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 1ens_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNXXXXXX XYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SXXXXXGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.646 121.039 120.400 -0.010 0.000 2.377 2 D HA 0.529 5.184 4.640 0.025 0.000 0.245 2 D C -0.386 175.919 176.300 0.009 0.000 1.196 2 D CA 0.568 54.559 54.000 -0.014 0.000 0.962 2 D CB 0.828 41.595 40.800 -0.055 0.000 1.127 2 D HN 0.379 nan 8.370 nan 0.000 0.471 3 T N 1.326 115.893 114.554 0.021 0.000 2.770 3 T HA 0.458 4.822 4.350 0.025 0.000 0.283 3 T C -0.147 174.580 174.700 0.044 0.000 0.988 3 T CA -0.563 61.567 62.100 0.050 0.000 0.957 3 T CB 0.574 69.483 68.868 0.068 0.000 0.930 3 T HN 0.108 nan 8.240 nan 0.000 0.443 4 I N 3.610 124.215 120.570 0.059 0.000 2.545 4 I HA 0.536 4.721 4.170 0.025 0.000 0.292 4 I C -0.550 175.639 176.117 0.120 0.000 1.040 4 I CA -0.937 60.389 61.300 0.044 0.000 1.068 4 I CB 2.076 39.994 38.000 -0.136 0.000 1.251 4 I HN 0.304 nan 8.210 nan 0.000 0.424 5 V N 4.550 124.527 119.914 0.105 0.000 2.531 5 V HA 0.894 5.029 4.120 0.025 0.000 0.301 5 V C -0.190 175.981 176.094 0.128 0.000 1.034 5 V CA -0.438 61.944 62.300 0.137 0.000 0.865 5 V CB 1.878 33.774 31.823 0.122 0.000 0.995 5 V HN 0.938 nan 8.190 nan 0.000 0.424 6 A N 4.001 126.929 122.820 0.181 0.000 2.574 6 A HA 0.856 5.191 4.320 0.025 0.000 0.297 6 A C -1.520 176.196 177.584 0.220 0.000 1.062 6 A CA -0.530 51.617 52.037 0.183 0.000 0.686 6 A CB 2.116 21.208 19.000 0.152 0.000 1.285 6 A HN 0.629 nan 8.150 nan 0.000 0.403 7 V N 2.469 122.541 119.914 0.262 0.000 2.328 7 V HA 0.507 4.642 4.120 0.025 0.000 0.278 7 V C -0.308 175.877 176.094 0.152 0.000 1.021 7 V CA -0.250 62.185 62.300 0.225 0.000 0.838 7 V CB 0.906 32.899 31.823 0.283 0.000 0.999 7 V HN 1.024 nan 8.190 nan 0.000 0.447 8 E N 5.643 125.896 120.200 0.088 0.000 2.207 8 E HA 0.755 5.120 4.350 0.025 0.000 0.270 8 E C -1.195 175.339 176.600 -0.109 0.000 0.927 8 E CA -0.820 55.588 56.400 0.014 0.000 0.799 8 E CB 1.995 31.730 29.700 0.058 0.000 1.172 8 E HN 0.483 nan 8.360 nan 0.000 0.404 9 L N 2.560 123.648 121.223 -0.226 0.000 2.318 9 L HA 0.520 4.874 4.340 0.025 0.000 0.277 9 L C -1.095 175.672 176.870 -0.172 0.000 1.008 9 L CA -0.798 53.759 54.840 -0.471 0.000 0.846 9 L CB 0.645 42.172 42.059 -0.887 0.000 1.220 9 L HN 0.734 nan 8.230 nan 0.000 0.423 10 D N 0.123 120.429 120.400 -0.155 0.000 2.732 10 D HA 0.342 4.997 4.640 0.025 0.000 0.229 10 D C 0.386 176.742 176.300 0.094 0.000 1.152 10 D CA -0.569 53.462 54.000 0.052 0.000 0.854 10 D CB 2.064 42.935 40.800 0.120 0.000 1.590 10 D HN 0.341 nan 8.370 nan 0.000 0.468 11 T N -1.545 113.142 114.554 0.222 0.000 3.092 11 T HA 0.193 4.558 4.350 0.025 0.000 0.258 11 T C 0.176 174.953 174.700 0.129 0.000 1.031 11 T CA -0.268 61.927 62.100 0.158 0.000 0.925 11 T CB -0.734 68.153 68.868 0.031 0.000 1.036 11 T HN 0.325 nan 8.240 nan 0.000 0.544 12 Y N 2.625 123.007 120.300 0.136 0.000 2.457 12 Y HA 0.316 4.881 4.550 0.025 0.000 0.341 12 Y C -0.867 175.116 175.900 0.137 0.000 1.240 12 Y CA -1.704 56.473 58.100 0.128 0.000 1.437 12 Y CB 0.086 38.612 38.460 0.111 0.000 1.328 12 Y HN 0.064 nan 8.280 nan 0.000 0.588 13 P HA 0.147 nan 4.420 nan 0.000 0.209 13 P C -0.225 177.129 177.300 0.091 0.000 1.201 13 P CA 1.350 64.494 63.100 0.072 0.000 0.911 13 P CB 0.288 32.004 31.700 0.028 0.000 0.758 23 P HA 0.190 nan 4.420 nan 0.000 0.268 23 P C -0.397 177.156 177.300 0.422 0.000 1.204 23 P CA 1.010 64.272 63.100 0.270 0.000 0.768 23 P CB 0.344 32.066 31.700 0.037 0.000 0.842 24 H N 1.321 120.651 119.070 0.433 0.000 3.017 24 H HA 0.532 5.103 4.556 0.025 0.000 0.346 24 H C -1.460 174.009 175.328 0.235 0.000 1.286 24 H CA -1.043 55.211 56.048 0.342 0.000 1.120 24 H CB 0.999 30.885 29.762 0.207 0.000 1.860 24 H HN 0.299 nan 8.280 nan 0.000 0.542 25 I N 0.712 121.411 120.570 0.215 0.000 2.460 25 I HA 0.657 4.841 4.170 0.025 0.000 0.298 25 I C -0.429 175.790 176.117 0.171 0.000 0.989 25 I CA -0.317 60.977 61.300 -0.009 0.000 1.173 25 I CB 1.525 39.463 38.000 -0.103 0.000 1.338 25 I HN 0.877 nan 8.210 nan 0.000 0.456 26 G N 6.787 115.666 108.800 0.132 0.000 2.704 26 G HA2 0.571 4.546 3.960 0.025 0.000 0.293 26 G HA3 0.571 4.546 3.960 0.025 0.000 0.293 26 G C -1.740 173.222 174.900 0.103 0.000 1.421 26 G CA -0.592 44.600 45.100 0.154 0.000 0.870 26 G HN 0.539 nan 8.290 nan 0.000 0.492 27 I N 1.271 121.876 120.570 0.060 0.000 2.339 27 I HA 0.292 4.477 4.170 0.025 0.000 0.290 27 I C -1.043 175.076 176.117 0.003 0.000 0.994 27 I CA -0.663 60.673 61.300 0.060 0.000 1.191 27 I CB 1.889 39.929 38.000 0.066 0.000 1.343 27 I HN 0.190 nan 8.210 nan 0.000 0.458 28 D N 7.835 128.285 120.400 0.083 0.000 2.381 28 D HA 0.395 5.050 4.640 0.025 0.000 0.235 28 D C -0.412 175.967 176.300 0.130 0.000 1.068 28 D CA -0.173 53.877 54.000 0.083 0.000 0.832 28 D CB 2.110 43.034 40.800 0.207 0.000 1.101 28 D HN 0.147 nan 8.370 nan 0.000 0.515 29 I N 2.816 123.429 120.570 0.073 0.000 2.388 29 I HA 0.135 4.320 4.170 0.025 0.000 0.281 29 I C 1.042 177.235 176.117 0.126 0.000 1.046 29 I CA -0.345 61.031 61.300 0.127 0.000 1.187 29 I CB 0.572 38.662 38.000 0.150 0.000 1.351 29 I HN 0.436 nan 8.210 nan 0.000 0.472 30 K N 1.738 122.254 120.400 0.194 0.000 3.529 30 K HA -0.204 4.131 4.320 0.025 0.000 0.313 30 K C 0.347 177.073 176.600 0.210 0.000 1.316 30 K CA 1.317 57.733 56.287 0.214 0.000 0.988 30 K CB -0.830 31.750 32.500 0.133 0.000 1.252 30 K HN 0.717 nan 8.250 nan 0.000 0.438 31 S N -0.923 114.807 115.700 0.050 0.000 2.550 31 S HA 0.370 4.855 4.470 0.025 0.000 0.270 31 S C 0.266 174.371 174.600 -0.825 0.000 1.145 31 S CA -0.342 57.660 58.200 -0.330 0.000 0.852 31 S CB 2.411 65.510 63.200 -0.168 0.000 1.119 31 S HN 0.018 nan 8.310 nan 0.000 0.465 32 V N 2.495 121.643 119.914 -1.276 0.000 2.970 32 V HA 0.181 4.316 4.120 0.025 0.000 0.260 32 V C 1.001 176.849 176.094 -0.411 0.000 1.100 32 V CA 1.059 62.753 62.300 -1.010 0.000 1.122 32 V CB -0.631 30.725 31.823 -0.778 0.000 0.721 32 V HN 0.741 nan 8.190 nan 0.000 0.483 33 R N 2.042 122.349 120.500 -0.322 0.000 2.878 33 R HA 0.212 4.567 4.340 0.025 0.000 0.239 33 R C 0.396 176.598 176.300 -0.163 0.000 1.515 33 R CA 0.123 56.111 56.100 -0.186 0.000 1.210 33 R CB -0.595 29.618 30.300 -0.145 0.000 1.209 33 R HN 0.480 nan 8.270 nan 0.000 0.610 34 S N 2.617 118.236 115.700 -0.135 0.000 2.571 34 S HA -0.057 4.427 4.470 0.025 0.000 0.298 34 S C 1.318 175.822 174.600 -0.159 0.000 1.280 34 S CA 0.049 58.180 58.200 -0.115 0.000 1.052 34 S CB 0.675 63.843 63.200 -0.053 0.000 0.799 34 S HN 0.292 nan 8.310 nan 0.000 0.501 35 K N 1.116 121.363 120.400 -0.254 0.000 2.296 35 K HA 0.160 4.494 4.320 0.025 0.000 0.200 35 K C 0.439 176.819 176.600 -0.366 0.000 1.048 35 K CA 0.850 56.885 56.287 -0.420 0.000 0.966 35 K CB -0.092 31.845 32.500 -0.939 0.000 0.754 35 K HN 0.548 nan 8.250 nan 0.000 0.466 36 K N -0.112 120.141 120.400 -0.245 0.000 2.572 36 K HA 0.188 4.523 4.320 0.025 0.000 0.263 36 K C -1.572 175.013 176.600 -0.024 0.000 0.932 36 K CA -0.260 55.970 56.287 -0.095 0.000 0.838 36 K CB 1.327 33.803 32.500 -0.039 0.000 1.366 36 K HN 0.014 nan 8.250 nan 0.000 0.425 37 T N -0.017 114.543 114.554 0.010 0.000 2.883 37 T HA 0.934 5.299 4.350 0.025 0.000 0.296 37 T C -1.069 173.684 174.700 0.087 0.000 1.117 37 T CA -0.770 61.365 62.100 0.058 0.000 1.006 37 T CB 1.801 70.653 68.868 -0.027 0.000 1.191 37 T HN 0.700 nan 8.240 nan 0.000 0.508 38 A N 1.159 124.068 122.820 0.149 0.000 2.475 38 A HA 0.753 5.087 4.320 0.025 0.000 0.301 38 A C -0.362 177.359 177.584 0.228 0.000 1.059 38 A CA -1.059 51.071 52.037 