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 1km1_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMAHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE S 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.383 62.300 0.139 0.000 1.235 11 V CB 0.000 31.950 31.823 0.211 0.000 1.184 12 M N 5.786 125.433 119.600 0.078 0.000 2.338 12 M HA 0.125 4.606 4.480 0.002 0.000 0.360 12 M C 1.051 177.398 176.300 0.078 0.000 1.547 12 M CA 1.160 56.500 55.300 0.067 0.000 1.001 12 M CB -0.326 32.306 32.600 0.054 0.000 2.008 12 M HN 0.841 nan 8.290 nan 0.000 0.464 13 N N 3.594 122.338 118.700 0.073 0.000 2.778 13 N HA -0.243 4.497 4.740 0.002 0.000 0.249 13 N C -0.467 175.085 175.510 0.069 0.000 1.069 13 N CA 1.499 54.593 53.050 0.074 0.000 0.831 13 N CB -0.998 37.546 38.487 0.095 0.000 1.142 13 N HN 0.929 nan 8.380 nan 0.000 0.573 14 R N -2.372 118.177 120.500 0.082 0.000 3.758 14 R HA -0.209 4.132 4.340 0.002 0.000 0.299 14 R C -0.445 175.895 176.300 0.066 0.000 1.182 14 R CA 1.040 57.191 56.100 0.085 0.000 0.809 14 R CB -1.608 28.730 30.300 0.063 0.000 1.249 14 R HN 0.308 nan 8.270 nan 0.000 0.497 15 L N 0.764 122.029 121.223 0.070 0.000 2.381 15 L HA 0.585 4.926 4.340 0.002 0.000 0.274 15 L C -0.604 176.300 176.870 0.057 0.000 0.988 15 L CA -0.644 54.228 54.840 0.053 0.000 0.824 15 L CB 1.651 43.739 42.059 0.049 0.000 1.263 15 L HN 0.096 nan 8.230 nan 0.000 0.410 16 I N 5.372 125.967 120.570 0.041 0.000 2.378 16 I HA 0.340 4.511 4.170 0.002 0.000 0.291 16 I C -0.790 175.343 176.117 0.026 0.000 0.992 16 I CA -0.872 60.447 61.300 0.033 0.000 1.154 16 I CB 1.898 39.906 38.000 0.013 0.000 1.315 16 I HN 0.496 nan 8.210 nan 0.000 0.448 17 L N 7.012 128.256 121.223 0.034 0.000 2.290 17 L HA 0.583 4.924 4.340 0.002 0.000 0.284 17 L C 0.189 177.089 176.870 0.050 0.000 1.078 17 L CA 0.136 55.005 54.840 0.049 0.000 0.815 17 L CB 1.026 43.116 42.059 0.053 0.000 1.162 17 L HN 0.688 nan 8.230 nan 0.000 0.435 18 A N 6.218 129.088 122.820 0.083 0.000 2.391 18 A HA 0.489 4.810 4.320 0.002 0.000 0.316 18 A C -0.114 177.553 177.584 0.138 0.000 1.381 18 A CA -0.514 51.573 52.037 0.083 0.000 0.998 18 A CB -0.179 18.879 19.000 0.097 0.000 1.147 18 A HN 0.755 nan 8.150 nan 0.000 0.545 19 M N 3.188 122.799 119.600 0.020 0.000 2.664 19 M HA 0.270 4.751 4.480 0.002 0.000 0.332 19 M C -0.740 175.447 176.300 -0.189 0.000 1.354 19 M CA -0.795 54.459 55.300 -0.077 0.000 1.399 19 M CB -0.312 32.267 32.600 -0.036 0.000 1.224 19 M HN 0.508 nan 8.290 nan 0.000 0.479 20 D N 3.758 123.954 120.400 -0.339 0.000 2.424 20 D HA 0.179 4.820 4.640 0.002 0.000 0.220 20 D C 0.097 176.148 176.300 -0.415 0.000 1.150 20 D CA 0.154 53.992 54.000 -0.270 0.000 0.831 20 D CB 0.190 40.979 40.800 -0.017 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.304 121.180 121.223 -0.580 0.000 2.467 21 L HA 0.202 4.543 4.340 0.002 0.000 0.270 21 L C 1.586 178.360 176.870 -0.160 0.000 1.205 21 L CA 0.078 54.701 54.840 -0.362 0.000 0.828 21 L CB 0.779 42.663 42.059 -0.291 0.000 1.101 21 L HN -0.209 nan 8.230 nan 0.000 0.479 22 M N 1.662 121.213 119.600 -0.083 0.000 2.356 22 M HA 0.126 4.607 4.480 0.002 0.000 0.262 22 M C -0.497 175.796 176.300 -0.012 0.000 1.097 22 M CA -0.062 55.215 55.300 -0.038 0.000 0.991 22 M CB -0.082 32.506 32.600 -0.020 0.000 1.450 22 M HN 0.663 nan 8.290 nan 0.000 0.495 23 N N -0.947 117.751 118.700 -0.003 0.000 2.249 23 N HA 0.306 5.047 4.740 0.002 0.000 0.296 23 N C 0.186 175.725 175.510 0.048 0.000 1.051 23 N CA -0.896 52.166 53.050 0.021 0.000 0.815 23 N CB 1.240 39.739 38.487 0.021 0.000 1.487 23 N HN -0.056 nan 8.380 nan 0.000 0.475 24 R N 1.215 121.756 120.500 0.069 0.000 2.103 24 R HA -0.198 4.143 4.340 0.002 0.000 0.242 24 R C 0.252 176.625 176.300 0.121 0.000 1.142 24 R CA 2.083 58.255 56.100 0.119 0.000 0.960 24 R CB -0.274 30.091 30.300 0.108 0.000 0.858 24 R HN 0.705 nan 8.270 nan 0.000 0.439 25 D N 0.373 120.820 120.400 0.078 0.000 2.117 25 D HA -0.145 4.496 4.640 0.002 0.000 0.197 25 D C 1.440 177.782 176.300 0.069 0.000 0.987 25 D CA 1.263 55.303 54.000 0.067 0.000 0.829 25 D CB -0.327 40.501 40.800 0.046 0.000 0.961 25 D HN 0.315 nan 8.370 nan 0.000 0.460 26 D N 0.698 121.134 120.400 0.059 0.000 2.117 26 D HA -0.061 4.580 4.640 0.002 0.000 0.198 26 D C 2.069 178.408 176.300 0.065 0.000 0.982 26 D CA 1.065 55.096 54.000 0.051 0.000 0.828 26 D CB -0.287 40.532 40.800 0.032 0.000 0.967 26 D HN 0.109 nan 8.370 nan 0.000 0.464 27 A N 0.841 123.717 122.820 0.094 0.000 1.902 27 A HA -0.130 4.191 4.320 0.002 0.000 0.217 27 A C 2.396 180.116 177.584 0.225 0.000 1.181 27 A CA 0.955 53.096 52.037 0.174 0.000 0.623 27 A CB -0.792 18.360 19.000 0.255 0.000 0.818 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 L N -1.199 120.141 121.223 0.195 0.000 2.056 28 L HA -0.162 4.179 4.340 0.002 0.000 0.207 28 L C 2.807 179.734 176.870 0.096 0.000 1.078 28 L CA 1.649 56.567 54.840 0.130 0.000 0.749 28 L CB -0.470 41.658 42.059 0.115 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 R N 0.137 120.680 120.500 0.072 0.000 2.070 29 R HA -0.153 4.188 4.340 0.002 0.000 0.233 29 R C 2.222 178.535 176.300 0.021 0.000 1.137 29 R CA 1.848 57.979 56.100 0.051 0.000 0.945 29 R CB -0.276 30.052 30.300 0.048 0.000 0.845 29 R HN 0.134 nan 8.270 nan 0.000 0.430 30 V N 0.676 120.602 119.914 0.021 0.000 2.295 30 V HA -0.230 3.891 4.120 0.002 0.000 0.246 30 V C 2.301 178.356 176.094 -0.065 0.000 1.049 30 V CA 2.343 64.651 62.300 0.013 0.000 1.024 30 V CB -0.650 31.208 31.823 0.058 0.000 0.648 30 V HN 0.504 nan 8.190 nan 0.000 0.447 31 T N 0.390 114.841 114.554 -0.171 0.000 2.746 31 T HA -0.128 4.223 4.350 0.002 0.000 0.267 31 T C 1.907 176.241 174.700 -0.610 0.000 1.039 31 T CA 1.549 63.371 62.100 -0.463 0.000 1.142 31 T CB -0.650 67.733 68.868 -0.808 0.000 0.866 31 T HN 0.624 nan 8.240 nan 0.000 0.444 32 G N 1.172 109.732 108.800 -0.400 0.000 2.422 32 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 32 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 32 G C 1.438 176.321 174.900 -0.029 0.000 1.146 32 G CA 0.495 45.557 45.100 -0.065 0.000 0.769 32 G HN 0.513 nan 8.290 nan 0.000 0.547 33 E N -0.165 120.024 120.200 -0.018 0.000 2.204 33 E HA -0.062 4.289 4.350 0.002 0.000 0.194 33 E C 2.433 179.079 176.600 0.077 0.000 0.989 33 E CA 1.224 57.645 56.400 0.034 0.000 0.824 33 E CB 0.028 29.753 29.700 0.043 0.000 0.756 33 E HN 0.510 nan 8.360 nan 0.000 0.477 34 V N -1.448 118.494 119.914 0.048 0.000 3.578 34 V HA 0.242 4.363 4.120 0.002 0.000 0.290 34 V C 1.728 177.884 176.094 0.103 0.000 1.376 34 V CA -0.083 62.316 62.300 0.165 0.000 1.083 34 V CB 0.402 32.294 31.823 0.115 0.000 0.911 34 V HN -0.042 nan 8.190 nan 0.000 0.433 35 R N 3.138 123.620 120.500 -0.029 0.000 2.159 35 R HA -0.184 4.157 4.340 0.002 0.000 0.237 35 R C 2.088 178.349 176.300 -0.064 0.000 1.131 35 R CA 2.257 58.325 56.100 -0.054 0.000 0.982 35 R CB -0.638 29.642 30.300 -0.034 0.000 0.868 35 R HN 0.856 nan 8.270 nan 0.000 0.453 36 E N -1.446 118.653 120.200 -0.170 0.000 2.418 36 E HA -0.188 4.163 4.350 0.002 0.000 0.197 36 E C 0.754 177.102 176.600 -0.420 0.000 1.026 36 E CA 0.978 57.181 56.400 -0.328 0.000 0.862 36 E CB -0.183 29.226 29.700 -0.484 0.000 0.799 36 E HN 0.563 nan 8.360 nan 0.000 0.518 37 Y N 0.876 121.175 120.300 -0.002 0.000 2.507 37 