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 1n8f_1_B DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLQKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLESGEP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 0.000 0.000 1.165 8 L CA 0.000 54.841 54.840 0.001 0.000 0.813 8 L CB 0.000 42.059 42.059 0.001 0.000 0.961 9 R N 0.552 121.051 120.500 -0.002 0.000 2.466 9 R HA 0.415 4.755 4.340 0.000 0.000 0.279 9 R C -0.620 175.674 176.300 -0.009 0.000 0.976 9 R CA -0.151 55.947 56.100 -0.004 0.000 1.081 9 R CB 0.231 30.529 30.300 -0.005 0.000 1.215 9 R HN 0.212 nan 8.270 nan 0.000 0.546 10 I N 1.804 122.370 120.570 -0.007 0.000 2.307 10 I HA 0.110 4.280 4.170 0.000 0.000 0.289 10 I C 0.949 177.062 176.117 -0.007 0.000 1.021 10 I CA -0.214 61.079 61.300 -0.011 0.000 1.224 10 I CB 1.531 39.526 38.000 -0.008 0.000 1.376 10 I HN -0.118 nan 8.210 nan 0.000 0.470 11 K N 5.108 125.503 120.400 -0.009 0.000 2.044 11 K HA 0.061 4.382 4.320 0.000 0.000 0.204 11 K C 0.193 176.794 176.600 0.002 0.000 1.045 11 K CA 1.011 57.297 56.287 -0.002 0.000 0.951 11 K CB 0.315 32.815 32.500 -0.000 0.000 0.738 11 K HN 0.633 nan 8.250 nan 0.000 0.443 12 E N -0.270 119.929 120.200 -0.003 0.000 2.408 12 E HA 0.528 4.878 4.350 0.000 0.000 0.275 12 E C -0.907 175.692 176.600 -0.001 0.000 0.935 12 E CA -0.514 55.888 56.400 0.004 0.000 0.775 12 E CB 2.453 32.161 29.700 0.013 0.000 1.277 12 E HN -0.096 nan 8.360 nan 0.000 0.455 13 I N 1.620 122.194 120.570 0.006 0.000 2.468 13 I HA 0.349 4.520 4.170 0.000 0.000 0.285 13 I C -0.843 175.284 176.117 0.015 0.000 1.039 13 I CA -0.697 60.607 61.300 0.007 0.000 1.074 13 I CB 1.540 39.545 38.000 0.009 0.000 1.228 13 I HN 0.289 nan 8.210 nan 0.000 0.436 14 K N 4.739 125.149 120.400 0.017 0.000 2.267 14 K HA 0.490 4.810 4.320 0.000 0.000 0.246 14 K C -0.698 175.919 176.600 0.028 0.000 0.954 14 K CA -0.880 55.422 56.287 0.025 0.000 0.824 14 K CB 1.897 34.416 32.500 0.031 0.000 1.167 14 K HN 0.435 nan 8.250 nan 0.000 0.431 15 E N 1.445 121.665 120.200 0.033 0.000 2.414 15 E HA 0.031 4.381 4.350 0.000 0.000 0.263 15 E C -0.873 175.751 176.600 0.040 0.000 1.000 15 E CA -0.058 56.366 56.400 0.040 0.000 0.914 15 E CB 0.429 30.153 29.700 0.041 0.000 0.948 15 E HN 0.147 nan 8.360 nan 0.000 0.444 16 L N 4.170 125.423 121.223 0.050 0.000 2.356 16 L HA 0.318 4.658 4.340 0.000 0.000 0.277 16 L C -1.125 175.795 176.870 0.083 0.000 0.996 16 L CA -0.429 54.442 54.840 0.052 0.000 0.822 16 L CB 1.139 43.231 42.059 0.055 0.000 1.256 16 L HN 0.492 nan 8.230 nan 0.000 0.413 17 L N 7.217 128.490 121.223 0.082 0.000 2.490 17 L HA 0.271 4.611 4.340 0.000 0.000 0.274 17 L C -1.775 175.213 176.870 0.197 0.000 1.201 17 L CA -1.334 53.572 54.840 0.110 0.000 0.869 17 L CB 0.255 42.372 42.059 0.098 0.000 1.123 17 L HN 0.544 nan 8.230 nan 0.000 0.484 18 P HA 0.199 nan 4.420 nan 0.000 0.276 18 P C -2.400 174.838 177.300 -0.104 0.000 1.252 18 P CA -1.774 61.336 63.100 0.016 0.000 0.802 18 P CB 0.556 32.224 31.700 -0.053 0.000 1.035 19 P HA -0.167 nan 4.420 nan 0.000 0.216 19 P C 1.621 178.683 177.300 -0.396 0.000 1.153 19 P CA 1.529 64.148 63.100 -0.802 0.000 0.858 19 P CB -0.472 30.652 31.700 -0.960 0.000 0.789 20 V N -2.486 117.166 119.914 -0.437 0.000 2.568 20 V HA -0.242 3.879 4.120 0.000 0.000 0.253 20 V C 2.189 178.167 176.094 -0.192 0.000 1.072 20 V CA 1.921 63.986 62.300 -0.393 0.000 1.084 20 V CB -2.153 29.319 31.823 -0.584 0.000 0.676 20 V HN 0.046 nan 8.190 nan 0.000 0.469 21 A N 0.594 123.345 122.820 -0.114 0.000 1.898 21 A HA 0.011 4.331 4.320 0.000 0.000 0.216 21 A C 2.232 179.794 177.584 -0.036 0.000 1.181 21 A CA 1.893 53.902 52.037 -0.047 0.000 0.620 21 A CB -0.512 18.491 19.000 0.005 0.000 0.819 21 A HN 0.459 nan 8.150 nan 0.000 0.442 22 L N -0.449 120.791 121.223 0.028 0.000 2.109 22 L HA -0.050 4.291 4.340 0.000 0.000 0.207 22 L C 2.491 179.403 176.870 0.070 0.000 1.086 22 L CA 1.213 56.120 54.840 0.111 0.000 0.760 22 L CB -1.286 40.927 42.059 0.256 0.000 0.910 22 L HN 0.400 nan 8.230 nan 0.000 0.437 23 L N -0.936 120.276 121.223 -0.020 0.000 2.093 23 L HA -0.205 4.136 4.340 0.000 0.000 0.208 23 L C 2.759 179.601 176.870 -0.045 0.000 1.085 23 L CA 0.960 55.778 54.840 -0.037 0.000 0.755 23 L CB -0.435 41.550 42.059 -0.123 0.000 0.904 23 L HN 0.312 nan 8.230 nan 0.000 0.435 24 Q N 0.074 119.825 119.800 -0.082 0.000 2.083 24 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 24 Q C 2.157 178.078 176.000 -0.131 0.000 0.969 24 Q CA 1.299 57.051 55.803 -0.086 0.000 0.838 24 Q CB -0.116 28.574 28.738 -0.080 0.000 0.900 24 Q HN 0.437 nan 8.270 nan 0.000 0.436 25 K N -0.401 119.868 120.400 -0.218 0.000 2.097 25 K HA -0.049 4.271 4.320 0.000 0.000 0.205 25 K C -0.044 176.189 176.600 -0.611 0.000 1.050 25 K CA 0.729 56.730 56.287 -0.476 0.000 0.938 25 K CB 0.216 32.300 32.500 -0.693 0.000 0.718 25 K HN 0.024 nan 8.250 nan 0.000 0.442 26 F N 1.864 121.808 119.950 -0.010 0.000 2.449 26 F HA 0.350 4.877 4.527 0.000 0.000 0.329 26 F C -2.370 173.424 175.800 -0.011 0.000 1.245 26 F CA -2.615 55.381 58.000 -0.007 0.000 1.193 26 F CB 1.248 40.244 39.000 -0.006 0.000 1.425 26 F HN -0.092 nan 8.300 nan 0.000 0.544 27 P HA 0.142 nan 4.420 nan 0.000 0.272 27 P C -0.243 177.101 177.300 0.072 0.000 1.223 27 P CA -0.257 62.880 63.100 0.061 0.000 0.784 27 P CB 0.847 32.562 31.700 0.025 0.000 0.923 28 A N 2.168 125.016 122.820 0.047 0.000 2.477 28 A HA 0.430 4.750 4.320 0.000 0.000 0.246 28 A C 0.740 178.344 177.584 0.034 0.000 1.078 28 A CA 0.084 52.146 52.037 0.040 0.000 0.770 28 A CB -0.667 18.348 19.000 0.024 0.000 1.011 28 A HN 0.634 nan 8.150 nan 0.000 0.494 29 T N -0.392 114.183 114.554 0.035 0.000 2.816 29 T HA 0.262 4.613 4.350 0.000 0.000 0.282 29 T C 1.006 175.718 174.700 0.020 0.000 0.993 29 T CA 0.226 62.344 62.100 0.030 0.000 0.994 29 T CB 0.923 69.811 68.868 0.034 0.000 1.025 29 T HN 0.753 nan 8.240 nan 0.000 0.529 30 E N 0.437 120.647 120.200 0.018 0.000 2.077 30 E HA -0.259 4.091 4.350 0.000 0.000 0.193 30 E C 1.891 178.499 176.600 0.013 0.000 0.989 30 E CA 1.386 57.793 56.400 0.012 0.000 0.800 30 E CB -0.175 29.535 29.700 0.016 0.000 0.746 30 E HN 0.689 nan 8.360 nan 0.000 0.452 31 N N 0.030 118.744 118.700 0.024 0.000 2.188 31 N HA -0.094 4.646 4.740 0.000 0.000 0.184 31 N C 1.510 177.037 175.510 0.027 0.000 1.018 31 N CA 1.413 54.482 53.050 0.032 0.000 0.858 31 N CB -0.186 38.323 38.487 0.037 0.000 0.989 31 N HN 0.266 nan 8.380 nan 0.000 0.426 32 A N 0.255 123.090 122.820 0.025 0.000 1.898 32 A HA 0.088 4.409 4.320 0.000 0.000 0.216 32 A C 2.307 179.897 177.584 0.010 0.000 1.181 32 A CA 1.741 53.793 52.037 0.025 0.000 0.620 32 A CB -1.130 17.888 19.000 0.030 0.000 0.819 32 A HN 0.371 nan 8.150 nan 0.000 0.442 33 A N 0.169 122.987 122.820 -0.004 0.000 1.933 33 A HA -0.220 4.100 4.320 0.000 0.000 0.218 33 A C 1.922 179.459 177.584 -0.078 0.000 1.175 33 A CA 1.717 53.737 52.037 -0.027 0.000 0.628 33 A CB -0.850 18.134 19.000 -0.026 0.000 0.814 33 A HN 0.724 nan 8.150 nan 0.000 0.444 34 N N -0.878 117.769 118.700 -0.088 0.000 2.120 34 N HA -0.122 4.619 4.740 0.000 0.000 0.188 34 N C 1.674 177.076 175.510 -0.179 0.000 1.024 34 N CA 1.656 54.578 53.050 -0.213 0.000 0.852 34 N CB -0.221 38.235 38.487 -0.051 0.000 1.003 34 N HN 0.454 nan 8.380 nan 0.000 0.424 35 T N 0.786 115.339 114.554 -0.003 0.000 2.684 35 T HA -0.118 4.232 4.350 0.000 0.000 0.267 35 T C 2.138 176.864 174.700 0.044 0.000 1.036 35 T CA 0.988 63.126 62.100 0.063 0.000 1.148 35 T CB -0.352 68.553 68.868 0.062 0.000 0.863 35 T HN 0.007 nan 8.240 nan 0.000 0.436 36 V N 1.635 121.556 119.914 0.011 0.000 2.261 36 V HA -0.159 3.961 4.120 0.000 0.000 0.246 36 V C 2.902 178.998 176.094 0.003 0.000 1.047 36 V CA 1.707 64.023 62.300 0.026 0.000 1.015 36 V CB -1.301 30.536 31.823 0.022 0.000 0.642 36 V HN 0.540 nan 8.190 nan 0.000 0.446 37 A N -0.662 122.108 122.820 -0.083 0.000 1.883 37 A HA -0.274 4.046 4.320 0.000 0.000 0.217 37 A C 2.109 179.666 177.584 -0.045 0.000 1.186 37 A CA 2.133 54.102 52.037 -0.114 0.000 0.624 37 A CB -0.836 18.022 19.000 -0.237 0.000 0.822 37 A HN 0.675 nan 8.150 nan 0.000 0.444 38 H N -0.395 118.700 119.070 0.042 0.000 2.389 38 H HA 0.036 4.592 4.556 0.000 0.000 0.299 38 H C 2.524 177.885 175.328 0.055 0.000 1.081 38 H CA 1.285 57.360 56.048 0.044 0.000 1.345 38 H CB -0.759 29.025 29.762 0.037 0.000 1.393 38 H HN 0.528 nan 8.280 nan 0.000 0.520 39 A N 1.353 124.276 122.820 0.172 0.000 1.898 39 A HA -0.157 4.163 4.320 0.000 0.000 0.216 39 A C 2.524 180.191 177.584 0.138 0.000 1.181 39 A CA 1.254 53.373 52.037 0.135 0.000 0.620 39 A CB -0.359 18.713 19.000 0.119 0.000 0.819 39 A HN 0.291 nan 8.150 nan 0.000 0.442 40 R N -0.398 120.179 120.500 0.129 0.000 2.081 40 R HA -0.145 4.195 4.340 0.000 0.000 0.235 40 R C 2.392 178.782 176.300 0.150 0.000 1.131 40 R CA 1.720 57.901 56.100 0.135 0.000 0.960 40 R CB -0.282 30.071 30.300 0.088 0.000 0.856 40 R HN 0.631 nan 8.270 nan 0.000 0.436 41 K N 0.656 121.138 120.400 0.135 0.000 2.057 41 K HA -0.103 4.217 4.320 0.000 0.000 0.207 41 K C 2.061 178.767 176.600 0.177 0.000 1.049 41 K CA 1.396 57.777 56.287 0.157 0.000 0.931 41 K CB -0.092 32.494 32.500 0.144 0.000 0.714 41 K HN 0.153 nan 8.250 nan 0.000 0.440 42 A N 1.360 124.264 122.820 0.140 0.000 1.902 42 A HA -0.118 4.202 4.320 0.000 0.000 0.217 42 A C 2.078 179.719 177.584 0.095 0.000 1.181 42 A CA 1.441 53.538 52.037 0.100 0.000 0.623 42 A CB -0.518 18.528 19.000 0.077 0.000 0.818 42 A HN 0.367 nan 8.150 nan 0.000 0.443 43 I N -1.454 119.191 120.570 0.125 0.000 2.315 43 I HA -0.223 3.947 4.170 0.000 0.000 0.248 43 I C 2.471 178.674 176.117 0.142 0.000 1.117 43 I CA 1.638 63.014 61.300 0.126 0.000 1.404 43 I CB -0.438 37.678 38.000 0.195 0.000 1.071 43 I HN 0.572 nan 8.210 nan 0.000 0.419 44 H N 1.540 120.664 119.070 0.090 0.000 2.353 44 H HA -0.220 4.336 4.556 0.000 0.000 0.300 44 H C 2.219 177.582 175.328 0.060 0.000 1.090 44 H CA 1.995 58.091 56.048 0.080 0.000 1.327 44 H CB -0.005 29.800 29.762 0.072 0.000 1.383 44 H HN 0.107 nan 8.280 nan 0.000 0.508 45 K N -0.001 120.393 120.400 -0.011 0.000 2.097 45 K HA -0.093 4.227 4.320 0.000 0.000 0.206 45 K C 2.147 178.702 176.600 -0.076 0.000 1.049 45 K CA 1.622 57.869 56.287 -0.067 0.000 0.933 45 K CB -0.094 32.422 32.500 0.026 0.000 0.717 45 K HN 0.381 nan 8.250 nan 0.000 0.442 46 I N 0.984 121.532 120.570 -0.037 0.000 2.252 46 I HA -0.266 3.904 4.170 0.000 0.000 0.245 46 I C 2.030 178.115 176.117 -0.055 0.000 1.102 46 I CA 0.963 62.240 61.300 -0.039 0.000 1.385 46 I CB -0.102 37.879 38.000 -0.032 0.000 1.064 46 I HN 0.170 nan 8.210 nan 0.000 0.414 47 L N 0.336 121.526 121.223 -0.056 0.000 2.275 47 L HA -0.144 4.196 4.340 0.000 0.000 0.215 47 L C 2.076 178.900 176.870 -0.077 0.000 1.119 47 L CA 0.878 55.694 54.840 -0.040 0.000 0.790 47 L CB -0.425 41.651 42.059 0.027 0.000 0.919 47 L HN 0.163 nan 8.230 nan 0.000 0.443 48 K N 0.080 120.384 120.400 -0.160 0.000 2.444 48 K HA 0.157 4.477 4.320 0.000 0.000 0.193 48 K C 1.268 177.822 176.600 -0.077 0.000 1.024 48 K CA 0.765 56.962 56.287 -0.150 0.000 1.077 48 K CB 0.382 32.722 32.500 -0.268 0.000 0.833 48 K HN 0.323 nan 8.250 nan 0.000 0.517 49 G N 1.797 110.561 108.800 -0.059 0.000 2.136 49 G HA2 -0.300 3.661 3.960 0.000 0.000 0.242 49 G HA3 -0.300 3.661 3.960 0.000 0.000 0.242 49 G C 0.386 175.268 174.900 -0.029 0.000 0.989 49 G CA 0.420 45.500 45.100 -0.033 0.000 0.682 49 G HN 0.479 nan 8.290 nan 0.000 0.522 50 N N 0.017 118.694 118.700 -0.038 0.000 2.270 50 N HA 0.299 5.039 4.740 0.000 0.000 0.198 50 N C -0.332 175.169 175.510 -0.015 0.000 1.117 50 N CA 0.227 53.264 53.050 -0.023 0.000 0.845 50 N CB 0.426 38.899 38.487 -0.022 0.000 0.980 50 N HN 0.372 nan 8.380 nan 0.000 0.486 51 D N -0.020 120.369 120.400 -0.019 0.000 2.990 51 D HA 0.042 4.683 4.640 0.000 0.000 0.227 51 D C -0.973 175.318 176.300 -0.016 0.000 1.249 51 D CA -0.709 53.283 54.000 -0.013 0.000 0.891 51 D CB 