R C 1.674 177.946 176.300 -0.047 0.000 1.033 42 R CA 0.708 56.803 56.100 -0.009 0.000 1.000 42 R CB -0.146 30.144 30.300 -0.017 0.000 0.906 42 R HN 0.414 nan 8.270 nan 0.000 0.462 43 I N -0.572 119.947 120.570 -0.085 0.000 2.385 43 I HA -0.047 4.116 4.170 -0.012 0.000 0.244 43 I C 0.075 175.955 176.117 -0.395 0.000 1.089 43 I CA 0.627 61.750 61.300 -0.294 0.000 1.410 43 I CB 0.211 37.937 38.000 -0.456 0.000 1.117 43 I HN -0.112 nan 8.210 nan 0.000 0.429 44 F N 2.130 122.092 119.950 0.020 0.000 2.361 44 F HA 0.258 4.778 4.527 -0.013 0.000 0.364 44 F C 0.628 176.434 175.800 0.010 0.000 1.120 44 F CA -0.934 57.077 58.000 0.017 0.000 1.102 44 F CB 0.043 39.035 39.000 -0.013 0.000 1.183 44 F HN -0.013 nan 8.300 nan 0.000 0.476 45 N N 5.559 124.361 118.700 0.168 0.000 2.365 45 N HA -0.054 4.679 4.740 -0.012 0.000 0.265 45 N C -1.800 173.748 175.510 0.063 0.000 1.288 45 N CA -0.684 52.415 53.050 0.082 0.000 0.869 45 N CB 1.210 39.715 38.487 0.029 0.000 1.071 45 N HN 0.232 nan 8.380 nan 0.000 0.480 46 P HA -0.111 nan 4.420 nan 0.000 0.218 46 P C 1.048 178.326 177.300 -0.037 0.000 1.149 46 P CA 1.254 64.335 63.100 -0.032 0.000 0.817 46 P CB 0.305 31.994 31.700 -0.018 0.000 0.785 47 K N -0.437 119.956 120.400 -0.011 0.000 2.026 47 K HA -0.083 4.230 4.320 -0.012 0.000 0.208 47 K C 2.015 178.619 176.600 0.006 0.000 1.048 47 K CA 2.294 58.579 56.287 -0.004 0.000 0.929 47 K CB -1.721 30.783 32.500 0.005 0.000 0.713 47 K HN 0.331 nan 8.250 nan 0.000 0.439 48 T N -3.405 111.171 114.554 0.037 0.000 3.037 48 T HA 0.218 4.561 4.350 -0.012 0.000 0.252 48 T C 1.409 176.131 174.700 0.037 0.000 1.073 48 T CA 0.755 62.894 62.100 0.064 0.000 1.091 48 T CB 0.278 69.252 68.868 0.177 0.000 0.935 48 T HN 0.357 nan 8.240 nan 0.000 0.488 49 G N 1.377 110.198 108.800 0.036 0.000 2.153 49 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.252 49 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.252 49 G C -0.115 174.842 174.900 0.094 0.000 0.994 49 G CA 0.543 45.643 45.100 0.000 0.000 0.698 49 G HN 0.732 nan 8.290 nan 0.000 0.521 50 K N -0.967 119.549 120.400 0.193 0.000 2.400 50 K HA 0.789 5.102 4.320 -0.012 0.000 0.246 50 K C -0.616 176.125 176.600 0.235 0.000 0.995 50 K CA -0.533 55.865 56.287 0.184 0.000 0.840 50 K CB 2.235 34.698 32.500 -0.062 0.000 1.293 50 K HN 0.079 nan 8.250 nan 0.000 0.445 51 T N 0.329 114.931 114.554 0.080 0.000 2.912 51 T HA 0.424 4.767 4.350 -0.012 0.000 0.299 51 T C -1.634 173.015 174.700 -0.085 0.000 1.052 51 T CA -0.614 61.466 62.100 -0.032 0.000 0.996 51 T CB 1.218 69.898 68.868 -0.312 0.000 1.070 51 T HN 0.189 nan 8.240 nan 0.000 0.465 52 V N 5.897 125.806 119.914 -0.008 0.000 2.328 52 V HA 0.538 4.651 4.120 -0.012 0.000 0.278 52 V C 0.022 176.134 176.094 0.030 0.000 1.021 52 V CA -0.663 61.641 62.300 0.006 0.000 0.838 52 V CB 1.144 33.002 31.823 0.058 0.000 0.999 52 V HN 0.891 nan 8.190 nan 0.000 0.447 53 M N 5.967 125.580 119.600 0.021 0.000 2.311 53 M HA 0.618 5.091 4.480 -0.012 0.000 0.325 53 M C -1.505 174.865 176.300 0.116 0.000 1.061 53 M CA -0.938 54.387 55.300 0.041 0.000 0.957 53 M CB 1.719 34.311 32.600 -0.013 0.000 1.646 53 M HN 0.589 nan 8.290 nan 0.000 0.434 54 L N 5.526 126.865 121.223 0.194 0.000 2.264 54 L HA 0.725 5.058 4.340 -0.012 0.000 0.287 54 L C -0.876 176.267 176.870 0.455 0.000 1.039 54 L CA 0.084 55.116 54.840 0.321 0.000 0.829 54 L CB 0.858 43.132 42.059 0.360 0.000 1.211 54 L HN 0.764 nan 8.230 nan 0.000 0.427 55 A N 5.160 128.243 122.820 0.437 0.000 2.301 55 A HA 0.687 5.000 4.320 -0.012 0.000 0.312 55 A C -0.491 177.529 177.584 0.726 0.000 1.182 55 A CA -0.404 51.864 52.037 0.385 0.000 0.826 55 A CB 0.073 19.208 19.000 0.224 0.000 1.134 55 A HN 0.874 nan 8.150 nan 0.000 0.501 56 F N 0.711 120.861 119.950 0.334 0.000 2.548 56 F HA 0.262 4.782 4.527 -0.012 0.000 0.379 56 F C 0.184 176.164 175.800 0.299 0.000 1.380 56 F CA -0.755 57.460 58.000 0.359 0.000 1.095 56 F CB 0.297 39.371 39.000 0.123 0.000 1.270 56 F HN 0.402 nan 8.300 nan 0.000 0.509 57 D N -0.800 119.669 120.400 0.116 0.000 2.339 57 D HA -0.073 4.560 4.640 -0.012 0.000 0.217 57 D C 1.242 177.711 176.300 0.280 0.000 1.050 57 D CA 0.195 54.253 54.000 0.096 0.000 0.856 57 D CB -0.792 40.020 40.800 0.020 0.000 0.922 57 D HN 0.568 nan 8.370 nan 0.000 0.518 58 H N 0.960 120.139 119.070 0.181 0.000 2.460 58 H HA -0.075 4.474 4.556 -0.012 0.000 0.297 58 H C 2.160 177.400 175.328 -0.146 0.000 1.103 58 H CA 1.242 57.325 56.048 0.059 0.000 1.292 58 H CB -0.215 29.584 29.762 0.062 0.000 1.376 58 H HN 0.357 nan 8.280 nan 0.000 0.531 59 G N 1.389 110.253 108.800 0.107 0.000 2.479 59 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.220 59 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.220 59 G C 1.535 176.450 174.900 0.025 0.000 1.115 59 G CA 0.873 45.984 45.100 0.018 0.000 0.757 59 G HN 0.659 nan 8.290 nan 0.000 0.560 60 Y N 0.749 121.101 120.300 0.088 0.000 2.333 60 Y HA 0.063 4.606 4.550 -0.012 0.000 0.290 60 Y C 1.770 177.816 175.900 0.244 0.000 1.144 60 Y CA 1.048 59.241 58.100 0.154 0.000 1.228 60 Y CB -0.511 38.050 38.460 0.169 0.000 0.985 60 Y HN 0.302 nan 8.280 nan 0.000 0.542 61 F N -1.599 118.110 119.950 -0.402 0.000 2.856 61 F HA 0.460 4.980 4.527 -0.012 0.000 0.338 61 F C 1.073 176.789 175.800 -0.140 0.000 1.100 61 F CA -0.484 57.361 58.000 -0.258 0.000 1.150 61 F CB -0.052 38.712 39.000 -0.393 0.000 1.101 61 F HN -0.029 nan 8.300 nan 0.000 0.548 62 Q N 1.286 120.713 119.800 -0.621 0.000 2.245 62 Q HA 0.411 4.744 4.340 -0.012 0.000 0.236 62 Q C 1.178 177.053 176.000 -0.209 0.000 0.842 62 Q CA 0.197 55.710 55.803 -0.484 0.000 0.945 62 Q CB 1.461 29.822 28.738 -0.628 0.000 1.122 62 Q HN 0.575 nan 8.270 nan 0.000 0.506 63 G N 2.390 111.109 108.800 -0.134 0.000 2.598 63 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.244 63 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.244 63 G C -2.594 172.271 174.900 -0.059 0.000 1.302 63 G CA -0.775 44.289 45.100 -0.060 0.000 0.903 63 G HN 0.110 nan 8.290 nan 0.000 0.575 64 P HA 0.383 nan 4.420 nan 0.000 0.271 64 P C 0.101 177.372 177.300 -0.048 0.000 1.380 64 P CA 0.415 63.493 63.100 -0.038 0.000 0.992 64 P CB 0.854 32.539 31.700 -0.026 0.000 1.230 65 T N 2.395 116.912 114.554 -0.062 0.000 2.899 65 T HA 0.230 4.573 4.350 -0.012 0.000 0.284 65 T C 0.093 174.768 174.700 -0.041 0.000 1.004 65 T CA -0.239 61.829 62.100 -0.054 0.000 1.043 65 T CB 0.134 68.965 68.868 -0.061 0.000 1.013 65 T HN 0.159 nan 8.240 nan 0.000 0.518 66 T N 3.234 117.788 114.554 0.000 0.000 2.831 66 T HA 0.403 4.746 4.350 -0.012 0.000 0.291 66 T C 1.420 176.167 174.700 0.078 0.000 0.981 66 T CA 0.876 62.992 62.100 0.027 0.000 1.174 66 T CB -0.043 68.849 68.868 0.040 0.000 0.929 66 T HN 1.057 nan 8.240 nan 0.000 0.532 67 G N 2.847 111.664 108.800 0.028 0.000 2.279 67 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.223 67 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.223 67 G C 0.594 175.354 174.900 -0.232 0.000 1.015 67 G CA -0.074 45.043 45.100 0.029 0.000 0.621 67 G HN 0.650 nan 8.290 nan 0.000 0.506 68 L N 0.836 121.892 121.223 -0.278 0.000 2.818 68 L HA 0.350 4.683 4.340 -0.012 0.000 0.243 68 L C 1.943 178.732 176.870 -0.134 0.000 1.185 68 L CA 0.169 54.832 54.840 -0.296 0.000 0.988 68 L CB 0.413 42.269 42.059 -0.338 0.000 1.292 68 L HN 0.156 nan 8.230 nan 0.000 0.519 69 E N 0.717 120.859 120.200 -0.096 0.000 2.085 69 E HA -0.091 4.252 4.350 -0.012 0.000 0.194 69 E C 0.503 177.074 176.600 -0.049 0.000 0.994 69 E CA 1.072 57.438 56.400 -0.056 0.000 0.801 69 E CB 0.108 29.783 29.700 -0.042 0.000 0.743 69 E HN 0.125 nan 8.360 nan 0.000 0.453 70 R N 0.750 121.210 120.500 -0.067 0.000 2.443 70 R HA 0.218 4.551 4.340 -0.012 0.000 0.287 70 R C 0.425 176.673 176.300 -0.086 0.000 1.425 70 R CA -0.189 55.876 56.100 -0.058 0.000 1.300 70 R CB 0.523 30.792 30.300 -0.051 0.000 1.129 70 R HN 0.108 nan 8.270 nan 0.000 0.577 71 I N 1.388 121.919 120.570 -0.066 0.000 2.226 71 I HA -0.284 3.879 4.170 -0.012 0.000 0.245 71 I C 1.927 177.981 176.117 -0.105 0.000 1.100 71 I CA 1.566 62.810 61.300 -0.094 0.000 1.374 71 I CB -0.506 37.517 38.000 0.038 0.000 1.057 71 I HN 0.459 nan 8.210 nan 0.000 0.413 72 D N 0.993 121.370 120.400 -0.038 0.000 2.221 72 D HA -0.200 4.433 4.640 -0.012 0.000 0.204 72 D C 1.976 178.227 176.300 -0.081 0.000 0.982 72 D CA 1.405 55.387 54.000 -0.030 0.000 0.857 72 D CB -0.279 40.524 40.800 0.004 0.000 0.934 72 D HN 0.411 nan 8.370 nan 0.000 0.475 73 I N -0.553 