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 3g0s_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMFTGSIVA LVTPMDEKGN VSRSCLKKLI DYHVANGTSA IVSVGTTGES DATA SEQUENCE ATLSHDEHGD VVMMTLELAD GRIPVIAGTG ANATAEAISL TQRFNDSGIV DATA SEQUENCE GCLTVTPYYN RPTQEGLFQH FKAIAEHTDL PQILYNVPSR TGCDMLPETV DATA SEQUENCE GRLAEIKNII AIKEATGNLT RVHQIKELVS DDFILLSGDD ASALDFMQLG DATA SEQUENCE GHGVISVTAN VAAREMADMC KLAAEGQFAE ARAINQRLMP LHNKLFVEPN DATA SEQUENCE PIPVKWACKA LGLVATDTLR LPMTPITDHG RDIVKAALQH AGLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.019 0.000 1.280 -1 N CA 0.000 53.087 53.050 0.062 0.000 0.885 -1 N CB 0.000 38.535 38.487 0.081 0.000 1.341 0 A N 1.438 124.218 122.820 -0.067 0.000 1.940 0 A HA -0.177 4.145 4.320 0.002 0.000 0.219 0 A C 2.148 179.646 177.584 -0.143 0.000 1.176 0 A CA 1.719 53.709 52.037 -0.078 0.000 0.631 0 A CB -0.500 18.456 19.000 -0.073 0.000 0.814 0 A HN 0.341 nan 8.150 nan 0.000 0.446 1 M N -2.287 117.142 119.600 -0.285 0.000 2.460 1 M HA 0.076 4.558 4.480 0.002 0.000 0.263 1 M C 0.356 176.337 176.300 -0.531 0.000 1.071 1 M CA 1.597 56.620 55.300 -0.462 0.000 1.096 1 M CB -1.215 30.980 32.600 -0.676 0.000 1.408 1 M HN 0.234 nan 8.290 nan 0.000 0.463 2 F N 1.887 121.797 119.950 -0.068 0.000 2.647 2 F HA 0.328 4.857 4.527 0.002 0.000 0.300 2 F C 0.992 176.750 175.800 -0.070 0.000 1.106 2 F CA -0.304 57.646 58.000 -0.084 0.000 1.313 2 F CB -0.356 38.578 39.000 -0.109 0.000 1.007 2 F HN 0.242 nan 8.300 nan 0.000 0.536 3 T N -3.411 111.185 114.554 0.070 0.000 2.864 3 T HA 0.798 5.149 4.350 0.002 0.000 0.289 3 T C 0.456 175.181 174.700 0.041 0.000 1.082 3 T CA -0.341 61.803 62.100 0.073 0.000 1.009 3 T CB 1.795 70.704 68.868 0.070 0.000 1.234 3 T HN 0.490 nan 8.240 nan 0.000 0.526 4 G N 0.927 109.763 108.800 0.060 0.000 2.525 4 G HA2 -0.107 3.854 3.960 0.002 0.000 0.248 4 G HA3 -0.107 3.854 3.960 0.002 0.000 0.248 4 G C 0.058 174.971 174.900 0.021 0.000 1.238 4 G CA -0.016 45.106 45.100 0.037 0.000 0.926 4 G HN 1.722 nan 8.290 nan 0.000 0.574 5 S N 0.153 115.857 115.700 0.006 0.000 2.410 5 S HA 0.643 5.114 4.470 0.002 0.000 0.304 5 S C 0.171 174.753 174.600 -0.030 0.000 1.095 5 S CA -0.591 57.608 58.200 -0.002 0.000 1.089 5 S CB -0.329 62.879 63.200 0.014 0.000 0.968 5 S HN 0.629 nan 8.310 nan 0.000 0.480 6 I N 5.034 125.577 120.570 -0.046 0.000 2.362 6 I HA 0.357 4.528 4.170 0.002 0.000 0.289 6 I C -0.038 176.017 176.117 -0.103 0.000 0.994 6 I CA -0.898 60.354 61.300 -0.079 0.000 1.158 6 I CB 1.871 39.833 38.000 -0.063 0.000 1.315 6 I HN 0.316 nan 8.210 nan 0.000 0.451 7 V N 6.906 126.715 119.914 -0.174 0.000 2.461 7 V HA 0.449 4.571 4.120 0.002 0.000 0.275 7 V C 0.712 176.713 176.094 -0.155 0.000 1.047 7 V CA -0.352 61.829 62.300 -0.198 0.000 0.955 7 V CB 1.350 32.896 31.823 -0.463 0.000 0.988 7 V HN 0.844 nan 8.190 nan 0.000 0.471 8 A N 7.736 130.502 122.820 -0.090 0.000 2.797 8 A HA 0.404 4.726 4.320 0.002 0.000 0.296 8 A C -0.246 177.310 177.584 -0.048 0.000 1.580 8 A CA -0.257 51.741 52.037 -0.065 0.000 1.277 8 A CB -0.541 18.441 19.000 -0.030 0.000 1.101 8 A HN 0.907 nan 8.150 nan 0.000 0.562 9 L N 4.128 125.308 121.223 -0.071 0.000 2.410 9 L HA 0.312 4.653 4.340 0.002 0.000 0.273 9 L C 0.656 177.517 176.870 -0.015 0.000 1.152 9 L CA 0.284 55.097 54.840 -0.046 0.000 0.855 9 L CB 0.931 42.950 42.059 -0.066 0.000 1.129 9 L HN 0.631 nan 8.230 nan 0.000 0.463 10 V N 2.193 122.112 119.914 0.008 0.000 3.032 10 V HA 0.196 4.317 4.120 0.002 0.000 0.307 10 V C 0.366 176.457 176.094 -0.004 0.000 1.097 10 V CA -0.330 61.972 62.300 0.002 0.000 1.191 10 V CB 0.130 31.956 31.823 0.005 0.000 0.964 10 V HN 0.865 nan 8.190 nan 0.000 0.494 11 T N 6.879 121.426 114.554 -0.012 0.000 2.832 11 T HA 0.395 4.746 4.350 0.002 0.000 0.313 11 T C -2.316 172.378 174.700 -0.010 0.000 1.035 11 T CA -0.669 61.422 62.100 -0.015 0.000 0.950 11 T CB 0.753 69.605 68.868 -0.027 0.000 0.984 11 T HN 0.842 nan 8.240 nan 0.000 0.486 12 P HA 0.330 nan 4.420 nan 0.000 0.275 12 P C -0.776 176.519 177.300 -0.008 0.000 1.227 12 P CA -0.423 62.671 63.100 -0.011 0.000 0.781 12 P CB 0.809 32.500 31.700 -0.015 0.000 0.906 13 M N 1.691 121.286 119.600 -0.007 0.000 2.644 13 M HA 0.292 4.774 4.480 0.002 0.000 0.304 13 M C 0.360 176.658 176.300 -0.004 0.000 1.215 13 M CA -0.811 54.486 55.300 -0.004 0.000 0.871 13 M CB 1.832 34.432 32.600 0.001 0.000 1.740 13 M HN 0.332 nan 8.290 nan 0.000 0.464 14 D N 0.307 120.705 120.400 -0.002 0.000 2.414 14 D HA 0.092 4.733 4.640 0.002 0.000 0.259 14 D C 0.271 176.573 176.300 0.003 0.000 1.269 14 D CA -0.211 53.788 54.000 -0.001 0.000 1.028 14 D CB 0.499 41.298 40.800 -0.001 0.000 1.093 14 D HN 0.573 nan 8.370 nan 0.000 0.545 15 E N -1.269 118.933 120.200 0.004 0.000 2.418 15 E HA -0.052 4.300 4.350 0.002 0.000 0.197 15 E C 1.169 177.774 176.600 0.008 0.000 1.026 15 E CA 0.772 57.176 56.400 0.007 0.000 0.862 15 E CB -0.087 29.617 29.700 0.008 0.000 0.799 15 E HN 0.404 nan 8.360 nan 0.000 0.518 16 K N -0.809 119.595 120.400 0.007 0.000 2.404 16 K HA 0.152 4.473 4.320 0.002 0.000 0.194 16 K C 0.926 177.531 176.600 0.008 0.000 1.023 16 K CA 0.511 56.803 56.287 0.008 0.000 1.094 16 K CB 0.660 33.164 32.500 0.007 0.000 0.841 16 K HN 0.217 nan 8.250 nan 0.000 0.523 17 G N 1.890 110.695 108.800 0.008 0.000 2.159 17 G HA2 -0.214 3.748 3.960 0.002 0.000 0.256 17 G HA3 -0.214 3.748 3.960 0.002 0.000 0.256 17 G C -0.235 174.669 174.900 0.007 0.000 0.977 17 G CA -0.294 44.810 45.100 0.008 0.000 0.652 17 G HN 0.242 nan 8.290 nan 0.000 0.531 18 N N 0.039 118.743 118.700 0.007 0.000 2.530 18 N HA 0.397 5.138 4.740 0.002 0.000 0.277 18 N C 0.697 176.210 175.510 0.004 0.000 1.168 18 N CA -0.187 52.867 53.050 0.007 0.000 0.979 18 N CB 1.631 40.122 38.487 0.007 0.000 1.141 18 N HN 0.081 nan 8.380 nan 0.000 0.459 19 V N 1.102 121.019 119.914 0.004 0.000 2.585 19 V HA -0.016 4.105 4.120 0.002 0.000 0.296 19 V C 0.945 177.039 176.094 0.001 0.000 1.035 19 V CA 0.019 62.320 62.300 0.002 0.000 1.084 19 V CB 0.975 32.799 31.823 0.003 0.000 0.953 19 V HN 0.623 nan 8.190 nan 0.000 0.483 20 S N 4.996 120.695 115.700 -0.002 0.000 2.404 20 S HA 0.269 4.740 4.470 0.002 0.000 0.309 20 S C 1.089 175.688 174.600 -0.003 0.000 1.076 20 S CA -0.654 57.544 58.200 -0.004 0.000 1.095 20 S CB 0.334 63.528 63.200 -0.009 0.000 0.972 20 S HN 0.765 nan 8.310 nan 0.000 0.484 21 R N 3.060 123.560 120.500 -0.000 0.000 2.096 21 R HA -0.083 4.259 4.340 0.002 0.000 0.235 21 R C 2.094 178.394 176.300 -0.000 0.000 1.127 21 R CA 2.089 58.190 56.100 0.002 0.000 0.968 21 R CB -0.488 29.815 30.300 0.004 0.000 0.861 21 R HN 0.796 nan 8.270 nan 0.000 0.440 22 S N -0.522 115.176 115.700 -0.004 0.000 2.387 22 S HA -0.124 4.348 4.470 0.002 0.000 0.226 22 S C 2.306 176.900 174.600 -0.011 0.000 1.026 22 S CA 1.098 59.294 58.200 -0.007 0.000 0.972 22 S CB -0.613 62.581 63.200 -0.011 0.000 0.814 22 S HN 0.426 nan 8.310 nan 0.000 0.477 23 C N 1.132 120.424 119.300 -0.014 0.000 2.440 23 C HA 0.178 4.639 4.460 0.002 0.000 0.278 23 C C 2.547 177.533 174.990 -0.006 0.000 1.295 23 C CA 0.240 59.246 59.018 -0.020 0.000 1.738 23 C CB -1.586 26.138 27.740 -0.026 0.000 1.987 23 C HN 0.515 nan 8.230 nan 0.000 0.492 24 L N 1.637 122.862 121.223 0.002 0.000 2.046 24 L HA -0.119 4.223 4.340 0.002 0.000 0.208 24 L C 2.537 179.422 176.870 0.025 0.000 1.077 24 L CA 1.811 56.660 54.840 0.016 0.000 0.747 24 L CB -0.857 41.209 42.059 0.011 0.000 0.896 24 L HN 0.321 nan 8.230 nan 0.000 0.432 25 K N -0.458 119.951 120.400 0.015 0.000 2.032 25 K HA -0.285 4.036 4.320 0.002 0.000 0.209 25 K C 2.299 178.912 176.600 0.022 0.000 1.048 25 K CA 1.965 58.262 56.287 0.017 0.000 0.927 25 K CB -0.115 32.389 32.500 0.007 0.000 0.712 25 K HN 0.211 nan 8.250 nan 0.000 0.441 26 K N 0.736 121.142 120.400 0.009 0.000 2.009 26 K HA -0.151 4.170 4.320 0.002 0.000 0.210 26 K C 2.164 178.782 176.600 0.031 0.000 1.049 26 K CA 1.595 57.883 56.287 0.002 0.000 0.929 26 K CB -0.166 32.313 32.500 -0.034 0.000 0.714 26 K HN 0.136 nan 8.250 nan 0.000 0.440 27 L N 0.540 121.790 121.223 0.045 0.000 2.012 27 L HA -0.211 4.131 4.340 0.002 0.000 0.210 27 L C 2.437 179.442 176.870 0.225 0.000 1.073 27 L CA 1.350 56.266 54.840 0.127 0.000 0.748 27 L CB -0.416 41.724 42.059 0.135 0.000 0.891 27 L HN 0.242 nan 8.230 nan 0.000 0.431 28 I N -0.423 120.241 120.570 0.156 0.000 2.252 28 I HA -0.274 3.898 4.170 0.002 0.000 0.245 28 I C 2.114 178.293 176.117 0.104 0.000 1.102 28 I CA 1.108 62.493 61.300 0.143 0.000 1.385 28 I CB -0.389 37.654 38.000 0.072 0.000 1.064 28 I HN 0.239 nan 8.210 nan 0.000 0.414 29 D N 0.084 120.527 120.400 0.073 0.000 2.123 29 D HA -0.251 4.391 4.640 0.002 0.000 0.196 29 D C 1.912 178.242 176.300 0.049 0.000 0.992 29 D CA 1.364 55.392 54.000 0.047 0.000 0.833 29 D CB -0.368 40.454 40.800 0.035 0.000 0.954 29 D HN 0.369 nan 8.370 nan 0.000 0.455 30 Y N 1.363 121.605 120.300 -0.097 0.000 2.145 30 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 30 Y C 2.352 178.103 175.900 -0.248 0.000 1.145 30 Y CA 1.757 59.742 58.100 -0.193 0.000 1.148 30 Y CB -0.420 37.874 38.460 -0.277 0.000 0.981 30 Y HN 0.142 nan 8.280 nan 0.000 0.507 31 H N -1.167 117.821 119.070 -0.137 0.000 2.389 31 H HA -0.105 4.452 4.556 0.002 0.000 0.299 31 H C 2.553 177.782 175.328 -0.164 0.000 1.081 31 H CA 1.675 57.588 56.048 -0.225 0.000 1.345 31 H CB -0.569 29.131 29.762 -0.102 0.000 1.393 31 H HN 0.329 nan 8.280 nan 0.000 0.520 32 V N 1.204 121.116 119.914 -0.003 0.000 2.332 32 V HA -0.250 3.872 4.120 0.002 0.000 0.248 32 V C 2.731 178.788 176.094 -0.062 0.000 1.055 32 V CA 1.713 63.998 62.300 -0.026 0.000 1.038 32 V CB -0.904 30.913 31.823 -0.011 0.000 0.651 32 V HN 0.465 nan 8.190 nan 0.000 0.450 33 A N -0.543 122.224 122.820 -0.088 0.000 2.067 33 A HA -0.061 4.261 4.320 0.002 0.000 0.217 33 A C 1.685 179.198 177.584 -0.118 0.000 1.156 33 A CA 1.205 53.191 52.037 -0.084 0.000 0.683 33 A CB -0.268 18.698 19.000 -0.058 0.000 0.808 33 A HN 0.598 nan 8.150 nan 0.000 0.455 34 N N -1.162 117.420 118.700 -0.198 0.000 2.282 34 N HA 0.224 4.965 4.740 0.002 0.000 0.240 34 N C 0.806 176.230 175.510 -0.143 0.000 1.182 34 N CA 0.757 53.681 53.050 -0.210 0.000 0.874 34 N CB 1.004 39.245 38.487 -0.411 0.000 1.126 34 N HN 0.523 nan 8.380 