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 2vfd_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHSERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 3 R N 1.000 121.482 120.500 -0.030 0.000 2.537 3 R HA 0.223 4.564 4.340 0.003 0.000 0.280 3 R C 0.125 176.396 176.300 -0.048 0.000 1.058 3 R CA -0.078 56.027 56.100 0.009 0.000 1.057 3 R CB 0.668 31.014 30.300 0.076 0.000 0.973 3 R HN 0.636 nan 8.270 nan 0.000 0.438 4 K N 3.528 123.947 120.400 0.031 0.000 2.349 4 K HA 0.056 4.378 4.320 0.003 0.000 0.288 4 K C -0.598 176.108 176.600 0.177 0.000 1.058 4 K CA -0.051 56.263 56.287 0.046 0.000 0.953 4 K CB 0.446 33.008 32.500 0.103 0.000 0.997 4 K HN 0.433 nan 8.250 nan 0.000 0.477 5 Y N 2.936 123.266 120.300 0.050 0.000 2.426 5 Y HA 0.029 4.581 4.550 0.003 0.000 0.344 5 Y C 0.037 175.992 175.900 0.092 0.000 1.256 5 Y CA -0.582 57.535 58.100 0.030 0.000 1.451 5 Y CB 0.578 39.006 38.460 -0.054 0.000 1.342 5 Y HN 0.512 nan 8.280 nan 0.000 0.600 6 F N 2.027 122.000 119.950 0.039 0.000 2.730 6 F HA 0.455 4.984 4.527 0.003 0.000 0.335 6 F C -1.722 174.028 175.800 -0.083 0.000 1.212 6 F CA -0.771 57.220 58.000 -0.014 0.000 1.016 6 F CB 0.794 39.807 39.000 0.022 0.000 1.290 6 F HN 0.044 nan 8.300 nan 0.000 0.495 7 V N 5.538 125.397 119.914 -0.092 0.000 2.378 7 V HA 0.829 4.951 4.120 0.003 0.000 0.288 7 V C -0.257 175.894 176.094 0.095 0.000 1.016 7 V CA -0.527 61.803 62.300 0.049 0.000 0.840 7 V CB 1.224 33.022 31.823 -0.041 0.000 0.994 7 V HN 0.852 nan 8.190 nan 0.000 0.431 8 A N 3.983 126.995 122.820 0.319 0.000 2.365 8 A HA 0.925 5.247 4.320 0.003 0.000 0.318 8 A C -0.052 177.730 177.584 0.330 0.000 1.091 8 A CA -0.481 51.748 52.037 0.320 0.000 0.763 8 A CB 1.614 20.905 19.000 0.485 0.000 1.248 8 A HN 1.253 nan 8.150 nan 0.000 0.442 9 A N 2.445 125.349 122.820 0.141 0.000 2.280 9 A HA 0.533 4.854 4.320 0.003 0.000 0.320 9 A C -0.139 177.428 177.584 -0.028 0.000 1.366 9 A CA -0.558 51.377 52.037 -0.169 0.000 0.938 9 A CB -0.269 18.393 19.000 -0.564 0.000 1.157 9 A HN 0.719 nan 8.150 nan 0.000 0.536 10 N N 3.014 121.748 118.700 0.056 0.000 2.521 10 N HA 0.113 4.855 4.740 0.003 0.000 0.236 10 N C 0.164 175.779 175.510 0.175 0.000 1.067 10 N CA -0.642 52.446 53.050 0.063 0.000 0.939 10 N CB 0.121 38.598 38.487 -0.016 0.000 1.201 10 N HN 0.675 nan 8.380 nan 0.000 0.511 11 W N 3.616 124.934 121.300 0.030 0.000 2.699 11 W HA 0.086 4.747 4.660 0.002 0.000 0.249 11 W C 1.080 177.596 176.519 -0.005 0.000 1.280 11 W CA -0.223 57.122 57.345 0.000 0.000 1.345 11 W CB -0.595 28.878 29.460 0.021 0.000 1.128 11 W HN 0.536 nan 8.180 nan 0.000 0.642 12 K N -1.188 119.320 120.400 0.181 0.000 1.987 12 K HA -0.357 3.965 4.320 0.003 0.000 0.206 12 K C 0.298 176.958 176.600 0.101 0.000 1.587 12 K CA 1.369 57.695 56.287 0.065 0.000 0.589 12 K CB -1.663 30.843 32.500 0.010 0.000 0.682 12 K HN 0.034 nan 8.250 nan 0.000 0.876 13 C N 3.541 122.876 119.300 0.058 0.000 2.379 13 C HA 0.318 4.780 4.460 0.003 0.000 0.476 13 C C -0.841 174.179 174.990 0.050 0.000 1.068 13 C CA -0.340 58.709 59.018 0.052 0.000 1.406 13 C CB -2.143 25.610 27.740 0.023 0.000 1.496 13 C HN 0.356 nan 8.230 nan 0.000 0.551 14 N N 1.717 120.468 118.700 0.085 0.000 2.331 14 N HA 0.693 5.435 4.740 0.003 0.000 0.280 14 N C -0.578 174.955 175.510 0.038 0.000 1.155 14 N CA 0.162 53.228 53.050 0.027 0.000 0.822 14 N CB 2.193 40.656 38.487 -0.040 0.000 1.619 14 N HN 0.792 nan 8.380 nan 0.000 0.476 15 G N 0.058 108.842 108.800 -0.027 0.000 2.402 15 G HA2 0.151 4.113 3.960 0.003 0.000 0.666 15 G HA3 0.151 4.113 3.960 0.003 0.000 0.666 15 G C -0.919 173.940 174.900 -0.068 0.000 1.402 15 G CA -0.608 44.406 45.100 -0.144 0.000 0.920 15 G HN 0.694 nan 8.290 nan 0.000 0.651 16 T N -0.820 113.611 114.554 -0.206 0.000 2.916 16 T HA 0.691 5.043 4.350 0.003 0.000 0.292 16 T C 1.698 176.231 174.700 -0.277 0.000 1.064 16 T CA -0.398 61.606 62.100 -0.161 0.000 1.011 16 T CB 1.707 70.511 68.868 -0.106 0.000 1.152 16 T HN 0.702 nan 8.240 nan 0.000 0.510 17 L N 0.289 121.369 121.223 -0.239 0.000 2.043 17 L HA -0.118 4.224 4.340 0.003 0.000 0.212 17 L C 2.898 179.710 176.870 -0.097 0.000 1.075 17 L CA 1.505 56.170 54.840 -0.292 0.000 0.752 17 L CB -0.534 41.299 42.059 -0.377 0.000 0.891 17 L HN 0.729 nan 8.230 nan 0.000 0.432 18 E N -0.012 120.125 120.200 -0.104 0.000 2.072 18 E HA -0.169 4.183 4.350 0.003 0.000 0.191 18 E C 2.398 178.932 176.600 -0.110 0.000 0.985 18 E CA 1.642 57.997 56.400 -0.076 0.000 0.801 18 E CB -0.233 29.423 29.700 -0.072 0.000 0.750 18 E HN 0.550 nan 8.360 nan 0.000 0.452 19 S N 0.708 116.311 115.700 -0.162 0.000 2.383 19 S HA -0.085 4.387 4.470 0.003 0.000 0.227 19 S C 2.199 176.620 174.600 -0.299 0.000 1.026 19 S CA 0.729 58.796 58.200 -0.222 0.000 0.981 19 S CB -0.503 62.547 63.200 -0.249 0.000 0.818 19 S HN 0.163 nan 8.310 nan 0.000 0.472 20 I N 1.500 121.891 120.570 -0.298 0.000 2.315 20 I HA -0.142 4.029 4.170 0.003 0.000 0.248 20 I C 2.947 178.934 176.117 -0.215 0.000 1.117 20 I CA 1.286 62.395 61.300 -0.319 0.000 1.404 20 I CB -0.430 37.450 38.000 -0.199 0.000 1.071 20 I HN 0.366 nan 8.210 nan 0.000 0.419 21 K N 0.305 120.644 120.400 -0.101 0.000 2.032 21 K HA -0.216 4.106 4.320 0.003 0.000 0.209 21 K C 2.355 178.873 176.600 -0.138 0.000 1.048 21 K CA 2.067 58.292 56.287 -0.103 0.000 0.927 21 K CB -0.700 31.790 32.500 -0.017 0.000 0.712 21 K HN 0.407 nan 8.250 nan 0.000 0.441 22 S N -0.277 115.336 115.700 -0.144 0.000 2.356 22 S HA -0.095 4.377 4.470 0.003 0.000 0.223 22 S C 1.874 176.360 174.600 -0.191 0.000 1.032 22 S CA 1.536 59.653 58.200 -0.138 0.000 1.005 22 S CB -0.442 62.682 63.200 -0.127 0.000 0.867 22 S HN 0.431 nan 8.310 nan 0.000 0.449 23 L N 1.736 122.775 121.223 -0.307 0.000 2.044 23 L HA -0.008 4.334 4.340 0.003 0.000 0.205 23 L C 2.727 179.217 176.870 -0.633 0.000 1.075 23 L CA 2.560 57.107 54.840 -0.488 0.000 0.747 23 L CB -1.336 40.323 42.059 -0.667 0.000 0.903 23 L HN 0.586 nan 8.230 nan 0.000 0.435 24 T N -3.104 111.173 114.554 -0.461 0.000 2.833 24 T HA -0.197 4.154 4.350 0.003 0.000 0.269 24 T C 1.804 176.410 174.700 -0.156 0.000 1.054 24 T CA 1.471 63.366 62.100 -0.342 0.000 1.135 24 T CB -0.817 67.916 68.868 -0.225 0.000 0.869 24 T HN 0.391 nan 8.240 nan 0.000 0.466 25 N N 1.413 120.040 118.700 -0.121 0.000 2.084 25 N HA -0.099 4.643 4.740 0.003 0.000 0.190 25 N C 1.991 177.527 175.510 0.043 0.000 1.030 25 N CA 1.739 54.771 53.050 -0.030 0.000 0.849 25 N CB -0.525 37.940 38.487 -0.038 0.000 1.012 25 N HN 0.421 nan 8.380 nan 0.000 0.423 26 S N -0.397 115.325 115.700 0.037 0.000 2.368 26 S HA -0.050 4.422 4.470 0.003 0.000 0.225 26 S C 1.564 176.375 174.600 0.351 0.000 1.030 26 S CA 0.728 59.022 58.200 0.157 0.000 0.999 26 S CB -0.455 62.831 63.200 0.144 0.000 0.844 26 S HN 0.299 nan 8.310 nan 0.000 0.459 27 F N 2.624 122.619 119.950 0.076 0.000 2.134 27 F HA -0.026 4.503 4.527 0.002 0.000 0.299 27 F C 2.234 178.224 175.800 0.316 0.000 1.097 27 F CA 0.326 58.403 58.000 0.128 0.000 1.264 27 F CB -1.345 37.506 39.000 -0.250 0.000 1.001 27 F HN 0.176 nan 8.300 nan 0.000 0.479 28 N N 0.533 119.470 118.700 0.394 0.000 2.289 28 N HA -0.158 4.584 4.740 0.003 0.000 0.184 28 N C 1.358 177.043 175.510 0.292 0.000 1.016 28 N CA 0.764 54.047 53.050 0.388 0.000 0.872 28 N CB -0.572 38.037 38.487 0.204 0.000 0.973 28 N HN 0.254 nan 8.380 nan 0.000 0.433 29 N N 0.662 119.508 118.700 0.243 0.000 2.453 29 N HA -0.076 4.665 4.740 0.003 0.000 0.183 29 N C 0.350 175.968 175.510 0.181 0.000 1.041 29 N CA 0.068 53.222 53.050 0.173 0.000 0.900 29 N CB -0.137 38.434 38.487 0.139 0.000 0.961 29 N HN 0.238 nan 8.380 nan 0.000 0.443 30 L N 1.639 123.019 121.223 0.263 0.000 2.361 30 L HA 0.144 4.486 4.340 0.003 0.000 0.278 30 L C -0.151 176.855 176.870 0.226 0.000 1.113 30 L CA -0.043 54.943 54.840 0.243 0.000 0.849 30 L CB 0.470 42.697 42.059 0.279 0.000 1.155 30 L HN -0.107 nan 8.230 nan 0.000 0.452 31 D N 5.626 126.108 120.400 0.137 0.000 2.316 31 D HA 0.309 4.951 4.640 0.003 0.000 0.245 31 D C -0.927 175.443 176.300 0.117 0.000 1.171 31 D CA 0.183 54.215 54.000 0.054 0.000 0.856 31 D CB 0.336 41.148 40.800 0.021 0.000 1.090 31 D HN 0.366 nan 8.370 nan 0.000 0.476 32 F N 0.775 120.666 119.950 -0.099 0.000 2.643 32 F HA 0.426 4.955 4.527 0.003 0.000 0.314 32 F C -0.987 174.739 175.800 -0.123 0.000 1.096 32 F CA -1.244 56.686 58.000 -0.117 0.000 0.953 32 F CB 1.219 40.124 39.000 -0.159 0.000 1.345 32 F HN -0.079 nan 8.300 nan 0.000 0.468 33 D N 3.120 123.528 120.400 0.014 0.000 2.412 33 D HA 0.362 5.004 4.640 0.003 0.000 0.224 33 D C -1.792 174.520 176.300 0.019 0.000 1.093 33 D CA -2.658 51.298 