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 2pck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPMEI LRVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 1.035 120.951 119.914 0.003 0.000 3.188 2 V HA 0.747 4.867 4.120 0.000 0.000 0.305 2 V C -1.431 174.603 176.094 -0.099 0.000 1.232 2 V CA -0.809 61.459 62.300 -0.053 0.000 1.043 2 V CB 2.747 34.492 31.823 -0.131 0.000 1.068 2 V HN 0.605 nan 8.190 nan 0.000 0.439 3 L N 1.887 123.033 121.223 -0.128 0.000 2.362 3 L HA 0.724 5.064 4.340 0.000 0.000 0.275 3 L C -1.696 175.077 176.870 -0.162 0.000 0.998 3 L CA -0.060 54.710 54.840 -0.117 0.000 0.820 3 L CB 1.542 43.543 42.059 -0.097 0.000 1.270 3 L HN 0.564 nan 8.230 nan 0.000 0.415 4 Y N 4.446 124.761 120.300 0.024 0.000 2.364 4 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 4 Y C -0.837 175.040 175.900 -0.038 0.000 0.975 4 Y CA -0.273 57.879 58.100 0.087 0.000 1.089 4 Y CB 1.591 40.099 38.460 0.081 0.000 1.192 4 Y HN 0.415 nan 8.280 nan 0.000 0.454 5 F N 4.469 124.596 119.950 0.295 0.000 2.361 5 F HA 0.506 5.033 4.527 0.000 0.000 0.364 5 F C -0.225 175.636 175.800 0.101 0.000 1.120 5 F CA -0.588 57.533 58.000 0.202 0.000 1.102 5 F CB 0.543 39.624 39.000 0.135 0.000 1.183 5 F HN 0.211 nan 8.300 nan 0.000 0.476 6 I N 3.016 123.676 120.570 0.150 0.000 2.418 6 I HA 0.401 4.571 4.170 0.000 0.000 0.287 6 I C 0.542 176.657 176.117 -0.004 0.000 1.008 6 I CA -0.755 60.581 61.300 0.060 0.000 1.104 6 I CB 1.629 39.641 38.000 0.021 0.000 1.264 6 I HN 0.646 nan 8.210 nan 0.000 0.438 7 G N 5.657 114.465 108.800 0.013 0.000 2.432 7 G HA2 0.389 4.349 3.960 0.000 0.000 0.257 7 G HA3 0.389 4.349 3.960 0.000 0.000 0.257 7 G C 0.541 175.444 174.900 0.006 0.000 1.238 7 G CA -0.393 44.709 45.100 0.003 0.000 0.838 7 G HN 0.687 nan 8.290 nan 0.000 0.547 8 L N 1.705 122.928 121.223 -0.001 0.000 2.585 8 L HA 0.290 4.630 4.340 0.000 0.000 0.226 8 L C 1.539 178.442 176.870 0.054 0.000 1.113 8 L CA 0.717 55.576 54.840 0.031 0.000 0.876 8 L CB -0.696 41.395 42.059 0.054 0.000 1.072 8 L HN 0.972 nan 8.230 nan 0.000 0.468 9 G N -0.383 108.452 108.800 0.057 0.000 2.685 9 G HA2 -0.229 3.731 3.960 0.000 0.000 0.387 9 G HA3 -0.229 3.731 3.960 0.000 0.000 0.387 9 G C 0.140 175.093 174.900 0.089 0.000 1.324 9 G CA -0.358 44.786 45.100 0.074 0.000 0.878 9 G HN -0.023 nan 8.290 nan 0.000 0.527 10 L N -1.402 119.885 121.223 0.107 0.000 2.023 10 L HA 0.113 4.453 4.340 0.000 0.000 0.205 10 L C 2.320 179.304 176.870 0.191 0.000 1.073 10 L CA 2.206 57.125 54.840 0.132 0.000 0.745 10 L CB -0.250 41.882 42.059 0.122 0.000 0.900 10 L HN 0.646 nan 8.230 nan 0.000 0.435 11 Y N -0.280 120.038 120.300 0.030 0.000 2.740 11 Y HA 0.095 4.645 4.550 0.000 0.000 0.257 11 Y C 0.493 176.403 175.900 0.016 0.000 1.064 11 Y CA -0.213 57.899 58.100 0.020 0.000 1.351 11 Y CB 0.306 38.775 38.460 0.015 0.000 1.439 11 Y HN 0.309 nan 8.280 nan 0.000 0.488 12 D N -0.922 119.509 120.400 0.051 0.000 2.553 12 D HA 0.123 4.763 4.640 0.000 0.000 0.249 12 D C 0.588 176.893 176.300 0.009 0.000 1.062 12 D CA -0.238 53.725 54.000 -0.061 0.000 1.085 12 D CB 0.254 41.048 40.800 -0.009 0.000 1.350 12 D HN 0.173 nan 8.370 nan 0.000 0.575 13 E N 0.149 120.344 120.200 -0.009 0.000 2.472 13 E HA -0.176 4.174 4.350 0.000 0.000 0.200 13 E C 0.976 177.592 176.600 0.025 0.000 1.046 13 E CA 0.613 57.020 56.400 0.012 0.000 0.871 13 E CB -0.148 29.550 29.700 -0.003 0.000 0.806 13 E HN 0.476 nan 8.360 nan 0.000 0.533 14 R N 0.414 120.935 120.500 0.035 0.000 2.310 14 R HA 0.049 4.389 4.340 0.000 0.000 0.202 14 R C 0.636 176.963 176.300 0.046 0.000 0.933 14 R CA 0.461 56.583 56.100 0.037 0.000 1.054 14 R CB 0.250 30.574 30.300 0.040 0.000 0.985 14 R HN 0.113 nan 8.270 nan 0.000 0.489 15 D N 0.906 121.341 120.400 0.059 0.000 2.349 15 D HA -0.014 4.626 4.640 0.000 0.000 0.224 15 D C 0.610 176.941 176.300 0.053 0.000 1.029 15 D CA 0.346 54.384 54.000 0.063 0.000 0.879 15 D CB 0.217 41.068 40.800 0.085 0.000 0.906 15 D HN 0.255 nan 8.370 nan 0.000 0.528 16 I N 1.689 122.285 120.570 0.042 0.000 2.638 16 I HA -0.002 4.168 4.170 0.000 0.000 0.286 16 I C 0.644 176.779 176.117 0.030 0.000 1.088 16 I CA -0.307 61.013 61.300 0.034 0.000 1.397 16 I CB 0.927 38.940 38.000 0.022 0.000 1.414 16 I HN -0.106 nan 8.210 nan 0.000 0.566 17 T N 3.371 117.944 114.554 0.032 0.000 2.899 17 T HA 0.157 4.507 4.350 0.000 0.000 0.295 17 T C 1.245 175.953 174.700 0.013 0.000 1.033 17 T CA -0.803 61.315 62.100 0.029 0.000 1.084 17 T CB 1.592 70.485 68.868 0.043 0.000 0.979 17 T HN 0.455 nan 8.240 nan 0.000 0.532 18 V N 1.885 121.806 119.914 0.011 0.000 2.380 18 V HA -0.189 3.931 4.120 0.000 0.000 0.251 18 V C 2.812 178.900 176.094 -0.011 0.000 1.063 18 V CA 2.353 64.653 62.300 0.000 0.000 1.055 18 V CB -0.917 30.908 31.823 0.004 0.000 0.657 18 V HN 1.051 nan 8.190 nan 0.000 0.455 19 K N 0.181 120.578 120.400 -0.004 0.000 2.057 19 K HA -0.144 4.176 4.320 0.000 0.000 0.207 19 K C 2.110 178.680 176.600 -0.051 0.000 1.049 19 K CA 1.714 57.989 56.287 -0.019 0.000 0.931 19 K CB -0.539 31.965 32.500 0.007 0.000 0.714 19 K HN 0.489 nan 8.250 nan 0.000 0.440 20 G N 1.199 109.979 108.800 -0.034 0.000 2.421 20 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 20 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 20 G C 1.369 176.228 174.900 -0.069 0.000 1.143 20 G CA 0.526 45.592 45.100 -0.056 0.000 0.784 20 G HN 0.287 nan 8.290 nan 0.000 0.541 21 L N 0.722 121.919 121.223 -0.045 0.000 2.027 21 L HA 0.090 4.430 4.340 0.000 0.000 0.206 21 L C 2.568 179.401 176.870 -0.061 0.000 1.074 21 L CA 1.918 56.733 54.840 -0.042 0.000 0.745 21 L CB -0.563 41.482 42.059 -0.024 0.000 0.898 21 L HN 0.331 nan 8.230 nan 0.000 0.433 22 E N -0.578 119.584 120.200 -0.064 0.000 2.274 22 E HA -0.150 4.200 4.350 0.000 0.000 0.194 22 E C 2.232 178.765 176.600 -0.112 0.000 0.996 22 E CA 1.208 57.566 56.400 -0.071 0.000 0.840 22 E CB -0.065 29.601 29.700 -0.056 0.000 0.772 22 E HN 0.575 nan 8.360 nan 0.000 0.491 23 I N 1.057 121.526 120.570 -0.167 0.000 2.400 23 I HA -0.127 4.043 4.170 0.000 0.000 0.248 23 I C 2.532 178.496 176.117 -0.256 0.000 1.109 23 I CA 0.591 61.719 61.300 -0.287 0.000 1.425 23 I CB -0.209 37.493 38.000 -0.496 0.000 1.094 23 I HN 0.027 nan 8.210 nan 0.000 0.425 24 A N 0.760 123.470 122.820 -0.183 0.000 2.019 24 A HA -0.218 4.102 4.320 0.000 0.000 0.219 24 A C 2.265 179.802 177.584 -0.079 0.000 1.164 24 A CA 1.511 53.481 52.037 -0.111 0.000 0.644 24 A CB -0.441 18.520 19.000 -0.066 0.000 0.805 24 A HN 0.297 nan 8.150 nan 0.000 0.449 25 K N -0.524 119.829 120.400 -0.079 0.000 2.097 25 K HA -0.090 4.230 4.320 0.000 0.000 0.206 25 K C 0.994 177.557 176.600 -0.062 0.000 1.049 25 K CA 1.213 57.463 56.287 -0.062 0.000 0.933 25 K CB 0.002 32.469 32.500 -0.055 0.000 0.717 25 K HN 0.116 nan 8.250 nan 0.000 0.442 26 K N 0.120 120.478 120.400 -0.071 0.000 2.410 26 K HA 0.106 4.426 4.320 0.000 0.000 0.200 26 K C -0.196 176.384 176.600 -0.033 0.000 1.023 26 K CA 0.004 56.259 56.287 -0.053 0.000 1.149 26 K CB -0.207 32.261 32.500 -0.053 0.000 0.859 26 K HN 0.085 nan 8.250 nan 0.000 0.514 27 C N 1.530 120.811 119.300 -0.031 0.000 2.463 27 C HA 0.195 4.655 4.460 0.000 0.000 0.380 27 C C 1.816 176.790 174.990 -0.027 0.000 1.264 27 C CA -0.740 58.288 59.018 0.018 0.000 2.161 27 C CB 0.659 28.424 27.740 0.041 0.000 2.515 27 C HN 0.500 nan 8.230 nan 0.000 0.565 28 D N 0.337 120.730 120.400 -0.012 0.000 2.123 28 D HA -0.031 4.610 4.640 0.000 0.000 0.200 28 D C -0.299 175.753 176.300 -0.412 0.000 0.976 28 D CA 1.749 55.640 54.000 -0.182 0.000 0.831 28 D CB 0.159 40.904 40.800 -0.092 0.000 0.974 28 D HN 0.621 nan 8.370 nan 0.000 0.469 29 Y N -0.454 119.840 120.300 -0.009 0.000 2.425 29 Y HA 0.401 4.951 4.550 0.000 0.000 0.344 29 Y C -0.313 175.547 175.900 -0.066 0.000 0.969 29 Y CA -0.859 57.192 58.100 -0.081 0.000 1.052 29 Y CB 2.425 40.852 38.460 -0.054 0.000 1.215 29 Y HN -0.408 nan 8.280 nan 0.000 0.451 30 V N 4.833 124.718 119.914 -0.048 0.000 2.443 30 V HA 0.415 4.535 4.120 0.000 0.000 0.293 30 V C -0.814 175.211 176.094 -0.115 0.000 1.021 30 V CA -0.964 61.333 62.300 -0.004 0.000 0.848 30 V CB 0.770 32.587 31.823 -0.011 0.000 0.998 30 V HN 0.540 nan 8.190 nan 0.000 0.424 31 F N 2.558 122.587 119.950 0.131 0.000 2.497 31 F HA 0.916 5.444 4.527 0.000 0.000 0.331 31 F C 0.535 176.436 175.800 0.168 0.000 1.060 31 F CA -0.337 57.764 58.000 0.168 0.000 0.989 31 F CB 1.997 41.100 39.000 0.173 0.000 1.245 31 F HN 0.594 nan 8.300 nan 0.000 0.486 32 A N 1.213 124.249 122.820 0.360 0.000 2.612 32 A HA 0.719 5.039 4.320 0.000 0.000 0.293 32 A C -1.754 175.824 177.584 -0.011 0.000 1.075 32 A CA -0.838 51.176 52.037 -0.039 0.000 0.680 32 A CB 1.756 20.683 19.000 -0.122 0.000 1.279 32 A HN 0.729 nan 8.150 nan 0.000 0.411 33 E N -0.685 119.252 120.200 -0.438 0.000 2.314 33 E HA 0.752 5.102 4.350 0.000 0.000 0.272 33 E C -1.613 174.581 176.600 -0.676 0.000 0.884 33 E CA -0.542 55.725 56.400 -0.222 0.000 0.753 33 E CB 1.368 31.062 29.700 -0.010 0.000 1.213 33 E HN 0.359 nan 8.360 nan 0.000 0.432 34 F N 2.170 122.160 119.950 0.066 0.000 2.677 34 F HA 0.249 4.776 4.527 0.000 0.000 0.388 34 F C -0.485 175.395 175.800 0.133 0.000 