Y HA 0.305 4.856 4.550 0.001 0.000 0.263 37 Y C 1.151 177.054 175.900 0.005 0.000 1.093 37 Y CA -0.487 57.614 58.100 0.001 0.000 1.285 37 Y CB 0.864 39.323 38.460 -0.002 0.000 1.115 37 Y HN 0.113 nan 8.280 nan 0.000 0.533 38 I N 0.310 120.956 120.570 0.126 0.000 2.686 38 I HA 0.276 4.447 4.170 0.002 0.000 0.295 38 I C -1.043 175.103 176.117 0.048 0.000 1.114 38 I CA -0.629 60.722 61.300 0.084 0.000 1.038 38 I CB 2.485 40.533 38.000 0.080 0.000 1.238 38 I HN 0.167 nan 8.210 nan 0.000 0.420 39 D N 3.362 123.794 120.400 0.053 0.000 2.479 39 D HA 0.168 4.809 4.640 0.002 0.000 0.218 39 D C -0.402 175.936 176.300 0.062 0.000 1.177 39 D CA 0.014 54.045 54.000 0.052 0.000 0.830 39 D CB 0.495 41.323 40.800 0.046 0.000 1.014 39 D HN 0.481 nan 8.370 nan 0.000 0.503 40 T N 0.230 114.820 114.554 0.061 0.000 2.879 40 T HA 0.502 4.853 4.350 0.002 0.000 0.290 40 T C -0.699 174.028 174.700 0.045 0.000 0.993 40 T CA -0.557 61.578 62.100 0.058 0.000 0.975 40 T CB 2.389 71.296 68.868 0.066 0.000 0.981 40 T HN -0.132 nan 8.240 nan 0.000 0.439 41 V N 3.274 123.216 119.914 0.047 0.000 2.555 41 V HA 0.535 4.656 4.120 0.002 0.000 0.302 41 V C -0.017 176.062 176.094 -0.025 0.000 1.038 41 V CA -1.012 61.310 62.300 0.037 0.000 0.887 41 V CB 2.030 33.924 31.823 0.119 0.000 0.991 41 V HN 0.738 nan 8.190 nan 0.000 0.434 42 K N 4.840 125.208 120.400 -0.053 0.000 2.263 42 K HA 0.633 4.954 4.320 0.002 0.000 0.272 42 K C -1.183 175.342 176.600 -0.125 0.000 1.033 42 K CA -0.416 55.803 56.287 -0.113 0.000 0.884 42 K CB 0.804 33.238 32.500 -0.109 0.000 1.107 42 K HN 0.636 nan 8.250 nan 0.000 0.460 43 I N 3.538 123.999 120.570 -0.182 0.000 2.404 43 I HA 0.378 4.549 4.170 0.002 0.000 0.293 43 I C 0.559 176.592 176.117 -0.141 0.000 0.992 43 I CA -0.717 60.470 61.300 -0.189 0.000 1.149 43 I CB 1.979 39.822 38.000 -0.262 0.000 1.315 43 I HN 0.777 nan 8.210 nan 0.000 0.446 44 G N 3.384 112.151 108.800 -0.054 0.000 3.075 44 G HA2 0.317 4.278 3.960 0.002 0.000 0.253 44 G HA3 0.317 4.278 3.960 0.002 0.000 0.253 44 G C 0.105 175.050 174.900 0.075 0.000 1.353 44 G CA -0.270 44.840 45.100 0.017 0.000 1.051 44 G HN 0.589 nan 8.290 nan 0.000 0.553 45 Y N 0.413 120.770 120.300 0.094 0.000 2.274 45 Y HA -0.062 4.488 4.550 0.001 0.000 0.290 45 Y C 0.063 175.933 175.900 -0.049 0.000 1.145 45 Y CA 1.073 59.135 58.100 -0.064 0.000 1.203 45 Y CB -0.553 37.824 38.460 -0.138 0.000 0.984 45 Y HN 0.313 nan 8.280 nan 0.000 0.533 46 P HA -0.228 nan 4.420 nan 0.000 0.216 46 P C 1.571 178.880 177.300 0.014 0.000 1.153 46 P CA 1.337 64.465 63.100 0.046 0.000 0.858 46 P CB 0.015 31.727 31.700 0.020 0.000 0.789 47 L N -1.103 120.116 121.223 -0.007 0.000 2.127 47 L HA -0.034 4.307 4.340 0.002 0.000 0.203 47 L C 2.171 179.038 176.870 -0.005 0.000 1.080 47 L CA 1.581 56.399 54.840 -0.036 0.000 0.768 47 L CB -1.097 40.897 42.059 -0.108 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.083 119.852 119.914 0.035 0.000 2.343 48 V HA -0.271 3.850 4.120 0.002 0.000 0.247 48 V C 2.435 178.555 176.094 0.043 0.000 1.051 48 V CA 1.873 64.212 62.300 0.063 0.000 1.036 48 V CB -0.508 31.403 31.823 0.147 0.000 0.654 48 V HN 0.406 nan 8.190 nan 0.000 0.451 49 L N -0.691 120.557 121.223 0.041 0.000 2.478 49 L HA -0.022 4.319 4.340 0.002 0.000 0.223 49 L C 2.242 179.105 176.870 -0.012 0.000 1.140 49 L CA 0.765 55.597 54.840 -0.013 0.000 0.842 49 L CB -0.303 41.723 42.059 -0.054 0.000 0.953 49 L HN 0.284 nan 8.230 nan 0.000 0.452 50 S N -0.992 114.709 115.700 0.000 0.000 2.475 50 S HA 0.040 4.511 4.470 0.002 0.000 0.224 50 S C 1.493 176.097 174.600 0.006 0.000 1.042 50 S CA 0.432 58.632 58.200 -0.001 0.000 0.935 50 S CB 0.327 63.526 63.200 -0.001 0.000 0.801 50 S HN 0.341 nan 8.310 nan 0.000 0.509 51 E N 0.355 120.562 120.200 0.011 0.000 2.539 51 E HA 0.346 4.697 4.350 0.002 0.000 0.215 51 E C 0.693 177.308 176.600 0.025 0.000 0.965 51 E CA 0.229 56.642 56.400 0.022 0.000 1.019 51 E CB 1.108 30.827 29.700 0.033 0.000 1.059 51 E HN 0.396 nan 8.360 nan 0.000 0.496 52 G N 1.764 110.577 108.800 0.021 0.000 2.675 52 G HA2 -0.205 3.756 3.960 0.002 0.000 0.686 52 G HA3 -0.205 3.756 3.960 0.002 0.000 0.686 52 G C 0.603 175.528 174.900 0.041 0.000 1.215 52 G CA -0.215 44.901 45.100 0.026 0.000 0.777 52 G HN -0.079 nan 8.290 nan 0.000 0.638 53 M N 0.387 120.017 119.600 0.051 0.000 2.358 53 M HA -0.048 4.433 4.480 0.002 0.000 0.264 53 M C 1.851 178.188 176.300 0.062 0.000 1.064 53 M CA 1.682 57.026 55.300 0.075 0.000 1.093 53 M CB -0.886 31.764 32.600 0.082 0.000 1.401 53 M HN 0.623 nan 8.290 nan 0.000 0.440 54 D N 0.319 120.750 120.400 0.053 0.000 2.309 54 D HA -0.108 4.533 4.640 0.002 0.000 0.212 54 D C 1.776 178.119 176.300 0.070 0.000 0.968 54 D CA 0.630 54.663 54.000 0.055 0.000 0.882 54 D CB -0.274 40.554 40.800 0.047 0.000 0.918 54 D HN 0.312 nan 8.370 nan 0.000 0.503 55 I N 0.498 121.107 120.570 0.064 0.000 2.567 55 I HA -0.182 3.989 4.170 0.002 0.000 0.257 55 I C 1.944 178.104 176.117 0.072 0.000 1.184 55 I CA 0.718 62.068 61.300 0.084 0.000 1.451 55 I CB 0.068 38.073 38.000 0.009 0.000 1.089 55 I HN -0.057 nan 8.210 nan 0.000 0.441 56 I N 0.088 120.677 120.570 0.031 0.000 2.202 56 I HA -0.266 3.905 4.170 0.002 0.000 0.242 56 I C 2.554 178.735 176.117 0.107 0.000 1.091 56 I CA 1.336 62.652 61.300 0.027 0.000 1.368 56 I CB -0.607 37.399 38.000 0.010 0.000 1.058 56 I HN 0.238 nan 8.210 nan 0.000 0.410 57 A N 0.104 122.980 122.820 0.093 0.000 1.969 57 A HA -0.241 4.080 4.320 0.002 0.000 0.218 57 A C 2.279 179.924 177.584 0.102 0.000 1.169 57 A CA 1.729 53.818 52.037 0.087 0.000 0.635 57 A CB -0.585 18.452 19.000 0.061 0.000 0.810 57 A HN 0.507 nan 8.150 nan 0.000 0.445 58 E N -1.193 119.086 120.200 0.132 0.000 2.051 58 E HA -0.192 4.159 4.350 0.002 0.000 0.192 58 E C 1.623 178.299 176.600 0.127 0.000 0.991 58 E CA 1.281 57.748 56.400 0.112 0.000 0.799 58 E CB -0.253 29.535 29.700 0.147 0.000 0.748 58 E HN 0.524 nan 8.360 nan 0.000 0.449 59 F N 1.103 121.075 119.950 0.036 0.000 2.102 59 F HA -0.064 4.464 4.527 0.001 0.000 0.298 59 F C 2.665 178.537 175.800 0.120 0.000 1.105 59 F CA 1.508 59.599 58.000 0.151 0.000 1.239 59 F CB -0.505 38.643 39.000 0.248 0.000 0.991 59 F HN -0.018 nan 8.300 nan 0.000 0.474 60 R N 0.460 121.125 120.500 0.275 0.000 2.103 60 R HA -0.194 4.147 4.340 0.002 0.000 0.242 60 R C 2.200 178.544 176.300 0.073 0.000 1.142 60 R CA 1.762 57.960 56.100 0.163 0.000 0.960 60 R CB -0.126 30.242 30.300 0.114 0.000 0.858 60 R HN 0.216 nan 8.270 nan 0.000 0.439 61 K N -0.454 119.955 120.400 0.016 0.000 2.021 61 K HA -0.124 4.197 4.320 0.002 0.000 0.205 61 K C 2.277 178.793 176.600 -0.140 0.000 1.047 61 K CA 1.156 57.416 56.287 -0.045 0.000 0.943 61 K CB -0.153 32.320 32.500 -0.045 0.000 0.725 61 K HN 0.100 nan 8.250 nan 0.000 0.439 62 R N 0.074 120.393 120.500 -0.301 0.000 2.096 62 R HA -0.101 4.240 4.340 0.002 0.000 0.235 62 R C 1.454 177.371 176.300 -0.638 0.000 1.127 62 R CA 1.582 57.331 56.100 -0.584 0.000 0.968 62 R CB 0.007 29.718 30.300 -0.982 0.000 0.861 62 R HN 0.139 nan 8.270 nan 0.000 0.440 63 F N -1.141 118.760 119.950 -0.081 0.000 2.704 63 F HA 0.348 4.876 4.527 0.002 0.000 0.304 63 F C 1.273 177.060 175.800 -0.022 0.000 1.094 63 F CA 0.088 58.048 58.000 -0.067 0.000 1.275 63 F CB 0.899 39.844 39.000 -0.091 0.000 1.073 63 F HN 0.175 nan 8.300 nan 