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 2zz4_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVANIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 62.382 62.300 0.137 0.000 1.235 11 V CB 0.000 31.934 31.823 0.185 0.000 1.184 12 M N 3.065 122.713 119.600 0.079 0.000 2.284 12 M HA 0.288 4.772 4.480 0.008 0.000 0.351 12 M C 0.996 177.344 176.300 0.081 0.000 1.443 12 M CA 1.866 57.207 55.300 0.069 0.000 1.031 12 M CB -0.855 31.779 32.600 0.056 0.000 1.893 12 M HN 1.059 nan 8.290 nan 0.000 0.456 13 N N 2.901 121.646 118.700 0.076 0.000 2.815 13 N HA -0.249 4.495 4.740 0.008 0.000 0.247 13 N C -0.558 174.994 175.510 0.070 0.000 1.030 13 N CA 0.984 54.079 53.050 0.075 0.000 0.881 13 N CB -0.763 37.782 38.487 0.096 0.000 1.134 13 N HN 0.856 nan 8.380 nan 0.000 0.582 14 R N -2.422 118.130 120.500 0.085 0.000 3.875 14 R HA -0.196 4.149 4.340 0.008 0.000 0.321 14 R C -0.962 175.379 176.300 0.069 0.000 1.196 14 R CA 1.047 57.201 56.100 0.090 0.000 0.868 14 R CB -1.530 28.809 30.300 0.065 0.000 1.333 14 R HN 0.337 nan 8.270 nan 0.000 0.522 15 L N 0.851 122.116 121.223 0.071 0.000 2.356 15 L HA 0.589 4.933 4.340 0.008 0.000 0.277 15 L C -0.583 176.321 176.870 0.058 0.000 0.996 15 L CA -0.602 54.270 54.840 0.053 0.000 0.822 15 L CB 1.607 43.694 42.059 0.046 0.000 1.256 15 L HN 0.084 nan 8.230 nan 0.000 0.413 16 I N 5.386 125.981 120.570 0.041 0.000 2.406 16 I HA 0.342 4.516 4.170 0.008 0.000 0.290 16 I C -0.814 175.319 176.117 0.027 0.000 0.999 16 I CA -0.882 60.437 61.300 0.033 0.000 1.124 16 I CB 1.923 39.928 38.000 0.009 0.000 1.289 16 I HN 0.501 nan 8.210 nan 0.000 0.441 17 L N 6.939 128.183 121.223 0.035 0.000 2.305 17 L HA 0.602 4.947 4.340 0.008 0.000 0.281 17 L C 0.165 177.065 176.870 0.050 0.000 1.085 17 L CA 0.113 54.984 54.840 0.052 0.000 0.813 17 L CB 1.099 43.192 42.059 0.056 0.000 1.157 17 L HN 0.684 nan 8.230 nan 0.000 0.436 18 A N 6.169 129.039 122.820 0.082 0.000 2.391 18 A HA 0.492 4.816 4.320 0.008 0.000 0.316 18 A C -0.118 177.540 177.584 0.124 0.000 1.381 18 A CA -0.499 51.585 52.037 0.078 0.000 0.998 18 A CB -0.194 18.866 19.000 0.099 0.000 1.147 18 A HN 0.754 nan 8.150 nan 0.000 0.545 19 M N 3.210 122.813 119.600 0.004 0.000 2.664 19 M HA 0.277 4.762 4.480 0.008 0.000 0.332 19 M C -0.750 175.425 176.300 -0.210 0.000 1.354 19 M CA -0.836 54.405 55.300 -0.097 0.000 1.399 19 M CB -0.288 32.291 32.600 -0.034 0.000 1.224 19 M HN 0.510 nan 8.290 nan 0.000 0.479 20 D N 3.702 123.872 120.400 -0.383 0.000 2.424 20 D HA 0.188 4.832 4.640 0.008 0.000 0.220 20 D C 0.131 176.164 176.300 -0.445 0.000 1.150 20 D CA 0.165 53.986 54.000 -0.299 0.000 0.831 20 D CB 0.159 40.936 40.800 -0.038 0.000 0.981 20 D HN 0.484 nan 8.370 nan 0.000 0.500 21 L N 0.180 121.031 121.223 -0.619 0.000 2.473 21 L HA 0.195 4.540 4.340 0.008 0.000 0.268 21 L C 1.614 178.392 176.870 -0.154 0.000 1.215 21 L CA 0.119 54.747 54.840 -0.352 0.000 0.823 21 L CB 0.701 42.598 42.059 -0.271 0.000 1.099 21 L HN -0.205 nan 8.230 nan 0.000 0.483 22 M N 1.213 120.768 119.600 -0.074 0.000 2.346 22 M HA 0.131 4.615 4.480 0.008 0.000 0.280 22 M C -0.523 175.773 176.300 -0.007 0.000 1.075 22 M CA -0.106 55.174 55.300 -0.033 0.000 0.989 22 M CB 0.071 32.661 32.600 -0.016 0.000 1.447 22 M HN 0.687 nan 8.290 nan 0.000 0.511 23 N N -0.783 117.917 118.700 0.001 0.000 2.238 23 N HA 0.311 5.055 4.740 0.008 0.000 0.302 23 N C 0.201 175.740 175.510 0.047 0.000 1.072 23 N CA -0.912 52.152 53.050 0.023 0.000 0.792 23 N CB 1.196 39.697 38.487 0.023 0.000 1.425 23 N HN -0.050 nan 8.380 nan 0.000 0.478 24 R N 0.974 121.514 120.500 0.066 0.000 2.091 24 R HA -0.175 4.170 4.340 0.008 0.000 0.238 24 R C 0.168 176.538 176.300 0.116 0.000 1.136 24 R CA 1.893 58.060 56.100 0.113 0.000 0.959 24 R CB -0.250 30.112 30.300 0.103 0.000 0.856 24 R HN 0.687 nan 8.270 nan 0.000 0.437 25 D N 0.484 120.930 120.400 0.076 0.000 2.117 25 D HA -0.137 4.508 4.640 0.008 0.000 0.198 25 D C 1.421 177.763 176.300 0.070 0.000 0.982 25 D CA 1.210 55.250 54.000 0.067 0.000 0.828 25 D CB -0.316 40.512 40.800 0.047 0.000 0.967 25 D HN 0.296 nan 8.370 nan 0.000 0.464 26 D N 0.584 121.021 120.400 0.061 0.000 2.117 26 D HA -0.058 4.587 4.640 0.008 0.000 0.198 26 D C 2.040 178.381 176.300 0.067 0.000 0.982 26 D CA 1.084 55.117 54.000 0.054 0.000 0.828 26 D CB -0.252 40.570 40.800 0.037 0.000 0.967 26 D HN 0.112 nan 8.370 nan 0.000 0.464 27 A N 0.775 123.651 122.820 0.094 0.000 1.902 27 A HA -0.111 4.214 4.320 0.008 0.000 0.217 27 A C 2.392 180.110 177.584 0.223 0.000 1.181 27 A CA 0.879 53.015 52.037 0.165 0.000 0.623 27 A CB -0.748 18.390 19.000 0.232 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 L N -1.145 120.196 121.223 0.197 0.000 2.093 28 L HA -0.152 4.193 4.340 0.008 0.000 0.208 28 L C 2.796 179.724 176.870 0.098 0.000 1.085 28 L CA 1.601 56.523 54.840 0.137 0.000 0.755 28 L CB -0.451 41.679 42.059 0.118 0.000 0.904 28 L HN 0.476 nan 8.230 nan 0.000 0.435 29 R N 0.138 120.682 120.500 0.073 0.000 2.070 29 R HA -0.149 4.196 4.340 0.008 0.000 0.233 29 R C 2.209 178.521 176.300 0.020 0.000 1.137 29 R CA 1.804 57.934 56.100 0.050 0.000 0.945 29 R CB -0.263 30.066 30.300 0.048 0.000 0.845 29 R HN 0.138 nan 8.270 nan 0.000 0.430 30 V N 0.670 120.598 119.914 0.023 0.000 2.343 30 V HA -0.221 3.904 4.120 0.008 0.000 0.247 30 V C 2.282 178.338 176.094 -0.063 0.000 1.051 30 V CA 2.322 64.632 62.300 0.016 0.000 1.036 30 V CB -0.615 31.245 31.823 0.062 0.000 0.654 30 V HN 0.495 nan 8.190 nan 0.000 0.451 31 T N 0.350 114.804 114.554 -0.166 0.000 2.788 31 T HA -0.105 4.249 4.350 0.008 0.000 0.268 31 T C 1.911 176.235 174.700 -0.626 0.000 1.044 31 T CA 1.488 63.318 62.100 -0.449 0.000 1.139 31 T CB -0.604 67.831 68.868 -0.722 0.000 0.867 31 T HN 0.621 nan 8.240 nan 0.000 0.454 32 G N 1.180 109.716 108.800 -0.440 0.000 2.422 32 G HA2 -0.168 3.797 3.960 0.008 0.000 0.218 32 G HA3 -0.168 3.797 3.960 0.008 0.000 0.218 32 G C 1.429 176.292 174.900 -0.062 0.000 1.146 32 G CA 0.494 45.522 45.100 -0.122 0.000 0.769 32 G HN 0.504 nan 8.290 nan 0.000 0.547 33 E N -0.241 119.936 120.200 -0.037 0.000 2.204 33 E HA -0.050 4.305 4.350 0.008 0.000 0.194 33 E C 2.396 179.029 176.600 0.054 0.000 0.989 33 E CA 1.149 57.560 56.400 0.017 0.000 0.824 33 E CB 0.068 29.789 29.700 0.035 0.000 0.756 33 E HN 0.504 nan 8.360 nan 0.000 0.477 34 V N -1.588 118.342 119.914 0.028 0.000 3.483 34 V HA 0.253 4.377 4.120 0.008 0.000 0.301 34 V C 1.689 177.826 176.094 0.072 0.000 1.389 34 V CA -0.135 62.255 62.300 0.150 0.000 1.101 34 V CB 0.484 32.383 31.823 0.126 0.000 0.971 34 V HN -0.043 nan 8.190 nan 0.000 0.434 35 R N 3.160 123.620 120.500 -0.067 0.000 2.159 35 R HA -0.169 4.176 4.340 0.008 0.000 0.237 35 R C 2.073 178.317 176.300 -0.093 0.000 1.131 35 R CA 2.235 58.281 56.100 -0.091 0.000 0.982 35 R CB -0.682 29.568 30.300 -0.083 0.000 0.868 35 R HN 0.849 nan 8.270 nan 0.000 0.453 36 E N -1.391 118.684 120.200 -0.209 0.000 2.338 36 E HA -0.199 4.156 4.350 0.008 0.000 0.197 36 E C 0.701 177.049 176.600 -0.420 0.000 1.007 36 E CA 1.035 57.227 56.400 -0.346 0.000 0.849 36 E CB -0.225 29.177 29.700 -0.497 0.000 0.774 36 E HN 0.502 nan 8.360 nan 0.000 0.506 37 Y N 0.545 120.842 120.300 -0.006 0.000 2.507 37 Y HA 0.394 4.948 4.550 0.007 0.000 0.263 37 Y C 0.800 176.702 175.900 0.004 0.000 1.093 37 Y CA -0.135 57.965 58.100 -0.001 0.000 1.285 37 Y CB 0.780 39.237 38.460 -0.004 0.000 1.115 37 