1.400 34 F CA -0.622 57.405 58.000 0.045 0.000 1.162 34 F CB 0.406 39.450 39.000 0.074 0.000 1.135 34 F HN 0.623 nan 8.300 nan 0.000 0.516 35 Y N -2.944 117.483 120.300 0.211 0.000 2.426 35 Y HA 0.221 4.771 4.550 0.000 0.000 0.249 35 Y C 1.698 177.681 175.900 0.138 0.000 1.103 35 Y CA 0.365 58.575 58.100 0.182 0.000 1.256 35 Y CB -0.882 37.669 38.460 0.152 0.000 1.208 35 Y HN 0.038 nan 8.280 nan 0.000 0.519 36 T N -2.759 111.647 114.554 -0.246 0.000 3.043 36 T HA 0.308 4.658 4.350 0.000 0.000 0.263 36 T C 0.741 175.440 174.700 -0.001 0.000 1.094 36 T CA 0.709 62.724 62.100 -0.141 0.000 1.127 36 T CB -0.025 68.655 68.868 -0.314 0.000 0.905 36 T HN 0.249 nan 8.240 nan 0.000 0.490 37 S N -0.667 115.069 115.700 0.060 0.000 2.703 37 S HA 0.627 5.097 4.470 0.000 0.000 0.273 37 S C -2.563 172.134 174.600 0.162 0.000 1.178 37 S CA -0.891 57.380 58.200 0.119 0.000 0.838 37 S CB 1.121 64.364 63.200 0.073 0.000 1.178 37 S HN 0.394 nan 8.310 nan 0.000 0.494 38 L N 2.038 123.317 121.223 0.094 0.000 2.381 38 L HA 0.695 5.035 4.340 0.000 0.000 0.274 38 L C -1.149 175.713 176.870 -0.014 0.000 0.988 38 L CA -0.158 54.676 54.840 -0.010 0.000 0.824 38 L CB 1.429 43.305 42.059 -0.304 0.000 1.263 38 L HN 0.785 nan 8.230 nan 0.000 0.410 39 M N 5.425 125.010 119.600 -0.025 0.000 2.495 39 M HA 0.324 4.804 4.480 0.000 0.000 0.346 39 M C 1.196 177.353 176.300 -0.238 0.000 1.251 39 M CA -0.346 54.909 55.300 -0.075 0.000 1.249 39 M CB 1.317 33.905 32.600 -0.020 0.000 1.229 39 M HN 0.886 nan 8.290 nan 0.000 0.450 40 A N 1.713 124.381 122.820 -0.254 0.000 2.024 40 A HA -0.032 4.288 4.320 0.000 0.000 0.220 40 A C 1.825 179.057 177.584 -0.587 0.000 1.164 40 A CA 1.928 53.788 52.037 -0.296 0.000 0.643 40 A CB -0.508 18.486 19.000 -0.010 0.000 0.806 40 A HN 0.875 nan 8.150 nan 0.000 0.451 41 G N -2.279 105.772 108.800 -1.249 0.000 3.284 41 G HA2 0.401 4.361 3.960 0.000 0.000 0.236 41 G HA3 0.401 4.361 3.960 0.000 0.000 0.236 41 G C 0.286 174.888 174.900 -0.496 0.000 1.158 41 G CA 0.888 45.232 45.100 -1.260 0.000 0.774 41 G HN 0.491 nan 8.290 nan 0.000 0.545 42 T N -0.855 113.481 114.554 -0.363 0.000 2.731 42 T HA 0.629 4.979 4.350 0.000 0.000 0.300 42 T C -0.747 173.833 174.700 -0.200 0.000 1.283 42 T CA 0.258 62.229 62.100 -0.216 0.000 1.005 42 T CB 1.655 70.422 68.868 -0.168 0.000 1.420 42 T HN 0.284 nan 8.240 nan 0.000 0.503 43 T N 0.132 114.585 114.554 -0.168 0.000 2.887 43 T HA 0.534 4.884 4.350 0.000 0.000 0.292 43 T C 0.992 175.573 174.700 -0.198 0.000 1.087 43 T CA -0.648 61.340 62.100 -0.186 0.000 1.009 43 T CB 1.192 69.984 68.868 -0.126 0.000 1.203 43 T HN 0.419 nan 8.240 nan 0.000 0.518 44 L N 1.915 122.998 121.223 -0.233 0.000 2.042 44 L HA 0.167 4.508 4.340 0.000 0.000 0.210 44 L C 2.543 179.361 176.870 -0.087 0.000 1.076 44 L CA 2.822 57.550 54.840 -0.187 0.000 0.749 44 L CB -1.333 40.633 42.059 -0.155 0.000 0.893 44 L HN 1.000 nan 8.230 nan 0.000 0.432 45 G N -0.589 108.165 108.800 -0.077 0.000 2.446 45 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 45 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 45 G C 1.666 176.540 174.900 -0.043 0.000 1.168 45 G CA 0.956 46.026 45.100 -0.049 0.000 0.771 45 G HN 0.477 nan 8.290 nan 0.000 0.551 46 R N 0.016 120.484 120.500 -0.054 0.000 2.090 46 R HA 0.141 4.481 4.340 0.000 0.000 0.228 46 R C 2.569 178.851 176.300 -0.029 0.000 1.110 46 R CA 0.841 56.917 56.100 -0.040 0.000 0.973 46 R CB -0.448 29.824 30.300 -0.047 0.000 0.869 46 R HN 0.388 nan 8.270 nan 0.000 0.440 47 I N 1.550 122.102 120.570 -0.030 0.000 2.127 47 I HA -0.323 3.847 4.170 0.000 0.000 0.241 47 I C 2.620 178.740 176.117 0.005 0.000 1.075 47 I CA 1.578 62.880 61.300 0.003 0.000 1.334 47 I CB -0.544 37.482 38.000 0.042 0.000 1.040 47 I HN 0.222 nan 8.210 nan 0.000 0.405 48 Q N 0.764 120.564 119.800 -0.000 0.000 2.045 48 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 48 Q C 2.360 178.351 176.000 -0.014 0.000 0.991 48 Q CA 1.926 57.726 55.803 -0.005 0.000 0.851 48 Q CB -0.247 28.485 28.738 -0.010 0.000 0.911 48 Q HN 0.393 nan 8.270 nan 0.000 0.418 49 K N 0.531 120.921 120.400 -0.018 0.000 2.032 49 K HA -0.211 4.109 4.320 0.000 0.000 0.209 49 K C 2.115 178.705 176.600 -0.017 0.000 1.048 49 K CA 1.233 57.509 56.287 -0.019 0.000 0.927 49 K CB -0.181 32.307 32.500 -0.020 0.000 0.712 49 K HN 0.129 nan 8.250 nan 0.000 0.441 50 L N 1.178 122.393 121.223 -0.013 0.000 2.093 50 L HA -0.063 4.277 4.340 0.000 0.000 0.208 50 L C 1.997 178.858 176.870 -0.014 0.000 1.085 50 L CA 1.400 56.234 54.840 -0.011 0.000 0.755 50 L CB -0.136 41.919 42.059 -0.006 0.000 0.904 50 L HN 0.197 nan 8.230 nan 0.000 0.435 51 I N -0.375 120.187 120.570 -0.013 0.000 2.617 51 I HA 0.008 4.178 4.170 0.000 0.000 0.256 51 I C 1.520 177.621 176.117 -0.028 0.000 1.167 51 I CA 0.896 62.185 61.300 -0.019 0.000 1.469 51 I CB -0.406 37.587 38.000 -0.012 0.000 1.098 51 I HN 0.529 nan 8.210 nan 0.000 0.436 52 G N 1.620 110.404 108.800 -0.026 0.000 2.176 52 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 52 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 52 G C 0.118 174.993 174.900 -0.041 0.000 1.024 52 G CA 0.079 45.160 45.100 -0.032 0.000 0.755 52 G HN 0.261 nan 8.290 nan 0.000 0.507 53 K N -0.522 119.854 120.400 -0.040 0.000 2.495 53 K HA 0.450 4.770 4.320 0.000 0.000 0.268 53 K C -0.631 175.942 176.600 -0.046 0.000 1.008 53 K CA -0.896 55.359 56.287 -0.053 0.000 0.882 53 K CB 1.771 34.236 32.500 -0.057 0.000 1.443 53 K HN 0.208 nan 8.250 nan 0.000 0.447 54 E N 2.073 122.236 120.200 -0.062 0.000 2.200 54 E HA 0.251 4.601 4.350 0.000 0.000 0.283 54 E C -0.836 175.731 176.600 -0.056 0.000 1.015 54 E CA -0.373 55.995 56.400 -0.052 0.000 0.819 54 E CB 0.623 30.285 29.700 -0.063 0.000 1.081 54 E HN 0.382 nan 8.360 nan 0.000 0.397 55 I N 5.144 125.702 120.570 -0.019 0.000 2.328 55 I HA 0.266 4.436 4.170 0.000 0.000 0.287 55 I C 0.556 176.680 176.117 0.011 0.000 1.012 55 I CA -0.494 60.809 61.300 0.004 0.000 1.195 55 I CB 1.107 39.157 38.000 0.084 0.000 1.350 55 I HN 0.263 nan 8.210 nan 0.000 0.464 56 R N 6.063 126.514 120.500 -0.081 0.000 2.242 56 R HA 0.365 4.705 4.340 0.000 0.000 0.334 56 R C -0.983 175.416 176.300 0.164 0.000 1.071 56 R CA -0.394 55.696 56.100 -0.017 0.000 0.922 56 R CB 0.782 30.973 30.300 -0.182 0.000 1.023 56 R HN 0.415 nan 8.270 nan 0.000 0.458 57 V N 7.223 127.258 119.914 0.202 0.000 2.432 57 V HA 0.168 4.288 4.120 0.000 0.000 0.271 57 V C 0.555 176.820 176.094 0.285 0.000 1.046 57 V CA -0.233 62.236 62.300 0.282 0.000 0.945 57 V CB 1.071 33.069 31.823 0.291 0.000 0.992 57 V HN 0.659 nan 8.190 nan 0.000 0.471 58 L N 4.614 126.039 121.223 0.337 0.000 2.360 58 L HA 0.560 4.900 4.340 0.000 0.000 0.271 58 L C 0.694 177.763 176.870 0.332 0.000 1.057 58 L CA -0.194 54.835 54.840 0.314 0.000 0.803 58 L CB 2.014 44.280 42.059 0.346 0.000 1.207 58 L HN 0.775 nan 8.230 nan 0.000 0.445 59 S N 1.083 116.917 115.700 0.222 0.000 2.713 59 S HA 0.314 4.784 4.470 0.000 0.000 0.283 59 S C 0.855 175.449 174.600 -0.010 0.000 1.161 59 S CA -0.737 57.543 58.200 0.133 0.000 0.999 59 S CB 1.738 64.967 63.200 0.049 0.000 1.039 59 S HN 0.710 nan 8.310 nan 0.000 0.548 60 R N 0.420 120.633 120.500 -0.478 0.000 2.105 60 R HA -0.158 4.182 4.340 0.000 0.000 0.239 60 R C 2.112 178.297 176.300 -0.191 0.000 1.135 60 R CA 1.930 57.595 56.100 -0.724 0.000 0.967 60 R CB -0.446 29.276 30.300 -0.963 0.000 0.861 60 R HN 0.925 nan 8.270 nan 0.000 0.442 61 E N 0.061 120.185 120.200 -0.127 0.000 2.072 61 E HA -0.186 4.164 4.350 0.000 0.000 0.191 61 E C 1.221 177.820 176.600 -0.002 0.000 0.985 61 E CA 1.447 57.816 56.400 -0.051 0.000 0.801 61 E CB 0.027 29.701 29.700 -0.044 0.000 0.750 61 E HN 0.338 nan 8.360 nan 0.000 0.452 62 D N 0.187 120.600 120.400 0.021 0.000 2.106 62 D HA -0.178 4.462 4.640 0.000 0.000 0.191 62 D C 2.041 178.375 176.300 0.057 0.000 0.997 62 D CA 1.374 55.395 54.000 0.036 0.000 0.834 62 D CB -0.353 40.489 40.800 0.069 0.000 0.956 62 D HN 0.110 nan 8.370 nan 0.000 0.448 63 V N 0.859 120.855 119.914 0.137 0.000 2.216 63 V HA -0.223 3.897 4.120 0.000 0.000 0.243 63 V C 2.407 178.602 176.094 0.169 0.000 1.044 63 V CA 1.824 64.265 62.300 0.234 0.000 0.995 63 V CB -0.550 31.506 31.823 0.388 0.000 0.633 63 V HN 0.145 nan 8.190 nan 0.000 0.446 64 E N -0.551 119.720 120.200 0.118 0.000 2.160 64 E HA -0.176 4.174 4.350 0.000 0.000 0.195 64 E C 2.042 178.664 176.600 0.036 0.000 0.991 64 E CA 1.260 57.699 56.400 0.064 0.000 0.810 64 E CB -0.027 29.694 29.700 0.035 0.000 0.742 64 E HN 0.511 nan 8.360 nan 0.000 0.466 65 L N -1.046 120.194 121.223 0.028 0.000 2.500 65 L HA 0.121 4.461 4.340 0.000 0.000 0.219 65 L C 0.784 177.661 176.870 0.012 0.000 1.057 65 L CA 0.451 55.298 54.840 0.011 0.000 0.854 65 L CB 0.260 42.317 42.059 -0.004 0.000 1.078 65 L HN -0.036 nan 8.230 nan 0.000 0.480 66 N N -1.154 117.554 118.700 0.013 0.000 2.291 66 N HA 0.082 4.822 4.740 0.000 0.000 0.244 66 N C 0.897 176.371 175.510 -0.060 0.000 1.216 66 N CA -0.203 52.834 53.050 -0.023 0.000 0.879 66 N CB 0.454 38.915 38.487 -0.044 0.000 1.167 66 N HN 0.013 nan 8.380 nan 0.000 0.515 67 F N 2.924 122.779 119.950 -0.159 0.000 2.065 67 F HA -0.244 4.283 4.527 