0.000 0.586 64 G N 1.881 110.745 108.800 0.108 0.000 2.323 64 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 64 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 64 G C 0.076 175.038 174.900 0.104 0.000 1.040 64 G CA 0.189 45.337 45.100 0.080 0.000 0.942 64 G HN 0.548 nan 8.290 nan 0.000 0.506 65 C N -1.521 117.869 119.300 0.150 0.000 2.486 65 C HA 0.955 5.416 4.460 0.002 0.000 0.348 65 C C 0.627 175.683 174.990 0.110 0.000 1.203 65 C CA -2.144 56.953 59.018 0.131 0.000 1.911 65 C CB 1.842 29.682 27.740 0.166 0.000 2.340 65 C HN 0.500 nan 8.230 nan 0.000 0.511 66 R N 1.368 121.916 120.500 0.081 0.000 2.490 66 R HA 0.553 4.894 4.340 0.002 0.000 0.278 66 R C -0.426 175.911 176.300 0.061 0.000 1.069 66 R CA -0.542 55.596 56.100 0.062 0.000 1.080 66 R CB 0.696 31.025 30.300 0.048 0.000 1.030 66 R HN 0.710 nan 8.270 nan 0.000 0.491 67 I N 4.739 125.334 120.570 0.042 0.000 2.406 67 I HA 0.379 4.550 4.170 0.002 0.000 0.290 67 I C 0.333 176.416 176.117 -0.056 0.000 0.999 67 I CA -0.720 60.581 61.300 0.002 0.000 1.124 67 I CB 1.459 39.463 38.000 0.007 0.000 1.289 67 I HN 0.403 nan 8.210 nan 0.000 0.441 68 I N 5.010 125.506 120.570 -0.123 0.000 2.339 68 I HA 0.413 4.584 4.170 0.002 0.000 0.290 68 I C 0.517 176.450 176.117 -0.307 0.000 0.994 68 I CA -0.621 60.556 61.300 -0.205 0.000 1.191 68 I CB 1.854 39.674 38.000 -0.300 0.000 1.343 68 I HN 0.630 nan 8.210 nan 0.000 0.458 69 A N 4.651 127.208 122.820 -0.437 0.000 2.310 69 A HA 0.198 4.519 4.320 0.002 0.000 0.300 69 A C -0.158 176.972 177.584 -0.756 0.000 1.269 69 A CA -0.327 51.200 52.037 -0.851 0.000 0.909 69 A CB -0.008 18.153 19.000 -1.397 0.000 1.144 69 A HN 0.671 nan 8.150 nan 0.000 0.540 70 D N 3.065 123.169 120.400 -0.493 0.000 2.522 70 D HA 0.215 4.856 4.640 0.002 0.000 0.218 70 D C 0.029 176.281 176.300 -0.080 0.000 1.149 70 D CA -0.062 53.790 54.000 -0.247 0.000 0.981 70 D CB -0.550 40.159 40.800 -0.151 0.000 1.041 70 D HN 0.548 nan 8.370 nan 0.000 0.518 71 F N 1.467 121.197 119.950 -0.367 0.000 2.695 71 F HA 0.079 4.606 4.527 0.001 0.000 0.303 71 F C 1.087 176.846 175.800 -0.069 0.000 1.091 71 F CA -0.846 56.870 58.000 -0.474 0.000 1.300 71 F CB 0.388 39.124 39.000 -0.440 0.000 1.071 71 F HN -0.012 nan 8.300 nan 0.000 0.578 72 K N 1.223 121.681 120.400 0.096 0.000 3.311 72 K HA -0.190 4.130 4.320 0.002 0.000 0.270 72 K C -0.334 176.393 176.600 0.211 0.000 0.927 72 K CA 0.077 56.410 56.287 0.076 0.000 0.706 72 K CB -2.227 30.378 32.500 0.175 0.000 1.418 72 K HN 0.078 nan 8.250 nan 0.000 0.459 73 V N 0.250 120.251 119.914 0.145 0.000 2.584 73 V HA 0.091 4.212 4.120 0.002 0.000 0.303 73 V C 1.238 177.377 176.094 0.076 0.000 1.035 73 V CA 1.125 63.500 62.300 0.125 0.000 1.172 73 V CB 0.874 32.745 31.823 0.079 0.000 0.896 73 V HN 0.534 nan 8.190 nan 0.000 0.486 74 A N 3.838 126.677 122.820 0.031 0.000 3.339 74 A HA 0.437 4.758 4.320 0.002 0.000 0.219 74 A C -0.255 177.265 177.584 -0.106 0.000 0.974 74 A CA -0.439 51.524 52.037 -0.124 0.000 1.050 74 A CB 0.062 18.957 19.000 -0.175 0.000 1.271 74 A HN 0.731 nan 8.150 nan 0.000 0.565 75 D N -0.007 120.355 120.400 -0.063 0.000 2.689 75 D HA 0.542 5.183 4.640 0.002 0.000 0.255 75 D C 0.440 176.714 176.300 -0.044 0.000 1.113 75 D CA -0.344 53.631 54.000 -0.042 0.000 1.115 75 D CB 1.588 42.377 40.800 -0.018 0.000 1.334 75 D HN 0.472 nan 8.370 nan 0.000 0.621 76 I N -1.855 118.699 120.570 -0.027 0.000 3.004 76 I HA 0.238 4.409 4.170 0.002 0.000 0.287 76 I C -1.813 174.295 176.117 -0.014 0.000 1.144 76 I CA -1.387 59.901 61.300 -0.020 0.000 1.353 76 I CB 0.366 38.358 38.000 -0.013 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.181 nan 4.420 nan 0.000 0.214 77 P C 1.143 178.445 177.300 0.003 0.000 1.163 77 P CA 1.715 64.815 63.100 -0.001 0.000 0.889 77 P CB 0.105 31.806 31.700 0.001 0.000 0.790 78 E N -1.338 118.863 120.200 0.002 0.000 2.118 78 E HA -0.133 4.218 4.350 0.002 0.000 0.195 78 E C 1.983 178.586 176.600 0.004 0.000 0.992 78 E CA 1.691 58.094 56.400 0.005 0.000 0.804 78 E CB -1.208 28.493 29.700 0.002 0.000 0.741 78 E HN 0.241 nan 8.360 nan 0.000 0.458 79 T N 0.552 115.106 114.554 -0.000 0.000 2.896 79 T HA -0.047 4.304 4.350 0.002 0.000 0.263 79 T C 1.473 176.176 174.700 0.004 0.000 1.050 79 T CA 0.958 63.058 62.100 -0.001 0.000 1.140 79 T CB -0.223 68.641 68.868 -0.008 0.000 0.877 79 T HN 0.069 nan 8.240 nan 0.000 0.457 80 N N 1.304 120.007 118.700 0.005 0.000 2.104 80 N HA -0.108 4.633 4.740 0.002 0.000 0.190 80 N C 1.798 177.318 175.510 0.016 0.000 1.024 80 N CA 1.111 54.167 53.050 0.010 0.000 0.853 80 N CB -0.309 38.182 38.487 0.006 0.000 1.008 80 N HN 0.592 nan 8.380 nan 0.000 0.424 81 E N 0.933 121.145 120.200 0.020 0.000 2.085 81 E HA -0.182 4.169 4.350 0.002 0.000 0.194 81 E C 1.446 178.063 176.600 0.028 0.000 0.994 81 E CA 1.178 57.597 56.400 0.031 0.000 0.801 81 E CB 0.097 29.816 29.700 0.031 0.000 0.743 81 E HN 0.301 nan 8.360 nan 0.000 0.453 82 K N 0.165 120.576 120.400 0.019 0.000 2.057 82 K HA -0.110 4.211 4.320 0.002 0.000 0.207 82 K C 2.244 178.851 176.600 0.012 0.000 1.049 82 K CA 1.457 57.754 56.287 0.017 0.000 0.931 82 K CB -0.130 32.376 32.500 0.010 0.000 0.714 82 K HN 0.244 nan 8.250 nan 0.000 0.440 83 I N 0.766 121.342 120.570 0.011 0.000 2.226 83 I HA -0.345 3.826 4.170 0.002 0.000 0.245 83 I C 2.409 178.509 176.117 -0.028 0.000 1.100 83 I CA 0.942 62.254 61.300 0.021 0.000 1.374 83 I CB -0.373 37.657 38.000 0.051 0.000 1.057 83 I HN 0.253 nan 8.210 nan 0.000 0.413 84 C N 0.201 119.456 119.300 -0.076 0.000 2.429 84 C HA -0.143 4.318 4.460 0.002 0.000 0.277 84 C C 2.965 177.810 174.990 -0.242 0.000 1.262 84 C CA 0.763 59.620 59.018 -0.268 0.000 1.733 84 C CB -1.155 26.522 27.740 -0.106 0.000 2.010 84 C HN 0.446 nan 8.230 nan 0.000 0.483 85 R N 1.009 121.504 120.500 -0.008 0.000 2.081 85 R HA -0.122 4.219 4.340 0.002 0.000 0.235 85 R C 2.230 178.559 176.300 0.048 0.000 1.131 85 R CA 1.711 57.860 56.100 0.081 0.000 0.960 85 R CB -0.376 29.971 30.300 0.080 0.000 0.856 85 R HN 0.494 nan 8.270 nan 0.000 0.436 86 A N -0.341 122.489 122.820 0.016 0.000 1.972 86 A HA -0.111 4.210 4.320 0.002 0.000 0.219 86 A C 2.090 179.693 177.584 0.031 0.000 1.169 86 A CA 1.896 53.953 52.037 0.034 0.000 0.635 86 A CB -0.614 18.409 19.000 0.037 0.000 0.810 86 A HN 0.425 nan 8.150 nan 0.000 0.446 87 T N -0.534 113.991 114.554 -0.049 0.000 2.812 87 T HA -0.038 4.313 4.350 0.002 0.000 0.264 87 T C 1.449 176.085 174.700 -0.106 0.000 1.042 87 T CA 1.401 63.441 62.100 -0.102 0.000 1.140 87 T CB -0.371 68.330 68.868 -0.279 0.000 0.870 87 T HN 0.402 nan 8.240 nan 0.000 0.445 88 F N 1.652 121.617 119.950 0.025 0.000 2.259 88 F HA 0.177 4.705 4.527 0.000 0.000 0.298 88 F C 2.257 178.067 175.800 0.016 0.000 1.088 88 F CA 0.195 58.199 58.000 0.007 0.000 1.358 88 F CB -0.552 38.451 39.000 0.006 0.000 1.040 88 F HN 0.077 nan 8.300 nan 0.000 0.505 89 K N 0.778 121.289 120.400 0.185 0.000 2.152 89 K HA -0.118 4.203 4.320 0.002 0.000 0.206 89 K C 1.997 178.654 176.600 0.094 0.000 1.048 89 K CA 1.222 57.579 56.287 0.118 0.000 0.933 89 K CB -0.237 32.314 32.500 0.086 0.000 0.721 89 K HN 0.172 nan 8.250 nan 0.000 0.447 90 A N -0.054 122.820 122.820 0.089 0.000 2.235 90 A HA 0.158 4.478 4.320 0.002 0.000 0.208 90 A C 1.388 179.017 177.584 0.074 0.000 1.172 90 A CA 0.972 53.054 52.037 