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 1fcj_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGER 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.534 174.600 -0.110 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 2 K N 1.267 121.587 120.400 -0.132 0.000 2.895 2 K HA 0.505 4.825 4.320 -0.000 0.000 0.191 2 K C -1.700 174.734 176.600 -0.277 0.000 1.117 2 K CA -0.332 55.814 56.287 -0.235 0.000 0.988 2 K CB 0.193 32.583 32.500 -0.185 0.000 1.181 2 K HN 0.712 nan 8.250 nan 0.000 0.598 3 I N 3.392 123.798 120.570 -0.273 0.000 2.389 3 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 3 I C -0.728 175.255 176.117 -0.223 0.000 0.999 3 I CA -1.077 60.123 61.300 -0.167 0.000 1.129 3 I CB 1.030 38.989 38.000 -0.067 0.000 1.288 3 I HN 0.310 nan 8.210 nan 0.000 0.444 4 Y N 5.101 125.410 120.300 0.015 0.000 2.359 4 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 4 Y C 1.511 177.428 175.900 0.029 0.000 1.058 4 Y CA -0.221 57.896 58.100 0.027 0.000 1.244 4 Y CB 0.671 39.161 38.460 0.050 0.000 1.187 4 Y HN 0.508 nan 8.280 nan 0.000 0.510 5 E N 1.658 121.942 120.200 0.140 0.000 2.268 5 E HA -0.088 4.261 4.350 -0.000 0.000 0.195 5 E C -0.212 176.455 176.600 0.112 0.000 0.995 5 E CA 0.951 57.404 56.400 0.089 0.000 0.836 5 E CB -0.185 29.538 29.700 0.039 0.000 0.763 5 E HN 0.860 nan 8.360 nan 0.000 0.491 6 D N -2.617 117.882 120.400 0.165 0.000 2.671 6 D HA 0.034 4.674 4.640 -0.000 0.000 0.273 6 D C 0.238 176.653 176.300 0.192 0.000 1.264 6 D CA -0.692 53.402 54.000 0.157 0.000 0.788 6 D CB -0.022 40.859 40.800 0.136 0.000 1.324 6 D HN -0.349 nan 8.370 nan 0.000 0.424 7 N N -0.419 118.388 118.700 0.178 0.000 2.364 7 N HA -0.158 4.581 4.740 -0.000 0.000 0.183 7 N C 1.481 177.174 175.510 0.304 0.000 1.022 7 N CA 1.653 54.815 53.050 0.186 0.000 0.883 7 N CB -0.111 38.487 38.487 0.185 0.000 0.965 7 N HN 0.460 nan 8.380 nan 0.000 0.438 8 S N -0.483 115.416 115.700 0.333 0.000 2.402 8 S HA -0.048 4.421 4.470 -0.000 0.000 0.229 8 S C 1.819 176.712 174.600 0.489 0.000 1.021 8 S CA 0.545 58.948 58.200 0.338 0.000 0.974 8 S CB -0.475 62.865 63.200 0.233 0.000 0.800 8 S HN 0.333 nan 8.310 nan 0.000 0.484 9 L N 2.179 123.670 121.223 0.447 0.000 2.610 9 L HA 0.068 4.407 4.340 -0.000 0.000 0.232 9 L C 2.474 179.490 176.870 0.244 0.000 1.149 9 L CA 1.113 56.208 54.840 0.424 0.000 0.872 9 L CB -0.703 41.561 42.059 0.342 0.000 0.992 9 L HN 0.582 nan 8.230 nan 0.000 0.447 10 T N -2.417 112.119 114.554 -0.030 0.000 3.129 10 T HA 0.164 4.513 4.350 -0.000 0.000 0.251 10 T C 0.857 175.501 174.700 -0.093 0.000 1.117 10 T CA -0.479 61.377 62.100 -0.407 0.000 1.034 10 T CB -0.793 67.776 68.868 -0.499 0.000 0.968 10 T HN 0.269 nan 8.240 nan 0.000 0.526 11 I N -0.093 120.525 120.570 0.080 0.000 2.892 11 I HA 0.543 4.712 4.170 -0.000 0.000 0.287 11 I C 1.103 177.266 176.117 0.077 0.000 1.205 11 I CA 0.156 61.500 61.300 0.073 0.000 1.409 11 I CB -0.528 37.520 38.000 0.080 0.000 1.367 11 I HN 0.442 nan 8.210 nan 0.000 0.597 12 G N 3.208 112.021 108.800 0.023 0.000 2.642 12 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.231 12 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.231 12 G C -0.016 174.900 174.900 0.027 0.000 1.338 12 G CA 0.234 45.314 45.100 -0.034 0.000 0.883 12 G HN 1.588 nan 8.290 nan 0.000 0.570 13 H N -0.853 118.242 119.070 0.041 0.000 2.770 13 H HA -0.138 4.418 4.556 -0.001 0.000 0.309 13 H C 1.287 176.637 175.328 0.038 0.000 1.206 13 H CA 2.088 58.162 56.048 0.043 0.000 1.147 13 H CB -2.086 27.709 29.762 0.055 0.000 1.422 13 H HN 1.329 nan 8.280 nan 0.000 0.420 14 T N -0.620 113.978 114.554 0.073 0.000 2.913 14 T HA 0.382 4.731 4.350 -0.000 0.000 0.297 14 T C -1.927 172.814 174.700 0.069 0.000 1.029 14 T CA -1.507 60.634 62.100 0.068 0.000 1.104 14 T CB 1.977 70.877 68.868 0.053 0.000 0.964 14 T HN 0.132 nan 8.240 nan 0.000 0.532 15 P HA 0.308 nan 4.420 nan 0.000 0.278 15 P C -1.062 176.268 177.300 0.049 0.000 1.238 15 P CA -0.760 62.372 63.100 0.054 0.000 0.794 15 P CB 0.817 32.544 31.700 0.045 0.000 0.955 16 L N 4.294 125.545 121.223 0.046 0.000 2.280 16 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 16 L C -0.754 176.137 176.870 0.035 0.000 1.023 16 L CA -0.500 54.367 54.840 0.045 0.000 0.819 16 L CB 1.089 43.174 42.059 0.045 0.000 1.212 16 L HN 0.088 nan 8.230 nan 0.000 0.420 17 V N 5.506 125.439 119.914 0.032 0.000 2.448 17 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 17 V C 0.262 176.369 176.094 0.022 0.000 1.025 17 V CA -0.862 61.452 62.300 0.024 0.000 0.859 17 V CB 1.561 33.396 31.823 0.021 0.000 0.988 17 V HN 0.708 nan 8.190 nan 0.000 0.431 18 R N 4.367 124.877 120.500 0.017 0.000 2.442 18 R HA 0.356 4.696 4.340 -0.000 0.000 0.291 18 R C -0.826 175.481 176.300 0.012 0.000 1.069 18 R CA -0.337 55.773 56.100 0.016 0.000 1.022 18 R CB 0.337 30.645 30.300 0.012 0.000 0.976 18 R HN 0.675 nan 8.270 nan 0.000 0.443 19 L N 5.253 126.483 121.223 0.012 0.000 2.290 19 L HA 0.161 4.501 4.340 -0.000 0.000 0.284 19 L C 0.814 177.688 176.870 0.006 0.000 1.078 19 L CA -0.450 54.395 54.840 0.007 0.000 0.815 19 L CB 1.282 43.344 42.059 0.005 0.000 1.162 19 L HN 0.769 nan 8.230 nan 0.000 0.435 20 N N 1.895 120.598 118.700 0.004 0.000 2.415 20 N HA 0.061 4.800 4.740 -0.000 0.000 0.174 20 N C 1.289 176.800 175.510 0.002 0.000 1.048 20 N CA 0.588 53.640 53.050 0.004 0.000 0.895 20 N CB 0.547 39.036 38.487 0.003 0.000 1.036 20 N HN 0.549 nan 8.380 nan 0.000 0.449 21 R N -0.032 120.469 120.500 0.000 0.000 2.307 21 R HA 0.369 4.709 4.340 -0.000 0.000 0.200 21 R C 0.217 176.515 176.300 -0.003 0.000 0.893 21 R CA 0.076 56.175 56.100 -0.001 0.000 1.042 21 R CB 1.019 31.318 30.300 -0.002 0.000 1.059 21 R HN 0.035 nan 8.270 nan 0.000 0.530 22 I N 1.490 122.058 120.570 -0.003 0.000 2.312 22 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 22 I C 0.603 176.718 176.117 -0.005 0.000 1.008 22 I CA -0.090 61.206 61.300 -0.006 0.000 1.226 22 I CB 1.402 39.398 38.000 -0.008 0.000 1.371 22 I HN 0.294 nan 8.210 nan 0.000 0.468 23 G N 5.761 114.557 108.800 -0.006 0.000 2.698 23 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 23 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 23 G C 0.105 175.008 174.900 0.004 0.000 1.345 23 G CA -0.011 45.087 45.100 -0.003 0.000 0.871 23 G HN 0.852 nan 8.290 nan 0.000 0.540 24 N N 0.812 119.519 118.700 0.010 0.000 2.362 24 N HA 0.418 5.157 4.740 -0.000 0.000 0.204 24 N C 1.645 177.163 175.510 0.014 0.000 1.166 24 N CA 1.212 54.270 53.050 0.014 0.000 0.831 24 N CB 0.369 38.869 38.487 0.021 0.000 1.008 24 N HN 2.443 nan 8.380 nan 0.000 0.472 25 G N 0.334 109.141 108.800 0.012 0.000 2.195 25 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 25 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 25 G C 0.975 175.885 174.900 0.017 0.000 0.984 25 G CA 0.152 45.259 45.100 0.012 0.000 0.633 25 G HN 0.468 nan 8.290 nan 0.000 0.525 26 R N -0.328 120.186 120.500 0.022 0.000 2.397 26 R HA 0.407 4.746 4.340 -0.000 0.000 0.241 26 R C 0.672 176.993 176.300 0.035 0.000 0.914 26 R CA -0.177 55.941 56.100 0.030 0.000 1.071 26 R CB 0.376 30.700 30.300 0.039 0.000 1.116 26 R HN 0.437 nan 8.270 nan 0.000 0.524 27 I N 2.375 122.961 120.570 0.026 0.000 2.352 27 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 27 I C -0.284 175.850 176.117 0.028 0.000 1.036 27 I CA -0.216 61.099 61.300 0.026 0.000 1.336 27 I CB 0.944 38.950 38.000 0.011 0.000 1.407 27 I HN -0.102 nan 8.210 nan 0.000 0.497 28 L N 6.970 128.217 121.223 0.040 0.000 2.298 28 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 28 L C 0.149 177.049 176.870 0.050 0.000 1.013 28 L CA -0.571 54.295 54.840 0.042 0.000 0.824 28 L CB 1.471 43.560 42.059 0.049 0.000 1.221 28 L HN 0.617 nan 8.230 nan 0.000 0.418 29 A N 3.689 126.532 122.820 0.039 0.000 2.274 29 A HA 0.446 4.766 4.320 -0.000 0.000 0.309 29 A C -0.290 177.324 177.584 0.050 0.000 1.226 29 A CA -0.535 51.525 52.037 0.039 0.000 0.853 29 A CB 0.730 19.743 19.000 0.023 0.000 1.146 29 A HN 0.706 nan 8.150 nan 0.000 0.518 30 K N 2.878 123.317 120.400 0.065 0.000 2.264 30 K HA 0.447 4.767 4.320 -0.000 0.000 0.277 30 K C -0.995 175.641 176.600 0.059 0.000 1.067 30 K CA -0.377 55.953 56.287 0.072 0.000 0.900 30 K CB 0.728 33.291 32.500 0.104 0.000 1.124 30 K HN 0.427 nan 8.250 nan 0.000 0.469 31 V N 5.555 125.499 119.914 0.050 0.000 2.276 31 V HA 0.046 4.166 4.120 -0.000 0.000 0.249 31 V C 0.791 176.915 176.094 0.051 0.000 1.160 31 V CA -0.206 62.120 62.300 0.044 0.000 1.042 31 V CB 0.565 32.410 31.823 0.036 0.000 1.224 31 V HN 0.822 nan 8.190 nan 0.000 0.496 32 E N 2.213 122.446 120.200 0.054 0.000 2.511 32 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 32 E C 2.145 178.783 176.600 0.063 0.000 1.066 32 E CA 0.975 57.411 56.400 0.060 0.000 0.871 32 E CB 0.230 29.970 29.700 0.066 0.000 0.863 32 E HN 0.854 nan 8.360 nan 0.000 0.520 33 S N 0.327 116.068 115.700 0.068 0.000 2.522 33 S HA 0.009 4.478 4.470 -0.000 0.000 0.227 33 S C 1.230 175.902 174.600 0.120 0.000 0.986 33 S CA 0.005 58.267 58.200 0.103 0.000 0.929 33 S CB 0.056 63.301 63.200 0.075 0.000 0.769 33 S HN -0.032 nan 8.310 nan 0.000 0.529 34 R N 2.944 123.490 120.500 0.077 0.000 4.164 34 R HA 0.452 4.791 4.340 -0.000 0.000 0.195 34 R C -0.658 175.667 176.300 0.042 0.000 1.712 34 R CA 0.049 56.190 56.100 0.067 0.000 1.457 34 R CB -1.308 29.023 30.300 0.052 0.000 1.387 34 R HN 0.400 nan 8.270 nan 0.000 0.785 35 N N 0.457 119.173 118.700 0.027 0.000 2.708 35 N HA 0.402 5.142 4.740 -0.000 0.000 0.257 35 N C -2.933 172.466 175.510 -0.185 0.000 1.373 35 N CA -1.913 51.104 53.050 -0.054 0.000 0.843 35 N CB 2.667 41.132 38.487 -0.037 0.000 1.503 35 N HN -0.070 nan 8.380 nan 0.000 0.504 36 P HA 0.079 nan 4.420 nan 0.000 0.271 36 P C 0.254 177.093 177.300 -0.769 0.000 1.216 36 P CA 0.487 63.193 63.100 -0.657 0.000 0.776 36 P CB 0.536 31.668 31.700 -0.946 0.000 0.881 37 S N 2.103 117.198 115.700 -1.009 0.000 3.018 37 S HA -0.289 4.181 4.470 -0.000 0.000 0.274 37 S C 0.711 174.927 174.600 -0.640 0.000 1.300 37 S CA 0.848 58.517 58.200 -0.886 0.000 1.179 37 S CB -2.951 59.996 63.200 -0.422 0.000 1.427 37 S HN 0.453 nan 8.310 nan 0.000 0.668 38 F N -0.152 119.735 119.950 -0.105 0.000 3.057 38 F HA -0.191 4.336 4.527 -0.000 0.000 0.287 38 F C 0.542 176.323 175.800 -0.033 0.000 0.834 38 F CA 0.705 58.670 58.000 -0.059 0.000 1.147 38 F CB -2.450 36.523 39.000 -0.046 0.000 1.245 38 F HN 1.255 nan 8.300 nan 0.000 0.509 39 S N -2.060 113.684 115.700 0.075 0.000 2.588 39 S HA 0.540 5.009 4.470 -0.000 0.000 0.269 39 S C 0.017 174.642 174.600 0.042 0.000 1.157 39 S CA -0.384 57.855 58.200 0.066 0.000 0.824 39 S CB 1.466 64.703 63.200 0.061 0.000 1.126 39 S HN 0.334 nan 8.310 nan 0.000 0.464 40 V N 1.828 121.775 119.914 0.055 0.000 2.688 40 