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 2paa_1_B DATA FIRST_RESID 4 DATA SEQUENCE AKLTLDKVDL KGKRVIMRVD FNVPMKNNQI TNNQRIKAAI PSIKHCLDNG DATA SEQUENCE AKSVVLMSHL GRPDGIPMPD KYSLEPVADE LKSLLNKDVI FLKDCVGPEV DATA SEQUENCE EQACANPDNG SIILLENLRF HVEEEGKGKD SSGKKISADP AKVEAFRASL DATA SEQUENCE SKLGDVYVND AFGTAHRAHS SMVGVNLPQK ASGFLMKKEL DYFSKALEKP DATA SEQUENCE ERPFLAILGG AKVKDKIQLI KNMLDKVNFM IIGGGMAYTF LKELKNMQIG DATA SEQUENCE ASLFDEEGAT IVKEIMEKAE KNGVKIVFPV DFVTGDKFDE NAKVGQATIE DATA SEQUENCE SGIPSGWMGL DCGPESIKIN AQIVAQAKLI VWNGPIGVFE WDAFAKGTKA DATA SEQUENCE LMDEVVKATS NGCVTIIGXX XXXXXXXXXX XXXKVSHVST GGGASLELLE DATA SEQUENCE GKILPGVEAL SNM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.046 52.037 0.015 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 K N 0.313 120.729 120.400 0.027 0.000 2.166 5 K HA 0.633 4.955 4.320 0.003 0.000 0.245 5 K C -0.621 175.998 176.600 0.031 0.000 0.967 5 K CA -0.768 55.539 56.287 0.035 0.000 0.863 5 K CB 1.854 34.383 32.500 0.047 0.000 1.107 5 K HN 0.338 nan 8.250 nan 0.000 0.436 6 L N 0.903 122.147 121.223 0.035 0.000 2.482 6 L HA 0.149 4.491 4.340 0.003 0.000 0.273 6 L C -0.277 176.613 176.870 0.032 0.000 1.228 6 L CA 1.170 56.030 54.840 0.033 0.000 0.827 6 L CB 0.461 42.542 42.059 0.036 0.000 1.099 6 L HN 0.661 nan 8.230 nan 0.000 0.494 7 T N 3.870 118.445 114.554 0.034 0.000 2.900 7 T HA 0.285 4.637 4.350 0.003 0.000 0.303 7 T C 1.075 175.807 174.700 0.052 0.000 1.142 7 T CA -0.663 61.464 62.100 0.045 0.000 1.007 7 T CB 1.359 70.261 68.868 0.057 0.000 1.156 7 T HN 0.609 nan 8.240 nan 0.000 0.490 8 L N 1.424 122.673 121.223 0.042 0.000 1.991 8 L HA -0.239 4.103 4.340 0.003 0.000 0.221 8 L C 2.331 179.270 176.870 0.115 0.000 1.079 8 L CA 2.342 57.194 54.840 0.021 0.000 0.778 8 L CB -0.347 41.590 42.059 -0.204 0.000 0.893 8 L HN 0.891 nan 8.230 nan 0.000 0.437 9 D N -1.115 119.361 120.400 0.128 0.000 2.411 9 D HA -0.187 4.454 4.640 0.003 0.000 0.226 9 D C 1.309 177.670 176.300 0.101 0.000 0.988 9 D CA 0.942 54.999 54.000 0.094 0.000 0.938 9 D CB -0.202 40.609 40.800 0.018 0.000 0.883 9 D HN 0.251 nan 8.370 nan 0.000 0.525 10 K N -0.043 120.408 120.400 0.084 0.000 2.402 10 K HA 0.225 4.547 4.320 0.003 0.000 0.204 10 K C -0.117 176.519 176.600 0.059 0.000 1.056 10 K CA -0.207 56.116 56.287 0.060 0.000 1.069 10 K CB 1.714 34.238 32.500 0.039 0.000 0.888 10 K HN 0.111 nan 8.250 nan 0.000 0.546 11 V N 1.421 121.380 119.914 0.075 0.000 2.612 11 V HA 0.211 4.333 4.120 0.003 0.000 0.301 11 V C -0.520 175.609 176.094 0.058 0.000 1.046 11 V CA -0.995 61.339 62.300 0.056 0.000 0.946 11 V CB 1.967 33.817 31.823 0.045 0.000 1.003 11 V HN 0.050 nan 8.190 nan 0.000 0.459 12 D N 2.325 122.745 120.400 0.034 0.000 2.329 12 D HA 0.528 5.170 4.640 0.003 0.000 0.232 12 D C -0.168 176.136 176.300 0.005 0.000 1.088 12 D CA -0.283 53.730 54.000 0.021 0.000 0.835 12 D CB 1.121 41.930 40.800 0.016 0.000 1.078 12 D HN 0.343 nan 8.370 nan 0.000 0.495 13 L N 2.678 123.893 121.223 -0.013 0.000 3.141 13 L HA 0.328 4.670 4.340 0.003 0.000 0.267 13 L C 0.997 177.846 176.870 -0.036 0.000 1.281 13 L CA -0.469 54.354 54.840 -0.029 0.000 1.037 13 L CB -0.413 41.616 42.059 -0.051 0.000 1.407 13 L HN 0.295 nan 8.230 nan 0.000 0.566 14 K N 0.443 120.827 120.400 -0.025 0.000 2.412 14 K HA 0.501 4.823 4.320 0.003 0.000 0.281 14 K C 1.418 178.007 176.600 -0.019 0.000 1.027 14 K CA 0.213 56.485 56.287 -0.024 0.000 0.989 14 K CB -0.377 32.113 32.500 -0.016 0.000 0.935 14 K HN 0.573 nan 8.250 nan 0.000 0.475 15 G N 1.214 110.002 108.800 -0.020 0.000 2.225 15 G HA2 -0.291 3.671 3.960 0.003 0.000 0.272 15 G HA3 -0.291 3.671 3.960 0.003 0.000 0.272 15 G C 0.239 175.131 174.900 -0.014 0.000 0.996 15 G CA 1.094 46.185 45.100 -0.015 0.000 0.710 15 G HN 0.754 nan 8.290 nan 0.000 0.522 16 K N 0.012 120.401 120.400 -0.017 0.000 2.159 16 K HA 0.444 4.766 4.320 0.003 0.000 0.266 16 K C 0.668 177.258 176.600 -0.016 0.000 0.975 16 K CA -0.839 55.439 56.287 -0.014 0.000 0.865 16 K CB 1.080 33.573 32.500 -0.011 0.000 1.087 16 K HN 0.189 nan 8.250 nan 0.000 0.446 17 R N 1.463 121.956 120.500 -0.011 0.000 2.389 17 R HA 0.202 4.544 4.340 0.003 0.000 0.295 17 R C -0.543 175.751 176.300 -0.010 0.000 1.075 17 R CA -0.378 55.715 56.100 -0.011 0.000 1.005 17 R CB 0.722 31.017 30.300 -0.008 0.000 0.987 17 R HN 0.224 nan 8.270 nan 0.000 0.452 18 V N 5.256 125.161 119.914 -0.016 0.000 2.409 18 V HA 0.270 4.392 4.120 0.003 0.000 0.291 18 V C -0.333 175.753 176.094 -0.013 0.000 1.020 18 V CA -0.861 61.427 62.300 -0.019 0.000 0.848 18 V CB 1.570 33.367 31.823 -0.044 0.000 0.990 18 V HN 0.563 nan 8.190 nan 0.000 0.430 19 I N 6.052 126.628 120.570 0.010 0.000 2.312 19 I HA 0.554 4.726 4.170 0.003 0.000 0.290 19 I C -0.321 175.794 176.117 -0.002 0.000 1.008 19 I CA -0.101 61.217 61.300 0.030 0.000 1.226 19 I CB 0.915 38.965 38.000 0.083 0.000 1.371 19 I HN 0.760 nan 8.210 nan 0.000 0.468 20 M N 7.462 127.032 119.600 -0.051 0.000 2.181 20 M HA 0.499 4.981 4.480 0.003 0.000 0.323 20 M C -0.910 175.319 176.300 -0.118 0.000 1.004 20 M CA -0.798 54.420 55.300 -0.137 0.000 0.941 20 M CB 0.889 33.400 32.600 -0.148 0.000 1.579 20 M HN 0.489 nan 8.290 nan 0.000 0.427 21 R N 4.253 124.672 120.500 -0.134 0.000 2.234 21 R HA 0.569 4.911 4.340 0.003 0.000 0.324 21 R C -1.111 175.093 176.300 -0.160 0.000 1.054 21 R CA -0.059 56.000 56.100 -0.068 0.000 0.912 21 R CB 0.344 30.680 30.300 0.061 0.000 1.030 21 R HN 0.676 nan 8.270 nan 0.000 0.455 22 V N -0.123 119.639 119.914 -0.253 0.000 3.139 22 V HA 0.576 4.698 4.120 0.003 0.000 0.310 22 V C -0.685 175.189 176.094 -0.367 0.000 1.260 22 V CA -1.029 61.045 62.300 -0.377 0.000 1.064 22 V CB 2.112 33.519 31.823 -0.693 0.000 1.160 22 V HN 0.560 nan 8.190 nan 0.000 0.470 23 D N -0.270 119.917 120.400 -0.355 0.000 2.441 23 D HA 0.452 5.094 4.640 0.003 0.000 0.231 23 D C -0.608 175.672 176.300 -0.034 0.000 1.073 23 D CA -0.375 53.515 54.000 -0.182 0.000 0.850 23 D CB 0.643 41.414 40.800 -0.049 0.000 1.062 23 D HN 0.563 nan 8.370 nan 0.000 0.524 24 F N 2.229 122.111 119.950 -0.113 0.000 2.764 24 F HA 0.144 4.673 4.527 0.003 0.000 0.310 24 F C 1.266 177.006 175.800 -0.100 0.000 1.124 24 F CA -0.678 57.277 58.000 -0.076 0.000 1.252 24 F CB 0.551 39.523 39.000 -0.047 0.000 1.010 24 F HN 0.205 nan 8.300 nan 0.000 0.518 25 N N 2.432 121.138 118.700 0.010 0.000 3.115 25 N HA 0.010 4.752 4.740 0.003 0.000 0.305 25 N C -0.048 175.476 175.510 0.024 0.000 1.305 25 N CA 0.029 53.053 53.050 -0.043 0.000 1.154 25 N CB -0.414 37.984 38.487 -0.148 0.000 1.454 25 N HN 0.111 nan 8.380 nan 0.000 0.551 26 V N -0.977 118.964 119.914 0.045 0.000 2.924 26 V HA 0.457 4.579 4.120 0.003 0.000 0.305 26 V C -2.067 174.052 176.094 0.042 0.000 1.073 26 V CA -1.821 60.502 62.300 0.038 0.000 1.098 26 V CB 0.220 32.052 31.823 0.015 0.000 1.000 26 V HN 0.205 nan 8.190 nan 0.000 0.484 27 P HA 0.422 nan 4.420 nan 0.000 0.271 27 P C -0.628 176.705 177.300 0.057 0.000 1.216 27 P CA 0.065 63.197 63.100 0.054 0.000 0.771 27 P CB 0.511 32.240 31.700 0.048 0.000 0.864 28 M N 2.435 122.084 119.600 0.082 0.000 2.271 28 M HA 0.567 5.049 4.480 0.003 0.000 0.285 28 M C -1.027 175.327 176.300 0.091 0.000 1.059 28 M CA -0.422 54.926 55.300 0.081 0.000 0.940 28 M CB 1.774 34.433 32.600 0.098 0.000 1.636 28 M HN 0.153 nan 8.290 nan 0.000 0.460 29 K N 3.109 123.545 120.400 0.059 0.000 2.449 29 K HA 0.534 4.856 4.320 0.003 0.000 0.257 29 K C -0.356 176.261 176.600 0.028 0.000 0.989 29 K CA -0.556 55.760 56.287 0.048 0.000 0.916 29 K CB 0.367 32.890 32.500 0.039 0.000 1.136 29 K HN 0.879 nan 8.250 nan 0.000 0.439 30 N N 3.358 122.070 118.700 0.019 0.000 2.568 30 N HA -0.156 4.586 4.740 0.003 0.000 0.277 30 N C -0.655 174.857 175.510 0.004 0.000 1.200 30 N CA 0.735 53.785 53.050 0.000 0.000 0.702 30 N CB -0.655 37.830 38.487 -0.003 0.000 0.889 30 N HN 0.886 nan 8.380 nan 0.000 0.546 31 N N -0.366 118.341 118.700 0.012 0.000 2.685 31 N HA -0.263 4.478 4.740 0.003 0.000 0.251 31 N C -0.058 175.450 175.510 -0.005 0.000 1.020 31 N CA 1.415 54.470 53.050 0.010 0.000 0.762 31 N CB -0.337 38.148 38.487 -0.002 0.000 0.958 31 N HN 0.762 nan 8.380 nan 0.000 0.539 32 Q N 0.086 119.889 119.800 0.005 0.000 2.274 32 Q HA 0.491 4.832 4.340 0.003 0.000 0.268 32 Q C -0.622 175.380 176.000 0.003 0.000 1.015 32 Q CA -0.529 55.271 55.803 -0.004 0.000 0.775 32 Q CB 1.139 29.875 28.738 -0.002 0.000 1.256 32 Q HN 0.246 nan 8.270 nan 0.000 0.442 33 I N 3.317 123.880 120.570 -0.011 0.000 2.517 33 I HA 0.064 4.236 4.170 0.003 0.000 0.285 33 I C 1.174 177.291 176.117 0.001 0.000 1.106 33 I CA 0.329 61.624 61.300 -0.008 0.000 1.402 33 I CB 0.992 38.973 38.000 -0.032 0.000 1.399 33 I HN 0.825 nan 8.210 nan 0.000 0.535 34 T N 0.981 115.543 114.554 0.013 0.000 3.069 34 T HA 0.141 4.492 4.350 0.003 0.000 0.252 34 T C 0.441 175.149 174.700 0.015 0.000 1.053 34 T CA -0.240 61.869 62.100 0.016 0.000 0.964 34 T CB -0.118 68.765 68.868 0.026 0.000 1.005 34 T HN 0.577 nan 8.240 nan 0.000 0.532 35 N N 1.727 120.434 118.700 0.011 0.000 2.839 35 N HA 0.097 4.839 4.740 0.003 0.000 0.258 35 N C -1.052 174.461 175.510 0.005 0.000 1.150 35 N CA -0.288 52.768 53.050 0.011 0.000 0.957 35 N CB 1.380 39.878 38.487 0.020 0.000 1.560 35 N HN 0.273 nan 8.380 nan 0.000 0.588 36 N N 1.925 120.624 118.700 -0.002 0.000 2.251 36 N HA 0.007 4.749 4.740 0.003 0.000 0.217 36 N C 1.131 176.647 175.510 0.011 0.000 1.124 36 N CA 0.381 53.425 53.050 -0.009 0.000 0.843 36 N CB -0.036 38.437 38.487 -0.025 0.000 1.024 36 N HN 0.609 nan 8.380 nan 0.000 0.501 37 Q N 1.341 121.152 119.800 0.019 0.000 2.077 37 Q HA -0.130 4.212 4.340 0.003 0.000 0.206 37 Q C 2.198 178.227 176.000 0.047 0.000 0.989 37 Q CA 2.024 57.843 55.803 0.026 0.000 0.853 37 Q CB -0.813 27.937 28.738 0.019 0.000 0.907 37 Q HN 0.327 nan 8.270 nan 0.000 0.418 38 R N 0.122 120.660 120.500 0.063 0.000 2.096 38 R HA 0.060 4.402 4.340 0.003 0.000 0.235 38 R C 2.276 178.678 176.300 0.170 0.000 1.127 38 R CA 1.541 57.705 56.100 0.106 0.000 0.968 38 R CB -0.603 29.770 30.300 0.121 0.000 0.861 38 R HN 0.730 nan 8.270 nan 0.000 0.440 39 I N 0.366 121.020 120.570 0.140 0.000 2.142 39 I HA -0.315 3.856 4.170 0.003 0.000 0.240 39 I C 1.884 178.083 176.117 0.136 0.000 1.078 39 I CA 1.509 62.898 61.300 0.150 0.000 1.343 39 I CB -0.312 37.647 38.000 -0.069 0.000 1.046 39 I HN 0.111 nan 8.210 nan 0.000 0.405 40 K N 1.141 121.585 120.400 0.073 0.000 2.152 40 K HA -0.131 4.190 4.320 0.003 0.000 0.206 40 K C 2.074 178.724 176.600 0.082 0.000 1.048 40 K CA 1.499 57.824 56.287 0.064 0.000 0.933 40 K CB -0.317 32.207 32.500 0.039 0.000 0.721 40 K HN 0.334 nan 8.250 nan 0.000 0.447 41 A N 0.840 123.713 122.820 0.089 0.000 2.209 41 A HA 0.064 4.385 4.320 0.003 0.000 0.212 41 A C 2.031 179.675 177.584 0.100 0.000 1.158 41 A CA 1.365 53.453 52.037 0.086 0.000 0.742 41 A CB -0.291 18.752 19.000 0.073 0.000 0.790 41 A HN 0.315 nan 8.150 nan 0.000 0.472 42 A N -0.703 122.193 122.820 0.126 0.000 2.252 42 A HA 0.336 4.658 4.320 0.003 0.000 0.213 42 A C 1.732 179.375 177.584 0.097 0.000 1.188 42 A CA 0.239 52.336 52.037 0.100 0.000 0.863 42 A CB -0.296 18.769 19.000 0.107 0.000 0.893 42 A HN 0.389 nan 8.150 nan 0.000 0.495 43 I N 0.593 121.233 120.570 0.116 0.000 2.194 43 I HA -0.208 3.963 4.170 0.003 0.000 0.246 43 I C -0.638 175.538 176.117 0.098 0.000 1.093 43 I CA 1.524 62.885 61.300 0.101 0.000 1.355 43 I CB -1.087 36.966 38.000 0.090 0.000 1.046 43 I HN 0.188 nan 8.210 nan 0.000 0.413 44 P HA -0.148 nan 4.420 nan 0.000 0.215 44 P C 1.824 179.230 177.300 0.176 0.000 1.157 44 P CA 1.611 64.839 63.100 0.213 0.000 0.874 44 P CB 0.045 31.918 31.700 0.288 0.000 0.790 45 S N -0.850 114.852 115.700 0.003 0.000 2.356 45 S HA -0.128 4.344 4.470 0.003 0.000 0.223 45 S C 1.889 176.388 174.600 -0.168 0.000 1.032 45 S CA 1.133 59.119 58.200 -0.357 0.000 1.005 45 S CB -1.134 61.863 63.200 -0.338 0.000 0.867 45 S HN 0.109 nan 8.310 nan 0.000 0.449 46 I N 1.369 121.903 120.570 -0.059 0.000 2.208 46 I HA -0.239 3.932 4.170 0.003 0.000 0.245 46 I C 2.446 178.563 176.117 -0.001 0.000 1.097 46 I CA 1.280 62.566 61.300 -0.024 0.000 1.363 46 I CB -0.341 37.674 38.000 0.026 0.000 1.051 46 I HN 0.221 nan 8.210 nan 0.000 0.413 47 K N -0.240 120.185 120.400 0.042 0.000 2.057 47 K HA -0.244 4.078 4.320 0.003 0.000 0.206 47 K C 2.202 178.841 176.600 0.066 0.000 1.050 47 K CA 1.633 57.956 56.287 0.060 0.000 0.935 47 K CB -0.353 32.204 32.500 0.094 0.000 0.715 47 K HN 0.349 nan 8.250 nan 0.000 0.439 48 H N 0.456 119.535 119.070 0.015 0.000 2.353 48 H HA -0.119 4.439 4.556 0.003 0.000 0.300 48 H C 1.959 177.270 175.328 -0.029 0.000 1.090 48 H CA 1.877 57.943 56.048 0.029 0.000 1.327 48 H CB -0.388 29.391 29.762 0.028 0.000 1.383 48 H HN 0.156 nan 8.280 nan 0.000 0.508 49 C N 0.161 119.356 119.300 -0.175 0.000 2.413 49 C HA -0.115 4.346 4.460 0.003 0.000 0.276 49 C C 2.963 177.855 174.990 -0.164 0.000 1.248 49 C CA 1.076 59.974 59.018 -0.200 0.000 1.742 49 C CB -1.143 26.531 27.740 -0.111 0.000 2.017 49 C HN 0.574 nan 8.230 nan 0.000 0.481 50 L N 0.548 121.712 121.223 -0.098 0.000 2.027 50 L HA -0.121 4.220 4.340 0.003 0.000 0.206 50 L C 1.906 178.731 176.870 -0.074 0.000 1.074 50 L CA 1.524 56.325 54.840 -0.064 0.000 0.745 50 L CB -0.818 41.225 42.059 -0.026 0.000 0.898 50 L HN 0.267 nan 8.230 nan 0.000 0.433 51 D N -0.061 120.291 120.400 -0.080 0.000 2.392 51 D HA -0.099 4.542 4.640 0.003 0.000 0.228 51 D C 0.497 176.734 176.300 -0.104 0.000 1.003 51 D CA 0.780 54.743 54.000 -0.063 0.000 0.917 51 D CB -0.292 40.501 40.800 -0.013 0.000 0.890 51 D HN 0.319 nan 8.370 nan 0.000 0.532 52 N N -1.019 117.574 118.700 -0.179 0.000 2.433 52 N HA 0.340 5.082 4.740 0.003 0.000 0.270 52 N C 0.695 176.139 175.510 -0.109 0.000 1.354 52 N CA 0.133 53.084 53.050 -0.165 0.000 0.889 52 N CB 1.428 39.740 38.487 -0.292 