1.241 42.035 40.800 -0.010 0.000 1.647 51 D HN 0.029 nan 8.370 nan 0.000 0.530 52 D N 1.930 122.323 120.400 -0.012 0.000 2.358 52 D HA 0.085 4.725 4.640 0.000 0.000 0.224 52 D C 0.269 176.560 176.300 -0.015 0.000 1.123 52 D CA -0.166 53.827 54.000 -0.012 0.000 0.833 52 D CB 0.078 40.873 40.800 -0.008 0.000 0.946 52 D HN 0.131 nan 8.370 nan 0.000 0.505 53 R N -0.381 120.108 120.500 -0.019 0.000 2.583 53 R HA 0.500 4.840 4.340 0.000 0.000 0.268 53 R C -0.578 175.702 176.300 -0.034 0.000 1.101 53 R CA -0.952 55.134 56.100 -0.023 0.000 1.180 53 R CB 0.849 31.136 30.300 -0.022 0.000 1.128 53 R HN 0.094 nan 8.270 nan 0.000 0.568 54 L N 2.076 123.274 121.223 -0.042 0.000 2.296 54 L HA 0.307 4.647 4.340 0.000 0.000 0.286 54 L C -1.193 175.623 176.870 -0.090 0.000 1.023 54 L CA -0.715 54.089 54.840 -0.061 0.000 0.812 54 L CB 1.431 43.461 42.059 -0.050 0.000 1.223 54 L HN 0.382 nan 8.230 nan 0.000 0.421 55 L N 6.531 127.680 121.223 -0.125 0.000 2.360 55 L HA 0.492 4.832 4.340 0.000 0.000 0.276 55 L C -0.950 175.789 176.870 -0.218 0.000 1.121 55 L CA 0.333 55.069 54.840 -0.174 0.000 0.845 55 L CB 0.991 42.912 42.059 -0.229 0.000 1.143 55 L HN 0.408 nan 8.230 nan 0.000 0.452 56 V N 6.416 126.204 119.914 -0.211 0.000 2.376 56 V HA 0.341 4.461 4.120 0.000 0.000 0.287 56 V C -0.346 175.600 176.094 -0.247 0.000 1.015 56 V CA -0.675 61.486 62.300 -0.232 0.000 0.834 56 V CB 1.616 33.337 31.823 -0.171 0.000 1.001 56 V HN 0.526 nan 8.190 nan 0.000 0.428 57 V N 7.088 126.808 119.914 -0.324 0.000 2.334 57 V HA 0.518 4.638 4.120 0.000 0.000 0.267 57 V C -0.178 175.797 176.094 -0.198 0.000 1.040 57 V CA -0.184 61.939 62.300 -0.295 0.000 0.866 57 V CB 1.231 32.757 31.823 -0.496 0.000 1.019 57 V HN 0.748 nan 8.190 nan 0.000 0.468 58 I N 4.001 124.505 120.570 -0.111 0.000 2.686 58 I HA 0.933 5.104 4.170 0.000 0.000 0.295 58 I C 0.089 176.201 176.117 -0.008 0.000 1.114 58 I CA 0.137 61.392 61.300 -0.076 0.000 1.038 58 I CB 2.109 40.075 38.000 -0.055 0.000 1.238 58 I HN 0.744 nan 8.210 nan 0.000 0.420 59 G N 5.400 114.139 108.800 -0.102 0.000 2.343 59 G HA2 0.181 4.141 3.960 0.000 0.000 0.289 59 G HA3 0.181 4.141 3.960 0.000 0.000 0.289 59 G C -3.370 171.261 174.900 -0.448 0.000 1.295 59 G CA -0.862 44.049 45.100 -0.315 0.000 0.869 59 G HN 0.363 nan 8.290 nan 0.000 0.522 60 P HA 0.193 nan 4.420 nan 0.000 0.267 60 P C 1.259 178.360 177.300 -0.332 0.000 1.200 60 P CA 0.031 62.814 63.100 -0.528 0.000 0.772 60 P CB 0.989 32.274 31.700 -0.692 0.000 0.855 61 C N 2.215 121.401 119.300 -0.191 0.000 2.413 61 C HA -0.048 4.412 4.460 0.000 0.000 0.276 61 C C 0.953 175.876 174.990 -0.113 0.000 1.248 61 C CA 1.768 60.696 59.018 -0.150 0.000 1.742 61 C CB -1.379 26.345 27.740 -0.027 0.000 2.017 61 C HN 0.738 nan 8.230 nan 0.000 0.481 62 S N -0.131 115.576 115.700 0.012 0.000 2.564 62 S HA 0.681 5.151 4.470 0.000 0.000 0.274 62 S C -1.144 173.556 174.600 0.168 0.000 1.124 62 S CA -0.791 57.489 58.200 0.134 0.000 0.869 62 S CB 1.097 64.494 63.200 0.328 0.000 1.105 62 S HN 0.197 nan 8.310 nan 0.000 0.472 63 I N 4.049 124.710 120.570 0.152 0.000 2.342 63 I HA 0.336 4.506 4.170 0.000 0.000 0.291 63 I C 1.167 177.530 176.117 0.410 0.000 1.010 63 I CA -0.201 61.190 61.300 0.151 0.000 1.308 63 I CB 0.648 38.667 38.000 0.032 0.000 1.400 63 I HN 1.094 nan 8.210 nan 0.000 0.488 64 H N 2.872 122.087 119.070 0.241 0.000 3.535 64 H HA 0.279 4.836 4.556 0.001 0.000 0.260 64 H C -0.859 174.539 175.328 0.117 0.000 1.173 64 H CA -0.228 55.956 56.048 0.227 0.000 1.168 64 H CB 1.203 30.957 29.762 -0.014 0.000 1.568 64 H HN 0.498 nan 8.280 nan 0.000 0.602 65 D N 1.411 121.616 120.400 -0.325 0.000 2.478 65 D HA 0.269 4.909 4.640 0.000 0.000 0.240 65 D C -2.169 174.078 176.300 -0.088 0.000 1.364 65 D CA -1.902 51.965 54.000 -0.223 0.000 0.987 65 D CB 2.345 42.913 40.800 -0.388 0.000 1.328 65 D HN -0.143 nan 8.370 nan 0.000 0.584 66 P HA -0.165 nan 4.420 nan 0.000 0.216 66 P C 1.490 178.809 177.300 0.031 0.000 1.150 66 P CA 0.638 63.755 63.100 0.028 0.000 0.843 66 P CB 0.415 32.132 31.700 0.029 0.000 0.787 67 V N 0.216 120.161 119.914 0.051 0.000 2.261 67 V HA -0.264 3.856 4.120 0.000 0.000 0.246 67 V C 2.478 178.653 176.094 0.136 0.000 1.047 67 V CA 2.369 64.736 62.300 0.110 0.000 1.015 67 V CB -1.761 30.166 31.823 0.175 0.000 0.642 67 V HN 0.112 nan 8.190 nan 0.000 0.446 68 A N -0.133 122.716 122.820 0.047 0.000 1.933 68 A HA -0.078 4.243 4.320 0.000 0.000 0.218 68 A C 2.407 179.988 177.584 -0.005 0.000 1.175 68 A CA 1.998 53.951 52.037 -0.140 0.000 0.628 68 A CB -0.761 17.900 19.000 -0.566 0.000 0.814 68 A HN 0.580 nan 8.150 nan 0.000 0.444 69 A N -0.082 122.729 122.820 -0.016 0.000 1.902 69 A HA -0.176 4.144 4.320 0.000 0.000 0.217 69 A C 2.125 179.744 177.584 0.058 0.000 1.181 69 A CA 1.819 53.852 52.037 -0.006 0.000 0.623 69 A CB -0.398 18.589 19.000 -0.022 0.000 0.818 69 A HN 0.537 nan 8.150 nan 0.000 0.443 70 K N -0.759 119.672 120.400 0.050 0.000 2.155 70 K HA -0.125 4.195 4.320 0.000 0.000 0.203 70 K C 2.096 178.715 176.600 0.033 0.000 1.052 70 K CA 1.279 57.593 56.287 0.045 0.000 0.948 70 K CB -0.081 32.440 32.500 0.035 0.000 0.728 70 K HN 0.724 nan 8.250 nan 0.000 0.448 71 E N 0.428 120.658 120.200 0.050 0.000 2.077 71 E HA -0.236 4.114 4.350 0.000 0.000 0.193 71 E C 1.891 178.446 176.600 -0.075 0.000 0.989 71 E CA 1.044 57.448 56.400 0.008 0.000 0.800 71 E CB -0.156 29.597 29.700 0.088 0.000 0.746 71 E HN 0.317 nan 8.360 nan 0.000 0.452 72 Y N 0.628 120.849 120.300 -0.132 0.000 2.181 72 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 72 Y C 2.127 177.931 175.900 -0.159 0.000 1.146 72 Y CA 1.861 59.852 58.100 -0.183 0.000 1.164 72 Y CB -0.469 37.931 38.460 -0.099 0.000 0.982 72 Y HN 0.172 nan 8.280 nan 0.000 0.515 73 A N -0.639 122.234 122.820 0.087 0.000 1.908 73 A HA -0.222 4.098 4.320 0.000 0.000 0.218 73 A C 2.211 179.752 177.584 -0.072 0.000 1.181 73 A CA 2.392 54.455 52.037 0.044 0.000 0.627 73 A CB -1.372 17.667 19.000 0.065 0.000 0.818 73 A HN 0.519 nan 8.150 nan 0.000 0.445 74 T N -0.280 114.212 114.554 -0.104 0.000 2.746 74 T HA -0.146 4.204 4.350 0.000 0.000 0.267 74 T C 2.048 176.633 174.700 -0.191 0.000 1.039 74 T CA 1.554 63.583 62.100 -0.118 0.000 1.142 74 T CB -0.247 68.558 68.868 -0.106 0.000 0.866 74 T HN 0.533 nan 8.240 nan 0.000 0.444 75 R N 0.251 120.521 120.500 -0.383 0.000 2.081 75 R HA 0.022 4.362 4.340 0.000 0.000 0.235 75 R C 2.400 178.553 176.300 -0.244 0.000 1.131 75 R CA 0.953 56.724 56.100 -0.547 0.000 0.960 75 R CB -0.611 28.821 30.300 -1.446 0.000 0.856 75 R HN 0.227 nan 8.270 nan 0.000 0.436 76 L N 1.088 122.166 121.223 -0.241 0.000 2.093 76 L HA -0.110 4.230 4.340 0.000 0.000 0.208 76 L C 2.105 178.995 176.870 0.033 0.000 1.085 76 L CA 1.296 56.160 54.840 0.039 0.000 0.755 76 L CB -0.494 41.553 42.059 -0.020 0.000 0.904 76 L HN 0.104 nan 8.230 nan 0.000 0.435 77 L N -0.132 121.084 121.223 -0.011 0.000 2.079 77 L HA -0.142 4.198 4.340 0.000 0.000 0.210 77 L C 2.482 179.358 176.870 0.010 0.000 1.081 77 L CA 2.087 56.930 54.840 0.005 0.000 0.752 77 L CB -1.037 41.019 42.059 -0.005 0.000 0.896 77 L HN 0.274 nan 8.230 nan 0.000 0.433 78 A N -0.566 122.257 122.820 0.005 0.000 1.902 78 A HA -0.169 4.151 4.320 0.000 0.000 0.217 78 A C 2.258 179.864 177.584 0.038 0.000 1.181 78 A CA 2.040 54.088 52.037 0.017 0.000 0.623 78 A CB -0.859 18.149 19.000 0.013 0.000 0.818 78 A HN 0.513 nan 8.150 nan 0.000 0.443 79 L N -1.227 120.035 121.223 0.066 0.000 2.156 79 L HA -0.108 4.233 4.340 0.000 0.000 0.208 79 L C 2.749 179.634 176.870 0.026 0.000 1.095 79 L CA 1.364 56.237 54.840 0.055 0.000 0.770 79 L CB -0.478 41.625 42.059 0.074 0.000 0.914 79 L HN 0.509 nan 8.230 nan 0.000 0.439 80 R N 0.689 121.205 120.500 0.026 0.000 2.091 80 R HA -0.251 4.089 4.340 0.000 0.000 0.238 80 R C 2.171 178.476 176.300 0.009 0.000 1.136 80 R CA 1.997 58.105 56.100 0.014 0.000 0.959 80 R CB -0.022 30.290 30.300 0.020 0.000 0.856 80 R HN 0.219 nan 8.270 nan 0.000 0.437 81 E N 0.634 120.841 120.200 0.012 0.000 2.072 81 E HA -0.197 4.154 4.350 0.000 0.000 0.190 81 E C 1.789 178.392 176.600 0.005 0.000 0.982 81 E CA 1.684 58.089 56.400 0.008 0.000 0.803 81 E CB -0.084 29.620 29.700 0.008 0.000 0.755 81 E HN 0.472 nan 8.360 nan 0.000 0.453 82 E N -0.240 119.965 120.200 0.009 0.000 2.077 82 E HA -0.128 4.222 4.350 0.000 0.000 0.193 82 E C 1.288 177.889 176.600 0.001 0.000 0.989 82 E CA 1.093 57.497 56.400 0.007 0.000 0.800 82 E CB -0.006 29.701 29.700 0.012 0.000 0.746 82 E HN 0.344 nan 8.360 nan 0.000 0.452 83 L N 1.130 122.352 121.223 -0.002 0.000 2.700 83 L HA 0.147 4.487 4.340 0.000 0.000 0.234 83 L C 1.900 178.763 176.870 -0.010 0.000 1.156 83 L CA -0.132 54.703 54.840 -0.008 0.000 0.946 83 L CB 0.035 42.085 42.059 -0.014 0.000 1.216 83 L HN 0.071 nan 8.230 nan 0.000 0.493 84 K N -0.950 119.446 120.400 -0.007 0.000 2.281 84 K HA -0.192 4.128 4.320 0.000 0.000 0.203 84 K C 0.718 177.312 176.600 -0.011 0.000 1.046 84 K CA 1.524 57.806 56.287 -0.009 0.000 0.938 84 K CB -0.111 32.385 32.500 -0.006 0.000 0.737 84 K HN 0.148 nan 8.250 nan 0.000 0.458 85 D N 0.800 121.194 120.400 -0.010 0.000 2.312 85 D HA -0.065 4.576 4.640 0.000 0.000 0.211 85 D C 1.042 177.335 176.300 -0.011 0.000 0.964 85 D CA 0.956 54.950 54.000 -0.010 0.000 0.877 85 D CB 0.297 41.092 40.800 -0.008 0.000 0.924 85 D HN 0.410 nan 8.370 nan 0.000 0.515 86 E N -0.961 119.230 120.200 -0.014 0.000 2.391 86 E HA 0.277 4.627 4.350 0.000 0.000 0.206 86 E C 0.146 176.732 176.600 -0.023 0.000 0.851 86 E CA 0.184 56.575 56.400 -0.016 0.000 1.059 86 E CB 0.906 30.598 29.700 -0.015 0.000 1.065 86 E HN 0.093 nan 8.360 nan 0.000 0.512 87 L N 0.680 121.888 121.223 -0.026 0.000 2.354 87 L HA 0.557 4.897 4.340 0.000 0.000 0.269 87 L C -0.511 176.339 176.870 -0.034 0.000 1.005 87 L CA -1.072 53.746 54.840 -0.037 0.000 0.819 87 L CB 1.947 43.980 42.059 -0.043 0.000 1.311 87 L HN -0.164 nan 8.230 nan 0.000 0.423 88 E N 2.915 123.088 120.200 -0.045 0.000 2.103 88 E HA 0.398 4.749 4.350 0.000 0.000 0.254 88 E C -0.975 175.593 176.600 -0.054 0.000 0.940 88 E CA -0.168 56.210 56.400 -0.036 0.000 0.771 88 E CB 0.443 30.122 29.700 -0.035 0.000 1.153 88 E HN 0.396 nan 8.360 nan 0.000 0.428 89 I N 4.307 124.856 120.570 -0.036 0.000 2.416 89 I HA 0.230 4.400 4.170 0.000 0.000 0.288 89 I C -0.533 175.573 176.117 -0.018 0.000 1.051 89 I CA -0.714 60.563 61.300 -0.037 0.000 1.375 89 I CB 1.058 39.049 38.000 -0.016 0.000 1.407 89 I HN 0.230 nan 8.210 nan 0.000 0.516 90 V N 7.405 127.296 119.914 -0.039 0.000 2.588 90 V HA 0.334 4.454 4.120 0.000 0.000 0.304 90 V C -0.015 176.085 176.094 0.010 0.000 1.042 90 V CA -0.697 61.598 62.300 -0.008 0.000 0.877 90 V CB 1.899 33.698 31.823 -0.040 0.000 0.996 90 V HN 0.711 nan 8.190 nan 0.000 0.425 91 M N 4.444 124.078 119.600 0.058 0.000 2.211 91 M HA 0.440 4.920 4.480 0.000 0.000 0.356 91 M C 0.241 176.577 176.300 0.060 0.000 1.216 91 M CA -0.287 55.061 55.300 0.081 0.000 1.134 91 M CB 0.514 33.184 32.600 0.117 0.000 1.564 91 M HN 0.581 nan 8.290 nan 0.000 0.463 92 R N 3.486 123.998 120.500 0.019 0.000 2.343 92 R HA 0.260 4.600 4.340 0.000 0.000 0.326 92 R C -1.041 175.262 176.300 0.004 0.000 1.055 92 R CA -0.131 56.007 56.100 0.064 0.000 0.961 92 R CB 0.244 30.431 30.300 -0.187 0.000 0.978 92 R HN 0.542 nan 8.270 nan 0.000 0.443 93 V N 5.675 125.621 119.914 0.052 0.000 2.320 93 V HA 0.132 4.252 4.120 0.000 0.000 0.257 93 V C -1.012 174.796 176.094 -0.477 0.000 0.996 93 V CA -0.750 61.387 62.300 -0.273 0.000 0.928 93 V CB -0.107 31.542 31.823 -0.290 0.000 1.169 93 V HN 0.593 nan 8.190 nan 0.000 0.475 94 Y N 1.904 121.888 120.300 -0.526 0.000 2.452 94 Y HA 0.404 4.955 4.550 0.000 0.000 0.348 94 Y C 0.827 176.466 175.900 -0.436 0.000 0.985 94 Y CA -0.912 56.940 58.100 -0.414 0.000 1.214 94 Y CB 0.552 38.896 38.460 -0.192 0.000 1.136 94 Y HN 0.475 nan 8.280 nan 0.000 0.523 95 F N 0.176 120.084 119.950 -0.070 0.000 2.721 95 F HA 0.206 4.733 