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 40 V C 1.982 178.114 176.094 0.063 0.000 1.084 40 V CA 1.976 64.322 62.300 0.076 0.000 1.103 40 V CB -0.913 30.971 31.823 0.102 0.000 0.688 40 V HN 0.839 nan 8.190 nan 0.000 0.480 41 K N 0.625 121.047 120.400 0.036 0.000 2.360 41 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 41 K C 2.180 178.776 176.600 -0.007 0.000 1.046 41 K CA 1.538 57.831 56.287 0.009 0.000 0.945 41 K CB -1.644 30.855 32.500 -0.001 0.000 0.750 41 K HN 0.908 nan 8.250 nan 0.000 0.464 42 C N -0.197 119.116 119.300 0.022 0.000 2.422 42 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 42 C C 2.355 177.315 174.990 -0.050 0.000 1.305 42 C CA 0.095 59.162 59.018 0.081 0.000 1.757 42 C CB -0.814 26.985 27.740 0.097 0.000 1.962 42 C HN 0.352 nan 8.230 nan 0.000 0.499 43 R N 1.777 122.223 120.500 -0.090 0.000 2.081 43 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 43 R C 2.301 178.431 176.300 -0.284 0.000 1.131 43 R CA 2.035 58.018 56.100 -0.194 0.000 0.960 43 R CB -0.475 29.682 30.300 -0.238 0.000 0.856 43 R HN 0.842 nan 8.270 nan 0.000 0.436 44 I N -3.089 117.347 120.570 -0.223 0.000 2.852 44 I HA 0.176 4.345 4.170 -0.000 0.000 0.264 44 I C 2.056 178.023 176.117 -0.249 0.000 1.179 44 I CA 1.119 62.287 61.300 -0.220 0.000 1.480 44 I CB -0.456 37.467 38.000 -0.129 0.000 1.111 44 I HN -0.019 nan 8.210 nan 0.000 0.441 45 G N 1.385 110.045 108.800 -0.234 0.000 2.421 45 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 45 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 45 G C 1.774 176.404 174.900 -0.450 0.000 1.171 45 G CA 1.021 45.958 45.100 -0.273 0.000 0.775 45 G HN 0.560 nan 8.290 nan 0.000 0.543 46 A N 1.059 123.520 122.820 -0.599 0.000 1.855 46 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 46 A C 2.195 178.969 177.584 -1.350 0.000 1.191 46 A CA 2.046 53.414 52.037 -1.116 0.000 0.613 46 A CB -0.622 17.613 19.000 -1.274 0.000 0.829 46 A HN 0.413 nan 8.150 nan 0.000 0.442 47 N N -0.782 117.412 118.700 -0.843 0.000 2.244 47 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 47 N C 1.735 177.128 175.510 -0.195 0.000 1.016 47 N CA 1.462 54.284 53.050 -0.380 0.000 0.866 47 N CB -0.302 38.098 38.487 -0.146 0.000 0.980 47 N HN 0.496 nan 8.380 nan 0.000 0.430 48 M N -0.554 118.904 119.600 -0.235 0.000 2.175 48 M HA -0.075 4.404 4.480 -0.000 0.000 0.264 48 M C 1.719 177.933 176.300 -0.144 0.000 1.063 48 M CA 1.058 56.271 55.300 -0.146 0.000 1.119 48 M CB -0.152 32.362 32.600 -0.143 0.000 1.377 48 M HN 0.204 nan 8.290 nan 0.000 0.415 49 I N -0.994 119.436 120.570 -0.234 0.000 2.233 49 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 49 I C 2.161 178.275 176.117 -0.005 0.000 1.093 49 I CA 1.035 62.217 61.300 -0.197 0.000 1.380 49 I CB -0.370 37.472 38.000 -0.263 0.000 1.067 49 I HN 0.406 nan 8.210 nan 0.000 0.413 50 W N 1.307 122.575 121.300 -0.052 0.000 2.363 50 W HA -0.226 4.434 4.660 -0.000 0.000 0.296 50 W C 2.288 178.790 176.519 -0.028 0.000 1.212 50 W CA 1.368 58.700 57.345 -0.023 0.000 1.260 50 W CB -1.364 28.087 29.460 -0.015 0.000 1.131 50 W HN 0.309 nan 8.180 nan 0.000 0.530 51 D N -0.261 120.252 120.400 0.187 0.000 2.117 51 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 51 D C 2.242 178.572 176.300 0.050 0.000 0.982 51 D CA 2.135 56.194 54.000 0.098 0.000 0.828 51 D CB -0.284 40.547 40.800 0.052 0.000 0.967 51 D HN -0.090 nan 8.370 nan 0.000 0.464 52 A N 0.280 123.107 122.820 0.012 0.000 1.933 52 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 52 A C 2.083 179.666 177.584 -0.002 0.000 1.175 52 A CA 1.659 53.684 52.037 -0.021 0.000 0.628 52 A CB -0.654 18.296 19.000 -0.083 0.000 0.814 52 A HN 0.354 nan 8.150 nan 0.000 0.444 53 E N 0.014 120.232 120.200 0.030 0.000 2.051 53 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 53 E C 2.036 178.671 176.600 0.058 0.000 0.991 53 E CA 1.456 57.895 56.400 0.066 0.000 0.799 53 E CB -0.193 29.590 29.700 0.138 0.000 0.748 53 E HN 0.592 nan 8.360 nan 0.000 0.449 54 K N 0.635 121.073 120.400 0.063 0.000 2.103 54 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 54 K C 2.058 178.676 176.600 0.030 0.000 1.048 54 K CA 0.975 57.288 56.287 0.043 0.000 0.930 54 K CB -0.111 32.417 32.500 0.047 0.000 0.716 54 K HN 0.010 nan 8.250 nan 0.000 0.444 55 R N -0.253 120.263 120.500 0.028 0.000 2.307 55 R HA -0.005 4.334 4.340 -0.000 0.000 0.199 55 R C 1.064 177.374 176.300 0.015 0.000 1.000 55 R CA 0.591 56.702 56.100 0.018 0.000 1.023 55 R CB 0.133 30.442 30.300 0.014 0.000 0.908 55 R HN 0.443 nan 8.270 nan 0.000 0.473 56 G N 0.684 109.495 108.800 0.019 0.000 2.162 56 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 56 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 56 G C 0.833 175.741 174.900 0.013 0.000 0.976 56 G CA 0.554 45.665 45.100 0.019 0.000 0.655 56 G HN 0.322 nan 8.290 nan 0.000 0.533 57 V N -2.895 117.022 119.914 0.004 0.000 2.878 57 V HA 0.601 4.721 4.120 -0.000 0.000 0.250 57 V C 1.192 177.276 176.094 -0.017 0.000 1.075 57 V CA 1.169 63.466 62.300 -0.005 0.000 1.096 57 V CB 0.104 31.921 31.823 -0.010 0.000 0.724 57 V HN 0.639 nan 8.190 nan 0.000 0.467 58 L N 2.930 124.133 121.223 -0.032 0.000 2.282 58 L HA 0.698 5.038 4.340 -0.000 0.000 0.288 58 L C -0.351 176.538 176.870 0.032 0.000 1.033 58 L CA -0.413 54.381 54.840 -0.076 0.000 0.807 58 L CB 0.733 42.653 42.059 -0.233 0.000 1.209 58 L HN 0.700 nan 8.230 nan 0.000 0.423 59 K N 3.238 123.703 120.400 0.107 0.000 2.670 59 K HA 0.573 4.893 4.320 -0.000 0.000 0.289 59 K C -2.954 173.761 176.600 0.192 0.000 1.045 59 K CA -1.825 54.564 56.287 0.169 0.000 0.834 59 K CB 0.193 32.744 32.500 0.085 0.000 1.531 59 K HN 0.130 nan 8.250 nan 0.000 0.376 60 P HA 0.055 nan 4.420 nan 0.000 0.263 60 P C 0.424 177.763 177.300 0.066 0.000 1.195 60 P CA 1.830 64.979 63.100 0.082 0.000 0.762 60 P CB 0.513 32.236 31.700 0.038 0.000 0.799 61 G N 1.538 110.378 108.800 0.066 0.000 2.349 61 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.213 61 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.213 61 G C 0.077 174.996 174.900 0.033 0.000 1.044 61 G CA -0.179 44.941 45.100 0.034 0.000 0.633 61 G HN 0.513 nan 8.290 nan 0.000 0.506 62 V N 2.745 122.695 119.914 0.061 0.000 2.686 62 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 62 V C 0.422 176.570 176.094 0.090 0.000 1.055 62 V CA 0.522 62.847 62.300 0.043 0.000 1.050 62 V CB 1.402 33.239 31.823 0.024 0.000 0.984 62 V HN 0.748 nan 8.190 nan 0.000 0.482 63 E N 4.394 124.652 120.200 0.095 0.000 2.343 63 E HA 0.652 5.002 4.350 -0.000 0.000 0.270 63 E C -1.540 175.158 176.600 0.164 0.000 0.895 63 E CA -0.990 55.502 56.400 0.154 0.000 0.767 63 E CB 1.985 31.796 29.700 0.186 0.000 1.248 63 E HN 0.489 nan 8.360 nan 0.000 0.440 64 L N 2.027 123.308 121.223 0.096 0.000 2.375 64 L HA 0.581 4.920 4.340 -0.000 0.000 0.271 64 L C -0.434 176.444 176.870 0.014 0.000 1.107 64 L CA -1.086 53.774 54.840 0.034 0.000 0.806 64 L CB 1.522 43.566 42.059 -0.024 0.000 1.146 64 L HN 0.436 nan 8.230 nan 0.000 0.447 65 V N 2.289 122.184 119.914 -0.033 0.000 2.623 65 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 65 V C -1.309 174.749 176.094 -0.061 0.000 1.054 65 V CA -0.121 62.123 62.300 -0.094 0.000 0.882 65 V CB 2.212 33.906 31.823 -0.215 0.000 1.002 65 V HN 0.849 nan 8.190 nan 0.000 0.424 66 E N 6.895 127.065 120.200 -0.049 0.000 2.321 66 E HA 0.578 4.927 4.350 -0.000 0.000 0.278 66 E C -2.324 174.268 176.600 -0.012 0.000 0.902 66 E CA -1.547 54.839 56.400 -0.023 0.000 0.758 66 E CB 3.283 32.972 29.700 -0.019 0.000 1.213 66 E HN 0.405 nan 8.360 nan 0.000 0.426 67 P HA -0.065 nan 4.420 nan 0.000 0.227 67 P C 0.267 177.589 177.300 0.036 0.000 1.161 67 P CA 0.469 63.581 63.100 0.018 0.000 0.788 67 P CB -0.097 31.622 31.700 0.032 0.000 0.822 68 T N 0.095 114.676 114.554 0.046 0.000 2.855 68 T HA 0.084 4.434 4.350 -0.000 0.000 0.322 68 T C 0.903 175.621 174.700 0.029 0.000 1.088 68 T CA 0.159 62.288 62.100 0.048 0.000 1.104 68 T CB -0.002 68.885 68.868 0.031 0.000 0.996 68 T HN 0.223 nan 8.240 nan 0.000 0.549 69 N N -0.667 118.053 118.700 0.032 0.000 1.856 69 N HA 0.114 4.854 4.740 -0.000 0.000 0.223 69 N C 0.610 176.138 175.510 0.030 0.000 1.438 69 N CA 0.084 53.150 53.050 0.026 0.000 0.693 69 N CB -0.462 38.039 38.487 0.023 0.000 1.051 69 N HN 0.773 nan 8.380 nan 0.000 0.563 70 G N 1.271 110.092 108.800 0.035 0.000 2.928 70 G HA2 0.119 4.079 3.960 -0.000 0.000 0.163 70 G HA3 0.119 4.079 3.960 -0.000 0.000 0.163 70 G C 0.773 175.692 174.900 0.032 0.000 1.573 70 G CA 0.002 45.124 45.100 0.037 0.000 1.084 70 G HN 0.073 nan 8.290 nan 0.000 0.569 71 N N -0.170 118.549 118.700 0.031 0.000 2.244 71 N HA -0.072 4.667 4.740 -0.000 0.000 0.183 71 N C 2.269 177.787 175.510 0.014 0.000 1.016 71 N CA 1.392 54.459 53.050 0.028 0.000 0.866 71 N CB -0.363 38.142 38.487 0.030 0.000 0.980 71 N HN 0.332 nan 8.380 nan 0.000 0.430 72 T N -0.446 114.107 114.554 -0.002 0.000 2.857 72 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 72 T C 1.887 176.578 174.700 -0.015 0.000 1.048 72 T CA 1.186 63.272 62.100 -0.023 0.000 1.139 72 T CB -0.432 68.403 68.868 -0.054 0.000 0.874 72 T HN 0.345 nan 8.240 nan 0.000 0.455 73 G N 1.336 110.137 108.800 0.001 0.000 2.408 73 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.217 73 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.217 73 G C 1.503 176.410 174.900 0.012 0.000 1.150 73 G CA 0.347 45.449 45.100 0.003 0.000 0.776 73 G HN 0.476 nan 8.290 nan 0.000 0.542 74 I N 1.273 121.858 120.570 0.025 0.000 2.252 74 I HA -0.133 4.036 4.170 -0.000 0.000 0.245 74 I C 3.266 179.435 176.117 0.086 0.000 1.102 74 I CA 0.880 62.205 61.300 0.042 0.000 1.385 74 I CB -0.173 37.846 38.000 0.032 0.000 1.064 74 I HN 0.240 nan 8.210 nan 0.000 0.414 75 A N 0.957 123.826 122.820 0.081 0.000 1.902 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 75 A C 2.293 179.858 177.584 -0.031 0.000 1.181 75 A CA 1.368 53.495 52.037 0.150 0.000 0.623 75 A CB -0.801 18.233 19.000 0.057 0.000 0.818 75 A HN 0.369 nan 8.150 nan 0.000 0.443 76 L N -0.881 120.299 121.223 -0.071 0.000 2.093 76 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 76 L C 3.080 179.885 176.870 -0.109 0.000 1.085 76 L CA 0.895 55.656 54.840 -0.132 0.000 0.755 76 L CB -0.489 41.516 42.059 -0.091 0.000 0.904 76 L HN 0.448 nan 8.230 nan 0.000 0.435 77 A N 0.124 122.926 122.820 -0.031 0.000 1.902 77 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 77 A C 2.195 179.787 177.584 0.014 0.000 1.181 77 A CA 1.859 53.897 52.037 0.003 0.000 0.623 77 A CB -0.899 18.120 19.000 0.032 0.000 0.818 77 A HN 0.585 nan 8.150 nan 0.000 0.443 78 Y N -0.027 120.245 120.300 -0.047 0.000 2.242 78 Y HA -0.066 4.483 4.550 -0.000 0.000 0.291 78 Y C 1.899 177.781 175.900 -0.030 0.000 1.137 78 Y CA 1.431 59.500 58.100 -0.051 0.000 1.181 78 