119.961 120.570 -0.094 0.000 3.194 73 I HA -0.005 4.158 4.170 -0.012 0.000 0.271 73 I C 2.046 178.083 176.117 -0.133 0.000 1.150 73 I CA 0.129 61.372 61.300 -0.096 0.000 1.440 73 I CB -0.044 37.917 38.000 -0.066 0.000 1.276 73 I HN -0.124 nan 8.210 nan 0.000 0.457 74 N N 0.702 119.315 118.700 -0.145 0.000 2.251 74 N HA 0.005 4.738 4.740 -0.012 0.000 0.181 74 N C 1.609 176.990 175.510 -0.215 0.000 1.019 74 N CA 1.210 54.171 53.050 -0.148 0.000 0.862 74 N CB 0.322 38.731 38.487 -0.129 0.000 0.992 74 N HN 0.085 nan 8.380 nan 0.000 0.429 75 I N -0.065 120.308 120.570 -0.328 0.000 3.081 75 I HA 0.210 4.373 4.170 -0.012 0.000 0.274 75 I C 2.053 177.633 176.117 -0.895 0.000 1.178 75 I CA 0.370 61.369 61.300 -0.502 0.000 1.460 75 I CB -1.465 36.183 38.000 -0.587 0.000 1.137 75 I HN 0.027 nan 8.210 nan 0.000 0.443 76 A N 2.393 124.691 122.820 -0.871 0.000 1.917 76 A HA -0.133 4.180 4.320 -0.012 0.000 0.219 76 A C -0.095 177.002 177.584 -0.811 0.000 1.182 76 A CA 1.867 53.193 52.037 -1.186 0.000 0.633 76 A CB -2.033 16.711 19.000 -0.427 0.000 0.819 76 A HN 0.289 nan 8.150 nan 0.000 0.448 77 P HA -0.039 nan 4.420 nan 0.000 0.230 77 P C 0.968 178.197 177.300 -0.118 0.000 1.158 77 P CA 0.652 63.630 63.100 -0.204 0.000 0.769 77 P CB -0.066 31.567 31.700 -0.111 0.000 0.807 78 L N -3.449 117.637 121.223 -0.228 0.000 2.446 78 L HA 0.042 4.375 4.340 -0.012 0.000 0.219 78 L C 1.844 178.762 176.870 0.080 0.000 1.116 78 L CA 0.328 55.167 54.840 -0.002 0.000 0.844 78 L CB -0.753 41.287 42.059 -0.031 0.000 0.970 78 L HN -0.105 nan 8.230 nan 0.000 0.457 79 F N 1.702 121.647 119.950 -0.009 0.000 2.091 79 F HA -0.269 4.250 4.527 -0.012 0.000 0.299 79 F C 2.642 178.426 175.800 -0.028 0.000 1.103 79 F CA 1.565 59.560 58.000 -0.010 0.000 1.228 79 F CB -1.033 37.957 39.000 -0.017 0.000 0.984 79 F HN 0.313 nan 8.300 nan 0.000 0.477 80 E N -0.668 119.575 120.200 0.071 0.000 2.267 80 E HA -0.233 4.110 4.350 -0.012 0.000 0.197 80 E C 1.291 177.772 176.600 -0.199 0.000 0.998 80 E CA 1.700 58.028 56.400 -0.120 0.000 0.830 80 E CB -0.674 28.873 29.700 -0.255 0.000 0.751 80 E HN 0.508 nan 8.360 nan 0.000 0.491 81 H N 0.270 119.400 119.070 0.100 0.000 2.539 81 H HA 0.413 4.961 4.556 -0.012 0.000 0.269 81 H C 0.437 175.827 175.328 0.102 0.000 0.980 81 H CA 0.507 56.608 56.048 0.089 0.000 1.152 81 H CB 0.430 30.238 29.762 0.076 0.000 1.407 81 H HN 0.243 nan 8.280 nan 0.000 0.564 82 A N 0.528 123.463 122.820 0.192 0.000 2.294 82 A HA 0.255 4.568 4.320 -0.012 0.000 0.330 82 A C 0.538 178.192 177.584 0.116 0.000 1.133 82 A CA -0.601 51.537 52.037 0.169 0.000 0.836 82 A CB 1.199 20.319 19.000 0.200 0.000 1.190 82 A HN -0.006 nan 8.150 nan 0.000 0.492 83 D N -0.576 119.882 120.400 0.098 0.000 2.137 83 D HA 0.084 4.717 4.640 -0.012 0.000 0.202 83 D C 0.422 176.733 176.300 0.019 0.000 0.970 83 D CA 1.896 55.929 54.000 0.055 0.000 0.837 83 D CB 0.366 41.205 40.800 0.064 0.000 0.981 83 D HN 0.394 nan 8.370 nan 0.000 0.475 84 V N 0.550 120.477 119.914 0.022 0.000 2.851 84 V HA 0.348 4.461 4.120 -0.012 0.000 0.307 84 V C -1.620 174.505 176.094 0.052 0.000 1.129 84 V CA -0.893 61.404 62.300 -0.005 0.000 0.932 84 V CB 1.924 33.699 31.823 -0.080 0.000 1.024 84 V HN -0.095 nan 8.190 nan 0.000 0.426 85 L N 6.271 127.522 121.223 0.047 0.000 2.312 85 L HA 0.618 4.951 4.340 -0.012 0.000 0.281 85 L C -0.099 176.757 176.870 -0.024 0.000 1.070 85 L CA -0.366 54.545 54.840 0.118 0.000 0.805 85 L CB 1.582 43.691 42.059 0.083 0.000 1.174 85 L HN 0.796 nan 8.230 nan 0.000 0.434 86 M N 5.068 124.621 119.600 -0.077 0.000 2.253 86 M HA 0.615 5.088 4.480 -0.012 0.000 0.314 86 M C -0.780 175.189 176.300 -0.553 0.000 1.019 86 M CA -0.161 55.006 55.300 -0.223 0.000 0.932 86 M CB 1.287 33.819 32.600 -0.114 0.000 1.606 86 M HN 0.925 nan 8.290 nan 0.000 0.430 87 C N 0.252 119.258 119.300 -0.490 0.000 3.253 87 C HA 0.833 5.286 4.460 -0.012 0.000 0.362 87 C C 0.174 175.004 174.990 -0.266 0.000 1.487 87 C CA -0.240 58.450 59.018 -0.547 0.000 1.179 87 C CB 1.160 28.338 27.740 -0.936 0.000 1.660 87 C HN 0.982 nan 8.230 nan 0.000 0.438 88 T N -1.126 113.328 114.554 -0.167 0.000 2.849 88 T HA 0.419 4.762 4.350 -0.012 0.000 0.284 88 T C 1.176 175.834 174.700 -0.070 0.000 1.004 88 T CA 0.139 62.184 62.100 -0.092 0.000 1.021 88 T CB 0.831 69.687 68.868 -0.020 0.000 1.013 88 T HN 1.166 nan 8.240 nan 0.000 0.527 89 R N 0.808 121.276 120.500 -0.054 0.000 2.120 89 R HA 0.023 4.356 4.340 -0.012 0.000 0.234 89 R C 2.265 178.558 176.300 -0.010 0.000 1.123 89 R CA 1.472 57.550 56.100 -0.036 0.000 0.975 89 R CB -1.281 28.999 30.300 -0.033 0.000 0.866 89 R HN 0.715 nan 8.270 nan 0.000 0.446 90 G N 1.921 110.723 108.800 0.004 0.000 2.421 90 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.216 90 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.216 90 G C 1.460 176.383 174.900 0.038 0.000 1.171 90 G CA 0.659 45.773 45.100 0.024 0.000 0.775 90 G HN 0.159 nan 8.290 nan 0.000 0.543 91 I N 0.391 120.990 120.570 0.048 0.000 2.252 91 I HA -0.033 4.130 4.170 -0.012 0.000 0.245 91 I C 2.643 178.814 176.117 0.089 0.000 1.102 91 I CA 0.589 61.944 61.300 0.092 0.000 1.385 91 I CB -1.001 37.081 38.000 0.136 0.000 1.064 91 I HN 0.124 nan 8.210 nan 0.000 0.414 92 L N 1.060 122.305 121.223 0.036 0.000 1.989 92 L HA -0.182 4.151 4.340 -0.012 0.000 0.211 92 L C 2.751 179.633 176.870 0.019 0.000 1.071 92 L CA 1.891 56.739 54.840 0.013 0.000 0.749 92 L CB -0.541 41.497 42.059 -0.034 0.000 0.890 92 L HN 0.098 nan 8.230 nan 0.000 0.431 93 R N -0.990 119.519 120.500 0.016 0.000 2.090 93 R HA -0.083 4.250 4.340 -0.012 0.000 0.228 93 R C 2.375 178.693 176.300 0.029 0.000 1.110 93 R CA 1.401 57.511 56.100 0.016 0.000 0.973 93 R CB -0.360 29.946 30.300 0.010 0.000 0.869 93 R HN 0.641 nan 8.270 nan 0.000 0.440 94 S N -0.020 115.704 115.700 0.041 0.000 2.377 94 S HA -0.059 4.404 4.470 -0.012 0.000 0.223 94 S C 1.860 176.497 174.600 0.061 0.000 1.030 94 S CA 1.006 59.233 58.200 0.046 0.000 0.970 94 S CB 0.061 63.288 63.200 0.046 0.000 0.830 94 S HN 0.231 nan 8.310 nan 0.000 0.473 95 V N -1.946 118.022 119.914 0.089 0.000 3.382 95 V HA 0.531 4.644 4.120 -0.012 0.000 0.296 95 V C -0.006 176.194 176.094 0.175 0.000 1.529 95 V CA -0.529 61.841 62.300 0.117 0.000 1.048 95 V CB 0.267 32.161 31.823 0.119 0.000 0.878 95 V HN 0.234 nan 8.190 nan 0.000 0.442 96 V N 3.909 123.909 119.914 0.143 0.000 2.353 96 V HA 0.409 4.522 4.120 -0.012 0.000 0.264 96 V C -2.259 173.862 176.094 0.045 0.000 1.049 96 V CA -1.404 60.948 62.300 0.087 0.000 0.896 96 V CB 0.710 32.493 31.823 -0.067 0.000 1.025 96 V HN 0.349 nan 8.190 nan 0.000 0.475 97 P HA 0.136 nan 4.420 nan 0.000 0.267 97 P C -1.762 175.547 177.300 0.015 0.000 1.209 97 P CA -1.209 61.927 63.100 0.060 0.000 0.763 97 P CB 0.297 32.052 31.700 0.092 0.000 0.816 98 P HA -0.208 nan 4.420 nan 0.000 0.220 98 P C 0.961 178.258 177.300 -0.004 0.000 1.144 98 P CA 1.290 64.384 63.100 -0.009 0.000 0.800 98 P CB -0.192 31.506 31.700 -0.003 0.000 0.772 99 A N -0.376 122.450 122.820 0.011 0.000 2.172 99 A HA -0.081 4.232 4.320 -0.012 0.000 0.216 99 A C 2.134 179.729 177.584 0.017 0.000 1.154 99 A CA 1.557 53.603 52.037 0.015 0.000 0.701 99 A CB -1.673 17.340 19.000 0.022 0.000 0.789 99 A HN 0.174 nan 8.150 nan 0.000 0.465 100 T N 0.491 115.056 114.554 0.018 0.000 2.760 100 T HA -0.205 4.138 4.350 -0.012 0.000 0.269 100 T C 1.073 175.774 174.700 0.000 0.000 1.047 100 T CA 1.380 63.493 62.100 0.022 0.000 1.139 100 T CB -0.500 68.344 68.868 -0.039 0.000 0.855 100 T HN 0.701 nan 8.240 nan 0.000 0.471 101 N N 0.971 119.662 118.700 -0.014 0.000 2.705 101 N HA -0.170 4.563 4.740 -0.012 0.000 0.255 101 N C -0.688 174.813 175.510 -0.014 0.000 1.008 101 N CA 0.440 53.483 53.050 -0.011 0.000 0.742 101 N CB -0.638 37.849 38.487 -0.001 0.000 0.906 101 N HN 0.239 nan 8.380 nan 0.000 0.541 102 R N 0.433 120.914 120.500 -0.031 0.000 2.575 102 R HA 0.582 4.915 4.340 -0.012 0.000 0.293 102 R C -2.447 173.828 176.300 -0.042 0.000 0.983 102 R CA -1.944 54.139 56.100 -0.028 0.000 0.887 102 R CB 1.054 31.337 30.300 -0.028 0.000 1.184 102 R HN 0.023 nan 8.270 nan 0.000 0.445 103 P HA -0.007 nan 4.420 nan 0.000 0.265 103 P C -0.822 176.444 177.300 -0.057 0.000 1.187 103 P CA -0.207 62.866 63.100 -0.044 0.000 0.766 103 P CB 0.512 32.182 31.700 -0.049 0.000 0.820 104 V N 1.499 121.374 119.914 -0.065 0.000 2.628 104 V HA 0.578 4.691 4.120 -0.012 0.000 0.306 104 V C -0.593 175.451 176.094 -0.084 0.000 1.045 104 V CA -0.872 61.379 