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 2vfg_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHHERRKY 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 0.000 177.555 177.584 -0.049 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 3 R N 1.196 121.661 120.500 -0.059 0.000 2.347 3 R HA 0.232 4.572 4.340 0.000 0.000 0.304 3 R C 0.020 176.256 176.300 -0.106 0.000 1.072 3 R CA -0.204 55.876 56.100 -0.034 0.000 0.980 3 R CB 0.902 31.212 30.300 0.018 0.000 0.986 3 R HN 0.640 nan 8.270 nan 0.000 0.448 4 K N 3.832 124.223 120.400 -0.015 0.000 2.339 4 K HA 0.065 4.386 4.320 0.000 0.000 0.286 4 K C -0.603 176.068 176.600 0.118 0.000 1.050 4 K CA -0.097 56.192 56.287 0.002 0.000 0.956 4 K CB 0.483 33.030 32.500 0.079 0.000 0.990 4 K HN 0.444 nan 8.250 nan 0.000 0.475 5 Y N 2.833 123.169 120.300 0.059 0.000 2.550 5 Y HA -0.001 4.549 4.550 0.000 0.000 0.343 5 Y C 0.031 175.990 175.900 0.099 0.000 1.245 5 Y CA -0.500 57.625 58.100 0.042 0.000 1.462 5 Y CB 0.538 38.977 38.460 -0.035 0.000 1.340 5 Y HN 0.501 nan 8.280 nan 0.000 0.604 6 F N 2.480 122.484 119.950 0.089 0.000 2.716 6 F HA 0.439 4.966 4.527 0.000 0.000 0.354 6 F C -1.545 174.230 175.800 -0.042 0.000 1.168 6 F CA -0.796 57.215 58.000 0.019 0.000 1.045 6 F CB 0.693 39.720 39.000 0.046 0.000 1.311 6 F HN 0.049 nan 8.300 nan 0.000 0.477 7 V N 5.639 125.456 119.914 -0.161 0.000 2.328 7 V HA 0.764 4.884 4.120 0.000 0.000 0.278 7 V C -0.001 176.107 176.094 0.024 0.000 1.021 7 V CA -0.518 61.780 62.300 -0.003 0.000 0.838 7 V CB 0.997 32.780 31.823 -0.067 0.000 0.999 7 V HN 0.820 nan 8.190 nan 0.000 0.447 8 A N 4.160 127.130 122.820 0.250 0.000 2.337 8 A HA 0.921 5.242 4.320 0.000 0.000 0.329 8 A C 0.060 177.824 177.584 0.300 0.000 1.146 8 A CA -0.467 51.736 52.037 0.276 0.000 0.800 8 A CB 1.479 20.763 19.000 0.473 0.000 1.220 8 A HN 1.211 nan 8.150 nan 0.000 0.472 9 A N 2.389 125.279 122.820 0.117 0.000 2.273 9 A HA 0.551 4.871 4.320 0.000 0.000 0.320 9 A C -0.253 177.299 177.584 -0.052 0.000 1.358 9 A CA -0.586 51.333 52.037 -0.198 0.000 0.910 9 A CB -0.144 18.461 19.000 -0.658 0.000 1.159 9 A HN 0.721 nan 8.150 nan 0.000 0.526 10 N N 2.920 121.644 118.700 0.040 0.000 2.558 10 N HA 0.150 4.890 4.740 0.000 0.000 0.233 10 N C 0.189 175.791 175.510 0.152 0.000 1.038 10 N CA -0.641 52.446 53.050 0.062 0.000 0.934 10 N CB 0.127 38.616 38.487 0.004 0.000 1.175 10 N HN 0.678 nan 8.380 nan 0.000 0.512 11 W N 3.353 124.667 121.300 0.024 0.000 2.699 11 W HA 0.084 4.744 4.660 0.000 0.000 0.249 11 W C 1.065 177.576 176.519 -0.013 0.000 1.280 11 W CA -0.159 57.182 57.345 -0.007 0.000 1.345 11 W CB -0.585 28.880 29.460 0.008 0.000 1.128 11 W HN 0.532 nan 8.180 nan 0.000 0.642 12 K N -1.321 119.181 120.400 0.170 0.000 1.987 12 K HA -0.355 3.965 4.320 0.000 0.000 0.206 12 K C 0.283 176.930 176.600 0.079 0.000 1.587 12 K CA 1.336 57.650 56.287 0.046 0.000 0.589 12 K CB -1.646 30.851 32.500 -0.004 0.000 0.682 12 K HN 0.012 nan 8.250 nan 0.000 0.876 13 C N 3.490 122.810 119.300 0.034 0.000 2.484 13 C HA 0.276 4.737 4.460 0.000 0.000 0.494 13 C C -0.773 174.240 174.990 0.038 0.000 1.052 13 C CA -0.313 58.725 59.018 0.033 0.000 1.307 13 C CB -2.261 25.479 27.740 -0.000 0.000 1.464 13 C HN 0.337 nan 8.230 nan 0.000 0.564 14 N N 1.447 120.190 118.700 0.072 0.000 2.396 14 N HA 0.694 5.434 4.740 0.000 0.000 0.275 14 N C -0.566 174.946 175.510 0.004 0.000 1.218 14 N CA 0.204 53.261 53.050 0.012 0.000 0.812 14 N CB 2.166 40.626 38.487 -0.045 0.000 1.592 14 N HN 0.748 nan 8.380 nan 0.000 0.480 15 G N 0.069 108.826 108.800 -0.072 0.000 2.528 15 G HA2 0.106 4.066 3.960 0.000 0.000 0.681 15 G HA3 0.106 4.066 3.960 0.000 0.000 0.681 15 G C -0.760 174.076 174.900 -0.106 0.000 1.340 15 G CA -0.527 44.455 45.100 -0.197 0.000 0.855 15 G HN 0.725 nan 8.290 nan 0.000 0.649 16 T N -0.742 113.673 114.554 -0.231 0.000 2.926 16 T HA 0.706 5.057 4.350 0.000 0.000 0.289 16 T C 1.710 176.231 174.700 -0.298 0.000 1.054 16 T CA -0.362 61.634 62.100 -0.175 0.000 1.015 16 T CB 1.653 70.452 68.868 -0.115 0.000 1.167 16 T HN 0.724 nan 8.240 nan 0.000 0.526 17 L N -0.044 121.029 121.223 -0.250 0.000 2.079 17 L HA -0.065 4.275 4.340 0.000 0.000 0.210 17 L C 2.859 179.646 176.870 -0.139 0.000 1.081 17 L CA 1.835 56.480 54.840 -0.324 0.000 0.752 17 L CB -0.514 41.333 42.059 -0.354 0.000 0.896 17 L HN 0.806 nan 8.230 nan 0.000 0.433 18 E N 0.246 120.371 120.200 -0.126 0.000 2.072 18 E HA -0.174 4.176 4.350 0.000 0.000 0.190 18 E C 2.276 178.798 176.600 -0.131 0.000 0.982 18 E CA 1.484 57.828 56.400 -0.094 0.000 0.803 18 E CB -0.055 29.595 29.700 -0.083 0.000 0.755 18 E HN 0.423 nan 8.360 nan 0.000 0.453 19 S N -0.242 115.347 115.700 -0.185 0.000 2.402 19 S HA -0.107 4.363 4.470 0.000 0.000 0.229 19 S C 2.122 176.521 174.600 -0.334 0.000 1.021 19 S CA 1.087 59.138 58.200 -0.248 0.000 0.974 19 S CB -0.511 62.525 63.200 -0.274 0.000 0.800 19 S HN 0.335 nan 8.310 nan 0.000 0.484 20 I N 1.275 121.645 120.570 -0.332 0.000 2.286 20 I HA -0.123 4.047 4.170 0.000 0.000 0.245 20 I C 2.958 178.957 176.117 -0.196 0.000 1.104 20 I CA 1.179 62.281 61.300 -0.331 0.000 1.397 20 I CB -0.402 37.478 38.000 -0.201 0.000 1.072 20 I HN 0.324 nan 8.210 nan 0.000 0.417 21 K N 0.226 120.574 120.400 -0.086 0.000 2.032 21 K HA -0.205 4.115 4.320 0.000 0.000 0.209 21 K C 2.384 178.907 176.600 -0.128 0.000 1.048 21 K CA 1.986 58.227 56.287 -0.078 0.000 0.927 21 K CB -0.627 31.868 32.500 -0.009 0.000 0.712 21 K HN 0.405 nan 8.250 nan 0.000 0.441 22 S N -0.351 115.261 115.700 -0.147 0.000 2.368 22 S HA -0.079 4.391 4.470 0.000 0.000 0.224 22 S C 1.840 176.313 174.600 -0.211 0.000 1.029 22 S CA 1.427 59.538 58.200 -0.147 0.000 0.988 22 S CB -0.388 62.730 63.200 -0.135 0.000 0.838 22 S HN 0.376 nan 8.310 nan 0.000 0.462 23 L N 1.808 122.832 121.223 -0.333 0.000 2.056 23 L HA -0.010 4.330 4.340 0.000 0.000 0.207 23 L C 2.798 179.227 176.870 -0.736 0.000 1.078 23 L CA 2.516 57.021 54.840 -0.558 0.000 0.749 23 L CB -1.393 40.245 42.059 -0.701 0.000 0.901 23 L HN 0.598 nan 8.230 nan 0.000 0.433 24 T N -3.493 110.778 114.554 -0.472 0.000 2.867 24 T HA -0.179 4.171 4.350 0.000 0.000 0.268 24 T C 1.805 176.416 174.700 -0.148 0.000 1.057 24 T CA 1.381 63.287 62.100 -0.323 0.000 1.136 24 T CB -0.709 68.043 68.868 -0.193 0.000 0.874 24 T HN 0.317 nan 8.240 nan 0.000 0.466 25 N N 2.103 120.731 118.700 -0.120 0.000 2.120 25 N HA -0.144 4.596 4.740 0.000 0.000 0.188 25 N C 2.055 177.588 175.510 0.038 0.000 1.024 25 N CA 1.915 54.947 53.050 -0.031 0.000 0.852 25 N CB -0.382 38.081 38.487 -0.041 0.000 1.003 25 N HN 0.626 nan 8.380 nan 0.000 0.424 26 S N -0.833 114.885 115.700 0.030 0.000 2.383 26 S HA -0.059 4.411 4.470 0.000 0.000 0.227 26 S C 1.856 176.662 174.600 0.345 0.000 1.026 26 S CA 0.534 58.823 58.200 0.149 0.000 0.981 26 S CB -0.731 62.549 63.200 0.134 0.000 0.818 26 S HN 0.182 nan 8.310 nan 0.000 0.472 27 F N 3.239 123.227 119.950 0.063 0.000 2.102 27 F HA 0.050 4.577 4.527 0.000 0.000 0.298 27 F C 2.359 178.331 175.800 0.286 0.000 1.105 27 F CA 0.430 58.484 58.000 0.089 0.000 1.239 27 F CB -1.450 37.367 39.000 -0.305 0.000 0.991 27 F HN 0.229 nan 8.300 nan 0.000 0.474 28 N N 0.319 119.243 118.700 0.373 0.000 2.364 28 N HA -0.174 4.566 4.740 0.000 0.000 0.183 28 N C 1.511 177.197 175.510 0.294 0.000 1.022 28 N CA 0.751 54.030 53.050 0.382 0.000 0.883 28 N CB -0.654 37.951 38.487 0.197 0.000 0.965 28 N HN 0.272 nan 8.380 nan 0.000 0.438 29 N N 0.393 119.241 118.700 0.247 0.000 2.396 29 N HA -0.055 4.685 4.740 0.000 0.000 0.180 29 N C -0.006 175.615 175.510 0.184 0.000 1.028 29 N CA 0.016 53.172 53.050 0.175 0.000 0.893 29 N CB 0.014 38.584 38.487 0.139 0.000 0.967 29 N HN 0.107 nan 8.380 nan 0.000 0.440 30 L N 1.441 122.824 121.223 0.266 0.000 2.418 30 L HA 0.176 4.516 4.340 0.000 0.000 0.274 30 L C -0.875 176.145 176.870 0.249 0.000 1.135 30 L CA 0.030 55.019 54.840 0.248 0.000 0.870 30 L CB 0.318 42.542 42.059 0.275 0.000 1.154 30 L HN 0.035 nan 8.230 nan 0.000 0.462 31 D N 6.881 127.375 120.400 0.157 0.000 2.316 31 D HA 0.363 5.003 4.640 0.000 0.000 0.245 31 D C -0.620 175.772 176.300 0.153 0.000 1.171 31 D CA 0.534 54.584 54.000 0.083 0.000 0.856 31 D CB 0.519 41.342 40.800 0.039 0.000 1.090 31 D HN 0.426 nan 8.370 nan 0.000 0.476 32 F N -0.587 119.306 119.950 -0.095 0.000 2.662 32 F HA 0.408 4.936 4.527 0.000 0.000 0.312 32 F C -1.039 174.690 175.800 -0.118 0.000 1.113 32 F CA -1.287 56.645 58.000 -0.113 0.000 0.951 32 F CB 1.443 40.348 39.000 -0.159 0.000 1.344 32 F HN -0.138 nan 8.300 nan 0.000 0.462 33 D N 3.244 123.632 120.400 -0.020 0.000 2.373 33 D HA 0.367 5.007 4.640 0.000 0.000 0.227 33 D C -1.745 174.542 176.300 -0.022 0.000 1.091 33 D CA -2.649 51.287 54.000 -0.107 0.000 0.840 33 D CB 1.877 42.658 40.800 -0.031 0.000 1.060 33 D HN 0.323 nan 8.370 nan 0.000 0.502 34 P HA -0.119 nan 4.420 nan 0.000 0.226 34 P C 1.068 178.382 177.300 0.023 0.000 1.153 34 P CA 0.612 63.699 63.100 -0.021 0.000 0.777 34 P CB 0.197 31.819 31.700 -0.130 0.000 0.794 35 S N -0.911 114.787 115.700 -0.003 0.000 2.489 35 S HA 0.020 4.490 4.470 0.000 0.000 0.228 35 S C 1.680 176.296 174.600 0.028 0.000 0.995 35 S CA 0.482 58.690 58.200 0.014 0.000 0.934 35 S CB -0.470 62.728 63.200 -0.003 0.000 0.771 35 S HN 0.053 nan 8.310 nan 0.000 0.522 36 K N 0.116 120.537 120.400 0.036 0.000 2.370 36 K HA 0.429 4.749 4.320 0.000 0.000 0.194 36 K C -0.135 176.495 176.600 0.049 0.000 1.070 36 K CA 0.059 56.366 56.287 0.032 0.000 0.998 36 K CB 0.154 32.669 32.500 0.025 0.000 0.911 36 K HN 0.456 nan 8.250 nan 0.000 0.533 37 L N 1.542 122.817 121.223 0.087 0.000 2.464 37 L HA 0.407 4.747 4.340 0.000 0.000 0.266 37 L C -1.865 175.037 176.870 0.053 0.000 0.965 37 L CA -0.436 54.450 54.840 0.076 0.000 0.833 37 L CB 2.113 44.204 42.059 0.053 0.000 1.296 37 L HN -0.138 nan 8.230 nan 0.000 0.405 38 D N 4.261 124.654 120.400 -0.012 0.000 2.295 38 D HA 0.433 5.073 4.640 0.000 0.000 0.248 38 D C -0.794 175.276 176.300 -0.384 0.000 1.154 38 D CA 0.239 54.142 54.000 -0.161 0.000 0.857 38 D CB 1.998 42.692 40.800 -0.177 0.000 1.117 38 D HN 0.320 nan 8.370 nan 0.000 0.468 39 V N 3.257 122.977 119.914 -0.323 0.000 2.409 39 V HA 0.309 4.429 4.120 0.000 0.000 0.290 39 V C 0.044 176.001 176.094 -0.227 0.000 1.017 39 V CA -0.792 61.309 62.300 -0.331 0.000 0.841 39 V CB 1.894 33.448 31.823 -0.449 0.000 1.003 39 V HN 0.220 nan 8.190 nan 0.000 0.426 40 V N 5.242 124.940 119.914 -0.360 0.000 2.555 40 V HA 0.594 4.714 4.120 0.000 0.000 0.302 40 V C -0.257 175.611 176.094 -0.375 0.000 1.038 40 V CA -0.744 61.288 62.300 -0.445 0.000 0.887 40 V CB 2.142 33.480 31.823 -0.809 0.000 0.991 40 V HN 0.554 nan 8.190 nan 0.000 0.434 41 V N 4.552 124.177 119.914 -0.482 0.000 2.459 41 V HA 0.511 4.631 4.120 0.000 0.000 0.295 41 V C -0.875 174.777 176.094 -0.737 0.000 1.029 41 V CA -0.350 61.600 62.300 -0.584 0.000 0.874 41 V CB 1.565 33.038 31.823 -0.584 0.000 0.985 41 V HN 0.731 nan 8.190 nan 0.000 0.438 42 F N 6.868 126.560 119.950 -0.429 0.000 2.307 42 F HA 0.451 4.978 4.527 0.000 0.000 0.369 42 F C -1.991 173.681 175.800 -0.213 0.000 1.076 42 F CA -2.201 55.676 58.000 -0.205 0.000 1.149 42 F CB 1.318 40.263 39.000 -0.093 0.000 1.410 42 F HN 0.338 nan 8.300 nan 0.000 0.481 43 P HA 0.186 nan 4.420 nan 0.000 0.279 43 P C -0.153 177.341 177.300 0.323 0.000 1.276 43 P CA -0.295 62.973 63.100 0.280 0.000 0.801 43 P CB 1.402 33.282 31.700 0.300 0.000 1.127 44 V N 0.970 121.103 119.914 0.366 0.000 2.901 44 V HA -0.086 4.034 4.120 0.000 0.000 0.307 44 V C 2.337 178.531 176.094 0.167 0.000 1.084 44 V CA 1.090 63.506 62.300 0.193 0.000 1.184 44 V CB -0.160 31.709 31.823 0.076 0.000 0.941 44 V HN 0.832 nan 8.190 nan 0.000 0.493 45 S N 3.760 119.511 115.700 0.085 0.000 2.368 45 S HA -0.211 4.259 4.470 0.000 0.000 0.226 45 S C 1.635 176.290 174.600 0.092 0.000 1.044 45 S CA 1.859 60.106 58.200 0.077 0.000 1.062 45 S CB -0.940 62.266 63.200 0.009 0.000 0.931 45 S HN 1.163 nan 8.310 nan 0.000 0.440 46 V N -0.914 118.999 119.914 -0.001 0.000 3.141 46 V HA 0.073 4.193 4.120 0.000 0.000 0.265 46 V C 1.852 177.980 176.094 0.056 0.000 1.126 46 V CA 1.584 63.873 62.300 -0.018 0.000 1.141 46 V CB -1.600 30.156 31.823 -0.111 0.000 0.743 46 V HN 0.642 nan 8.190 nan 0.000 0.492 47 H N -2.357 116.801 119.070 0.148 0.000 2.553 47 H HA 0.157 4.713 4.556 0.000 0.000 0.265 47 H C 1.799 177.258 175.328 0.218 0.000 0.964 47 H CA 0.684 56.839 56.048 0.177 0.000 1.156 47 H CB 0.196 30.077 29.762 0.198 0.000 1.411 47 H HN 0.521 nan 8.280 nan 0.000 0.558 48 Y N 1.903 122.328 120.300 0.209 0.000 2.097 48 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 48 Y C 1.803 177.775 175.900 0.119 0.000 1.152 48 Y CA 1.803 59.985 58.100 0.137 0.000 1.136 48 Y CB -0.066 38.447 38.460 0.088 0.000 0.975 48 Y HN 0.123 nan 8.280 nan 0.000 0.498 49 D N -1.193 119.372 120.400 0.275 0.000 2.104 49 D HA -0.222 4.418 4.640 0.000 0.000 0.194 49 D C 2.027 178.377 176.300 0.084 0.000 0.994 49 D CA 1.929 56.029 54.000 0.167 0.000 0.830 49 D CB -0.545 40.366 40.800 0.185 0.000 0.959 49 D HN 0.530 nan 8.370 nan 0.000 0.452 50 H N -0.229 118.869 119.070 0.047 0.000 2.319 50 H HA -0.071 4.485 4.556 0.000 0.000 0.299 50 H C 1.787 177.098 175.328 -0.027 0.000 1.092 50 H CA 2.344 58.404 56.048 0.020 0.000 1.302 50 H CB -0.189 29.605 29.762 0.052 0.000 1.373 50 H HN 0.003 nan 8.280 nan 0.000 0.497 51 T N -0.017 114.516 114.554 -0.035 0.000 2.777 51 T HA -0.121 4.229 4.350 0.000 0.000 0.266 51 T C 2.032 176.588 174.700 -0.239 0.000 1.040 51 T CA 1.398 63.424 62.100 -0.124 0.000 1.141 51 T CB -0.184 68.665 68.868 -0.032 0.000 0.868 51 T HN 0.197 nan 8.240 nan 0.000 0.444 52 R N 1.776 122.074 120.500 -0.337 0.000 2.081 52 R HA -0.043 4.297 4.340 0.000 0.000 0.235 52 R C 2.414 178.619 176.300 -0.158 0.000 1.131 52 R CA 1.431 57.343 56.100 -0.312 0.000 0.960 52 R CB -0.546 29.507 30.300 -0.411 0.000 0.856 52 R HN 0.125 nan 8.270 nan 0.000 0.436 53 K N -0.016 120.302 120.400 -0.137 0.000 2.097 53 K HA 0.048 4.368 4.320 0.000 0.000 0.205 53 K C 2.154 178.683 176.600 -0.117 0.000 1.050 53 K CA 1.462 57.690 56.287 -0.098 0.000 0.938 53 K CB -0.611 31.842 32.500 -0.078 0.000 0.718 53 K HN 0.305 nan 8.250 nan 0.000 0.442 54 L N -0.062 121.049 121.223 -0.187 0.000 2.072 54 L HA 0.109 4.449 4.340 0.000 0.000 0.205 54 L C 1.134 177.944 176.870 -0.099 0.000 1.079 54 L CA 0.603 55.338 54.840 -0.175 0.000 0.752 54 L CB -0.309 41.582 42.059 -0.279 0.000 0.906 54 L HN 0.146 nan 8.230 nan 0.000 0.436 55 L N 0.596 121.760 121.223 -0.098 0.000 2.416 55 L HA 0.025 4.365 4.340 0.000 0.000 0.272 55 L C 0.406 177.317 176.870 0.068 0.000 1.161 55 L CA 0.054 54.876 54.840 -0.031 0.000 0.845 55 L CB 0.599 42.615 42.059 -0.071 0.000 1.119 55 L HN 0.221 nan 8.230 nan 0.000 0.464 56 Q N 1.107 121.019 119.800 0.187 0.000 2.443 56 Q HA 0.056 4.396 4.340 0.000 0.000 0.232 56 Q C 1.125 177.222 176.000 0.162 0.000 1.026 56 Q CA -0.310 55.589 55.803 0.159 0.000 0.924 56 Q CB 0.916 29.747 28.738 0.156 0.000 1.256 56 Q HN 0.629 nan 8.270 nan 0.000 0.519 57 S N 0.632 116.368 115.700 0.059 0.000 2.419 57 S HA -0.191 4.279 4.470 0.000 0.000 0.235 57 S C 1.523 176.120 174.600 -0.005 0.000 1.019 57 S CA 1.587 59.803 58.200 0.027 0.000 0.982 57 S CB -0.101 63.095 63.200 -0.007 0.000 0.789 57 S HN 0.548 nan 8.310 nan 0.000 0.490 58 K N 0.218 120.555 120.400 -0.105 0.000 2.147 58 K HA -0.079 4.241 4.320 0.000 0.000 0.205 58 K C -0.135 176.368 176.600 -0.162 0.000 1.049 58 K CA 0.815 56.899 56.287 -0.339 0.000 0.936 58 K CB -0.402 31.568 32.500 -0.884 0.000 0.722 58 K HN 0.267 nan 8.250 nan 0.000 0.446 59 F N 2.744 122.768 119.950 0.124 0.000 2.424 59 F HA 0.171 4.698 4.527 0.000 0.000 0.356 59 F C 0.480 176.296 175.800 0.025 0.000 1.110 59 F CA -0.707 57.374 58.000 0.136 0.000 1.161 59 F CB 1.299 40.372 39.000 0.122 0.000 1.115 59 F HN -0.092 nan 8.300 nan 0.000 0.507 60 S N 1.317 117.100 115.700 0.138 0.000 2.617 60 S HA 0.565 5.035 4.470 0.000 0.000 0.269 60 S C 0.116 174.702 174.600 -0.023 0.000 1.292 60 S CA -0.727 57.527 58.200 0.091 0.000 1.010 60 S CB 1.098 64.385 63.200 0.146 0.000 0.944 60 S HN 0.697 nan 8.310 nan 0.000 0.536 61 T N -1.244 113.318 114.554 0.014 0.000 2.906 61 T HA 0.863 5.213 4.350 0.000 0.000 0.295 61 T C -0.159 174.587 174.700 0.076 0.000 1.061 61 T CA -0.765 61.273 62.100 -0.102 0.000 1.000 61 T CB 1.922 70.680 68.868 -0.184 0.000 1.103 61 T HN 0.803 nan 8.240 nan 0.000 0.486 62 G N 0.468 109.234 108.800 -0.058 0.000 2.663 62 G HA2 0.685 4.646 3.960 0.000 0.000 0.299 62 G HA3 0.685 4.646 3.960 0.000 0.000 0.299 62 G C -1.251 173.875 174.900 0.377 0.000 1.372 62 G CA -1.028 44.181 45.100 0.180 0.000 0.781 62 G HN 1.178 nan 8.290 nan 0.000 0.491 63 I N -2.438 118.374 120.570 0.404 0.000 2.750 63 I HA 0.526 4.696 4.170 0.000 0.000 0.308 63 I C 0.632 176.929 176.117 0.300 0.000 1.016 63 I CA -1.060 60.421 61.300 0.302 0.000 1.098 63 I CB 2.302 40.338 38.000 0.060 0.000 1.279 63 I HN 0.511 nan 8.210 nan 0.000 0.454 64 Q N 1.226 121.111 119.800 0.142 0.000 2.432 64 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 64 Q C -0.325 175.632 176.000 -0.071 0.000 0.945 64 Q CA 0.546 56.338 55.803 -0.019 0.000 0.924 64 Q CB 0.127 28.844 28.738 -0.035 0.000 1.016 64 Q HN 0.681 nan 8.270 nan 0.000 0.503 65 N N -0.965 117.714 118.700 -0.035 