4.527 0.000 0.000 0.301 95 F C 0.390 176.072 175.800 -0.197 0.000 1.096 95 F CA -0.009 57.918 58.000 -0.122 0.000 1.308 95 F CB 0.623 39.533 39.000 -0.150 0.000 1.086 95 F HN 0.273 nan 8.300 nan 0.000 0.587 96 E N 1.407 121.582 120.200 -0.042 0.000 2.224 96 E HA 0.347 4.697 4.350 0.000 0.000 0.265 96 E C -0.792 175.765 176.600 -0.073 0.000 0.878 96 E CA -0.937 55.399 56.400 -0.106 0.000 0.759 96 E CB 2.028 31.659 29.700 -0.115 0.000 1.164 96 E HN -0.172 nan 8.360 nan 0.000 0.414 97 K N 3.069 123.404 120.400 -0.108 0.000 2.376 97 K HA 0.406 4.726 4.320 0.000 0.000 0.257 97 K C -2.595 173.983 176.600 -0.036 0.000 0.939 97 K CA -2.306 53.956 56.287 -0.041 0.000 0.809 97 K CB 2.037 34.512 32.500 -0.041 0.000 1.121 97 K HN 0.362 nan 8.250 nan 0.000 0.425 98 P HA 0.317 nan 4.420 nan 0.000 0.293 98 P C -0.572 176.731 177.300 0.005 0.000 1.300 98 P CA -0.652 62.438 63.100 -0.016 0.000 0.792 98 P CB 0.981 32.662 31.700 -0.033 0.000 0.925 99 R N 2.091 122.598 120.500 0.012 0.000 2.536 99 R HA 0.331 4.672 4.340 0.000 0.000 0.279 99 R C 1.469 177.783 176.300 0.025 0.000 1.001 99 R CA -0.603 55.516 56.100 0.031 0.000 1.027 99 R CB -0.377 29.951 30.300 0.046 0.000 1.096 99 R HN 0.389 nan 8.270 nan 0.000 0.502 100 T N 0.477 115.051 114.554 0.033 0.000 2.788 100 T HA -0.148 4.202 4.350 0.000 0.000 0.268 100 T C 1.262 175.977 174.700 0.024 0.000 1.044 100 T CA 2.359 64.475 62.100 0.027 0.000 1.139 100 T CB 0.143 69.031 68.868 0.034 0.000 0.867 100 T HN 0.817 nan 8.240 nan 0.000 0.454 101 T N -1.167 113.406 114.554 0.030 0.000 3.422 101 T HA 0.458 4.809 4.350 0.000 0.000 0.179 101 T C 0.319 175.039 174.700 0.034 0.000 0.946 101 T CA 0.170 62.287 62.100 0.028 0.000 1.025 101 T CB -0.040 68.846 68.868 0.030 0.000 1.298 101 T HN 0.234 nan 8.240 nan 0.000 0.312 102 V N -0.876 119.065 119.914 0.046 0.000 3.102 102 V HA 0.981 5.102 4.120 0.000 0.000 0.312 102 V C 0.020 176.162 176.094 0.080 0.000 1.135 102 V CA -0.152 62.184 62.300 0.059 0.000 1.022 102 V CB 0.954 32.814 31.823 0.061 0.000 1.056 102 V HN 1.588 nan 8.190 nan 0.000 0.436 103 G N -0.287 108.578 108.800 0.109 0.000 2.356 103 G HA2 0.263 4.224 3.960 0.000 0.000 0.300 103 G HA3 0.263 4.224 3.960 0.000 0.000 0.300 103 G C -1.887 173.141 174.900 0.214 0.000 1.331 103 G CA -0.393 44.798 45.100 0.151 0.000 0.905 103 G HN 1.755 nan 8.290 nan 0.000 0.587 104 W N 1.543 122.871 121.300 0.047 0.000 2.322 104 W HA 0.508 5.168 4.660 0.000 0.000 0.328 104 W C 1.129 177.687 176.519 0.064 0.000 1.395 104 W CA 0.166 57.542 57.345 0.052 0.000 1.267 104 W CB 0.671 30.140 29.460 0.015 0.000 1.259 104 W HN 0.469 nan 8.180 nan 0.000 0.560 105 K N 5.047 125.242 120.400 -0.342 0.000 2.417 105 K HA 0.362 4.682 4.320 0.000 0.000 0.196 105 K C 0.611 176.794 176.600 -0.695 0.000 1.023 105 K CA 0.552 56.616 56.287 -0.372 0.000 1.122 105 K CB -0.009 32.382 32.500 -0.182 0.000 0.850 105 K HN 0.728 nan 8.250 nan 0.000 0.521 106 G N 0.615 108.426 108.800 -1.648 0.000 2.423 106 G HA2 -0.201 3.760 3.960 0.000 0.000 0.684 106 G HA3 -0.201 3.760 3.960 0.000 0.000 0.684 106 G C 0.001 174.275 174.900 -1.043 0.000 1.309 106 G CA -0.640 43.527 45.100 -1.555 0.000 0.950 106 G HN 0.093 nan 8.290 nan 0.000 0.587 107 L N 0.186 121.236 121.223 -0.289 0.000 2.079 107 L HA 0.024 4.365 4.340 0.000 0.000 0.210 107 L C 2.771 179.602 176.870 -0.064 0.000 1.081 107 L CA 2.105 57.012 54.840 0.112 0.000 0.752 107 L CB -0.364 41.875 42.059 0.300 0.000 0.896 107 L HN 0.650 nan 8.230 nan 0.000 0.433 108 I N -0.380 120.103 120.570 -0.145 0.000 2.202 108 I HA -0.307 3.864 4.170 0.000 0.000 0.242 108 I C 2.376 178.408 176.117 -0.142 0.000 1.091 108 I CA 1.589 62.772 61.300 -0.195 0.000 1.368 108 I CB -0.566 37.304 38.000 -0.216 0.000 1.058 108 I HN 0.422 nan 8.210 nan 0.000 0.410 109 N N 0.233 118.850 118.700 -0.138 0.000 2.166 109 N HA -0.186 4.554 4.740 0.000 0.000 0.186 109 N C 0.165 175.738 175.510 0.105 0.000 1.019 109 N CA 1.401 54.431 53.050 -0.033 0.000 0.856 109 N CB 0.267 38.715 38.487 -0.066 0.000 0.993 109 N HN 0.211 nan 8.380 nan 0.000 0.426 110 D N -0.915 119.497 120.400 0.020 0.000 2.823 110 D HA 0.199 4.839 4.640 0.000 0.000 0.255 110 D C -1.941 174.466 176.300 0.178 0.000 1.257 110 D CA -1.363 52.684 54.000 0.079 0.000 0.803 110 D CB 1.059 41.912 40.800 0.089 0.000 1.384 110 D HN 0.063 nan 8.370 nan 0.000 0.541 111 P HA -0.184 nan 4.420 nan 0.000 0.217 111 P C 0.786 178.028 177.300 -0.097 0.000 1.148 111 P CA 1.149 64.194 63.100 -0.091 0.000 0.828 111 P CB 0.144 31.639 31.700 -0.342 0.000 0.783 112 H N -0.926 118.202 119.070 0.097 0.000 2.547 112 H HA 0.261 4.817 4.556 0.000 0.000 0.266 112 H C 1.143 176.469 175.328 -0.003 0.000 0.988 112 H CA 0.183 56.252 56.048 0.035 0.000 1.147 112 H CB -0.737 29.025 29.762 -0.000 0.000 1.365 112 H HN 0.156 nan 8.280 nan 0.000 0.589 113 M N 1.423 121.084 119.600 0.102 0.000 2.253 113 M HA -0.217 4.263 4.480 0.000 0.000 0.199 113 M C -0.651 175.600 176.300 -0.080 0.000 0.342 113 M CA 1.127 56.389 55.300 -0.062 0.000 0.417 113 M CB -1.092 31.311 32.600 -0.328 0.000 1.338 113 M HN 0.346 nan 8.290 nan 0.000 0.920 114 D N -2.146 118.219 120.400 -0.058 0.000 2.651 114 D HA 0.167 4.807 4.640 0.000 0.000 0.280 114 D C 0.066 176.265 176.300 -0.170 0.000 1.496 114 D CA -0.270 53.679 54.000 -0.084 0.000 0.792 114 D CB -0.026 40.750 40.800 -0.041 0.000 1.144 114 D HN 0.382 nan 8.370 nan 0.000 0.470 115 N N 0.408 118.895 118.700 -0.356 0.000 2.741 115 N HA -0.188 4.553 4.740 0.000 0.000 0.250 115 N C 0.842 175.904 175.510 -0.747 0.000 1.115 115 N CA 1.163 53.734 53.050 -0.799 0.000 0.724 115 N CB -1.779 36.533 38.487 -0.291 0.000 1.090 115 N HN 0.523 nan 8.380 nan 0.000 0.558 116 S N -1.102 114.329 115.700 -0.449 0.000 2.503 116 S HA 0.119 4.589 4.470 0.000 0.000 0.217 116 S C 0.702 175.300 174.600 -0.003 0.000 0.999 116 S CA -0.025 58.103 58.200 -0.121 0.000 0.914 116 S CB -0.417 62.801 63.200 0.029 0.000 0.782 116 S HN 0.331 nan 8.310 nan 0.000 0.520 117 F N 1.753 121.752 119.950 0.082 0.000 2.907 117 F HA -0.151 4.376 4.527 0.001 0.000 0.244 117 F C 0.272 176.085 175.800 0.022 0.000 1.007 117 F CA 0.113 58.135 58.000 0.036 0.000 0.872 117 F CB -1.919 37.094 39.000 0.021 0.000 0.767 117 F HN 0.263 nan 8.300 nan 0.000 0.837 118 Q N 1.177 121.052 119.800 0.125 0.000 3.027 118 Q HA 0.256 4.597 4.340 0.000 0.000 0.260 118 Q C 1.573 177.581 176.000 0.013 0.000 1.379 118 Q CA 0.081 55.941 55.803 0.095 0.000 1.038 118 Q CB -0.068 28.769 28.738 0.165 0.000 1.578 118 Q HN 0.700 nan 8.270 nan 0.000 0.571 119 I N -0.193 120.389 120.570 0.021 0.000 2.335 119 I HA -0.317 3.854 4.170 0.000 0.000 0.251 119 I C 1.671 177.729 176.117 -0.098 0.000 1.129 119 I CA 0.694 61.962 61.300 -0.054 0.000 1.402 119 I CB -0.089 37.877 38.000 -0.058 0.000 1.069 119 I HN 0.370 nan 8.210 nan 0.000 0.424 120 N N 0.938 119.608 118.700 -0.050 0.000 2.166 120 N HA -0.169 4.571 4.740 0.000 0.000 0.186 120 N C 1.384 176.872 175.510 -0.036 0.000 1.019 120 N CA 1.427 54.450 53.050 -0.046 0.000 0.856 120 N CB -0.278 38.209 38.487 0.002 0.000 0.993 120 N HN 0.363 nan 8.380 nan 0.000 0.426 121 D N 0.264 120.654 120.400 -0.016 0.000 2.117 121 D HA -0.048 4.592 4.640 0.000 0.000 0.198 121 D C 1.994 178.240 176.300 -0.090 0.000 0.982 121 D CA 1.003 54.998 54.000 -0.008 0.000 0.828 121 D CB -0.710 40.115 40.800 0.041 0.000 0.967 121 D HN 0.270 nan 8.370 nan 0.000 0.464 122 G N 0.810 109.523 108.800 -0.145 0.000 2.440 122 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 122 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 122 G C 1.737 176.479 174.900 -0.263 0.000 1.154 122 G CA 0.476 45.456 45.100 -0.200 0.000 0.767 122 G HN 0.260 nan 8.290 nan 0.000 0.552 123 L N -0.535 120.538 121.223 -0.250 0.000 2.093 123 L HA 0.008 4.348 4.340 0.000 0.000 0.208 123 L C 3.176 179.937 176.870 -0.181 0.000 1.085 123 L CA 0.857 55.523 54.840 -0.290 0.000 0.755 123 L CB -0.285 41.552 42.059 -0.370 0.000 0.904 123 L HN 0.143 nan 8.230 nan 0.000 0.435 124 R N -0.026 120.431 120.500 -0.071 0.000 2.075 124 R HA -0.082 4.258 4.340 0.000 0.000 0.232 124 R C 2.289 178.505 176.300 -0.139 0.000 1.126 124 R CA 1.233 57.372 56.100 0.065 0.000 0.963 124 R CB -0.271 30.143 30.300 0.190 0.000 0.858 124 R HN 0.302 nan 8.270 nan 0.000 0.435 125 I N 0.461 120.934 120.570 -0.162 0.000 2.252 125 I HA -0.248 3.922 4.170 0.000 0.000 0.245 125 I C 2.591 178.515 176.117 -0.323 0.000 1.102 125 I CA 1.184 62.365 61.300 -0.199 0.000 1.385 125 I CB -0.375 37.545 38.000 -0.133 0.000 1.064 125 I HN 0.189 nan 8.210 nan 0.000 0.414 126 A N 0.800 123.322 122.820 -0.497 0.000 1.858 126 A HA -0.258 4.062 4.320 0.000 0.000 0.216 126 A C 2.445 179.705 177.584 -0.541 0.000 1.190 126 A CA 1.924 53.397 52.037 -0.940 0.000 0.617 126 A CB -0.681 17.479 19.000 -1.400 0.000 0.827 126 A HN 0.339 nan 8.150 nan 0.000 0.443 127 R N -0.522 119.746 120.500 -0.387 0.000 2.081 127 R HA -0.178 4.162 4.340 0.000 0.000 0.235 127 R C 2.199 178.270 176.300 -0.382 0.000 1.131 127 R CA 1.896 57.844 56.100 -0.252 0.000 0.960 127 R CB -0.177 30.065 30.300 -0.097 0.000 0.856 127 R HN 0.359 nan 8.270 nan 0.000 0.436 128 K N 0.731 120.709 120.400 -0.703 0.000 2.057 128 K HA -0.156 4.164 4.320 0.000 0.000 0.207 128 K C 1.865 178.275 176.600 -0.317 0.000 1.049 128 K CA 1.342 57.150 56.287 -0.798 0.000 0.931 128 K CB -0.527 31.421 32.500 -0.920 0.000 0.714 128 K HN 0.216 nan 8.250 nan 0.000 0.440 129 L N 0.444 121.552 121.223 -0.192 0.000 2.056 129 L HA -0.009 4.331 4.340 0.000 0.000 0.207 129 L C 2.005 178.896 176.870 0.035 0.000 1.078 129 L CA 1.557 56.382 54.840 -0.025 0.000 0.749 129 L CB -0.464 41.651 42.059 0.094 0.000 0.901 129 L HN 0.272 nan 8.230 nan 0.000 0.433 130 L N -1.235 120.029 121.223 0.068 0.000 2.046 130 L HA -0.222 4.118 4.340 0.000 0.000 0.208 130 L C 2.490 179.381 176.870 0.034 0.000 1.077 130 L CA 1.121 56.018 54.840 0.096 0.000 0.747 130 L CB -0.572 41.563 42.059 0.128 0.000 0.896 130 L HN 0.382 nan 8.230 nan 0.000 0.432 131 L N -0.097 121.115 121.223 -0.017 0.000 2.017 131 L HA -0.240 4.100 4.340 0.000 0.000 0.208 131 L C 2.063 178.935 176.870 0.003 0.000 1.073 131 L CA 1.939 56.774 54.840 -0.007 0.000 0.745 131 L CB -0.743 41.297 42.059 -0.032 0.000 0.894 131 L HN 0.205 nan 8.230 nan 0.000 0.432 132 D N -0.303 120.088 120.400 -0.014 0.000 2.097 132 D HA -0.186 4.454 4.640 0.000 0.000 0.195 132 D C 2.352 178.664 176.300 0.019 0.000 0.989 132 D CA 1.906 55.908 54.000 0.003 0.000 0.827 132 D CB -0.138 40.659 40.800 -0.006 0.000 0.966 132 D HN 0.442 nan 8.370 nan 0.000 0.456 133 I N 1.023 121.610 120.570 0.028 0.000 2.179 133 I HA -0.229 3.941 4.170 0.000 0.000 0.242 133 I C 2.174 178.315 176.117 0.040 0.000 1.088 133 I CA 0.782 62.105 61.300 0.038 0.000 1.357 133 I CB -0.221 37.808 38.000 0.049 0.000 1.051 133 I HN -0.015 nan 8.210 nan 0.000 0.409 134 N N 0.649 119.375 118.700 0.043 0.000 2.166 134 N HA -0.226 4.514 4.740 0.000 0.000 0.186 134 N C 1.476 177.010 175.510 0.040 0.000 1.019 134 N CA 1.690 54.767 53.050 0.045 0.000 0.856 134 N CB -0.316 38.199 38.487 0.046 0.000 0.993 134 N HN 0.363 nan 8.380 nan 0.000 0.426 135 D N 0.195 120.616 120.400 0.034 0.000 2.218 135 D HA -0.004 4.637 4.640 0.000 0.000 0.204 135 D C 1.434 177.753 176.300 0.032 0.000 0.976 135 D CA 0.770 54.790 54.000 0.033 0.000 0.853 135 D CB 0.090 40.908 40.800 0.031 0.000 0.939 135 D HN -0.028 nan 8.370 nan 0.000 0.481 136 S N -1.501 114.217 115.700 0.030 0.000 2.522 136 S HA 0.215 4.685 4.470 0.000 0.000 0.227 136 S C 1.514 176.133 174.600 0.030 0.000 0.986 136 S CA 0.704 58.919 58.200 0.026 0.000 0.929 136 S CB 0.419 63.630 63.200 0.018 0.000 0.769 136 S HN 0.566 nan 8.310 nan 0.000 0.529 137 G N 0.594 109.418 108.800 0.040 0.000 2.163 137 G HA2 -0.184 3.776 3.960 0.000 0.000 0.213 137 G HA3 -0.184 3.776 3.960 0.000 0.000 0.213 137 G C -0.260 174.671 174.900 0.050 0.000 0.991 137 G CA -0.115 45.014 45.100 0.049 0.000 0.653 137 G HN 0.400 nan 8.290 