62.300 -0.081 0.000 0.905 104 V CB 2.243 34.009 31.823 -0.095 0.000 0.997 104 V HN 0.170 nan 8.190 nan 0.000 0.436 105 V N 6.196 126.052 119.914 -0.097 0.000 2.370 105 V HA 0.434 4.547 4.120 -0.012 0.000 0.283 105 V C 0.136 176.159 176.094 -0.118 0.000 1.023 105 V CA -0.430 61.812 62.300 -0.097 0.000 0.857 105 V CB 1.252 33.018 31.823 -0.094 0.000 0.985 105 V HN 0.832 nan 8.190 nan 0.000 0.443 106 L N 4.789 125.948 121.223 -0.107 0.000 2.305 106 L HA 0.505 4.838 4.340 -0.012 0.000 0.281 106 L C 0.607 177.395 176.870 -0.137 0.000 1.085 106 L CA -0.633 54.134 54.840 -0.122 0.000 0.813 106 L CB 1.042 43.042 42.059 -0.098 0.000 1.157 106 L HN 0.604 nan 8.230 nan 0.000 0.436 107 R N 3.515 123.913 120.500 -0.169 0.000 2.421 107 R HA 0.187 4.520 4.340 -0.012 0.000 0.305 107 R C 0.069 176.239 176.300 -0.216 0.000 1.039 107 R CA 0.500 56.465 56.100 -0.225 0.000 1.003 107 R CB 0.640 30.767 30.300 -0.289 0.000 0.959 107 R HN 0.680 nan 8.270 nan 0.000 0.427 108 A N 3.348 126.046 122.820 -0.204 0.000 2.606 108 A HA 0.283 4.596 4.320 -0.012 0.000 0.290 108 A C -0.503 176.988 177.584 -0.155 0.000 1.174 108 A CA 0.117 52.064 52.037 -0.151 0.000 0.958 108 A CB -0.103 18.835 19.000 -0.103 0.000 1.194 108 A HN 0.780 nan 8.150 nan 0.000 0.526 109 S N -1.803 113.751 115.700 -0.244 0.000 2.632 109 S HA 0.947 5.410 4.470 -0.012 0.000 0.289 109 S C -0.001 174.449 174.600 -0.251 0.000 1.115 109 S CA -0.153 57.935 58.200 -0.187 0.000 0.889 109 S CB 1.942 65.069 63.200 -0.123 0.000 1.116 109 S HN 1.556 nan 8.310 nan 0.000 0.486 110 G N -0.433 108.350 108.800 -0.029 0.000 2.392 110 G HA2 0.624 4.577 3.960 -0.012 0.000 0.260 110 G HA3 0.624 4.577 3.960 -0.012 0.000 0.260 110 G C 0.046 175.023 174.900 0.128 0.000 1.226 110 G CA 0.270 45.464 45.100 0.157 0.000 0.913 110 G HN 2.136 nan 8.290 nan 0.000 0.483 111 A N -0.910 121.992 122.820 0.138 0.000 2.952 111 A HA -0.098 4.215 4.320 -0.012 0.000 0.252 111 A C 0.488 178.101 177.584 0.049 0.000 1.323 111 A CA 1.988 54.068 52.037 0.071 0.000 0.957 111 A CB -2.522 16.490 19.000 0.020 0.000 1.130 111 A HN 2.412 nan 8.150 nan 0.000 0.799 112 N N -0.178 118.580 118.700 0.097 0.000 2.457 112 N HA 0.825 5.558 4.740 -0.012 0.000 0.290 112 N C -0.375 175.212 175.510 0.129 0.000 1.232 112 N CA 0.087 53.167 53.050 0.050 0.000 0.852 112 N CB 1.631 40.103 38.487 -0.025 0.000 1.313 112 N HN 1.303 nan 8.380 nan 0.000 0.522 113 S N -1.913 113.862 115.700 0.124 0.000 2.615 113 S HA 0.310 4.773 4.470 -0.012 0.000 0.269 113 S C 0.946 175.666 174.600 0.200 0.000 1.161 113 S CA -0.754 57.563 58.200 0.195 0.000 0.817 113 S CB 0.085 63.352 63.200 0.111 0.000 1.131 113 S HN 0.649 nan 8.310 nan 0.000 0.467 114 I N -0.574 120.119 120.570 0.205 0.000 2.657 114 I HA 0.017 4.180 4.170 -0.012 0.000 0.261 114 I C 1.271 177.439 176.117 0.085 0.000 1.212 114 I CA 1.183 62.572 61.300 0.149 0.000 1.453 114 I CB -0.623 37.421 38.000 0.073 0.000 1.092 114 I HN 0.560 nan 8.210 nan 0.000 0.452 115 L N 0.964 122.226 121.223 0.065 0.000 2.591 115 L HA 0.407 4.740 4.340 -0.012 0.000 0.228 115 L C 1.046 177.941 176.870 0.041 0.000 1.133 115 L CA 0.033 54.900 54.840 0.045 0.000 0.880 115 L CB -0.497 41.583 42.059 0.035 0.000 1.033 115 L HN 0.450 nan 8.230 nan 0.000 0.450 116 A N -0.431 122.417 122.820 0.046 0.000 2.525 116 A HA 0.494 4.807 4.320 -0.012 0.000 0.291 116 A C -0.942 176.660 177.584 0.030 0.000 1.268 116 A CA -0.510 51.548 52.037 0.035 0.000 0.712 116 A CB 0.791 19.807 19.000 0.027 0.000 1.320 116 A HN 0.015 nan 8.150 nan 0.000 0.456 117 E N -0.228 119.992 120.200 0.033 0.000 2.417 117 E HA 0.148 4.491 4.350 -0.012 0.000 0.261 117 E C 0.482 177.059 176.600 -0.039 0.000 1.000 117 E CA -0.016 56.404 56.400 0.032 0.000 0.919 117 E CB 0.500 30.285 29.700 0.142 0.000 0.955 117 E HN 0.562 nan 8.360 nan 0.000 0.455 118 L N 4.004 125.171 121.223 -0.094 0.000 2.093 118 L HA -0.121 4.212 4.340 -0.012 0.000 0.208 118 L C 1.958 178.539 176.870 -0.481 0.000 1.085 118 L CA 2.212 56.928 54.840 -0.206 0.000 0.755 118 L CB -0.496 41.470 42.059 -0.154 0.000 0.904 118 L HN 0.732 nan 8.230 nan 0.000 0.435 119 S N -1.469 113.859 115.700 -0.620 0.000 2.561 119 S HA -0.058 4.405 4.470 -0.012 0.000 0.225 119 S C 1.269 175.651 174.600 -0.363 0.000 0.977 119 S CA 0.248 57.824 58.200 -1.039 0.000 0.926 119 S CB -0.881 61.910 63.200 -0.681 0.000 0.769 119 S HN 0.467 nan 8.310 nan 0.000 0.533 120 N N 3.036 121.572 118.700 -0.273 0.000 3.027 120 N HA 0.119 4.852 4.740 -0.012 0.000 0.309 120 N C -0.642 174.714 175.510 -0.256 0.000 1.222 120 N CA 0.171 52.929 53.050 -0.488 0.000 1.187 120 N CB -0.475 37.669 38.487 -0.572 0.000 1.458 120 N HN 0.587 nan 8.380 nan 0.000 0.535 121 E N -0.069 120.062 120.200 -0.116 0.000 2.222 121 E HA 0.675 5.018 4.350 -0.012 0.000 0.272 121 E C -0.800 175.790 176.600 -0.017 0.000 0.982 121 E CA -0.891 55.510 56.400 0.002 0.000 0.842 121 E CB 1.494 31.283 29.700 0.148 0.000 1.144 121 E HN 0.421 nan 8.360 nan 0.000 0.397 122 A N 1.552 124.366 122.820 -0.010 0.000 2.435 122 A HA 0.511 4.823 4.320 -0.012 0.000 0.296 122 A C -0.767 176.807 177.584 -0.017 0.000 1.147 122 A CA -0.694 51.333 52.037 -0.017 0.000 0.775 122 A CB 1.110 20.094 19.000 -0.026 0.000 1.340 122 A HN 0.379 nan 8.150 nan 0.000 0.427 123 V N 0.928 120.828 119.914 -0.023 0.000 2.529 123 V HA 0.315 4.428 4.120 -0.012 0.000 0.292 123 V C 1.222 177.296 176.094 -0.035 0.000 1.028 123 V CA 1.099 63.378 62.300 -0.034 0.000 1.074 123 V CB 0.799 32.603 31.823 -0.031 0.000 0.958 123 V HN 1.173 nan 8.190 nan 0.000 0.481 124 A N 5.776 128.565 122.820 -0.051 0.000 2.390 124 A HA 0.620 4.932 4.320 -0.012 0.000 0.232 124 A C 0.044 177.602 177.584 -0.043 0.000 1.233 124 A CA 0.111 52.121 52.037 -0.044 0.000 0.907 124 A CB -0.005 18.958 19.000 -0.062 0.000 0.967 124 A HN 0.948 nan 8.150 nan 0.000 0.512 125 L N -3.115 118.081 121.223 -0.046 0.000 2.545 125 L HA 0.688 5.021 4.340 -0.012 0.000 0.258 125 L C -0.391 176.459 176.870 -0.033 0.000 0.942 125 L CA -0.847 53.970 54.840 -0.038 0.000 0.855 125 L CB 0.828 42.859 42.059 -0.045 0.000 1.374 125 L HN 0.090 nan 8.230 nan 0.000 0.411 126 S N 1.437 117.122 115.700 -0.025 0.000 2.603 126 S HA 0.423 4.886 4.470 -0.012 0.000 0.268 126 S C 1.011 175.597 174.600 -0.023 0.000 1.317 126 S CA -0.204 57.983 58.200 -0.022 0.000 1.012 126 S CB 0.940 64.130 63.200 -0.016 0.000 0.926 126 S HN 0.895 nan 8.310 nan 0.000 0.539 127 M N 1.266 120.853 119.600 -0.021 0.000 2.213 127 M HA -0.038 4.435 4.480 -0.012 0.000 0.263 127 M C 1.472 177.762 176.300 -0.017 0.000 1.062 127 M CA 1.692 56.980 55.300 -0.020 0.000 1.105 127 M CB -1.351 31.239 32.600 -0.017 0.000 1.385 127 M HN 0.979 nan 8.290 nan 0.000 0.417 128 D N -0.283 120.108 120.400 -0.014 0.000 2.133 128 D HA -0.255 4.378 4.640 -0.012 0.000 0.192 128 D C 1.603 177.896 176.300 -0.013 0.000 1.001 128 D CA 2.080 56.073 54.000 -0.011 0.000 0.844 128 D CB -0.216 40.578 40.800 -0.010 0.000 0.944 128 D HN 0.491 nan 8.370 nan 0.000 0.447 129 D N -1.282 119.109 120.400 -0.016 0.000 2.213 129 D HA 0.112 4.745 4.640 -0.012 0.000 0.205 129 D C 1.952 178.239 176.300 -0.021 0.000 0.961 129 D CA 1.139 55.129 54.000 -0.017 0.000 0.853 129 D CB -0.322 40.467 40.800 -0.018 0.000 0.967 129 D HN 0.262 nan 8.370 nan 0.000 0.496 130 A N 0.072 122.876 122.820 -0.026 0.000 1.892 130 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 130 A C 2.461 180.031 177.584 -0.023 0.000 1.188 130 A CA 1.834 53.853 52.037 -0.030 0.000 0.631 130 A CB -0.968 18.013 19.000 -0.032 0.000 0.822 130 A HN 0.190 nan 8.150 nan 0.000 0.447 131 V N -0.121 119.783 119.914 -0.016 0.000 2.343 131 V HA -0.250 3.863 4.120 -0.012 0.000 0.247 131 V C 2.639 178.727 176.094 -0.009 0.000 1.051 131 V CA 2.261 64.555 62.300 -0.010 0.000 1.036 131 V CB -0.823 30.996 31.823 -0.007 0.000 0.654 131 V HN 0.679 nan 8.190 nan 0.000 0.451 132 R N -0.143 120.351 120.500 -0.011 0.000 2.105 132 R HA -0.142 4.191 4.340 -0.012 0.000 0.239 132 R C 2.001 178.294 176.300 -0.011 0.000 1.135 132 R CA 1.604 57.698 56.100 -0.009 0.000 0.967 132 R CB -0.228 30.067 30.300 -0.009 0.000 0.861 132 R HN 0.465 nan 8.270 nan 0.000 0.442 133 L N 0.526 121.739 121.223 -0.017 0.000 2.591 133 L HA 0.045 4.378 4.340 -0.012 0.000 0.228 133 L C 0.348 177.205 176.870 -0.022 0.000 1.133 133 L CA 0.073 54.900 54.840 -0.021 0.000 0.880 133 L CB -0.229 41.812 42.059 -0.029 0.000 1.033 133 L HN 0.346 nan 8.230 nan 0.000 0.450 134 N N 0.114 118.804 118.700 -0.016 0.000 2.758 134 N HA -0.176 4.557 