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 3bdm_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.718 174.700 0.030 0.000 1.109 1 T CA 0.000 62.118 62.100 0.030 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 S N 2.517 118.232 115.700 0.025 0.000 2.659 2 S HA 0.809 5.279 4.470 -0.000 0.000 0.312 2 S C -0.378 174.224 174.600 0.004 0.000 1.114 2 S CA -0.797 57.414 58.200 0.018 0.000 1.063 2 S CB 0.354 63.571 63.200 0.027 0.000 0.996 2 S HN 0.715 nan 8.310 nan 0.000 0.478 3 I N 0.974 121.543 120.570 -0.001 0.000 2.865 3 I HA 0.830 5.000 4.170 -0.000 0.000 0.302 3 I C -0.876 175.236 176.117 -0.009 0.000 1.140 3 I CA -1.213 60.087 61.300 -0.001 0.000 1.021 3 I CB 2.195 40.200 38.000 0.009 0.000 1.233 3 I HN 0.722 nan 8.210 nan 0.000 0.427 4 M N 3.486 123.087 119.600 0.002 0.000 2.682 4 M HA 0.927 5.407 4.480 -0.000 0.000 0.272 4 M C -2.081 174.249 176.300 0.049 0.000 1.232 4 M CA -0.667 54.644 55.300 0.018 0.000 0.849 4 M CB 2.387 34.995 32.600 0.015 0.000 1.695 4 M HN 0.864 nan 8.290 nan 0.000 0.481 5 A N 1.549 124.418 122.820 0.081 0.000 2.408 5 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 5 A C -1.445 176.240 177.584 0.169 0.000 1.040 5 A CA -0.679 51.422 52.037 0.107 0.000 0.707 5 A CB 1.813 20.863 19.000 0.083 0.000 1.235 5 A HN 0.812 nan 8.150 nan 0.000 0.418 6 V N 1.581 121.628 119.914 0.222 0.000 2.588 6 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 6 V C 0.485 176.789 176.094 0.349 0.000 1.042 6 V CA -0.328 62.154 62.300 0.305 0.000 0.877 6 V CB 1.698 33.762 31.823 0.403 0.000 0.996 6 V HN 1.100 nan 8.190 nan 0.000 0.425 7 T N 1.614 116.372 114.554 0.341 0.000 2.922 7 T HA 0.861 5.211 4.350 -0.000 0.000 0.285 7 T C -0.597 174.375 174.700 0.452 0.000 1.005 7 T CA -0.338 61.951 62.100 0.315 0.000 1.061 7 T CB 1.529 70.509 68.868 0.187 0.000 1.007 7 T HN 0.952 nan 8.240 nan 0.000 0.502 8 F N -1.496 118.534 119.950 0.135 0.000 3.016 8 F HA 0.591 5.118 4.527 -0.000 0.000 0.324 8 F C -0.321 175.520 175.800 0.067 0.000 1.196 8 F CA -1.823 56.228 58.000 0.087 0.000 0.929 8 F CB 1.258 40.298 39.000 0.067 0.000 1.440 8 F HN 0.675 nan 8.300 nan 0.000 0.505 9 K N 2.323 122.812 120.400 0.148 0.000 2.258 9 K HA -0.087 4.233 4.320 -0.000 0.000 0.266 9 K C 0.711 177.187 176.600 -0.207 0.000 1.204 9 K CA -0.010 56.281 56.287 0.006 0.000 1.206 9 K CB 0.210 32.794 32.500 0.139 0.000 0.854 9 K HN 0.632 nan 8.250 nan 0.000 0.453 10 K N 3.581 123.905 120.400 -0.128 0.000 3.032 10 K HA -0.139 4.181 4.320 -0.000 0.000 0.233 10 K C 0.202 176.747 176.600 -0.092 0.000 0.779 10 K CA 0.897 57.137 56.287 -0.077 0.000 0.962 10 K CB -0.678 31.794 32.500 -0.047 0.000 0.823 10 K HN 0.813 nan 8.250 nan 0.000 0.444 11 G N -1.262 106.971 108.800 -0.944 0.000 3.088 11 G HA2 0.380 4.340 3.960 -0.000 0.000 0.197 11 G HA3 0.380 4.340 3.960 -0.000 0.000 0.197 11 G C -0.848 173.867 174.900 -0.308 0.000 1.611 11 G CA -0.013 44.893 45.100 -0.323 0.000 0.771 11 G HN 0.161 nan 8.290 nan 0.000 0.789 12 V N -0.067 119.856 119.914 0.014 0.000 3.204 12 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 12 V C -1.689 174.623 176.094 0.362 0.000 1.328 12 V CA -0.746 61.720 62.300 0.276 0.000 1.035 12 V CB 2.218 34.153 31.823 0.186 0.000 1.095 12 V HN 0.490 nan 8.190 nan 0.000 0.442 13 I N 4.699 125.456 120.570 0.312 0.000 2.582 13 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 13 I C -1.451 174.726 176.117 0.100 0.000 1.066 13 I CA -0.738 60.659 61.300 0.161 0.000 1.053 13 I CB 2.058 40.120 38.000 0.104 0.000 1.241 13 I HN 0.344 nan 8.210 nan 0.000 0.421 14 L N 4.585 125.824 121.223 0.028 0.000 2.329 14 L HA 0.859 5.199 4.340 -0.000 0.000 0.279 14 L C 0.301 177.174 176.870 0.005 0.000 1.014 14 L CA -0.081 54.776 54.840 0.029 0.000 0.814 14 L CB 1.830 43.907 42.059 0.029 0.000 1.257 14 L HN 0.679 nan 8.230 nan 0.000 0.424 15 G N 0.871 109.679 108.800 0.015 0.000 2.612 15 G HA2 0.898 4.858 3.960 -0.000 0.000 0.298 15 G HA3 0.898 4.858 3.960 -0.000 0.000 0.298 15 G C -1.823 173.078 174.900 0.002 0.000 1.336 15 G CA -0.288 44.810 45.100 -0.003 0.000 0.953 15 G HN 0.844 nan 8.290 nan 0.000 0.482 16 A N 1.100 123.919 122.820 -0.002 0.000 2.608 16 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 16 A C -1.213 176.368 177.584 -0.004 0.000 1.066 16 A CA -0.728 51.311 52.037 0.004 0.000 0.676 16 A CB 1.478 20.492 19.000 0.024 0.000 1.277 16 A HN 0.888 nan 8.150 nan 0.000 0.413 17 D N 0.723 121.121 120.400 -0.003 0.000 2.255 17 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 17 D C 0.940 177.239 176.300 -0.003 0.000 1.078 17 D CA 0.187 54.181 54.000 -0.010 0.000 0.896 17 D CB 1.648 42.443 40.800 -0.009 0.000 1.194 17 D HN 0.867 nan 8.370 nan 0.000 0.429 18 L N -0.387 120.759 121.223 -0.129 0.000 2.155 18 L HA -0.178 4.162 4.340 -0.000 0.000 0.495 18 L C 0.483 177.310 176.870 -0.073 0.000 1.263 18 L CA 0.578 55.332 54.840 -0.144 0.000 3.265 18 L CB -1.104 40.739 42.059 -0.361 0.000 1.006 18 L HN 0.854 nan 8.230 nan 0.000 0.808 19 R N 0.575 121.067 120.500 -0.014 0.000 8.489 19 R HA 0.140 4.480 4.340 -0.000 0.000 0.247 19 R C -1.557 174.733 176.300 -0.016 0.000 0.818 19 R CA 0.637 56.722 56.100 -0.025 0.000 2.069 19 R CB -0.299 29.985 30.300 -0.027 0.000 1.126 19 R HN 0.401 nan 8.270 nan 0.000 1.010 20 T N 1.411 115.948 114.554 -0.028 0.000 2.847 20 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 20 T C -0.058 174.623 174.700 -0.032 0.000 0.998 20 T CA -0.382 61.710 62.100 -0.013 0.000 0.967 20 T CB 1.680 70.548 68.868 -0.001 0.000 0.954 20 T HN 0.587 nan 8.240 nan 0.000 0.441 21 T N -0.744 113.802 114.554 -0.012 0.000 2.918 21 T HA 0.746 5.096 4.350 -0.000 0.000 0.286 21 T C 0.012 174.733 174.700 0.036 0.000 1.026 21 T CA -0.938 61.157 62.100 -0.009 0.000 1.031 21 T CB 1.611 70.479 68.868 -0.000 0.000 1.046 21 T HN 0.756 nan 8.240 nan 0.000 0.479 22 T N -0.861 113.739 114.554 0.077 0.000 3.150 22 T HA 0.669 5.019 4.350 -0.000 0.000 0.383 22 T C 0.897 175.665 174.700 0.112 0.000 1.313 22 T CA -0.045 62.113 62.100 0.097 0.000 1.235 22 T CB 0.123 69.067 68.868 0.127 0.000 1.088 22 T HN 1.743 nan 8.240 nan 0.000 0.556 23 G N 2.683 111.531 108.800 0.079 0.000 2.554 23 G HA2 0.008 3.968 3.960 -0.000 0.000 0.253 23 G HA3 0.008 3.968 3.960 -0.000 0.000 0.253 23 G C 0.822 175.771 174.900 0.081 0.000 1.172 23 G CA -0.085 45.061 45.100 0.076 0.000 