Y CB -0.826 37.578 38.460 -0.094 0.000 0.989 78 Y HN -0.003 nan 8.280 nan 0.000 0.527 79 V N 1.502 120.865 119.914 -0.918 0.000 2.358 79 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 79 V C 2.914 178.887 176.094 -0.203 0.000 1.047 79 V CA 1.762 63.634 62.300 -0.713 0.000 1.035 79 V CB -1.589 29.805 31.823 -0.715 0.000 0.658 79 V HN 0.630 nan 8.190 nan 0.000 0.452 80 A N 0.269 123.026 122.820 -0.105 0.000 1.883 80 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 80 A C 2.442 180.047 177.584 0.034 0.000 1.186 80 A CA 2.330 54.407 52.037 0.067 0.000 0.624 80 A CB -0.865 18.172 19.000 0.061 0.000 0.822 80 A HN 0.577 nan 8.150 nan 0.000 0.444 81 A N -0.307 122.517 122.820 0.007 0.000 1.902 81 A HA 0.162 4.481 4.320 -0.000 0.000 0.217 81 A C 2.491 180.081 177.584 0.011 0.000 1.181 81 A CA 2.148 54.195 52.037 0.017 0.000 0.623 81 A CB -0.983 18.041 19.000 0.041 0.000 0.818 81 A HN 1.109 nan 8.150 nan 0.000 0.443 82 A N -0.683 122.149 122.820 0.019 0.000 1.968 82 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 82 A C 2.116 179.708 177.584 0.013 0.000 1.169 82 A CA 1.286 53.347 52.037 0.040 0.000 0.638 82 A CB -0.251 18.799 19.000 0.084 0.000 0.812 82 A HN 0.523 nan 8.150 nan 0.000 0.446 83 R N -1.663 118.831 120.500 -0.010 0.000 2.397 83 R HA 0.283 4.623 4.340 -0.000 0.000 0.241 83 R C 0.834 176.922 176.300 -0.353 0.000 0.914 83 R CA 0.454 56.512 56.100 -0.070 0.000 1.071 83 R CB 0.314 30.685 30.300 0.118 0.000 1.116 83 R HN 0.604 nan 8.270 nan 0.000 0.524 84 G N 1.045 109.681 108.800 -0.273 0.000 2.171 84 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.238 84 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.238 84 G C -0.484 174.144 174.900 -0.453 0.000 1.039 84 G CA -0.195 44.707 45.100 -0.329 0.000 0.759 84 G HN 0.305 nan 8.290 nan 0.000 0.501 85 Y N -0.411 119.890 120.300 0.002 0.000 2.409 85 Y HA 0.584 5.134 4.550 -0.001 0.000 0.339 85 Y C 0.897 176.802 175.900 0.008 0.000 1.033 85 Y CA -1.004 57.099 58.100 0.005 0.000 1.094 85 Y CB 1.347 39.806 38.460 -0.002 0.000 1.210 85 Y HN -0.006 nan 8.280 nan 0.000 0.456 86 K N 2.412 122.921 120.400 0.181 0.000 2.270 86 K HA 0.385 4.704 4.320 -0.000 0.000 0.276 86 K C -1.352 175.319 176.600 0.119 0.000 1.023 86 K CA -0.466 55.892 56.287 0.119 0.000 0.955 86 K CB 0.835 33.401 32.500 0.110 0.000 0.975 86 K HN 0.491 nan 8.250 nan 0.000 0.471 87 L N 1.836 123.106 121.223 0.078 0.000 2.410 87 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 87 L C -1.121 175.766 176.870 0.028 0.000 0.983 87 L CA 0.017 54.887 54.840 0.050 0.000 0.822 87 L CB 2.395 44.473 42.059 0.033 0.000 1.285 87 L HN 0.446 nan 8.230 nan 0.000 0.409 88 T N 6.127 120.683 114.554 0.003 0.000 2.786 88 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 88 T C -0.586 174.091 174.700 -0.038 0.000 0.992 88 T CA -0.208 61.877 62.100 -0.025 0.000 0.954 88 T CB 0.658 69.483 68.868 -0.071 0.000 0.934 88 T HN 0.461 nan 8.240 nan 0.000 0.440 89 L N 4.145 125.354 121.223 -0.024 0.000 2.296 89 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 89 L C 0.845 177.702 176.870 -0.023 0.000 1.023 89 L CA -0.904 53.924 54.840 -0.020 0.000 0.812 89 L CB 1.591 43.646 42.059 -0.006 0.000 1.223 89 L HN 0.663 nan 8.230 nan 0.000 0.421 90 T N 1.833 116.371 114.554 -0.027 0.000 2.875 90 T HA 0.786 5.136 4.350 -0.000 0.000 0.284 90 T C -0.360 174.335 174.700 -0.008 0.000 0.995 90 T CA -0.762 61.324 62.100 -0.024 0.000 1.060 90 T CB 1.568 70.415 68.868 -0.035 0.000 0.967 90 T HN 0.640 nan 8.240 nan 0.000 0.476 91 M N 0.450 120.047 119.600 -0.005 0.000 2.373 91 M HA 0.512 4.991 4.480 -0.000 0.000 0.290 91 M C -3.401 172.899 176.300 0.001 0.000 1.143 91 M CA -2.150 53.152 55.300 0.003 0.000 0.949 91 M CB 1.847 34.452 32.600 0.008 0.000 1.756 91 M HN 0.197 nan 8.290 nan 0.000 0.494 92 P HA -0.018 nan 4.420 nan 0.000 0.264 92 P C 0.139 177.439 177.300 0.000 0.000 1.183 92 P CA 0.333 63.433 63.100 -0.000 0.000 0.763 92 P CB 0.400 32.101 31.700 0.001 0.000 0.807 93 E N 1.423 121.622 120.200 -0.001 0.000 2.492 93 E HA -0.225 4.125 4.350 -0.000 0.000 0.204 93 E C 0.958 177.559 176.600 0.001 0.000 1.073 93 E CA 1.475 57.874 56.400 -0.000 0.000 0.887 93 E CB -0.782 28.917 29.700 -0.001 0.000 0.813 93 E HN 0.491 nan 8.360 nan 0.000 0.562 94 T N -1.354 113.200 114.554 0.000 0.000 3.035 94 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 94 T C 1.019 175.720 174.700 0.002 0.000 1.109 94 T CA -0.065 62.035 62.100 -0.000 0.000 1.119 94 T CB -0.149 68.718 68.868 -0.002 0.000 0.900 94 T HN -0.011 nan 8.240 nan 0.000 0.503 95 M N 3.767 123.370 119.600 0.004 0.000 2.250 95 M HA 0.206 4.686 4.480 -0.000 0.000 0.337 95 M C 0.925 177.229 176.300 0.007 0.000 1.161 95 M CA -0.287 55.017 55.300 0.007 0.000 1.088 95 M CB -0.038 32.568 32.600 0.010 0.000 1.639 95 M HN 0.501 nan 8.290 nan 0.000 0.447 96 S N 2.804 118.509 115.700 0.009 0.000 2.566 96 S HA 0.078 4.547 4.470 -0.000 0.000 0.280 96 S C 1.364 175.970 174.600 0.010 0.000 1.343 96 S CA -0.612 57.593 58.200 0.009 0.000 1.036 96 S CB 0.627 63.833 63.200 0.010 0.000 0.866 96 S HN 0.795 nan 8.310 nan 0.000 0.526 97 I N 1.249 121.824 120.570 0.009 0.000 2.179 97 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 97 I C 2.551 178.676 176.117 0.014 0.000 1.088 97 I CA 1.885 63.191 61.300 0.010 0.000 1.357 97 I CB -0.413 37.593 38.000 0.009 0.000 1.051 97 I HN 0.918 nan 8.210 nan 0.000 0.409 98 E N 1.348 121.557 120.200 0.015 0.000 2.160 98 E HA -0.335 4.015 4.350 -0.000 0.000 0.195 98 E C 2.108 178.722 176.600 0.024 0.000 0.991 98 E CA 1.438 57.849 56.400 0.019 0.000 0.810 98 E CB -0.791 28.920 29.700 0.019 0.000 0.742 98 E HN 0.487 nan 8.360 nan 0.000 0.466 99 R N 1.498 122.012 120.500 0.023 0.000 2.081 99 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 99 R C 2.392 178.707 176.300 0.025 0.000 1.131 99 R CA 1.708 57.824 56.100 0.027 0.000 0.960 99 R CB -0.197 30.117 30.300 0.023 0.000 0.856 99 R HN 0.125 nan 8.270 nan 0.000 0.436 100 R N -0.081 120.430 120.500 0.020 0.000 2.119 100 R HA 0.058 4.397 4.340 -0.000 0.000 0.222 100 R C 2.190 178.501 176.300 0.019 0.000 1.088 100 R CA 1.263 57.373 56.100 0.017 0.000 0.984 100 R CB -0.057 30.251 30.300 0.013 0.000 0.884 100 R HN 0.194 nan 8.270 nan 0.000 0.447 101 K N 0.584 120.995 120.400 0.019 0.000 2.057 101 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 101 K C 2.025 178.639 176.600 0.024 0.000 1.049 101 K CA 0.989 57.288 56.287 0.020 0.000 0.931 101 K CB -0.212 32.299 32.500 0.019 0.000 0.714 101 K HN 0.026 nan 8.250 nan 0.000 0.440 102 L N 1.690 122.930 121.223 0.029 0.000 2.012 102 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 102 L C 1.981 178.870 176.870 0.031 0.000 1.073 102 L CA 1.561 56.422 54.840 0.034 0.000 0.748 102 L CB -0.427 41.658 42.059 0.044 0.000 0.891 102 L HN 0.122 nan 8.230 nan 0.000 0.431 103 L N -0.800 120.440 121.223 0.028 0.000 2.083 103 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 103 L C 2.565 179.449 176.870 0.024 0.000 1.083 103 L CA 1.316 56.172 54.840 0.026 0.000 0.752 103 L CB -0.544 41.528 42.059 0.022 0.000 0.899 103 L HN 0.232 nan 8.230 nan 0.000 0.433 104 K N 0.328 120.741 120.400 0.022 0.000 2.103 104 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 104 K C 2.049 178.662 176.600 0.022 0.000 1.052 104 K CA 1.248 57.548 56.287 0.020 0.000 0.945 104 K CB -0.310 32.201 32.500 0.018 0.000 0.722 104 K HN 0.213 nan 8.250 nan 0.000 0.443 105 A N 0.276 123.110 122.820 0.023 0.000 1.972 105 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 105 A C 1.562 179.161 177.584 0.026 0.000 1.169 105 A CA 1.121 53.173 52.037 0.024 0.000 0.635 105 A CB -0.424 18.592 19.000 0.025 0.000 0.810 105 A HN 0.233 nan 8.150 nan 0.000 0.446 106 L N -1.163 120.077 121.223 0.030 0.000 2.610 106 L HA 0.124 4.463 4.340 -0.000 0.000 0.232 106 L C 1.806 178.695 176.870 0.032 0.000 1.149 106 L CA 1.499 56.360 54.840 0.036 0.000 0.872 106 L CB -1.314 40.772 42.059 0.044 0.000 0.992 106 L HN 0.691 nan 8.230 nan 0.000 0.447 107 G N -0.839 107.977 108.800 0.027 0.000 2.175 107 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 107 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 107 G C 0.636 175.552 174.900 0.026 0.000 0.982 107 G CA 0.241 45.356 45.100 0.025 0.000 0.641 107 G HN 0.638 nan 8.290 nan 0.000 0.527 108 A N -0.284 122.551 122.820 0.025 0.000 2.386 108 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 108 A C 0.348 177.944 177.584 0.020 0.000 1.082 108 A CA 0.263 52.314 52.037 0.022 0.000 0.789 108 A CB 0.229 19.240 19.000 0.018 0.000 1.025 108 A HN 0.506 nan 8.150 nan 0.000 0.490 109 N N 0.785 119.496 118.700 0.018 0.000 2.426 109 N HA 0.443 5.183 4.740 -0.000 0.000 0.257 109 N C -1.069 174.444 175.510 0.004 0.000 1.002 109 N CA -0.288 52.771 53.050 0.015 0.000 0.942 109 N CB 0.767 39.266 38.487 0.021 0.000 1.112 109 N HN 0.554 nan 8.380 nan 0.000 0.499 110 L N 2.789 124.015 121.223 0.004 0.000 2.289 110 L HA 0.502 4.842 4.340 -0.000 0.000 0.285 110 L C -0.445 176.422 176.870 -0.005 0.000 1.049 110 L CA -0.842 53.998 54.840 -0.000 0.000 0.804 110 L CB 1.380 43.441 42.059 0.004 0.000 1.195 110 L HN 0.187 nan 8.230 nan 0.000 0.428 111 V N 4.998 124.905 119.914 -0.012 0.000 2.409 111 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 111 V C 0.052 176.138 176.094 -0.013 0.000 1.017 111 V CA -0.430 61.861 62.300 -0.016 0.000 0.841 111 V CB 1.720 33.525 31.823 -0.031 0.000 1.003 111 V HN 0.525 nan 8.190 nan 0.000 0.426 112 L N 5.021 126.240 121.223 -0.008 0.000 2.305 112 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 112 L C 0.772 177.637 176.870 -0.008 0.000 1.085 112 L CA -0.122 54.714 54.840 -0.006 0.000 0.813 112 L CB 1.399 43.456 42.059 -0.003 0.000 1.157 112 L HN 0.732 nan 8.230 nan 0.000 0.436 113 T N -1.464 113.085 114.554 -0.008 0.000 2.952 113 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 113 T C -0.136 174.560 174.700 -0.007 0.000 1.024 113 T CA -0.955 61.139 62.100 -0.010 0.000 1.029 113 T CB 1.660 70.521 68.868 -0.012 0.000 1.094 113 T HN 0.618 nan 8.240 nan 0.000 0.515 114 E N 0.504 120.699 120.200 -0.008 0.000 2.752 114 E HA 0.033 4.383 4.350 -0.000 0.000 0.241 114 E C 1.584 178.180 176.600 -0.007 0.000 1.016 114 E CA 0.252 56.647 56.400 -0.007 0.000 0.952 114 E CB -0.298 29.397 29.700 -0.008 0.000 0.921 114 E HN 0.861 nan 8.360 nan 0.000 0.515 115 G N 4.395 113.192 108.800 -0.005 0.000 2.556 115 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.220 115 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.220 115 G C 1.383 176.279 174.900 -0.006 0.000 1.156 115 G CA 0.942 46.039 45.100 -0.005 0.000 0.766 115 G HN 0.702 nan 8.290 nan 0.000 0.583 116 A N 0.461 123.277 122.820 -0.007 0.000 1.933 116 A HA 0.001 4.320 4.320 -0.000 0.000 0.218 116 A C 2.274 179.853 177.584 -0.009 