0.000 0.000 0.298 67 F C 2.583 178.234 175.800 -0.248 0.000 1.112 67 F CA 1.690 59.537 58.000 -0.255 0.000 1.212 67 F CB 0.183 39.035 39.000 -0.247 0.000 0.975 67 F HN 0.185 nan 8.300 nan 0.000 0.476 68 E N -0.206 120.014 120.200 0.033 0.000 2.333 68 E HA -0.218 4.132 4.350 0.000 0.000 0.198 68 E C 1.165 177.691 176.600 -0.124 0.000 1.007 68 E CA 1.654 58.032 56.400 -0.036 0.000 0.845 68 E CB -0.971 28.740 29.700 0.018 0.000 0.766 68 E HN 0.605 nan 8.360 nan 0.000 0.507 69 N N -0.029 118.585 118.700 -0.143 0.000 2.415 69 N HA 0.205 4.945 4.740 0.000 0.000 0.174 69 N C 1.784 177.179 175.510 -0.191 0.000 1.048 69 N CA 0.225 53.194 53.050 -0.134 0.000 0.895 69 N CB 0.394 38.828 38.487 -0.088 0.000 1.036 69 N HN 0.104 nan 8.380 nan 0.000 0.449 70 I N -0.529 119.861 120.570 -0.300 0.000 2.729 70 I HA -0.004 4.166 4.170 0.000 0.000 0.256 70 I C 1.484 177.249 176.117 -0.587 0.000 1.115 70 I CA 0.588 61.675 61.300 -0.355 0.000 1.446 70 I CB 0.190 37.974 38.000 -0.359 0.000 1.176 70 I HN -0.063 nan 8.210 nan 0.000 0.446 71 V N 0.847 120.198 119.914 -0.938 0.000 2.490 71 V HA -0.030 4.090 4.120 0.000 0.000 0.238 71 V C 2.262 177.977 176.094 -0.632 0.000 1.056 71 V CA 0.701 62.299 62.300 -1.170 0.000 1.075 71 V CB -0.352 30.325 31.823 -1.911 0.000 0.746 71 V HN 0.245 nan 8.190 nan 0.000 0.479 72 L N 0.404 121.323 121.223 -0.507 0.000 2.081 72 L HA -0.158 4.182 4.340 0.000 0.000 0.212 72 L C -0.067 176.698 176.870 -0.176 0.000 1.080 72 L CA 1.798 56.497 54.840 -0.235 0.000 0.754 72 L CB -2.225 39.771 42.059 -0.104 0.000 0.893 72 L HN 0.341 nan 8.230 nan 0.000 0.433 73 P HA -0.227 nan 4.420 nan 0.000 0.215 73 P C 1.929 179.154 177.300 -0.126 0.000 1.163 73 P CA 1.554 64.574 63.100 -0.134 0.000 0.894 73 P CB -0.012 31.607 31.700 -0.136 0.000 0.791 74 L N -1.694 119.427 121.223 -0.170 0.000 2.450 74 L HA -0.119 4.221 4.340 0.000 0.000 0.224 74 L C 2.158 178.984 176.870 -0.073 0.000 1.149 74 L CA 0.869 55.600 54.840 -0.181 0.000 0.816 74 L CB -0.763 41.092 42.059 -0.340 0.000 0.932 74 L HN -0.024 nan 8.230 nan 0.000 0.449 75 A N -0.900 121.880 122.820 -0.067 0.000 2.167 75 A HA -0.064 4.256 4.320 0.000 0.000 0.214 75 A C 2.127 179.708 177.584 -0.005 0.000 1.151 75 A CA 0.725 52.750 52.037 -0.021 0.000 0.735 75 A CB -0.076 18.897 19.000 -0.046 0.000 0.802 75 A HN 0.129 nan 8.150 nan 0.000 0.467 76 K N 0.153 120.544 120.400 -0.015 0.000 2.186 76 K HA 0.043 4.363 4.320 0.000 0.000 0.202 76 K C 0.893 177.501 176.600 0.014 0.000 1.052 76 K CA 0.819 57.104 56.287 -0.003 0.000 0.965 76 K CB 0.093 32.585 32.500 -0.013 0.000 0.746 76 K HN 0.515 nan 8.250 nan 0.000 0.457 77 E N 0.512 120.725 120.200 0.022 0.000 2.526 77 E HA 0.141 4.491 4.350 0.000 0.000 0.208 77 E C -0.135 176.510 176.600 0.077 0.000 0.997 77 E CA 0.006 56.431 56.400 0.041 0.000 0.961 77 E CB 0.631 30.353 29.700 0.037 0.000 1.030 77 E HN 0.275 nan 8.360 nan 0.000 0.483 78 N N 0.609 119.366 118.700 0.094 0.000 2.732 78 N HA 0.192 4.933 4.740 0.000 0.000 0.259 78 N C -1.277 174.314 175.510 0.136 0.000 1.402 78 N CA -0.622 52.517 53.050 0.149 0.000 0.829 78 N CB 1.549 40.219 38.487 0.305 0.000 1.495 78 N HN -0.170 nan 8.380 nan 0.000 0.511 79 D N 1.264 121.757 120.400 0.156 0.000 2.274 79 D HA 0.382 5.022 4.640 0.000 0.000 0.239 79 D C -0.555 175.880 176.300 0.225 0.000 1.104 79 D CA -0.031 54.071 54.000 0.170 0.000 0.840 79 D CB 1.926 42.841 40.800 0.193 0.000 1.100 79 D HN 0.073 nan 8.370 nan 0.000 0.477 80 V N 1.296 121.340 119.914 0.217 0.000 2.628 80 V HA 0.765 4.885 4.120 0.000 0.000 0.306 80 V C 0.044 176.303 176.094 0.275 0.000 1.045 80 V CA -0.856 61.599 62.300 0.258 0.000 0.905 80 V CB 1.848 33.799 31.823 0.213 0.000 0.997 80 V HN 0.652 nan 8.190 nan 0.000 0.436 81 A N 3.641 126.632 122.820 0.284 0.000 2.350 81 A HA 0.868 5.188 4.320 0.000 0.000 0.324 81 A C -1.382 176.378 177.584 0.294 0.000 1.118 81 A CA -0.402 51.788 52.037 0.256 0.000 0.783 81 A CB 1.232 20.329 19.000 0.162 0.000 1.236 81 A HN 0.767 nan 8.150 nan 0.000 0.457 82 F N 3.676 123.629 119.950 0.006 0.000 2.434 82 F HA 0.590 5.117 4.527 0.000 0.000 0.355 82 F C -0.941 174.851 175.800 -0.014 0.000 1.115 82 F CA -1.345 56.646 58.000 -0.016 0.000 1.010 82 F CB 0.747 39.649 39.000 -0.163 0.000 1.234 82 F HN 0.469 nan 8.300 nan 0.000 0.439 83 L N 5.089 126.096 121.223 -0.359 0.000 2.357 83 L HA 0.760 5.100 4.340 0.000 0.000 0.273 83 L C 0.262 176.682 176.870 -0.751 0.000 1.080 83 L CA -0.633 53.958 54.840 -0.414 0.000 0.803 83 L CB 1.575 43.513 42.059 -0.202 0.000 1.174 83 L HN 0.697 nan 8.230 nan 0.000 0.443 84 T N -0.625 113.615 114.554 -0.523 0.000 2.843 84 T HA 0.577 4.927 4.350 0.000 0.000 0.302 84 T C -2.971 171.578 174.700 -0.251 0.000 1.232 84 T CA -1.945 59.852 62.100 -0.505 0.000 1.009 84 T CB 2.287 70.935 68.868 -0.366 0.000 1.254 84 T HN 0.200 nan 8.240 nan 0.000 0.504 85 P HA 0.453 nan 4.420 nan 0.000 0.272 85 P C 1.240 178.539 177.300 -0.002 0.000 1.240 85 P CA 1.196 64.288 63.100 -0.014 0.000 0.791 85 P CB 0.026 31.751 31.700 0.040 0.000 0.978 86 G N 1.337 110.162 108.800 0.043 0.000 2.627 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.312 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.312 86 G C -0.447 174.483 174.900 0.050 0.000 1.299 86 G CA 0.351 45.486 45.100 0.058 0.000 0.989 86 G HN 0.702 nan 8.290 nan 0.000 0.547 87 D N 1.618 122.055 120.400 0.062 0.000 2.232 87 D HA 0.396 5.037 4.640 0.000 0.000 0.242 87 D C -0.417 175.913 176.300 0.049 0.000 1.093 87 D CA -1.470 52.577 54.000 0.079 0.000 0.845 87 D CB 1.651 42.527 40.800 0.126 0.000 1.124 87 D HN 0.075 nan 8.370 nan 0.000 0.467 88 P HA -0.147 nan 4.420 nan 0.000 0.217 88 P C 1.228 178.589 177.300 0.101 0.000 1.151 88 P CA 1.100 64.262 63.100 0.104 0.000 0.849 88 P CB 0.335 32.118 31.700 0.139 0.000 0.787 89 L N -1.672 119.563 121.223 0.019 0.000 2.667 89 L HA 0.186 4.526 4.340 0.000 0.000 0.232 89 L C 0.606 177.428 176.870 -0.080 0.000 1.138 89 L CA -0.270 54.545 54.840 -0.042 0.000 0.921 89 L CB 0.371 42.389 42.059 -0.067 0.000 1.180 89 L HN -0.270 nan 8.230 nan 0.000 0.487 90 V N 1.133 121.003 119.914 -0.074 0.000 2.394 90 V HA 0.474 4.594 4.120 0.000 0.000 0.282 90 V C 1.027 176.992 176.094 -0.216 0.000 1.031 90 V CA -0.211 62.010 62.300 -0.132 0.000 0.881 90 V CB 1.198 32.982 31.823 -0.066 0.000 0.982 90 V HN 0.380 nan 8.190 nan 0.000 0.451 91 A N 3.741 126.377 122.820 -0.306 0.000 2.748 91 A HA -0.166 4.154 4.320 0.000 0.000 0.297 91 A C 0.697 178.057 177.584 -0.373 0.000 1.508 91 A CA 1.398 53.161 52.037 -0.457 0.000 0.799 91 A CB -2.055 16.392 19.000 -0.922 0.000 1.011 91 A HN 1.361 nan 8.150 nan 0.000 0.500 92 T N -4.632 109.737 114.554 -0.307 0.000 2.858 92 T HA 0.719 5.069 4.350 0.000 0.000 0.285 92 T C 0.668 175.196 174.700 -0.286 0.000 1.052 92 T CA 0.378 62.252 62.100 -0.376 0.000 1.009 92 T CB 1.630 70.112 68.868 -0.642 0.000 1.241 92 T HN 1.348 nan 8.240 nan 0.000 0.542 93 T N -2.044 112.337 114.554 -0.287 0.000 3.176 93 T HA 0.188 4.538 4.350 0.000 0.000 0.263 93 T C 0.869 175.536 174.700 -0.054 0.000 1.021 93 T CA -0.242 61.776 62.100 -0.137 0.000 0.905 93 T CB -0.571 68.254 68.868 -0.071 0.000 1.057 93 T HN 0.653 nan 8.240 nan 0.000 0.558 94 H N 1.668 120.691 119.070 -0.079 0.000 2.456 94 H HA 0.251 4.807 4.556 0.000 0.000 0.296 94 H C 2.476 177.652 175.328 -0.254 0.000 1.079 94 H CA 0.871 56.856 56.048 -0.104 0.000 1.322 94 H CB -0.631 29.137 29.762 0.011 0.000 1.388 94 H HN 0.611 nan 8.280 nan 0.000 0.538 95 A N 0.934 123.680 122.820 -0.124 0.000 2.019 95 A HA -0.176 4.144 4.320 0.000 0.000 0.219 95 A C 2.328 179.791 177.584 -0.202 0.000 1.164 95 A CA 1.498 53.402 52.037 -0.222 0.000 0.644 95 A CB -0.267 18.636 19.000 -0.162 0.000 0.805 95 A HN 0.385 nan 8.150 nan 0.000 0.449 96 E N 0.310 120.426 120.200 -0.140 0.000 2.204 96 E HA -0.135 4.215 4.350 0.000 0.000 0.194 96 E C 1.740 178.248 176.600 -0.153 0.000 0.989 96 E CA 0.791 57.119 56.400 -0.120 0.000 0.824 96 E CB -0.198 29.452 29.700 -0.084 0.000 0.756 96 E HN 0.702 nan 8.360 nan 0.000 0.477 97 L N 0.105 121.194 121.223 -0.222 0.000 2.275 97 L HA -0.103 4.237 4.340 0.000 0.000 0.215 97 L C 2.695 179.468 176.870 -0.161 0.000 1.119 97 L CA 0.701 55.344 54.840 -0.329 0.000 0.790 97 L CB -0.301 41.372 42.059 -0.644 0.000 0.919 97 L HN 0.010 nan 8.230 nan 0.000 0.443 98 R N 0.194 120.578 120.500 -0.193 0.000 2.092 98 R HA -0.082 4.258 4.340 0.000 0.000 0.231 98 R C 2.263 178.530 176.300 -0.055 0.000 1.119 98 R CA 1.173 57.210 56.100 -0.105 0.000 0.970 98 R CB -0.302 29.856 30.300 -0.236 0.000 0.864 98 R HN 0.355 nan 8.270 nan 0.000 0.440 99 I N 0.593 121.114 120.570 -0.081 0.000 2.226 99 I HA -0.294 3.876 4.170 0.000 0.000 0.245 99 I C 2.467 178.565 176.117 -0.032 0.000 1.100 99 I CA 1.412 62.679 61.300 -0.055 0.000 1.374 99 I CB -0.269 37.695 38.000 -0.060 0.000 1.057 99 I HN 0.142 nan 8.210 nan 0.000 0.413 100 R N 0.806 121.288 120.500 -0.031 0.000 2.083 100 R HA -0.164 4.176 4.340 0.000 0.000 0.237 100 R C 2.493 178.811 176.300 0.029 0.000 1.137 100 R CA 1.607 57.707 56.100 0.000 0.000 0.951 100 R CB -0.594 29.712 30.300 0.009 0.000 0.851 100 R HN 0.375 nan 8.270 nan 0.000 0.434 101 A N 1.678 124.533 122.820 0.057 