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 1rxc_1_J DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 0.000 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 4 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 5 D N 1.256 121.661 120.400 0.008 0.000 2.333 5 D HA 0.166 4.804 4.640 -0.003 0.000 0.208 5 D C 1.052 177.372 176.300 0.034 0.000 0.984 5 D CA 1.543 55.554 54.000 0.019 0.000 0.873 5 D CB 0.617 41.428 40.800 0.018 0.000 0.935 5 D HN 0.751 nan 8.370 nan 0.000 0.521 6 V N -2.653 117.281 119.914 0.033 0.000 3.001 6 V HA 0.393 4.511 4.120 -0.003 0.000 0.314 6 V C 0.691 176.827 176.094 0.071 0.000 1.099 6 V CA -1.040 61.298 62.300 0.064 0.000 0.989 6 V CB 1.777 33.630 31.823 0.049 0.000 1.040 6 V HN -0.093 nan 8.190 nan 0.000 0.434 7 F N 0.613 120.526 119.950 -0.061 0.000 2.293 7 F HA 0.077 4.603 4.527 -0.002 0.000 0.297 7 F C 1.879 177.514 175.800 -0.275 0.000 1.089 7 F CA 1.996 59.892 58.000 -0.173 0.000 1.377 7 F CB 0.272 39.144 39.000 -0.214 0.000 1.051 7 F HN 0.831 nan 8.300 nan 0.000 0.511 8 H N -1.169 117.824 119.070 -0.128 0.000 2.545 8 H HA 0.228 4.782 4.556 -0.003 0.000 0.283 8 H C 1.812 177.064 175.328 -0.126 0.000 0.997 8 H CA 0.850 56.791 56.048 -0.179 0.000 1.269 8 H CB 0.093 29.774 29.762 -0.134 0.000 1.451 8 H HN 0.111 nan 8.280 nan 0.000 0.508 9 L N -0.371 120.834 121.223 -0.030 0.000 2.509 9 L HA 0.236 4.574 4.340 -0.003 0.000 0.222 9 L C 0.842 177.782 176.870 0.117 0.000 1.123 9 L CA 0.486 55.349 54.840 0.038 0.000 0.856 9 L CB -0.103 41.935 42.059 -0.034 0.000 0.985 9 L HN 0.455 nan 8.230 nan 0.000 0.456 10 G N 1.782 110.560 108.800 -0.037 0.000 2.333 10 G HA2 -0.260 3.697 3.960 -0.003 0.000 0.296 10 G HA3 -0.260 3.697 3.960 -0.003 0.000 0.296 10 G C -0.352 174.583 174.900 0.058 0.000 1.059 10 G CA 0.073 45.146 45.100 -0.045 0.000 1.050 10 G HN 0.255 nan 8.290 nan 0.000 0.508 11 L N -0.053 121.184 121.223 0.024 0.000 2.422 11 L HA 0.760 5.098 4.340 -0.003 0.000 0.264 11 L C 0.648 177.527 176.870 0.015 0.000 0.984 11 L CA -0.618 54.239 54.840 0.028 0.000 0.819 11 L CB 2.519 44.599 42.059 0.034 0.000 1.330 11 L HN 0.404 nan 8.230 nan 0.000 0.410 12 T N -3.007 111.555 114.554 0.012 0.000 2.948 12 T HA 0.311 4.659 4.350 -0.003 0.000 0.285 12 T C 0.737 175.443 174.700 0.010 0.000 1.019 12 T CA -0.785 61.321 62.100 0.010 0.000 1.013 12 T CB 2.151 71.022 68.868 0.006 0.000 1.117 12 T HN 0.570 nan 8.240 nan 0.000 0.533 13 K N 0.290 120.696 120.400 0.010 0.000 2.103 13 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 13 K C 1.877 178.479 176.600 0.004 0.000 1.048 13 K CA 1.168 57.459 56.287 0.008 0.000 0.930 13 K CB -0.285 32.220 32.500 0.008 0.000 0.716 13 K HN 0.556 nan 8.250 nan 0.000 0.444 14 N N 1.219 119.920 118.700 0.002 0.000 2.309 14 N HA -0.132 4.606 4.740 -0.003 0.000 0.182 14 N C 1.036 176.545 175.510 -0.002 0.000 1.018 14 N CA 0.933 53.982 53.050 -0.000 0.000 0.876 14 N CB -0.048 38.438 38.487 -0.001 0.000 0.972 14 N HN 0.223 nan 8.380 nan 0.000 0.434 15 D N 0.648 121.047 120.400 -0.001 0.000 2.218 15 D HA -0.089 4.549 4.640 -0.003 0.000 0.204 15 D C 1.641 177.940 176.300 -0.002 0.000 0.976 15 D CA 0.573 54.570 54.000 -0.004 0.000 0.853 15 D CB 0.074 40.874 40.800 -0.001 0.000 0.939 15 D HN 0.178 nan 8.370 nan 0.000 0.481 16 L N 0.278 121.502 121.223 0.001 0.000 2.509 16 L HA 0.074 4.412 4.340 -0.003 0.000 0.222 16 L C 0.747 177.616 176.870 -0.002 0.000 1.123 16 L CA 0.483 55.324 54.840 0.001 0.000 0.856 16 L CB -0.282 41.776 42.059 -0.002 0.000 0.985 16 L HN -0.017 nan 8.230 nan 0.000 0.456 17 Q N -0.232 119.566 119.800 -0.003 0.000 2.457 17 Q HA -0.281 4.057 4.340 -0.003 0.000 0.283 17 Q C 1.112 177.109 176.000 -0.005 0.000 1.234 17 Q CA 0.494 56.295 55.803 -0.003 0.000 0.877 17 Q CB -2.124 26.613 28.738 -0.001 0.000 1.250 17 Q HN 0.633 nan 8.270 nan 0.000 0.481 18 G N -1.856 106.939 108.800 -0.007 0.000 2.157 18 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.248 18 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.248 18 G C 0.274 175.163 174.900 -0.017 0.000 0.979 18 G CA 0.294 45.388 45.100 -0.010 0.000 0.650 18 G HN 1.097 nan 8.290 nan 0.000 0.529 19 A N 0.114 122.922 122.820 -0.021 0.000 2.462 19 A HA 0.665 4.983 4.320 -0.003 0.000 0.243 19 A C 1.445 178.995 177.584 -0.055 0.000 1.076 19 A CA 1.626 53.642 52.037 -0.035 0.000 0.773 19 A CB 0.342 19.323 19.000 -0.033 0.000 1.010 19 A HN 1.638 nan 8.150 nan 0.000 0.493 20 T N -0.293 114.216 114.554 -0.074 0.000 3.058 20 T HA 0.417 4.765 4.350 -0.003 0.000 0.278 20 T C -0.021 174.575 174.700 -0.174 0.000 0.974 20 T CA 0.093 62.131 62.100 -0.103 0.000 0.893 20 T CB -0.530 68.297 68.868 -0.068 0.000 1.138 20 T HN 0.632 nan 8.240 nan 0.000 0.529 21 L N 1.444 122.566 121.223 -0.168 0.000 2.410 21 L HA 0.880 5.218 4.340 -0.003 0.000 0.270 21 L C -1.528 175.222 176.870 -0.200 0.000 0.983 21 L CA -0.963 53.751 54.840 -0.210 0.000 0.822 21 L CB 1.915 43.899 42.059 -0.125 0.000 1.285 21 L HN 0.193 nan 8.230 nan 0.000 0.409 22 A N 5.521 128.173 122.820 -0.279 0.000 2.355 22 A HA 0.737 5.055 4.320 -0.003 0.000 0.317 22 A C -0.985 176.566 177.584 -0.056 0.000 1.094 22 A CA -0.565 51.381 52.037 -0.151 0.000 0.764 22 A CB 1.158 20.062 19.000 -0.161 0.000 1.230 22 A HN 0.682 nan 8.150 nan 0.000 0.448 23 I N 2.311 122.881 120.570 0.000 0.000 2.342 23 I HA 0.355 4.522 4.170 -0.003 0.000 0.291 23 I C -0.207 175.952 176.117 0.069 0.000 1.010 23 I CA -0.527 60.792 61.300 0.031 0.000 1.308 23 I CB 1.753 39.761 38.000 0.012 0.000 1.400 23 I HN 0.446 nan 8.210 nan 0.000 0.488 24 V N 5.774 125.743 119.914 0.093 0.000 2.276 24 V HA 0.491 4.609 4.120 -0.003 0.000 0.268 24 V C -2.483 173.657 176.094 0.076 0.000 1.032 24 V CA -1.890 60.477 62.300 0.112 0.000 0.810 24 V CB 0.262 32.185 31.823 0.166 0.000 1.060 24 V HN 0.466 nan 8.190 nan 0.000 0.446 25 P HA 0.307 nan 4.420 nan 0.000 0.276 25 P C 0.925 178.249 177.300 0.041 0.000 1.261 25 P CA 0.239 63.361 63.100 0.036 0.000 0.800 25 P CB 1.843 33.553 31.700 0.017 0.000 1.066 26 G N -0.359 108.454 108.800 0.022 0.000 2.492 26 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.214 26 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.214 