0.000 1.285 52 N HN 0.011 nan 8.380 nan 0.000 0.503 53 G N -0.181 108.572 108.800 -0.078 0.000 2.159 53 G HA2 -0.275 3.687 3.960 0.003 0.000 0.256 53 G HA3 -0.275 3.687 3.960 0.003 0.000 0.256 53 G C 0.381 175.252 174.900 -0.049 0.000 0.977 53 G CA 0.008 45.077 45.100 -0.052 0.000 0.652 53 G HN 0.616 nan 8.290 nan 0.000 0.531 54 A N 0.031 122.812 122.820 -0.064 0.000 2.540 54 A HA 0.518 4.839 4.320 0.003 0.000 0.239 54 A C 1.394 178.958 177.584 -0.033 0.000 1.061 54 A CA 1.540 53.546 52.037 -0.051 0.000 0.758 54 A CB 0.279 19.243 19.000 -0.061 0.000 0.991 54 A HN 0.546 nan 8.150 nan 0.000 0.502 55 K N 0.738 121.124 120.400 -0.024 0.000 2.103 55 K HA -0.043 4.279 4.320 0.003 0.000 0.204 55 K C 0.573 177.165 176.600 -0.014 0.000 1.052 55 K CA 1.475 57.752 56.287 -0.016 0.000 0.945 55 K CB -0.087 32.406 32.500 -0.013 0.000 0.722 55 K HN 0.985 nan 8.250 nan 0.000 0.443 56 S N -1.926 113.765 115.700 -0.016 0.000 2.636 56 S HA 0.442 4.914 4.470 0.003 0.000 0.268 56 S C -1.285 173.306 174.600 -0.014 0.000 1.159 56 S CA -1.157 57.036 58.200 -0.010 0.000 0.815 56 S CB 2.123 65.320 63.200 -0.005 0.000 1.130 56 S HN -0.167 nan 8.310 nan 0.000 0.471 57 V N 1.269 121.180 119.914 -0.006 0.000 2.524 57 V HA 0.560 4.681 4.120 0.003 0.000 0.297 57 V C -0.880 175.217 176.094 0.006 0.000 1.035 57 V CA -0.614 61.682 62.300 -0.008 0.000 0.867 57 V CB 1.539 33.357 31.823 -0.008 0.000 1.004 57 V HN 0.841 nan 8.190 nan 0.000 0.426 58 V N 6.332 126.246 119.914 0.000 0.000 2.394 58 V HA 0.480 4.601 4.120 0.003 0.000 0.282 58 V C -0.121 175.978 176.094 0.008 0.000 1.031 58 V CA -0.442 61.864 62.300 0.009 0.000 0.881 58 V CB 1.597 33.420 31.823 -0.001 0.000 0.982 58 V HN 0.643 nan 8.190 nan 0.000 0.451 59 L N 6.747 127.993 121.223 0.038 0.000 2.272 59 L HA 0.679 5.021 4.340 0.003 0.000 0.289 59 L C -0.117 176.775 176.870 0.037 0.000 1.032 59 L CA -0.330 54.526 54.840 0.027 0.000 0.810 59 L CB 1.288 43.424 42.059 0.128 0.000 1.205 59 L HN 0.696 nan 8.230 nan 0.000 0.422 60 M N 2.177 121.769 119.600 -0.014 0.000 2.395 60 M HA 0.825 5.306 4.480 0.003 0.000 0.307 60 M C -0.732 175.560 176.300 -0.013 0.000 1.091 60 M CA -0.341 54.970 55.300 0.018 0.000 0.919 60 M CB 2.293 34.905 32.600 0.020 0.000 1.662 60 M HN 0.452 nan 8.290 nan 0.000 0.440 61 S N 0.828 116.551 115.700 0.038 0.000 2.578 61 S HA 0.503 4.975 4.470 0.003 0.000 0.272 61 S C -1.560 173.089 174.600 0.082 0.000 1.145 61 S CA -0.827 57.377 58.200 0.006 0.000 0.835 61 S CB 1.421 64.547 63.200 -0.122 0.000 1.104 61 S HN 1.048 nan 8.310 nan 0.000 0.458 62 H N 1.806 120.912 119.070 0.059 0.000 2.559 62 H HA 0.892 5.450 4.556 0.003 0.000 0.343 62 H C -1.264 174.090 175.328 0.043 0.000 1.209 62 H CA -0.900 55.174 56.048 0.042 0.000 1.287 62 H CB 1.387 31.182 29.762 0.055 0.000 1.650 62 H HN 0.515 nan 8.280 nan 0.000 0.567 63 L N 0.481 121.780 121.223 0.128 0.000 2.543 63 L HA 0.453 4.795 4.340 0.003 0.000 0.265 63 L C 0.365 177.199 176.870 -0.061 0.000 0.945 63 L CA 1.062 55.930 54.840 0.045 0.000 0.869 63 L CB 1.465 43.562 42.059 0.063 0.000 1.294 63 L HN 1.252 nan 8.230 nan 0.000 0.405 64 G N 2.674 111.398 108.800 -0.126 0.000 2.569 64 G HA2 0.199 4.161 3.960 0.003 0.000 0.259 64 G HA3 0.199 4.161 3.960 0.003 0.000 0.259 64 G C -0.171 174.489 174.900 -0.400 0.000 1.263 64 G CA 0.623 45.452 45.100 -0.450 0.000 0.928 64 G HN 1.642 nan 8.290 nan 0.000 0.572 65 R N 0.761 120.871 120.500 -0.650 0.000 2.651 65 R HA 0.743 5.085 4.340 0.003 0.000 0.282 65 R C -0.922 175.323 176.300 -0.092 0.000 1.565 65 R CA -0.010 55.951 56.100 -0.232 0.000 1.661 65 R CB 0.691 30.951 30.300 -0.067 0.000 1.189 65 R HN 0.693 nan 8.270 nan 0.000 0.621 66 P HA 0.020 nan 4.420 nan 0.000 0.222 66 P C -0.868 176.516 177.300 0.140 0.000 1.157 66 P CA 0.334 63.587 63.100 0.255 0.000 0.816 66 P CB 0.239 32.219 31.700 0.467 0.000 0.813 67 D N 0.230 120.677 120.400 0.079 0.000 3.133 67 D HA -0.126 4.516 4.640 0.003 0.000 0.239 67 D C 1.045 177.353 176.300 0.012 0.000 1.136 67 D CA 1.406 55.423 54.000 0.029 0.000 0.898 67 D CB -1.799 39.013 40.800 0.020 0.000 0.959 67 D HN 0.445 nan 8.370 nan 0.000 0.415 68 G N 0.324 109.131 108.800 0.010 0.000 2.187 68 G HA2 -0.313 3.649 3.960 0.003 0.000 0.261 68 G HA3 -0.313 3.649 3.960 0.003 0.000 0.261 68 G C 0.397 175.270 174.900 -0.044 0.000 1.000 68 G CA 0.657 45.741 45.100 -0.027 0.000 0.718 68 G HN 0.619 nan 8.290 nan 0.000 0.519 69 I N 0.113 120.663 120.570 -0.032 0.000 2.533 69 I HA 0.329 4.501 4.170 0.003 0.000 0.290 69 I C -2.521 173.427 176.117 -0.282 0.000 1.056 69 I CA -2.696 58.534 61.300 -0.117 0.000 1.057 69 I CB 2.698 40.644 38.000 -0.090 0.000 1.240 69 I HN -0.213 nan 8.210 nan 0.000 0.423 70 P HA 0.285 nan 4.420 nan 0.000 0.271 70 P C -0.632 176.120 177.300 -0.913 0.000 1.220 70 P CA 0.001 62.556 63.100 -0.909 0.000 0.768 70 P CB 0.428 31.872 31.700 -0.426 0.000 0.848 71 M N 4.973 123.682 119.600 -1.486 0.000 3.951 71 M HA 0.176 4.658 4.480 0.003 0.000 0.444 71 M C -1.920 174.234 176.300 -0.243 0.000 1.957 71 M CA -1.040 53.907 55.300 -0.588 0.000 0.521 71 M CB 1.939 34.356 32.600 -0.305 0.000 1.436 71 M HN 0.170 nan 8.290 nan 0.000 0.525 72 P HA -0.088 nan 4.420 nan 0.000 0.236 72 P C -0.180 177.187 177.300 0.113 0.000 1.172 72 P CA 1.171 64.413 63.100 0.237 0.000 0.759 72 P CB -0.013 31.839 31.700 0.253 0.000 0.843 73 D N -0.076 120.323 120.400 -0.002 0.000 2.339 73 D HA 0.000 4.642 4.640 0.003 0.000 0.217 73 D C 1.569 177.829 176.300 -0.067 0.000 1.050 73 D CA 0.616 54.597 54.000 -0.032 0.000 0.856 73 D CB 0.164 40.926 40.800 -0.063 0.000 0.922 73 D HN 0.418 nan 8.370 nan 0.000 0.518 74 K N -2.000 118.347 120.400 -0.088 0.000 2.614 74 K HA 0.062 4.384 4.320 0.003 0.000 0.183 74 K C 0.395 176.977 176.600 -0.030 0.000 1.792 74 K CA -0.237 55.944 56.287 -0.176 0.000 1.211 74 K CB -0.057 32.173 32.500 -0.450 0.000 1.735 74 K HN 0.104 nan 8.250 nan 0.000 0.587 75 Y N 1.884 122.309 120.300 0.208 0.000 2.612 75 Y HA 0.345 4.897 4.550 0.003 0.000 0.250 75 Y C 0.486 176.578 175.900 0.320 0.000 1.175 75 Y CA -1.019 57.247 58.100 0.277 0.000 1.205 75 Y CB 1.602 40.291 38.460 0.381 0.000 1.201 75 Y HN 0.030 nan 8.280 nan 0.000 0.532 76 S N 0.865 116.827 115.700 0.437 0.000 2.549 76 S HA 0.023 4.495 4.470 0.003 0.000 0.283 76 S C 0.726 175.416 174.600 0.150 0.000 1.320 76 S CA -0.414 57.988 58.200 0.336 0.000 1.058 76 S CB 0.649 64.018 63.200 0.282 0.000 0.882 76 S HN 0.386 nan 8.310 nan 0.000 0.498 77 L N 4.586 125.893 121.223 0.141 0.000 2.599 77 L HA 0.213 4.554 4.340 0.003 0.000 0.230 77 L C 2.038 178.783 176.870 -0.207 0.000 1.141 77 L CA 0.989 55.873 54.840 0.073 0.000 0.877 77 L CB -1.098 41.095 42.059 0.223 0.000 1.009 77 L HN 0.930 nan 8.230 nan 0.000 0.447 78 E N 0.481 120.368 120.200 -0.522 0.000 2.049 78 E HA -0.228 4.124 4.350 0.003 0.000 0.198 78 E C -0.655 175.603 176.600 -0.570 0.000 1.007 78 E CA 1.679 57.381 56.400 -1.163 0.000 0.809 78 E CB -0.594 28.605 29.700 -0.834 0.000 0.749 78 E HN 0.281 nan 8.360 nan 0.000 0.450 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 1.225 178.398 177.300 -0.213 0.000 1.146 79 P CA 0.996 63.974 63.100 -0.203 0.000 0.813 79 P CB 0.082 31.711 31.700 -0.119 0.000 0.778 80 V N -0.167 119.597 119.914 -0.250 0.000 2.427 80 V HA -0.216 3.905 4.120 0.003 0.000 0.248 80 V C 2.431 178.344 176.094 -0.302 0.000 1.051 80 V CA 1.991 64.099 62.300 -0.319 0.000 1.048 80 V CB -1.627 29.933 31.823 -0.439 0.000 0.666 80 V HN 0.115 nan 8.190 nan 0.000 0.456 81 A N 0.269 122.937 122.820 -0.254 0.000 1.883 81 A HA -0.273 4.049 4.320 0.003 0.000 0.217 81 A C 2.010 179.518 177.584 -0.126 0.000 1.186 81 A CA 2.154 54.102 52.037 -0.147 0.000 0.624 81 A CB -0.685 18.236 19.000 -0.131 0.000 0.822 81 A HN 0.534 nan 8.150 nan 0.000 0.444 82 D N -0.642 119.669 120.400 -0.149 0.000 2.092 82 D HA -0.177 4.465 4.640 0.003 0.000 0.193 82 D C 1.891 178.137 176.300 -0.090 0.000 0.994 82 D CA 1.798 55.737 54.000 -0.103 0.000 0.828 82 D CB -0.482 40.255 40.800 -0.104 0.000 0.963 82 D HN 0.593 nan 8.370 nan 0.000 0.450 83 E N 0.407 120.538 120.200 -0.116 0.000 2.118 83 E HA -0.149 4.203 4.350 0.003 0.000 0.195 83 E C 1.977 178.522 176.600 -0.092 0.000 0.992 83 E CA 0.484 56.823 56.400 -0.101 0.000 0.804 83 E CB -0.377 29.248 29.700 -0.125 0.000 0.741 83 E HN 0.150 nan 8.360 nan 0.000 0.458 84 L N 0.578 121.729 121.223 -0.120 0.000 2.093 84 L HA -0.063 4.279 4.340 0.003 0.000 0.208 84 L C 1.890 178.741 176.870 -0.031 0.000 1.085 84 L CA 1.704 56.496 54.840 -0.080 0.000 0.755 84 L CB -0.206 41.794 42.059 -0.098 0.000 0.904 84 L HN 0.010 nan 8.230 nan 0.000 0.435 85 K N -1.450 118.931 120.400 -0.032 0.000 2.097 85 K HA -0.144 4.178 4.320 0.003 0.000 0.206 85 K C 2.341 178.934 176.600 -0.011 0.000 1.049 85 K CA 1.416 57.695 56.287 -0.012 0.000 0.933 85 K CB -0.289 32.202 32.500 -0.014 0.000 0.717 85 K HN 0.271 nan 8.250 nan 0.000 0.442 86 S N 0.880 116.567 115.700 -0.021 0.000 2.368 86 S HA -0.010 4.461 4.470 0.003 0.000 0.224 86 S C 1.831 176.426 174.600 -0.008 0.000 1.029 86 S CA 0.836 59.026 58.200 -0.016 0.000 0.988 86 S CB -0.072 63.114 63.200 -0.024 0.000 0.838 86 S HN 0.168 nan 8.310 nan 0.000 0.462 87 L N 0.645 121.862 121.223 -0.009 0.000 2.131 87 L HA 0.056 4.397 4.340 0.003 0.000 0.206 87 L C 2.039 178.917 176.870 0.014 0.000 1.087 87 L CA 0.509 55.350 54.840 0.003 0.000 0.767 87 L CB -0.310 41.751 42.059 0.004 0.000 0.917 87 L HN 0.307 nan 8.230 nan 0.000 0.441 88 L N -0.385 120.846 121.223 0.015 0.000 2.446 88 L HA 0.012 4.354 4.340 0.003 0.000 0.219 88 L C 1.076 177.956 176.870 0.017 0.000 1.116 88 L CA 0.808 55.662 54.840 0.023 0.000 0.844 88 L CB -1.187 40.890 42.059 0.029 0.000 0.970 88 L HN 0.515 nan 8.230 nan 0.000 0.457 89 N N 1.183 119.889 118.700 0.011 0.000 2.725 89 N HA -0.245 4.497 4.740 0.003 0.000 0.251 89 N C 0.031 175.547 175.510 0.011 0.000 1.031 89 N CA 0.584 53.639 53.050 0.009 0.000 0.720 89 N CB -0.350 38.143 38.487 0.010 0.000 0.930 89 N HN 0.430 nan 8.380 nan 0.000 0.543 90 K N 0.429 120.836 120.400 0.012 0.000 2.562 90 K HA 0.191 4.513 4.320 0.003 0.000 0.267 90 K C -1.532 175.078 176.600 0.017 0.000 0.938 90 K CA -0.751 55.545 56.287 0.015 0.000 0.840 90 K CB 1.241 33.751 32.500 0.018 0.000 1.390 90 K HN 0.003 nan 8.250 nan 0.000 0.428 91 D N 1.557 121.968 120.400 0.018 0.000 2.399 91 D HA 0.201 4.843 4.640 0.003 0.000 0.241 91 D C -1.043 175.276 176.300 0.033 0.000 1.133 91 D CA 0.166 54.180 54.000 0.023 0.000 0.890 91 D CB 1.179 41.993 40.800 0.024 0.000 1.201 91 D HN 0.202 nan 8.370 nan 0.000 0.432 92 V N 4.764 124.704 119.914 0.042 0.000 2.531 92 V HA 0.313 4.435 4.120 0.003 0.000 0.301 92 V C 0.339 176.487 176.094 0.089 0.000 1.034 92 V CA -0.799 61.539 62.300 0.063 0.000 0.865 92 V CB 1.632 33.494 31.823 0.065 0.000 0.995 92 V HN 0.404 nan 8.190 nan 0.000 0.424 93 I N 5.172 125.796 120.570 0.091 0.000 2.416 93 I HA 0.262 4.434 4.170 0.003 0.000 0.288 93 I C -0.425 175.790 176.117 0.164 0.000 1.051 93 I CA 0.094 61.456 61.300 0.102 0.000 1.375 93 I CB 0.565 38.600 38.000 0.058 0.000 1.407 93 I HN 0.526 nan 8.210 nan 0.000 0.516 94 F N 7.772 127.738 119.950 0.026 0.000 2.450 94 F HA 0.627 5.156 4.527 0.003 0.000 0.332 94 F C -0.969 174.854 175.800 0.039 0.000 1.093 94 F CA -0.758 57.262 58.000 0.032 0.000 1.003 94 F CB 0.952 39.969 39.000 0.028 0.000 1.151 94 F HN 0.164 nan 8.300 nan 0.000 0.474 95 L N 6.526 127.228 121.223 -0.868 0.000 2.346 95 L HA 0.393 4.735 4.340 0.003 0.000 0.276 95 L C 0.830 177.141 176.870 -0.932 0.000 1.006 95 L CA -1.078 53.382 54.840 -0.633 0.000 0.817 95 L CB 1.908 43.782 42.059 -0.308 0.000 1.272 95 L HN 0.565 nan 8.230 nan 0.000 0.421 96 K N 0.599 120.735 120.400 -0.440 0.000 2.515 96 K HA 0.039 4.361 4.320 0.003 0.000 0.196 96 K C -0.097 176.475 176.600 -0.048 0.000 1.038 96 K CA 0.581 56.759 56.287 -0.180 0.000 0.967 96 K CB -0.136 32.368 32.500 0.006 0.000 0.780 96 K HN 0.530 nan 8.250 nan 0.000 0.483 97 D N -1.785 118.567 120.400 -0.080 0.000 2.652 97 D HA 0.160 4.802 4.640 0.003 0.000 0.285 97 D C 0.001 176.316 176.300 0.026 0.000 1.173 97 D CA -0.568 53.475 54.000 0.072 0.000 0.981 97 D CB 1.432 42.299 40.800 0.112 0.000 1.440 97 D HN 0.034 nan 8.370 nan 0.000 0.485 98 C N -0.298 119.074 119.300 0.119 0.000 3.642 98 C HA 0.683 5.145 4.460 0.003 0.000 0.305 98 C C 0.068 175.021 174.990 -0.063 0.000 1.492 98 C CA -0.096 58.941 59.018 0.031 0.000 1.809 98 C CB -0.872 26.931 27.740 0.105 0.000 2.639 98 C HN 0.353 nan 8.230 nan 0.000 0.672 99 V N -2.049 117.839 119.914 -0.043 0.000 3.232 99 V HA 1.018 5.140 4.120 0.003 0.000 0.303 99 V C -0.064 176.013 176.094 -0.027 0.000 1.311 99 V CA -0.013 62.224 62.300 -0.105 0.000 1.061 99 V CB 0.658 32.381 31.823 -0.168 0.000 1.085 99 V HN 1.727 nan 8.190 nan 0.000 0.447 100 G N 1.044 109.826 108.800 -0.029 0.000 2.484 100 G HA2 0.177 4.139 3.960 0.003 0.000 0.685 100 G HA3 0.177 4.139 3.960 0.003 0.000 0.685 100 G C -2.479 172.416 174.900 -0.008 0.000 1.294 100 G CA -0.006 45.095 45.100 0.002 0.000 0.879 100 G HN 0.728 nan 8.290 nan 0.000 0.646 101 P HA -0.099 nan 4.420 nan 0.000 0.214 101 P C 1.660 178.956 177.300 -0.007 0.000 1.169 101 P CA 2.167 65.264 63.100 -0.004 0.000 0.908 101 P CB 0.048 31.750 31.700 0.003 0.000 0.791 102 E N -0.717 119.482 120.200 -0.001 0.000 2.070 102 E HA -0.156 4.196 4.350 0.003 0.000 0.197 102 E C 2.011 178.602 176.600 -0.014 0.000 1.004 102 E CA 1.250 57.648 56.400 -0.004 0.000 0.805 102 E CB -1.296 28.404 29.700 0.001 0.000 0.744 102 E HN 0.027 nan 8.360 nan 0.000 0.451 103 V N 1.271 121.174 119.914 -0.019 0.000 2.295 103 V HA -0.272 3.850 4.120 0.003 0.000 0.246 103 V C 2.042 178.115 176.094 -0.035 0.000 1.049 103 V CA 2.083 64.363 62.300 -0.034 0.000 1.024 103 V CB -0.528 31.271 31.823 -0.041 0.000 0.648 103 V HN 0.277 nan 8.190 nan 0.000 0.447 104 E N -0.275 119.905 120.200 -0.034 0.000 