0.154 0.000 0.710 38 A CB 1.522 20.604 19.000 0.137 0.000 1.288 38 A HN 1.033 nan 8.150 nan 0.000 0.408 39 K N 0.952 121.469 120.400 0.195 0.000 2.484 39 K HA 0.117 4.451 4.320 0.025 0.000 0.280 39 K C -1.198 175.589 176.600 0.311 0.000 1.013 39 K CA 0.285 56.703 56.287 0.218 0.000 1.029 39 K CB 0.344 32.922 32.500 0.131 0.000 0.902 39 K HN 0.621 nan 8.250 nan 0.000 0.481 40 W N 4.906 126.273 121.300 0.111 0.000 2.656 40 W HA 0.333 5.008 4.660 0.025 0.000 0.327 40 W C -1.184 175.384 176.519 0.083 0.000 1.041 40 W CA -1.073 56.337 57.345 0.108 0.000 1.229 40 W CB 1.108 30.635 29.460 0.112 0.000 1.397 40 W HN 0.476 nan 8.180 nan 0.000 0.479 41 N N 6.697 125.254 118.700 -0.238 0.000 2.801 41 N HA 0.076 4.831 4.740 0.025 0.000 0.235 41 N C -0.030 174.990 175.510 -0.817 0.000 1.069 41 N CA -0.343 52.463 53.050 -0.406 0.000 0.946 41 N CB 0.688 39.077 38.487 -0.163 0.000 1.212 41 N HN 0.373 nan 8.380 nan 0.000 0.509 42 M N 1.756 120.626 119.600 -1.217 0.000 2.474 42 M HA -0.027 4.468 4.480 0.025 0.000 0.352 42 M C -0.188 175.719 176.300 -0.654 0.000 1.690 42 M CA 0.647 55.175 55.300 -1.288 0.000 1.112 42 M CB -0.384 31.588 32.600 -1.046 0.000 2.062 42 M HN 0.316 nan 8.290 nan 0.000 0.461 43 Q N 4.079 123.472 119.800 -0.677 0.000 2.421 43 Q HA 0.195 4.549 4.340 0.025 0.000 0.242 43 Q C -0.193 175.588 176.000 -0.365 0.000 1.024 43 Q CA -0.434 54.958 55.803 -0.686 0.000 0.891 43 Q CB 0.604 28.618 28.738 -1.206 0.000 1.222 43 Q HN 0.557 nan 8.270 nan 0.000 0.483 44 N N 1.016 119.575 118.700 -0.235 0.000 2.412 44 N HA -0.074 4.681 4.740 0.025 0.000 0.258 44 N C 0.975 176.424 175.510 -0.103 0.000 1.236 44 N CA 1.814 54.790 53.050 -0.124 0.000 0.882 44 N CB 0.721 39.140 38.487 -0.112 0.000 1.066 44 N HN 0.899 nan 8.380 nan 0.000 0.465 45 G N 2.382 111.156 108.800 -0.043 0.000 2.189 45 G HA2 -0.259 3.716 3.960 0.025 0.000 0.267 45 G HA3 -0.259 3.716 3.960 0.025 0.000 0.267 45 G C -0.052 174.831 174.900 -0.029 0.000 0.975 45 G CA 0.435 45.517 45.100 -0.029 0.000 0.644 45 G HN 0.605 nan 8.290 nan 0.000 0.537 46 K N 0.505 120.875 120.400 -0.051 0.000 2.159 46 K HA 0.556 4.891 4.320 0.025 0.000 0.266 46 K C 0.310 176.966 176.600 0.094 0.000 0.975 46 K CA -0.760 55.516 56.287 -0.019 0.000 0.865 46 K CB 2.551 34.962 32.500 -0.149 0.000 1.087 46 K HN 0.041 nan 8.250 nan 0.000 0.446 47 V N 2.453 122.393 119.914 0.042 0.000 2.479 47 V HA 0.135 4.270 4.120 0.025 0.000 0.281 47 V C 0.961 176.933 176.094 -0.203 0.000 1.031 47 V CA -0.014 62.238 62.300 -0.080 0.000 1.038 47 V CB 0.674 32.463 31.823 -0.057 0.000 0.981 47 V HN 0.894 nan 8.190 nan 0.000 0.478 48 G N 3.438 111.748 108.800 -0.817 0.000 2.509 48 G HA2 0.652 4.627 3.960 0.025 0.000 0.328 48 G HA3 0.652 4.627 3.960 0.025 0.000 0.328 48 G C -0.643 173.687 174.900 -0.950 0.000 1.194 48 G CA -0.444 43.829 45.100 -1.379 0.000 0.967 48 G HN 0.577 nan 8.290 nan 0.000 0.488 49 T N 0.157 114.396 114.554 -0.524 0.000 2.949 49 T HA 0.592 4.957 4.350 0.025 0.000 0.300 49 T C -0.185 174.285 174.700 -0.383 0.000 0.988 49 T CA -0.096 61.799 62.100 -0.341 0.000 0.993 49 T CB 1.303 69.970 68.868 -0.335 0.000 0.984 49 T HN 0.888 nan 8.240 nan 0.000 0.442 50 A N 3.353 125.811 122.820 -0.603 0.000 2.290 50 A HA 0.683 5.017 4.320 0.025 0.000 0.310 50 A C -0.586 176.736 177.584 -0.437 0.000 1.202 50 A CA -0.581 51.087 52.037 -0.616 0.000 0.837 50 A CB 0.420 18.797 19.000 -1.039 0.000 1.139 50 A HN 0.847 nan 8.150 nan 0.000 0.509 51 H N 2.551 121.580 119.070 -0.068 0.000 2.708 51 H HA 0.446 5.017 4.556 0.025 0.000 0.320 51 H C -1.100 174.253 175.328 0.042 0.000 0.991 51 H CA -0.205 55.847 56.048 0.006 0.000 1.243 51 H CB 1.153 30.918 29.762 0.004 0.000 1.446 51 H HN 0.537 nan 8.280 nan 0.000 0.502 52 I N 5.214 125.894 120.570 0.185 0.000 2.441 52 I HA 0.365 4.550 4.170 0.025 0.000 0.295 52 I C 0.331 176.576 176.117 0.214 0.000 0.994 52 I CA -0.626 60.794 61.300 0.199 0.000 1.144 52 I CB 1.704 39.824 38.000 0.199 0.000 1.314 52 I HN 0.423 nan 8.210 nan 0.000 0.445 53 I N 2.815 123.477 120.570 0.153 0.000 2.894 53 I HA 0.650 4.835 4.170 0.025 0.000 0.302 53 I C -1.849 174.186 176.117 -0.135 0.000 1.188 53 I CA -0.950 60.345 61.300 -0.008 0.000 1.014 53 I CB 2.478 40.452 38.000 -0.043 0.000 1.242 53 I HN 0.595 nan 8.210 nan 0.000 0.430 54 Y N 3.740 123.669 120.300 -0.617 0.000 2.581 54 Y HA 0.603 5.167 4.550 0.024 0.000 0.337 54 Y C -1.827 173.789 175.900 -0.472 0.000 1.108 54 Y CA -0.626 57.103 58.100 -0.619 0.000 1.033 54 Y CB 2.114 39.926 38.460 -1.081 0.000 1.318 54 Y HN 0.944 nan 8.280 nan 0.000 0.459 55 N N 0.198 118.308 118.700 -0.985 0.000 2.371 55 N HA 0.228 4.983 4.740 0.025 0.000 0.280 55 N C -0.530 174.562 175.510 -0.698 0.000 1.084 55 N CA -0.147 52.556 53.050 -0.579 0.000 0.892 55 N CB 1.604 39.890 38.487 -0.335 0.000 1.653 55 N HN 0.480 nan 8.380 nan 0.000 0.480 56 S N 0.555 116.080 115.700 -0.291 0.000 2.442 56 S HA -0.121 4.364 4.470 0.025 0.000 0.236 56 S C 1.332 175.835 174.600 -0.163 0.000 1.007 56 S CA 1.118 59.233 58.200 -0.141 0.000 0.965 56 S CB -0.509 62.693 63.200 0.004 0.000 0.773 56 S HN 0.373 nan 8.310 nan 0.000 0.504 57 V N 2.461 122.269 119.914 -0.177 0.000 2.255 57 V HA -0.109 4.026 4.120 0.025 0.000 0.243 57 V C 2.453 178.450 176.094 -0.161 0.000 1.038 57 V CA 2.063 64.279 62.300 -0.141 0.000 1.008 57 V CB -0.779 30.971 31.823 -0.121 0.000 0.645 57 V HN 0.400 nan 8.190 nan 0.000 0.449 58 D N -0.408 119.863 120.400 -0.214 0.000 2.149 58 D HA -0.052 4.603 4.640 0.025 0.000 0.201 58 D C 1.139 177.305 176.300 -0.223 0.000 0.972 58 D CA 0.601 54.480 54.000 -0.203 0.000 0.835 58 D CB -0.197 40.471 40.800 -0.219 0.000 0.966 58 D HN 0.385 nan 8.370 nan 0.000 0.476 59 K N -0.257 119.934 120.400 -0.349 0.000 3.239 59 K HA -0.238 4.097 4.320 0.025 0.000 0.270 59 K C -0.303 176.197 176.600 -0.167 0.000 1.049 59 K CA 0.278 56.406 56.287 -0.266 0.000 0.769 59 K CB -1.038 31.401 32.500 -0.102 0.000 1.305 59 K HN 0.250 nan 8.250 nan 0.000 0.469 60 R N 0.492 120.824 120.500 -0.279 0.000 2.510 60 R HA 0.406 4.761 4.340 0.025 0.000 0.287 60 R C -1.556 174.758 176.300 0.024 0.000 1.084 60 R CA -1.008 55.047 56.100 -0.076 0.000 0.934 60 R CB 1.007 31.247 30.300 -0.098 0.000 1.201 60 R HN 0.048 nan 8.270 nan 0.000 0.431 61 L N 2.897 124.278 121.223 0.263 0.000 2.305 61 L HA 0.580 4.935 4.340 0.025 0.000 0.281 61 L C -1.058 175.946 176.870 0.223 0.000 1.085 61 L CA 0.580 55.627 54.840 0.346 0.000 0.813 61 L CB 1.673 43.987 42.059 0.425 0.000 1.157 61 L HN 0.819 nan 8.230 nan 0.000 0.436 62 S N 3.384 119.189 115.700 0.174 0.000 2.541 62 S HA 0.933 5.418 4.470 0.025 0.000 0.280 62 S C -0.954 173.733 174.600 0.145 0.000 1.112 62 S CA -0.438 57.842 58.200 0.134 0.000 0.925 62 S CB 1.812 65.055 63.200 0.071 0.000 1.067 62 S HN 0.919 nan 8.310 nan 0.000 0.479 63 A N 1.899 124.799 122.820 0.132 0.000 2.401 63 A HA 0.920 5.255 4.320 0.025 0.000 0.310 63 A C -1.313 176.325 177.584 0.090 0.000 1.075 63 A CA -0.766 51.343 52.037 0.120 0.000 0.746 63 A CB 1.278 20.347 19.000 0.116 0.000 1.277 63 A HN 0.738 nan 8.150 nan 0.000 0.425 64 V N 1.062 121.029 119.914 0.088 0.000 2.668 64 V HA 0.533 4.668 4.120 0.025 0.000 0.304 64 V C -0.799 175.311 176.094 0.028 0.000 1.071 64 V CA -0.621 61.729 62.300 0.084 0.000 0.894 64 V CB 1.405 33.311 31.823 0.138 0.000 1.008 64 V HN 0.686 nan 8.190 nan 0.000 0.425 65 V N 3.862 123.774 119.914 -0.004 0.000 2.409 65 V HA 0.809 4.943 4.120 0.025 0.000 0.291 65 V C 0.100 176.208 176.094 0.023 0.000 1.020 65 V CA -0.144 62.118 62.300 -0.062 0.000 0.848 65 V CB 1.886 33.608 31.823 -0.168 0.000 0.990 65 V HN 1.100 nan 8.190 nan 0.000 0.430 66 S N 4.205 119.871 115.700 -0.057 0.000 2.595 66 S HA 0.852 5.337 4.470 0.025 0.000 0.281 66 S C -1.475 173.039 174.600 -0.144 0.000 1.117 66 S CA -0.783 57.418 58.200 0.001 0.000 0.873 66 S CB 1.910 65.143 63.200 0.056 0.000 1.108 66 S HN 0.389 nan 8.310 nan 0.000 0.477 67 Y N 0.315 120.645 120.300 0.049 0.000 2.524 67 Y HA 0.619 5.185 4.550 0.025 0.000 0.344 67 Y C -2.510 173.387 175.900 -0.004 0.000 1.012 67 Y CA -2.107 55.989 58.100 -0.007 0.000 1.068 67 Y CB 1.560 40.016 38.460 -0.006 0.000 1.249 67 Y HN 0.494 nan 8.280 nan 0.000 0.468 68 P HA 0.012 nan 4.420 nan 0.000 0.271 68 P C 0.242 177.588 177.300 0.076 0.000 1.233 68 P CA 0.481 63.633 63.100 0.086 0.000 0.789 68 P CB 0.429 32.164 31.700 0.059 0.000 0.951 69 N N 0.835 119.565 118.700 0.050 0.000 2.955 69 N HA -0.267 4.488 4.740 0.025 0.000 0.230 69 N C -0.249 175.289 175.510 0.046 0.000 0.891 69 N CA 1.474 54.545 53.050 0.034 0.000 1.002 69 N CB -1.830 36.665 38.487 0.014 0.000 1.063 69 N HN 0.706 nan 8.380 nan 0.000 0.601 70 A N 0.743 123.608 122.820 0.076 0.000 1.978 70 A HA -0.193 4.142 4.320 0.025 0.000 0.260 70 A C -0.220 177.428 177.584 0.106 0.000 1.340 70 A CA 1.274 53.370 52.037 0.097 0.000 0.740 70 A CB -1.540 17.509 19.000 0.082 0.000 1.189 70 A HN 0.593 nan 8.150 nan 0.000 0.299 71 D N 1.230 121.720 120.400 0.150 0.000 2.347 71 D HA 0.494 5.149 4.640 0.025 0.000 0.235 71 D C -0.145 176.280 176.300 0.208 0.000 1.149 71 D CA -0.093 54.000 54.000 0.154 0.000 0.850 71 D CB 1.048 41.928 40.800 0.134 0.000 1.061 71 D HN 0.254 nan 8.370 nan 0.000 0.487 72 S N 0.871 116.665 115.700 0.158 0.000 2.509 72 S HA 0.745 5.229 4.470 0.025 0.000 0.297 72 S C -0.315 174.383 174.600 0.164 0.000 1.118 72 S CA -0.870 57.424 58.200 0.155 0.000 1.074 72 S CB 1.745 65.012 63.200 0.112 0.000 1.038 72 S HN 0.751 nan 8.310 nan 0.000 0.498 73 A N 1.788 124.715 122.820 0.178 0.000 2.365 73 A HA 0.888 5.223 4.320 0.025 0.000 0.318 73 A C -0.159 177.490 177.584 0.109 0.000 1.091 73 A CA -0.776 51.363 52.037 0.171 0.000 0.763 73 A CB 1.550 20.702 19.000 0.253 0.000 1.248 73 A HN 0.769 nan 8.150 nan 0.000 0.442 74 T N -0.718 113.896 114.554 0.099 0.000 2.956 74 T HA 0.610 4.975 4.350 0.025 0.000 0.312 74 T C -1.724 173.028 174.700 0.087 0.000 1.151 74 T CA -0.495 61.655 62.100 0.083 0.000 1.024 74 T CB 1.329 70.242 68.868 0.075 0.000 1.140 74 T HN 1.784 nan 8.240 nan 0.000 0.473 75 V N 2.998 122.966 119.914 0.091 0.000 2.808 75 V HA 0.820 4.955 4.120 0.025 0.000 0.308 75 V C -1.007 175.162 176.094 0.125 0.000 1.099 75 V CA -0.277 62.086 62.300 0.105 0.000 0.920 75 V CB 2.431 34.317 31.823 0.105 0.000 1.014 75 V HN 1.188 nan 8.190 nan 0.000 0.425 76 S N 5.245 121.029 115.700 0.140 0.000 2.542 76 S HA 0.807 5.292 4.470 0.025 0.000 0.293 76 S C -1.832 172.921 174.600 0.254 0.000 1.089 76 S CA -0.455 57.843 58.200 0.162 0.000 0.961 76 S CB 1.856 65.118 63.200 0.103 0.000 1.062 76 S HN 0.797 nan 8.310 nan 0.000 0.483 77 Y N 1.266 121.619 120.300 0.090 0.000 2.441 77 Y HA 0.331 4.896 4.550 0.025 0.000 0.334 77 Y C -1.623 174.335 175.900 0.096 0.000 1.061 77 Y CA -1.178 56.975 58.100 0.089 0.000 1.032 77 Y CB 1.231 39.753 38.460 0.105 0.000 1.266 77 Y HN 0.546 nan 8.280 nan 0.000 0.441 78 D N 4.936 125.053 120.400 -0.472 0.000 2.336 78 D HA 0.382 5.037 4.640 0.025 0.000 0.249 78 D C -1.007 175.004 176.300 -0.482 0.000 1.213 78 D CA 0.645 54.428 54.000 -0.362 0.000 0.870 78 D CB 1.417 42.054 40.800 -0.273 0.000 1.076 78 D HN 0.343 nan 8.370 nan 0.000 0.483 79 V N 2.533 122.365 119.914 -0.136 0.000 2.969 79 V HA 0.181 4.316 4.120 0.025 0.000 0.304 79 V C -1.626 174.555 176.094 0.145 0.000 1.192 79 V CA -0.884 61.409 62.300 -0.013 0.000 0.962 79 V CB 2.680 34.581 31.823 0.130 0.000 1.045 79 V HN 0.267 nan 8.190 nan 0.000 0.428 80 D N 5.116 125.567 120.400 0.085 0.000 2.479 80 D HA 0.310 4.965 4.640 0.025 0.000 0.218 80 D C 1.279 177.615 176.300 0.061 0.000 1.131 80 D CA -0.119 53.940 54.000 0.098 0.000 0.916 80 D CB 0.842 41.641 40.800 -0.003 0.000 1.022 80 D HN 0.563 nan 8.370 nan 0.000 0.515 81 L N 2.168 123.433 121.223 0.071 0.000 2.270 81 L HA -0.204 4.151 4.340 0.025 0.000 0.217 81 L C 1.277 178.135 176.870 -0.019 0.000 1.107 81 L CA 0.881 55.710 54.840 -0.018 0.000 0.772 81 L CB -0.162 41.775 42.059 -0.203 0.000 0.902 81 L HN 0.314 nan 8.230 nan 0.000 0.439 82 D N 0.003 120.262 120.400 -0.235 0.000 2.178 82 D HA -0.141 4.514 4.640 0.025 0.000 0.201 82 D C 1.639 177.704 176.300 -0.393 0.000 0.980 82 D CA 0.977 54.513 54.000 -0.773 0.000 0.842 82 D CB -0.163 40.111 40.800 -0.876 0.000 0.948 82 D HN 0.300 nan 8.370 nan 0.000 0.472 83 N N -0.660 117.945 118.700 -0.159 0.000 2.336 83 N HA 0.033 4.788 4.740 0.025 0.000 0.189 83 N C 1.125 176.665 175.510 0.049 0.000 1.113 83 N CA 0.085 53.107 53.050 -0.047 0.000 0.858 83 N CB 1.019 39.483 38.487 -0.039 0.000 0.970 83 N HN 0.109 nan 8.380 nan 0.000 0.471 84 V N -0.173 119.794 119.914 0.087 0.000 2.840 84 V HA 0.252 4.386 4.120 0.025 0.000 0.234 84 V C 0.795 176.990 176.094 0.168 0.000 1.159 84 V CA 0.286 62.658 62.300 0.121 0.000 1.194 84 V CB 0.332 32.224 31.823 0.116 0.000 0.971 84 V HN 0.000 nan 8.190 nan 0.000 0.494 85 L N 2.108 123.466 121.223 0.224 0.000 2.421 85 L HA 0.380 4.735 4.340 0.025 0.000 0.263 85 L C -2.020 175.062 176.870 0.353 0.000 1.122 85 L CA -1.599 53.390 54.840 0.248 0.000 0.804 85 L CB 0.619 42.812 42.059 0.223 0.000 1.150 85 L HN 0.151 nan 8.230 nan 0.000 0.457 86 P HA 0.015 nan 4.420 nan 0.000 0.277 86 P C 0.044 177.273 177.300 -0.119 0.000 1.276 86 P CA -0.313 62.862 63.100 0.124 0.000 0.788 86 P CB 0.768 32.511 31.700 0.071 0.000 1.114 87 E N -0.832 119.109 120.200 -0.431 0.000 2.107 87 E HA -0.089 4.275 4.350 0.025 0.000 0.191 87 E C -0.260 175.960 176.600 -0.633 0.000 0.982 87 E CA 0.724 56.489 56.400 -1.058 0.000 0.809 87 E CB 0.064 29.150 29.700 -1.023 0.000 0.756 87 E HN 0.375 nan 8.360 nan 0.000 0.459 88 W N 0.883 122.012 121.300 -0.286 0.000 2.475 88 W HA 0.373 5.047 4.660 0.023 0.000 0.317 88 W C -0.560 175.891 176.519 -0.113 0.000 1.046 88 W CA -0.804 56.434 57.345 -0.179 0.000 1.215 88 W CB 1.514 30.853 29.460 -0.202 0.000 1.335 88 W HN -0.211 nan 8.180 nan 0.000 0.471 89 V N 0.764 120.767 119.914 0.149 0.000 3.160 89 V HA 0.706 4.841 4.120 0.025 0.000 0.310 89 V C -0.909 175.208 176.094 0.037 0.000 1.181 89 V CA -1.848 60.486 62.300 0.056 0.000 1.047 89 V CB 2.108 33.926 31.823 -0.009 0.000 1.068 89 V HN 0.532 nan 8.190 nan 0.000 0.441 90 R N 0.456 120.930 120.500 -0.043 0.000 2.637 90 R HA 0.836 5.191 4.340 0.025 0.000 0.291 90 R C -0.770 175.381 176.300 -0.248 0.000 0.963 90 R CA -0.475 55.577 56.100 -0.081 0.000 0.901 90 R CB 2.086 32.343 30.300 -0.071 0.000 1.160 90 R HN 1.044 nan 8.270 nan 0.000 0.457 91 V N 0.055 119.797 119.914 -0.287 0.000 2.732 91 V HA 1.025 5.159 4.120 0.025 0.000 0.310 91 V C 0.106 175.959 176.094 -0.401 0.000 1.053 91 V CA -0.334 61.646 62.300 -0.533 0.000 0.957 91 V CB 1.562 33.009 31.823 -0.628 0.000 1.018 91 V HN 0.881 nan 8.190 nan 0.000 0.452 92 G N 1.672 109.945 108.800 -0.880 0.000 2.548 92 G HA2 0.594 4.569 3.960 0.025 0.000 0.301 92 G HA3 0.594 4.569 3.960 0.025 0.000 0.301 92 G C -1.958 172.567 174.900 -0.625 0.000 1.349 92 G CA -1.050 43.703 45.100 -0.578 0.000 0.792 92 G HN 0.849 nan 8.290 nan 0.000 0.481 93 L N 0.791 121.795 121.223 -0.366 0.000 2.341 93 L HA 0.747 5.101 4.340 0.025 0.000 0.278 93 L C 0.142 176.982 176.870 -0.051 0.000 1.005 93 L CA -0.771 53.862 54.840 -0.344 0.000 0.818 93 L CB 2.015 43.631 42.059 -0.738 0.000 1.259 93 L HN 0.549 nan 8.230 nan 0.000 0.418 94 S N 1.804 117.460 115.700 -0.074 0.000 2.599 94 S HA 0.953 5.438 4.470 0.025 0.000 0.294 