26 G C 0.281 175.178 174.900 -0.005 0.000 1.147 26 G CA 0.355 45.462 45.100 0.013 0.000 0.809 26 G HN 0.494 nan 8.290 nan 0.000 0.533 27 D N 0.695 121.089 120.400 -0.009 0.000 2.316 27 D HA 0.246 4.884 4.640 -0.003 0.000 0.245 27 D C -1.122 175.172 176.300 -0.011 0.000 1.171 27 D CA -2.468 51.519 54.000 -0.022 0.000 0.856 27 D CB 2.059 42.843 40.800 -0.026 0.000 1.090 27 D HN -0.006 nan 8.370 nan 0.000 0.476 28 P HA -0.125 nan 4.420 nan 0.000 0.219 28 P C 0.492 177.800 177.300 0.013 0.000 1.146 28 P CA 0.854 63.962 63.100 0.014 0.000 0.808 28 P CB 0.467 32.168 31.700 0.001 0.000 0.779 29 D N -0.859 119.535 120.400 -0.010 0.000 2.312 29 D HA -0.076 4.562 4.640 -0.003 0.000 0.211 29 D C 2.015 178.285 176.300 -0.051 0.000 0.964 29 D CA 0.567 54.554 54.000 -0.021 0.000 0.877 29 D CB -0.354 40.432 40.800 -0.023 0.000 0.924 29 D HN 0.180 nan 8.370 nan 0.000 0.515 30 R N 0.361 120.832 120.500 -0.048 0.000 2.236 30 R HA -0.008 4.330 4.340 -0.003 0.000 0.208 30 R C 1.823 178.057 176.300 -0.109 0.000 1.036 30 R CA 0.271 56.330 56.100 -0.067 0.000 1.001 30 R CB 0.098 30.373 30.300 -0.041 0.000 0.896 30 R HN -0.061 nan 8.270 nan 0.000 0.464 31 V N 0.624 120.475 119.914 -0.104 0.000 2.295 31 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 31 V C 2.167 177.997 176.094 -0.440 0.000 1.049 31 V CA 2.189 64.400 62.300 -0.147 0.000 1.024 31 V CB -0.471 31.356 31.823 0.007 0.000 0.648 31 V HN 0.454 nan 8.190 nan 0.000 0.447 32 E N 0.113 119.942 120.200 -0.617 0.000 2.077 32 E HA -0.292 4.056 4.350 -0.003 0.000 0.193 32 E C 2.218 178.467 176.600 -0.585 0.000 0.989 32 E CA 1.461 57.260 56.400 -1.002 0.000 0.800 32 E CB 0.006 29.302 29.700 -0.673 0.000 0.746 32 E HN 0.445 nan 8.360 nan 0.000 0.452 33 K N 0.539 120.743 120.400 -0.328 0.000 2.020 33 K HA -0.156 4.162 4.320 -0.003 0.000 0.212 33 K C 1.991 178.480 176.600 -0.186 0.000 1.050 33 K CA 1.609 57.772 56.287 -0.206 0.000 0.929 33 K CB -0.332 32.090 32.500 -0.130 0.000 0.714 33 K HN 0.206 nan 8.250 nan 0.000 0.443 34 I N 0.095 120.560 120.570 -0.175 0.000 2.226 34 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 34 I C 2.156 178.192 176.117 -0.134 0.000 1.100 34 I CA 1.336 62.562 61.300 -0.122 0.000 1.374 34 I CB -0.302 37.646 38.000 -0.086 0.000 1.057 34 I HN 0.168 nan 8.210 nan 0.000 0.413 35 A N 0.471 123.160 122.820 -0.218 0.000 2.015 35 A HA -0.041 4.277 4.320 -0.003 0.000 0.219 35 A C 2.432 179.930 177.584 -0.144 0.000 1.163 35 A CA 1.507 53.443 52.037 -0.169 0.000 0.646 35 A CB -0.627 18.223 19.000 -0.250 0.000 0.806 35 A HN 0.429 nan 8.150 nan 0.000 0.448 36 A N -0.459 122.240 122.820 -0.202 0.000 2.119 36 A HA 0.169 4.487 4.320 -0.003 0.000 0.217 36 A C 1.897 179.439 177.584 -0.070 0.000 1.153 36 A CA 0.854 52.812 52.037 -0.132 0.000 0.692 36 A CB -0.412 18.494 19.000 -0.156 0.000 0.799 36 A HN 0.466 nan 8.150 nan 0.000 0.458 37 L N -0.906 120.278 121.223 -0.066 0.000 2.395 37 L HA 0.039 4.377 4.340 -0.003 0.000 0.218 37 L C 1.219 178.076 176.870 -0.023 0.000 1.130 37 L CA 0.206 55.023 54.840 -0.039 0.000 0.826 37 L CB -0.454 41.584 42.059 -0.037 0.000 0.941 37 L HN 0.442 nan 8.230 nan 0.000 0.451 38 M N -1.042 118.547 119.600 -0.019 0.000 2.531 38 M HA 0.245 4.723 4.480 -0.003 0.000 0.262 38 M C -0.525 175.782 176.300 0.011 0.000 1.168 38 M CA -0.656 54.644 55.300 -0.001 0.000 0.926 38 M CB 0.720 33.324 32.600 0.006 0.000 1.445 38 M HN -0.154 nan 8.290 nan 0.000 0.531 39 D N 1.177 121.588 120.400 0.018 0.000 2.210 39 D HA 0.193 4.831 4.640 -0.003 0.000 0.249 39 D C -0.438 175.887 176.300 0.041 0.000 1.078 39 D CA -0.101 53.913 54.000 0.024 0.000 0.875 39 D CB 0.880 41.690 40.800 0.017 0.000 1.175 39 D HN 0.433 nan 8.370 nan 0.000 0.440 40 K N 0.286 120.714 120.400 0.047 0.000 3.451 40 K HA -0.135 4.183 4.320 -0.003 0.000 0.273 40 K C -2.325 174.331 176.600 0.094 0.000 0.944 40 K CA 0.047 56.370 56.287 0.059 0.000 0.734 40 K CB -1.199 31.325 32.500 0.040 0.000 1.437 40 K HN 0.387 nan 8.250 nan 0.000 0.454 41 P HA 0.217 nan 4.420 nan 0.000 0.275 41 P C -0.392 177.086 177.300 0.298 0.000 1.228 41 P CA -0.248 63.013 63.100 0.268 0.000 0.786 41 P CB 1.309 33.188 31.700 0.298 0.000 0.927 42 V N 2.368 122.433 119.914 0.250 0.000 2.711 42 V HA 0.230 4.348 4.120 -0.003 0.000 0.304 42 V C 0.168 175.960 176.094 -0.503 0.000 1.097 42 V CA -0.863 61.375 62.300 -0.104 0.000 0.906 42 V CB 2.038 33.819 31.823 -0.070 0.000 1.015 42 V HN 0.531 nan 8.190 nan 0.000 0.427 43 K N 3.553 123.217 120.400 -1.226 0.000 2.350 43 K HA 0.435 4.753 4.320 -0.003 0.000 0.279 43 K C 0.209 176.422 176.600 -0.646 0.000 1.027 43 K CA -0.182 55.170 56.287 -1.558 0.000 0.969 43 K CB 0.823 32.406 32.500 -1.529 0.000 0.954 43 K HN 0.655 nan 8.250 nan 0.000 0.474 44 L N 2.361 123.321 121.223 -0.437 0.000 2.347 44 L HA 0.343 4.681 4.340 -0.003 0.000 0.196 44 L C 0.451 177.237 176.870 -0.139 0.000 1.072 44 L CA 0.141 54.862 54.840 -0.198 0.000 0.817 44 L CB 0.362 42.370 42.059 -0.085 0.000 1.029 44 L HN 0.762 nan 8.230 nan 0.000 0.478 45 A N -1.189 121.564 122.820 -0.112 0.000 2.601 45 A HA 0.653 4.971 4.320 -0.003 0.000 0.291 45 A C -1.232 176.305 177.584 -0.079 0.000 1.075 45 A CA -0.288 51.705 52.037 -0.073 0.000 0.671 45 A CB 1.839 20.881 19.000 0.070 0.000 1.277 45 A HN -0.127 nan 8.150 nan 0.000 0.417 46 S N 0.341 115.902 115.700 -0.231 0.000 2.720 46 S HA 0.676 5.144 4.470 -0.003 0.000 0.278 46 S C -1.893 172.437 174.600 -0.449 0.000 1.172 46 S CA -0.442 57.647 58.200 -0.185 0.000 1.019 46 S CB 0.496 63.624 63.200 -0.121 0.000 1.049 46 S HN 0.715 nan 8.310 nan 0.000 0.483 47 H N 3.577 122.702 119.070 0.092 0.000 3.083 47 H HA 0.460 5.015 4.556 -0.003 0.000 0.339 47 H C 0.375 175.764 175.328 0.103 0.000 1.020 47 H CA -0.419 55.681 56.048 0.087 0.000 1.360 47 H CB 1.394 31.214 29.762 0.097 0.000 1.811 47 H HN 0.810 nan 8.280 nan 0.000 0.493 48 R N 0.394 120.966 120.500 0.120 0.000 3.815 48 R HA -0.226 4.112 4.340 -0.003 0.000 0.470 48 R C 1.170 177.377 176.300 -0.154 0.000 0.241 48 R CA 1.736 57.822 56.100 -0.022 0.000 1.481 48 R CB -0.745 29.544 30.300 -0.020 0.000 0.988 48 R HN 0.747 nan 8.270 nan 0.000 0.570 49 E N 1.844 121.788 