nan 0.000 0.518 138 L N 2.226 123.477 121.223 0.047 0.000 2.265 138 L HA 0.733 5.073 4.340 0.000 0.000 0.289 138 L C -2.145 174.761 176.870 0.060 0.000 1.033 138 L CA -2.468 52.402 54.840 0.050 0.000 0.814 138 L CB 1.044 43.131 42.059 0.047 0.000 1.203 138 L HN -0.113 nan 8.230 nan 0.000 0.423 139 P HA 0.358 nan 4.420 nan 0.000 0.272 139 P C -1.410 175.939 177.300 0.081 0.000 1.230 139 P CA -0.314 62.832 63.100 0.077 0.000 0.788 139 P CB 0.925 32.675 31.700 0.083 0.000 0.949 140 A N 1.328 124.205 122.820 0.096 0.000 2.374 140 A HA 0.801 5.121 4.320 0.000 0.000 0.317 140 A C -0.921 176.752 177.584 0.149 0.000 1.094 140 A CA -0.614 51.480 52.037 0.094 0.000 0.765 140 A CB 1.304 20.342 19.000 0.062 0.000 1.268 140 A HN 0.509 nan 8.150 nan 0.000 0.438 141 A N 0.499 123.421 122.820 0.169 0.000 2.374 141 A HA 0.964 5.284 4.320 0.000 0.000 0.317 141 A C 0.033 177.671 177.584 0.091 0.000 1.094 141 A CA -0.093 52.130 52.037 0.310 0.000 0.765 141 A CB 1.674 20.950 19.000 0.461 0.000 1.268 141 A HN 2.246 nan 8.150 nan 0.000 0.438 142 G N -0.157 108.551 108.800 -0.153 0.000 2.698 142 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 142 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 142 G C -1.449 172.891 174.900 -0.933 0.000 1.437 142 G CA -0.510 44.071 45.100 -0.866 0.000 0.852 142 G HN 0.830 nan 8.290 nan 0.000 0.499 143 E N 0.169 119.633 120.200 -1.228 0.000 2.259 143 E HA 0.414 4.764 4.350 0.000 0.000 0.281 143 E C -0.986 175.354 176.600 -0.432 0.000 1.027 143 E CA -0.590 55.470 56.400 -0.566 0.000 0.838 143 E CB 0.614 30.131 29.700 -0.305 0.000 1.066 143 E HN 0.177 nan 8.360 nan 0.000 0.401 144 F N 5.718 125.512 119.950 -0.259 0.000 2.377 144 F HA 0.139 4.666 4.527 0.000 0.000 0.360 144 F C 0.683 176.453 175.800 -0.049 0.000 1.147 144 F CA -0.379 57.529 58.000 -0.154 0.000 1.170 144 F CB 0.755 39.652 39.000 -0.172 0.000 1.339 144 F HN 0.545 nan 8.300 nan 0.000 0.552 145 L N 1.256 122.515 121.223 0.060 0.000 2.349 145 L HA 0.286 4.627 4.340 0.000 0.000 0.200 145 L C 0.398 177.371 176.870 0.171 0.000 1.064 145 L CA 0.932 55.850 54.840 0.131 0.000 0.821 145 L CB -0.113 41.955 42.059 0.014 0.000 1.027 145 L HN 0.361 nan 8.230 nan 0.000 0.476 146 D N -1.119 119.313 120.400 0.054 0.000 2.304 146 D HA 0.117 4.758 4.640 0.000 0.000 0.247 146 D C 1.212 177.523 176.300 0.018 0.000 1.089 146 D CA -0.069 53.946 54.000 0.025 0.000 0.910 146 D CB 0.885 41.679 40.800 -0.010 0.000 1.199 146 D HN 0.040 nan 8.370 nan 0.000 0.426 147 M N 2.676 122.267 119.600 -0.014 0.000 2.506 147 M HA 0.092 4.572 4.480 0.000 0.000 0.260 147 M C 1.234 177.561 176.300 0.045 0.000 1.104 147 M CA 0.777 56.065 55.300 -0.019 0.000 1.112 147 M CB -0.258 32.309 32.600 -0.054 0.000 1.401 147 M HN 0.595 nan 8.290 nan 0.000 0.473 148 I N -0.512 120.095 120.570 0.063 0.000 3.339 148 I HA -0.098 4.073 4.170 0.000 0.000 0.285 148 I C 2.228 178.470 176.117 0.210 0.000 1.201 148 I CA 0.884 62.254 61.300 0.116 0.000 1.434 148 I CB -0.204 37.862 38.000 0.109 0.000 1.152 148 I HN 0.257 nan 8.210 nan 0.000 0.443 149 T N -0.905 113.740 114.554 0.151 0.000 2.915 149 T HA -0.014 4.336 4.350 0.000 0.000 0.269 149 T C -0.555 174.293 174.700 0.247 0.000 1.071 149 T CA 0.643 62.857 62.100 0.191 0.000 1.132 149 T CB -1.602 67.256 68.868 -0.017 0.000 0.878 149 T HN 0.115 nan 8.240 nan 0.000 0.479 150 P HA -0.132 nan 4.420 nan 0.000 0.216 150 P C 1.911 179.299 177.300 0.146 0.000 1.154 150 P CA 1.169 64.401 63.100 0.220 0.000 0.865 150 P CB -0.176 31.689 31.700 0.275 0.000 0.789 151 Q N -1.888 117.944 119.800 0.054 0.000 2.234 151 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 151 Q C 1.844 177.730 176.000 -0.189 0.000 0.980 151 Q CA 1.533 57.260 55.803 -0.126 0.000 0.869 151 Q CB -0.738 27.823 28.738 -0.293 0.000 0.912 151 Q HN 0.506 nan 8.270 nan 0.000 0.436 152 Y N -0.916 119.360 120.300 -0.040 0.000 2.519 152 Y HA 0.024 4.575 4.550 0.000 0.000 0.287 152 Y C 1.861 177.739 175.900 -0.036 0.000 1.128 152 Y CA 0.593 58.663 58.100 -0.050 0.000 1.282 152 Y CB 0.370 38.792 38.460 -0.064 0.000 1.027 152 Y HN -0.014 nan 8.280 nan 0.000 0.551 153 L N -2.627 118.674 121.223 0.130 0.000 3.227 153 L HA 0.348 4.689 4.340 0.000 0.000 0.287 153 L C 2.194 179.121 176.870 0.096 0.000 1.161 153 L CA 0.469 55.360 54.840 0.084 0.000 1.048 153 L CB -0.278 41.813 42.059 0.052 0.000 1.541 153 L HN -0.038 nan 8.230 nan 0.000 0.590 154 A N 1.544 124.446 122.820 0.137 0.000 1.948 154 A HA -0.277 4.044 4.320 0.000 0.000 0.220 154 A C 1.927 179.582 177.584 0.119 0.000 1.177 154 A CA 2.254 54.410 52.037 0.199 0.000 0.636 154 A CB -0.622 18.496 19.000 0.197 0.000 0.815 154 A HN 0.637 nan 8.150 nan 0.000 0.449 155 D N -0.105 120.334 120.400 0.064 0.000 2.309 155 D HA -0.120 4.520 4.640 0.000 0.000 0.212 155 D C 1.272 177.602 176.300 0.050 0.000 0.968 155 D CA 0.930 54.954 54.000 0.039 0.000 0.882 155 D CB -0.329 40.478 40.800 0.012 0.000 0.918 155 D HN 0.521 nan 8.370 nan 0.000 0.503 156 L N -0.635 120.630 121.223 0.069 0.000 2.857 156 L HA 0.212 4.552 4.340 0.000 0.000 0.249 156 L C 0.297 177.222 176.870 0.092 0.000 1.172 156 L CA -0.273 54.609 54.840 0.070 0.000 0.980 156 L CB 0.240 42.338 42.059 0.065 0.000 1.299 156 L HN -0.126 nan 8.230 nan 0.000 0.535 157 M N -0.748 118.924 119.600 0.120 0.000 2.268 157 M HA 0.276 4.757 4.480 0.000 0.000 0.344 157 M C 0.876 177.274 176.300 0.164 0.000 1.106 157 M CA 0.056 55.450 55.300 0.157 0.000 1.010 157 M CB 1.409 34.155 32.600 0.243 0.000 1.649 157 M HN -0.187 nan 8.290 nan 0.000 0.443 158 S N 1.639 117.451 115.700 0.186 0.000 2.503 158 S HA 0.135 4.605 4.470 0.000 0.000 0.215 158 S C -0.392 174.393 174.600 0.308 0.000 1.003 158 S CA -0.039 58.281 58.200 0.199 0.000 0.910 158 S CB 0.382 63.686 63.200 0.174 0.000 0.790 158 S HN 0.731 nan 8.310 nan 0.000 0.514 159 W N -0.319 121.040 121.300 0.099 0.000 3.419 159 W HA 0.549 5.210 4.660 0.001 0.000 0.298 159 W C -0.936 175.668 176.519 0.142 0.000 1.260 159 W CA -0.611 56.794 57.345 0.100 0.000 1.199 159 W CB 0.591 30.111 29.460 0.100 0.000 1.349 159 W HN -0.024 nan 8.180 nan 0.000 0.557 160 G N 1.664 110.096 108.800 -0.614 0.000 2.574 160 G HA2 0.834 4.795 3.960 0.000 0.000 0.299 160 G HA3 0.834 4.795 3.960 0.000 0.000 0.299 160 G C -1.858 172.325 174.900 -1.195 0.000 1.298 160 G CA -0.448 44.382 45.100 -0.449 0.000 0.952 160 G HN 0.990 nan 8.290 nan 0.000 0.477 161 A N 0.660 123.096 122.820 -0.640 0.000 2.374 161 A HA 0.769 5.089 4.320 0.000 0.000 0.317 161 A C -0.917 176.460 177.584 -0.345 0.000 1.094 161 A CA -0.597 51.099 52.037 -0.567 0.000 0.765 161 A CB 1.305 20.230 19.000 -0.124 0.000 1.268 161 A HN 0.520 nan 8.150 nan 0.000 0.438 162 I N 2.391 122.711 120.570 -0.417 0.000 2.362 162 I HA 0.340 4.510 4.170 0.000 0.000 0.289 162 I C 1.134 177.166 176.117 -0.140 0.000 0.994 162 I CA -0.204 60.927 61.300 -0.282 0.000 1.158 162 I CB 0.620 38.373 38.000 -0.412 0.000 1.315 162 I HN 0.812 nan 8.210 nan 0.000 0.451 163 G N 4.026 112.762 108.800 -0.107 0.000 2.664 163 G HA2 0.270 4.231 3.960 0.000 0.000 0.242 163 G HA3 0.270 4.231 3.960 0.000 0.000 0.242 163 G C 1.025 175.891 174.900 -0.056 0.000 1.225 163 G CA 0.239 45.295 45.100 -0.074 0.000 0.849 163 G HN 0.786 nan 8.290 nan 0.000 0.581 164 A N 0.934 123.728 122.820 -0.043 0.000 1.940 164 A HA -0.122 4.199 4.320 0.000 0.000 0.219 164 A C 2.370 179.934 177.584 -0.034 0.000 1.176 164 A CA 1.566 53.591 52.037 -0.020 0.000 0.631 164 A CB -0.247 18.742 19.000 -0.019 0.000 0.814 164 A HN 0.678 nan 8.150 nan 0.000 0.446 165 R N -0.755 119.709 120.500 -0.061 0.000 2.307 165 R HA 0.003 4.343 4.340 0.000 0.000 0.199 165 R C 1.065 177.294 176.300 -0.119 0.000 1.000 165 R CA 1.308 57.366 56.100 -0.070 0.000 1.023 165 R CB -0.102 30.160 30.300 -0.064 0.000 0.908 165 R HN 0.702 nan 8.270 nan 0.000 0.473 166 T N -5.593 108.857 114.554 -0.173 0.000 3.058 166 T HA 0.111 4.461 4.350 0.000 0.000 0.278 166 T C 1.419 176.033 174.700 -0.142 0.000 0.974 166 T CA -0.253 61.661 62.100 -0.311 0.000 0.893 166 T CB 0.617 68.980 68.868 -0.842 0.000 1.138 166 T HN -0.176 nan 8.240 nan 0.000 0.529 167 T N 2.382 116.929 114.554 -0.012 0.000 2.833 167 T HA -0.057 4.293 4.350 0.000 0.000 0.269 167 T C 1.552 176.271 174.700 0.032 0.000 1.054 167 T CA 1.587 63.766 62.100 0.131 0.000 1.135 167 T CB -0.186 68.771 68.868 0.150 0.000 0.869 167 T HN 0.601 nan 8.240 nan 0.000 0.466 168 E N 0.839 121.033 120.200 -0.010 0.000 2.478 168 E HA 0.068 4.418 4.350 0.000 0.000 0.194 168 E C 0.615 177.208 176.600 -0.012 0.000 1.045 168 E CA -0.202 56.182 56.400 -0.027 0.000 0.868 168 E CB 0.181 29.866 29.700 -0.024 0.000 0.885 168 E HN 0.236 nan 8.360 nan 0.000 0.505 169 S N 0.646 116.355 115.700 0.016 0.000 2.488 169 S HA -0.036 4.434 4.470 0.000 0.000 0.278 169 S C 0.886 175.514 174.600 0.047 0.000 1.259 169 S CA -0.268 57.969 58.200 0.063 0.000 1.061 169 S CB 1.352 64.659 63.200 0.179 0.000 0.910 169 S HN 0.386 nan 8.310 nan 0.000 0.491 170 Q N 4.127 123.922 119.800 -0.007 0.000 2.124 170 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 170 Q C 1.814 177.715 176.000 -0.165 0.000 0.977 170 Q CA 2.130 57.889 55.803 -0.073 0.000 0.850 170 Q CB -0.268 28.439 28.738 -0.051 0.000 0.901 170 Q HN 0.903 nan 8.270 nan 0.000 0.429 171 V N -2.063 117.766 119.914 -0.142 0.000 2.515 171 V HA -0.213 3.907 4.120 0.000 0.000 0.250 171 V C 1.439 177.288 176.094 -0.408 0.000 1.058 171 V CA 2.097 64.217 62.300 -0.300 0.000 1.064 171 V CB -0.832 30.842 31.823 -0.248 0.000 0.675 171 V HN 0.370 nan 8.190 nan 0.000 0.461 172 H N 0.486 119.462 119.070 -0.157 0.000 2.436 172 H HA 0.192 4.748 4.556 0.000 0.000 0.294 172 H C 2.499 177.764 175.328 -0.106 0.000 1.048 172 H CA 1.607 57.588 56.048 -0.113 0.000 1.353 172 H CB -0.113 29.630 29.762 -0.031 0.000 1.414 172 H HN 0.349 nan 8.280 nan 0.000 0.536 173 R N 0.619 121.108 120.500 -0.018 0.000 2.092 173 R HA -0.103 4.237 4.340 0.000 0.000 0.231 173 R C 1.968 178.072 176.300 -0.328 0.000 1.119 173 R CA 1.436 57.496 56.100 -0.066 0.000 0.970 173 R CB -0.019 30.195 30.300 -0.143 0.000 0.864 173 R HN 0.501 nan 8.270 nan 0.000 0.440 174 E N 0.630 120.468 120.200 -0.603 0.000 2.031 174 E HA -0.231 4.119 4.350 0.000 0.000 0.193 174 E C 1.961 178.177 176.600 -0.639 0.000 0.994 174 E CA 1.195 57.022 56.400 -0.955 0.000 0.800 174 E CB -0.210 28.592 29.700 -1.497 0.000 0.752 174 E HN 0.104 nan 8.360 nan 0.000 0.447 175 L N 1.301 122.201 121.223 -0.538 0.000 1.990 175 L HA -0.220 4.120 4.340 0.000 0.000 0.213 175 L C 2.277 179.034 176.870 -0.189 0.000 1.072 175 L CA 2.289 56.972 54.840 -0.261 0.000 0.755 175 L CB -0.724 41.189 42.059 -0.244 0.000 0.889 175 L HN 0.078 nan 8.230 nan 0.000 0.432 176 A N -0.867 121.835 122.820 -0.196 0.000 1.940 176 A HA -0.245 4.075 4.320 0.000 0.000 0.219 176 A C 2.465 179.993 177.584 -0.093 0.000 1.176 176 A CA 2.137 54.060 52.037 -0.190 0.000 0.631 176 A CB -1.251 17.706 19.000 -0.071 0.000 0.814 176 A HN 0.719 nan 8.150 nan 0.000 0.446 177 S N -0.995 114.686 115.700 -0.031 0.000 2.469 177 S HA 0.078 4.548 4.470 0.000 0.000 0.238 177 S C 1.519 176.164 174.600 0.074 0.000 0.998 177 S CA 1.344 59.583 58.200 0.065 0.000 0.957 177 S CB -0.493 62.807 63.200 0.166 0.000 0.764 177 S HN 0.771 nan 8.310 nan 0.000 0.514 178 G N 0.193 109.024 108.800 0.052 0.000 3.192 178 G HA2 0.437 4.397 3.960 0.000 0.000 0.239 178 G HA3 0.437 4.397 3.960 0.000 0.000 0.239 178 G C 0.123 174.999 174.900 -0.040 0.000 1.084 178 G CA -0.526 44.602 45.100 0.047 0.000 0.784 178 G HN 0.428 nan 8.290 nan 0.000 0.540 179 L N 1.249 122.396 121.223 -0.127 0.000 2.380 179 L HA 0.186 4.526 4.340 0.000 0.000 0.273 179 L C 1.346 178.131 176.870 -0.143 0.000 1.138 179 L CA -0.424 54.287 54.840 -0.215 0.000 0.832 179 L CB 1.638 43.423 42.059 -0.457 0.000 1.124 179 L HN 0.001 nan 8.230 nan 0.000 0.454 180 S N 0.507 116.143 115.700 -0.108 0.000 2.607 180 S HA -0.013 4.458 4.470 0.000 0.000 0.224 180 S C 0.358 174.928 174.600 -0.051 