94 S C -1.240 173.281 174.600 -0.131 0.000 1.094 94 S CA -0.319 57.793 58.200 -0.146 0.000 0.931 94 S CB 2.031 65.040 63.200 -0.317 0.000 1.093 94 S HN 0.743 nan 8.310 nan 0.000 0.488 95 A N 1.705 124.461 122.820 -0.106 0.000 2.540 95 A HA 0.725 5.059 4.320 0.025 0.000 0.297 95 A C -0.916 176.661 177.584 -0.012 0.000 1.056 95 A CA -0.464 51.548 52.037 -0.041 0.000 0.700 95 A CB 1.307 20.291 19.000 -0.027 0.000 1.280 95 A HN 1.427 nan 8.150 nan 0.000 0.398 96 S N 0.551 116.285 115.700 0.056 0.000 2.571 96 S HA 0.809 5.294 4.470 0.025 0.000 0.284 96 S C -0.339 174.396 174.600 0.224 0.000 1.128 96 S CA 0.064 58.323 58.200 0.098 0.000 0.970 96 S CB 1.381 64.610 63.200 0.049 0.000 1.039 96 S HN 1.832 nan 8.310 nan 0.000 0.485 97 T N 0.901 115.563 114.554 0.181 0.000 2.867 97 T HA 0.777 5.141 4.350 0.025 0.000 0.282 97 T C 0.872 175.716 174.700 0.241 0.000 1.000 97 T CA -0.309 61.902 62.100 0.185 0.000 1.042 97 T CB 1.127 70.065 68.868 0.116 0.000 0.973 97 T HN 0.953 nan 8.240 nan 0.000 0.465 98 G N 1.348 110.282 108.800 0.222 0.000 2.546 98 G HA2 0.407 4.381 3.960 0.025 0.000 0.239 98 G HA3 0.407 4.381 3.960 0.025 0.000 0.239 98 G C 0.200 175.238 174.900 0.231 0.000 1.476 98 G CA -0.948 44.319 45.100 0.279 0.000 1.064 98 G HN 0.722 nan 8.290 nan 0.000 0.561 99 L N 1.037 122.354 121.223 0.156 0.000 2.955 99 L HA 0.327 4.682 4.340 0.025 0.000 0.238 99 L C -0.833 175.842 176.870 -0.324 0.000 1.359 99 L CA 0.421 55.190 54.840 -0.118 0.000 1.214 99 L CB -1.874 40.005 42.059 -0.301 0.000 1.600 99 L HN 0.280 nan 8.230 nan 0.000 0.442 100 Y N -0.940 119.343 120.300 -0.029 0.000 2.634 100 Y HA 0.385 4.950 4.550 0.025 0.000 0.340 100 Y C 0.474 176.355 175.900 -0.031 0.000 1.058 100 Y CA -1.053 57.019 58.100 -0.046 0.000 1.081 100 Y CB 1.494 39.907 38.460 -0.078 0.000 1.295 100 Y HN -0.080 nan 8.280 nan 0.000 0.487 101 K N 2.441 122.924 120.400 0.138 0.000 2.234 101 K HA 0.364 4.699 4.320 0.025 0.000 0.282 101 K C -1.041 175.603 176.600 0.072 0.000 1.039 101 K CA 0.013 56.343 56.287 0.072 0.000 0.928 101 K CB 0.609 33.133 32.500 0.040 0.000 1.039 101 K HN 0.967 nan 8.250 nan 0.000 0.470 102 E N 0.778 121.011 120.200 0.055 0.000 2.411 102 E HA 0.166 4.531 4.350 0.025 0.000 0.279 102 E C -1.462 175.164 176.600 0.044 0.000 1.132 102 E CA -0.984 55.442 56.400 0.043 0.000 0.876 102 E CB 0.658 30.381 29.700 0.037 0.000 1.335 102 E HN 0.555 nan 8.360 nan 0.000 0.436 103 T N -1.196 113.386 114.554 0.047 0.000 2.916 103 T HA 0.630 4.995 4.350 0.025 0.000 0.292 103 T C -0.799 173.945 174.700 0.073 0.000 1.055 103 T CA -1.013 61.116 62.100 0.048 0.000 1.009 103 T CB 1.159 70.052 68.868 0.040 0.000 1.118 103 T HN 0.507 nan 8.240 nan 0.000 0.497 104 N N 0.694 119.432 118.700 0.064 0.000 2.790 104 N HA 0.360 5.114 4.740 0.025 0.000 0.256 104 N C -1.216 174.330 175.510 0.059 0.000 1.409 104 N CA -0.567 52.536 53.050 0.089 0.000 0.799 104 N CB 1.317 39.842 38.487 0.064 0.000 1.170 104 N HN 0.599 nan 8.380 nan 0.000 0.507 105 T N 1.818 116.422 114.554 0.084 0.000 2.771 105 T HA 0.331 4.696 4.350 0.025 0.000 0.291 105 T C 0.222 174.977 174.700 0.092 0.000 0.954 105 T CA -0.230 61.899 62.100 0.047 0.000 1.045 105 T CB 0.884 69.782 68.868 0.049 0.000 0.917 105 T HN 0.160 nan 8.240 nan 0.000 0.484 106 I N 4.885 125.458 120.570 0.006 0.000 2.321 106 I HA 0.172 4.357 4.170 0.025 0.000 0.291 106 I C 0.443 176.629 176.117 0.115 0.000 0.998 106 I CA -0.561 60.788 61.300 0.081 0.000 1.227 106 I CB 1.424 39.382 38.000 -0.072 0.000 1.368 106 I HN 0.498 nan 8.210 nan 0.000 0.466 107 L N 4.518 125.883 121.223 0.237 0.000 2.249 107 L HA 0.086 4.441 4.340 0.025 0.000 0.207 107 L C 0.945 178.074 176.870 0.431 0.000 1.090 107 L CA 0.833 55.838 54.840 0.274 0.000 0.802 107 L CB -0.624 41.547 42.059 0.187 0.000 0.947 107 L HN 0.781 nan 8.230 nan 0.000 0.453 108 S N -2.968 113.023 115.700 0.485 0.000 2.543 108 S HA 0.497 4.982 4.470 0.025 0.000 0.274 108 S C -1.893 173.115 174.600 0.681 0.000 1.149 108 S CA -0.810 57.718 58.200 0.546 0.000 0.866 108 S CB 1.727 65.138 63.200 0.351 0.000 1.111 108 S HN 0.090 nan 8.310 nan 0.000 0.457 109 W N 2.652 124.253 121.300 0.501 0.000 3.129 109 W HA 0.750 5.426 4.660 0.027 0.000 0.333 109 W C -1.274 175.532 176.519 0.479 0.000 1.141 109 W CA -0.170 57.492 57.345 0.528 0.000 1.224 109 W CB 1.859 31.697 29.460 0.631 0.000 1.393 109 W HN 1.396 nan 8.180 nan 0.000 0.499 110 S N 4.884 120.829 115.700 0.409 0.000 2.541 110 S HA 0.848 5.333 4.470 0.025 0.000 0.271 110 S C -1.876 172.564 174.600 -0.267 0.000 1.133 110 S CA -0.575 57.587 58.200 -0.064 0.000 0.876 110 S CB 2.282 65.503 63.200 0.035 0.000 1.105 110 S HN 0.600 nan 8.310 nan 0.000 0.470 111 F N 0.767 120.094 119.950 -1.039 0.000 2.613 111 F HA 0.773 5.316 4.527 0.026 0.000 0.310 111 F C -1.180 174.224 175.800 -0.660 0.000 1.085 111 F CA -0.063 57.374 58.000 -0.938 0.000 0.945 111 F CB 2.383 40.432 39.000 -1.586 0.000 1.298 111 F HN 0.780 nan 8.300 nan 0.000 0.455 112 T N 2.898 116.826 114.554 -1.044 0.000 3.237 112 T HA 0.435 4.799 4.350 0.025 0.000 0.319 112 T C -1.522 172.693 174.700 -0.808 0.000 1.037 112 T CA -0.655 61.067 62.100 -0.630 0.000 1.048 112 T CB 1.399 70.121 68.868 -0.242 0.000 1.081 112 T HN 0.601 nan 8.240 nan 0.000 0.455 113 S N 2.766 118.156 115.700 -0.516 0.000 2.513 113 S HA 0.795 5.280 4.470 0.025 0.000 0.299 113 S C -1.254 173.285 174.600 -0.101 0.000 1.087 113 S CA -0.734 57.313 58.200 -0.254 0.000 1.012 113 S CB 0.774 63.939 63.200 -0.058 0.000 1.044 113 S HN 0.590 nan 8.310 nan 0.000 0.485 114 K N 2.917 123.283 120.400 -0.057 0.000 2.501 114 K HA 0.537 4.872 4.320 0.025 0.000 0.252 114 K C -1.632 174.946 176.600 -0.037 0.000 0.934 114 K CA -0.504 55.754 56.287 -0.049 0.000 0.797 114 K CB 1.920 34.383 32.500 -0.063 0.000 1.270 114 K HN 0.501 nan 8.250 nan 0.000 0.431 115 L N 3.613 124.805 121.223 -0.051 0.000 2.342 115 L HA 0.424 4.778 4.340 0.025 0.000 0.276 115 L C -0.714 176.131 176.870 -0.042 0.000 0.997 115 L CA -0.766 54.035 54.840 -0.066 0.000 0.838 115 L CB 1.315 43.288 42.059 -0.144 0.000 1.224 115 L HN 0.350 nan 8.230 nan 0.000 0.416 116 K N 2.597 122.979 120.400 -0.030 0.000 2.293 116 K HA 0.440 4.775 4.320 0.025 0.000 0.267 116 K C -0.338 176.254 176.600 -0.014 0.000 1.010 116 K CA -0.423 55.853 56.287 -0.018 0.000 0.875 116 K CB 2.350 34.837 32.500 -0.020 0.000 1.106 116 K HN 0.395 nan 8.250 nan 0.000 0.450 117 S N 1.148 116.845 115.700 -0.005 0.000 2.641 117 S HA 0.088 4.573 4.470 0.025 0.000 0.261 117 S C 1.778 176.376 174.600 -0.004 0.000 1.257 117 S CA 0.288 58.487 58.200 -0.001 0.000 0.983 117 S CB 0.516 63.721 63.200 0.009 0.000 0.990 117 S HN 0.786 nan 8.310 nan 0.000 0.572 118 N N 0.158 118.857 118.700 -0.002 0.000 2.409 118 N HA 0.035 4.789 4.740 0.025 0.000 0.179 118 N C 0.866 176.368 175.510 -0.013 0.000 1.032 118 N CA 0.970 54.016 53.050 -0.008 0.000 0.898 118 N CB -0.602 37.883 38.487 -0.003 0.000 0.971 118 N HN 0.680 nan 8.380 nan 0.000 0.441 119 S N -0.782 114.913 115.700 -0.008 0.000 2.596 119 S HA 0.292 4.777 4.470 0.025 0.000 0.260 119 S C 0.242 174.822 174.600 -0.034 0.000 1.336 119 S CA -0.101 58.090 58.200 -0.015 0.000 0.993 119 S CB 0.377 63.578 63.200 0.002 0.000 0.923 119 S HN 0.350 nan 8.310 nan 0.000 0.567 120 T N 1.567 116.079 114.554 -0.069 0.000 2.771 120 T HA 0.381 4.746 4.350 0.025 0.000 0.291 120 T C -0.229 174.402 174.700 -0.116 0.000 0.954 120 T CA -0.120 61.884 62.100 -0.161 0.000 1.045 120 T CB -0.262 68.452 68.868 -0.256 0.000 0.917 120 T HN 0.857 nan 8.240 nan 0.000 0.484 121 H N 0.496 119.561 119.070 -0.008 0.000 2.886 121 H HA -0.138 4.419 4.556 0.002 0.000 0.294 121 H C 0.761 