nan 0.000 0.516 35 G N 0.888 109.631 108.800 -0.096 0.000 2.159 35 G HA2 -0.272 3.689 3.960 0.002 0.000 0.256 35 G HA3 -0.272 3.689 3.960 0.002 0.000 0.256 35 G C 0.266 175.140 174.900 -0.043 0.000 0.977 35 G CA 0.266 45.330 45.100 -0.059 0.000 0.652 35 G HN 0.283 nan 8.290 nan 0.000 0.531 36 T N 1.176 115.710 114.554 -0.033 0.000 2.934 36 T HA 0.360 4.712 4.350 0.002 0.000 0.306 36 T C 1.642 176.315 174.700 -0.045 0.000 1.042 36 T CA 0.725 62.817 62.100 -0.013 0.000 1.145 36 T CB 1.333 70.237 68.868 0.060 0.000 0.982 36 T HN 0.224 nan 8.240 nan 0.000 0.544 37 S N 1.536 117.202 115.700 -0.057 0.000 2.414 37 S HA 0.368 4.840 4.470 0.002 0.000 0.227 37 S C 0.836 175.370 174.600 -0.110 0.000 1.022 37 S CA 0.433 58.586 58.200 -0.077 0.000 0.958 37 S CB 0.085 63.244 63.200 -0.068 0.000 0.797 37 S HN 0.971 nan 8.310 nan 0.000 0.493 38 A N 0.094 122.846 122.820 -0.114 0.000 2.586 38 A HA 0.687 5.008 4.320 0.002 0.000 0.291 38 A C -1.839 175.658 177.584 -0.145 0.000 1.062 38 A CA -0.736 51.222 52.037 -0.132 0.000 0.666 38 A CB 0.624 19.533 19.000 -0.153 0.000 1.281 38 A HN 0.177 nan 8.150 nan 0.000 0.421 39 I N 1.106 121.592 120.570 -0.140 0.000 2.406 39 I HA 0.402 4.574 4.170 0.002 0.000 0.290 39 I C -0.619 175.426 176.117 -0.120 0.000 0.999 39 I CA -0.996 60.208 61.300 -0.160 0.000 1.124 39 I CB 1.967 39.883 38.000 -0.141 0.000 1.289 39 I HN 0.357 nan 8.210 nan 0.000 0.441 40 V N 5.288 125.132 119.914 -0.116 0.000 2.408 40 V HA 0.156 4.278 4.120 0.002 0.000 0.267 40 V C 0.397 176.438 176.094 -0.088 0.000 1.047 40 V CA -0.065 62.179 62.300 -0.092 0.000 0.937 40 V CB 1.230 32.998 31.823 -0.091 0.000 0.999 40 V HN 0.770 nan 8.190 nan 0.000 0.472 41 S N 4.222 119.868 115.700 -0.089 0.000 2.442 41 S HA 0.472 4.944 4.470 0.002 0.000 0.297 41 S C 0.139 174.694 174.600 -0.075 0.000 1.131 41 S CA -0.401 57.749 58.200 -0.082 0.000 1.092 41 S CB 0.936 64.080 63.200 -0.094 0.000 0.998 41 S HN 1.151 nan 8.310 nan 0.000 0.478 42 V N 3.681 123.551 119.914 -0.074 0.000 5.925 42 V HA -0.192 3.930 4.120 0.002 0.000 0.321 42 V C 1.075 177.137 176.094 -0.053 0.000 0.499 42 V CA 1.089 63.323 62.300 -0.111 0.000 0.667 42 V CB -2.637 29.064 31.823 -0.204 0.000 0.336 42 V HN 0.984 nan 8.190 nan 0.000 1.132 43 G N 0.056 108.848 108.800 -0.014 0.000 2.574 43 G HA2 0.445 4.406 3.960 0.002 0.000 0.248 43 G HA3 0.445 4.406 3.960 0.002 0.000 0.248 43 G C 0.970 175.904 174.900 0.057 0.000 1.422 43 G CA 0.475 45.605 45.100 0.049 0.000 1.051 43 G HN 0.387 nan 8.290 nan 0.000 0.560 44 T N 0.207 114.834 114.554 0.122 0.000 2.684 44 T HA -0.134 4.218 4.350 0.002 0.000 0.267 44 T C 2.512 177.253 174.700 0.067 0.000 1.036 44 T CA 2.070 64.240 62.100 0.116 0.000 1.148 44 T CB -0.468 68.528 68.868 0.213 0.000 0.863 44 T HN 0.398 nan 8.240 nan 0.000 0.436 45 T N 0.840 115.429 114.554 0.059 0.000 3.035 45 T HA 0.085 4.436 4.350 0.002 0.000 0.268 45 T C 1.904 176.608 174.700 0.008 0.000 1.109 45 T CA 0.922 63.042 62.100 0.034 0.000 1.119 45 T CB -0.287 68.600 68.868 0.031 0.000 0.900 45 T HN 0.498 nan 8.240 nan 0.000 0.503 46 G N 0.729 109.526 108.800 -0.004 0.000 3.233 46 G HA2 0.200 4.162 3.960 0.002 0.000 0.227 46 G HA3 0.200 4.162 3.960 0.002 0.000 0.227 46 G C 0.089 174.965 174.900 -0.040 0.000 1.175 46 G CA -0.356 44.728 45.100 -0.027 0.000 0.781 46 G HN 0.534 nan 8.290 nan 0.000 0.542 47 E N -0.082 120.105 120.200 -0.023 0.000 2.389 47 E HA -0.285 4.066 4.350 0.002 0.000 0.243 47 E C 1.895 178.461 176.600 -0.056 0.000 1.154 47 E CA 0.231 56.615 56.400 -0.026 0.000 0.723 47 E CB -1.547 28.142 29.700 -0.019 0.000 1.261 47 E HN 0.638 nan 8.360 nan 0.000 0.390 48 S N -0.725 114.932 115.700 -0.072 0.000 2.400 48 S HA -0.315 4.157 4.470 0.002 0.000 0.234 48 S C 2.132 176.749 174.600 0.030 0.000 1.049 48 S CA 1.274 59.408 58.200 -0.110 0.000 1.039 48 S CB -0.243 62.965 63.200 0.012 0.000 0.856 48 S HN 0.567 nan 8.310 nan 0.000 0.465 49 A N 1.732 124.560 122.820 0.013 0.000 1.972 49 A HA -0.008 4.314 4.320 0.002 0.000 0.219 49 A C 2.372 179.982 177.584 0.044 0.000 1.169 49 A CA 1.924 53.971 52.037 0.017 0.000 0.635 49 A CB -1.096 17.878 19.000 -0.043 0.000 0.810 49 A HN 0.867 nan 8.150 nan 0.000 0.446 50 T N -3.756 110.815 114.554 0.029 0.000 3.129 50 T HA 0.542 4.894 4.350 0.002 0.000 0.267 50 T C -0.070 174.654 174.700 0.040 0.000 1.018 50 T CA -0.398 61.721 62.100 0.031 0.000 0.903 50 T CB -0.180 68.696 68.868 0.014 0.000 1.067 50 T HN -0.024 nan 8.240 nan 0.000 0.549 51 L N 3.444 124.696 121.223 0.048 0.000 2.307 51 L HA 0.552 4.893 4.340 0.002 0.000 0.282 51 L C 0.806 177.798 176.870 0.204 0.000 1.051 51 L CA -0.372 54.510 54.840 0.070 0.000 0.804 51 L CB 1.537 43.570 42.059 -0.043 0.000 1.197 51 L HN 0.396 nan 8.230 nan 0.000 0.431 52 S N 1.868 117.671 115.700 0.171 0.000 2.572 52 S HA -0.054 4.417 4.470 0.002 0.000 0.267 52 S C 1.450 176.211 174.600 0.268 0.000 1.361 52 S CA 0.167 58.480 58.200 0.188 0.000 1.009 52 S CB 0.090 63.364 63.200 0.124 0.000 0.888 52 S HN 0.812 nan 8.310 nan 0.000 0.553 53 H N 1.067 120.173 119.070 0.060 0.000 2.357 53 H HA -0.189 4.369 4.556 0.003 0.000 0.296 53 H C 1.006 176.353 175.328 0.032 0.000 1.108 53 H CA 2.584 58.599 56.048 -0.054 0.000 1.273 53 H CB -0.346 29.370 29.762 -0.077 0.000 1.367 53 H HN 0.747 nan 8.280 nan 0.000 0.498 54 D N 0.310 120.721 120.400 0.019 0.000 2.103 54 D HA -0.092 4.549 4.640 0.002 0.000 0.199 54 D C 2.302 178.616 176.300 0.022 0.000 0.978 54 D CA 0.880 54.863 54.000 -0.028 0.000 0.829 54 D CB -0.335 40.488 40.800 0.038 0.000 0.981 54 D HN 0.533 nan 8.370 nan 0.000 0.464 55 E N -0.260 119.988 120.200 0.081 0.000 2.097 55 E HA -0.207 4.144 4.350 0.002 0.000 0.196 55 E C 2.050 178.716 176.600 0.111 0.000 1.000 55 E CA 0.852 57.301 56.400 0.083 0.000 0.804 55 E CB -0.023 29.722 29.700 0.075 0.000 0.740 55 E HN 0.474 nan 8.360 nan 0.000 0.454 56 H N -0.725 118.363 119.070 0.030 0.000 2.260 56 H HA -0.198 4.359 4.556 0.002 0.000 0.288 56 H C 2.230 177.634 175.328 0.127 0.000 1.094 56 H CA 1.618 57.712 56.048 0.076 0.000 1.197 56 H CB -0.558 29.246 29.762 0.070 0.000 1.346 56 H HN 0.325 nan 8.280 nan 0.000 0.486 57 G N 0.697 109.615 108.800 0.198 0.000 2.491 57 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 57 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 57 G C 1.276 176.278 174.900 0.170 0.000 1.180 57 G CA 1.260 46.449 45.100 0.148 0.000 0.774 57 G HN 0.386 nan 8.290 nan 0.000 0.562 58 D N 0.094 120.547 120.400 0.089 0.000 2.104 58 D HA -0.099 4.543 4.640 0.002 0.000 0.194 58 D C 2.750 179.093 176.300 0.072 0.000 0.994 58 D CA 0.893 54.934 54.000 0.069 0.000 0.830 58 D CB -0.584 40.242 40.800 0.043 0.000 0.959 58 D HN 0.212 nan 8.370 nan 0.000 0.452 59 V N 0.576 120.531 119.914 0.067 0.000 2.358 59 V HA -0.179 3.942 4.120 0.002 0.000 0.246 59 V C 2.620 178.735 176.094 0.035 0.000 1.047 59 V CA 0.900 63.221 62.300 0.036 0.000 1.035 59 V CB -0.294 31.532 31.823 0.006 0.000 0.658 59 V HN 0.055 nan 8.190 nan 0.000 0.452 60 V N -0.477 119.478 119.914 0.068 0.000 2.295 60 V HA -0.280 3.841 4.120 0.002 0.000 0.246 60 V C 2.500 178.618 176.094 0.041 0.000 1.049 60 V CA 1.865 64.174 62.300 0.014 0.000 1.024 60 V CB -0.596 31.189 31.823 -0.062 0.000 0.648 60 V HN 0.412 nan 8.190 nan 0.000 0.447 61 M N -1.224 118.444 119.600 0.112 0.000 2.229 61 M HA -0.137 4.344 4.480 0.002 0.000 0.264 61 M C 2.129 178.457 176.300 0.047 0.000 1.063 61 M CA 1.779 57.133 55.300 0.090 0.000 1.114 61 M CB -1.150 31.513 32.600 0.105 0.000 1.387 61 M HN 0.392 nan 8.290 nan 0.000 0.420 62 M N -0.131 119.492 119.600 0.039 0.000 2.132 62 M HA -0.154 4.328 4.480 0.002 0.000 0.263 62 M C 1.934 178.242 176.300 0.013 0.000 1.065 62 M CA 1.577 56.891 55.300 0.023 0.000 1.122 62 M CB -0.160 32.452 32.600 0.021 0.000 1.365 62 M HN 0.187 nan 8.290 nan 0.000 0.411 63 T N 1.149 115.706 114.554 0.006 0.000 2.746 63 T HA -0.138 4.214 4.350 0.002 0.000 0.267 63 T C 1.741 176.436 174.700 -0.009 0.000 1.039 63 T CA 1.400 63.497 62.100 -0.006 0.000 1.142 63 T CB -0.383 68.471 68.868 -0.023 0.000 0.866 63 T HN 0.368 nan 8.240 nan 0.000 0.444 64 L N 0.719 121.936 121.223 -0.009 0.000 2.012 64 L HA -0.154 4.187 4.340 0.002 0.000 0.210 64 L C 2.887 179.757 176.870 0.001 0.000 1.073 64 L CA 1.694 56.529 54.840 -0.008 0.000 0.748 64 L CB -0.412 41.650 42.059 0.003 0.000 0.891 64 L HN 0.404 nan 8.230 nan 0.000 0.431 65 E N 0.248 120.453 120.200 0.009 0.000 2.077 65 E HA -0.232 4.120 4.350 0.002 0.000 0.193 65 E C 2.320 178.924 176.600 0.006 0.000 0.989 65 E CA 1.113 57.519 56.400 0.010 0.000 0.800 65 E CB -0.030 29.678 29.700 0.014 0.000 0.746 65 E HN 0.491 nan 8.360 nan 0.000 0.452 66 L N 0.468 121.695 121.223 0.007 0.000 2.109 66 L HA -0.070 4.271 4.340 0.002 0.000 0.207 66 L C 2.723 179.596 176.870 0.005 0.000 1.086 66 L CA 0.847 55.691 54.840 0.007 0.000 0.760 66 L CB -0.412 41.654 42.059 0.011 0.000 0.910 66 L HN 0.189 nan 8.230 nan 0.000 0.437 67 A N -0.530 122.291 122.820 0.001 0.000 1.908 67 A HA -0.295 4.026 4.320 0.002 0.000 0.218 67 A C 1.235 178.814 177.584 -0.007 0.000 1.181 67 A CA 1.588 53.622 52.037 -0.005 0.000 0.627 67 A CB -0.544 18.446 19.000 -0.017 0.000 0.818 67 A HN 0.540 nan 8.150 nan 0.000 0.445 68 D N -2.968 117.428 120.400 -0.006 0.000 2.701 68 D HA -0.121 4.520 4.640 0.002 0.000 0.235 68 D C 0.923 177.216 176.300 -0.011 0.000 1.155 68 D CA 1.966 55.963 54.000 -0.006 0.000 0.649 68 D CB -1.523 39.275 40.800 -0.003 0.000 1.050 68 D HN 1.477 nan 8.370 nan 0.000 0.425 69 G N -0.675 108.115 108.800 -0.017 0.000 2.179 69 G HA2 -0.423 3.538 3.960 0.002 0.000 0.260 69 G HA3 -0.423 3.538 3.960 0.002 0.000 0.260 69 G C 1.186 176.069 174.900 -0.028 0.000 0.977 69 G CA 0.603 45.690 45.100 -0.023 0.000 0.641 69 G HN 0.564 nan 8.290 nan 0.000 0.533 70 R N -0.618 119.867 120.500 -0.025 0.000 2.200 70 R HA 0.512 4.853 4.340 0.002 0.000 0.208 70 R C 1.041 177.319 176.300 -0.036 0.000 1.033 70 R CA 1.067 57.151 56.100 -0.027 0.000 1.000 70 R CB 0.626 30.915 30.300 -0.018 0.000 0.906 70 R HN 0.546 nan 8.270 nan 0.000 0.462 71 I N 0.882 121.428 120.570 -0.041 0.000 2.722 71 I HA 0.325 4.496 4.170 0.002 0.000 0.292 71 I C -2.786 173.287 176.117 -0.074 0.000 1.267 71 I CA -2.823 58.443 61.300 -0.056 0.000 1.036 71 I CB 2.658 40.635 