54.000 -0.074 0.000 0.850 33 D CB 1.731 42.522 40.800 -0.015 0.000 1.046 33 D HN 0.336 nan 8.370 nan 0.000 0.507 34 P HA -0.102 nan 4.420 nan 0.000 0.230 34 P C 1.057 178.377 177.300 0.033 0.000 1.158 34 P CA 0.492 63.606 63.100 0.024 0.000 0.769 34 P CB 0.186 31.833 31.700 -0.088 0.000 0.807 35 S N -0.498 115.204 115.700 0.004 0.000 2.481 35 S HA 0.010 4.482 4.470 0.003 0.000 0.231 35 S C 1.722 176.338 174.600 0.026 0.000 0.996 35 S CA 0.569 58.777 58.200 0.013 0.000 0.942 35 S CB -0.548 62.650 63.200 -0.004 0.000 0.768 35 S HN 0.185 nan 8.310 nan 0.000 0.520 36 K N -0.445 119.976 120.400 0.034 0.000 2.399 36 K HA 0.395 4.716 4.320 0.003 0.000 0.196 36 K C -0.656 175.966 176.600 0.037 0.000 1.103 36 K CA -0.055 56.247 56.287 0.025 0.000 0.986 36 K CB 0.471 32.980 32.500 0.014 0.000 0.952 36 K HN 0.310 nan 8.250 nan 0.000 0.541 37 L N 1.492 122.756 121.223 0.069 0.000 2.464 37 L HA 0.348 4.690 4.340 0.003 0.000 0.266 37 L C -1.968 174.917 176.870 0.026 0.000 0.965 37 L CA -0.528 54.341 54.840 0.049 0.000 0.833 37 L CB 1.942 44.009 42.059 0.014 0.000 1.296 37 L HN -0.112 nan 8.230 nan 0.000 0.405 38 D N 4.034 124.416 120.400 -0.031 0.000 2.277 38 D HA 0.459 5.101 4.640 0.003 0.000 0.249 38 D C -0.780 175.286 176.300 -0.390 0.000 1.134 38 D CA 0.181 54.071 54.000 -0.184 0.000 0.863 38 D CB 2.111 42.757 40.800 -0.257 0.000 1.143 38 D HN 0.288 nan 8.370 nan 0.000 0.458 39 V N 2.948 122.662 119.914 -0.334 0.000 2.443 39 V HA 0.324 4.446 4.120 0.003 0.000 0.293 39 V C -0.027 175.944 176.094 -0.204 0.000 1.021 39 V CA -0.797 61.307 62.300 -0.327 0.000 0.848 39 V CB 1.958 33.500 31.823 -0.469 0.000 0.998 39 V HN 0.239 nan 8.190 nan 0.000 0.424 40 V N 5.236 124.969 119.914 -0.303 0.000 2.540 40 V HA 0.577 4.699 4.120 0.003 0.000 0.302 40 V C -0.279 175.637 176.094 -0.297 0.000 1.035 40 V CA -0.733 61.333 62.300 -0.391 0.000 0.873 40 V CB 2.072 33.443 31.823 -0.753 0.000 0.992 40 V HN 0.565 nan 8.190 nan 0.000 0.428 41 V N 4.689 124.361 119.914 -0.403 0.000 2.435 41 V HA 0.518 4.640 4.120 0.003 0.000 0.290 41 V C -0.814 174.871 176.094 -0.682 0.000 1.030 41 V CA -0.335 61.646 62.300 -0.531 0.000 0.881 41 V CB 1.549 33.024 31.823 -0.580 0.000 0.983 41 V HN 0.736 nan 8.190 nan 0.000 0.445 42 F N 6.571 126.254 119.950 -0.444 0.000 2.363 42 F HA 0.437 4.967 4.527 0.005 0.000 0.366 42 F C -2.035 173.641 175.800 -0.207 0.000 1.083 42 F CA -2.170 55.707 58.000 -0.204 0.000 1.176 42 F CB 1.434 40.382 39.000 -0.088 0.000 1.432 42 F HN 0.338 nan 8.300 nan 0.000 0.482 43 P HA 0.162 nan 4.420 nan 0.000 0.278 43 P C -0.077 177.415 177.300 0.321 0.000 1.266 43 P CA -0.242 63.027 63.100 0.281 0.000 0.807 43 P CB 1.510 33.380 31.700 0.282 0.000 1.094 44 V N 1.299 121.424 119.914 0.352 0.000 2.901 44 V HA -0.108 4.014 4.120 0.003 0.000 0.307 44 V C 2.343 178.524 176.094 0.144 0.000 1.084 44 V CA 1.181 63.580 62.300 0.165 0.000 1.184 44 V CB -0.157 31.669 31.823 0.004 0.000 0.941 44 V HN 0.834 nan 8.190 nan 0.000 0.493 45 S N 3.822 119.569 115.700 0.079 0.000 2.372 45 S HA -0.200 4.272 4.470 0.003 0.000 0.227 45 S C 1.634 176.292 174.600 0.096 0.000 1.044 45 S CA 1.774 60.026 58.200 0.086 0.000 1.050 45 S CB -0.894 62.319 63.200 0.021 0.000 0.901 45 S HN 1.178 nan 8.310 nan 0.000 0.447 46 V N -0.837 119.073 119.914 -0.007 0.000 3.305 46 V HA 0.082 4.204 4.120 0.003 0.000 0.269 46 V C 1.730 177.876 176.094 0.087 0.000 1.157 46 V CA 1.500 63.797 62.300 -0.006 0.000 1.157 46 V CB -1.621 30.149 31.823 -0.089 0.000 0.772 46 V HN 0.656 nan 8.190 nan 0.000 0.498 47 H N -2.441 116.720 119.070 0.152 0.000 2.575 47 H HA 0.174 4.732 4.556 0.003 0.000 0.267 47 H C 1.752 177.203 175.328 0.205 0.000 0.966 47 H CA 0.607 56.763 56.048 0.180 0.000 1.165 47 H CB 0.235 30.122 29.762 0.208 0.000 1.433 47 H HN 0.519 nan 8.280 nan 0.000 0.544 48 Y N 1.930 122.355 120.300 0.207 0.000 2.128 48 Y HA -0.278 4.274 4.550 0.003 0.000 0.284 48 Y C 1.754 177.725 175.900 0.117 0.000 1.154 48 Y CA 1.751 59.931 58.100 0.133 0.000 1.149 48 Y CB -0.016 38.494 38.460 0.083 0.000 0.976 48 Y HN 0.109 nan 8.280 nan 0.000 0.505 49 D N -1.174 119.389 120.400 0.272 0.000 2.104 49 D HA -0.213 4.429 4.640 0.003 0.000 0.194 49 D C 2.033 178.386 176.300 0.087 0.000 0.994 49 D CA 1.883 55.988 54.000 0.174 0.000 0.830 49 D CB -0.519 40.394 40.800 0.188 0.000 0.959 49 D HN 0.503 nan 8.370 nan 0.000 0.452 50 H N -0.170 118.919 119.070 0.032 0.000 2.319 50 H HA -0.085 4.472 4.556 0.003 0.000 0.299 50 H C 1.828 177.128 175.328 -0.047 0.000 1.092 50 H CA 2.413 58.462 56.048 0.002 0.000 1.302 50 H CB -0.369 29.408 29.762 0.026 0.000 1.373 50 H HN 0.008 nan 8.280 nan 0.000 0.497 51 T N 0.091 114.602 114.554 -0.071 0.000 2.708 51 T HA -0.156 4.196 4.350 0.003 0.000 0.266 51 T C 2.061 176.601 174.700 -0.267 0.000 1.037 51 T CA 1.583 63.578 62.100 -0.175 0.000 1.146 51 T CB -0.232 68.583 68.868 -0.088 0.000 0.865 51 T HN 0.208 nan 8.240 nan 0.000 0.435 52 R N 1.513 121.793 120.500 -0.365 0.000 2.096 52 R HA 0.030 4.372 4.340 0.003 0.000 0.235 52 R C 2.112 178.319 176.300 -0.155 0.000 1.127 52 R CA 1.566 57.474 56.100 -0.320 0.000 0.968 52 R CB -0.263 29.784 30.300 -0.422 0.000 0.861 52 R HN 0.297 nan 8.270 nan 0.000 0.440 53 K N -0.376 119.947 120.400 -0.128 0.000 2.148 53 K HA -0.021 4.301 4.320 0.003 0.000 0.204 53 K C 1.846 178.385 176.600 -0.102 0.000 1.050 53 K CA 1.286 57.525 56.287 -0.080 0.000 0.942 53 K CB -0.011 32.462 32.500 -0.045 0.000 0.724 53 K HN 0.197 nan 8.250 nan 0.000 0.446 54 L N 0.548 121.668 121.223 -0.172 0.000 2.270 54 L HA 0.041 4.383 4.340 0.003 0.000 0.210 54 L C 0.656 177.464 176.870 -0.103 0.000 1.104 54 L CA 0.163 54.900 54.840 -0.172 0.000 0.804 54 L CB 0.063 41.947 42.059 -0.292 0.000 0.937 54 L HN 0.060 nan 8.230 nan 0.000 0.450 55 L N 0.421 121.588 121.223 -0.093 0.000 2.305 55 L HA 0.176 4.518 4.340 0.003 0.000 0.281 55 L C 0.233 177.158 176.870 0.091 0.000 1.085 55 L CA -0.281 54.550 54.840 -0.015 0.000 0.813 55 L CB 1.066 43.086 42.059 -0.065 0.000 1.157 55 L HN 0.134 nan 8.230 nan 0.000 0.436 56 Q N 0.748 120.667 119.800 0.198 0.000 2.432 56 Q HA -0.024 4.317 4.340 0.003 0.000 0.264 56 Q C 1.275 177.376 176.000 0.170 0.000 1.035 56 Q CA 0.308 56.207 55.803 0.159 0.000 0.908 56 Q CB 0.792 29.614 28.738 0.141 0.000 1.280 56 Q HN 0.801 nan 8.270 nan 0.000 0.455 57 S N 1.263 117.002 115.700 0.065 0.000 2.469 57 S HA -0.214 4.258 4.470 0.003 0.000 0.238 57 S C 1.430 176.035 174.600 0.008 0.000 0.998 57 S CA 1.340 59.566 58.200 0.043 0.000 0.957 57 S CB -0.224 62.982 63.200 0.010 0.000 0.764 57 S HN 0.703 nan 8.310 nan 0.000 0.514 58 K N 0.446 120.787 120.400 -0.098 0.000 2.211 58 K HA -0.065 4.257 4.320 0.003 0.000 0.204 58 K C -0.202 176.302 176.600 -0.160 0.000 1.047 58 K CA 0.608 56.708 56.287 -0.312 0.000 0.935 58 K CB -0.601 31.406 32.500 -0.821 0.000 0.728 58 K HN 0.442 nan 8.250 nan 0.000 0.452 59 F N 2.761 122.792 119.950 0.135 0.000 2.424 59 F HA 0.162 4.691 4.527 0.003 0.000 0.356 59 F C 0.478 176.300 175.800 0.037 0.000 1.110 59 F CA -0.738 57.350 58.000 0.147 0.000 1.161 59 F CB 1.251 40.331 39.000 0.134 0.000 1.115 59 F HN -0.087 nan 8.300 nan 0.000 0.507 60 S N 1.300 117.092 115.700 0.154 0.000 2.617 60 S HA 0.584 5.056 4.470 0.003 0.000 0.269 60 S C 0.111 174.709 174.600 -0.002 0.000 1.292 60 S CA -0.760 57.503 58.200 0.106 0.000 1.010 60 S CB 1.159 64.461 63.200 0.169 0.000 0.944 60 S HN 0.694 nan 8.310 nan 0.000 0.536 61 T N -1.369 113.200 114.554 0.025 0.000 2.896 61 T HA 0.862 5.214 4.350 0.003 0.000 0.297 61 T C -0.167 174.547 174.700 0.024 0.000 1.108 61 T CA -0.783 61.258 62.100 -0.098 0.000 1.004 61 T CB 1.916 70.704 68.868 -0.133 0.000 1.159 61 T HN 0.818 nan 8.240 nan 0.000 0.499 62 G N 0.331 109.037 108.800 -0.157 0.000 2.663 62 G HA2 0.708 4.670 3.960 0.003 0.000 0.299 62 G HA3 0.708 4.670 3.960 0.003 0.000 0.299 62 G C -1.308 173.762 174.900 0.283 0.000 1.372 62 G CA -0.998 44.114 45.100 0.019 0.000 0.781 62 G HN 1.210 nan 8.290 nan 0.000 0.491 63 I N -2.783 118.024 120.570 0.395 0.000 2.910 63 I HA 0.539 4.711 4.170 0.003 0.000 0.310 63 I C 0.437 176.765 176.117 0.351 0.000 1.043 63 I CA -1.114 60.382 61.300 0.327 0.000 1.053 63 I CB 2.436 40.489 38.000 0.088 0.000 1.242 63 I HN 0.500 nan 8.210 nan 0.000 0.452 64 Q N 1.376 121.288 119.800 0.186 0.000 2.403 64 Q HA 0.175 4.516 4.340 0.003 0.000 0.203 64 Q C -0.415 175.577 176.000 -0.014 0.000 0.932 64 Q CA 0.373 56.197 55.803 0.036 0.000 0.945 64 Q CB 0.084 28.832 28.738 0.017 0.000 1.045 64 Q HN 0.689 nan 8.270 nan 0.000 0.511 65 N N -1.292 117.416 118.700 0.013 0.000 3.127 65 N HA 0.377 5.119 4.740 0.003 0.000 0.239 65 N