176.085 175.328 -0.005 0.000 1.246 121 H CA 0.220 56.263 56.048 -0.008 0.000 1.142 121 H CB -0.838 28.921 29.762 -0.006 0.000 1.358 121 H HN 0.669 nan 8.280 nan 0.000 0.406 122 E N -0.391 119.862 120.200 0.089 0.000 2.409 122 E HA -0.026 4.339 4.350 0.025 0.000 0.198 122 E C 0.606 177.226 176.600 0.033 0.000 1.024 122 E CA 0.962 57.391 56.400 0.047 0.000 0.861 122 E CB -0.078 29.634 29.700 0.021 0.000 0.788 122 E HN 0.410 nan 8.360 nan 0.000 0.521 123 T N 1.558 116.131 114.554 0.032 0.000 2.908 123 T HA 0.173 4.538 4.350 0.025 0.000 0.301 123 T C -0.079 174.627 174.700 0.010 0.000 1.019 123 T CA -0.234 61.872 62.100 0.010 0.000 1.152 123 T CB 0.179 69.048 68.868 0.001 0.000 0.966 123 T HN 0.019 nan 8.240 nan 0.000 0.540 124 N N 0.997 119.696 118.700 -0.001 0.000 2.314 124 N HA 0.707 5.461 4.740 0.025 0.000 0.294 124 N C -1.117 174.393 175.510 0.001 0.000 1.029 124 N CA -0.486 52.571 53.050 0.011 0.000 0.845 124 N CB 1.944 40.437 38.487 0.010 0.000 1.321 124 N HN 0.903 nan 8.380 nan 0.000 0.481 125 A N 1.258 124.089 122.820 0.018 0.000 2.574 125 A HA 0.724 5.059 4.320 0.025 0.000 0.297 125 A C -1.941 175.668 177.584 0.042 0.000 1.062 125 A CA -0.504 51.537 52.037 0.007 0.000 0.686 125 A CB 1.132 20.116 19.000 -0.027 0.000 1.285 125 A HN 0.541 nan 8.150 nan 0.000 0.403 126 L N 1.108 122.357 121.223 0.042 0.000 2.370 126 L HA 0.937 5.291 4.340 0.025 0.000 0.266 126 L C -0.970 175.919 176.870 0.032 0.000 1.002 126 L CA -0.150 54.742 54.840 0.086 0.000 0.818 126 L CB 2.136 44.297 42.059 0.170 0.000 1.325 126 L HN 1.004 nan 8.230 nan 0.000 0.418 127 H N 3.653 122.655 119.070 -0.114 0.000 3.128 127 H HA 0.585 5.156 4.556 0.025 0.000 0.336 127 H C -1.971 173.216 175.328 -0.234 0.000 1.026 127 H CA -0.630 55.262 56.048 -0.260 0.000 1.376 127 H CB 0.966 30.603 29.762 -0.209 0.000 1.882 127 H HN 0.542 nan 8.280 nan 0.000 0.479 128 F N 3.252 122.655 119.950 -0.911 0.000 2.577 128 F HA 0.672 5.214 4.527 0.025 0.000 0.318 128 F C -1.199 173.974 175.800 -1.044 0.000 1.065 128 F CA -1.536 55.875 58.000 -0.981 0.000 0.929 128 F CB 1.841 40.148 39.000 -1.154 0.000 1.237 128 F HN 0.534 nan 8.300 nan 0.000 0.468 129 M N 3.920 123.193 119.600 -0.545 0.000 2.149 129 M HA 0.516 5.011 4.480 0.025 0.000 0.273 129 M C -2.503 173.613 176.300 -0.307 0.000 0.972 129 M CA -0.279 54.827 55.300 -0.324 0.000 0.984 129 M CB 1.091 33.582 32.600 -0.181 0.000 1.699 129 M HN 0.657 nan 8.290 nan 0.000 0.462 130 F N 3.986 123.921 119.950 -0.024 0.000 2.385 130 F HA 0.436 4.979 4.527 0.026 0.000 0.360 130 F C 0.751 176.474 175.800 -0.129 0.000 1.122 130 F CA -0.341 57.529 58.000 -0.217 0.000 1.090 130 F CB 0.958 39.660 39.000 -0.498 0.000 1.150 130 F HN 0.609 nan 8.300 nan 0.000 0.472 131 N N 1.456 120.193 118.700 0.062 0.000 2.159 131 N HA 0.029 4.783 4.740 0.025 0.000 0.217 131 N C -0.706 174.870 175.510 0.110 0.000 1.223 131 N CA 0.297 53.418 53.050 0.119 0.000 0.896 131 N CB 0.669 39.216 38.487 0.100 0.000 1.064 131 N HN 0.563 nan 8.380 nan 0.000 0.518 132 Q N 0.379 120.187 119.800 0.013 0.000 2.605 132 Q HA 0.160 4.515 4.340 0.025 0.000 0.228 132 Q C -1.516 174.504 176.000 0.033 0.000 0.805 132 Q CA -0.280 55.580 55.803 0.095 0.000 0.894 132 Q CB 0.383 29.175 28.738 0.091 0.000 1.469 132 Q HN -0.092 nan 8.270 nan 0.000 0.445 133 F N 0.969 120.998 119.950 0.131 0.000 2.410 133 F HA 0.414 4.956 4.527 0.025 0.000 0.334 133 F C 1.246 177.086 175.800 0.066 0.000 1.134 133 F CA 0.076 58.124 58.000 0.081 0.000 1.227 133 F CB 1.224 40.222 39.000 -0.003 0.000 1.194 133 F HN 0.423 nan 8.300 nan 0.000 0.571 134 S N 0.947 116.779 115.700 0.219 0.000 2.726 134 S HA 0.401 4.886 4.470 0.025 0.000 0.308 134 S C 0.774 175.439 174.600 0.109 0.000 1.115 134 S CA -0.711 57.570 58.200 0.135 0.000 0.965 134 S CB 1.768 65.025 63.200 0.094 0.000 1.145 134 S HN 0.656 nan 8.310 nan 0.000 0.532 135 K N 0.312 120.754 120.400 0.071 0.000 2.097 135 K HA 0.007 4.342 4.320 0.025 0.000 0.205 135 K C -0.064 176.558 176.600 0.037 0.000 1.050 135 K CA 1.693 58.008 56.287 0.048 0.000 0.938 135 K CB -0.227 32.294 32.500 0.034 0.000 0.718 135 K HN 0.597 nan 8.250 nan 0.000 0.442 136 D N 0.858 121.279 120.400 0.036 0.000 2.477 136 D HA 0.113 4.767 4.640 0.025 0.000 0.239 136 D C -1.403 174.915 176.300 0.030 0.000 1.102 136 D CA -0.302 53.709 54.000 0.020 0.000 0.901 136 D CB 1.025 41.829 40.800 0.007 0.000 1.026 136 D HN 0.054 nan 8.370 nan 0.000 0.515 137 Q N 2.831 122.656 119.800 0.040 0.000 2.655 137 Q HA 0.205 4.560 4.340 0.025 0.000 0.228 137 Q C 0.825 176.831 176.000 0.010 0.000 1.186 137 Q CA -0.169 55.672 55.803 0.063 0.000 1.004 137 Q CB 0.482 29.284 28.738 0.106 0.000 1.242 137 Q HN 0.265 nan 8.270 nan 0.000 0.558 138 K N 0.585 120.963 120.400 -0.037 0.000 2.211 138 K HA -0.160 4.175 4.320 0.025 0.000 0.204 138 K C 0.541 176.993 176.600 -0.247 0.000 1.047 138 K CA 1.508 57.712 56.287 -0.138 0.000 0.935 138 K CB 0.275 32.678 32.500 -0.162 0.000 0.728 138 K HN 0.579 nan 8.250 nan 0.000 0.452 139 D N 0.054 120.365 120.400 -0.148 0.000 2.352 139 D HA -0.028 4.627 4.640 0.025 0.000 0.232 139 D C 0.150 176.368 176.300 -0.136 0.000 1.055 139 D CA 0.370 54.241 54.000 -0.216 0.000 0.891 139 D CB -0.086 40.678 40.800 -0.061 0.000 0.897 139 D HN 0.072 nan 8.370 nan 0.000 0.529 140 L N 0.135 121.345 121.223 -0.022 0.000 2.362 140 L HA 0.475 4.830 4.340 0.025 0.000 0.271 140 L C -0.370 176.538 176.870 0.064 0.000 1.002 140 L CA -1.089 53.782 54.840 0.050 0.000 0.818 140 L CB 2.616 44.714 42.059 0.064 0.000 1.298 140 L HN -0.175 nan 8.230 nan 0.000 0.420 141 I N 3.662 124.286 120.570 0.089 0.000 2.330 141 I HA 0.329 4.514 4.170 0.025 0.000 0.289 141 I C -0.587 175.557 176.117 0.044 0.000 1.001 141 I CA -0.354 60.994 61.300 0.079 0.000 1.193 141 I CB 1.331 39.368 38.000 0.062 0.000 1.345 141 I HN 0.326 nan 8.210 nan 0.000 0.461 142 L N 7.239 128.475 121.223 0.021 0.000 2.309 142 L HA 0.482 4.837 4.340 0.025 0.000 0.282 142 L C -0.340 176.525 176.870 -0.009 0.000 1.036 142 L CA -0.429 54.410 54.840 -0.003 0.000 0.806 142 L CB 1.282 43.331 42.059 -0.017 0.000 1.220 142 L HN 0.558 nan 8.230 nan 0.000 0.429 143 Q N 1.417 121.206 119.800 -0.020 0.000 2.423 143 Q HA 0.663 5.018 4.340 0.025 0.000 0.278 143 Q C 0.244 176.218 176.000 -0.043 0.000 1.097 143 Q CA -0.292 55.494 55.803 -0.029 0.000 0.809 143 Q CB 2.619 31.338 28.738 -0.032 0.000 1.391 143 Q HN 0.811 nan 8.270 nan 0.000 0.428 144 G N 1.777 110.552 108.800 -0.043 0.000 2.528 144 G HA2 -0.282 3.693 3.960 0.025 0.000 0.262 144 G HA3 -0.282 3.693 3.960 0.025 0.000 0.262 144 G C -0.158 174.719 174.900 -0.038 0.000 1.200 144 G CA 0.190 45.263 45.100 -0.045 0.000 0.951 144 G HN 0.731 nan 8.290 nan 0.000 0.566 145 D N 1.800 122.178 120.400 -0.038 0.000 2.340 145 D HA 0.395 5.050 4.640 0.025 0.000 0.220 145 D C 1.583 177.859 176.300 -0.039 0.000 1.039 145 D CA 0.965 54.946 54.000 -0.032 0.000 0.866 145 D CB -0.222 40.564 40.800 -0.023 0.000 0.913 145 D HN 0.890 nan 8.370 nan 0.000 0.523 146 A N 1.011 123.800 122.820 -0.052 0.000 2.520 146 A HA 0.402 4.737 4.320 0.025 0.000 0.235 146 A C 0.873 178.420 177.584 -0.061 0.000 1.065 146 A CA 0.307 52.303 52.037 -0.069 0.000 0.764 146 A CB 0.162 19.112 19.000 -0.083 0.000 1.002 146 A HN 0.212 nan 8.150 nan 0.000 0.502 147 T N -1.467 113.042 114.554 -0.076 0.000 2.762 147 T HA 0.799 5.164 4.350 0.025 0.000 0.301 147 T C -0.433 174.216 174.700 -0.084 0.000 1.299 147 T CA -0.105 61.959 62.100 -0.060 0.000 1.005 147 T CB 1.406 70.251 68.868 -0.039 0.000 1.377 147 T HN 1.511 nan 8.240 nan 0.000 0.504 148 T N -3.145 111.381 114.554 -0.047 0.000 2.883 148 T HA 0.768 5.133 4.350 0.025 0.000 0.296 