0.000 1.883 101 A HA -0.263 4.057 4.320 0.000 0.000 0.217 101 A C 2.123 179.722 177.584 0.025 0.000 1.186 101 A CA 1.852 53.932 52.037 0.072 0.000 0.624 101 A CB -0.434 18.646 19.000 0.133 0.000 0.822 101 A HN 0.260 nan 8.150 nan 0.000 0.444 102 K N -0.372 120.032 120.400 0.007 0.000 2.009 102 K HA -0.137 4.183 4.320 0.000 0.000 0.210 102 K C 2.123 178.716 176.600 -0.011 0.000 1.049 102 K CA 1.650 57.929 56.287 -0.013 0.000 0.929 102 K CB -0.234 32.250 32.500 -0.027 0.000 0.714 102 K HN 0.374 nan 8.250 nan 0.000 0.440 103 R N -0.484 120.009 120.500 -0.011 0.000 2.303 103 R HA -0.073 4.267 4.340 0.000 0.000 0.225 103 R C 1.376 177.671 176.300 -0.008 0.000 1.114 103 R CA 0.927 57.020 56.100 -0.011 0.000 1.007 103 R CB -0.085 30.207 30.300 -0.012 0.000 0.861 103 R HN 0.268 nan 8.270 nan 0.000 0.471 104 A N -0.275 122.542 122.820 -0.004 0.000 2.423 104 A HA 0.305 4.625 4.320 0.000 0.000 0.246 104 A C 1.085 178.664 177.584 -0.009 0.000 1.278 104 A CA 0.356 52.389 52.037 -0.007 0.000 0.903 104 A CB 0.252 19.249 19.000 -0.006 0.000 0.997 104 A HN 0.318 nan 8.150 nan 0.000 0.510 105 G N -0.660 108.136 108.800 -0.008 0.000 2.249 105 G HA2 -0.170 3.790 3.960 0.000 0.000 0.273 105 G HA3 -0.170 3.790 3.960 0.000 0.000 0.273 105 G C -0.042 174.854 174.900 -0.007 0.000 1.036 105 G CA 0.388 45.483 45.100 -0.009 0.000 0.824 105 G HN 0.901 nan 8.290 nan 0.000 0.504 106 V N 0.741 120.653 119.914 -0.004 0.000 2.357 106 V HA 0.381 4.501 4.120 0.000 0.000 0.284 106 V C 0.394 176.485 176.094 -0.005 0.000 1.018 106 V CA -1.238 61.062 62.300 -0.001 0.000 0.841 106 V CB 1.703 33.526 31.823 -0.001 0.000 0.991 106 V HN 0.331 nan 8.190 nan 0.000 0.437 107 E N 2.913 123.106 120.200 -0.011 0.000 2.373 107 E HA 0.350 4.700 4.350 0.000 0.000 0.267 107 E C 0.077 176.637 176.600 -0.066 0.000 1.032 107 E CA 0.067 56.430 56.400 -0.063 0.000 0.889 107 E CB 1.657 31.330 29.700 -0.045 0.000 0.984 107 E HN 0.812 nan 8.360 nan 0.000 0.425 108 S N 2.089 117.691 115.700 -0.163 0.000 2.542 108 S HA 0.674 5.144 4.470 0.000 0.000 0.293 108 S C -1.026 173.425 174.600 -0.248 0.000 1.089 108 S CA -0.835 57.352 58.200 -0.021 0.000 0.961 108 S CB 0.870 64.232 63.200 0.271 0.000 1.062 108 S HN 0.347 nan 8.310 nan 0.000 0.483 109 Y N -0.050 120.297 120.300 0.078 0.000 2.499 109 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 109 Y C -0.457 175.601 175.900 0.263 0.000 0.987 109 Y CA -1.135 57.045 58.100 0.133 0.000 1.044 109 Y CB 2.074 40.610 38.460 0.125 0.000 1.245 109 Y HN 0.589 nan 8.280 nan 0.000 0.461 110 V N 4.728 124.803 119.914 0.269 0.000 2.384 110 V HA 0.388 4.508 4.120 0.000 0.000 0.287 110 V C -0.615 175.463 176.094 -0.027 0.000 1.020 110 V CA -0.726 61.637 62.300 0.105 0.000 0.850 110 V CB 1.398 33.141 31.823 -0.133 0.000 0.987 110 V HN 0.481 nan 8.190 nan 0.000 0.436 111 I N 4.819 125.395 120.570 0.010 0.000 2.328 111 I HA 0.392 4.562 4.170 0.000 0.000 0.287 111 I C 0.538 176.606 176.117 -0.082 0.000 1.012 111 I CA -0.437 60.852 61.300 -0.018 0.000 1.195 111 I CB 0.645 38.673 38.000 0.047 0.000 1.350 111 I HN 0.591 nan 8.210 nan 0.000 0.464 112 H N 4.409 123.531 119.070 0.087 0.000 2.671 112 H HA 0.600 5.156 4.556 0.000 0.000 0.372 112 H C 0.075 175.435 175.328 0.053 0.000 1.227 112 H CA -0.152 55.935 56.048 0.065 0.000 1.426 112 H CB 1.470 31.265 29.762 0.054 0.000 1.480 112 H HN 0.718 nan 8.280 nan 0.000 0.611 113 A N 1.711 124.642 122.820 0.186 0.000 2.594 113 A HA 0.418 4.738 4.320 0.000 0.000 0.291 113 A C -2.665 174.982 177.584 0.106 0.000 1.105 113 A CA -1.649 50.456 52.037 0.114 0.000 0.694 113 A CB 1.130 20.178 19.000 0.080 0.000 1.291 113 A HN 0.423 nan 8.150 nan 0.000 0.410 114 P HA 0.161 nan 4.420 nan 0.000 0.262 114 P C -0.174 177.175 177.300 0.082 0.000 1.199 114 P CA 0.600 63.743 63.100 0.072 0.000 0.763 114 P CB 0.901 32.636 31.700 0.059 0.000 0.790 115 S N 2.626 118.380 115.700 0.089 0.000 2.608 115 S HA 0.286 4.756 4.470 0.000 0.000 0.291 115 S C 1.126 175.794 174.600 0.114 0.000 1.146 115 S CA -0.777 57.492 58.200 0.114 0.000 1.043 115 S CB 0.581 63.865 63.200 0.140 0.000 1.037 115 S HN 0.319 nan 8.310 nan 0.000 0.520 116 I N 4.095 124.750 120.570 0.142 0.000 2.756 116 I HA 0.009 4.179 4.170 0.000 0.000 0.262 116 I C 1.445 177.612 176.117 0.084 0.000 1.225 116 I CA 1.381 62.747 61.300 0.109 0.000 1.472 116 I CB -0.539 37.551 38.000 0.150 0.000 1.094 116 I HN 0.870 nan 8.210 nan 0.000 0.454 117 Y N 0.695 121.008 120.300 0.021 0.000 2.293 117 Y HA -0.191 4.360 4.550 0.000 0.000 0.291 117 Y C 2.603 178.413 175.900 -0.151 0.000 1.137 117 Y CA 1.640 59.712 58.100 -0.048 0.000 1.202 117 Y CB -0.202 38.287 38.460 0.049 0.000 0.990 117 Y HN 0.409 nan 8.280 nan 0.000 0.537 118 S N -1.528 114.139 115.700 -0.055 0.000 2.512 118 S HA 0.259 4.729 4.470 0.000 0.000 0.216 118 S C 1.948 176.459 174.600 -0.148 0.000 1.006 118 S CA 0.124 58.234 58.200 -0.149 0.000 0.915 118 S CB -0.210 62.967 63.200 -0.038 0.000 0.824 118 S HN 0.309 nan 8.310 nan 0.000 0.497 119 A N 2.319 125.079 122.820 -0.099 0.000 2.067 119 A HA 0.094 4.414 4.320 0.000 0.000 0.219 119 A C 2.290 179.792 177.584 -0.137 0.000 1.158 119 A CA 1.328 53.315 52.037 -0.084 0.000 0.661 119 A CB -1.158 17.820 19.000 -0.037 0.000 0.801 119 A HN 1.103 nan 8.150 nan 0.000 0.452 120 V N -1.852 117.922 119.914 -0.233 0.000 2.828 120 V HA -0.129 3.991 4.120 0.000 0.000 0.260 120 V C 2.152 178.117 176.094 -0.216 0.000 1.101 120 V CA 1.774 63.912 62.300 -0.270 0.000 1.123 120 V CB -1.866 29.625 31.823 -0.554 0.000 0.704 120 V HN 0.392 nan 8.190 nan 0.000 0.493 121 G N 0.318 108.994 108.800 -0.206 0.000 2.475 121 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 121 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 121 G C 1.510 176.310 174.900 -0.168 0.000 1.125 121 G CA 1.046 46.052 45.100 -0.158 0.000 0.755 121 G HN 0.598 nan 8.290 nan 0.000 0.565 122 I N 1.935 122.435 120.570 -0.118 0.000 3.083 122 I HA -0.103 4.067 4.170 0.000 0.000 0.273 122 I C 2.584 178.667 176.117 -0.056 0.000 1.297 122 I CA 1.523 62.787 61.300 -0.060 0.000 1.452 122 I CB 0.027 38.021 38.000 -0.011 0.000 1.078 122 I HN 0.306 nan 8.210 nan 0.000 0.484 123 T N -3.007 111.466 114.554 -0.136 0.000 3.100 123 T HA 0.218 4.568 4.350 0.000 0.000 0.253 123 T C 1.530 176.033 174.700 -0.329 0.000 1.118 123 T CA 0.492 62.535 62.100 -0.094 0.000 1.058 123 T CB 0.356 69.176 68.868 -0.079 0.000 0.953 123 T HN 0.492 nan 8.240 nan 0.000 0.515 124 G N 1.240 109.586 108.800 -0.758 0.000 2.199 124 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 124 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 124 G C -0.036 174.577 174.900 -0.479 0.000 0.982 124 G CA 0.044 44.478 45.100 -1.109 0.000 0.632 124 G HN 0.611 nan 8.290 nan 0.000 0.529 125 L N 2.285 123.322 121.223 -0.310 0.000 2.319 125 L HA 0.383 4.723 4.340 0.000 0.000 0.280 125 L C 0.649 177.517 176.870 -0.004 0.000 1.099 125 L CA -1.245 53.440 54.840 -0.257 0.000 0.828 125 L CB 0.521 42.383 42.059 -0.327 0.000 1.150 125 L HN 0.110 nan 8.230 nan 0.000 0.442 126 H N 3.972 123.026 119.070 -0.026 0.000 3.107 126 H HA -0.062 4.494 4.556 0.000 0.000 0.301 126 H C 0.969 176.312 175.328 0.024 0.000 0.981 126 H CA 0.303 56.305 56.048 -0.076 0.000 1.443 126 H CB 0.844 30.407 29.762 -0.331 0.000 1.479 126 H HN 0.615 nan 8.280 nan 0.000 0.564 127 I N 4.010 124.684 120.570 0.174 0.000 2.454 127 I HA -0.308 3.862 4.170 0.000 0.000 0.254 127 I C 1.777 177.992 176.117 0.164 0.000 1.156 127 I CA 0.985 62.341 61.300 0.093 0.000 1.433 127 I CB -0.032 37.910 38.000 -0.096 0.000 1.082 127 I HN 0.642 nan 8.210 nan 0.000 0.432 128 Y N 0.022 120.402 120.300 0.133 0.000 2.439 128 Y HA 0.028 4.579 4.550 0.000 0.000 0.292 128 Y C 1.847 177.817 175.900 0.117 0.000 1.130 128 Y CA 0.597 58.754 58.100 0.094 0.000 1.254 128 Y CB -0.817 37.662 38.460 0.031 0.000 1.000 128 Y HN -0.052 nan 8.280 nan 0.000 0.554 129 K N 0.131 120.233 120.400 -0.496 0.000 2.444 129 K HA 0.094 4.414 4.320 0.000 0.000 0.193 129 K C -0.768 175.644 176.600 -0.313 0.000 1.024 129 K CA -0.203 55.799 56.287 -0.476 0.000 1.077 129 K CB -0.107 31.951 32.500 -0.738 0.000 0.833 129 K HN 0.120 nan 8.250 nan 0.000 0.517 130 F N 0.828 120.687 119.950 -0.151 0.000 2.443 130 F HA 0.174 4.701 4.527 0.000 0.000 0.353 130 F C 1.447 177.227 175.800 -0.033 0.000 1.101 130 F CA -0.234 57.727 58.000 -0.065 0.000 1.226 130 F CB 0.902 39.853 39.000 -0.081 0.000 1.140 130 F HN -0.024 nan 8.300 nan 0.000 0.557 131 G N 2.524 111.378 108.800 0.092 0.000 2.773 131 G HA2 0.206 4.166 3.960 0.000 0.000 0.186 131 G HA3 0.206 4.166 3.960 0.000 0.000 0.186 131 G C -0.704 174.290 174.900 0.156 0.000 1.411 131 G CA -0.811 44.344 45.100 0.092 0.000 1.054 131 G HN 0.547 nan 8.290 nan 0.000 0.579 132 K N -0.052 120.421 120.400 0.122 0.000 2.489 132 K HA 0.216 4.536 4.320 0.000 0.000 0.278 132 K C -0.032 176.674 176.600 0.176 0.000 1.000 132 K CA 0.054 56.427 56.287 0.144 0.000 1.012 132 K CB 0.153 32.716 32.500 0.105 0.000 0.903 132 K HN 0.301 nan 8.250 nan 0.000 0.485 133 S N 1.038 116.874 115.700 0.228 0.000 2.730 133 S HA 0.816 5.286 4.470 0.000 0.000 0.284 133 S C -0.894 173.857 174.600 0.252 0.000 1.153 133 S CA -0.592 57.761 