0.000 1.175 116 A CA 1.913 53.946 52.037 -0.008 0.000 0.628 116 A CB -0.333 18.663 19.000 -0.007 0.000 0.814 116 A HN 0.397 nan 8.150 nan 0.000 0.444 117 K N -0.801 119.594 120.400 -0.010 0.000 2.362 117 K HA 0.128 4.447 4.320 -0.000 0.000 0.200 117 K C 1.333 177.926 176.600 -0.012 0.000 1.046 117 K CA 0.323 56.602 56.287 -0.012 0.000 0.952 117 K CB -0.452 32.040 32.500 -0.013 0.000 0.753 117 K HN 0.639 nan 8.250 nan 0.000 0.466 118 G N 1.575 110.370 108.800 -0.009 0.000 2.578 118 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.275 118 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.275 118 G C 0.578 175.476 174.900 -0.004 0.000 1.271 118 G CA 0.428 45.525 45.100 -0.006 0.000 0.941 118 G HN 0.200 nan 8.290 nan 0.000 0.564 119 M N -0.415 119.187 119.600 0.002 0.000 2.267 119 M HA 0.036 4.515 4.480 -0.000 0.000 0.263 119 M C 2.278 178.574 176.300 -0.006 0.000 1.063 119 M CA 2.520 57.825 55.300 0.009 0.000 1.090 119 M CB -0.477 32.140 32.600 0.029 0.000 1.392 119 M HN 0.507 nan 8.290 nan 0.000 0.422 120 K N -0.296 120.093 120.400 -0.018 0.000 2.152 120 K HA 0.017 4.336 4.320 -0.000 0.000 0.206 120 K C 1.942 178.524 176.600 -0.031 0.000 1.048 120 K CA 1.416 57.682 56.287 -0.036 0.000 0.933 120 K CB -1.209 31.267 32.500 -0.039 0.000 0.721 120 K HN 0.518 nan 8.250 nan 0.000 0.447 121 G N 0.350 109.137 108.800 -0.021 0.000 2.404 121 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 121 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 121 G C 1.667 176.555 174.900 -0.020 0.000 1.189 121 G CA 0.802 45.890 45.100 -0.020 0.000 0.789 121 G HN 0.347 nan 8.290 nan 0.000 0.533 122 A N 0.905 123.716 122.820 -0.014 0.000 1.908 122 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 122 A C 2.404 179.978 177.584 -0.017 0.000 1.181 122 A CA 1.497 53.526 52.037 -0.013 0.000 0.627 122 A CB -0.427 18.572 19.000 -0.002 0.000 0.818 122 A HN 0.404 nan 8.150 nan 0.000 0.445 123 I N -0.897 119.664 120.570 -0.015 0.000 2.226 123 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 123 I C 2.749 178.848 176.117 -0.030 0.000 1.100 123 I CA 1.805 63.094 61.300 -0.019 0.000 1.374 123 I CB -0.330 37.650 38.000 -0.033 0.000 1.057 123 I HN 0.410 nan 8.210 nan 0.000 0.413 124 Q N 1.770 121.550 119.800 -0.034 0.000 2.046 124 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 124 Q C 2.053 178.034 176.000 -0.033 0.000 0.975 124 Q CA 1.776 57.558 55.803 -0.034 0.000 0.836 124 Q CB -0.256 28.463 28.738 -0.032 0.000 0.896 124 Q HN 0.132 nan 8.270 nan 0.000 0.428 125 K N -0.220 120.160 120.400 -0.033 0.000 2.360 125 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 125 K C 1.472 178.038 176.600 -0.057 0.000 1.046 125 K CA 1.347 57.611 56.287 -0.039 0.000 0.940 125 K CB -0.504 31.976 32.500 -0.034 0.000 0.748 125 K HN 0.293 nan 8.250 nan 0.000 0.465 126 A N 0.232 123.018 122.820 -0.056 0.000 1.911 126 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 126 A C 1.780 179.318 177.584 -0.076 0.000 1.189 126 A CA 0.810 52.799 52.037 -0.080 0.000 0.639 126 A CB -0.230 18.736 19.000 -0.058 0.000 0.839 126 A HN 0.402 nan 8.150 nan 0.000 0.449 127 E N 0.170 120.343 120.200 -0.046 0.000 2.204 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 127 E C 1.742 178.327 176.600 -0.025 0.000 0.989 127 E CA 0.993 57.375 56.400 -0.030 0.000 0.824 127 E CB -0.103 29.584 29.700 -0.023 0.000 0.756 127 E HN 0.704 nan 8.360 nan 0.000 0.477 128 E N 0.875 121.056 120.200 -0.033 0.000 2.028 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 128 E C 2.197 178.784 176.600 -0.022 0.000 0.988 128 E CA 0.838 57.225 56.400 -0.021 0.000 0.799 128 E CB -0.081 29.605 29.700 -0.024 0.000 0.755 128 E HN 0.230 nan 8.360 nan 0.000 0.447 129 I N 0.744 121.269 120.570 -0.075 0.000 2.091 129 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 129 I C 2.683 178.751 176.117 -0.082 0.000 1.061 129 I CA 1.036 62.248 61.300 -0.148 0.000 1.317 129 I CB -0.482 37.315 38.000 -0.338 0.000 1.031 129 I HN 0.073 nan 8.210 nan 0.000 0.401 130 V N 1.069 120.934 119.914 -0.082 0.000 2.343 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 130 V C 2.606 178.795 176.094 0.157 0.000 1.051 130 V CA 2.126 64.497 62.300 0.118 0.000 1.036 130 V CB -0.492 31.370 31.823 0.064 0.000 0.654 130 V HN 0.438 nan 8.190 nan 0.000 0.451 131 A N 0.397 123.262 122.820 0.075 0.000 1.940 131 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 131 A C 2.613 180.244 177.584 0.078 0.000 1.176 131 A CA 2.574 54.647 52.037 0.061 0.000 0.631 131 A CB -1.127 17.891 19.000 0.030 0.000 0.814 131 A HN 0.992 nan 8.150 nan 0.000 0.446 132 S N -1.052 114.709 115.700 0.101 0.000 2.383 132 S HA -0.169 4.300 4.470 -0.000 0.000 0.229 132 S C 0.712 175.379 174.600 0.112 0.000 1.030 132 S CA 1.661 59.925 58.200 0.106 0.000 1.002 132 S CB -0.144 63.137 63.200 0.134 0.000 0.829 132 S HN 0.466 nan 8.310 nan 0.000 0.467 133 D N 0.344 120.844 120.400 0.168 0.000 2.978 133 D HA 0.384 5.024 4.640 -0.000 0.000 0.268 133 D C -2.442 173.882 176.300 0.041 0.000 1.252 133 D CA -1.908 52.118 54.000 0.045 0.000 0.771 133 D CB 1.103 41.843 40.800 -0.100 0.000 1.361 133 D HN 0.001 nan 8.370 nan 0.000 0.558 134 P HA -0.208 nan 4.420 nan 0.000 0.218 134 P C 1.251 178.564 177.300 0.021 0.000 1.150 134 P CA 1.286 64.419 63.100 0.055 0.000 0.841 134 P CB 0.395 32.115 31.700 0.035 0.000 0.784 135 Q N -0.679 119.107 119.800 -0.023 0.000 2.212 135 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 135 Q C 2.185 178.138 176.000 -0.079 0.000 0.950 135 Q CA 0.895 56.675 55.803 -0.038 0.000 0.863 135 Q CB -0.125 28.588 28.738 -0.041 0.000 0.944 135 Q HN 0.105 nan 8.270 nan 0.000 0.465 136 K N -0.839 119.452 120.400 -0.182 0.000 2.228 136 K HA -0.027 4.292 4.320 -0.000 0.000 0.202 136 K C -0.470 175.944 176.600 -0.311 0.000 1.051 136 K CA 0.371 56.459 56.287 -0.332 0.000 0.960 136 K CB 0.291 32.425 32.500 -0.609 0.000 0.743 136 K HN 0.127 nan 8.250 nan 0.000 0.458 137 Y N 0.477 120.777 120.300 -0.000 0.000 2.409 137 Y HA 0.388 4.937 4.550 -0.000 0.000 0.339 137 Y C -0.727 175.164 175.900 -0.015 0.000 1.033 137 Y CA -1.610 56.487 58.100 -0.006 0.000 1.094 137 Y CB 1.786 40.244 38.460 -0.003 0.000 1.210 137 Y HN -0.123 nan 8.280 nan 0.000 0.456 138 L N 4.734 126.055 121.223 0.164 0.000 2.376 138 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 138 L C -1.874 175.010 176.870 0.024 0.000 0.987 138 L CA -0.790 54.084 54.840 0.057 0.000 0.828 138 L CB 1.443 43.502 42.059 0.000 0.000 1.249 138 L HN 0.605 nan 8.230 nan 0.000 0.409 139 L N 5.390 126.622 121.223 0.014 0.000 2.265 139 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 139 L C 0.364 177.231 176.870 -0.006 0.000 1.033 139 L CA 0.097 54.936 54.840 -0.003 0.000 0.814 139 L CB 1.289 43.349 42.059 0.002 0.000 1.203 139 L HN 0.794 nan 8.230 nan 0.000 0.423 140 L N 2.663 123.874 121.223 -0.019 0.000 2.068 140 L HA 0.065 4.405 4.340 -0.000 0.000 0.204 140 L C 0.432 177.302 176.870 0.000 0.000 1.076 140 L CA 0.306 55.130 54.840 -0.025 0.000 0.753 140 L CB -0.269 41.756 42.059 -0.057 0.000 0.910 140 L HN 0.746 nan 8.230 nan 0.000 0.439 141 Q N 0.513 120.327 119.800 0.023 0.000 2.416 141 Q HA -0.237 4.102 4.340 -0.000 0.000 0.353 141 Q C 0.989 177.025 176.000 0.060 0.000 1.408 141 Q CA 0.560 56.408 55.803 0.076 0.000 0.939 141 Q CB -0.719 28.070 28.738 0.086 0.000 1.112 141 Q HN 0.621 nan 8.270 nan 0.000 0.321 142 Q N -0.344 119.453 119.800 -0.005 0.000 2.234 142 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 142 Q C 0.860 176.760 176.000 -0.167 0.000 0.980 142 Q CA 1.833 57.555 55.803 -0.135 0.000 0.869 142 Q CB -0.142 28.432 28.738 -0.273 0.000 0.912 142 Q HN 0.674 nan 8.270 nan 0.000 0.436 143 F N 1.414 121.412 119.950 0.079 0.000 2.407 143 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 143 F C 2.074 177.935 175.800 0.102 0.000 1.097 143 F CA 1.117 59.189 58.000 0.119 0.000 1.422 143 F CB 0.361 39.497 39.000 0.226 0.000 1.067 143 F HN 0.301 nan 8.300 nan 0.000 0.539 144 S N -2.754 113.073 115.700 0.211 0.000 2.728 144 S HA 0.115 4.584 4.470 -0.000 0.000 0.257 144 S C 0.340 174.988 174.600 0.080 0.000 1.060 144 S CA -0.577 57.707 58.200 0.141 0.000 1.126 144 S CB -0.399 62.880 63.200 0.131 0.000 1.099 144 S HN 0.126 nan 8.310 nan 0.000 0.617 145 N N 3.608 122.342 118.700 0.056 0.000 2.468 145 N HA 0.245 4.985 4.740 -0.000 0.000 0.265 145 N C -2.077 173.449 175.510 0.026 0.000 1.199 145 N CA -1.384 51.683 53.050 0.028 0.000 0.928 145 N CB 1.372 39.861 38.487 0.004 0.000 1.059 145 N HN 0.030 nan 8.380 nan 0.000 0.467 146 P HA -0.025 nan 4.420 nan 0.000 0.222 146 P C 0.617 177.931 177.300 0.024 0.000 1.147 146 P CA 0.859 63.978 63.100 0.032 0.000 0.790 146 P CB 0.160 31.879 31.700 0.031 0.000 0.780 147 A N -0.334 122.492 122.820 0.010 0.000 2.178 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 147 A C 2.231 179.800 177.584 -0.024 0.000 1.157 147 A CA 1.440 53.476 52.037 -0.002 0.000 0.689 147 A CB -1.318 17.674 19.000 -0.013 0.000 0.787 147 A HN 0.161 nan 8.150 nan 0.000 0.465 148 N N 0.762 119.456 118.700 -0.011 0.000 2.081 148 N HA -0.076 4.663 4.740 -0.000 0.000 0.191 148 N C -0.777 174.776 175.510 0.072 0.000 1.053 148 N CA 1.707 54.756 53.050 -0.002 0.000 0.846 148 N CB -0.924 37.565 38.487 0.003 0.000 1.032 148 N HN 0.266 nan 8.380 nan 0.000 0.431 149 P HA -0.125 nan 4.420 nan 0.000 0.220 149 P C 1.189 178.554 177.300 0.109 0.000 1.148 149 P CA 1.185 64.378 63.100 0.155 0.000 0.803 149 P CB -0.064 31.697 31.700 0.101 0.000 0.782 150 E N -0.105 120.127 120.200 0.053 0.000 2.085 150 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 150 E C 1.965 178.566 176.600 0.001 0.000 0.994 150 E CA 0.889 57.310 56.400 0.035 0.000 0.801 150 E CB -0.470 29.248 29.700 0.029 0.000 0.743 150 E HN 0.037 nan 8.360 nan 0.000 0.453 151 I N 1.234 121.765 120.570 -0.065 0.000 2.361 151 I HA -0.237 3.932 4.170 -0.000 0.000 0.251 151 I C 1.923 177.926 176.117 -0.190 0.000 1.133 151 I CA 1.463 62.681 61.300 -0.138 0.000 1.413 151 I CB -0.301 37.560 38.000 -0.231 0.000 1.073 151 I HN 0.218 nan 8.210 nan 0.000 0.424 152 H N -0.267 118.792 119.070 -0.019 0.000 2.462 152 H HA -0.053 4.503 4.556 -0.001 0.000 0.292 152 H C 1.941 177.234 175.328 -0.059 0.000 1.049 152 H CA 1.377 57.406 56.048 -0.033 0.000 1.334 152 H CB -0.015 29.747 29.762 -0.001 0.000 1.404 152 H HN 0.522 nan 8.280 nan 0.000 0.544 153 E N 1.206 121.450 120.200 0.073 0.000 2.152 153 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 153 E C 1.422 177.979 176.600 -0.072 0.000 0.983 153 E CA 0.620 57.049 56.400 0.049 0.000 0.818 153 E CB 0.283 30.036 29.700 0.088 0.000 0.758 153 E HN 0.356 nan 8.360 nan 0.000 0.467 154 K N -0.796 119.559 120.400 -0.075 0.000 2.356 154 K HA 0.022 4.342 4.320 -0.000 0.000 0.195 154 K C 1.692 178.194 176.600 -0.164 0.000 1.037 