120.200 -0.427 0.000 2.502 49 E HA -0.028 4.320 4.350 -0.003 0.000 0.194 49 E C -0.243 176.102 176.600 -0.426 0.000 1.062 49 E CA 0.763 56.893 56.400 -0.450 0.000 0.867 49 E CB 0.056 29.443 29.700 -0.522 0.000 0.888 49 E HN 0.302 nan 8.360 nan 0.000 0.510 50 F N 1.869 121.858 119.950 0.066 0.000 2.303 50 F HA 0.316 4.841 4.527 -0.003 0.000 0.368 50 F C 0.240 176.089 175.800 0.082 0.000 1.105 50 F CA -0.560 57.488 58.000 0.079 0.000 1.153 50 F CB 1.349 40.409 39.000 0.100 0.000 1.362 50 F HN -0.326 nan 8.300 nan 0.000 0.511 51 T N 1.918 116.602 114.554 0.216 0.000 2.824 51 T HA 0.576 4.924 4.350 -0.003 0.000 0.280 51 T C -0.122 174.720 174.700 0.236 0.000 0.995 51 T CA -0.491 61.722 62.100 0.189 0.000 1.009 51 T CB 1.269 70.238 68.868 0.168 0.000 0.955 51 T HN 0.405 nan 8.240 nan 0.000 0.452 52 T N 3.206 117.893 114.554 0.223 0.000 2.881 52 T HA 0.463 4.811 4.350 -0.003 0.000 0.291 52 T C -1.198 173.637 174.700 0.226 0.000 0.990 52 T CA -0.631 61.599 62.100 0.216 0.000 0.976 52 T CB 0.681 69.630 68.868 0.135 0.000 0.970 52 T HN 0.448 nan 8.240 nan 0.000 0.438 53 W N 1.726 123.041 121.300 0.025 0.000 2.762 53 W HA 0.744 5.402 4.660 -0.003 0.000 0.355 53 W C 0.335 176.859 176.519 0.009 0.000 1.124 53 W CA -1.089 56.264 57.345 0.013 0.000 1.141 53 W CB 1.148 30.613 29.460 0.009 0.000 1.432 53 W HN 0.383 nan 8.180 nan 0.000 0.586 54 R N 0.938 121.583 120.500 0.242 0.000 2.807 54 R HA 0.885 5.223 4.340 -0.003 0.000 0.276 54 R C -0.869 175.532 176.300 0.168 0.000 0.979 54 R CA -0.472 55.713 56.100 0.143 0.000 0.928 54 R CB 1.901 32.238 30.300 0.062 0.000 1.191 54 R HN 0.657 nan 8.270 nan 0.000 0.471 55 A N 1.850 124.733 122.820 0.106 0.000 2.506 55 A HA 0.480 4.798 4.320 -0.003 0.000 0.305 55 A C -1.736 175.876 177.584 0.047 0.000 1.166 55 A CA -0.735 51.355 52.037 0.088 0.000 0.638 55 A CB 1.554 20.610 19.000 0.093 0.000 1.336 55 A HN 0.671 nan 8.150 nan 0.000 0.493 56 E N -0.656 119.565 120.200 0.036 0.000 2.293 56 E HA 0.597 4.945 4.350 -0.003 0.000 0.270 56 E C -2.051 174.556 176.600 0.012 0.000 0.879 56 E CA -0.706 55.706 56.400 0.020 0.000 0.756 56 E CB 2.310 32.021 29.700 0.018 0.000 1.208 56 E HN 0.325 nan 8.360 nan 0.000 0.428 57 L N 3.186 124.411 121.223 0.004 0.000 2.406 57 L HA 0.264 4.602 4.340 -0.003 0.000 0.272 57 L C -0.770 176.099 176.870 -0.003 0.000 0.980 57 L CA -0.112 54.727 54.840 -0.001 0.000 0.831 57 L CB 1.347 43.403 42.059 -0.006 0.000 1.253 57 L HN 0.559 nan 8.230 nan 0.000 0.406 58 D N 3.909 124.308 120.400 -0.002 0.000 2.751 58 D HA -0.219 4.419 4.640 -0.003 0.000 0.233 58 D C 1.154 177.453 176.300 -0.002 0.000 1.149 58 D CA 1.447 55.445 54.000 -0.003 0.000 0.682 58 D CB -0.744 40.053 40.800 -0.005 0.000 1.068 58 D HN 1.128 nan 8.370 nan 0.000 0.429 59 G N -0.763 108.037 108.800 0.000 0.000 2.176 59 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.253 59 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.253 59 G C 0.205 175.105 174.900 0.000 0.000 0.979 59 G CA 0.699 45.799 45.100 0.001 0.000 0.641 59 G HN 0.470 nan 8.290 nan 0.000 0.530 60 K N 1.168 121.567 120.400 -0.002 0.000 2.203 60 K HA 0.538 4.856 4.320 -0.003 0.000 0.251 60 K C -2.823 173.775 176.600 -0.003 0.000 0.944 60 K CA -2.041 54.243 56.287 -0.004 0.000 0.829 60 K CB 2.804 35.298 32.500 -0.009 0.000 1.125 60 K HN 0.053 nan 8.250 nan 0.000 0.430 61 P HA 0.154 nan 4.420 nan 0.000 0.276 61 P C -0.649 176.647 177.300 -0.007 0.000 1.230 61 P CA -0.349 62.751 63.100 0.000 0.000 0.776 61 P CB 0.942 32.642 31.700 -0.001 0.000 0.888 62 V N 4.256 124.172 119.914 0.003 0.000 2.876 62 V HA 0.408 4.526 4.120 -0.003 0.000 0.312 62 V C 0.094 176.198 176.094 0.016 0.000 1.085 62 V CA -0.775 61.522 62.300 -0.004 0.000 0.945 62 V CB 2.417 34.237 31.823 -0.004 0.000 1.017 62 V HN 0.387 nan 8.190 nan 0.000 0.428 63 I N 3.528 124.100 120.570 0.004 0.000 2.412 63 I HA 0.550 4.718 4.170 -0.003 0.000 0.296 63 I C -0.352 175.794 176.117 0.049 0.000 0.987 63 I CA -0.652 60.669 61.300 0.034 0.000 1.180 63 I CB 1.887 39.893 38.000 0.009 0.000 1.340 63 I HN 0.276 nan 8.210 nan 0.000 0.455 64 V N 4.981 124.955 119.914 0.099 0.000 2.444 64 V HA 0.472 4.590 4.120 -0.003 0.000 0.294 64 V C -0.392 175.787 176.094 0.142 0.000 1.022 64 V CA -0.494 61.864 62.300 0.097 0.000 0.850 64 V CB 2.052 33.917 31.823 0.071 0.000 0.992 64 V HN 0.914 nan 8.190 nan 0.000 0.426 65 C N 4.844 124.224 119.300 0.132 0.000 2.608 65 C HA 0.749 5.207 4.460 -0.003 0.000 0.325 65 C C 0.430 175.522 174.990 0.170 0.000 1.147 65 C CA -0.267 58.851 59.018 0.167 0.000 1.359 65 C CB 1.257 29.094 27.740 0.162 0.000 1.912 65 C HN 1.069 nan 8.230 nan 0.000 0.466 66 S N 3.086 118.898 115.700 0.187 0.000 2.586 66 S HA 0.449 4.917 4.470 -0.003 0.000 0.274 66 S C 0.843 175.586 174.600 0.239 0.000 1.281 66 S CA 0.345 58.639 58.200 0.156 0.000 1.035 66 S CB 1.405 64.662 63.200 0.095 0.000 0.962 66 S HN 1.047 nan 8.310 nan 0.000 0.512 67 T N -1.072 113.582 114.554 0.167 0.000 3.044 67 T HA 0.507 4.855 4.350 -0.003 0.000 0.250 67 T C 1.232 175.987 174.700 0.092 0.000 1.081 67 T CA 0.212 62.440 62.100 0.213 0.000 1.040 67 T CB -0.991 67.953 68.868 0.125 0.000 0.962 67 T HN 1.852 nan 8.240 nan 0.000 0.506 68 G N 1.774 110.553 108.800 -0.036 0.000 2.804 68 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.230 68 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.230 68 G C -0.487 174.386 174.900 -0.045 0.000 1.386 68 G CA -0.425 44.611 45.100 -0.106 0.000 0.875 68 G HN 0.652 nan 8.290 nan 0.000 0.557 69 I N 1.967 122.502 120.570 -0.057 0.000 2.395 69 I HA 0.537 4.705 4.170 -0.003 0.000 0.289 69 I C 1.086 177.191 176.117 -0.020 0.000 1.023 69 I CA 0.814 62.093 61.300 -0.034 0.000 1.350 69 I CB 0.574 38.545 38.000 -0.049 0.000 1.409 69 I HN 1.969 nan 8.210 nan 0.000 0.507 70 G N 3.791 112.588 108.800 -0.005 0.000 2.650 70 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.686 70 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.686 70 G C 0.474 175.377 174.900 0.005 0.000 1.205 70 G CA -0.467 44.633 45.100 -0.000 0.000 0.781 70 G HN 0.922 nan 8.290 nan 0.000 0.648 71 G N 0.442 109.241 108.800 -0.001 0.000 2.418 71 G HA2 0.079 4.037 3.960 -0.003 0.000 0.217 71 G HA3 0.079 4.037 3.960 -0.003 0.000 0.217 71 G C 0.124 175.028 174.900 0.006 0.000 1.158 71 G CA 2.040 47.137 45.100 -0.004 0.000 0.771 71 G HN 0.676 nan 8.290 nan 0.000 0.545 72 P HA -0.134 nan 4.420 nan 0.000 0.214 72 P C 2.437 179.766 177.300 0.047 0.000 1.163 72 P CA 2.425 65.532 63.100 0.012 0.000 0.889 72 P CB -0.212 31.491 31.700 0.005 0.000 0.790 73 S N -2.366 113.376 115.700 0.071 0.000 2.428 73 S HA -0.083 4.385 4.470 -0.003 0.000 0.230 73 S C 1.919 176.647 174.600 0.213 0.000 1.014 73 S CA 1.534 59.840 58.200 0.178 0.000 0.957 73 S CB -1.828 61.442 63.200 0.117 0.000 0.784 73 S HN 0.082 nan 8.310 nan 0.000 0.499 74 T N 3.197 117.812 114.554 0.101 0.000 2.708 74 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 74 T C 2.341 177.031 174.700 -0.016 0.000 1.037 74 T CA 1.875 64.006 62.100 0.053 0.000 1.146 74 T CB -0.721 68.148 68.868 0.001 0.000 0.865 74 T HN 0.791 nan 8.240 nan 0.000 0.435 75 S N 1.249 116.943 115.700 -0.010 0.000 2.400 75 S HA -0.055 4.413 4.470 -0.003 0.000 0.232 75 S C 2.060 176.652 174.600 -0.013 0.000 1.025 75 S CA 0.849 59.043 58.200 -0.010 0.000 0.993 75 S CB -0.774 62.524 63.200 0.163 0.000 0.808 75 S HN 0.489 nan 8.310 nan 0.000 0.478 76 I N 2.134 122.682 120.570 -0.037 0.000 2.163 76 I HA -0.122 4.046 4.170 -0.003 0.000 0.240 76 I C 3.114 179.095 176.117 -0.227 0.000 1.081 76 I CA 1.125 62.334 61.300 -0.152 0.000 1.353 76 I CB -0.718 37.104 38.000 -0.298 0.000 1.054 76 I HN 0.427 nan 8.210 nan 0.000 0.407 77 A N 0.378 123.051 122.820 -0.246 0.000 1.883 77 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 77 A C 2.407 179.943 177.584 -0.080 0.000 1.186 77 A CA 2.022 53.927 52.037 -0.220 0.000 0.624 77 A CB -1.043 17.945 19.000 -0.019 0.000 0.822 77 A HN 0.252 nan 8.150 nan 0.000 0.444 78 V N 0.097 119.932 119.914 -0.133 0.000 2.307 78 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 78 V C 2.623 178.629 176.094 -0.146 0.000 1.045 78 V CA 2.418 64.545 62.300 -0.289 0.000 1.024 78 V CB -0.760 30.686 31.823 -0.627 0.000 0.651 78 V HN 0.765 nan 8.190 nan 0.000 0.449 79 E N 0.908 121.044 120.200 -0.107 0.000 2.085 79 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 79 E C 2.068 178.685 176.600 0.028 0.000 0.994 79 E CA 1.964 58.354 56.400 -0.017 0.000 0.801 79 E CB -0.269 29.452 29.700 0.034 0.000 0.743 79 E HN 0.681 nan 8.360 nan 0.000 0.453 80 E N -0.293 119.911 120.200 0.007 0.000 2.158 80 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 80 E C 2.208 178.839 176.600 0.051 0.000 0.982 80 E CA 0.723 57.136 56.400 0.023 0.000 0.823 80 E CB -0.050 29.640 29.700 -0.016 0.000 0.766 80 E HN 0.306 nan 8.360 nan 0.000 0.468 81 L N 0.557 121.835 121.223 0.090 0.000 2.093 81 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 81 L C 2.553 179.523 176.870 0.166 0.000 1.085 81 L CA 0.850 55.776 54.840 0.144 0.000 0.755 81 L CB -0.369 41.846 42.059 0.261 0.000 0.904 81 L HN 0.140 nan 8.230 nan 0.000 0.435 82 A N -0.529 122.434 122.820 0.238 0.000 1.902 82 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 82 A C 2.194 179.841 177.584 0.104 0.000 1.181 82 A CA 1.417 53.579 52.037 0.208 0.000 0.623 82 A CB -0.449 18.666 19.000 0.192 0.000 0.818 82 A HN 0.445 nan 8.150 nan 0.000 0.443 83 Q N -1.220 118.629 119.800 0.080 0.000 2.181 83 Q HA -0.135 4.203 4.340 -0.003 0.000 0.205 83 Q C 1.243 177.269 176.000 0.045 0.000 0.980 83 Q CA 1.091 56.927 55.803 0.055 0.000 0.862 83 Q CB -0.179 28.589 28.738 0.049 0.000 0.905 83 Q HN 0.474 nan 8.270 nan 0.000 0.429 84 L N -1.429 119.821 121.223 0.046 0.000 2.591 84 L HA 0.139 4.477 4.340 -0.003 0.000 0.228 84 L C 1.238 178.119 176.870 0.019 0.000 1.133 84 L CA 1.389 56.247 54.840 0.030 0.000 0.880 84 L CB 0.221 42.297 42.059 0.029 0.000 1.033 84 L HN 0.355 nan 8.230 nan 0.000 0.450 85 G N -1.351 107.463 108.800 0.023 0.000 2.192 85 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.193 85 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.193 85 G C 0.297 175.182 174.900 -0.025 0.000 0.999 85 G CA -0.478 44.625 45.100 0.006 0.000 0.659 85 G HN 0.058 nan 8.290 nan 0.000 0.503 86 I N 1.274 121.818 120.570 -0.044 0.000 2.556 86 I HA 0.334 4.501 4.170 -0.003 0.000 0.284 86 I C 1.333 177.361 176.117 -0.149 0.000 1.114 86 I CA 0.105 61.289 61.300 -0.194 0.000 1.418 86 I CB 1.078 38.858 38.000 -0.365 0.000 1.394 86 I HN 0.089 nan 8.210 nan 0.000 0.552 87 R N 3.013 123.399 120.500 -0.189 0.000 2.394 87 R HA 0.190 4.528 4.340 -0.003 0.000 0.220 87 R C -0.133 176.133 176.300 -0.057 0.000 0.887 87 R CA 0.239 56.315 56.100 -0.040 0.000 1.034 87 R CB 0.458 30.752 30.300 -0.010 0.000 1.179 87 R HN 0.510 nan 8.270 nan 0.000 0.561 88 T N 1.402 115.782 114.554 -0.290 0.000 2.841 88 T HA 0.578 4.926 4.350 -0.003 0.000 0.285 88 T C -0.932 173.512 174.700 -0.426 0.000 0.991 88 T CA -0.284 61.705 62.100 -0.186 0.000 0.966 88 T CB 1.127 69.923 68.868 -0.120 0.000 0.962 88 T HN -0.147 nan 8.240 nan 0.000 0.438 89 F N 2.756 122.699 119.950 -0.011 0.000 2.493 89 F HA 0.565 5.090 4.527 -0.004 0.000 0.329 89 F C -0.271 175.522 175.800 -0.013 0.000 1.126 89 F CA -1.097 56.896 58.000 -0.012 0.000 0.937 89 F CB 1.370 40.358 39.000 -0.020 0.000 1.146 89 F HN 0.204 nan 8.300 nan 0.000 0.442 90 L N 4.171 125.469 121.223 0.125 0.000 2.298 90 L HA 0.533 4.871 4.340 -0.003 0.000 0.284 90 L C -0.073 176.842 176.870 0.075 0.000 1.013 90 L CA -0.704 54.180 54.840 0.074 0.000 0.824 90 L CB 1.729 43.803 42.059 0.024 0.000 1.221 90 L HN 0.603 nan 8.230 nan 0.000 0.418 91 R N 4.230 124.769 120.500 0.064 0.000 2.308 91 R HA 0.495 4.833 4.340 -0.003 0.000 0.305 91 R C -0.928 175.388 176.300 0.026 0.000 1.053 91 R CA -0.424 55.705 56.100 0.048 0.000 0.957 91 R CB 1.188 31.510 30.300 0.036 0.000 1.022 91 R HN 0.551 nan 8.270 nan 0.000 0.461 92 I N 4.030 124.614 120.570 0.022 0.000 2.433 92 I HA 0.617 4.785 4.170 -0.003 0.000 0.292 92 I C -0.713 175.411 176.117 0.011 0.000 1.001 92 I CA -0.114 61.192 61.300 0.010 0.000 1.119 92 I CB 1.538 39.539 38.000 0.003 0.000 1.289 92 I HN 0.893 nan 8.210 nan 0.000 0.438 93 G N 4.533 113.339 108.800 0.010 0.000 2.788 93 G HA2 0.650 4.608 3.960 -0.003 0.000 0.293 