4.740 -0.012 0.000 0.248 134 N C -0.179 175.319 175.510 -0.020 0.000 1.076 134 N CA 0.620 53.663 53.050 -0.012 0.000 0.696 134 N CB -1.092 37.389 38.487 -0.009 0.000 0.979 134 N HN 0.216 nan 8.380 nan 0.000 0.550 135 S N -0.708 114.976 115.700 -0.026 0.000 2.589 135 S HA 0.162 4.625 4.470 -0.012 0.000 0.265 135 S C 1.464 176.047 174.600 -0.028 0.000 1.342 135 S CA -0.116 58.062 58.200 -0.036 0.000 1.005 135 S CB 1.252 64.427 63.200 -0.042 0.000 0.909 135 S HN 0.482 nan 8.310 nan 0.000 0.555 136 C N 0.791 120.069 119.300 -0.036 0.000 2.611 136 C HA 0.642 5.095 4.460 -0.012 0.000 0.282 136 C C 1.156 176.131 174.990 -0.026 0.000 1.321 136 C CA 0.273 59.274 59.018 -0.029 0.000 1.747 136 C CB -1.172 26.543 27.740 -0.041 0.000 2.124 136 C HN 0.916 nan 8.230 nan 0.000 0.531 137 A N -0.168 122.630 122.820 -0.037 0.000 2.601 137 A HA 0.658 4.971 4.320 -0.012 0.000 0.291 137 A C -1.235 176.321 177.584 -0.048 0.000 1.075 137 A CA -0.133 51.885 52.037 -0.033 0.000 0.671 137 A CB 0.647 19.632 19.000 -0.026 0.000 1.277 137 A HN 0.658 nan 8.150 nan 0.000 0.417 138 V N -2.025 117.862 119.914 -0.046 0.000 2.769 138 V HA 1.001 5.114 4.120 -0.012 0.000 0.312 138 V C -0.009 176.045 176.094 -0.066 0.000 1.061 138 V CA -0.248 62.014 62.300 -0.062 0.000 0.931 138 V CB 1.192 32.980 31.823 -0.057 0.000 1.010 138 V HN 2.307 nan 8.190 nan 0.000 0.433 139 A N 2.635 125.401 122.820 -0.089 0.000 2.374 139 A HA 1.077 5.390 4.320 -0.012 0.000 0.317 139 A C -0.139 177.378 177.584 -0.113 0.000 1.094 139 A CA -0.206 51.775 52.037 -0.093 0.000 0.765 139 A CB 1.700 20.640 19.000 -0.100 0.000 1.268 139 A HN 2.490 nan 8.150 nan 0.000 0.438 140 A N 1.220 123.980 122.820 -0.099 0.000 2.572 140 A HA 0.694 5.007 4.320 -0.012 0.000 0.295 140 A C -1.185 176.336 177.584 -0.106 0.000 1.072 140 A CA -0.642 51.332 52.037 -0.105 0.000 0.691 140 A CB 1.169 20.122 19.000 -0.080 0.000 1.291 140 A HN 0.722 nan 8.150 nan 0.000 0.404 141 Q N 0.483 120.211 119.800 -0.121 0.000 2.288 141 Q HA 0.415 4.748 4.340 -0.012 0.000 0.254 141 Q C -0.502 175.346 176.000 -0.253 0.000 0.932 141 Q CA -0.280 55.375 55.803 -0.246 0.000 0.902 141 Q CB 1.971 30.455 28.738 -0.424 0.000 1.203 141 Q HN 0.626 nan 8.270 nan 0.000 0.415 142 V N 3.525 123.273 119.914 -0.276 0.000 2.547 142 V HA 0.335 4.448 4.120 -0.012 0.000 0.299 142 V C -1.427 174.512 176.094 -0.258 0.000 1.040 142 V CA -0.451 61.754 62.300 -0.159 0.000 0.913 142 V CB 0.903 32.689 31.823 -0.061 0.000 0.992 142 V HN 0.717 nan 8.190 nan 0.000 0.449 143 Y N 6.308 126.669 120.300 0.100 0.000 2.495 143 Y HA 0.464 5.007 4.550 -0.011 0.000 0.362 143 Y C 0.367 176.352 175.900 0.141 0.000 0.956 143 Y CA -1.032 57.148 58.100 0.134 0.000 1.127 143 Y CB 0.427 38.958 38.460 0.118 0.000 1.173 143 Y HN 0.374 nan 8.280 nan 0.000 0.639 144 I N 1.303 122.017 120.570 0.239 0.000 2.826 144 I HA 0.007 4.170 4.170 -0.012 0.000 0.295 144 I C 1.428 177.723 176.117 0.296 0.000 1.213 144 I CA 1.260 62.677 61.300 0.196 0.000 1.436 144 I CB -0.172 37.856 38.000 0.046 0.000 1.348 144 I HN 0.830 nan 8.210 nan 0.000 0.570 145 G N 4.582 113.504 108.800 0.203 0.000 2.241 145 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.244 145 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.244 145 G C 0.522 175.482 174.900 0.100 0.000 0.998 145 G CA 0.271 45.467 45.100 0.160 0.000 0.621 145 G HN 0.587 nan 8.290 nan 0.000 0.519 146 S N -0.393 115.386 115.700 0.131 0.000 2.681 146 S HA 0.472 4.935 4.470 -0.012 0.000 0.270 146 S C 1.216 175.814 174.600 -0.004 0.000 1.209 146 S CA 0.294 58.531 58.200 0.062 0.000 0.988 146 S CB 1.783 65.029 63.200 0.077 0.000 1.006 146 S HN 0.413 nan 8.310 nan 0.000 0.558 147 E N -0.162 119.981 120.200 -0.096 0.000 2.097 147 E HA -0.206 4.137 4.350 -0.012 0.000 0.196 147 E C -0.102 176.272 176.600 -0.378 0.000 1.000 147 E CA 1.588 57.821 56.400 -0.279 0.000 0.804 147 E CB -0.066 29.388 29.700 -0.410 0.000 0.740 147 E HN 0.692 nan 8.360 nan 0.000 0.454 148 Y N 0.373 120.672 120.300 -0.001 0.000 2.756 148 Y HA 0.164 4.707 4.550 -0.012 0.000 0.300 148 Y C 1.426 177.385 175.900 0.098 0.000 1.113 148 Y CA -0.191 57.930 58.100 0.035 0.000 1.291 148 Y CB 0.077 38.532 38.460 -0.008 0.000 1.175 148 Y HN 0.128 nan 8.280 nan 0.000 0.534 149 E N 0.295 120.614 120.200 0.198 0.000 2.065 149 E HA -0.371 3.972 4.350 -0.012 0.000 0.201 149 E C 1.731 178.454 176.600 0.204 0.000 1.016 149 E CA 2.096 58.621 56.400 0.209 0.000 0.818 149 E CB -0.063 29.731 29.700 0.156 0.000 0.749 149 E HN 0.694 nan 8.360 nan 0.000 0.453 150 H N 0.041 119.171 119.070 0.101 0.000 2.290 150 H HA -0.173 4.376 4.556 -0.012 0.000 0.298 150 H C 2.174 177.560 175.328 0.097 0.000 1.087 150 H CA 2.449 58.546 56.048 0.082 0.000 1.291 150 H CB -0.226 29.574 29.762 0.062 0.000 1.369 150 H HN 0.128 nan 8.280 nan 0.000 0.492 151 Q N 0.389 120.276 119.800 0.145 0.000 2.124 151 Q HA -0.139 4.194 4.340 -0.012 0.000 0.202 151 Q C 2.589 178.611 176.000 0.036 0.000 0.977 151 Q CA 2.110 57.951 55.803 0.062 0.000 0.850 151 Q CB -0.589 28.238 28.738 0.148 0.000 0.901 151 Q HN 0.588 nan 8.270 nan 0.000 0.429 152 S N -0.828 114.943 115.700 0.118 0.000 2.399 152 S HA -0.108 4.355 4.470 -0.012 0.000 0.231 152 S C 1.934 176.556 174.600 0.037 0.000 1.022 152 S CA 1.199 59.474 58.200 0.126 0.000 0.983 152 S CB -0.527 62.838 63.200 0.275 0.000 0.803 152 S HN 0.473 nan 8.310 nan 0.000 0.480 153 I N 1.312 121.884 120.570 0.003 0.000 2.439 153 I HA -0.056 4.107 4.170 -0.012 0.000 0.251 153 I C 2.599 178.671 176.117 -0.075 0.000 1.139 153 I CA 0.946 62.224 61.300 -0.036 0.000 1.438 153 I CB -0.219 37.759 38.000 -0.037 0.000 1.085 153 I HN 0.250 nan 8.210 nan 0.000 0.427 154 K N 0.741 121.065 120.400 -0.125 0.000 2.148 154 K HA -0.123 4.190 4.320 -0.012 0.000 0.204 154 K C 1.831 178.393 176.600 -0.062 0.000 1.050 154 K CA 1.119 57.334 56.287 -0.119 0.000 0.942 154 K CB -0.186 32.216 32.500 -0.162 0.000 0.724 154 K HN 0.272 nan 8.250 nan 0.000 0.446 155 N N 1.148 119.823 118.700 -0.042 0.000 2.104 155 N HA -0.156 4.577 4.740 -0.012 0.000 0.190 155 N C 1.677 177.166 175.510 -0.034 0.000 1.024 155 N CA 1.087 54.120 53.050 -0.029 0.000 0.853 155 N CB -0.165 38.314 38.487 -0.013 0.000 1.008 155 N HN 0.091 nan 8.380 nan 0.000 0.424 156 I N 1.302 121.851 120.570 -0.035 0.000 2.163 156 I HA -0.136 4.027 4.170 -0.012 0.000 0.240 156 I C 2.265 178.362 176.117 -0.034 0.000 1.081 156 I CA 0.606 61.884 61.300 -0.036 0.000 1.353 156 I CB -1.061 36.918 38.000 -0.035 0.000 1.054 156 I HN 0.050 nan 8.210 nan 0.000 0.407 157 I N 0.520 121.068 120.570 -0.037 0.000 2.145 157 I HA -0.410 3.753 4.170 -0.012 0.000 0.244 157 I C 2.739 178.838 176.117 -0.029 0.000 1.075 157 I CA 1.804 63.084 61.300 -0.033 0.000 1.332 157 I CB -0.407 37.569 38.000 -0.040 0.000 1.033 157 I HN 0.382 nan 8.210 nan 0.000 0.410 158 Q N 0.780 120.561 119.800 -0.031 0.000 2.079 158 Q HA -0.187 4.146 4.340 -0.012 0.000 0.200 158 Q C 2.364 178.349 176.000 -0.024 0.000 0.974 158 Q CA 1.398 57.186 55.803 -0.025 0.000 0.840 158 Q CB 0.026 28.748 28.738 -0.026 0.000 0.898 158 Q HN 0.520 nan 8.270 nan 0.000 0.430 159 L N -0.323 120.883 121.223 -0.028 0.000 2.072 159 L HA -0.148 4.185 4.340 -0.012 0.000 0.205 159 L C 2.388 179.243 176.870 -0.024 0.000 1.079 159 L CA 0.573 55.396 54.840 -0.028 0.000 0.752 159 L CB -0.326 41.712 42.059 -0.035 0.000 0.906 159 L HN 0.099 nan 8.230 nan 0.000 0.436 160 V N -0.279 119.621 119.914 -0.023 0.000 2.295 160 V HA -0.304 3.809 4.120 -0.012 0.000 0.246 160 V C 2.165 178.249 176.094 -0.016 0.000 1.049 160 V CA 1.916 64.204 62.300 -0.019 0.000 1.024 160 V CB -0.546 31.266 31.823 -0.019 0.000 0.648 160 V HN 0.414 nan 8.190 nan 0.000 0.447 161 D N 0.536 120.926 120.400 -0.016 0.000 2.133 161 D HA -0.202 4.431 4.640 -0.012 0.000 0.192 161 D C 2.163 178.455 176.300 -0.012 0.000 1.001 161 D CA 2.011 56.003 54.000 -0.013 0.000 0.844 161 D CB -0.340 40.453 40.800 -0.013 0.000 0.944 161 D HN 0.469 nan 8.370 nan 0.000 0.447 162 A N 0.216 123.028 122.820 -0.014 0.000 1.970 162 A HA 0.106 4.419 4.320 -0.012 0.000 0.216 162 A C 2.333 179.909 177.584 -0.012 0.000 1.170 162 A CA 1.737 53.766 52.037 -0.013 0.000 0.645 162 A CB -0.741 18.250 19.000 -0.015 0.000 0.816 162 A HN 0.300 nan 8.150 nan 0.000 0.447 163 G N -0.931 107.860 108.800 -0.014 0.000 2.422 163 G HA2 -0.131 3.822 3.960 -0.012 0.000 0.218 163 G HA3 -0.131 3.822 3.960 -0.012 0.000 0.218 163 G C 1.431 176.326 174.900 -0.009 0.000 1.140 163 G CA 1.026 46.118 45.100 -0.012 0.000 