0.075 0.000 0.786 90 A CB -0.423 18.623 19.000 0.077 0.000 0.804 90 A HN 0.616 nan 8.150 nan 0.000 0.479 91 G N -2.414 106.444 108.800 0.096 0.000 2.179 91 G HA2 0.141 4.101 3.960 0.002 0.000 0.220 91 G HA3 0.141 4.101 3.960 0.002 0.000 0.220 91 G C 0.410 175.367 174.900 0.095 0.000 0.990 91 G CA 0.129 45.282 45.100 0.089 0.000 0.646 91 G HN 1.539 nan 8.290 nan 0.000 0.517 92 A N 0.287 123.172 122.820 0.108 0.000 2.462 92 A HA 0.527 4.848 4.320 0.002 0.000 0.243 92 A C 1.161 178.856 177.584 0.186 0.000 1.076 92 A CA 0.854 52.941 52.037 0.084 0.000 0.773 92 A CB 0.290 19.265 19.000 -0.042 0.000 1.010 92 A HN 0.240 nan 8.150 nan 0.000 0.493 93 D N 0.507 120.972 120.400 0.108 0.000 2.249 93 D HA 0.267 4.908 4.640 0.002 0.000 0.205 93 D C 0.675 177.064 176.300 0.148 0.000 0.962 93 D CA 1.676 55.729 54.000 0.090 0.000 0.860 93 D CB 0.316 41.149 40.800 0.055 0.000 0.955 93 D HN 0.701 nan 8.370 nan 0.000 0.505 94 A N 0.212 123.159 122.820 0.212 0.000 2.609 94 A HA 0.663 4.984 4.320 0.002 0.000 0.291 94 A C -1.592 176.101 177.584 0.181 0.000 1.096 94 A CA -0.589 51.632 52.037 0.307 0.000 0.684 94 A CB 1.892 21.112 19.000 0.366 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.706 121.395 120.570 0.199 0.000 2.647 95 I HA 0.583 4.754 4.170 0.002 0.000 0.295 95 I C -1.406 174.726 176.117 0.025 0.000 1.078 95 I CA -1.146 60.114 61.300 -0.067 0.000 1.048 95 I CB 1.605 39.472 38.000 -0.220 0.000 1.239 95 I HN 0.617 nan 8.210 nan 0.000 0.421 96 I N 7.252 127.774 120.570 -0.079 0.000 2.331 96 I HA 0.375 4.546 4.170 0.002 0.000 0.292 96 I C -0.728 175.379 176.117 -0.017 0.000 0.998 96 I CA -0.622 60.668 61.300 -0.016 0.000 1.267 96 I CB 1.511 39.455 38.000 -0.093 0.000 1.386 96 I HN 0.190 nan 8.210 nan 0.000 0.476 97 V N 5.440 125.359 119.914 0.008 0.000 2.604 97 V HA 0.334 4.455 4.120 0.002 0.000 0.305 97 V C -0.013 176.079 176.094 -0.002 0.000 1.043 97 V CA -0.856 61.448 62.300 0.007 0.000 0.888 97 V CB 1.821 33.659 31.823 0.024 0.000 0.995 97 V HN 0.560 nan 8.190 nan 0.000 0.429 98 H N 2.310 121.370 119.070 -0.017 0.000 2.652 98 H HA 0.231 4.788 4.556 0.001 0.000 0.349 98 H C 1.021 176.294 175.328 -0.092 0.000 1.099 98 H CA 0.872 56.899 56.048 -0.036 0.000 1.417 98 H CB 1.926 31.544 29.762 -0.239 0.000 1.457 98 H HN 0.852 nan 8.280 nan 0.000 0.568 99 G N 2.913 111.830 108.800 0.194 0.000 2.887 99 G HA2 -0.140 3.820 3.960 0.002 0.000 0.211 99 G HA3 -0.140 3.820 3.960 0.002 0.000 0.211 99 G C 1.376 176.345 174.900 0.115 0.000 1.152 99 G CA -0.078 45.094 45.100 0.120 0.000 0.769 99 G HN 0.617 nan 8.290 nan 0.000 0.541 100 F N 1.895 121.919 119.950 0.124 0.000 2.216 100 F HA 0.121 4.649 4.527 0.002 0.000 0.300 100 F C -0.382 175.432 175.800 0.024 0.000 1.085 100 F CA 0.209 58.241 58.000 0.054 0.000 1.326 100 F CB -1.576 37.431 39.000 0.012 0.000 1.027 100 F HN 0.012 nan 8.300 nan 0.000 0.497 101 P HA 0.216 nan 4.420 nan 0.000 0.239 101 P C 0.408 177.679 177.300 -0.048 0.000 1.184 101 P CA 1.298 64.288 63.100 -0.184 0.000 0.760 101 P CB -0.177 31.329 31.700 -0.324 0.000 0.884 102 G N -1.427 107.367 108.800 -0.010 0.000 2.555 102 G HA2 0.073 4.034 3.960 0.002 0.000 0.686 102 G HA3 0.073 4.034 3.960 0.002 0.000 0.686 102 G C 0.688 175.595 174.900 0.011 0.000 1.275 102 G CA -0.469 44.641 45.100 0.016 0.000 0.871 102 G HN 0.074 nan 8.290 nan 0.000 0.603 103 A N -0.317 122.516 122.820 0.021 0.000 1.930 103 A HA 0.103 4.424 4.320 0.002 0.000 0.217 103 A C 2.146 179.737 177.584 0.012 0.000 1.175 103 A CA 2.537 54.587 52.037 0.021 0.000 0.627 103 A CB -0.553 18.462 19.000 0.026 0.000 0.815 103 A HN 1.362 nan 8.150 nan 0.000 0.443 104 D N -0.087 120.318 120.400 0.008 0.000 2.144 104 D HA -0.096 4.545 4.640 0.002 0.000 0.200 104 D C 1.805 178.105 176.300 0.001 0.000 0.978 104 D CA 1.632 55.635 54.000 0.006 0.000 0.833 104 D CB -0.909 39.894 40.800 0.005 0.000 0.961 104 D HN 0.296 nan 8.370 nan 0.000 0.470 105 S N -0.213 115.482 115.700 -0.009 0.000 2.383 105 S HA -0.063 4.408 4.470 0.002 0.000 0.227 105 S C 2.229 176.824 174.600 -0.008 0.000 1.026 105 S CA 0.816 59.005 58.200 -0.017 0.000 0.981 105 S CB -0.215 62.957 63.200 -0.047 0.000 0.818 105 S HN 0.195 nan 8.310 nan 0.000 0.472 106 V N 1.967 121.878 119.914 -0.004 0.000 2.379 106 V HA -0.092 4.029 4.120 0.002 0.000 0.245 106 V C 2.481 178.582 176.094 0.011 0.000 1.044 106 V CA 1.646 63.949 62.300 0.004 0.000 1.036 106 V CB -0.593 31.235 31.823 0.009 0.000 0.664 106 V HN 0.278 nan 8.190 nan 0.000 0.453 107 R N 1.493 122.000 120.500 0.011 0.000 2.096 107 R HA -0.091 4.250 4.340 0.002 0.000 0.235 107 R C 2.086 178.398 176.300 0.020 0.000 1.127 107 R CA 1.888 57.996 56.100 0.014 0.000 0.968 107 R CB -0.988 29.320 30.300 0.013 0.000 0.861 107 R HN 0.433 nan 8.270 nan 0.000 0.440 108 A N -0.403 122.429 122.820 0.020 0.000 1.933 108 A HA -0.162 4.159 4.320 0.002 0.000 0.218 108 A C 2.496 180.107 177.584 0.044 0.000 1.175 108 A CA 1.631 53.684 52.037 0.027 0.000 0.628 108 A CB -1.004 18.008 19.000 0.019 0.000 0.814 108 A HN 0.547 nan 8.150 nan 0.000 0.444 109 C N -0.901 118.427 119.300 0.046 0.000 2.446 109 C HA 0.024 4.484 4.460 0.002 0.000 0.277 109 C C 2.600 177.652 174.990 0.103 0.000 1.275 109 C CA 0.807 59.872 59.018 0.078 0.000 1.727 109 C CB -1.493 26.284 27.740 0.062 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.356 122.614 121.223 0.057 0.000 2.083 110 L HA -0.154 4.186 4.340 0.002 0.000 0.209 110 L C 2.356 179.248 176.870 0.036 0.000 1.083 110 L CA 1.328 56.190 54.840 0.037 0.000 0.752 110 L CB -0.727 41.337 42.059 0.009 0.000 0.899 110 L HN 0.409 nan 8.230 nan 0.000 0.433 111 N N -0.282 118.441 118.700 0.039 0.000 2.120 111 N HA -0.140 4.601 4.740 0.002 0.000 0.188 111 N C 1.861 177.400 175.510 0.048 0.000 1.024 111 N CA 1.240 54.309 53.050 0.032 0.000 0.852 111 N CB -0.422 38.083 38.487 0.029 0.000 1.003 111 N HN 0.127 nan 8.380 nan 0.000 0.424 112 V N 1.417 121.386 119.914 0.092 0.000 2.427 112 V HA -0.116 4.005 4.120 0.002 0.000 0.248 112 V C 2.396 178.564 176.094 0.124 0.000 1.051 112 V CA 1.585 63.969 62.300 0.141 0.000 1.048 112 V CB -0.931 31.022 31.823 0.217 0.000 0.666 112 V HN 0.270 nan 8.190 nan 0.000 0.456 113 A N -0.244 122.649 122.820 0.121 0.000 1.933 113 A HA -0.278 4.043 4.320 0.002 0.000 0.218 113 A C 2.282 179.772 177.584 -0.157 0.000 1.175 113 A CA 2.032 53.994 52.037 -0.125 0.000 0.628 113 A CB -0.472 18.508 19.000 -0.034 0.000 0.814 113 A HN 0.631 nan 8.150 nan 0.000 0.444 114 E N -0.315 119.847 120.200 -0.064 0.000 2.077 114 E HA -0.246 4.105 4.350 0.002 0.000 0.193 114 E C 2.031 178.594 176.600 -0.062 0.000 0.989 114 E CA 1.308 57.670 56.400 -0.063 0.000 0.800 114 E CB -0.183 29.498 29.700 -0.031 0.000 0.746 114 E HN 0.755 nan 8.360 nan 0.000 0.452 115 E N -0.256 119.922 120.200 -0.036 0.000 2.153 115 E HA -0.175 4.176 4.350 0.002 0.000 0.194 115 E C 1.619 178.191 176.600 -0.047 0.000 0.988 115 E CA 1.176 57.562 56.400 -0.024 0.000 0.811 115 E CB 0.053 29.758 29.700 0.010 0.000 0.746 115 E HN 0.350 nan 8.360 nan 0.000 0.466 116 M N -0.880 118.663 119.600 -0.095 0.000 2.371 116 M HA 0.222 4.703 4.480 0.002 0.000 0.246 116 M C 0.854 177.029 176.300 -0.209 0.000 1.103 116 M CA 0.508 55.727 55.300 -0.135 0.000 1.010 116 M CB 1.341 33.866 32.600 -0.124 0.000 1.457 116 M HN 0.226 nan 8.290 nan 0.000 0.486 117 G N 2.220 