38.000 -0.040 0.000 1.281 71 I HN -0.191 nan 8.210 nan 0.000 0.423 72 P HA 0.213 nan 4.420 nan 0.000 0.271 72 P C -1.280 175.952 177.300 -0.113 0.000 1.218 72 P CA -0.179 62.844 63.100 -0.129 0.000 0.780 72 P CB 0.825 32.399 31.700 -0.210 0.000 0.901 73 V N 4.438 124.293 119.914 -0.097 0.000 2.495 73 V HA 0.403 4.524 4.120 0.002 0.000 0.298 73 V C 0.232 176.273 176.094 -0.088 0.000 1.031 73 V CA -0.473 61.771 62.300 -0.093 0.000 0.871 73 V CB 1.517 33.287 31.823 -0.089 0.000 0.988 73 V HN 0.384 nan 8.190 nan 0.000 0.432 74 I N 3.710 124.231 120.570 -0.081 0.000 2.378 74 I HA 0.682 4.853 4.170 0.002 0.000 0.291 74 I C 0.454 176.496 176.117 -0.125 0.000 0.992 74 I CA -0.447 60.821 61.300 -0.052 0.000 1.154 74 I CB 1.836 39.844 38.000 0.013 0.000 1.315 74 I HN 0.699 nan 8.210 nan 0.000 0.448 75 A N 4.705 127.406 122.820 -0.199 0.000 2.301 75 A HA 0.675 4.997 4.320 0.002 0.000 0.298 75 A C 0.379 177.910 177.584 -0.088 0.000 1.185 75 A CA -0.453 51.401 52.037 -0.306 0.000 0.830 75 A CB 0.556 19.037 19.000 -0.865 0.000 1.112 75 A HN 0.838 nan 8.150 nan 0.000 0.508 76 G N 1.014 109.811 108.800 -0.005 0.000 2.358 76 G HA2 0.432 4.394 3.960 0.002 0.000 0.273 76 G HA3 0.432 4.394 3.960 0.002 0.000 0.273 76 G C 0.547 175.595 174.900 0.248 0.000 1.215 76 G CA 0.516 45.688 45.100 0.120 0.000 0.910 76 G HN 1.230 nan 8.290 nan 0.000 0.467 77 T N -0.274 114.439 114.554 0.264 0.000 3.399 77 T HA 0.364 4.715 4.350 0.002 0.000 0.305 77 T C 0.948 175.812 174.700 0.273 0.000 0.983 77 T CA 0.159 62.436 62.100 0.295 0.000 0.967 77 T CB 0.357 69.388 68.868 0.273 0.000 1.186 77 T HN 0.714 nan 8.240 nan 0.000 0.504 78 G N 0.852 109.841 108.800 0.316 0.000 2.491 78 G HA2 0.571 4.532 3.960 0.002 0.000 0.242 78 G HA3 0.571 4.532 3.960 0.002 0.000 0.242 78 G C -0.253 174.845 174.900 0.331 0.000 1.266 78 G CA -0.043 45.265 45.100 0.347 0.000 0.844 78 G HN 0.954 nan 8.290 nan 0.000 0.571 79 A N 1.740 124.738 122.820 0.298 0.000 2.589 79 A HA 0.565 4.886 4.320 0.002 0.000 0.296 79 A C 0.500 178.055 177.584 -0.048 0.000 1.062 79 A CA -0.541 51.622 52.037 0.210 0.000 0.686 79 A CB 1.301 20.374 19.000 0.123 0.000 1.282 79 A HN 0.760 nan 8.150 nan 0.000 0.404 80 N N 0.618 119.063 118.700 -0.424 0.000 2.461 80 N HA 0.266 5.007 4.740 0.002 0.000 0.188 80 N C 0.242 175.568 175.510 -0.307 0.000 1.134 80 N CA 0.823 53.486 53.050 -0.644 0.000 0.878 80 N CB 0.253 38.066 38.487 -1.123 0.000 0.972 80 N HN 0.924 nan 8.380 nan 0.000 0.456 81 A N -0.489 122.255 122.820 -0.127 0.000 2.331 81 A HA 0.560 4.881 4.320 0.002 0.000 0.320 81 A C 0.908 178.509 177.584 0.029 0.000 1.138 81 A CA -0.609 51.393 52.037 -0.059 0.000 0.790 81 A CB 0.913 19.876 19.000 -0.062 0.000 1.206 81 A HN 0.126 nan 8.150 nan 0.000 0.470 82 T N 1.995 116.586 114.554 0.061 0.000 2.788 82 T HA -0.126 4.225 4.350 0.002 0.000 0.268 82 T C 2.218 176.848 174.700 -0.116 0.000 1.044 82 T CA 2.092 64.188 62.100 -0.008 0.000 1.139 82 T CB -0.202 68.667 68.868 0.002 0.000 0.867 82 T HN 0.907 nan 8.240 nan 0.000 0.454 83 A N 1.396 124.159 122.820 -0.094 0.000 1.933 83 A HA -0.137 4.184 4.320 0.002 0.000 0.218 83 A C 2.217 179.731 177.584 -0.117 0.000 1.175 83 A CA 1.987 53.950 52.037 -0.122 0.000 0.628 83 A CB -0.517 18.423 19.000 -0.099 0.000 0.814 83 A HN 0.480 nan 8.150 nan 0.000 0.444 84 E N 0.192 120.341 120.200 -0.084 0.000 2.072 84 E HA 0.038 4.390 4.350 0.002 0.000 0.190 84 E C 2.002 178.584 176.600 -0.031 0.000 0.982 84 E CA 1.428 57.786 56.400 -0.070 0.000 0.803 84 E CB -0.500 29.170 29.700 -0.051 0.000 0.755 84 E HN 0.424 nan 8.360 nan 0.000 0.453 85 A N 0.867 123.670 122.820 -0.027 0.000 1.883 85 A HA -0.182 4.140 4.320 0.002 0.000 0.217 85 A C 2.367 179.920 177.584 -0.053 0.000 1.186 85 A CA 1.727 53.751 52.037 -0.022 0.000 0.624 85 A CB -0.867 18.074 19.000 -0.099 0.000 0.822 85 A HN 0.373 nan 8.150 nan 0.000 0.444 86 I N -0.589 119.901 120.570 -0.134 0.000 2.163 86 I HA -0.268 3.903 4.170 0.002 0.000 0.243 86 I C 2.898 178.965 176.117 -0.083 0.000 1.085 86 I CA 1.727 62.930 61.300 -0.162 0.000 1.347 86 I CB -0.315 37.472 38.000 -0.355 0.000 1.044 86 I HN 0.458 nan 8.210 nan 0.000 0.408 87 S N 0.944 116.601 115.700 -0.071 0.000 2.368 87 S HA -0.148 4.323 4.470 0.002 0.000 0.225 87 S C 2.102 176.733 174.600 0.051 0.000 1.030 87 S CA 1.249 59.439 58.200 -0.016 0.000 0.999 87 S CB -0.354 62.820 63.200 -0.044 0.000 0.844 87 S HN 0.339 nan 8.310 nan 0.000 0.459 88 L N 0.713 121.980 121.223 0.073 0.000 2.046 88 L HA -0.106 4.236 4.340 0.002 0.000 0.208 88 L C 2.802 179.684 176.870 0.020 0.000 1.077 88 L CA 1.708 56.570 54.840 0.036 0.000 0.747 88 L CB -1.027 41.085 42.059 0.089 0.000 0.896 88 L HN 0.380 nan 8.230 nan 0.000 0.432 89 T N -1.169 113.438 114.554 0.088 0.000 2.777 89 T HA -0.220 4.132 4.350 0.002 0.000 0.266 89 T C 1.863 176.618 174.700 0.092 0.000 1.040 89 T CA 1.189 63.382 62.100 0.154 0.000 1.141 89 T CB -0.137 68.802 68.868 0.117 0.000 0.868 89 T HN 0.377 nan 8.240 nan 0.000 0.444 90 Q N 0.324 120.136 119.800 0.019 0.000 2.167 90 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 90 Q C 2.454 178.410 176.000 -0.073 0.000 0.970 90 Q CA 0.897 56.703 55.803 0.005 0.000 0.855 90 Q CB -0.148 28.595 28.738 0.008 0.000 0.911 90 Q HN 0.226 nan 8.270 nan 0.000 0.438 91 R N 0.498 120.867 120.500 -0.218 0.000 2.139 91 R HA -0.158 4.183 4.340 0.002 0.000 0.243 91 R C 0.798 176.811 176.300 -0.479 0.000 1.145 91 R CA 1.586 57.425 56.100 -0.436 0.000 0.976 91 R CB -0.206 29.652 30.300 -0.736 0.000 0.866 91 R HN 0.180 nan 8.270 nan 0.000 0.449 92 F N -0.005 119.960 119.950 0.025 0.000 2.695 92 F HA 0.349 4.877 4.527 0.001 0.000 0.303 92 F C -0.026 175.793 175.800 0.031 0.000 1.091 92 F CA -0.873 57.144 58.000 0.028 0.000 1.300 92 F CB -0.376 38.646 39.000 0.035 0.000 1.071 92 F HN -0.165 nan 8.300 nan 0.000 0.578 93 N N 1.345 120.132 118.700 0.145 0.000 2.458 93 N HA -0.013 4.728 4.740 0.002 0.000 0.258 93 N C 0.160 175.721 175.510 0.085 0.000 1.219 93 N CA 0.638 53.751 53.050 0.105 0.000 0.902 93 N CB 0.049 38.580 38.487 0.072 0.000 1.076 93 N HN 0.099 nan 8.380 nan 0.000 0.455 94 D N -1.249 119.197 120.400 0.076 0.000 2.882 94 D HA -0.174 4.467 4.640 0.002 0.000 0.229 94 D C 0.526 176.870 176.300 0.072 0.000 1.167 94 D CA 1.409 55.446 54.000 0.062 0.000 0.759 94 D CB -1.501 39.326 40.800 0.044 0.000 1.088 94 D HN 0.578 nan 8.370 nan 0.000 0.425 95 S N -2.089 113.674 115.700 0.105 0.000 2.535 95 S HA 0.404 4.875 4.470 0.002 0.000 0.214 95 S C 1.860 176.510 174.600 0.082 0.000 0.980 95 S CA 0.994 59.266 58.200 0.120 0.000 0.907 95 S CB 1.066 64.403 63.200 0.229 0.000 0.790 95 S HN 1.016 nan 8.310 nan 0.000 0.510 96 G N 1.148 109.983 108.800 0.059 0.000 2.234 96 G HA2 -0.205 3.756 3.960 0.002 0.000 0.235 96 G HA3 -0.205 3.756 3.960 0.002 0.000 0.235 96 G C 0.070 174.976 174.900 0.011 0.000 0.997 96 G CA -0.016 45.102 45.100 0.030 0.000 0.623 96 G HN 0.457 nan 8.290 nan 0.000 0.514 97 I N 2.040 122.615 120.570 0.009 0.000 2.932 97 I HA 0.089 4.260 4.170 0.002 0.000 0.295 97 I C 2.269 178.392 176.117 0.010 0.000 1.227 97 I CA 0.907 62.189 61.300 -0.031 0.000 1.429 97 I CB 1.172 39.116 38.000 -0.092 0.000 1.339 97 I HN 0.541 nan 8.210 nan 0.000 0.589 98 V N 2.918 122.839 119.914 0.012 0.000 3.506 98 V HA 0.555 4.676 4.120 0.002 0.000 0.263 98 V C 0.703 176.935 176.094 0.230 0.000 1.203 98 V CA 0.950 63.293 62.300 0.072 0.000 1.133 98 V CB -0.142 31.649 31.823 -0.053 0.000 0.802 98 V HN 0.929 nan 8.190 nan 0.000 0.459 99 G N -1.779 107.122 108.800 0.170 0.000 2.349 99 G HA2 0.454 4.415 3.960 0.002 0.000 0.294 99 G HA3 0.454 4.415 3.960 0.002 0.000 0.294 99 G C -1.625 173.312 174.900 0.062 0.000 1.380 99 G CA 0.048 45.240 45.100 0.154 0.000 0.811 99 G HN 0.299 nan 8.290 nan 0.000 0.519 100 C N -0.548 118.770 119.300 0.031 0.000 2.634 100 C HA 0.795 5.256 4.460 0.002 0.000 0.313 100 C C -0.373 174.634 174.990 0.029 0.000 1.198 100 C CA -0.650 58.388 59.018 0.033 0.000 1.605 100 C CB 1.007 28.797 27.740 0.084 0.000 2.196 100 C HN 0.820 nan 8.230 nan 0.000 0.486 101 L N 2.408 123.663 121.223 0.053 0.000 2.298 101 L HA 0.659 5.000 4.340 0.002 0.000 0.284 101 L C 0.020 177.006 176.870 0.192 0.000 1.013 101 L CA 0.551 55.433 54.840 0.071 0.000 0.824 101 L CB 1.253 43.321 42.059 0.014 0.000 1.221 101 L HN 0.804 nan 8.230 nan 0.000 0.418 102 T N 4.847 119.552 114.554 0.252 0.000 2.864 102 T HA 0.399 4.750 4.350 0.002 0.000 0.299 102 T C -0.878 174.135 174.700 0.521 0.000 1.011 102 T CA -0.339 61.996 62.100 0.392 0.000 0.975 102 T CB 0.760 69.878 68.868 0.417 0.000 0.962 102 T HN 0.451 nan 8.240 nan 0.000 0.448 103 V N 6.287 126.494 119.914 0.489 0.000 2.775 103 V HA 0.488 4.610 4.120 0.002 0.000 0.299 103 V C 1.046 177.413 176.094 0.454 0.000 1.062 103 V CA -0.036 62.483 62.300 0.366 0.000 1.063 103 V CB 1.229 33.121 31.823 0.115 0.000 0.994 103 V HN 1.110 nan 8.190 nan 0.000 0.483 104 T N 5.603 120.390 114.554 0.388 0.000 2.933 104 T HA 0.146 4.498 4.350 0.002 0.000 0.306 104 T C -2.482 172.229 174.700 0.018 0.000 1.045 104 T CA -0.824 61.432 62.100 0.261 0.000 1.143 104 T CB 0.395 69.367 68.868 0.173 0.000 1.003 104 T HN 0.612 nan 8.240 nan 0.000 0.540 105 P HA 0.123 nan 4.420 nan 0.000 0.264 105 P C -0.754 176.399 177.300 -0.245 0.000 1.183 105 P CA 0.022 62.851 63.100 -0.451 0.000 0.763 105 P CB -0.067 31.275 31.700 -0.596 0.000 0.807 106 Y N 1.379 121.662 120.300 -0.028 0.000 2.457 106 Y HA 0.469 5.020 4.550 0.002 0.000 0.333 106 Y C 1.294 177.265 175.900 0.118 0.000 1.119 106 Y CA -1.269 56.846 58.100 0.027 0.000 1.143 106 Y CB 0.417 38.899 38.460 0.037 0.000 1.230 106 Y HN 0.538 nan 8.280 nan 0.000 0.469 107 Y N 1.135 121.494 120.300 0.099 0.000 2.802 107 Y HA -0.468 4.084 4.550 0.002 0.000 0.485 107 Y C 1.313 177.201 175.900 -0.020 0.000 1.190 107 Y CA 2.474 60.606 58.100 0.053 0.000 2.757 107 Y CB -1.383 37.137 38.460 0.100 0.000 0.919 107 Y HN 0.824 nan 8.280 nan 0.000 0.540 108 N N 1.436 120.149 118.700 0.022 0.000 2.412 108 N HA 0.037 4.779 4.740 0.002 0.000 0.184 108 N C 0.066 175.514 175.510 -0.103 0.000 1.101 108 N CA 1.092 54.109 53.050 -0.056 0.000 0.881 108 N CB -0.343 38.131 38.487 -0.022 0.000 0.969 108 N HN 0.595 nan 8.380 nan 0.000 0.459 109 R N 0.012 120.451 120.500 -0.102 0.000 