2.077 104 E HA -0.317 4.035 4.350 0.003 0.000 0.193 104 E C 2.253 178.838 176.600 -0.024 0.000 0.989 104 E CA 1.450 57.830 56.400 -0.034 0.000 0.800 104 E CB -0.175 29.505 29.700 -0.033 0.000 0.746 104 E HN 0.509 nan 8.360 nan 0.000 0.452 105 Q N 0.940 120.729 119.800 -0.018 0.000 2.096 105 Q HA -0.137 4.205 4.340 0.003 0.000 0.204 105 Q C 1.968 177.960 176.000 -0.012 0.000 0.982 105 Q CA 1.943 57.739 55.803 -0.013 0.000 0.850 105 Q CB -0.363 28.370 28.738 -0.009 0.000 0.901 105 Q HN 0.260 nan 8.270 nan 0.000 0.422 106 A N -1.232 121.579 122.820 -0.015 0.000 2.015 106 A HA -0.133 4.189 4.320 0.003 0.000 0.219 106 A C 2.089 179.665 177.584 -0.013 0.000 1.163 106 A CA 1.435 53.465 52.037 -0.013 0.000 0.646 106 A CB -0.544 18.446 19.000 -0.017 0.000 0.806 106 A HN 0.575 nan 8.150 nan 0.000 0.448 107 C N -1.572 117.718 119.300 -0.018 0.000 2.926 107 C HA 0.474 4.935 4.460 0.003 0.000 0.272 107 C C 2.933 177.913 174.990 -0.016 0.000 1.249 107 C CA -0.379 58.629 59.018 -0.017 0.000 1.691 107 C CB -0.915 26.810 27.740 -0.024 0.000 1.983 107 C HN 0.709 nan 8.230 nan 0.000 0.615 108 A N 1.678 124.489 122.820 -0.016 0.000 1.884 108 A HA -0.201 4.121 4.320 0.003 0.000 0.219 108 A C 1.147 178.724 177.584 -0.011 0.000 1.197 108 A CA 2.396 54.425 52.037 -0.014 0.000 0.637 108 A CB -0.340 18.652 19.000 -0.012 0.000 0.827 108 A HN 0.605 nan 8.150 nan 0.000 0.450 109 N N -1.024 117.671 118.700 -0.008 0.000 2.824 109 N HA 0.350 5.092 4.740 0.003 0.000 0.224 109 N C -3.293 172.214 175.510 -0.005 0.000 1.418 109 N CA -1.066 51.980 53.050 -0.006 0.000 0.743 109 N CB 0.679 39.162 38.487 -0.006 0.000 1.395 109 N HN 0.041 nan 8.380 nan 0.000 0.548 110 P HA 0.291 nan 4.420 nan 0.000 0.277 110 P C -0.770 176.530 177.300 -0.001 0.000 1.240 110 P CA -0.256 62.843 63.100 -0.001 0.000 0.798 110 P CB 0.605 32.305 31.700 -0.000 0.000 0.979 111 D N 1.133 121.534 120.400 0.001 0.000 2.472 111 D HA -0.018 4.624 4.640 0.003 0.000 0.237 111 D C 0.391 176.692 176.300 0.000 0.000 1.141 111 D CA 0.442 54.443 54.000 0.001 0.000 0.875 111 D CB -0.067 40.735 40.800 0.004 0.000 1.192 111 D HN 0.236 nan 8.370 nan 0.000 0.450 112 N N 0.794 119.493 118.700 -0.002 0.000 2.293 112 N HA 0.107 4.849 4.740 0.003 0.000 0.253 112 N C 1.272 176.781 175.510 -0.003 0.000 1.248 112 N CA 1.113 54.161 53.050 -0.004 0.000 0.845 112 N CB 0.496 38.979 38.487 -0.006 0.000 1.073 112 N HN 0.667 nan 8.380 nan 0.000 0.464 113 G N 0.781 109.578 108.800 -0.006 0.000 2.198 113 G HA2 -0.266 3.696 3.960 0.003 0.000 0.257 113 G HA3 -0.266 3.696 3.960 0.003 0.000 0.257 113 G C -0.201 174.701 174.900 0.004 0.000 1.042 113 G CA 0.138 45.236 45.100 -0.003 0.000 0.791 113 G HN 0.535 nan 8.290 nan 0.000 0.502 114 S N -0.479 115.224 115.700 0.005 0.000 2.537 114 S HA 0.684 5.155 4.470 0.003 0.000 0.275 114 S C 0.486 175.097 174.600 0.017 0.000 1.272 114 S CA -0.283 57.925 58.200 0.012 0.000 1.050 114 S CB 1.219 64.425 63.200 0.011 0.000 0.961 114 S HN 0.383 nan 8.310 nan 0.000 0.496 115 I N 3.819 124.407 120.570 0.029 0.000 2.382 115 I HA 0.441 4.613 4.170 0.003 0.000 0.286 115 I C -0.795 175.357 176.117 0.058 0.000 1.002 115 I CA -0.288 61.037 61.300 0.043 0.000 1.135 115 I CB 1.057 39.088 38.000 0.051 0.000 1.288 115 I HN 0.413 nan 8.210 nan 0.000 0.448 116 I N 6.773 127.378 120.570 0.058 0.000 2.433 116 I HA 0.367 4.539 4.170 0.003 0.000 0.292 116 I C -0.932 175.242 176.117 0.095 0.000 1.001 116 I CA -0.842 60.497 61.300 0.064 0.000 1.119 116 I CB 2.255 40.272 38.000 0.028 0.000 1.289 116 I HN 0.323 nan 8.210 nan 0.000 0.438 117 L N 7.578 128.887 121.223 0.143 0.000 2.322 117 L HA 0.584 4.925 4.340 0.003 0.000 0.281 117 L C -0.869 176.066 176.870 0.108 0.000 1.014 117 L CA -0.257 54.709 54.840 0.210 0.000 0.815 117 L CB 1.352 43.619 42.059 0.348 0.000 1.247 117 L HN 0.425 nan 8.230 nan 0.000 0.421 118 L N 2.776 124.043 121.223 0.074 0.000 2.379 118 L HA 0.475 4.816 4.340 0.003 0.000 0.269 118 L C 0.329 177.198 176.870 -0.001 0.000 1.084 118 L CA -0.863 53.953 54.840 -0.040 0.000 0.802 118 L CB 1.171 43.221 42.059 -0.015 0.000 1.175 118 L HN 0.609 nan 8.230 nan 0.000 0.448 119 E N 1.901 122.020 120.200 -0.135 0.000 2.425 119 E HA -0.083 4.269 4.350 0.003 0.000 0.258 119 E C 0.060 176.608 176.600 -0.087 0.000 1.151 119 E CA -0.158 56.219 56.400 -0.039 0.000 0.958 119 E CB 0.370 30.046 29.700 -0.041 0.000 0.968 119 E HN 0.424 nan 8.360 nan 0.000 0.451 120 N N 3.037 121.532 118.700 -0.342 0.000 2.256 120 N HA -0.146 4.596 4.740 0.003 0.000 0.277 120 N C 0.729 176.090 175.510 -0.248 0.000 1.362 120 N CA 0.414 53.178 53.050 -0.476 0.000 0.861 120 N CB 0.105 37.882 38.487 -1.184 0.000 1.136 120 N HN 0.583 nan 8.380 nan 0.000 0.492 121 L N 3.529 124.774 121.223 0.037 0.000 2.261 121 L HA -0.136 4.206 4.340 0.003 0.000 0.216 121 L C 1.672 178.690 176.870 0.247 0.000 1.114 121 L CA 1.136 56.111 54.840 0.224 0.000 0.777 121 L CB -0.043 42.160 42.059 0.240 0.000 0.910 121 L HN 0.454 nan 8.230 nan 0.000 0.440 122 R N -1.199 119.387 120.500 0.143 0.000 2.568 122 R HA 0.060 4.402 4.340 0.003 0.000 0.288 122 R C 0.594 177.062 176.300 0.280 0.000 1.077 122 R CA -0.229 55.963 56.100 0.154 0.000 1.102 122 R CB 0.176 30.537 30.300 0.102 0.000 1.278 122 R HN 0.142 nan 8.270 nan 0.000 0.560 123 F N -0.313 119.658 119.950 0.036 0.000 2.765 123 F HA 0.169 4.698 4.527 0.003 0.000 0.302 123 F C 0.195 175.792 175.800 -0.339 0.000 1.111 123 F CA -0.337 57.599 58.000 -0.106 0.000 1.359 123 F CB -0.107 38.823 39.000 -0.116 0.000 1.097 123 F HN 0.017 nan 8.300 nan 0.000 0.577 124 H N -1.787 117.337 119.070 0.090 0.000 2.547 124 H HA 0.264 4.821 4.556 0.003 0.000 0.342 124 H C 0.852 176.022 175.328 -0.264 0.000 1.048 124 H CA -0.334 55.620 56.048 -0.156 0.000 1.204 124 H CB 2.584 32.101 29.762 -0.409 0.000 1.493 124 H HN -0.184 nan 8.280 nan 0.000 0.511 125 V N 3.060 122.896 119.914 -0.131 0.000 2.688 125 V HA -0.215 3.906 4.120 0.003 0.000 0.256 125 V C 1.145 177.093 176.094 -0.244 0.000 1.084 125 V CA 2.001 64.209 62.300 -0.153 0.000 1.103 125 V CB -0.157 31.600 31.823 -0.110 0.000 0.688 125 V HN 0.758 nan 8.190 nan 0.000 0.480 126 E N 0.116 120.075 120.200 -0.403 0.000 2.268 126 E HA -0.197 4.155 4.350 0.003 0.000 0.195 126 E C 1.949 178.322 176.600 -0.379 0.000 0.995 126 E CA 1.129 57.249 56.400 -0.467 0.000 0.836 126 E CB -0.209 29.064 29.700 -0.712 0.000 0.763 126 E HN 0.768 nan 8.360 nan 0.000 0.491 127 E N 1.461 121.429 120.200 -0.387 0.000 2.028 127 E HA -0.185 4.167 4.350 0.003 0.000 0.191 127 E C 1.269 177.629 176.600 -0.400 0.000 0.988 127 E CA 1.605 57.954 56.400 -0.086 0.000 0.799 127 E CB 0.022 29.751 29.700 0.048 0.000 0.755 127 E HN 0.380 nan 8.360 nan 0.000 0.447 128 E N -1.452 118.405 120.200 -0.571 0.000 2.400 128 E HA 0.194 4.545 4.350 0.003 0.000 0.195 128 E C 0.933 177.264 176.600 -0.448 0.000 1.012 128 E CA 0.384 56.191 56.400 -0.988 0.000 0.875 128 E CB 0.433 29.781 29.700 -0.587 0.000 0.859 128 E HN 0.407 nan 8.360 nan 0.000 0.498 129 G N 2.335 110.970 108.800 -0.274 0.000 2.143 129 G HA2 -0.311 3.651 3.960 0.003 0.000 0.249 129 G HA3 -0.311 3.651 3.960 0.003 0.000 0.249 129 G C 0.084 174.911 174.900 -0.120 0.000 0.981 129 G CA 0.846 45.852 45.100 -0.157 0.000 0.665 129 G HN 0.360 nan 8.290 nan 0.000 0.528 130 K N -2.114 118.206 120.400 -0.134 0.000 2.658 130 K HA 0.773 5.095 4.320 0.003 0.000 0.293 130 K C 0.017 176.568 176.600 -0.082 0.000 1.026 130 K CA -0.520 55.714 56.287 -0.089 0.000 0.871 130 K CB 1.192 33.654 32.500 -0.064 0.000 1.524 130 K HN 1.541 nan 8.250 nan 0.000 0.400 131 G N 0.403 109.171 108.800 -0.055 0.000 2.348 131 G HA2 0.431 4.393 3.960 0.003 0.000 0.296 131 G HA3 0.431 4.393 3.960 0.003 0.000 0.296 131 G C -1.948 172.936 174.900 -0.027 0.000 1.258 131 G CA -0.986 44.090 45.100 -0.040 0.000 0.868 131 G HN 0.496 nan 8.290 nan 0.000 0.488 132 K N 0.219 120.608 120.400 -0.019 0.000 2.477 132 K HA 0.539 4.861 4.320 0.003 0.000 0.255 132 K C -0.968 175.621 176.600 -0.019 0.000 0.952 132 K CA -0.838 55.440 56.287 -0.015 0.000 0.826 132 K CB 2.350 34.847 32.500 -0.004 0.000 1.331 132 K HN 0.729 nan 8.250 nan 0.000 0.437 133 D N -0.468 119.920 120.400 -0.019 0.000 2.469 133 D HA 0.004 4.646 4.640 0.003 0.000 0.278 133 D C 0.977 177.265 176.300 -0.021 0.000 1.231 133 D CA -0.436 53.551 54.000 -0.022 0.000 1.075 133 D CB 0.094 40.882 40.800 -0.021 0.000 1.121 133 D HN 0.370 nan 8.370 nan 0.000 0.571 134 S N -1.556 114.130 115.700 -0.023 0.000 2.447 134 S HA -0.095 4.376 4.470 0.003 0.000 0.233 134 S C 1.437 176.027 174.600 -0.016 0.000 1.006 134 S CA 0.594 58.780 58.200 -0.023 0.000 0.957 134 S CB -0.584 62.600 63.200 -0.026 0.000 0.773 134 S HN 0.328 nan 8.310 nan 0.000 0.507 135 S N 0.442 116.134 115.700 -0.013 0.000 2.577 135 S HA 0.478 4.950 4.470 0.003 0.000 0.219 135 S C 1.379 175.975 174.600 -0.007 0.000 0.962 135 S CA 0.233 58.427 58.200 -0.010 0.000 0.921 135 S CB -0.002 63.192 63.200 -0.009 0.000 0.789 135 S HN 1.014 nan 8.310 nan 0.000 0.497 136 G N 2.147 110.943 108.800 -0.006 0.000 2.162 136 G HA2 -0.291 3.671 3.960 0.003 0.000 0.260 136 G HA3 -0.291 3.671 3.960 0.003 0.000 0.260 136 G C -0.109 174.790 174.900 -0.003 0.000 0.976 136 G CA 0.033 45.132 45.100 -0.001 0.000 0.655 136 G HN 0.505 nan 8.290 nan 0.000 0.533 137 K N 0.811 121.207 120.400 -0.006 0.000 2.350 137 K HA 0.338 4.660 4.320 0.003 0.000 0.279 137 K C 0.550 177.145 176.600 -0.010 0.000 1.027 137 K CA -0.157 56.125 56.287 -0.008 0.000 0.969 137 K CB 0.856 33.350 32.500 -0.009 0.000 0.954 137 K HN 0.202 nan 8.250 nan 0.000 0.474 138 K N 3.576 123.971 120.400 -0.009 0.000 2.416 138 K HA 0.134 4.456 4.320 0.003 0.000 0.283 138 K C 0.206 176.796 176.600 -0.016 0.000 1.037 138 K CA 0.100 56.380 56.287 -0.012 0.000 0.995 138 K CB 0.104 32.598 32.500 -0.010 0.000 0.938 138 K HN 0.538 nan 8.250 nan 0.000 0.475 139 I N -1.782 118.775 120.570 -0.021 0.000 2.934 139 I HA 0.462 4.634 4.170 0.003 0.000 0.306 139 I C -0.376 175.722 176.117 -0.033 0.000 1.110 139 I CA -0.897 60.388 61.300 -0.025 0.000 1.019 139 I CB 2.180 40.164 38.000 -0.027 0.000 1.227 139 I HN 0.331 nan 8.210 nan 0.000 0.434 140 S N 2.231 117.911 115.700 -0.033 0.000 2.690 140 S HA 0.844 5.316 4.470 0.003 0.000 0.291 140 S C -0.219 174.353 174.600 -0.047 0.000 1.138 140 S CA -0.320 57.856 58.200 -0.039 0.000 1.013 140 S CB 1.471 64.652 63.200 -0.032 0.000 1.053 140 S HN 0.962 nan 8.310 nan 0.000 0.539 141 A N 2.220 125.005 122.820 -0.059 0.000 2.301 141 A HA 0.409 4.731 4.320 0.003 0.000 0.312 141 A C -0.223 177.332 177.584 -0.050 0.000 1.182 141 A CA -0.618 51.379 52.037 -0.067 0.000 0.826 141 A CB 0.354 19.294 19.000 -0.099 0.000 1.134 141 A HN 0.850 nan 8.150 nan 0.000 0.501 142 D N 2.976 123.350 120.400 -0.042 0.000 2.382 142 D HA 0.131 4.772 4.640 0.003 0.000 0.259 142 D C -1.468 174.818 176.300 -0.024 0.000 1.224 142 D CA -1.352 52.631 54.000 -0.028 0.000 0.894 142 D CB 1.114 41.901 40.800 -0.022 0.000 1.127 142 D HN 0.147 nan 8.370 nan 0.000 0.487 143 P HA -0.204 nan 4.420 nan 0.000 0.216 143 P C 0.949 178.246 177.300 -0.004 0.000 1.154 143 P CA 1.805 64.898 63.100 -0.012 0.000 0.865 143 P CB 0.216 31.910 31.700 -0.010 0.000 0.789 144 A N -0.306 122.512 122.820 -0.004 0.000 1.877 144 A HA -0.223 4.099 4.320 0.003 0.000 0.216 144 A C 2.105 179.694 177.584 0.008 0.000 1.186 144 A CA 1.831 53.869 52.037 0.001 0.000 0.620 144 A CB -1.029 17.971 19.000 -0.001 0.000 0.822 144 A HN 0.151 nan 8.150 nan 0.000 0.443 145 K N -0.465 119.937 120.400 0.003 0.000 2.211 145 K HA 0.005 4.326 4.320 0.003 0.000 0.203 145 K C 1.747 178.365 176.600 0.030 0.000 1.050 145 K CA 1.039 57.333 56.287 0.011 0.000 0.945 145 K CB -0.209 32.287 32.500 -0.007 0.000 0.732 145 K HN 0.298 nan 8.250 nan 0.000 0.451 146 V N 1.821 121.745 119.914 0.016 0.000 2.407 146 V HA -0.207 3.914 4.120 0.003 0.000 0.248 146 V C 2.103 178.255 176.094 0.095 0.000 1.055 146 V CA 1.643 63.971 62.300 0.047 0.000 1.049 146 V CB -0.317 31.512 31.823 0.011 0.000 0.662 146 V HN 0.277 nan 8.190 nan 0.000 0.455 147 E N 0.487 120.717 120.200 0.049 0.000 2.077 147 E HA -0.163 4.189 4.350 0.003 0.000 0.193 147 E C 2.363 178.985 176.600 0.037 0.000 0.989 147 E CA 1.555 57.975 56.400 0.033 0.000 0.800 147 E CB -0.558 29.150 29.700 0.013 0.000 0.746 147 E HN 0.574 nan 8.360 nan 0.000 0.452 148 A N 0.559 123.409 122.820 0.049 0.000 1.969 148 A HA -0.140 4.182 4.320 0.003 0.000 0.218 148 A C 2.046 179.667 177.584 0.062 0.000 1.169 148 A CA 0.923 52.983 52.037 0.040 0.000 0.635 148 A CB -0.688 18.335 19.000 0.040 0.000 0.810 148 A HN 0.248 nan 8.150 nan 0.000 0.445 149 F N 0.875 120.782 119.950 -0.071 0.000 2.134 149 F HA -0.139 4.390 4.527 0.003 0.000 0.299 149 F C 2.325 178.070 175.800 -0.091 0.000 1.097 149 F CA 1.753 59.691 58.000 -0.103 0.000 1.264 149 F CB -0.213 38.726 39.000 -0.102 0.000 1.001 149 F HN 0.130 nan 8.300 nan 0.000 0.479 150 R N -0.210 120.266 120.500 -0.040 0.000 2.115 150 R HA -0.010 4.332 4.340 0.003 0.000 0.226 150 R C 2.418 178.624 176.300 -0.156 0.000 1.100 150 R CA 0.932 56.943 56.100 -0.149 0.000 0.980 150 R CB -0.677 29.590 30.300 -0.056 0.000 0.875 150 R HN 0.357 nan 8.270 nan 0.000 0.445 151 A N 0.487 123.249 122.820 -0.097 0.000 1.873 151 A HA -0.163 4.159 4.320 0.003 0.000 0.215 151 A C 2.144 179.662 177.584 -0.110 0.000 1.186 151 A CA 1.736 53.722 52.037 -0.084 0.000 0.616 151 A CB -0.608 18.364 19.000 -0.047 0.000 0.823 151 A HN 0.284 nan 8.150 nan 0.000 0.442 152 S N -0.837 114.784 115.700 -0.131 0.000 2.442 152 S HA -0.040 4.432 4.470 0.003 0.000 0.236 152 S C 1.782 176.266 174.600 -0.193 0.000 1.007 152 S CA 1.268 59.382 58.200 -0.143 0.000 0.965 152 S CB -0.462 62.654 63.200 -0.140 0.000 0.773 152 S HN 0.475 nan 8.310 nan 0.000 0.504 153 L N 0.415 121.477 121.223 -0.268 0.000 2.168 153 L HA 0.093 4.435 4.340 0.003 0.000 0.203 153 L C 2.507 179.278 176.870 -0.165 0.000 1.078 153 L CA 0.825 55.508 54.840 -0.263 0.000 0.780 153 L CB -0.457 41.378 42.059 -0.372 0.000 0.939 153 L HN 0.220 nan 8.230 nan 0.000 0.451 154 S N -0.044 115.564 115.700 -0.154 0.000 2.500 154 S HA -0.120 4.352 4.470 0.003 0.000 0.239 154 S C 1.731 176.287 174.600 -0.075 0.000 0.989 154 S CA 0.995 59.128 58.200 -0.112 0.000 0.951 154 S CB -0.141 62.995 63.200 -0.108 0.000 0.759 154 S HN 0.379 nan 8.310 nan 0.000 0.523 155 K N 0.957 121.311 120.400 -0.077 0.000 2.262 155 K HA 0.214 4.536 4.320 0.003 0.000 0.200 155 K C 1.583 178.156 176.600 -0.045 0.000 1.049 155 K CA 0.347 56.602 56.287 -0.054 0.000 0.979 155 K CB -0.207 32.261 32.500 -0.054 0.000 0.773 155 K HN 0.324 nan 8.250 nan 0.000 0.474 156 L N 0.662 121.852 121.223 -0.055 0.000 2.349 156 L HA -0.091 4.251 4.340 0.003 0.000 0.220 156 L C 1.203 178.061 176.870 -0.021 0.000 1.130 156 L CA 0.633 55.448 54.840 -0.041 0.000 0.791 156 L CB -0.610 41.419 42.059 -0.051 0.000 0.918 156 L HN 0.155 nan 8.230 nan 0.000 0.444 157 G N -1.741 107.051 108.800 -0.013 0.000 2.682 157 G HA2 0.329 4.291 3.960 0.003 0.000 0.290 157 G HA3 0.329 4.291 3.960 0.003 0.000 0.290 157 G C -0.660 174.243 174.900 0.004 0.000 1.425 157 G CA -0.369 44.732 45.100 0.001 0.000 0.807 157 G HN -0.136 nan 8.290 nan 0.000 0.482 158 D N -1.209 119.196 120.400 0.008 0.000 2.388 158 D HA 0.127 4.769 4.640 0.003 0.000 0.208 158 D C 0.428 176.742 176.300 0.023 0.000 1.035 158 D CA 0.742 54.747 54.000 0.009 0.000 0.875 158 D CB 1.643 42.444 40.800 0.002 0.000 0.984 158 D HN 0.097 nan 8.370 nan 0.000 0.508 159 V N 1.324 121.257 119.914 0.033 0.000 2.638 159 V HA 0.208 4.329 4.120 0.003 0.000 0.306 159 V C -1.184 174.963 176.094 0.089 0.000 1.052 159 V CA -1.074 61.256 62.300 0.050 0.000 0.885 159 V CB 2.293 34.127 31.823 0.019 0.000 0.999 159 V HN 0.017 nan 8.190 nan 0.000 0.424 160 Y N 4.885 125.171 120.300 -0.024 0.000 2.330 160 Y HA 0.724 5.276 4.550 0.003 0.000 0.336 160 Y C -0.597 175.289 175.900 -0.025 0.000 1.036 160 Y CA -0.705 57.379 58.100 -0.028 0.000 1.125 160 Y CB 1.700 40.145 38.460 -0.026 0.000 1.194 160 Y HN 0.379 nan 8.280 nan 0.000 0.469 161 V N 6.849 126.373 119.914 -0.650 0.000 2.443 161 V HA 0.232 4.354 4.120 0.003 0.000 0.293 161 V C -0.720 174.901 176.094 -0.788 0.000 1.021 161 V CA -1.039 60.907 62.300 -0.589 0.000 0.848 161 V CB 1.348 32.992 31.823 -0.299 0.000 0.998 161 V HN 0.784 nan 8.190 nan 0.000 0.424 162 N N 3.188 121.460 118.700 -0.714 0.000 2.500 162 N HA 0.222 4.964 4.740 0.003 0.000 0.236 162 N C -0.513 174.900 175.510 -0.162 0.000 1.022 162 N CA -0.136 52.673 53.050 -0.402 0.000 0.935 162 N CB 1.250 39.639 38.487 -0.164 0.000 1.147 162 N HN 0.670 nan 8.380 nan 0.000 0.512 163 D N 2.245 122.563 120.400 -0.137 0.000 2.892 163 D HA 0.372 5.014 4.640 0.003 0.000 0.291 163 D C -0.831 175.458 176.300 -0.018 0.000 1.341 163 D CA -0.229 53.732 54.000 -0.064 0.000 0.844 163 D CB 0.007 40.742 40.800 -0.108 0.000 1.093 163 D HN 0.483 nan 8.370 nan 0.000 0.480 164 A N 0.617 123.454 122.820 0.028 0.000 3.297 164 A HA 0.185 4.507 4.320 0.003 0.000 0.304 164 A C 0.777 178.437 177.584 0.126 0.000 0.963 164 A CA -0.594 51.476 52.037 0.055 0.000 0.935 164 A CB -0.772 18.235 19.000 0.012 0.000 1.093 164 A HN 0.279 nan 8.150 nan 0.000 0.480 165 F N 1.426 121.392 119.950 0.027 0.000 2.111 165 F HA -0.206 4.323 4.527 0.003 0.000 0.300 165 F C 1.990 177.820 175.800 0.050 0.000 1.088 165 F CA 2.584 60.608 58.000 0.040 0.000 1.243 165 F CB -0.274 38.755 39.000 0.049 0.000 0.996 165 F HN 0.405 nan 8.300 nan 0.000 0.483 166 G N -1.607 107.217 108.800 0.040 0.000 2.537 166 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 166 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 166 G C 1.177 176.092 174.900 0.026 0.000 1.111 166 G CA 1.434 46.507 45.100 -0.044 0.000 0.748 166 G HN 0.468 nan 8.290 nan 0.000 0.564 167 T N -0.478 114.093 114.554 0.028 0.000 3.043 167 T HA 0.440 4.792 4.350 0.003 0.000 0.272 167 T C 2.200 176.845 174.700 -0.092 0.000 0.990 167 T CA 0.359 62.453 62.100 -0.010 0.000 0.897 167 T CB 0.748 69.615 68.868 -0.001 0.000 1.111 167 T HN 0.262 nan 8.240 nan 0.000 0.529 168 A N 2.123 124.904 122.820 -0.065 0.000 2.225 168 A HA -0.118 4.204 4.320 0.003 0.000 0.215 168 A C 1.655 179.200 177.584 -0.065 0.000 1.164 168 A CA 1.313 53.301 52.037 -0.082 0.000 0.710 168 A CB -0.934 17.989 19.000 -0.129 0.000 0.780 168 A HN 0.884 nan 8.150 nan 0.000 0.473 169 H N -3.129 115.794 119.070 -0.245 0.000 2.551 169 H HA 0.392 4.949 4.556 0.003 0.000 0.271 169 H C 0.088 175.323 175.328 -0.155 0.000 0.984 169 H CA -0.483 55.451 56.048 -0.189 0.000 1.164 169 H CB 0.274 29.910 29.762 -0.210 0.000 1.437 169 H HN 0.068 nan 8.280 nan 0.000 0.550 170 R N 1.302 121.488 120.500 -0.522 0.000 2.439 170 R HA 0.417 4.759 4.340 0.003 0.000 0.310 170 R C -0.437 175.731 176.300 -0.220 0.000 0.955 170 R CA -0.493 55.318 56.100 -0.482 0.000 0.853 170 R CB 1.458 31.212 30.300 -0.911 0.000 1.171 170 R HN 0.352 nan 8.270 nan 0.000 0.449 171 A N 3.848 126.641 122.820 -0.046 0.000 2.958 171 A HA 0.063 4.385 4.320 0.003 0.000 0.247 171 A C -0.122 177.549 177.584 0.145 0.000 1.679 171 A CA -0.026 52.032 52.037 0.034 0.000 1.345 171 A CB -0.918 18.096 19.000 0.022 0.000 1.013 171 A HN 0.510 nan 8.150 nan 0.000 0.641 172 H N -0.308 118.734 119.070 -0.047 0.000 2.679 172 H HA 0.188 4.745 4.556 0.003 0.000 0.369 172 H C 1.681 177.019 175.328 0.018 0.000 1.178 172 H CA -0.089 55.949 56.048 -0.017 0.000 1.419 172 H CB 0.740 30.488 29.762 -0.023 0.000 1.458 172 H HN 0.361 nan 8.280 nan 0.000 0.605 173 S N 0.727 116.516 115.700 0.148 0.000 2.368 173 S HA -0.225 4.247 4.470 0.003 0.000 0.226 173 S C 2.100 176.736 174.600 0.060 0.000 1.044 173 S CA 1.857 60.132 58.200 0.126 0.000 1.062 173 S CB -0.369 63.007 63.200 0.294 0.000 0.931 173 S HN 0.794 nan 8.310 nan 0.000 0.440 174 S N 0.294 116.062 115.700 0.113 0.000 2.555 174 S HA 0.113 4.584 4.470 0.003 0.000 0.230 174 S C 1.572 176.237 174.600 0.109 0.000 0.978 174 S CA 0.547 58.793 58.200 0.077 0.000 0.934 174 S CB -0.196 63.085 63.200 0.136 0.000 0.766 174 S HN 0.246 nan 8.310 nan 0.000 0.533 175 M N 1.258 120.921 119.600 0.105 0.000 2.556 175 M HA 0.222 4.704 4.480 0.003 0.000 0.264 175 M C 1.898 178.229 176.300 0.050 0.000 1.163 175 M CA 1.047 56.413 55.300 0.110 0.000 1.186 175 M CB -0.321 32.318 32.600 0.065 0.000 1.321 175 M HN 0.446 nan 8.290 nan 0.000 0.485 176 V N -4.555 115.358 119.914 -0.001 0.000 3.432 176 V HA 0.489 4.611 4.120 0.003 0.000 0.298 176 V C 1.493 177.536 176.094 -0.086 0.000 1.464 176 V CA 0.645 62.925 62.300 -0.035 0.000 1.046 176 V CB -0.503 31.318 31.823 -0.003 0.000 0.887 176 V HN 0.309 nan 8.190 nan 0.000 0.441 177 G N 0.589 109.324 108.800 -0.109 0.000 2.744 177 G HA2 0.133 4.095 3.960 0.003 0.000 0.211 177 G HA3 0.133 4.095 3.960 0.003 0.000 0.211 177 G C 0.599 175.376 174.900 -0.204 0.000 1.146 177 G CA 0.485 45.513 45.100 -0.120 0.000 0.787 177 G HN 0.397 nan 8.290 nan 0.000 0.534 178 V N 2.578 122.273 119.914 -0.364 0.000 2.382 178 V HA 0.023 4.144 4.120 0.003 0.000 0.250 178 V C 0.350 176.251 176.094 -0.322 0.000 1.069 178 V CA -0.641 61.398 62.300 -0.435 0.000 1.130 178 V CB -0.303 31.012 31.823 -0.847 0.000 1.165 178 V HN 0.281 nan 8.190 nan 0.000 0.483 179 N N 6.284 124.873 118.700 -0.186 0.000 2.434 179 N HA 0.224 4.966 4.740 0.003 0.000 0.273 179 N C -0.880 174.579 175.510 -0.085 0.000 1.210 179 N CA 0.407 53.388 53.050 -0.116 0.000 0.992 179 N CB -0.134 38.304 38.487 -0.081 0.000 1.355 179 N HN 0.651 nan 8.380 nan 0.000 0.495 180 L N 4.236 125.420 121.223 -0.065 0.000 2.445 180 L HA 0.390 4.731 4.340 0.003 0.000 0.262 180 L C -1.444 175.431 176.870 0.008 0.000 0.974 180 L CA -1.968 52.862 54.840 -0.016 0.000 0.822 180 L CB 2.423 44.495 42.059 0.021 0.000 1.339 180 L HN 0.278 nan 8.230 nan 0.000 0.409 181 P HA -0.171 nan 4.420 nan 0.000 0.213 181 P C -0.394 176.925 177.300 0.032 0.000 1.176 181 P CA 1.391 64.501 63.100 0.017 0.000 0.919 181 P CB 0.225 31.933 31.700 0.013 0.000 0.791 182 Q N 0.032 119.858 119.800 0.044 0.000 2.340 182 Q HA 0.303 4.644 4.340 0.003 0.000 0.259 182 Q C -0.471 175.590 176.000 0.101 0.000 0.964 182 Q CA -0.193 55.644 55.803 0.057 0.000 0.900 182 Q CB 1.157 29.921 28.738 0.043 0.000 1.228 182 Q HN 0.127 nan 8.270 nan 0.000 0.449 183 K N 1.759 122.233 120.400 0.122 0.000 2.425 183 K HA 0.658 4.980 4.320 0.003 0.000 0.259 183 K C -1.148 175.528 176.600 0.127 0.000 0.978 183 K CA -0.303 56.121 56.287 0.229 0.000 0.883 183 K CB 1.673 34.329 32.500 0.260 0.000 1.110 183 K HN 0.555 nan 8.250 nan 0.000 0.436 184 A N 1.508 124.348 122.820 0.034 0.000 2.413 184 A HA 0.600 4.922 4.320 0.003 0.000 0.307 184 A C -0.316 177.222 177.584 -0.077 0.000 1.087 184 A CA -0.802 51.228 52.037 -0.011 0.000 0.750 184 A CB 1.208 20.203 19.000 -0.008 0.000 1.296 184 A HN 0.663 nan 8.150 nan 0.000 0.423 185 S N 0.694 116.380 115.700 -0.022 0.000 2.585 185 S HA 0.575 5.047 4.470 0.003 0.000 0.273 185 S C 0.642 175.216 174.600 -0.043 0.000 1.339 185 S CA 0.065 58.253 58.200 -0.020 0.000 1.028 185 S CB 0.937 64.159 63.200 0.037 0.000 0.906 185 S HN 1.542 nan 8.310 nan 0.000 0.528 186 G N 0.163 108.930 108.800 -0.054 0.000 2.525 186 G HA2 0.488 4.449 3.960 0.003 0.000 0.287 186 G HA3 0.488 4.449 3.960 0.003 0.000 0.287 186 G C 0.309 175.262 174.900 0.088 0.000 1.350 186 G CA -1.056 43.986 45.100 -0.097 0.000 1.039 186 G HN 0.739 nan 8.290 nan 0.000 0.513 187 F N -1.119 118.806 119.950 -0.042 0.000 2.128 187 F HA -0.057 4.472 4.527 0.003 0.000 0.295 187 F C 2.601 178.388 175.800 -0.023 0.000 1.100 187 F CA -0.126 57.849 58.000 -0.042 0.000 1.260 187 F CB 0.035 39.010 39.000 -0.042 0.000 1.009 187 F HN 0.087 nan 8.300 nan 0.000 0.476 188 L N -0.129 121.208 121.223 0.189 0.000 2.083 188 L HA -0.242 4.100 4.340 0.003 0.000 0.209 188 L C 2.288 179.199 176.870 0.069 0.000 1.083 188 L CA 1.613 56.524 54.840 0.118 0.000 0.752 188 L CB -1.271 40.851 42.059 0.105 0.000 0.899 188 L HN 0.236 nan 8.230 nan 0.000 0.433 189 M N -0.170 119.475 119.600 0.076 0.000 2.099 189 M HA -0.210 4.271 4.480 0.003 0.000 0.262 189 M C 2.555 178.844 176.300 -0.018 0.000 1.067 189 M CA 2.208 57.537 55.300 0.048 0.000 1.124 189 M CB -0.158 32.514 32.600 0.120 0.000 1.353 189 M HN 0.146 nan 8.290 nan 0.000 0.410 190 K N 0.949 121.367 120.400 0.031 0.000 2.032 190 K HA -0.249 4.072 4.320 0.003 0.000 0.209 190 K C 1.892 178.464 176.600 -0.046 0.000 1.048 190 K CA 2.265 58.556 56.287 0.007 0.000 0.927 190 K CB -1.200 31.324 32.500 0.040 0.000 0.712 190 K HN 0.619 nan 8.250 nan 0.000 0.441 191 K N 0.213 120.591 120.400 -0.037 0.000 2.009 191 K HA -0.202 4.119 4.320 0.003 0.000 0.210 191 K C 2.245 178.747 176.600 -0.164 0.000 1.049 191 K CA 1.745 58.002 56.287 -0.050 0.000 0.929 191 K CB -0.047 32.455 32.500 0.004 0.000 0.714 191 K HN 0.512 nan 8.250 nan 0.000 0.440 192 E N 0.661 120.707 120.200 -0.257 0.000 2.058 192 E HA -0.218 4.134 4.350 0.003 0.000 0.194 192 E C 2.112 178.593 176.600 -0.199 0.000 0.997 192 E CA 1.319 57.480 56.400 -0.397 0.000 0.801 192 E CB -0.174 28.851 29.700 -1.125 0.000 0.746 192 E HN 0.423 nan 8.360 nan 0.000 0.450 193 L N 1.026 122.137 121.223 -0.187 0.000 2.217 193 L HA -0.132 4.210 4.340 0.003 0.000 0.211 193 L C 2.011 178.867 176.870 -0.024 0.000 1.107 193 L CA 0.644 55.474 54.840 -0.017 0.000 0.783 193 L CB -0.344 41.727 42.059 0.020 0.000 0.919 193 L HN -0.021 nan 8.230 nan 0.000 0.442 194 D N -0.236 120.106 120.400 -0.096 0.000 2.097 194 D HA -0.189 4.453 4.640 0.003 0.000 0.197 194 D C 2.085 178.221 176.300 -0.273 0.000 0.984 194 D CA 1.623 55.512 54.000 -0.186 0.000 0.826 194 D CB -0.096 40.553 40.800 -0.252 0.000 0.973 194 D HN 0.292 nan 8.370 nan 0.000 0.460 195 Y N -0.336 119.780 120.300 -0.307 0.000 2.206 195 Y HA -0.028 4.524 4.550 0.003 0.000 0.292 195 Y C 2.070 177.763 175.900 -0.345 0.000 1.123 195 Y CA 0.645 58.511 58.100 -0.389 0.000 1.142 195 Y CB -0.498 37.581 38.460 -0.636 0.000 1.006 195 Y HN -0.100 nan 8.280 nan 0.000 0.518 196 F N -0.410 119.549 119.950 0.016 0.000 2.805 196 F HA -0.097 4.432 4.527 0.003 0.000 0.301 196 F C 2.144 177.961 175.800 0.028 0.000 1.196 196 F CA 0.867 58.897 58.000 0.051 0.000 1.439 196 F CB -0.166 38.885 39.000 0.084 0.000 1.117 196 F HN 0.087 nan 8.300 nan 0.000 0.581 197 S N -0.892 114.859 115.700 0.085 0.000 2.599 197 S HA 0.104 4.575 4.470 0.003 0.000 0.236 197 S C 2.133 176.716 174.600 -0.029 0.000 1.077 197 S CA 0.370 58.597 58.200 0.045 0.000 0.906 197 S CB -0.328 62.882 63.200 0.017 0.000 0.804 197 S HN 0.153 nan 8.310 nan 0.000 0.497 198 K N 1.557 121.895 120.400 -0.104 0.000 2.209 198 K HA 0.419 4.741 4.320 0.003 0.000 0.204 198 K C 2.283 178.778 176.600 -0.175 0.000 1.048 198 K CA 1.444 57.633 56.287 -0.163 0.000 0.940 198 K CB -1.412 30.935 32.500 -0.255 0.000 0.729 198 K HN 0.713 nan 8.250 nan 0.000 0.451 199 A N 0.779 123.510 122.820 -0.148 0.000 1.855 199 A HA 0.185 4.507 4.320 0.003 0.000 0.213 199 A C 2.221 179.761 177.584 -0.073 0.000 1.195 199 A CA 1.168 53.083 52.037 -0.204 0.000 0.610 199 A CB -0.100 18.847 19.000 -0.088 0.000 0.837 199 A HN 0.382 nan 8.150 nan 0.000 0.444 200 L N -0.791 120.463 121.223 0.051 0.000 2.622 200 L HA 0.004 4.346 4.340 0.003 0.000 0.233 200 L C 1.699 178.600 176.870 0.050 0.000 1.156 200 L CA 0.675 55.575 54.840 0.099 0.000 0.866 200 L CB -0.305 41.833 42.059 0.131 0.000 0.980 200 L HN 0.516 nan 8.230 nan 0.000 0.448 201 E N -0.535 119.664 120.200 -0.002 0.000 2.717 201 E HA 0.064 4.416 4.350 0.003 0.000 0.204 201 E C 0.722 177.298 176.600 -0.040 0.000 0.911 201 E CA -0.076 56.317 56.400 -0.012 0.000 1.370 201 E CB 0.693 30.384 29.700 -0.016 0.000 1.315 201 E HN 0.060 nan 8.360 nan 0.000 0.643 202 K N 2.648 123.000 120.400 -0.081 0.000 2.800 202 K HA 0.235 4.557 4.320 0.003 0.000 0.185 202 K C -2.716 