93 G HA3 0.650 4.608 3.960 -0.003 0.000 0.293 93 G C -1.122 173.788 174.900 0.016 0.000 1.392 93 G CA -0.394 44.714 45.100 0.013 0.000 0.810 93 G HN 0.630 nan 8.290 nan 0.000 0.508 94 T N -2.607 111.960 114.554 0.022 0.000 2.918 94 T HA 0.763 5.111 4.350 -0.003 0.000 0.286 94 T C -0.389 174.336 174.700 0.042 0.000 1.026 94 T CA -0.686 61.432 62.100 0.031 0.000 1.031 94 T CB 2.078 70.965 68.868 0.032 0.000 1.046 94 T HN 0.940 nan 8.240 nan 0.000 0.479 95 T N -0.096 114.483 114.554 0.042 0.000 2.885 95 T HA 0.635 4.983 4.350 -0.003 0.000 0.322 95 T C -0.555 174.167 174.700 0.036 0.000 1.387 95 T CA -0.427 61.698 62.100 0.041 0.000 1.041 95 T CB 1.319 70.200 68.868 0.022 0.000 1.287 95 T HN 1.161 nan 8.240 nan 0.000 0.491 96 G N 1.696 110.520 108.800 0.039 0.000 2.335 96 G HA2 0.645 4.603 3.960 -0.003 0.000 0.314 96 G HA3 0.645 4.603 3.960 -0.003 0.000 0.314 96 G C 0.059 174.965 174.900 0.010 0.000 1.129 96 G CA -0.170 44.947 45.100 0.029 0.000 0.912 96 G HN 0.995 nan 8.290 nan 0.000 0.443 97 A N 2.200 125.003 122.820 -0.028 0.000 2.371 97 A HA 0.540 4.858 4.320 -0.003 0.000 0.257 97 A C 1.101 178.643 177.584 -0.071 0.000 1.089 97 A CA -0.428 51.558 52.037 -0.084 0.000 0.794 97 A CB 0.289 19.210 19.000 -0.130 0.000 1.029 97 A HN 1.279 nan 8.150 nan 0.000 0.488 98 I N -2.098 118.404 120.570 -0.112 0.000 4.154 98 I HA 0.238 4.406 4.170 -0.003 0.000 0.334 98 I C -0.182 175.885 176.117 -0.082 0.000 1.371 98 I CA -0.312 60.944 61.300 -0.074 0.000 1.110 98 I CB 0.174 38.114 38.000 -0.100 0.000 1.085 98 I HN 0.343 nan 8.210 nan 0.000 0.398 99 Q N 2.313 122.019 119.800 -0.157 0.000 2.222 99 Q HA 0.377 4.715 4.340 -0.003 0.000 0.252 99 Q C -1.821 174.065 176.000 -0.189 0.000 0.926 99 Q CA -1.992 53.703 55.803 -0.179 0.000 0.899 99 Q CB 1.631 30.154 28.738 -0.360 0.000 1.250 99 Q HN 0.031 nan 8.270 nan 0.000 0.441 100 P HA -0.124 nan 4.420 nan 0.000 0.219 100 P C 0.845 178.126 177.300 -0.031 0.000 1.150 100 P CA 1.394 64.481 63.100 -0.023 0.000 0.814 100 P CB 0.070 31.797 31.700 0.044 0.000 0.787 101 H N -1.383 117.664 119.070 -0.038 0.000 2.548 101 H HA 0.180 4.734 4.556 -0.003 0.000 0.268 101 H C 0.546 175.843 175.328 -0.052 0.000 0.975 101 H CA -0.080 55.955 56.048 -0.023 0.000 1.195 101 H CB -0.580 29.181 29.762 -0.001 0.000 1.397 101 H HN 0.123 nan 8.280 nan 0.000 0.572 102 I N 3.370 123.581 120.570 -0.599 0.000 2.352 102 I HA 0.051 4.218 4.170 -0.003 0.000 0.290 102 I C -0.202 175.808 176.117 -0.179 0.000 1.036 102 I CA -0.360 60.648 61.300 -0.487 0.000 1.336 102 I CB 0.709 38.290 38.000 -0.699 0.000 1.407 102 I HN 0.104 nan 8.210 nan 0.000 0.497 103 N N 5.043 123.722 118.700 -0.034 0.000 2.477 103 N HA 0.352 5.089 4.740 -0.003 0.000 0.284 103 N C -0.488 175.034 175.510 0.019 0.000 1.182 103 N CA -0.613 52.440 53.050 0.006 0.000 0.949 103 N CB 1.863 40.377 38.487 0.046 0.000 1.204 103 N HN 0.146 nan 8.380 nan 0.000 0.526 104 V N 0.698 120.624 119.914 0.020 0.000 2.694 104 V HA 0.215 4.333 4.120 -0.003 0.000 0.306 104 V C 1.556 177.679 176.094 0.048 0.000 1.054 104 V CA 1.315 63.633 62.300 0.029 0.000 1.161 104 V CB 0.171 32.009 31.823 0.024 0.000 0.916 104 V HN 1.041 nan 8.190 nan 0.000 0.490 105 G N 3.523 112.360 108.800 0.062 0.000 2.217 105 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.246 105 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.246 105 G C -0.026 174.958 174.900 0.141 0.000 0.990 105 G CA 0.121 45.280 45.100 0.098 0.000 0.627 105 G HN 0.689 nan 8.290 nan 0.000 0.522 106 D N 0.049 120.514 120.400 0.108 0.000 2.357 106 D HA 0.507 5.145 4.640 -0.003 0.000 0.242 106 D C 0.500 176.848 176.300 0.079 0.000 1.153 106 D CA 0.050 54.123 54.000 0.121 0.000 0.918 106 D CB 1.649 42.561 40.800 0.186 0.000 1.181 106 D HN 0.207 nan 8.370 nan 0.000 0.435 107 V N 2.249 122.185 119.914 0.038 0.000 2.459 107 V HA 0.360 4.478 4.120 -0.003 0.000 0.295 107 V C -0.094 176.017 176.094 0.029 0.000 1.029 107 V CA -0.744 61.547 62.300 -0.015 0.000 0.874 107 V CB 1.337 33.081 31.823 -0.131 0.000 0.985 107 V HN 0.282 nan 8.190 nan 0.000 0.438 108 L N 5.359 126.596 121.223 0.024 0.000 2.325 108 L HA 0.603 4.941 4.340 -0.003 0.000 0.281 108 L C -0.669 176.206 176.870 0.008 0.000 1.004 108 L CA -0.748 54.114 54.840 0.037 0.000 0.823 108 L CB 1.866 43.940 42.059 0.025 0.000 1.236 108 L HN 0.330 nan 8.230 nan 0.000 0.415 109 V N 1.979 121.899 119.914 0.009 0.000 2.394 109 V HA 0.304 4.422 4.120 -0.003 0.000 0.282 109 V C 0.386 176.482 176.094 0.002 0.000 1.031 109 V CA -0.302 61.995 62.300 -0.005 0.000 0.881 109 V CB 1.713 33.525 31.823 -0.018 0.000 0.982 109 V HN 0.719 nan 8.190 nan 0.000 0.451 110 T N 3.382 117.934 114.554 -0.003 0.000 2.733 110 T HA 0.200 4.548 4.350 -0.003 0.000 0.294 110 T C 1.322 176.024 174.700 0.003 0.000 0.956 110 T CA 0.137 62.235 62.100 -0.004 0.000 0.987 110 T CB 1.183 70.044 68.868 -0.011 0.000 0.920 110 T HN 0.982 nan 8.240 nan 0.000 0.470 111 T N 1.072 115.632 114.554 0.010 0.000 2.857 111 T HA 0.393 4.741 4.350 -0.003 0.000 0.266 111 T C 0.789 175.500 174.700 0.018 0.000 1.048 111 T CA 0.431 62.545 62.100 0.023 0.000 1.139 111 T CB 0.102 68.990 68.868 0.032 0.000 0.874 111 T HN 0.751 nan 8.240 nan 0.000 0.455 112 A N -0.319 122.501 122.820 0.001 0.000 2.566 112 A HA 0.672 4.990 4.320 -0.003 0.000 0.290 112 A C -1.074 176.491 177.584 -0.031 0.000 1.071 112 A CA -0.836 51.198 52.037 -0.006 0.000 0.658 112 A CB 1.123 20.120 19.000 -0.005 0.000 1.285 112 A HN 0.201 nan 8.150 nan 0.000 0.427 113 S N -0.490 115.189 115.700 -0.034 0.000 2.536 113 S HA 0.602 5.070 4.470 -0.003 0.000 0.298 113 S C -0.526 174.018 174.600 -0.092 0.000 1.083 113 S CA -0.499 57.661 58.200 -0.067 0.000 0.995 113 S CB 1.712 64.884 63.200 -0.046 0.000 1.058 113 S HN 0.924 nan 8.310 nan 0.000 0.488 114 V N 3.379 123.184 119.914 -0.182 0.000 2.470 114 V HA 0.215 4.333 4.120 -0.003 0.000 0.276 114 V C 0.530 176.541 176.094 -0.138 0.000 1.040 114 V CA -0.091 62.060 62.300 -0.247 0.000 1.008 114 V CB 0.060 31.515 31.823 -0.613 0.000 0.990 114 V HN 0.692 nan 8.190 nan 0.000 0.477 115 R N 5.455 125.929 120.500 -0.043 0.000 2.612 115 R HA 0.308 4.646 4.340 -0.003 0.000 0.273 115 R