3.264 109 R HA -0.094 4.247 4.340 0.002 0.000 0.251 109 R C -2.025 174.232 176.300 -0.072 0.000 0.971 109 R CA 0.373 56.423 56.100 -0.084 0.000 0.658 109 R CB -2.069 28.174 30.300 -0.093 0.000 1.095 109 R HN 0.471 nan 8.270 nan 0.000 0.443 110 P HA -0.027 nan 4.420 nan 0.000 0.270 110 P C 0.601 177.882 177.300 -0.031 0.000 1.223 110 P CA 0.087 63.146 63.100 -0.067 0.000 0.785 110 P CB 0.433 32.070 31.700 -0.105 0.000 0.923 111 T N -1.060 113.486 114.554 -0.013 0.000 2.701 111 T HA 0.008 4.360 4.350 0.002 0.000 0.303 111 T C 1.416 176.137 174.700 0.035 0.000 1.030 111 T CA -0.315 61.790 62.100 0.008 0.000 1.010 111 T CB 0.189 69.064 68.868 0.012 0.000 1.007 111 T HN 0.309 nan 8.240 nan 0.000 0.532 112 Q N 0.098 119.926 119.800 0.047 0.000 2.124 112 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 112 Q C 2.158 178.231 176.000 0.122 0.000 0.977 112 Q CA 1.763 57.614 55.803 0.081 0.000 0.850 112 Q CB -0.558 28.215 28.738 0.058 0.000 0.901 112 Q HN 0.913 nan 8.270 nan 0.000 0.429 113 E N 0.396 120.651 120.200 0.092 0.000 2.110 113 E HA -0.110 4.241 4.350 0.002 0.000 0.193 113 E C 1.962 178.665 176.600 0.171 0.000 0.988 113 E CA 1.465 57.945 56.400 0.134 0.000 0.804 113 E CB -0.667 29.077 29.700 0.073 0.000 0.745 113 E HN 0.374 nan 8.360 nan 0.000 0.458 114 G N 0.743 109.600 108.800 0.095 0.000 2.418 114 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 114 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 114 G C 1.593 176.528 174.900 0.058 0.000 1.158 114 G CA 0.970 46.103 45.100 0.055 0.000 0.771 114 G HN 0.304 nan 8.290 nan 0.000 0.545 115 L N -0.783 120.493 121.223 0.089 0.000 2.012 115 L HA -0.058 4.284 4.340 0.002 0.000 0.210 115 L C 2.573 179.618 176.870 0.292 0.000 1.073 115 L CA 1.334 56.266 54.840 0.154 0.000 0.748 115 L CB -0.533 41.675 42.059 0.248 0.000 0.891 115 L HN 0.250 nan 8.230 nan 0.000 0.431 116 F N 0.834 120.886 119.950 0.169 0.000 2.069 116 F HA -0.258 4.270 4.527 0.003 0.000 0.298 116 F C 2.760 178.646 175.800 0.144 0.000 1.113 116 F CA 1.623 59.723 58.000 0.167 0.000 1.214 116 F CB -0.256 38.803 39.000 0.098 0.000 0.978 116 F HN 0.045 nan 8.300 nan 0.000 0.474 117 Q N -0.574 119.278 119.800 0.087 0.000 2.124 117 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 117 Q C 2.144 178.101 176.000 -0.071 0.000 0.977 117 Q CA 1.977 57.761 55.803 -0.032 0.000 0.850 117 Q CB -1.041 27.744 28.738 0.077 0.000 0.901 117 Q HN 0.672 nan 8.270 nan 0.000 0.429 118 H N -0.167 118.801 119.070 -0.170 0.000 2.270 118 H HA -0.120 4.438 4.556 0.003 0.000 0.299 118 H C 1.530 176.682 175.328 -0.294 0.000 1.077 118 H CA 1.827 57.699 56.048 -0.294 0.000 1.294 118 H CB -0.207 29.274 29.762 -0.468 0.000 1.371 118 H HN 0.107 nan 8.280 nan 0.000 0.491 119 F N 0.851 120.776 119.950 -0.042 0.000 2.259 119 F HA 0.019 4.547 4.527 0.002 0.000 0.298 119 F C 2.596 178.290 175.800 -0.176 0.000 1.088 119 F CA 1.261 59.197 58.000 -0.107 0.000 1.358 119 F CB -0.402 38.601 39.000 0.005 0.000 1.040 119 F HN 0.199 nan 8.300 nan 0.000 0.505 120 K N 0.669 120.984 120.400 -0.143 0.000 2.026 120 K HA -0.162 4.160 4.320 0.002 0.000 0.208 120 K C 2.295 178.838 176.600 -0.094 0.000 1.048 120 K CA 1.363 57.513 56.287 -0.230 0.000 0.929 120 K CB -0.321 31.864 32.500 -0.525 0.000 0.713 120 K HN 0.158 nan 8.250 nan 0.000 0.439 121 A N 1.308 124.077 122.820 -0.086 0.000 1.902 121 A HA -0.136 4.185 4.320 0.002 0.000 0.217 121 A C 2.112 179.748 177.584 0.088 0.000 1.181 121 A CA 1.611 53.658 52.037 0.017 0.000 0.623 121 A CB -0.606 18.366 19.000 -0.046 0.000 0.818 121 A HN 0.372 nan 8.150 nan 0.000 0.443 122 I N -0.193 120.343 120.570 -0.057 0.000 2.142 122 I HA -0.298 3.873 4.170 0.002 0.000 0.240 122 I C 2.997 179.161 176.117 0.079 0.000 1.078 122 I CA 1.167 62.453 61.300 -0.023 0.000 1.343 122 I CB -0.397 37.556 38.000 -0.079 0.000 1.046 122 I HN 0.350 nan 8.210 nan 0.000 0.405 123 A N 0.331 123.187 122.820 0.061 0.000 1.908 123 A HA -0.252 4.070 4.320 0.002 0.000 0.218 123 A C 2.173 179.781 177.584 0.041 0.000 1.181 123 A CA 1.861 53.929 52.037 0.053 0.000 0.627 123 A CB -0.670 18.349 19.000 0.032 0.000 0.818 123 A HN 0.481 nan 8.150 nan 0.000 0.445 124 E N -1.424 118.796 120.200 0.033 0.000 2.409 124 E HA -0.141 4.211 4.350 0.002 0.000 0.198 124 E C 0.657 177.173 176.600 -0.139 0.000 1.024 124 E CA 0.752 57.123 56.400 -0.048 0.000 0.861 124 E CB -0.110 29.541 29.700 -0.081 0.000 0.788 124 E HN 0.832 nan 8.360 nan 0.000 0.521 125 H N -1.218 117.844 119.070 -0.013 0.000 2.505 125 H HA 0.211 4.768 4.556 0.002 0.000 0.289 125 H C -0.292 175.041 175.328 0.008 0.000 1.052 125 H CA 0.287 56.331 56.048 -0.007 0.000 1.156 125 H CB 0.912 30.664 29.762 -0.017 0.000 1.507 125 H HN -0.111 nan 8.280 nan 0.000 0.548 126 T N -1.625 112.979 114.554 0.084 0.000 2.802 126 T HA 0.106 4.457 4.350 0.002 0.000 0.311 126 T C -0.336 174.391 174.700 0.045 0.000 1.405 126 T CA -0.702 61.441 62.100 0.072 0.000 1.016 126 T CB 1.382 70.306 68.868 0.093 0.000 1.352 126 T HN 0.020 nan 8.240 nan 0.000 0.498 127 D N 1.153 121.581 120.400 0.047 0.000 2.360 127 D HA 0.229 4.870 4.640 0.002 0.000 0.210 127 D C 0.612 176.939 176.300 0.044 0.000 1.047 127 D CA 0.225 54.247 54.000 0.038 0.000 0.854 127 D CB 0.298 41.119 40.800 0.036 0.000 0.936 127 D HN 0.398 nan 8.370 nan 0.000 0.514 128 L N 2.065 123.322 121.223 0.057 0.000 2.426 128 L HA 0.197 4.538 4.340 0.002 0.000 0.271 128 L C -2.089 174.798 176.870 0.029 0.000 1.169 128 L CA -1.616 53.260 54.840 0.060 0.000 0.836 128 L CB 0.300 42.408 42.059 0.083 0.000 1.112 128 L HN -0.324 nan 8.230 nan 0.000 0.465 129 P HA -0.019 nan 4.420 nan 0.000 0.265 129 P C -1.139 176.092 177.300 -0.115 0.000 1.193 129 P CA 0.057 63.098 63.100 -0.099 0.000 0.765 129 P CB 0.436 32.012 31.700 -0.206 0.000 0.823 130 Q N 2.611 122.334 119.800 -0.130 0.000 2.331 130 Q HA 0.458 4.800 4.340 0.002 0.000 0.267 130 Q C -0.320 175.581 176.000 -0.164 0.000 1.006 130 Q CA -0.422 55.331 55.803 -0.085 0.000 0.818 130 Q CB 1.831 30.562 28.738 -0.011 0.000 1.276 130 Q HN 0.448 nan 8.270 nan 0.000 0.450 131 I N 3.618 124.098 120.570 -0.150 0.000 2.328 131 I HA 0.261 4.432 4.170 0.002 0.000 0.287 131 I C 0.233 176.300 176.117 -0.084 0.000 1.012 131 I CA -0.524 60.676 61.300 -0.166 0.000 1.195 131 I CB 0.765 38.663 38.000 -0.170 0.000 1.350 131 I HN 0.303 nan 8.210 nan 0.000 0.464 132 L N 5.904 127.052 121.223 -0.125 0.000 2.473 132 L HA 0.165 4.507 4.340 0.002 0.000 0.268 132 L C -0.669 176.233 176.870 0.052 0.000 1.215 132 L CA -0.045 54.686 54.840 -0.181 0.000 0.823 132 L CB 0.191 42.074 42.059 -0.294 0.000 1.099 132 L HN 0.478 nan 8.230 nan 0.000 0.483 133 Y N 2.399 122.674 120.300 -0.041 0.000 2.315 133 Y HA 0.367 4.919 4.550 0.002 0.000 0.324 133 Y C -0.992 174.961 175.900 0.089 0.000 1.062 133 Y CA -1.849 56.276 58.100 0.041 0.000 1.159 133 Y CB 1.315 39.821 38.460 0.076 0.000 1.145 133 Y HN 0.542 nan 8.280 nan 0.000 0.442 134 N N 4.148 123.012 118.700 0.274 0.000 2.424 134 N HA 0.542 5.283 4.740 0.002 0.000 0.271 134 N C -1.782 173.762 175.510 0.057 0.000 0.985 134 N CA -0.203 52.911 53.050 0.106 0.000 0.921 134 N CB 1.578 40.137 38.487 0.120 0.000 1.149 134 N HN 0.432 nan 8.380 nan 0.000 0.492 135 V N 7.053 126.919 119.914 -0.080 0.000 2.811 135 V HA 0.367 4.488 4.120 0.002 0.000 0.266 135 V C -2.041 174.023 176.094 -0.049 0.000 0.872 135 V CA -1.252 61.002 62.300 -0.076 0.000 0.992 135 V CB 1.446 33.160 31.823 -0.182 0.000 1.016 135 V HN 0.615 nan 8.190 nan 0.000 0.496 136 P HA -0.111 nan 4.420 nan 0.000 0.220 136 P C 1.860 179.163 177.300 0.005 0.000 1.148 136 P CA 1.982 65.084 63.100 0.004 0.000 0.803 136 P CB 0.125 31.833 31.700 0.014 0.000 0.782 137 S N -0.152 115.549 115.700 0.002 0.000 2.419 137 S HA -0.144 4.327 4.470 0.002 0.000 0.235 137 S C 1.958 176.565 174.600 0.012 0.000 1.019 137 S CA 0.959 59.162 58.200 0.006 0.000 0.982 137 S CB -0.828 62.373 63.200 0.002 0.000 0.789 137 S HN 0.178 nan 8.310 nan 0.000 0.490 138 R N 0.515 121.017 120.500 0.004 0.000 2.206 138 R HA 0.120 4.462 4.340 0.002 0.000 0.198 138 R C 2.341 178.662 176.300 0.036 0.000 0.986 138 R CA 1.261 57.366 56.100 0.009 0.000 1.029 138 R CB -0.153 30.134 30.300 -0.021 0.000 0.966 138 R HN 0.733 nan 8.270 nan 0.000 0.487 139 T N -4.007 110.572 114.554 0.041 0.000 3.015 139 T HA 0.189 4.541 4.350 0.002 0.000 0.250 139 T C 1.509 176.256 174.700 0.079 0.000 1.057 139 T CA 0.551 62.715 62.100 0.106 0.000 1.066 139 T CB 0.836 69.753 68.868 0.080 0.000 0.959 139 T HN 0.285 nan 8.240 nan 0.000 0.488 140 G N 0.601 109.422 108.800 0.035 0.000 2.168 140 G HA2 -0.258 3.703 3.960 0.002 0.000 0.263 140 G HA3 -0.258 3.703 3.960 0.002 0.000 0.263 140 G C 0.194 175.092 174.900 -0.004 0.000 0.977 140 G CA 0.063 45.166 45.100 0.005 0.000 0.659 140 G HN 0.916 nan 8.290 nan 0.000 0.533 141 C N 0.664 119.969 119.300 0.009 0.000 2.396 141 C HA 0.680 5.142 4.460 0.002 0.000 0.321 141 C C -0.687 174.318 174.990 0.024 0.000 1.233 141 C CA -0.900 58.123 59.018 0.009 0.000 1.440 141 C CB 1.503 29.245 27.740 0.003 0.000 2.110 141 C HN 0.419 nan 8.230 nan 0.000 0.473 142 D N 5.026 125.443 120.400 0.028 0.000 2.441 142 D HA 0.271 4.912 4.640 0.002 0.000 0.231 142 D C -0.253 176.080 176.300 0.056 0.000 1.073 142 D CA -0.035 53.989 54.000 0.039 0.000 0.850 142 D CB 0.986 41.804 40.800 0.030 0.000 1.062 142 D HN 0.702 nan 8.370 nan 0.000 0.524 143 M N 5.242 124.889 119.600 0.078 0.000 2.266 143 M HA 0.222 4.703 4.480 0.002 0.000 0.340 143 M C -0.681 175.667 176.300 0.079 0.000 1.486 143 M CA -0.279 55.081 55.300 0.099 0.000 1.209 143 M CB 0.159 32.842 32.600 0.137 0.000 1.714 143 M HN 0.298 nan 8.290 nan 0.000 0.459 144 L N 7.317 128.579 121.223 0.065 0.000 2.466 144 L HA 0.229 4.570 4.340 0.002 0.000 0.257 144 L C -1.579 175.318 176.870 0.045 0.000 1.189 144 L CA -1.734 53.135 54.840 0.049 0.000 0.813 144 L CB 0.054 42.134 42.059 0.035 0.000 1.118 144 L HN 0.514 nan 8.230 nan 0.000 0.471 145 P HA -0.212 nan 4.420 nan 0.000 0.216 145 P C 1.314 178.613 177.300 -0.000 0.000 1.153 145 P CA 1.145 64.257 63.100 0.020 0.000 0.858 145 P CB 0.197 31.906 31.700 0.016 0.000 0.789 146 E N -0.850 119.350 120.200 -0.001 0.000 2.097 146 E HA -0.189 4.162 4.350 0.002 0.000 0.196 146 E C 1.499 178.093 176.600 -0.010 