C -2.244 173.261 175.510 -0.008 0.000 1.407 65 N CA -0.573 52.470 53.050 -0.013 0.000 0.891 65 N CB 1.865 40.331 38.487 -0.034 0.000 1.447 65 N HN -0.119 nan 8.380 nan 0.000 0.507 66 V N 0.135 120.034 119.914 -0.026 0.000 3.120 66 V HA 0.669 4.791 4.120 0.003 0.000 0.303 66 V C -0.639 175.423 176.094 -0.052 0.000 1.238 66 V CA -0.557 61.724 62.300 -0.031 0.000 1.008 66 V CB 1.986 33.794 31.823 -0.026 0.000 1.064 66 V HN 0.808 nan 8.190 nan 0.000 0.434 67 S N 2.622 118.293 115.700 -0.048 0.000 2.576 67 S HA 0.240 4.711 4.470 0.003 0.000 0.276 67 S C 1.070 175.576 174.600 -0.157 0.000 1.339 67 S CA 0.395 58.554 58.200 -0.069 0.000 1.039 67 S CB 0.802 63.995 63.200 -0.012 0.000 0.902 67 S HN 0.909 nan 8.310 nan 0.000 0.516 68 K N 2.449 122.666 120.400 -0.303 0.000 2.486 68 K HA 0.072 4.394 4.320 0.003 0.000 0.194 68 K C -0.482 175.767 176.600 -0.585 0.000 1.033 68 K CA 0.514 56.526 56.287 -0.458 0.000 1.004 68 K CB -0.098 32.054 32.500 -0.580 0.000 0.798 68 K HN 0.420 nan 8.250 nan 0.000 0.495 69 F N 1.149 120.922 119.950 -0.294 0.000 2.483 69 F HA 0.487 5.015 4.527 0.001 0.000 0.329 69 F C 1.347 176.969 175.800 -0.298 0.000 1.064 69 F CA -0.837 56.885 58.000 -0.463 0.000 0.986 69 F CB 1.055 39.322 39.000 -1.221 0.000 1.218 69 F HN -0.031 nan 8.300 nan 0.000 0.484 70 G N 0.074 108.881 108.800 0.011 0.000 2.494 70 G HA2 0.158 4.120 3.960 0.003 0.000 0.270 70 G HA3 0.158 4.120 3.960 0.003 0.000 0.270 70 G C -0.464 174.511 174.900 0.125 0.000 1.423 70 G CA -0.757 44.375 45.100 0.054 0.000 1.055 70 G HN 0.521 nan 8.290 nan 0.000 0.536 71 N N -0.166 118.613 118.700 0.132 0.000 2.441 71 N HA 0.492 5.234 4.740 0.003 0.000 0.251 71 N C 0.696 176.350 175.510 0.240 0.000 1.242 71 N CA 1.236 54.381 53.050 0.159 0.000 0.898 71 N CB 1.123 39.663 38.487 0.088 0.000 1.100 71 N HN 1.073 nan 8.380 nan 0.000 0.443 72 G N -0.761 108.160 108.800 0.201 0.000 2.288 72 G HA2 -0.085 3.877 3.960 0.003 0.000 0.227 72 G HA3 -0.085 3.877 3.960 0.003 0.000 0.227 72 G C -1.193 173.593 174.900 -0.190 0.000 1.339 72 G CA -0.714 44.404 45.100 0.029 0.000 1.057 72 G HN 0.356 nan 8.290 nan 0.000 0.470 73 S N 1.135 116.465 115.700 -0.618 0.000 4.087 73 S HA 0.469 4.941 4.470 0.003 0.000 0.213 73 S C -1.074 172.980 174.600 -0.910 0.000 1.415 73 S CA 0.052 57.888 58.200 -0.606 0.000 0.893 73 S CB -0.726 62.195 63.200 -0.465 0.000 1.529 73 S HN 0.391 nan 8.310 nan 0.000 0.457 74 Y N 0.221 120.450 120.300 -0.118 0.000 2.584 74 Y HA 0.216 4.768 4.550 0.002 0.000 0.358 74 Y C 0.742 176.612 175.900 -0.050 0.000 1.028 74 Y CA -0.969 57.055 58.100 -0.125 0.000 1.148 74 Y CB 0.020 38.406 38.460 -0.123 0.000 1.126 74 Y HN 0.116 nan 8.280 nan 0.000 0.658 75 T N 1.327 115.891 114.554 0.018 0.000 2.905 75 T HA 0.250 4.602 4.350 0.003 0.000 0.299 75 T C 1.274 175.998 174.700 0.040 0.000 1.024 75 T CA 1.794 63.903 62.100 0.015 0.000 1.151 75 T CB 0.391 69.251 68.868 -0.013 0.000 0.987 75 T HN 1.043 nan 8.240 nan 0.000 0.535 76 G N 2.730 111.548 108.800 0.030 0.000 2.199 76 G HA2 -0.195 3.766 3.960 0.003 0.000 0.254 76 G HA3 -0.195 3.766 3.960 0.003 0.000 0.254 76 G C 0.023 174.937 174.900 0.025 0.000 0.982 76 G CA -0.246 44.864 45.100 0.017 0.000 0.632 76 G HN 0.625 nan 8.290 nan 0.000 0.529 77 E N -0.218 120.021 120.200 0.065 0.000 2.248 77 E HA 0.610 4.962 4.350 0.003 0.000 0.272 77 E C -0.054 176.575 176.600 0.049 0.000 1.008 77 E CA -0.604 55.837 56.400 0.068 0.000 0.856 77 E CB 2.052 31.833 29.700 0.136 0.000 1.120 77 E HN 0.222 nan 8.360 nan 0.000 0.397 78 V N 2.229 122.157 119.914 0.022 0.000 2.334 78 V HA 0.169 4.291 4.120 0.003 0.000 0.281 78 V C 0.354 176.451 176.094 0.005 0.000 1.016 78 V CA -0.733 61.572 62.300 0.007 0.000 0.832 78 V CB 1.152 32.965 31.823 -0.017 0.000 0.999 78 V HN 0.700 nan 8.190 nan 0.000 0.439 79 S N 4.146 119.855 115.700 0.016 0.000 2.603 79 S HA 0.513 4.985 4.470 0.003 0.000 0.268 79 S C 1.437 176.030 174.600 -0.012 0.000 1.317 79 S CA 0.086 58.290 58.200 0.007 0.000 1.012 79 S CB 1.674 64.892 63.200 0.030 0.000 0.926 79 S HN 1.025 nan 8.310 nan 0.000 0.539 80 A N 0.836 123.644 122.820 -0.020 0.000 1.940 80 A HA -0.133 4.189 4.320 0.003 0.000 0.219 80 A C 2.120 179.692 177.584 -0.021 0.000 1.176 80 A CA 1.773 53.794 52.037 -0.025 0.000 0.631 80 A CB -1.139 17.843 19.000 -0.029 0.000 0.814 80 A HN 1.021 nan 8.150 nan 0.000 0.446 81 E N -0.250 119.945 120.200 -0.009 0.000 2.077 81 E HA -0.177 4.175 4.350 0.003 0.000 0.193 81 E C 1.865 178.460 176.600 -0.008 0.000 0.989 81 E CA 1.301 57.698 56.400 -0.004 0.000 0.800 81 E CB -0.215 29.491 29.700 0.009 0.000 0.746 81 E HN 0.675 nan 8.360 nan 0.000 0.452 82 I N 0.804 121.370 120.570 -0.007 0.000 2.226 82 I HA -0.259 3.913 4.170 0.003 0.000 0.245 82 I C 2.558 178.653 176.117 -0.038 0.000 1.100 82 I CA 0.980 62.271 61.300 -0.014 0.000 1.374 82 I CB -0.307 37.688 38.000 -0.007 0.000 1.057 82 I HN 0.198 nan 8.210 nan 0.000 0.413 83 A N 0.626 123.415 122.820 -0.052 0.000 1.908 83 A HA -0.287 4.035 4.320 0.003 0.000 0.218 83 A C 2.256 179.799 177.584 -0.070 0.000 1.181 83 A CA 2.098 54.083 52.037 -0.086 0.000 0.627 83 A CB -0.469 18.482 19.000 -0.080 0.000 0.818 83 A HN 0.247 nan 8.150 nan 0.000 0.445 84 K N 0.415 120.789 120.400 -0.043 0.000 2.057 84 K HA -0.175 4.147 4.320 0.003 0.000 0.207 84 K C 1.609 178.196 176.600 -0.022 0.000 1.049 84 K CA 1.966 58.233 56.287 -0.032 0.000 0.931 84 K CB -0.560 31.925 32.500 -0.025 0.000 0.714 84 K HN 0.478 nan 8.250 nan 0.000 0.440 85 D N -0.468 119.921 120.400 -0.017 0.000 2.178 85 D HA -0.126 4.516 4.640 0.003 0.000 0.201 85 D C 1.406 177.704 176.300 -0.003 0.000 0.980 85 D CA 0.981 54.977 54.000 -0.007 0.000 0.842 85 D CB 0.065 40.863 40.800 -0.003 0.000 0.948 85 D HN 0.279 nan 8.370 nan 0.000 0.472 86 L N -0.117 121.096 121.223 -0.017 0.000 2.591 86 L HA 0.116 4.458 4.340 0.003 0.000 0.228 86 L C 0.245 177.126 176.870 0.019 0.000 1.133 86 L CA 0.004 54.841 54.840 -0.005 0.000 0.880 86 L CB -0.216 41.814 42.059 -0.050 0.000 1.033 86 L HN 0.071 nan 8.230 nan 0.000 0.450 87 N N 0.398 119.101 118.700 0.006 0.000 2.725 87 N HA -0.197 4.545 4.740 0.003 0.000 0.249 87 N C -0.080 175.453 175.510 0.040 0.000 1.103 87 N CA 0.772 53.836 53.050 0.023 0.000 0.707 87 N CB -1.507 37.007 38.487 0.045 0.000 1.043 87 N HN 0.310 nan 8.380 nan 0.000 0.553 88 I N 1.065 121.617 120.570 -0.030 0.000 2.517 88 I HA -0.032 4.139 4.170 0.003 0.000 0.285 88 I C 1.790 177.899 176.117 -0.015 0.000 1.106 88 I CA 0.308 61.576 61.300 -0.053 0.000 1.402 88 I CB 0.800 38.629 38.000 -0.284 0.000 1.399 88 I HN 0.151 nan 8.210 nan 0.000 0.535 89 E N 5.546 125.766 120.200 0.033 0.000 2.122 89 E HA -0.050 4.302 4.350 0.003 0.000 0.190 89 E C -0.451 175.996 176.600 -0.255 0.000 0.977 89 E CA 0.871 57.197 56.400 -0.124 0.000 0.820 89 E CB 0.410 30.032 29.700 -0.130 0.000 0.770 89 E HN 0.551 nan 8.360 nan 0.000 0.462 90 Y N -0.547 119.810 120.300 0.095 0.000 2.536 90 Y HA 0.399 4.951 4.550 0.003 0.000 0.347 90 Y C -0.492 175.580 175.900 0.285 0.000 1.000 90 Y CA -1.221 57.005 58.100 0.210 0.000 1.051 90 Y CB 2.119 40.763 38.460 0.306 0.000 1.259 90 Y HN -0.190 nan 8.280 nan 0.000 0.468 91 V N 0.490 120.676 119.914 0.453 0.000 2.789 91 V HA 0.637 4.759 4.120 0.003 0.000 0.311 91 V C -0.737 175.475 176.094 0.196 0.000 1.073 91 V CA -1.152 61.333 62.300 0.308 0.000 0.921 91 V CB 1.783 33.677 31.823 0.119 0.000 1.009 91 V HN 0.672 nan 8.190 nan 0.000 0.426 92 I N 4.432 125.008 120.570 0.011 0.000 2.365 92 I HA 0.509 4.681 4.170 0.003 0.000 0.291 92 I C -0.424 175.649 176.117 -0.072 0.000 1.004 92 I CA -0.223 60.983 61.300 -0.157 0.000 1.311 92 I CB 1.308 39.105 38.000 -0.339 0.000 1.401 92 I HN 0.526 nan 8.210 nan 0.000 0.491 93 I N 4.493 125.013 120.570 -0.083 0.000 2.498 93 I HA 0.416 4.588 4.170 0.003 0.000 0.290 93 I C 0.752 176.825 176.117 -0.073 0.000 1.032 93 I CA -0.434 60.817 61.300 -0.081 0.000 1.073 93 I CB 1.916 39.839 38.000 -0.128 0.000 1.251 93 I HN 0.856 nan 8.210 nan 0.000 0.426 94 G N 3.342 112.126 108.800 -0.027 0.000 2.136 94 G HA2 -0.247 3.715 3.960 0.003 0.000 0.242 94 G HA3 -0.247 3.715 3.960 0.003 0.000 0.242 94 G C 0.371 175.273 174.900 0.004 0.000 0.989 94 G CA -0.189 44.908 45.100 -0.005 0.000 0.682 94 G HN 0.801 nan 8.290 nan 0.000 0.522 95 H N 1.467 120.502 119.070 -0.058 0.000 3.064 95 H HA 0.202 4.759 4.556 0.002 0.000 0.329 95 H C 2.143 177.440 175.328 -0.051 0.000 1.020 95 H CA 1.234 57.239 56.048 -0.071 0.000 1.402 95 H CB 0.891 30.613 29.762 -0.066 0.000 1.379 95 H HN 0.436 nan 8.280 nan 0.000 0.594 96 S N 3.175 118.646 115.700 -0.383 0.000 2.407 96 S HA -0.236 4.236 4.470 0.003 0.000 0.235 96 S C 