Y HN -0.069 nan 8.280 nan 0.000 0.533 38 I N 0.766 121.407 120.570 0.119 0.000 2.582 38 I HA 0.199 4.374 4.170 0.008 0.000 0.292 38 I C -0.553 175.592 176.117 0.047 0.000 1.066 38 I CA -0.605 60.744 61.300 0.082 0.000 1.053 38 I CB 2.105 40.151 38.000 0.077 0.000 1.241 38 I HN -0.034 nan 8.210 nan 0.000 0.421 39 D N 1.796 122.229 120.400 0.055 0.000 2.469 39 D HA 0.103 4.748 4.640 0.008 0.000 0.215 39 D C -0.145 176.193 176.300 0.064 0.000 1.154 39 D CA -0.009 54.023 54.000 0.054 0.000 0.832 39 D CB 0.701 41.528 40.800 0.046 0.000 1.008 39 D HN 0.313 nan 8.370 nan 0.000 0.506 40 T N 0.164 114.757 114.554 0.064 0.000 2.928 40 T HA 0.493 4.848 4.350 0.008 0.000 0.296 40 T C -0.849 173.880 174.700 0.050 0.000 1.000 40 T CA -0.562 61.575 62.100 0.062 0.000 0.989 40 T CB 2.368 71.278 68.868 0.069 0.000 1.005 40 T HN -0.140 nan 8.240 nan 0.000 0.442 41 V N 3.383 123.329 119.914 0.054 0.000 2.495 41 V HA 0.533 4.658 4.120 0.008 0.000 0.298 41 V C 0.006 176.088 176.094 -0.020 0.000 1.031 41 V CA -0.967 61.361 62.300 0.047 0.000 0.871 41 V CB 1.971 33.878 31.823 0.140 0.000 0.988 41 V HN 0.728 nan 8.190 nan 0.000 0.432 42 K N 4.962 125.330 120.400 -0.054 0.000 2.240 42 K HA 0.653 4.978 4.320 0.008 0.000 0.271 42 K C -1.209 175.309 176.600 -0.137 0.000 1.018 42 K CA -0.422 55.792 56.287 -0.121 0.000 0.874 42 K CB 0.881 33.310 32.500 -0.118 0.000 1.098 42 K HN 0.628 nan 8.250 nan 0.000 0.458 43 I N 3.346 123.795 120.570 -0.201 0.000 2.474 43 I HA 0.408 4.583 4.170 0.008 0.000 0.294 43 I C 0.472 176.479 176.117 -0.183 0.000 1.005 43 I CA -0.749 60.422 61.300 -0.215 0.000 1.113 43 I CB 2.078 39.903 38.000 -0.292 0.000 1.289 43 I HN 0.805 nan 8.210 nan 0.000 0.436 44 G N 3.200 111.954 108.800 -0.077 0.000 3.175 44 G HA2 0.326 4.291 3.960 0.008 0.000 0.255 44 G HA3 0.326 4.291 3.960 0.008 0.000 0.255 44 G C 0.021 174.986 174.900 0.108 0.000 1.352 44 G CA -0.243 44.864 45.100 0.011 0.000 1.037 44 G HN 0.578 nan 8.290 nan 0.000 0.556 45 Y N 0.461 120.849 120.300 0.146 0.000 2.293 45 Y HA -0.041 4.513 4.550 0.007 0.000 0.291 45 Y C 0.030 175.915 175.900 -0.025 0.000 1.137 45 Y CA 1.074 59.163 58.100 -0.019 0.000 1.202 45 Y CB -0.601 37.795 38.460 -0.106 0.000 0.990 45 Y HN 0.312 nan 8.280 nan 0.000 0.537 46 P HA -0.233 nan 4.420 nan 0.000 0.215 46 P C 1.601 178.914 177.300 0.022 0.000 1.157 46 P CA 1.340 64.473 63.100 0.055 0.000 0.874 46 P CB 0.008 31.724 31.700 0.027 0.000 0.790 47 L N -1.016 120.206 121.223 -0.002 0.000 2.068 47 L HA -0.052 4.293 4.340 0.008 0.000 0.204 47 L C 2.184 179.054 176.870 0.000 0.000 1.076 47 L CA 1.638 56.459 54.840 -0.032 0.000 0.753 47 L CB -1.096 40.899 42.059 -0.108 0.000 0.910 47 L HN -0.215 nan 8.230 nan 0.000 0.439 48 V N -0.204 119.737 119.914 0.044 0.000 2.407 48 V HA -0.263 3.861 4.120 0.008 0.000 0.248 48 V C 2.442 178.569 176.094 0.054 0.000 1.055 48 V CA 1.832 64.175 62.300 0.072 0.000 1.049 48 V CB -0.453 31.471 31.823 0.168 0.000 0.662 48 V HN 0.413 nan 8.190 nan 0.000 0.455 49 L N -0.824 120.432 121.223 0.055 0.000 2.313 49 L HA -0.035 4.309 4.340 0.008 0.000 0.214 49 L C 2.394 179.263 176.870 -0.002 0.000 1.119 49 L CA 0.902 55.744 54.840 0.002 0.000 0.809 49 L CB -0.359 41.679 42.059 -0.034 0.000 0.933 49 L HN 0.279 nan 8.230 nan 0.000 0.449 50 S N -0.770 114.935 115.700 0.008 0.000 2.406 50 S HA -0.012 4.463 4.470 0.008 0.000 0.224 50 S C 1.542 176.148 174.600 0.010 0.000 1.030 50 S CA 0.743 58.946 58.200 0.005 0.000 0.958 50 S CB 0.182 63.385 63.200 0.004 0.000 0.811 50 S HN 0.366 nan 8.310 nan 0.000 0.489 51 E N 0.061 120.270 120.200 0.015 0.000 2.539 51 E HA 0.342 4.697 4.350 0.008 0.000 0.215 51 E C 0.718 177.334 176.600 0.026 0.000 0.965 51 E CA 0.250 56.664 56.400 0.024 0.000 1.019 51 E CB 1.092 30.812 29.700 0.034 0.000 1.059 51 E HN 0.396 nan 8.360 nan 0.000 0.496 52 G N 1.696 110.510 108.800 0.024 0.000 2.675 52 G HA2 -0.197 3.768 3.960 0.008 0.000 0.686 52 G HA3 -0.197 3.768 3.960 0.008 0.000 0.686 52 G C 0.569 175.493 174.900 0.041 0.000 1.215 52 G CA -0.230 44.886 45.100 0.028 0.000 0.777 52 G HN -0.081 nan 8.290 nan 0.000 0.638 53 M N 0.363 119.993 119.600 0.050 0.000 2.358 53 M HA -0.041 4.444 4.480 0.008 0.000 0.264 53 M C 1.810 178.146 176.300 0.059 0.000 1.064 53 M CA 1.605 56.947 55.300 0.071 0.000 1.093 53 M CB -0.856 31.792 32.600 0.080 0.000 1.401 53 M HN 0.612 nan 8.290 nan 0.000 0.440 54 D N 0.381 120.812 120.400 0.050 0.000 2.309 54 D HA -0.104 4.540 4.640 0.008 0.000 0.212 54 D C 1.764 178.104 176.300 0.068 0.000 0.968 54 D CA 0.618 54.650 54.000 0.053 0.000 0.882 54 D CB -0.274 40.553 40.800 0.045 0.000 0.918 54 D HN 0.301 nan 8.370 nan 0.000 0.503 55 I N 0.505 121.111 120.570 0.061 0.000 2.454 55 I HA -0.184 3.990 4.170 0.008 0.000 0.254 55 I C 1.928 178.088 176.117 0.071 0.000 1.156 55 I CA 0.731 62.080 61.300 0.082 0.000 1.433 55 I CB 0.049 38.055 38.000 0.010 0.000 1.082 55 I HN -0.052 nan 8.210 nan 0.000 0.432 56 I N 0.113 120.697 120.570 0.024 0.000 2.142 56 I HA -0.291 3.883 4.170 0.008 0.000 0.240 56 I C 2.568 178.750 176.117 0.108 0.000 1.078 56 I CA 1.407 62.721 61.300 0.023 0.000 1.343 56 I CB -0.618 37.387 38.000 0.008 0.000 1.046 56 I HN 0.248 nan 8.210 nan 0.000 0.405 57 A N 0.056 122.930 122.820 0.091 0.000 1.930 57 A HA -0.254 4.071 4.320 0.008 0.000 0.217 57 A C 2.287 179.929 177.584 0.098 0.000 1.175 57 A CA 1.810 53.897 52.037 0.084 0.000 0.627 57 A CB -0.627 18.409 19.000 0.059 0.000 0.815 57 A HN 0.513 nan 8.150 nan 0.000 0.443 58 E N -1.255 119.020 120.200 0.125 0.000 2.077 58 E HA -0.199 4.156 4.350 0.008 0.000 0.193 58 E C 1.638 178.302 176.600 0.107 0.000 0.989 58 E CA 1.306 57.767 56.400 0.102 0.000 0.800 58 E CB -0.242 29.537 29.700 0.131 0.000 0.746 58 E HN 0.537 nan 8.360 nan 0.000 0.452 59 F N 0.952 120.911 119.950 0.016 0.000 2.113 59 F HA -0.044 4.487 4.527 0.007 0.000 0.297 59 F C 2.671 178.523 175.800 0.086 0.000 1.103 59 F CA 1.398 59.467 58.000 0.114 0.000 1.248 59 F CB -0.456 38.680 39.000 0.226 0.000 0.999 59 F HN -0.040 nan 8.300 nan 0.000 0.475 60 R N 0.399 121.057 120.500 0.263 0.000 2.091 60 R HA -0.198 4.147 4.340 0.008 0.000 0.238 60 R C 2.412 178.747 176.300 0.059 0.000 1.136 60 R CA 1.716 57.909 56.100 0.155 0.000 0.959 60 R CB -0.220 30.147 30.300 0.112 0.000 0.856 60 R HN 0.147 nan 8.270 nan 0.000 0.437 61 K N 0.184 120.587 120.400 0.005 0.000 2.007 61 K HA -0.180 4.144 4.320 0.008 0.000 0.206 61 K C 2.209 178.721 176.600 -0.147 0.000 1.047 61 K CA 1.417 57.673 56.287 -0.053 0.000 0.937 61 K CB -0.135 32.334 32.500 -0.051 0.000 0.718 61 K HN 0.061 nan 8.250 nan 0.000 0.438 62 R N -0.604 119.712 120.500 -0.307 0.000 2.096 62 R HA -0.101 4.243 4.340 0.008 0.000 0.235 62 R C 1.682 177.595 176.300 -0.645 0.000 1.127 62 R CA 1.769 57.519 56.100 -0.583 0.000 0.968 62 R CB -0.088 29.640 30.300 -0.953 0.000 0.861 62 R HN 0.198 nan 8.270 nan 0.000 0.440 63 F N -1.180 118.717 119.950 -0.088 0.000 2.704 63 F HA 0.336 4.867 4.527 0.006 0.000 0.304 63 F C 1.346 177.130 175.800 -0.027 0.000 1.094 63 F CA 0.080 58.035 58.000 -0.074 0.000 1.275 63 F CB 0.895 39.834 39.000 -0.101 0.000 1.073 63 F HN 0.196 nan 8.300 nan 0.000 0.586 64 G N 1.174 110.029 108.800 0.092 0.000 2.341 64 G HA2 -0.304 3.660 3.960 0.008 0.000 0.292 64 G HA3 -0.304 3.660 3.960 0.008 0.000 0.292 64 G C 0.055 175.013 174.900 0.097 0.000 1.021 64 G CA 0.245 45.387 45.100 0.071 0.000 0.905 64 G HN 0.388 nan 8.290 nan 0.000 