148 T C 0.955 175.666 174.700 0.018 0.000 1.117 148 T CA -0.052 62.029 62.100 -0.032 0.000 1.006 148 T CB 1.232 70.117 68.868 0.029 0.000 1.191 148 T HN 2.250 nan 8.240 nan 0.000 0.508 149 G N 0.763 109.596 108.800 0.056 0.000 2.284 149 G HA2 -0.215 3.760 3.960 0.025 0.000 0.216 149 G HA3 -0.215 3.760 3.960 0.025 0.000 0.216 149 G C 0.281 175.211 174.900 0.050 0.000 1.009 149 G CA -0.063 45.075 45.100 0.064 0.000 0.625 149 G HN 1.247 nan 8.290 nan 0.000 0.501 150 T N 2.281 116.851 114.554 0.027 0.000 2.800 150 T HA 0.414 4.779 4.350 0.025 0.000 0.266 150 T C 0.658 175.381 174.700 0.038 0.000 0.939 150 T CA 0.822 62.935 62.100 0.022 0.000 1.199 150 T CB 0.565 69.434 68.868 0.003 0.000 0.899 150 T HN 0.413 nan 8.240 nan 0.000 0.555 151 D N 2.104 122.533 120.400 0.048 0.000 3.079 151 D HA -0.183 4.472 4.640 0.025 0.000 0.214 151 D C 1.197 177.550 176.300 0.090 0.000 1.145 151 D CA 1.884 55.920 54.000 0.060 0.000 0.958 151 D CB -1.284 39.549 40.800 0.055 0.000 1.117 151 D HN 1.181 nan 8.370 nan 0.000 0.416 152 G N -0.446 108.418 108.800 0.106 0.000 2.182 152 G HA2 -0.304 3.670 3.960 0.025 0.000 0.248 152 G HA3 -0.304 3.670 3.960 0.025 0.000 0.248 152 G C 0.140 175.188 174.900 0.247 0.000 1.042 152 G CA 0.465 45.663 45.100 0.163 0.000 0.775 152 G HN 0.440 nan 8.290 nan 0.000 0.501 153 N N -1.172 117.621 118.700 0.156 0.000 2.653 153 N HA 0.783 5.538 4.740 0.025 0.000 0.294 153 N C -0.739 174.651 175.510 -0.201 0.000 1.305 153 N CA -0.779 52.314 53.050 0.071 0.000 0.827 153 N CB 1.507 40.008 38.487 0.024 0.000 1.415 153 N HN 0.411 nan 8.380 nan 0.000 0.546 154 L N 0.735 121.650 121.223 -0.512 0.000 2.319 154 L HA 0.451 4.805 4.340 0.025 0.000 0.281 154 L C -0.885 175.795 176.870 -0.317 0.000 1.005 154 L CA -0.273 54.185 54.840 -0.637 0.000 0.828 154 L CB 0.987 42.296 42.059 -1.251 0.000 1.227 154 L HN 0.272 nan 8.230 nan 0.000 0.415 155 E N 5.921 126.001 120.200 -0.200 0.000 2.055 155 E HA 0.222 4.587 4.350 0.025 0.000 0.274 155 E C 0.726 177.259 176.600 -0.113 0.000 0.949 155 E CA -0.159 56.173 56.400 -0.113 0.000 0.775 155 E CB 1.631 31.292 29.700 -0.066 0.000 1.097 155 E HN 0.780 nan 8.360 nan 0.000 0.404 156 L N 1.326 122.487 121.223 -0.104 0.000 2.027 156 L HA -0.092 4.263 4.340 0.025 0.000 0.206 156 L C 1.396 178.230 176.870 -0.061 0.000 1.074 156 L CA 1.191 55.972 54.840 -0.098 0.000 0.745 156 L CB -0.326 41.672 42.059 -0.102 0.000 0.898 156 L HN 0.387 nan 8.230 nan 0.000 0.433 157 T N -1.307 113.228 114.554 -0.032 0.000 2.943 157 T HA 0.459 4.824 4.350 0.025 0.000 0.284 157 T C -0.049 174.644 174.700 -0.011 0.000 1.015 157 T CA -1.023 61.070 62.100 -0.012 0.000 1.042 157 T CB 1.509 70.385 68.868 0.014 0.000 1.055 157 T HN 0.179 nan 8.240 nan 0.000 0.500 158 R N 0.475 120.971 120.500 -0.006 0.000 2.537 158 R HA 0.550 4.905 4.340 0.025 0.000 0.280 158 R C -0.152 176.149 176.300 0.003 0.000 1.058 158 R CA -0.870 55.226 56.100 -0.005 0.000 1.057 158 R CB 0.160 30.457 30.300 -0.005 0.000 0.973 158 R HN 0.471 nan 8.270 nan 0.000 0.438 159 V N 2.745 122.659 119.914 0.000 0.000 2.686 159 V HA 0.256 4.391 4.120 0.025 0.000 0.295 159 V C -0.405 175.692 176.094 0.005 0.000 1.057 159 V CA -0.444 61.859 62.300 0.006 0.000 1.012 159 V CB 1.774 33.599 31.823 0.003 0.000 1.006 159 V HN 0.969 nan 8.190 nan 0.000 0.477 160 S N 5.810 121.515 115.700 0.008 0.000 2.592 160 S HA 0.793 5.278 4.470 0.025 0.000 0.305 160 S C 0.101 174.705 174.600 0.005 0.000 1.118 160 S CA 0.333 58.537 58.200 0.006 0.000 1.075 160 S CB 0.148 63.353 63.200 0.008 0.000 1.107 160 S HN 1.451 nan 8.310 nan 0.000 0.503 168 S N -0.741 114.991 115.700 0.054 0.000 3.644 168 S HA -0.025 4.460 4.470 0.025 0.000 0.584 168 S C -0.114 174.511 174.600 0.041 0.000 0.658 168 S CA 1.025 59.261 58.200 0.061 0.000 1.414 168 S CB -1.151 62.075 63.200 0.044 0.000 0.901 168 S HN 2.121 nan 8.310 nan 0.000 0.867 169 S N 3.223 118.951 115.700 0.048 0.000 2.541 169 S HA 0.842 5.327 4.470 0.025 0.000 0.280 169 S C -0.866 173.746 174.600 0.020 0.000 1.112 169 S CA -0.306 57.909 58.200 0.025 0.000 0.925 169 S CB 2.036 65.249 63.200 0.022 0.000 1.067 169 S HN 1.005 nan 8.310 nan 0.000 0.479 170 V N 3.154 123.064 119.914 -0.007 0.000 2.623 170 V HA 0.834 4.969 4.120 0.025 0.000 0.304 170 V C 0.444 176.509 176.094 -0.049 0.000 1.054 170 V CA -0.083 62.198 62.300 -0.032 0.000 0.882 170 V CB 1.602 33.395 31.823 -0.049 0.000 1.002 170 V HN 1.048 nan 8.190 nan 0.000 0.424 171 G N 4.470 113.232 108.800 -0.063 0.000 2.619 171 G HA2 0.866 4.841 3.960 0.025 0.000 0.296 171 G HA3 0.866 4.841 3.960 0.025 0.000 0.296 171 G C -1.376 173.466 174.900 -0.095 0.000 1.334 171 G CA -0.791 44.265 45.100 -0.072 0.000 0.934 171 G HN 0.569 nan 8.290 nan 0.000 0.476 172 R N -0.842 119.608 120.500 -0.083 0.000 2.680 172 R HA 0.689 5.043 4.340 0.025 0.000 0.269 172 R C -1.432 174.848 176.300 -0.033 0.000 1.026 172 R CA -0.894 55.168 56.100 -0.062 0.000 0.889 172 R CB 2.572 32.833 30.300 -0.065 0.000 1.241 172 R HN 0.833 nan 8.270 nan 0.000 0.463 173 A N 2.820 125.628 122.820 -0.019 0.000 2.385 173 A HA 0.611 4.946 4.320 0.025 0.000 0.290 173 A C -1.343 176.288 177.584 0.079 0.000 1.094 173 A CA -0.600 51.435 52.037 -0.005 0.000 0.729 173 A CB 0.732 19.680 19.000 -0.087 0.000 1.194 173 A HN 0.397 nan 8.150 nan 0.000 0.442 174 L N 1.808 123.109 121.223 0.130 0.000 2.334 174 L HA 0.620 4.975 4.340 0.025 0.000 0.273 174 L C -0.084 176.912 176.870 0.209 0.000 1.013 174 L CA -0.515 54.418 54.840 0.154 0.000 0.816 174 L CB 1.006 43.097 42.059 0.053 0.000 1.278 174 L HN 0.657 nan 8.230 nan 0.000 0.431 175 F N 0.653 120.634 119.950 0.052 0.000 2.484 175 F HA 0.083 4.624 4.527 0.024 0.000 0.360 175 F C 1.087 176.889 175.800 0.003 0.000 1.101 175 F CA 0.048 57.995 58.000 -0.089 0.000 1.251 175 F CB 0.492 39.254 39.000 -0.395 0.000 1.132 175 F HN 0.454 nan 8.300 nan 0.000 0.570 176 Y N 4.494 124.263 120.300 -0.885 0.000 2.070 176 Y HA -0.052 4.513 4.550 0.024 0.000 0.280 176 Y C 1.382 177.049 175.900 -0.387 0.000 1.148 176 Y CA 1.692 59.445 58.100 -0.578 0.000 1.125 176 Y CB -0.768 37.347 38.460 -0.575 0.000 0.975 176 Y HN 0.582 nan 8.280 nan 0.000 0.492 177 A N 1.460 124.070 122.820 -0.350 0.000 2.488 177 A HA 0.258 4.592 4.320 0.025 0.000 0.249 177 A C -2.335 175.319 177.584 0.117 0.000 1.083 177 A CA -1.073 50.956 52.037 -0.012 0.000 0.768 177 A CB -0.652 18.494 19.000 0.243 0.000 1.017 177 A HN 0.247 nan 8.150 nan 0.000 0.496 178 P HA 0.325 nan 4.420 nan 0.000 0.272 178 P C -0.777 176.764 177.300 0.403 0.000 1.230 178 P CA -0.210 63.002 63.100 0.187 0.000 0.788 178 P CB 0.780 32.536 31.700 0.092 0.000 0.949 179 V N 1.368 121.515 119.914 0.389 0.000 2.604 179 V HA 0.192 4.326 4.120 0.025 0.000 0.305 179 V C -0.172 175.982 176.094 0.101 0.000 1.043 179 V CA -0.458 62.029 62.300 0.311 0.000 0.888 179 V CB 1.312 33.277 31.823 0.237 0.000 0.995 179 V HN 0.562 nan 8.190 nan 0.000 0.429 180 H N 4.602 123.476 119.070 -0.328 0.000 2.908 180 H HA 0.357 4.928 4.556 0.024 0.000 0.269 180 H C 0.885 175.972 175.328 -0.402 0.000 1.303 180 H CA -0.295 55.200 56.048 -0.921 0.000 1.341 180 H CB 0.802 29.902 29.762 -1.104 0.000 1.519 180 H HN 0.708 nan 8.280 nan 0.000 0.505 181 I N 5.495 125.980 120.570 -0.140 0.000 2.716 181 I HA 0.004 4.188 4.170 0.025 0.000 0.259 181 I C -0.067 176.119 176.117 0.116 0.000 1.172 181 I CA 0.220 61.542 61.300 0.036 0.000 1.478 181 I CB 0.174 38.230 38.000 0.094 0.000 1.104 181 I HN 0.570 nan 8.210 nan 0.000 0.439 182 W N 0.488 121.734 121.300 -0.091 0.000 3.075 182 W HA 0.625 5.298 4.660 0.022 0.000 0.334 182 W C -1.502 174.908 176.519 -0.181 0.000 1.243 182 W CA -0.744 56.537 57.345 -0.107 0.000 1.170 182 W CB 0.961 30.422 29.460 0.001 0.000 1.452 182 W HN -0.242 nan 8.180 nan 0.000 0.572 183 E N 0.523 120.965 120.200 0.403 0.000 2.321 183 E HA 0.250 4.615 4.350 0.025 0.000 0.281 183 E C -0.095 176.724 176.600 0.365 0.000 0.910 183 E CA -0.392 56.172 56.400 0.273 0.000 0.770 183 E CB 2.486 32.129 29.700 -0.095 0.000 1.225 183 E HN 0.377 nan 8.360 nan 0.000 0.417 184 S N 1.132 117.075 115.700 0.406 0.000 2.440 184 S HA -0.136 4.349 4.470 0.025 0.000 0.238 184 S C 1.295 175.964 174.600 0.116 0.000 1.010 184 S CA 1.399 59.736 58.200 0.229 0.000 0.972 184 S CB -0.088 63.252 63.200 0.234 0.000 0.774 184 S HN 0.552 nan 8.310 nan 0.000 0.501 185 S N 0.519 116.283 115.700 0.106 0.000 2.582 185 S HA 0.627 5.112 4.470 0.025 0.000 0.234 185 S C 0.278 174.899 174.600 0.036 0.000 0.961 185 S CA -0.384 57.853 58.200 0.061 0.000 0.953 185 S CB 0.149 63.387 63.200 0.062 0.000 0.800 185 S HN 0.424 nan 8.310 nan 0.000 0.471 186 A N 0.863 123.705 122.820 0.036 0.000 2.306 186 A HA 0.723 5.058 4.320 0.025 0.000 0.314 186 A C 0.909 178.495 177.584 0.004 0.000 1.164 186 A CA -0.626 51.417 52.037 0.011 0.000 0.822 186 A CB 1.217 20.221 19.000 0.005 0.000 1.130 186 A HN 0.445 nan 8.150 nan 0.000 0.496 187 V N 2.509 122.418 119.914 -0.008 0.000 2.878 187 V HA 0.241 4.376 4.120 0.025 0.000 0.250 187 V C 0.380 176.459 176.094 -0.025 0.000 1.075 187 V CA 1.812 64.102 62.300 -0.017 0.000 1.096 187 V CB 0.271 32.082 31.823 -0.020 0.000 0.724 187 V HN 1.169 nan 8.190 nan 0.000 0.467 188 V N 0.612 120.512 119.914 -0.023 0.000 2.653 188 V HA 0.837 4.972 4.120 0.025 0.000 0.298 188 V C -0.488 175.597 176.094 -0.015 0.000 1.097 188 V CA 0.015 62.297 62.300 -0.031 0.000 0.908 188 V CB 1.139 32.932 31.823 -0.050 0.000 1.024 188 V HN 0.555 nan 8.190 nan 0.000 0.435 189 A N 5.122 127.951 122.820 0.014 0.000 2.320 189 A HA 1.058 5.393 4.320 0.025 0.000 0.334 189 A C -0.001 177.619 177.584 0.060 0.000 1.147 189 A CA 0.114 52.182 52.037 0.052 0.000 0.820 189 A CB 1.791 20.867 19.000 0.126 0.000 1.218 189 A HN 2.173 nan 8.150 nan 0.000 0.482 190 S N -0.318 115.426 115.700 0.073 0.000 2.578 190 S HA 0.780 5.264 4.470 0.025 0.000 0.272 190 S C -0.895 173.757 174.600 0.086 0.000 1.145 190 S CA -0.562 57.658 58.200 0.034 0.000 0.835 190 S CB 0.833 63.986 63.200 -0.077 0.000 1.104 190 S HN 1.978 nan 8.310 nan 0.000 0.458 191 F N -0.765 119.205 119.950 0.033 0.000 2.685 191 F HA 0.934 5.475 4.527 0.024 0.000 0.315 191 F C -1.070 174.662 175.800 -0.112 0.000 1.126 191 F CA -0.738 57.177 58.000 -0.142 0.000 0.950 191 F CB 1.391 40.371 39.000 -0.033 0.000 1.360 191 F HN 1.018 nan 8.300 nan 0.000 0.469 192 E N 1.687 121.985 120.200 0.164 0.000 2.397 192 E HA 0.670 5.035 4.350 0.025 0.000 0.293 192 E C -2.312 174.345 176.600 0.095 0.000 0.930 192 E CA -0.871 55.611 56.400 0.137 0.000 0.793 192 E CB 1.817 31.502 29.700 -0.026 0.000 1.259 192 E HN 1.290 nan 8.360 nan 0.000 0.406 193 A N 2.857 125.792 122.820 0.192 0.000 2.401 193 A HA 0.827 5.162 4.320 0.025 0.000 0.310 193 A C -0.847 176.847 177.584 0.183 0.000 1.075 193 A CA -0.554 51.568 52.037 0.140 0.000 0.746 193 A CB 2.301 21.151 19.000 -0.251 0.000 1.277 193 A HN 0.471 nan 8.150 nan 0.000 0.425 194 T N 1.977 116.718 114.554 0.311 0.000 2.971 194 T HA 0.656 5.020 4.350 0.025 0.000 0.304 194 T C -1.312 173.698 174.700 0.517 0.000 1.038 194 T CA -0.142 62.148 62.100 0.318 0.000 1.007 194 T CB 0.692 69.723 68.868 0.273 0.000 1.055 194 T HN 1.040 nan 8.240 nan 0.000 0.451 195 F N -0.044 119.998 119.950 0.154 0.000 2.608 195 F HA 0.750 5.292 4.527 0.024 0.000 0.309 195 F C -0.274 175.644 175.800 0.197 0.000 1.103 195 F CA -1.175 56.953 58.000 0.213 0.000 0.954 195 F CB 0.901 39.971 39.000 0.117 0.000 1.267 195 F HN 0.458 nan 8.300 nan 0.000 0.444 196 T N 1.617 116.330 114.554 0.265 0.000 2.771 196 T HA 0.746 5.111 4.350 0.025 0.000 0.281 196 T C -0.798 174.085 174.700 0.305 0.000 0.982 196 T CA -0.439 61.746 62.100 0.142 0.000 0.978 196 T CB 0.740 69.649 68.868 0.068 0.000 0.930 196 T HN 0.740 nan 8.240 nan 0.000 0.447 197 F N 1.680 121.632 119.950 0.004 0.000 2.575 197 F HA 0.821 5.363 4.527 0.024 0.000 0.330 197 F C -1.131 174.726 175.800 0.094 0.000 1.056 197 F CA -2.469 55.586 58.000 0.092 0.000 0.964 197 F CB 1.438 40.520 39.000 0.137 0.000 1.258 197 F HN 0.595 nan 8.300 nan 0.000 0.484 198 L N 3.657 124.989 121.223 0.182 0.000 2.471 198 L HA 0.506 4.860 4.340 0.025 0.000 0.263 198 L C -1.671 175.304 176.870 0.174 0.000 0.985 198 L CA -0.415 54.485 54.840 0.100 0.000 0.868 198 L CB 1.181 43.282 42.059 0.069 0.000 1.203 198 L HN 0.724 nan 8.230 nan 0.000 0.429 199 I N 4.632 125.333 120.570 0.217 0.000 2.306 199 I HA 0.303 4.488 4.170 0.025 0.000 0.288 199 I C -0.123 176.055 176.117 0.100 0.000 1.036 199 I CA -0.291 61.128 61.300 0.198 0.000 1.221 199 I CB 1.353 39.526 38.000 0.288 0.000 1.385 199 I HN 0.452 nan 8.210 nan 0.000 0.472 200 K N 4.515 124.954 120.400 0.065 0.000 2.274 200 K HA 0.577 4.912 4.320 0.025 0.000 0.262 200 K C -0.897 175.712 176.600 0.016 0.000 0.961 200 K CA -0.313 55.990 56.287 0.028 0.000 0.833 200 K CB 1.635 34.150 32.500 0.025 0.000 1.102 200 K HN 0.525 nan 8.250 nan 0.000 0.436 201 S N 3.830 119.525 115.700 -0.008 0.000 2.548 201 S HA 0.445 4.930 4.470 0.025 0.000 0.276 201 S C -2.232 172.353 174.600 -0.024 0.000 1.129 201 S CA -1.581 56.610 58.200 -0.016 0.000 0.931 201 S CB 1.324 64.494 63.200 -0.049 0.000 1.068 201 S HN 0.518 nan 8.310 nan 0.000 0.480 202 P HA 0.098 nan 4.420 nan 0.000 0.221 202 P C -0.423 176.863 177.300 -0.024 0.000 1.155 202 P CA 0.556 63.649 63.100 -0.012 0.000 0.812 202 P CB -0.207 31.494 31.700 0.000 0.000 0.801 203 D N 0.107 120.492 120.400 -0.025 0.000 2.399 203 D HA -0.008 4.647 4.640 0.025 0.000 0.241 203 D C 1.493 177.716 176.300 -0.129 0.000 1.133 203 D CA 0.355 54.314 54.000 -0.068 0.000 0.890 203 D CB 0.802 41.595 40.800 -0.012 0.000 1.201 203 D HN 0.108 nan 8.370 nan 0.000 0.432 204 S N 1.483 117.106 115.700 -0.127 0.000 2.402 204 S HA -0.191 4.294 4.470 0.025 0.000 0.229 204 S C 0.760 175.332 174.600 -0.048 0.000 1.021 204 S CA 0.789 58.959 58.200 -0.050 0.000 0.974 204 S CB -0.521 62.720 63.200 0.069 0.000 0.800 204 S HN 0.711 nan 8.310 nan 0.000 0.484 205 H N 0.245 119.263 119.070 -0.087 0.000 2.380 205 H HA 0.631 5.202 4.556 0.025 0.000 0.231 205 H C -3.111 171.995 175.328 -0.370 0.000 1.415 205 H CA -2.338 53.624 56.048 -0.143 0.000 1.433 205 H CB 0.001 29.738 29.762 -0.041 0.000 1.544 205 H HN 0.191 nan 8.280 nan 0.000 0.503 206 P HA 0.277 nan 4.420 nan 0.000 0.278 206 P C -0.303 176.546 177.300 -0.752 0.000 1.238 206 P CA -0.467 62.060 63.100 -0.953 0.000 0.794 206 P CB 1.423 32.819 31.700 -0.508 0.000 0.955 207 A N 1.825 124.066 122.820 -0.965 0.000 2.260 207 A HA 0.590 4.925 4.320 0.025 0.000 0.308 207 A C -0.242 176.932 177.584 -0.685 0.000 1.254 207 A CA -0.017 51.571 52.037 -0.748 0.000 0.874 207 A CB -0.282 18.373 19.000 -0.574 0.000 1.153 207 A HN 0.661 nan 8.150 nan 0.000 0.527 208 D N 0.304 120.325 120.400 -0.631 0.000 2.671 208 D HA 0.639 5.294 4.640 0.025 0.000 0.273 208 D C -0.567 175.885 176.300 0.253 0.000 1.264 208 D CA 0.487 54.431 54.000 -0.094 0.000 0.788 208 D CB 1.578 42.370 40.800 -0.014 0.000 1.324 208 D HN 0.956 nan 8.370 nan 0.000 0.424 209 G N 0.426 109.418 108.800 0.320 0.000 2.691 209 G HA2 0.539 4.514 3.960 0.025 0.000 0.298 209 G HA3 0.539 4.514 3.960 0.025 0.000 0.298 209 G C -1.299 173.664 174.900 0.106 0.000 1.471 209 G CA -0.695 44.553 45.100 0.247 0.000 0.912 209 G HN 0.556 nan 8.290 nan 0.000 0.553 210 I N -0.433 120.148 120.570 0.018 0.000 2.892 210 I HA 0.936 5.120 4.170 