173.789 176.600 -0.159 0.000 1.082 202 K CA -1.968 54.260 56.287 -0.099 0.000 0.978 202 K CB 0.898 33.338 32.500 -0.100 0.000 1.364 202 K HN -0.075 nan 8.250 nan 0.000 0.592 203 P HA 0.054 nan 4.420 nan 0.000 0.271 203 P C -0.989 176.162 177.300 -0.248 0.000 1.220 203 P CA -0.072 62.811 63.100 -0.361 0.000 0.768 203 P CB 0.912 32.366 31.700 -0.411 0.000 0.848 204 E N 3.175 123.213 120.200 -0.270 0.000 1.861 204 E HA 0.128 4.480 4.350 0.003 0.000 0.263 204 E C 0.221 176.757 176.600 -0.106 0.000 1.137 204 E CA -0.156 56.152 56.400 -0.154 0.000 0.944 204 E CB -0.182 29.439 29.700 -0.132 0.000 1.092 204 E HN 0.245 nan 8.360 nan 0.000 0.420 205 R N 2.871 123.331 120.500 -0.067 0.000 2.643 205 R HA 0.160 4.502 4.340 0.003 0.000 0.270 205 R C -1.969 174.319 176.300 -0.020 0.000 1.061 205 R CA -1.548 54.534 56.100 -0.029 0.000 1.107 205 R CB -0.297 29.982 30.300 -0.034 0.000 0.999 205 R HN 0.229 nan 8.270 nan 0.000 0.460 206 P HA -0.078 nan 4.420 nan 0.000 0.265 206 P C -1.144 176.172 177.300 0.027 0.000 1.193 206 P CA 0.352 63.407 63.100 -0.074 0.000 0.765 206 P CB 0.298 32.020 31.700 0.036 0.000 0.823 207 F N 4.730 124.531 119.950 -0.249 0.000 2.347 207 F HA 0.423 4.951 4.527 0.002 0.000 0.366 207 F C -0.804 174.921 175.800 -0.125 0.000 1.107 207 F CA -1.532 56.385 58.000 -0.139 0.000 1.058 207 F CB 0.694 39.621 39.000 -0.122 0.000 1.236 207 F HN 0.116 nan 8.300 nan 0.000 0.456 208 L N 7.025 128.412 121.223 0.274 0.000 2.282 208 L HA 0.753 5.094 4.340 0.003 0.000 0.288 208 L C -0.951 175.935 176.870 0.027 0.000 1.033 208 L CA -0.170 54.746 54.840 0.126 0.000 0.807 208 L CB 1.292 43.484 42.059 0.223 0.000 1.209 208 L HN 0.577 nan 8.230 nan 0.000 0.423 209 A N 6.553 129.294 122.820 -0.132 0.000 2.288 209 A HA 0.751 5.073 4.320 0.003 0.000 0.320 209 A C -0.676 176.880 177.584 -0.048 0.000 1.217 209 A CA -0.466 51.514 52.037 -0.096 0.000 0.840 209 A CB 0.386 19.252 19.000 -0.223 0.000 1.179 209 A HN 0.714 nan 8.150 nan 0.000 0.504 210 I N 3.759 124.344 120.570 0.026 0.000 2.390 210 I HA 0.272 4.444 4.170 0.003 0.000 0.283 210 I C -0.921 175.281 176.117 0.141 0.000 1.016 210 I CA -0.087 61.197 61.300 -0.026 0.000 1.151 210 I CB 1.080 38.926 38.000 -0.257 0.000 1.293 210 I HN 0.465 nan 8.210 nan 0.000 0.458 211 L N 6.019 127.286 121.223 0.073 0.000 2.287 211 L HA 0.679 5.021 4.340 0.003 0.000 0.287 211 L C 0.711 177.665 176.870 0.140 0.000 1.022 211 L CA -0.287 54.629 54.840 0.125 0.000 0.814 211 L CB 1.534 43.624 42.059 0.052 0.000 1.217 211 L HN 0.660 nan 8.230 nan 0.000 0.420 212 G N 1.250 110.179 108.800 0.215 0.000 3.039 212 G HA2 0.799 4.761 3.960 0.003 0.000 0.159 212 G HA3 0.799 4.761 3.960 0.003 0.000 0.159 212 G C -0.164 174.830 174.900 0.157 0.000 1.284 212 G CA -0.464 44.761 45.100 0.209 0.000 0.996 212 G HN 0.928 nan 8.290 nan 0.000 0.592 213 G N -2.843 106.042 108.800 0.142 0.000 2.697 213 G HA2 0.419 4.381 3.960 0.003 0.000 0.686 213 G HA3 0.419 4.381 3.960 0.003 0.000 0.686 213 G C 0.633 175.591 174.900 0.096 0.000 1.179 213 G CA 0.362 45.521 45.100 0.099 0.000 0.765 213 G HN 1.643 nan 8.290 nan 0.000 0.649 214 A N 1.140 123.996 122.820 0.059 0.000 1.929 214 A HA 0.343 4.665 4.320 0.003 0.000 0.216 214 A C 1.334 178.954 177.584 0.059 0.000 1.176 214 A CA 2.006 54.073 52.037 0.049 0.000 0.628 214 A CB -0.040 18.955 19.000 -0.008 0.000 0.816 214 A HN 0.738 nan 8.150 nan 0.000 0.444 215 K N -1.233 119.195 120.400 0.047 0.000 2.221 215 K HA 0.526 4.848 4.320 0.003 0.000 0.243 215 K C 0.434 177.075 176.600 0.068 0.000 0.968 215 K CA -0.545 55.765 56.287 0.038 0.000 0.846 215 K CB 2.194 34.694 32.500 0.000 0.000 1.141 215 K HN -0.089 nan 8.250 nan 0.000 0.434 216 V N 1.329 121.276 119.914 0.055 0.000 2.500 216 V HA -0.120 4.002 4.120 0.003 0.000 0.243 216 V C 2.221 178.341 176.094 0.044 0.000 1.039 216 V CA 1.159 63.516 62.300 0.095 0.000 1.053 216 V CB -0.359 31.491 31.823 0.045 0.000 0.695 216 V HN 0.775 nan 8.190 nan 0.000 0.463 217 K N 1.398 121.792 120.400 -0.010 0.000 2.077 217 K HA -0.275 4.047 4.320 0.003 0.000 0.213 217 K C 1.028 177.631 176.600 0.005 0.000 1.051 217 K CA 2.446 58.721 56.287 -0.019 0.000 0.929 217 K CB -0.238 32.238 32.500 -0.039 0.000 0.715 217 K HN 0.755 nan 8.250 nan 0.000 0.451 218 D N -0.831 119.578 120.400 0.015 0.000 2.587 218 D HA 0.057 4.699 4.640 0.003 0.000 0.233 218 D C 0.174 176.495 176.300 0.037 0.000 1.213 218 D CA -0.141 53.871 54.000 0.021 0.000 0.827 218 D CB 0.755 41.563 40.800 0.014 0.000 1.006 218 D HN -0.021 nan 8.370 nan 0.000 0.490 219 K N -0.020 120.412 120.400 0.054 0.000 2.520 219 K HA 0.280 4.602 4.320 0.003 0.000 0.206 219 K C 1.149 177.798 176.600 0.082 0.000 1.122 219 K CA -0.139 56.191 56.287 0.072 0.000 1.045 219 K CB 0.728 33.286 32.500 0.096 0.000 0.932 219 K HN 0.231 nan 8.250 nan 0.000 0.571 220 I N 0.970 121.582 120.570 0.070 0.000 2.202 220 I HA -0.236 3.936 4.170 0.003 0.000 0.242 220 I C 2.332 178.484 176.117 0.059 0.000 1.091 220 I CA 1.354 62.697 61.300 0.072 0.000 1.368 220 I CB 0.007 38.035 38.000 0.048 0.000 1.058 220 I HN 0.179 nan 8.210 nan 0.000 0.410 221 Q N 0.151 119.978 119.800 0.046 0.000 2.167 221 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 221 Q C 2.243 178.270 176.000 0.046 0.000 0.970 221 Q CA 1.230 57.058 55.803 0.041 0.000 0.855 221 Q CB -0.066 28.692 28.738 0.033 0.000 0.911 221 Q HN 0.386 nan 8.270 nan 0.000 0.438 222 L N 0.642 121.896 121.223 0.051 0.000 1.988 222 L HA -0.153 4.189 4.340 0.003 0.000 0.207 222 L C 1.991 178.891 176.870 0.051 0.000 1.071 222 L CA 1.610 56.484 54.840 0.056 0.000 0.744 222 L CB -0.522 41.574 42.059 0.061 0.000 0.893 222 L HN 0.150 nan 8.230 nan 0.000 0.433 223 I N -0.383 120.220 120.570 0.054 0.000 2.163 223 I HA -0.361 3.810 4.170 0.003 0.000 0.243 223 I C 2.521 178.657 176.117 0.031 0.000 1.085 223 I CA 1.669 62.994 61.300 0.041 0.000 1.347 223 I CB -0.420 37.626 38.000 0.076 0.000 1.044 223 I HN 0.307 nan 8.210 nan 0.000 0.408 224 K N 0.323 120.750 120.400 0.046 0.000 2.026 224 K HA -0.221 4.101 4.320 0.003 0.000 0.208 224 K C 1.938 178.554 176.600 0.027 0.000 1.048 224 K CA 1.864 58.173 56.287 0.038 0.000 0.929 224 K CB -0.312 32.213 32.500 0.043 0.000 0.713 224 K HN 0.188 nan 8.250 nan 0.000 0.439 225 N N 0.276 118.997 118.700 0.034 0.000 2.166 225 N HA -0.108 4.634 4.740 0.003 0.000 0.186 225 N C 1.648 177.177 175.510 0.031 0.000 1.019 225 N CA 1.151 54.225 53.050 0.040 0.000 0.856 225 N CB 0.123 38.643 38.487 0.055 0.000 0.993 225 N HN 0.054 nan 8.380 nan 0.000 0.426 226 M N -0.083 119.523 119.600 0.012 0.000 2.123 226 M HA -0.018 4.464 4.480 0.003 0.000 0.263 226 M C 1.805 178.051 176.300 -0.090 0.000 1.069 226 M CA 0.905 56.179 55.300 -0.044 0.000 1.133 226 M CB -1.068 31.492 32.600 -0.066 0.000 1.356 226 M HN 0.198 nan 8.290 nan 0.000 0.415 227 L N 0.264 121.452 121.223 -0.059 0.000 2.556 227 L HA -0.232 4.110 4.340 0.003 0.000 0.230 227 L C 1.426 178.270 176.870 -0.044 0.000 1.163 227 L CA 0.639 55.443 54.840 -0.059 0.000 0.819 227 L CB -0.631 41.414 42.059 -0.022 0.000 0.939 227 L HN 0.296 nan 8.230 nan 0.000 0.452 228 D N -0.532 119.854 120.400 -0.025 0.000 2.355 228 D HA -0.025 4.617 4.640 0.003 0.000 0.206 228 D C 1.811 178.111 176.300 0.000 0.000 1.010 228 D CA 0.722 54.719 54.000 -0.005 0.000 0.875 228 D CB 0.365 41.174 40.800 0.016 0.000 0.966 228 D HN 0.361 nan 8.370 nan 0.000 0.512 229 K N 0.468 120.865 120.400 -0.006 0.000 2.370 229 K HA 0.124 4.446 4.320 0.003 0.000 0.194 229 K C 0.928 177.517 176.600 -0.019 0.000 1.070 229 K CA 0.058 56.382 56.287 0.062 0.000 0.998 229 K CB 1.486 34.112 32.500 0.210 0.000 0.911 229 K HN -0.022 nan 8.250 nan 0.000 0.533 230 V N -0.573 119.167 119.914 -0.289 0.000 2.997 230 V HA 0.254 4.376 4.120 0.003 0.000 0.311 230 V C 0.526 176.438 176.094 -0.303 0.000 1.066 230 V CA -0.739 61.254 62.300 -0.511 0.000 1.039 230 V CB 1.379 32.782 31.823 -0.700 0.000 1.081 230 V HN 0.039 nan 8.190 nan 0.000 0.467 231 N N 0.800 119.261 118.700 -0.397 0.000 2.428 231 N HA 0.267 5.009 4.740 0.003 0.000 0.181 231 N C -0.052 175.204 175.510 -0.425 0.000 1.028 231 N CA 0.925 53.662 53.050 -0.521 0.000 0.877 231 N CB 0.275 38.188 38.487 -0.958 0.000 1.064 231 N HN 0.731 nan 8.380 nan 0.000 0.434 232 F N 0.173 120.048 119.950 -0.125 0.000 2.561 232 F HA 0.589 5.117 4.527 0.003 0.000 0.321 232 F C 0.037 175.718 175.800 -0.197 0.000 1.065 232 F CA -1.114 56.803 58.000 -0.139 0.000 0.934 232 F CB 2.339 41.275 39.000 -0.108 0.000 1.215 232 F HN -0.295 nan 8.300 nan 0.000 0.471 233 M N 3.413 123.005 119.600 -0.014 0.000 2.371 233 M HA 0.570 5.052 4.480 0.003 0.000 0.287 233 M C -2.176 173.989 176.300 -0.225 0.000 1.149 233 M CA -0.319 54.895 55.300 -0.143 0.000 0.929 233 M CB 2.401 34.886 32.600 -0.192 0.000 1.683 233 M HN 0.608 nan 8.290 nan 0.000 0.470 234 I N 5.737 126.173 120.570 -0.224 0.000 2.410 234 I HA 0.440 4.612 4.170 0.003 0.000 0.286 234 I C -0.997 174.967 176.117 -0.254 0.000 1.009 234 I CA -0.576 60.561 61.300 -0.271 0.000 1.111 234 I CB 1.824 39.696 38.000 -0.213 0.000 1.262 234 I HN 0.628 nan 8.210 nan 0.000 0.443 235 I N 5.584 125.943 120.570 -0.352 0.000 2.355 235 I HA 0.552 4.724 4.170 0.003 0.000 0.288 235 I C 0.583 176.676 176.117 -0.040 0.000 0.999 235 I CA -0.072 61.106 61.300 -0.203 0.000 1.163 235 I CB 1.632 39.443 38.000 -0.315 0.000 1.316 235 I HN 0.694 nan 8.210 nan 0.000 0.454 236 G N 3.227 112.045 108.800 0.030 0.000 3.262 236 G HA2 0.786 4.747 3.960 0.003 0.000 0.229 236 G HA3 0.786 4.747 3.960 0.003 0.000 0.229 236 G C -0.121 174.857 174.900 0.130 0.000 1.280 236 G CA -0.435 44.714 45.100 0.082 0.000 0.951 236 G HN 0.938 nan 8.290 nan 0.000 0.589 237 G N -1.760 107.144 108.800 0.174 0.000 2.796 237 G HA2 0.283 4.245 3.960 0.003 0.000 0.226 237 G HA3 0.283 4.245 3.960 0.003 0.000 0.226 237 G C 1.251 176.301 174.900 0.251 0.000 1.381 237 G CA 0.404 45.630 45.100 0.210 0.000 0.867 237 G HN 1.853 nan 8.290 nan 0.000 0.552 238 G N -0.144 108.825 108.800 0.281 0.000 2.479 238 G HA2 0.014 3.975 3.960 0.003 0.000 0.220 238 G HA3 0.014 3.975 3.960 0.003 0.000 0.220 238 G C 1.877 177.001 174.900 0.373 0.000 1.115 238 G CA 2.129 47.462 45.100 0.388 0.000 0.757 238 G HN 1.407 nan 8.290 nan 0.000 0.560 239 M N -0.307 119.441 119.600 0.246 0.000 2.394 239 M HA 0.374 4.856 4.480 0.003 0.000 0.264 239 M C 2.529 179.016 176.300 0.311 0.000 1.073 239 M CA 1.252 56.707 55.300 0.258 0.000 1.111 239 M CB -0.268 32.481 32.600 0.248 0.000 1.401 239 M HN 0.085 nan 8.290 nan 0.000 0.448 240 A N 0.595 123.517 122.820 0.169 0.000 1.972 240 A HA -0.137 4.184 4.320 0.003 0.000 0.219 240 A C 1.764 179.323 177.584 -0.041 0.000 1.169 240 A CA 1.297 53.389 52.037 0.091 0.000 0.635 240 A CB -1.242 17.740 19.000 -0.030 0.000 0.810 240 A HN 0.662 nan 8.150 nan 0.000 0.446 241 Y N 0.335 120.737 120.300 0.171 0.000 2.274 241 Y HA -0.161 4.391 4.550 0.003 0.000 0.290 241 Y C 2.841 178.837 175.900 0.160 0.000 1.145 241 Y CA 1.656 59.813 58.100 0.094 0.000 1.203 241 Y CB -0.819 37.669 38.460 0.046 0.000 0.984 241 Y HN 0.255 nan 8.280 nan 0.000 0.533 242 T N -0.211 114.527 114.554 0.307 0.000 2.857 242 T HA -0.114 4.238 4.350 0.003 0.000 0.266 242 T C 1.485 176.211 174.700 0.043 0.000 1.048 242 T CA 1.175 63.406 62.100 0.218 0.000 1.139 242 T CB -0.459 68.357 68.868 -0.087 0.000 0.874 242 T HN 0.155 nan 8.240 nan 0.000 0.455 243 F N 1.096 121.012 119.950 -0.057 0.000 2.128 243 F HA 0.142 4.670 4.527 0.002 0.000 0.295 243 F C 2.137 177.748 175.800 -0.314 0.000 1.100 243 F CA 0.716 58.574 58.000 -0.238 0.000 1.260 243 F CB -0.586 38.111 39.000 -0.506 0.000 1.009 243 F HN 0.040 nan 8.300 nan 0.000 0.476 244 L N 0.090 121.242 121.223 -0.118 0.000 2.079 244 L HA -0.272 4.069 4.340 0.003 0.000 0.210 244 L C 2.486 179.338 176.870 -0.031 0.000 1.081 244 L CA 1.608 56.379 54.840 -0.114 0.000 0.752 244 L CB -0.634 41.394 42.059 -0.052 0.000 0.896 244 L HN 0.144 nan 8.230 nan 0.000 0.433 245 K N 0.239 120.652 120.400 0.023 0.000 2.057 245 K HA -0.243 4.079 4.320 0.003 0.000 0.207 245 K C 1.995 178.599 176.600 0.005 0.000 1.049 245 K CA 1.639 57.932 56.287 0.010 0.000 0.931 245 K CB 0.116 32.626 32.500 0.016 0.000 0.714 245 K HN 0.123 nan 8.250 nan 0.000 0.440 246 E N 0.525 120.739 120.200 0.023 0.000 2.005 246 E HA -0.084 4.268 4.350 0.003 0.000 0.191 246 E C 1.873 178.466 176.600 -0.012 0.000 0.987 246 E CA 1.292 57.694 56.400 0.004 0.000 0.814 246 E CB -0.122 29.562 29.700 -0.027 0.000 0.772 246 E HN 0.232 nan 8.360 nan 0.000 0.453 247 L N 0.566 121.773 121.223 -0.027 0.000 1.899 247 L HA -0.173 4.168 4.340 0.003 0.000 0.223 247 L C 2.092 178.957 176.870 -0.009 0.000 1.088 247 L CA 1.174 56.006 54.840 -0.013 0.000 0.788 247 L CB -0.776 41.266 42.059 -0.028 0.000 0.889 247 L HN 0.042 nan 8.230 nan 0.000 0.431 248 K N 0.974 121.361 120.400 -0.022 0.000 2.585 248 K HA -0.131 4.190 4.320 0.003 0.000 0.194 248 K C 0.255 176.858 176.600 0.004 0.000 1.037 248 K CA 0.348 56.636 56.287 0.001 0.000 0.964 248 K CB -1.488 31.018 32.500 0.010 0.000 0.787 248 K HN 0.412 nan 8.250 nan 0.000 0.488 249 N N 1.007 119.704 118.700 -0.006 0.000 2.686 249 N HA -0.217 4.525 4.740 0.003 0.000 0.261 249 N C -0.485 175.019 175.510 -0.009 0.000 1.001 249 N CA 0.368 53.412 53.050 -0.010 0.000 0.764 249 N CB -0.923 37.560 38.487 -0.007 0.000 0.898 249 N HN 0.393 nan 8.380 nan 0.000 0.544 250 M N 0.492 120.087 119.600 -0.009 0.000 2.342 250 M HA 0.277 4.758 4.480 0.003 0.000 0.332 250 M C 0.074 176.356 176.300 -0.031 0.000 1.166 250 M CA -0.666 54.633 55.300 -0.002 0.000 1.086 250 M CB 1.006 33.618 32.600 0.020 0.000 1.541 250 M HN 0.252 nan 8.290 nan 0.000 0.462 251 Q N 3.243 123.026 119.800 -0.029 0.000 2.337 251 Q HA 0.267 4.609 4.340 0.003 0.000 0.255 251 Q C 0.220 176.186 176.000 -0.056 0.000 0.997 251 Q CA 0.195 55.968 55.803 -0.051 0.000 0.925 251 Q CB 0.201 28.917 28.738 -0.036 0.000 