0.000 2.504 65 N HA 0.331 5.071 4.740 0.000 0.000 0.268 65 N C -2.212 173.275 175.510 -0.040 0.000 1.184 65 N CA -0.493 52.523 53.050 -0.056 0.000 0.875 65 N CB 2.208 40.642 38.487 -0.089 0.000 1.630 65 N HN -0.124 nan 8.380 nan 0.000 0.486 66 V N 0.961 120.846 119.914 -0.048 0.000 2.876 66 V HA 0.655 4.775 4.120 0.000 0.000 0.312 66 V C -0.261 175.795 176.094 -0.063 0.000 1.085 66 V CA -0.567 61.706 62.300 -0.046 0.000 0.945 66 V CB 1.969 33.770 31.823 -0.038 0.000 1.017 66 V HN 0.805 nan 8.190 nan 0.000 0.428 67 S N 3.406 119.074 115.700 -0.054 0.000 2.572 67 S HA 0.190 4.660 4.470 0.000 0.000 0.279 67 S C 1.170 175.679 174.600 -0.151 0.000 1.341 67 S CA 0.385 58.542 58.200 -0.072 0.000 1.043 67 S CB 0.745 63.942 63.200 -0.006 0.000 0.887 67 S HN 0.891 nan 8.310 nan 0.000 0.516 68 K N 2.609 122.832 120.400 -0.294 0.000 2.366 68 K HA 0.041 4.361 4.320 0.000 0.000 0.198 68 K C -0.306 175.987 176.600 -0.512 0.000 1.044 68 K CA 0.616 56.647 56.287 -0.427 0.000 0.973 68 K CB -0.164 32.002 32.500 -0.558 0.000 0.767 68 K HN 0.429 nan 8.250 nan 0.000 0.475 69 F N 1.768 121.555 119.950 -0.272 0.000 2.378 69 F HA 0.426 4.953 4.527 0.000 0.000 0.325 69 F C 1.484 177.142 175.800 -0.237 0.000 1.097 69 F CA -0.710 57.045 58.000 -0.407 0.000 1.079 69 F CB 0.866 39.228 39.000 -1.064 0.000 1.240 69 F HN 0.000 nan 8.300 nan 0.000 0.519 70 G N 0.327 109.169 108.800 0.070 0.000 2.504 70 G HA2 0.139 4.099 3.960 0.000 0.000 0.257 70 G HA3 0.139 4.099 3.960 0.000 0.000 0.257 70 G C -0.516 174.474 174.900 0.150 0.000 1.451 70 G CA -0.790 44.361 45.100 0.085 0.000 1.059 70 G HN 0.532 nan 8.290 nan 0.000 0.550 71 N N -0.139 118.643 118.700 0.136 0.000 2.492 71 N HA 0.508 5.248 4.740 0.000 0.000 0.260 71 N C 0.596 176.230 175.510 0.206 0.000 1.215 71 N CA 1.244 54.382 53.050 0.147 0.000 0.923 71 N CB 1.199 39.734 38.487 0.081 0.000 1.092 71 N HN 1.031 nan 8.380 nan 0.000 0.448 72 G N -0.783 108.121 108.800 0.173 0.000 2.350 72 G HA2 -0.022 3.938 3.960 0.000 0.000 0.276 72 G HA3 -0.022 3.938 3.960 0.000 0.000 0.276 72 G C -1.287 173.487 174.900 -0.211 0.000 1.313 72 G CA -0.799 44.305 45.100 0.007 0.000 0.903 72 G HN 0.330 nan 8.290 nan 0.000 0.490 73 S N 0.976 116.320 115.700 -0.592 0.000 3.919 73 S HA 0.449 4.919 4.470 0.000 0.000 0.245 73 S C -1.154 172.920 174.600 -0.876 0.000 1.344 73 S CA 0.117 57.972 58.200 -0.575 0.000 0.896 73 S CB -0.792 62.144 63.200 -0.441 0.000 1.557 73 S HN 0.392 nan 8.310 nan 0.000 0.468 74 Y N 0.145 120.366 120.300 -0.130 0.000 2.592 74 Y HA 0.213 4.763 4.550 0.000 0.000 0.354 74 Y C 0.633 176.499 175.900 -0.058 0.000 1.063 74 Y CA -1.041 56.973 58.100 -0.143 0.000 1.205 74 Y CB 0.005 38.353 38.460 -0.187 0.000 1.106 74 Y HN 0.128 nan 8.280 nan 0.000 0.649 75 T N 1.611 116.184 114.554 0.031 0.000 2.866 75 T HA 0.284 4.634 4.350 0.000 0.000 0.293 75 T C 1.247 175.978 174.700 0.051 0.000 1.005 75 T CA 1.639 63.754 62.100 0.026 0.000 1.162 75 T CB 0.359 69.226 68.868 -0.002 0.000 0.968 75 T HN 1.074 nan 8.240 nan 0.000 0.530 76 G N 2.651 111.475 108.800 0.041 0.000 2.175 76 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 76 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 76 G C -0.058 174.865 174.900 0.038 0.000 0.982 76 G CA -0.396 44.723 45.100 0.032 0.000 0.641 76 G HN 0.621 nan 8.290 nan 0.000 0.527 77 E N -0.157 120.085 120.200 0.070 0.000 2.242 77 E HA 0.606 4.956 4.350 0.000 0.000 0.275 77 E C -0.127 176.503 176.600 0.050 0.000 1.002 77 E CA -0.594 55.851 56.400 0.074 0.000 0.841 77 E CB 2.130 31.915 29.700 0.142 0.000 1.109 77 E HN 0.226 nan 8.360 nan 0.000 0.394 78 V N 2.445 122.373 119.914 0.023 0.000 2.326 78 V HA 0.163 4.283 4.120 0.000 0.000 0.281 78 V C 0.397 176.493 176.094 0.003 0.000 1.015 78 V CA -0.743 61.560 62.300 0.006 0.000 0.823 78 V CB 1.067 32.877 31.823 -0.021 0.000 1.009 78 V HN 0.696 nan 8.190 nan 0.000 0.436 79 S N 4.126 119.836 115.700 0.017 0.000 2.603 79 S HA 0.526 4.996 4.470 0.000 0.000 0.268 79 S C 1.419 176.013 174.600 -0.010 0.000 1.317 79 S CA 0.113 58.320 58.200 0.012 0.000 1.012 79 S CB 1.695 64.918 63.200 0.038 0.000 0.926 79 S HN 0.996 nan 8.310 nan 0.000 0.539 80 A N 0.664 123.475 122.820 -0.017 0.000 1.972 80 A HA -0.025 4.295 4.320 0.000 0.000 0.219 80 A C 2.205 179.778 177.584 -0.018 0.000 1.169 80 A CA 1.576 53.599 52.037 -0.024 0.000 0.635 80 A CB -1.256 17.727 19.000 -0.028 0.000 0.810 80 A HN 0.906 nan 8.150 nan 0.000 0.446 81 E N -0.208 119.989 120.200 -0.006 0.000 2.106 81 E HA -0.126 4.225 4.350 0.000 0.000 0.192 81 E C 1.837 178.435 176.600 -0.004 0.000 0.984 81 E CA 1.207 57.607 56.400 -0.001 0.000 0.806 81 E CB -0.468 29.240 29.700 0.012 0.000 0.750 81 E HN 0.706 nan 8.360 nan 0.000 0.458 82 I N 0.281 120.848 120.570 -0.005 0.000 2.252 82 I HA -0.165 4.005 4.170 0.000 0.000 0.245 82 I C 2.787 178.884 176.117 -0.033 0.000 1.102 82 I CA 1.209 62.502 61.300 -0.012 0.000 1.385 82 I CB -0.415 37.581 38.000 -0.007 0.000 1.064 82 I HN 0.364 nan 8.210 nan 0.000 0.414 83 A N 1.645 124.436 122.820 -0.047 0.000 1.902 83 A HA -0.256 4.064 4.320 0.000 0.000 0.217 83 A C 2.316 179.867 177.584 -0.056 0.000 1.181 83 A CA 2.112 54.104 52.037 -0.076 0.000 0.623 83 A CB -0.580 18.375 19.000 -0.075 0.000 0.818 83 A HN 0.545 nan 8.150 nan 0.000 0.443 84 K N -0.229 120.150 120.400 -0.035 0.000 2.097 84 K HA -0.172 4.148 4.320 0.000 0.000 0.205 84 K C 1.533 178.125 176.600 -0.013 0.000 1.050 84 K CA 1.791 58.063 56.287 -0.024 0.000 0.938 84 K CB -0.404 32.084 32.500 -0.020 0.000 0.718 84 K HN 0.337 nan 8.250 nan 0.000 0.442 85 D N 0.869 121.262 120.400 -0.011 0.000 2.178 85 D HA -0.107 4.533 4.640 0.000 0.000 0.201 85 D C 1.720 178.022 176.300 0.004 0.000 0.980 85 D CA 0.853 54.852 54.000 -0.001 0.000 0.842 85 D CB 0.057 40.857 40.800 0.000 0.000 0.948 85 D HN 0.270 nan 8.370 nan 0.000 0.472 86 L N -0.118 121.101 121.223 -0.006 0.000 2.591 86 L HA 0.113 4.453 4.340 0.000 0.000 0.228 86 L C 0.221 177.111 176.870 0.034 0.000 1.133 86 L CA 0.077 54.922 54.840 0.008 0.000 0.880 86 L CB -0.124 41.917 42.059 -0.029 0.000 1.033 86 L HN 0.080 nan 8.230 nan 0.000 0.450 87 N N 0.160 118.871 118.700 0.018 0.000 2.741 87 N HA -0.196 4.544 4.740 0.000 0.000 0.250 87 N C -0.083 175.462 175.510 0.058 0.000 1.115 87 N CA 0.738 53.808 53.050 0.034 0.000 0.724 87 N CB -1.616 36.901 38.487 0.051 0.000 1.090 87 N HN 0.282 nan 8.380 nan 0.000 0.558 88 I N 1.210 121.782 120.570 0.003 0.000 2.581 88 I HA -0.049 4.122 4.170 0.000 0.000 0.285 88 I C 1.801 177.925 176.117 0.011 0.000 1.129 88 I CA 0.442 61.736 61.300 -0.009 0.000 1.397 88 I CB 0.629 38.485 38.000 -0.239 0.000 1.399 88 I HN 0.145 nan 8.210 nan 0.000 0.537 89 E N 5.456 125.691 120.200 0.059 0.000 2.122 89 E HA -0.051 4.299 4.350 0.000 0.000 0.190 89 E C -0.384 176.071 176.600 -0.241 0.000 0.977 89 E CA 0.831 57.168 56.400 -0.105 0.000 0.820 89 E CB 0.406 30.047 29.700 -0.097 0.000 0.770 89 E HN 0.551 nan 8.360 nan 0.000 0.462 90 Y N -0.532 119.847 120.300 0.130 0.000 2.524 90 Y HA 0.401 4.951 4.550 0.000 0.000 0.344 90 Y C -0.386 175.696 175.900 0.304 0.000 1.012 90 Y CA -1.187 57.059 58.100 0.242 0.000 1.068 90 Y CB 2.063 40.733 38.460 0.350 0.000 1.249 90 Y HN -0.207 nan 8.280 nan 0.000 0.468 91 V N 0.309 120.489 119.914 0.444 0.000 2.841 91 V HA 0.633 4.754 4.120 0.000 0.000 0.310 91 V C -0.854 175.316 176.094 0.127 0.000 1.090 91 V CA -1.179 61.279 62.300 0.264 0.000 0.930 91 V CB 1.906 33.786 31.823 0.094 0.000 1.014 91 V HN 0.662 nan 8.190 nan 0.000 0.425 92 I N 4.278 124.817 120.570 -0.052 0.000 2.331 92 I HA 0.545 4.715 4.170 0.000 0.000 0.292 92 I C -0.517 175.537 176.117 -0.106 0.000 0.998 92 I CA -0.254 60.930 61.300 -0.194 0.000 1.267 92 I CB 1.402 39.177 38.000 -0.374 0.000 1.386 92 I HN 0.522 nan 8.210 nan 0.000 0.476 93 I N 4.592 125.098 120.570 -0.106 0.000 2.545 93 I HA 0.453 4.624 4.170 0.000 0.000 0.292 93 I C 0.801 176.866 176.117 -0.086 0.000 1.040 93 I CA -0.428 60.811 61.300 -0.102 0.000 1.068 93 I CB 1.969 39.881 38.000 -0.147 0.000 1.251 93 I HN 0.830 nan 8.210 nan 0.000 0.424 94 G N 3.127 111.903 108.800 -0.039 0.000 2.136 94 G HA2 -0.248 3.713 3.960 0.000 0.000 0.242 94 G HA3 -0.248 3.713 3.960 0.000 0.000 0.242 94 G C 0.340 175.260 174.900 0.034 0.000 0.989 94 G CA -0.217 44.884 45.100 0.000 0.000 0.682 94 G HN 0.784 nan 8.290 nan 0.000 0.522 95 H N 1.142 120.184 119.070 -0.047 0.000 3.001 95 H HA 0.060 4.617 4.556 0.000 0.000 0.334 95 H C 2.139 177.454 175.328 -0.021 0.000 1.034 95 H CA 0.933 56.956 56.048 -0.042 0.000 1.420 95 H CB 0.469 30.178 29.762 -0.089 0.000 1.405 95 H HN 0.586 nan 8.280 nan 0.000 0.593 96 H N 3.603 122.524 119.070 -0.249 0.000 2.457 96 H