C 0.017 176.361 176.300 0.073 0.000 1.376 115 R CA -0.111 56.004 56.100 0.025 0.000 1.171 115 R CB 0.031 30.369 30.300 0.063 0.000 1.151 115 R HN 0.669 nan 8.270 nan 0.000 0.560 116 L N 2.321 123.591 121.223 0.077 0.000 2.912 116 L HA 0.151 4.489 4.340 -0.003 0.000 0.240 116 L C 0.177 177.128 176.870 0.135 0.000 1.262 116 L CA -0.269 54.682 54.840 0.184 0.000 1.058 116 L CB -0.663 41.540 42.059 0.239 0.000 1.383 116 L HN 0.515 nan 8.230 nan 0.000 0.512 117 D N -1.370 119.085 120.400 0.092 0.000 2.497 117 D HA 0.298 4.936 4.640 -0.003 0.000 0.243 117 D C 0.724 177.058 176.300 0.057 0.000 1.039 117 D CA -0.424 53.610 54.000 0.056 0.000 1.052 117 D CB 1.978 42.796 40.800 0.029 0.000 1.344 117 D HN -0.067 nan 8.370 nan 0.000 0.553 118 G N -0.845 107.966 108.800 0.018 0.000 2.608 118 G HA2 0.191 4.149 3.960 -0.003 0.000 0.210 118 G HA3 0.191 4.149 3.960 -0.003 0.000 0.210 118 G C 1.282 176.118 174.900 -0.107 0.000 1.139 118 G CA 0.596 45.695 45.100 -0.001 0.000 0.812 118 G HN 0.612 nan 8.290 nan 0.000 0.529 119 A N 1.637 124.366 122.820 -0.152 0.000 2.014 119 A HA 0.039 4.357 4.320 -0.003 0.000 0.218 119 A C 2.668 180.281 177.584 0.049 0.000 1.163 119 A CA 2.194 54.088 52.037 -0.239 0.000 0.652 119 A CB -0.597 18.356 19.000 -0.078 0.000 0.808 119 A HN 0.637 nan 8.150 nan 0.000 0.449 120 S N 0.516 116.280 115.700 0.106 0.000 2.383 120 S HA -0.145 4.323 4.470 -0.003 0.000 0.229 120 S C 1.756 176.481 174.600 0.209 0.000 1.030 120 S CA 1.511 59.824 58.200 0.188 0.000 1.002 120 S CB -0.844 62.420 63.200 0.108 0.000 0.829 120 S HN 0.458 nan 8.310 nan 0.000 0.467 121 L N 0.924 122.245 121.223 0.164 0.000 2.353 121 L HA -0.066 4.272 4.340 -0.003 0.000 0.220 121 L C 2.469 179.447 176.870 0.180 0.000 1.133 121 L CA 1.271 56.213 54.840 0.169 0.000 0.798 121 L CB -0.823 41.342 42.059 0.175 0.000 0.922 121 L HN 0.516 nan 8.230 nan 0.000 0.445 122 H N -1.781 117.229 119.070 -0.101 0.000 2.547 122 H HA -0.011 4.543 4.556 -0.003 0.000 0.272 122 H C 1.489 176.484 175.328 -0.554 0.000 0.989 122 H CA 0.631 56.477 56.048 -0.337 0.000 1.214 122 H CB 0.332 29.813 29.762 -0.468 0.000 1.389 122 H HN 0.339 nan 8.280 nan 0.000 0.577 123 F N -0.083 119.888 119.950 0.035 0.000 2.637 123 F HA 0.423 4.948 4.527 -0.003 0.000 0.284 123 F C 0.930 176.637 175.800 -0.155 0.000 1.105 123 F CA 0.064 58.023 58.000 -0.069 0.000 1.356 123 F CB 0.938 39.878 39.000 -0.101 0.000 1.096 123 F HN -0.029 nan 8.300 nan 0.000 0.616 124 A N 0.154 122.984 122.820 0.018 0.000 2.589 124 A HA 0.619 4.937 4.320 -0.003 0.000 0.296 124 A C -2.807 174.792 177.584 0.025 0.000 1.062 124 A CA -1.414 50.564 52.037 -0.098 0.000 0.686 124 A CB 0.626 19.355 19.000 -0.452 0.000 1.282 124 A HN -0.186 nan 8.150 nan 0.000 0.404 125 P HA 0.150 nan 4.420 nan 0.000 0.272 125 P C 0.864 178.244 177.300 0.134 0.000 1.230 125 P CA -0.326 62.826 63.100 0.087 0.000 0.788 125 P CB 0.674 32.422 31.700 0.079 0.000 0.949 126 L N 1.916 123.207 121.223 0.113 0.000 2.081 126 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 126 L C 2.318 179.269 176.870 0.135 0.000 1.080 126 L CA 1.942 56.854 54.840 0.121 0.000 0.754 126 L CB -1.345 40.773 42.059 0.098 0.000 0.893 126 L HN 0.493 nan 8.230 nan 0.000 0.433 127 E N -1.131 119.145 120.200 0.126 0.000 2.267 127 E HA -0.277 4.071 4.350 -0.003 0.000 0.197 127 E C 0.930 177.605 176.600 0.125 0.000 0.998 127 E CA 0.288 56.753 56.400 0.108 0.000 0.830 127 E CB -0.870 28.881 29.700 0.086 0.000 0.751 127 E HN 0.424 nan 8.360 nan 0.000 0.491 128 F N 4.023 123.995 119.950 0.037 0.000 2.484 128 F HA 0.166 4.691 4.527 -0.003 0.000 0.360 128 F C -1.913 173.905 175.800 0.030 0.000 1.101 128 F CA -2.293 55.728 58.000 0.035 0.000 1.251 128 F CB 0.636 39.662 39.000 0.044 0.000 1.132 128 F HN -0.138 nan 8.300 nan 0.000 0.570 129 P HA 0.160 nan 4.420 nan 0.000 0.281 129 P C -1.269 176.098 177.300 0.111 0.000 1.252 129 P CA -0.418 62.642 63.100 -0.067 0.000 0.778 129 P CB 1.273 32.858 31.700 -0.191 0.000 0.895 130 A N 4.008 126.897 122.820 0.114 0.000 3.063 130 A HA 0.247 4.565 4.320 -0.003 0.000 0.263 130 A C 0.273 177.892 177.584 0.060 0.000 1.736 130 A CA -0.340 51.764 52.037 0.111 0.000 1.408 130 A CB -0.946 18.093 19.000 0.065 0.000 1.108 130 A HN 0.468 nan 8.150 nan 0.000 0.621 131 V N 2.059 122.012 119.914 0.066 0.000 2.481 131 V HA 0.641 4.759 4.120 -0.003 0.000 0.286 131 V C 0.720 176.848 176.094 0.056 0.000 1.042 131 V CA -0.263 62.060 62.300 0.039 0.000 0.928 131 V CB 1.181 33.010 31.823 0.009 0.000 0.986 131 V HN 0.923 nan 8.190 nan 0.000 0.462 132 A N 4.572 127.420 122.820 0.047 0.000 2.483 132 A HA 0.256 4.574 4.320 -0.003 0.000 0.238 132 A C 0.250 177.881 177.584 0.078 0.000 1.070 132 A CA 0.063 52.131 52.037 0.052 0.000 0.770 132 A CB -0.081 18.941 19.000 0.036 0.000 1.008 132 A HN 1.062 nan 8.150 nan 0.000 0.497 133 D N 0.547 120.994 120.400 0.079 0.000 2.472 133 D HA 0.050 4.688 4.640 -0.003 0.000 0.237 133 D C 0.642 177.010 176.300 0.114 0.000 1.141 133 D CA 0.297 54.358 54.000 0.103 0.000 0.875 133 D CB 0.143 40.993 40.800 0.083 0.000 1.192 133 D HN 0.429 nan 8.370 nan 0.000 0.450 134 F N 2.424 122.382 119.950 0.013 0.000 2.234 134 F HA 0.009 4.534 4.527 -0.004 0.000 0.296 134 F C 1.797 177.600 175.800 0.006 0.000 1.089 134 F CA 0.988 58.992 58.000 0.007 0.000 1.343 134 F CB 0.167 39.169 39.000 0.004 0.000 1.040 134 F HN 0.507 nan 8.300 nan 0.000 0.498 135 E N -0.399 119.740 120.200 -0.102 0.000 2.106 135 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 135 E C 2.319 178.816 176.600 -0.172 0.000 0.984 135 E CA 1.406 57.698 56.400 -0.180 0.000 0.806 135 E CB -0.470 29.217 29.700 -0.021 0.000 0.750 135 E HN 0.435 nan 8.360 nan 0.000 0.458 136 C N 0.536 119.781 119.300 -0.092 0.000 2.446 136 C HA -0.093 4.365 4.460 -0.003 0.000 0.277 136 C C 2.864 177.794 174.990 -0.100 0.000 1.275 136 C CA 1.121 60.099 59.018 -0.068 0.000 1.727 136 C CB -0.857 26.875 27.740 -0.013 0.000 2.010 136 C HN 0.502 nan 8.230 nan 0.000 0.486 137 T N 0.348 114.827 114.554 -0.126 0.000 2.777 137 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 137 T C 1.810 176.394 174.700 -0.193 0.000 1.040 137 T CA 2.029 64.054 62.100 -0.126 0.000 1.141 137 T CB -0.468 68.350 68.868 -0.083 0.000 0.868 137 T HN 0.576 nan 8.240 nan 0.000 0.444 138 T N 2.031 116.377 114.554 -0.346 0.000 2.746 138 T HA -0.041 4.307 4.350 -0.003 0.000 0.267 138 T C 2.399 176.983 174.700 -0.194 0.000 1.039 138 T CA 1.217 63.111 62.100 -0.343 0.000 1.142 138 T CB -0.519 68.020 68.868 -0.547 0.000 0.866 138 T HN 0.435 nan 8.240 nan 0.000 0.444 139 A N 0.798 123.519 122.820 -0.165 0.000 1.930 139 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 139 A C 2.272 179.805 177.584 -0.084 0.000 1.175 139 A CA 1.110 53.084 52.037 -0.105 0.000 0.627 139 A CB -0.703 18.246 19.000 -0.085 0.000 0.815 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 L N -0.809 120.363 121.223 -0.084 0.000 2.109 140 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 140 L C 2.489 179.317 176.870 -0.070 0.000 1.086 140 L CA 0.682 55.482 54.840 -0.067 0.000 0.760 140 L CB -0.331 41.695 42.059 -0.055 0.000 0.910 140 L HN 0.231 nan 8.230 nan 0.000 0.437 141 V N -0.241 119.626 119.914 -0.078 0.000 2.307 141 V HA -0.269 3.849 4.120 -0.003 0.000 0.245 141 V C 2.313 178.366 176.094 -0.068 0.000 1.045 141 V CA 1.785 64.043 62.300 -0.071 0.000 1.024 141 V CB -0.440 31.341 31.823 -0.069 0.000 0.651 141 V HN 0.437 nan 8.190 nan 0.000 0.449 142 E N 0.110 120.267 120.200 -0.072 0.000 2.110 142 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 142 E C 2.285 178.853 176.600 -0.053 0.000 0.988 142 E CA 1.226 57.590 56.400 -0.060 0.000 0.804 142 E CB -0.278 29.385 29.700 -0.062 0.000 0.745 142 E HN 0.606 nan 8.360 nan 0.000 0.458 143 A N 1.230 124.016 122.820 -0.057 0.000 1.929 143 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 143 A C 2.342 179.890 177.584 -0.061 0.000 1.176 143 A CA 1.371 53.377 52.037 -0.051 0.000 0.628 143 A CB -0.431 18.539 19.000 -0.050 0.000 0.816 143 A HN 0.283 nan 8.150 nan 0.000 0.444 144 A N -0.076 122.699 122.820 -0.076 0.000 1.930 144 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 144 A C 2.098 179.631 177.584 -0.086 0.000 1.175 144 A CA 1.825 53.801 52.037 -0.103 0.000 0.627 144 A CB -0.367 18.568 19.000 -0.109 0.000 0.815 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 K N -0.536 119.825 120.400 -0.065 0.000 2.155 145 K HA -0.056 4.262 4.320 -0.003 0.000 0.203 145 K C 2.424 179.004 176.600 -0.033 0.000 1.052 145 K CA 1.138 57.396 56.287 -0.049 0.000 0.948 145 K CB -0.141 32.333 32.500 -0.044 0.000 0.728 145 K HN 0.448 nan 8.250 nan 0.000 0.448 146 S N 1.494 117.175 115.700 -0.033 0.000 2.355 146 S HA -0.135 4.333 4.470 -0.003 0.000 0.222 146 S C 1.980 176.574 174.600 -0.010 0.000 1.031 146 S CA 1.447 59.634 58.200 -0.021 0.000 0.993 146 S CB -0.159 63.028 63.200 -0.023 0.000 0.859 146 S HN 0.376 nan 8.310 nan 0.000 0.453 147 I N -1.181 119.383 120.570 -0.010 0.000 3.251 147 I HA 0.403 4.571 4.170 -0.003 0.000 0.277 147 I C 1.325 177.471 176.117 0.049 0.000 1.268 147 I CA 1.161 62.472 61.300 0.019 0.000 1.449 147 I CB -0.066 37.950 38.000 0.027 0.000 1.083 147 I HN 0.421 nan 8.210 nan 0.000 0.464 148 G N 0.513 109.326 108.800 0.022 0.000 2.175 148 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.182 148 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.182 148 G C 0.464 175.397 174.900 0.055 0.000 1.003 148 G CA -0.178 44.945 45.100 0.039 0.000 0.666 148 G HN 0.901 nan 8.290 nan 0.000 0.506 149 A N 0.572 123.385 122.820 -0.011 0.000 2.483 149 A HA 0.635 4.953 4.320 -0.003 0.000 0.238 149 A C 1.054 178.615 177.584 -0.039 0.000 1.070 149 A CA 1.267 53.271 52.037 -0.055 0.000 0.770 149 A CB 0.258 18.962 19.000 -0.493 0.000 1.008 149 A HN 1.811 nan 8.150 nan 0.000 0.497 150 T N 1.130 115.687 114.554 0.006 0.000 2.737 150 T HA 0.494 4.841 4.350 -0.003 0.000 0.296 150 T C 0.075 174.697 174.700 -0.130 0.000 0.922 150 T CA 0.056 62.123 62.100 -0.055 0.000 1.079 150 T CB -0.296 68.570 68.868 -0.003 0.000 0.892 150 T HN 0.582 nan 8.240 nan 0.000 0.514 151 T N 5.109 119.514 114.554 -0.248 0.000 2.885 151 T HA 0.497 4.845 4.350 -0.003 0.000 0.285 151 T C -0.866 173.562 174.700 -0.453 0.000 1.019 151 T CA -0.751 61.212 62.100 -0.229 0.000 1.010 151 T CB 0.998 69.782 68.868 -0.141 0.000 1.022 151 T HN 0.735 nan 8.240 nan 0.000 0.466 152 H N 0.309 119.378 119.070 -0.001 0.000 2.717 152 H HA 0.583 5.137 4.556 -0.003 0.000 0.366 152 H C -1.213 174.116 175.328 0.002 0.000 1.132 152 H CA -0.587 55.471 56.048 0.017 0.000 1.180 152 H CB 1.979 31.760 29.762 0.031 0.000 1.678 152 H HN 0.259 nan 8.280 nan 0.000 0.537 153 V N 1.750 121.731 119.914 0.112 0.000 2.487 153 V HA 0.730 4.848 4.120 -0.003 0.000 0.298 153 V C 0.448 176.579 176.094 0.061 0.000 1.028 153 V CA -0.225 62.110 62.300 0.058 0.000 0.860 153 V CB 1.418 33.258 31.823 0.030 0.000 0.991 153 V HN 1.111 nan 8.190 nan 0.000 0.427 154 G N 3.007 111.830 108.800 0.039 0.000 2.360 154 G HA2 0.384 4.342 3.960 -0.003 0.000 0.276 154 G HA3 0.384 4.342 3.960 -0.003 0.000 0.276 154 G C -1.411 173.490 174.900 0.001 0.000 1.256 154 G CA -0.423 44.693 45.100 0.026 0.000 0.890 154 G HN 0.522 nan 8.290 nan 0.000 0.486 155 V N 0.710 120.615 119.914 -0.015 0.000 2.649 155 V HA 0.628 4.746 4.120 -0.003 0.000 0.292 155 V C 0.401 176.444 176.094 -0.084 0.000 1.055 155 V CA 0.060 62.332 62.300 -0.047 0.000 1.023 155 V CB 1.324 33.117 31.823 -0.050 0.000 0.992 155 V HN 0.794 nan 8.190 nan 0.000 0.480 156 T N 3.255 117.745 114.554 -0.108 0.000 2.863 156 T HA 0.674 5.022 4.350 -0.003 0.000 0.285 156 T C -0.182 174.394 174.700 -0.207 0.000 1.009 156 T CA -0.300 61.717 62.100 -0.137 0.000 0.989 156 T CB 1.699 70.519 68.868 -0.081 0.000 1.004 156 T HN 0.923 nan 8.240 nan 0.000 0.455 157 A N 1.942 124.592 122.820 -0.284 0.000 2.274 157 A HA 0.674 4.992 4.320 -0.003 0.000 0.309 157 A C 0.185 177.718 177.584 -0.085 0.000 1.226 157 A CA -0.487 51.346 52.037 -0.340 0.000 0.853 157 A CB 0.579 19.213 19.000 -0.611 0.000 1.146 157 A HN 0.620 nan 8.150 nan 0.000 0.518 158 S N 1.648 117.307 115.700 -0.068 0.000 2.669 158 S HA 0.552 5.020 4.470 -0.003 0.000 0.315 158 S C -0.297 174.312 174.600 0.015 0.000 1.106 158 S CA -0.331 57.865 58.200 -0.006 0.000 1.107 158 S CB 0.497 63.684 63.200 -0.022 