0.775 163 G HN 0.319 nan 8.290 nan 0.000 0.545 164 M N 0.635 120.230 119.600 -0.009 0.000 2.296 164 M HA 0.039 4.512 4.480 -0.012 0.000 0.265 164 M C 2.218 178.515 176.300 -0.004 0.000 1.064 164 M CA 0.896 56.192 55.300 -0.007 0.000 1.109 164 M CB -0.663 31.932 32.600 -0.008 0.000 1.396 164 M HN 0.221 nan 8.290 nan 0.000 0.430 165 K N -0.739 119.658 120.400 -0.004 0.000 2.362 165 K HA -0.028 4.285 4.320 -0.012 0.000 0.200 165 K C 1.538 178.139 176.600 0.000 0.000 1.046 165 K CA 0.785 57.071 56.287 -0.002 0.000 0.952 165 K CB 0.317 32.815 32.500 -0.004 0.000 0.753 165 K HN 0.169 nan 8.250 nan 0.000 0.466 166 V N -0.799 119.115 119.914 0.001 0.000 3.382 166 V HA 0.126 4.239 4.120 -0.012 0.000 0.296 166 V C 0.589 176.689 176.094 0.010 0.000 1.529 166 V CA 0.568 62.871 62.300 0.004 0.000 1.048 166 V CB 1.128 32.951 31.823 -0.001 0.000 0.878 166 V HN 0.470 nan 8.190 nan 0.000 0.442 167 G N 1.395 110.200 108.800 0.008 0.000 2.147 167 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.244 167 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.244 167 G C -0.067 174.835 174.900 0.003 0.000 1.005 167 G CA 0.612 45.718 45.100 0.010 0.000 0.713 167 G HN 0.432 nan 8.290 nan 0.000 0.515 168 M N 1.479 121.078 119.600 -0.002 0.000 2.113 168 M HA 0.628 5.101 4.480 -0.012 0.000 0.352 168 M C -2.336 173.960 176.300 -0.007 0.000 1.170 168 M CA -2.620 52.676 55.300 -0.006 0.000 1.053 168 M CB 1.355 33.949 32.600 -0.010 0.000 1.601 168 M HN -0.045 nan 8.290 nan 0.000 0.459 169 P HA 0.343 nan 4.420 nan 0.000 0.277 169 P C -1.186 176.112 177.300 -0.004 0.000 1.240 169 P CA -0.408 62.694 63.100 0.004 0.000 0.798 169 P CB 0.820 32.535 31.700 0.025 0.000 0.979 170 T N 2.543 117.094 114.554 -0.005 0.000 2.824 170 T HA 0.548 4.891 4.350 -0.012 0.000 0.280 170 T C -0.128 174.567 174.700 -0.009 0.000 0.995 170 T CA -0.416 61.674 62.100 -0.016 0.000 1.009 170 T CB 0.587 69.442 68.868 -0.022 0.000 0.955 170 T HN 0.354 nan 8.240 nan 0.000 0.452 171 M N 3.452 123.040 119.600 -0.019 0.000 2.149 171 M HA 0.687 5.160 4.480 -0.012 0.000 0.342 171 M C -0.584 175.694 176.300 -0.037 0.000 1.068 171 M CA -0.695 54.595 55.300 -0.016 0.000 0.991 171 M CB 0.597 33.186 32.600 -0.017 0.000 1.596 171 M HN 0.679 nan 8.290 nan 0.000 0.439 172 A N 4.968 127.767 122.820 -0.035 0.000 2.309 172 A HA 0.674 4.987 4.320 -0.012 0.000 0.298 172 A C -0.950 176.600 177.584 -0.058 0.000 1.165 172 A CA -0.631 51.377 52.037 -0.050 0.000 0.821 172 A CB 0.771 19.745 19.000 -0.043 0.000 1.102 172 A HN 0.681 nan 8.150 nan 0.000 0.500 173 V N 2.647 122.513 119.914 -0.079 0.000 2.384 173 V HA 0.369 4.482 4.120 -0.012 0.000 0.287 173 V C 0.657 176.699 176.094 -0.086 0.000 1.020 173 V CA -0.192 62.056 62.300 -0.086 0.000 0.850 173 V CB 1.552 33.320 31.823 -0.092 0.000 0.987 173 V HN 1.006 nan 8.190 nan 0.000 0.436 174 T N 1.841 116.384 114.554 -0.018 0.000 2.848 174 T HA 0.438 4.781 4.350 -0.012 0.000 0.283 174 T C 0.544 175.355 174.700 0.186 0.000 0.919 174 T CA -0.124 62.031 62.100 0.092 0.000 1.071 174 T CB 0.271 69.293 68.868 0.257 0.000 0.912 174 T HN 0.853 nan 8.240 nan 0.000 0.570 175 G N 2.579 111.355 108.800 -0.041 0.000 2.420 175 G HA2 0.553 4.506 3.960 -0.012 0.000 0.284 175 G HA3 0.553 4.506 3.960 -0.012 0.000 0.284 175 G C -0.309 174.752 174.900 0.267 0.000 1.177 175 G CA -0.727 44.382 45.100 0.015 0.000 0.841 175 G HN 0.780 nan 8.290 nan 0.000 0.527 182 R N 4.299 124.663 120.500 -0.227 0.000 4.231 182 R HA 0.368 4.701 4.340 -0.012 0.000 0.250 182 R C -0.373 175.922 176.300 -0.008 0.000 1.600 182 R CA -0.385 55.603 56.100 -0.187 0.000 1.523 182 R CB -0.001 30.308 30.300 0.014 0.000 1.422 182 R HN 0.810 nan 8.270 nan 0.000 0.759 183 D N -1.304 119.049 120.400 -0.078 0.000 2.449 183 D HA -0.031 4.602 4.640 -0.012 0.000 0.250 183 D C 0.693 177.088 176.300 0.158 0.000 1.050 183 D CA -0.765 53.276 54.000 0.068 0.000 1.024 183 D CB 0.824 41.639 40.800 0.025 0.000 1.218 183 D HN -0.081 nan 8.370 nan 0.000 0.566 184 Q N 0.369 120.271 119.800 0.170 0.000 2.061 184 Q HA -0.235 4.098 4.340 -0.012 0.000 0.204 184 Q C 1.965 178.039 176.000 0.123 0.000 0.984 184 Q CA 1.966 57.878 55.803 0.182 0.000 0.846 184 Q CB -0.082 28.720 28.738 0.107 0.000 0.902 184 Q HN 0.711 nan 8.270 nan 0.000 0.421 185 R N -1.147 119.396 120.500 0.072 0.000 2.115 185 R HA -0.155 4.178 4.340 -0.012 0.000 0.230 185 R C 2.246 178.561 176.300 0.024 0.000 1.111 185 R CA 1.381 57.505 56.100 0.040 0.000 0.976 185 R CB -1.042 29.276 30.300 0.029 0.000 0.870 185 R HN 0.284 nan 8.270 nan 0.000 0.445 186 Y N 1.262 121.497 120.300 -0.109 0.000 2.133 186 Y HA -0.115 4.427 4.550 -0.012 0.000 0.287 186 Y C 1.657 177.462 175.900 -0.159 0.000 1.134 186 Y CA 1.379 59.361 58.100 -0.198 0.000 1.133 186 Y CB -0.276 37.959 38.460 -0.374 0.000 0.987 186 Y HN -0.094 nan 8.280 nan 0.000 0.502 187 F N -0.224 119.731 119.950 0.009 0.000 2.269 187 F HA -0.153 4.368 4.527 -0.011 0.000 0.301 187 F C 2.713 178.434 175.800 -0.132 0.000 1.082 187 F CA 1.499 59.457 58.000 -0.070 0.000 1.360 187 F CB -1.072 37.995 39.000 0.111 0.000 1.041 187 F HN 0.005 nan 8.300 nan 0.000 0.512 188 S N 0.116 115.851 115.700 0.057 0.000 2.368 188 S HA -0.147 4.316 4.470 -0.012 0.000 0.224 188 S C 2.060 176.620 174.600 -0.066 0.000 1.029 188 S CA 0.935 59.129 58.200 -0.009 0.000 0.988 188 S CB -0.517 62.678 63.200 -0.009 0.000 0.838 188 S HN 0.292 nan 8.310 nan 0.000 0.462 189 L N 1.820 122.969 121.223 -0.124 0.000 1.994 189 L HA -0.020 4.313 4.340 -0.012 0.000 0.208 189 L C 2.352 179.116 176.870 -0.178 0.000 1.071 189 L CA 2.124 56.874 54.840 -0.150 0.000 0.745 189 L CB -1.040 40.912 42.059 -0.177 0.000 0.892 189 L HN 0.237 nan 8.230 nan 0.000 0.431 190 A N -0.992 121.647 122.820 -0.301 0.000 1.877 190 A HA -0.240 4.073 4.320 -0.012 0.000 0.216 190 A C 2.355 179.886 177.584 -0.088 0.000 1.186 190 A CA 2.714 54.618 52.037 -0.221 0.000 0.620 190 A CB -1.507 17.308 19.000 -0.308 0.000 0.822 190 A HN 0.648 nan 8.150 nan 0.000 0.443 191 T N -1.995 112.531 114.554 -0.046 0.000 2.746 191 T HA -0.182 4.161 4.350 -0.012 0.000 0.267 191 T C 1.965 176.637 174.700 -0.046 0.000 1.039 191 T CA 1.570 63.652 62.100 -0.031 0.000 1.142 191 T CB -0.274 68.579 68.868 -0.026 0.000 0.866 191 T HN 0.384 nan 8.240 nan 0.000 0.444 192 R N 1.452 121.920 120.500 -0.053 0.000 2.075 192 R HA 0.212 4.545 4.340 -0.012 0.000 0.232 192 R C 2.357 178.631 176.300 -0.043 0.000 1.126 192 R CA 1.173 57.243 56.100 -0.049 0.000 0.963 192 R CB -1.089 29.182 30.300 -0.048 0.000 0.858 192 R HN 0.560 nan 8.270 nan 0.000 0.435 193 I N 0.504 121.047 120.570 -0.046 0.000 2.163 193 I HA -0.302 3.861 4.170 -0.012 0.000 0.243 193 I C 2.289 178.386 176.117 -0.032 0.000 1.085 193 I CA 1.549 62.828 61.300 -0.036 0.000 1.347 193 I CB -0.538 37.441 38.000 -0.036 0.000 1.044 193 I HN 0.320 nan 8.210 nan 0.000 0.408 194 A N 0.677 123.476 122.820 -0.036 0.000 1.908 194 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 194 A C 2.519 180.084 177.584 -0.031 0.000 1.181 194 A CA 2.012 54.030 52.037 -0.033 0.000 0.627 194 A CB -0.793 18.186 19.000 -0.035 0.000 0.818 194 A HN 0.462 nan 8.150 nan 0.000 0.445 195 A N -0.675 122.125 122.820 -0.033 0.000 1.929 195 A HA -0.067 4.246 4.320 -0.012 0.000 0.216 195 A C 1.945 179.512 177.584 -0.028 0.000 1.176 195 A CA 1.844 53.861 52.037 -0.033 0.000 0.628 195 A CB -0.414 18.563 19.000 -0.039 0.000 0.816 195 A HN 0.561 nan 8.150 nan 0.000 0.444 196 E N -0.731 119.452 120.200 -0.028 0.000 2.106 196 E HA -0.144 4.199 4.350 -0.012 0.000 0.192 196 E C 1.893 178.481 176.600 -0.020 0.000 0.984 196 E CA 1.310 57.696 56.400 -0.023 0.000 0.806 196 E CB -0.166 29.520 29.700 -0.023 0.000 0.750 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 M N -1.347 118.240 119.600 -0.021 0.000 2.374 197 M HA 0.090 4.563 4.480 -0.012 0.000 0.264 197 M C 1.533 177.821 176.300 -0.020 0.000 1.067 197 M CA 1.557 56.844 55.300 -0.020 0.000 1.103 197 M CB -0.170 32.416 32.600 -0.023 0.000 1.402 197 M HN 0.377 nan 8.290 nan 0.000 0.444 198 G N -1.050 107.738 108.800 -0.021 0.000 2.273 198 G HA2 0.003 3.956 3.960 -0.012 0.000 0.162 198 G HA3 0.003 3.956 3.960 -0.012 0.000 0.162 198 G C 0.237 175.126 174.900 -0.018 0.000 1.006 198 G CA -0.107 44.981 45.100 -0.019 0.000 0.704 198 G HN 0.730 nan 8.290 nan 0.000 0.487 199 A N 0.135 122.943 122.820 -0.021 0.000 2.520 199 A HA 0.571 4.884 4.320 -0.012 0.000 0.245 199 A C 1.241 178.817 177.584 -0.013 0.000 1.072 199 A CA 1.096 53.122 52.037 -0.018 