58.200 0.255 0.000 0.995 133 S CB 1.735 65.170 63.200 0.392 0.000 1.058 133 S HN 0.806 nan 8.310 nan 0.000 0.552 134 A N 0.436 123.420 122.820 0.273 0.000 2.586 134 A HA 0.740 5.060 4.320 0.000 0.000 0.290 134 A C -1.151 176.616 177.584 0.305 0.000 1.086 134 A CA -0.758 51.442 52.037 0.272 0.000 0.665 134 A CB 1.075 20.216 19.000 0.236 0.000 1.279 134 A HN 0.575 nan 8.150 nan 0.000 0.423 135 T N 0.832 115.522 114.554 0.227 0.000 2.807 135 T HA 0.526 4.876 4.350 0.000 0.000 0.279 135 T C -0.674 173.975 174.700 -0.084 0.000 0.993 135 T CA -0.360 61.820 62.100 0.134 0.000 0.970 135 T CB 1.413 70.350 68.868 0.115 0.000 0.950 135 T HN 0.659 nan 8.240 nan 0.000 0.441 136 V N 3.207 122.939 119.914 -0.303 0.000 2.372 136 V HA 0.550 4.670 4.120 0.000 0.000 0.261 136 V C 0.584 176.416 176.094 -0.437 0.000 1.055 136 V CA -0.607 61.246 62.300 -0.744 0.000 0.930 136 V CB 0.079 31.482 31.823 -0.699 0.000 1.031 136 V HN 1.073 nan 8.190 nan 0.000 0.479 137 A N 5.073 127.729 122.820 -0.273 0.000 2.303 137 A HA 0.737 5.057 4.320 0.000 0.000 0.317 137 A C -0.727 176.791 177.584 -0.110 0.000 1.149 137 A CA -0.486 51.481 52.037 -0.118 0.000 0.822 137 A CB 0.385 19.427 19.000 0.070 0.000 1.131 137 A HN 0.636 nan 8.150 nan 0.000 0.493 138 Y N 1.480 121.747 120.300 -0.056 0.000 2.411 138 Y HA 0.296 4.846 4.550 0.000 0.000 0.333 138 Y C -1.819 174.024 175.900 -0.094 0.000 1.186 138 Y CA -1.145 56.899 58.100 -0.093 0.000 1.381 138 Y CB 0.012 38.437 38.460 -0.057 0.000 1.273 138 Y HN 0.444 nan 8.280 nan 0.000 0.546 139 P HA 0.079 nan 4.420 nan 0.000 0.276 139 P C -0.600 176.743 177.300 0.071 0.000 1.230 139 P CA -0.112 62.928 63.100 -0.100 0.000 0.776 139 P CB 0.683 32.138 31.700 -0.407 0.000 0.888 140 E N 2.707 123.022 120.200 0.192 0.000 2.102 140 E HA 0.421 4.771 4.350 0.000 0.000 0.263 140 E C 0.957 177.662 176.600 0.175 0.000 0.894 140 E CA 0.052 56.540 56.400 0.147 0.000 0.746 140 E CB 1.138 30.911 29.700 0.123 0.000 1.129 140 E HN 0.671 nan 8.360 nan 0.000 0.416 141 G N 5.105 113.973 108.800 0.112 0.000 2.583 141 G HA2 -0.407 3.553 3.960 0.000 0.000 0.292 141 G HA3 -0.407 3.553 3.960 0.000 0.000 0.292 141 G C 0.863 175.860 174.900 0.162 0.000 1.203 141 G CA 0.442 45.611 45.100 0.116 0.000 0.987 141 G HN 0.666 nan 8.290 nan 0.000 0.554 142 N N -0.034 118.774 118.700 0.179 0.000 2.521 142 N HA 0.016 4.756 4.740 0.000 0.000 0.188 142 N C 0.452 176.113 175.510 0.251 0.000 1.146 142 N CA 0.186 53.346 53.050 0.184 0.000 0.893 142 N CB 0.173 38.751 38.487 0.153 0.000 0.975 142 N HN 0.477 nan 8.380 nan 0.000 0.451 143 W N 1.081 122.435 121.300 0.090 0.000 2.331 143 W HA 0.264 4.924 4.660 0.000 0.000 0.306 143 W C -1.531 175.075 176.519 0.145 0.000 1.162 143 W CA -0.434 56.974 57.345 0.104 0.000 1.232 143 W CB 0.351 29.848 29.460 0.062 0.000 1.235 143 W HN -0.133 nan 8.180 nan 0.000 0.479 144 F N 9.174 128.802 119.950 -0.537 0.000 2.434 144 F HA 0.369 4.896 4.527 0.000 0.000 0.367 144 F C -1.930 173.581 175.800 -0.481 0.000 1.093 144 F CA -2.788 55.013 58.000 -0.333 0.000 1.085 144 F CB 0.600 39.479 39.000 -0.201 0.000 1.322 144 F HN 0.122 nan 8.300 nan 0.000 0.452 145 P HA 0.180 nan 4.420 nan 0.000 0.266 145 P C 0.234 177.591 177.300 0.094 0.000 1.195 145 P CA 0.295 63.405 63.100 0.017 0.000 0.768 145 P CB 0.771 32.632 31.700 0.267 0.000 0.838 146 T N -3.473 111.008 114.554 -0.122 0.000 3.186 146 T HA 0.024 4.374 4.350 0.000 0.000 0.292 146 T C 1.454 175.886 174.700 -0.446 0.000 0.915 146 T CA 0.422 62.261 62.100 -0.434 0.000 0.902 146 T CB -0.674 68.017 68.868 -0.294 0.000 1.192 146 T HN 0.292 nan 8.240 nan 0.000 0.563 147 S N 2.027 117.626 115.700 -0.168 0.000 2.400 147 S HA -0.221 4.249 4.470 0.000 0.000 0.232 147 S C 1.999 176.606 174.600 0.011 0.000 1.025 147 S CA 1.440 59.625 58.200 -0.025 0.000 0.993 147 S CB -0.999 62.252 63.200 0.084 0.000 0.808 147 S HN 0.807 nan 8.310 nan 0.000 0.478 148 Y N -0.695 119.674 120.300 0.116 0.000 2.403 148 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 148 Y C 2.189 178.154 175.900 0.108 0.000 1.143 148 Y CA 0.665 58.825 58.100 0.099 0.000 1.257 148 Y CB -1.209 37.296 38.460 0.075 0.000 0.984 148 Y HN 0.350 nan 8.280 nan 0.000 0.550 149 Y N 2.067 122.190 120.300 -0.295 0.000 2.133 149 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 149 Y C 1.927 177.802 175.900 -0.042 0.000 1.134 149 Y CA 1.989 59.997 58.100 -0.154 0.000 1.133 149 Y CB -0.446 37.854 38.460 -0.266 0.000 0.987 149 Y HN 0.119 nan 8.280 nan 0.000 0.502 150 D N -0.544 119.903 120.400 0.078 0.000 2.178 150 D HA -0.168 4.472 4.640 0.000 0.000 0.201 150 D C 2.364 178.660 176.300 -0.007 0.000 0.980 150 D CA 1.491 55.505 54.000 0.023 0.000 0.842 150 D CB -0.368 40.467 40.800 0.059 0.000 0.948 150 D HN 0.328 nan 8.370 nan 0.000 0.472 151 V N 1.515 121.449 119.914 0.034 0.000 2.295 151 V HA -0.218 3.902 4.120 0.000 0.000 0.246 151 V C 2.595 178.697 176.094 0.013 0.000 1.049 151 V CA 1.093 63.422 62.300 0.048 0.000 1.024 151 V CB -0.418 31.468 31.823 0.105 0.000 0.648 151 V HN 0.173 nan 8.190 nan 0.000 0.447 152 I N 0.079 120.646 120.570 -0.006 0.000 2.208 152 I HA -0.310 3.860 4.170 0.000 0.000 0.245 152 I C 2.596 178.664 176.117 -0.082 0.000 1.097 152 I CA 2.029 63.309 61.300 -0.034 0.000 1.363 152 I CB -0.491 37.482 38.000 -0.044 0.000 1.051 152 I HN 0.321 nan 8.210 nan 0.000 0.413 153 K N 1.217 121.526 120.400 -0.150 0.000 2.026 153 K HA -0.255 4.065 4.320 0.000 0.000 0.208 153 K C 2.118 178.678 176.600 -0.067 0.000 1.048 153 K CA 1.760 57.962 56.287 -0.141 0.000 0.929 153 K CB -0.094 32.299 32.500 -0.178 0.000 0.713 153 K HN 0.288 nan 8.250 nan 0.000 0.439 154 E N 0.300 120.475 120.200 -0.041 0.000 2.017 154 E HA -0.226 4.124 4.350 0.000 0.000 0.193 154 E C 1.814 178.401 176.600 -0.021 0.000 0.997 154 E CA 1.473 57.862 56.400 -0.018 0.000 0.804 154 E CB -0.013 29.689 29.700 0.002 0.000 0.757 154 E HN 0.320 nan 8.360 nan 0.000 0.448 155 N N 0.542 119.231 118.700 -0.019 0.000 2.061 155 N HA -0.204 4.536 4.740 0.000 0.000 0.193 155 N C 1.662 177.140 175.510 -0.053 0.000 1.030 155 N CA 1.601 54.632 53.050 -0.032 0.000 0.856 155 N CB -0.636 37.834 38.487 -0.028 0.000 1.023 155 N HN 0.272 nan 8.380 nan 0.000 0.424 156 A N 1.212 124.002 122.820 -0.050 0.000 1.972 156 A HA -0.132 4.188 4.320 0.000 0.000 0.219 156 A C 2.012 179.567 177.584 -0.048 0.000 1.169 156 A CA 1.297 53.303 52.037 -0.052 0.000 0.635 156 A CB -0.433 18.541 19.000 -0.044 0.000 0.810 156 A HN 0.400 nan 8.150 nan 0.000 0.446 157 E N -0.504 119.672 120.200 -0.040 0.000 2.153 157 E HA -0.156 4.194 4.350 0.000 0.000 0.194 157 E C 2.036 178.616 176.600 -0.033 0.000 0.988 157 E CA 0.882 57.262 56.400 -0.032 0.000 0.811 157 E CB -0.140 29.545 29.700 -0.024 0.000 0.746 157 E HN 0.531 nan 8.360 nan 0.000 0.466 158 R N -0.537 119.941 120.500 -0.037 0.000 2.275 158 R HA 0.020 4.360 4.340 0.000 0.000 0.199 158 R C 1.174 177.439 176.300 -0.058 0.000 0.989 158 R CA 0.558 56.636 56.100 -0.037 0.000 1.016 158 R CB 0.350 30.632 30.300 -0.031 0.000 0.918 158 R HN 0.281 nan 8.270 nan 0.000 0.473 159 G N 0.801 109.555 108.800 -0.076 0.000 2.143 159 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 159 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 159 G C 0.038 174.820 174.900 -0.196 0.000 0.981 159 G CA -0.097 44.939 45.100 -0.107 0.000 0.665 159 G HN 0.142 nan 8.290 nan 0.000 0.528 160 L N 1.172 122.275 121.223 -0.200 0.000 2.379 160 L HA 0.559 4.899 4.340 0.000 0.000 0.269 160 L C 0.976 177.642 176.870 -0.339 0.000 1.084 160 L CA -1.451 53.192 54.840 -0.330 0.000 0.802 160 L CB 0.631 42.581 42.059 -0.182 0.000 1.175 160 L HN 0.106 nan 8.230 nan 0.000 0.448 161 H N 0.305 119.138 119.070 -0.395 0.000 2.607 161 H HA 0.303 4.860 4.556 0.000 0.000 0.367 161 H C -0.535 174.533 175.328 -0.434 0.000 1.181 161 H CA -0.293 55.403 56.048 -0.587 0.000 1.402 161 H CB 0.909 29.905 29.762 -1.276 0.000 1.474 161 H HN 0.449 nan 8.280 nan 0.000 0.596 162 T N 2.647 117.111 114.554 -0.151 0.000 2.824 162 T HA 0.266 4.616 4.350 0.000 0.000 0.282 162 T C -0.192 174.556 174.700 0.080 0.000 0.993 162 T CA -0.703 61.401 62.100 0.006 0.000 0.967 162 T CB 1.361 70.243 68.868 0.023 0.000 0.960 162 T HN 0.212 nan 8.240 nan 0.000 0.441 163 L N 4.668 126.000 121.223 0.182 0.000 2.264 163 L HA 0.583 4.923 4.340 0.000 0.000 0.289 163 L C -1.222 175.575 176.870 -0.122 0.000 1.044 163 L CA -0.441 54.428 54.840 0.049 0.000 0.807 163 L CB 0.330 42.365 42.059 -0.040 0.000 1.192 163 L HN 0.599 nan 8.230 nan 0.000 0.425 164 L N 6.384 127.514 121.223 -0.154 0.000 2.295 164 L HA 0.412 4.752 4.340 0.000 0.000 0.281 164 L C -0.685 176.088 176.870 -0.162 0.000 1.018 164 L CA -0.462 54.308 54.840 -0.116 0.000 0.841 164 L CB 0.671 42.686 42.059 -0.073 0.000 1.218 164 L HN 0.468 nan 8.230 nan 0.000 0.424 165 F N 3.401 123.360 119.950 0.015 0.000 2.471 165 F HA 0.284 4.811 4.527 0.000 0.000 0.353 165 F C 0.528 176.295 175.800 -0.054 0.000 1.113 165 F CA -0.122 57.880 58.000 0.003 0.000 1.262 165 F CB 0.546 39.556 39.000 0.017 0.000 1.146 165 F HN 0.216 nan 8.300 nan 0.000 0.578 166 L N 2.267 123.568 121.223 0.129 0.000 2.334 166 L HA 0.303 4.643 4.340 0.000 0.000 0.275 166 L C 0.190 177.047 