0.508 65 C N -0.888 118.499 119.300 0.144 0.000 2.548 65 C HA 0.881 5.346 4.460 0.008 0.000 0.412 65 C C 0.995 176.047 174.990 0.103 0.000 1.588 65 C CA -1.023 58.069 59.018 0.123 0.000 1.861 65 C CB 1.577 29.408 27.740 0.152 0.000 1.983 65 C HN 0.655 nan 8.230 nan 0.000 0.497 66 R N 1.262 121.813 120.500 0.085 0.000 2.474 66 R HA 0.560 4.905 4.340 0.008 0.000 0.295 66 R C -1.476 174.863 176.300 0.065 0.000 0.980 66 R CA -0.244 55.896 56.100 0.067 0.000 0.934 66 R CB 0.740 31.072 30.300 0.053 0.000 1.101 66 R HN 0.586 nan 8.270 nan 0.000 0.469 67 I N 6.160 126.759 120.570 0.048 0.000 2.389 67 I HA 0.371 4.546 4.170 0.008 0.000 0.288 67 I C 0.223 176.313 176.117 -0.045 0.000 0.999 67 I CA -0.817 60.488 61.300 0.008 0.000 1.129 67 I CB 1.635 39.642 38.000 0.012 0.000 1.288 67 I HN 0.514 nan 8.210 nan 0.000 0.444 68 I N 5.140 125.643 120.570 -0.112 0.000 2.321 68 I HA 0.381 4.556 4.170 0.008 0.000 0.291 68 I C 0.601 176.539 176.117 -0.299 0.000 0.998 68 I CA -0.599 60.585 61.300 -0.193 0.000 1.227 68 I CB 1.755 39.576 38.000 -0.299 0.000 1.368 68 I HN 0.618 nan 8.210 nan 0.000 0.466 69 A N 4.901 127.473 122.820 -0.413 0.000 2.310 69 A HA 0.151 4.476 4.320 0.008 0.000 0.300 69 A C -0.023 177.100 177.584 -0.768 0.000 1.269 69 A CA -0.326 51.211 52.037 -0.834 0.000 0.909 69 A CB -0.011 18.190 19.000 -1.331 0.000 1.144 69 A HN 0.684 nan 8.150 nan 0.000 0.540 70 D N 3.143 123.212 120.400 -0.551 0.000 2.558 70 D HA 0.236 4.881 4.640 0.008 0.000 0.221 70 D C -0.261 175.969 176.300 -0.117 0.000 1.143 70 D CA -0.174 53.660 54.000 -0.278 0.000 1.010 70 D CB -0.310 40.394 40.800 -0.159 0.000 1.068 70 D HN 0.350 nan 8.370 nan 0.000 0.511 71 F N 1.233 120.972 119.950 -0.353 0.000 2.731 71 F HA 0.235 4.766 4.527 0.007 0.000 0.298 71 F C 1.322 177.087 175.800 -0.059 0.000 1.106 71 F CA -0.497 57.231 58.000 -0.453 0.000 1.329 71 F CB -0.308 38.423 39.000 -0.448 0.000 1.100 71 F HN 0.181 nan 8.300 nan 0.000 0.592 72 K N 1.162 121.623 120.400 0.102 0.000 3.490 72 K HA -0.160 4.164 4.320 0.008 0.000 0.273 72 K C -0.343 176.379 176.600 0.203 0.000 0.916 72 K CA -0.132 56.186 56.287 0.052 0.000 0.718 72 K CB -1.441 31.051 32.500 -0.013 0.000 1.477 72 K HN -0.047 nan 8.250 nan 0.000 0.452 73 V N 0.468 120.478 119.914 0.159 0.000 2.617 73 V HA 0.092 4.216 4.120 0.008 0.000 0.304 73 V C 1.133 177.284 176.094 0.095 0.000 1.040 73 V CA 1.197 63.582 62.300 0.143 0.000 1.149 73 V CB 1.167 33.046 31.823 0.093 0.000 0.914 73 V HN 0.584 nan 8.190 nan 0.000 0.487 74 A N 4.678 127.528 122.820 0.050 0.000 3.106 74 A HA 0.418 4.743 4.320 0.008 0.000 0.227 74 A C 0.121 177.652 177.584 -0.090 0.000 0.920 74 A CA -0.612 51.362 52.037 -0.105 0.000 1.088 74 A CB -0.148 18.774 19.000 -0.130 0.000 1.233 74 A HN 0.727 nan 8.150 nan 0.000 0.503 75 N N 0.077 118.747 118.700 -0.050 0.000 2.813 75 N HA 0.571 5.316 4.740 0.008 0.000 0.320 75 N C 0.308 175.795 175.510 -0.039 0.000 1.315 75 N CA -0.500 52.530 53.050 -0.034 0.000 0.871 75 N CB 1.000 39.479 38.487 -0.014 0.000 1.241 75 N HN 0.566 nan 8.380 nan 0.000 0.602 76 I N -1.614 118.942 120.570 -0.024 0.000 3.004 76 I HA 0.232 4.406 4.170 0.008 0.000 0.287 76 I C -1.687 174.422 176.117 -0.014 0.000 1.144 76 I CA -1.473 59.815 61.300 -0.019 0.000 1.353 76 I CB 0.112 38.105 38.000 -0.012 0.000 1.417 76 I HN 0.231 nan 8.210 nan 0.000 0.602 77 P HA -0.172 nan 4.420 nan 0.000 0.215 77 P C 1.135 178.436 177.300 0.002 0.000 1.157 77 P CA 1.685 64.783 63.100 -0.002 0.000 0.874 77 P CB 0.106 31.807 31.700 0.001 0.000 0.790 78 E N -1.429 118.772 120.200 0.001 0.000 2.110 78 E HA -0.117 4.237 4.350 0.008 0.000 0.193 78 E C 1.962 178.563 176.600 0.002 0.000 0.988 78 E CA 1.563 57.965 56.400 0.003 0.000 0.804 78 E CB -1.112 28.589 29.700 0.001 0.000 0.745 78 E HN 0.228 nan 8.360 nan 0.000 0.458 79 T N 0.575 115.127 114.554 -0.002 0.000 2.896 79 T HA -0.046 4.309 4.350 0.008 0.000 0.263 79 T C 1.470 176.170 174.700 0.000 0.000 1.050 79 T CA 0.933 63.030 62.100 -0.004 0.000 1.140 79 T CB -0.201 68.661 68.868 -0.010 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.370 120.071 118.700 0.002 0.000 2.120 80 N HA -0.068 4.677 4.740 0.008 0.000 0.188 80 N C 1.877 177.393 175.510 0.011 0.000 1.024 80 N CA 1.000 54.055 53.050 0.009 0.000 0.852 80 N CB -0.233 38.258 38.487 0.006 0.000 1.003 80 N HN 0.526 nan 8.380 nan 0.000 0.424 81 E N 0.588 120.797 120.200 0.015 0.000 2.085 81 E HA -0.146 4.209 4.350 0.008 0.000 0.194 81 E C 1.708 178.319 176.600 0.019 0.000 0.994 81 E CA 1.005 57.420 56.400 0.025 0.000 0.801 81 E CB 0.012 29.728 29.700 0.027 0.000 0.743 81 E HN 0.387 nan 8.360 nan 0.000 0.453 82 K N 0.359 120.765 120.400 0.011 0.000 2.057 82 K HA -0.101 4.224 4.320 0.008 0.000 0.206 82 K C 2.161 178.761 176.600 0.000 0.000 1.050 82 K CA 0.947 57.239 56.287 0.008 0.000 0.935 82 K CB -0.072 32.430 32.500 0.003 0.000 0.715 82 K HN 0.120 nan 8.250 nan 0.000 0.439 83 I N 0.682 121.251 120.570 -0.001 0.000 2.252 83 I HA -0.336 3.839 4.170 0.008 0.000 0.245 83 I C 2.372 178.462 176.117 -0.046 0.000 1.102 83 I CA 0.901 62.204 61.300 0.006 0.000 1.385 83 I CB -0.312 37.711 38.000 0.037 0.000 1.064 83 I HN 0.247 nan 8.210 nan 0.000 0.414 84 C N 0.188 119.430 119.300 -0.096 0.000 2.429 84 C HA -0.147 4.318 4.460 0.008 0.000 0.277 84 C C 2.952 177.761 174.990 -0.302 0.000 1.262 84 C CA 0.808 59.640 59.018 -0.312 0.000 1.733 84 C CB -1.157 26.494 27.740 -0.148 0.000 2.010 84 C HN 0.452 nan 8.230 nan 0.000 0.483 85 R N 1.017 121.490 120.500 -0.044 0.000 2.096 85 R HA -0.098 4.247 4.340 0.008 0.000 0.235 85 R C 2.172 178.490 176.300 0.029 0.000 1.127 85 R CA 1.609 57.741 56.100 0.055 0.000 0.968 85 R CB -0.318 30.023 30.300 0.068 0.000 0.861 85 R HN 0.491 nan 8.270 nan 0.000 0.440 86 A N -0.418 122.401 122.820 -0.002 0.000 1.930 86 A HA -0.084 4.241 4.320 0.008 0.000 0.217 86 A C 2.066 179.661 177.584 0.019 0.000 1.175 86 A CA 1.775 53.824 52.037 0.021 0.000 0.627 86 A CB -0.558 18.457 19.000 0.024 0.000 0.815 86 A HN 0.408 nan 8.150 nan 0.000 0.443 87 T N -0.494 114.021 114.554 -0.065 0.000 2.812 87 T HA -0.031 4.323 4.350 0.008 0.000 0.264 87 T C 1.428 176.072 174.700 -0.094 0.000 1.042 87 T CA 1.346 63.387 62.100 -0.098 0.000 1.140 87 T CB -0.358 68.351 68.868 -0.265 0.000 0.870 87 T HN 0.398 nan 8.240 nan 0.000 0.445 88 F N 1.621 121.592 119.950 0.036 0.000 2.259 88 F HA 0.206 4.738 4.527 0.008 0.000 0.298 88 F C 2.238 178.051 175.800 0.021 0.000 1.088 88 F CA 0.108 58.117 58.000 0.015 0.000 1.358 88 F CB -0.577 38.431 39.000 0.013 0.000 1.040 88 F HN 0.078 nan 8.300 nan 0.000 0.505 89 K N 0.793 121.303 120.400 0.185 0.000 2.147 89 K HA -0.108 4.216 4.320 0.008 0.000 0.205 89 K C 1.971 178.629 176.600 0.095 0.000 1.049 89 K CA 1.193 57.551 56.287 0.118 0.000 0.936 89 K CB -0.214 32.337 32.500 0.085 0.000 0.722 89 K HN 0.166 nan 8.250 nan 0.000 0.446 90 A N -0.068 122.808 122.820 0.092 0.000 2.206 90 A HA 0.169 4.494 4.320 0.008 0.000 0.211 90 A C 1.401 179.032 177.584 0.078 0.000 1.158 90 A CA 0.939 53.022 52.037 0.077 0.000 0.761 90 A CB -0.385 18.661 19.000 0.077 0.000 0.801 90 A HN 0.606 nan 8.150 nan 0.000 0.473 91 G N -2.389 106.473 108.800 0.103 0.000 2.179 91 G HA2 0.144 4.109 3.960 0.008 0.000 0.220 91 G HA3 0.144 4.109 3.960 0.008 0.000 0.220 91 G C 0.428 175.390 174.900 0.103 0.000 0.990 91 G CA 0.120 45.276 45.100 0.094 0.000 0.646 91 G HN 1.527 nan 8.290 nan 0.000 0.517 92 A N 0.313 123.207 