110.900 108.800 -0.200 0.000 2.246 117 G HA2 -0.208 3.753 3.960 0.002 0.000 0.273 117 G HA3 -0.208 3.753 3.960 0.002 0.000 0.273 117 G C -0.097 174.645 174.900 -0.263 0.000 1.055 117 G CA 0.025 45.014 45.100 -0.184 0.000 0.851 117 G HN 0.355 nan 8.290 nan 0.000 0.500 118 R N -0.602 119.644 120.500 -0.422 0.000 3.029 118 R HA 0.770 5.111 4.340 0.002 0.000 0.239 118 R C 0.041 176.150 176.300 -0.318 0.000 1.351 118 R CA -0.750 55.038 56.100 -0.519 0.000 1.052 118 R CB 0.726 30.237 30.300 -1.314 0.000 1.354 118 R HN 0.436 nan 8.270 nan 0.000 0.499 119 E N -0.010 120.095 120.200 -0.159 0.000 2.312 119 E HA 0.489 4.840 4.350 0.002 0.000 0.267 119 E C -1.051 175.635 176.600 0.143 0.000 0.894 119 E CA -0.951 55.434 56.400 -0.025 0.000 0.773 119 E CB 2.839 32.525 29.700 -0.022 0.000 1.241 119 E HN 0.032 nan 8.360 nan 0.000 0.432 120 V N 2.561 122.510 119.914 0.058 0.000 2.459 120 V HA 0.374 4.495 4.120 0.002 0.000 0.295 120 V C -1.056 175.025 176.094 -0.021 0.000 1.029 120 V CA -0.605 61.757 62.300 0.104 0.000 0.874 120 V CB 0.781 32.632 31.823 0.047 0.000 0.985 120 V HN 0.510 nan 8.190 nan 0.000 0.438 121 F N 4.660 124.586 119.950 -0.039 0.000 2.427 121 F HA 0.568 5.095 4.527 0.001 0.000 0.346 121 F C -0.107 175.629 175.800 -0.106 0.000 1.120 121 F CA -0.631 57.325 58.000 -0.074 0.000 1.033 121 F CB 1.715 40.703 39.000 -0.020 0.000 1.126 121 F HN 0.299 nan 8.300 nan 0.000 0.462 122 L N 5.681 126.856 121.223 -0.079 0.000 2.264 122 L HA 0.490 4.831 4.340 0.002 0.000 0.289 122 L C -1.006 175.920 176.870 0.093 0.000 1.044 122 L CA -0.639 54.181 54.840 -0.034 0.000 0.807 122 L CB 0.797 42.770 42.059 -0.144 0.000 1.192 122 L HN 0.521 nan 8.230 nan 0.000 0.425 123 L N 5.036 126.311 121.223 0.087 0.000 2.315 123 L HA 0.364 4.705 4.340 0.002 0.000 0.283 123 L C 1.132 178.115 176.870 0.189 0.000 1.089 123 L CA 0.885 55.786 54.840 0.101 0.000 0.833 123 L CB 0.944 42.968 42.059 -0.059 0.000 1.170 123 L HN 0.924 nan 8.230 nan 0.000 0.442 124 T N 0.874 115.551 114.554 0.204 0.000 3.004 124 T HA 0.207 4.558 4.350 0.002 0.000 0.243 124 T C 0.500 175.309 174.700 0.182 0.000 1.020 124 T CA 0.193 62.416 62.100 0.205 0.000 1.145 124 T CB -0.009 68.969 68.868 0.183 0.000 0.876 124 T HN 0.579 nan 8.240 nan 0.000 0.449 125 E N -0.166 120.124 120.200 0.149 0.000 2.308 125 E HA 0.540 4.891 4.350 0.002 0.000 0.275 125 E C -1.369 175.308 176.600 0.129 0.000 0.890 125 E CA -0.749 55.724 56.400 0.121 0.000 0.754 125 E CB 2.051 31.787 29.700 0.061 0.000 1.207 125 E HN 0.269 nan 8.360 nan 0.000 0.426 126 M N 2.105 121.795 119.600 0.151 0.000 2.368 126 M HA 0.434 4.915 4.480 0.002 0.000 0.311 126 M C 0.682 177.061 176.300 0.132 0.000 1.168 126 M CA -0.232 55.188 55.300 0.201 0.000 1.044 126 M CB 1.542 34.372 32.600 0.385 0.000 1.506 126 M HN 0.748 nan 8.290 nan 0.000 0.475 127 A N -0.243 122.685 122.820 0.180 0.000 2.132 127 A HA 0.030 4.351 4.320 0.002 0.000 0.213 127 A C 0.700 178.343 177.584 0.099 0.000 1.154 127 A CA 0.340 52.441 52.037 0.107 0.000 0.753 127 A CB -0.572 18.483 19.000 0.092 0.000 0.826 127 A HN 0.850 nan 8.150 nan 0.000 0.469 128 H N -1.596 117.489 119.070 0.026 0.000 2.603 128 H HA 0.318 4.875 4.556 0.002 0.000 0.370 128 H C -2.241 173.090 175.328 0.005 0.000 1.225 128 H CA -1.810 54.249 56.048 0.017 0.000 1.410 128 H CB -0.261 29.517 29.762 0.028 0.000 1.495 128 H HN -0.106 nan 8.280 nan 0.000 0.602 129 P HA -0.102 nan 4.420 nan 0.000 0.216 129 P C 1.720 178.872 177.300 -0.246 0.000 1.153 129 P CA 2.349 65.367 63.100 -0.137 0.000 0.858 129 P CB -0.396 31.282 31.700 -0.037 0.000 0.789 130 G N -0.159 108.487 108.800 -0.257 0.000 2.498 130 G HA2 -0.212 3.749 3.960 0.002 0.000 0.219 130 G HA3 -0.212 3.749 3.960 0.002 0.000 0.219 130 G C 1.552 176.243 174.900 -0.349 0.000 1.119 130 G CA 0.698 45.679 45.100 -0.197 0.000 0.766 130 G HN 0.341 nan 8.290 nan 0.000 0.552 131 A N 0.740 123.129 122.820 -0.720 0.000 2.070 131 A HA 0.005 4.326 4.320 0.002 0.000 0.220 131 A C 2.064 179.517 177.584 -0.219 0.000 1.159 131 A CA 1.582 53.383 52.037 -0.393 0.000 0.656 131 A CB -0.247 18.533 19.000 -0.367 0.000 0.800 131 A HN 0.486 nan 8.150 nan 0.000 0.453 132 E N -0.754 119.305 120.200 -0.234 0.000 2.274 132 E HA -0.086 4.265 4.350 0.002 0.000 0.194 132 E C 1.855 178.308 176.600 -0.244 0.000 0.996 132 E CA 0.761 57.048 56.400 -0.188 0.000 0.840 132 E CB -0.200 29.403 29.700 -0.162 0.000 0.772 132 E HN 0.693 nan 8.360 nan 0.000 0.491 133 M N -0.756 118.634 119.600 -0.350 0.000 2.099 133 M HA -0.095 4.386 4.480 0.002 0.000 0.262 133 M C 1.155 176.923 176.300 -0.888 0.000 1.067 133 M CA 1.817 56.711 55.300 -0.676 0.000 1.124 133 M CB 0.060 32.139 32.600 -0.868 0.000 1.353 133 M HN 0.130 nan 8.290 nan 0.000 0.410 134 F N -2.141 117.758 119.950 -0.084 0.000 2.671 134 F HA 0.241 4.769 4.527 0.002 0.000 0.303 134 F C 1.807 177.558 175.800 -0.081 0.000 0.935 134 F CA -0.320 57.628 58.000 -0.086 0.000 1.136 134 F CB -0.004 38.923 39.000 -0.123 0.000 0.929 134 F HN -0.129 nan 8.300 nan 0.000 0.659 135 I N 0.645 121.259 120.570 0.074 0.000 2.202 135 I HA -0.278 3.893 4.170 0.002 0.000 0.242 135 I C 2.571 178.715 176.117 0.044 0.000 1.091 135 I CA 1.541 62.873 61.300 0.053 0.000 1.368 135 I CB -0.396 37.639 38.000 0.058 0.000 1.058 135 I HN 0.237 nan 8.210 nan 0.000 0.410 136 Q N 1.016 120.814 119.800 -0.003 0.000 2.112 136 Q HA -0.216 4.124 4.340 0.002 0.000 0.206 136 Q C 2.172 178.173 176.000 0.001 0.000 0.987 136 Q CA 2.086 57.881 55.803 -0.012 0.000 0.858 136 Q CB -0.355 28.352 28.738 -0.052 0.000 0.905 136 Q HN 0.576 nan 8.270 nan 0.000 0.420 137 G N -0.685 108.116 108.800 0.002 0.000 2.509 137 G HA2 -0.090 3.870 3.960 0.002 0.000 0.218 137 G HA3 -0.090 3.870 3.960 0.002 0.000 0.218 137 G C 1.113 176.035 174.900 0.037 0.000 1.124 137 G CA 0.688 45.795 45.100 0.013 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N 0.025 122.879 122.820 0.057 0.000 2.288 138 A HA 0.701 5.022 4.320 0.002 0.000 0.216 138 A C 2.463 180.096 177.584 0.080 0.000 1.199 138 A CA 1.190 53.273 52.037 0.075 0.000 0.891 138 A CB -0.102 18.959 19.000 0.102 0.000 0.923 138 A HN 0.471 nan 8.150 nan 0.000 0.500 139 A N 1.000 123.862 122.820 0.070 0.000 1.892 139 A HA -0.243 4.078 4.320 0.002 0.000 0.218 139 A C 1.697 179.315 177.584 0.056 0.000 1.188 139 A CA 2.128 54.209 52.037 0.074 0.000 0.631 139 A CB -0.554 18.477 19.000 0.052 0.000 0.822 139 A HN 0.411 nan 8.150 nan 0.000 0.447 140 D N -0.929 119.489 120.400 0.030 0.000 2.117 140 D HA -0.142 4.498 4.640 0.002 0.000 0.197 140 D C 1.909 178.226 176.300 0.030 0.000 0.987 140 D CA 1.505 55.513 54.000 0.014 0.000 0.829 140 D CB -0.365 40.435 40.800 0.000 0.000 0.961 140 D HN 0.742 nan 8.370 nan 0.000 0.460 141 E N 0.078 120.304 120.200 0.043 0.000 2.106 141 E HA -0.103 4.248 4.350 0.002 0.000 0.192 141 E C 2.224 178.867 176.600 0.072 0.000 0.984 141 E CA 0.413 56.843 56.400 0.051 0.000 0.806 141 E CB -0.014 29.716 29.700 0.051 0.000 0.750 141 E HN 0.232 nan 8.360 nan 0.000 0.458 142 I N 0.763 121.390 120.570 0.094 0.000 2.226 142 I HA -0.244 3.927 4.170 0.002 0.000 0.245 142 I C 2.496 178.697 176.117 0.140 0.000 1.100 142 I CA 0.965 62.340 61.300 0.126 0.000 1.374 142 I CB -0.249 37.848 38.000 0.162 0.000 1.057 142 I HN 0.174 nan 8.210 nan 0.000 0.413 143 A N 0.661 123.550 122.820 0.115 0.000 1.898 