176.870 -0.021 0.000 1.036 166 L CA -1.045 53.787 54.840 -0.013 0.000 0.807 166 L CB 1.098 43.147 42.059 -0.017 0.000 1.231 166 L HN 0.530 nan 8.230 nan 0.000 0.438 167 D N 2.201 122.501 120.400 -0.167 0.000 2.364 167 D HA 0.262 4.902 4.640 0.000 0.000 0.236 167 D C -0.637 175.653 176.300 -0.017 0.000 1.221 167 D CA 0.410 54.328 54.000 -0.138 0.000 0.891 167 D CB 1.231 41.835 40.800 -0.327 0.000 1.190 167 D HN 0.432 nan 8.370 nan 0.000 0.449 168 I N 0.353 120.966 120.570 0.073 0.000 2.680 168 I HA 0.202 4.372 4.170 0.000 0.000 0.291 168 I C -1.460 174.702 176.117 0.075 0.000 1.244 168 I CA -0.701 60.661 61.300 0.104 0.000 1.042 168 I CB 1.515 39.631 38.000 0.194 0.000 1.277 168 I HN 0.015 nan 8.210 nan 0.000 0.423 169 K N 6.521 126.908 120.400 -0.023 0.000 2.602 169 K HA 0.423 4.743 4.320 0.000 0.000 0.201 169 K C 0.748 177.287 176.600 -0.101 0.000 1.070 169 K CA 0.011 56.279 56.287 -0.032 0.000 1.026 169 K CB 1.297 33.770 32.500 -0.045 0.000 1.534 169 K HN 0.785 nan 8.250 nan 0.000 0.560 170 A N 1.707 124.523 122.820 -0.007 0.000 1.927 170 A HA -0.245 4.075 4.320 0.000 0.000 0.220 170 A C 1.803 179.404 177.584 0.029 0.000 1.185 170 A CA 1.724 53.790 52.037 0.048 0.000 0.639 170 A CB -0.174 18.966 19.000 0.234 0.000 0.820 170 A HN 0.633 nan 8.150 nan 0.000 0.451 171 E N -0.369 119.844 120.200 0.023 0.000 2.153 171 E HA -0.186 4.164 4.350 0.000 0.000 0.194 171 E C 1.618 178.210 176.600 -0.014 0.000 0.988 171 E CA 1.346 57.755 56.400 0.014 0.000 0.811 171 E CB -0.171 29.529 29.700 -0.000 0.000 0.746 171 E HN 0.657 nan 8.360 nan 0.000 0.466 172 K N 0.135 120.503 120.400 -0.053 0.000 2.404 172 K HA 0.149 4.469 4.320 0.000 0.000 0.194 172 K C 0.168 176.710 176.600 -0.098 0.000 1.023 172 K CA -0.113 56.131 56.287 -0.071 0.000 1.094 172 K CB 0.371 32.815 32.500 -0.095 0.000 0.841 172 K HN -0.039 nan 8.250 nan 0.000 0.523 173 R N 0.607 121.027 120.500 -0.133 0.000 3.531 173 R HA -0.141 4.199 4.340 0.000 0.000 0.280 173 R C -0.705 175.374 176.300 -0.369 0.000 1.130 173 R CA 0.430 56.431 56.100 -0.166 0.000 0.757 173 R CB -1.574 28.736 30.300 0.016 0.000 1.218 173 R HN 0.263 nan 8.270 nan 0.000 0.454 174 M N 0.823 120.089 119.600 -0.558 0.000 2.311 174 M HA 0.366 4.846 4.480 0.000 0.000 0.325 174 M C -1.214 174.714 176.300 -0.620 0.000 1.061 174 M CA -0.624 54.422 55.300 -0.424 0.000 0.957 174 M CB 1.242 33.720 32.600 -0.203 0.000 1.646 174 M HN 0.057 nan 8.290 nan 0.000 0.434 175 Y N 4.159 124.529 120.300 0.117 0.000 2.338 175 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 175 Y C 0.049 175.990 175.900 0.068 0.000 0.965 175 Y CA -0.790 57.363 58.100 0.089 0.000 1.208 175 Y CB 1.387 39.862 38.460 0.026 0.000 1.132 175 Y HN 0.631 nan 8.280 nan 0.000 0.469 176 M N 4.549 124.238 119.600 0.150 0.000 2.290 176 M HA 0.032 4.512 4.480 0.000 0.000 0.356 176 M C 0.227 176.520 176.300 -0.011 0.000 1.448 176 M CA 0.528 55.829 55.300 0.002 0.000 0.993 176 M CB 0.331 32.702 32.600 -0.382 0.000 1.934 176 M HN 0.873 nan 8.290 nan 0.000 0.461 177 T N 2.503 117.070 114.554 0.022 0.000 2.874 177 T HA 0.544 4.894 4.350 0.000 0.000 0.281 177 T C 1.056 175.868 174.700 0.188 0.000 0.994 177 T CA -0.434 61.678 62.100 0.018 0.000 1.015 177 T CB 1.429 70.363 68.868 0.109 0.000 1.028 177 T HN 0.743 nan 8.240 nan 0.000 0.523 178 A N 1.726 124.797 122.820 0.418 0.000 2.019 178 A HA -0.079 4.241 4.320 0.000 0.000 0.219 178 A C 2.110 179.836 177.584 0.237 0.000 1.164 178 A CA 1.616 53.788 52.037 0.226 0.000 0.644 178 A CB -1.284 17.757 19.000 0.069 0.000 0.805 178 A HN 0.931 nan 8.150 nan 0.000 0.449 179 N N 0.269 119.170 118.700 0.334 0.000 2.043 179 N HA -0.184 4.556 4.740 0.000 0.000 0.193 179 N C 1.651 177.276 175.510 0.193 0.000 1.037 179 N CA 1.809 55.025 53.050 0.277 0.000 0.851 179 N CB -0.316 38.324 38.487 0.255 0.000 1.027 179 N HN 0.635 nan 8.380 nan 0.000 0.422 180 E N 0.270 120.568 120.200 0.163 0.000 2.118 180 E HA -0.174 4.176 4.350 0.000 0.000 0.195 180 E C 2.008 178.654 176.600 0.076 0.000 0.992 180 E CA 1.057 57.537 56.400 0.132 0.000 0.804 180 E CB -0.150 29.642 29.700 0.153 0.000 0.741 180 E HN 0.456 nan 8.360 nan 0.000 0.458 181 A N 1.051 123.888 122.820 0.028 0.000 1.898 181 A HA -0.154 4.166 4.320 0.000 0.000 0.216 181 A C 2.154 179.728 177.584 -0.017 0.000 1.181 181 A CA 1.166 53.168 52.037 -0.059 0.000 0.620 181 A CB -0.390 18.553 19.000 -0.095 0.000 0.819 181 A HN 0.124 nan 8.150 nan 0.000 0.442 182 M N -0.549 119.110 119.600 0.099 0.000 2.159 182 M HA -0.153 4.327 4.480 0.000 0.000 0.263 182 M C 1.991 178.435 176.300 0.241 0.000 1.063 182 M CA 1.350 56.785 55.300 0.227 0.000 1.110 182 M CB -0.414 32.394 32.600 0.346 0.000 1.374 182 M HN 0.405 nan 8.290 nan 0.000 0.411 183 E N 0.506 120.820 120.200 0.191 0.000 2.072 183 E HA -0.129 4.221 4.350 0.000 0.000 0.191 183 E C 2.102 178.818 176.600 0.194 0.000 0.985 183 E CA 1.155 57.669 56.400 0.190 0.000 0.801 183 E CB -0.422 29.376 29.700 0.164 0.000 0.750 183 E HN 0.540 nan 8.360 nan 0.000 0.452 184 L N 0.580 121.904 121.223 0.168 0.000 2.046 184 L HA -0.186 4.154 4.340 0.000 0.000 0.208 184 L C 2.630 179.663 176.870 0.272 0.000 1.077 184 L CA 0.780 55.768 54.840 0.247 0.000 0.747 184 L CB -0.382 41.765 42.059 0.147 0.000 0.896 184 L HN 0.098 nan 8.230 nan 0.000 0.432 185 L N -0.750 120.546 121.223 0.122 0.000 2.017 185 L HA -0.249 4.091 4.340 0.000 0.000 0.208 185 L C 2.494 179.480 176.870 0.194 0.000 1.073 185 L CA 1.216 56.071 54.840 0.025 0.000 0.745 185 L CB -0.389 41.197 42.059 -0.788 0.000 0.894 185 L HN 0.235 nan 8.230 nan 0.000 0.432 186 L N -0.268 121.137 121.223 0.304 0.000 2.042 186 L HA -0.265 4.076 4.340 0.000 0.000 0.210 186 L C 2.589 179.552 176.870 0.155 0.000 1.076 186 L CA 1.587 56.615 54.840 0.313 0.000 0.749 186 L CB -0.544 41.681 42.059 0.276 0.000 0.893 186 L HN 0.293 nan 8.230 nan 0.000 0.432 187 K N -0.619 119.854 120.400 0.121 0.000 2.217 187 K HA -0.065 4.255 4.320 0.000 0.000 0.202 187 K C 1.929 178.451 176.600 -0.130 0.000 1.051 187 K CA 0.869 57.160 56.287 0.008 0.000 0.952 187 K CB -0.198 32.318 32.500 0.026 0.000 0.736 187 K HN 0.132 nan 8.250 nan 0.000 0.453 188 V N 1.756 121.601 119.914 -0.115 0.000 2.515 188 V HA -0.190 3.930 4.120 0.000 0.000 0.250 188 V C 2.341 178.154 176.094 -0.468 0.000 1.058 188 V CA 1.830 63.920 62.300 -0.350 0.000 1.064 188 V CB -0.365 31.250 31.823 -0.348 0.000 0.675 188 V HN 0.319 nan 8.190 nan 0.000 0.461 189 E N 0.730 120.829 120.200 -0.169 0.000 2.072 189 E HA -0.211 4.139 4.350 0.000 0.000 0.191 189 E C 1.840 178.404 176.600 -0.060 0.000 0.985 189 E CA 1.502 57.892 56.400 -0.017 0.000 0.801 189 E CB -0.343 29.512 29.700 0.258 0.000 0.750 189 E HN 0.521 nan 8.360 nan 0.000 0.452 190 D N -0.408 119.957 120.400 -0.058 0.000 2.117 190 D HA -0.151 4.489 4.640 0.000 0.000 0.197 190 D C 1.831 178.059 176.300 -0.120 0.000 0.987 190 D CA 0.846 54.808 54.000 -0.063 0.000 0.829 190 D CB -0.135 40.633 40.800 -0.053 0.000 0.961 190 D HN 0.240 nan 8.370 nan 0.000 0.460 191 M N 0.563 120.042 119.600 -0.202 0.000 2.084 191 M HA -0.160 4.320 4.480 0.000 0.000 0.259 191 M C 1.887 178.058 176.300 -0.214 0.000 1.072 191 M CA 1.637 56.791 55.300 -0.244 0.000 1.107 191 M CB -0.346 32.037 32.600 -0.362 0.000 1.299 191 M HN -0.084 nan 8.290 nan 0.000 0.413 192 K N -0.346 119.884 120.400 -0.284 0.000 2.243 192 K HA -0.019 4.301 4.320 0.000 0.000 0.201 192 K C 0.410 176.970 176.600 -0.066 0.000 1.051 192 K CA 0.144 56.310 56.287 -0.202 0.000 0.970 192 K CB 0.141 32.438 32.500 -0.337 0.000 0.755 192 K HN 0.289 nan 8.250 nan 0.000 0.465 193 K N -0.292 120.083 120.400 -0.042 0.000 3.012 193 K HA -0.188 4.132 4.320 0.000 0.000 0.259 193 K C 0.632 177.283 176.600 0.084 0.000 0.989 193 K CA 0.230 56.535 56.287 0.030 0.000 0.728 193 K CB -1.628 30.872 32.500 -0.000 0.000 1.260 193 K HN 0.472 nan 8.250 nan 0.000 0.480 194 G N 0.267 109.176 108.800 0.181 0.000 3.181 194 G HA2 0.301 4.261 3.960 0.000 0.000 0.219 194 G HA3 0.301 4.261 3.960 0.000 0.000 0.219 194 G C 0.856 175.838 174.900 0.137 0.000 1.182 194 G CA 0.229 45.436 45.100 0.177 0.000 0.791 194 G HN 0.658 nan 8.290 nan 0.000 0.537 195 G N -0.608 108.277 108.800 0.142 0.000 2.370 195 G HA2 -0.175 3.785 3.960 0.000 0.000 0.293 195 G HA3 -0.175 3.785 3.960 0.000 0.000 0.293 195 G C 0.551 175.489 174.900 0.063 0.000 0.992 195 G CA 0.391 45.544 45.100 0.089 0.000 1.247 195 G HN 0.587 nan 8.290 nan 0.000 0.505 196 V N -0.643 119.330 119.914 0.099 0.000 3.250 196 V HA 0.462 4.582 4.120 0.000 0.000 0.240 196 V C 0.377 176.539 176.094 0.112 0.000 1.275 196 V CA 1.032 63.316 62.300 -0.027 0.000 1.206 196 V CB 0.506 32.070 31.823 -0.433 0.000 0.976 196 V HN 0.536 nan 8.190 nan 0.000 0.467 197 F N 2.102 122.098 119.950 0.077 0.000 2.716 197 F HA 0.611 5.138 4.527 0.000 0.000 0.354 197 F C 0.094 175.969 175.800 0.125 0.000 1.168 197 F CA -0.257 57.810 58.000 0.112 0.000 1.045 197 F CB 1.289 40.401 39.000 0.187 0.000 1.311 197 F HN 0.130 nan 8.300 nan 0.000 0.477 198 T N 0.074 114.517 114.554 -0.185 0.000 2.762 198 T HA 0.307 4.657 4.350 0.000 0.000 0.272 198 T C 0.685 175.256 174.700 -0.214 0.000 0.982 198 T CA -0.602 61.434 62.100 -0.106 0.000 1.013 198 T CB 1.384 