1.538 176.117 174.600 -0.036 0.000 1.036 96 S CA 1.750 59.833 58.200 -0.195 0.000 1.013 96 S CB -0.168 62.852 63.200 -0.300 0.000 0.820 96 S HN 0.779 nan 8.310 nan 0.000 0.476 97 E N 0.953 121.308 120.200 0.258 0.000 2.150 97 E HA -0.018 4.333 4.350 0.003 0.000 0.193 97 E C 2.513 179.203 176.600 0.150 0.000 0.985 97 E CA 0.835 57.326 56.400 0.150 0.000 0.814 97 E CB -0.066 29.816 29.700 0.304 0.000 0.752 97 E HN 0.568 nan 8.360 nan 0.000 0.466 98 R N 0.345 120.989 120.500 0.240 0.000 2.093 98 R HA 0.063 4.405 4.340 0.003 0.000 0.224 98 R C 2.255 178.635 176.300 0.133 0.000 1.101 98 R CA 0.545 56.831 56.100 0.311 0.000 0.979 98 R CB -0.102 30.354 30.300 0.260 0.000 0.877 98 R HN 0.070 nan 8.270 nan 0.000 0.441 99 R N 0.934 121.457 120.500 0.039 0.000 2.096 99 R HA -0.135 4.206 4.340 0.003 0.000 0.235 99 R C 2.259 178.483 176.300 -0.126 0.000 1.127 99 R CA 1.420 57.512 56.100 -0.014 0.000 0.968 99 R CB -0.118 30.174 30.300 -0.014 0.000 0.861 99 R HN 0.135 nan 8.270 nan 0.000 0.440 100 K N 0.114 120.362 120.400 -0.252 0.000 1.995 100 K HA -0.093 4.229 4.320 0.003 0.000 0.207 100 K C 1.703 177.932 176.600 -0.618 0.000 1.041 100 K CA 1.211 57.232 56.287 -0.444 0.000 0.942 100 K CB -0.067 32.054 32.500 -0.632 0.000 0.731 100 K HN 0.129 nan 8.250 nan 0.000 0.439 101 Y N -1.156 118.831 120.300 -0.521 0.000 2.395 101 Y HA 0.006 4.556 4.550 0.000 0.000 0.293 101 Y C 1.041 176.212 175.900 -1.215 0.000 1.123 101 Y CA 0.343 57.894 58.100 -0.914 0.000 1.227 101 Y CB 0.348 38.109 38.460 -1.164 0.000 1.012 101 Y HN 0.024 nan 8.280 nan 0.000 0.552 102 F N -2.235 117.618 119.950 -0.161 0.000 2.683 102 F HA 0.249 4.781 4.527 0.008 0.000 0.306 102 F C -0.073 175.715 175.800 -0.019 0.000 1.102 102 F CA -0.491 57.470 58.000 -0.065 0.000 1.244 102 F CB -0.384 38.639 39.000 0.038 0.000 1.029 102 F HN 0.029 nan 8.300 nan 0.000 0.545 103 H N -0.315 118.822 119.070 0.113 0.000 2.741 103 H HA -0.193 4.368 4.556 0.008 0.000 0.305 103 H C 0.042 175.422 175.328 0.086 0.000 1.169 103 H CA 0.306 56.398 56.048 0.074 0.000 1.144 103 H CB -1.907 27.895 29.762 0.067 0.000 1.397 103 H HN 0.450 nan 8.280 nan 0.000 0.409 104 E N 1.501 121.789 120.200 0.148 0.000 2.376 104 E HA 0.158 4.510 4.350 0.003 0.000 0.266 104 E C 0.954 177.604 176.600 0.083 0.000 1.009 104 E CA 0.590 57.055 56.400 0.110 0.000 0.902 104 E CB 0.762 30.518 29.700 0.094 0.000 0.972 104 E HN 0.460 nan 8.360 nan 0.000 0.439 105 T N -0.312 114.283 114.554 0.067 0.000 2.936 105 T HA 0.143 4.495 4.350 0.003 0.000 0.282 105 T C 0.726 175.456 174.700 0.051 0.000 1.003 105 T CA -0.946 61.189 62.100 0.059 0.000 1.005 105 T CB 1.179 70.077 68.868 0.051 0.000 1.097 105 T HN 0.183 nan 8.240 nan 0.000 0.532 106 D N 0.175 120.610 120.400 0.058 0.000 2.133 106 D HA -0.128 4.513 4.640 0.003 0.000 0.195 106 D C 1.812 178.147 176.300 0.058 0.000 0.997 106 D CA 1.533 55.577 54.000 0.073 0.000 0.840 106 D CB -0.166 40.673 40.800 0.064 0.000 0.947 106 D HN 0.795 nan 8.370 nan 0.000 0.452 107 E N 0.906 121.125 120.200 0.032 0.000 2.106 107 E HA -0.137 4.215 4.350 0.003 0.000 0.192 107 E C 1.378 177.969 176.600 -0.016 0.000 0.984 107 E CA 1.122 57.529 56.400 0.011 0.000 0.806 107 E CB -0.075 29.628 29.700 0.004 0.000 0.750 107 E HN 0.129 nan 8.360 nan 0.000 0.458 108 D N -0.368 120.020 120.400 -0.021 0.000 2.117 108 D HA -0.137 4.505 4.640 0.003 0.000 0.197 108 D C 2.023 178.286 176.300 -0.062 0.000 0.987 108 D CA 1.282 55.245 54.000 -0.060 0.000 0.829 108 D CB -0.312 40.467 40.800 -0.035 0.000 0.961 108 D HN 0.124 nan 8.370 nan 0.000 0.460 109 V N 1.158 121.058 119.914 -0.025 0.000 2.287 109 V HA -0.258 3.864 4.120 0.003 0.000 0.248 109 V C 2.619 178.682 176.094 -0.051 0.000 1.053 109 V CA 1.805 64.077 62.300 -0.046 0.000 1.027 109 V CB -0.473 31.343 31.823 -0.012 0.000 0.646 109 V HN 0.161 nan 8.190 nan 0.000 0.447 110 R N 0.048 120.560 120.500 0.019 0.000 2.083 110 R HA -0.223 4.119 4.340 0.003 0.000 0.237 110 R C 2.288 178.575 176.300 -0.022 0.000 1.137 110 R CA 2.235 58.361 56.100 0.044 0.000 0.951 110 R CB -0.249 30.090 30.300 0.065 0.000 0.851 110 R HN 0.637 nan 8.270 nan 0.000 0.434 111 E N 0.072 120.235 120.200 -0.060 0.000 2.106 111 E HA -0.171 4.181 4.350 0.003 0.000 0.192 111 E C 2.052 178.578 176.600 -0.122 0.000 0.984 111 E CA 1.306 57.644 56.400 -0.103 0.000 0.806 111 E CB 0.094 29.697 29.700 -0.163 0.000 0.750 111 E HN 0.357 nan 8.360 nan 0.000 0.458 112 K N 0.454 120.779 120.400 -0.126 0.000 2.057 112 K HA -0.152 4.170 4.320 0.003 0.000 0.207 112 K C 2.150 178.692 176.600 -0.095 0.000 1.049 112 K CA 0.786 57.002 56.287 -0.118 0.000 0.931 112 K CB -0.125 32.309 32.500 -0.111 0.000 0.714 112 K HN 0.023 nan 8.250 nan 0.000 0.440 113 L N 1.715 122.879 121.223 -0.098 0.000 2.056 113 L HA -0.194 4.147 4.340 0.003 0.000 0.207 113 L C 2.459 179.294 176.870 -0.059 0.000 1.078 113 L CA 1.704 56.489 54.840 -0.092 0.000 0.749 113 L CB -0.522 41.468 42.059 -0.116 0.000 0.901 113 L HN 0.194 nan 8.230 nan 0.000 0.433 114 Q N -0.833 118.939 119.800 -0.046 0.000 2.061 114 Q HA -0.236 4.105 4.340 0.003 0.000 0.204 114 Q C 2.125 178.100 176.000 -0.041 0.000 0.984 114 Q CA 2.061 57.843 55.803 -0.035 0.000 0.846 114 Q CB -0.230 28.491 28.738 -0.030 0.000 0.902 114 Q HN 0.646 nan 8.270 nan 0.000 0.421 115 A N -0.146 122.641 122.820 -0.055 0.000 1.902 115 A HA -0.159 4.163 4.320 0.003 0.000 0.217 115 A C 2.245 179.804 177.584 -0.042 0.000 1.181 115 A CA 1.733 53.740 52.037 -0.050 0.000 0.623 115 A CB -0.627 18.332 19.000 -0.069 0.000 0.818 115 A HN 0.430 nan 8.150 nan 0.000 0.443 116 S N -0.009 115.663 115.700 -0.047 0.000 2.356 116 S HA -0.092 4.380 4.470 0.003 0.000 0.223 116 S C 1.831 176.408 174.600 -0.038 0.000 1.032 116 S CA 1.531 59.707 58.200 -0.040 0.000 1.005 116 S CB -0.461 62.715 63.200 -0.040 0.000 0.867 116 S HN 0.514 nan 8.310 nan 0.000 0.449 117 L N 1.327 122.526 121.223 -0.041 0.000 2.093 117 L HA -0.061 4.281 4.340 0.003 0.000 0.208 117 L C 2.536 179.388 176.870 -0.030 0.000 1.085 117 L CA 1.107 55.924 54.840 -0.039 0.000 0.755 117 L CB -0.485 41.547 42.059 -0.044 0.000 0.904 117 L HN 0.287 nan 8.230 nan 0.000 0.435 118 K N 0.537 120.922 120.400 -0.026 0.000 2.103 118 K HA -0.172 4.150 4.320 0.003 0.000 0.207 118 K C 1.290 177.880 176.600 -0.017 0.000 1.048 118 K CA 1.400 57.676 56.287 -0.018 0.000 0.930 118 K CB 0.035 32.526 32.500 -0.015 0.000 0.716 118 K HN 0.355 nan 8.250 nan 0.000 0.444 119 N N 1.179 119.866 118.700 -0.021 0.000 2.276 119 N HA 0.018 4.759 4.740 0.003 0.000 0.212 119 N C -0.845 174.649 175.510 -0.027 0.000 1.127 119 N CA 0.256 53.294 53.050 -0.020 0.000 0.834 119 N CB 0.196 38.671 38.487 -0.020 0.000 1.014 119 N HN 0.267 nan 8.380 nan 0.000 0.491 120 N N 0.198 118.880 118.700 -0.030 0.000 2.754 120 N HA -0.156 4.586 4.740 0.003 0.000 0.248 120 N C -0.966 174.512 175.510 -0.054 0.000 1.093 120 N CA 0.280 53.309 53.050 -0.036 0.000 0.699 120 N CB -1.241 37.229 38.487 -0.028 0.000 1.016 120 N HN 0.268 nan 8.380 nan 0.000 0.552 121 L N 0.087 121.277 121.223 -0.055 0.000 2.375 121 L HA 0.417 4.759 4.340 0.003 0.000 0.268 121 L C 0.727 177.547 176.870 -0.083 0.000 1.058 121 L CA -0.620 54.177 54.840 -0.073 0.000 0.803 121 L CB 1.031 43.065 42.059 -0.042 0.000 1.212 121 L HN 0.030 nan 8.230 nan 0.000 0.451 122 K N 1.209 121.524 120.400 -0.141 0.000 2.130 122 K HA 0.721 5.042 4.320 0.003 0.000 0.268 122 K C -0.750 175.907 176.600 0.094 0.000 0.983 122 K CA -0.526 55.708 56.287 -0.087 0.000 0.893 122 K CB 1.859 34.183 32.500 -0.293 0.000 1.066 122 K HN 0.654 nan 8.250 nan 0.000 0.450 123 A N 1.961 124.849 122.820 0.114 0.000 2.371 123 A HA 0.502 4.824 4.320 0.003 0.000 0.311 123 A C -0.927 176.704 177.584 0.079 0.000 1.068 123 A CA -0.738 51.356 52.037 0.095 0.000 0.744 123 A CB 1.236 20.223 19.000 -0.022 0.000 1.239 123 A HN 0.424 nan 8.150 nan 0.000 0.435 124 V N 3.367 123.322 119.914 0.068 0.000 2.311 124 V HA 0.348 4.470 4.120 0.003 0.000 0.275 124 V C -0.395 175.635 176.094 -0.107 0.000 1.022 124 V CA -0.372 61.905 62.300 -0.038 0.000 0.830 124 V CB 1.022 32.828 31.823 -0.028 0.000 1.012 124 V HN 0.614 nan 8.190 nan 0.000 0.452 125 V N 4.411 124.249 119.914 -0.127 0.000 2.370 125 V HA 0.391 4.512 4.120 0.003 0.000 0.283 125 V C 0.096 176.151 176.094 -0.066 0.000 1.023 125 V CA -0.435 61.757 62.300 -0.181 0.000 0.857 125 V CB 1.456 33.002 31.823 -0.461 0.000 0.985 125 V HN 0.912 nan 8.190 nan 0.000 0.443 126 C N 6.029 125.281 119.300 -0.080 0.000 2.366 126 C HA 0.954 5.416 4.460 0.003 0.000 0.345 126 C C -0.142 174.867 174.990 0.031 0.000 1.209 126 C CA -0.714 58.206 59.018 -0.163 0.000 2.050 126 C CB 0.129 27.728 