0.000 1.000 146 E CA 2.059 58.450 56.400 -0.015 0.000 0.804 146 E CB -0.600 29.091 29.700 -0.015 0.000 0.740 146 E HN 0.125 nan 8.360 nan 0.000 0.454 147 T N 0.192 114.760 114.554 0.023 0.000 2.777 147 T HA -0.097 4.254 4.350 0.002 0.000 0.266 147 T C 1.916 176.661 174.700 0.075 0.000 1.040 147 T CA 1.202 63.343 62.100 0.069 0.000 1.141 147 T CB -0.152 68.782 68.868 0.111 0.000 0.868 147 T HN 0.045 nan 8.240 nan 0.000 0.444 148 V N 1.657 121.591 119.914 0.032 0.000 2.343 148 V HA -0.127 3.994 4.120 0.002 0.000 0.247 148 V C 2.895 178.916 176.094 -0.122 0.000 1.051 148 V CA 1.973 64.263 62.300 -0.017 0.000 1.036 148 V CB -1.474 30.349 31.823 0.000 0.000 0.654 148 V HN 0.587 nan 8.190 nan 0.000 0.451 149 G N -0.030 108.701 108.800 -0.116 0.000 2.476 149 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 149 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 149 G C 1.741 176.583 174.900 -0.097 0.000 1.164 149 G CA 0.927 45.936 45.100 -0.152 0.000 0.768 149 G HN 0.455 nan 8.290 nan 0.000 0.560 150 R N -0.297 120.188 120.500 -0.025 0.000 2.081 150 R HA 0.076 4.417 4.340 0.002 0.000 0.235 150 R C 2.632 179.043 176.300 0.185 0.000 1.131 150 R CA 0.988 57.109 56.100 0.036 0.000 0.960 150 R CB -0.473 29.805 30.300 -0.037 0.000 0.856 150 R HN 0.330 nan 8.270 nan 0.000 0.436 151 L N 0.081 121.417 121.223 0.189 0.000 2.217 151 L HA -0.036 4.306 4.340 0.002 0.000 0.211 151 L C 2.515 179.412 176.870 0.044 0.000 1.107 151 L CA 0.663 55.606 54.840 0.172 0.000 0.783 151 L CB -0.376 41.756 42.059 0.122 0.000 0.919 151 L HN 0.229 nan 8.230 nan 0.000 0.442 152 A N -0.204 122.552 122.820 -0.106 0.000 2.070 152 A HA -0.183 4.138 4.320 0.002 0.000 0.220 152 A C 2.058 179.604 177.584 -0.063 0.000 1.159 152 A CA 1.192 53.093 52.037 -0.227 0.000 0.656 152 A CB -0.342 18.175 19.000 -0.803 0.000 0.800 152 A HN 0.459 nan 8.150 nan 0.000 0.453 153 E N -0.330 119.859 120.200 -0.020 0.000 2.268 153 E HA -0.037 4.314 4.350 0.002 0.000 0.195 153 E C -0.072 176.557 176.600 0.048 0.000 0.995 153 E CA 0.153 56.566 56.400 0.020 0.000 0.836 153 E CB -0.173 29.550 29.700 0.040 0.000 0.763 153 E HN 0.652 nan 8.360 nan 0.000 0.491 154 I N 2.566 123.173 120.570 0.061 0.000 2.496 154 I HA -0.064 4.107 4.170 0.002 0.000 0.285 154 I C 1.363 177.508 176.117 0.047 0.000 1.080 154 I CA -0.321 61.010 61.300 0.051 0.000 1.404 154 I CB 1.101 39.125 38.000 0.040 0.000 1.403 154 I HN -0.040 nan 8.210 nan 0.000 0.539 155 K N 4.977 125.398 120.400 0.036 0.000 2.103 155 K HA -0.199 4.122 4.320 0.002 0.000 0.207 155 K C 1.055 177.671 176.600 0.027 0.000 1.048 155 K CA 1.625 57.932 56.287 0.032 0.000 0.930 155 K CB -0.381 32.133 32.500 0.024 0.000 0.716 155 K HN 0.699 nan 8.250 nan 0.000 0.444 156 N N 0.978 119.690 118.700 0.020 0.000 2.270 156 N HA 0.043 4.784 4.740 0.002 0.000 0.198 156 N C -0.363 175.141 175.510 -0.009 0.000 1.117 156 N CA -0.047 53.004 53.050 0.002 0.000 0.845 156 N CB 0.067 38.558 38.487 0.006 0.000 0.980 156 N HN 0.264 nan 8.380 nan 0.000 0.486 157 I N 2.031 122.618 120.570 0.028 0.000 2.291 157 I HA 0.195 4.366 4.170 0.002 0.000 0.290 157 I C 1.099 177.296 176.117 0.134 0.000 1.050 157 I CA -0.468 60.864 61.300 0.054 0.000 1.245 157 I CB 0.719 38.768 38.000 0.082 0.000 1.405 157 I HN 0.059 nan 8.210 nan 0.000 0.478 158 I N 2.806 123.339 120.570 -0.061 0.000 4.288 158 I HA 0.645 4.816 4.170 0.002 0.000 0.331 158 I C 0.600 176.272 176.117 -0.741 0.000 1.322 158 I CA -0.059 61.098 61.300 -0.237 0.000 1.149 158 I CB 0.609 38.403 38.000 -0.344 0.000 1.112 158 I HN 0.443 nan 8.210 nan 0.000 0.403 159 A N 1.082 123.428 122.820 -0.790 0.000 2.599 159 A HA 0.806 5.128 4.320 0.002 0.000 0.290 159 A C -1.773 175.539 177.584 -0.454 0.000 1.101 159 A CA -0.508 50.962 52.037 -0.944 0.000 0.674 159 A CB 1.577 20.247 19.000 -0.550 0.000 1.277 159 A HN 0.259 nan 8.150 nan 0.000 0.419 160 I N 0.165 120.587 120.570 -0.247 0.000 2.619 160 I HA 0.517 4.689 4.170 0.002 0.000 0.292 160 I C -0.531 175.592 176.117 0.010 0.000 1.100 160 I CA -0.545 60.762 61.300 0.012 0.000 1.043 160 I CB 1.737 39.861 38.000 0.206 0.000 1.239 160 I HN 0.658 nan 8.210 nan 0.000 0.420 161 K N 6.784 127.184 120.400 -0.000 0.000 2.263 161 K HA 0.243 4.564 4.320 0.002 0.000 0.282 161 K C -0.739 175.909 176.600 0.081 0.000 1.089 161 K CA -0.360 55.895 56.287 -0.054 0.000 0.907 161 K CB 0.655 33.003 32.500 -0.252 0.000 1.148 161 K HN 0.467 nan 8.250 nan 0.000 0.470 162 E N 3.585 123.801 120.200 0.027 0.000 2.055 162 E HA 0.213 4.565 4.350 0.002 0.000 0.274 162 E C -0.455 176.149 176.600 0.008 0.000 0.949 162 E CA -0.146 56.313 56.400 0.098 0.000 0.775 162 E CB 1.615 31.449 29.700 0.224 0.000 1.097 162 E HN 0.744 nan 8.360 nan 0.000 0.404 163 A N 2.869 125.742 122.820 0.088 0.000 2.387 163 A HA -0.001 4.320 4.320 0.002 0.000 0.234 163 A C 1.672 179.267 177.584 0.018 0.000 1.253 163 A CA 0.543 52.611 52.037 0.051 0.000 0.894 163 A CB -0.168 18.948 19.000 0.193 0.000 0.963 163 A HN 0.551 nan 8.150 nan 0.000 0.508 164 T N -3.745 110.833 114.554 0.040 0.000 2.962 164 T HA 0.222 4.574 4.350 0.002 0.000 0.270 164 T C 1.688 176.394 174.700 0.011 0.000 1.088 164 T CA 1.295 63.413 62.100 0.029 0.000 1.127 164 T CB -0.444 68.453 68.868 0.049 0.000 0.883 164 T HN 1.565 nan 8.240 nan 0.000 0.493 165 G N 1.693 110.501 108.800 0.014 0.000 2.168 165 G HA2 -0.294 3.667 3.960 0.002 0.000 0.263 165 G HA3 -0.294 3.667 3.960 0.002 0.000 0.263 165 G C 0.067 174.999 174.900 0.052 0.000 0.977 165 G CA 0.143 45.253 45.100 0.016 0.000 0.659 165 G HN 0.799 nan 8.290 nan 0.000 0.533 166 N N 0.720 119.463 118.700 0.071 0.000 2.482 166 N HA 0.401 5.142 4.740 0.002 0.000 0.242 166 N C 1.615 177.181 175.510 0.093 0.000 1.100 166 N CA -0.394 52.696 53.050 0.066 0.000 0.946 166 N CB 0.249 38.769 38.487 0.054 0.000 1.227 166 N HN 0.261 nan 8.380 nan 0.000 0.508 167 L N 1.789 123.060 121.223 0.079 0.000 2.362 167 L HA -0.096 4.245 4.340 0.002 0.000 0.219 167 L C 2.178 179.062 176.870 0.023 0.000 1.134 167 L CA 1.084 55.968 54.840 0.072 0.000 0.807 167 L CB -0.545 41.546 42.059 0.053 0.000 0.927 167 L HN 0.573 nan 8.230 nan 0.000 0.447 168 T N -3.306 111.265 114.554 0.028 0.000 2.929 168 T HA -0.139 4.212 4.350 0.002 0.000 0.271 168 T C 1.974 176.689 174.700 0.025 0.000 1.085 168 T CA 0.437 62.551 62.100 0.024 0.000 1.125 168 T CB -0.206 68.674 68.868 0.020 0.000 0.874 168 T HN 0.211 nan 8.240 nan 0.000 0.494 169 R N 0.865 121.384 120.500 0.032 0.000 2.152 169 R HA 0.038 4.379 4.340 0.002 0.000 0.232 169 R C 2.416 178.700 176.300 -0.026 0.000 1.117 169 R CA 0.768 56.889 56.100 0.034 0.000 0.981 169 R CB -1.179 29.174 30.300 0.088 0.000 0.870 169 R HN 0.421 nan 8.270 nan 0.000 0.451 170 V N 0.571 120.407 119.914 -0.130 0.000 2.233 170 V HA -0.254 3.868 4.120 0.002 0.000 0.247 170 V C 2.248 178.160 176.094 -0.302 0.000 1.050 170 V CA 1.765 63.859 62.300 -0.342 0.000 1.010 170 V CB -0.653 30.808 31.823 -0.603 0.000 0.637 170 V HN 0.373 nan 8.190 nan 0.000 0.444 171 H N -0.384 118.615 119.070 -0.118 0.000 2.502 171 H HA -0.041 4.517 4.556 0.003 0.000 0.283 171 H C 2.443 177.745 175.328 -0.043 0.000 1.015 171 H CA 1.200 57.204 56.048 -0.074 0.000 1.298 171 H CB 0.120 29.840 29.762 -0.070 0.000 1.411 171 H HN 0.574 nan 8.280 nan 0.000 0.556 172 Q N 0.268 120.096 119.800 0.047 0.000 2.096 172 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 172 Q C 2.305 178.306 176.000 0.002 0.000 0.982 172 Q CA 1.230 57.047 55.803 0.025 0.000 0.850 172 Q CB 0.146 28.897 28.738 0.022 0.000 0.901 172 Q HN 0.459 nan 8.270 nan 0.000 0.422 173 I N 0.355 120.918 120.570 -0.010 0.000 2.277 173 I HA -0.221 3.950 4.170 0.002 0.000 0.243 173 I C 2.212 178.313 176.117 -0.027 0.000 1.094 173 I CA 0.883 62.176 61.300 -0.011 0.000 1.393 173 I CB -0.168 37.857 38.000 0.041 0.000 1.078 173 I HN 0.087 nan 8.210 nan 0.000 0.417 174 K N 0.828 121.198 120.400 -0.049 0.000 2.074 174 K HA -0.232 4.089 4.320 0.002 0.000 0.209 174 K C 1.927 178.522 176.600 -0.008 0.000 1.048 174 K CA 1.536 57.798 56.287 -0.041 0.000 0.926 174 K CB -0.198 32.206 32.500 -0.160 0.000 0.713 174 K HN 0.368 nan 8.250 nan 0.000 0.444 175 E N 0.395 120.599 120.200 0.006 0.000 2.209 175 E HA -0.168 4.184 4.350 0.002 0.000 0.196 175 E C 1.580 178.174 176.600 -0.011 0.000 0.993 175 E CA 0.857 57.267 56.400 0.015 0.000 0.819 175 E CB 0.042 29.756 29.700 0.023 0.000 0.745 175 E HN 0.301 nan 8.360 nan 0.000 0.477 176 L N 0.078 121.280 121.223 -0.036 0.000 2.640 176 L HA 0.143 4.484 4.340 0.002 0.000 0.230 176 L C 0.484 177.293 176.870 -0.102 0.000 1.123 176 L CA -0.304 54.499 54.840 -0.062 0.000 0.900 176 L CB 0.736 42.752 42.059 -0.072 0.000 1.146 176 L HN -0.061 nan 8.230 nan 0.000 0.484 177 V N -4.321 115.531 119.914 -0.104 0.000 3.074 177 V HA 0.645 4.766 4.120 0.002 0.000 0.314 177 V C 0.343 176.414 176.094 -0.039 0.000 1.117 177 V CA -0.931 61.276 62.300 -0.155 0.000 1.014 177 V CB 1.585 33.201 31.823 -0.344 0.000 1.057 177 V HN 0.148 nan 8.190 nan 0.000 0.438 178 S N 0.457 116.149 115.700 -0.013 0.000 2.580 178 S HA 0.090 4.561 4.470 0.002 0.000 0.266 178 S C 0.599 175.253 174.600 0.089 0.000 1.354 178 S CA 0.466 58.691 58.200 0.042 0.000 1.008 178 S CB 0.492 63.721 63.200 0.048 0.000 0.898 178 S HN 0.828 nan 8.310 nan 0.000 0.555 179 D N 0.696 121.139 120.400 0.072 0.000 2.263 179 D HA -0.062 4.580 4.640 0.002 0.000 0.208 179 D C 0.914 177.262 176.300 0.081 0.000 0.971 179 D CA 1.133 55.182 54.000 0.082 0.000 0.867 179 D CB -0.314 40.522 40.800 0.061 0.000 0.929 179 D HN 0.614 nan 8.370 nan 0.000 0.492 180 D N -0.711 119.730 120.400 0.069 0.000 2.323 180 D HA -0.026 4.616 4.640 0.002 0.000 0.209 180 D C 0.399 176.709 176.300 0.017 0.000 0.973 180 D CA -0.138 53.878 54.000 0.026 0.000 0.874 180 D CB -0.139 40.679 40.800 0.031 0.000 0.930 180 D HN 0.135 nan 8.370 nan 0.000 0.521 181 F N 1.322 121.240 119.950 -0.053 0.000 2.529 181 F HA 0.160 4.689 4.527 0.003 0.000 0.365 181 F C 0.356 176.111 175.800 -0.074 0.000 1.102 181 F CA -0.183 57.783 58.000 -0.055 0.000 1.271 181 F CB 0.371 39.361 39.000 -0.018 0.000 1.120 181 F HN -0.248 nan 8.300 nan 0.000 0.579 182 I N 6.995 127.170 120.570 -0.660 0.000 2.336 182 I HA 0.189 4.361 4.170 0.002 0.000 0.292 182 I C -1.003 175.002 176.117 -0.187 