HA -0.122 4.434 4.556 0.000 0.000 0.297 96 H C 0.987 176.341 175.328 0.043 0.000 1.092 96 H CA 1.534 57.518 56.048 -0.107 0.000 1.309 96 H CB 0.096 29.734 29.762 -0.208 0.000 1.382 96 H HN 0.670 nan 8.280 nan 0.000 0.535 97 E N 0.684 120.671 120.200 -0.355 0.000 2.150 97 E HA -0.066 4.284 4.350 0.000 0.000 0.193 97 E C 2.461 179.191 176.600 0.218 0.000 0.985 97 E CA 0.528 56.881 56.400 -0.078 0.000 0.814 97 E CB 0.135 29.862 29.700 0.044 0.000 0.752 97 E HN 0.503 nan 8.360 nan 0.000 0.466 98 R N 0.221 120.850 120.500 0.215 0.000 2.127 98 R HA 0.065 4.405 4.340 0.000 0.000 0.217 98 R C 2.203 178.624 176.300 0.203 0.000 1.074 98 R CA 0.499 56.779 56.100 0.301 0.000 0.991 98 R CB -0.037 30.354 30.300 0.151 0.000 0.895 98 R HN 0.080 nan 8.270 nan 0.000 0.450 99 R N 0.722 121.278 120.500 0.093 0.000 2.115 99 R HA -0.083 4.257 4.340 0.000 0.000 0.230 99 R C 2.227 178.492 176.300 -0.058 0.000 1.111 99 R CA 1.111 57.233 56.100 0.037 0.000 0.976 99 R CB -0.055 30.270 30.300 0.042 0.000 0.870 99 R HN 0.111 nan 8.270 nan 0.000 0.445 100 K N -0.075 120.238 120.400 -0.146 0.000 2.044 100 K HA -0.079 4.241 4.320 0.000 0.000 0.204 100 K C 1.233 177.542 176.600 -0.486 0.000 1.045 100 K CA 1.197 57.257 56.287 -0.379 0.000 0.951 100 K CB 0.152 32.282 32.500 -0.616 0.000 0.738 100 K HN 0.158 nan 8.250 nan 0.000 0.443 101 Y N -1.705 118.472 120.300 -0.206 0.000 2.481 101 Y HA 0.146 4.696 4.550 0.000 0.000 0.258 101 Y C 0.575 176.012 175.900 -0.772 0.000 1.103 101 Y CA -0.170 57.614 58.100 -0.527 0.000 1.287 101 Y CB 0.657 38.699 38.460 -0.697 0.000 1.108 101 Y HN -0.052 nan 8.280 nan 0.000 0.529 102 F N -1.616 118.382 119.950 0.080 0.000 2.791 102 F HA 0.281 4.808 4.527 0.000 0.000 0.316 102 F C -0.104 175.812 175.800 0.193 0.000 1.134 102 F CA -0.694 57.395 58.000 0.149 0.000 1.222 102 F CB -0.408 38.667 39.000 0.126 0.000 1.034 102 F HN 0.036 nan 8.300 nan 0.000 0.516 103 H N -0.580 118.563 119.070 0.122 0.000 2.921 103 H HA -0.247 4.309 4.556 0.000 0.000 0.281 103 H C 0.644 176.022 175.328 0.083 0.000 1.165 103 H CA 0.814 56.911 56.048 0.082 0.000 1.151 103 H CB -1.310 28.499 29.762 0.078 0.000 1.311 103 H HN 0.496 nan 8.280 nan 0.000 0.361 104 E N 1.752 122.053 120.200 0.168 0.000 2.299 104 E HA 0.216 4.566 4.350 0.000 0.000 0.272 104 E C 0.646 177.293 176.600 0.079 0.000 1.043 104 E CA 0.401 56.869 56.400 0.113 0.000 0.895 104 E CB 0.633 30.394 29.700 0.101 0.000 1.011 104 E HN 0.432 nan 8.360 nan 0.000 0.432 105 T N 0.835 115.428 114.554 0.064 0.000 2.919 105 T HA 0.205 4.556 4.350 0.000 0.000 0.282 105 T C 0.745 175.476 174.700 0.051 0.000 1.020 105 T CA -0.840 61.294 62.100 0.056 0.000 0.994 105 T CB 1.073 69.973 68.868 0.053 0.000 1.180 105 T HN 0.296 nan 8.240 nan 0.000 0.566 106 D N -0.013 120.423 120.400 0.059 0.000 2.178 106 D HA -0.095 4.545 4.640 0.000 0.000 0.201 106 D C 1.802 178.139 176.300 0.060 0.000 0.980 106 D CA 1.242 55.288 54.000 0.077 0.000 0.842 106 D CB -0.061 40.783 40.800 0.073 0.000 0.948 106 D HN 0.723 nan 8.370 nan 0.000 0.472 107 E N 1.266 121.486 120.200 0.034 0.000 2.072 107 E HA -0.142 4.209 4.350 0.000 0.000 0.191 107 E C 1.380 177.970 176.600 -0.016 0.000 0.985 107 E CA 1.136 57.543 56.400 0.012 0.000 0.801 107 E CB -0.070 29.633 29.700 0.005 0.000 0.750 107 E HN 0.080 nan 8.360 nan 0.000 0.452 108 D N -0.316 120.070 120.400 -0.023 0.000 2.104 108 D HA -0.139 4.501 4.640 0.000 0.000 0.194 108 D C 2.042 178.304 176.300 -0.062 0.000 0.994 108 D CA 1.383 55.346 54.000 -0.063 0.000 0.830 108 D CB -0.360 40.416 40.800 -0.040 0.000 0.959 108 D HN 0.123 nan 8.370 nan 0.000 0.452 109 V N 1.058 120.957 119.914 -0.025 0.000 2.287 109 V HA -0.274 3.847 4.120 0.000 0.000 0.248 109 V C 2.603 178.671 176.094 -0.042 0.000 1.053 109 V CA 1.911 64.184 62.300 -0.045 0.000 1.027 109 V CB -0.487 31.332 31.823 -0.007 0.000 0.646 109 V HN 0.154 nan 8.190 nan 0.000 0.447 110 R N 0.062 120.577 120.500 0.025 0.000 2.083 110 R HA -0.224 4.116 4.340 0.000 0.000 0.237 110 R C 2.300 178.591 176.300 -0.015 0.000 1.137 110 R CA 2.239 58.367 56.100 0.047 0.000 0.951 110 R CB -0.266 30.067 30.300 0.057 0.000 0.851 110 R HN 0.636 nan 8.270 nan 0.000 0.434 111 E N -0.036 120.130 120.200 -0.055 0.000 2.150 111 E HA -0.175 4.175 4.350 0.000 0.000 0.193 111 E C 2.024 178.556 176.600 -0.112 0.000 0.985 111 E CA 1.256 57.599 56.400 -0.096 0.000 0.814 111 E CB 0.108 29.715 29.700 -0.154 0.000 0.752 111 E HN 0.359 nan 8.360 nan 0.000 0.466 112 K N 0.474 120.805 120.400 -0.116 0.000 2.025 112 K HA -0.139 4.181 4.320 0.000 0.000 0.207 112 K C 2.154 178.699 176.600 -0.092 0.000 1.049 112 K CA 0.779 56.998 56.287 -0.113 0.000 0.933 112 K CB -0.131 32.302 32.500 -0.113 0.000 0.714 112 K HN 0.016 nan 8.250 nan 0.000 0.438 113 L N 1.374 122.542 121.223 -0.091 0.000 2.046 113 L HA -0.175 4.166 4.340 0.000 0.000 0.208 113 L C 2.377 179.215 176.870 -0.052 0.000 1.077 113 L CA 1.709 56.500 54.840 -0.082 0.000 0.747 113 L CB -0.426 41.578 42.059 -0.091 0.000 0.896 113 L HN 0.179 nan 8.230 nan 0.000 0.432 114 Q N -0.129 119.647 119.800 -0.041 0.000 2.061 114 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 114 Q C 2.210 178.187 176.000 -0.037 0.000 0.984 114 Q CA 2.124 57.908 55.803 -0.032 0.000 0.846 114 Q CB -0.408 28.313 28.738 -0.029 0.000 0.902 114 Q HN 0.660 nan 8.270 nan 0.000 0.421 115 A N -0.277 122.514 122.820 -0.049 0.000 1.930 115 A HA -0.116 4.204 4.320 0.000 0.000 0.217 115 A C 2.415 179.975 177.584 -0.039 0.000 1.175 115 A CA 1.749 53.760 52.037 -0.044 0.000 0.627 115 A CB -0.444 18.520 19.000 -0.059 0.000 0.815 115 A HN 0.391 nan 8.150 nan 0.000 0.443 116 S N -0.002 115.670 115.700 -0.046 0.000 2.355 116 S HA -0.066 4.404 4.470 0.000 0.000 0.222 116 S C 1.813 176.388 174.600 -0.040 0.000 1.031 116 S CA 1.448 59.623 58.200 -0.042 0.000 0.993 116 S CB -0.431 62.742 63.200 -0.044 0.000 0.859 116 S HN 0.509 nan 8.310 nan 0.000 0.453 117 L N 1.376 122.574 121.223 -0.042 0.000 2.156 117 L HA -0.034 4.306 4.340 0.000 0.000 0.208 117 L C 2.537 179.389 176.870 -0.031 0.000 1.095 117 L CA 1.038 55.853 54.840 -0.042 0.000 0.770 117 L CB -0.417 41.614 42.059 -0.047 0.000 0.914 117 L HN 0.275 nan 8.230 nan 0.000 0.439 118 K N 0.443 120.828 120.400 -0.026 0.000 2.103 118 K HA -0.153 4.167 4.320 0.000 0.000 0.207 118 K C 1.049 177.639 176.600 -0.016 0.000 1.048 118 K CA 1.264 57.541 56.287 -0.017 0.000 0.930 118 K CB 0.075 32.567 32.500 -0.014 0.000 0.716 118 K HN 0.340 nan 8.250 nan 0.000 0.444 119 N N 1.355 120.042 118.700 -0.021 0.000 2.320 119 N HA 0.030 4.770 4.740 0.000 0.000 0.237 119 N C -0.851 174.643 175.510 -0.026 0.000 1.129 119 N CA 0.124 53.162 53.050 -0.020 0.000 0.854 119 N CB 0.307 38.782 38.487 -0.019 0.000 1.083 119 N HN 0.233 nan 8.380 nan 0.000 0.504 120 N N 0.090 118.772 118.700 -0.030 0.000 2.714 120 N HA -0.175 4.565 4.740 0.000 0.000 0.250 120 N C -0.876 174.601 175.510 -0.056 0.000 1.117 120 N CA 0.452 53.480 53.050 -0.037 0.000 0.719 120 N CB -1.082 37.387 38.487 -0.029 0.000 1.081 120 N HN 0.332 nan 8.380 nan 0.000 0.557 121 L N 0.150 121.339 121.223 -0.056 0.000 2.375 121 L HA 0.336 4.677 4.340 0.000 0.000 0.271 121 L C 0.722 177.540 176.870 -0.086 0.000 1.107 121 L CA -0.444 54.352 54.840 -0.073 0.000 0.806 121 L CB 0.947 42.980 42.059 -0.044 0.000 1.146 121 L HN 0.024 nan 8.230 nan 0.000 0.447 122 K N 1.896 122.206 120.400 -0.149 0.000 2.201 122 K HA 0.646 4.966 4.320 0.000 0.000 0.278 122 K C -0.578 176.062 176.600 0.066 0.000 1.027 122 K CA -0.430 55.789 56.287 -0.114 0.000 0.909 122 K CB 1.713 33.996 32.500 -0.361 0.000 1.062 122 K HN 0.670 nan 8.250 nan 0.000 0.465 123 A N 2.449 125.315 122.820 0.078 0.000 2.342 123 A HA 0.460 4.780 4.320 0.000 0.000 0.323 123 A C -0.653 176.968 177.584 0.061 0.000 1.125 123 A CA -0.746 51.333 52.037 0.070 0.000 0.785 123 A CB 1.101 20.081 19.000 -0.033 0.000 1.221 123 A HN 0.457 nan 8.150 nan 0.000 0.463 124 V N 3.822 123.769 119.914 0.055 0.000 2.277 124 V HA 0.262 4.382 4.120 0.000 0.000 0.269 124 V C -0.252 175.777 176.094 -0.108 0.000 1.036 124 V CA -0.347 61.930 62.300 -0.038 0.000 0.821 124 V CB 0.795 32.598 31.823 -0.034 0.000 1.052 124 V HN 0.601 nan 8.190 nan 0.000 0.462 125 V N 4.112 123.951 119.914 -0.125 0.000 2.383 125 V HA 0.348 4.468 4.120 0.000 0.000 0.275 125 V C 0.228 176.282 176.094 -0.067 0.000 1.036 125 V CA -0.428 61.757 62.300 -0.192 0.000 0.889 125 V CB 1.203 32.722 31.823 -0.506 0.000 0.985 125 V HN 0.875 nan 8.190 nan 0.000 0.459 126 C N 6.255 125.513 119.300 -0.071 0.000 2.376 126 C HA 0.935 5.395 4.460 0.000 0.000 0.335 126 C C -0.155 174.880 174.990 0.075 0.000 1.229 126 C CA -0.721 58.223 59.018 -0.122 0.000 1.867 