27.740 -0.234 0.000 2.359 126 C HN 0.896 nan 8.230 nan 0.000 0.527 127 F N -0.574 119.365 119.950 -0.018 0.000 2.877 127 F HA 0.922 5.449 4.527 0.001 0.000 0.319 127 F C -0.162 175.680 175.800 0.070 0.000 1.174 127 F CA -0.280 57.749 58.000 0.048 0.000 0.903 127 F CB 1.029 40.120 39.000 0.152 0.000 1.357 127 F HN 1.069 nan 8.300 nan 0.000 0.472 128 G N 0.377 109.384 108.800 0.345 0.000 2.352 128 G HA2 0.428 4.390 3.960 0.003 0.000 0.305 128 G HA3 0.428 4.390 3.960 0.003 0.000 0.305 128 G C -2.317 172.739 174.900 0.261 0.000 1.537 128 G CA -0.623 44.668 45.100 0.319 0.000 0.959 128 G HN 1.068 nan 8.290 nan 0.000 0.668 129 E N 0.229 120.640 120.200 0.352 0.000 2.248 129 E HA 0.678 5.029 4.350 0.003 0.000 0.272 129 E C 0.602 177.359 176.600 0.263 0.000 1.008 129 E CA 0.001 56.560 56.400 0.265 0.000 0.856 129 E CB 1.653 31.498 29.700 0.241 0.000 1.120 129 E HN 1.019 nan 8.360 nan 0.000 0.397 130 S N 2.214 118.017 115.700 0.173 0.000 2.634 130 S HA 0.066 4.538 4.470 0.003 0.000 0.261 130 S C 1.263 175.989 174.600 0.209 0.000 1.271 130 S CA -0.518 57.773 58.200 0.152 0.000 0.985 130 S CB 0.729 63.978 63.200 0.082 0.000 0.968 130 S HN 0.587 nan 8.310 nan 0.000 0.568 131 L N 0.914 122.256 121.223 0.199 0.000 2.012 131 L HA -0.074 4.268 4.340 0.003 0.000 0.210 131 L C 2.631 179.564 176.870 0.105 0.000 1.073 131 L CA 2.440 57.400 54.840 0.200 0.000 0.748 131 L CB -1.202 40.952 42.059 0.159 0.000 0.891 131 L HN 1.019 nan 8.230 nan 0.000 0.431 132 E N -1.064 119.181 120.200 0.074 0.000 2.058 132 E HA -0.304 4.048 4.350 0.003 0.000 0.194 132 E C 2.140 178.760 176.600 0.033 0.000 0.997 132 E CA 1.709 58.135 56.400 0.045 0.000 0.801 132 E CB -0.150 29.572 29.700 0.037 0.000 0.746 132 E HN 0.694 nan 8.360 nan 0.000 0.450 133 Q N -0.072 119.755 119.800 0.046 0.000 2.084 133 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 133 Q C 2.330 178.331 176.000 0.001 0.000 0.978 133 Q CA 1.643 57.466 55.803 0.033 0.000 0.844 133 Q CB -0.167 28.606 28.738 0.059 0.000 0.898 133 Q HN 0.164 nan 8.270 nan 0.000 0.426 134 R N 1.040 121.531 120.500 -0.015 0.000 2.075 134 R HA -0.159 4.183 4.340 0.003 0.000 0.232 134 R C 1.743 177.980 176.300 -0.106 0.000 1.126 134 R CA 1.492 57.517 56.100 -0.126 0.000 0.963 134 R CB 0.056 30.163 30.300 -0.321 0.000 0.858 134 R HN 0.257 nan 8.270 nan 0.000 0.435 135 E N 0.191 120.361 120.200 -0.052 0.000 2.160 135 E HA -0.221 4.131 4.350 0.003 0.000 0.195 135 E C 1.724 178.306 176.600 -0.030 0.000 0.991 135 E CA 1.230 57.609 56.400 -0.035 0.000 0.810 135 E CB 0.061 29.760 29.700 -0.002 0.000 0.742 135 E HN 0.513 nan 8.360 nan 0.000 0.466 136 Q N 0.248 120.035 119.800 -0.022 0.000 2.444 136 Q HA -0.005 4.337 4.340 0.003 0.000 0.206 136 Q C -0.026 175.958 176.000 -0.027 0.000 0.948 136 Q CA -0.134 55.658 55.803 -0.018 0.000 0.946 136 Q CB 0.172 28.906 28.738 -0.006 0.000 1.027 136 Q HN 0.146 nan 8.270 nan 0.000 0.513 137 N N 0.848 119.521 118.700 -0.044 0.000 2.758 137 N HA -0.181 4.561 4.740 0.003 0.000 0.248 137 N C -0.731 174.756 175.510 -0.039 0.000 1.076 137 N CA 0.795 53.814 53.050 -0.052 0.000 0.696 137 N CB -0.732 37.729 38.487 -0.043 0.000 0.979 137 N HN 0.259 nan 8.380 nan 0.000 0.550 138 K N -1.166 119.215 120.400 -0.032 0.000 2.455 138 K HA 0.216 4.538 4.320 0.003 0.000 0.206 138 K C 1.207 177.804 176.600 -0.006 0.000 1.027 138 K CA 0.303 56.580 56.287 -0.015 0.000 1.113 138 K CB 0.379 32.877 32.500 -0.003 0.000 0.850 138 K HN 0.189 nan 8.250 nan 0.000 0.503 139 T N 1.822 116.363 114.554 -0.021 0.000 2.635 139 T HA -0.165 4.187 4.350 0.003 0.000 0.267 139 T C 1.776 176.483 174.700 0.011 0.000 1.040 139 T CA 1.363 63.464 62.100 0.003 0.000 1.156 139 T CB -0.100 68.744 68.868 -0.040 0.000 0.863 139 T HN 0.205 nan 8.240 nan 0.000 0.430 140 I N 0.689 121.250 120.570 -0.016 0.000 2.226 140 I HA -0.153 4.019 4.170 0.003 0.000 0.245 140 I C 2.787 178.893 176.117 -0.019 0.000 1.100 140 I CA 1.366 62.654 61.300 -0.021 0.000 1.374 140 I CB -0.436 37.546 38.000 -0.031 0.000 1.057 140 I HN 0.374 nan 8.210 nan 0.000 0.413 141 E N 1.057 121.247 120.200 -0.016 0.000 2.070 141 E HA -0.222 4.130 4.350 0.003 0.000 0.197 141 E C 2.291 178.885 176.600 -0.010 0.000 1.004 141 E CA 1.867 58.257 56.400 -0.017 0.000 0.805 141 E CB 0.113 29.805 29.700 -0.012 0.000 0.744 141 E HN 0.274 nan 8.360 nan 0.000 0.451 142 V N 1.065 120.987 119.914 0.014 0.000 2.307 142 V HA -0.238 3.884 4.120 0.003 0.000 0.245 142 V C 2.411 178.527 176.094 0.037 0.000 1.045 142 V CA 1.664 63.986 62.300 0.036 0.000 1.024 142 V CB -0.357 31.509 31.823 0.072 0.000 0.651 142 V HN 0.329 nan 8.190 nan 0.000 0.449 143 I N -0.082 120.519 120.570 0.052 0.000 2.315 143 I HA -0.208 3.964 4.170 0.003 0.000 0.248 143 I C 2.506 178.551 176.117 -0.121 0.000 1.117 143 I CA 1.579 62.900 61.300 0.035 0.000 1.404 143 I CB -0.568 37.501 38.000 0.113 0.000 1.071 143 I HN 0.317 nan 8.210 nan 0.000 0.419 144 T N 0.500 114.998 114.554 -0.095 0.000 2.708 144 T HA -0.248 4.104 4.350 0.003 0.000 0.266 144 T C 1.947 176.552 174.700 -0.157 0.000 1.037 144 T CA 1.522 63.542 62.100 -0.133 0.000 1.146 144 T CB -0.177 68.638 68.868 -0.088 0.000 0.865 144 T HN 0.306 nan 8.240 nan 0.000 0.435 145 K N 0.742 121.079 120.400 -0.105 0.000 2.026 145 K HA -0.125 4.197 4.320 0.003 0.000 0.208 145 K C 2.452 178.978 176.600 -0.124 0.000 1.048 145 K CA 1.286 57.517 56.287 -0.094 0.000 0.929 145 K CB -0.069 32.405 32.500 -0.044 0.000 0.713 145 K HN 0.384 nan 8.250 nan 0.000 0.439 146 Q N -0.035 119.696 119.800 -0.115 0.000 2.084 146 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 146 Q C 2.133 177.950 176.000 -0.306 0.000 0.978 146 Q CA 1.554 57.298 55.803 -0.097 0.000 0.844 146 Q CB 0.078 28.825 28.738 0.015 0.000 0.898 146 Q HN 0.163 nan 8.270 nan 0.000 0.426 147 V N 1.137 120.697 119.914 -0.589 0.000 2.379 147 V HA -0.220 3.901 4.120 0.003 0.000 0.245 147 V C 1.907 177.428 176.094 -0.955 0.000 1.044 147 V CA 1.648 63.340 62.300 -1.013 0.000 1.036 147 V CB -0.334 31.023 31.823 -0.776 0.000 0.664 147 V HN 0.264 nan 8.190 nan 0.000 0.453 148 K N 0.292 120.390 120.400 -0.504 0.000 2.360 148 K HA -0.045 4.276 4.320 0.003 0.000 0.201 148 K C 2.155 178.584 176.600 -0.286 0.000 1.046 148 K CA 1.063 57.142 56.287 -0.347 0.000 0.945 148 K CB -0.306 32.071 32.500 -0.205 0.000 0.750 148 K HN 0.484 nan 8.250 nan 0.000 0.464 149 A N 0.949 123.611 122.820 -0.263 0.000 2.019 149 A HA -0.150 4.172 4.320 0.003 0.000 0.219 149 A C 1.676 179.254 177.584 -0.010 0.000 1.164 149 A CA 1.406 53.392 52.037 -0.085 0.000 0.644 149 A CB -0.413 18.604 19.000 0.028 0.000 0.805 149 A HN 0.512 nan 8.150 nan 0.000 0.449 150 F N -4.761 115.147 119.950 -0.069 0.000 2.880 150 F HA 0.375 4.903 4.527 0.001 0.000 0.346 150 F C 1.226 176.991 175.800 -0.058 0.000 1.054 150 F CA 0.097 58.062 58.000 -0.060 0.000 1.151 150 F CB -0.084 38.882 39.000 -0.056 0.000 1.066 150 F HN -0.110 nan 8.300 nan 0.000 0.566 151 V N 2.962 122.610 119.914 -0.443 0.000 2.626 151 V HA -0.209 3.913 4.120 0.003 0.000 0.252 151 V C 2.126 178.206 176.094 -0.024 0.000 1.067 151 V CA 2.694 64.849 62.300 -0.242 0.000 1.081 151 V CB -0.587 31.026 31.823 -0.351 0.000 0.686 151 V HN 0.596 nan 8.190 nan 0.000 0.468 152 D N -0.615 119.767 120.400 -0.029 0.000 2.310 152 D HA -0.188 4.454 4.640 0.003 0.000 0.212 152 D C 1.891 178.208 176.300 0.028 0.000 0.965 152 D CA 0.943 54.953 54.000 0.016 0.000 0.879 152 D CB -0.237 40.562 40.800 -0.001 0.000 0.921 152 D HN 0.501 nan 8.370 nan 0.000 0.510 153 L N 0.382 121.624 121.223 0.030 0.000 2.395 153 L HA 0.101 4.443 4.340 0.003 0.000 0.218 153 L C 1.217 178.068 176.870 -0.032 0.000 1.130 153 L CA 0.156 55.006 54.840 0.016 0.000 0.826 153 L CB -0.175 41.907 42.059 0.037 0.000 0.941 153 L HN -0.076 nan 8.230 nan 0.000 0.451 154 I N 1.460 121.976 120.570 -0.089 0.000 2.517 154 I HA -0.067 4.105 4.170 0.003 0.000 0.285 154 I C 0.977 176.943 176.117 -0.253 0.000 1.106 154 I CA 0.009 61.119 61.300 -0.317 0.000 1.402 154 I CB 0.632 38.182 38.000 -0.751 0.000 1.399 154 I HN 0.205 nan 8.210 nan 0.000 0.535 155 D N 4.763 125.060 120.400 -0.173 0.000 2.615 155 D HA -0.055 4.587 4.640 0.003 0.000 0.259 155 D C 0.504 176.839 176.300 0.059 0.000 0.999 155 D CA 0.260 54.261 54.000 0.001 0.000 0.938 155 D CB 0.073 40.881 40.800 0.014 0.000 1.121 155 D HN 0.390 nan 8.370 nan 0.000 0.487 156 N N 0.005 118.679 118.700 -0.042 0.000 2.469 156 N HA 0.106 4.848 4.740 0.003 0.000 0.253 156 N C -0.744 174.752 175.510 -0.024 0.000 0.970 156 N CA -0.560 52.520 53.050 0.049 0.000 0.940 156 N CB 0.694 39.199 38.487 0.031 0.000 1.128 156 N HN -0.110 nan 8.380 nan 0.000 0.503 157 F N 