1.212 251 Q HN 0.712 nan 8.270 nan 0.000 0.436 252 I N 0.466 120.987 120.570 -0.081 0.000 3.883 252 I HA 0.434 4.606 4.170 0.003 0.000 0.326 252 I C 1.034 177.090 176.117 -0.102 0.000 1.283 252 I CA 0.190 61.443 61.300 -0.078 0.000 1.161 252 I CB -0.257 37.727 38.000 -0.026 0.000 1.012 252 I HN 0.660 nan 8.210 nan 0.000 0.421 253 G N 2.462 111.216 108.800 -0.077 0.000 2.591 253 G HA2 -0.386 3.576 3.960 0.003 0.000 0.298 253 G HA3 -0.386 3.576 3.960 0.003 0.000 0.298 253 G C 0.625 175.491 174.900 -0.057 0.000 1.195 253 G CA 0.557 45.633 45.100 -0.040 0.000 0.989 253 G HN 0.938 nan 8.290 nan 0.000 0.551 254 A N -0.061 122.737 122.820 -0.036 0.000 2.708 254 A HA 0.742 5.064 4.320 0.003 0.000 0.293 254 A C 0.981 178.504 177.584 -0.101 0.000 1.303 254 A CA 1.299 53.305 52.037 -0.052 0.000 0.949 254 A CB -0.116 18.868 19.000 -0.025 0.000 1.121 254 A HN 1.187 nan 8.150 nan 0.000 0.542 255 S N -0.255 115.344 115.700 -0.169 0.000 2.624 255 S HA 0.446 4.918 4.470 0.003 0.000 0.263 255 S C 0.359 174.863 174.600 -0.160 0.000 1.287 255 S CA -0.461 57.549 58.200 -0.315 0.000 0.990 255 S CB 0.481 63.270 63.200 -0.684 0.000 0.950 255 S HN 0.492 nan 8.310 nan 0.000 0.561 256 L N 2.149 123.278 121.223 -0.156 0.000 2.559 256 L HA 0.171 4.513 4.340 0.003 0.000 0.274 256 L C -0.603 176.372 176.870 0.174 0.000 1.205 256 L CA 0.403 55.241 54.840 -0.003 0.000 0.907 256 L CB -0.213 41.848 42.059 0.004 0.000 1.153 256 L HN 0.494 nan 8.230 nan 0.000 0.490 257 F N 3.182 123.113 119.950 -0.032 0.000 2.556 257 F HA 0.322 4.850 4.527 0.003 0.000 0.314 257 F C -0.507 175.279 175.800 -0.023 0.000 1.106 257 F CA -1.249 56.742 58.000 -0.014 0.000 0.911 257 F CB 1.680 40.664 39.000 -0.027 0.000 1.190 257 F HN 0.319 nan 8.300 nan 0.000 0.448 258 D N 4.289 124.280 120.400 -0.682 0.000 2.461 258 D HA 0.168 4.810 4.640 0.003 0.000 0.240 258 D C 0.845 176.699 176.300 -0.744 0.000 1.094 258 D CA -0.227 53.468 54.000 -0.508 0.000 0.868 258 D CB 0.850 41.468 40.800 -0.304 0.000 1.062 258 D HN 0.752 nan 8.370 nan 0.000 0.530 259 E N 2.061 121.965 120.200 -0.494 0.000 2.085 259 E HA -0.295 4.057 4.350 0.003 0.000 0.194 259 E C 1.488 177.946 176.600 -0.236 0.000 0.994 259 E CA 1.637 57.848 56.400 -0.315 0.000 0.801 259 E CB -0.197 29.461 29.700 -0.070 0.000 0.743 259 E HN 0.454 nan 8.360 nan 0.000 0.453 260 E N 1.527 121.612 120.200 -0.191 0.000 2.072 260 E HA 0.005 4.356 4.350 0.003 0.000 0.190 260 E C 2.237 178.743 176.600 -0.158 0.000 0.982 260 E CA 1.032 57.351 56.400 -0.135 0.000 0.803 260 E CB -1.331 28.312 29.700 -0.095 0.000 0.755 260 E HN 0.486 nan 8.360 nan 0.000 0.453 261 G N 0.457 109.136 108.800 -0.203 0.000 2.432 261 G HA2 0.066 4.027 3.960 0.003 0.000 0.219 261 G HA3 0.066 4.027 3.960 0.003 0.000 0.219 261 G C 1.918 176.656 174.900 -0.269 0.000 1.135 261 G CA 1.377 46.357 45.100 -0.200 0.000 0.767 261 G HN 0.934 nan 8.290 nan 0.000 0.550 262 A N -0.071 122.545 122.820 -0.340 0.000 2.259 262 A HA 0.102 4.424 4.320 0.003 0.000 0.212 262 A C 2.309 179.781 177.584 -0.187 0.000 1.178 262 A CA 2.033 53.883 52.037 -0.312 0.000 0.734 262 A CB -0.456 18.358 19.000 -0.310 0.000 0.774 262 A HN 0.283 nan 8.150 nan 0.000 0.481 263 T N -0.353 114.110 114.554 -0.152 0.000 3.010 263 T HA 0.085 4.437 4.350 0.003 0.000 0.252 263 T C 1.572 176.224 174.700 -0.080 0.000 1.047 263 T CA 0.727 62.772 62.100 -0.091 0.000 1.140 263 T CB -0.098 68.728 68.868 -0.069 0.000 0.885 263 T HN 0.364 nan 8.240 nan 0.000 0.464 264 I N 1.409 121.922 120.570 -0.095 0.000 2.876 264 I HA 0.018 4.189 4.170 0.003 0.000 0.264 264 I C 2.350 178.430 176.117 -0.062 0.000 1.204 264 I CA 0.565 61.832 61.300 -0.055 0.000 1.485 264 I CB -1.233 36.748 38.000 -0.032 0.000 1.103 264 I HN 0.096 nan 8.210 nan 0.000 0.446 265 V N 1.525 121.330 119.914 -0.181 0.000 2.278 265 V HA -0.336 3.786 4.120 0.003 0.000 0.251 265 V C 2.646 178.721 176.094 -0.031 0.000 1.062 265 V CA 2.004 64.153 62.300 -0.251 0.000 1.038 265 V CB -0.802 30.728 31.823 -0.488 0.000 0.646 265 V HN 0.412 nan 8.190 nan 0.000 0.447 266 K N -0.012 120.366 120.400 -0.036 0.000 2.103 266 K HA -0.240 4.081 4.320 0.003 0.000 0.207 266 K C 2.190 178.813 176.600 0.038 0.000 1.048 266 K CA 1.941 58.234 56.287 0.010 0.000 0.930 266 K CB -0.045 32.453 32.500 -0.003 0.000 0.716 266 K HN 0.839 nan 8.250 nan 0.000 0.444 267 E N -0.145 120.075 120.200 0.033 0.000 2.250 267 E HA -0.074 4.277 4.350 0.003 0.000 0.192 267 E C 1.959 178.603 176.600 0.073 0.000 0.986 267 E CA 0.377 56.804 56.400 0.045 0.000 0.849 267 E CB -0.213 29.505 29.700 0.030 0.000 0.797 267 E HN 0.245 nan 8.360 nan 0.000 0.482 268 I N 0.921 121.555 120.570 0.107 0.000 2.286 268 I HA -0.232 3.940 4.170 0.003 0.000 0.248 268 I C 2.273 178.490 176.117 0.167 0.000 1.115 268 I CA 1.003 62.399 61.300 0.161 0.000 1.392 268 I CB -0.157 38.015 38.000 0.287 0.000 1.065 268 I HN 0.202 nan 8.210 nan 0.000 0.418 269 M N -0.291 119.421 119.600 0.187 0.000 2.319 269 M HA -0.120 4.362 4.480 0.003 0.000 0.265 269 M C 2.026 178.388 176.300 0.103 0.000 1.068 269 M CA 1.459 56.860 55.300 0.169 0.000 1.118 269 M CB -1.105 31.608 32.600 0.190 0.000 1.395 269 M HN 0.249 nan 8.290 nan 0.000 0.435 270 E N 0.182 120.431 120.200 0.082 0.000 2.106 270 E HA -0.183 4.169 4.350 0.003 0.000 0.192 270 E C 2.074 178.704 176.600 0.049 0.000 0.984 270 E CA 0.917 57.351 56.400 0.057 0.000 0.806 270 E CB -0.042 29.685 29.700 0.045 0.000 0.750 270 E HN 0.451 nan 8.360 nan 0.000 0.458 271 K N 0.696 121.128 120.400 0.053 0.000 2.103 271 K HA -0.037 4.285 4.320 0.003 0.000 0.204 271 K C 2.084 178.704 176.600 0.033 0.000 1.052 271 K CA 0.895 57.206 56.287 0.040 0.000 0.945 271 K CB -0.009 32.516 32.500 0.042 0.000 0.722 271 K HN 0.049 nan 8.250 nan 0.000 0.443 272 A N 1.059 123.905 122.820 0.043 0.000 2.015 272 A HA -0.170 4.152 4.320 0.003 0.000 0.219 272 A C 1.907 179.506 177.584 0.025 0.000 1.163 272 A CA 1.488 53.540 52.037 0.026 0.000 0.646 272 A CB -0.310 18.711 19.000 0.035 0.000 0.806 272 A HN 0.504 nan 8.150 nan 0.000 0.448 273 E N -0.335 119.887 120.200 0.037 0.000 2.102 273 E HA -0.057 4.295 4.350 0.003 0.000 0.190 273 E C 2.277 178.891 176.600 0.024 0.000 0.971 273 E CA 0.900 57.320 56.400 0.033 0.000 0.821 273 E CB -0.093 29.632 29.700 0.040 0.000 0.777 273 E HN 0.498 nan 8.360 nan 0.000 0.460 274 K N 0.979 121.394 120.400 0.024 0.000 2.360 274 K HA -0.100 4.222 4.320 0.003 0.000 0.201 274 K C 1.245 177.853 176.600 0.012 0.000 1.046 274 K CA 1.655 57.953 56.287 0.019 0.000 0.945 274 K CB -0.865 31.647 32.500 0.020 0.000 0.750 274 K HN 0.247 nan 8.250 nan 0.000 0.464 275 N N -1.497 117.208 118.700 0.009 0.000 2.184 275 N HA 0.228 4.970 4.740 0.003 0.000 0.206 275 N C 0.294 175.800 175.510 -0.007 0.000 1.151 275 N CA 0.190 53.239 53.050 -0.001 0.000 0.878 275 N CB 0.823 39.305 38.487 -0.008 0.000 1.014 275 N HN 0.492 nan 8.380 nan 0.000 0.512 276 G N 1.412 110.213 108.800 0.003 0.000 2.353 276 G HA2 -0.210 3.751 3.960 0.003 0.000 0.294 276 G HA3 -0.210 3.751 3.960 0.003 0.000 0.294 276 G C -0.609 174.293 174.900 0.002 0.000 1.077 276 G CA -0.005 45.099 45.100 0.006 0.000 1.098 276 G HN 0.128 nan 8.290 nan 0.000 0.511 277 V N -0.718 119.198 119.914 0.004 0.000 2.638 277 V HA 0.869 4.990 4.120 0.003 0.000 0.306 277 V C 0.394 176.494 176.094 0.010 0.000 1.052 277 V CA -0.400 61.901 62.300 0.001 0.000 0.885 277 V CB 1.771 33.572 31.823 -0.036 0.000 0.999 277 V HN 0.927 nan 8.190 nan 0.000 0.424 278 K N 4.859 125.275 120.400 0.026 0.000 2.229 278 K HA 0.591 4.913 4.320 0.003 0.000 0.247 278 K C -0.211 176.342 176.600 -0.078 0.000 1.117 278 K CA -0.327 55.959 56.287 -0.002 0.000 1.036 278 K CB -0.149 32.358 32.500 0.010 0.000 1.654 278 K HN 0.731 nan 8.250 nan 0.000 0.405 279 I N 1.629 122.118 120.570 -0.134 0.000 2.826 279 I HA -0.052 4.120 4.170 0.003 0.000 0.295 279 I C 0.220 176.021 176.117 -0.526 0.000 1.213 279 I CA -0.054 61.029 61.300 -0.361 0.000 1.436 279 I CB 0.776 38.508 38.000 -0.446 0.000 1.348 279 I HN 0.229 nan 8.210 nan 0.000 0.570 280 V N 7.844 127.404 119.914 -0.591 0.000 2.483 280 V HA 0.459 4.581 4.120 0.003 0.000 0.295 280 V C -0.207 175.488 176.094 -0.665 0.000 1.035 280 V CA -0.374 61.643 62.300 -0.471 0.000 0.896 280 V CB 1.450 33.112 31.823 -0.267 0.000 0.986 280 V HN 0.386 nan 8.190 nan 0.000 0.447 281 F N 4.570 124.468 119.950 -0.087 0.000 2.598 281 F HA 0.675 5.204 4.527 0.002 0.000 0.327 281 F C -1.869 173.890 175.800 -0.069 0.000 1.057 281 F CA -2.337 55.616 58.000 -0.078 0.000 0.957 281 F CB 1.391 40.367 39.000 -0.041 0.000 1.278 281 F HN 0.318 nan 8.300 nan 0.000 0.484 282 P HA 0.118 nan 4.420 nan 0.000 0.273 282 P C 0.235 177.472 177.300 -0.105 0.000 1.250 282 P CA -0.084 62.988 63.100 -0.048 0.000 0.793 282 P CB 1.470 33.127 31.700 -0.072 0.000 1.011 283 V N -3.627 116.095 119.914 -0.319 0.000 3.473 283 V HA 0.229 4.351 4.120 0.003 0.000 0.253 283 V C 0.308 176.080 176.094 -0.537 0.000 1.340 283 V CA 0.397 62.544 62.300 -0.255 0.000 1.103 283 V CB 0.047 31.803 31.823 -0.113 0.000 0.881 283 V HN 0.581 nan 8.190 nan 0.000 0.451 284 D N -0.096 119.808 120.400 -0.827 0.000 2.477 284 D HA 0.574 5.216 4.640 0.003 0.000 0.234 284 D C -1.162 174.478 176.300 -1.100 0.000 1.048 284 D CA -0.473 53.090 54.000 -0.728 0.000 0.959 284 D CB 2.352 43.009 40.800 -0.237 0.000 1.408 284 D HN 0.220 nan 8.370 nan 0.000 0.496 285 F N -1.243 118.782 119.950 0.125 0.000 2.664 285 F HA 0.512 5.041 4.527 0.003 0.000 0.317 285 F C -0.425 175.488 175.800 0.189 0.000 1.108 285 F CA -1.234 56.876 58.000 0.183 0.000 0.957 285 F CB 2.000 41.154 39.000 0.256 0.000 1.365 285 F HN 0.060 nan 8.300 nan 0.000 0.475 286 V N 1.195 121.384 119.914 0.457 0.000 2.350 286 V HA 0.498 4.620 4.120 0.003 0.000 0.285 286 V C -0.204 176.203 176.094 0.521 0.000 1.014 286 V CA -0.642 61.909 62.300 0.417 0.000 0.831 286 V CB 1.268 33.337 31.823 0.410 0.000 1.000 286 V HN 0.906 nan 8.190 nan 0.000 0.433 287 T N 1.989 116.822 114.554 0.466 0.000 2.927 287 T HA 0.837 5.189 4.350 0.003 0.000 0.281 287 T C 0.171 175.288 174.700 0.694 0.000 0.998 287 T CA -0.380 62.016 62.100 0.493 0.000 1.019 287 T CB 2.022 71.138 68.868 0.413 0.000 1.061 287 T HN 0.830 nan 8.240 nan 0.000 0.518 288 G N 0.055 109.166 108.800 0.518 0.000 2.519 288 G HA2 0.494 4.456 3.960 0.003 0.000 0.307 288 G HA3 0.494 4.456 3.960 0.003 0.000 0.307 288 G C 0.032 174.913 174.900 -0.030 0.000 1.266 288 G CA -0.770 44.542 45.100 0.354 0.000 0.970 288 G HN 0.785 nan 8.290 nan 0.000 0.481 289 D N -0.648 119.348 120.400 -0.673 0.000 2.328 289 D HA 0.069 4.710 4.640 0.003 0.000 0.221 289 D C 0.346 176.316 176.300 -0.550 0.000 1.072 289 D CA 0.075 53.308 54.000 -1.279 0.000 0.850 289 D CB 0.101 39.740 40.800 -1.935 0.000 0.922 289 D HN 0.631 nan 8.370 nan 0.000 0.516 290 K N -1.180 119.057 120.400 -0.273 0.000 2.610 290 K HA 0.190 4.512 4.320 0.003 0.000 0.267 290 K C -1.535 175.061 176.600 -0.007 0.000 0.943 290 K CA -0.926 55.286 56.287 -0.124 0.000 0.862 290 K CB 0.136 32.547 32.500 -0.149 0.000 1.376 290 K HN -0.182 nan 8.250 nan 0.000 0.412 291 F N 2.958 122.871 119.950 -0.063 0.000 2.662 291 F HA 0.256 4.785 4.527 0.003 0.000 0.343 291 F C -0.804 175.013 175.800 0.029 0.000 1.302 291 F CA 0.603 58.635 58.000 0.053 0.000 1.142 291 F CB -0.299 38.746 39.000 0.076 0.000 1.524 291 F HN 0.755 nan 8.300 nan 0.000 0.668 292 D N 2.083 122.175 120.400 -0.513 0.000 2.706 292 D HA 0.087 4.729 4.640 0.003 0.000 0.225 292 D C 0.586 176.009 176.300 -1.460 0.000 1.241 292 D CA -0.437 52.981 54.000 -0.970 0.000 0.784 292 D CB 1.106 41.635 40.800 -0.452 0.000 1.521 292 D HN 0.378 nan 8.370 nan 0.000 0.461 293 E N 1.544 120.452 120.200 -2.153 0.000 2.035 293 E HA -0.203 4.148 4.350 0.003 0.000 0.204 293 E C 0.090 176.358 176.600 -0.553 0.000 1.025 293 E CA 1.123 56.539 56.400 -1.639 0.000 0.835 293 E CB 0.021 28.934 29.700 -1.313 0.000 0.764 293 E HN 0.368 nan 8.360 nan 0.000 0.457 294 N N 0.859 119.301 118.700 -0.429 0.000 3.250 294 N HA 0.165 4.906 4.740 0.003 0.000 0.307 294 N C -0.562 174.843 175.510 -0.174 0.000 1.355 294 N CA 0.134 53.050 53.050 -0.223 0.000 1.192 294 N CB 0.975 39.355 38.487 -0.178 0.000 1.478 294 N HN 0.168 nan 8.380 nan 0.000 0.543 295 A N 0.557 123.299 122.820 -0.130 0.000 2.621 295 A HA 0.705 5.026 4.320 0.003 0.000 0.267 295 A C 0.629 178.201 177.584 -0.019 0.000 1.506 295 A CA -0.376 51.610 52.037 -0.085 0.000 0.873 295 A CB 0.134 19.111 19.000 -0.037 0.000 1.577 295 A HN 0.357 nan 8.150 nan 0.000 0.536 296 K N -0.691 119.700 120.400 -0.015 0.000 2.164 296 K HA 0.649 4.971 4.320 0.003 0.000 0.258 296 K C -0.768 175.994 176.600 0.270 0.000 0.951 296 K CA -0.500 55.834 56.287 0.078 0.000 0.844 296 K CB 1.005 33.534 32.500 0.048 0.000 1.099 296 K HN 0.931 nan 8.250 nan 0.000 0.435 297 V N 0.514 120.600 119.914 0.286 0.000 2.713 297 V HA 0.940 5.062 4.120 0.003 0.000 0.307 297 V C 0.808 177.116 176.094 0.357 0.000 1.052 297 V CA -0.233 62.278 62.300 0.352 0.000 0.967 297 V CB 1.709 33.603 31.823 0.118 0.000 1.019 297 V HN 1.238 nan 8.190 nan 0.000 0.459 298 G N 1.235 110.224 108.800 0.315 0.000 2.623 298 G HA2 0.687 4.649 3.960 0.003 0.000 0.290 298 G HA3 0.687 4.649 3.960 0.003 0.000 0.290 298 G C -1.121 173.836 174.900 0.094 0.000 1.437 298 G CA 0.239 45.384 45.100 0.076 0.000 0.798 298 G HN 0.959 nan 8.290 nan 0.000 0.488 299 Q N -1.588 118.226 119.800 0.023 0.000 2.576 299 Q HA 1.058 5.399 4.340 0.003 0.000 0.249 299 Q C 0.001 176.041 176.000 0.067 0.000 1.041 299 Q CA -0.312 55.539 55.803 0.080 0.000 0.928 299 Q CB 1.853 30.628 28.738 0.060 0.000 1.302 299 Q HN 2.711 nan 8.270 nan 0.000 0.504 300 A N -0.565 122.342 122.820 0.145 0.000 2.522 300 A HA 0.765 5.086 4.320 0.003 0.000 0.294 300 A C -0.253 177.500 177.584 0.282 0.000 1.001 300 A CA 0.203 52.346 52.037 0.176 0.000 0.642 300 A CB 0.637 19.745 19.000 0.180 0.000 1.326 300 A HN 2.046 