70.219 68.868 -0.055 0.000 1.309 198 T HN 0.315 nan 8.240 nan 0.000 0.572 199 D N 0.365 120.706 120.400 -0.098 0.000 2.264 199 D HA -0.038 4.602 4.640 0.000 0.000 0.208 199 D C 0.703 176.942 176.300 -0.101 0.000 0.966 199 D CA 1.012 54.968 54.000 -0.074 0.000 0.864 199 D CB 0.011 40.793 40.800 -0.031 0.000 0.933 199 D HN 0.523 nan 8.370 nan 0.000 0.499 200 D N -0.155 120.159 120.400 -0.144 0.000 2.340 200 D HA 0.014 4.654 4.640 0.000 0.000 0.217 200 D C 0.160 176.396 176.300 -0.106 0.000 1.081 200 D CA 0.173 54.050 54.000 -0.205 0.000 0.842 200 D CB 0.341 40.998 40.800 -0.239 0.000 0.934 200 D HN -0.038 nan 8.370 nan 0.000 0.511 201 T N 1.600 116.074 114.554 -0.133 0.000 2.884 201 T HA 0.195 4.545 4.350 0.000 0.000 0.298 201 T C 0.182 174.895 174.700 0.020 0.000 0.998 201 T CA -0.447 61.575 62.100 -0.131 0.000 1.124 201 T CB 1.139 69.760 68.868 -0.413 0.000 0.931 201 T HN -0.019 nan 8.240 nan 0.000 0.531 202 L N 6.498 127.768 121.223 0.078 0.000 2.305 202 L HA 0.639 4.979 4.340 0.000 0.000 0.281 202 L C -0.394 176.454 176.870 -0.036 0.000 1.085 202 L CA -0.178 54.668 54.840 0.010 0.000 0.813 202 L CB 0.455 42.500 42.059 -0.024 0.000 1.157 202 L HN 0.487 nan 8.230 nan 0.000 0.436 203 V N 2.928 122.814 119.914 -0.047 0.000 3.040 203 V HA 0.800 4.921 4.120 0.000 0.000 0.312 203 V C -0.784 175.269 176.094 -0.069 0.000 1.115 203 V CA -0.810 61.481 62.300 -0.016 0.000 0.998 203 V CB 1.808 33.679 31.823 0.081 0.000 1.042 203 V HN 0.536 nan 8.190 nan 0.000 0.433 204 V N 1.891 121.755 119.914 -0.085 0.000 2.604 204 V HA 0.683 4.803 4.120 0.000 0.000 0.305 204 V C -0.437 175.555 176.094 -0.171 0.000 1.043 204 V CA -0.529 61.696 62.300 -0.125 0.000 0.888 204 V CB 1.901 33.651 31.823 -0.123 0.000 0.995 204 V HN 0.810 nan 8.190 nan 0.000 0.429 205 V N 5.379 125.127 119.914 -0.277 0.000 2.495 205 V HA 0.551 4.671 4.120 0.000 0.000 0.298 205 V C -0.776 175.112 176.094 -0.343 0.000 1.031 205 V CA -0.596 61.443 62.300 -0.435 0.000 0.871 205 V CB 1.763 32.980 31.823 -1.010 0.000 0.988 205 V HN 0.648 nan 8.190 nan 0.000 0.432 206 L N 5.075 126.142 121.223 -0.261 0.000 2.343 206 L HA 0.932 5.272 4.340 0.000 0.000 0.278 206 L C -0.147 176.619 176.870 -0.174 0.000 0.996 206 L CA -0.370 54.364 54.840 -0.178 0.000 0.831 206 L CB 1.313 43.306 42.059 -0.110 0.000 1.232 206 L HN 0.742 nan 8.230 nan 0.000 0.413 207 A N 4.587 127.300 122.820 -0.178 0.000 2.343 207 A HA 0.784 5.104 4.320 0.000 0.000 0.316 207 A C 0.133 177.708 177.584 -0.016 0.000 1.104 207 A CA -0.566 51.399 52.037 -0.119 0.000 0.768 207 A CB 0.658 19.451 19.000 -0.345 0.000 1.213 207 A HN 0.804 nan 8.150 nan 0.000 0.456 208 R N -0.263 120.283 120.500 0.076 0.000 3.423 208 R HA -0.177 4.163 4.340 0.000 0.000 0.271 208 R C 0.483 176.742 176.300 -0.069 0.000 1.093 208 R CA 0.510 56.645 56.100 0.058 0.000 0.730 208 R CB -2.254 28.057 30.300 0.019 0.000 1.190 208 R HN 1.459 nan 8.270 nan 0.000 0.437 209 A N 0.123 122.935 122.820 -0.013 0.000 2.531 209 A HA 0.429 4.749 4.320 0.000 0.000 0.236 209 A C 1.683 179.251 177.584 -0.026 0.000 1.062 209 A CA 1.128 53.143 52.037 -0.037 0.000 0.760 209 A CB 0.207 19.203 19.000 -0.008 0.000 0.995 209 A HN 1.055 nan 8.150 nan 0.000 0.501 210 G N 0.522 109.285 108.800 -0.062 0.000 2.259 210 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 210 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 210 G C 0.758 175.575 174.900 -0.138 0.000 1.001 210 G CA 0.802 45.893 45.100 -0.015 0.000 0.627 210 G HN 2.182 nan 8.290 nan 0.000 0.501 211 S N 0.775 116.188 115.700 -0.478 0.000 2.645 211 S HA 0.669 5.139 4.470 0.000 0.000 0.266 211 S C 1.624 176.055 174.600 -0.282 0.000 1.258 211 S CA -0.211 57.581 58.200 -0.679 0.000 0.990 211 S CB 1.076 63.485 63.200 -1.318 0.000 0.967 211 S HN 0.299 nan 8.310 nan 0.000 0.556 212 L N 0.728 121.842 121.223 -0.181 0.000 2.141 212 L HA 0.127 4.467 4.340 0.000 0.000 0.209 212 L C 0.700 177.513 176.870 -0.095 0.000 1.094 212 L CA 1.354 56.139 54.840 -0.092 0.000 0.763 212 L CB -1.607 40.424 42.059 -0.046 0.000 0.908 212 L HN 0.686 nan 8.230 nan 0.000 0.437 213 N N 0.509 119.134 118.700 -0.125 0.000 2.918 213 N HA 0.235 4.975 4.740 0.000 0.000 0.270 213 N C -2.344 173.098 175.510 -0.113 0.000 1.536 213 N CA -0.929 52.066 53.050 -0.092 0.000 0.877 213 N CB 1.472 39.923 38.487 -0.060 0.000 1.190 213 N HN 0.139 nan 8.380 nan 0.000 0.492 214 P HA 0.101 nan 4.420 nan 0.000 0.272 214 P C -0.218 177.042 177.300 -0.066 0.000 1.240 214 P CA 0.006 63.039 63.100 -0.112 0.000 0.791 214 P CB 0.839 32.479 31.700 -0.100 0.000 0.978 215 T N 2.303 116.822 114.554 -0.058 0.000 2.733 215 T HA 0.473 4.823 4.350 0.000 0.000 0.294 215 T C 0.248 174.912 174.700 -0.060 0.000 0.956 215 T CA -0.180 61.901 62.100 -0.032 0.000 0.987 215 T CB -0.332 68.541 68.868 0.008 0.000 0.920 215 T HN 0.201 nan 8.240 nan 0.000 0.470 216 I N 4.226 124.775 120.570 -0.035 0.000 2.420 216 I HA 0.492 4.662 4.170 0.000 0.000 0.282 216 I C 0.104 176.205 176.117 -0.027 0.000 1.019 216 I CA -0.856 60.418 61.300 -0.044 0.000 1.130 216 I CB 0.903 38.899 38.000 -0.007 0.000 1.262 216 I HN 0.208 nan 8.210 nan 0.000 0.454 217 R N 4.371 124.837 120.500 -0.056 0.000 2.628 217 R HA 0.880 5.220 4.340 0.000 0.000 0.288 217 R C -1.142 175.125 176.300 -0.055 0.000 0.980 217 R CA -0.831 55.268 56.100 -0.003 0.000 0.891 217 R CB 2.719 33.119 30.300 0.167 0.000 1.188 217 R HN 0.742 nan 8.270 nan 0.000 0.450 218 A N 0.568 123.362 122.820 -0.044 0.000 2.498 218 A HA 0.939 5.259 4.320 0.000 0.000 0.298 218 A C -0.552 176.965 177.584 -0.111 0.000 1.075 218 A CA -0.204 51.782 52.037 -0.086 0.000 0.714 218 A CB 2.315 21.255 19.000 -0.101 0.000 1.299 218 A HN 0.814 nan 8.150 nan 0.000 0.407 219 G N -0.850 107.847 108.800 -0.172 0.000 2.337 219 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 219 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 219 G C -1.658 173.090 174.900 -0.254 0.000 1.335 219 G CA -0.898 44.024 45.100 -0.296 0.000 0.875 219 G HN 0.780 nan 8.290 nan 0.000 0.579 220 Y N 0.174 120.466 120.300 -0.013 0.000 2.411 220 Y HA 0.302 4.852 4.550 0.000 0.000 0.333 220 Y C 2.184 178.070 175.900 -0.024 0.000 1.186 220 Y CA 0.083 58.160 58.100 -0.039 0.000 1.381 220 Y CB 0.785 39.221 38.460 -0.040 0.000 1.273 220 Y HN 0.284 nan 8.280 nan 0.000 0.546 221 V N 3.233 123.203 119.914 0.094 0.000 2.250 221 V HA -0.414 3.706 4.120 0.000 0.000 0.250 221 V C 2.276 178.426 176.094 0.094 0.000 1.060 221 V CA 2.614 64.944 62.300 0.050 0.000 1.030 221 V CB -0.640 31.113 31.823 -0.117 0.000 0.643 221 V HN 0.950 nan 8.190 nan 0.000 0.445 222 K N 0.131 120.575 120.400 0.074 0.000 2.173 222 K HA -0.284 4.036 4.320 0.000 0.000 0.207 222 K C 1.455 178.105 176.600 0.083 0.000 1.046 222 K CA 2.354 58.682 56.287 0.069 0.000 0.929 222 K CB -0.539 31.985 32.500 0.041 0.000 0.720 222 K HN 0.469 nan 8.250 nan 0.000 0.453 223 D N 0.125 120.589 120.400 0.107 0.000 2.333 223 D HA 0.020 4.660 4.640 0.000 0.000 0.208 223 D C 1.542 177.892 176.300 0.084 0.000 0.984 223 D CA 0.591 54.643 54.000 0.088 0.000 0.873 223 D CB 0.295 41.153 40.800 0.097 0.000 0.935 223 D HN 0.189 nan 8.370 nan 0.000 0.521 224 L N 0.176 121.477 121.223 0.130 0.000 2.575 224 L HA 0.225 4.565 4.340 0.000 0.000 0.228 224 L C 1.959 178.956 176.870 0.212 0.000 1.075 224 L CA 0.162 55.123 54.840 0.201 0.000 0.867 224 L CB 0.243 42.489 42.059 0.311 0.000 1.097 224 L HN -0.119 nan 8.230 nan 0.000 0.485 225 I N -0.526 120.152 120.570 0.181 0.000 2.530 225 I HA -0.245 3.925 4.170 0.000 0.000 0.257 225 I C 1.916 178.113 176.117 0.135 0.000 1.179 225 I CA 1.449 62.866 61.300 0.194 0.000 1.440 225 I CB -0.022 38.082 38.000 0.173 0.000 1.087 225 I HN 0.192 nan 8.210 nan 0.000 0.440 226 R N 0.358 120.896 120.500 0.063 0.000 2.437 226 R HA 0.188 4.528 4.340 0.000 0.000 0.257 226 R C 0.280 176.532 176.300 -0.081 0.000 0.927 226 R CA -0.138 55.971 56.100 0.015 0.000 1.078 226 R CB 0.200 30.511 30.300 0.019 0.000 1.161 226 R HN 0.428 nan 8.270 nan 0.000 0.529 227 E N 1.718 121.802 120.200 -0.193 0.000 2.366 227 E HA -0.023 4.327 4.350 0.000 0.000 0.266 227 E C -0.962 175.230 176.600 -0.679 0.000 1.051 227 E CA -0.297 55.837 56.400 -0.444 0.000 0.884 227 E CB 0.860 30.209 29.700 -0.585 0.000 1.006 227 E HN -0.148 nan 8.360 nan 0.000 0.417 228 D N 3.278 123.378 120.400 -0.500 0.000 2.347 228 D HA 0.097 4.737 4.640 0.000 0.000 0.235 228 D C -0.676 175.397 176.300 -0.379 0.000 1.149 228 D CA -0.265 53.537 54.000 -0.330 0.000 0.850 228 D CB 0.226 40.951 40.800 -0.125 0.000 1.061 228 D HN 0.338 nan 8.370 nan 0.000 0.487 229 F N 2.555 122.528 119.950 0.039 0.000 2.660 229 F HA 0.406 4.933 4.527 0.000 0.000 0.302 229 F C 1.647 177.434 175.800 -0.022 0.000 1.103 229 F CA 0.306 58.270 58.000 -0.059 0.000 1.340 229 F CB 0.009 38.866 39.000 -0.238 0.000 1.048 229 F HN 0.594 nan 8.300 nan 0.000 0.551 230 G N 0.132 109.053 108.800 0.201 0.000 2.698 230 G HA2 -0.202 3.758 3.960 0.000 0.000 0.225 230 G HA3 -0.202 3.758 3.960 0.000 0.000 0.225 230 G C -0.872 174.231 174.900 0.338 0.000 1.345 230 G CA -1.047 44.174 45.100 0.201 0.000 0.871 230 G HN 0.040 nan 8.290 nan 0.000 0.540 231 D N 2.166 122.716 120.400 0.251 0.000 2.361 