143 A HA -0.239 4.081 4.320 0.002 0.000 0.216 143 A C 2.349 179.986 177.584 0.088 0.000 1.181 143 A CA 1.757 53.858 52.037 0.106 0.000 0.620 143 A CB -0.539 18.452 19.000 -0.016 0.000 0.819 143 A HN 0.301 nan 8.150 nan 0.000 0.442 144 R N -0.644 119.888 120.500 0.054 0.000 2.096 144 R HA -0.060 4.280 4.340 0.002 0.000 0.235 144 R C 2.181 178.524 176.300 0.072 0.000 1.127 144 R CA 1.757 57.885 56.100 0.045 0.000 0.968 144 R CB -0.418 29.900 30.300 0.030 0.000 0.861 144 R HN 0.614 nan 8.270 nan 0.000 0.440 145 M N -0.602 119.048 119.600 0.084 0.000 2.117 145 M HA -0.070 4.410 4.480 0.002 0.000 0.262 145 M C 1.922 178.283 176.300 0.102 0.000 1.065 145 M CA 2.256 57.605 55.300 0.081 0.000 1.114 145 M CB -0.424 32.224 32.600 0.080 0.000 1.361 145 M HN 0.321 nan 8.290 nan 0.000 0.408 146 G N -0.148 108.748 108.800 0.159 0.000 2.446 146 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 146 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 146 G C 1.332 176.354 174.900 0.204 0.000 1.168 146 G CA 1.140 46.360 45.100 0.200 0.000 0.771 146 G HN 0.407 nan 8.290 nan 0.000 0.551 147 V N 1.464 121.505 119.914 0.212 0.000 2.343 147 V HA -0.159 3.962 4.120 0.002 0.000 0.247 147 V C 2.516 178.663 176.094 0.089 0.000 1.051 147 V CA 2.198 64.588 62.300 0.149 0.000 1.036 147 V CB -0.403 31.467 31.823 0.077 0.000 0.654 147 V HN 0.293 nan 8.190 nan 0.000 0.451 148 D N -0.047 120.396 120.400 0.072 0.000 2.219 148 D HA -0.070 4.571 4.640 0.002 0.000 0.205 148 D C 1.901 178.226 176.300 0.042 0.000 0.970 148 D CA 1.025 55.054 54.000 0.048 0.000 0.851 148 D CB -0.093 40.732 40.800 0.042 0.000 0.943 148 D HN 0.368 nan 8.370 nan 0.000 0.488 149 L N -0.780 120.471 121.223 0.046 0.000 2.558 149 L HA 0.187 4.527 4.340 0.002 0.000 0.225 149 L C 1.433 178.315 176.870 0.020 0.000 1.128 149 L CA 0.417 55.275 54.840 0.029 0.000 0.868 149 L CB 0.044 42.118 42.059 0.025 0.000 1.006 149 L HN 0.117 nan 8.230 nan 0.000 0.454 150 G N 0.109 108.929 108.800 0.034 0.000 2.141 150 G HA2 -0.235 3.726 3.960 0.002 0.000 0.231 150 G HA3 -0.235 3.726 3.960 0.002 0.000 0.231 150 G C 0.230 175.131 174.900 0.002 0.000 0.984 150 G CA -0.057 45.056 45.100 0.022 0.000 0.660 150 G HN 0.069 nan 8.290 nan 0.000 0.525 151 V N 0.901 120.809 119.914 -0.009 0.000 2.655 151 V HA 0.309 4.430 4.120 0.002 0.000 0.300 151 V C 1.229 177.269 176.094 -0.090 0.000 1.044 151 V CA 0.639 62.857 62.300 -0.138 0.000 1.095 151 V CB 1.467 33.115 31.823 -0.292 0.000 0.952 151 V HN 0.248 nan 8.190 nan 0.000 0.485 152 K N 2.448 122.747 120.400 -0.168 0.000 2.402 152 K HA 0.297 4.618 4.320 0.002 0.000 0.204 152 K C -0.106 176.450 176.600 -0.073 0.000 1.056 152 K CA 0.028 56.305 56.287 -0.018 0.000 1.069 152 K CB 0.430 32.912 32.500 -0.029 0.000 0.888 152 K HN 0.578 nan 8.250 nan 0.000 0.546 153 N N 0.610 119.044 118.700 -0.444 0.000 2.346 153 N HA 0.307 5.048 4.740 0.002 0.000 0.289 153 N C -1.163 173.978 175.510 -0.616 0.000 1.027 153 N CA -0.352 52.361 53.050 -0.562 0.000 0.864 153 N CB 1.537 39.209 38.487 -1.359 0.000 1.370 153 N HN -0.134 nan 8.380 nan 0.000 0.481 154 Y N -0.421 119.863 120.300 -0.027 0.000 2.605 154 Y HA 0.561 5.112 4.550 0.002 0.000 0.343 154 Y C -0.095 175.922 175.900 0.194 0.000 1.036 154 Y CA -0.915 57.243 58.100 0.097 0.000 1.065 154 Y CB 1.756 40.242 38.460 0.043 0.000 1.288 154 Y HN 0.078 nan 8.280 nan 0.000 0.481 155 V N 1.180 121.282 119.914 0.312 0.000 2.588 155 V HA 0.924 5.044 4.120 0.002 0.000 0.304 155 V C -0.121 176.062 176.094 0.149 0.000 1.042 155 V CA -0.605 61.810 62.300 0.193 0.000 0.877 155 V CB 1.499 33.401 31.823 0.131 0.000 0.996 155 V HN 0.935 nan 8.190 nan 0.000 0.425 156 G N 3.869 112.727 108.800 0.098 0.000 2.672 156 G HA2 0.768 4.729 3.960 0.002 0.000 0.292 156 G HA3 0.768 4.729 3.960 0.002 0.000 0.292 156 G C -3.282 171.648 174.900 0.051 0.000 1.375 156 G CA -1.548 43.594 45.100 0.070 0.000 0.890 156 G HN 0.491 nan 8.290 nan 0.000 0.476 157 P HA 0.150 nan 4.420 nan 0.000 0.282 157 P C 0.711 178.027 177.300 0.027 0.000 1.274 157 P CA 0.018 63.139 63.100 0.035 0.000 0.770 157 P CB 2.009 33.727 31.700 0.030 0.000 0.867 158 S N 3.071 118.792 115.700 0.034 0.000 2.423 158 S HA -0.102 4.369 4.470 0.002 0.000 0.231 158 S C 1.656 176.274 174.600 0.030 0.000 1.014 158 S CA 1.940 60.162 58.200 0.037 0.000 0.965 158 S CB -0.961 62.258 63.200 0.031 0.000 0.785 158 S HN 0.627 nan 8.310 nan 0.000 0.495 159 T N -0.586 113.981 114.554 0.021 0.000 3.072 159 T HA 0.133 4.484 4.350 0.002 0.000 0.266 159 T C 0.802 175.503 174.700 0.000 0.000 1.127 159 T CA 0.294 62.401 62.100 0.012 0.000 1.107 159 T CB -0.257 68.618 68.868 0.011 0.000 0.910 159 T HN 0.342 nan 8.240 nan 0.000 0.513 160 R N 1.091 121.587 120.500 -0.007 0.000 2.585 160 R HA 0.280 4.621 4.340 0.002 0.000 0.278 160 R C -2.577 173.694 176.300 -0.048 0.000 1.663 160 R CA -1.721 54.362 56.100 -0.028 0.000 1.592 160 R CB 1.382 31.657 30.300 -0.042 0.000 1.200 160 R HN 0.153 nan 8.270 nan 0.000 0.611 161 P HA -0.239 nan 4.420 nan 0.000 0.219 161 P C 1.278 178.425 177.300 -0.255 0.000 1.146 161 P CA 1.070 64.142 63.100 -0.047 0.000 0.808 161 P CB 0.334 32.109 31.700 0.125 0.000 0.779 162 E N -0.028 120.072 120.200 -0.166 0.000 2.152 162 E HA -0.170 4.181 4.350 0.002 0.000 0.192 162 E C 1.662 178.124 176.600 -0.229 0.000 0.983 162 E CA 1.127 57.406 56.400 -0.201 0.000 0.818 162 E CB -0.576 29.062 29.700 -0.103 0.000 0.758 162 E HN 0.163 nan 8.360 nan 0.000 0.467 163 R N 0.229 120.625 120.500 -0.173 0.000 2.119 163 R HA 0.071 4.412 4.340 0.002 0.000 0.222 163 R C 2.428 178.616 176.300 -0.187 0.000 1.088 163 R CA 0.422 56.436 56.100 -0.144 0.000 0.984 163 R CB -0.887 29.362 30.300 -0.086 0.000 0.884 163 R HN 0.221 nan 8.270 nan 0.000 0.447 164 L N 0.940 122.023 121.223 -0.235 0.000 2.093 164 L HA -0.073 4.268 4.340 0.002 0.000 0.208 164 L C 2.406 179.013 176.870 -0.438 0.000 1.085 164 L CA 1.627 56.323 54.840 -0.240 0.000 0.755 164 L CB -0.727 41.243 42.059 -0.148 0.000 0.904 164 L HN 0.088 nan 8.230 nan 0.000 0.435 165 S N -0.864 114.330 115.700 -0.843 0.000 2.356 165 S HA -0.248 4.223 4.470 0.002 0.000 0.223 165 S C 2.284 176.680 174.600 -0.340 0.000 1.032 165 S CA 1.375 59.035 58.200 -0.900 0.000 1.005 165 S CB -0.291 62.319 63.200 -0.984 0.000 0.867 165 S HN 0.455 nan 8.310 nan 0.000 0.449 166 R N 0.966 121.309 120.500 -0.261 0.000 2.096 166 R HA 0.028 4.369 4.340 0.002 0.000 0.235 166 R C 2.163 178.387 176.300 -0.127 0.000 1.127 166 R CA 1.685 57.696 56.100 -0.150 0.000 0.968 166 R CB -1.233 28.995 30.300 -0.120 0.000 0.861 166 R HN 0.497 nan 8.270 nan 0.000 0.440 167 L N 0.494 121.633 121.223 -0.139 0.000 2.056 167 L HA -0.013 4.328 4.340 0.002 0.000 0.207 167 L C 2.274 179.056 176.870 -0.146 0.000 1.078 167 L CA 2.020 56.784 54.840 -0.128 0.000 0.749 167 L CB -0.728 41.270 42.059 -0.100 0.000 0.901 167 L HN 0.160 nan 8.230 nan 0.000 0.433 168 R N 0.416 120.848 120.500 -0.112 0.000 2.105 168 R HA -0.228 4.113 4.340 0.002 0.000 0.239 168 R C 2.251 178.515 176.300 -0.060 0.000 1.135 168 R CA 2.014 58.078 56.100 -0.060 0.000 0.967 168 R CB -0.686 29.645 30.300 0.052 0.000 0.861 168 R HN 0.700 nan 8.270 nan 0.000 0.442 169 E N -0.261 119.902 120.200 -0.063 0.000 2.077 169 E HA -0.161 4.190 4.350 0.002 0.000 0.193 169 E C 1.837 178.400 176.600 -0.061 0.000 0.989 169 E