126 C CB 0.005 27.649 27.740 -0.161 0.000 2.319 126 C HN 0.890 nan 8.230 nan 0.000 0.515 127 F N -0.230 119.733 119.950 0.022 0.000 2.741 127 F HA 0.939 5.466 4.527 0.000 0.000 0.313 127 F C -0.142 175.700 175.800 0.070 0.000 1.153 127 F CA -0.408 57.640 58.000 0.081 0.000 0.931 127 F CB 1.207 40.320 39.000 0.188 0.000 1.335 127 F HN 1.007 nan 8.300 nan 0.000 0.460 128 G N 0.432 109.427 108.800 0.325 0.000 2.358 128 G HA2 0.434 4.394 3.960 0.000 0.000 0.303 128 G HA3 0.434 4.394 3.960 0.000 0.000 0.303 128 G C -2.425 172.601 174.900 0.210 0.000 1.537 128 G CA -0.741 44.502 45.100 0.238 0.000 0.928 128 G HN 1.036 nan 8.290 nan 0.000 0.656 129 E N 0.184 120.559 120.200 0.292 0.000 2.222 129 E HA 0.705 5.055 4.350 0.000 0.000 0.272 129 E C 0.581 177.321 176.600 0.232 0.000 0.982 129 E CA -0.032 56.510 56.400 0.237 0.000 0.842 129 E CB 1.708 31.551 29.700 0.238 0.000 1.144 129 E HN 0.888 nan 8.360 nan 0.000 0.397 130 S N 2.206 117.997 115.700 0.152 0.000 2.652 130 S HA 0.101 4.571 4.470 0.000 0.000 0.267 130 S C 1.205 175.925 174.600 0.200 0.000 1.201 130 S CA -0.505 57.776 58.200 0.135 0.000 0.996 130 S CB 0.476 63.716 63.200 0.067 0.000 1.054 130 S HN 0.555 nan 8.310 nan 0.000 0.561 131 L N 0.882 122.211 121.223 0.176 0.000 2.072 131 L HA 0.036 4.376 4.340 0.000 0.000 0.205 131 L C 2.912 179.834 176.870 0.088 0.000 1.079 131 L CA 2.303 57.249 54.840 0.176 0.000 0.752 131 L CB -1.242 40.907 42.059 0.150 0.000 0.906 131 L HN 0.908 nan 8.230 nan 0.000 0.436 132 E N -0.789 119.449 120.200 0.064 0.000 2.118 132 E HA -0.285 4.066 4.350 0.000 0.000 0.195 132 E C 2.142 178.760 176.600 0.029 0.000 0.992 132 E CA 1.753 58.175 56.400 0.037 0.000 0.804 132 E CB -0.266 29.453 29.700 0.030 0.000 0.741 132 E HN 0.781 nan 8.360 nan 0.000 0.458 133 Q N -0.999 118.826 119.800 0.041 0.000 2.172 133 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 133 Q C 2.468 178.471 176.000 0.006 0.000 0.964 133 Q CA 1.426 57.248 55.803 0.032 0.000 0.855 133 Q CB -0.171 28.600 28.738 0.055 0.000 0.918 133 Q HN 0.260 nan 8.270 nan 0.000 0.444 134 R N 1.156 121.651 120.500 -0.009 0.000 2.073 134 R HA -0.111 4.229 4.340 0.000 0.000 0.229 134 R C 1.631 177.875 176.300 -0.095 0.000 1.120 134 R CA 1.217 57.254 56.100 -0.105 0.000 0.967 134 R CB 0.147 30.292 30.300 -0.257 0.000 0.862 134 R HN 0.213 nan 8.270 nan 0.000 0.436 135 E N 0.208 120.379 120.200 -0.048 0.000 2.204 135 E HA -0.194 4.156 4.350 0.000 0.000 0.195 135 E C 1.476 178.058 176.600 -0.029 0.000 0.990 135 E CA 0.981 57.359 56.400 -0.036 0.000 0.821 135 E CB 0.130 29.826 29.700 -0.007 0.000 0.750 135 E HN 0.483 nan 8.360 nan 0.000 0.477 136 Q N 0.421 120.207 119.800 -0.022 0.000 2.322 136 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 136 Q C -0.176 175.808 176.000 -0.025 0.000 0.923 136 Q CA -0.222 55.571 55.803 -0.017 0.000 0.949 136 Q CB 0.107 28.841 28.738 -0.007 0.000 1.039 136 Q HN 0.210 nan 8.270 nan 0.000 0.496 137 N N 0.059 118.734 118.700 -0.041 0.000 2.725 137 N HA -0.214 4.527 4.740 0.000 0.000 0.251 137 N C -0.433 175.055 175.510 -0.036 0.000 1.031 137 N CA 1.090 54.110 53.050 -0.049 0.000 0.720 137 N CB -0.522 37.940 38.487 -0.043 0.000 0.930 137 N HN 0.370 nan 8.380 nan 0.000 0.543 138 K N -0.774 119.609 120.400 -0.028 0.000 2.646 138 K HA 0.214 4.534 4.320 0.000 0.000 0.206 138 K C 1.341 177.941 176.600 0.000 0.000 1.069 138 K CA 0.429 56.709 56.287 -0.012 0.000 1.067 138 K CB -0.138 32.361 32.500 -0.001 0.000 0.807 138 K HN 0.331 nan 8.250 nan 0.000 0.482 139 T N 1.214 115.759 114.554 -0.015 0.000 2.652 139 T HA -0.099 4.251 4.350 0.000 0.000 0.267 139 T C 1.918 176.633 174.700 0.026 0.000 1.039 139 T CA 1.755 63.862 62.100 0.012 0.000 1.153 139 T CB -0.323 68.522 68.868 -0.038 0.000 0.863 139 T HN 0.511 nan 8.240 nan 0.000 0.428 140 I N 0.807 121.373 120.570 -0.006 0.000 2.315 140 I HA -0.119 4.051 4.170 0.000 0.000 0.248 140 I C 2.716 178.826 176.117 -0.012 0.000 1.117 140 I CA 1.207 62.499 61.300 -0.014 0.000 1.404 140 I CB -0.428 37.556 38.000 -0.027 0.000 1.071 140 I HN 0.323 nan 8.210 nan 0.000 0.419 141 E N 1.198 121.393 120.200 -0.008 0.000 2.058 141 E HA -0.203 4.147 4.350 0.000 0.000 0.194 141 E C 2.327 178.926 176.600 -0.000 0.000 0.997 141 E CA 1.736 58.130 56.400 -0.009 0.000 0.801 141 E CB 0.140 29.837 29.700 -0.007 0.000 0.746 141 E HN 0.296 nan 8.360 nan 0.000 0.450 142 V N 0.764 120.693 119.914 0.025 0.000 2.323 142 V HA -0.236 3.885 4.120 0.000 0.000 0.244 142 V C 2.369 178.495 176.094 0.053 0.000 1.041 142 V CA 1.374 63.703 62.300 0.049 0.000 1.025 142 V CB -0.359 31.514 31.823 0.084 0.000 0.656 142 V HN 0.257 nan 8.190 nan 0.000 0.451 143 I N 0.327 120.942 120.570 0.074 0.000 2.208 143 I HA -0.232 3.938 4.170 0.000 0.000 0.245 143 I C 2.527 178.578 176.117 -0.109 0.000 1.097 143 I CA 1.976 63.310 61.300 0.056 0.000 1.363 143 I CB -0.669 37.403 38.000 0.120 0.000 1.051 143 I HN 0.291 nan 8.210 nan 0.000 0.413 144 T N -0.662 113.839 114.554 -0.089 0.000 2.746 144 T HA -0.229 4.121 4.350 0.000 0.000 0.267 144 T C 2.119 176.734 174.700 -0.142 0.000 1.039 144 T CA 1.624 63.647 62.100 -0.129 0.000 1.142 144 T CB -0.236 68.581 68.868 -0.085 0.000 0.866 144 T HN 0.209 nan 8.240 nan 0.000 0.444 145 K N 1.001 121.348 120.400 -0.088 0.000 2.057 145 K HA -0.071 4.249 4.320 0.000 0.000 0.207 145 K C 2.439 178.985 176.600 -0.090 0.000 1.049 145 K CA 1.376 57.620 56.287 -0.072 0.000 0.931 145 K CB -0.578 31.907 32.500 -0.026 0.000 0.714 145 K HN 0.610 nan 8.250 nan 0.000 0.440 146 Q N -0.555 119.195 119.800 -0.083 0.000 2.079 146 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 146 Q C 2.239 178.101 176.000 -0.229 0.000 0.974 146 Q CA 1.741 57.516 55.803 -0.048 0.000 0.840 146 Q CB -0.133 28.646 28.738 0.067 0.000 0.898 146 Q HN 0.308 nan 8.270 nan 0.000 0.430 147 V N 1.232 120.827 119.914 -0.532 0.000 2.323 147 V HA -0.214 3.906 4.120 0.000 0.000 0.244 147 V C 1.880 177.417 176.094 -0.929 0.000 1.041 147 V CA 1.607 63.333 62.300 -0.958 0.000 1.025 147 V CB -0.345 31.008 31.823 -0.783 0.000 0.656 147 V HN 0.257 nan 8.190 nan 0.000 0.451 148 K N 0.220 120.326 120.400 -0.489 0.000 2.515 148 K HA -0.023 4.297 4.320 0.000 0.000 0.196 148 K C 2.040 178.479 176.600 -0.267 0.000 1.038 148 K CA 0.954 57.039 56.287 -0.335 0.000 0.967 148 K CB -0.234 32.147 32.500 -0.198 0.000 0.780 148 K HN 0.493 nan 8.250 nan 0.000 0.483 149 A N 0.757 123.423 122.820 -0.257 0.000 2.066 149 A HA -0.104 4.216 4.320 0.000 0.000 0.218 149 A C 1.571 179.165 177.584 0.018 0.000 1.157 149 A CA 1.064 53.062 52.037 -0.066 0.000 0.670 149 A CB -0.291 18.742 19.000 0.054 0.000 0.804 149 A HN 0.482 nan 8.150 nan 0.000 0.453 150 F N -5.014 114.901 119.950 -0.059 0.000 2.912 150 F HA 0.337 4.864 4.527 0.000 0.000 0.357 150 F C 1.214 176.981 175.800 -0.054 0.000 1.003 150 F CA 0.135 58.104 58.000 -0.052 0.000 1.132 150 F CB -0.055 38.917 39.000 -0.046 0.000 1.055 150 F HN -0.119 nan 8.300 nan 0.000 0.572 151 V N 3.075 122.709 119.914 -0.467 0.000 2.594 151 V HA -0.236 3.884 4.120 0.000 0.000 0.253 151 V C 2.125 178.191 176.094 -0.046 0.000 1.069 151 V CA 2.833 64.978 62.300 -0.257 0.000 1.082 151 V CB -0.583 31.026 31.823 -0.357 0.000 0.680 151 V HN 0.621 nan 8.190 nan 0.000 0.469 152 D N -0.830 119.543 120.400 -0.045 0.000 2.348 152 D HA -0.151 4.489 4.640 0.000 0.000 0.216 152 D C 1.851 178.161 176.300 0.017 0.000 0.970 152 D CA 0.815 54.817 54.000 0.003 0.000 0.889 152 D CB -0.193 40.600 40.800 -0.012 0.000 0.912 152 D HN 0.509 nan 8.370 nan 0.000 0.524 153 L N 0.346 121.579 121.223 0.017 0.000 2.418 153 L HA 0.149 4.489 4.340 0.000 0.000 0.218 153 L C 1.148 177.997 176.870 -0.035 0.000 1.125 153 L CA -0.003 54.842 54.840 0.009 0.000 0.835 153 L CB -0.109 41.968 42.059 0.031 0.000 0.953 153 L HN -0.114 nan 8.230 nan 0.000 0.454 154 I N 1.871 122.385 120.570 -0.093 0.000 2.664 154 I HA -0.109 4.061 4.170 0.000 0.000 0.284 154 I C 0.904 176.875 176.117 -0.243 0.000 1.154 154 I CA -0.027 61.093 61.300 -0.300 0.000 1.402 154 I CB 0.504 38.068 38.000 -0.728 0.000 1.395 154 I HN 0.201 nan 8.210 nan 0.000 0.545 155 D N 3.912 124.210 120.400 -0.170 0.000 2.324 155 D HA -0.017 4.623 4.640 0.000 0.000 0.212 155 D C 0.477 176.772 176.300 -0.008 0.000 0.984 155 D CA 0.388 54.362 54.000 -0.043 0.000 0.885 155 D CB 0.093 40.881 40.800 -0.019 0.000 0.996 155 D HN 0.330 nan 8.370 nan 0.000 0.505 156 N N -0.405 118.236 118.700 -0.099 0.000 2.410 156 N HA 0.177 4.917 4.740 0.000 0.000 0.287 156 N C -1.203 174.252 175.510 -0.090 0.000 1.044 156 N CA -0.604 52.444 53.050 -0.003 0.000 0.881 156 N CB 1.078 39.569 38.487 0.007 0.000 1.405 156 N HN -0.131 nan 8.380 nan 0.000 0.490 