nan 8.150 nan 0.000 0.435 301 T N -1.569 113.136 114.554 0.252 0.000 2.865 301 T HA 0.655 5.007 4.350 0.003 0.000 0.294 301 T C 1.006 175.893 174.700 0.311 0.000 1.119 301 T CA -0.104 62.140 62.100 0.241 0.000 1.007 301 T CB 0.673 69.599 68.868 0.096 0.000 1.225 301 T HN 0.686 nan 8.240 nan 0.000 0.515 302 I N 0.846 121.603 120.570 0.311 0.000 2.163 302 I HA -0.043 4.129 4.170 0.003 0.000 0.243 302 I C 3.345 179.537 176.117 0.125 0.000 1.085 302 I CA 2.137 63.587 61.300 0.249 0.000 1.347 302 I CB -0.965 37.157 38.000 0.203 0.000 1.044 302 I HN 0.977 nan 8.210 nan 0.000 0.408 303 E N 0.882 121.136 120.200 0.091 0.000 2.204 303 E HA -0.231 4.121 4.350 0.003 0.000 0.195 303 E C 2.178 178.804 176.600 0.043 0.000 0.990 303 E CA 1.654 58.086 56.400 0.053 0.000 0.821 303 E CB -0.814 28.909 29.700 0.039 0.000 0.750 303 E HN 0.711 nan 8.360 nan 0.000 0.477 304 S N -1.488 114.244 115.700 0.054 0.000 2.501 304 S HA 0.409 4.881 4.470 0.003 0.000 0.220 304 S C 1.625 176.238 174.600 0.022 0.000 0.997 304 S CA 0.873 59.092 58.200 0.031 0.000 0.919 304 S CB -0.324 62.894 63.200 0.030 0.000 0.778 304 S HN 1.752 nan 8.310 nan 0.000 0.523 305 G N 1.046 109.871 108.800 0.042 0.000 2.888 305 G HA2 -0.180 3.781 3.960 0.003 0.000 0.441 305 G HA3 -0.180 3.781 3.960 0.003 0.000 0.441 305 G C -0.623 174.275 174.900 -0.003 0.000 1.461 305 G CA -0.257 44.851 45.100 0.013 0.000 0.897 305 G HN 0.573 nan 8.290 nan 0.000 0.547 306 I N 2.949 123.501 120.570 -0.030 0.000 2.321 306 I HA 0.282 4.454 4.170 0.003 0.000 0.291 306 I C -1.476 174.628 176.117 -0.021 0.000 0.998 306 I CA -1.974 59.306 61.300 -0.033 0.000 1.227 306 I CB 1.905 39.873 38.000 -0.055 0.000 1.368 306 I HN 0.371 nan 8.210 nan 0.000 0.466 307 P HA 0.007 nan 4.420 nan 0.000 0.266 307 P C -0.177 177.203 177.300 0.133 0.000 1.195 307 P CA -0.053 63.036 63.100 -0.019 0.000 0.768 307 P CB 0.606 32.207 31.700 -0.166 0.000 0.838 308 S N 1.308 117.076 115.700 0.114 0.000 2.558 308 S HA 0.275 4.747 4.470 0.003 0.000 0.291 308 S C 1.656 176.386 174.600 0.216 0.000 1.306 308 S CA 1.261 59.533 58.200 0.120 0.000 1.056 308 S CB -0.453 62.785 63.200 0.063 0.000 0.836 308 S HN 0.921 nan 8.310 nan 0.000 0.504 309 G N 1.688 110.557 108.800 0.116 0.000 2.284 309 G HA2 -0.243 3.719 3.960 0.003 0.000 0.247 309 G HA3 -0.243 3.719 3.960 0.003 0.000 0.247 309 G C -0.152 174.730 174.900 -0.030 0.000 1.012 309 G CA 0.033 45.151 45.100 0.030 0.000 0.618 309 G HN 0.589 nan 8.290 nan 0.000 0.521 310 W N 1.272 122.559 121.300 -0.022 0.000 2.415 310 W HA 0.812 5.474 4.660 0.003 0.000 0.355 310 W C 0.771 177.253 176.519 -0.063 0.000 1.161 310 W CA -0.472 56.864 57.345 -0.016 0.000 1.315 310 W CB 0.847 30.310 29.460 0.005 0.000 1.261 310 W HN 0.338 nan 8.180 nan 0.000 0.636 311 M N 1.407 121.112 119.600 0.174 0.000 2.322 311 M HA 0.649 5.130 4.480 0.003 0.000 0.286 311 M C -0.202 176.075 176.300 -0.037 0.000 1.111 311 M CA -0.862 54.417 55.300 -0.034 0.000 0.941 311 M CB 1.480 34.028 32.600 -0.088 0.000 1.671 311 M HN 0.502 nan 8.290 nan 0.000 0.470 312 G N 2.318 110.983 108.800 -0.226 0.000 2.442 312 G HA2 0.532 4.494 3.960 0.003 0.000 0.249 312 G HA3 0.532 4.494 3.960 0.003 0.000 0.249 312 G C -0.062 174.844 174.900 0.010 0.000 1.263 312 G CA -0.600 44.493 45.100 -0.011 0.000 0.846 312 G HN 0.861 nan 8.290 nan 0.000 0.555 313 L N 0.405 121.725 121.223 0.162 0.000 3.174 313 L HA 0.352 4.694 4.340 0.003 0.000 0.283 313 L C -0.108 176.914 176.870 0.253 0.000 1.187 313 L CA 0.008 54.875 54.840 0.044 0.000 1.018 313 L CB 0.796 42.527 42.059 -0.546 0.000 1.433 313 L HN 0.473 nan 8.230 nan 0.000 0.593 314 D N -0.808 119.841 120.400 0.416 0.000 2.623 314 D HA 0.312 4.953 4.640 0.003 0.000 0.241 314 D C -0.760 175.778 176.300 0.397 0.000 1.241 314 D CA -0.405 53.835 54.000 0.400 0.000 0.788 314 D CB 1.937 42.999 40.800 0.437 0.000 1.413 314 D HN 0.054 nan 8.370 nan 0.000 0.429 315 C N 0.376 119.835 119.300 0.265 0.000 2.470 315 C HA 1.040 5.501 4.460 0.003 0.000 0.350 315 C C 1.055 176.091 174.990 0.077 0.000 1.341 315 C CA -0.160 58.929 59.018 0.119 0.000 2.440 315 C CB 0.261 28.015 27.740 0.023 0.000 2.295 315 C HN 0.509 nan 8.230 nan 0.000 0.645 316 G N -0.366 108.403 108.800 -0.051 0.000 2.820 316 G HA2 0.621 4.582 3.960 0.003 0.000 0.291 316 G HA3 0.621 4.582 3.960 0.003 0.000 0.291 316 G C -2.195 172.686 174.900 -0.032 0.000 1.323 316 G CA -1.100 43.995 45.100 -0.009 0.000 1.055 316 G HN 0.422 nan 8.290 nan 0.000 0.520 317 P HA -0.132 nan 4.420 nan 0.000 0.216 317 P C 2.118 179.392 177.300 -0.043 0.000 1.167 317 P CA 2.981 66.070 63.100 -0.020 0.000 0.914 317 P CB 0.115 31.809 31.700 -0.010 0.000 0.793 318 E N -0.632 119.533 120.200 -0.058 0.000 2.153 318 E HA -0.192 4.160 4.350 0.003 0.000 0.194 318 E C 2.066 178.613 176.600 -0.089 0.000 0.988 318 E CA 1.911 58.270 56.400 -0.069 0.000 0.811 318 E CB -1.682 27.974 29.700 -0.072 0.000 0.746 318 E HN 0.228 nan 8.360 nan 0.000 0.466 319 S N -0.128 115.503 115.700 -0.115 0.000 2.371 319 S HA 0.006 4.478 4.470 0.003 0.000 0.224 319 S C 2.130 176.674 174.600 -0.092 0.000 1.029 319 S CA 1.006 59.132 58.200 -0.125 0.000 0.978 319 S CB -0.281 62.818 63.200 -0.168 0.000 0.833 319 S HN 0.580 nan 8.310 nan 0.000 0.466 320 I N 1.620 122.148 120.570 -0.069 0.000 2.163 320 I HA -0.251 3.920 4.170 0.003 0.000 0.243 320 I C 2.393 178.469 176.117 -0.068 0.000 1.085 320 I CA 1.273 62.538 61.300 -0.058 0.000 1.347 320 I CB -0.375 37.606 38.000 -0.031 0.000 1.044 320 I HN 0.221 nan 8.210 nan 0.000 0.408 321 K N 0.906 121.269 120.400 -0.061 0.000 2.032 321 K HA -0.167 4.154 4.320 0.003 0.000 0.209 321 K C 2.066 178.620 176.600 -0.077 0.000 1.048 321 K CA 1.554 57.804 56.287 -0.062 0.000 0.927 321 K CB -0.281 32.188 32.500 -0.052 0.000 0.712 321 K HN 0.338 nan 8.250 nan 0.000 0.441 322 I N 1.565 122.083 120.570 -0.086 0.000 2.454 322 I HA -0.261 3.911 4.170 0.003 0.000 0.254 322 I C 1.882 177.925 176.117 -0.123 0.000 1.156 322 I CA 0.722 61.961 61.300 -0.102 0.000 1.433 322 I CB -0.407 37.533 38.000 -0.101 0.000 1.082 322 I HN 0.203 nan 8.210 nan 0.000 0.432 323 N N 1.546 120.173 118.700 -0.122 0.000 2.028 323 N HA -0.135 4.607 4.740 0.003 0.000 0.194 323 N C 2.054 177.482 175.510 -0.138 0.000 1.050 323 N CA 1.781 54.744 53.050 -0.145 0.000 0.848 323 N CB -0.537 37.860 38.487 -0.150 0.000 1.038 323 N HN 0.310 nan 8.380 nan 0.000 0.423 324 A N 1.471 124.224 122.820 -0.112 0.000 1.927 324 A HA -0.290 4.032 4.320 0.003 0.000 0.220 324 A C 2.196 179.724 177.584 -0.093 0.000 1.185 324 A CA 2.151 54.133 52.037 -0.093 0.000 0.639 324 A CB -0.949 18.009 19.000 -0.069 0.000 0.820 324 A HN 0.533 nan 8.150 nan 0.000 0.451 325 Q N -0.966 118.774 119.800 -0.101 0.000 2.002 325 Q HA -0.207 4.134 4.340 0.003 0.000 0.204 325 Q C 2.017 177.933 176.000 -0.141 0.000 0.988 325 Q CA 2.056 57.795 55.803 -0.107 0.000 0.843 325 Q CB -0.309 28.362 28.738 -0.111 0.000 0.908 325 Q HN 0.568 nan 8.270 nan 0.000 0.420 326 I N 0.328 120.787 120.570 -0.185 0.000 2.286 326 I HA -0.212 3.960 4.170 0.003 0.000 0.248 326 I C 2.047 178.063 176.117 -0.168 0.000 1.115 326 I CA 0.924 62.066 61.300 -0.263 0.000 1.392 326 I CB -0.240 37.575 38.000 -0.309 0.000 1.065 326 I HN 0.117 nan 8.210 nan 0.000 0.418 327 V N 1.231 121.073 119.914 -0.121 0.000 2.287 327 V HA -0.317 3.805 4.120 0.003 0.000 0.248 327 V C 2.663 178.740 176.094 -0.029 0.000 1.053 327 V CA 1.916 64.175 62.300 -0.069 0.000 1.027 327 V CB -1.529 30.238 31.823 -0.094 0.000 0.646 327 V HN 0.582 nan 8.190 nan 0.000 0.447 328 A N -0.994 121.800 122.820 -0.044 0.000 2.178 328 A HA -0.211 4.111 4.320 0.003 0.000 0.218 328 A C 2.020 179.603 177.584 -0.002 0.000 1.157 328 A CA 1.359 53.383 52.037 -0.022 0.000 0.689 328 A CB -0.397 18.583 19.000 -0.034 0.000 0.787 328 A HN 0.699 nan 8.150 nan 0.000 0.465 329 Q N -0.676 119.123 119.800 -0.002 0.000 2.360 329 Q HA 0.381 4.723 4.340 0.003 0.000 0.202 329 Q C 0.628 176.732 176.000 0.173 0.000 0.915 329 Q CA 0.169 56.002 55.803 0.051 0.000 0.943 329 Q CB 0.199 28.918 28.738 -0.031 0.000 1.064 329 Q HN 0.616 nan 8.270 nan 0.000 0.511 330 A N 0.562 123.472 122.820 0.151 0.000 2.264 330 A HA 0.626 4.948 4.320 0.003 0.000 0.304 330 A C 0.705 178.350 177.584 0.102 0.000 1.100 330 A CA 0.194 52.340 52.037 0.182 0.000 0.839 330 A CB 0.653 19.765 19.000 0.188 0.000 1.121 330 A HN 0.178 nan 8.150 nan 0.000 0.496 331 K N 0.128 120.581 120.400 0.088 0.000 2.511 331 K HA 0.535 4.857 4.320 0.003 0.000 0.209 331 K C -0.044 176.565 176.600 0.015 0.000 1.301 331 K CA 0.575 56.884 56.287 0.037 0.000 0.967 331 K CB 0.549 33.056 32.500 0.013 0.000 1.109 331 K HN 0.767 nan 8.250 nan 0.000 0.561 332 L N 1.812 123.058 121.223 0.040 0.000 2.491 332 L HA 0.606 4.948 4.340 0.003 0.000 0.267 332 L C -1.726 175.246 176.870 0.170 0.000 0.971 332 L CA -0.827 54.007 54.840 -0.010 0.000 0.857 332 L CB 1.346 43.238 42.059 -0.279 0.000 1.226 332 L HN 0.273 nan 8.230 nan 0.000 0.408 333 I N 5.054 125.716 120.570 0.154 0.000 2.433 333 I HA 0.464 4.635 4.170 0.003 0.000 0.292 333 I C -0.378 175.882 176.117 0.239 0.000 1.001 333 I CA -0.889 60.542 61.300 0.220 0.000 1.119 333 I CB 2.310 40.398 38.000 0.146 0.000 1.289 333 I HN 0.188 nan 8.210 nan 0.000 0.438 334 V N 5.584 125.690 119.914 0.320 0.000 2.326 334 V HA 0.251 4.373 4.120 0.003 0.000 0.281 334 V C -1.132 175.167 176.094 0.341 0.000 1.015 334 V CA -0.434 62.048 62.300 0.304 0.000 0.823 334 V CB 1.437 33.484 31.823 0.374 0.000 1.009 334 V HN 0.626 nan 8.190 nan 0.000 0.436 335 W N 7.234 128.591 121.300 0.096 0.000 2.318 335 W HA 0.543 5.205 4.660 0.003 0.000 0.315 335 W C -0.531 176.045 176.519 0.095 0.000 1.033 335 W CA -1.108 56.283 57.345 0.078 0.000 1.275 335 W CB 1.002 30.490 29.460 0.047 0.000 1.250 335 W HN 0.580 nan 8.180 nan 0.000 0.421 336 N N 4.122 123.026 118.700 0.339 0.000 2.249 336 N HA 0.559 5.301 4.740 0.003 0.000 0.296 336 N C -0.438 175.173 175.510 0.168 0.000 1.051 336 N CA 0.309 53.439 53.050 0.133 0.000 0.815 336 N CB 2.061 40.650 38.487 0.170 0.000 1.487 336 N HN 0.780 nan 8.380 nan 0.000 0.475 337 G N 3.074 111.916 108.800 0.071 0.000 3.190 337 G HA2 -0.133 3.829 3.960 0.003 0.000 0.686 337 G HA3 -0.133 3.829 3.960 0.003 0.000 0.686 337 G C -3.025 172.019 174.900 0.239 0.000 1.033 337 G CA -0.831 44.352 45.100 0.139 0.000 0.797 337 G HN 0.526 nan 8.290 nan 0.000 0.567 338 P HA 0.286 nan 4.420 nan 0.000 0.269 338 P C 0.705 178.222 177.300 0.361 0.000 1.209 338 P CA -0.393 62.930 63.100 0.372 0.000 0.776 338 P CB 0.995 32.835 31.700 0.234 0.000 0.876 339 I N 0.152 120.991 120.570 0.448 0.000 3.462 339 I HA 0.239 4.411 4.170 0.003 0.000 0.290 339 I C 1.414 177.700 176.117 0.281 0.000 1.236 339 I CA 0.751 62.246 61.300 0.325 0.000 1.418 339 I CB -0.807 37.365 38.000 0.287 0.000 1.102 339 I HN 0.476 nan 8.210 nan 0.000 0.441 340 G N -0.037 108.943 108.800 0.301 0.000 2.684 340 G HA2 0.451 4.413 3.960 0.003 0.000 0.290 340 G HA3 0.451 4.413 3.960 0.003 0.000 0.290 340 G C -0.897 174.058 174.900 0.092 0.000 1.425 340 G CA -0.378 44.868 45.100 0.242 0.000 0.822 340 G HN -0.253 nan 8.290 nan 0.000 0.482 341 V N 2.493 122.410 119.914 0.005 0.000 1.935 341 V HA 0.072 4.193 4.120 0.003 0.000 0.262 341 V C 1.556 177.531 176.094 -0.198 0.000 1.726 341 V CA 0.072 62.200 62.300 -0.288 0.000 1.656 341 V CB -1.973 29.592 31.823 -0.430 0.000 1.532 341 V HN 0.640 nan 8.190 nan 0.000 0.509 342 F N 0.341 120.312 119.950 0.034 0.000 2.411 342 F HA -0.103 4.425 4.527 0.003 0.000 0.299 342 F C 1.601 177.413 175.800 0.020 0.000 1.077 342 F CA 0.868 58.910 58.000 0.069 0.000 1.439 342 F CB -0.786 38.259 39.000 0.075 0.000 1.085 342 F HN 0.320 nan 8.300 nan 0.000 0.564 343 E N -0.211 119.847 120.200 -0.236 0.000 2.153 343 E HA -0.119 4.232 4.350 0.003 0.000 0.194 343 E C 0.256 176.904 176.600 0.080 0.000 0.988 343 E CA 1.160 57.466 56.400 -0.157 0.000 0.811 343 E CB -0.194 29.178 29.700 -0.547 0.000 0.746 343 E HN 0.429 nan 8.360 nan 0.000 0.466 344 W N 0.897 122.273 121.300 0.127 0.000 2.551 344 W HA 0.251 4.913 4.660 0.003 0.000 0.330 344 W C 0.909 177.512 176.519 0.141 0.000 1.063 344 W CA -1.465 55.963 57.345 0.138 0.000 1.222 344 W CB 0.637 30.216 29.460 0.199 0.000 1.349 344 W HN -0.077 nan 8.180 nan 0.000 0.536 345 D N 1.864 122.435 120.400 0.284 0.000 2.106 345 D HA -0.190 4.451 4.640 0.003 0.000 0.191 345 D C 2.060 178.387 176.300 0.045 0.000 0.997 345 D CA 2.245 56.330 54.000 0.141 0.000 0.834 345 D CB -0.419 40.425 40.800 0.073 0.000 0.956 345 D HN 0.417 nan 8.370 nan 0.000 0.448 346 A N 0.122 122.868 122.820 -0.124 0.000 2.084 346 A HA -0.169 4.153 4.320 0.003 0.000 0.221 346 A C 1.275 178.497 177.584 -0.603 0.000 1.161 346 A CA 1.167 52.908 52.037 -0.493 0.000 0.653 346 A CB -0.664 17.798 19.000 -0.897 0.000 0.802 346 A HN 0.272 nan 8.150 nan 0.000 0.457 347 F N -2.455 117.629 119.950 0.223 0.000 2.764 347 F HA 0.507 5.036 4.527 0.003 0.000 0.310 347 F C 1.475 177.397 175.800 0.204 0.000 1.124 347 F CA 0.204 58.333 58.000 0.215 0.000 1.252 347 F CB 0.305 39.449 39.000 0.239 0.000 1.010 347 F HN 0.131 nan 8.300 nan 0.000 0.518 348 A N -0.433 122.567 122.820 0.300 0.000 2.348 348 A HA 0.135 4.457 4.320 0.003 0.000 0.224 348 A C 2.047 179.763 177.584 0.220 0.000 1.227 348 A CA 0.080 52.295 52.037 0.296 0.000 0.885 348 A CB -0.099 19.066 19.000 0.275 0.000 0.933 348 A HN 0.219 nan 8.150 nan 0.000 0.506 349 K N 0.023 120.528 120.400 0.174 0.000 2.020 349 K HA -0.163 4.159 4.320 0.003 0.000 0.212 349 K C 2.133 178.810 176.600 0.128 0.000 1.050 349 K CA 1.573 57.935 56.287 0.124 0.000 0.929 349 K CB -0.412 32.146 32.500 0.097 0.000 0.714 349 K HN 0.453 nan 8.250 nan 0.000 0.443 350 G N 0.275 109.168 108.800 0.155 0.000 2.446 350 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 350 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 350 G C 1.494 176.482 174.900 0.146 