CA 1.629 58.001 56.400 -0.046 0.000 0.800 169 E CB -0.159 29.515 29.700 -0.044 0.000 0.746 169 E HN 0.501 nan 8.360 nan 0.000 0.452 170 I N 1.480 121.996 120.570 -0.090 0.000 2.286 170 I HA -0.202 3.969 4.170 0.002 0.000 0.245 170 I C 2.546 178.585 176.117 -0.129 0.000 1.104 170 I CA 1.067 62.310 61.300 -0.095 0.000 1.397 170 I CB -0.287 37.652 38.000 -0.102 0.000 1.072 170 I HN 0.330 nan 8.210 nan 0.000 0.417 171 I N -1.162 119.278 120.570 -0.217 0.000 3.251 171 I HA 0.328 4.499 4.170 0.002 0.000 0.277 171 I C 1.049 177.095 176.117 -0.118 0.000 1.268 171 I CA 0.375 61.510 61.300 -0.276 0.000 1.449 171 I CB -0.778 36.828 38.000 -0.656 0.000 1.083 171 I HN 0.233 nan 8.210 nan 0.000 0.464 172 G N 1.855 110.612 108.800 -0.072 0.000 2.781 172 G HA2 -0.197 3.764 3.960 0.002 0.000 0.683 172 G HA3 -0.197 3.764 3.960 0.002 0.000 0.683 172 G C 0.018 174.920 174.900 0.003 0.000 1.390 172 G CA -0.004 45.084 45.100 -0.020 0.000 0.850 172 G HN 0.310 nan 8.290 nan 0.000 0.557 173 Q N 0.350 120.163 119.800 0.022 0.000 2.378 173 Q HA 0.007 4.348 4.340 0.002 0.000 0.205 173 Q C 2.032 178.066 176.000 0.057 0.000 0.954 173 Q CA 1.782 57.609 55.803 0.039 0.000 0.901 173 Q CB -0.094 28.666 28.738 0.036 0.000 0.981 173 Q HN 0.908 nan 8.270 nan 0.000 0.483 174 D N -0.145 120.287 120.400 0.053 0.000 2.277 174 D HA -0.028 4.613 4.640 0.002 0.000 0.208 174 D C 0.230 176.590 176.300 0.101 0.000 0.962 174 D CA 0.123 54.163 54.000 0.066 0.000 0.865 174 D CB 0.095 40.924 40.800 0.048 0.000 0.939 174 D HN -0.165 nan 8.370 nan 0.000 0.510 175 S N -0.112 115.654 115.700 0.111 0.000 2.592 175 S HA 0.272 4.743 4.470 0.002 0.000 0.271 175 S C -0.511 174.231 174.600 0.237 0.000 1.326 175 S CA -0.612 57.698 58.200 0.183 0.000 1.024 175 S CB 0.632 63.946 63.200 0.189 0.000 0.921 175 S HN 0.225 nan 8.310 nan 0.000 0.527 176 F N 2.810 122.817 119.950 0.094 0.000 2.415 176 F HA 0.623 5.151 4.527 0.002 0.000 0.348 176 F C -0.760 175.142 175.800 0.169 0.000 1.119 176 F CA -1.178 56.876 58.000 0.091 0.000 1.069 176 F CB 0.745 39.761 39.000 0.027 0.000 1.124 176 F HN 0.324 nan 8.300 nan 0.000 0.472 177 L N 8.778 129.815 121.223 -0.311 0.000 2.381 177 L HA 0.637 4.978 4.340 0.002 0.000 0.274 177 L C -1.121 175.568 176.870 -0.301 0.000 0.988 177 L CA -0.697 54.057 54.840 -0.144 0.000 0.824 177 L CB 1.383 43.426 42.059 -0.026 0.000 1.263 177 L HN 0.579 nan 8.230 nan 0.000 0.410 178 I N 0.978 121.483 120.570 -0.109 0.000 2.693 178 I HA 0.835 5.006 4.170 0.002 0.000 0.303 178 I C -0.673 175.434 176.117 -0.018 0.000 1.025 178 I CA -0.574 60.661 61.300 -0.109 0.000 1.086 178 I CB 2.188 40.142 38.000 -0.078 0.000 1.268 178 I HN 0.629 nan 8.210 nan 0.000 0.440 179 S N 5.530 121.218 115.700 -0.019 0.000 2.677 179 S HA 0.652 5.123 4.470 0.002 0.000 0.283 179 S C -2.854 171.750 174.600 0.008 0.000 1.159 179 S CA -1.051 57.155 58.200 0.010 0.000 1.001 179 S CB 1.825 65.040 63.200 0.024 0.000 1.032 179 S HN 0.661 nan 8.310 nan 0.000 0.487 180 P HA 0.604 nan 4.420 nan 0.000 0.283 180 P C 0.486 177.801 177.300 0.025 0.000 1.278 180 P CA 0.055 63.163 63.100 0.015 0.000 0.834 180 P CB 1.202 32.911 31.700 0.015 0.000 1.150 181 G N -1.359 107.454 108.800 0.021 0.000 2.148 181 G HA2 -0.138 3.822 3.960 0.002 0.000 0.203 181 G HA3 -0.138 3.822 3.960 0.002 0.000 0.203 181 G C -0.321 174.585 174.900 0.011 0.000 0.993 181 G CA -0.253 44.862 45.100 0.024 0.000 0.661 181 G HN 0.475 nan 8.290 nan 0.000 0.518 182 V N 0.781 120.696 119.914 0.002 0.000 2.461 182 V HA 0.673 4.794 4.120 0.002 0.000 0.275 182 V C 1.543 177.624 176.094 -0.021 0.000 1.047 182 V CA 1.242 63.539 62.300 -0.006 0.000 0.955 182 V CB 0.535 32.355 31.823 -0.006 0.000 0.988 182 V HN 1.952 nan 8.190 nan 0.000 0.471 183 G N 4.999 113.785 108.800 -0.023 0.000 3.226 183 G HA2 -0.213 3.748 3.960 0.002 0.000 0.270 183 G HA3 -0.213 3.748 3.960 0.002 0.000 0.270 183 G C 1.165 176.043 174.900 -0.037 0.000 1.592 183 G CA 0.349 45.427 45.100 -0.037 0.000 1.055 183 G HN 1.317 nan 8.290 nan 0.000 0.582 184 A N -0.070 122.719 122.820 -0.053 0.000 1.917 184 A HA -0.052 4.269 4.320 0.002 0.000 0.219 184 A C 2.214 179.785 177.584 -0.022 0.000 1.182 184 A CA 2.625 54.633 52.037 -0.048 0.000 0.633 184 A CB -0.586 18.370 19.000 -0.072 0.000 0.819 184 A HN 0.781 nan 8.150 nan 0.000 0.448 185 Q N -2.107 117.687 119.800 -0.010 0.000 2.444 185 Q HA 0.271 4.612 4.340 0.002 0.000 0.206 185 Q C 1.208 177.212 176.000 0.006 0.000 0.948 185 Q CA 0.441 56.249 55.803 0.008 0.000 0.946 185 Q CB 0.198 28.951 28.738 0.025 0.000 1.027 185 Q HN 0.909 nan 8.270 nan 0.000 0.513 186 G N 0.040 108.838 108.800 -0.002 0.000 2.218 186 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 186 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 186 G C 0.405 175.306 174.900 0.001 0.000 0.994 186 G CA -0.495 44.604 45.100 -0.002 0.000 0.637 186 G HN 0.510 nan 8.290 nan 0.000 0.505 187 G N 0.074 108.877 108.800 0.005 0.000 2.544 187 G HA2 0.445 4.405 3.960 0.002 0.000 0.242 187 G HA3 0.445 4.405 3.960 0.002 0.000 0.242 187 G C -0.500 174.404 174.900 0.006 0.000 1.247 187 G CA 0.697 45.803 45.100 0.011 0.000 0.840 187 G HN 0.432 nan 8.290 nan 0.000 0.578 188 D N 1.360 121.768 120.400 0.013 0.000 2.193 188 D HA 0.417 5.058 4.640 0.002 0.000 0.244 188 D C -1.386 174.918 176.300 0.007 0.000 1.064 188 D CA -1.814 52.190 54.000 0.006 0.000 0.845 188 D CB 2.235 43.041 40.800 0.009 0.000 1.148 188 D HN 0.023 nan 8.370 nan 0.000 0.464 189 P HA -0.057 nan 4.420 nan 0.000 0.213 189 P C 1.329 178.624 177.300 -0.007 0.000 1.170 189 P CA 1.296 64.393 63.100 -0.005 0.000 0.898 189 P CB 0.090 31.783 31.700 -0.012 0.000 0.787 190 G N 0.019 108.811 108.800 -0.013 0.000 2.446 190 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 190 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 190 G C 1.547 176.427 174.900 -0.034 0.000 1.168 190 G CA 0.706 45.792 45.100 -0.024 0.000 0.771 190 G HN 0.199 nan 8.290 nan 0.000 0.551 191 E N 0.345 120.538 120.200 -0.012 0.000 2.110 191 E HA -0.092 4.259 4.350 0.002 0.000 0.193 191 E C 2.795 179.415 176.600 0.033 0.000 0.988 191 E CA 1.385 57.787 56.400 0.004 0.000 0.804 191 E CB -0.671 29.058 29.700 0.048 0.000 0.745 191 E HN 0.354 nan 8.360 nan 0.000 0.458 192 T N 1.677 116.263 114.554 0.053 0.000 2.788 192 T HA -0.065 4.286 4.350 0.002 0.000 0.268 192 T C 1.925 176.655 174.700 0.051 0.000 1.044 192 T CA 0.636 62.794 62.100 0.096 0.000 1.139 192 T CB -0.124 68.781 68.868 0.061 0.000 0.867 192 T HN 0.106 nan 8.240 nan 0.000 0.454 193 L N 0.571 121.783 121.223 -0.018 0.000 2.622 193 L HA 0.108 4.449 4.340 0.002 0.000 0.233 193 L C 2.474 179.259 176.870 -0.142 0.000 1.156 193 L CA 0.452 55.262 54.840 -0.050 0.000 0.866 193 L CB -0.333 41.704 42.059 -0.036 0.000 0.980 193 L HN 0.150 nan 8.230 nan 0.000 0.448 194 R N -0.798 119.529 120.500 -0.287 0.000 2.189 194 R HA -0.031 4.309 4.340 0.002 0.000 0.218 194 R C 1.359 177.201 176.300 -0.764 0.000 1.074 194 R CA 1.260 57.003 56.100 -0.595 0.000 0.991 194 R CB 0.068 29.806 30.300 -0.937 0.000 0.883 194 R HN 0.316 nan 8.270 nan 0.000 0.457 195 F N -0.957 118.983 119.950 -0.016 0.000 2.640 195 F HA 0.366 4.894 4.527 0.001 0.000 0.285 195 F C 0.922 176.702 175.800 -0.033 0.000 1.031 195 F CA -0.604 57.383 58.000 -0.022 0.000 1.240 195 F CB 0.177 39.163 39.000 -0.023 