0.950 120.926 119.950 0.042 0.000 2.816 157 F HA 0.122 4.650 4.527 0.003 0.000 0.302 157 F C 1.353 177.187 175.800 0.057 0.000 1.178 157 F CA 0.077 58.106 58.000 0.050 0.000 1.421 157 F CB 0.352 39.378 39.000 0.043 0.000 1.114 157 F HN 0.417 nan 8.300 nan 0.000 0.573 158 D N -0.837 119.660 120.400 0.161 0.000 2.333 158 D HA -0.026 4.616 4.640 0.003 0.000 0.208 158 D C 1.268 177.634 176.300 0.110 0.000 0.984 158 D CA 0.734 54.815 54.000 0.135 0.000 0.873 158 D CB -0.213 40.661 40.800 0.123 0.000 0.935 158 D HN 0.387 nan 8.370 nan 0.000 0.521 159 N N -0.366 118.364 118.700 0.051 0.000 2.254 159 N HA 0.067 4.809 4.740 0.003 0.000 0.190 159 N C -0.436 175.082 175.510 0.013 0.000 1.107 159 N CA -0.035 53.035 53.050 0.033 0.000 0.869 159 N CB 1.643 40.123 38.487 -0.011 0.000 0.983 159 N HN -0.141 nan 8.380 nan 0.000 0.487 160 V N 1.892 121.789 119.914 -0.029 0.000 2.487 160 V HA 0.435 4.556 4.120 0.003 0.000 0.298 160 V C -0.729 175.349 176.094 -0.026 0.000 1.028 160 V CA -0.678 61.596 62.300 -0.043 0.000 0.860 160 V CB 1.856 33.616 31.823 -0.106 0.000 0.991 160 V HN -0.012 nan 8.190 nan 0.000 0.427 161 I N 5.420 125.950 120.570 -0.067 0.000 2.436 161 I HA 0.458 4.630 4.170 0.003 0.000 0.289 161 I C -0.263 175.803 176.117 -0.085 0.000 1.010 161 I CA -0.079 61.124 61.300 -0.160 0.000 1.098 161 I CB 1.734 39.422 38.000 -0.521 0.000 1.266 161 I HN 0.364 nan 8.210 nan 0.000 0.434 162 L N 6.072 127.300 121.223 0.008 0.000 2.357 162 L HA 0.687 5.029 4.340 0.003 0.000 0.273 162 L C -0.635 176.194 176.870 -0.067 0.000 1.080 162 L CA -0.997 53.909 54.840 0.110 0.000 0.803 162 L CB 1.420 43.678 42.059 0.333 0.000 1.174 162 L HN 0.231 nan 8.230 nan 0.000 0.443 163 V N 1.879 121.658 119.914 -0.226 0.000 2.525 163 V HA 0.202 4.324 4.120 0.003 0.000 0.299 163 V C -0.991 174.728 176.094 -0.626 0.000 1.034 163 V CA -0.660 61.451 62.300 -0.315 0.000 0.863 163 V CB 1.654 33.328 31.823 -0.248 0.000 0.999 163 V HN 0.454 nan 8.190 nan 0.000 0.423 164 Y N 4.206 124.155 120.300 -0.585 0.000 2.404 164 Y HA 0.442 4.993 4.550 0.002 0.000 0.344 164 Y C 0.385 176.063 175.900 -0.371 0.000 0.995 164 Y CA -0.767 57.000 58.100 -0.555 0.000 1.201 164 Y CB 0.784 39.051 38.460 -0.322 0.000 1.151 164 Y HN 0.686 nan 8.280 nan 0.000 0.517 165 E N 8.925 128.623 120.200 -0.836 0.000 2.081 165 E HA 0.218 4.570 4.350 0.003 0.000 0.276 165 E C -2.507 173.494 176.600 -0.998 0.000 0.950 165 E CA -2.241 53.664 56.400 -0.826 0.000 0.776 165 E CB 0.946 30.306 29.700 -0.566 0.000 1.094 165 E HN 0.455 nan 8.360 nan 0.000 0.402 166 P HA 0.061 nan 4.420 nan 0.000 0.244 166 P C 0.463 177.338 177.300 -0.708 0.000 1.769 166 P CA 0.044 62.645 63.100 -0.832 0.000 1.102 166 P CB 0.110 31.353 31.700 -0.762 0.000 1.937 167 L N 1.324 122.349 121.223 -0.329 0.000 2.265 167 L HA -0.086 4.256 4.340 0.003 0.000 0.215 167 L C 2.389 179.189 176.870 -0.117 0.000 1.117 167 L CA 1.018 55.733 54.840 -0.208 0.000 0.782 167 L CB -0.891 41.110 42.059 -0.097 0.000 0.914 167 L HN 0.395 nan 8.230 nan 0.000 0.441 168 W N 0.256 121.537 121.300 -0.032 0.000 2.468 168 W HA 0.007 4.666 4.660 -0.001 0.000 0.262 168 W C 1.158 177.678 176.519 0.002 0.000 1.241 168 W CA 0.693 58.040 57.345 0.002 0.000 1.232 168 W CB -0.599 28.884 29.460 0.038 0.000 1.124 168 W HN 0.174 nan 8.180 nan 0.000 0.597 169 A N 0.621 123.045 122.820 -0.660 0.000 2.606 169 A HA 0.469 4.791 4.320 0.003 0.000 0.290 169 A C -0.226 177.132 177.584 -0.377 0.000 1.174 169 A CA -0.370 51.303 52.037 -0.606 0.000 0.958 169 A CB -0.509 17.809 19.000 -1.135 0.000 1.194 169 A HN 0.162 nan 8.150 nan 0.000 0.526 170 I N -0.037 120.368 120.570 -0.275 0.000 2.411 170 I HA 0.478 4.650 4.170 0.003 0.000 0.284 170 I C 1.146 177.196 176.117 -0.112 0.000 1.012 170 I CA -0.101 61.083 61.300 -0.194 0.000 1.119 170 I CB 1.614 39.483 38.000 -0.219 0.000 1.261 170 I HN 0.355 nan 8.210 nan 0.000 0.448 171 G N 3.750 112.503 108.800 -0.079 0.000 2.179 171 G HA2 -0.323 3.639 3.960 0.003 0.000 0.257 171 G HA3 -0.323 3.639 3.960 0.003 0.000 0.257 171 G C 0.687 175.572 174.900 -0.026 0.000 1.010 171 G CA 0.881 45.956 45.100 -0.043 0.000 0.736 171 G HN 0.710 nan 8.290 nan 0.000 0.513 172 T N -4.091 110.447 114.554 -0.026 0.000 2.985 172 T HA 0.472 4.823 4.350 0.003 0.000 0.254 172 T C 2.304 177.016 174.700 0.019 0.000 1.021 172 T CA 1.557 63.661 62.100 0.007 0.000 0.957 172 T CB 0.663 69.550 68.868 0.032 0.000 1.047 172 T HN 2.082 nan 8.240 nan 0.000 0.511 173 G N 1.643 110.447 108.800 0.005 0.000 2.176 173 G HA2 -0.223 3.739 3.960 0.003 0.000 0.253 173 G HA3 -0.223 3.739 3.960 0.003 0.000 0.253 173 G C -0.017 174.902 174.900 0.033 0.000 0.979 173 G CA 0.140 45.249 45.100 0.016 0.000 0.641 173 G HN 0.660 nan 8.290 nan 0.000 0.530 174 K N 0.713 121.139 120.400 0.044 0.000 2.098 174 K HA 0.614 4.936 4.320 0.003 0.000 0.261 174 K C 0.150 176.750 176.600 0.001 0.000 0.987 174 K CA 0.263 56.603 56.287 0.087 0.000 0.916 174 K CB 1.545 34.181 32.500 0.227 0.000 1.039 174 K HN 0.320 nan 8.250 nan 0.000 0.455 175 T N -1.706 112.871 114.554 0.039 0.000 2.861 175 T HA 0.589 4.940 4.350 0.003 0.000 0.287 175 T C -0.893 173.820 174.700 0.022 0.000 1.003 175 T CA -0.889 61.194 62.100 -0.028 0.000 0.977 175 T CB 1.561 70.430 68.868 0.003 0.000 0.996 175 T HN 0.549 nan 8.240 nan 0.000 0.448 176 A N 3.453 126.223 122.820 -0.084 0.000 2.289 176 A HA 0.657 4.978 4.320 0.003 0.000 0.298 176 A C 0.914 178.561 177.584 0.105 0.000 1.208 176 A CA -0.469 51.625 52.037 0.095 0.000 0.845 176 A CB -0.065 18.941 19.000 0.010 0.000 1.125 176 A HN 1.260 nan 8.150 nan 0.000 0.517 177 T N 1.041 115.683 114.554 0.148 0.000 2.899 177 T HA 0.368 4.720 4.350 0.003 0.000 0.295 177 T C -1.820 172.878 174.700 -0.002 0.000 1.033 177 T CA -1.282 60.853 62.100 0.058 0.000 1.084 177 T CB 0.711 69.618 68.868 0.066 0.000 0.979 177 T HN 0.314 nan 8.240 nan 0.000 0.532 178 P HA -0.124 nan 4.420 nan 0.000 0.216 178 P C 1.441 178.694 177.300 -0.079 0.000 1.150 178 P CA 1.110 64.125 63.100 -0.141 0.000 0.843 178 P CB 0.104 31.735 31.700 -0.114 0.000 0.787 179 E N 0.113 120.302 120.200 -0.019 0.000 2.072 179 E HA -0.212 4.140 4.350 0.003 0.000 0.191 179 E C 2.037 178.665 176.600 0.045 0.000 0.985 179 E CA 1.527 57.930 56.400 0.005 0.000 0.801 179 E CB -0.809 28.899 29.700 0.014 0.000 0.750 179 E HN 0.220 nan 8.360 nan 0.000 0.452 180 Q N -0.247 119.610 119.800 0.095 0.000 2.124 180 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 180 Q C 2.172 178.319 176.000 0.246 0.000 0.977 180 Q CA 1.593 57.503 55.803 0.178 0.000 0.850 180 Q CB -0.250 28.663 28.738 0.291 0.000 0.901 180 Q HN 0.418 nan 8.270 nan 0.000 0.429 181 A N 0.817 123.764 122.820 0.212 0.000 1.877 181 A HA -0.291 4.030 4.320 0.003 0.000 0.216 181 A C 2.075 179.764 177.584 0.176 0.000 1.186 181 A CA 1.742 53.941 52.037 0.271 0.000 0.620 181 A CB -0.686 18.251 19.000 -0.104 0.000 0.822 181 A HN 0.317 nan 8.150 nan 0.000 0.443 182 Q N 0.307 120.109 119.800 0.003 0.000 2.077 182 Q HA -0.158 4.183 4.340 0.003 0.000 0.206 182 Q C 1.793 177.837 176.000 0.072 0.000 0.989 182 Q CA 2.133 57.929 55.803 -0.011 0.000 0.853 182 Q CB -0.716 28.001 28.738 -0.035 0.000 0.907 182 Q HN 0.646 nan 8.270 nan 0.000 0.418 183 L N -0.730 120.533 121.223 0.067 0.000 2.042 183 L HA -0.188 4.154 4.340 0.003 0.000 0.210 183 L C 2.364 179.256 176.870 0.038 0.000 1.076 183 L CA 1.234 56.103 54.840 0.048 0.000 0.749 183 L CB -0.593 41.487 42.059 0.035 0.000 0.893 183 L HN 0.146 nan 8.230 nan 0.000 0.432 184 V N -1.138 118.798 119.914 0.037 0.000 2.358 184 V HA -0.280 3.841 4.120 0.003 0.000 0.246 184 V C 2.412 178.465 176.094 -0.068 0.000 1.047 184 V CA 1.561 63.790 62.300 -0.118 0.000 1.035 184 V CB -0.820 30.722 31.823 -0.469 0.000 0.658 184 V HN 0.464 nan 8.190 nan 0.000 0.452 185 H N 0.220 119.252 119.070 -0.064 0.000 2.352 185 H HA -0.220 4.338 4.556 0.003 0.000 0.299 185 H C 2.466 177.806 175.328 0.021 0.000 1.097 185 H CA 2.081 58.138 56.048 0.016 0.000 1.311 185 H CB 0.139 29.942 29.762 0.068 0.000 1.377 185 H HN 0.361 nan 8.280 nan 0.000 0.504 186 K N 1.165 121.646 120.400 0.136 0.000 2.057 186 K HA -0.156 4.166 4.320 0.003 0.000 0.207 186 K C 1.964 178.585 176.600 0.035 0.000 1.049 186 K CA 1.480 57.811 56.287 0.073 0.000 0.931 186 K CB 0.148 32.678 32.500 0.051 0.000 0.714 186 K HN 0.338 nan 8.250 nan 0.000 0.440 187 E N 0.412 120.620 120.200 0.013 0.000 2.077 187 E HA -0.192 4.160 4.350 0.003 0.000 0.193 187 E C 2.019 178.612 176.600 -0.011 0.000 0.989 187 E CA 1.530 57.923 56.400 -0.012 0.000 0.800 187 E CB -0.119 29.561 29.700 -0.034 0.000 0.746 187 E HN 0.343 nan 8.360 nan 0.000 0.452 188 I N 0.632 121.201 