0.000 0.761 199 A CB 0.393 19.380 19.000 -0.022 0.000 1.004 199 A HN 0.358 nan 8.150 nan 0.000 0.499 200 Q N 0.932 120.731 119.800 -0.002 0.000 2.331 200 Q HA 0.252 4.585 4.340 -0.012 0.000 0.203 200 Q C -0.212 175.798 176.000 0.017 0.000 0.944 200 Q CA 1.081 56.888 55.803 0.006 0.000 0.892 200 Q CB 0.086 28.836 28.738 0.020 0.000 0.983 200 Q HN 0.783 nan 8.270 nan 0.000 0.482 201 I N 0.383 120.972 120.570 0.032 0.000 2.647 201 I HA 0.341 4.504 4.170 -0.012 0.000 0.295 201 I C -0.948 175.183 176.117 0.022 0.000 1.078 201 I CA -0.999 60.337 61.300 0.060 0.000 1.048 201 I CB 2.203 40.293 38.000 0.149 0.000 1.239 201 I HN -0.116 nan 8.210 nan 0.000 0.421 202 I N 4.728 125.305 120.570 0.012 0.000 2.433 202 I HA 0.391 4.554 4.170 -0.012 0.000 0.292 202 I C -0.292 175.818 176.117 -0.012 0.000 1.001 202 I CA -0.656 60.636 61.300 -0.012 0.000 1.119 202 I CB 1.760 39.742 38.000 -0.030 0.000 1.289 202 I HN 0.569 nan 8.210 nan 0.000 0.438 203 K N 4.175 124.551 120.400 -0.040 0.000 2.274 203 K HA 0.598 4.911 4.320 -0.012 0.000 0.262 203 K C -0.712 175.808 176.600 -0.133 0.000 0.961 203 K CA -0.056 56.185 56.287 -0.077 0.000 0.833 203 K CB 1.961 34.406 32.500 -0.091 0.000 1.102 203 K HN 0.797 nan 8.250 nan 0.000 0.436 204 T N 1.879 116.328 114.554 -0.175 0.000 2.626 204 T HA 0.460 4.803 4.350 -0.012 0.000 0.279 204 T C -1.514 172.909 174.700 -0.462 0.000 0.983 204 T CA -0.457 61.475 62.100 -0.280 0.000 1.059 204 T CB 0.347 69.103 68.868 -0.186 0.000 1.396 204 T HN 0.395 nan 8.240 nan 0.000 0.519 205 Y N 0.170 120.220 120.300 -0.417 0.000 2.457 205 Y HA 0.571 5.114 4.550 -0.012 0.000 0.333 205 Y C -0.293 175.476 175.900 -0.219 0.000 1.119 205 Y CA -0.750 57.179 58.100 -0.285 0.000 1.143 205 Y CB 0.880 39.175 38.460 -0.276 0.000 1.230 205 Y HN 0.606 nan 8.280 nan 0.000 0.469 206 Y N 1.297 121.537 120.300 -0.100 0.000 2.397 206 Y HA 0.477 5.021 4.550 -0.009 0.000 0.335 206 Y C -0.798 175.053 175.900 -0.082 0.000 1.213 206 Y CA -0.424 57.468 58.100 -0.346 0.000 1.391 206 Y CB 0.571 38.767 38.460 -0.440 0.000 1.293 206 Y HN 0.338 nan 8.280 nan 0.000 0.557 207 V N 6.247 125.534 119.914 -1.044 0.000 2.709 207 V HA 0.170 4.283 4.120 -0.012 0.000 0.308 207 V C 0.460 176.091 176.094 -0.773 0.000 1.062 207 V CA -0.843 61.149 62.300 -0.514 0.000 0.901 207 V CB 1.878 33.689 31.823 -0.020 0.000 1.003 207 V HN 0.857 nan 8.190 nan 0.000 0.425 208 E N 2.710 122.736 120.200 -0.290 0.000 2.097 208 E HA -0.182 4.161 4.350 -0.012 0.000 0.196 208 E C 0.499 177.070 176.600 -0.048 0.000 1.000 208 E CA 1.400 57.747 56.400 -0.088 0.000 0.804 208 E CB -0.036 29.673 29.700 0.015 0.000 0.740 208 E HN 0.781 nan 8.360 nan 0.000 0.454 209 K N -2.384 117.993 120.400 -0.038 0.000 2.468 209 K HA 0.584 4.897 4.320 -0.012 0.000 0.252 209 K C 0.498 177.121 176.600 0.039 0.000 0.932 209 K CA -0.260 56.038 56.287 0.020 0.000 0.794 209 K CB 2.257 34.778 32.500 0.035 0.000 1.241 209 K HN 0.013 nan 8.250 nan 0.000 0.428 210 G N 1.825 110.664 108.800 0.065 0.000 2.176 210 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.232 210 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.232 210 G C 0.368 175.317 174.900 0.083 0.000 0.986 210 G CA 0.161 45.300 45.100 0.065 0.000 0.643 210 G HN 0.649 nan 8.290 nan 0.000 0.522 211 F N 1.887 121.801 119.950 -0.060 0.000 2.154 211 F HA -0.059 4.461 4.527 -0.012 0.000 0.301 211 F C 2.417 178.218 175.800 0.002 0.000 1.087 211 F CA 2.596 60.562 58.000 -0.056 0.000 1.274 211 F CB -0.023 38.912 39.000 -0.108 0.000 1.009 211 F HN 0.445 nan 8.300 nan 0.000 0.485 212 E N -0.191 120.041 120.200 0.053 0.000 2.130 212 E HA -0.273 4.070 4.350 -0.012 0.000 0.196 212 E C 2.236 178.766 176.600 -0.116 0.000 0.998 212 E CA 1.569 57.950 56.400 -0.031 0.000 0.806 212 E CB -0.275 29.447 29.700 0.036 0.000 0.738 212 E HN 0.494 nan 8.360 nan 0.000 0.459 213 R N 0.339 120.787 120.500 -0.087 0.000 2.090 213 R HA -0.006 4.327 4.340 -0.012 0.000 0.228 213 R C 2.418 178.639 176.300 -0.132 0.000 1.110 213 R CA 0.727 56.778 56.100 -0.082 0.000 0.973 213 R CB -0.174 30.105 30.300 -0.035 0.000 0.869 213 R HN 0.163 nan 8.270 nan 0.000 0.440 214 I N 0.042 120.492 120.570 -0.201 0.000 2.179 214 I HA -0.280 3.883 4.170 -0.012 0.000 0.242 214 I C 2.087 178.022 176.117 -0.302 0.000 1.088 214 I CA 1.212 62.369 61.300 -0.239 0.000 1.357 214 I CB -0.314 37.500 38.000 -0.309 0.000 1.051 214 I HN -0.027 nan 8.210 nan 0.000 0.409 215 V N 1.066 120.716 119.914 -0.441 0.000 2.295 215 V HA -0.300 3.813 4.120 -0.012 0.000 0.246 215 V C 2.715 178.696 176.094 -0.189 0.000 1.049 215 V CA 2.104 64.205 62.300 -0.330 0.000 1.024 215 V CB -1.012 30.608 31.823 -0.338 0.000 0.648 215 V HN 0.509 nan 8.190 nan 0.000 0.447 216 A N 0.315 123.043 122.820 -0.153 0.000 1.930 216 A HA -0.045 4.268 4.320 -0.012 0.000 0.217 216 A C 2.258 179.790 177.584 -0.087 0.000 1.175 216 A CA 1.754 53.730 52.037 -0.101 0.000 0.627 216 A CB -0.921 18.032 19.000 -0.078 0.000 0.815 216 A HN 0.565 nan 8.150 nan 0.000 0.443 217 G N -2.072 106.673 108.800 -0.091 0.000 2.920 217 G HA2 0.174 4.127 3.960 -0.012 0.000 0.208 217 G HA3 0.174 4.127 3.960 -0.012 0.000 0.208 217 G C 0.399 175.256 174.900 -0.073 0.000 1.159 217 G CA 0.737 45.794 45.100 -0.071 0.000 0.784 217 G HN 0.513 nan 8.290 nan 0.000 0.535 218 C N 1.859 121.105 119.300 -0.090 0.000 2.281 218 C HA 0.608 5.061 4.460 -0.012 0.000 0.323 218 C C -1.426 173.515 174.990 -0.082 0.000 1.270 218 C CA -2.173 56.794 59.018 -0.085 0.000 1.559 218 C CB 1.507 29.186 27.740 -0.101 0.000 2.239 218 C HN 0.178 nan 8.230 nan 0.000 0.488 219 P HA 0.046 nan 4.420 nan 0.000 0.245 219 P C 0.088 177.346 177.300 -0.071 0.000 1.212 219 P CA 0.803 63.865 63.100 -0.063 0.000 0.774 219 P CB -0.276 31.395 31.700 -0.048 0.000 0.999 220 V N -5.925 113.941 119.914 -0.079 0.000 3.141 220 V HA 0.731 4.844 4.120 -0.012 0.000 0.312 220 V C -3.096 172.925 176.094 -0.122 0.000 1.157 220 V CA -3.406 58.839 62.300 -0.092 0.000 1.041 220 V CB 1.235 33.020 31.823 -0.063 0.000 1.071 220 V HN -0.377 nan 8.190 nan 0.000 0.441 221 P HA 0.349 nan 4.420 nan 0.000 0.266 221 P C -0.707 176.534 177.300 -0.099 0.000 1.195 221 P CA 0.405 63.364 63.100 -0.234 0.000 0.768 221 P CB 0.239 31.622 31.700 -0.529 0.000 0.838 222 I N 2.724 123.256 120.570 -0.064 0.000 2.404 222 I HA 0.338 4.501 4.170 -0.012 0.000 0.293 222 I C -0.303 175.858 176.117 0.072 0.000 0.992 222 I CA -0.940 60.359 61.300 -0.002 0.000 1.149 222 I CB 1.987 39.963 38.000 -0.040 0.000 1.315 222 I HN -0.017 nan 8.210 nan 0.000 0.446 223 V N 6.507 126.470 119.914 0.082 0.000 2.628 223 V HA 0.478 4.591 4.120 -0.012 0.000 0.306 223 V C -0.150 175.961 176.094 0.029 0.000 1.045 223 V CA -0.673 61.676 62.300 0.081 0.000 0.905 223 V CB 2.313 34.188 31.823 0.085 0.000 0.997 223 V HN 0.570 nan 8.190 nan 0.000 0.436 224 I N 1.853 122.433 120.570 0.015 0.000 2.498 224 I HA 0.928 5.090 4.170 -0.012 0.000 0.301 224 I C 0.259 176.313 176.117 -0.105 0.000 0.984 224 I CA -0.359 60.915 61.300 -0.044 0.000 1.204 224 I CB 1.614 39.597 38.000 -0.030 0.000 1.362 224 I HN 0.604 nan 8.210 nan 0.000 0.471 225 A N 3.867 126.553 122.820 -0.223 0.000 2.302 225 A HA 0.612 4.924 4.320 -0.012 0.000 0.285 225 A C 1.243 178.810 177.584 -0.029 0.000 1.105 225 A CA -0.035 51.889 52.037 -0.189 0.000 0.816 225 A CB 0.672 19.408 19.000 -0.440 0.000 1.067 225 A HN 1.058 nan 8.150 nan 0.000 0.489 226 G N 0.697 109.518 108.800 0.035 0.000 2.422 226 G HA2 0.376 4.329 3.960 -0.012 0.000 0.218 226 G HA3 0.376 4.329 3.960 -0.012 0.000 0.218 226 G C 1.191 176.165 174.900 0.122 0.000 1.146 226 G CA 1.012 46.145 45.100 0.055 0.000 0.769 226 G HN 2.339 nan 8.290 nan 0.000 0.547 227 G N -0.020 108.914 108.800 0.224 0.000 2.750 227 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.228 227 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.228 227 G C 0.136 175.110 174.900 0.124 0.000 1.367 227 G CA 0.089 45.334 45.100 0.242 0.000 0.871 227 G HN 1.104 nan 8.290 nan 0.000 0.560 228 K N -0.162 120.292 120.400 0.090 0.000 2.397 228 K HA 0.451 4.764 4.320 -0.012 0.000 0.265 228 K C 0.484 177.088 176.600 0.006 0.000 0.982 228 K CA 0.170 56.484 56.287 0.045 0.000 0.931 228 K CB 0.459 32.982 32.500 0.038 0.000 0.943 228 K HN 0.579 nan 8.250 nan 0.000 0.501 229 K N 2.234 122.622 120.400 -0.020 0.000 2.472 229 K HA 0.036 4.349 4.320 -0.012 0.000 0.280 229 K C -0.968 175.616 176.600 -0.027 0.000 1.028 229 K CA 0.523 56.783 56.287 -0.044 0.000 1.045 229 K CB -0.106 32.365 32.500 -0.048 0.000 