154 K CA 1.221 57.444 56.287 -0.107 0.000 1.014 154 K CB 0.673 33.157 32.500 -0.026 0.000 0.815 154 K HN 0.180 nan 8.250 nan 0.000 0.507 155 T N -3.674 110.781 114.554 -0.166 0.000 3.409 155 T HA 0.008 4.357 4.350 -0.000 0.000 0.242 155 T C 2.043 176.637 174.700 -0.177 0.000 1.000 155 T CA 0.272 62.265 62.100 -0.179 0.000 1.180 155 T CB -0.402 68.380 68.868 -0.142 0.000 1.210 155 T HN -0.182 nan 8.240 nan 0.000 0.373 156 T N 2.055 116.559 114.554 -0.084 0.000 2.635 156 T HA -0.007 4.342 4.350 -0.000 0.000 0.267 156 T C 2.161 176.809 174.700 -0.085 0.000 1.040 156 T CA 1.949 64.042 62.100 -0.012 0.000 1.156 156 T CB -1.282 67.701 68.868 0.192 0.000 0.863 156 T HN 0.620 nan 8.240 nan 0.000 0.430 157 G N 2.433 111.146 108.800 -0.145 0.000 2.480 157 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 157 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 157 G C -0.655 174.100 174.900 -0.242 0.000 1.200 157 G CA 0.740 45.735 45.100 -0.176 0.000 0.782 157 G HN 0.398 nan 8.290 nan 0.000 0.554 158 P HA -0.064 nan 4.420 nan 0.000 0.216 158 P C 1.647 178.926 177.300 -0.034 0.000 1.153 158 P CA 1.450 64.276 63.100 -0.456 0.000 0.858 158 P CB -0.019 31.366 31.700 -0.525 0.000 0.789 159 E N -0.855 119.298 120.200 -0.078 0.000 2.077 159 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 159 E C 1.999 178.630 176.600 0.051 0.000 0.989 159 E CA 0.971 57.368 56.400 -0.005 0.000 0.800 159 E CB -0.553 29.118 29.700 -0.048 0.000 0.746 159 E HN 0.248 nan 8.360 nan 0.000 0.452 160 I N 0.411 121.013 120.570 0.053 0.000 2.179 160 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 160 I C 2.385 178.586 176.117 0.141 0.000 1.088 160 I CA 0.972 62.319 61.300 0.078 0.000 1.357 160 I CB -0.341 37.674 38.000 0.026 0.000 1.051 160 I HN 0.378 nan 8.210 nan 0.000 0.409 161 W N 2.259 123.582 121.300 0.038 0.000 2.333 161 W HA -0.237 4.422 4.660 -0.001 0.000 0.316 161 W C 2.262 178.823 176.519 0.070 0.000 1.215 161 W CA 1.887 59.286 57.345 0.090 0.000 1.278 161 W CB -0.092 29.508 29.460 0.235 0.000 1.154 161 W HN 0.187 nan 8.180 nan 0.000 0.486 162 E N 0.045 120.333 120.200 0.146 0.000 2.072 162 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 162 E C 1.583 178.166 176.600 -0.028 0.000 0.985 162 E CA 1.586 58.009 56.400 0.039 0.000 0.801 162 E CB -0.349 29.422 29.700 0.118 0.000 0.750 162 E HN 0.095 nan 8.360 nan 0.000 0.452 163 D N -0.153 120.248 120.400 0.002 0.000 2.178 163 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 163 D C 1.879 178.150 176.300 -0.047 0.000 0.974 163 D CA 1.584 55.581 54.000 -0.005 0.000 0.841 163 D CB -0.241 40.573 40.800 0.024 0.000 0.953 163 D HN 0.267 nan 8.370 nan 0.000 0.478 164 T N -2.610 111.886 114.554 -0.096 0.000 3.122 164 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 164 T C 0.077 174.636 174.700 -0.236 0.000 1.067 164 T CA -0.275 61.745 62.100 -0.134 0.000 0.966 164 T CB 0.167 68.963 68.868 -0.119 0.000 1.002 164 T HN -0.188 nan 8.240 nan 0.000 0.542 165 D N 1.578 121.810 120.400 -0.279 0.000 2.701 165 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 165 D C 1.323 177.273 176.300 -0.584 0.000 1.155 165 D CA 1.525 55.321 54.000 -0.340 0.000 0.649 165 D CB -1.702 38.986 40.800 -0.186 0.000 1.050 165 D HN 0.911 nan 8.370 nan 0.000 0.425 166 G N -0.311 107.833 108.800 -1.094 0.000 2.189 166 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.267 166 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.267 166 G C 0.658 175.138 174.900 -0.698 0.000 0.975 166 G CA 0.425 44.523 45.100 -1.669 0.000 0.644 166 G HN 0.402 nan 8.290 nan 0.000 0.537 167 Q N -0.154 119.411 119.800 -0.391 0.000 2.259 167 Q HA 0.318 4.657 4.340 -0.000 0.000 0.228 167 Q C 0.762 176.712 176.000 -0.084 0.000 0.909 167 Q CA 0.167 55.864 55.803 -0.177 0.000 0.948 167 Q CB 0.323 28.988 28.738 -0.122 0.000 1.041 167 Q HN 0.641 nan 8.270 nan 0.000 0.445 168 V N 1.165 121.041 119.914 -0.063 0.000 2.406 168 V HA 0.117 4.237 4.120 -0.000 0.000 0.272 168 V C 0.309 176.466 176.094 0.106 0.000 1.043 168 V CA -0.111 62.222 62.300 0.055 0.000 0.915 168 V CB 1.073 32.961 31.823 0.109 0.000 0.988 168 V HN 0.159 nan 8.190 nan 0.000 0.466 169 D N 4.646 125.108 120.400 0.104 0.000 2.324 169 D HA 0.159 4.799 4.640 -0.000 0.000 0.212 169 D C 0.116 176.505 176.300 0.149 0.000 0.984 169 D CA 0.894 54.957 54.000 0.105 0.000 0.885 169 D CB 1.110 41.952 40.800 0.069 0.000 0.996 169 D HN 0.432 nan 8.370 nan 0.000 0.505 170 V N 1.036 121.065 119.914 0.191 0.000 2.841 170 V HA 0.381 4.500 4.120 -0.000 0.000 0.310 170 V C -1.381 174.881 176.094 0.279 0.000 1.090 170 V CA -1.019 61.423 62.300 0.237 0.000 0.930 170 V CB 2.882 34.870 31.823 0.274 0.000 1.014 170 V HN -0.066 nan 8.190 nan 0.000 0.425 171 F N 5.397 125.404 119.950 0.096 0.000 2.507 171 F HA 0.734 5.261 4.527 -0.000 0.000 0.328 171 F C -0.850 174.977 175.800 0.044 0.000 1.136 171 F CA -1.039 57.003 58.000 0.070 0.000 0.930 171 F CB 1.182 40.228 39.000 0.077 0.000 1.166 171 F HN 0.350 nan 8.300 nan 0.000 0.436 172 I N 4.992 125.203 120.570 -0.599 0.000 2.378 172 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 172 I C -0.510 175.158 176.117 -0.749 0.000 0.992 172 I CA -0.690 60.285 61.300 -0.541 0.000 1.154 172 I CB 1.810 39.657 38.000 -0.255 0.000 1.315 172 I HN 0.578 nan 8.210 nan 0.000 0.448 173 S N 4.315 119.650 115.700 -0.608 0.000 2.733 173 S HA 0.594 5.063 4.470 -0.000 0.000 0.294 173 S C -0.169 174.289 174.600 -0.237 0.000 1.149 173 S CA -0.562 57.375 58.200 -0.439 0.000 1.034 173 S CB 1.320 64.252 63.200 -0.447 0.000 1.015 173 S HN 0.806 nan 8.310 nan 0.000 0.486 174 G N 2.936 111.634 108.800 -0.171 0.000 2.365 174 G HA2 0.440 4.400 3.960 -0.000 0.000 0.249 174 G HA3 0.440 4.400 3.960 -0.000 0.000 0.249 174 G C -0.395 174.441 174.900 -0.107 0.000 1.288 174 G CA -0.202 44.824 45.100 -0.123 0.000 0.887 174 G HN 0.729 nan 8.290 nan 0.000 0.524 175 V N 3.028 122.882 119.914 -0.099 0.000 2.407 175 V HA 0.581 4.701 4.120 -0.000 0.000 0.278 175 V C 1.092 177.147 176.094 -0.065 0.000 1.037 175 V CA 0.661 62.911 62.300 -0.082 0.000 0.900 175 V CB 1.053 32.828 31.823 -0.080 0.000 0.983 175 V HN 0.929 nan 8.190 nan 0.000 0.459 176 G N 2.920 111.690 108.800 -0.050 0.000 2.478 176 G HA2 0.038 3.998 3.960 -0.000 0.000 0.211 176 G HA3 0.038 3.998 3.960 -0.000 0.000 0.211 176 G C 1.313 176.213 174.900 -0.000 0.000 1.726 176 G CA 0.873 45.965 45.100 -0.014 0.000 0.725 176 G HN 0.651 nan 8.290 nan 0.000 0.654 177 T N -2.267 112.221 114.554 -0.110 0.000 3.054 177 T HA 0.357 4.707 4.350 -0.000 0.000 0.259 177 T C 1.971 176.656 174.700 -0.024 0.000 1.092 177 T CA 1.205 63.215 62.100 -0.150 0.000 1.121 177 T CB 0.183 68.846 68.868 -0.342 0.000 0.912 177 T HN 1.736 nan 8.240 nan 0.000 0.489 178 G N 0.334 109.109 108.800 -0.042 0.000 2.199 178 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 178 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 178 G C 1.172 176.063 174.900 -0.016 0.000 0.982 178 G CA 0.102 45.188 45.100 -0.022 0.000 0.632 178 G HN 0.930 nan 8.290 nan 0.000 0.529 179 G N -0.205 108.583 108.800 -0.019 0.000 2.432 179 G HA2 0.027 3.987 3.960 -0.000 0.000 0.219 179 G HA3 0.027 3.987 3.960 -0.000 0.000 0.219 179 G C 1.627 176.485 174.900 -0.069 0.000 1.135 179 G CA 2.393 47.515 45.100 0.036 0.000 0.767 179 G HN 0.624 nan 8.290 nan 0.000 0.550 180 T N 0.874 115.218 114.554 -0.349 0.000 2.737 180 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 180 T C 2.278 176.934 174.700 -0.073 0.000 1.038 180 T CA 1.014 62.728 62.100 -0.644 0.000 1.144 180 T CB -0.236 68.341 68.868 -0.484 0.000 0.866 180 T HN 0.185 nan 8.240 nan 0.000 0.434 181 L N 0.642 121.880 121.223 0.025 0.000 1.989 181 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 181 L C 2.573 179.542 176.870 0.166 0.000 1.071 181 L CA 1.619 56.568 54.840 0.182 0.000 0.749 181 L CB -0.770 41.318 42.059 0.047 0.000 0.890 181 L HN 0.249 nan 8.230 nan 0.000 0.431 182 T N -0.488 114.116 114.554 0.083 0.000 2.674 182 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 182 T C 1.600 176.351 174.700 0.084 0.000 1.039 182 T CA 1.386 63.533 62.100 0.078 0.000 1.150 182 T CB -0.833 68.073 68.868 0.063 0.000 0.864 182 T HN 0.642 nan 8.240 nan 0.000 0.427 183 G N 0.724 109.581 108.800 0.096 0.000 2.402 183 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 183 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 183 G C 1.726 176.679 174.900 0.088 0.000 1.162 183 G CA 0.733 45.903 45.100 0.117 0.000 0.777 183 G HN 0.422 nan 8.290 nan 0.000 0.539 184 V N 0.976 120.912 119.914 0.036 0.000 2.343 184 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 184 V C 3.168 179.211 176.094 -0.085 0.000 1.051 184 V CA 2.342 64.573 62.300 -0.115 0.000 1.036 184 V CB -0.795 30.728 31.823 -0.500 0.000 0.654 184 V HN 0.383 nan 8.190 nan 0.000 0.451 185 T N -0.520 114.034 114.554 0.001 0.000 2.746 185 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 185 T C 2.064 176.771 174.700 0.010 0.000 1.039 185 T CA 1.361 63.482 62.100 0.036 0.000 1.142 185 T CB -0.240 68.697 68.868 0.114 0.000 0.866 185 T HN 0.391 nan 8.240 nan 0.000 0.444 186 R N -0.404 120.115 120.500 0.030 0.000 2.105 186 R HA -0.103 4.236 4.340 -0.000 0.000 0.239 186 R C 2.275 178.561 176.300 -0.024 0.000 1.135 186 R CA 1.413 57.519 56.100 0.010 0.000 0.967 186 R CB -0.387 29.936 30.300 0.038 0.000 0.861 186 R HN 0.455 nan 8.270 nan 0.000 0.442 187 Y N 1.024 121.266 120.300 -0.097 0.000 2.184 187 Y HA -0.111 4.438 4.550 -0.000 0.000 0.290 187 Y C 1.932 177.692 175.900 -0.234 0.000 1.129 187 Y CA 1.404 59.417 58.100 -0.145 0.000 1.144 187 Y CB -0.061 38.324 38.460 -0.125 0.000 0.995 187 Y HN -0.095 nan 8.280 nan 0.000 0.513 188 I N -0.191 120.257 120.570 -0.203 0.000 2.233 188 I HA -0.240 3.929 4.170 -0.000 0.000 0.243 188 I C 2.240 178.167 176.117 -0.316 0.000 1.093 188 I CA 1.393 62.495 61.300 -0.330 0.000 1.380 188 I CB -0.354 37.620 38.000 -0.045 0.000 1.067 188 I HN 0.093 nan 8.210 nan 0.000 0.413 189 K N 0.749 121.052 120.400 -0.162 0.000 2.076 189 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 189 K C 2.028 178.533 176.600 -0.159 0.000 1.051 189 K CA 1.275 57.491 56.287 -0.117 0.000 0.949 189 K CB -0.263 32.213 32.500 -0.041 0.000 0.726 189 K HN 0.393 nan 8.250 nan 0.000 0.443 190 G N 0.595 109.291 108.800 -0.172 0.000 2.658 190 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 190 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 190 G C 1.431 176.181 174.900 -0.250 0.000 1.319 190 G CA 0.806 45.808 45.100 -0.164 0.000 0.885 190 G HN 0.124 nan 8.290 nan 0.000 0.553 191 T N 1.200 115.553 114.554 -0.336 0.000 2.699 191 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 191 T C 2.058 176.431 174.700 -0.545 0.000 1.036 191 T CA 1.372 63.214 62.100 -0.429 0.000 1.147 191 T CB -0.067 68.463 