0.000 0.991 182 I CA -0.752 60.292 61.300 -0.426 0.000 1.227 182 I CB 1.195 38.955 38.000 -0.400 0.000 1.366 182 I HN 0.348 nan 8.210 nan 0.000 0.466 183 L N 7.881 129.314 121.223 0.350 0.000 2.287 183 L HA 0.507 4.848 4.340 0.002 0.000 0.287 183 L C -0.534 176.588 176.870 0.420 0.000 1.022 183 L CA 0.016 55.059 54.840 0.338 0.000 0.814 183 L CB 1.160 43.381 42.059 0.269 0.000 1.217 183 L HN 0.395 nan 8.230 nan 0.000 0.420 184 L N 1.818 123.184 121.223 0.239 0.000 2.346 184 L HA 0.527 4.869 4.340 0.002 0.000 0.276 184 L C 0.331 176.950 176.870 -0.417 0.000 1.006 184 L CA -0.555 54.294 54.840 0.015 0.000 0.817 184 L CB 2.039 44.065 42.059 -0.056 0.000 1.272 184 L HN 0.537 nan 8.230 nan 0.000 0.421 185 S N 1.054 116.234 115.700 -0.867 0.000 2.549 185 S HA 0.308 4.780 4.470 0.002 0.000 0.279 185 S C 0.874 175.174 174.600 -0.499 0.000 1.321 185 S CA -0.041 57.465 58.200 -1.156 0.000 1.054 185 S CB 0.918 63.529 63.200 -0.981 0.000 0.899 185 S HN 0.811 nan 8.310 nan 0.000 0.497 186 G N 2.543 111.121 108.800 -0.371 0.000 3.605 186 G HA2 0.245 4.207 3.960 0.002 0.000 0.277 186 G HA3 0.245 4.207 3.960 0.002 0.000 0.277 186 G C -0.472 174.339 174.900 -0.149 0.000 1.093 186 G CA -0.331 44.654 45.100 -0.192 0.000 0.821 186 G HN 0.701 nan 8.290 nan 0.000 0.532 187 D N -0.414 119.856 120.400 -0.216 0.000 2.346 187 D HA 0.201 4.843 4.640 0.002 0.000 0.255 187 D C 0.703 176.871 176.300 -0.220 0.000 1.276 187 D CA -0.529 53.349 54.000 -0.204 0.000 0.941 187 D CB 0.901 41.597 40.800 -0.172 0.000 1.199 187 D HN -0.142 nan 8.370 nan 0.000 0.537 188 D N 2.287 122.569 120.400 -0.197 0.000 2.133 188 D HA -0.220 4.422 4.640 0.002 0.000 0.195 188 D C 1.809 177.797 176.300 -0.521 0.000 0.997 188 D CA 1.333 55.146 54.000 -0.313 0.000 0.840 188 D CB 0.210 40.944 40.800 -0.109 0.000 0.947 188 D HN 0.562 nan 8.370 nan 0.000 0.452 189 A N 0.706 123.370 122.820 -0.260 0.000 1.972 189 A HA -0.149 4.172 4.320 0.002 0.000 0.219 189 A C 2.187 179.716 177.584 -0.091 0.000 1.169 189 A CA 2.101 54.068 52.037 -0.117 0.000 0.635 189 A CB -0.222 18.771 19.000 -0.013 0.000 0.810 189 A HN 0.323 nan 8.150 nan 0.000 0.446 190 S N -1.666 113.971 115.700 -0.105 0.000 2.539 190 S HA 0.533 5.004 4.470 0.002 0.000 0.221 190 S C 1.621 176.210 174.600 -0.019 0.000 0.987 190 S CA 0.640 58.819 58.200 -0.036 0.000 0.929 190 S CB 0.141 63.339 63.200 -0.004 0.000 0.832 190 S HN 0.702 nan 8.310 nan 0.000 0.492 191 A N 2.135 124.891 122.820 -0.106 0.000 1.902 191 A HA 0.075 4.396 4.320 0.002 0.000 0.217 191 A C 2.077 179.692 177.584 0.052 0.000 1.181 191 A CA 1.481 53.471 52.037 -0.078 0.000 0.623 191 A CB -0.792 18.112 19.000 -0.161 0.000 0.818 191 A HN 0.529 nan 8.150 nan 0.000 0.443 192 L N 0.260 121.505 121.223 0.037 0.000 2.046 192 L HA -0.160 4.182 4.340 0.002 0.000 0.208 192 L C 1.661 178.571 176.870 0.067 0.000 1.077 192 L CA 2.413 57.304 54.840 0.084 0.000 0.747 192 L CB -0.748 41.370 42.059 0.098 0.000 0.896 192 L HN 0.359 nan 8.230 nan 0.000 0.432 193 D N -0.785 119.644 120.400 0.049 0.000 2.116 193 D HA -0.288 4.354 4.640 0.002 0.000 0.193 193 D C 2.080 178.407 176.300 0.045 0.000 0.998 193 D CA 1.800 55.810 54.000 0.017 0.000 0.836 193 D CB -0.407 40.410 40.800 0.027 0.000 0.951 193 D HN 0.435 nan 8.370 nan 0.000 0.449 194 F N 0.844 120.761 119.950 -0.054 0.000 2.134 194 F HA -0.168 4.361 4.527 0.002 0.000 0.299 194 F C 2.486 178.247 175.800 -0.064 0.000 1.097 194 F CA 1.297 59.265 58.000 -0.053 0.000 1.264 194 F CB -0.072 38.901 39.000 -0.046 0.000 1.001 194 F HN -0.154 nan 8.300 nan 0.000 0.479 195 M N -0.453 119.271 119.600 0.207 0.000 2.200 195 M HA -0.202 4.279 4.480 0.002 0.000 0.265 195 M C 2.297 178.615 176.300 0.029 0.000 1.066 195 M CA 1.586 56.957 55.300 0.118 0.000 1.127 195 M CB -0.590 32.116 32.600 0.177 0.000 1.379 195 M HN 0.250 nan 8.290 nan 0.000 0.420 196 Q N 1.053 120.811 119.800 -0.069 0.000 2.181 196 Q HA -0.150 4.192 4.340 0.002 0.000 0.205 196 Q C 1.742 177.584 176.000 -0.262 0.000 0.980 196 Q CA 1.266 56.829 55.803 -0.399 0.000 0.862 196 Q CB -0.060 28.265 28.738 -0.687 0.000 0.905 196 Q HN 0.521 nan 8.270 nan 0.000 0.429 197 L N -1.384 119.739 121.223 -0.167 0.000 2.552 197 L HA 0.087 4.428 4.340 0.002 0.000 0.227 197 L C 1.226 178.046 176.870 -0.083 0.000 1.146 197 L CA 0.713 55.502 54.840 -0.086 0.000 0.858 197 L CB 0.260 42.260 42.059 -0.098 0.000 0.969 197 L HN 0.568 nan 8.230 nan 0.000 0.451 198 G N -1.263 107.424 108.800 -0.189 0.000 2.273 198 G HA2 -0.153 3.808 3.960 0.002 0.000 0.162 198 G HA3 -0.153 3.808 3.960 0.002 0.000 0.162 198 G C 0.527 175.131 174.900 -0.493 0.000 1.006 198 G CA -0.429 44.512 45.100 -0.266 0.000 0.704 198 G HN 0.417 nan 8.290 nan 0.000 0.487 199 G N -0.858 107.659 108.800 -0.472 0.000 2.636 199 G HA2 0.465 4.427 3.960 0.002 0.000 0.246 199 G HA3 0.465 4.427 3.960 0.002 0.000 0.246 199 G C 0.274 175.026 174.900 -0.247 0.000 1.216 199 G CA 0.126 45.002 45.100 -0.373 0.000 0.854 199 G HN 0.427 nan 8.290 nan 0.000 0.572 200 H N -0.662 118.507 119.070 0.165 0.000 2.652 200 H HA 0.414 4.972 4.556 0.003 0.000 0.274 200 H C 1.214 176.600 175.328 0.097 0.000 1.021 200 H CA 0.593 56.703 56.048 0.103 0.000 1.187 200 H CB 1.028 30.827 29.762 0.062 0.000 1.505 200 H HN 0.872 nan 8.280 nan 0.000 0.530 201 G N -0.439 108.485 108.800 0.207 0.000 2.323 201 G HA2 0.306 4.267 3.960 0.002 0.000 0.291 201 G HA3 0.306 4.267 3.960 0.002 0.000 0.291 201 G C -1.974 172.946 174.900 0.034 0.000 1.278 201 G CA -0.092 45.075 45.100 0.112 0.000 0.860 201 G HN 0.120 nan 8.290 nan 0.000 0.504 202 V N -0.000 119.898 119.914 -0.026 0.000 2.851 202 V HA 0.669 4.790 4.120 0.002 0.000 0.307 202 V C -1.085 174.954 176.094 -0.093 0.000 1.129 202 V CA -0.841 61.395 62.300 -0.107 0.000 0.932 202 V CB 1.666 33.429 31.823 -0.099 0.000 1.024 202 V HN 0.758 nan 8.190 nan 0.000 0.426 203 I N 5.622 126.109 120.570 -0.137 0.000 2.291 203 I HA 0.419 4.590 4.170 0.002 0.000 0.290 203 I C 0.236 176.292 176.117 -0.102 0.000 1.050 203 I CA 0.206 61.428 61.300 -0.129 0.000 1.245 203 I CB 1.463 39.351 38.000 -0.186 0.000 1.405 203 I HN 0.610 nan 8.210 nan 0.000 0.478 204 S N 4.657 120.324 115.700 -0.054 0.000 2.454 204 S HA 0.397 4.869 4.470 0.002 0.000 0.306 204 S C 0.826 175.453 174.600 0.045 0.000 1.100 204 S CA -0.717 57.485 58.200 0.003 0.000 1.087 204 S CB 1.739 64.952 63.200 0.021 0.000 1.019 204 S HN 0.365 nan 8.310 nan 0.000 0.480 205 V N 4.714 124.694 119.914 0.110 0.000 2.346 205 V HA -0.075 4.046 4.120 0.002 0.000 0.244 205 V C 2.533 178.696 176.094 0.115 0.000 1.037 205 V CA 2.213 64.580 62.300 0.112 0.000 1.029 205 V CB -1.185 30.729 31.823 0.151 0.000 0.663 205 V HN 0.940 nan 8.190 nan 0.000 0.454 206 T N 0.970 115.631 114.554 0.178 0.000 2.737 206 T HA -0.229 4.123 4.350 0.002 0.000 0.269 206 T C 2.024 176.824 174.700 0.167 0.000 1.040 206 T CA 1.634 63.851 62.100 0.194 0.000 1.142 206 T CB -0.491 68.579 68.868 0.337 0.000 0.861 206 T HN 0.565 nan 8.240 nan 0.000 0.456 207 A N 2.231 125.146 122.820 0.159 0.000 2.024 207 A HA -0.183 4.138 4.320 0.002 0.000 0.220 207 A C 2.223 179.985 177.584 0.295 0.000 1.164 207 A CA 1.308 53.453 52.037 0.181 0.000 0.643 207 A CB -0.630 18.440 19.000 0.116 0.000 0.806 207 A HN 0.478 nan 8.150 nan 0.000 0.451 208 N N -0.120 118.723 118.700 0.239 0.000 2.192 208 N HA -0.159 4.582 4.740 0.002 0.000 0.188 208 N C 1.512 177.176 175.510 0.258 0.000 1.013 208 N CA 2.223 55.447 53.050 0.290 0.000 0.863 208 N CB -0.072 38.499 38.487 0.141 0.000 0.990 208 N HN 0.633 nan 8.380 nan 0.000 0.430 209 V N -4.381 115.638 119.914 0.176 0.000 3.502 209 V HA 0.599 4.720 4.120 0.002 0.000 0.288 209 V C 0.596 176.778 176.094 0.147 0.000 1.461 209 V CA 0.193 62.545 62.300 0.087 0.000 1.029 209 V CB 0.574 32.402 31.823 0.008 0.000 0.843 209 V HN 0.082 nan 8.190 nan 0.000 0.438 210 A N 0.125 123.058 122.820 0.187 0.000 3.308 210 A HA 0.881 5.203 4.320 0.002 0.000 0.275 210 A C 1.302 178.963 177.584 0.129 0.000 0.950 210 A CA 0.455 52.579 52.037 0.146 0.000 0.987 210 A CB 0.416 19.474 19.000 0.097 0.000 1.146 210 A HN 0.724 nan 8.150 nan 0.000 0.488 211 A N 0.551 123.440 122.820 0.115 0.000 1.902 211 A HA -0.113 4.209 4.320 0.002 0.000 0.217 211 A C 2.177 179.730 177.584 -0.052 0.000 1.181 211 A CA 1.554 53.576 52.037 -0.026 0.000 0.623 211 A CB -0.322 18.434 19.000 -0.406 0.000 0.818 211 A HN 0.425 nan 8.150 nan 0.000 0.443 212 R N 0.080 120.537 120.500 -0.071 0.000 2.075 212 R HA -0.074 4.268 4.340 0.002 0.000 0.232 212 R C 1.851 178.152 176.300 0.000 0.000 1.126 212 R CA 1.813 57.885 56.100 -0.046 0.000 0.963 212 R CB -0.712 29.565 30.300 -0.038 0.000 0.858 212 R HN 0.630 nan 8.270 nan 0.000 0.435 213 E N -0.466 119.750 120.200 0.026 0.000 2.072 213 E HA -0.093 4.258 4.350 0.002 0.000 0.191 213 E C 1.936 178.572 176.600 0.058 0.000 0.985 213 E CA 1.085 57.510 56.400 0.042 0.000 0.801 213 E CB -0.190 29.540 29.700 0.051 0.000 0.750 213 E HN 0.117 nan 8.360 nan 0.000 0.452 214 M N 0.148 119.791 119.600 0.071 0.000 2.099 214 M HA -0.022 4.459 4.480 0.002 0.000 0.262 214 M C 2.330 178.663 176.300 0.055 0.000 1.067 214 M CA 1.562 56.913 55.300 0.085 0.000 1.124 214 M CB -1.163 31.497 32.600 0.100 0.000 1.353 214 M HN 0.193 nan 8.290 nan 0.000 0.410 215 A N 0.536 123.374 122.820 0.030 0.000 1.883 215 A HA -0.212 4.110 4.320 0.002 0.000 0.217 215 A C 1.897 179.491 177.584 0.017 0.000 1.186 215 A CA 2.165 54.210 52.037 0.013 0.000 0.624 215 A CB -0.862 18.131 19.000 -0.011 0.000 0.822 215 A HN 0.423 nan 8.150 nan 0.000 0.444 216 D N -0.804 119.606 120.400 0.017 0.000 2.104 216 D HA -0.185 4.456 4.640 0.002 0.000 0.194 216 D C 1.933 178.251 176.300 0.031 0.000 0.994 216 D CA 1.703 55.714 54.000 0.018 0.000 0.830 216 D CB -0.404 40.406 40.800 0.016 0.000 0.959 216 D HN 0.556 nan 8.370 nan 0.000 0.452 217 M N 0.056 119.687 119.600 0.051 0.000 2.117 217 M HA -0.168 4.313 4.480 0.002 0.000 0.262 217 M C 2.027 178.371 176.300 0.074 0.000 1.065 217 M CA 1.392 56.735 55.300 0.072 0.000 1.114 217 M CB -0.039 32.621 32.600 0.100 0.000 1.361 217 M HN 0.044 nan 8.290 nan 0.000 0.408 218 C N 0.454 119.793 119.300 0.065 0.000 2.440 218 C HA -0.122 4.340 4.460 0.002 0.000 0.278 218 C C 2.695 177.715 174.990 0.050 0.000 1.295 218 C CA 1.240 60.297 59.018 