157 F N 0.687 120.658 119.950 0.034 0.000 2.773 157 F HA 0.209 4.736 4.527 0.000 0.000 0.304 157 F C 1.371 177.198 175.800 0.045 0.000 1.129 157 F CA -0.078 57.946 58.000 0.040 0.000 1.378 157 F CB 0.492 39.513 39.000 0.034 0.000 1.095 157 F HN 0.409 nan 8.300 nan 0.000 0.565 158 D N -0.686 119.807 120.400 0.155 0.000 2.301 158 D HA -0.027 4.613 4.640 0.000 0.000 0.206 158 D C 1.504 177.861 176.300 0.095 0.000 0.979 158 D CA 0.695 54.770 54.000 0.125 0.000 0.874 158 D CB -0.076 40.791 40.800 0.113 0.000 0.968 158 D HN 0.159 nan 8.370 nan 0.000 0.510 159 N N 0.017 118.741 118.700 0.039 0.000 2.412 159 N HA 0.019 4.759 4.740 0.000 0.000 0.184 159 N C -0.192 175.313 175.510 -0.008 0.000 1.101 159 N CA 0.182 53.238 53.050 0.010 0.000 0.881 159 N CB 1.325 39.794 38.487 -0.030 0.000 0.969 159 N HN -0.007 nan 8.380 nan 0.000 0.459 160 V N 1.818 121.709 119.914 -0.039 0.000 2.409 160 V HA 0.435 4.555 4.120 0.000 0.000 0.291 160 V C -0.437 175.641 176.094 -0.027 0.000 1.020 160 V CA -0.785 61.486 62.300 -0.049 0.000 0.848 160 V CB 1.745 33.502 31.823 -0.111 0.000 0.990 160 V HN -0.124 nan 8.190 nan 0.000 0.430 161 I N 5.764 126.293 120.570 -0.069 0.000 2.406 161 I HA 0.471 4.642 4.170 0.000 0.000 0.290 161 I C -0.226 175.852 176.117 -0.066 0.000 0.999 161 I CA -0.132 61.074 61.300 -0.156 0.000 1.124 161 I CB 1.672 39.351 38.000 -0.536 0.000 1.289 161 I HN 0.372 nan 8.210 nan 0.000 0.441 162 L N 6.101 127.340 121.223 0.027 0.000 2.357 162 L HA 0.693 5.034 4.340 0.000 0.000 0.273 162 L C -0.594 176.250 176.870 -0.043 0.000 1.080 162 L CA -0.955 53.969 54.840 0.140 0.000 0.803 162 L CB 1.372 43.652 42.059 0.369 0.000 1.174 162 L HN 0.242 nan 8.230 nan 0.000 0.443 163 V N 2.066 121.848 119.914 -0.220 0.000 2.482 163 V HA 0.209 4.329 4.120 0.000 0.000 0.295 163 V C -1.042 174.625 176.094 -0.712 0.000 1.026 163 V CA -0.633 61.470 62.300 -0.328 0.000 0.856 163 V CB 1.651 33.341 31.823 -0.223 0.000 1.001 163 V HN 0.469 nan 8.190 nan 0.000 0.424 164 Y N 4.166 124.101 120.300 -0.607 0.000 2.383 164 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 164 Y C 0.375 176.080 175.900 -0.326 0.000 0.986 164 Y CA -0.580 57.195 58.100 -0.541 0.000 1.175 164 Y CB 0.899 39.243 38.460 -0.194 0.000 1.152 164 Y HN 0.675 nan 8.280 nan 0.000 0.511 165 E N 9.049 128.749 120.200 -0.833 0.000 2.063 165 E HA 0.214 4.564 4.350 0.000 0.000 0.265 165 E C -2.495 173.531 176.600 -0.956 0.000 0.919 165 E CA -2.272 53.643 56.400 -0.809 0.000 0.756 165 E CB 0.865 30.223 29.700 -0.571 0.000 1.120 165 E HN 0.462 nan 8.360 nan 0.000 0.414 166 P HA 0.026 nan 4.420 nan 0.000 0.256 166 P C 0.581 177.396 177.300 -0.809 0.000 1.688 166 P CA 0.113 62.694 63.100 -0.866 0.000 1.162 166 P CB 0.029 31.234 31.700 -0.825 0.000 1.870 167 L N 1.213 122.158 121.223 -0.464 0.000 2.265 167 L HA -0.096 4.244 4.340 0.000 0.000 0.215 167 L C 2.442 179.191 176.870 -0.203 0.000 1.117 167 L CA 1.094 55.717 54.840 -0.362 0.000 0.782 167 L CB -1.064 40.861 42.059 -0.223 0.000 0.914 167 L HN 0.381 nan 8.230 nan 0.000 0.441 168 W N 0.576 121.824 121.300 -0.086 0.000 2.465 168 W HA 0.015 4.676 4.660 0.000 0.000 0.268 168 W C 1.726 178.230 176.519 -0.025 0.000 1.242 168 W CA 0.768 58.095 57.345 -0.031 0.000 1.248 168 W CB -0.644 28.824 29.460 0.013 0.000 1.118 168 W HN 0.139 nan 8.180 nan 0.000 0.587 169 A N 0.591 122.961 122.820 -0.750 0.000 2.252 169 A HA 0.287 4.607 4.320 0.000 0.000 0.213 169 A C 0.801 178.161 177.584 -0.373 0.000 1.188 169 A CA -0.239 51.416 52.037 -0.637 0.000 0.863 169 A CB -0.409 17.919 19.000 -1.121 0.000 0.893 169 A HN 0.148 nan 8.150 nan 0.000 0.495 170 I N 0.840 121.191 120.570 -0.364 0.000 2.322 170 I HA 0.380 4.550 4.170 0.000 0.000 0.292 170 I C 1.358 177.395 176.117 -0.133 0.000 1.060 170 I CA 0.527 61.676 61.300 -0.251 0.000 1.309 170 I CB 0.643 38.440 38.000 -0.338 0.000 1.415 170 I HN 0.372 nan 8.210 nan 0.000 0.492 171 G N 4.105 112.859 108.800 -0.077 0.000 2.249 171 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 171 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 171 G C 0.633 175.524 174.900 -0.016 0.000 1.036 171 G CA 0.746 45.830 45.100 -0.027 0.000 0.824 171 G HN 0.764 nan 8.290 nan 0.000 0.504 172 T N -4.578 109.963 114.554 -0.021 0.000 2.975 172 T HA 0.487 4.837 4.350 0.000 0.000 0.257 172 T C 2.208 176.920 174.700 0.020 0.000 1.003 172 T CA 1.529 63.635 62.100 0.010 0.000 0.932 172 T CB 0.792 69.680 68.868 0.033 0.000 1.087 172 T HN 2.061 nan 8.240 nan 0.000 0.512 173 G N 1.654 110.458 108.800 0.006 0.000 2.194 173 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 173 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 173 G C -0.005 174.910 174.900 0.025 0.000 0.987 173 G CA 0.026 45.135 45.100 0.015 0.000 0.635 173 G HN 0.671 nan 8.290 nan 0.000 0.520 174 K N 0.436 120.858 120.400 0.037 0.000 2.090 174 K HA 0.664 4.984 4.320 0.000 0.000 0.249 174 K C -0.472 176.140 176.600 0.020 0.000 0.995 174 K CA -0.137 56.195 56.287 0.075 0.000 0.914 174 K CB 1.186 33.794 32.500 0.180 0.000 1.057 174 K HN 0.093 nan 8.250 nan 0.000 0.462 175 T N 0.618 115.210 114.554 0.064 0.000 2.881 175 T HA 0.425 4.775 4.350 0.000 0.000 0.290 175 T C -0.904 173.842 174.700 0.077 0.000 1.000 175 T CA -0.791 61.319 62.100 0.016 0.000 0.978 175 T CB 1.668 70.554 68.868 0.029 0.000 0.997 175 T HN 0.636 nan 8.240 nan 0.000 0.443 176 A N 2.851 125.657 122.820 -0.023 0.000 2.328 176 A HA 0.693 5.013 4.320 0.000 0.000 0.284 176 A C 0.783 178.422 177.584 0.091 0.000 1.160 176 A CA -0.645 51.464 52.037 0.120 0.000 0.818 176 A CB 0.060 19.063 19.000 0.004 0.000 1.087 176 A HN 0.869 nan 8.150 nan 0.000 0.504 177 T N 0.496 115.124 114.554 0.124 0.000 2.934 177 T HA 0.517 4.867 4.350 0.000 0.000 0.283 177 T C -2.012 172.659 174.700 -0.049 0.000 1.005 177 T CA -1.715 60.402 62.100 0.028 0.000 1.041 177 T CB 1.135 70.032 68.868 0.048 0.000 1.042 177 T HN 0.271 nan 8.240 nan 0.000 0.505 178 P HA -0.112 nan 4.420 nan 0.000 0.216 178 P C 1.384 178.624 177.300 -0.101 0.000 1.150 178 P CA 1.009 64.020 63.100 -0.148 0.000 0.843 178 P CB 0.149 31.790 31.700 -0.099 0.000 0.787 179 E N -0.379 119.797 120.200 -0.040 0.000 2.107 179 E HA -0.160 4.190 4.350 0.000 0.000 0.191 179 E C 2.096 178.705 176.600 0.015 0.000 0.982 179 E CA 1.246 57.636 56.400 -0.016 0.000 0.809 179 E CB -0.665 29.033 29.700 -0.003 0.000 0.756 179 E HN 0.216 nan 8.360 nan 0.000 0.459 180 Q N -0.479 119.355 119.800 0.056 0.000 2.124 180 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 180 Q C 2.085 178.195 176.000 0.183 0.000 0.977 180 Q CA 1.583 57.465 55.803 0.132 0.000 0.850 180 Q CB -0.192 28.692 28.738 0.244 0.000 0.901 180 Q HN 0.372 nan 8.270 nan 0.000 0.429 181 A N 0.551 123.451 122.820 0.133 0.000 1.873 181 A HA -0.252 4.068 4.320 0.000 0.000 0.215 181 A C 2.020 179.624 177.584 0.033 0.000 1.186 181 A CA 1.580 53.710 52.037 0.154 0.000 0.616 181 A CB -0.579 18.318 19.000 -0.172 0.000 0.823 181 A HN 0.298 nan 8.150 nan 0.000 0.442 182 Q N 0.308 120.066 119.800 -0.070 0.000 2.096 182 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 182 Q C 1.781 177.804 176.000 0.039 0.000 0.982 182 Q CA 2.032 57.805 55.803 -0.049 0.000 0.850 182 Q CB -0.644 28.064 28.738 -0.050 0.000 0.901 182 Q HN 0.638 nan 8.270 nan 0.000 0.422 183 L N -0.789 120.453 121.223 0.032 0.000 2.083 183 L HA -0.146 4.194 4.340 0.000 0.000 0.209 183 L C 2.315 179.195 176.870 0.016 0.000 1.083 183 L CA 0.913 55.767 54.840 0.023 0.000 0.752 183 L CB -0.448 41.617 42.059 0.010 0.000 0.899 183 L HN 0.137 nan 8.230 nan 0.000 0.433 184 V N -1.033 118.884 119.914 0.005 0.000 2.307 184 V HA -0.289 3.831 4.120 0.000 0.000 0.245 184 V C 2.398 178.468 176.094 -0.039 0.000 1.045 184 V CA 1.589 63.821 62.300 -0.114 0.000 1.024 184 V CB -0.793 30.764 31.823 -0.443 0.000 0.651 184 V HN 0.466 nan 8.190 nan 0.000 0.449 185 H N -0.040 118.982 119.070 -0.080 0.000 2.387 185 H HA -0.198 4.359 4.556 0.000 0.000 0.299 185 H C 2.553 177.894 175.328 0.023 0.000 1.099 185 H CA 1.999 58.056 56.048 0.014 0.000 1.315 185 H CB 0.135 29.935 29.762 0.062 0.000 1.380 185 H HN 0.329 nan 8.280 nan 0.000 0.513 186 K N 0.986 121.463 120.400 0.128 0.000 2.097 186 K HA -0.108 4.212 4.320 0.000 0.000 0.206 186 K C 1.946 178.564 176.600 0.030 0.000 1.049 186 K CA 1.172 57.499 56.287 0.067 0.000 0.933 186 K CB -0.031 32.495 32.500 0.044 0.000 0.717 186 K HN 0.375 nan 8.250 nan 0.000 0.442 187 E N 0.264 120.470 120.200 0.011 0.000 2.106 187 E HA -0.024 4.326 4.350 0.000 0.000 0.192 187 E C 2.070 178.660 176.600 -0.017 0.000 0.984 187 E CA 1.427 57.820 56.400 -0.013 0.000 0.806 187 E CB -0.300 29.382 29.700 -0.030 0.000 0.750 187 E HN 