0.950 23 G HN 1.574 nan 8.290 nan 0.000 0.557 24 A N -0.854 122.025 122.820 0.098 0.000 2.348 24 A HA 0.612 4.932 4.320 -0.000 0.000 0.224 24 A C 0.542 178.204 177.584 0.130 0.000 1.227 24 A CA 1.104 53.196 52.037 0.091 0.000 0.885 24 A CB 0.017 19.064 19.000 0.078 0.000 0.933 24 A HN 1.543 nan 8.150 nan 0.000 0.506 25 Y N 0.568 120.877 120.300 0.014 0.000 2.313 25 Y HA 0.529 5.079 4.550 -0.000 0.000 0.332 25 Y C -0.117 175.791 175.900 0.013 0.000 1.071 25 Y CA -1.472 56.635 58.100 0.012 0.000 1.169 25 Y CB 0.512 38.978 38.460 0.011 0.000 1.192 25 Y HN 0.138 nan 8.280 nan 0.000 0.487 26 I N 7.902 128.096 120.570 -0.628 0.000 2.311 26 I HA 0.133 4.303 4.170 -0.000 0.000 0.297 26 I C 1.211 176.877 176.117 -0.751 0.000 1.131 26 I CA 0.121 61.121 61.300 -0.500 0.000 1.289 26 I CB 0.416 38.225 38.000 -0.317 0.000 1.446 26 I HN 0.919 nan 8.210 nan 0.000 0.524 27 A N 5.608 128.187 122.820 -0.402 0.000 1.883 27 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 27 A C 1.144 178.654 177.584 -0.123 0.000 1.186 27 A CA 1.655 53.593 52.037 -0.165 0.000 0.624 27 A CB -0.156 18.855 19.000 0.018 0.000 0.822 27 A HN 0.691 nan 8.150 nan 0.000 0.444 28 N N -1.551 117.084 118.700 -0.109 0.000 2.371 28 N HA 0.249 4.989 4.740 -0.000 0.000 0.291 28 N C 0.328 175.793 175.510 -0.076 0.000 1.053 28 N CA -0.391 52.619 53.050 -0.066 0.000 0.870 28 N CB 1.460 39.934 38.487 -0.022 0.000 1.503 28 N HN 0.393 nan 8.380 nan 0.000 0.485 29 R N 1.229 121.687 120.500 -0.070 0.000 2.308 29 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 29 R C 0.509 176.788 176.300 -0.036 0.000 0.898 29 R CA 0.431 56.495 56.100 -0.061 0.000 1.046 29 R CB -0.123 30.136 30.300 -0.069 0.000 1.026 29 R HN 0.205 nan 8.270 nan 0.000 0.512 30 V N -1.225 118.675 119.914 -0.023 0.000 2.940 30 V HA 0.312 4.432 4.120 -0.000 0.000 0.366 30 V C -0.066 176.029 176.094 0.002 0.000 1.353 30 V CA -0.717 61.577 62.300 -0.010 0.000 1.232 30 V CB 0.235 32.054 31.823 -0.006 0.000 1.278 30 V HN -0.004 nan 8.190 nan 0.000 0.546 31 T N 2.061 116.615 114.554 0.001 0.000 2.903 31 T HA 0.194 4.544 4.350 -0.000 0.000 0.314 31 T C -0.195 174.522 174.700 0.027 0.000 1.078 31 T CA 0.873 62.981 62.100 0.014 0.000 1.114 31 T CB 0.894 69.769 68.868 0.011 0.000 0.987 31 T HN 0.675 nan 8.240 nan 0.000 0.548 32 D N 1.089 121.515 120.400 0.043 0.000 2.464 32 D HA 0.243 4.883 4.640 -0.000 0.000 0.243 32 D C 0.276 176.621 176.300 0.076 0.000 1.104 32 D CA -0.596 53.443 54.000 0.064 0.000 0.883 32 D CB 0.610 41.459 40.800 0.081 0.000 1.050 32 D HN 0.364 nan 8.370 nan 0.000 0.524 33 K N 2.603 123.047 120.400 0.073 0.000 2.437 33 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 33 K C 0.252 176.919 176.600 0.111 0.000 1.024 33 K CA 0.027 56.359 56.287 0.076 0.000 1.148 33 K CB 0.564 33.095 32.500 0.053 0.000 0.860 33 K HN 0.317 nan 8.250 nan 0.000 0.515 34 L N 1.948 123.265 121.223 0.155 0.000 2.283 34 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 34 L C -0.417 176.671 176.870 0.363 0.000 1.033 34 L CA -0.382 54.613 54.840 0.258 0.000 0.848 34 L CB 1.211 43.409 42.059 0.232 0.000 1.226 34 L HN -0.034 nan 8.230 nan 0.000 0.429 35 T N 2.495 117.223 114.554 0.291 0.000 2.824 35 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 35 T C 0.015 174.654 174.700 -0.102 0.000 0.995 35 T CA -0.605 61.565 62.100 0.117 0.000 1.009 35 T CB 1.955 70.878 68.868 0.092 0.000 0.955 35 T HN 0.385 nan 8.240 nan 0.000 0.452 36 R N 2.452 122.580 120.500 -0.620 0.000 2.221 36 R HA 0.369 4.709 4.340 -0.000 0.000 0.327 36 R C 0.869 176.886 176.300 -0.473 0.000 1.033 36 R CA -0.164 55.228 56.100 -1.180 0.000 0.887 36 R CB 0.672 30.052 30.300 -1.532 0.000 1.057 36 R HN 0.613 nan 8.270 nan 0.000 0.455 37 V N 0.479 120.230 119.914 -0.273 0.000 3.621 37 V HA 0.303 4.423 4.120 -0.000 0.000 0.263 37 V C 0.106 176.217 176.094 0.028 0.000 1.272 37 V CA 0.316 62.584 62.300 -0.053 0.000 1.080 37 V CB -0.155 31.719 31.823 0.085 0.000 0.816 37 V HN 0.789 nan 8.190 nan 0.000 0.451 38 H N -1.194 117.791 119.070 -0.143 0.000 2.918 38 H HA 0.387 4.943 4.556 -0.000 0.000 0.303 38 H C 0.381 175.699 175.328 -0.016 0.000 1.380 38 H CA -0.024 55.993 56.048 -0.052 0.000 1.134 38 H CB 1.411 31.182 29.762 0.014 0.000 1.842 38 H HN -0.119 nan 8.280 nan 0.000 0.533 39 D N 0.597 120.839 120.400 -0.263 0.000 2.106 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.191 39 D C 0.162 176.627 176.300 0.275 0.000 0.997 39 D CA 1.592 55.583 54.000 -0.015 0.000 0.834 39 D CB 0.247 41.006 40.800 -0.068 0.000 0.956 39 D HN 0.315 nan 8.370 nan 0.000 0.448 40 K N -0.366 120.240 120.400 0.344 0.000 2.758 40 K HA 0.274 4.594 4.320 -0.000 0.000 0.208 40 K C -0.774 176.101 176.600 0.459 0.000 1.091 40 K CA -0.216 56.329 56.287 0.430 0.000 1.059 40 K CB 1.090 33.814 32.500 0.373 0.000 0.801 40 K HN -0.031 nan 8.250 nan 0.000 0.470 41 I N 0.569 121.425 120.570 0.476 0.000 2.468 41 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 41 I C -1.010 175.360 176.117 0.423 0.000 1.039 41 I CA -0.418 61.120 61.300 0.397 0.000 1.074 41 I CB 0.847 38.997 38.000 0.250 0.000 1.228 41 I HN 0.020 nan 8.210 nan 0.000 0.436 42 W N 5.385 126.780 121.300 0.159 0.000 3.021 42 W HA 0.794 5.454 4.660 0.000 0.000 0.337 42 W C -0.522 176.066 176.519 0.115 0.000 1.171 42 W CA -0.735 56.694 57.345 0.141 0.000 1.060 42 W CB 1.409 30.937 29.460 0.112 0.000 1.472 42 W HN 0.627 nan 8.180 nan 0.000 0.594 43 C N -0.834 118.667 119.300 0.336 0.000 3.241 43 C HA 0.856 5.316 4.460 -0.000 0.000 0.312 43 C C -0.860 174.207 174.990 0.127 0.000 1.350 43 C CA -1.089 58.006 59.018 0.128 0.000 1.415 43 C CB 0.842 28.546 27.740 -0.060 0.000 1.770 43 C HN 0.639 nan 8.230 nan 0.000 0.466 44 C N 2.153 121.476 119.300 0.039 0.000 2.322 44 C HA 0.716 5.176 4.460 -0.000 0.000 0.324 44 C C 0.282 175.274 174.990 0.004 0.000 1.284 44 C CA -0.343 58.700 59.018 0.043 0.000 1.606 44 C CB 0.037 27.796 27.740 0.031 0.000 2.251 44 C HN 0.929 nan 8.230 nan 0.000 0.502 45 R N 2.256 122.774 120.500 0.031 0.000 2.294 45 R HA 0.628 4.968 4.340 -0.000 0.000 0.319 45 R C -0.106 176.209 176.300 0.025 0.000 0.984 45 R CA 0.107 56.222 56.100 0.025 0.000 0.861 45 R CB 1.536 31.867 30.300 0.052 0.000 1.104 45 R HN 0.883 nan 8.270 nan 0.000 0.451 46 S N 1.106 116.817 115.700 0.018 0.000 2.595 46 S HA 0.902 5.372 4.470 -0.000 0.000 0.281 46 S C 0.193 