0.066 0.000 1.738 218 C CB -1.017 26.755 27.740 0.055 0.000 1.987 218 C HN 0.609 nan 8.230 nan 0.000 0.492 219 K N 0.687 121.105 120.400 0.029 0.000 2.025 219 K HA -0.072 4.249 4.320 0.002 0.000 0.207 219 K C 1.938 178.534 176.600 -0.007 0.000 1.049 219 K CA 1.199 57.493 56.287 0.011 0.000 0.933 219 K CB -0.273 32.227 32.500 0.001 0.000 0.714 219 K HN 0.396 nan 8.250 nan 0.000 0.438 220 L N 0.740 121.958 121.223 -0.008 0.000 2.013 220 L HA -0.250 4.092 4.340 0.002 0.000 0.212 220 L C 2.629 179.445 176.870 -0.091 0.000 1.073 220 L CA 1.572 56.387 54.840 -0.041 0.000 0.753 220 L CB -0.579 41.472 42.059 -0.013 0.000 0.890 220 L HN 0.335 nan 8.230 nan 0.000 0.432 221 A N -0.299 122.521 122.820 -0.001 0.000 1.902 221 A HA -0.150 4.171 4.320 0.002 0.000 0.217 221 A C 2.511 180.099 177.584 0.007 0.000 1.181 221 A CA 1.642 53.718 52.037 0.066 0.000 0.623 221 A CB -0.764 18.382 19.000 0.243 0.000 0.818 221 A HN 0.412 nan 8.150 nan 0.000 0.443 222 A N -0.150 122.684 122.820 0.024 0.000 2.019 222 A HA -0.152 4.170 4.320 0.002 0.000 0.219 222 A C 1.743 179.304 177.584 -0.038 0.000 1.164 222 A CA 1.596 53.649 52.037 0.025 0.000 0.644 222 A CB -0.422 18.602 19.000 0.040 0.000 0.805 222 A HN 0.656 nan 8.150 nan 0.000 0.449 223 E N -1.610 118.529 120.200 -0.102 0.000 2.479 223 E HA 0.299 4.650 4.350 0.002 0.000 0.193 223 E C 1.026 177.482 176.600 -0.239 0.000 1.049 223 E CA 0.222 56.547 56.400 -0.125 0.000 0.870 223 E CB -0.004 29.637 29.700 -0.099 0.000 0.944 223 E HN 0.705 nan 8.360 nan 0.000 0.492 224 G N 1.835 110.357 108.800 -0.464 0.000 2.143 224 G HA2 -0.274 3.688 3.960 0.002 0.000 0.249 224 G HA3 -0.274 3.688 3.960 0.002 0.000 0.249 224 G C 0.310 174.670 174.900 -0.899 0.000 0.981 224 G CA -0.171 44.413 45.100 -0.860 0.000 0.665 224 G HN 0.180 nan 8.290 nan 0.000 0.528 225 Q N 0.017 119.451 119.800 -0.609 0.000 3.150 225 Q HA 0.402 4.743 4.340 0.002 0.000 0.297 225 Q C 1.070 176.926 176.000 -0.239 0.000 1.382 225 Q CA -0.415 55.198 55.803 -0.316 0.000 1.059 225 Q CB -0.297 28.345 28.738 -0.160 0.000 1.559 225 Q HN 0.470 nan 8.270 nan 0.000 0.548 226 F N 0.344 120.308 119.950 0.022 0.000 2.206 226 F HA -0.119 4.409 4.527 0.002 0.000 0.298 226 F C 2.239 178.055 175.800 0.027 0.000 1.090 226 F CA 0.928 58.943 58.000 0.026 0.000 1.323 226 F CB -0.665 38.349 39.000 0.024 0.000 1.028 226 F HN 0.393 nan 8.300 nan 0.000 0.492 227 A N -0.233 122.691 122.820 0.173 0.000 1.908 227 A HA -0.251 4.071 4.320 0.002 0.000 0.218 227 A C 2.206 179.839 177.584 0.082 0.000 1.181 227 A CA 2.007 54.111 52.037 0.111 0.000 0.627 227 A CB -0.891 18.154 19.000 0.075 0.000 0.818 227 A HN 0.421 nan 8.150 nan 0.000 0.445 228 E N -0.499 119.734 120.200 0.055 0.000 2.072 228 E HA -0.052 4.299 4.350 0.002 0.000 0.191 228 E C 2.199 178.835 176.600 0.059 0.000 0.985 228 E CA 0.873 57.297 56.400 0.040 0.000 0.801 228 E CB -0.238 29.469 29.700 0.012 0.000 0.750 228 E HN 0.559 nan 8.360 nan 0.000 0.452 229 A N 1.278 124.145 122.820 0.080 0.000 1.908 229 A HA -0.189 4.132 4.320 0.002 0.000 0.218 229 A C 2.095 179.751 177.584 0.120 0.000 1.181 229 A CA 1.190 53.292 52.037 0.109 0.000 0.627 229 A CB -0.421 18.676 19.000 0.161 0.000 0.818 229 A HN 0.097 nan 8.150 nan 0.000 0.445 230 R N -0.407 120.170 120.500 0.128 0.000 2.096 230 R HA -0.085 4.257 4.340 0.002 0.000 0.235 230 R C 2.392 178.748 176.300 0.092 0.000 1.127 230 R CA 1.368 57.535 56.100 0.113 0.000 0.968 230 R CB -1.061 29.302 30.300 0.104 0.000 0.861 230 R HN 0.551 nan 8.270 nan 0.000 0.440 231 A N 1.043 123.909 122.820 0.078 0.000 1.902 231 A HA -0.103 4.219 4.320 0.002 0.000 0.217 231 A C 2.289 179.912 177.584 0.065 0.000 1.181 231 A CA 1.093 53.168 52.037 0.063 0.000 0.623 231 A CB -0.431 18.597 19.000 0.047 0.000 0.818 231 A HN 0.191 nan 8.150 nan 0.000 0.443 232 I N -0.326 120.285 120.570 0.069 0.000 2.226 232 I HA -0.245 3.926 4.170 0.002 0.000 0.245 232 I C 2.376 178.547 176.117 0.089 0.000 1.100 232 I CA 1.578 62.921 61.300 0.071 0.000 1.374 232 I CB -0.459 37.584 38.000 0.072 0.000 1.057 232 I HN 0.354 nan 8.210 nan 0.000 0.413 233 N N 0.629 119.401 118.700 0.119 0.000 2.149 233 N HA -0.238 4.504 4.740 0.002 0.000 0.188 233 N C 1.857 177.435 175.510 0.113 0.000 1.019 233 N CA 1.457 54.605 53.050 0.163 0.000 0.857 233 N CB 0.010 38.603 38.487 0.176 0.000 0.997 233 N HN 0.186 nan 8.380 nan 0.000 0.426 234 Q N 0.035 119.894 119.800 0.099 0.000 2.172 234 Q HA 0.014 4.355 4.340 0.002 0.000 0.200 234 Q C 1.924 178.008 176.000 0.140 0.000 0.964 234 Q CA 0.951 56.814 55.803 0.100 0.000 0.855 234 Q CB -0.235 28.561 28.738 0.097 0.000 0.918 234 Q HN 0.425 nan 8.270 nan 0.000 0.444 235 R N -0.190 120.384 120.500 0.125 0.000 2.096 235 R HA -0.059 4.283 4.340 0.002 0.000 0.235 235 R C 1.412 177.787 176.300 0.125 0.000 1.127 235 R CA 1.073 57.267 56.100 0.156 0.000 0.968 235 R CB -0.125 30.212 30.300 0.060 0.000 0.861 235 R HN 0.267 nan 8.270 nan 0.000 0.440 236 L N 0.218 121.424 121.223 -0.028 0.000 2.509 236 L HA 0.060 4.401 4.340 0.002 0.000 0.222 236 L C 2.253 178.841 176.870 -0.471 0.000 1.123 236 L CA -0.151 54.538 54.840 -0.253 0.000 0.856 236 L CB -0.129 41.703 42.059 -0.379 0.000 0.985 236 L HN 0.245 nan 8.230 nan 0.000 0.456 237 M N 1.313 120.774 119.600 -0.232 0.000 2.108 237 M HA -0.092 4.390 4.480 0.002 0.000 0.261 237 M C -0.787 175.448 176.300 -0.108 0.000 1.066 237 M CA 2.158 57.394 55.300 -0.108 0.000 1.107 237 M CB -1.064 31.550 32.600 0.023 0.000 1.356 237 M HN -0.070 nan 8.290 nan 0.000 0.406 238 P HA -0.120 nan 4.420 nan 0.000 0.216 238 P C 1.729 178.994 177.300 -0.058 0.000 1.150 238 P CA 1.323 64.326 63.100 -0.163 0.000 0.837 238 P CB -0.195 31.309 31.700 -0.326 0.000 0.786 239 L N -1.722 119.456 121.223 -0.074 0.000 2.056 239 L HA -0.174 4.168 4.340 0.002 0.000 0.207 239 L C 2.640 179.577 176.870 0.112 0.000 1.078 239 L CA 1.282 56.119 54.840 -0.005 0.000 0.749 239 L CB -0.987 41.055 42.059 -0.028 0.000 0.901 239 L HN 0.107 nan 8.230 nan 0.000 0.433 240 H N 0.021 119.161 119.070 0.117 0.000 2.390 240 H HA -0.134 4.424 4.556 0.002 0.000 0.298 240 H C 2.032 177.511 175.328 0.251 0.000 1.106 240 H CA 1.370 57.524 56.048 0.177 0.000 1.297 240 H CB -0.319 29.507 29.762 0.107 0.000 1.375 240 H HN 0.392 nan 8.280 nan 0.000 0.509 241 N N 0.483 119.350 118.700 0.278 0.000 2.220 241 N HA -0.072 4.669 4.740 0.002 0.000 0.182 241 N C 1.703 177.369 175.510 0.260 0.000 1.023 241 N CA 0.613 53.803 53.050 0.233 0.000 0.856 241 N CB 0.129 38.685 38.487 0.116 0.000 0.997 241 N HN 0.194 nan 8.380 nan 0.000 0.429 242 K N 1.208 121.699 120.400 0.150 0.000 2.418 242 K HA 0.182 4.503 4.320 0.002 0.000 0.195 242 K C 1.766 178.394 176.600 0.046 0.000 1.035 242 K CA 0.023 56.362 56.287 0.088 0.000 1.003 242 K CB -0.222 32.295 32.500 0.029 0.000 0.793 242 K HN 0.232 nan 8.250 nan 0.000 0.494 243 L N 0.042 121.272 121.223 0.012 0.000 2.642 243 L HA -0.053 4.288 4.340 0.002 0.000 0.236 243 L C 0.569 177.094 176.870 -0.575 0.000 1.169 243 L CA 0.789 55.481 54.840 -0.247 0.000 0.851 243 L CB -0.329 41.547 42.059 -0.305 0.000 0.968 243 L HN 0.010 nan 8.230 nan 0.000 0.453 244 F N -3.086 116.896 119.950 0.055 0.000 2.764 244 F HA 0.143 4.671 4.527 0.002 0.000 0.310 244 F C 1.444 177.268 175.800 0.041 0.000 1.124 244 F CA -0.132 57.897 58.000 0.048 0.000 1.252 244 F CB -0.008 39.020 39.000 0.046 0.000 1.010 244 F HN -0.283 nan 8.300 nan 0.000 0.518 245 V N -0.040 119.943 119.914 0.115 0.000 2.490 245 V HA -0.103 4.018 4.120 0.002 0.000 0.250 245 V C 0.832 176.977 176.094 0.086 0.000 1.061 245 V CA 1.894 64.251 62.300 0.095 0.000 1.064 245 V CB -0.083 31.772 31.823 0.052 0.000 0.670 245 V HN 0.298 nan 8.190 nan 0.000 0.461 246 E N -0.614 119.621 120.200 0.059 0.000 2.359 246 E HA 0.407 4.758 4.350 0.002 0.000 0.266 246 E C -2.739 173.895 176.600 0.057 0.000 0.920 246 E CA -2.509 53.922 56.400 0.051 0.000 0.788 246 E CB 1.697 31.412 29.700 0.026 0.000 1.279 246 E HN 0.059 nan 8.360 nan 0.000 0.438 247 P HA -0.052 nan 4.420 nan 0.000 0.263 247 P C -0.726 176.601 177.300 0.046 0.000 1.195 247 P CA 0.122 63.270 63.100 0.080 0.000 0.762 247 P CB 0.202 31.938 31.700 0.061 0.000 0.799 248 N N 5.031 123.771 118.700 0.067 0.000 2.412 248 N HA -0.009 4.732 4.740 0.002 0.000 0.258 248 N C -1.703 173.823 175.510 0.026 0.000 1.236 248 N CA -0.907 52.133 53.050 -0.016 0.000 0.882 248 N CB 0.086 38.611 38.487 0.065 0.000 1.066 248 N HN 0.287 nan 8.380 nan 0.000 0.465 249 P HA 0.202 nan 4.420 nan 0.000 0.274 249 P C 0.719 178.008 177.300 -0.020 0.000 1.673 249 P CA -0.014 63.066 63.100 -0.032 0.000 1.193 249 P CB 0.025 31.719 31.700 -0.011 0.000 1.571 250 I N 1.061 121.627 120.570 -0.008 0.000 2.163 250 I HA -0.162 4.009 4.170 0.002 0.000 0.243 250 I C -0.603 175.537 176.117 0.038 0.000 1.085 250 I CA 1.789 63.100 61.300 0.018 0.000 1.347 250 I CB -1.862 36.148 38.000 0.016 0.000 1.044 250 I HN 0.074 nan 8.210 nan 0.000 0.408 251 P HA -0.086 nan 4.420 nan 0.000 0.217 251 P C 2.019 179.362 177.300 0.071 0.000 1.154 251 P CA 0.885 64.006 63.100 0.035 0.000 0.841 251 P CB 0.082 31.750 31.700 -0.052 0.000 0.788 252 V N 0.256 120.153 119.914 -0.028 0.000 2.407 252 V HA -0.241 3.881 4.120 0.002 0.000 0.248 252 V C 2.043 178.141 176.094 0.006 0.000 1.055 252 V CA 1.951 64.239 62.300 -0.021 0.000 1.049 252 V CB -0.810 30.973 31.823 -0.066 0.000 0.662 252 V HN 0.046 nan 8.190 nan 0.000 0.455 253 K N -1.371 119.042 120.400 0.022 0.000 2.057 253 K HA -0.233 4.088 4.320 0.002 0.000 0.206 253 K C 1.839 178.450 176.600 0.019 0.000 1.050 253 K CA 1.985 58.281 56.287 0.014 0.000 0.935 253 K CB -0.358 32.157 32.500 0.025 0.000 0.715 253 K HN 0.699 nan 8.250 nan 0.000 0.439 254 W N 1.592 122.866 121.300 -0.044 0.000 2.355 254 W HA -0.217 4.445 4.660 0.003 0.000 0.309 254 W C 2.166 178.658 176.519 -0.045 0.000 1.206 254 W CA 2.121 59.442 57.345 -0.040 0.000 1.284 254 W CB -0.356 29.082 29.460 -0.037 0.000 1.145 254 W HN 0.074 nan 8.180 nan 0.000 0.502 255 A N -0.169 122.631 122.820 -0.035 0.000 1.883 255 A HA -0.285 4.036 4.320 0.002 0.000 0.217 255 A C 2.005 179.393 177.584 -0.328 0.000 1.186 255 A CA 2.129 54.033 52.037 -0.222 0.000 0.624 255 A CB -1.580 17.427 19.000 0.011 0.000 0.822 255 A HN 0.437 nan 8.150 nan 0.000 0.444 256 C N -0.671 