0.000 1.011 195 F HN -0.152 nan 8.300 nan 0.000 0.656 196 A N 0.502 123.393 122.820 0.120 0.000 2.293 196 A HA 0.277 4.598 4.320 0.002 0.000 0.302 196 A C 0.627 178.190 177.584 -0.035 0.000 1.119 196 A CA -0.372 51.678 52.037 0.022 0.000 0.823 196 A CB 0.274 19.281 19.000 0.011 0.000 1.097 196 A HN 0.226 nan 8.150 nan 0.000 0.491 197 D N 0.227 120.554 120.400 -0.121 0.000 2.234 197 D HA 0.225 4.866 4.640 0.002 0.000 0.205 197 D C 0.641 176.911 176.300 -0.050 0.000 0.962 197 D CA 1.750 55.700 54.000 -0.083 0.000 0.855 197 D CB 0.296 41.003 40.800 -0.155 0.000 0.951 197 D HN 0.669 nan 8.370 nan 0.000 0.500 198 A N 0.525 123.271 122.820 -0.123 0.000 2.594 198 A HA 0.593 4.914 4.320 0.002 0.000 0.295 198 A C -0.859 176.704 177.584 -0.034 0.000 1.071 198 A CA -0.807 51.213 52.037 -0.028 0.000 0.685 198 A CB 1.258 20.284 19.000 0.043 0.000 1.285 198 A HN 0.099 nan 8.150 nan 0.000 0.405 199 I N -0.855 119.714 120.570 -0.002 0.000 2.525 199 I HA 0.748 4.919 4.170 0.002 0.000 0.301 199 I C -0.827 175.290 176.117 0.000 0.000 0.992 199 I CA -0.864 60.434 61.300 -0.002 0.000 1.162 199 I CB 1.571 39.572 38.000 0.003 0.000 1.332 199 I HN 0.465 nan 8.210 nan 0.000 0.458 200 I N 5.150 125.717 120.570 -0.005 0.000 2.354 200 I HA 0.472 4.643 4.170 0.002 0.000 0.292 200 I C -0.694 175.423 176.117 -0.000 0.000 0.989 200 I CA -0.832 60.465 61.300 -0.005 0.000 1.188 200 I CB 1.924 39.913 38.000 -0.018 0.000 1.342 200 I HN 0.341 nan 8.210 nan 0.000 0.457 201 V N 5.496 125.414 119.914 0.005 0.000 2.577 201 V HA 0.550 4.671 4.120 0.002 0.000 0.303 201 V C 0.474 176.575 176.094 0.011 0.000 1.042 201 V CA -0.308 61.988 62.300 -0.007 0.000 0.872 201 V CB 1.408 33.219 31.823 -0.020 0.000 0.998 201 V HN 0.964 nan 8.190 nan 0.000 0.423 202 G N 3.129 111.917 108.800 -0.020 0.000 2.529 202 G HA2 0.115 4.076 3.960 0.002 0.000 0.220 202 G HA3 0.115 4.076 3.960 0.002 0.000 0.220 202 G C 1.099 175.714 174.900 -0.474 0.000 1.976 202 G CA -0.113 44.988 45.100 0.002 0.000 0.789 202 G HN 0.545 nan 8.290 nan 0.000 0.695 203 R N 0.590 120.645 120.500 -0.742 0.000 2.103 203 R HA -0.082 4.259 4.340 0.002 0.000 0.242 203 R C 2.854 178.867 176.300 -0.479 0.000 1.142 203 R CA 1.674 57.221 56.100 -0.922 0.000 0.960 203 R CB -0.434 29.571 30.300 -0.491 0.000 0.858 203 R HN 0.300 nan 8.270 nan 0.000 0.439 204 S N 0.322 115.859 115.700 -0.270 0.000 2.419 204 S HA -0.108 4.362 4.470 0.002 0.000 0.235 204 S C 1.796 176.313 174.600 -0.139 0.000 1.019 204 S CA 1.081 59.184 58.200 -0.162 0.000 0.982 204 S CB -0.081 63.054 63.200 -0.108 0.000 0.789 204 S HN 0.257 nan 8.310 nan 0.000 0.490 205 I N -0.248 120.235 120.570 -0.147 0.000 2.685 205 I HA -0.017 4.154 4.170 0.002 0.000 0.251 205 I C 2.124 178.233 176.117 -0.013 0.000 1.102 205 I CA 0.537 61.797 61.300 -0.066 0.000 1.442 205 I CB -0.332 37.658 38.000 -0.017 0.000 1.194 205 I HN 0.363 nan 8.210 nan 0.000 0.448 206 Y N 0.938 121.234 120.300 -0.006 0.000 2.509 206 Y HA 0.115 4.666 4.550 0.002 0.000 0.293 206 Y C 1.664 177.567 175.900 0.005 0.000 1.133 206 Y CA 0.815 58.916 58.100 0.002 0.000 1.283 206 Y CB -0.880 37.586 38.460 0.011 0.000 1.001 206 Y HN 0.052 nan 8.280 nan 0.000 0.555 207 L N 0.551 121.749 121.223 -0.042 0.000 2.640 207 L HA 0.453 4.794 4.340 0.002 0.000 0.230 207 L C 1.314 178.181 176.870 -0.004 0.000 1.123 207 L CA -0.153 54.695 54.840 0.013 0.000 0.900 207 L CB -0.310 41.703 42.059 -0.076 0.000 1.146 207 L HN 0.266 nan 8.230 nan 0.000 0.484 208 A N -0.004 122.804 122.820 -0.019 0.000 2.425 208 A HA 0.024 4.345 4.320 0.002 0.000 0.242 208 A C 0.773 178.361 177.584 0.006 0.000 1.077 208 A CA -0.218 51.808 52.037 -0.018 0.000 0.781 208 A CB 0.270 19.251 19.000 -0.031 0.000 1.020 208 A HN 0.133 nan 8.150 nan 0.000 0.494 209 D N 0.007 120.407 120.400 0.001 0.000 2.219 209 D HA -0.068 4.573 4.640 0.002 0.000 0.205 209 D C 0.110 176.416 176.300 0.011 0.000 0.970 209 D CA 1.458 55.463 54.000 0.009 0.000 0.851 209 D CB 0.129 40.932 40.800 0.004 0.000 0.943 209 D HN 0.500 nan 8.370 nan 0.000 0.488 210 N N -0.565 118.136 118.700 0.003 0.000 2.648 210 N HA 0.147 4.888 4.740 0.002 0.000 0.261 210 N C -2.290 173.216 175.510 -0.006 0.000 1.138 210 N CA -1.701 51.352 53.050 0.004 0.000 0.804 210 N CB 1.825 40.312 38.487 -0.000 0.000 1.237 210 N HN -0.272 nan 8.380 nan 0.000 0.532 211 P HA -0.092 nan 4.420 nan 0.000 0.216 211 P C 1.017 178.301 177.300 -0.027 0.000 1.150 211 P CA 1.345 64.446 63.100 0.002 0.000 0.843 211 P CB 0.383 32.105 31.700 0.037 0.000 0.787 212 A N -0.107 122.715 122.820 0.004 0.000 1.902 212 A HA -0.115 4.206 4.320 0.002 0.000 0.217 212 A C 2.317 179.800 177.584 -0.168 0.000 1.181 212 A CA 2.085 54.126 52.037 0.006 0.000 0.623 212 A CB -1.581 17.514 19.000 0.159 0.000 0.818 212 A HN 0.199 nan 8.150 nan 0.000 0.443 213 A N -0.255 122.511 122.820 -0.090 0.000 1.930 213 A HA 0.208 4.529 4.320 0.002 0.000 0.217 213 A C 2.472 179.966 177.584 -0.149 0.000 1.175 213 A CA 1.925 53.896 52.037 -0.109 0.000 0.627 213 A CB -0.901 18.070 19.000 -0.048 0.000 0.815 213 A HN 1.001 nan 8.150 nan 0.000 0.443 214 A N -0.094 122.651 122.820 -0.125 0.000 1.898 214 A HA 0.194 4.515 4.320 0.002 0.000 0.216 214 A C 2.497 179.979 177.584 -0.169 0.000 1.181 214 A CA 1.975 53.941 52.037 -0.118 0.000 0.620 214 A CB -0.972 17.977 19.000 -0.084 0.000 0.819 214 A HN 0.993 nan 8.150 nan 0.000 0.442 215 A N -0.084 122.594 122.820 -0.238 0.000 1.902 215 A HA 0.178 4.499 4.320 0.002 0.000 0.217 215 A C 2.514 179.831 177.584 -0.445 0.000 1.181 215 A CA 2.052 53.909 52.037 -0.299 0.000 0.623 215 A CB -1.055 17.762 19.000 -0.305 0.000 0.818 215 A HN 1.058 nan 8.150 nan 0.000 0.443 216 A N -0.441 121.960 122.820 -0.698 0.000 1.908 216 A HA 0.081 4.402 4.320 0.002 0.000 0.218 216 A C 2.403 179.851 177.584 -0.228 0.000 1.181 216 A CA 2.019 53.716 52.037 -0.567 0.000 0.627 216 A CB -1.387 17.335 19.000 -0.464 0.000 0.818 216 A HN 0.739 nan 8.150 nan 0.000 0.445 217 G N -0.138 108.553 108.800 -0.181 0.000 2.418 217 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 217 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 217 G C 1.525 176.376 174.900 -0.083 0.000 1.158 217 G CA 1.073 46.111 45.100 -0.102 0.000 0.771 217 G HN 0.479 nan 8.290 nan 0.000 0.545 218 I N 0.578 121.090 120.570 -0.097 0.000 2.226 218 I HA -0.133 4.037 4.170 0.002 0.000 0.245 218 I C 2.627 178.716 176.117 -0.047 0.000 1.100 218 I CA 0.820 62.081 61.300 -0.065 0.000 1.374 218 I CB -0.149 37.812 38.000 -0.065 0.000 1.057 218 I HN 0.155 nan 8.210 nan 0.000 0.413 219 I N 0.518 121.055 120.570 -0.055 0.000 2.286 219 I HA -0.262 3.909 4.170 0.002 0.000 0.248 219 I C 2.357 178.469 176.117 -0.007 0.000 1.115 219 I CA 1.433 62.725 61.300 -0.013 0.000 1.392 219 I CB -0.450 37.560 38.000 0.017 0.000 1.065 219 I HN 0.261 nan 8.210 nan 0.000 0.418 220 E N 0.844 121.031 120.200 -0.022 0.000 2.077 220 E HA -0.141 4.210 4.350 0.002 0.000 0.193 220 E C 1.423 178.016 176.600 -0.013 0.000 0.989 220 E CA 1.200 57.592 56.400 -0.012 0.000 0.800 220 E CB -0.131 29.557 29.700 -0.020 0.000 0.746 220 E HN 0.545 nan 8.360 nan 0.000 0.452 221 S N 0.000 115.688 115.700 -0.021 0.000 2.498 221 S HA 0.000 4.471 4.470 0.002 0.000 0.327 221 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 221 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517