122.820 0.123 0.000 2.445 92 A HA 0.521 4.846 4.320 0.008 0.000 0.242 92 A C 1.156 178.854 177.584 0.190 0.000 1.075 92 A CA 0.882 52.984 52.037 0.108 0.000 0.777 92 A CB 0.284 19.291 19.000 0.010 0.000 1.013 92 A HN 0.230 nan 8.150 nan 0.000 0.493 93 D N 0.383 120.850 120.400 0.111 0.000 2.249 93 D HA 0.285 4.929 4.640 0.008 0.000 0.205 93 D C 0.654 177.031 176.300 0.129 0.000 0.962 93 D CA 1.659 55.707 54.000 0.080 0.000 0.860 93 D CB 0.323 41.155 40.800 0.055 0.000 0.955 93 D HN 0.709 nan 8.370 nan 0.000 0.505 94 A N 0.195 123.148 122.820 0.221 0.000 2.610 94 A HA 0.659 4.984 4.320 0.008 0.000 0.291 94 A C -1.627 176.098 177.584 0.234 0.000 1.086 94 A CA -0.608 51.627 52.037 0.329 0.000 0.677 94 A CB 1.789 21.025 19.000 0.393 0.000 1.278 94 A HN 0.070 nan 8.150 nan 0.000 0.414 95 I N 0.594 121.313 120.570 0.248 0.000 2.647 95 I HA 0.606 4.780 4.170 0.008 0.000 0.295 95 I C -1.393 174.752 176.117 0.047 0.000 1.078 95 I CA -1.202 60.081 61.300 -0.028 0.000 1.048 95 I CB 1.606 39.500 38.000 -0.177 0.000 1.239 95 I HN 0.628 nan 8.210 nan 0.000 0.421 96 I N 7.009 127.539 120.570 -0.067 0.000 2.365 96 I HA 0.390 4.564 4.170 0.008 0.000 0.291 96 I C -0.743 175.372 176.117 -0.003 0.000 1.004 96 I CA -0.674 60.623 61.300 -0.005 0.000 1.311 96 I CB 1.564 39.512 38.000 -0.087 0.000 1.401 96 I HN 0.194 nan 8.210 nan 0.000 0.491 97 V N 5.295 125.218 119.914 0.016 0.000 2.588 97 V HA 0.308 4.433 4.120 0.008 0.000 0.304 97 V C -0.033 176.060 176.094 -0.001 0.000 1.042 97 V CA -0.818 61.492 62.300 0.016 0.000 0.877 97 V CB 1.784 33.624 31.823 0.028 0.000 0.996 97 V HN 0.575 nan 8.190 nan 0.000 0.425 98 H N 2.441 121.500 119.070 -0.017 0.000 2.732 98 H HA 0.201 4.761 4.556 0.008 0.000 0.351 98 H C 1.072 176.339 175.328 -0.102 0.000 1.090 98 H CA 0.984 57.007 56.048 -0.043 0.000 1.431 98 H CB 1.938 31.567 29.762 -0.221 0.000 1.447 98 H HN 0.845 nan 8.280 nan 0.000 0.582 99 G N 3.099 112.001 108.800 0.170 0.000 2.662 99 G HA2 -0.163 3.801 3.960 0.008 0.000 0.212 99 G HA3 -0.163 3.801 3.960 0.008 0.000 0.212 99 G C 1.409 176.359 174.900 0.082 0.000 1.141 99 G CA 0.049 45.211 45.100 0.103 0.000 0.797 99 G HN 0.628 nan 8.290 nan 0.000 0.531 100 F N 2.155 122.190 119.950 0.143 0.000 2.202 100 F HA 0.107 4.639 4.527 0.007 0.000 0.301 100 F C -0.386 175.433 175.800 0.031 0.000 1.082 100 F CA 0.260 58.300 58.000 0.067 0.000 1.313 100 F CB -1.589 37.429 39.000 0.030 0.000 1.024 100 F HN 0.031 nan 8.300 nan 0.000 0.495 101 P HA 0.211 nan 4.420 nan 0.000 0.234 101 P C 0.449 177.711 177.300 -0.063 0.000 1.167 101 P CA 1.362 64.320 63.100 -0.237 0.000 0.763 101 P CB -0.197 31.278 31.700 -0.375 0.000 0.835 102 G N -1.485 107.299 108.800 -0.026 0.000 2.541 102 G HA2 0.072 4.036 3.960 0.008 0.000 0.686 102 G HA3 0.072 4.036 3.960 0.008 0.000 0.686 102 G C 0.674 175.578 174.900 0.006 0.000 1.286 102 G CA -0.451 44.656 45.100 0.011 0.000 0.894 102 G HN 0.079 nan 8.290 nan 0.000 0.575 103 A N -0.437 122.394 122.820 0.018 0.000 1.968 103 A HA 0.132 4.456 4.320 0.008 0.000 0.217 103 A C 2.112 179.702 177.584 0.010 0.000 1.169 103 A CA 2.474 54.522 52.037 0.018 0.000 0.638 103 A CB -0.526 18.489 19.000 0.025 0.000 0.812 103 A HN 1.305 nan 8.150 nan 0.000 0.446 104 D N -0.169 120.235 120.400 0.007 0.000 2.144 104 D HA -0.090 4.555 4.640 0.008 0.000 0.200 104 D C 1.802 178.102 176.300 -0.000 0.000 0.978 104 D CA 1.572 55.575 54.000 0.005 0.000 0.833 104 D CB -0.912 39.891 40.800 0.004 0.000 0.961 104 D HN 0.276 nan 8.370 nan 0.000 0.470 105 S N -0.260 115.433 115.700 -0.011 0.000 2.382 105 S HA -0.073 4.402 4.470 0.008 0.000 0.228 105 S C 2.190 176.784 174.600 -0.011 0.000 1.027 105 S CA 0.836 59.024 58.200 -0.021 0.000 0.991 105 S CB -0.210 62.958 63.200 -0.053 0.000 0.823 105 S HN 0.193 nan 8.310 nan 0.000 0.469 106 V N 1.732 121.642 119.914 -0.007 0.000 2.379 106 V HA -0.074 4.051 4.120 0.008 0.000 0.245 106 V C 2.461 178.561 176.094 0.011 0.000 1.044 106 V CA 1.613 63.914 62.300 0.002 0.000 1.036 106 V CB -0.561 31.264 31.823 0.005 0.000 0.664 106 V HN 0.272 nan 8.190 nan 0.000 0.453 107 R N 1.422 121.928 120.500 0.011 0.000 2.127 107 R HA -0.098 4.246 4.340 0.008 0.000 0.238 107 R C 2.078 178.391 176.300 0.022 0.000 1.134 107 R CA 1.848 57.957 56.100 0.015 0.000 0.975 107 R CB -0.955 29.353 30.300 0.013 0.000 0.865 107 R HN 0.443 nan 8.270 nan 0.000 0.447 108 A N -0.476 122.356 122.820 0.021 0.000 1.933 108 A HA -0.168 4.156 4.320 0.008 0.000 0.218 108 A C 2.475 180.086 177.584 0.046 0.000 1.175 108 A CA 1.648 53.701 52.037 0.028 0.000 0.628 108 A CB -0.977 18.034 19.000 0.019 0.000 0.814 108 A HN 0.546 nan 8.150 nan 0.000 0.444 109 C N -0.932 118.396 119.300 0.048 0.000 2.476 109 C HA 0.040 4.505 4.460 0.008 0.000 0.278 109 C C 2.591 177.646 174.990 0.108 0.000 1.274 109 C CA 0.778 59.844 59.018 0.081 0.000 1.713 109 C CB -1.484 26.296 27.740 0.067 0.000 2.039 109 C HN 0.625 nan 8.230 nan 0.000 0.484 110 L N 1.450 122.710 121.223 0.062 0.000 2.079 110 L HA -0.168 4.177 4.340 0.008 0.000 0.210 110 L C 2.336 179.232 176.870 0.043 0.000 1.081 110 L CA 1.332 56.197 54.840 0.043 0.000 0.752 110 L CB -0.737 41.330 42.059 0.012 0.000 0.896 110 L HN 0.429 nan 8.230 nan 0.000 0.433 111 N N -0.296 118.432 118.700 0.045 0.000 2.142 111 N HA -0.132 4.612 4.740 0.008 0.000 0.186 111 N C 1.890 177.435 175.510 0.058 0.000 1.023 111 N CA 1.222 54.295 53.050 0.039 0.000 0.852 111 N CB -0.441 38.066 38.487 0.034 0.000 0.998 111 N HN 0.112 nan 8.380 nan 0.000 0.424 112 V N 1.553 121.529 119.914 0.104 0.000 2.358 112 V HA -0.148 3.977 4.120 0.008 0.000 0.246 112 V C 2.408 178.599 176.094 0.162 0.000 1.047 112 V CA 1.679 64.075 62.300 0.160 0.000 1.035 112 V CB -0.981 30.976 31.823 0.224 0.000 0.658 112 V HN 0.278 nan 8.190 nan 0.000 0.452 113 A N -0.220 122.699 122.820 0.166 0.000 1.933 113 A HA -0.287 4.038 4.320 0.008 0.000 0.218 113 A C 2.285 179.787 177.584 -0.137 0.000 1.175 113 A CA 2.069 54.050 52.037 -0.095 0.000 0.628 113 A CB -0.484 18.503 19.000 -0.023 0.000 0.814 113 A HN 0.656 nan 8.150 nan 0.000 0.444 114 E N -0.073 120.097 120.200 -0.050 0.000 2.072 114 E HA -0.214 4.140 4.350 0.008 0.000 0.191 114 E C 1.841 178.411 176.600 -0.051 0.000 0.985 114 E CA 1.303 57.671 56.400 -0.054 0.000 0.801 114 E CB -0.158 29.527 29.700 -0.025 0.000 0.750 114 E HN 0.742 nan 8.360 nan 0.000 0.452 115 E N -0.212 119.975 120.200 -0.023 0.000 2.110 115 E HA -0.151 4.204 4.350 0.008 0.000 0.193 115 E C 1.753 178.333 176.600 -0.033 0.000 0.988 115 E CA 1.258 57.650 56.400 -0.012 0.000 0.804 115 E CB 0.004 29.717 29.700 0.022 0.000 0.745 115 E HN 0.401 nan 8.360 nan 0.000 0.458 116 M N -0.863 118.693 119.600 -0.072 0.000 2.371 116 M HA 0.202 4.687 4.480 0.008 0.000 0.246 116 M C 0.747 176.932 176.300 -0.192 0.000 1.103 116 M CA 0.304 55.538 55.300 -0.111 0.000 1.010 116 M CB 1.155 33.705 32.600 -0.082 0.000 1.457 116 M HN 0.197 nan 8.290 nan 0.000 0.486 117 G N 2.114 110.799 108.800 -0.191 0.000 2.198 117 G HA2 -0.201 3.763 3.960 0.008 0.000 0.257 117 G HA3 -0.201 3.763 3.960 0.008 0.000 0.257 117 G C -0.091 174.651 174.900 -0.264 0.000 1.042 117 G CA -0.020 44.972 45.100 -0.180 0.000 0.791 117 G HN 0.340 nan 8.290 nan 0.000 0.502 118 R N -0.513 119.732 120.500 -0.426 0.000 3.084 118 R HA 0.774 5.119 4.340 0.008 0.000 0.234 118 R C 0.055 176.147 176.300 -0.346 0.000 1.433 118 R CA -0.748 55.028 56.100 -0.540 0.000 1.053 118 R CB 0.610 30.090 