68.868 -0.563 0.000 0.862 191 T HN 0.070 nan 8.240 nan 0.000 0.446 192 K N 0.174 120.121 120.400 -0.755 0.000 2.404 192 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 192 K C 1.589 177.906 176.600 -0.472 0.000 1.023 192 K CA 0.476 56.287 56.287 -0.794 0.000 1.094 192 K CB 0.088 31.670 32.500 -1.530 0.000 0.841 192 K HN 0.466 nan 8.250 nan 0.000 0.523 193 G N 2.451 111.051 108.800 -0.332 0.000 2.187 193 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 193 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 193 G C 0.241 175.069 174.900 -0.121 0.000 1.000 193 G CA 0.770 45.760 45.100 -0.183 0.000 0.718 193 G HN 0.349 nan 8.290 nan 0.000 0.519 194 K N 1.368 121.682 120.400 -0.144 0.000 2.187 194 K HA 0.356 4.675 4.320 -0.000 0.000 0.242 194 K C 2.000 178.598 176.600 -0.003 0.000 1.179 194 K CA 0.486 56.766 56.287 -0.012 0.000 1.097 194 K CB -0.367 32.195 32.500 0.103 0.000 1.634 194 K HN 0.313 nan 8.250 nan 0.000 0.335 195 T N -1.178 113.369 114.554 -0.011 0.000 3.007 195 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 195 T C 0.904 175.615 174.700 0.017 0.000 1.107 195 T CA 1.083 63.181 62.100 -0.003 0.000 1.118 195 T CB -0.209 68.653 68.868 -0.010 0.000 0.889 195 T HN 0.581 nan 8.240 nan 0.000 0.506 196 D N 0.525 120.942 120.400 0.028 0.000 2.328 196 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 196 D C 0.544 176.872 176.300 0.048 0.000 1.072 196 D CA -0.602 53.415 54.000 0.029 0.000 0.850 196 D CB -0.559 40.251 40.800 0.017 0.000 0.922 196 D HN 0.401 nan 8.370 nan 0.000 0.516 197 L N 0.837 122.103 121.223 0.072 0.000 2.490 197 L HA 0.208 4.547 4.340 -0.000 0.000 0.274 197 L C -0.312 176.623 176.870 0.108 0.000 1.201 197 L CA 0.006 54.912 54.840 0.109 0.000 0.869 197 L CB 0.342 42.477 42.059 0.127 0.000 1.123 197 L HN -0.015 nan 8.230 nan 0.000 0.484 198 I N 4.857 125.508 120.570 0.135 0.000 2.307 198 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 198 I C -0.019 176.209 176.117 0.185 0.000 1.021 198 I CA -0.230 61.159 61.300 0.149 0.000 1.224 198 I CB 0.948 39.059 38.000 0.184 0.000 1.376 198 I HN 0.592 nan 8.210 nan 0.000 0.470 199 T N 6.265 120.914 114.554 0.158 0.000 2.744 199 T HA 0.389 4.739 4.350 -0.000 0.000 0.291 199 T C -0.083 174.662 174.700 0.075 0.000 0.957 199 T CA -0.356 61.841 62.100 0.162 0.000 1.002 199 T CB 1.159 70.135 68.868 0.181 0.000 0.919 199 T HN 0.173 nan 8.240 nan 0.000 0.468 200 V N 3.129 123.041 119.914 -0.003 0.000 2.384 200 V HA 0.695 4.815 4.120 -0.000 0.000 0.287 200 V C 0.308 176.328 176.094 -0.122 0.000 1.020 200 V CA -1.125 61.141 62.300 -0.057 0.000 0.850 200 V CB 1.286 33.059 31.823 -0.084 0.000 0.987 200 V HN 1.033 nan 8.190 nan 0.000 0.436 201 A N 4.958 127.726 122.820 -0.087 0.000 2.309 201 A HA 0.800 5.119 4.320 -0.000 0.000 0.298 201 A C -0.455 177.063 177.584 -0.109 0.000 1.165 201 A CA -0.412 51.564 52.037 -0.101 0.000 0.821 201 A CB 1.027 19.988 19.000 -0.064 0.000 1.102 201 A HN 0.669 nan 8.150 nan 0.000 0.500 202 V N 2.926 122.765 119.914 -0.125 0.000 2.513 202 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 202 V C -0.030 175.993 176.094 -0.117 0.000 1.035 202 V CA -0.345 61.883 62.300 -0.119 0.000 0.889 202 V CB 1.391 33.138 31.823 -0.127 0.000 0.988 202 V HN 1.113 nan 8.190 nan 0.000 0.440 203 E N 4.480 124.607 120.200 -0.122 0.000 2.433 203 E HA 0.607 4.957 4.350 -0.000 0.000 0.278 203 E C -3.203 173.292 176.600 -0.175 0.000 0.976 203 E CA -2.474 53.834 56.400 -0.153 0.000 0.793 203 E CB 2.380 31.998 29.700 -0.136 0.000 1.311 203 E HN 0.345 nan 8.360 nan 0.000 0.460 204 P HA 0.048 nan 4.420 nan 0.000 0.276 204 P C 0.734 177.941 177.300 -0.155 0.000 1.230 204 P CA -0.110 62.833 63.100 -0.262 0.000 0.776 204 P CB 0.923 32.281 31.700 -0.571 0.000 0.888 205 T N -1.725 112.773 114.554 -0.094 0.000 2.833 205 T HA -0.164 4.185 4.350 -0.000 0.000 0.269 205 T C 0.864 175.538 174.700 -0.042 0.000 1.054 205 T CA 1.374 63.439 62.100 -0.059 0.000 1.135 205 T CB -0.720 68.124 68.868 -0.039 0.000 0.869 205 T HN 0.255 nan 8.240 nan 0.000 0.466 206 D N 0.859 121.240 120.400 -0.031 0.000 2.349 206 D HA 0.173 4.812 4.640 -0.000 0.000 0.224 206 D C 0.661 176.968 176.300 0.012 0.000 1.029 206 D CA 0.387 54.390 54.000 0.006 0.000 0.879 206 D CB 0.220 41.049 40.800 0.048 0.000 0.906 206 D HN 0.454 nan 8.370 nan 0.000 0.528 207 S N 0.558 116.236 115.700 -0.037 0.000 2.680 207 S HA 0.150 4.619 4.470 -0.000 0.000 0.153 207 S C -2.711 171.849 174.600 -0.067 0.000 1.224 207 S CA -0.789 57.398 58.200 -0.022 0.000 1.197 207 S CB 0.653 63.873 63.200 0.034 0.000 1.634 207 S HN -0.143 nan 8.310 nan 0.000 0.422 208 P HA 0.147 nan 4.420 nan 0.000 0.228 208 P C 1.312 178.589 177.300 -0.038 0.000 1.748 208 P CA -0.092 62.975 63.100 -0.055 0.000 0.909 208 P CB -0.109 31.565 31.700 -0.043 0.000 1.882 209 V N -1.985 117.906 119.914 -0.037 0.000 2.626 209 V HA -0.190 3.929 4.120 -0.000 0.000 0.252 209 V C 2.016 178.097 176.094 -0.021 0.000 1.067 209 V CA 1.115 63.404 62.300 -0.019 0.000 1.081 209 V CB -1.266 30.550 31.823 -0.012 0.000 0.686 209 V HN 0.084 nan 8.190 nan 0.000 0.468 210 I N 1.101 121.649 120.570 -0.038 0.000 2.286 210 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 210 I C 2.921 179.026 176.117 -0.020 0.000 1.104 210 I CA 1.361 62.643 61.300 -0.030 0.000 1.397 210 I CB -0.607 37.367 38.000 -0.043 0.000 1.072 210 I HN 0.353 nan 8.210 nan 0.000 0.417 211 A N 0.296 123.101 122.820 -0.026 0.000 1.930 211 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 211 A C 2.252 179.830 177.584 -0.010 0.000 1.175 211 A CA 1.425 53.451 52.037 -0.019 0.000 0.627 211 A CB -0.520 18.465 19.000 -0.024 0.000 0.815 211 A HN 0.430 nan 8.150 nan 0.000 0.443 212 Q N -0.537 119.258 119.800 -0.009 0.000 2.020 212 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 212 Q C 2.500 178.502 176.000 0.003 0.000 0.982 212 Q CA 1.499 57.301 55.803 -0.002 0.000 0.838 212 Q CB -0.429 28.309 28.738 0.001 0.000 0.899 212 Q HN 0.663 nan 8.270 nan 0.000 0.423 213 A N 0.990 123.813 122.820 0.005 0.000 1.873 213 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 213 A C 2.081 179.671 177.584 0.009 0.000 1.193 213 A CA 1.414 53.457 52.037 0.011 0.000 0.629 213 A CB -0.901 18.107 19.000 0.014 0.000 0.826 213 A HN 0.329 nan 8.150 nan 0.000 0.447 214 L N -1.089 120.137 121.223 0.005 0.000 2.191 214 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 214 L C 2.697 179.571 176.870 0.007 0.000 1.103 214 L CA 0.872 55.716 54.840 0.007 0.000 0.769 214 L CB -0.334 41.728 42.059 0.005 0.000 0.908 214 L HN 0.457 nan 8.230 nan 0.000 0.438 215 A N -0.644 122.179 122.820 0.005 0.000 2.251 215 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 215 A C 1.722 179.310 177.584 0.006 0.000 1.187 215 A CA 0.628 52.668 52.037 0.005 0.000 0.823 215 A CB -0.335 18.666 19.000 0.002 0.000 0.846 215 A HN 0.483 nan 8.150 nan 0.000 0.486 216 G N -0.331 108.474 108.800 0.007 0.000 2.153 216 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.252 216 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.252 216 G C -0.072 174.832 174.900 0.007 0.000 0.994 216 G CA 0.574 45.679 45.100 0.008 0.000 0.698 216 G HN 0.653 nan 8.290 nan 0.000 0.521 217 E N -0.102 120.102 120.200 0.007 0.000 2.280 217 E HA 0.479 4.828 4.350 -0.000 0.000 0.261 217 E C 0.425 177.030 176.600 0.009 0.000 1.088 217 E CA -0.677 55.727 56.400 0.006 0.000 0.915 217 E CB 0.990 30.692 29.700 0.004 0.000 1.141 217 E HN 0.415 nan 8.360 nan 0.000 0.433 218 E N 1.315 121.520 120.200 0.008 0.000 2.373 218 E HA 0.023 4.373 4.350 -0.000 0.000 0.267 218 E C -0.470 176.138 176.600 0.013 0.000 1.032 218 E CA -0.615 55.792 56.400 0.011 0.000 0.889 218 E CB 0.532 30.237 29.700 0.008 0.000 0.984 218 E HN 0.251 nan 8.360 nan 0.000 0.425 219 I N 4.462 125.044 120.570 0.019 0.000 2.421 219 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 219 I C -0.125 176.007 176.117 0.025 0.000 1.089 219 I CA 0.397 61.713 61.300 0.026 0.000 1.354 219 I CB 0.097 38.122 38.000 0.042 0.000 1.413 219 I HN 0.485 nan 8.210 nan 0.000 0.513 220 K N 8.200 128.613 120.400 0.022 0.000 2.626 220 K HA 0.363 4.683 4.320 -0.000 0.000 0.223 220 K C -2.435 174.180 176.600 0.025 0.000 0.992 220 K CA -1.295 55.005 56.287 0.022 0.000 1.024 220 K CB 1.809 34.317 32.500 0.014 0.000 1.225 220 K HN 0.362 nan 8.250 nan 0.000 0.498 221 P HA 0.254 nan 4.420 nan 0.000 0.275 221 P C -0.140 177.189 177.300 0.049 0.000 1.266 221 P CA -0.239 62.890 63.100 0.048 0.000 0.793 221 P CB 1.181 32.923 31.700 0.071 0.000 1.074 222 G N -0.614 108.228 108.800 0.070 0.000 2.692 222 G HA2 0.574 4.533 3.960 -0.000 0.000 0.291 222 G HA3 0.574 4.533 3.960 -0.000 0.000 0.291 222 G C -3.262 171.704 174.900 0.110 0.000 1.423 222 G CA -1.221 43.920 45.100 0.069 0.000 0.843 222 G HN 0.245 nan 8.290 nan 0.000 0.486 223 P HA 0.331 nan 4.420 nan 0.000 0.275 223 P C -0.652 176.700 177.300 0.085 0.000 1.227 223 P CA -0.101 63.018 63.100 0.032 0.000 0.781 223 P CB 0.835 32.533 31.700 -0.003 0.000 0.906 224 H N -0.238 118.832 119.070 0.000 0.000 2.960 224 H HA 0.418 4.974 4.556 -0.000 0.000 0.323 224 H C -0.673 174.654 175.328 -0.002 0.000 1.326 224 H CA -0.869 55.177 56.048 -0.003 0.000 1.124 224 H CB 1.054 30.811 29.762 -0.008 0.000 1.853 224 H HN 0.209 nan 8.280 nan 0.000 0.536 225 K N 0.626 121.083 120.400 0.095 0.000 2.358 225 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 225 K C 0.346 177.011 176.600 0.107 0.000 1.030 225 K CA 0.021 56.326 56.287 0.031 0.000 1.097 225 K CB 0.509 33.028 32.500 0.032 0.000 0.862 225 K HN 0.388 nan 8.250 nan 0.000 0.534 226 I N 3.165 123.940 120.570 0.342 0.000 2.268 226 I HA 0.016 4.185 4.170 -0.000 0.000 0.298 226 I C -0.094 176.144 176.117 0.202 0.000 1.185 226 I CA -0.169 61.267 61.300 0.226 0.000 1.548 226 I CB -0.453 37.631 38.000 0.140 0.000 1.492 226 I HN 0.048 nan 8.210 nan 0.000 0.711 227 Q N 3.666 123.521 119.800 0.091 0.000 2.304 227 Q HA 0.063 4.403 4.340 -0.000 0.000 0.315 227 Q C 1.358 177.402 176.000 0.073 0.000 1.075 227 Q CA 1.172 57.012 55.803 0.061 0.000 0.988 227 Q CB 0.457 29.212 28.738 0.028 0.000 1.146 227 Q HN 0.945 nan 8.270 nan 0.000 0.383 228 G N 2.049 110.897 108.800 0.080 0.000 2.308 228 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 228 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 228 G C 0.177 175.115 174.900 0.064 0.000 1.032 228 G CA 0.096 45.232 45.100 0.061 0.000 0.623 228 G HN 0.715 nan 8.290 nan 0.000 0.506 229 I N -2.817 117.807 120.570 0.091 0.000 3.170 229 I HA 0.785 4.954 4.170 -0.000 0.000 0.312 229 I C 0.990 177.156 176.117 0.083 0.000 1.085 229 I CA -0.672 60.654 61.300 0.042 0.000 0.999 229 I CB 1.924 39.905 38.000 -0.032 0.000 1.233 229 I HN 1.679 nan 8.210 nan 0.000 0.467 230 G N 1.842 110.618 108.800 -0.041 0.000 2.422 230 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.290 