118.497 119.300 -0.219 0.000 2.401 256 C HA -0.123 4.338 4.460 0.002 0.000 0.276 256 C C 2.715 177.530 174.990 -0.292 0.000 1.233 256 C CA 1.439 60.322 59.018 -0.226 0.000 1.753 256 C CB -1.091 26.563 27.740 -0.144 0.000 2.029 256 C HN 0.751 nan 8.230 nan 0.000 0.478 257 K N 1.227 121.418 120.400 -0.348 0.000 2.026 257 K HA -0.142 4.179 4.320 0.002 0.000 0.208 257 K C 2.146 178.466 176.600 -0.466 0.000 1.048 257 K CA 1.684 57.750 56.287 -0.369 0.000 0.929 257 K CB -0.347 31.936 32.500 -0.362 0.000 0.713 257 K HN 0.396 nan 8.250 nan 0.000 0.439 258 A N 1.115 123.480 122.820 -0.758 0.000 1.972 258 A HA -0.087 4.235 4.320 0.002 0.000 0.219 258 A C 1.926 179.279 177.584 -0.385 0.000 1.169 258 A CA 1.192 52.812 52.037 -0.695 0.000 0.635 258 A CB -0.405 17.910 19.000 -1.142 0.000 0.810 258 A HN 0.364 nan 8.150 nan 0.000 0.446 259 L N -1.527 119.489 121.223 -0.344 0.000 2.592 259 L HA 0.219 4.560 4.340 0.002 0.000 0.227 259 L C 1.636 178.368 176.870 -0.230 0.000 1.127 259 L CA 0.482 55.171 54.840 -0.252 0.000 0.884 259 L CB -0.165 41.744 42.059 -0.252 0.000 1.065 259 L HN 0.568 nan 8.230 nan 0.000 0.457 260 G N 0.113 108.776 108.800 -0.229 0.000 2.159 260 G HA2 -0.290 3.671 3.960 0.002 0.000 0.256 260 G HA3 -0.290 3.671 3.960 0.002 0.000 0.256 260 G C 0.792 175.579 174.900 -0.189 0.000 0.977 260 G CA 0.359 45.349 45.100 -0.183 0.000 0.652 260 G HN 0.319 nan 8.290 nan 0.000 0.531 261 L N -0.336 120.747 121.223 -0.233 0.000 2.179 261 L HA 0.299 4.641 4.340 0.002 0.000 0.208 261 L C 1.539 178.316 176.870 -0.155 0.000 1.096 261 L CA 1.384 56.081 54.840 -0.238 0.000 0.779 261 L CB -0.046 41.815 42.059 -0.330 0.000 0.922 261 L HN 0.505 nan 8.230 nan 0.000 0.443 262 V N -5.588 114.239 119.914 -0.145 0.000 3.040 262 V HA 0.708 4.829 4.120 0.002 0.000 0.312 262 V C 0.594 176.629 176.094 -0.099 0.000 1.115 262 V CA -0.385 61.855 62.300 -0.101 0.000 0.998 262 V CB 1.541 33.313 31.823 -0.084 0.000 1.042 262 V HN -0.078 nan 8.190 nan 0.000 0.433 263 A N 1.841 124.619 122.820 -0.070 0.000 1.898 263 A HA 0.357 4.678 4.320 0.002 0.000 0.214 263 A C 1.323 178.874 177.584 -0.055 0.000 1.183 263 A CA 1.606 53.607 52.037 -0.060 0.000 0.622 263 A CB -0.422 18.553 19.000 -0.040 0.000 0.824 263 A HN 1.713 nan 8.150 nan 0.000 0.444 264 T N -2.242 112.285 114.554 -0.044 0.000 2.896 264 T HA 0.461 4.812 4.350 0.002 0.000 0.297 264 T C -0.927 173.760 174.700 -0.022 0.000 1.108 264 T CA 0.014 62.099 62.100 -0.025 0.000 1.004 264 T CB 1.916 70.781 68.868 -0.006 0.000 1.159 264 T HN 0.165 nan 8.240 nan 0.000 0.499 265 D N 0.653 121.058 120.400 0.008 0.000 2.525 265 D HA 0.161 4.802 4.640 0.002 0.000 0.229 265 D C 0.075 176.402 176.300 0.044 0.000 1.202 265 D CA -0.322 53.697 54.000 0.032 0.000 0.828 265 D CB -0.428 40.428 40.800 0.093 0.000 1.008 265 D HN 0.484 nan 8.370 nan 0.000 0.493 266 T N 0.998 115.568 114.554 0.027 0.000 2.916 266 T HA 0.337 4.688 4.350 0.002 0.000 0.303 266 T C 0.284 174.996 174.700 0.020 0.000 1.025 266 T CA 0.062 62.177 62.100 0.025 0.000 1.142 266 T CB 0.780 69.658 68.868 0.016 0.000 0.947 266 T HN 0.090 nan 8.240 nan 0.000 0.544 267 L N 2.364 123.600 121.223 0.021 0.000 2.279 267 L HA 0.612 4.954 4.340 0.002 0.000 0.262 267 L C 0.432 177.310 176.870 0.013 0.000 1.019 267 L CA -1.070 53.780 54.840 0.016 0.000 0.823 267 L CB 1.431 43.501 42.059 0.018 0.000 1.358 267 L HN 0.412 nan 8.230 nan 0.000 0.432 268 R N 0.538 121.045 120.500 0.011 0.000 2.428 268 R HA 0.568 4.910 4.340 0.002 0.000 0.294 268 R C -0.991 175.316 176.300 0.011 0.000 1.000 268 R CA -0.846 55.261 56.100 0.011 0.000 0.960 268 R CB 1.012 31.318 30.300 0.010 0.000 1.076 268 R HN 0.421 nan 8.270 nan 0.000 0.475 269 L N 4.514 125.743 121.223 0.011 0.000 2.514 269 L HA 0.037 4.379 4.340 0.002 0.000 0.280 269 L C -0.933 175.942 176.870 0.009 0.000 1.223 269 L CA -0.790 54.056 54.840 0.010 0.000 0.864 269 L CB 0.478 42.542 42.059 0.009 0.000 1.118 269 L HN 0.515 nan 8.230 nan 0.000 0.494 270 P HA 0.041 nan 4.420 nan 0.000 0.255 270 P C 0.067 177.373 177.300 0.010 0.000 1.248 270 P CA 0.140 63.245 63.100 0.008 0.000 0.807 270 P CB 0.459 32.164 31.700 0.008 0.000 1.150 271 M N 1.167 120.774 119.600 0.011 0.000 2.245 271 M HA 0.155 4.636 4.480 0.002 0.000 0.344 271 M C 0.773 177.082 176.300 0.014 0.000 1.170 271 M CA 0.792 56.100 55.300 0.014 0.000 1.135 271 M CB 0.405 33.013 32.600 0.014 0.000 1.574 271 M HN -0.031 nan 8.290 nan 0.000 0.452 272 T N 0.946 115.509 114.554 0.015 0.000 2.924 272 T HA 0.720 5.072 4.350 0.002 0.000 0.291 272 T C -2.738 171.973 174.700 0.018 0.000 1.045 272 T CA -2.055 60.054 62.100 0.014 0.000 1.015 272 T CB 1.471 70.345 68.868 0.010 0.000 1.103 272 T HN 0.294 nan 8.240 nan 0.000 0.496 273 P HA 0.209 nan 4.420 nan 0.000 0.269 273 P C 0.131 177.435 177.300 0.007 0.000 1.209 273 P CA -0.580 62.536 63.100 0.027 0.000 0.776 273 P CB 0.311 32.027 31.700 0.026 0.000 0.876 274 I N 1.860 122.431 120.570 0.002 0.000 2.815 274 I HA -0.027 4.145 4.170 0.002 0.000 0.291 274 I C 0.927 176.993 176.117 -0.083 0.000 1.209 274 I CA 0.328 61.596 61.300 -0.053 0.000 1.431 274 I CB 0.540 38.474 38.000 -0.110 0.000 1.351 274 I HN 0.447 nan 8.210 nan 0.000 0.585 275 T N 2.134 116.648 114.554 -0.067 0.000 2.828 275 T HA 0.117 4.468 4.350 0.002 0.000 0.290 275 T C 0.866 175.507 174.700 -0.099 0.000 1.019 275 T CA -0.569 61.498 62.100 -0.054 0.000 1.031 275 T CB 0.975 69.838 68.868 -0.008 0.000 1.001 275 T HN 0.596 nan 8.240 nan 0.000 0.531 276 D N -0.402 119.956 120.400 -0.070 0.000 2.123 276 D HA -0.173 4.469 4.640 0.002 0.000 0.196 276 D C 1.732 177.975 176.300 -0.096 0.000 0.992 276 D CA 1.522 55.463 54.000 -0.099 0.000 0.833 276 D CB -0.558 40.212 40.800 -0.050 0.000 0.954 276 D HN 0.821 nan 8.370 nan 0.000 0.455 277 H N 0.434 119.435 119.070 -0.114 0.000 2.352 277 H HA -0.081 4.477 4.556 0.002 0.000 0.299 277 H C 2.012 177.267 175.328 -0.121 0.000 1.097 277 H CA 1.928 57.918 56.048 -0.097 0.000 1.311 277 H CB -0.260 29.463 29.762 -0.065 0.000 1.377 277 H HN 0.175 nan 8.280 nan 0.000 0.504 278 G N 0.729 109.484 108.800 -0.075 0.000 2.402 278 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 278 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 278 G C 2.018 176.737 174.900 -0.302 0.000 1.162 278 G CA 0.481 45.495 45.100 -0.144 0.000 0.777 278 G HN 0.350 nan 8.290 nan 0.000 0.539 279 R N 0.414 120.655 120.500 -0.432 0.000 2.094 279 R HA -0.135 4.206 4.340 0.002 0.000 0.239 279 R C 2.105 178.040 176.300 -0.607 0.000 1.137 279 R CA 2.031 57.648 56.100 -0.805 0.000 0.943 279 R CB -0.368 29.448 30.300 -0.807 0.000 0.850 279 R HN 0.205 nan 8.270 nan 0.000 0.433 280 D N 0.290 120.462 120.400 -0.381 0.000 2.123 280 D HA -0.161 4.481 4.640 0.002 0.000 0.196 280 D C 1.960 178.138 176.300 -0.204 0.000 0.992 280 D CA 1.265 55.116 54.000 -0.249 0.000 0.833 280 D CB -0.191 40.489 40.800 -0.200 0.000 0.954 280 D HN 0.350 nan 8.370 nan 0.000 0.455 281 I N 0.387 120.805 120.570 -0.254 0.000 2.179 281 I HA -0.222 3.949 4.170 0.002 0.000 0.242 281 I C 2.378 178.438 176.117 -0.095 0.000 1.088 281 I CA 0.609 61.800 61.300 -0.182 0.000 1.357 281 I CB -0.066 37.794 38.000 -0.232 0.000 1.051 281 I HN -0.109 nan 8.210 nan 0.000 0.409 282 V N 0.898 120.751 119.914 -0.101 0.000 2.343 282 V HA -0.307 3.814 4.120 0.002 0.000 0.247 282 V C 2.488 178.671 176.094 0.148 0.000 1.051 282 V CA 1.928 64.248 62.300 0.034 0.000 1.036 282 V CB -0.736 31.143 31.823 0.092 0.000 0.654 282 V HN 0.417 nan 8.190 nan 0.000 0.451 283 K N 0.416 120.891 120.400 0.125 0.000 2.063 283 K HA -0.198 4.124 4.320 0.002 0.000 0.208 283 K C 2.191 178.864 176.600 0.121 0.000 1.048 283 K CA 1.633 58.063 56.287 0.240 0.000 0.928 283 K CB -0.341 32.280 32.500 0.201 0.000 0.713 283 K HN 0.425 nan 8.250 nan 0.000 0.442 284 A N 1.030 123.880 122.820 0.049 0.000 1.902 284 A HA -0.099 4.222 4.320 0.002 0.000 0.217 284 A C 2.343 179.969 177.584 0.071 0.000 1.181 284 A CA 1.858 53.921 52.037 0.044 0.000 0.623 284 A CB -0.863 18.140 19.000 0.005 0.000 0.818 284 A HN 0.490 nan 8.150 nan 0.000 0.443 285 A N -0.326 122.526 122.820 0.053 0.000 1.940 285 A HA -0.072 4.250 4.320 0.002 0.000 0.219 285 A C 2.172 179.810 177.584 0.091 0.000 1.176 285 A CA 1.548 53.617 52.037 0.053 0.000 0.631 285 A CB -0.599 18.413 19.000 0.020 0.000 0.814 285 A HN 0.481 nan 8.150 nan 0.000 0.446 286 L N -1.026 120.254 121.223 0.094 0.000 2.093 286 L HA -0.250 4.092 4.340 0.002 0.000 0.208 286 L C 2.889 179.801 176.870 0.070 0.000 1.085 286 L CA 1.573 56.461 54.840 0.079 0.000 0.755 286 L CB -0.503 41.606 42.059 0.085 0.000 0.904 286 L HN 0.501 nan 8.230 nan 0.000 0.435 287 Q N -1.377 118.470 119.800 0.078 0.000 2.079 287 Q HA -0.223 4.119 4.340 0.002 0.000 0.200 287 Q C 2.194 178.230 176.000 0.060 0.000 0.974 287 Q CA 1.152 56.989 55.803 0.057 0.000 0.840 287 Q CB -0.284 28.485 28.738 0.051 0.000 0.898 287 Q HN 0.474 nan 8.270 nan 0.000 0.430 288 H N 0.487 119.561 119.070 0.006 0.000 2.426 288 H HA -0.075 4.482 4.556 0.002 0.000 0.298 288 H C 1.522 176.847 175.328 -0.004 0.000 1.107 288 H CA 1.647 57.696 56.048 0.001 0.000 1.298 288 H CB 0.217 29.978 29.762 -0.001 0.000 1.377 288 H HN 0.282 nan 8.280 nan 0.000 0.519 289 A N -0.253 122.655 122.820 0.146 0.000 2.208 289 A HA 0.208 4.529 4.320 0.002 0.000 0.209 289 A C 1.894 179.486 177.584 0.013 0.000 1.161 289 A CA 1.016 53.105 52.037 0.086 0.000 0.782 289 A CB -0.499 18.546 19.000 0.075 0.000 0.816 289 A HN 0.624 nan 8.150 nan 0.000 0.477 290 G N -0.956 107.842 108.800 -0.005 0.000 2.176 290 G HA2 -0.252 3.709 3.960 0.002 0.000 0.252 290 G HA3 -0.252 3.709 3.960 0.002 0.000 0.252 290 G C 0.566 175.465 174.900 -0.002 0.000 1.024 290 G CA 0.595 45.687 45.100 -0.014 0.000 0.755 290 G HN 0.505 nan 8.290 nan 0.000 0.507 291 L N -2.055 119.172 121.223 0.006 0.000 2.513 291 L HA 0.553 4.895 4.340 0.002 0.000 0.222 291 L C 1.048 177.907 176.870 -0.017 0.000 1.096 291 L CA 0.204 55.042 54.840 -0.003 0.000 0.857 291 L CB 0.153 42.213 42.059 0.002 0.000 1.026 291 L HN 0.317 nan 8.230 nan 0.000 0.469 292 L N 0.000 121.219 121.223 -0.006 0.000 2.949 292 L HA 0.000 4.341 4.340 0.002 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.060 42.059 0.002 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502