30.300 -1.367 0.000 1.449 118 R HN 0.440 nan 8.270 nan 0.000 0.505 119 E N 0.032 120.109 120.200 -0.204 0.000 2.312 119 E HA 0.492 4.847 4.350 0.008 0.000 0.267 119 E C -1.008 175.667 176.600 0.125 0.000 0.894 119 E CA -0.959 55.413 56.400 -0.046 0.000 0.773 119 E CB 2.847 32.530 29.700 -0.027 0.000 1.241 119 E HN 0.022 nan 8.360 nan 0.000 0.432 120 V N 2.602 122.547 119.914 0.051 0.000 2.459 120 V HA 0.375 4.499 4.120 0.008 0.000 0.295 120 V C -1.044 175.042 176.094 -0.014 0.000 1.029 120 V CA -0.601 61.764 62.300 0.109 0.000 0.874 120 V CB 0.811 32.661 31.823 0.046 0.000 0.985 120 V HN 0.508 nan 8.190 nan 0.000 0.438 121 F N 4.567 124.497 119.950 -0.033 0.000 2.427 121 F HA 0.559 5.091 4.527 0.009 0.000 0.346 121 F C -0.100 175.630 175.800 -0.116 0.000 1.120 121 F CA -0.651 57.303 58.000 -0.076 0.000 1.033 121 F CB 1.696 40.682 39.000 -0.024 0.000 1.126 121 F HN 0.285 nan 8.300 nan 0.000 0.462 122 L N 5.710 126.872 121.223 -0.103 0.000 2.257 122 L HA 0.478 4.823 4.340 0.008 0.000 0.290 122 L C -0.930 175.978 176.870 0.064 0.000 1.044 122 L CA -0.622 54.180 54.840 -0.064 0.000 0.810 122 L CB 0.702 42.643 42.059 -0.196 0.000 1.193 122 L HN 0.527 nan 8.230 nan 0.000 0.425 123 L N 5.285 126.545 121.223 0.061 0.000 2.319 123 L HA 0.418 4.763 4.340 0.008 0.000 0.280 123 L C 0.962 177.929 176.870 0.161 0.000 1.099 123 L CA 0.910 55.794 54.840 0.072 0.000 0.828 123 L CB 0.992 42.990 42.059 -0.100 0.000 1.150 123 L HN 0.931 nan 8.230 nan 0.000 0.442 124 T N 0.848 115.517 114.554 0.191 0.000 3.395 124 T HA 0.210 4.564 4.350 0.008 0.000 0.230 124 T C 0.462 175.285 174.700 0.205 0.000 0.958 124 T CA -0.039 62.187 62.100 0.210 0.000 1.377 124 T CB -0.336 68.644 68.868 0.187 0.000 1.124 124 T HN 0.571 nan 8.240 nan 0.000 0.425 125 E N 0.450 120.738 120.200 0.147 0.000 2.191 125 E HA 0.503 4.858 4.350 0.008 0.000 0.278 125 E C -0.792 175.884 176.600 0.127 0.000 0.972 125 E CA -0.563 55.910 56.400 0.121 0.000 0.804 125 E CB 1.202 30.938 29.700 0.059 0.000 1.110 125 E HN 0.382 nan 8.360 nan 0.000 0.394 126 M N 1.719 121.409 119.600 0.150 0.000 2.368 126 M HA 0.118 4.603 4.480 0.008 0.000 0.311 126 M C 1.197 177.567 176.300 0.116 0.000 1.168 126 M CA -0.191 55.227 55.300 0.197 0.000 1.044 126 M CB 1.459 34.294 32.600 0.392 0.000 1.506 126 M HN 0.665 nan 8.290 nan 0.000 0.475 127 S N -1.256 114.551 115.700 0.179 0.000 2.524 127 S HA 0.026 4.501 4.470 0.008 0.000 0.216 127 S C 0.560 175.211 174.600 0.086 0.000 0.987 127 S CA -0.254 58.007 58.200 0.101 0.000 0.909 127 S CB -0.397 62.861 63.200 0.097 0.000 0.781 127 S HN 0.767 nan 8.310 nan 0.000 0.521 128 H N 0.884 119.973 119.070 0.031 0.000 2.544 128 H HA 0.439 5.000 4.556 0.008 0.000 0.365 128 H C -2.349 172.984 175.328 0.008 0.000 1.268 128 H CA -1.868 54.193 56.048 0.022 0.000 1.400 128 H CB -0.502 29.280 29.762 0.032 0.000 1.538 128 H HN -0.094 nan 8.280 nan 0.000 0.597 129 P HA -0.094 nan 4.420 nan 0.000 0.216 129 P C 1.684 178.848 177.300 -0.226 0.000 1.153 129 P CA 2.310 65.333 63.100 -0.128 0.000 0.858 129 P CB -0.368 31.313 31.700 -0.032 0.000 0.789 130 G N -0.243 108.426 108.800 -0.218 0.000 2.498 130 G HA2 -0.168 3.797 3.960 0.008 0.000 0.219 130 G HA3 -0.168 3.797 3.960 0.008 0.000 0.219 130 G C 1.525 176.238 174.900 -0.312 0.000 1.119 130 G CA 0.641 45.646 45.100 -0.159 0.000 0.766 130 G HN 0.330 nan 8.290 nan 0.000 0.552 131 A N 0.776 123.190 122.820 -0.677 0.000 2.125 131 A HA 0.029 4.354 4.320 0.008 0.000 0.219 131 A C 2.035 179.487 177.584 -0.220 0.000 1.156 131 A CA 1.470 53.278 52.037 -0.382 0.000 0.671 131 A CB -0.224 18.551 19.000 -0.376 0.000 0.794 131 A HN 0.477 nan 8.150 nan 0.000 0.459 132 E N -0.693 119.366 120.200 -0.236 0.000 2.347 132 E HA -0.072 4.282 4.350 0.008 0.000 0.196 132 E C 1.803 178.255 176.600 -0.247 0.000 1.008 132 E CA 0.708 56.995 56.400 -0.189 0.000 0.852 132 E CB -0.196 29.407 29.700 -0.162 0.000 0.783 132 E HN 0.697 nan 8.360 nan 0.000 0.505 133 M N -0.796 118.590 119.600 -0.357 0.000 2.123 133 M HA -0.061 4.423 4.480 0.008 0.000 0.263 133 M C 1.157 176.943 176.300 -0.856 0.000 1.069 133 M CA 1.759 56.647 55.300 -0.686 0.000 1.133 133 M CB 0.080 32.111 32.600 -0.948 0.000 1.356 133 M HN 0.126 nan 8.290 nan 0.000 0.415 134 F N -1.960 117.942 119.950 -0.081 0.000 2.658 134 F HA 0.248 4.779 4.527 0.007 0.000 0.293 134 F C 1.831 177.582 175.800 -0.082 0.000 0.986 134 F CA -0.306 57.642 58.000 -0.086 0.000 1.182 134 F CB 0.064 38.988 39.000 -0.128 0.000 0.965 134 F HN -0.132 nan 8.300 nan 0.000 0.659 135 I N 0.635 121.245 120.570 0.067 0.000 2.252 135 I HA -0.261 3.914 4.170 0.008 0.000 0.245 135 I C 2.566 178.712 176.117 0.048 0.000 1.102 135 I CA 1.463 62.796 61.300 0.055 0.000 1.385 135 I CB -0.340 37.700 38.000 0.066 0.000 1.064 135 I HN 0.236 nan 8.210 nan 0.000 0.414 136 Q N 1.079 120.878 119.800 -0.002 0.000 2.096 136 Q HA -0.199 4.146 4.340 0.008 0.000 0.204 136 Q C 2.197 178.199 176.000 0.003 0.000 0.982 136 Q CA 1.998 57.795 55.803 -0.010 0.000 0.850 136 Q CB -0.346 28.362 28.738 -0.051 0.000 0.901 136 Q HN 0.553 nan 8.270 nan 0.000 0.422 137 G N -0.419 108.382 108.800 0.003 0.000 2.470 137 G HA2 -0.145 3.819 3.960 0.008 0.000 0.220 137 G HA3 -0.145 3.819 3.960 0.008 0.000 0.220 137 G C 1.148 176.070 174.900 0.037 0.000 1.121 137 G CA 0.750 45.859 45.100 0.014 0.000 0.766 137 G HN 0.473 nan 8.290 nan 0.000 0.553 138 A N -0.061 122.795 122.820 0.059 0.000 2.343 138 A HA 0.708 5.033 4.320 0.008 0.000 0.223 138 A C 2.426 180.060 177.584 0.083 0.000 1.214 138 A CA 1.167 53.251 52.037 0.077 0.000 0.900 138 A CB -0.047 19.018 19.000 0.107 0.000 0.942 138 A HN 0.475 nan 8.150 nan 0.000 0.507 139 A N 0.779 123.643 122.820 0.074 0.000 1.933 139 A HA -0.175 4.150 4.320 0.008 0.000 0.218 139 A C 1.646 179.267 177.584 0.061 0.000 1.175 139 A CA 1.963 54.049 52.037 0.082 0.000 0.628 139 A CB -0.458 18.582 19.000 0.066 0.000 0.814 139 A HN 0.391 nan 8.150 nan 0.000 0.444 140 D N -0.151 120.269 120.400 0.034 0.000 2.117 140 D HA -0.116 4.529 4.640 0.008 0.000 0.197 140 D C 1.921 178.241 176.300 0.033 0.000 0.987 140 D CA 1.221 55.231 54.000 0.018 0.000 0.829 140 D CB -0.230 40.571 40.800 0.002 0.000 0.961 140 D HN 0.422 nan 8.370 nan 0.000 0.460 141 E N 0.186 120.413 120.200 0.045 0.000 2.150 141 E HA -0.063 4.292 4.350 0.008 0.000 0.193 141 E C 2.433 179.079 176.600 0.075 0.000 0.985 141 E CA 0.201 56.632 56.400 0.053 0.000 0.814 141 E CB -0.084 29.648 29.700 0.053 0.000 0.752 141 E HN 0.407 nan 8.360 nan 0.000 0.466 142 I N 1.036 121.664 120.570 0.098 0.000 2.315 142 I HA -0.233 3.942 4.170 0.008 0.000 0.248 142 I C 2.439 178.641 176.117 0.143 0.000 1.117 142 I CA 0.978 62.355 61.300 0.128 0.000 1.404 142 I CB -0.246 37.853 38.000 0.165 0.000 1.071 142 I HN -0.008 nan 8.210 nan 0.000 0.419 143 A N 0.733 123.626 122.820 0.122 0.000 1.902 143 A HA -0.247 4.078 4.320 0.008 0.000 0.217 143 A C 2.320 179.961 177.584 0.095 0.000 1.181 143 A CA 1.818 53.926 52.037 0.118 0.000 0.623 143 A CB -0.490 18.512 19.000 0.003 0.000 0.818 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 R N -0.142 120.393 120.500 0.058 0.000 2.081 144 R HA -0.069 4.276 4.340 0.008 0.000 0.235 144 R C 2.125 178.470 176.300 0.075 0.000 1.131 144 R CA 2.075 58.204 56.100 0.048 0.000 0.960 144 R CB -0.695 29.624 30.300 0.032 0.000 0.856 144 R HN 0.592 nan 8.270 nan 0.000 0.436 145 M N -0.587 119.065 119.600 0.085 0.000 2.108 145 M HA -0.088 4.396 4.480 0.008 0.000 0.261 145 M C 1.893 178.254 176.300 0.102 0.000 1.066 145 M CA 2.367 57.716 55.300 0.082 0.000 1.107 145 M CB -0.623 32.024 32.600 0.079 0.000 1.356 145 M HN 0.307 nan 8.290 nan 0.000 0.406 146 G N -0.127 108.769 108.800 0.160 0.000 2.446 146 G HA2 -0.204 3.761 3.960 0.008 0.000 0.217 146 G HA3 -0.204 3.761 3.960 0.008 0.000 0.217 146 G C 1.336 176.363 174.900 0.211 0.000 1.168 146 G CA 1.189 46.411 45.100 0.202 0.000 0.771 146 G HN 0.418 nan 8.290 nan 0.000 0.551 147 V N 1.374 121.416 119.914 0.213 0.000 2.343 147 V HA -0.161 3.964 4.120 0.008 0.000 0.247 147 V C 2.539 178.688 176.094 0.091 0.000 1.051 147 V CA 2.181 64.571 62.300 0.149 0.000 1.036 147 V CB -0.406 31.461 31.823 0.074 0.000 0.654 147 V HN 0.289 nan 8.190 nan 0.000 0.451 148 D N -0.014 120.430 120.400 0.072 0.000 2.178 148 D HA -0.088 4.557 4.640 0.008 0.000 0.201 148 D C 1.905 178.231 176.300 0.043 0.000 0.980 148 D CA 1.098 55.127 54.000 0.049 0.000 0.842 148 D CB -0.092 40.733 40.800 0.043 0.000 0.948 148 D HN 0.369 nan 8.370 nan 0.000 0.472 149 L N -0.724 120.528 121.223 0.049 0.000 2.558 149 L HA 0.164 4.509 4.340 0.008 0.000 0.225 149 L C 1.454 178.339 176.870 0.024 0.000 1.128 149 L CA 0.399 55.258 54.840 0.032 0.000 0.868 149 L CB 0.039 42.114 42.059 0.026 0.000 1.006 149 L HN 0.105 nan 8.230 nan 0.000 0.454 150 G N 0.056 108.879 108.800 0.039 0.000 2.141 150 G HA2 -0.243 3.722 3.960 0.008 0.000 0.242 150 G HA3 -0.243 3.722 3.960 0.008 0.000 0.242 150 G C 0.267 175.174 174.900 0.012 0.000 0.982 150 G CA -0.004 45.114 45.100 0.030 0.000 0.662 150 G HN 0.077 nan 8.290 nan 0.000 0.527 151 V N 0.804 120.721 119.914 0.004 0.000 2.673 151 V HA 0.253 4.378 4.120 0.008 0.000 0.303 151 V C 1.304 177.366 176.094 -0.054 0.000 1.046 151 V CA 0.779 63.010 62.300 -0.117 0.000 1.126 151 V CB 1.417 33.079 31.823 -0.269 0.000 0.934 151 V HN 0.269 nan 8.190 nan 0.000 0.487 152 K N 2.444 122.761 120.400 -0.137 0.000 2.402 152 K HA 0.294 4.618 4.320 0.008 0.000 0.204 152 K C -0.111 176.474 176.600 -0.025 0.000 1.056 152 K CA 0.015 56.310 56.287 0.013 0.000 1.069 152 K CB 0.455 32.944 32.500 -0.019 0.000 0.888 152 K HN 0.578 nan 8.250 nan 0.000 0.546 153 N N 0.473 118.943 118.700 -0.384 0.000 2.296 153 N HA 0.321 5.066 4.740 0.008 0.000 0.294 153 N C -1.198 173.978 175.510 -0.557 0.000 1.033 153 N CA -0.348 52.415 53.050 -0.479 0.000 0.839 153 N CB 1.569 39.304 38.487 -1.254 0.000 1.395 153 N HN -0.142 nan 8.380 nan 0.000 0.479 154 Y N -0.505 119.789 120.300 -0.011 0.000 2.609 154 Y HA 0.567 5.121 4.550 0.008 0.000 0.342 154 Y C -0.228 175.776 175.900 0.173 0.000 1.058 154 Y CA -0.867 57.288 58.100 0.093 0.000 1.055 154 Y CB 1.789 40.273 38.460 0.041 0.000 1.292 154 Y HN 0.079 nan 8.280 nan 0.000 0.476 155 V N 1.141 121.228 119.914 0.289 0.000 2.638 155 V HA 0.935 5.060 4.120 0.008 0.000 0.306 155 V C -0.159 176.019 176.094 0.140 0.000 1.052 155 V CA -0.581 61.825 62.300 0.175 0.000 0.885 155 V CB 1.540 33.432 31.823 0.114 0.000 0.999 155 V HN 0.944 nan 8.190 nan 0.000 0.424 156 G N 3.809 112.665 108.800 0.094 0.000 2.694 156 G HA2 0.789 4.754 3.960 0.008 0.000 0.290 156 G HA3 0.789 4.754 3.960 0.008 0.000 0.290 156 G C -3.322 171.609 174.900 0.052 0.000 1.386 156 G CA -1.481 43.662 45.100 0.071 0.000 0.872 156 G HN 0.493 nan 8.290 nan 0.000 0.475 157 P HA 0.180 nan 4.420 nan 0.000 0.287 157 P C 0.639 177.958 177.300 0.031 0.000 1.281 157 P CA -0.057 63.064 63.100 0.036 0.000 0.781 157 P CB 2.103 33.819 31.700 0.028 0.000 0.903 158 S N 3.054 118.776 115.700 0.036 0.000 2.423 158 S HA -0.101 4.374 4.470 0.008 0.000 0.231 158 S C 1.627 176.246 174.600 0.033 0.000 1.014 158 S CA 1.968 60.192 58.200 0.040 0.000 0.965 158 S CB -1.009 62.210 63.200 0.032 0.000 0.785 158 S HN 0.617 nan 8.310 nan 0.000 0.495 159 T N -0.521 114.047 114.554 0.023 0.000 3.072 159 T HA 0.139 4.494 4.350 0.008 0.000 0.266 159 T C 0.782 175.484 174.700 0.002 0.000 1.127 159 T CA 0.302 62.410 62.100 0.013 0.000 1.107 159 T CB -0.267 68.607 68.868 0.011 0.000 0.910 159 T HN 0.341 nan 8.240 nan 0.000 0.513 160 R N 1.049 121.548 120.500 -0.002 0.000 2.629 160 R HA 0.276 4.620 4.340 0.008 0.000 0.275 160 R C -2.617 173.662 176.300 -0.034 0.000 1.719 160 R CA -1.684 54.403 56.100 -0.022 0.000 1.472 160 R CB 1.514 31.791 30.300 -0.038 0.000 1.237 160 R HN 0.133 nan 8.270 nan 0.000 0.589 161 P HA -0.227 nan 4.420 nan 0.000 0.220 161 P C 1.287 178.455 177.300 -0.221 0.000 1.148 161 P CA 1.014 64.108 63.100 -0.009 0.000 0.803 161 P CB 0.347 32.139 31.700 0.154 0.000 0.782 162 E N 0.189 120.298 120.200 -0.153 0.000 2.150 162 E HA -0.187 4.167 4.350 0.008 0.000 0.193 162 E C 1.673 178.134 176.600 -0.232 0.000 0.985 162 E CA 1.207 57.485 56.400 -0.204 0.000 0.814 162 E CB -0.643 28.994 29.700 -0.106 0.000 0.752 162 E HN 0.153 nan 8.360 nan 0.000 0.466 163 R N 0.274 120.675 120.500 -0.165 0.000 2.090 163 R HA 0.048 4.393 4.340 0.008 0.000 0.228 163 R C 2.462 178.658 176.300 -0.172 0.000 1.110 163 R CA 0.536 56.554 56.100 -0.135 0.000 0.973 163 R CB -0.977 29.276 30.300 -0.079 0.000 0.869 163 R HN 0.234 nan 8.270 nan 0.000 0.440 164 L N 0.934 122.035 121.223 -0.203 0.000 2.093 164 L HA -0.072 4.273 4.340 0.008 0.000 0.208 164 L C 2.407 179.048 176.870 -0.382 0.000 1.085 164 L CA 1.639 56.365 54.840 -0.191 0.000 0.755 164 L CB -0.705 41.309 42.059 -0.076 0.000 0.904 164 L HN 0.095 nan 8.230 nan 0.000 0.435 165 S N -0.869 114.352 115.700 -0.799 0.000 2.356 165 S HA -0.244 4.231 4.470 0.008 0.000 0.223 165 S C 2.284 176.662 174.600 -0.370 0.000 1.032 165 S CA 1.335 58.962 58.200 -0.955 0.000 1.005 165 S CB -0.292 62.194 63.200 -1.190 0.000 0.867 165 S HN 0.454 nan 8.310 nan 0.000 0.449 166 R N 0.872 121.205 120.500 -0.277 0.000 2.096 166 R HA 0.026 4.371 4.340 0.008 0.000 0.235 166 R C 2.163 178.385 176.300 -0.131 0.000 1.127 166 R CA 1.617 57.622 56.100 -0.159 0.000 0.968 166 R CB -1.160 29.065 30.300 -0.125 0.000 0.861 166 R HN 0.493 nan 8.270 nan 0.000 0.440 167 L N 0.492 121.633 121.223 -0.137 0.000 2.056 167 L HA -0.031 4.313 4.340 0.008 0.000 0.207 167 L C 2.256 179.039 176.870 -0.144 0.000 1.078 167 L CA 2.004 56.771 54.840 -0.122 0.000 0.749 167 L CB -0.688 41.318 42.059 -0.088 0.000 0.901 167 L HN 0.158 nan 8.230 nan 0.000 0.433 168 R N 0.365 120.799 120.500 -0.110 0.000 2.096 168 R HA -0.212 4.133 4.340 0.008 0.000 0.235 168 R C 2.259 178.521 176.300 -0.063 0.000 1.127 168 R CA 2.005 58.069 56.100 -0.060 0.000 0.968 168 R CB -0.718 29.613 30.300 0.051 0.000 0.861 168 R HN 0.673 nan 8.270 nan 0.000 0.440 169 E N -0.196 119.964 120.200 -0.068 0.000 2.110 169 E HA -0.183 4.171 4.350 0.008 0.000 0.193 169 E C 1.824 178.385 176.600 -0.065 0.000 0.988 169 E CA 1.677 58.046 56.400 -0.051 0.000 0.804 169 E CB -0.140 29.528 29.700 -0.054 0.000 0.745 169 E HN 0.510 nan 8.360 nan 0.000 0.458 170 I N 1.378 121.892 120.570 -0.093 0.000 2.286 170 I HA -0.193 3.982 4.170 0.008 0.000 0.245 170 I C 2.524 178.560 176.117 -0.134 0.000 1.104 170 I CA 0.912 62.153 61.300 -0.098 0.000 1.397 170 I CB -0.216 37.722 38.000 -0.103 0.000 1.072 170 I HN 0.306 nan 8.210 nan 0.000 0.417 171 I N -1.174 119.261 120.570 -0.224 0.000 3.251 171 I HA 0.327 4.502 4.170 0.008 0.000 0.277 171 I C 1.051 177.090 176.117 -0.131 0.000 1.268 171 I CA 0.378 61.504 61.300 -0.290 0.000 1.449 171 I CB -0.801 36.789 38.000 -0.683 0.000 1.083 171 I HN 0.236 nan 8.210 nan 0.000 0.464 172 