174.808 174.600 0.025 0.000 1.117 46 S CA -0.074 58.138 58.200 0.021 0.000 0.873 46 S CB 2.399 65.607 63.200 0.014 0.000 1.108 46 S HN 0.934 nan 8.310 nan 0.000 0.477 47 G N 1.193 110.009 108.800 0.026 0.000 2.451 47 G HA2 0.038 3.998 3.960 -0.000 0.000 0.208 47 G HA3 0.038 3.998 3.960 -0.000 0.000 0.208 47 G C -0.088 174.831 174.900 0.032 0.000 1.248 47 G CA -0.272 44.845 45.100 0.029 0.000 0.989 47 G HN 1.906 nan 8.290 nan 0.000 0.559 48 S N 0.746 116.466 115.700 0.034 0.000 2.533 48 S HA 0.516 4.986 4.470 -0.000 0.000 0.282 48 S C 1.752 176.375 174.600 0.039 0.000 1.304 48 S CA 0.742 58.963 58.200 0.034 0.000 1.063 48 S CB 0.885 64.104 63.200 0.033 0.000 0.881 48 S HN 2.134 nan 8.310 nan 0.000 0.493 49 A N 5.751 128.593 122.820 0.036 0.000 1.858 49 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 49 A C 2.439 180.047 177.584 0.041 0.000 1.190 49 A CA 1.816 53.876 52.037 0.039 0.000 0.617 49 A CB -1.540 17.481 19.000 0.035 0.000 0.827 49 A HN 1.271 nan 8.150 nan 0.000 0.443 50 A N -0.086 122.755 122.820 0.036 0.000 1.908 50 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 50 A C 1.805 179.412 177.584 0.038 0.000 1.181 50 A CA 2.051 54.108 52.037 0.033 0.000 0.627 50 A CB -0.660 18.356 19.000 0.027 0.000 0.818 50 A HN 0.479 nan 8.150 nan 0.000 0.445 51 D N -0.437 119.988 120.400 0.041 0.000 2.097 51 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 51 D C 2.406 178.748 176.300 0.070 0.000 0.989 51 D CA 2.280 56.310 54.000 0.050 0.000 0.827 51 D CB -0.724 40.104 40.800 0.047 0.000 0.966 51 D HN 0.624 nan 8.370 nan 0.000 0.456 52 T N -1.237 113.361 114.554 0.074 0.000 2.777 52 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 52 T C 1.971 176.737 174.700 0.111 0.000 1.040 52 T CA 0.981 63.141 62.100 0.101 0.000 1.141 52 T CB -0.374 68.543 68.868 0.083 0.000 0.868 52 T HN 0.129 nan 8.240 nan 0.000 0.444 53 Q N 1.080 120.927 119.800 0.079 0.000 2.050 53 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 53 Q C 2.853 178.890 176.000 0.061 0.000 0.980 53 Q CA 1.570 57.414 55.803 0.068 0.000 0.840 53 Q CB -0.507 28.259 28.738 0.048 0.000 0.898 53 Q HN 0.721 nan 8.270 nan 0.000 0.424 54 A N 0.553 123.403 122.820 0.050 0.000 1.902 54 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 54 A C 2.006 179.616 177.584 0.044 0.000 1.181 54 A CA 1.300 53.358 52.037 0.034 0.000 0.623 54 A CB -0.565 18.450 19.000 0.026 0.000 0.818 54 A HN 0.293 nan 8.150 nan 0.000 0.443 55 I N -0.191 120.428 120.570 0.081 0.000 2.252 55 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 55 I C 2.908 179.067 176.117 0.070 0.000 1.102 55 I CA 1.197 62.556 61.300 0.098 0.000 1.385 55 I CB -0.270 37.848 38.000 0.197 0.000 1.064 55 I HN 0.330 nan 8.210 nan 0.000 0.414 56 A N 0.330 123.243 122.820 0.155 0.000 1.858 56 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 56 A C 1.999 179.598 177.584 0.024 0.000 1.190 56 A CA 2.243 54.369 52.037 0.148 0.000 0.617 56 A CB -0.854 18.262 19.000 0.194 0.000 0.827 56 A HN 0.362 nan 8.150 nan 0.000 0.443 57 D N -0.038 120.379 120.400 0.028 0.000 2.190 57 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 57 D C 1.767 178.067 176.300 0.000 0.000 0.992 57 D CA 0.988 54.993 54.000 0.008 0.000 0.854 57 D CB -0.230 40.571 40.800 0.002 0.000 0.936 57 D HN 0.372 nan 8.370 nan 0.000 0.462 58 I N 0.249 120.810 120.570 -0.016 0.000 2.286 58 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 58 I C 2.391 178.528 176.117 0.033 0.000 1.104 58 I CA 0.548 61.842 61.300 -0.011 0.000 1.397 58 I CB -0.807 37.191 38.000 -0.003 0.000 1.072 58 I HN -0.065 nan 8.210 nan 0.000 0.417 59 V N 0.841 120.697 119.914 -0.098 0.000 2.407 59 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 59 V C 2.603 178.643 176.094 -0.089 0.000 1.055 59 V CA 1.887 64.063 62.300 -0.207 0.000 1.049 59 V CB -0.741 30.605 31.823 -0.796 0.000 0.662 59 V HN 0.493 nan 8.190 nan 0.000 0.455 60 Q N -0.665 119.101 119.800 -0.057 0.000 2.084 60 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 60 Q C 2.253 178.257 176.000 0.008 0.000 0.978 60 Q CA 2.353 58.148 55.803 -0.014 0.000 0.844 60 Q CB -0.377 28.355 28.738 -0.010 0.000 0.898 60 Q HN 0.785 nan 8.270 nan 0.000 0.426 61 Y N 0.223 120.469 120.300 -0.090 0.000 2.114 61 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 61 Y C 2.139 177.987 175.900 -0.088 0.000 1.143 61 Y CA 2.207 60.237 58.100 -0.116 0.000 1.135 61 Y CB -0.553 37.787 38.460 -0.200 0.000 0.980 61 Y HN 0.270 nan 8.280 nan 0.000 0.499 62 H N 0.424 119.365 119.070 -0.215 0.000 2.352 62 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 62 H C 2.346 177.564 175.328 -0.182 0.000 1.097 62 H CA 2.074 57.966 56.048 -0.259 0.000 1.311 62 H CB -0.391 29.345 29.762 -0.044 0.000 1.377 62 H HN 0.421 nan 8.280 nan 0.000 0.504 63 L N 0.286 121.509 121.223 -0.001 0.000 2.156 63 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 63 L C 2.548 179.448 176.870 0.050 0.000 1.095 63 L CA 0.986 55.824 54.840 -0.005 0.000 0.770 63 L CB -0.314 41.707 42.059 -0.064 0.000 0.914 63 L HN 0.285 nan 8.230 nan 0.000 0.439 64 E N 0.762 120.949 120.200 -0.021 0.000 2.106 64 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 64 E C 2.208 178.757 176.600 -0.086 0.000 0.984 64 E CA 1.035 57.421 56.400 -0.023 0.000 0.806 64 E CB 0.046 29.704 29.700 -0.070 0.000 0.750 64 E HN 0.280 nan 8.360 nan 0.000 0.458 65 L N 0.206 121.302 121.223 -0.211 0.000 2.109 65 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 65 L C 2.142 178.925 176.870 -0.146 0.000 1.086 65 L CA 1.615 56.321 54.840 -0.224 0.000 0.760 65 L CB -0.792 41.048 42.059 -0.366 0.000 0.910 65 L HN 0.275 nan 8.230 nan 0.000 0.437 66 Y N -0.028 120.187 120.300 -0.141 0.000 2.128 66 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 66 Y C 2.353 178.179 175.900 -0.123 0.000 1.154 66 Y CA 2.505 60.569 58.100 -0.060 0.000 1.149 66 Y CB -0.558 37.914 38.460 0.020 0.000 0.976 66 Y HN 0.196 nan 8.280 nan 0.000 0.505 67 T N -0.354 114.282 114.554 0.136 0.000 2.569 67 T HA -0.244 4.106 4.350 -0.000 0.000 0.263 67 T C 2.028 176.661 174.700 -0.112 0.000 1.074 67 T CA 2.124 64.275 62.100 0.086 0.000 1.176 67 T CB -0.752 68.229 68.868 0.187 0.000 0.863 67 T HN 0.415 nan 8.240 nan 0.000 0.410 68 S N 1.553 117.178 115.700 -0.123 0.000 2.414 68 S HA -0.293 4.177 4.470 -0.000 0.000 0.241 68 S C 2.155 176.592 174.600 -0.271 0.000 1.079 68 S CA 1.862 59.964 58.200 -0.163 0.000 1.087 68 S CB -0.490 62.616 63.200 -0.158 0.000 0.927 68 S HN 0.621 nan 8.310 nan 0.000 0.456 69 Q N -1.258 118.236 119.800 -0.511 0.000 2.200 69 Q HA 0.143 4.483 4.340 -0.000 0.000 0.197 69 Q C 0.133 175.669 176.000 -0.774 0.000 0.953 69 Q CA 0.654 55.985 55.803 -0.787 0.000 0.851 69 Q CB 0.113 28.031 28.738 -1.367 0.000 0.938 69 Q HN 0.622 nan 8.270 nan 0.000 0.488 73 T N 3.292 117.972 114.554 0.210 0.000 2.867 73 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 73 T C -1.866 172.954 174.700 0.200 0.000 0.989 73 T CA 0.068 62.302 62.100 0.223 0.000 1.159 73 T CB 0.992 69.978 68.868 0.197 0.000 0.928 73 T HN 0.484 nan 8.240 nan 0.000 0.538 74 P HA 0.294 nan 4.420 nan 0.000 0.284 74 P C -0.331 176.839 177.300 -0.216 0.000 1.258 74 P CA -0.686 62.232 63.100 -0.303 0.000 0.824 74 P CB 0.950 32.193 31.700 -0.761 0.000 1.038 75 S N 0.361 115.942 115.700 -0.198 0.000 2.645 75 S HA 0.176 4.646 4.470 -0.000 0.000 0.266 75 S C 1.280 175.806 174.600 -0.124 0.000 1.258 75 S CA -0.194 57.940 58.200 -0.110 0.000 0.990 75 S CB -0.182 62.970 63.200 -0.079 0.000 0.967 75 S HN 0.463 nan 8.310 nan 0.000 0.556 76 T N 0.625 115.158 114.554 -0.035 0.000 2.821 76 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 76 T C 1.640 176.254 174.700 -0.144 0.000 1.046 76 T CA 1.509 63.617 62.100 0.014 0.000 1.139 76 T CB -0.511 68.457 68.868 0.167 0.000 0.871 76 T HN 0.828 nan 8.240 nan 0.000 0.454 77 E N 0.586 120.676 120.200 -0.182 0.000 2.118 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 77 E C 2.013 178.376 176.600 -0.395 0.000 0.992 77 E CA 1.378 57.500 56.400 -0.465 0.000 0.804 77 E CB -0.076 29.518 29.700 -0.176 0.000 0.741 77 E HN 0.380 nan 8.360 nan 0.000 0.458 78 T N 0.370 114.757 114.554 -0.277 0.000 2.737 78 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 78 T C 1.843 176.384 174.700 -0.265 0.000 1.038 78 T CA 1.319 63.246 62.100 -0.288 0.000 1.144 78 T CB -0.292 68.336 68.868 -0.399 0.000 0.866 78 T HN 0.349 nan 8.240 nan 0.000 0.434 79 A N 1.329 124.013 122.820 -0.225 0.000 1.978 79 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 79 A C 2.574 180.179 177.584 0.034 0.000 1.170 79 A CA 1.867 53.842 52.037 -0.102 0.000 0.636 79 A CB -0.959 18.037 19.000 -0.007 0.000 0.810 79 A HN 0.512 nan 8.150 nan 0.000 0.448 80 A N -0.911 121.840 122.820 -0.115 0.000 1.930 80 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 80 A C 2.457 180.000 177.584 -0.068 0.000 1.175 80 A CA 2.000 53.967 52.037 -0.117 0.000 0.627 80 A CB -0.914 17.712 19.000 -0.624 0.000 0.815 80 A HN 0.565 nan 8.150 nan 0.000 0.443 81 S N -0.475 115.125 115.700 -0.166 0.000 2.356 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 81 S C 1.904 176.456 174.600 -0.081 0.000 1.032 81 S CA 1.746 59.868 58.200 -0.130 0.000 1.005 81 S CB -0.485 62.617 63.200 -0.163 0.000 0.867 81 S HN 0.300 nan 8.310 nan 0.000 0.449 82 V N 1.051 120.897 119.914 -0.112 0.000 2.407 82 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 82 V C 2.086 178.131 176.094 -0.083 0.000 1.055 82 V CA 1.785 63.996 62.300 -0.148 0.000 1.049 82 V CB -0.896 30.789 31.823 -0.230 0.000 0.662 82 V HN 0.453 nan 8.190 nan 0.000 0.455 83 F N 0.747 120.674 119.950 -0.039 0.000 2.075 83 F HA -0.132 4.395 4.527 0.000 0.000 0.297 83 F C 2.524 178.329 175.800 0.008 0.000 1.113 83 F CA 2.013 60.014 58.000 0.001 0.000 1.218 83 F CB -0.537 38.465 39.000 0.002 0.000 0.984 83 F HN 0.008 nan 8.300 nan 0.000 0.472 84 K N 0.673 121.192 120.400 0.198 0.000 2.103 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 84 K C 1.961 178.623 176.600 0.102 0.000 1.048 84 K CA 1.851 58.205 56.287 0.110 0.000 0.930 84 K CB -0.294 32.218 32.500 0.020 0.000 0.716 84 K HN 0.182 nan 8.250 nan 0.000 0.444 85 E N 0.907 121.141 120.200 0.057 0.000 2.031 85 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 85 E C 2.179 178.839 176.600 0.100 0.000 0.994 85 E CA 1.204 57.637 56.400 0.055 0.000 0.800 85 E CB -0.256 29.435 29.700 -0.015 0.000 0.752 85 E HN 0.322 nan 8.360 nan 0.000 0.447 86 L N -0.514 120.757 121.223 0.081 0.000 2.017 86 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 86 L C 2.591 179.528 176.870 0.113 0.000 1.073 86 L CA 1.206 56.100 54.840 0.089 0.000 0.745 86 L CB -0.427 41.679 42.059 0.079 0.000 0.894 86 L HN 0.304 nan 8.230 nan 0.000 0.432 87 C N -1.487 117.902 119.300 0.148 0.000 2.425 87 C HA -0.213 4.247 4.460 -0.000 0.000 0.277 87 C C 2.730 177.802 174.990 0.137 0.000 1.280 87 C CA 0.574 59.677 59.018 0.141 0.000 1.744 87 C CB -0.728 27.107 27.740 0.159 0.000 1.989 87 C HN 0.537 nan 8.230 nan 0.000 0.491 88 Y N 1.730 122.052 120.300 0.037 0.000 2.206 88 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 88 Y C 2.389 178.300 175.900 0.019 0.000 1.123 88 Y CA 1.887 60.000 58.100 0.023 0.000 1.142 88 Y CB -0.274 38.193 38.460 0.012 0.000 1.006 88 Y HN 0.155 nan 8.280 nan 0.000 0.518 89 E N 0.448 120.720 120.200 0.119 0.000 2.204 89 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 89 E C 0.635 177.205 176.600 -0.050 0.000 0.990 89 E CA 1.179 57.591 56.400 0.019 0.000 0.821 89 E CB -0.165 29.592 29.700 0.095 0.000 0.750 89 E HN 0.457 nan 8.360 nan 0.000 0.477 90 N N -0.196 118.488 118.700 -0.027 0.000 2.282 90 N HA 0.011 4.751 4.740 -0.000 0.000 0.240 90 N C 0.622 176.109 175.510 -0.037 0.000 1.182 90 N CA 0.081 53.116 53.050 -0.025 0.000 0.874 90 N CB 0.583 39.076 38.487 0.010 0.000 1.126 90 N HN 0.232 nan 8.380 nan 0.000 0.516 91 K N -0.137 120.214 120.400 -0.082 0.000 2.127 91 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 91 K C 0.344 176.916 176.600 -0.047 0.000 1.047 91 K CA 1.074 57.321 56.287 -0.068 0.000 0.927 91 K CB 0.012 32.433 32.500 -0.131 0.000 0.716 91 K HN -0.024 nan 8.250 nan 0.000 0.450 95 L N 0.707 121.936 121.223 0.011 0.000 2.401 95 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 95 L C -0.491 176.394 176.870 0.025 0.000 0.991 95 L CA -0.351 54.504 54.840 0.024 0.000 0.818 95 L CB 2.574 44.655 42.059 0.036 0.000 1.321 95 L HN -0.153 nan 8.230 nan 0.000 0.413 96 T N 2.052 116.625 114.554 0.031 0.000 3.226 96 T HA 0.634 4.984 4.350 -0.000 0.000 0.378 96 T C -0.579 174.144 174.700 0.037 0.000 1.380 96 T CA -0.412 61.706 62.100 0.030 0.000 1.396 96 T CB 0.981 69.864 68.868 0.025 0.000 1.044 96 T HN 0.598 nan 8.240 