120.570 -0.002 0.000 2.226 188 I HA -0.279 3.892 4.170 0.003 0.000 0.245 188 I C 2.690 178.826 176.117 0.031 0.000 1.100 188 I CA 1.067 62.382 61.300 0.026 0.000 1.374 188 I CB -0.203 37.850 38.000 0.089 0.000 1.057 188 I HN 0.012 nan 8.210 nan 0.000 0.413 189 R N 1.181 121.708 120.500 0.045 0.000 2.096 189 R HA -0.215 4.127 4.340 0.003 0.000 0.235 189 R C 2.348 178.655 176.300 0.013 0.000 1.127 189 R CA 1.523 57.650 56.100 0.045 0.000 0.968 189 R CB -0.103 30.233 30.300 0.059 0.000 0.861 189 R HN 0.242 nan 8.270 nan 0.000 0.440 190 K N 0.519 120.921 120.400 0.003 0.000 2.057 190 K HA -0.138 4.184 4.320 0.003 0.000 0.207 190 K C 1.953 178.536 176.600 -0.028 0.000 1.049 190 K CA 1.534 57.813 56.287 -0.014 0.000 0.931 190 K CB -0.103 32.389 32.500 -0.014 0.000 0.714 190 K HN 0.159 nan 8.250 nan 0.000 0.440 191 I N 0.799 121.348 120.570 -0.035 0.000 2.208 191 I HA -0.284 3.888 4.170 0.003 0.000 0.245 191 I C 2.183 178.265 176.117 -0.058 0.000 1.097 191 I CA 0.961 62.225 61.300 -0.059 0.000 1.363 191 I CB -0.146 37.801 38.000 -0.088 0.000 1.051 191 I HN -0.002 nan 8.210 nan 0.000 0.413 192 V N 0.890 120.785 119.914 -0.032 0.000 2.343 192 V HA -0.313 3.809 4.120 0.003 0.000 0.247 192 V C 2.510 178.577 176.094 -0.045 0.000 1.051 192 V CA 2.010 64.305 62.300 -0.008 0.000 1.036 192 V CB -0.744 31.115 31.823 0.060 0.000 0.654 192 V HN 0.435 nan 8.190 nan 0.000 0.451 193 K N 0.093 120.463 120.400 -0.049 0.000 2.063 193 K HA -0.244 4.078 4.320 0.003 0.000 0.208 193 K C 1.679 178.241 176.600 -0.062 0.000 1.048 193 K CA 2.109 58.356 56.287 -0.067 0.000 0.928 193 K CB -0.189 32.282 32.500 -0.048 0.000 0.713 193 K HN 0.433 nan 8.250 nan 0.000 0.442 194 D N -0.602 119.767 120.400 -0.051 0.000 2.289 194 D HA -0.065 4.577 4.640 0.003 0.000 0.207 194 D C 1.665 177.936 176.300 -0.048 0.000 0.966 194 D CA 1.451 55.422 54.000 -0.047 0.000 0.868 194 D CB 0.274 41.048 40.800 -0.043 0.000 0.943 194 D HN 0.490 nan 8.370 nan 0.000 0.514 195 T N -3.394 111.130 114.554 -0.051 0.000 3.037 195 T HA 0.080 4.432 4.350 0.003 0.000 0.252 195 T C 1.971 176.656 174.700 -0.025 0.000 1.073 195 T CA 0.143 62.216 62.100 -0.046 0.000 1.091 195 T CB -0.125 68.704 68.868 -0.066 0.000 0.935 195 T HN 0.096 nan 8.240 nan 0.000 0.488 196 C N 0.229 119.509 119.300 -0.035 0.000 2.508 196 C HA 0.782 5.244 4.460 0.003 0.000 0.407 196 C C 1.311 176.235 174.990 -0.110 0.000 1.494 196 C CA 0.287 59.282 59.018 -0.038 0.000 2.531 196 C CB 0.365 28.100 27.740 -0.008 0.000 2.480 196 C HN 0.913 nan 8.230 nan 0.000 0.614 197 G N -0.014 108.695 108.800 -0.153 0.000 2.350 197 G HA2 0.225 4.187 3.960 0.003 0.000 0.305 197 G HA3 0.225 4.187 3.960 0.003 0.000 0.305 197 G C -0.228 174.573 174.900 -0.165 0.000 1.479 197 G CA 0.276 45.289 45.100 -0.146 0.000 0.949 197 G HN 0.186 nan 8.290 nan 0.000 0.651 198 E N 0.101 120.232 120.200 -0.116 0.000 2.051 198 E HA -0.122 4.230 4.350 0.003 0.000 0.192 198 E C 2.228 178.759 176.600 -0.114 0.000 0.991 198 E CA 1.562 57.905 56.400 -0.096 0.000 0.799 198 E CB -0.041 29.622 29.700 -0.062 0.000 0.748 198 E HN 0.483 nan 8.360 nan 0.000 0.449 199 K N -0.030 120.296 120.400 -0.124 0.000 2.063 199 K HA -0.262 4.059 4.320 0.003 0.000 0.208 199 K C 2.205 178.692 176.600 -0.188 0.000 1.048 199 K CA 1.855 58.071 56.287 -0.119 0.000 0.928 199 K CB 0.027 32.469 32.500 -0.097 0.000 0.713 199 K HN 0.068 nan 8.250 nan 0.000 0.442 200 Q N 0.165 119.748 119.800 -0.362 0.000 2.050 200 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 200 Q C 2.051 177.786 176.000 -0.441 0.000 0.980 200 Q CA 2.034 57.382 55.803 -0.758 0.000 0.840 200 Q CB -0.372 27.498 28.738 -1.446 0.000 0.898 200 Q HN 0.444 nan 8.270 nan 0.000 0.424 201 A N 0.930 123.590 122.820 -0.267 0.000 1.940 201 A HA -0.219 4.103 4.320 0.003 0.000 0.219 201 A C 1.749 179.321 177.584 -0.019 0.000 1.176 201 A CA 1.755 53.742 52.037 -0.084 0.000 0.631 201 A CB -0.563 18.399 19.000 -0.063 0.000 0.814 201 A HN 0.309 nan 8.150 nan 0.000 0.446 202 N N -0.775 117.902 118.700 -0.040 0.000 2.396 202 N HA -0.103 4.639 4.740 0.003 0.000 0.180 202 N C 1.737 177.263 175.510 0.027 0.000 1.028 202 N CA 1.198 54.247 53.050 -0.001 0.000 0.893 202 N CB -0.251 38.228 38.487 -0.014 0.000 0.967 202 N HN 0.760 nan 8.380 nan 0.000 0.440 203 Q N 0.073 119.890 119.800 0.027 0.000 2.163 203 Q HA 0.145 4.487 4.340 0.003 0.000 0.198 203 Q C 0.558 176.642 176.000 0.140 0.000 0.954 203 Q CA 0.091 55.943 55.803 0.082 0.000 0.851 203 Q CB 0.406 29.202 28.738 0.097 0.000 0.928 203 Q HN 0.283 nan 8.270 nan 0.000 0.459 204 I N 2.085 122.761 120.570 0.178 0.000 2.556 204 I HA 0.037 4.209 4.170 0.003 0.000 0.284 204 I C -0.470 175.737 176.117 0.150 0.000 1.114 204 I CA -0.289 61.143 61.300 0.220 0.000 1.418 204 I CB 0.504 38.700 38.000 0.327 0.000 1.394 204 I HN 0.064 nan 8.210 nan 0.000 0.552 205 R N 7.240 127.807 120.500 0.112 0.000 2.438 205 R HA 0.491 4.833 4.340 0.003 0.000 0.287 205 R C -0.941 175.397 176.300 0.064 0.000 1.077 205 R CA 0.131 56.280 56.100 0.082 0.000 1.034 205 R CB 0.488 30.797 30.300 0.017 0.000 0.993 205 R HN 0.516 nan 8.270 nan 0.000 0.459 206 I N 5.036 125.671 120.570 0.109 0.000 2.411 206 I HA 0.276 4.448 4.170 0.003 0.000 0.284 206 I C -0.563 175.668 176.117 0.189 0.000 1.012 206 I CA -0.535 60.824 61.300 0.099 0.000 1.119 206 I CB 1.010 39.068 38.000 0.097 0.000 1.261 206 I HN 0.259 nan 8.210 nan 0.000 0.448 207 L N 5.220 126.510 121.223 0.112 0.000 2.343 207 L HA 0.427 4.769 4.340 0.003 0.000 0.275 207 L C -0.578 176.524 176.870 0.388 0.000 1.056 207 L CA -0.974 53.991 54.840 0.209 0.000 0.804 207 L CB 1.042 43.151 42.059 0.085 0.000 1.203 207 L HN 0.439 nan 8.230 nan 0.000 0.440 208 Y N 0.581 121.095 120.300 0.357 0.000 2.359 208 Y HA 0.411 4.963 4.550 0.004 0.000 0.334 208 Y C 0.804 176.816 175.900 0.187 0.000 1.058 208 Y CA -0.499 57.817 58.100 0.360 0.000 1.244 208 Y CB 1.524 40.167 38.460 0.306 0.000 1.187 208 Y HN 0.597 nan 8.280 nan 0.000 0.510 209 G N 3.995 112.487 108.800 -0.515 0.000 3.651 209 G HA2 0.310 4.272 3.960 0.003 0.000 0.279 209 G HA3 0.310 4.272 3.960 0.003 0.000 0.279 209 G C 0.456 174.927 174.900 -0.715 0.000 1.024 209 G CA 0.135 44.944 45.100 -0.484 0.000 0.813 209 G HN 1.019 nan 8.290 nan 0.000 0.518 210 G N 0.112 108.088 108.800 -1.374 0.000 2.508 210 G HA2 0.362 4.324 3.960 0.003 0.000 0.278 210 G HA3 0.362 4.324 3.960 0.003 0.000 0.278 210 G C 0.129 174.807 174.900 -0.371 0.000 1.389 210 G CA -0.198 44.369 45.100 -0.889 0.000 1.050 210 G HN 0.190 nan 8.290 nan 0.000 0.522 211 S N -1.065 114.563 115.700 -0.119 0.000 2.465 211 S HA 0.360 4.831 4.470 0.003 0.000 0.280 211 S C -0.160 174.477 174.600 0.061 0.000 1.232 211 S CA -0.454 57.730 58.200 -0.027 0.000 1.066 211 S CB -0.244 62.937 63.200 -0.032 0.000 0.929 211 S HN 0.396 nan 8.310 nan 0.000 0.494 212 V N 6.550 126.465 119.914 0.002 0.000 2.540 212 V HA 0.578 4.700 4.120 0.003 0.000 0.302 212 V C -0.250 175.789 176.094 -0.092 0.000 1.035 212 V CA -0.916 61.336 62.300 -0.080 0.000 0.873 212 V CB 1.759 33.449 31.823 -0.222 0.000 0.992 212 V HN 1.004 nan 8.190 nan 0.000 0.428 213 N N 0.990 119.621 118.700 -0.116 0.000 2.902 213 N HA 0.327 5.068 4.740 0.003 0.000 0.268 213 N C 0.762 176.214 175.510 -0.097 0.000 1.450 213 N CA -0.158 52.851 53.050 -0.069 0.000 0.819 213 N CB 0.879 39.347 38.487 -0.032 0.000 1.540 213 N HN 0.444 nan 8.380 nan 0.000 0.545 214 T N -3.455 111.067 114.554 -0.052 0.000 2.929 214 T HA -0.069 4.283 4.350 0.003 0.000 0.271 214 T C 0.739 175.406 174.700 -0.054 0.000 1.085 214 T CA 1.097 63.164 62.100 -0.055 0.000 1.125 214 T CB -0.306 68.549 68.868 -0.022 0.000 0.874 214 T HN 0.456 nan 8.240 nan 0.000 0.494 215 E N 2.172 122.344 120.200 -0.047 0.000 2.230 215 E HA 0.007 4.358 4.350 0.003 0.000 0.192 215 E C 1.847 178.419 176.600 -0.047 0.000 0.987 215 E CA 0.904 57.282 56.400 -0.038 0.000 0.841 215 E CB -0.254 29.430 29.700 -0.025 0.000 0.783 215 E HN 0.845 nan 8.360 nan 0.000 0.481 216 N N 0.222 118.881 118.700 -0.070 0.000 2.197 216 N HA -0.065 4.676 4.740 0.003 0.000 0.201 216 N C 1.815 177.260 175.510 -0.107 0.000 1.148 216 N CA 0.661 53.664 53.050 -0.077 0.000 0.883 216 N CB -0.917 37.528 38.487 -0.069 0.000 1.012 216 N HN 0.181 nan 8.380 nan 0.000 0.507 217 C N -1.440 117.764 119.300 -0.160 0.000 2.413 217 C HA 0.016 4.478 4.460 0.003 0.000 0.276 217 C C 2.750 177.741 174.990 0.002 0.000 1.248 217 C CA 0.843 59.724 59.018 -0.229 0.000 1.742 217 C CB -1.444 26.074 27.740 -0.370 0.000 2.017 217 C HN 0.470 nan 8.230 nan 0.000 0.481 218 S N 1.850 117.547 115.700 -0.005 0.000 2.368 218 S HA -0.158 4.314 4.470 0.003 0.000 0.225 218 S C 