G N 1.713 110.465 108.800 -0.080 0.000 2.795 172 G HA2 -0.202 3.763 3.960 0.008 0.000 0.664 172 G HA3 -0.202 3.763 3.960 0.008 0.000 0.664 172 G C 0.015 174.914 174.900 -0.001 0.000 1.381 172 G CA -0.027 45.057 45.100 -0.026 0.000 0.853 172 G HN 0.292 nan 8.290 nan 0.000 0.545 173 Q N 0.186 119.998 119.800 0.020 0.000 2.389 173 Q HA -0.001 4.344 4.340 0.008 0.000 0.204 173 Q C 2.129 178.162 176.000 0.056 0.000 0.944 173 Q CA 1.729 57.555 55.803 0.039 0.000 0.908 173 Q CB 0.009 28.769 28.738 0.036 0.000 1.002 173 Q HN 0.891 nan 8.270 nan 0.000 0.493 174 D N -0.476 119.955 120.400 0.052 0.000 2.289 174 D HA -0.021 4.623 4.640 0.008 0.000 0.207 174 D C 0.264 176.624 176.300 0.100 0.000 0.966 174 D CA 0.100 54.139 54.000 0.065 0.000 0.868 174 D CB 0.155 40.983 40.800 0.046 0.000 0.943 174 D HN -0.182 nan 8.370 nan 0.000 0.514 175 S N 0.020 115.785 115.700 0.108 0.000 2.585 175 S HA 0.245 4.719 4.470 0.008 0.000 0.273 175 S C -0.490 174.255 174.600 0.241 0.000 1.339 175 S CA -0.579 57.730 58.200 0.181 0.000 1.028 175 S CB 0.594 63.896 63.200 0.170 0.000 0.906 175 S HN 0.233 nan 8.310 nan 0.000 0.528 176 F N 2.827 122.834 119.950 0.095 0.000 2.420 176 F HA 0.632 5.164 4.527 0.007 0.000 0.342 176 F C -0.764 175.138 175.800 0.171 0.000 1.113 176 F CA -1.250 56.805 58.000 0.091 0.000 1.059 176 F CB 0.806 39.822 39.000 0.027 0.000 1.128 176 F HN 0.318 nan 8.300 nan 0.000 0.475 177 L N 8.822 129.857 121.223 -0.314 0.000 2.376 177 L HA 0.602 4.946 4.340 0.008 0.000 0.275 177 L C -1.110 175.570 176.870 -0.317 0.000 0.987 177 L CA -0.699 54.051 54.840 -0.150 0.000 0.828 177 L CB 1.310 43.354 42.059 -0.025 0.000 1.249 177 L HN 0.584 nan 8.230 nan 0.000 0.409 178 I N 0.945 121.427 120.570 -0.147 0.000 2.750 178 I HA 0.843 5.018 4.170 0.008 0.000 0.308 178 I C -0.612 175.485 176.117 -0.033 0.000 1.016 178 I CA -0.553 60.664 61.300 -0.138 0.000 1.098 178 I CB 2.183 40.111 38.000 -0.119 0.000 1.279 178 I HN 0.626 nan 8.210 nan 0.000 0.454 179 S N 5.335 121.017 115.700 -0.030 0.000 2.736 179 S HA 0.630 5.105 4.470 0.008 0.000 0.285 179 S C -2.862 171.741 174.600 0.004 0.000 1.163 179 S CA -1.026 57.176 58.200 0.004 0.000 1.025 179 S CB 1.788 65.001 63.200 0.021 0.000 1.030 179 S HN 0.668 nan 8.310 nan 0.000 0.486 180 P HA 0.611 nan 4.420 nan 0.000 0.285 180 P C 0.457 177.773 177.300 0.027 0.000 1.280 180 P CA -0.002 63.107 63.100 0.014 0.000 0.862 180 P CB 1.368 33.077 31.700 0.015 0.000 1.153 181 G N -0.916 107.898 108.800 0.023 0.000 2.154 181 G HA2 -0.134 3.831 3.960 0.008 0.000 0.186 181 G HA3 -0.134 3.831 3.960 0.008 0.000 0.186 181 G C -0.317 174.590 174.900 0.012 0.000 1.000 181 G CA -0.301 44.814 45.100 0.025 0.000 0.664 181 G HN 0.477 nan 8.290 nan 0.000 0.513 182 V N 0.782 120.698 119.914 0.003 0.000 2.498 182 V HA 0.667 4.791 4.120 0.008 0.000 0.279 182 V C 1.559 177.641 176.094 -0.020 0.000 1.048 182 V CA 1.381 63.678 62.300 -0.005 0.000 0.967 182 V CB 0.627 32.446 31.823 -0.007 0.000 0.988 182 V HN 1.955 nan 8.190 nan 0.000 0.473 183 G N 4.885 113.672 108.800 -0.023 0.000 3.226 183 G HA2 -0.207 3.758 3.960 0.008 0.000 0.270 183 G HA3 -0.207 3.758 3.960 0.008 0.000 0.270 183 G C 1.157 176.035 174.900 -0.036 0.000 1.592 183 G CA 0.350 45.428 45.100 -0.037 0.000 1.055 183 G HN 1.323 nan 8.290 nan 0.000 0.582 184 A N -0.088 122.701 122.820 -0.050 0.000 1.917 184 A HA -0.045 4.280 4.320 0.008 0.000 0.219 184 A C 2.233 179.805 177.584 -0.020 0.000 1.182 184 A CA 2.624 54.634 52.037 -0.046 0.000 0.633 184 A CB -0.611 18.349 19.000 -0.067 0.000 0.819 184 A HN 0.782 nan 8.150 nan 0.000 0.448 185 Q N -2.108 117.687 119.800 -0.008 0.000 2.451 185 Q HA 0.254 4.599 4.340 0.008 0.000 0.206 185 Q C 1.225 177.229 176.000 0.006 0.000 0.947 185 Q CA 0.480 56.288 55.803 0.009 0.000 0.937 185 Q CB 0.151 28.905 28.738 0.026 0.000 1.025 185 Q HN 0.915 nan 8.270 nan 0.000 0.511 186 G N -0.047 108.752 108.800 -0.002 0.000 2.231 186 G HA2 -0.192 3.772 3.960 0.008 0.000 0.206 186 G HA3 -0.192 3.772 3.960 0.008 0.000 0.206 186 G C 0.374 175.274 174.900 0.001 0.000 0.996 186 G CA -0.498 44.601 45.100 -0.002 0.000 0.645 186 G HN 0.509 nan 8.290 nan 0.000 0.498 187 G N -0.048 108.755 108.800 0.005 0.000 2.527 187 G HA2 0.465 4.430 3.960 0.008 0.000 0.248 187 G HA3 0.465 4.430 3.960 0.008 0.000 0.248 187 G C -0.599 174.304 174.900 0.005 0.000 1.231 187 G CA 0.624 45.730 45.100 0.010 0.000 0.838 187 G HN 0.399 nan 8.290 nan 0.000 0.570 188 D N 1.032 121.438 120.400 0.010 0.000 2.217 188 D HA 0.431 5.076 4.640 0.008 0.000 0.243 188 D C -1.424 174.877 176.300 0.002 0.000 1.054 188 D CA -1.838 52.163 54.000 0.003 0.000 0.838 188 D CB 2.332 43.135 40.800 0.006 0.000 1.162 188 D HN 0.011 nan 8.370 nan 0.000 0.472 189 P HA -0.061 nan 4.420 nan 0.000 0.214 189 P C 1.315 178.606 177.300 -0.015 0.000 1.163 189 P CA 1.334 64.427 63.100 -0.011 0.000 0.889 189 P CB 0.104 31.793 31.700 -0.018 0.000 0.790 190 G N -0.041 108.747 108.800 -0.021 0.000 2.421 190 G HA2 -0.240 3.725 3.960 0.008 0.000 0.216 190 G HA3 -0.240 3.725 3.960 0.008 0.000 0.216 190 G C 1.529 176.400 174.900 -0.049 0.000 1.171 190 G CA 0.648 45.727 45.100 -0.035 0.000 0.775 190 G HN 0.199 nan 8.290 nan 0.000 0.543 191 E N 0.385 120.570 120.200 -0.024 0.000 2.110 191 E HA -0.087 4.268 4.350 0.008 0.000 0.193 191 E C 2.765 179.370 176.600 0.008 0.000 0.988 191 E CA 1.348 57.740 56.400 -0.013 0.000 0.804 191 E CB -0.640 29.083 29.700 0.038 0.000 0.745 191 E HN 0.345 nan 8.360 nan 0.000 0.458 192 T N 1.659 116.233 114.554 0.033 0.000 2.821 192 T HA -0.036 4.318 4.350 0.008 0.000 0.267 192 T C 1.934 176.651 174.700 0.027 0.000 1.046 192 T CA 0.555 62.702 62.100 0.079 0.000 1.139 192 T CB -0.103 68.797 68.868 0.052 0.000 0.871 192 T HN 0.100 nan 8.240 nan 0.000 0.454 193 L N 0.639 121.840 121.223 -0.037 0.000 2.622 193 L HA 0.089 4.434 4.340 0.008 0.000 0.233 193 L C 2.492 179.262 176.870 -0.166 0.000 1.156 193 L CA 0.507 55.308 54.840 -0.066 0.000 0.866 193 L CB -0.369 41.663 42.059 -0.046 0.000 0.980 193 L HN 0.163 nan 8.230 nan 0.000 0.448 194 R N -0.676 119.627 120.500 -0.329 0.000 2.148 194 R HA -0.057 4.288 4.340 0.008 0.000 0.223 194 R C 1.419 177.226 176.300 -0.822 0.000 1.088 194 R CA 1.319 57.028 56.100 -0.653 0.000 0.985 194 R CB 0.024 29.701 30.300 -1.038 0.000 0.880 194 R HN 0.324 nan 8.270 nan 0.000 0.451 195 F N -0.910 119.032 119.950 -0.013 0.000 2.619 195 F HA 0.363 4.894 4.527 0.008 0.000 0.281 195 F C 0.975 176.758 175.800 -0.028 0.000 1.065 195 F CA -0.606 57.382 58.000 -0.019 0.000 1.304 195 F CB 0.151 39.139 39.000 -0.021 0.000 1.059 195 F HN -0.142 nan 8.300 nan 0.000 0.648 196 A N 0.521 123.412 122.820 0.118 0.000 2.302 196 A HA 0.272 4.597 4.320 0.008 0.000 0.285 196 A C 0.611 178.180 177.584 -0.026 0.000 1.105 196 A CA -0.359 51.693 52.037 0.025 0.000 0.816 196 A CB 0.260 19.265 19.000 0.008 0.000 1.067 196 A HN 0.214 nan 8.150 nan 0.000 0.489 197 D N 0.154 120.494 120.400 -0.099 0.000 2.213 197 D HA 0.234 4.879 4.640 0.008 0.000 0.205 197 D C 0.659 176.946 176.300 -0.022 0.000 0.961 197 D CA 1.756 55.728 54.000 -0.046 0.000 0.853 197 D CB 0.266 41.041 40.800 -0.042 0.000 0.967 197 D HN 0.665 nan 8.370 nan 0.000 0.496 198 A N 0.523 123.277 122.820 -0.110 0.000 2.572 198 A HA 0.616 4.941 4.320 0.008 0.000 0.295 198 A C -0.874 176.688 177.584 -0.036 0.000 1.072 198 A CA -0.805 51.220 52.037 -0.019 0.000 0.691 198 A CB 1.326 20.361 19.000 0.057 