nan 0.000 0.586 97 A N 1.472 124.318 122.820 0.044 0.000 2.381 97 A HA 0.856 5.176 4.320 -0.000 0.000 0.299 97 A C 0.056 177.664 177.584 0.041 0.000 1.049 97 A CA -0.885 51.181 52.037 0.049 0.000 0.715 97 A CB 1.447 20.490 19.000 0.071 0.000 1.222 97 A HN 0.707 nan 8.150 nan 0.000 0.428 98 G N 2.137 110.953 108.800 0.026 0.000 2.533 98 G HA2 0.561 4.521 3.960 -0.000 0.000 0.310 98 G HA3 0.561 4.521 3.960 -0.000 0.000 0.310 98 G C -0.744 174.149 174.900 -0.013 0.000 1.266 98 G CA -0.242 44.867 45.100 0.016 0.000 0.967 98 G HN 0.491 nan 8.290 nan 0.000 0.493 99 I N 2.910 123.453 120.570 -0.046 0.000 2.474 99 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 99 I C -0.261 175.774 176.117 -0.138 0.000 1.005 99 I CA -1.027 60.188 61.300 -0.143 0.000 1.113 99 I CB 1.969 39.776 38.000 -0.321 0.000 1.289 99 I HN 0.308 nan 8.210 nan 0.000 0.436 100 I N 5.964 126.459 120.570 -0.125 0.000 2.362 100 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 100 I C -0.448 175.624 176.117 -0.075 0.000 0.994 100 I CA -0.756 60.506 61.300 -0.063 0.000 1.158 100 I CB 1.935 39.925 38.000 -0.017 0.000 1.315 100 I HN 0.131 nan 8.210 nan 0.000 0.451 101 V N 5.998 125.903 119.914 -0.016 0.000 2.370 101 V HA 0.735 4.855 4.120 -0.000 0.000 0.283 101 V C 0.144 176.347 176.094 0.181 0.000 1.023 101 V CA -0.449 61.883 62.300 0.052 0.000 0.857 101 V CB 1.340 33.202 31.823 0.064 0.000 0.985 101 V HN 0.810 nan 8.190 nan 0.000 0.443 102 A N 3.637 126.574 122.820 0.194 0.000 2.393 102 A HA 0.992 5.311 4.320 -0.000 0.000 0.306 102 A C -0.054 177.681 177.584 0.252 0.000 1.050 102 A CA -0.111 52.048 52.037 0.204 0.000 0.724 102 A CB 1.945 21.042 19.000 0.162 0.000 1.248 102 A HN 1.166 nan 8.150 nan 0.000 0.424 103 G N -0.377 108.563 108.800 0.234 0.000 2.690 103 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 103 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 103 G C -1.930 173.101 174.900 0.218 0.000 1.399 103 G CA -0.464 44.786 45.100 0.252 0.000 0.890 103 G HN 0.999 nan 8.290 nan 0.000 0.485 104 Y N 1.178 121.554 120.300 0.128 0.000 2.335 104 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 104 Y C 0.147 176.094 175.900 0.079 0.000 0.977 104 Y CA -0.398 57.748 58.100 0.075 0.000 1.114 104 Y CB 2.113 40.604 38.460 0.052 0.000 1.182 104 Y HN 0.711 nan 8.280 nan 0.000 0.463 105 D N 1.488 121.432 120.400 -0.759 0.000 3.435 105 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 105 D C 0.398 176.158 176.300 -0.900 0.000 1.157 105 D CA 0.726 54.401 54.000 -0.541 0.000 1.322 105 D CB 0.339 40.986 40.800 -0.254 0.000 0.924 105 D HN 0.659 nan 8.370 nan 0.000 0.180 106 N N 0.480 119.100 118.700 -0.133 0.000 2.696 106 N HA -0.382 4.358 4.740 -0.000 0.000 0.241 106 N C 0.722 176.141 175.510 -0.152 0.000 1.107 106 N CA 1.762 54.746 53.050 -0.109 0.000 0.932 106 N CB -0.531 37.911 38.487 -0.074 0.000 1.163 106 N HN 0.600 nan 8.380 nan 0.000 0.595 107 K N -1.407 118.824 120.400 -0.282 0.000 3.004 107 K HA -0.234 4.086 4.320 -0.000 0.000 0.165 107 K C 0.345 176.799 176.600 -0.243 0.000 0.948 107 K CA 2.007 58.123 56.287 -0.286 0.000 0.428 107 K CB -1.639 30.802 32.500 -0.098 0.000 0.735 107 K HN 0.332 nan 8.250 nan 0.000 0.723 108 G N 1.438 110.191 108.800 -0.077 0.000 2.379 108 G HA2 0.583 4.543 3.960 -0.000 0.000 0.327 108 G HA3 0.583 4.543 3.960 -0.000 0.000 0.327 108 G C -1.350 173.548 174.900 -0.004 0.000 1.145 108 G CA -0.317 44.782 45.100 -0.002 0.000 0.905 108 G HN 0.432 nan 8.290 nan 0.000 0.466 109 E N 0.290 120.506 120.200 0.027 0.000 2.314 109 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 109 E C -1.369 175.219 176.600 -0.020 0.000 0.884 109 E CA -0.733 55.654 56.400 -0.022 0.000 0.753 109 E CB 3.184 32.907 29.700 0.039 0.000 1.213 109 E HN 0.262 nan 8.360 nan 0.000 0.432 110 V N 2.981 122.776 119.914 -0.198 0.000 2.577 110 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 110 V C -1.504 174.354 176.094 -0.394 0.000 1.042 110 V CA -0.775 61.436 62.300 -0.148 0.000 0.872 110 V CB 1.040 32.824 31.823 -0.064 0.000 0.998 110 V HN 0.578 nan 8.190 nan 0.000 0.423 111 Y N 1.593 121.896 120.300 0.005 0.000 2.409 111 Y HA 0.649 5.199 4.550 -0.000 0.000 0.343 111 Y C 0.390 176.281 175.900 -0.016 0.000 0.973 111 Y CA -0.584 57.515 58.100 -0.002 0.000 1.064 111 Y CB 2.397 40.855 38.460 -0.004 0.000 1.207 111 Y HN 0.525 nan 8.280 nan 0.000 0.452 112 T N 4.560 119.192 114.554 0.130 0.000 2.807 112 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 112 T C -0.951 173.823 174.700 0.124 0.000 0.993 112 T CA -0.488 61.662 62.100 0.083 0.000 0.970 112 T CB 0.241 69.133 68.868 0.041 0.000 0.950 112 T HN 0.499 nan 8.240 nan 0.000 0.441 113 I N 8.483 129.094 120.570 0.068 0.000 2.428 113 I HA 0.349 4.519 4.170 -0.000 0.000 0.279 113 I C -2.002 174.162 176.117 0.078 0.000 1.040 113 I CA -2.120 59.227 61.300 0.077 0.000 1.171 113 I CB 1.873 39.898 38.000 0.041 0.000 1.312 113 I HN 0.446 nan 8.210 nan 0.000 0.470 114 P HA 0.132 nan 4.420 nan 0.000 0.277 114 P C 0.891 178.241 177.300 0.082 0.000 1.271 114 P CA -0.531 62.624 63.100 0.091 0.000 0.795 114 P CB 1.344 33.108 31.700 0.108 0.000 1.101 115 L N 0.774 122.033 121.223 0.061 0.000 2.089 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 115 L C 2.736 179.644 176.870 0.064 0.000 1.079 115 L CA 2.579 57.451 54.840 0.053 0.000 0.758 115 L CB -2.118 39.962 42.059 0.035 0.000 0.891 115 L HN 0.606 nan 8.230 nan 0.000 0.433 116 G N -1.924 106.924 108.800 0.081 0.000 2.432 116 G HA2 0.092 4.052 3.960 -0.000 0.000 0.219 116 G HA3 0.092 4.052 3.960 -0.000 0.000 0.219 116 G C 1.252 176.238 174.900 0.143 0.000 1.135 116 G CA 0.884 46.041 45.100 0.096 0.000 0.767 116 G HN 0.718 nan 8.290 nan 0.000 0.550 117 G N -0.970 107.923 108.800 0.155 0.000 2.154 117 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.186 117 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.186 117 G C 0.477 175.478 174.900 0.167 0.000 1.000 117 G CA 0.688 45.909 45.100 0.200 0.000 0.664 117 G HN 1.422 nan 8.290 nan 0.000 0.513 118 S N -0.814 114.954 115.700 0.113 0.000 2.632 118 S HA 0.799 5.269 4.470 -0.000 0.000 0.267 118 S C 0.194 174.718 174.600 -0.127 0.000 1.276 118 S CA -0.067 58.118 58.200 -0.024 0.000 0.998 118 S CB 2.423 65.634 63.200 0.019 0.000 0.953 118 S HN 1.381 nan 8.310 nan 0.000 0.547 119 V N 1.167 120.883 119.914 -0.330 