231 D HA 0.461 5.101 4.640 0.000 0.000 0.239 231 D C -1.374 175.086 176.300 0.268 0.000 1.200 231 D CA -0.144 53.982 54.000 0.209 0.000 0.915 231 D CB 0.470 41.348 40.800 0.131 0.000 1.170 231 D HN 0.339 nan 8.370 nan 0.000 0.444 232 P HA 0.196 nan 4.420 nan 0.000 0.273 232 P C -2.584 174.722 177.300 0.011 0.000 1.250 232 P CA -1.054 61.993 63.100 -0.087 0.000 0.793 232 P CB -0.353 31.249 31.700 -0.164 0.000 1.011 233 P HA 0.285 nan 4.420 nan 0.000 0.279 233 P C -0.741 176.742 177.300 0.305 0.000 1.252 233 P CA 0.029 63.179 63.100 0.083 0.000 0.811 233 P CB 0.910 32.653 31.700 0.072 0.000 1.035 234 H N -0.015 119.090 119.070 0.057 0.000 2.797 234 H HA 0.654 5.210 4.556 0.000 0.000 0.372 234 H C -0.087 175.240 175.328 -0.002 0.000 1.168 234 H CA -1.110 54.947 56.048 0.015 0.000 1.163 234 H CB 2.159 31.931 29.762 0.017 0.000 1.778 234 H HN 0.353 nan 8.280 nan 0.000 0.551 235 I N -0.122 120.488 120.570 0.068 0.000 2.934 235 I HA 0.483 4.653 4.170 0.000 0.000 0.306 235 I C -1.637 174.442 176.117 -0.064 0.000 1.110 235 I CA -1.251 60.044 61.300 -0.009 0.000 1.019 235 I CB 2.268 40.227 38.000 -0.068 0.000 1.227 235 I HN 0.223 nan 8.210 nan 0.000 0.434 236 L N 4.868 126.051 121.223 -0.066 0.000 2.346 236 L HA 0.712 5.052 4.340 0.000 0.000 0.276 236 L C -1.235 175.607 176.870 -0.045 0.000 1.006 236 L CA -0.319 54.483 54.840 -0.063 0.000 0.817 236 L CB 1.655 43.693 42.059 -0.035 0.000 1.272 236 L HN 0.602 nan 8.230 nan 0.000 0.421 237 I N 4.935 125.484 120.570 -0.035 0.000 2.498 237 I HA 0.437 4.607 4.170 0.000 0.000 0.290 237 I C -0.980 175.130 176.117 -0.013 0.000 1.032 237 I CA -0.890 60.400 61.300 -0.018 0.000 1.073 237 I CB 2.224 40.212 38.000 -0.019 0.000 1.251 237 I HN 0.213 nan 8.210 nan 0.000 0.426 238 V N 7.779 127.695 119.914 0.003 0.000 2.275 238 V HA 0.297 4.417 4.120 0.000 0.000 0.272 238 V C -2.156 173.911 176.094 -0.045 0.000 1.028 238 V CA -1.718 60.601 62.300 0.031 0.000 0.810 238 V CB 0.904 32.805 31.823 0.130 0.000 1.043 238 V HN 0.534 nan 8.190 nan 0.000 0.453 239 P HA 0.185 nan 4.420 nan 0.000 0.270 239 P C 0.586 177.932 177.300 0.076 0.000 1.227 239 P CA 0.400 63.452 63.100 -0.080 0.000 0.788 239 P CB 0.801 32.374 31.700 -0.211 0.000 0.926 240 G N 0.331 109.275 108.800 0.241 0.000 3.075 240 G HA2 0.242 4.202 3.960 0.000 0.000 0.156 240 G HA3 0.242 4.202 3.960 0.000 0.000 0.156 240 G C -0.565 174.336 174.900 0.001 0.000 1.403 240 G CA -0.358 44.735 45.100 -0.012 0.000 1.033 240 G HN 0.483 nan 8.290 nan 0.000 0.589 241 K N 0.212 120.576 120.400 -0.061 0.000 2.322 241 K HA 0.339 4.659 4.320 0.000 0.000 0.283 241 K C -0.293 176.301 176.600 -0.010 0.000 1.042 241 K CA -0.196 56.064 56.287 -0.046 0.000 0.958 241 K CB 0.291 32.743 32.500 -0.079 0.000 0.984 241 K HN 0.185 nan 8.250 nan 0.000 0.473 242 L N 3.962 125.185 121.223 0.001 0.000 2.357 242 L HA 0.236 4.576 4.340 0.000 0.000 0.273 242 L C 0.061 176.930 176.870 -0.003 0.000 1.080 242 L CA -0.751 54.108 54.840 0.031 0.000 0.803 242 L CB 0.918 42.976 42.059 -0.002 0.000 1.174 242 L HN 0.720 nan 8.230 nan 0.000 0.443 243 H N 1.222 120.266 119.070 -0.043 0.000 2.505 243 H HA 0.200 4.756 4.556 0.000 0.000 0.351 243 H C 0.997 176.317 175.328 -0.013 0.000 1.151 243 H CA -0.126 55.919 56.048 -0.004 0.000 1.339 243 H CB 1.336 31.123 29.762 0.041 0.000 1.483 243 H HN 0.473 nan 8.280 nan 0.000 0.558 244 I N 1.420 122.066 120.570 0.127 0.000 2.194 244 I HA -0.290 3.880 4.170 0.000 0.000 0.246 244 I C 2.295 178.461 176.117 0.081 0.000 1.093 244 I CA 1.308 62.655 61.300 0.078 0.000 1.355 244 I CB -0.153 37.888 38.000 0.068 0.000 1.046 244 I HN 0.438 nan 8.210 nan 0.000 0.413 245 V N 0.550 120.534 119.914 0.116 0.000 2.515 245 V HA -0.239 3.881 4.120 0.000 0.000 0.250 245 V C 2.249 178.375 176.094 0.053 0.000 1.058 245 V CA 1.873 64.232 62.300 0.099 0.000 1.064 245 V CB -0.319 31.586 31.823 0.136 0.000 0.675 245 V HN 0.426 nan 8.190 nan 0.000 0.461 246 E N 0.362 120.538 120.200 -0.041 0.000 2.038 246 E HA -0.213 4.137 4.350 0.000 0.000 0.195 246 E C 2.307 178.893 176.600 -0.024 0.000 1.000 246 E CA 1.490 57.806 56.400 -0.140 0.000 0.803 246 E CB -0.403 29.146 29.700 -0.252 0.000 0.750 246 E HN 0.689 nan 8.360 nan 0.000 0.448 247 A N 1.169 123.984 122.820 -0.008 0.000 1.933 247 A HA -0.243 4.077 4.320 0.000 0.000 0.218 247 A C 1.946 179.543 177.584 0.021 0.000 1.175 247 A CA 1.455 53.490 52.037 -0.003 0.000 0.628 247 A CB -0.407 18.592 19.000 -0.002 0.000 0.814 247 A HN 0.193 nan 8.150 nan 0.000 0.444 248 E N -1.826 118.401 120.200 0.045 0.000 2.110 248 E HA -0.204 4.146 4.350 0.000 0.000 0.193 248 E C 1.771 178.405 176.600 0.058 0.000 0.988 248 E CA 1.298 57.725 56.400 0.044 0.000 0.804 248 E CB -0.235 29.499 29.700 0.056 0.000 0.745 248 E HN 0.785 nan 8.360 nan 0.000 0.458 249 Y N 0.974 121.251 120.300 -0.038 0.000 2.163 249 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 249 Y C 1.955 177.821 175.900 -0.057 0.000 1.136 249 Y CA 1.375 59.449 58.100 -0.043 0.000 1.147 249 Y CB -0.124 38.307 38.460 -0.047 0.000 0.987 249 Y HN -0.020 nan 8.280 nan 0.000 0.509 250 L N -1.174 120.156 121.223 0.178 0.000 2.079 250 L HA -0.248 4.092 4.340 0.000 0.000 0.210 250 L C 2.243 179.090 176.870 -0.038 0.000 1.081 250 L CA 1.167 56.044 54.840 0.062 0.000 0.752 250 L CB -0.655 41.403 42.059 -0.001 0.000 0.896 250 L HN 0.180 nan 8.230 nan 0.000 0.433 251 V N -0.735 119.152 119.914 -0.044 0.000 2.302 251 V HA -0.173 3.947 4.120 0.000 0.000 0.243 251 V C 2.470 178.510 176.094 -0.089 0.000 1.036 251 V CA 1.450 63.712 62.300 -0.062 0.000 1.020 251 V CB -0.313 31.484 31.823 -0.043 0.000 0.657 251 V HN 0.383 nan 8.190 nan 0.000 0.453 252 E N -0.095 120.037 120.200 -0.114 0.000 2.072 252 E HA -0.109 4.241 4.350 0.000 0.000 0.191 252 E C 2.145 178.616 176.600 -0.216 0.000 0.985 252 E CA 1.249 57.560 56.400 -0.147 0.000 0.801 252 E CB -0.078 29.529 29.700 -0.153 0.000 0.750 252 E HN 0.436 nan 8.360 nan 0.000 0.452 253 I N -0.205 120.150 120.570 -0.358 0.000 2.810 253 I HA 0.041 4.211 4.170 0.000 0.000 0.262 253 I C 1.901 177.885 176.117 -0.223 0.000 1.131 253 I CA 0.628 61.677 61.300 -0.419 0.000 1.453 253 I CB -0.734 36.680 38.000 -0.975 0.000 1.161 253 I HN -0.112 nan 8.210 nan 0.000 0.444 254 A N 0.122 122.850 122.820 -0.153 0.000 2.345 254 A HA 0.467 4.787 4.320 0.000 0.000 0.225 254 A C 1.631 179.182 177.584 -0.055 0.000 1.243 254 A CA 0.561 52.561 52.037 -0.063 0.000 0.875 254 A CB -0.444 18.551 19.000 -0.007 0.000 0.929 254 A HN 0.526 nan 8.150 nan 0.000 0.502 255 G N -1.063 107.694 108.800 -0.073 0.000 2.176 255 G HA2 0.068 4.028 3.960 0.000 0.000 0.252 255 G HA3 0.068 4.028 3.960 0.000 0.000 0.252 255 G C 0.471 175.335 174.900 -0.060 0.000 1.024 255 G CA 0.463 45.529 45.100 -0.057 0.000 0.755 255 G HN 1.535 nan 8.290 nan 0.000 0.507 256 A N -0.015 122.758 122.820 -0.078 0.000 2.346 256 A HA 0.738 5.058 4.320 0.000 0.000 0.252 256 A C -1.505 176.017 177.584 -0.103 0.000 1.089 256 A CA -0.903 51.065 52.037 -0.115 0.000 0.797 256 A CB 0.330 19.251 19.000 -0.133 0.000 1.047 256 A HN 0.204 nan 8.150 nan 0.000 0.494 257 P HA 0.071 nan 4.420 nan 0.000 0.271 257 P C 1.058 178.330 177.300 -0.047 0.000 1.220 257 P CA -0.133 62.919 63.100 -0.078 0.000 0.768 257 P CB 0.402 32.060 31.700 -0.070 0.000 0.848 258 M N 2.336 121.926 119.600 -0.017 0.000 2.143 258 M HA -0.226 4.254 4.480 0.000 0.000 0.258 258 M C 1.471 177.777 176.300 0.010 0.000 1.071 258 M CA 2.099 57.395 55.300 -0.006 0.000 1.088 258 M CB -1.137 31.463 32.600 0.001 0.000 1.360 258 M HN 0.501 nan 8.290 nan 0.000 0.404 259 E N 0.849 121.071 120.200 0.037 0.000 2.393 259 E HA -0.191 4.159 4.350 0.000 0.000 0.201 259 E C 1.580 178.217 176.600 0.061 0.000 1.025 259 E CA 1.326 57.763 56.400 0.061 0.000 0.856 259 E CB -0.913 28.851 29.700 0.107 0.000 0.771 259 E HN 0.794 nan 8.360 nan 0.000 0.526 260 I N -2.257 118.332 120.570 0.031 0.000 3.578 260 I HA 0.018 4.188 4.170 0.000 0.000 0.295 260 I C 1.828 177.948 176.117 0.006 0.000 1.280 260 I CA 0.129 61.441 61.300 0.020 0.000 1.347 260 I CB -0.039 37.930 38.000 -0.051 0.000 1.051 260 I HN -0.017 nan 8.210 nan 0.000 0.460 261 L N 1.112 122.339 121.223 0.006 0.000 2.017 261 L HA -0.040 4.300 4.340 0.000 0.000 0.208 261 L C 1.623 178.498 176.870 0.009 0.000 1.073 261 L CA 0.987 55.831 54.840 0.006 0.000 0.745 261 L CB -0.519 41.544 42.059 0.007 0.000 0.894 261 L HN 0.207 nan 8.230 nan 0.000 0.432 262 R N 1.174 121.682 120.500 0.012 0.000 4.330 262 R HA -0.039 4.301 4.340 0.000 0.000 0.161 262 R C 0.803 177.105 176.300 0.004 0.000 1.942 262 R CA -0.072 56.033 56.100 0.009 0.000 1.438 262 R CB -0.639 29.669 30.300 0.012 0.000 1.348 262 R HN 0.194 nan 8.270 nan 0.000 0.793 263 V N 2.092 122.004 119.914 -0.002 0.000 3.519 263 V HA -0.181 3.939 4.120 0.000 0.000 0.272 263 V C 0.461 176.541 176.094 -0.023 0.000 1.238 263 V CA 0.517 62.809 62.300 -0.013 0.000 1.194 263 V CB -1.637 30.173 31.823 -0.021 0.000 0.923 263 V HN 0.712 nan 8.190 nan 0.000 0.517 264 N N 0.000 118.691 118.700 -0.015 0.000 1.763 264 N HA 0.000 4.740 4.740 0.000 0.000 0.220 264 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 264 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667