0.546 nan 8.360 nan 0.000 0.458 188 I N 0.554 121.122 120.570 -0.004 0.000 2.179 188 I HA -0.239 3.931 4.170 0.000 0.000 0.242 188 I C 2.740 178.863 176.117 0.011 0.000 1.088 188 I CA 1.029 62.334 61.300 0.008 0.000 1.357 188 I CB -0.248 37.802 38.000 0.083 0.000 1.051 188 I HN -0.018 nan 8.210 nan 0.000 0.409 189 R N 1.212 121.730 120.500 0.030 0.000 2.120 189 R HA -0.188 4.152 4.340 0.000 0.000 0.234 189 R C 2.344 178.645 176.300 0.001 0.000 1.123 189 R CA 1.320 57.438 56.100 0.030 0.000 0.975 189 R CB -0.074 30.254 30.300 0.046 0.000 0.866 189 R HN 0.240 nan 8.270 nan 0.000 0.446 190 K N 0.523 120.918 120.400 -0.007 0.000 2.057 190 K HA -0.124 4.197 4.320 0.000 0.000 0.206 190 K C 1.947 178.526 176.600 -0.035 0.000 1.050 190 K CA 1.362 57.636 56.287 -0.021 0.000 0.935 190 K CB -0.052 32.436 32.500 -0.020 0.000 0.715 190 K HN 0.168 nan 8.250 nan 0.000 0.439 191 I N 0.747 121.290 120.570 -0.045 0.000 2.179 191 I HA -0.276 3.894 4.170 0.000 0.000 0.242 191 I C 2.179 178.258 176.117 -0.062 0.000 1.088 191 I CA 0.930 62.189 61.300 -0.068 0.000 1.357 191 I CB -0.165 37.771 38.000 -0.106 0.000 1.051 191 I HN -0.040 nan 8.210 nan 0.000 0.409 192 V N 0.869 120.760 119.914 -0.040 0.000 2.407 192 V HA -0.300 3.820 4.120 0.000 0.000 0.248 192 V C 2.500 178.564 176.094 -0.049 0.000 1.055 192 V CA 1.837 64.131 62.300 -0.011 0.000 1.049 192 V CB -0.754 31.099 31.823 0.050 0.000 0.662 192 V HN 0.422 nan 8.190 nan 0.000 0.455 193 K N -0.047 120.321 120.400 -0.054 0.000 2.057 193 K HA -0.206 4.114 4.320 0.000 0.000 0.206 193 K C 1.780 178.344 176.600 -0.060 0.000 1.050 193 K CA 1.822 58.069 56.287 -0.067 0.000 0.935 193 K CB -0.156 32.313 32.500 -0.051 0.000 0.715 193 K HN 0.450 nan 8.250 nan 0.000 0.439 194 D N -0.355 120.015 120.400 -0.050 0.000 2.234 194 D HA -0.088 4.552 4.640 0.000 0.000 0.205 194 D C 1.845 178.118 176.300 -0.044 0.000 0.962 194 D CA 1.617 55.590 54.000 -0.045 0.000 0.855 194 D CB 0.095 40.869 40.800 -0.043 0.000 0.951 194 D HN 0.462 nan 8.370 nan 0.000 0.500 195 T N -2.690 111.837 114.554 -0.046 0.000 3.031 195 T HA 0.025 4.375 4.350 0.000 0.000 0.254 195 T C 2.187 176.876 174.700 -0.018 0.000 1.060 195 T CA 0.359 62.437 62.100 -0.037 0.000 1.135 195 T CB -0.259 68.579 68.868 -0.051 0.000 0.896 195 T HN 0.112 nan 8.240 nan 0.000 0.472 196 C N 0.427 119.712 119.300 -0.025 0.000 2.370 196 C HA 0.776 5.236 4.460 0.000 0.000 0.348 196 C C 1.411 176.344 174.990 -0.096 0.000 1.477 196 C CA 0.233 59.234 59.018 -0.028 0.000 2.302 196 C CB 0.086 27.829 27.740 0.006 0.000 2.220 196 C HN 0.933 nan 8.230 nan 0.000 0.625 197 G N -0.738 107.977 108.800 -0.141 0.000 2.339 197 G HA2 0.415 4.375 3.960 0.000 0.000 0.302 197 G HA3 0.415 4.375 3.960 0.000 0.000 0.302 197 G C 0.077 174.884 174.900 -0.155 0.000 1.425 197 G CA 0.635 45.654 45.100 -0.135 0.000 0.899 197 G HN 0.256 nan 8.290 nan 0.000 0.619 198 E N 0.058 120.191 120.200 -0.113 0.000 2.072 198 E HA -0.070 4.281 4.350 0.000 0.000 0.191 198 E C 2.133 178.664 176.600 -0.115 0.000 0.985 198 E CA 1.901 58.245 56.400 -0.095 0.000 0.801 198 E CB -0.343 29.319 29.700 -0.064 0.000 0.750 198 E HN 0.576 nan 8.360 nan 0.000 0.452 199 K N -0.266 120.057 120.400 -0.129 0.000 2.097 199 K HA -0.178 4.143 4.320 0.000 0.000 0.205 199 K C 2.395 178.869 176.600 -0.211 0.000 1.050 199 K CA 1.731 57.941 56.287 -0.129 0.000 0.938 199 K CB -0.097 32.342 32.500 -0.103 0.000 0.718 199 K HN 0.392 nan 8.250 nan 0.000 0.442 200 Q N -0.001 119.567 119.800 -0.388 0.000 2.084 200 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 200 Q C 2.006 177.724 176.000 -0.470 0.000 0.978 200 Q CA 1.969 57.283 55.803 -0.815 0.000 0.844 200 Q CB -0.335 27.544 28.738 -1.432 0.000 0.898 200 Q HN 0.381 nan 8.270 nan 0.000 0.426 201 A N 0.779 123.442 122.820 -0.262 0.000 1.930 201 A HA -0.152 4.168 4.320 0.000 0.000 0.217 201 A C 1.700 179.263 177.584 -0.036 0.000 1.175 201 A CA 1.405 53.384 52.037 -0.096 0.000 0.627 201 A CB -0.381 18.576 19.000 -0.071 0.000 0.815 201 A HN 0.278 nan 8.150 nan 0.000 0.443 202 N N -0.653 118.015 118.700 -0.053 0.000 2.459 202 N HA -0.106 4.634 4.740 0.000 0.000 0.181 202 N C 1.695 177.209 175.510 0.006 0.000 1.046 202 N CA 1.175 54.215 53.050 -0.017 0.000 0.904 202 N CB -0.154 38.316 38.487 -0.027 0.000 0.964 202 N HN 0.779 nan 8.380 nan 0.000 0.444 203 Q N 0.032 119.835 119.800 0.004 0.000 2.324 203 Q HA 0.169 4.509 4.340 0.000 0.000 0.207 203 Q C 0.547 176.618 176.000 0.118 0.000 0.928 203 Q CA -0.095 55.741 55.803 0.056 0.000 0.890 203 Q CB 0.528 29.300 28.738 0.056 0.000 1.001 203 Q HN 0.233 nan 8.270 nan 0.000 0.517 204 I N 2.358 123.021 120.570 0.155 0.000 2.556 204 I HA 0.029 4.199 4.170 0.000 0.000 0.284 204 I C -0.510 175.689 176.117 0.138 0.000 1.114 204 I CA -0.182 61.242 61.300 0.207 0.000 1.418 204 I CB 0.482 38.675 38.000 0.322 0.000 1.394 204 I HN 0.068 nan 8.210 nan 0.000 0.552 205 R N 7.332 127.895 120.500 0.104 0.000 2.298 205 R HA 0.489 4.829 4.340 0.000 0.000 0.310 205 R C -0.977 175.360 176.300 0.061 0.000 1.068 205 R CA 0.106 56.253 56.100 0.078 0.000 0.957 205 R CB 0.481 30.793 30.300 0.021 0.000 1.003 205 R HN 0.519 nan 8.270 nan 0.000 0.454 206 I N 5.157 125.789 120.570 0.103 0.000 2.382 206 I HA 0.291 4.461 4.170 0.000 0.000 0.286 206 I C -0.489 175.731 176.117 0.172 0.000 1.002 206 I CA -0.552 60.793 61.300 0.075 0.000 1.135 206 I CB 1.039 39.053 38.000 0.024 0.000 1.288 206 I HN 0.269 nan 8.210 nan 0.000 0.448 207 L N 5.296 126.593 121.223 0.122 0.000 2.344 207 L HA 0.437 4.777 4.340 0.000 0.000 0.272 207 L C -0.637 176.479 176.870 0.410 0.000 1.035 207 L CA -1.009 53.969 54.840 0.231 0.000 0.807 207 L CB 1.080 43.215 42.059 0.127 0.000 1.237 207 L HN 0.441 nan 8.230 nan 0.000 0.442 208 Y N 0.506 121.018 120.300 0.354 0.000 2.336 208 Y HA 0.437 4.988 4.550 0.000 0.000 0.335 208 Y C 0.750 176.774 175.900 0.206 0.000 1.046 208 Y CA -0.696 57.616 58.100 0.353 0.000 1.198 208 Y CB 1.518 40.143 38.460 0.275 0.000 1.182 208 Y HN 0.583 nan 8.280 nan 0.000 0.502 209 G N 4.140 112.639 108.800 -0.502 0.000 3.899 209 G HA2 0.362 4.322 3.960 0.000 0.000 0.293 209 G HA3 0.362 4.322 3.960 0.000 0.000 0.293 209 G C 0.386 174.866 174.900 -0.700 0.000 1.054 209 G CA 0.124 44.941 45.100 -0.472 0.000 0.846 209 G HN 1.013 nan 8.290 nan 0.000 0.525 210 G N 0.137 108.154 108.800 -1.305 0.000 2.574 210 G HA2 0.404 4.364 3.960 0.000 0.000 0.248 210 G HA3 0.404 4.364 3.960 0.000 0.000 0.248 210 G C 0.016 174.706 174.900 -0.349 0.000 1.422 210 G CA -0.302 44.302 45.100 -0.826 0.000 1.051 210 G HN 0.164 nan 8.290 nan 0.000 0.560 211 S N -0.271 115.356 115.700 -0.121 0.000 2.429 211 S HA 0.348 4.819 4.470 0.000 0.000 0.292 211 S C -0.168 174.465 174.600 0.056 0.000 1.183 211 S CA -0.250 57.936 58.200 -0.023 0.000 1.088 211 S CB 0.468 63.654 63.200 -0.024 0.000 1.018 211 S HN 0.388 nan 8.310 nan 0.000 0.511 212 V N 5.485 125.404 119.914 0.009 0.000 2.409 212 V HA 0.463 4.584 4.120 0.000 0.000 0.291 212 V C -0.038 176.006 176.094 -0.082 0.000 1.020 212 V CA -0.908 61.353 62.300 -0.065 0.000 0.848 212 V CB 1.342 33.056 31.823 -0.181 0.000 0.990 212 V HN 0.935 nan 8.190 nan 0.000 0.430 213 N N 1.759 120.397 118.700 -0.103 0.000 3.091 213 N HA 0.364 5.104 4.740 0.000 0.000 0.329 213 N C 0.953 176.399 175.510 -0.106 0.000 1.430 213 N CA -0.140 52.870 53.050 -0.067 0.000 0.755 213 N CB 0.610 39.080 38.487 -0.029 0.000 1.626 213 N HN 0.424 nan 8.380 nan 0.000 0.614 214 T N -5.780 108.738 114.554 -0.060 0.000 2.962 214 T HA 0.022 4.373 4.350 0.000 0.000 0.270 214 T C 1.529 176.190 174.700 -0.065 0.000 1.088 214 T CA 1.519 63.579 62.100 -0.067 0.000 1.127 214 T CB -0.907 67.944 68.868 -0.030 0.000 0.883 214 T HN 0.671 nan 8.240 nan 0.000 0.493 215 E N 2.783 122.949 120.200 -0.056 0.000 2.190 215 E HA 0.021 4.371 4.350 0.000 0.000 0.191 215 E C 1.850 178.418 176.600 -0.054 0.000 0.978 215 E CA 0.930 57.304 56.400 -0.044 0.000 0.839 215 E CB -0.723 28.960 29.700 -0.029 0.000 0.787 215 E HN 0.848 nan 8.360 nan 0.000 0.473 216 N N -0.014 118.641 118.700 -0.075 0.000 2.282 216 N HA -0.030 4.710 4.740 0.000 0.000 0.185 216 N C 1.835 177.278 175.510 -0.112 0.000 1.099 216 N CA 1.153 54.156 53.050 -0.078 0.000 0.878 216 N CB -1.079 37.369 38.487 -0.065 0.000 0.993 216 N HN 0.601 nan 8.380 nan 0.000 0.481 217 C N -0.984 118.206 119.300 -0.184 0.000 2.425 217 C HA 0.098 4.558 4.460 0.000 0.000 0.277 217 C C 2.539 177.526 174.990 -0.004 0.000 1.280 217 C CA 0.602 59.448 59.018 -0.288 0.000 1.744 217 C CB -1.427 26.038 27.740 -0.458 0.000 1.989 217 C HN 0.361 nan 8.230 nan 0.000 0.491 218 S N 2.196 117.887 115.700 -0.016 0.000 2.368 218 S HA -0.137 4.333 4.470 0.000 