0.000 0.969 180 S CA -0.180 57.984 58.200 -0.061 0.000 0.927 180 S CB -0.357 62.822 63.200 -0.035 0.000 0.772 180 S HN 0.792 nan 8.310 nan 0.000 0.533 181 C N 0.058 119.306 119.300 -0.086 0.000 2.505 181 C HA 0.779 5.239 4.460 0.000 0.000 0.358 181 C C -3.066 171.875 174.990 -0.081 0.000 1.226 181 C CA -3.093 55.900 59.018 -0.041 0.000 1.900 181 C CB 0.699 28.436 27.740 -0.005 0.000 2.306 181 C HN 0.033 nan 8.230 nan 0.000 0.512 182 P HA 0.401 nan 4.420 nan 0.000 0.272 182 P C -0.920 176.205 177.300 -0.292 0.000 1.223 182 P CA 0.008 63.120 63.100 0.020 0.000 0.784 182 P CB 0.569 32.433 31.700 0.274 0.000 0.923 183 V N 1.892 121.596 119.914 -0.350 0.000 2.638 183 V HA 0.657 4.777 4.120 0.000 0.000 0.306 183 V C 0.409 176.058 176.094 -0.742 0.000 1.052 183 V CA -0.560 61.310 62.300 -0.717 0.000 0.885 183 V CB 2.093 33.511 31.823 -0.674 0.000 0.999 183 V HN 0.694 nan 8.190 nan 0.000 0.424 184 G N 2.670 110.870 108.800 -0.999 0.000 2.379 184 G HA2 0.679 4.639 3.960 0.000 0.000 0.327 184 G HA3 0.679 4.639 3.960 0.000 0.000 0.327 184 G C -1.299 173.249 174.900 -0.586 0.000 1.145 184 G CA -0.327 44.287 45.100 -0.810 0.000 0.905 184 G HN 0.411 nan 8.290 nan 0.000 0.466 185 F N 1.598 121.405 119.950 -0.239 0.000 2.388 185 F HA 0.376 4.903 4.527 0.001 0.000 0.358 185 F C 0.952 176.731 175.800 -0.036 0.000 1.122 185 F CA -0.656 57.272 58.000 -0.120 0.000 1.056 185 F CB 1.981 40.923 39.000 -0.096 0.000 1.155 185 F HN 0.136 nan 8.300 nan 0.000 0.461 186 K N 3.851 124.330 120.400 0.132 0.000 2.237 186 K HA 0.129 4.449 4.320 0.000 0.000 0.270 186 K C 0.322 176.986 176.600 0.108 0.000 1.015 186 K CA -0.575 55.780 56.287 0.114 0.000 0.949 186 K CB 0.589 33.127 32.500 0.064 0.000 0.976 186 K HN 0.713 nan 8.250 nan 0.000 0.472 187 N N 0.395 119.152 118.700 0.096 0.000 2.326 187 N HA -0.005 4.735 4.740 0.000 0.000 0.239 187 N C 0.297 175.836 175.510 0.049 0.000 1.301 187 N CA -0.490 52.603 53.050 0.072 0.000 0.909 187 N CB 0.319 38.850 38.487 0.073 0.000 1.156 187 N HN 0.513 nan 8.380 nan 0.000 0.462 188 G N -1.047 107.774 108.800 0.035 0.000 2.594 188 G HA2 0.077 4.038 3.960 0.000 0.000 0.243 188 G HA3 0.077 4.038 3.960 0.000 0.000 0.243 188 G C 1.334 176.248 174.900 0.023 0.000 1.229 188 G CA 0.081 45.193 45.100 0.021 0.000 0.843 188 G HN 0.741 nan 8.290 nan 0.000 0.578 189 T N -1.704 112.859 114.554 0.015 0.000 2.897 189 T HA -0.186 4.164 4.350 0.000 0.000 0.271 189 T C 1.418 176.133 174.700 0.025 0.000 1.084 189 T CA 1.742 63.854 62.100 0.020 0.000 1.123 189 T CB -0.178 68.698 68.868 0.014 0.000 0.865 189 T HN 0.580 nan 8.240 nan 0.000 0.496 190 D N 0.365 120.778 120.400 0.021 0.000 2.328 190 D HA 0.326 4.966 4.640 0.000 0.000 0.221 190 D C 1.567 177.883 176.300 0.026 0.000 1.072 190 D CA 0.365 54.379 54.000 0.022 0.000 0.850 190 D CB -0.576 40.235 40.800 0.018 0.000 0.922 190 D HN 0.550 nan 8.370 nan 0.000 0.516 191 G N -0.513 108.305 108.800 0.029 0.000 2.175 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 191 G C 0.409 175.333 174.900 0.039 0.000 0.982 191 G CA 0.115 45.236 45.100 0.034 0.000 0.641 191 G HN 0.404 nan 8.290 nan 0.000 0.527 192 T N 2.117 116.689 114.554 0.031 0.000 2.831 192 T HA 0.298 4.648 4.350 0.000 0.000 0.291 192 T C 1.842 176.561 174.700 0.032 0.000 0.981 192 T CA 0.214 62.330 62.100 0.028 0.000 1.174 192 T CB 0.811 69.689 68.868 0.016 0.000 0.929 192 T HN 0.167 nan 8.240 nan 0.000 0.532 193 I N 3.114 123.705 120.570 0.035 0.000 2.585 193 I HA 0.010 4.181 4.170 0.000 0.000 0.254 193 I C 2.350 178.479 176.117 0.020 0.000 1.129 193 I CA 1.014 62.338 61.300 0.039 0.000 1.455 193 I CB -0.778 37.251 38.000 0.049 0.000 1.111 193 I HN 0.666 nan 8.210 nan 0.000 0.433 194 K N 1.560 121.966 120.400 0.010 0.000 2.074 194 K HA -0.192 4.129 4.320 0.000 0.000 0.209 194 K C 2.105 178.689 176.600 -0.027 0.000 1.048 194 K CA 2.172 58.455 56.287 -0.007 0.000 0.926 194 K CB -0.013 32.484 32.500 -0.006 0.000 0.713 194 K HN 0.294 nan 8.250 nan 0.000 0.444 195 V N -1.741 118.158 119.914 -0.025 0.000 2.490 195 V HA -0.142 3.979 4.120 0.000 0.000 0.250 195 V C 2.170 178.211 176.094 -0.089 0.000 1.061 195 V CA 1.791 64.062 62.300 -0.048 0.000 1.064 195 V CB -0.995 30.811 31.823 -0.028 0.000 0.670 195 V HN 0.338 nan 8.190 nan 0.000 0.461 196 A N 0.514 123.301 122.820 -0.054 0.000 1.930 196 A HA 0.115 4.435 4.320 0.000 0.000 0.215 196 A C 2.191 179.697 177.584 -0.131 0.000 1.176 196 A CA 1.620 53.613 52.037 -0.073 0.000 0.632 196 A CB -0.539 18.488 19.000 0.045 0.000 0.819 196 A HN 0.543 nan 8.150 nan 0.000 0.445 197 I N 0.036 120.565 120.570 -0.068 0.000 2.179 197 I HA -0.232 3.938 4.170 0.000 0.000 0.242 197 I C 1.766 177.815 176.117 -0.112 0.000 1.088 197 I CA 1.461 62.725 61.300 -0.060 0.000 1.357 197 I CB -0.442 37.545 38.000 -0.020 0.000 1.051 197 I HN 0.233 nan 8.210 nan 0.000 0.409 198 D N 1.092 121.422 120.400 -0.117 0.000 2.144 198 D HA -0.151 4.489 4.640 0.000 0.000 0.199 198 D C 2.222 178.390 176.300 -0.220 0.000 0.984 198 D CA 1.513 55.437 54.000 -0.126 0.000 0.834 198 D CB -0.134 40.608 40.800 -0.096 0.000 0.955 198 D HN 0.356 nan 8.370 nan 0.000 0.465 199 A N 0.633 123.226 122.820 -0.378 0.000 1.898 199 A HA -0.120 4.200 4.320 0.000 0.000 0.216 199 A C 2.373 179.474 177.584 -0.806 0.000 1.181 199 A CA 0.782 52.379 52.037 -0.734 0.000 0.620 199 A CB -0.646 17.596 19.000 -1.263 0.000 0.819 199 A HN 0.186 nan 8.150 nan 0.000 0.442 200 I N 0.112 120.335 120.570 -0.579 0.000 2.179 200 I HA -0.279 3.891 4.170 0.000 0.000 0.242 200 I C 2.180 178.229 176.117 -0.114 0.000 1.088 200 I CA 1.275 62.429 61.300 -0.244 0.000 1.357 200 I CB -0.458 37.505 38.000 -0.061 0.000 1.051 200 I HN 0.322 nan 8.210 nan 0.000 0.409 201 N N 1.026 119.663 118.700 -0.105 0.000 2.142 201 N HA -0.114 4.626 4.740 0.000 0.000 0.186 201 N C 1.911 177.407 175.510 -0.024 0.000 1.023 201 N CA 1.589 54.613 53.050 -0.044 0.000 0.852 201 N CB -0.310 38.154 38.487 -0.039 0.000 0.998 201 N HN 0.354 nan 8.380 nan 0.000 0.424 202 A N 1.046 123.833 122.820 -0.054 0.000 1.902 202 A HA 0.025 4.345 4.320 0.000 0.000 0.217 202 A C 2.308 179.985 177.584 0.155 0.000 1.181 202 A CA 1.886 53.949 52.037 0.043 0.000 0.623 202 A CB -0.743 18.248 19.000 -0.015 0.000 0.818 202 A HN 0.312 nan 8.150 nan 0.000 0.443 203 A N -0.725 122.115 122.820 0.034 0.000 2.067 203 A HA 0.219 4.539 4.320 0.000 0.000 0.219 203 A C 2.192 179.855 177.584 0.131 0.000 1.158 203 A CA 1.526 53.626 52.037 0.105 0.000 0.661 203 A CB -0.990 18.127 19.000 0.194 0.000 0.801 203 A HN 0.718 nan 8.150 nan 0.000 0.452 204 G N -0.872 107.983 108.800 0.093 0.000 2.650 204 G HA2 0.352 4.312 3.960 0.000 0.000 0.214 204 G HA3 0.352 4.312 3.960 0.000 0.000 0.214 204 G C 0.650 175.594 174.900 0.072 0.000 1.136 204 G CA 0.744 45.892 45.100 0.079 0.000 0.789 204 G HN 0.782 nan 8.290 nan 0.000 0.536 205 A N 0.581 123.449 122.820 0.080 0.000 2.282 205 A HA 0.746 5.066 4.320 0.000 0.000 0.319 205 A C -2.339 175.262 177.584 0.028 0.000 1.121 205 A CA -1.601 50.443 52.037 0.012 0.000 0.836 205 A CB 1.219 20.174 19.000 -0.074 0.000 1.146 205 A HN 0.098 nan 8.150 nan 0.000 0.494 206 P HA 0.240 nan 4.420 nan 0.000 0.275 206 P C -0.952 176.289 177.300 -0.098 0.000 1.228 206 P CA 0.416 63.523 63.100 0.011 0.000 0.786 206 P CB 0.642 32.337 31.700 -0.008 0.000 0.927 207 H N -0.131 119.010 119.070 0.119 0.000 2.865 207 H HA 0.363 4.919 4.556 0.000 0.000 0.372 207 H C -0.696 174.743 175.328 0.186 0.000 1.173 207 H CA -0.476 55.687 56.048 0.193 0.000 1.147 207 H CB 2.326 32.270 29.762 0.303 0.000 1.805 207 H HN 0.457 nan 8.280 nan 0.000 0.553 208 C N 4.633 124.125 119.300 0.321 0.000 2.397 208 C HA 0.701 5.161 4.460 0.000 0.000 0.325 208 C C -1.230 173.900 174.990 0.233 0.000 1.201 208 C CA -0.456 58.629 59.018 0.112 0.000 1.377 208 C CB -1.595 26.172 27.740 0.045 0.000 2.038 208 C HN 0.690 nan 8.230 nan 0.000 0.457 209 F N 3.564 123.538 119.950 0.040 0.000 2.817 209 F HA 0.707 5.235 4.527 0.001 0.000 0.317 209 F C -1.782 174.025 175.800 0.011 0.000 1.168 209 F CA -1.476 56.538 58.000 0.023 0.000 0.911 209 F CB 0.582 39.590 39.000 0.013 0.000 1.337 209 F HN 0.345 nan 8.300 nan 0.000 0.464 210 L N 2.000 123.352 121.223 0.216 0.000 2.350 210 L HA 0.697 5.037 4.340 0.000 0.000 0.275 210 L C 0.100 177.079 176.870 0.181 0.000 1.099 210 L CA -0.480 54.421 54.840 0.103 0.000 0.808 210 L CB 1.286 43.403 42.059 0.095 0.000 1.149 210 L HN 0.827 nan 8.230 nan 0.000 0.442 211 S N 1.484 117.223 115.700 0.065 0.000 2.596 211 S HA 0.595 5.065 4.470 0.000 0.000 0.270 211 S C -1.181 173.450 174.600 0.052 0.000 1.155 211 S CA -0.549 57.708 58.200 0.095 0.000 0.827 211 S CB 1.988 65.245 63.200 0.095 0.000 1.130 211 S HN 0.204 nan 8.310 nan 0.000 0.467 212 V N 3.483 123.430 119.914 0.055 0.000 2.407 212 V HA 0.468 4.588 4.120 0.000 0.000 0.278 212 V C 1.053 177.148 176.094 0.001 0.000 1.037 212 V CA -0.240 62.086 62.300 0.043 0.000 0.900 212 V CB 0.953 32.806 31.823 0.050 0.000 0.983 212 V HN 1.040 nan 8.190 nan 0.000 0.459 213 T N 1.841 116.400 114.554 0.009 0.000 2.732 213 T HA 0.204 4.554 4.350 0.000 0.000 0.287 213 T C 1.133 175.730 174.700 -0.172 0.000 0.993 213 T CA -0.205 61.881 62.100 -0.024 0.000 0.966 213 T CB 0.516 69.456 68.868 0.120 0.000 1.047 213 T HN 0.778 nan 8.240 nan 0.000 0.527 214 K N -0.852 119.356 120.400 -0.320 0.000 2.442 214 K HA -0.058 4.262 4.320 0.000 0.000 0.198 214 K C 1.008 177.165 176.600 -0.739 0.000 1.042 214 K CA 0.865 56.800 56.287 -0.586 0.000 0.958 214 K CB -0.337 31.744 32.500 -0.698 0.000 0.766 214 K HN 0.753 nan 8.250 nan 0.000 0.474 215 W N 0.939 122.072 121.300 -0.280 0.000 3.290 215 W HA 0.286 4.946 4.660 0.000 0.000 0.287 215 W C 0.904 177.057 176.519 -0.611 0.000 1.288 215 W CA 0.226 57.316 57.345 -0.425 0.000 1.725 215 W CB 0.407 29.583 29.460 -0.473 0.000 1.103 215 W HN 0.340 nan 8.180 nan 0.000 0.670 216 G N 0.501 109.146 108.800 -0.257 0.000 2.137 216 G HA2 -0.285 3.676 3.960 0.000 0.000 0.237 216 G HA3 -0.285 3.676 3.960 0.000 0.000 0.237 216 G C -0.254 174.651 174.900 0.008 0.000 1.002 216 G CA -0.066 44.961 45.100 -0.123 0.000 0.702 216 G HN 0.519 nan 8.290 nan 0.000 0.515 217 H N 0.125 119.259 119.070 0.107 0.000 2.524 217 H HA 0.613 5.169 4.556 0.000 0.000 0.353 217 H C 0.597 175.961 175.328 0.061 0.000 1.136 217 H CA -0.435 55.662 56.048 0.082 0.000 1.193 217 H CB 1.581 31.395 29.762 0.085 0.000 1.558 217 H HN 0.347 nan 8.280 nan 0.000 0.515 218 S N 1.718 117.521 115.700 0.171 0.000 2.576 218 S HA 0.677 5.147 4.470 0.000 0.000 0.276 218 S C 0.094 174.743 174.600 0.081 0.000 1.339 218 S CA -0.437 57.822 58.200 0.099 0.000 1.039 218 S CB 1.329 64.572 63.200 0.071 0.000 0.902 218 S HN 0.809 nan 8.310 nan 0.000 0.516 219 A N 1.815 124.662 122.820 0.046 0.000 2.581 219 A HA 0.693 5.014 4.320 0.000 0.000 0.290 219 A C -1.049 176.520 177.584 -0.026 0.000 1.119 219 A CA -1.032 51.016 52.037 0.019 0.000 0.670 219 A CB 0.718 19.737 19.000 0.031 0.000 1.280 219 A HN 0.821 nan 8.150 nan 0.000 0.425 220 I N 1.092 121.634 120.570 -0.045 0.000 2.342 220 I HA 0.458 4.628 4.170 0.000 0.000 0.291 220 I C -0.708 175.320 176.117 -0.149 0.000 1.010 220 I CA -0.561 60.687 61.300 -0.088 0.000 1.308 220 I CB 1.406 39.372 38.000 -0.056 0.000 1.400 220 I HN 0.301 nan 8.210 nan 0.000 0.488 221 V N 5.766 125.505 119.914 -0.292 0.000 2.680 221 V HA 0.410 4.530 4.120 0.000 0.000 0.309 221 V C -0.557 175.299 176.094 -0.397 0.000 1.052 221 V CA -0.811 61.271 62.300 -0.363 0.000 0.908 221 V CB 2.141 33.660 31.823 -0.507 0.000 1.001 221 V HN 0.675 nan 8.190 nan 0.000 0.431 222 N N 1.360 119.922 118.700 -0.230 0.000 2.354 222 N HA 0.665 5.405 4.740 0.000 0.000 0.287 222 N C -0.387 175.077 175.510 -0.077 0.000 1.016 222 N CA -0.513 52.459 53.050 -0.130 0.000 0.871 222 N CB 2.026 40.472 38.487 -0.068 0.000 1.299 222 N HN 0.884 nan 8.380 nan 0.000 0.482 223 T N -2.303 112.257 114.554 0.010 0.000 2.952 223 T HA 0.425 4.776 4.350 0.000 0.000 0.286 223 T C 1.021 175.762 