230 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.290 230 G C 0.513 175.472 174.900 0.099 0.000 1.059 230 G CA 0.206 45.262 45.100 -0.074 0.000 1.242 230 G HN 1.374 nan 8.290 nan 0.000 0.520 231 A N 0.047 122.835 122.820 -0.053 0.000 2.206 231 A HA 0.533 4.853 4.320 -0.000 0.000 0.211 231 A C 2.661 180.213 177.584 -0.052 0.000 1.158 231 A CA 1.814 53.794 52.037 -0.095 0.000 0.761 231 A CB -0.272 18.491 19.000 -0.394 0.000 0.801 231 A HN 2.731 nan 8.150 nan 0.000 0.473 232 G N -2.177 106.591 108.800 -0.053 0.000 2.176 232 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 232 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 232 G C 0.089 175.081 174.900 0.154 0.000 0.979 232 G CA 0.507 45.653 45.100 0.077 0.000 0.641 232 G HN 1.531 nan 8.290 nan 0.000 0.530 233 F N -2.021 117.914 119.950 -0.025 0.000 2.789 233 F HA 0.802 5.329 4.527 -0.001 0.000 0.319 233 F C -0.718 175.078 175.800 -0.007 0.000 1.168 233 F CA -2.263 55.718 58.000 -0.032 0.000 0.934 233 F CB 0.668 39.626 39.000 -0.070 0.000 1.375 233 F HN -0.061 nan 8.300 nan 0.000 0.480 234 I N 2.553 123.224 120.570 0.169 0.000 2.297 234 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 234 I C -2.420 173.829 176.117 0.219 0.000 1.033 234 I CA -2.494 58.853 61.300 0.078 0.000 1.253 234 I CB 0.079 38.133 38.000 0.090 0.000 1.396 234 I HN 0.381 nan 8.210 nan 0.000 0.476 235 P HA 0.181 nan 4.420 nan 0.000 0.272 235 P C 1.203 178.640 177.300 0.228 0.000 1.223 235 P CA -0.223 63.062 63.100 0.309 0.000 0.784 235 P CB 0.864 32.747 31.700 0.306 0.000 0.923 236 G N 1.624 110.569 108.800 0.243 0.000 2.448 236 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 236 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 236 G C 1.073 176.045 174.900 0.120 0.000 1.127 236 G CA 0.411 45.602 45.100 0.153 0.000 0.766 236 G HN 0.452 nan 8.290 nan 0.000 0.552 237 N N -0.036 118.742 118.700 0.131 0.000 2.449 237 N HA 0.112 4.852 4.740 -0.000 0.000 0.191 237 N C -0.001 175.550 175.510 0.068 0.000 1.161 237 N CA 0.040 53.142 53.050 0.087 0.000 0.863 237 N CB 0.308 38.837 38.487 0.070 0.000 0.980 237 N HN 0.232 nan 8.380 nan 0.000 0.458 238 L N 1.201 122.467 121.223 0.071 0.000 2.276 238 L HA 0.218 4.557 4.340 -0.000 0.000 0.286 238 L C -0.609 176.290 176.870 0.047 0.000 1.024 238 L CA -0.489 54.379 54.840 0.047 0.000 0.826 238 L CB 1.169 43.246 42.059 0.031 0.000 1.211 238 L HN -0.176 nan 8.230 nan 0.000 0.422 239 D N 5.179 125.606 120.400 0.044 0.000 2.441 239 D HA 0.131 4.770 4.640 -0.000 0.000 0.221 239 D C 1.282 177.603 176.300 0.035 0.000 1.156 239 D CA -0.247 53.777 54.000 0.041 0.000 0.896 239 D CB 0.957 41.782 40.800 0.041 0.000 1.028 239 D HN 0.507 nan 8.370 nan 0.000 0.509 240 L N 2.995 124.237 121.223 0.031 0.000 2.189 240 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 240 L C 2.138 179.023 176.870 0.025 0.000 1.097 240 L CA 1.106 55.961 54.840 0.025 0.000 0.764 240 L CB -0.223 41.850 42.059 0.023 0.000 0.900 240 L HN 0.303 nan 8.230 nan 0.000 0.436 241 K N 0.138 120.554 120.400 0.027 0.000 2.283 241 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 241 K C 1.802 178.419 176.600 0.028 0.000 1.048 241 K CA 0.881 57.182 56.287 0.025 0.000 0.948 241 K CB -0.063 32.450 32.500 0.022 0.000 0.742 241 K HN 0.348 nan 8.250 nan 0.000 0.458 242 L N 0.926 122.170 121.223 0.035 0.000 2.558 242 L HA 0.132 4.472 4.340 -0.000 0.000 0.225 242 L C 0.622 177.524 176.870 0.053 0.000 1.128 242 L CA -0.040 54.827 54.840 0.045 0.000 0.868 242 L CB -0.110 41.981 42.059 0.054 0.000 1.006 242 L HN 0.078 nan 8.230 nan 0.000 0.454 243 I N 0.707 121.302 120.570 0.042 0.000 2.352 243 I HA 0.012 4.182 4.170 -0.000 0.000 0.290 243 I C 0.609 176.750 176.117 0.040 0.000 1.036 243 I CA 0.030 61.353 61.300 0.038 0.000 1.336 243 I CB 1.059 39.071 38.000 0.021 0.000 1.407 243 I HN 0.068 nan 8.210 nan 0.000 0.497 244 D N 4.975 125.406 120.400 0.052 0.000 2.338 244 D HA 0.072 4.711 4.640 -0.000 0.000 0.208 244 D C 0.564 176.899 176.300 0.058 0.000 0.997 244 D CA 0.914 54.949 54.000 0.059 0.000 0.880 244 D CB 0.775 41.623 40.800 0.079 0.000 0.980 244 D HN 0.451 nan 8.370 nan 0.000 0.509 245 K N 0.373 120.802 120.400 0.048 0.000 2.562 245 K HA 0.384 4.704 4.320 -0.000 0.000 0.267 245 K C -1.945 174.652 176.600 -0.004 0.000 0.938 245 K CA -0.503 55.804 56.287 0.034 0.000 0.840 245 K CB 2.675 35.215 32.500 0.066 0.000 1.390 245 K HN -0.311 nan 8.250 nan 0.000 0.428 246 V N 2.979 122.882 119.914 -0.019 0.000 2.487 246 V HA 0.465 4.584 4.120 -0.000 0.000 0.298 246 V C -0.749 175.311 176.094 -0.055 0.000 1.028 246 V CA -0.877 61.398 62.300 -0.041 0.000 0.860 246 V CB 1.721 33.522 31.823 -0.036 0.000 0.991 246 V HN 0.499 nan 8.190 nan 0.000 0.427 247 V N 3.443 123.310 119.914 -0.077 0.000 2.448 247 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 247 V C 0.679 176.722 176.094 -0.084 0.000 1.025 247 V CA -0.375 61.873 62.300 -0.086 0.000 0.859 247 V CB 1.850 33.606 31.823 -0.111 0.000 0.988 247 V HN 0.968 nan 8.190 nan 0.000 0.431 248 G N 5.363 114.119 108.800 -0.074 0.000 2.338 248 G HA2 0.654 4.613 3.960 -0.000 0.000 0.298 248 G HA3 0.654 4.613 3.960 -0.000 0.000 0.298 248 G C -0.771 174.085 174.900 -0.072 0.000 1.140 248 G CA -0.329 44.726 45.100 -0.075 0.000 0.860 248 G HN 0.424 nan 8.290 nan 0.000 0.470 249 I N 1.489 122.012 120.570 -0.078 0.000 2.569 249 I HA 0.359 4.529 4.170 -0.000 0.000 0.296 249 I C 0.902 176.987 176.117 -0.054 0.000 1.028 249 I CA -0.618 60.643 61.300 -0.065 0.000 1.082 249 I CB 1.874 39.833 38.000 -0.069 0.000 1.264 249 I HN 0.612 nan 8.210 nan 0.000 0.429 250 T N 0.924 115.456 114.554 -0.036 0.000 2.874 250 T HA 0.262 4.612 4.350 -0.000 0.000 0.281 250 T C 1.046 175.741 174.700 -0.009 0.000 0.994 250 T CA -0.576 61.511 62.100 -0.021 0.000 1.015 250 T CB 1.048 69.907 68.868 -0.015 0.000 1.028 250 T HN 0.459 nan 8.240 nan 0.000 0.523 251 N N 1.045 119.750 118.700 0.009 0.000 2.149 251 N HA -0.113 4.626 4.740 -0.000 0.000 0.188 251 N C 1.609 177.123 175.510 0.008 0.000 1.019 251 N CA 1.303 54.366 53.050 0.021 0.000 0.857 251 N CB -0.361 38.146 38.487 0.034 0.000 0.997 251 N HN 0.696 nan 8.380 nan 0.000 0.426 252 E N 1.161 121.362 120.200 0.001 0.000 2.072 252 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 252 E C 1.843 178.438 176.600 -0.009 0.000 0.985 252 E CA 0.818 57.216 56.400 -0.003 0.000 0.801 252 E CB -0.150 29.547 29.700 -0.004 0.000 0.750 252 E HN 0.501 nan 8.360 nan 0.000 0.452 253 E N 0.402 120.594 120.200 -0.014 0.000 2.072 253 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 253 E C 2.049 178.637 176.600 -0.020 0.000 0.985 253 E CA 0.930 57.318 56.400 -0.020 0.000 0.801 253 E CB -0.169 29.514 29.700 -0.027 0.000 0.750 253 E HN 0.269 nan 8.360 nan 0.000 0.452 254 A N 1.384 124.193 122.820 -0.018 0.000 1.858 254 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 254 A C 2.216 179.794 177.584 -0.011 0.000 1.190 254 A CA 1.278 53.306 52.037 -0.016 0.000 0.617 254 A CB -0.686 18.309 19.000 -0.008 0.000 0.827 254 A HN 0.131 nan 8.150 nan 0.000 0.443 255 I N 0.687 121.254 120.570 -0.005 0.000 2.179 255 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 255 I C 2.935 179.047 176.117 -0.009 0.000 1.088 255 I CA 1.709 63.006 61.300 -0.005 0.000 1.357 255 I CB -0.349 37.650 38.000 -0.002 0.000 1.051 255 I HN 0.525 nan 8.210 nan 0.000 0.409 256 S N -0.271 115.423 115.700 -0.010 0.000 2.382 256 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 256 S C 1.953 176.545 174.600 -0.013 0.000 1.027 256 S CA 1.760 59.954 58.200 -0.011 0.000 0.991 256 S CB -0.935 62.258 63.200 -0.012 0.000 0.823 256 S HN 0.378 nan 8.310 nan 0.000 0.469 257 T N 2.418 116.962 114.554 -0.016 0.000 2.857 257 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 257 T C 2.217 176.908 174.700 -0.016 0.000 1.048 257 T CA 1.100 63.190 62.100 -0.018 0.000 1.139 257 T CB -0.702 68.152 68.868 -0.024 0.000 0.874 257 T HN 0.618 nan 8.240 nan 0.000 0.455 258 A N 1.933 124.744 122.820 -0.015 0.000 1.933 258 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 258 A C 2.376 179.952 177.584 -0.013 0.000 1.175 258 A CA 1.352 53.381 52.037 -0.013 0.000 0.628 258 A CB -0.459 18.535 19.000 -0.011 0.000 0.814 258 A HN 0.394 nan 8.150 nan 0.000 0.444 259 R N -0.829 119.663 120.500 -0.012 0.000 2.092 259 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 259 R C 2.457 178.750 176.300 -0.012 0.000 1.119 259 R CA 1.385 57.478 56.100 -0.012 0.000 0.970 259 R CB -0.269 30.024 30.300 -0.011 0.000 0.864 259 R HN 0.484 nan 8.270 nan 0.000 0.440 260 R N 0.540 121.033 120.500 -0.012 0.000 2.081 260 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 260 R C 2.334 178.628 176.300 -0.011 0.000 1.131 260 R CA 1.200 57.293 56.100 -0.011 0.000 0.960 260 R CB -0.432 29.861 30.300 -0.012 0.000 0.856 260 R HN 0.208 nan 8.270 nan 0.000 0.436 261 L N 0.062 121.278 121.223 -0.011 0.000 2.042 261 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 261 L C 2.582 179.446 176.870 -0.010 0.000 1.076 261 L CA 1.163 55.997 54.840 -0.010 0.000 0.749 261 L CB -0.259 41.794 42.059 -0.011 0.000 0.893 261 L HN 0.242 nan 8.230 nan 0.000 0.432 262 M N -0.225 119.368 119.600 -0.012 0.000 2.160 262 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 262 M C 2.094 178.387 176.300 -0.012 0.000 1.073 262 M CA 1.747 57.039 55.300 -0.014 0.000 1.142 262 M CB -0.369 32.221 32.600 -0.017 0.000 1.358 262 M HN 0.150 nan 8.290 nan 0.000 0.422 263 E N -0.404 119.790 120.200 -0.011 0.000 2.107 263 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 263 E C 1.541 178.137 176.600 -0.008 0.000 0.982 263 E CA 1.393 57.787 56.400 -0.010 0.000 0.809 263 E CB 0.019 29.713 29.700 -0.009 0.000 0.756 263 E HN 0.702 nan 8.360 nan 0.000 0.459 264 E N -0.752 119.443 120.200 -0.008 0.000 2.364 264 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 264 E C 1.025 177.622 176.600 -0.005 0.000 0.990 264 E CA 0.304 56.700 56.400 -0.006 0.000 0.886 264 E CB 0.537 30.234 29.700 -0.006 0.000 0.866 264 E HN 0.157 nan 8.360 nan 0.000 0.493 265 E N -0.653 119.544 120.200 -0.005 0.000 2.606 265 E HA 0.115 4.465 4.350 -0.000 0.000 0.224 265 E C 0.797 177.395 176.600 -0.004 0.000 0.930 265 E CA 0.408 56.806 56.400 -0.004 0.000 1.125 265 E CB 1.468 31.167 29.700 -0.002 0.000 1.123 265 E HN 0.242 nan 8.360 nan 0.000 0.522 266 G N 2.426 111.222 108.800 -0.007 0.000 2.221 266 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 266 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 266 G C 0.171 175.066 174.900 -0.010 0.000 1.041 266 G CA 0.397 45.491 45.100 -0.009 0.000 0.807 266 G HN 0.255 nan 8.290 nan 0.000 0.502 267 I N 0.109 120.674 120.570 -0.009 0.000 2.355 267 I HA 0.340 4.509 4.170 -0.000 0.000 0.288 267 I C 0.244 176.352 176.117 -0.015 0.000 0.999 267 