0.025 0.000 0.306 210 I C -0.002 176.073 176.117 -0.070 0.000 1.078 210 I CA -1.488 59.782 61.300 -0.050 0.000 1.032 210 I CB 2.112 40.058 38.000 -0.090 0.000 1.229 210 I HN 0.879 nan 8.210 nan 0.000 0.435 211 A N 2.648 125.416 122.820 -0.087 0.000 2.589 211 A HA 0.701 5.035 4.320 0.025 0.000 0.296 211 A C -1.818 175.745 177.584 -0.034 0.000 1.062 211 A CA -0.426 51.598 52.037 -0.023 0.000 0.686 211 A CB 1.812 20.810 19.000 -0.003 0.000 1.282 211 A HN 0.655 nan 8.150 nan 0.000 0.404 212 F N 3.047 122.924 119.950 -0.122 0.000 2.427 212 F HA 0.786 5.328 4.527 0.024 0.000 0.346 212 F C -0.918 174.917 175.800 0.059 0.000 1.120 212 F CA -1.386 56.508 58.000 -0.178 0.000 1.033 212 F CB 0.821 39.739 39.000 -0.136 0.000 1.126 212 F HN 0.614 nan 8.300 nan 0.000 0.462 213 F N 5.294 124.759 119.950 -0.808 0.000 2.620 213 F HA 0.828 5.370 4.527 0.026 0.000 0.320 213 F C -1.843 173.500 175.800 -0.762 0.000 1.069 213 F CA -1.977 55.651 58.000 -0.621 0.000 0.953 213 F CB 1.089 39.862 39.000 -0.377 0.000 1.322 213 F HN 0.283 nan 8.300 nan 0.000 0.479 214 I N 2.331 122.622 120.570 -0.467 0.000 2.465 214 I HA 0.642 4.827 4.170 0.025 0.000 0.291 214 I C -0.587 175.463 176.117 -0.111 0.000 1.014 214 I CA -0.467 60.577 61.300 -0.427 0.000 1.093 214 I CB 2.123 39.937 38.000 -0.310 0.000 1.267 214 I HN 0.939 nan 8.210 nan 0.000 0.431 215 S N 4.152 119.795 115.700 -0.096 0.000 2.705 215 S HA 0.488 4.973 4.470 0.025 0.000 0.280 215 S C -1.073 173.532 174.600 0.008 0.000 1.174 215 S CA -1.162 57.055 58.200 0.028 0.000 0.823 215 S CB 1.395 64.683 63.200 0.147 0.000 1.162 215 S HN 0.626 nan 8.310 nan 0.000 0.487 216 N N 0.906 119.620 118.700 0.024 0.000 2.441 216 N HA 0.077 4.832 4.740 0.025 0.000 0.251 216 N C 1.702 177.213 175.510 0.001 0.000 1.242 216 N CA 0.137 53.198 53.050 0.018 0.000 0.898 216 N CB 0.338 38.834 38.487 0.016 0.000 1.100 216 N HN 0.918 nan 8.380 nan 0.000 0.443 217 I N -1.554 119.011 120.570 -0.008 0.000 2.315 217 I HA -0.263 3.922 4.170 0.025 0.000 0.251 217 I C 0.655 176.738 176.117 -0.057 0.000 1.125 217 I CA 1.717 62.993 61.300 -0.039 0.000 1.392 217 I CB -0.347 37.614 38.000 -0.065 0.000 1.065 217 I HN 0.457 nan 8.210 nan 0.000 0.424 218 D N 1.223 121.595 120.400 -0.046 0.000 2.587 218 D HA 0.116 4.771 4.640 0.025 0.000 0.233 218 D C 0.457 176.738 176.300 -0.032 0.000 1.213 218 D CA -0.245 53.726 54.000 -0.049 0.000 0.827 218 D CB -0.084 40.684 40.800 -0.054 0.000 1.006 218 D HN 0.281 nan 8.370 nan 0.000 0.490 219 S N 0.303 115.995 115.700 -0.013 0.000 2.576 219 S HA 0.438 4.923 4.470 0.025 0.000 0.276 219 S C 0.083 174.668 174.600 -0.026 0.000 1.339 219 S CA -0.285 57.907 58.200 -0.013 0.000 1.039 219 S CB 0.485 63.701 63.200 0.027 0.000 0.902 219 S HN 0.492 nan 8.310 nan 0.000 0.516 220 S N 3.649 119.313 115.700 -0.059 0.000 2.651 220 S HA 0.545 5.030 4.470 0.025 0.000 0.279 220 S C -0.615 173.919 174.600 -0.111 0.000 1.148 220 S CA -1.034 57.124 58.200 -0.070 0.000 0.837 220 S CB 0.411 63.578 63.200 -0.054 0.000 1.138 220 S HN 0.663 nan 8.310 nan 0.000 0.478 221 I N 2.729 123.232 120.570 -0.111 0.000 2.671 221 I HA 0.183 4.367 4.170 0.025 0.000 0.285 221 I C -1.978 174.076 176.117 -0.105 0.000 1.148 221 I CA -1.278 59.942 61.300 -0.132 0.000 1.386 221 I CB -0.351 37.581 38.000 -0.112 0.000 1.406 221 I HN 0.462 nan 8.210 nan 0.000 0.540 222 P HA 0.037 nan 4.420 nan 0.000 0.269 222 P C -0.439 176.825 177.300 -0.060 0.000 1.215 222 P CA -0.353 62.700 63.100 -0.078 0.000 0.780 222 P CB 0.345 32.000 31.700 -0.077 0.000 0.898 223 S N -0.014 115.661 115.700 -0.041 0.000 2.533 223 S HA 0.414 4.898 4.470 0.025 0.000 0.282 223 S C 1.202 175.786 174.600 -0.027 0.000 1.304 223 S CA 0.094 58.275 58.200 -0.032 0.000 1.063 223 S CB -0.242 62.944 63.200 -0.024 0.000 0.881 223 S HN 1.001 nan 8.310 nan 0.000 0.493 224 G N 2.061 110.846 108.800 -0.026 0.000 2.176 224 G HA2 -0.294 3.680 3.960 0.025 0.000 0.252 224 G HA3 -0.294 3.680 3.960 0.025 0.000 0.252 224 G C 0.451 175.338 174.900 -0.023 0.000 1.024 224 G CA 0.157 45.245 45.100 -0.020 0.000 0.755 224 G HN 1.555 nan 8.290 nan 0.000 0.507 225 S N -0.351 115.326 115.700 -0.038 0.000 2.679 225 S HA 0.378 4.863 4.470 0.025 0.000 0.233 225 S C 1.095 175.661 174.600 -0.056 0.000 0.951 225 S CA 0.686 58.858 58.200 -0.046 0.000 0.973 225 S CB -0.067 63.079 63.200 -0.090 0.000 0.778 225 S HN 1.388 nan 8.310 nan 0.000 0.477 226 T N -0.954 113.575 114.554 -0.041 0.000 2.856 226 T HA 0.563 4.928 4.350 0.025 0.000 0.306 226 T C 1.382 176.045 174.700 -0.062 0.000 1.062 226 T CA -0.019 62.062 62.100 -0.032 0.000 1.083 226 T CB 0.405 69.272 68.868 -0.002 0.000 0.984 226 T HN 1.003 nan 8.240 nan 0.000 0.542 227 G N 2.185 110.956 108.800 -0.050 0.000 2.602 227 G HA2 -0.433 3.542 3.960 0.025 0.000 0.310 227 G HA3 -0.433 3.542 3.960 0.025 0.000 0.310 227 G C 0.917 175.344 174.900 -0.790 0.000 1.183 227 G CA 0.795 45.772 45.100 -0.205 0.000 0.979 227 G HN 1.029 nan 8.290 nan 0.000 0.545 228 R N 0.755 120.750 120.500 -0.842 0.000 2.159 228 R HA 0.094 4.449 4.340 0.025 0.000 0.237 228 R C 2.431 178.557 176.300 -0.292 0.000 1.131 228 R CA 1.819 57.502 56.100 -0.696 0.000 0.982 228 R CB -0.430 29.686 30.300 -0.308 0.000 0.868 228 R HN 0.562 nan 8.270 nan 0.000 0.453 229 L N 1.141 122.265 121.223 -0.166 0.000 2.610 229 L HA 0.054 4.409 4.340 0.025 0.000 0.232 229 L C 0.816 177.714 176.870 0.047 0.000 1.149 229 L CA 0.093 54.950 54.840 0.027 0.000 0.872 229 L CB -0.210 41.873 42.059 0.039 0.000 0.992 229 L HN 0.248 nan 8.230 nan 0.000 0.447 230 L N 0.207 121.380 121.223 -0.083 0.000 4.436 230 L HA -0.355 4.000 4.340 0.025 0.000 0.436 230 L C 1.345 178.113 176.870 -0.171 0.000 1.128 230 L CA 0.620 55.400 54.840 -0.099 0.000 0.973 230 L CB -2.285 39.747 42.059 -0.046 0.000 1.899 230 L HN 0.557 nan 8.230 nan 0.000 1.002 231 G N -1.658 107.039 108.800 -0.171 0.000 2.179 231 G HA2 -0.323 3.652 3.960 0.025 0.000 0.260 231 G HA3 -0.323 3.652 3.960 0.025 0.000 0.260 231 G C 0.657 175.323 174.900 -0.391 0.000 0.977 231 G CA 0.485 45.444 45.100 -0.234 0.000 0.641 231 G HN 0.381 nan 8.290 nan 0.000 0.533 232 L N -1.666 119.263 121.223 -0.491 0.000 2.269 232 L HA 0.436 4.791 4.340 0.025 0.000 0.200 232 L C 1.014 177.367 176.870 -0.862 0.000 1.069 232 L CA 0.354 54.664 54.840 -0.882 0.000 0.804 232 L CB -0.048 41.232 42.059 -1.298 0.000 0.987 232 L HN 0.143 nan 8.230 nan 0.000 0.468 233 F N 0.486 120.348 119.950 -0.147 0.000 2.450 233 F HA 0.348 4.889 4.527 0.025 0.000 0.332 233 F C -1.532 174.214 175.800 -0.090 0.000 1.093 233 F CA -2.287 55.651 58.000 -0.102 0.000 1.003 233 F CB 0.284 39.233 39.000 -0.084 0.000 1.151 233 F HN -0.230 nan 8.300 nan 0.000 0.474 234 P HA 0.041 nan 4.420 nan 0.000 0.240 234 P C -0.581 176.740 177.300 0.036 0.000 1.190 234 P CA 0.973 64.091 63.100 0.030 0.000 0.781 234 P CB 0.941 32.648 31.700 0.012 0.000 0.931 235 D N -1.556 118.880 120.400 0.061 0.000 2.694 235 D HA 0.298 4.953 4.640 0.025 0.000 0.260 235 D C -1.160 175.138 176.300 -0.003 0.000 1.250 235 D CA -0.557 53.456 54.000 0.022 0.000 0.763 235 D CB 1.648 42.454 40.800 0.009 0.000 1.311 235 D HN -0.205 nan 8.370 nan 0.000 0.420 236 A N 1.705 124.504 122.820 -0.036 0.000 2.798 236 A HA 0.503 4.838 4.320 0.025 0.000 0.316 236 A C -0.130 177.412 177.584 -0.070 0.000 1.506 236 A CA -0.093 51.896 52.037 -0.080 0.000 1.162 236 A CB -0.592 18.361 19.000 -0.077 0.000 1.138 236 A HN 0.352 nan 8.150 nan 0.000 0.532 237 N N 0.000 118.653 118.700 -0.079 0.000 1.763 237 N HA 0.000 4.755 4.740 0.025 0.000 0.220 237 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 237 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667