0.000 2.604 119 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 119 V C -0.759 175.020 176.094 -0.525 0.000 1.043 119 V CA -0.716 61.432 62.300 -0.254 0.000 0.888 119 V CB 1.244 33.010 31.823 -0.095 0.000 0.995 119 V HN 0.967 nan 8.190 nan 0.000 0.429 120 H N 2.685 121.805 119.070 0.084 0.000 2.840 120 H HA 0.452 5.008 4.556 -0.000 0.000 0.340 120 H C -0.884 174.445 175.328 0.002 0.000 1.004 120 H CA -0.692 55.378 56.048 0.036 0.000 1.288 120 H CB 2.627 32.385 29.762 -0.006 0.000 1.607 120 H HN 0.692 nan 8.280 nan 0.000 0.522 121 K N 4.530 124.948 120.400 0.030 0.000 2.211 121 K HA 0.575 4.895 4.320 -0.000 0.000 0.275 121 K C -1.092 175.404 176.600 -0.173 0.000 1.024 121 K CA -0.360 55.780 56.287 -0.245 0.000 0.887 121 K CB 0.630 32.963 32.500 -0.279 0.000 1.084 121 K HN 0.478 nan 8.250 nan 0.000 0.463 122 L N 4.125 125.213 121.223 -0.224 0.000 2.491 122 L HA 0.404 4.744 4.340 -0.000 0.000 0.254 122 L C -2.085 174.698 176.870 -0.145 0.000 1.048 122 L CA -2.185 52.554 54.840 -0.168 0.000 0.855 122 L CB 1.962 43.892 42.059 -0.214 0.000 1.466 122 L HN 0.436 nan 8.230 nan 0.000 0.409 123 P HA -0.069 nan 4.420 nan 0.000 0.219 123 P C -1.207 176.079 177.300 -0.024 0.000 1.150 123 P CA 1.259 64.378 63.100 0.031 0.000 0.814 123 P CB 0.112 31.920 31.700 0.180 0.000 0.787 124 Y N -3.841 116.239 120.300 -0.366 0.000 2.677 124 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 124 Y C -2.100 173.661 175.900 -0.231 0.000 1.196 124 Y CA -1.914 55.994 58.100 -0.320 0.000 1.059 124 Y CB 0.529 38.649 38.460 -0.567 0.000 1.315 124 Y HN -0.135 nan 8.280 nan 0.000 0.455 125 A N 3.437 126.100 122.820 -0.261 0.000 2.517 125 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 125 A C -1.635 175.865 177.584 -0.140 0.000 1.050 125 A CA -0.558 51.279 52.037 -0.333 0.000 0.694 125 A CB 1.329 20.205 19.000 -0.206 0.000 1.277 125 A HN 1.264 nan 8.150 nan 0.000 0.400 126 I N -1.054 119.400 120.570 -0.193 0.000 2.750 126 I HA 0.990 5.160 4.170 -0.000 0.000 0.308 126 I C -0.081 175.972 176.117 -0.106 0.000 1.016 126 I CA -0.999 60.223 61.300 -0.130 0.000 1.098 126 I CB 1.107 38.996 38.000 -0.186 0.000 1.279 126 I HN 1.426 nan 8.210 nan 0.000 0.454 127 A N 2.122 124.910 122.820 -0.052 0.000 2.601 127 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 127 A C -0.288 177.295 177.584 -0.002 0.000 1.075 127 A CA -0.074 51.955 52.037 -0.012 0.000 0.671 127 A CB 0.860 19.855 19.000 -0.009 0.000 1.277 127 A HN 2.506 nan 8.150 nan 0.000 0.417 128 G N -0.681 108.124 108.800 0.009 0.000 2.555 128 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 128 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 128 G C 0.803 175.702 174.900 -0.002 0.000 1.275 128 G CA 0.399 45.504 45.100 0.009 0.000 0.871 128 G HN 2.253 nan 8.290 nan 0.000 0.603 129 S N -0.661 115.040 115.700 0.002 0.000 2.365 129 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 129 S C 2.571 177.129 174.600 -0.069 0.000 1.039 129 S CA 2.348 60.536 58.200 -0.020 0.000 1.033 129 S CB -0.724 62.493 63.200 0.029 0.000 0.887 129 S HN 2.268 nan 8.310 nan 0.000 0.447 130 G N 1.348 110.166 108.800 0.030 0.000 2.598 130 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 130 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 130 G C 1.574 176.491 174.900 0.029 0.000 1.131 130 G CA 0.878 46.047 45.100 0.114 0.000 0.785 130 G HN 0.774 nan 8.290 nan 0.000 0.539 131 S N 1.132 116.821 115.700 -0.019 0.000 2.419 131 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 131 S C 2.420 177.065 174.600 0.076 0.000 1.016 131 S CA 2.041 60.238 58.200 -0.004 0.000 0.974 131 S CB -0.895 62.299 63.200 -0.008 0.000 0.786 131 S HN 0.465 nan 8.310 nan 0.000 0.492 132 T N -0.975 113.556 114.554 -0.038 0.000 2.833 132 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 132 T C 1.300 176.009 174.700 0.016 0.000 1.054 132 T CA 0.852 62.950 62.100 -0.003 0.000 1.135 132 T CB -0.829 67.808 68.868 -0.386 0.000 0.869 132 T HN 0.386 nan 8.240 nan 0.000 0.466 133 F N 1.939 122.003 119.950 0.190 0.000 2.558 133 F HA 0.312 4.839 4.527 -0.000 0.000 0.298 133 F C 1.588 177.490 175.800 0.170 0.000 1.119 133 F CA -0.768 57.315 58.000 0.139 0.000 1.451 133 F CB -0.568 38.532 39.000 0.166 0.000 1.091 133 F HN 0.323 nan 8.300 nan 0.000 0.563 134 I N -5.314 115.443 120.570 0.313 0.000 3.762 134 I HA 0.221 4.391 4.170 -0.000 0.000 0.333 134 I C 1.054 177.299 176.117 0.213 0.000 1.566 134 I CA -0.310 61.142 61.300 0.253 0.000 1.129 134 I CB -1.070 37.019 38.000 0.149 0.000 1.218 134 I HN -0.120 nan 8.210 nan 0.000 0.456 135 Y N 2.202 122.599 120.300 0.162 0.000 2.163 135 Y HA 0.011 4.561 4.550 -0.000 0.000 0.288 135 Y C 2.601 178.609 175.900 0.179 0.000 1.136 135 Y CA 2.203 60.389 58.100 0.144 0.000 1.147 135 Y CB -0.389 38.113 38.460 0.069 0.000 0.987 135 Y HN 0.356 nan 8.280 nan 0.000 0.509 136 G N -1.622 107.373 108.800 0.325 0.000 2.422 136 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 136 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 136 G C 1.507 176.553 174.900 0.242 0.000 1.146 136 G CA 0.918 46.164 45.100 0.243 0.000 0.769 136 G HN 0.470 nan 8.290 nan 0.000 0.547 137 Y N 0.920 121.321 120.300 0.168 0.000 2.089 137 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 137 Y C 2.937 178.963 175.900 0.210 0.000 1.139 137 Y CA 1.700 59.900 58.100 0.165 0.000 1.123 137 Y CB -0.585 37.968 38.460 0.154 0.000 0.980 137 Y HN 0.230 nan 8.280 nan 0.000 0.493 138 C N 0.319 119.840 119.300 0.368 0.000 2.413 138 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 138 C C 2.472 177.633 174.990 0.284 0.000 1.248 138 C CA 1.604 60.865 59.018 0.406 0.000 1.742 138 C CB -1.294 26.687 27.740 0.402 0.000 2.017 138 C HN 0.718 nan 8.230 nan 0.000 0.481 139 D N 0.395 120.950 120.400 0.259 0.000 2.178 139 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 139 D C 2.135 178.500 176.300 0.108 0.000 0.980 139 D CA 1.106 55.245 54.000 0.231 0.000 0.842 139 D CB 0.001 40.928 40.800 0.213 0.000 0.948 139 D HN 0.308 nan 8.370 nan 0.000 0.472 140 K N -0.308 120.110 120.400 0.030 0.000 2.400 140 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 140 K C 0.866 177.372 176.600 -0.157 0.000 1.033 140 K CA 0.406 56.660 56.287 -0.056 0.000 1.021 140 K CB 0.162 32.625 32.500 -0.063 0.000 0.808 140 K HN 0.199 nan 8.250 nan 0.000 0.505 141 N N -0.488 118.091 