2.236 176.845 174.600 0.015 0.000 1.030 218 S CA 2.217 60.431 58.200 0.024 0.000 0.999 218 S CB -0.618 62.586 63.200 0.006 0.000 0.844 218 S HN 0.949 nan 8.310 nan 0.000 0.459 219 S N 1.075 116.769 115.700 -0.011 0.000 2.399 219 S HA 0.002 4.474 4.470 0.003 0.000 0.231 219 S C 1.853 176.428 174.600 -0.040 0.000 1.022 219 S CA 1.097 59.282 58.200 -0.026 0.000 0.983 219 S CB -0.659 62.519 63.200 -0.038 0.000 0.803 219 S HN 0.517 nan 8.310 nan 0.000 0.480 220 L N -0.034 121.172 121.223 -0.029 0.000 2.068 220 L HA 0.148 4.489 4.340 0.003 0.000 0.204 220 L C 2.569 179.427 176.870 -0.020 0.000 1.076 220 L CA 0.836 55.648 54.840 -0.047 0.000 0.753 220 L CB -0.466 41.596 42.059 0.005 0.000 0.910 220 L HN 0.273 nan 8.230 nan 0.000 0.439 221 I N 0.167 120.777 120.570 0.066 0.000 2.454 221 I HA -0.281 3.890 4.170 0.003 0.000 0.254 221 I C 2.809 178.856 176.117 -0.117 0.000 1.156 221 I CA 1.561 62.772 61.300 -0.147 0.000 1.433 221 I CB -0.368 37.523 38.000 -0.182 0.000 1.082 221 I HN 0.340 nan 8.210 nan 0.000 0.432 222 Q N -0.708 119.076 119.800 -0.026 0.000 2.297 222 Q HA -0.030 4.312 4.340 0.003 0.000 0.204 222 Q C 0.981 176.983 176.000 0.003 0.000 0.962 222 Q CA 0.410 56.221 55.803 0.013 0.000 0.879 222 Q CB -1.344 27.404 28.738 0.017 0.000 0.947 222 Q HN 0.625 nan 8.270 nan 0.000 0.462 223 Q N 0.802 120.578 119.800 -0.040 0.000 2.330 223 Q HA 0.070 4.412 4.340 0.003 0.000 0.279 223 Q C 0.932 176.922 176.000 -0.016 0.000 1.024 223 Q CA 0.570 56.345 55.803 -0.046 0.000 0.900 223 Q CB 0.823 29.498 28.738 -0.106 0.000 1.221 223 Q HN 0.733 nan 8.270 nan 0.000 0.396 224 E N 2.413 122.619 120.200 0.011 0.000 2.118 224 E HA -0.213 4.139 4.350 0.003 0.000 0.195 224 E C -0.029 176.609 176.600 0.064 0.000 0.992 224 E CA 1.243 57.669 56.400 0.043 0.000 0.804 224 E CB 0.406 30.128 29.700 0.036 0.000 0.741 224 E HN 0.530 nan 8.360 nan 0.000 0.458 225 D N -0.326 120.104 120.400 0.050 0.000 2.395 225 D HA 0.128 4.770 4.640 0.003 0.000 0.213 225 D C -0.073 176.311 176.300 0.139 0.000 1.110 225 D CA 0.028 54.094 54.000 0.110 0.000 0.835 225 D CB 0.664 41.546 40.800 0.137 0.000 0.965 225 D HN 0.194 nan 8.370 nan 0.000 0.505 226 I N 1.762 122.307 120.570 -0.042 0.000 2.312 226 I HA 0.096 4.268 4.170 0.003 0.000 0.290 226 I C 0.401 176.445 176.117 -0.120 0.000 1.008 226 I CA -0.242 60.959 61.300 -0.165 0.000 1.226 226 I CB 1.333 39.099 38.000 -0.391 0.000 1.371 226 I HN -0.310 nan 8.210 nan 0.000 0.468 227 D N 5.330 125.708 120.400 -0.036 0.000 2.402 227 D HA 0.322 4.964 4.640 0.003 0.000 0.216 227 D C 0.750 176.866 176.300 -0.307 0.000 1.128 227 D CA 0.316 54.297 54.000 -0.032 0.000 0.833 227 D CB 1.312 42.230 40.800 0.197 0.000 0.971 227 D HN 0.824 nan 8.370 nan 0.000 0.503 228 G N 0.314 108.784 108.800 -0.550 0.000 2.339 228 G HA2 0.266 4.228 3.960 0.003 0.000 0.275 228 G HA3 0.266 4.228 3.960 0.003 0.000 0.275 228 G C -1.778 172.717 174.900 -0.676 0.000 1.323 228 G CA -1.027 43.561 45.100 -0.853 0.000 0.927 228 G HN 0.044 nan 8.290 nan 0.000 0.486 229 F N -1.411 118.628 119.950 0.148 0.000 2.654 229 F HA 0.741 5.269 4.527 0.002 0.000 0.308 229 F C -0.677 175.230 175.800 0.179 0.000 1.108 229 F CA -1.122 56.977 58.000 0.166 0.000 0.957 229 F CB 1.963 41.060 39.000 0.163 0.000 1.309 229 F HN 0.514 nan 8.300 nan 0.000 0.446 230 L N 3.108 124.513 121.223 0.305 0.000 2.277 230 L HA 0.716 5.058 4.340 0.003 0.000 0.284 230 L C -1.052 175.924 176.870 0.177 0.000 1.028 230 L CA -0.511 54.454 54.840 0.208 0.000 0.835 230 L CB 0.888 42.988 42.059 0.069 0.000 1.215 230 L HN 0.498 nan 8.230 nan 0.000 0.425 231 V N 5.761 125.810 119.914 0.224 0.000 2.439 231 V HA 0.627 4.749 4.120 0.003 0.000 0.282 231 V C 0.957 177.110 176.094 0.099 0.000 1.039 231 V CA 0.118 62.522 62.300 0.173 0.000 0.913 231 V CB 0.785 32.796 31.823 0.312 0.000 0.983 231 V HN 0.870 nan 8.190 nan 0.000 0.460 232 G N 2.801 111.641 108.800 0.067 0.000 3.287 232 G HA2 0.082 4.044 3.960 0.003 0.000 0.172 232 G HA3 0.082 4.044 3.960 0.003 0.000 0.172 232 G C 1.404 176.340 174.900 0.059 0.000 1.922 232 G CA 0.616 45.751 45.100 0.058 0.000 0.952 232 G HN 0.757 nan 8.290 nan 0.000 0.520 233 N N 0.685 119.408 118.700 0.038 0.000 2.137 233 N HA -0.005 4.736 4.740 0.003 0.000 0.190 233 N C 2.447 177.980 175.510 0.039 0.000 1.017 233 N CA 2.521 55.587 53.050 0.027 0.000 0.859 233 N CB -0.734 37.759 38.487 0.011 0.000 1.002 233 N HN 0.728 nan 8.380 nan 0.000 0.428 234 A N 0.572 123.429 122.820 0.061 0.000 2.070 234 A HA 0.023 4.345 4.320 0.003 0.000 0.220 234 A C 2.477 180.162 177.584 0.168 0.000 1.159 234 A CA 2.094 54.195 52.037 0.107 0.000 0.656 234 A CB -0.665 18.401 19.000 0.110 0.000 0.800 234 A HN 0.971 nan 8.150 nan 0.000 0.453 235 S N -0.757 114.983 115.700 0.067 0.000 2.603 235 S HA 0.157 4.628 4.470 0.003 0.000 0.220 235 S C 1.282 175.939 174.600 0.095 0.000 0.967 235 S CA 0.500 58.580 58.200 -0.200 0.000 0.920 235 S CB -0.420 62.496 63.200 -0.473 0.000 0.773 235 S HN 0.455 nan 8.310 nan 0.000 0.529 236 L N 0.053 121.292 121.223 0.026 0.000 2.592 236 L HA 0.333 4.675 4.340 0.003 0.000 0.227 236 L C 0.422 177.241 176.870 -0.085 0.000 1.127 236 L CA 0.164 54.905 54.840 -0.164 0.000 0.884 236 L CB -0.067 41.877 42.059 -0.192 0.000 1.065 236 L HN 0.153 nan 8.230 nan 0.000 0.457 237 K N -0.109 120.340 120.400 0.081 0.000 2.203 237 K HA 0.243 4.565 4.320 0.003 0.000 0.251 237 K C 0.428 177.181 176.600 0.256 0.000 0.944 237 K CA -0.565 55.787 56.287 0.107 0.000 0.829 237 K CB 1.791 34.353 32.500 0.103 0.000 1.125 237 K HN -0.082 nan 8.250 nan 0.000 0.430 238 E N 0.439 120.752 120.200 0.189 0.000 2.204 238 E HA -0.163 4.188 4.350 0.003 0.000 0.195 238 E C 1.332 178.106 176.600 0.290 0.000 0.990 238 E CA 1.396 57.963 56.400 0.278 0.000 0.821 238 E CB 0.021 29.809 29.700 0.148 0.000 0.750 238 E HN 0.603 nan 8.360 nan 0.000 0.477 239 S N 0.551 116.373 115.700 0.203 0.000 2.595 239 S HA -0.128 4.344 4.470 0.003 0.000 0.235 239 S C 1.606 176.302 174.600 0.160 0.000 0.974 239 S CA 0.077 58.363 58.200 0.143 0.000 0.942 239 S CB -0.450 62.805 63.200 0.092 0.000 0.766 239 S HN 0.276 nan 8.310 nan 0.000 0.536 240 F N 3.640 123.645 119.950 0.091 0.000 2.236 240 F HA -0.140 4.388 4.527 0.003 0.000 0.302 240 F C 2.143 177.879 175.800 -0.107 0.000 1.073 240 F CA 1.211 59.212 58.000 0.002 0.000 1.336 240 F CB -0.568 38.458 39.000 0.045 0.000 1.040 240 F HN 0.213 nan 8.300 nan 0.000 0.507 241 V N -2.128 117.717 119.914 -0.115 0.000 2.469 241 V HA -0.246 3.876 4.120 0.003 0.000 0.251 241 V C 1.931 177.907 176.094 -0.197 0.000 1.064 241 V CA 2.269 64.451 62.300 -0.197 0.000 1.066 241 V CB -0.912 30.917 31.823 0.010 0.000 0.667 241 V HN 0.182 nan 8.190 nan 0.000 0.461 242 D N 0.626 120.952 120.400 -0.123 0.000 2.183 242 D HA 0.029 4.671 4.640 0.003 0.000 0.203 242 D C 2.120 178.327 176.300 -0.154 0.000 0.969 242 D CA 1.572 55.512 54.000 -0.100 0.000 0.842 242 D CB -0.142 40.631 40.800 -0.045 0.000 0.957 242 D HN 0.529 nan 8.370 nan 0.000 0.484 243 I N 0.667 121.091 120.570 -0.243 0.000 2.252 243 I HA -0.213 3.959 4.170 0.003 0.000 0.245 243 I C 2.294 178.243 176.117 -0.280 0.000 1.102 243 I CA 0.717 61.850 61.300 -0.279 0.000 1.385 243 I CB -0.158 37.642 38.000 -0.333 0.000 1.064 243 I HN -0.054 nan 8.210 nan 0.000 0.414 244 I N 0.802 121.060 120.570 -0.519 0.000 2.179 244 I HA -0.303 3.869 4.170 0.003 0.000 0.242 244 I C 2.475 178.446 176.117 -0.244 0.000 1.088 244 I CA 1.522 62.553 61.300 -0.448 0.000 1.357 244 I CB -0.462 37.166 38.000 -0.621 0.000 1.051 244 I HN 0.144 nan 8.210 nan 0.000 0.409 245 K N 0.784 121.072 120.400 -0.186 0.000 2.160 245 K HA -0.193 4.129 4.320 0.003 0.000 0.206 245 K C 2.255 178.831 176.600 -0.040 0.000 1.047 245 K CA 1.877 58.111 56.287 -0.089 0.000 0.930 245 K CB -0.292 32.172 32.500 -0.060 0.000 0.720 245 K HN 0.449 nan 8.250 nan 0.000 0.450 246 S N 0.431 116.113 115.700 -0.029 0.000 2.442 246 S HA -0.082 4.390 4.470 0.003 0.000 0.236 246 S C 1.860 176.492 174.600 0.053 0.000 1.007 246 S CA 0.978 59.194 58.200 0.027 0.000 0.965 246 S CB -0.014 63.219 63.200 0.056 0.000 0.773 246 S HN 0.280 nan 8.310 nan 0.000 0.504 247 A N 0.254 123.093 122.820 0.031 0.000 2.387 247 A HA 0.576 4.898 4.320 0.003 0.000 0.234 247 A C 0.831 178.494 177.584 0.131 0.000 1.253 247 A CA -0.429 51.647 52.037 0.065 0.000 0.894 247 A CB -0.259 18.707 19.000 -0.056 0.000 0.963 247 A HN 0.548 nan 8.150 nan 0.000 0.508 248 M N 0.000 119.631 119.600 0.051 0.000 2.572 248 M HA 0.000 4.482 4.480 0.003 0.000 0.227 248 M CA 0.000 55.323 55.300 0.038 0.000 0.988 248 M CB 0.000 32.605 32.600 0.008 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411