174.700 0.067 0.000 1.024 223 T CA -0.651 61.489 62.100 0.067 0.000 1.029 223 T CB 1.413 70.393 68.868 0.188 0.000 1.094 223 T HN 0.368 nan 8.240 nan 0.000 0.515 224 S N -0.138 115.594 115.700 0.053 0.000 2.486 224 S HA 0.523 4.994 4.470 0.000 0.000 0.220 224 S C 1.244 175.878 174.600 0.055 0.000 1.011 224 S CA 0.109 58.333 58.200 0.040 0.000 0.921 224 S CB -0.836 62.377 63.200 0.022 0.000 0.785 224 S HN 2.096 nan 8.310 nan 0.000 0.517 225 G N 1.053 109.904 108.800 0.085 0.000 2.674 225 G HA2 0.022 3.983 3.960 0.000 0.000 0.686 225 G HA3 0.022 3.983 3.960 0.000 0.000 0.686 225 G C -1.378 173.563 174.900 0.069 0.000 1.195 225 G CA -0.641 44.517 45.100 0.097 0.000 0.776 225 G HN 0.398 nan 8.290 nan 0.000 0.654 226 N N 0.508 119.252 118.700 0.074 0.000 2.518 226 N HA 0.531 5.272 4.740 0.000 0.000 0.254 226 N C 1.195 176.752 175.510 0.078 0.000 0.979 226 N CA 0.339 53.422 53.050 0.055 0.000 0.930 226 N CB 1.309 39.813 38.487 0.028 0.000 1.152 226 N HN 1.086 nan 8.380 nan 0.000 0.505 227 G N 1.329 110.178 108.800 0.082 0.000 2.985 227 G HA2 -0.053 3.907 3.960 0.000 0.000 0.209 227 G HA3 -0.053 3.907 3.960 0.000 0.000 0.209 227 G C 0.118 175.101 174.900 0.138 0.000 1.165 227 G CA 0.017 45.179 45.100 0.104 0.000 0.776 227 G HN 0.510 nan 8.290 nan 0.000 0.541 228 D N 0.629 121.113 120.400 0.141 0.000 3.179 228 D HA 0.266 4.906 4.640 0.000 0.000 0.267 228 D C -0.134 176.269 176.300 0.173 0.000 1.348 228 D CA -0.127 53.983 54.000 0.184 0.000 0.897 228 D CB 0.200 41.121 40.800 0.202 0.000 1.062 228 D HN 0.024 nan 8.370 nan 0.000 0.494 229 C N 0.417 119.821 119.300 0.173 0.000 2.435 229 C HA 0.731 5.191 4.460 0.000 0.000 0.333 229 C C 0.150 175.290 174.990 0.251 0.000 1.202 229 C CA -0.685 58.435 59.018 0.170 0.000 1.830 229 C CB 0.783 28.667 27.740 0.240 0.000 2.326 229 C HN 0.613 nan 8.230 nan 0.000 0.507 230 H N -0.598 118.603 119.070 0.218 0.000 2.990 230 H HA 0.723 5.279 4.556 0.001 0.000 0.343 230 H C -1.171 174.304 175.328 0.244 0.000 1.270 230 H CA -0.918 55.253 56.048 0.206 0.000 1.118 230 H CB 0.667 30.545 29.762 0.193 0.000 1.861 230 H HN 0.655 nan 8.280 nan 0.000 0.544 231 I N 1.140 121.899 120.570 0.315 0.000 2.577 231 I HA 0.425 4.595 4.170 0.000 0.000 0.300 231 I C -0.840 175.478 176.117 0.335 0.000 0.990 231 I CA -1.040 60.409 61.300 0.249 0.000 1.283 231 I CB 0.584 38.699 38.000 0.192 0.000 1.411 231 I HN 0.563 nan 8.210 nan 0.000 0.515 232 I N 7.362 128.080 120.570 0.247 0.000 2.447 232 I HA 0.280 4.451 4.170 0.000 0.000 0.287 232 I C -0.859 175.377 176.117 0.197 0.000 1.023 232 I CA -0.561 60.896 61.300 0.262 0.000 1.083 232 I CB 1.639 39.796 38.000 0.262 0.000 1.245 232 I HN 0.371 nan 8.210 nan 0.000 0.434 233 L N 7.099 128.438 121.223 0.193 0.000 2.278 233 L HA 0.372 4.712 4.340 0.000 0.000 0.287 233 L C 0.579 177.553 176.870 0.173 0.000 1.072 233 L CA -0.357 54.581 54.840 0.164 0.000 0.819 233 L CB 0.523 42.681 42.059 0.165 0.000 1.176 233 L HN 0.694 nan 8.230 nan 0.000 0.435 234 R N 1.357 121.944 120.500 0.146 0.000 2.590 234 R HA 0.484 4.824 4.340 0.000 0.000 0.410 234 R C 0.210 176.593 176.300 0.137 0.000 1.010 234 R CA -0.118 56.079 56.100 0.162 0.000 1.155 234 R CB 0.263 30.649 30.300 0.143 0.000 1.455 234 R HN 0.605 nan 8.270 nan 0.000 0.567 235 G N -1.089 107.769 108.800 0.096 0.000 2.781 235 G HA2 0.192 4.152 3.960 0.000 0.000 0.683 235 G HA3 0.192 4.152 3.960 0.000 0.000 0.683 235 G C -0.030 174.895 174.900 0.042 0.000 1.390 235 G CA -0.511 44.621 45.100 0.053 0.000 0.850 235 G HN 0.702 nan 8.290 nan 0.000 0.557 236 G N -0.919 107.892 108.800 0.019 0.000 3.354 236 G HA2 0.586 4.547 3.960 0.000 0.000 0.174 236 G HA3 0.586 4.547 3.960 0.000 0.000 0.174 236 G C 0.933 175.847 174.900 0.023 0.000 1.140 236 G CA 0.582 45.697 45.100 0.025 0.000 0.897 236 G HN 0.808 nan 8.290 nan 0.000 0.685 237 K N 0.644 121.055 120.400 0.020 0.000 2.209 237 K HA 0.049 4.369 4.320 0.000 0.000 0.204 237 K C 0.528 177.136 176.600 0.013 0.000 1.048 237 K CA 1.378 57.676 56.287 0.019 0.000 0.940 237 K CB -0.041 32.471 32.500 0.020 0.000 0.729 237 K HN 0.628 nan 8.250 nan 0.000 0.451 238 E N -0.113 120.087 120.200 -0.001 0.000 2.393 238 E HA 0.357 4.707 4.350 0.000 0.000 0.273 238 E C -2.991 173.564 176.600 -0.075 0.000 0.918 238 E CA -2.842 53.545 56.400 -0.023 0.000 0.773 238 E CB 1.643 31.333 29.700 -0.017 0.000 1.275 238 E HN -0.292 nan 8.360 nan 0.000 0.451 239 P HA 0.060 nan 4.420 nan 0.000 0.269 239 P C -0.640 176.377 177.300 -0.471 0.000 1.215 239 P CA -0.232 62.791 63.100 -0.127 0.000 0.780 239 P CB 0.309 32.009 31.700 -0.000 0.000 0.898 240 N N 0.453 118.909 118.700 -0.406 0.000 2.517 240 N HA 0.027 4.767 4.740 0.000 0.000 0.285 240 N C 0.044 175.401 175.510 -0.256 0.000 1.528 240 N CA -0.484 52.152 53.050 -0.689 0.000 0.892 240 N CB -0.808 37.502 38.487 -0.295 0.000 1.356 240 N HN 0.401 nan 8.380 nan 0.000 0.495 241 Y N -1.148 119.073 120.300 -0.132 0.000 2.497 241 Y HA 0.410 4.961 4.550 0.001 0.000 0.265 241 Y C 0.732 176.653 175.900 0.035 0.000 1.111 241 Y CA -0.684 57.411 58.100 -0.009 0.000 1.288 241 Y CB -0.629 37.815 38.460 -0.027 0.000 1.082 241 Y HN 0.116 nan 8.280 nan 0.000 0.536 242 S N 0.867 116.365 115.700 -0.337 0.000 2.589 242 S HA 0.412 4.882 4.470 0.000 0.000 0.265 242 S C 1.676 176.323 174.600 0.078 0.000 1.342 242 S CA -0.244 57.911 58.200 -0.074 0.000 1.005 242 S CB 1.319 64.439 63.200 -0.133 0.000 0.909 242 S HN 0.600 nan 8.310 nan 0.000 0.555 243 A N 1.784 124.640 122.820 0.060 0.000 1.948 243 A HA -0.191 4.130 4.320 0.000 0.000 0.220 243 A C 2.180 179.773 177.584 0.015 0.000 1.177 243 A CA 2.086 54.149 52.037 0.045 0.000 0.636 243 A CB -1.042 17.975 19.000 0.028 0.000 0.815 243 A HN 0.987 nan 8.150 nan 0.000 0.449 244 K N -1.279 119.104 120.400 -0.029 0.000 2.057 244 K HA -0.240 4.081 4.320 0.000 0.000 0.207 244 K C 1.851 178.351 176.600 -0.167 0.000 1.049 244 K CA 1.926 58.139 56.287 -0.125 0.000 0.931 244 K CB -0.289 32.081 32.500 -0.217 0.000 0.714 244 K HN 0.676 nan 8.250 nan 0.000 0.440 245 H N -0.528 118.516 119.070 -0.042 0.000 2.395 245 H HA -0.037 4.520 4.556 0.000 0.000 0.299 245 H C 2.013 177.345 175.328 0.007 0.000 1.070 245 H CA 1.335 57.368 56.048 -0.025 0.000 1.356 245 H CB 0.040 29.775 29.762 -0.045 0.000 1.401 245 H HN -0.054 nan 8.280 nan 0.000 0.524 246 V N 0.826 120.821 119.914 0.134 0.000 2.343 246 V HA -0.278 3.842 4.120 0.000 0.000 0.247 246 V C 2.556 178.689 176.094 0.064 0.000 1.051 246 V CA 1.667 64.029 62.300 0.103 0.000 1.036 246 V CB -0.964 30.918 31.823 0.097 0.000 0.654 246 V HN 0.590 nan 8.190 nan 0.000 0.451 247 A N -0.138 122.704 122.820 0.035 0.000 1.877 247 A HA -0.256 4.064 4.320 0.000 0.000 0.216 247 A C 2.160 179.751 177.584 0.011 0.000 1.186 247 A CA 1.955 54.001 52.037 0.015 0.000 0.620 247 A CB -0.486 18.509 19.000 -0.007 0.000 0.822 247 A HN 0.640 nan 8.150 nan 0.000 0.443 248 E N -0.403 119.798 120.200 0.000 0.000 2.110 248 E HA -0.108 4.242 4.350 0.000 0.000 0.193 248 E C 1.915 178.531 176.600 0.028 0.000 0.988 248 E CA 1.235 57.636 56.400 0.001 0.000 0.804 248 E CB -0.253 29.436 29.700 -0.018 0.000 0.745 248 E HN 0.424 nan 8.360 nan 0.000 0.458 249 V N 1.461 121.406 119.914 0.051 0.000 2.453 249 V HA -0.211 3.909 4.120 0.000 0.000 0.247 249 V C 2.047 178.174 176.094 0.054 0.000 1.048 249 V CA 1.571 63.909 62.300 0.062 0.000 1.049 249 V CB -0.322 31.554 31.823 0.089 0.000 0.672 249 V HN 0.157 nan 8.190 nan 0.000 0.457 250 K N -0.086 120.344 120.400 0.050 0.000 2.057 250 K HA -0.208 4.112 4.320 0.000 0.000 0.207 250 K C 2.319 178.939 176.600 0.033 0.000 1.049 250 K CA 1.500 57.813 56.287 0.044 0.000 0.931 250 K CB -0.218 32.305 32.500 0.038 0.000 0.714 250 K HN 0.335 nan 8.250 nan 0.000 0.440 251 E N 0.775 120.990 120.200 0.025 0.000 2.077 251 E HA -0.141 4.209 4.350 0.000 0.000 0.193 251 E C 2.069 178.680 176.600 0.018 0.000 0.989 251 E CA 1.621 58.031 56.400 0.017 0.000 0.800 251 E CB -0.279 29.426 29.700 0.009 0.000 0.746 251 E HN 0.346 nan 8.360 nan 0.000 0.452 252 G N 1.335 110.148 108.800 0.022 0.000 2.422 252 G HA2 -0.207 3.754 3.960 0.000 0.000 0.218 252 G HA3 -0.207 3.754 3.960 0.000 0.000 0.218 252 G C 1.866 176.779 174.900 0.023 0.000 1.146 252 G CA 0.795 45.908 45.100 0.021 0.000 0.769 252 G HN 0.262 nan 8.290 nan 0.000 0.547 253 L N 0.061 121.303 121.223 0.032 0.000 2.027 253 L HA -0.060 4.280 4.340 0.000 0.000 0.206 253 L C 2.703 179.590 176.870 0.027 0.000 1.074 253 L CA 1.169 56.029 54.840 0.035 0.000 0.745 253 L CB -0.518 41.571 42.059 0.050 0.000 0.898 253 L HN 0.262 nan 8.230 nan 0.000 0.433 254 N N -0.164 118.551 118.700 0.026 0.000 2.104 254 N HA -0.251 4.489 4.740 0.000 0.000 0.190 254 N C 1.839 177.358 175.510 0.015 0.000 1.024 254 N CA 1.045 54.108 53.050 0.021 0.000 0.853 254 N CB -0.030 38.468 38.487 0.019 0.000 1.008 254 N HN 0.242 nan 8.380 nan 0.000 0.424 255 K N 1.040 121.448 120.400 0.013 0.000 2.147 255 K HA -0.045 4.275 4.320 0.000 0.000 0.205 255 K C 1.363 177.968 176.600 0.008 0.000 1.049 255 K CA 1.070 57.363 56.287 0.009 0.000 0.936 255 K CB 0.035 32.539 32.500 0.007 0.000 0.722 255 K HN 0.100 nan 8.250 nan 0.000 0.446 256 A N 0.017 122.843 122.820 0.009 0.000 2.278 256 A HA 0.250 4.570 4.320 0.000 0.000 0.212 256 A C 1.087 178.676 177.584 0.009 0.000 1.213 256 A CA 0.569 52.610 52.037 0.006 0.000 0.840 256 A CB -0.269 18.733 19.000 0.003 0.000 0.866 256 A HN 0.506 nan 8.150 nan 0.000 0.489 257 G N -1.147 107.660 108.800 0.012 0.000 2.143 257 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 257 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 257 G C -0.036 174.876 174.900 0.021 0.000 0.991 257 G CA 0.521 45.629 45.100 0.014 0.000 0.689 257 G HN 0.473 nan 8.290 nan 0.000 0.522 258 L N 0.067 121.305 121.223 0.025 0.000 2.330 258 L HA 0.551 4.891 4.340 0.000 0.000 0.271 258 L C -2.045 174.848 176.870 0.039 0.000 1.013 258 L CA -2.662 52.200 54.840 0.036 0.000 0.816 258 L CB 1.868 43.952 42.059 0.042 0.000 1.287 258 L HN -0.171 nan 8.230 nan 0.000 0.435 259 P HA 0.033 nan 4.420 nan 0.000 0.268 259 P C -0.826 176.504 177.300 0.049 0.000 1.205 259 P CA -0.282 62.843 63.100 0.041 0.000 0.771 259 P CB 0.622 32.346 31.700 0.040 0.000 0.858 260 A N 4.005 126.850 122.820 0.041 0.000 2.797 260 A HA 0.178 4.499 4.320 0.000 0.000 0.296 260 A C -0.019 177.596 177.584 0.051 0.000 1.580 260 A CA 0.178 52.243 52.037 0.046 0.000 1.277 260 A CB -0.863 18.159 19.000 0.037 0.000 1.101 260 A HN 0.515 nan 8.150 nan 0.000 0.562 261 Q N 0.444 120.285 119.800 0.069 0.000 2.359 261 Q HA 0.647 4.988 4.340 0.000 0.000 0.274 261 Q C -0.897 175.165 176.000 0.102 0.000 1.074 261 Q CA -0.919 54.923 55.803 0.066 0.000 0.810 261 Q CB 2.869 31.640 28.738 0.056 0.000 1.342 261 Q HN 0.717 nan 8.270 nan 0.000 0.427 262 V N -1.289 118.679 119.914 0.089 0.000 3.049 262 V HA 0.741 4.861 4.120 0.000 0.000 0.309 262 V C -1.099 175.060 176.094 0.107 0.000 1.148 262 V CA -1.030 61.354 62.300 0.140 0.000 0.990 262 V CB 2.160 34.066 31.823 0.139 0.000 1.039 262 V HN 0.930 nan 8.190 nan 0.000 0.430 263 M N 3.879 123.589 119.600 0.184 0.000 2.436 263 M HA 0.721 5.201 4.480 0.000 0.000 0.331 263 M C -1.755 174.649 176.300 0.173 0.000 1.135 263 M CA -0.678 54.702 55.300 0.133 0.000 0.987 263 M CB 1.707 34.454 32.600 0.244 0.000 1.687 263 M HN 0.778 nan 8.290 nan 0.000 0.445 264 I N 3.528 124.186 120.570 0.146 0.000 2.389 264 I HA 0.248 4.419 4.170 0.000 0.000 0.288 264 I C -0.884 175.351 176.117 0.196 0.000 0.999 264 I CA -0.758 60.678 61.300 0.226 0.000 1.129 264 I CB 1.636 39.832 38.000 0.326 0.000 1.288 264 I HN 0.625 nan 8.210 nan 0.000 0.444 265 D N 5.973 126.501 120.400 0.214 0.000 2.325 265 D HA 0.142 4.783 4.640 0.000 0.000 0.251 265 D C 0.563 177.059 176.300 0.327 0.000 1.196 265 D CA -0.051 54.059 54.000 0.183 0.000 0.866 265 D CB 0.732 41.663 40.800 0.219 0.000 1.101 265 D HN 0.219 nan 8.370 nan 0.000 0.476 266 F N 1.580 121.526 119.950 -0.006 0.000 2.558 266 F HA 0.052 4.579 