0.000 1.291 198 A HN 0.102 nan 8.150 nan 0.000 0.404 199 I N -0.756 119.812 120.570 -0.004 0.000 2.493 199 I HA 0.713 4.888 4.170 0.008 0.000 0.298 199 I C -0.804 175.310 176.117 -0.004 0.000 0.998 199 I CA -0.800 60.496 61.300 -0.006 0.000 1.137 199 I CB 1.538 39.538 38.000 -0.001 0.000 1.310 199 I HN 0.474 nan 8.210 nan 0.000 0.445 200 I N 5.439 126.003 120.570 -0.010 0.000 2.353 200 I HA 0.446 4.621 4.170 0.008 0.000 0.293 200 I C -0.605 175.512 176.117 0.000 0.000 0.992 200 I CA -0.759 60.536 61.300 -0.008 0.000 1.268 200 I CB 1.853 39.840 38.000 -0.021 0.000 1.387 200 I HN 0.358 nan 8.210 nan 0.000 0.478 201 V N 5.551 125.470 119.914 0.008 0.000 2.623 201 V HA 0.530 4.655 4.120 0.008 0.000 0.304 201 V C 0.436 176.543 176.094 0.022 0.000 1.054 201 V CA -0.324 61.975 62.300 -0.002 0.000 0.882 201 V CB 1.373 33.187 31.823 -0.016 0.000 1.002 201 V HN 0.970 nan 8.190 nan 0.000 0.424 202 G N 3.094 111.893 108.800 -0.001 0.000 2.495 202 G HA2 0.119 4.084 3.960 0.008 0.000 0.219 202 G HA3 0.119 4.084 3.960 0.008 0.000 0.219 202 G C 1.080 175.734 174.900 -0.411 0.000 1.875 202 G CA -0.099 45.032 45.100 0.051 0.000 0.757 202 G HN 0.531 nan 8.290 nan 0.000 0.682 203 R N 0.637 120.740 120.500 -0.662 0.000 2.105 203 R HA -0.046 4.299 4.340 0.008 0.000 0.239 203 R C 2.862 178.867 176.300 -0.492 0.000 1.135 203 R CA 1.557 57.093 56.100 -0.940 0.000 0.967 203 R CB -0.369 29.639 30.300 -0.486 0.000 0.861 203 R HN 0.299 nan 8.270 nan 0.000 0.442 204 S N 0.423 115.961 115.700 -0.271 0.000 2.420 204 S HA -0.118 4.356 4.470 0.008 0.000 0.237 204 S C 1.791 176.308 174.600 -0.139 0.000 1.023 204 S CA 1.107 59.210 58.200 -0.161 0.000 0.991 204 S CB -0.080 63.056 63.200 -0.105 0.000 0.792 204 S HN 0.259 nan 8.310 nan 0.000 0.488 205 I N -0.295 120.188 120.570 -0.145 0.000 2.685 205 I HA -0.015 4.159 4.170 0.008 0.000 0.251 205 I C 2.058 178.163 176.117 -0.020 0.000 1.102 205 I CA 0.543 61.804 61.300 -0.064 0.000 1.442 205 I CB -0.243 37.751 38.000 -0.010 0.000 1.194 205 I HN 0.375 nan 8.210 nan 0.000 0.448 206 Y N 0.569 120.868 120.300 -0.002 0.000 2.561 206 Y HA 0.202 4.755 4.550 0.006 0.000 0.291 206 Y C 1.601 177.506 175.900 0.008 0.000 1.141 206 Y CA 0.607 58.710 58.100 0.006 0.000 1.303 206 Y CB -0.801 37.668 38.460 0.014 0.000 1.015 206 Y HN 0.034 nan 8.280 nan 0.000 0.547 207 L N 0.622 121.792 121.223 -0.088 0.000 2.640 207 L HA 0.469 4.814 4.340 0.008 0.000 0.230 207 L C 1.239 178.100 176.870 -0.016 0.000 1.123 207 L CA -0.210 54.624 54.840 -0.010 0.000 0.900 207 L CB -0.247 41.754 42.059 -0.097 0.000 1.146 207 L HN 0.268 nan 8.230 nan 0.000 0.484 208 A N -0.052 122.751 122.820 -0.027 0.000 2.386 208 A HA 0.044 4.368 4.320 0.008 0.000 0.248 208 A C 0.777 178.363 177.584 0.004 0.000 1.082 208 A CA -0.262 51.763 52.037 -0.021 0.000 0.789 208 A CB 0.291 19.271 19.000 -0.032 0.000 1.025 208 A HN 0.139 nan 8.150 nan 0.000 0.490 209 D N -0.054 120.346 120.400 0.000 0.000 2.178 209 D HA -0.097 4.548 4.640 0.008 0.000 0.201 209 D C 0.504 176.812 176.300 0.013 0.000 0.980 209 D CA 1.703 55.708 54.000 0.009 0.000 0.842 209 D CB -0.016 40.787 40.800 0.004 0.000 0.948 209 D HN 0.694 nan 8.370 nan 0.000 0.472 210 N N -0.564 118.139 118.700 0.006 0.000 2.664 210 N HA 0.143 4.887 4.740 0.008 0.000 0.257 210 N C -2.279 173.233 175.510 0.003 0.000 1.108 210 N CA -1.404 51.652 53.050 0.010 0.000 0.822 210 N CB 1.903 40.393 38.487 0.005 0.000 1.199 210 N HN -0.315 nan 8.380 nan 0.000 0.529 211 P HA -0.145 nan 4.420 nan 0.000 0.216 211 P C 1.015 178.315 177.300 0.000 0.000 1.150 211 P CA 1.076 64.185 63.100 0.016 0.000 0.837 211 P CB 0.304 32.033 31.700 0.048 0.000 0.786 212 A N -0.147 122.694 122.820 0.035 0.000 1.902 212 A HA -0.122 4.202 4.320 0.008 0.000 0.217 212 A C 2.296 179.832 177.584 -0.081 0.000 1.181 212 A CA 2.076 54.156 52.037 0.071 0.000 0.623 212 A CB -1.564 17.546 19.000 0.183 0.000 0.818 212 A HN 0.198 nan 8.150 nan 0.000 0.443 213 A N -0.272 122.519 122.820 -0.049 0.000 1.930 213 A HA 0.227 4.551 4.320 0.008 0.000 0.217 213 A C 2.474 179.982 177.584 -0.128 0.000 1.175 213 A CA 1.870 53.858 52.037 -0.081 0.000 0.627 213 A CB -0.902 18.077 19.000 -0.035 0.000 0.815 213 A HN 0.987 nan 8.150 nan 0.000 0.443 214 A N 0.000 122.758 122.820 -0.104 0.000 1.877 214 A HA 0.172 4.496 4.320 0.008 0.000 0.216 214 A C 2.510 180.000 177.584 -0.157 0.000 1.186 214 A CA 2.046 54.020 52.037 -0.105 0.000 0.620 214 A CB -1.035 17.920 19.000 -0.075 0.000 0.822 214 A HN 1.021 nan 8.150 nan 0.000 0.443 215 A N -0.143 122.550 122.820 -0.212 0.000 1.902 215 A HA 0.156 4.481 4.320 0.008 0.000 0.217 215 A C 2.499 179.793 177.584 -0.483 0.000 1.181 215 A CA 2.114 53.974 52.037 -0.295 0.000 0.623 215 A CB -1.008 17.823 19.000 -0.281 0.000 0.818 215 A HN 1.069 nan 8.150 nan 0.000 0.443 216 A N -0.561 121.846 122.820 -0.689 0.000 1.933 216 A HA 0.131 4.455 4.320 0.008 0.000 0.218 216 A C 2.368 179.799 177.584 -0.254 0.000 1.175 216 A CA 1.874 53.552 52.037 -0.599 0.000 0.628 216 A CB -1.266 17.464 19.000 -0.449 0.000 0.814 216 A HN 0.720 nan 8.150 nan 0.000 0.444 217 G N -0.255 108.432 108.800 -0.188 0.000 2.422 217 G HA2 -0.110 3.855 3.960 0.008 0.000 0.218 217 G HA3 -0.110 3.855 3.960 0.008 0.000 0.218 217 G C 1.501 176.345 174.900 -0.093 0.000 1.140 217 G CA 0.997 46.031 45.100 -0.109 0.000 0.775 217 G HN 0.470 nan 8.290 nan 0.000 0.545 218 I N 0.449 120.953 120.570 -0.110 0.000 2.252 218 I HA -0.083 4.091 4.170 0.008 0.000 0.245 218 I C 2.578 178.657 176.117 -0.063 0.000 1.102 218 I CA 0.733 61.987 61.300 -0.077 0.000 1.385 218 I CB -0.112 37.843 38.000 -0.074 0.000 1.064 218 I HN 0.123 nan 8.210 nan 0.000 0.414 219 I N 0.504 121.025 120.570 -0.082 0.000 2.361 219 I HA -0.271 3.903 4.170 0.008 0.000 0.251 219 I C 2.341 178.446 176.117 -0.020 0.000 1.133 219 I CA 1.395 62.673 61.300 -0.037 0.000 1.413 219 I CB -0.368 37.620 38.000 -0.020 0.000 1.073 219 I HN 0.267 nan 8.210 nan 0.000 0.424 220 E N 0.345 120.524 120.200 -0.036 0.000 2.153 220 E HA -0.157 4.197 4.350 0.008 0.000 0.194 220 E C 2.316 178.905 176.600 -0.018 0.000 0.988 220 E CA 1.359 57.747 56.400 -0.019 0.000 0.811 220 E CB 0.004 29.689 29.700 -0.025 0.000 0.746 220 E HN 0.402 nan 8.360 nan 0.000 0.466 221 S N 0.756 116.441 115.700 -0.025 0.000 2.387 221 S HA -0.078 4.397 4.470 0.008 0.000 0.226 221 S C 2.019 176.609 174.600 -0.018 0.000 1.026 221 S CA 0.596 58.782 58.200 -0.022 0.000 0.972 221 S CB -0.069 63.115 63.200 -0.026 0.000 0.814 221 S HN 0.195 nan 8.310 nan 0.000 0.477 222 I N 1.507 122.068 120.570 -0.015 0.000 2.113 222 I HA -0.228 3.947 4.170 0.008 0.000 0.238 222 I C 2.383 178.498 176.117 -0.004 0.000 1.070 222 I CA 1.270 62.565 61.300 -0.009 0.000 1.332 222 I CB -0.333 37.667 38.000 0.000 0.000 1.044 222 I HN 0.213 nan 8.210 nan 0.000 0.402 223 K N 0.597 120.999 120.400 0.003 0.000 2.127 223 K HA -0.231 4.094 4.320 0.008 0.000 0.208 223 K C 1.345 177.945 176.600 0.000 0.000 1.047 223 K CA 1.680 57.971 56.287 0.007 0.000 0.927 223 K CB -0.245 32.263 32.500 0.013 0.000 0.716 223 K HN 0.336 nan 8.250 nan 0.000 0.450 224 D N 0.619 121.016 120.400 -0.005 0.000 2.378 224 D HA -0.008 4.637 4.640 0.008 0.000 0.227 224 D C 0.691 176.983 176.300 -0.013 0.000 1.012 224 D CA 0.619 54.614 54.000 -0.008 0.000 0.905 224 D CB -0.014 40.781 40.800 -0.010 0.000 0.895 224 D HN 0.168 nan 8.370 nan 0.000 0.532 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502