0.000 0.225 218 S C 2.222 176.831 174.600 0.015 0.000 1.030 218 S CA 1.885 60.094 58.200 0.015 0.000 0.999 218 S CB -0.507 62.690 63.200 -0.005 0.000 0.844 218 S HN 0.957 nan 8.310 nan 0.000 0.459 219 S N 1.322 117.019 115.700 -0.006 0.000 2.453 219 S HA 0.120 4.590 4.470 0.000 0.000 0.231 219 S C 1.710 176.296 174.600 -0.023 0.000 1.005 219 S CA 0.498 58.688 58.200 -0.017 0.000 0.949 219 S CB -0.443 62.739 63.200 -0.030 0.000 0.774 219 S HN 0.375 nan 8.310 nan 0.000 0.510 220 L N -0.019 121.210 121.223 0.009 0.000 2.102 220 L HA 0.249 4.590 4.340 0.000 0.000 0.202 220 L C 2.471 179.361 176.870 0.033 0.000 1.076 220 L CA 0.669 55.522 54.840 0.022 0.000 0.761 220 L CB -0.403 41.739 42.059 0.137 0.000 0.921 220 L HN 0.265 nan 8.230 nan 0.000 0.444 221 I N 0.128 120.755 120.570 0.095 0.000 2.493 221 I HA -0.266 3.904 4.170 0.000 0.000 0.254 221 I C 2.742 178.782 176.117 -0.128 0.000 1.160 221 I CA 1.325 62.530 61.300 -0.159 0.000 1.445 221 I CB -0.206 37.674 38.000 -0.200 0.000 1.086 221 I HN 0.312 nan 8.210 nan 0.000 0.433 222 Q N -0.836 118.945 119.800 -0.032 0.000 2.378 222 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 222 Q C 0.855 176.860 176.000 0.009 0.000 0.954 222 Q CA 0.238 56.047 55.803 0.008 0.000 0.901 222 Q CB -1.206 27.540 28.738 0.013 0.000 0.981 222 Q HN 0.591 nan 8.270 nan 0.000 0.483 223 Q N 0.857 120.643 119.800 -0.023 0.000 2.337 223 Q HA 0.141 4.481 4.340 0.000 0.000 0.270 223 Q C 0.874 176.878 176.000 0.008 0.000 1.002 223 Q CA 0.347 56.134 55.803 -0.026 0.000 0.888 223 Q CB 0.966 29.656 28.738 -0.079 0.000 1.222 223 Q HN 0.682 nan 8.270 nan 0.000 0.400 224 E N 2.381 122.595 120.200 0.025 0.000 2.097 224 E HA -0.223 4.127 4.350 0.000 0.000 0.196 224 E C -0.077 176.568 176.600 0.076 0.000 1.000 224 E CA 1.316 57.747 56.400 0.052 0.000 0.804 224 E CB 0.411 30.134 29.700 0.038 0.000 0.740 224 E HN 0.531 nan 8.360 nan 0.000 0.454 225 D N -0.355 120.088 120.400 0.071 0.000 2.363 225 D HA 0.131 4.771 4.640 0.000 0.000 0.214 225 D C -0.112 176.310 176.300 0.203 0.000 1.093 225 D CA 0.082 54.162 54.000 0.133 0.000 0.837 225 D CB 0.554 41.442 40.800 0.147 0.000 0.948 225 D HN 0.187 nan 8.370 nan 0.000 0.507 226 I N 1.700 122.308 120.570 0.062 0.000 2.307 226 I HA 0.094 4.264 4.170 0.000 0.000 0.289 226 I C 0.484 176.607 176.117 0.009 0.000 1.021 226 I CA -0.296 61.005 61.300 0.002 0.000 1.224 226 I CB 1.355 39.210 38.000 -0.242 0.000 1.376 226 I HN -0.329 nan 8.210 nan 0.000 0.470 227 D N 5.343 125.798 120.400 0.093 0.000 2.340 227 D HA 0.289 4.930 4.640 0.000 0.000 0.217 227 D C 0.817 177.067 176.300 -0.082 0.000 1.081 227 D CA 0.366 54.450 54.000 0.141 0.000 0.842 227 D CB 1.183 42.124 40.800 0.235 0.000 0.934 227 D HN 0.809 nan 8.370 nan 0.000 0.511 228 G N 0.077 108.649 108.800 -0.381 0.000 2.350 228 G HA2 0.279 4.239 3.960 0.000 0.000 0.276 228 G HA3 0.279 4.239 3.960 0.000 0.000 0.276 228 G C -1.785 172.681 174.900 -0.723 0.000 1.313 228 G CA -1.035 43.616 45.100 -0.749 0.000 0.903 228 G HN 0.044 nan 8.290 nan 0.000 0.490 229 F N -1.134 118.916 119.950 0.168 0.000 2.613 229 F HA 0.727 5.254 4.527 0.000 0.000 0.310 229 F C -0.444 175.469 175.800 0.189 0.000 1.085 229 F CA -1.026 57.080 58.000 0.178 0.000 0.945 229 F CB 2.190 41.286 39.000 0.159 0.000 1.298 229 F HN 0.454 nan 8.300 nan 0.000 0.455 230 L N 3.306 124.715 121.223 0.310 0.000 2.287 230 L HA 0.624 4.964 4.340 0.000 0.000 0.280 230 L C -0.961 176.019 176.870 0.183 0.000 1.055 230 L CA -0.392 54.578 54.840 0.217 0.000 0.863 230 L CB 0.517 42.631 42.059 0.093 0.000 1.245 230 L HN 0.471 nan 8.230 nan 0.000 0.432 231 V N 5.396 125.450 119.914 0.234 0.000 2.498 231 V HA 0.544 4.664 4.120 0.000 0.000 0.279 231 V C 1.013 177.175 176.094 0.114 0.000 1.048 231 V CA 0.279 62.689 62.300 0.183 0.000 0.967 231 V CB 0.761 32.772 31.823 0.314 0.000 0.988 231 V HN 0.842 nan 8.190 nan 0.000 0.473 232 G N 2.783 111.638 108.800 0.091 0.000 2.722 232 G HA2 0.044 4.004 3.960 0.000 0.000 0.201 232 G HA3 0.044 4.004 3.960 0.000 0.000 0.201 232 G C 1.413 176.365 174.900 0.087 0.000 1.926 232 G CA 0.682 45.835 45.100 0.089 0.000 0.872 232 G HN 0.736 nan 8.290 nan 0.000 0.581 233 N N 0.881 119.620 118.700 0.066 0.000 2.149 233 N HA 0.093 4.834 4.740 0.000 0.000 0.188 233 N C 2.377 177.924 175.510 0.061 0.000 1.019 233 N CA 2.160 55.241 53.050 0.051 0.000 0.857 233 N CB -0.611 37.896 38.487 0.033 0.000 0.997 233 N HN 0.642 nan 8.380 nan 0.000 0.426 234 A N 0.535 123.405 122.820 0.083 0.000 2.168 234 A HA 0.104 4.425 4.320 0.000 0.000 0.215 234 A C 2.424 180.128 177.584 0.201 0.000 1.152 234 A CA 1.834 53.947 52.037 0.127 0.000 0.716 234 A CB -0.550 18.523 19.000 0.122 0.000 0.794 234 A HN 0.857 nan 8.150 nan 0.000 0.465 235 S N -0.739 115.022 115.700 0.102 0.000 2.562 235 S HA 0.146 4.616 4.470 0.000 0.000 0.221 235 S C 1.287 175.986 174.600 0.164 0.000 0.975 235 S CA 0.433 58.552 58.200 -0.136 0.000 0.918 235 S CB -0.408 62.541 63.200 -0.417 0.000 0.772 235 S HN 0.433 nan 8.310 nan 0.000 0.531 236 L N 0.158 121.426 121.223 0.075 0.000 2.592 236 L HA 0.334 4.674 4.340 0.000 0.000 0.227 236 L C 0.447 177.274 176.870 -0.071 0.000 1.127 236 L CA 0.165 54.930 54.840 -0.124 0.000 0.884 236 L CB -0.053 41.908 42.059 -0.163 0.000 1.065 236 L HN 0.141 nan 8.230 nan 0.000 0.457 237 K N -0.327 120.127 120.400 0.089 0.000 2.208 237 K HA 0.244 4.565 4.320 0.000 0.000 0.247 237 K C 0.475 177.224 176.600 0.248 0.000 0.953 237 K CA -0.591 55.760 56.287 0.106 0.000 0.837 237 K CB 1.697 34.261 32.500 0.107 0.000 1.131 237 K HN -0.110 nan 8.250 nan 0.000 0.431 238 E N 0.380 120.685 120.200 0.175 0.000 2.204 238 E HA -0.164 4.186 4.350 0.000 0.000 0.195 238 E C 1.290 178.073 176.600 0.306 0.000 0.990 238 E CA 1.451 58.006 56.400 0.258 0.000 0.821 238 E CB 0.042 29.818 29.700 0.127 0.000 0.750 238 E HN 0.597 nan 8.360 nan 0.000 0.477 239 S N 0.310 116.138 115.700 0.213 0.000 2.603 239 S HA -0.102 4.369 4.470 0.000 0.000 0.229 239 S C 1.518 176.219 174.600 0.168 0.000 0.972 239 S CA -0.024 58.267 58.200 0.152 0.000 0.935 239 S CB -0.399 62.858 63.200 0.094 0.000 0.769 239 S HN 0.274 nan 8.310 nan 0.000 0.536 240 F N 3.399 123.418 119.950 0.114 0.000 2.269 240 F HA -0.078 4.449 4.527 0.000 0.000 0.301 240 F C 2.088 177.825 175.800 -0.106 0.000 1.082 240 F CA 1.091 59.102 58.000 0.018 0.000 1.360 240 F CB -0.480 38.566 39.000 0.076 0.000 1.041 240 F HN 0.211 nan 8.300 nan 0.000 0.512 241 V N -2.074 117.759 119.914 -0.135 0.000 2.469 241 V HA -0.250 3.870 4.120 0.000 0.000 0.251 241 V C 1.955 177.921 176.094 -0.213 0.000 1.064 241 V CA 2.255 64.427 62.300 -0.213 0.000 1.066 241 V CB -0.935 30.893 31.823 0.008 0.000 0.667 241 V HN 0.209 nan 8.190 nan 0.000 0.461 242 D N 0.638 120.958 120.400 -0.134 0.000 2.178 242 D HA -0.015 4.625 4.640 0.000 0.000 0.202 242 D C 2.141 178.340 176.300 -0.169 0.000 0.974 242 D CA 1.722 55.656 54.000 -0.110 0.000 0.841 242 D CB -0.065 40.704 40.800 -0.052 0.000 0.953 242 D HN 0.531 nan 8.370 nan 0.000 0.478 243 I N 0.766 121.178 120.570 -0.262 0.000 2.315 243 I HA -0.196 3.974 4.170 0.000 0.000 0.248 243 I C 2.324 178.261 176.117 -0.300 0.000 1.117 243 I CA 0.640 61.760 61.300 -0.300 0.000 1.404 243 I CB -0.088 37.700 38.000 -0.353 0.000 1.071 243 I HN -0.072 nan 8.210 nan 0.000 0.419 244 I N 0.681 120.947 120.570 -0.507 0.000 2.286 244 I HA -0.273 3.897 4.170 0.000 0.000 0.248 244 I C 2.364 178.324 176.117 -0.262 0.000 1.115 244 I CA 1.408 62.438 61.300 -0.449 0.000 1.392 244 I CB -0.415 37.208 38.000 -0.627 0.000 1.065 244 I HN 0.120 nan 8.210 nan 0.000 0.418 245 K N 0.796 121.075 120.400 -0.202 0.000 2.209 245 K HA -0.152 4.168 4.320 0.000 0.000 0.204 245 K C 2.260 178.824 176.600 -0.060 0.000 1.048 245 K CA 1.715 57.938 56.287 -0.107 0.000 0.940 245 K CB -0.205 32.249 32.500 -0.076 0.000 0.729 245 K HN 0.428 nan 8.250 nan 0.000 0.451 246 S N 0.385 116.051 115.700 -0.056 0.000 2.447 246 S HA -0.054 4.416 4.470 0.000 0.000 0.233 246 S C 1.984 176.584 174.600 -0.000 0.000 1.006 246 S CA 0.853 59.047 58.200 -0.010 0.000 0.957 246 S CB 0.016 63.225 63.200 0.015 0.000 0.773 246 S HN 0.266 nan 8.310 nan 0.000 0.507 247 A N 0.402 123.207 122.820 -0.025 0.000 2.238 247 A HA 0.528 4.848 4.320 0.000 0.000 0.210 247 A C 1.019 178.674 177.584 0.118 0.000 1.179 247 A CA -0.195 51.832 52.037 -0.017 0.000 0.827 247 A CB -0.350 18.591 19.000 -0.099 0.000 0.856 247 A HN 0.556 nan 8.150 nan 0.000 0.488 248 M N 0.000 119.625 119.600 0.042 0.000 2.572 248 M HA 0.000 4.480 4.480 0.000 0.000 0.227 248 M CA 0.000 55.328 55.300 0.047 0.000 0.988 248 M CB 0.000 32.605 32.600 0.009 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411