4.527 0.000 0.000 0.298 266 F C 1.765 177.524 175.800 -0.068 0.000 1.119 266 F CA -0.073 57.882 58.000 -0.076 0.000 1.451 266 F CB -0.771 38.164 39.000 -0.108 0.000 1.091 266 F HN 0.224 nan 8.300 nan 0.000 0.563 267 S N -2.184 113.599 115.700 0.139 0.000 2.590 267 S HA 0.437 4.907 4.470 0.000 0.000 0.282 267 S C -0.009 174.581 174.600 -0.016 0.000 1.136 267 S CA -0.026 58.145 58.200 -0.048 0.000 1.030 267 S CB 0.304 63.333 63.200 -0.285 0.000 1.195 267 S HN 0.447 nan 8.310 nan 0.000 0.506 268 H N -0.435 118.673 119.070 0.065 0.000 1.452 268 H HA -0.285 4.271 4.556 0.001 0.000 0.090 268 H C 1.417 176.783 175.328 0.063 0.000 1.001 268 H CA 1.252 57.336 56.048 0.059 0.000 1.901 268 H CB -1.531 28.264 29.762 0.056 0.000 2.257 268 H HN 0.651 nan 8.280 nan 0.000 0.961 269 A N 0.097 123.043 122.820 0.209 0.000 2.070 269 A HA -0.162 4.158 4.320 0.000 0.000 0.220 269 A C 1.948 179.600 177.584 0.114 0.000 1.159 269 A CA 1.846 53.958 52.037 0.125 0.000 0.656 269 A CB -0.353 18.707 19.000 0.101 0.000 0.800 269 A HN 0.562 nan 8.150 nan 0.000 0.453 270 N N 0.101 118.888 118.700 0.145 0.000 2.459 270 N HA -0.072 4.668 4.740 0.000 0.000 0.181 270 N C 1.479 177.062 175.510 0.121 0.000 1.046 270 N CA 1.375 54.533 53.050 0.180 0.000 0.904 270 N CB -0.039 38.585 38.487 0.228 0.000 0.964 270 N HN 0.618 nan 8.380 nan 0.000 0.444 271 S N -1.817 113.920 115.700 0.062 0.000 2.578 271 S HA 0.199 4.670 4.470 0.000 0.000 0.231 271 S C 0.441 175.052 174.600 0.019 0.000 0.994 271 S CA -0.325 57.880 58.200 0.009 0.000 0.956 271 S CB 0.327 63.518 63.200 -0.015 0.000 0.870 271 S HN -0.010 nan 8.310 nan 0.000 0.494 272 S N 1.588 117.315 115.700 0.045 0.000 3.587 272 S HA -0.169 4.302 4.470 0.000 0.000 0.337 272 S C 0.212 174.831 174.600 0.033 0.000 1.119 272 S CA 0.919 59.142 58.200 0.039 0.000 0.976 272 S CB -1.714 61.502 63.200 0.026 0.000 0.922 272 S HN 0.821 nan 8.310 nan 0.000 0.503 273 K N -1.337 119.085 120.400 0.037 0.000 3.088 273 K HA -0.231 4.089 4.320 0.000 0.000 0.273 273 K C -0.204 176.423 176.600 0.046 0.000 1.111 273 K CA 1.561 57.870 56.287 0.038 0.000 0.803 273 K CB -1.607 30.925 32.500 0.053 0.000 1.226 273 K HN 0.773 nan 8.250 nan 0.000 0.485 274 Q N 0.022 119.834 119.800 0.020 0.000 2.425 274 Q HA 0.280 4.620 4.340 0.000 0.000 0.254 274 Q C 0.879 176.855 176.000 -0.040 0.000 1.032 274 Q CA -0.505 55.289 55.803 -0.014 0.000 0.798 274 Q CB 0.350 29.044 28.738 -0.072 0.000 1.210 274 Q HN 0.339 nan 8.270 nan 0.000 0.491 275 F N 2.281 122.207 119.950 -0.040 0.000 2.147 275 F HA -0.228 4.299 4.527 0.000 0.000 0.301 275 F C 1.190 176.967 175.800 -0.037 0.000 1.084 275 F CA 1.247 59.221 58.000 -0.045 0.000 1.268 275 F CB -0.066 38.911 39.000 -0.038 0.000 1.009 275 F HN 0.248 nan 8.300 nan 0.000 0.486 276 K N 0.701 120.656 120.400 -0.741 0.000 2.288 276 K HA -0.043 4.277 4.320 0.000 0.000 0.201 276 K C 1.736 178.196 176.600 -0.234 0.000 1.048 276 K CA 1.031 57.031 56.287 -0.479 0.000 0.956 276 K CB -0.203 31.935 32.500 -0.603 0.000 0.746 276 K HN 0.370 nan 8.250 nan 0.000 0.461 277 K N 1.023 121.302 120.400 -0.201 0.000 2.442 277 K HA -0.110 4.211 4.320 0.000 0.000 0.198 277 K C 1.765 178.271 176.600 -0.157 0.000 1.042 277 K CA 0.705 56.900 56.287 -0.153 0.000 0.958 277 K CB 0.065 32.495 32.500 -0.115 0.000 0.766 277 K HN 0.241 nan 8.250 nan 0.000 0.474 278 Q N -0.012 119.731 119.800 -0.096 0.000 2.226 278 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 278 Q C 1.852 177.785 176.000 -0.112 0.000 0.975 278 Q CA 0.983 56.757 55.803 -0.048 0.000 0.866 278 Q CB -0.003 28.788 28.738 0.089 0.000 0.915 278 Q HN 0.301 nan 8.270 nan 0.000 0.440 279 M N 0.410 119.947 119.600 -0.105 0.000 2.254 279 M HA -0.099 4.381 4.480 0.000 0.000 0.265 279 M C 1.151 177.338 176.300 -0.189 0.000 1.066 279 M CA 1.153 56.385 55.300 -0.113 0.000 1.123 279 M CB -0.556 31.993 32.600 -0.084 0.000 1.388 279 M HN 0.116 nan 8.290 nan 0.000 0.425 280 D N 0.144 120.414 120.400 -0.216 0.000 2.149 280 D HA -0.048 4.593 4.640 0.000 0.000 0.201 280 D C 2.278 178.345 176.300 -0.389 0.000 0.972 280 D CA 0.944 54.808 54.000 -0.227 0.000 0.835 280 D CB 0.010 40.709 40.800 -0.167 0.000 0.966 280 D HN 0.152 nan 8.370 nan 0.000 0.476 281 V N 0.996 120.549 119.914 -0.601 0.000 2.343 281 V HA -0.243 3.877 4.120 0.000 0.000 0.247 281 V C 2.754 178.194 176.094 -1.090 0.000 1.051 281 V CA 1.246 62.898 62.300 -1.080 0.000 1.036 281 V CB -0.508 30.595 31.823 -1.200 0.000 0.654 281 V HN 0.335 nan 8.190 nan 0.000 0.451 282 C N 0.498 119.205 119.300 -0.989 0.000 2.413 282 C HA -0.169 4.291 4.460 0.000 0.000 0.276 282 C C 3.111 177.903 174.990 -0.330 0.000 1.236 282 C CA 1.037 59.649 59.018 -0.677 0.000 1.735 282 C CB -1.244 26.403 27.740 -0.155 0.000 2.031 282 C HN 0.589 nan 8.230 nan 0.000 0.474 283 A N -0.229 122.437 122.820 -0.257 0.000 1.883 283 A HA -0.251 4.069 4.320 0.000 0.000 0.217 283 A C 2.164 179.671 177.584 -0.128 0.000 1.186 283 A CA 2.260 54.208 52.037 -0.148 0.000 0.624 283 A CB -1.002 17.927 19.000 -0.119 0.000 0.822 283 A HN 0.792 nan 8.150 nan 0.000 0.444 284 D N -0.350 119.950 120.400 -0.166 0.000 2.117 284 D HA -0.104 4.536 4.640 0.000 0.000 0.198 284 D C 1.963 178.236 176.300 -0.046 0.000 0.982 284 D CA 1.670 55.633 54.000 -0.062 0.000 0.828 284 D CB 0.039 40.868 40.800 0.048 0.000 0.967 284 D HN 0.203 nan 8.370 nan 0.000 0.464 285 V N 0.679 120.510 119.914 -0.138 0.000 2.407 285 V HA -0.246 3.874 4.120 0.000 0.000 0.248 285 V C 2.884 178.985 176.094 0.011 0.000 1.055 285 V CA 1.194 63.472 62.300 -0.037 0.000 1.049 285 V CB -0.490 31.296 31.823 -0.061 0.000 0.662 285 V HN 0.405 nan 8.190 nan 0.000 0.455 286 C N -0.747 118.542 119.300 -0.018 0.000 2.425 286 C HA -0.184 4.277 4.460 0.000 0.000 0.277 286 C C 2.829 177.821 174.990 0.005 0.000 1.280 286 C CA 1.477 60.500 59.018 0.008 0.000 1.744 286 C CB -0.855 26.881 27.740 -0.006 0.000 1.989 286 C HN 0.645 nan 8.230 nan 0.000 0.491 287 Q N 0.099 119.896 119.800 -0.005 0.000 2.119 287 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 287 Q C 2.269 178.278 176.000 0.014 0.000 0.972 287 Q CA 1.435 57.239 55.803 0.002 0.000 0.847 287 Q CB -0.081 28.657 28.738 -0.000 0.000 0.903 287 Q HN 0.692 nan 8.270 nan 0.000 0.433 288 Q N 0.004 119.819 119.800 0.025 0.000 2.046 288 Q HA -0.153 4.188 4.340 0.000 0.000 0.200 288 Q C 2.137 178.156 176.000 0.032 0.000 0.975 288 Q CA 1.433 57.257 55.803 0.035 0.000 0.836 288 Q CB -0.039 28.732 28.738 0.056 0.000 0.896 288 Q HN 0.463 nan 8.270 nan 0.000 0.428 289 I N 0.591 121.181 120.570 0.034 0.000 2.142 289 I HA -0.278 3.892 4.170 0.000 0.000 0.240 289 I C 2.434 178.562 176.117 0.018 0.000 1.078 289 I CA 1.079 62.396 61.300 0.029 0.000 1.343 289 I CB -0.427 37.593 38.000 0.034 0.000 1.046 289 I HN 0.155 nan 8.210 nan 0.000 0.405 290 A N 0.745 123.574 122.820 0.014 0.000 1.972 290 A HA -0.124 4.196 4.320 0.000 0.000 0.219 290 A C 2.323 179.912 177.584 0.008 0.000 1.169 290 A CA 1.784 53.826 52.037 0.008 0.000 0.635 290 A CB -1.316 17.687 19.000 0.005 0.000 0.810 290 A HN 0.505 nan 8.150 nan 0.000 0.446 291 G N -1.980 106.826 108.800 0.010 0.000 2.679 291 G HA2 0.313 4.273 3.960 0.000 0.000 0.212 291 G HA3 0.313 4.273 3.960 0.000 0.000 0.212 291 G C 1.084 175.990 174.900 0.010 0.000 1.137 291 G CA 0.736 45.842 45.100 0.010 0.000 0.787 291 G HN 1.678 nan 8.290 nan 0.000 0.534 292 G N -0.553 108.255 108.800 0.012 0.000 2.205 292 G HA2 -0.185 3.776 3.960 0.000 0.000 0.180 292 G HA3 -0.185 3.776 3.960 0.000 0.000 0.180 292 G C 0.027 174.936 174.900 0.015 0.000 1.004 292 G CA 0.145 45.252 45.100 0.011 0.000 0.670 292 G HN 0.507 nan 8.290 nan 0.000 0.496 293 E N 1.450 121.662 120.200 0.020 0.000 2.159 293 E HA 0.458 4.808 4.350 0.000 0.000 0.272 293 E C 1.410 178.024 176.600 0.023 0.000 1.138 293 E CA 0.063 56.478 56.400 0.025 0.000 0.915 293 E CB 0.306 30.027 29.700 0.036 0.000 1.028 293 E HN 0.428 nan 8.360 nan 0.000 0.423 294 K N 3.247 123.658 120.400 0.019 0.000 2.365 294 K HA 0.061 4.381 4.320 0.000 0.000 0.197 294 K C 1.515 178.125 176.600 0.016 0.000 1.042 294 K CA 0.686 56.981 56.287 0.014 0.000 0.987 294 K CB 0.287 32.792 32.500 0.010 0.000 0.779 294 K HN 0.494 nan 8.250 nan 0.000 0.484 295 A N 1.547 124.382 122.820 0.025 0.000 2.015 295 A HA -0.038 4.282 4.320 0.000 0.000 0.219 295 A C 1.155 178.759 177.584 0.034 0.000 1.163 295 A CA 0.620 52.676 52.037 0.032 0.000 0.646 295 A CB -0.369 18.657 19.000 0.042 0.000 0.806 295 A HN 0.164 nan 8.150 nan 0.000 0.448 296 I N 1.574 122.166 120.570 0.038 0.000 2.372 296 I HA 0.023 4.194 4.170 0.000 0.000 0.298 296 I C 0.896 177.016 176.117 0.007 0.000 1.137 296 I CA -0.228 61.096 61.300 0.041 0.000 1.314 296 I CB 0.711 38.749 38.000 0.065 0.000 1.444 296 I HN 0.434 nan 8.210 nan 0.000 0.541 297 I N 2.310 122.866 120.570 -0.023 0.000 3.860 297 I HA 0.503 4.673 4.170 0.000 0.000 0.319 297 I C 0.847 176.899 176.117 -0.107 0.000 1.279 297 I CA 0.013 61.273 61.300 -0.066 0.000 1.220 297 I CB -0.129 37.817 38.000 -0.090 0.000 1.027 297 I HN 0.400 nan 8.210 nan 0.000 0.428 298 G N 0.179 108.920 108.800 -0.099 0.000 2.576 298 G HA2 0.628 4.589 3.960 0.000 0.000 0.290 298 G HA3 0.628 4.589 3.960 0.000 0.000 0.290 298 G C -1.477 173.353 174.900 -0.116 0.000 1.442 298 G CA -0.074 44.939 45.100 -0.145 0.000 0.792 298 G HN 0.525 nan 8.290 nan 0.000 0.491 299 V N -2.259 117.527 119.914 -0.214 0.000 3.159 299 V HA 0.926 5.046 4.120 0.000 0.000 0.308 299 V C -0.553 175.302 176.094 -0.397 0.000 1.190 299 V CA -1.144 60.961 62.300 -0.325 0.000 1.037 299 V CB 2.015 33.481 31.823 -0.595 0.000 1.060 299 V HN 1.147 nan 8.190 nan 0.000 0.437 300 M N 2.562 121.903 119.600 -0.431 0.000 2.393 300 M HA 0.857 5.337 4.480 0.000 0.000 0.299 300 M C -2.200 173.878 176.300 -0.369 0.000 1.103 300 M CA -0.527 54.590 55.300 -0.305 0.000 0.910 300 M CB 2.121 34.664 32.600 -0.095 0.000 1.659 300 M HN 0.709 nan 8.290 nan 0.000 0.445 301 V N 3.535 123.281 119.914 -0.281 0.000 2.808 301 V HA 0.394 4.515 4.120 0.000 0.000 0.308 301 V C -0.993 175.020 176.094 -0.135 0.000 1.099 301 V CA -0.768 61.409 62.300 -0.204 0.000 0.920 301 V CB 2.308 33.998 31.823 -0.222 0.000 1.014 301 V HN 0.837 nan 8.190 nan 0.000 0.425 302 E N 2.381 122.518 120.200 -0.104 0.000 2.081 302 E HA 0.542 4.893 4.350 0.000 0.000 0.281 302 E C -0.523 176.036 176.600 -0.068 0.000 0.986 302 E CA -0.043 56.281 56.400 -0.126 0.000 0.796 302 E CB 1.666 31.272 29.700 -0.157 0.000 1.085 302 E HN 0.620 nan 8.360 nan 0.000 0.398 303 S N 3.429 119.079 115.700 -0.083 0.000 2.549 303 S HA 0.460 4.930 4.470 0.000 0.000 0.280 303 S C -1.303 173.272 174.600 -0.043 0.000 1.109 303 S CA -0.658 57.555 58.200 0.021 0.000 0.905 303 S CB 1.467 64.740 63.200 0.122 0.000 1.081 303 S HN 0.535 nan 8.310 nan 0.000 0.477 304 H N 2.173 121.290 119.070 0.080 0.000 2.942 304 H HA 0.504 5.060 4.556 0.000 0.000 0.316 304 H C 0.770 176.296 175.328 0.331 0.000 1.323 304 H CA -0.558 55.519 56.048 0.048 0.000 1.144 304 H CB 1.188 30.898 29.762 -0.087 0.000 1.866 304 H HN 0.605 nan 8.280 nan 0.000 0.545 305 L N 0.238 121.845 121.223 0.640 0.000 2.017 305 L HA -0.033 4.307 4.340 0.000 0.000 0.208 305 L C 0.423 177.442 176.870 0.248 0.000 1.073 305 L CA 1.142 56.224 54.840 0.405 0.000 0.745 305 L CB -0.048 42.127 42.059 0.193 0.000 0.894 305 L HN 0.068 nan 8.230 nan 0.000 0.432 306 V N -0.172 119.792 119.914 0.083 0.000 2.555 306 V HA 0.159 4.279 4.120 0.000 0.000 0.302 306 V C 0.002 176.073 176.094 -0.039 0.000 1.038 306 V CA -1.024 61.289 62.300 0.022 0.000 0.887 306 V CB 1.712 33.509 31.823 -0.044 0.000 0.991 306 V HN 0.278 nan 8.190 nan 0.000 0.434 307 E N 3.340 123.513 120.200 -0.045 0.000 2.391 307 E HA 0.596 4.946 4.350 0.000 0.000 0.255 307 E C 0.558 176.907 176.600 -0.418 0.000 1.187 307 E CA 0.297 56.571 56.400 -0.209 0.000 0.941 307 E CB 0.820 30.497 29.700 -0.038 0.000 1.010 307 E HN 1.264 nan 8.360 nan 0.000 0.458 308 G N 1.218 109.430 108.800 -0.980 0.000 2.584 308 G HA2 -0.166 3.794 3.960 0.000 0.000 0.229 308 G HA3 -0.166 3.794 3.960 0.000 0.000 0.229 308 G C -0.790 173.848 174.900 -0.436 0.000 1.320 308 G CA -0.068 44.542 45.100 -0.818 0.000 0.891 308 G HN 1.262 nan 8.290 nan 0.000 0.573 309 N N -0.606 117.946 118.700 -0.248 0.000 3.039 309 N HA 0.633 5.373 4.740 0.000 0.000 0.257 309 N C -0.734 174.699 175.510 -0.129 0.000 1.497 309 N CA 0.061 53.007 53.050 -0.172 0.000 0.861 309 N CB 1.105 39.514 38.487 -0.129 0.000 1.479 309 N HN 1.534 nan 8.380 nan 0.000 0.547 310 Q N -1.595 118.125 119.800 -0.133 0.000 2.511 310 Q HA 0.666 5.006 4.340 0.000 0.000 0.289 310 Q C -1.597 174.323 176.000 -0.133 0.000 1.021 310 Q CA -0.955 54.776 55.803 -0.121 0.000 0.785 310 Q CB 1.761 30.420 28.738 -0.133 0.000 1.472 310 Q HN 0.571 nan 8.270 nan 0.000 0.411 311 S N 0.213 115.846 115.700 -0.112 0.000 2.537 311 S HA 0.464 4.934 4.470 0.000 0.000 0.301 311 S C 0.385 174.904 174.600 -0.135 0.000 1.092 311 S CA -0.798 57.335 58.200 -0.112 0.000 1.048 311 S CB 0.936 64.096 63.200 -0.066 0.000 1.053 311 S HN 0.692 nan 8.310 nan 0.000 0.501 312 L N 3.043 124.172 121.223 -0.157 0.000 2.418 312 L HA 0.141 4.481 4.340 0.000 0.000 0.218 312 L C 2.112 178.920 176.870 -0.103 0.000 1.125 312 L CA 0.589 55.328 54.840 -0.168 0.000 0.835 312 L CB -0.257 41.665 42.059 -0.229 0.000 0.953 312 L HN 0.743 nan 8.230 nan 0.000 0.454 313 E N 0.159 120.315 120.200 -0.073 0.000 2.153 313 E HA -0.192 4.159 4.350 0.000 0.000 0.194 313 E C 2.301 178.877 176.600 -0.039 0.000 0.988 313 E CA 1.482 57.856 56.400 -0.044 0.000 0.811 313 E CB -0.014 29.670 29.700 -0.027 0.000 0.746 313 E HN 0.531 nan 8.360 nan 0.000 0.466 314 S N -0.524 115.149 115.700 -0.045 0.000 2.383 314 S HA -0.036 4.435 4.470 0.000 0.000 0.227 314 S C 1.882 176.460 174.600 -0.036 0.000 1.026 314 S CA 0.939 59.117 58.200 -0.036 0.000 0.981 314 S CB -0.091 63.086 63.200 -0.038 0.000 0.818 314 S HN 0.415 nan 8.310 nan 0.000 0.472 315 G N 0.475 109.247 108.800 -0.047 0.000 2.176 315 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 315 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 315 G C -0.168 174.707 174.900 -0.041 0.000 0.986 315 G CA 0.102 45.176 45.100 -0.043 0.000 0.643 315 G HN 0.518 nan 8.290 nan 0.000 0.522 316 E N 1.382 121.557 120.200 -0.042 0.000 2.383 316 E HA 0.366 4.716 4.350 0.000 0.000 0.264 316 E C -1.953 174.622 176.600 -0.042 0.000 1.050 316 E CA -1.344 55.034 56.400 -0.037 0.000 0.896 316 E CB 0.335 30.014 29.700 -0.036 0.000 0.982 316 E HN 0.217 nan 8.360 nan 0.000 0.424 317 P HA 0.046 nan 4.420 nan 0.000 0.269 317 P C -0.302 176.981 177.300 -0.029 0.000 1.209 317 P CA 0.079 63.164 63.100 -0.026 0.000 0.776 317 P CB 0.437 32.129 31.700 -0.014 0.000 0.876 318 L N 1.527 122.734 121.223 -0.027 0.000 2.397 318 L HA 0.377 4.717 4.340 0.000 0.000 0.271 318 L C 0.895 177.771 176.870 0.010 0.000 1.148 318 L CA -0.736 54.085 54.840 -0.031 0.000 0.825 318 L CB 0.405 42.442 42.059 -0.038 0.000 1.117 318 L HN 0.410 nan 8.230 nan 0.000 0.456 319 A N 2.965 125.781 122.820 -0.007 0.000 2.407 319 A HA 0.170 4.490 4.320 0.000 0.000 0.248 319 A C -0.726 176.893 177.584 0.059 0.000 1.082 319 A CA -0.191 51.860 52.037 0.022 0.000 0.785 319 A CB 0.103 19.095 19.000 -0.014 0.000 1.020 319 A HN 0.578 nan 8.150 nan 0.000 0.489 320 Y N 1.433 121.710 120.300 -0.038 0.000 2.411 320 Y HA 0.379 4.929 4.550 0.001 0.000 0.333 320 Y C 1.375 177.221 175.900 -0.089 0.000 1.186 320 Y CA 0.842 58.916 58.100 -0.045 0.000 1.381 320 Y CB 0.546 38.985 38.460 -0.035 0.000 1.273 320 Y HN 1.456 nan 8.280 nan 0.000 0.546 321 G N 4.164 112.454 108.800 -0.851 0.000 2.225 321 G HA2 -0.341 3.620 3.960 0.000 0.000 0.267 321 G HA3 -0.341 3.620 3.960 0.000 0.000 0.267 321 G C -0.071 174.338 174.900 -0.818 0.000 1.024 321 G CA 0.570 45.176 45.100 -0.823 0.000 0.784 321 G HN 0.711 nan 8.290 nan 0.000 0.507 322 K N 0.222 120.276 120.400 -0.577 0.000 2.426 322 K HA 0.568 4.888 4.320 0.000 0.000 0.254 322 K C 0.504 176.930 176.600 -0.289 0.000 0.936 322 K CA -0.273 55.762 56.287 -0.420 0.000 0.801 322 K CB 1.329 33.697 32.500 -0.219 0.000 1.139 322 K HN 0.177 nan 8.250 nan 0.000 0.424 323 S N 3.577 119.155 115.700 -0.204 0.000 2.558 323 S HA 0.017 4.488 4.470 0.000 0.000 0.293 323 S C 1.117 175.611 174.600 -0.177 0.000 1.292 323 S CA -0.321 57.849 58.200 -0.049 0.000 1.063 323 S CB 0.046 63.247 63.200 0.002 0.000 0.831 323 S HN 0.596 nan 8.310 nan 0.000 0.499 324 I N 2.127 122.539 120.570 -0.263 0.000 3.928 324 I HA 0.240 4.410 4.170 0.000 0.000 0.335 324 I C 0.799 176.837 176.117 -0.132 0.000 1.325 324 I CA -0.276 60.824 61.300 -0.333 0.000 1.107 324 I CB -0.373 37.227 38.000 -0.666 0.000 1.014 324 I HN 0.638 nan 8.210 nan 0.000 0.400 325 T N -2.489 112.055 114.554 -0.016 0.000 1.654 325 T HA 0.307 4.658 4.350 0.000 0.000 0.183 325 T C 0.082 174.799 174.700 0.027 0.000 0.710 325 T CA -0.377 61.764 62.100 0.068 0.000 1.182 325 T CB -0.217 68.753 68.868 0.170 0.000 3.311 325 T HN -0.028 nan 8.240 nan 0.000 0.424 326 D N 1.947 122.372 120.400 0.040 0.000 2.399 326 D HA 0.519 5.159 4.640 0.000 0.000 0.241 326 D C 0.152 176.423 176.300 -0.048 0.000 1.133 326 D CA 0.031 54.034 54.000 0.006 0.000 0.890 326 D CB 0.811 41.608 40.800 -0.005 0.000 1.201 326 D HN 0.799 nan 8.370 nan 0.000 0.432 327 A N 1.388 124.173 122.820 -0.059 0.000 2.462 327 A HA 0.346 4.666 4.320 0.000 0.000 0.243 327 A C -0.065 177.409 177.584 -0.185 0.000 1.076 327 A CA -0.216 51.711 52.037 -0.183 0.000 0.773 327 A CB 0.164 19.092 19.000 -0.121 0.000 1.010 327 A HN 0.632 nan 8.150 nan 0.000 0.493 328 C N 1.567 120.668 119.300 -0.331 0.000 2.779 328 C HA 0.654 5.114 4.460 0.000 0.000 0.314 328 C C 0.479 175.361 174.990 -0.180 0.000 1.231 328 C CA -0.677 58.247 59.018 -0.157 0.000 1.652 328 C CB 0.964 28.665 27.740 -0.065 0.000 2.198 328 C HN 0.862 nan 8.230 nan 0.000 0.483 329 I N 1.099 121.726 120.570 0.095 0.000 2.823 329 I HA 0.632 4.802 4.170 0.000 0.000 0.290 329 I C 0.686 176.866 176.117 0.106 0.000 1.091 329 I CA 0.196 61.617 61.300 0.201 0.000 1.365 329 I CB 0.104 38.211 38.000 0.179 0.000 1.427 329 I HN 0.714 nan 8.210 nan 0.000 0.583 330 G N 2.530 111.404 108.800 0.124 0.000 2.563 330 G HA2 0.042 4.003 3.960 0.000 0.000 0.283 330 G HA3 0.042 4.003 3.960 0.000 0.000 0.283 330 G C 0.168 175.170 174.900 0.170 0.000 1.309 330 G CA -0.670 44.522 45.100 0.153 0.000 1.022 330 G HN 1.033 nan 8.290 nan 0.000 0.501 331 W N -0.144 121.214 121.300 0.097 0.000 2.358 331 W HA -0.102 4.558 4.660 0.000 0.000 0.303 331 W C 2.068 178.610 176.519 0.038 0.000 1.208 331 W CA 1.684 59.069 57.345 0.067 0.000 1.274 331 W CB 0.127 29.613 29.460 0.042 0.000 1.138 331 W HN 0.672 nan 8.180 nan 0.000 0.515 332 E N 0.622 120.817 120.200 -0.009 0.000 2.058 332 E HA -0.237 4.113 4.350 0.000 0.000 0.194 332 E C 1.662 178.161 176.600 -0.168 0.000 0.997 332 E CA 1.999 58.352 56.400 -0.078 0.000 0.801 332 E CB -0.713 29.006 29.700 0.033 0.000 0.746 332 E HN 0.107 nan 8.360 nan 0.000 0.450 333 D N -0.559 119.777 120.400 -0.106 0.000 2.144 333 D HA -0.079 4.561 4.640 0.000 0.000 0.200 333 D C 1.805 177.995 176.300 -0.184 0.000 0.978 333 D CA 1.220 55.163 54.000 -0.095 0.000 0.833 333 D CB -0.282 40.512 40.800 -0.010 0.000 0.961 333 D HN 0.155 nan 8.370 nan 0.000 0.470 334 T N 0.689 115.059 114.554 -0.307 0.000 2.708 334 T HA -0.173 4.178 4.350 0.000 0.000 0.266 334 T C 1.566 175.940 174.700 -0.544 0.000 1.037 334 T CA 1.311 63.150 62.100 -0.435 0.000 1.146 334 T CB -0.244 68.249 68.868 -0.624 0.000 0.865 334 T HN 0.216 nan 8.240 nan 0.000 0.435 335 D N 1.099 121.049 120.400 -0.749 0.000 2.104 335 D HA -0.120 4.521 4.640 0.000 0.000 0.194 335 D C 2.333 178.481 176.300 -0.252 0.000 0.994 335 D CA 1.401 55.098 54.000 -0.505 0.000 0.830 335 D CB -0.096 40.456 40.800 -0.414 0.000 0.959 335 D HN 0.373 nan 8.370 nan 0.000 0.452 336 A N 1.221 123.919 122.820 -0.204 0.000 1.902 336 A HA -0.126 4.194 4.320 0.000 0.000 0.217 336 A C 2.484 180.010 177.584 -0.095 0.000 1.181 336 A CA 1.273 53.240 52.037 -0.116 0.000 0.623 336 A CB -0.909 18.038 19.000 -0.089 0.000 0.818 336 A HN 0.419 nan 8.150 nan 0.000 0.443 337 L N -0.547 120.613 121.223 -0.105 0.000 2.046 337 L HA -0.128 4.212 4.340 0.000 0.000 0.208 337 L C 2.338 179.176 176.870 -0.054 0.000 1.077 337 L CA 1.483 56.291 54.840 -0.053 0.000 0.747 337 L CB -0.239 41.801 42.059 -0.030 0.000 0.896 337 L HN 0.403 nan 8.230 nan 0.000 0.432 338 L N -0.435 120.724 121.223 -0.106 0.000 2.083 338 L HA -0.202 4.138 4.340 0.000 0.000 0.209 338 L C 2.851 179.684 176.870 -0.062 0.000 1.083 338 L CA 1.368 56.153 54.840 -0.092 0.000 0.752 338 L CB -0.465 41.518 42.059 -0.127 0.000 0.899 338 L HN 0.267 nan 8.230 nan 0.000 0.433 339 R N -0.607 119.855 120.500 -0.065 0.000 2.092 339 R HA -0.146 4.194 4.340 0.000 0.000 0.231 339 R C 2.298 178.580 176.300 -0.029 0.000 1.119 339 R CA 1.041 57.115 56.100 -0.043 0.000 0.970 339 R CB -0.239 30.035 30.300 -0.043 0.000 0.864 339 R HN 0.467 nan 8.270 nan 0.000 0.440 340 Q N 0.591 120.375 119.800 -0.028 0.000 2.050 340 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 340 Q C 2.234 178.233 176.000 -0.001 0.000 0.980 340 Q CA 1.335 57.130 55.803 -0.014 0.000 0.840 340 Q CB -0.102 28.628 28.738 -0.012 0.000 0.898 340 Q HN 0.344 nan 8.270 nan 0.000 0.424 341 L N -0.063 121.163 121.223 0.006 0.000 2.046 341 L HA -0.199 4.142 4.340 0.000 0.000 0.208 341 L C 2.522 179.390 176.870 -0.003 0.000 1.077 341 L CA 1.023 55.872 54.840 0.015 0.000 0.747 341 L CB -0.615 41.448 42.059 0.006 0.000 0.896 341 L HN 0.219 nan 8.230 nan 0.000 0.432 342 A N 0.246 123.057 122.820 -0.015 0.000 1.902 342 A HA -0.216 4.105 4.320 0.000 0.000 0.217 342 A C 2.056 179.634 177.584 -0.010 0.000 1.181 342 A CA 1.937 53.965 52.037 -0.015 0.000 0.623 342 A CB -0.583 18.405 19.000 -0.019 0.000 0.818 342 A HN 0.438 nan 8.150 nan 0.000 0.443 343 N N 0.520 119.214 118.700 -0.010 0.000 2.166 343 N HA -0.108 4.633 4.740 0.000 0.000 0.186 343 N C 1.854 177.361 175.510 -0.004 0.000 1.019 343 N CA 1.577 54.623 53.050 -0.007 0.000 0.856 343 N CB -0.605 37.877 38.487 -0.009 0.000 0.993 343 N HN 0.483 nan 8.380 nan 0.000 0.426 344 A N 0.669 123.489 122.820 -0.000 0.000 1.898 344 A HA -0.061 4.259 4.320 0.000 0.000 0.216 344 A C 2.493 180.080 177.584 0.004 0.000 1.181 344 A CA 1.216 53.256 52.037 0.005 0.000 0.620 344 A CB -0.740 18.268 19.000 0.014 0.000 0.819 344 A HN 0.104 nan 8.150 nan 0.000 0.442 345 V N 0.151 120.066 119.914 0.002 0.000 2.407 345 V HA -0.252 3.868 4.120 0.000 0.000 0.248 345 V C 2.515 178.607 176.094 -0.002 0.000 1.055 345 V CA 2.345 64.645 62.300 -0.001 0.000 1.049 345 V CB -0.614 31.204 31.823 -0.007 0.000 0.662 345 V HN 0.664 nan 8.190 nan 0.000 0.455 346 K N 0.167 120.565 120.400 -0.004 0.000 2.057 346 K HA -0.145 4.175 4.320 0.000 0.000 0.206 346 K C 2.202 178.801 176.600 -0.002 0.000 1.050 346 K CA 1.447 57.731 56.287 -0.004 0.000 0.935 346 K CB -0.294 32.203 32.500 -0.005 0.000 0.715 346 K HN 0.434 nan 8.250 nan 0.000 0.439 347 A N 1.370 124.189 122.820 -0.001 0.000 1.930 347 A HA -0.176 4.144 4.320 0.000 0.000 0.217 347 A C 2.095 179.679 177.584 0.001 0.000 1.175 347 A CA 1.537 53.574 52.037 -0.000 0.000 0.627 347 A CB -0.540 18.460 19.000 0.000 0.000 0.815 347 A HN 0.388 nan 8.150 nan 0.000 0.443 348 R N -0.461 120.041 120.500 0.003 0.000 2.096 348 R HA -0.139 4.201 4.340 0.000 0.000 0.235 348 R C 2.388 178.689 176.300 0.002 0.000 1.127 348 R CA 1.694 57.796 56.100 0.004 0.000 0.968 348 R CB -0.271 30.032 30.300 0.006 0.000 0.861 348 R HN 0.545 nan 8.270 nan 0.000 0.440 349 R N -0.075 120.425 120.500 0.000 0.000 2.073 349 R HA -0.017 4.323 4.340 0.000 0.000 0.229 349 R C 0.561 176.861 176.300 -0.000 0.000 1.120 349 R CA 1.073 57.173 56.100 -0.001 0.000 0.967 349 R CB -0.327 29.971 30.300 -0.002 0.000 0.862 349 R HN 0.406 nan 8.270 nan 0.000 0.436 350 G N 0.000 108.800 108.800 -0.000 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925