118.700 -0.203 0.000 2.332 141 N HA 0.035 4.775 4.740 -0.000 0.000 0.190 141 N C -0.031 175.182 175.510 -0.496 0.000 1.117 141 N CA -0.263 52.616 53.050 -0.284 0.000 0.883 141 N CB 0.217 38.532 38.487 -0.286 0.000 1.089 141 N HN -0.001 nan 8.380 nan 0.000 0.480 142 F N 2.193 121.690 119.950 -0.754 0.000 2.506 142 F HA 0.329 4.856 4.527 -0.000 0.000 0.351 142 F C 0.191 175.642 175.800 -0.582 0.000 1.136 142 F CA -0.122 57.194 58.000 -1.140 0.000 1.298 142 F CB 0.482 38.774 39.000 -1.179 0.000 1.145 142 F HN -0.204 nan 8.300 nan 0.000 0.593 143 R N 3.757 123.227 120.500 -1.718 0.000 2.626 143 R HA 0.219 4.559 4.340 -0.000 0.000 0.274 143 R C -1.152 174.295 176.300 -1.422 0.000 1.031 143 R CA -1.009 54.379 56.100 -1.186 0.000 0.898 143 R CB 2.023 31.945 30.300 -0.629 0.000 1.222 143 R HN 0.688 nan 8.270 nan 0.000 0.455 144 E N 0.990 120.703 120.200 -0.811 0.000 2.366 144 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 144 E C -0.509 175.968 176.600 -0.206 0.000 1.051 144 E CA -0.008 56.160 56.400 -0.387 0.000 0.884 144 E CB 0.455 30.087 29.700 -0.114 0.000 1.006 144 E HN 0.529 nan 8.360 nan 0.000 0.417 145 N N 1.577 120.251 118.700 -0.044 0.000 2.725 145 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 145 N C -0.677 174.846 175.510 0.023 0.000 1.031 145 N CA 0.026 53.092 53.050 0.025 0.000 0.720 145 N CB -0.880 37.606 38.487 -0.002 0.000 0.930 145 N HN 0.377 nan 8.380 nan 0.000 0.543 146 M N -0.013 119.599 119.600 0.020 0.000 2.114 146 M HA 0.201 4.681 4.480 -0.000 0.000 0.293 146 M C 1.207 177.565 176.300 0.096 0.000 1.201 146 M CA -0.227 55.056 55.300 -0.028 0.000 1.107 146 M CB 0.568 33.092 32.600 -0.127 0.000 1.405 146 M HN 0.283 nan 8.290 nan 0.000 0.486 147 S N -0.313 115.387 115.700 -0.000 0.000 2.672 147 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 147 S C 0.722 175.180 174.600 -0.237 0.000 1.207 147 S CA -0.852 57.359 58.200 0.019 0.000 1.002 147 S CB 1.315 64.512 63.200 -0.006 0.000 0.998 147 S HN 0.808 nan 8.310 nan 0.000 0.542 148 K N 0.843 121.086 120.400 -0.261 0.000 2.127 148 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 148 K C 1.589 177.987 176.600 -0.337 0.000 1.047 148 K CA 2.196 58.161 56.287 -0.537 0.000 0.927 148 K CB -0.339 32.063 32.500 -0.164 0.000 0.716 148 K HN 0.789 nan 8.250 nan 0.000 0.450 149 E N 0.509 120.606 120.200 -0.172 0.000 2.046 149 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 149 E C 1.942 178.485 176.600 -0.095 0.000 0.982 149 E CA 1.418 57.754 56.400 -0.107 0.000 0.800 149 E CB -0.011 29.654 29.700 -0.059 0.000 0.756 149 E HN 0.405 nan 8.360 nan 0.000 0.449 150 E N 0.290 120.427 120.200 -0.104 0.000 2.118 150 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 150 E C 1.938 178.503 176.600 -0.057 0.000 0.992 150 E CA 1.503 57.854 56.400 -0.082 0.000 0.804 150 E CB -0.111 29.526 29.700 -0.104 0.000 0.741 150 E HN 0.200 nan 8.360 nan 0.000 0.458 151 T N 0.506 114.976 114.554 -0.140 0.000 2.851 151 T HA -0.063 4.287 4.350 -0.000 0.000 0.262 151 T C 2.061 176.754 174.700 -0.012 0.000 1.043 151 T CA 0.616 62.667 62.100 -0.081 0.000 1.140 151 T CB -0.039 68.622 68.868 -0.346 0.000 0.872 151 T HN -0.028 nan 8.240 nan 0.000 0.446 152 V N 2.073 121.927 119.914 -0.100 0.000 2.720 152 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 152 V C 2.093 178.208 176.094 0.035 0.000 1.082 152 V CA 1.555 63.828 62.300 -0.045 0.000 1.101 152 V CB -0.485 31.295 31.823 -0.072 0.000 0.693 152 V HN 0.408 nan 8.190 nan 0.000 0.479 153 D N -0.851 119.594 120.400 0.075 0.000 2.162 153 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 153 D C 1.803 178.273 176.300 0.283 0.000 0.964 153 D CA 0.739 54.847 54.000 0.181 0.000 0.847 153 D CB -0.205 40.666 40.800 0.118 0.000 0.988 153 D HN 0.410 nan 8.370 nan 0.000 0.480 154 F N 1.735 121.714 119.950 0.049 0.000 2.095 154 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 154 F C 2.046 177.934 175.800 0.146 0.000 1.104 154 F CA 1.222 59.269 58.000 0.078 0.000 1.232 154 F CB -0.489 38.522 39.000 0.018 0.000 0.987 154 F HN -0.125 nan 8.300 nan 0.000 0.475 155 I N 0.182 120.730 120.570 -0.036 0.000 2.252 155 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 155 I C 2.538 178.597 176.117 -0.097 0.000 1.102 155 I CA 1.653 62.857 61.300 -0.159 0.000 1.385 155 I CB -0.554 37.422 38.000 -0.040 0.000 1.064 155 I HN 0.112 nan 8.210 nan 0.000 0.414 156 K N 0.142 120.538 120.400 -0.007 0.000 2.097 156 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 156 K C 2.072 178.608 176.600 -0.108 0.000 1.049 156 K CA 1.644 57.903 56.287 -0.046 0.000 0.933 156 K CB -0.029 32.455 32.500 -0.027 0.000 0.717 156 K HN 0.333 nan 8.250 nan 0.000 0.442 157 H N -0.587 118.433 119.070 -0.084 0.000 2.284 157 H HA 0.039 4.595 4.556 -0.000 0.000 0.304 157 H C 2.283 177.450 175.328 -0.268 0.000 1.069 157 H CA 1.809 57.786 56.048 -0.119 0.000 1.327 157 H CB -0.340 29.444 29.762 0.037 0.000 1.387 157 H HN 0.092 nan 8.280 nan 0.000 0.498 158 S N 0.332 115.942 115.700 -0.149 0.000 2.372 158 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 158 S C 2.192 176.679 174.600 -0.189 0.000 1.044 158 S CA 1.449 59.494 58.200 -0.258 0.000 1.050 158 S CB -0.430 62.557 63.200 -0.355 0.000 0.901 158 S HN 0.255 nan 8.310 nan 0.000 0.447 159 L N 1.480 122.610 121.223 -0.156 0.000 2.217 159 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 159 L C 2.705 179.507 176.870 -0.113 0.000 1.107 159 L CA 1.216 55.993 54.840 -0.105 0.000 0.783 159 L CB -0.751 41.256 42.059 -0.088 0.000 0.919 159 L HN 0.451 nan 8.230 nan 0.000 0.442 160 S N -0.973 114.632 115.700 -0.158 0.000 2.383 160 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 160 S C 1.947 176.430 174.600 -0.195 0.000 1.026 160 S CA 0.655 58.747 58.200 -0.181 0.000 0.981 160 S CB -0.173 62.890 63.200 -0.229 0.000 0.818 160 S HN 0.373 nan 8.310 nan 0.000 0.472 161 Q N 1.445 121.128 119.800 -0.194 0.000 2.016 161 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 161 Q C 2.729 178.715 176.000 -0.023 0.000 0.978 161 Q CA 1.634 57.344 55.803 -0.155 0.000 0.833 161 Q CB -1.090 27.565 28.738 -0.138 0.000 0.895 161 Q HN 0.694 nan 8.270 nan 0.000 0.427 162 A N 1.178 124.031 122.820 0.054 0.000 1.892 162 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 162 A C 2.158 179.816 177.584 0.124 0.000 1.188 162 A CA 1.488 53.639 