0.902 229 K HN 0.600 nan 8.250 nan 0.000 0.478 230 L N 6.173 127.374 121.223 -0.036 0.000 2.303 230 L HA 0.555 4.888 4.340 -0.012 0.000 0.266 230 L C -2.041 174.806 176.870 -0.040 0.000 1.011 230 L CA -2.841 51.980 54.840 -0.033 0.000 0.818 230 L CB 1.790 43.828 42.059 -0.034 0.000 1.326 230 L HN 0.562 nan 8.230 nan 0.000 0.435 231 P HA 0.040 nan 4.420 nan 0.000 0.265 231 P C -0.111 177.149 177.300 -0.066 0.000 1.193 231 P CA 0.022 63.103 63.100 -0.032 0.000 0.765 231 P CB 0.667 32.344 31.700 -0.037 0.000 0.823 232 E N 2.049 122.214 120.200 -0.057 0.000 2.136 232 E HA -0.259 4.084 4.350 -0.012 0.000 0.202 232 E C 1.893 178.415 176.600 -0.130 0.000 1.019 232 E CA 1.559 57.871 56.400 -0.147 0.000 0.819 232 E CB -0.299 29.184 29.700 -0.361 0.000 0.739 232 E HN 0.381 nan 8.360 nan 0.000 0.458 233 R N 0.425 120.803 120.500 -0.204 0.000 2.092 233 R HA -0.119 4.214 4.340 -0.012 0.000 0.231 233 R C 1.871 178.034 176.300 -0.228 0.000 1.119 233 R CA 1.384 57.247 56.100 -0.395 0.000 0.970 233 R CB 0.031 29.765 30.300 -0.944 0.000 0.864 233 R HN 0.236 nan 8.270 nan 0.000 0.440 234 E N -0.288 119.808 120.200 -0.174 0.000 2.106 234 E HA -0.138 4.205 4.350 -0.012 0.000 0.192 234 E C 1.889 178.432 176.600 -0.095 0.000 0.984 234 E CA 0.992 57.321 56.400 -0.118 0.000 0.806 234 E CB -0.023 29.626 29.700 -0.085 0.000 0.750 234 E HN 0.408 nan 8.360 nan 0.000 0.458 235 A N 1.215 123.979 122.820 -0.094 0.000 1.902 235 A HA -0.160 4.153 4.320 -0.012 0.000 0.217 235 A C 2.173 179.707 177.584 -0.083 0.000 1.181 235 A CA 1.029 53.014 52.037 -0.085 0.000 0.623 235 A CB -0.643 18.303 19.000 -0.090 0.000 0.818 235 A HN 0.138 nan 8.150 nan 0.000 0.443 236 L N -0.744 120.434 121.223 -0.075 0.000 2.131 236 L HA -0.177 4.156 4.340 -0.012 0.000 0.210 236 L C 2.684 179.548 176.870 -0.010 0.000 1.092 236 L CA 1.246 56.067 54.840 -0.031 0.000 0.759 236 L CB -0.539 41.521 42.059 0.002 0.000 0.903 236 L HN 0.376 nan 8.230 nan 0.000 0.435 237 E N 0.056 120.225 120.200 -0.052 0.000 2.051 237 E HA -0.265 4.078 4.350 -0.012 0.000 0.192 237 E C 2.142 178.705 176.600 -0.061 0.000 0.991 237 E CA 1.385 57.763 56.400 -0.037 0.000 0.799 237 E CB -0.168 29.483 29.700 -0.080 0.000 0.748 237 E HN 0.444 nan 8.360 nan 0.000 0.449 238 M N 0.136 119.645 119.600 -0.152 0.000 2.073 238 M HA -0.237 4.236 4.480 -0.012 0.000 0.258 238 M C 2.455 178.519 176.300 -0.393 0.000 1.070 238 M CA 1.714 56.809 55.300 -0.341 0.000 1.103 238 M CB -0.241 32.223 32.600 -0.226 0.000 1.321 238 M HN 0.191 nan 8.290 nan 0.000 0.405 239 C N -0.515 118.666 119.300 -0.199 0.000 2.393 239 C HA -0.234 4.219 4.460 -0.012 0.000 0.276 239 C C 2.246 177.151 174.990 -0.142 0.000 1.215 239 C CA 1.123 60.044 59.018 -0.162 0.000 1.743 239 C CB -1.729 25.965 27.740 -0.077 0.000 2.044 239 C HN 0.896 nan 8.230 nan 0.000 0.464 240 W N 1.257 122.444 121.300 -0.188 0.000 2.317 240 W HA -0.227 4.424 4.660 -0.016 0.000 0.318 240 W C 2.588 179.011 176.519 -0.160 0.000 1.227 240 W CA 1.894 59.157 57.345 -0.138 0.000 1.269 240 W CB -0.363 29.038 29.460 -0.098 0.000 1.155 240 W HN 0.320 nan 8.180 nan 0.000 0.484 241 Q N 0.142 119.958 119.800 0.026 0.000 2.030 241 Q HA -0.211 4.122 4.340 -0.012 0.000 0.204 241 Q C 2.395 178.217 176.000 -0.296 0.000 0.986 241 Q CA 2.117 57.845 55.803 -0.125 0.000 0.843 241 Q CB -1.593 27.003 28.738 -0.237 0.000 0.904 241 Q HN 0.446 nan 8.270 nan 0.000 0.420 242 A N 1.362 123.874 122.820 -0.513 0.000 1.873 242 A HA -0.199 4.114 4.320 -0.012 0.000 0.218 242 A C 2.110 179.642 177.584 -0.087 0.000 1.193 242 A CA 1.615 53.457 52.037 -0.324 0.000 0.629 242 A CB -0.643 18.101 19.000 -0.426 0.000 0.826 242 A HN 0.288 nan 8.150 nan 0.000 0.447 243 I N 0.247 120.687 120.570 -0.216 0.000 2.179 243 I HA -0.220 3.943 4.170 -0.012 0.000 0.242 243 I C 2.180 178.124 176.117 -0.290 0.000 1.088 243 I CA 2.177 63.344 61.300 -0.223 0.000 1.357 243 I CB -1.615 36.212 38.000 -0.289 0.000 1.051 243 I HN 0.434 nan 8.210 nan 0.000 0.409 244 D N 0.692 120.777 120.400 -0.525 0.000 2.149 244 D HA -0.227 4.406 4.640 -0.012 0.000 0.198 244 D C 1.968 178.136 176.300 -0.220 0.000 0.990 244 D CA 1.259 54.922 54.000 -0.561 0.000 0.839 244 D CB 0.040 40.196 40.800 -1.074 0.000 0.948 244 D HN 0.384 nan 8.370 nan 0.000 0.460 245 Q N -1.432 118.329 119.800 -0.065 0.000 2.365 245 Q HA 0.265 4.598 4.340 -0.012 0.000 0.203 245 Q C 0.962 177.022 176.000 0.100 0.000 0.929 245 Q CA 0.447 56.313 55.803 0.105 0.000 0.948 245 Q CB 0.831 29.770 28.738 0.335 0.000 1.043 245 Q HN 0.399 nan 8.270 nan 0.000 0.505 246 G N 0.040 108.861 108.800 0.034 0.000 2.184 246 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.206 246 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.206 246 G C 0.233 175.140 174.900 0.011 0.000 0.995 246 G CA -0.278 44.816 45.100 -0.010 0.000 0.651 246 G HN 0.484 nan 8.290 nan 0.000 0.511 247 A N 0.405 123.302 122.820 0.128 0.000 2.531 247 A HA 0.615 4.928 4.320 -0.012 0.000 0.236 247 A C 1.453 179.051 177.584 0.024 0.000 1.062 247 A CA 1.297 53.412 52.037 0.129 0.000 0.760 247 A CB 0.379 19.518 19.000 0.232 0.000 0.995 247 A HN 0.973 nan 8.150 nan 0.000 0.501 248 S N 0.497 116.210 115.700 0.022 0.000 2.593 248 S HA 0.437 4.900 4.470 -0.012 0.000 0.217 248 S C 0.766 175.454 174.600 0.146 0.000 0.966 248 S CA 0.589 58.804 58.200 0.025 0.000 0.914 248 S CB -0.269 62.868 63.200 -0.105 0.000 0.776 248 S HN 1.616 nan 8.310 nan 0.000 0.523 249 G N 0.481 109.334 108.800 0.089 0.000 2.320 249 G HA2 0.394 4.346 3.960 -0.012 0.000 0.297 249 G HA3 0.394 4.346 3.960 -0.012 0.000 0.297 249 G C -1.552 173.349 174.900 0.003 0.000 1.344 249 G CA -0.184 44.937 45.100 0.035 0.000 0.851 249 G HN 0.581 nan 8.290 nan 0.000 0.567 250 V N -2.311 117.582 119.914 -0.034 0.000 2.914 250 V HA 0.904 5.017 4.120 -0.012 0.000 0.314 250 V C -1.496 174.587 176.094 -0.019 0.000 1.084 250 V CA -0.724 61.556 62.300 -0.034 0.000 0.963 250 V CB 2.319 34.109 31.823 -0.056 0.000 1.025 250 V HN 0.881 nan 8.190 nan 0.000 0.432 251 D N 3.710 124.103 120.400 -0.012 0.000 2.378 251 D HA 0.424 5.057 4.640 -0.012 0.000 0.265 251 D C -0.557 175.767 176.300 0.041 0.000 1.229 251 D CA -0.244 53.765 54.000 0.015 0.000 0.914 251 D CB 1.044 41.843 40.800 -0.002 0.000 1.140 251 D HN 0.707 nan 8.370 nan 0.000 0.516 252 M N 1.390 121.023 119.600 0.055 0.000 2.274 252 M HA 0.504 4.977 4.480 -0.012 0.000 0.344 252 M C 1.148 177.526 176.300 0.129 0.000 1.161 252 M CA -0.032 55.301 55.300 0.055 0.000 1.126 252 M CB 1.962 34.566 32.600 0.006 0.000 1.522 252 M HN 0.419 nan 8.290 nan 0.000 0.461 253 G N 1.039 109.889 108.800 0.084 0.000 2.443 253 G HA2 0.152 4.105 3.960 -0.012 0.000 0.188 253 G HA3 0.152 4.105 3.960 -0.012 0.000 0.188 253 G C 1.110 175.489 174.900 -0.869 0.000 1.654 253 G CA -0.193 44.958 45.100 0.084 0.000 0.685 253 G HN 0.654 nan 8.290 nan 0.000 0.694 254 R N 0.761 120.743 120.500 -0.863 0.000 2.096 254 R HA -0.067 4.266 4.340 -0.012 0.000 0.240 254 R C 2.140 178.071 176.300 -0.616 0.000 1.139 254 R CA 1.459 56.948 56.100 -1.019 0.000 0.952 254 R CB -0.390 29.686 30.300 -0.373 0.000 0.854 254 R HN 0.236 nan 8.270 nan 0.000 0.436 255 N N 0.457 118.964 118.700 -0.321 0.000 2.513 255 N HA -0.132 4.601 4.740 -0.012 0.000 0.187 255 N C 1.557 176.963 175.510 -0.173 0.000 1.056 255 N CA 1.131 54.066 53.050 -0.192 0.000 0.907 255 N CB 0.090 38.508 38.487 -0.115 0.000 0.954 255 N HN 0.334 nan 8.380 nan 0.000 0.445 256 I N -0.696 119.742 120.570 -0.220 0.000 3.132 256 I HA -0.071 4.092 4.170 -0.012 0.000 0.255 256 I C 1.552 177.640 176.117 -0.047 0.000 1.118 256 I CA 0.156 61.403 61.300 -0.087 0.000 1.463 256 I CB -0.156 37.849 38.000 0.009 0.000 1.356 256 I HN -0.077 nan 8.210 nan 0.000 0.463 257 F N 0.612 120.566 119.950 0.006 0.000 2.661 257 F HA 0.107 4.627 4.527 -0.012 0.000 0.298 257 F C 1.921 177.699 175.800 -0.035 0.000 1.137 257 F CA 0.528 58.513 58.000 -0.025 0.000 1.454 257 F CB -1.014 37.962 39.000 -0.040 0.000 1.103 257 F HN 0.024 nan 8.300 nan 0.000 0.577 258 Q N 0.474 120.238 119.800 -0.061 0.000 2.319 258 Q HA 0.129 4.462 4.340 -0.012 0.000 0.202 258 Q C 0.879 176.868 176.000 -0.018 0.000 0.896 258 Q CA -0.025 55.776 55.803 -0.003 0.000 0.942 258 Q CB 0.319 29.011 28.738 -0.076 0.000 1.083 258 Q HN 0.414 nan 8.270 nan 0.000 0.510 259 S N 0.215 115.903 115.700 -0.020 0.000 2.593 259 S HA -0.004 4.459 4.470 -0.012 0.000 0.269 259 S C 0.592 175.193 174.600 0.000 0.000 1.334 259 S CA -0.480 57.730 58.200 0.017 0.000 1.015 259 S CB 0.781 64.010 