0.000 1.168 350 G CA 1.589 46.769 45.100 0.132 0.000 0.771 350 G HN 0.272 nan 8.290 nan 0.000 0.551 351 T N 0.342 115.035 114.554 0.233 0.000 2.674 351 T HA -0.081 4.271 4.350 0.003 0.000 0.265 351 T C 2.227 177.059 174.700 0.218 0.000 1.039 351 T CA 1.507 63.787 62.100 0.301 0.000 1.150 351 T CB -0.193 68.913 68.868 0.397 0.000 0.864 351 T HN 0.396 nan 8.240 nan 0.000 0.427 352 K N 1.146 121.635 120.400 0.148 0.000 2.103 352 K HA -0.094 4.228 4.320 0.003 0.000 0.207 352 K C 2.426 179.072 176.600 0.077 0.000 1.048 352 K CA 1.357 57.700 56.287 0.094 0.000 0.930 352 K CB -0.312 32.232 32.500 0.074 0.000 0.716 352 K HN 0.293 nan 8.250 nan 0.000 0.444 353 A N 1.300 124.159 122.820 0.064 0.000 1.898 353 A HA -0.126 4.196 4.320 0.003 0.000 0.216 353 A C 2.033 179.614 177.584 -0.006 0.000 1.181 353 A CA 1.222 53.275 52.037 0.026 0.000 0.620 353 A CB -0.530 18.480 19.000 0.017 0.000 0.819 353 A HN 0.395 nan 8.150 nan 0.000 0.442 354 L N -0.914 120.292 121.223 -0.028 0.000 2.027 354 L HA -0.122 4.219 4.340 0.003 0.000 0.206 354 L C 2.395 179.207 176.870 -0.097 0.000 1.074 354 L CA 2.744 57.488 54.840 -0.160 0.000 0.745 354 L CB -0.654 41.185 42.059 -0.365 0.000 0.898 354 L HN 0.444 nan 8.230 nan 0.000 0.433 355 M N -0.016 119.646 119.600 0.105 0.000 2.089 355 M HA -0.257 4.224 4.480 0.003 0.000 0.257 355 M C 1.759 178.124 176.300 0.107 0.000 1.071 355 M CA 2.052 57.505 55.300 0.256 0.000 1.096 355 M CB -0.904 31.837 32.600 0.235 0.000 1.330 355 M HN 0.365 nan 8.290 nan 0.000 0.403 356 D N 0.116 120.548 120.400 0.053 0.000 2.087 356 D HA -0.173 4.468 4.640 0.003 0.000 0.192 356 D C 1.925 178.231 176.300 0.009 0.000 0.993 356 D CA 1.675 55.691 54.000 0.026 0.000 0.828 356 D CB -0.496 40.312 40.800 0.014 0.000 0.968 356 D HN 0.457 nan 8.370 nan 0.000 0.448 357 E N 0.461 120.652 120.200 -0.015 0.000 2.219 357 E HA -0.116 4.236 4.350 0.003 0.000 0.198 357 E C 2.352 178.938 176.600 -0.023 0.000 0.998 357 E CA 0.318 56.698 56.400 -0.033 0.000 0.818 357 E CB -0.222 29.437 29.700 -0.068 0.000 0.741 357 E HN 0.213 nan 8.360 nan 0.000 0.477 358 V N 0.539 120.449 119.914 -0.007 0.000 2.488 358 V HA -0.144 3.978 4.120 0.003 0.000 0.246 358 V C 2.468 178.588 176.094 0.044 0.000 1.046 358 V CA 0.859 63.177 62.300 0.029 0.000 1.053 358 V CB -0.227 31.657 31.823 0.101 0.000 0.679 358 V HN 0.055 nan 8.190 nan 0.000 0.458 359 V N 0.110 120.049 119.914 0.043 0.000 2.307 359 V HA -0.258 3.864 4.120 0.003 0.000 0.245 359 V C 2.410 178.514 176.094 0.017 0.000 1.045 359 V CA 2.297 64.615 62.300 0.030 0.000 1.024 359 V CB -0.595 31.243 31.823 0.025 0.000 0.651 359 V HN 0.523 nan 8.190 nan 0.000 0.449 360 K N 0.155 120.562 120.400 0.011 0.000 2.211 360 K HA -0.159 4.163 4.320 0.003 0.000 0.204 360 K C 2.021 178.624 176.600 0.005 0.000 1.047 360 K CA 1.461 57.750 56.287 0.004 0.000 0.935 360 K CB -0.228 32.271 32.500 -0.002 0.000 0.728 360 K HN 0.462 nan 8.250 nan 0.000 0.452 361 A N -0.054 122.771 122.820 0.008 0.000 2.016 361 A HA -0.044 4.278 4.320 0.003 0.000 0.217 361 A C 2.007 179.601 177.584 0.017 0.000 1.162 361 A CA 1.520 53.564 52.037 0.011 0.000 0.662 361 A CB -0.491 18.517 19.000 0.013 0.000 0.812 361 A HN 0.342 nan 8.150 nan 0.000 0.450 362 T N 0.213 114.778 114.554 0.020 0.000 2.777 362 T HA -0.105 4.247 4.350 0.003 0.000 0.266 362 T C 2.183 176.890 174.700 0.013 0.000 1.040 362 T CA 1.705 63.817 62.100 0.020 0.000 1.141 362 T CB -0.289 68.590 68.868 0.019 0.000 0.868 362 T HN 0.457 nan 8.240 nan 0.000 0.444 363 S N 1.770 117.475 115.700 0.009 0.000 2.400 363 S HA -0.047 4.425 4.470 0.003 0.000 0.232 363 S C 1.480 176.082 174.600 0.004 0.000 1.025 363 S CA 0.679 58.882 58.200 0.005 0.000 0.993 363 S CB -0.247 62.955 63.200 0.003 0.000 0.808 363 S HN 0.455 nan 8.310 nan 0.000 0.478 364 N N 0.814 119.517 118.700 0.006 0.000 2.466 364 N HA 0.190 4.931 4.740 0.003 0.000 0.251 364 N C 0.955 176.468 175.510 0.005 0.000 1.164 364 N CA 0.537 53.589 53.050 0.004 0.000 0.888 364 N CB 0.446 38.935 38.487 0.004 0.000 1.177 364 N HN 0.497 nan 8.380 nan 0.000 0.498 365 G N 0.367 109.170 108.800 0.005 0.000 2.162 365 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 365 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 365 G C 0.315 175.218 174.900 0.005 0.000 0.976 365 G CA 0.218 45.320 45.100 0.002 0.000 0.655 365 G HN 0.513 nan 8.290 nan 0.000 0.533 366 C N 1.336 120.644 119.300 0.013 0.000 2.415 366 C HA 0.655 5.117 4.460 0.003 0.000 0.369 366 C C 1.136 176.140 174.990 0.024 0.000 1.279 366 C CA -0.583 58.446 59.018 0.019 0.000 1.886 366 C CB 0.192 27.949 27.740 0.029 0.000 2.468 366 C HN 0.511 nan 8.230 nan 0.000 0.553 367 V N 6.934 126.859 119.914 0.019 0.000 2.530 367 V HA 0.419 4.541 4.120 0.003 0.000 0.282 367 V C 0.713 176.836 176.094 0.047 0.000 1.048 367 V CA 0.276 62.600 62.300 0.041 0.000 0.997 367 V CB 1.433 33.267 31.823 0.018 0.000 0.987 367 V HN 1.013 nan 8.190 nan 0.000 0.477 368 T N 3.387 117.974 114.554 0.056 0.000 2.881 368 T HA 0.722 5.073 4.350 0.003 0.000 0.291 368 T C -0.843 173.872 174.700 0.025 0.000 0.990 368 T CA -0.488 61.648 62.100 0.060 0.000 0.976 368 T CB 1.074 69.983 68.868 0.069 0.000 0.970 368 T HN 0.313 nan 8.240 nan 0.000 0.438 369 I N 3.790 124.382 120.570 0.036 0.000 2.362 369 I HA 0.465 4.636 4.170 0.003 0.000 0.289 369 I C -0.418 175.725 176.117 0.042 0.000 0.994 369 I CA -1.033 60.247 61.300 -0.034 0.000 1.158 369 I CB 1.497 39.413 38.000 -0.140 0.000 1.315 369 I HN 0.563 nan 8.210 nan 0.000 0.451 370 I N 5.383 125.933 120.570 -0.034 0.000 2.362 370 I HA 0.438 4.610 4.170 0.003 0.000 0.289 370 I C 0.784 176.859 176.117 -0.070 0.000 0.994 370 I CA -0.249 61.015 61.300 -0.060 0.000 1.158 370 I CB 1.706 39.610 38.000 -0.161 0.000 1.315 370 I HN 0.636 nan 8.210 nan 0.000 0.451 388 V N -3.024 116.873 119.914 -0.028 0.000 3.166 388 V HA 0.557 4.679 4.120 0.003 0.000 0.317 388 V C 1.538 177.604 176.094 -0.046 0.000 1.136 388 V CA -0.618 61.669 62.300 -0.021 0.000 1.035 388 V CB 1.812 33.626 31.823 -0.017 0.000 1.110 388 V HN 0.037 nan 8.190 nan 0.000 0.450 389 S N 0.149 115.829 115.700 -0.034 0.000 2.351 389 S HA -0.110 4.362 4.470 0.003 0.000 0.220 389 S C 0.539 174.998 174.600 -0.236 0.000 1.035 389 S CA 2.305 60.480 58.200 -0.043 0.000 1.031 389 S CB -0.475 62.767 63.200 0.070 0.000 0.928 389 S HN 1.085 nan 8.310 nan 0.000 0.433 390 H N -0.956 117.822 119.070 -0.486 0.000 2.894 390 H HA 0.577 5.135 4.556 0.003 0.000 0.367 390 H C -1.771 173.351 175.328 -0.342 0.000 1.144 390 H CA -0.658 55.001 56.048 -0.648 0.000 1.180 390 H CB 1.356 30.307 29.762 -1.352 0.000 1.758 390 H HN -0.070 nan 8.280 nan 0.000 0.541 391 V N 4.110 123.472 119.914 -0.921 0.000 2.349 391 V HA 0.258 4.380 4.120 0.003 0.000 0.284 391 V C 0.287 175.941 176.094 -0.733 0.000 1.014 391 V CA -0.734 61.192 62.300 -0.623 0.000 0.826 391 V CB 1.042 32.666 31.823 -0.331 0.000 1.009 391 V HN 0.896 nan 8.190 nan 0.000 0.431 392 S N 3.163 118.589 115.700 -0.457 0.000 2.552 392 S HA 0.050 4.521 4.470 0.003 0.000 0.289 392 S C 1.411 176.010 174.600 -0.002 0.000 1.304 392 S CA 0.496 58.675 58.200 -0.035 0.000 1.063 392 S CB 0.732 64.136 63.200 0.340 0.000 0.848 392 S HN 1.046 nan 8.310 nan 0.000 0.499 393 T N 1.482 116.095 114.554 0.098 0.000 3.086 393 T HA 0.366 4.717 4.350 0.003 0.000 0.250 393 T C 0.530 175.309 174.700 0.131 0.000 1.074 393 T CA 0.137 62.293 62.100 0.092 0.000 0.988 393 T CB 0.127 69.060 68.868 0.109 0.000 0.988 393 T HN 0.672 nan 8.240 nan 0.000 0.530 394 G N -0.392 108.513 108.800 0.175 0.000 3.113 394 G HA2 0.541 4.502 3.960 0.003 0.000 0.301 394 G HA3 0.541 4.502 3.960 0.003 0.000 0.301 394 G C 0.783 175.649 174.900 -0.057 0.000 1.606 394 G CA -0.112 45.025 45.100 0.063 0.000 1.060 394 G HN 0.268 nan 8.290 nan 0.000 0.540 395 G N 2.202 110.965 108.800 -0.063 0.000 2.777 395 G HA2 -0.094 3.867 3.960 0.003 0.000 0.217 395 G HA3 -0.094 3.867 3.960 0.003 0.000 0.217 395 G C 1.931 176.697 174.900 -0.223 0.000 1.295 395 G CA 1.666 46.708 45.100 -0.097 0.000 0.800 395 G HN 1.122 nan 8.290 nan 0.000 0.637 396 G N 1.131 109.742 108.800 -0.314 0.000 2.599 396 G HA2 -0.097 3.865 3.960 0.003 0.000 0.219 396 G HA3 -0.097 3.865 3.960 0.003 0.000 0.219 396 G C 2.140 176.537 174.900 -0.839 0.000 1.193 396 G CA 2.513 47.279 45.100 -0.556 0.000 0.778 396 G HN 0.969 nan 8.290 nan 0.000 0.589 397 A N 0.904 123.001 122.820 -1.204 0.000 1.883 397 A HA -0.094 4.228 4.320 0.003 0.000 0.217 397 A C 2.808 180.050 177.584 -0.570 0.000 1.186 397 A CA 3.222 54.715 52.037 -0.907 0.000 0.624 397 A CB -1.031 17.305 19.000 -1.107 0.000 0.822 397 A HN 1.027 nan 8.150 nan 0.000 0.444 398 S N -0.142 115.291 115.700 -0.444 0.000 2.370 398 S HA -0.186 4.285 4.470 0.003 0.000 0.226 398 S C 2.019 176.410 174.600 -0.347 0.000 1.033 398 S CA 1.514 59.436 58.200 -0.464 0.000 1.011 398 S CB -0.809 62.156 63.200 -0.392 0.000 0.852 398 S HN 0.555 nan 8.310 nan 0.000 0.457 399 L N 1.337 122.433 121.223 -0.211 0.000 2.042 399 L HA -0.100 4.242 4.340 0.003 0.000 0.210 399 L C 2.690 179.514 176.870 -0.077 0.000 1.076 399 L CA 1.970 56.753 54.840 -0.094 0.000 0.749 399 L CB -0.472 41.541 42.059 -0.077 0.000 0.893 399 L HN 0.394 nan 8.230 nan 0.000 0.432 400 E N -0.307 119.818 120.200 -0.126 0.000 2.204 400 E HA -0.214 4.138 4.350 0.003 0.000 0.194 400 E C 2.276 178.856 176.600 -0.033 0.000 0.989 400 E CA 0.998 57.359 56.400 -0.066 0.000 0.824 400 E CB -0.072 29.588 29.700 -0.067 0.000 0.756 400 E HN 0.570 nan 8.360 nan 0.000 0.477 401 L N 0.585 121.772 121.223 -0.061 0.000 2.005 401 L HA -0.176 4.165 4.340 0.003 0.000 0.207 401 L C 2.431 179.348 176.870 0.079 0.000 1.072 401 L CA 0.873 55.722 54.840 0.015 0.000 0.744 401 L CB -0.256 41.804 42.059 0.002 0.000 0.895 401 L HN 0.165 nan 8.230 nan 0.000 0.433 402 L N -0.480 120.798 121.223 0.091 0.000 2.129 402 L HA -0.251 4.091 4.340 0.003 0.000 0.212 402 L C 2.288 179.223 176.870 0.108 0.000 1.087 402 L CA 1.330 56.266 54.840 0.160 0.000 0.757 402 L CB -0.540 41.629 42.059 0.183 0.000 0.896 402 L HN 0.342 nan 8.230 nan 0.000 0.434 403 E N -0.297 119.943 120.200 0.066 0.000 2.358 403 E HA -0.018 4.334 4.350 0.003 0.000 0.195 403 E C 1.419 178.051 176.600 0.054 0.000 1.010 403 E CA 0.559 56.991 56.400 0.053 0.000 0.856 403 E CB 0.082 29.802 29.700 0.034 0.000 0.795 403 E HN 0.579 nan 8.360 nan 0.000 0.504 404 G N 1.874 110.710 108.800 0.060 0.000 2.131 404 G HA2 -0.249 3.713 3.960 0.003 0.000 0.223 404 G HA3 -0.249 3.713 3.960 0.003 0.000 0.223 404 G C -0.076 174.851 174.900 0.044 0.000 0.990 404 G CA -0.140 44.995 45.100 0.057 0.000 0.671 404 G HN 0.106 nan 8.290 nan 0.000 0.521 405 K N 0.085 120.507 120.400 0.037 0.000 2.118 405 K HA 0.608 4.930 4.320 0.003 0.000 0.267 405 K C 0.749 177.368 176.600 0.032 0.000 0.991 405 K CA -0.725 55.579 56.287 0.029 0.000 0.916 405 K CB 1.254 33.767 32.500 0.021 0.000 1.041 405 K HN 0.404 nan 8.250 nan 0.000 0.455 406 I N -0.158 120.430 120.570 0.030 0.000 2.441 406 I HA 0.198 4.370 4.170 0.003 0.000 0.287 406 I C -0.438 175.695 176.117 0.027 0.000 1.049 406 I CA -0.271 61.049 61.300 0.033 0.000 1.381 406 I CB 0.172 38.190 38.000 0.030 0.000 1.409 406 I HN 0.279 nan 8.210 nan 0.000 0.523 407 L N 7.556 128.798 121.223 0.032 0.000 2.260 407 L HA 0.330 4.671 4.340 0.003 0.000 0.289 407 L C -1.424 175.459 176.870 0.022 0.000 1.057 407 L CA -1.455 53.396 54.840 0.019 0.000 0.811 407 L CB 1.030 43.093 42.059 0.007 0.000 1.184 407 L HN 0.445 nan 8.230 nan 0.000 0.429 408 P HA -0.175 nan 4.420 nan 0.000 0.216 408 P C 1.491 178.806 177.300 0.025 0.000 1.150 408 P CA 1.212 64.318 63.100 0.011 0.000 0.843 408 P CB 0.302 31.998 31.700 -0.007 0.000 0.787 409 G N -0.915 107.899 108.800 0.023 0.000 2.443 409 G HA2 -0.165 3.797 3.960 0.003 0.000 0.219 409 G HA3 -0.165 3.797 3.960 0.003 0.000 0.219 409 G C 1.469 176.424 174.900 0.092 0.000 1.131 409 G CA 0.496 45.632 45.100 0.059 0.000 0.775 409 G HN 0.190 nan 8.290 nan 0.000 0.547 410 V N 0.191 120.156 119.914 0.084 0.000 2.535 410 V HA -0.004 4.118 4.120 0.003 0.000 0.246 410 V C 2.619 178.760 176.094 0.080 0.000 1.045 410 V CA 1.245 63.606 62.300 0.101 0.000 1.058 410 V CB -0.029 31.864 31.823 0.115 0.000 0.689 410 V HN 0.185 nan 8.190 nan 0.000 0.461 411 E N 0.947 121.184 120.200 0.062 0.000 2.150 411 E HA -0.101 4.251 4.350 0.003 0.000 0.193 411 E C 2.194 178.824 176.600 0.049 0.000 0.985 411 E CA 1.327 57.756 56.400 0.049 0.000 0.814 411 E CB -0.365 29.357 29.700 0.036 0.000 0.752 411 E HN 0.546 nan 8.360 nan 0.000 0.466 412 A N 0.565 123.419 122.820 0.056 0.000 2.239 412 A HA 0.022 4.344 4.320 0.003 0.000 0.209 412 A C 1.048 178.682 177.584 0.083 0.000 1.171 412 A CA 0.160 52.229 52.037 0.053 0.000 0.768 412 A CB -0.377 18.649 19.000 0.042 0.000 0.790 412 A HN 0.079 nan 8.150 nan 0.000 0.478 413 L N 0.297 121.576 121.223 0.094 0.000 2.375 413 L HA 0.240 4.582 4.340 0.003 0.000 0.271 413 L C 0.435 177.349 176.870 0.073 0.000 1.107 413 L CA -0.589 54.313 54.840 0.104 0.000 0.806 413 L CB 1.386 43.503 42.059 0.096 0.000 1.146 413 L HN 0.034 nan 8.230 nan 0.000 0.447 414 S N 1.371 117.115 115.700 0.073 0.000 2.560 414 S HA 0.056 4.528 4.470 0.003 0.000 0.284 414 S C -0.080 174.545 174.600 0.042 0.000 1.327 414 S CA -0.425 57.806 58.200 0.051 0.000 1.055 414 S CB 0.068 63.298 63.200 0.051 0.000 0.868 414 S HN 0.512 nan 8.310 nan 0.000 0.506 415 N N 1.911 120.631 118.700 0.033 0.000 2.497 415 N HA 0.216 4.958 4.740 0.003 0.000 0.268 415 N C 0.211 175.735 175.510 0.024 0.000 1.171 415 N CA -0.329 52.738 53.050 0.028 0.000 0.948 415 N CB 0.339 38.840 38.487 0.022 0.000 1.069 415 N HN 0.529 nan 8.380 nan 0.000 0.460 416 M N 0.000 119.614 119.600 0.023 0.000 2.572 416 M HA 0.000 4.482 4.480 0.003 0.000 0.227 416 M CA 0.000 55.311 55.300 0.019 0.000 0.988 416 M CB 0.000 32.609 32.600 0.015 0.000 1.302 416 M HN 0.000 nan 8.290 nan 0.000 0.411