52.037 0.189 0.000 0.631 162 A CB -0.856 18.216 19.000 0.120 0.000 0.822 162 A HN 0.358 nan 8.150 nan 0.000 0.447 163 I N -0.729 119.838 120.570 -0.005 0.000 2.361 163 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 163 I C 2.516 178.561 176.117 -0.121 0.000 1.133 163 I CA 1.777 63.051 61.300 -0.043 0.000 1.413 163 I CB -0.260 37.693 38.000 -0.079 0.000 1.073 163 I HN 0.454 nan 8.210 nan 0.000 0.424 164 K N 0.768 121.016 120.400 -0.253 0.000 2.002 164 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 164 K C 1.986 178.246 176.600 -0.566 0.000 1.048 164 K CA 1.960 57.935 56.287 -0.521 0.000 0.930 164 K CB -0.219 31.774 32.500 -0.845 0.000 0.714 164 K HN 0.275 nan 8.250 nan 0.000 0.438 165 W N 0.800 121.980 121.300 -0.201 0.000 2.526 165 W HA 0.033 4.693 4.660 -0.000 0.000 0.294 165 W C 0.475 176.785 176.519 -0.348 0.000 1.181 165 W CA -0.440 56.648 57.345 -0.427 0.000 1.373 165 W CB -0.132 28.806 29.460 -0.870 0.000 1.112 165 W HN 0.107 nan 8.180 nan 0.000 0.545 166 D N -0.137 120.368 120.400 0.175 0.000 2.325 166 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 166 D C 1.412 177.807 176.300 0.159 0.000 1.196 166 D CA 0.311 54.523 54.000 0.353 0.000 0.866 166 D CB 1.357 42.485 40.800 0.547 0.000 1.101 166 D HN 0.080 nan 8.370 nan 0.000 0.476 167 G N 2.201 111.078 108.800 0.128 0.000 2.598 167 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 167 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 167 G C 1.080 176.016 174.900 0.061 0.000 1.131 167 G CA 0.030 45.171 45.100 0.067 0.000 0.785 167 G HN 0.481 nan 8.290 nan 0.000 0.539 168 S N 0.141 115.895 115.700 0.090 0.000 2.634 168 S HA 0.322 4.792 4.470 -0.000 0.000 0.221 168 S C 0.570 175.199 174.600 0.049 0.000 0.952 168 S CA -0.238 58.000 58.200 0.063 0.000 0.930 168 S CB 0.275 63.518 63.200 0.072 0.000 0.780 168 S HN 0.227 nan 8.310 nan 0.000 0.498 169 S N -0.059 115.671 115.700 0.049 0.000 2.632 169 S HA 0.918 5.388 4.470 -0.000 0.000 0.289 169 S C 0.197 174.796 174.600 -0.001 0.000 1.115 169 S CA -0.423 57.794 58.200 0.029 0.000 0.889 169 S CB 2.135 65.366 63.200 0.052 0.000 1.116 169 S HN 0.538 nan 8.310 nan 0.000 0.486 170 G N -0.769 108.021 108.800 -0.018 0.000 2.350 170 G HA2 0.535 4.495 3.960 -0.000 0.000 0.282 170 G HA3 0.535 4.495 3.960 -0.000 0.000 0.282 170 G C 0.009 174.885 174.900 -0.040 0.000 1.314 170 G CA 0.219 45.296 45.100 -0.039 0.000 0.915 170 G HN 1.876 nan 8.290 nan 0.000 0.499 171 G N -1.944 106.827 108.800 -0.047 0.000 2.520 171 G HA2 0.328 4.288 3.960 -0.000 0.000 0.248 171 G HA3 0.328 4.288 3.960 -0.000 0.000 0.248 171 G C 0.652 175.525 174.900 -0.044 0.000 1.161 171 G CA 1.519 46.593 45.100 -0.043 0.000 0.946 171 G HN 2.405 nan 8.290 nan 0.000 0.565 172 V N -1.031 118.862 119.914 -0.035 0.000 2.732 172 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 172 V C 0.741 176.815 176.094 -0.034 0.000 1.053 172 V CA -1.149 61.130 62.300 -0.036 0.000 0.957 172 V CB 1.707 33.514 31.823 -0.027 0.000 1.018 172 V HN 0.877 nan 8.190 nan 0.000 0.452 173 I N 3.233 123.779 120.570 -0.041 0.000 2.315 173 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 173 I C 0.427 176.526 176.117 -0.031 0.000 1.006 173 I CA -0.293 60.983 61.300 -0.040 0.000 1.265 173 I CB 1.021 38.988 38.000 -0.055 0.000 1.387 173 I HN 0.657 nan 8.210 nan 0.000 0.475 174 R N 6.710 127.198 120.500 -0.020 0.000 2.532 174 R HA 0.765 5.105 4.340 -0.000 0.000 0.295 174 R C -0.822 175.464 176.300 -0.024 0.000 0.968 174 R CA -0.716 55.374 56.100 -0.015 0.000 0.916 174 R CB 2.289 32.591 30.300 0.005 0.000 1.124 174 R HN 0.540 nan 8.270 nan 0.000 0.463 175 M N 1.146 120.722 119.600 -0.040 0.000 2.658 175 M HA 0.516 4.996 4.480 -0.000 0.000 0.295 175 M C -1.353 174.881 176.300 -0.109 0.000 1.248 175 M CA -1.074 54.192 55.300 -0.058 0.000 0.843 175 M CB 2.962 35.531 32.600 -0.053 0.000 1.749 175 M HN 0.232 nan 8.290 nan 0.000 0.464 176 V N 2.093 121.916 119.914 -0.152 0.000 2.567 176 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 176 V C -1.049 174.915 176.094 -0.218 0.000 1.047 176 V CA -0.780 61.342 62.300 -0.297 0.000 0.880 176 V CB 2.149 33.631 31.823 -0.569 0.000 1.009 176 V HN 0.604 nan 8.190 nan 0.000 0.429 177 V N 6.291 126.101 119.914 -0.173 0.000 2.407 177 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 177 V C -0.500 175.541 176.094 -0.089 0.000 1.037 177 V CA -0.588 61.678 62.300 -0.057 0.000 0.900 177 V CB 1.486 33.304 31.823 -0.009 0.000 0.983 177 V HN 0.530 nan 8.190 nan 0.000 0.459 178 L N 5.866 127.078 121.223 -0.018 0.000 2.319 178 L HA 0.797 5.137 4.340 -0.000 0.000 0.281 178 L C 0.263 177.049 176.870 -0.140 0.000 1.005 178 L CA 0.401 55.212 54.840 -0.047 0.000 0.828 178 L CB 1.600 43.692 42.059 0.054 0.000 1.227 178 L HN 1.020 nan 8.230 nan 0.000 0.415 179 T N -0.908 113.389 114.554 -0.429 0.000 2.731 179 T HA 0.630 4.980 4.350 -0.000 0.000 0.300 179 T C 0.895 174.874 174.700 -1.200 0.000 1.283 179 T CA -0.121 61.421 62.100 -0.931 0.000 1.005 179 T CB 1.138 69.782 68.868 -0.372 0.000 1.420 179 T HN 0.304 nan 8.240 nan 0.000 0.503 180 A N 0.492 122.627 122.820 -1.141 0.000 1.978 180 A HA 0.417 4.737 4.320 -0.000 0.000 0.220 180 A C 1.688 179.143 177.584 -0.214 0.000 1.170 180 A CA 1.516 53.288 52.037 -0.442 0.000 0.636 180 A CB -1.538 17.427 19.000 -0.057 0.000 0.810 180 A HN 1.473 nan 8.150 nan 0.000 0.448 184 V N 1.022 120.923 119.914 -0.020 0.000 2.444 184 V HA 0.657 4.777 4.120 -0.000 0.000 0.294 184 V C -0.554 175.502 176.094 -0.064 0.000 1.022 184 V CA -0.514 61.757 62.300 -0.048 0.000 0.850 184 V CB 1.469 33.317 31.823 0.043 0.000 0.992 184 V HN 0.727 nan 8.190 nan 0.000 0.426 185 E N 4.180 124.314 120.200 -0.109 0.000 2.199 185 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 185 E C -0.819 175.708 176.600 -0.121 0.000 0.882 185 E CA -0.925 55.424 56.400 -0.085 0.000 0.759 185 E CB 1.366 31.032 29.700 -0.058 0.000 1.148 185 E HN 0.468 nan 8.360 nan 0.000 0.412 186 R N 4.071 124.521 120.500 -0.084 0.000 2.297 186 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 186 R C -0.300 175.967 176.300 -0.054 0.000 1.029 186 R CA -0.219 55.833 56.100 -0.079 0.000 0.929 186 R CB 0.586 30.869 30.300 -0.028 0.000 1.046 186 R HN 0.553 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.189 121.223 -0.056 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502