I CA -1.075 60.219 61.300 -0.009 0.000 1.163 267 I CB 1.605 39.603 38.000 -0.003 0.000 1.316 267 I HN 0.057 nan 8.210 nan 0.000 0.454 268 L N 7.684 128.893 121.223 -0.022 0.000 2.363 268 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 268 L C 0.189 177.043 176.870 -0.026 0.000 1.106 268 L CA 0.365 55.186 54.840 -0.031 0.000 0.859 268 L CB 0.079 42.107 42.059 -0.051 0.000 1.223 268 L HN 0.675 nan 8.230 nan 0.000 0.446 269 A N 3.719 126.527 122.820 -0.019 0.000 2.355 269 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 269 A C 0.289 177.866 177.584 -0.011 0.000 1.117 269 A CA -0.124 51.906 52.037 -0.012 0.000 0.785 269 A CB 0.967 19.962 19.000 -0.009 0.000 1.254 269 A HN 0.757 nan 8.150 nan 0.000 0.453 270 G N -0.154 108.644 108.800 -0.004 0.000 2.616 270 G HA2 0.425 4.385 3.960 -0.000 0.000 0.268 270 G HA3 0.425 4.385 3.960 -0.000 0.000 0.268 270 G C 0.829 175.729 174.900 -0.000 0.000 1.213 270 G CA -0.515 44.584 45.100 -0.000 0.000 0.926 270 G HN 0.670 nan 8.290 nan 0.000 0.523 271 I N 0.474 121.046 120.570 0.004 0.000 2.264 271 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 271 I C 3.013 179.132 176.117 0.003 0.000 1.111 271 I CA 1.867 63.170 61.300 0.006 0.000 1.382 271 I CB -0.226 37.783 38.000 0.015 0.000 1.060 271 I HN 0.567 nan 8.210 nan 0.000 0.418 272 S N -0.274 115.430 115.700 0.006 0.000 2.423 272 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 272 S C 2.020 176.607 174.600 -0.020 0.000 1.014 272 S CA 1.278 59.475 58.200 -0.005 0.000 0.965 272 S CB -0.339 62.861 63.200 0.000 0.000 0.785 272 S HN 0.333 nan 8.310 nan 0.000 0.495 273 S N 1.659 117.350 115.700 -0.014 0.000 2.387 273 S HA 0.114 4.583 4.470 -0.000 0.000 0.226 273 S C 2.119 176.705 174.600 -0.024 0.000 1.026 273 S CA 0.959 59.148 58.200 -0.018 0.000 0.972 273 S CB -1.029 62.166 63.200 -0.008 0.000 0.814 273 S HN 0.757 nan 8.310 nan 0.000 0.477 274 G N 1.443 110.232 108.800 -0.019 0.000 2.418 274 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 274 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 274 G C 1.559 176.440 174.900 -0.032 0.000 1.158 274 G CA 0.891 45.978 45.100 -0.022 0.000 0.771 274 G HN 0.558 nan 8.290 nan 0.000 0.545 275 A N 1.234 124.034 122.820 -0.034 0.000 1.902 275 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 275 A C 2.824 180.369 177.584 -0.065 0.000 1.181 275 A CA 2.342 54.351 52.037 -0.048 0.000 0.623 275 A CB -0.830 18.140 19.000 -0.049 0.000 0.818 275 A HN 0.787 nan 8.150 nan 0.000 0.443 276 A N -0.729 122.051 122.820 -0.068 0.000 1.902 276 A HA 0.012 4.331 4.320 -0.000 0.000 0.217 276 A C 2.195 179.731 177.584 -0.081 0.000 1.181 276 A CA 1.766 53.749 52.037 -0.089 0.000 0.623 276 A CB -0.848 18.096 19.000 -0.094 0.000 0.818 276 A HN 0.404 nan 8.150 nan 0.000 0.443 277 V N -0.260 119.618 119.914 -0.059 0.000 2.548 277 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 277 V C 2.962 179.022 176.094 -0.057 0.000 1.055 277 V CA 1.597 63.866 62.300 -0.051 0.000 1.065 277 V CB -0.978 30.825 31.823 -0.033 0.000 0.681 277 V HN 0.604 nan 8.190 nan 0.000 0.462 278 A N 0.072 122.858 122.820 -0.057 0.000 1.972 278 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 278 A C 2.406 179.942 177.584 -0.079 0.000 1.169 278 A CA 1.842 53.844 52.037 -0.059 0.000 0.635 278 A CB -0.561 18.408 19.000 -0.052 0.000 0.810 278 A HN 0.544 nan 8.150 nan 0.000 0.446 279 A N -0.088 122.676 122.820 -0.094 0.000 1.898 279 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 279 A C 2.486 179.982 177.584 -0.148 0.000 1.181 279 A CA 1.846 53.810 52.037 -0.122 0.000 0.620 279 A CB -0.953 17.969 19.000 -0.130 0.000 0.819 279 A HN 1.001 nan 8.150 nan 0.000 0.442 280 A N -0.090 122.655 122.820 -0.124 0.000 1.908 280 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 280 A C 2.165 179.679 177.584 -0.116 0.000 1.181 280 A CA 1.563 53.527 52.037 -0.121 0.000 0.627 280 A CB -0.633 18.324 19.000 -0.071 0.000 0.818 280 A HN 0.476 nan 8.150 nan 0.000 0.445 281 L N -0.855 120.316 121.223 -0.087 0.000 2.046 281 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 281 L C 2.614 179.431 176.870 -0.089 0.000 1.077 281 L CA 1.728 56.526 54.840 -0.070 0.000 0.747 281 L CB -0.441 41.587 42.059 -0.051 0.000 0.896 281 L HN 0.355 nan 8.230 nan 0.000 0.432 282 K N 0.170 120.504 120.400 -0.110 0.000 2.026 282 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 282 K C 2.100 178.595 176.600 -0.175 0.000 1.048 282 K CA 1.272 57.488 56.287 -0.119 0.000 0.929 282 K CB -0.268 32.162 32.500 -0.117 0.000 0.713 282 K HN 0.232 nan 8.250 nan 0.000 0.439 283 L N 1.097 122.144 121.223 -0.293 0.000 2.079 283 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 283 L C 2.240 178.928 176.870 -0.303 0.000 1.081 283 L CA 1.298 55.806 54.840 -0.553 0.000 0.752 283 L CB -0.452 41.017 42.059 -0.984 0.000 0.896 283 L HN 0.273 nan 8.230 nan 0.000 0.433 284 Q N -0.102 119.611 119.800 -0.145 0.000 2.541 284 Q HA -0.160 4.179 4.340 -0.000 0.000 0.215 284 Q C 1.521 177.527 176.000 0.010 0.000 0.977 284 Q CA 0.652 56.449 55.803 -0.011 0.000 0.934 284 Q CB 0.021 28.758 28.738 -0.002 0.000 0.988 284 Q HN 0.587 nan 8.270 nan 0.000 0.521 285 E N 0.667 120.855 120.200 -0.019 0.000 2.435 285 E HA -0.064 4.285 4.350 -0.000 0.000 0.195 285 E C 0.105 176.725 176.600 0.034 0.000 1.029 285 E CA 0.040 56.441 56.400 0.001 0.000 0.865 285 E CB 0.288 29.977 29.700 -0.018 0.000 0.833 285 E HN 0.151 nan 8.360 nan 0.000 0.510 286 D N 1.247 121.688 120.400 0.068 0.000 2.317 286 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 286 D C 0.922 177.332 176.300 0.183 0.000 1.112 286 D CA -0.185 53.901 54.000 0.143 0.000 0.840 286 D CB 1.000 41.938 40.800 0.230 0.000 1.078 286 D HN 0.115 nan 8.370 nan 0.000 0.486 287 E N 1.716 121.982 120.200 0.109 0.000 2.273 287 E HA -0.263 4.086 4.350 -0.000 0.000 0.198 287 E C 1.220 177.861 176.600 0.068 0.000 1.002 287 E CA 1.293 57.740 56.400 0.079 0.000 0.828 287 E CB -0.194 29.532 29.700 0.044 0.000 0.747 287 E HN 0.375 nan 8.360 nan 0.000 0.491 288 S N -0.180 115.560 115.700 0.066 0.000 2.481 288 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 288 S C 1.372 175.865 174.600 -0.178 0.000 0.996 288 S CA 0.327 58.481 58.200 -0.076 0.000 0.942 288 S CB -0.364 62.740 63.200 -0.161 0.000 0.768 288 S HN 0.321 nan 8.310 nan 0.000 0.520 289 F N 1.764 121.718 119.950 0.006 0.000 2.721 289 F HA 0.260 4.787 4.527 -0.000 0.000 0.301 289 F C 2.379 178.183 175.800 0.007 0.000 1.096 289 F CA 0.140 58.145 58.000 0.008 0.000 1.308 289 F CB -0.539 38.465 39.000 0.006 0.000 1.086 289 F HN 0.106 nan 8.300 nan 0.000 0.587 290 T N 0.199 114.848 114.554 0.157 0.000 2.721 290 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 290 T C 1.312 176.052 174.700 0.067 0.000 1.038 290 T CA 1.629 63.786 62.100 0.096 0.000 1.145 290 T CB -0.235 68.670 68.868 0.062 0.000 0.858 290 T HN 0.251 nan 8.240 nan 0.000 0.459 291 N N 0.740 119.469 118.700 0.048 0.000 2.282 291 N HA 0.149 4.889 4.740 -0.000 0.000 0.240 291 N C -0.335 175.195 175.510 0.033 0.000 1.182 291 N CA -0.024 53.045 53.050 0.032 0.000 0.874 291 N CB 0.851 39.347 38.487 0.014 0.000 1.126 291 N HN 0.408 nan 8.380 nan 0.000 0.516 292 K N 1.216 121.651 120.400 0.059 0.000 2.143 292 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 292 K C -0.268 176.381 176.600 0.082 0.000 1.001 292 K CA -0.609 55.717 56.287 0.065 0.000 0.915 292 K CB 1.062 33.615 32.500 0.088 0.000 1.047 292 K HN -0.080 nan 8.250 nan 0.000 0.458 293 N N 2.931 121.671 118.700 0.067 0.000 2.422 293 N HA 0.204 4.943 4.740 -0.000 0.000 0.264 293 N C -0.470 175.099 175.510 0.097 0.000 1.063 293 N CA 0.008 53.096 53.050 0.065 0.000 0.959 293 N CB 0.621 39.132 38.487 0.039 0.000 1.087 293 N HN 0.376 nan 8.380 nan 0.000 0.483 294 I N 2.093 122.721 120.570 0.097 0.000 2.339 294 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 294 I C -0.077 176.103 176.117 0.105 0.000 0.994 294 I CA -0.908 60.459 61.300 0.111 0.000 1.191 294 I CB 1.412 39.462 38.000 0.083 0.000 1.343 294 I HN -0.036 nan 8.210 nan 0.000 0.458 295 V N 7.697 127.707 119.914 0.161 0.000 2.407 295 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 295 V C 0.039 176.233 176.094 0.166 0.000 1.037 295 V CA -0.462 61.952 62.300 0.190 0.000 0.900 295 V CB 1.872 33.859 31.823 0.274 0.000 0.983 295 V HN 0.407 nan 8.190 nan 0.000 0.459 296 V N 5.984 125.952 119.914 0.089 0.000 2.540 296 V HA 0.475 4.594 4.120 -0.000 0.000 0.302 296 V C -0.176 175.935 176.094 0.028 0.000 1.035 296 V CA -0.735 61.563 62.300 -0.003 0.000 0.873 296 V CB 1.990 33.795 31.823 -0.029 0.000 0.992 296 V HN 0.564 nan 8.190 nan 0.000 0.428 297 I N 5.378 125.939 120.570 -0.014 0.000 2.441 297 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 297 I C 0.019 176.135 176.117 -0.001 0.000 1.049 297 I CA -0.026 61.295 61.300 0.035 0.000 1.381 297 I CB 1.092 39.109 38.000 0.028 0.000 1.409 297 I HN 0.432 nan 8.210 nan 0.000 0.523 298 L N 8.743 129.978 121.223 0.020 0.000 2.297 298 L HA 0.257 4.597 4.340 -0.000 0.000 0.277 298 L C -1.533 175.350 176.870 0.022 0.000 1.040 298 L CA -1.436 53.410 54.840 0.011 0.000 0.867 298 L CB 1.028 43.096 42.059 0.015 0.000 1.244 298 L HN 0.308 nan 8.230 nan 0.000 0.433 299 P HA -0.140 nan 4.420 nan 0.000 0.216 299 P C 0.365 177.687 177.300 0.038 0.000 1.150 299 P CA 1.016 64.130 63.100 0.025 0.000 0.843 299 P CB 0.302 32.007 31.700 0.009 0.000 0.787 300 S N -4.733 110.988 115.700 0.035 0.000 2.643 300 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 300 S C 0.603 175.222 174.600 0.033 0.000 1.166 300 S CA -0.514 57.716 58.200 0.050 0.000 0.815 300 S CB 1.010 64.243 63.200 0.054 0.000 1.139 300 S HN -0.250 nan 8.310 nan 0.000 0.472 301 S N -0.302 115.419 115.700 0.034 0.000 2.562 301 S HA 0.445 4.915 4.470 -0.000 0.000 0.221 301 S C 1.308 175.898 174.600 -0.017 0.000 0.975 301 S CA 1.121 59.314 58.200 -0.012 0.000 0.918 301 S CB -0.828 62.331 63.200 -0.068 0.000 0.772 301 S HN 1.640 nan 8.310 nan 0.000 0.531 302 G N 0.713 109.517 108.800 0.006 0.000 2.601 302 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.233 302 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.233 302 G C 0.271 175.179 174.900 0.014 0.000 1.896 302 G CA 0.438 45.541 45.100 0.005 0.000 1.514 302 G HN 0.369 nan 8.290 nan 0.000 0.512 303 E N -1.541 118.657 120.200 -0.002 0.000 1.175 303 E HA 0.149 4.499 4.350 -0.000 0.000 0.203 303 E C 0.410 176.997 176.600 -0.021 0.000 0.916 303 E CA 0.604 57.006 56.400 0.003 0.000 0.885 303 E CB 0.312 30.020 29.700 0.012 0.000 4.771 303 E HN 0.806 nan 8.360 nan 0.000 0.605 304 R N 0.000 120.486 120.500 -0.024 0.000 2.786 304 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 304 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 304 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535