63.200 0.050 0.000 0.912 259 S HN 0.108 nan 8.310 nan 0.000 0.541 260 D N 0.554 120.941 120.400 -0.023 0.000 2.277 260 D HA 0.033 4.666 4.640 -0.012 0.000 0.208 260 D C 0.043 176.004 176.300 -0.565 0.000 0.962 260 D CA 0.989 54.826 54.000 -0.272 0.000 0.865 260 D CB -0.044 40.562 40.800 -0.323 0.000 0.939 260 D HN 0.617 nan 8.370 nan 0.000 0.510 261 H N -0.242 118.891 119.070 0.105 0.000 2.380 261 H HA 0.159 4.710 4.556 -0.009 0.000 0.231 261 H C -1.708 173.691 175.328 0.119 0.000 1.415 261 H CA -1.242 54.850 56.048 0.073 0.000 1.433 261 H CB 1.623 31.378 29.762 -0.010 0.000 1.544 261 H HN 0.027 nan 8.280 nan 0.000 0.503 262 P HA -0.143 nan 4.420 nan 0.000 0.215 262 P C 1.648 178.988 177.300 0.065 0.000 1.153 262 P CA 0.652 63.805 63.100 0.089 0.000 0.853 262 P CB 0.534 32.267 31.700 0.054 0.000 0.788 263 V N 0.584 120.506 119.914 0.015 0.000 2.427 263 V HA -0.193 3.920 4.120 -0.012 0.000 0.248 263 V C 2.815 178.856 176.094 -0.088 0.000 1.051 263 V CA 2.092 64.320 62.300 -0.120 0.000 1.048 263 V CB -1.636 30.071 31.823 -0.192 0.000 0.666 263 V HN 0.109 nan 8.190 nan 0.000 0.456 264 A N -0.501 122.339 122.820 0.033 0.000 1.898 264 A HA -0.224 4.089 4.320 -0.012 0.000 0.216 264 A C 2.144 179.876 177.584 0.247 0.000 1.181 264 A CA 2.130 54.218 52.037 0.085 0.000 0.620 264 A CB -0.532 18.461 19.000 -0.012 0.000 0.819 264 A HN 0.443 nan 8.150 nan 0.000 0.442 265 M N -0.207 119.577 119.600 0.307 0.000 2.108 265 M HA -0.107 4.366 4.480 -0.012 0.000 0.261 265 M C 2.039 178.383 176.300 0.073 0.000 1.066 265 M CA 1.814 57.200 55.300 0.144 0.000 1.107 265 M CB -0.714 31.915 32.600 0.049 0.000 1.356 265 M HN 0.433 nan 8.290 nan 0.000 0.406 266 M N -0.721 118.917 119.600 0.063 0.000 2.117 266 M HA -0.231 4.242 4.480 -0.012 0.000 0.262 266 M C 2.011 178.354 176.300 0.071 0.000 1.065 266 M CA 1.692 57.029 55.300 0.062 0.000 1.114 266 M CB -0.487 32.156 32.600 0.071 0.000 1.361 266 M HN 0.193 nan 8.290 nan 0.000 0.408 267 K N 0.436 120.865 120.400 0.049 0.000 2.097 267 K HA -0.094 4.219 4.320 -0.012 0.000 0.206 267 K C 2.137 178.799 176.600 0.102 0.000 1.049 267 K CA 1.438 57.769 56.287 0.072 0.000 0.933 267 K CB -0.298 32.221 32.500 0.032 0.000 0.717 267 K HN 0.295 nan 8.250 nan 0.000 0.442 268 A N 1.098 123.981 122.820 0.105 0.000 1.877 268 A HA -0.130 4.183 4.320 -0.012 0.000 0.216 268 A C 2.399 180.035 177.584 0.087 0.000 1.186 268 A CA 1.470 53.572 52.037 0.108 0.000 0.620 268 A CB -0.760 18.310 19.000 0.116 0.000 0.822 268 A HN 0.066 nan 8.150 nan 0.000 0.443 269 V N 0.203 120.153 119.914 0.059 0.000 2.332 269 V HA -0.335 3.778 4.120 -0.012 0.000 0.248 269 V C 2.672 178.787 176.094 0.035 0.000 1.055 269 V CA 2.260 64.580 62.300 0.033 0.000 1.038 269 V CB -0.935 30.898 31.823 0.016 0.000 0.651 269 V HN 0.613 nan 8.190 nan 0.000 0.450 270 Q N -0.463 119.384 119.800 0.077 0.000 2.096 270 Q HA -0.210 4.123 4.340 -0.012 0.000 0.204 270 Q C 2.459 178.519 176.000 0.101 0.000 0.982 270 Q CA 1.814 57.682 55.803 0.109 0.000 0.850 270 Q CB -0.375 28.472 28.738 0.182 0.000 0.901 270 Q HN 0.697 nan 8.270 nan 0.000 0.422 271 A N 0.369 123.290 122.820 0.168 0.000 1.877 271 A HA -0.138 4.175 4.320 -0.012 0.000 0.216 271 A C 2.340 180.018 177.584 0.156 0.000 1.186 271 A CA 1.387 53.569 52.037 0.241 0.000 0.620 271 A CB -0.707 18.418 19.000 0.208 0.000 0.822 271 A HN 0.210 nan 8.150 nan 0.000 0.443 272 V N -0.554 119.425 119.914 0.108 0.000 2.343 272 V HA -0.221 3.892 4.120 -0.012 0.000 0.247 272 V C 2.529 178.609 176.094 -0.024 0.000 1.051 272 V CA 2.061 64.418 62.300 0.095 0.000 1.036 272 V CB -0.672 31.212 31.823 0.100 0.000 0.654 272 V HN 0.371 nan 8.190 nan 0.000 0.451 273 V N -0.995 118.855 119.914 -0.107 0.000 2.346 273 V HA -0.136 3.977 4.120 -0.012 0.000 0.244 273 V C 2.295 178.188 176.094 -0.335 0.000 1.037 273 V CA 1.734 63.881 62.300 -0.255 0.000 1.029 273 V CB -0.644 30.971 31.823 -0.345 0.000 0.663 273 V HN 0.585 nan 8.190 nan 0.000 0.454 274 H N -1.249 117.695 119.070 -0.211 0.000 2.486 274 H HA 0.151 4.699 4.556 -0.014 0.000 0.287 274 H C 1.323 176.453 175.328 -0.330 0.000 1.010 274 H CA 1.040 56.873 56.048 -0.358 0.000 1.324 274 H CB 0.263 29.662 29.762 -0.604 0.000 1.446 274 H HN 0.486 nan 8.280 nan 0.000 0.537 275 H N 0.413 119.566 119.070 0.138 0.000 2.528 275 H HA 0.145 4.701 4.556 0.000 0.000 0.282 275 H C 0.305 175.682 175.328 0.082 0.000 1.097 275 H CA -0.366 55.742 56.048 0.100 0.000 1.121 275 H CB 0.284 30.104 29.762 0.097 0.000 1.590 275 H HN 0.177 nan 8.280 nan 0.000 0.553 276 N N 1.457 120.241 118.700 0.140 0.000 2.681 276 N HA -0.176 4.557 4.740 -0.012 0.000 0.250 276 N C -0.057 175.572 175.510 0.198 0.000 1.133 276 N CA 0.734 53.861 53.050 0.128 0.000 0.732 276 N CB -0.511 38.041 38.487 0.108 0.000 1.107 276 N HN 0.468 nan 8.380 nan 0.000 0.559 277 E N 0.691 121.017 120.200 0.210 0.000 2.415 277 E HA 0.054 4.397 4.350 -0.012 0.000 0.262 277 E C 0.926 177.703 176.600 0.294 0.000 1.038 277 E CA 0.239 56.764 56.400 0.208 0.000 0.921 277 E CB 0.533 30.340 29.700 0.178 0.000 0.950 277 E HN 0.382 nan 8.360 nan 0.000 0.438 278 T N -1.167 113.498 114.554 0.184 0.000 2.868 278 T HA 0.345 4.688 4.350 -0.012 0.000 0.292 278 T C 1.345 176.020 174.700 -0.042 0.000 1.028 278 T CA -0.190 61.920 62.100 0.017 0.000 1.059 278 T CB 1.254 70.059 68.868 -0.104 0.000 0.991 278 T HN 0.391 nan 8.240 nan 0.000 0.531 279 A N 1.516 124.153 122.820 -0.305 0.000 1.917 279 A HA -0.155 4.158 4.320 -0.012 0.000 0.219 279 A C 2.058 179.614 177.584 -0.048 0.000 1.182 279 A CA 1.992 53.942 52.037 -0.145 0.000 0.633 279 A CB -1.022 17.819 19.000 -0.266 0.000 0.819 279 A HN 0.924 nan 8.150 nan 0.000 0.448 280 D N -0.759 119.590 120.400 -0.085 0.000 2.084 280 D HA -0.106 4.527 4.640 -0.012 0.000 0.196 280 D C 2.227 178.569 176.300 0.070 0.000 0.985 280 D CA 0.921 54.921 54.000 0.000 0.000 0.826 280 D CB -0.371 40.405 40.800 -0.041 0.000 0.978 280 D HN 0.239 nan 8.370 nan 0.000 0.456 281 R N 0.887 121.410 120.500 0.039 0.000 2.103 281 R HA -0.088 4.245 4.340 -0.012 0.000 0.242 281 R C 2.212 178.563 176.300 0.085 0.000 1.142 281 R CA 1.153 57.287 56.100 0.056 0.000 0.960 281 R CB -0.857 29.473 30.300 0.051 0.000 0.858 281 R HN 0.154 nan 8.270 nan 0.000 0.439 282 A N 0.329 123.212 122.820 0.104 0.000 1.883 282 A HA -0.232 4.081 4.320 -0.012 0.000 0.217 282 A C 2.100 179.782 177.584 0.164 0.000 1.186 282 A CA 1.430 53.542 52.037 0.126 0.000 0.624 282 A CB -0.862 18.215 19.000 0.129 0.000 0.822 282 A HN 0.407 nan 8.150 nan 0.000 0.444 283 Y N 0.802 121.130 120.300 0.047 0.000 2.274 283 Y HA -0.178 4.367 4.550 -0.009 0.000 0.290 283 Y C 2.217 178.195 175.900 0.129 0.000 1.145 283 Y CA 2.094 60.246 58.100 0.087 0.000 1.203 283 Y CB -0.242 38.238 38.460 0.033 0.000 0.984 283 Y HN 0.513 nan 8.280 nan 0.000 0.533 284 E N -0.487 119.749 120.200 0.061 0.000 2.107 284 E HA -0.182 4.161 4.350 -0.012 0.000 0.191 284 E C 2.207 178.768 176.600 -0.066 0.000 0.982 284 E CA 0.820 57.197 56.400 -0.037 0.000 0.809 284 E CB -0.286 29.422 29.700 0.014 0.000 0.756 284 E HN 0.336 nan 8.360 nan 0.000 0.459 285 L N 0.655 121.877 121.223 -0.002 0.000 2.042 285 L HA -0.224 4.109 4.340 -0.012 0.000 0.210 285 L C 2.312 179.171 176.870 -0.019 0.000 1.076 285 L CA 1.862 56.703 54.840 0.001 0.000 0.749 285 L CB -0.619 41.470 42.059 0.049 0.000 0.893 285 L HN 0.253 nan 8.230 nan 0.000 0.432 286 Y N 0.622 120.836 120.300 -0.143 0.000 2.128 286 Y HA -0.261 4.281 4.550 -0.013 0.000 0.284 286 Y C 2.502 178.236 175.900 -0.276 0.000 1.154 286 Y CA 1.844 59.830 58.100 -0.191 0.000 1.149 286 Y CB -0.510 37.824 38.460 -0.211 0.000 0.976 286 Y HN 0.134 nan 8.280 nan 0.000 0.505 287 L N 0.066 120.997 121.223 -0.487 0.000 2.191 287 L HA -0.185 4.148 4.340 -0.012 0.000 0.212 287 L C 2.350 178.976 176.870 -0.406 0.000 1.103 287 L CA 1.460 55.964 54.840 -0.560 0.000 0.769 287 L CB -0.751 41.062 42.059 -0.409 0.000 0.908 287 L HN 0.354 nan 8.230 nan 0.000 0.438 288 S N -1.602 113.932 115.700 -0.277 0.000 2.660 288 S HA 0.050 4.513 4.470 -0.012 0.000 0.228 288 S C 0.369 174.841 174.600 -0.214 0.000 0.966 288 S CA 0.161 58.240 58.200 -0.202 0.000 0.940 288 S CB -0.184 62.941 63.200 -0.124 0.000 0.773 288 S HN 0.400 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.013 120.200 -0.311 0.000 2.725 289 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 289 E CA 0.000 56.222 56.400 -0.296 0.000 0.976 289 E CB 0.000 29.585 29.700 -0.191 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440