0.000 0.990 158 S HN 1.056 nan 8.310 nan 0.000 0.471 159 S N 3.173 118.882 115.700 0.015 0.000 2.501 159 S HA 0.399 4.867 4.470 -0.003 0.000 0.301 159 S C 0.316 174.891 174.600 -0.041 0.000 1.096 159 S CA -0.583 57.603 58.200 -0.023 0.000 1.063 159 S CB 1.316 64.447 63.200 -0.115 0.000 1.042 159 S HN 0.659 nan 8.310 nan 0.000 0.494 160 D N 1.932 122.310 120.400 -0.037 0.000 2.363 160 D HA 0.112 4.750 4.640 -0.003 0.000 0.220 160 D C 0.765 177.040 176.300 -0.043 0.000 0.994 160 D CA 0.865 54.849 54.000 -0.026 0.000 0.890 160 D CB 0.198 40.996 40.800 -0.002 0.000 0.906 160 D HN 0.725 nan 8.370 nan 0.000 0.530 161 T N -3.902 110.592 114.554 -0.099 0.000 2.916 161 T HA 0.288 4.636 4.350 -0.003 0.000 0.292 161 T C 0.506 175.135 174.700 -0.118 0.000 1.055 161 T CA -0.877 61.177 62.100 -0.076 0.000 1.009 161 T CB 1.287 70.097 68.868 -0.096 0.000 1.118 161 T HN -0.139 nan 8.240 nan 0.000 0.497 162 F N 0.174 119.981 119.950 -0.239 0.000 2.416 162 F HA 0.213 4.738 4.527 -0.004 0.000 0.296 162 F C 0.895 176.348 175.800 -0.579 0.000 1.099 162 F CA 0.670 58.406 58.000 -0.440 0.000 1.427 162 F CB -0.076 38.575 39.000 -0.581 0.000 1.079 162 F HN 0.669 nan 8.300 nan 0.000 0.536 163 Y N 0.507 120.743 120.300 -0.105 0.000 2.435 163 Y HA 0.186 4.734 4.550 -0.004 0.000 0.251 163 Y C -0.488 175.234 175.900 -0.296 0.000 1.077 163 Y CA 0.268 58.265 58.100 -0.170 0.000 1.243 163 Y CB -1.954 36.497 38.460 -0.014 0.000 1.107 163 Y HN -0.235 nan 8.280 nan 0.000 0.496 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 1.484 178.545 177.300 -0.398 0.000 1.150 164 P CA 2.185 65.154 63.100 -0.218 0.000 0.832 164 P CB -0.182 31.442 31.700 -0.128 0.000 0.787 165 G N -0.030 108.434 108.800 -0.560 0.000 2.509 165 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.218 165 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.218 165 G C 1.335 175.869 174.900 -0.611 0.000 1.124 165 G CA 0.255 44.835 45.100 -0.866 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.392 118.984 119.800 -0.706 0.000 2.201 166 Q HA 0.204 4.542 4.340 -0.003 0.000 0.217 166 Q C -0.060 175.602 176.000 -0.564 0.000 0.860 166 Q CA -0.308 54.809 55.803 -1.144 0.000 0.984 166 Q CB 0.429 28.412 28.738 -1.258 0.000 1.095 166 Q HN 0.516 nan 8.270 nan 0.000 0.477 167 E N 1.617 121.620 120.200 -0.328 0.000 2.269 167 E HA -0.238 4.110 4.350 -0.003 0.000 0.223 167 E C -0.820 175.606 176.600 -0.291 0.000 1.244 167 E CA 0.264 56.516 56.400 -0.248 0.000 0.713 167 E CB -0.381 29.326 29.700 0.011 0.000 1.178 167 E HN 0.355 nan 8.360 nan 0.000 0.370 168 R N -0.121 120.187 120.500 -0.319 0.000 2.297 168 R HA 0.216 4.554 4.340 -0.003 0.000 0.308 168 R C 0.358 176.502 176.300 -0.261 0.000 1.029 168 R CA -0.162 55.841 56.100 -0.161 0.000 0.929 168 R CB 0.520 30.800 30.300 -0.033 0.000 1.046 168 R HN 0.180 nan 8.270 nan 0.000 0.461 169 Y N -0.511 119.821 120.300 0.054 0.000 2.462 169 Y HA 0.030 4.578 4.550 -0.003 0.000 0.253 169 Y C 0.704 176.625 175.900 0.035 0.000 1.095 169 Y CA -0.098 58.026 58.100 0.039 0.000 1.283 169 Y CB 0.491 38.966 38.460 0.025 0.000 1.138 169 Y HN 0.509 nan 8.280 nan 0.000 0.522 170 D N 1.694 122.198 120.400 0.173 0.000 2.600 170 D HA 0.096 4.734 4.640 -0.003 0.000 0.226 170 D C -0.028 176.308 176.300 0.060 0.000 1.119 170 D CA 0.299 54.369 54.000 0.116 0.000 1.051 170 D CB -0.244 40.628 40.800 0.120 0.000 1.106 170 D HN 0.267 nan 8.370 nan 0.000 0.491 171 T N -1.582 112.984 114.554 0.020 0.000 2.838 171 T HA 0.153 4.501 4.350 -0.003 0.000 0.292 171 T C 0.925 175.625 174.700 -0.001 0.000 1.113 171 T CA -0.838 61.228 62.100 -0.056 0.000 1.008 171 T CB 0.576 69.388 68.868 -0.093 0.000 1.259 171 T HN 0.069 nan 8.240 nan 0.000 0.520 172 Y N 1.878 122.113 120.300 -0.108 0.000 2.081 172 Y HA -0.164 4.384 4.550 -0.003 0.000 0.280 172 Y C 2.743 178.625 175.900 -0.031 0.000 1.163 172 Y CA 2.912 60.974 58.100 -0.065 0.000 1.135 172 Y CB -0.676 37.740 38.460 -0.075 0.000 0.970 172 Y HN 0.769 nan 8.280 nan 0.000 0.498 173 S N -1.091 114.501 115.700 -0.181 0.000 2.446 173 S HA 0.146 4.614 4.470 -0.003 0.000 0.225 173 S C 1.923 176.462 174.600 -0.102 0.000 1.016 173 S CA 0.655 58.725 58.200 -0.218 0.000 0.943 173 S CB -0.689 62.481 63.200 -0.050 0.000 0.786 173 S HN 1.054 nan 8.310 nan 0.000 0.508 174 G N 2.117 110.900 108.800 -0.028 0.000 2.166 174 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.260 174 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.260 174 G C 0.047 175.047 174.900 0.167 0.000 0.986 174 G CA 0.603 45.742 45.100 0.065 0.000 0.683 174 G HN 1.009 nan 8.290 nan 0.000 0.527 175 R N -1.709 118.854 120.500 0.104 0.000 2.892 175 R HA 0.851 5.189 4.340 -0.003 0.000 0.265 175 R C -1.079 175.254 176.300 0.055 0.000 1.025 175 R CA -1.080 55.113 56.100 0.155 0.000 0.982 175 R CB 2.049 32.411 30.300 0.104 0.000 1.185 175 R HN 0.231 nan 8.270 nan 0.000 0.484 176 V N 1.658 121.628 119.914 0.093 0.000 2.588 176 V HA 0.251 4.369 4.120 -0.003 0.000 0.304 176 V C 0.018 176.184 176.094 0.120 0.000 1.042 176 V CA -1.064 61.250 62.300 0.023 0.000 0.877 176 V CB 1.872 33.627 31.823 -0.113 0.000 0.996 176 V HN 0.659 nan 8.190 nan 0.000 0.425 177 V N 5.678 125.680 119.914 0.146 0.000 3.061 177 V HA 0.032 4.150 4.120 -0.003 0.000 0.306 177 V C 1.879 178.079 176.094 0.177 0.000 1.118 177 V CA 0.619 63.021 62.300 0.170 0.000 1.231 177 V CB 0.835 32.786 31.823 0.214 0.000 0.956 177 V HN 0.964 nan 8.190 nan 0.000 0.499 178 R N 2.767 123.343 120.500 0.126 0.000 2.113 178 R HA -0.250 4.088 4.340 -0.003 0.000 0.244 178 R C 1.972 178.303 176.300 0.052 0.000 1.142 178 R CA 2.709 58.859 56.100 0.085 0.000 0.953 178 R CB -0.674 29.663 30.300 0.063 0.000 0.860 178 R HN 1.002 nan 8.270 nan 0.000 0.438 179 H N -0.947 118.090 119.070 -0.055 0.000 2.390 179 H HA -0.152 4.402 4.556 -0.003 0.000 0.298 179 H C 1.182 176.279 175.328 -0.385 0.000 1.106 179 H CA 2.338 58.233 56.048 -0.254 0.000 1.297 179 H CB -0.192 29.340 29.762 -0.385 0.000 1.375 179 H HN 0.218 nan 8.280 nan 0.000 0.509 180 F N -0.200 119.769 119.950 0.031 0.000 2.695 180 F HA 0.222 4.747 4.527 -0.004 0.000 0.303 180 F C 0.962 176.750 175.800 -0.020 0.000 1.091 180 F CA -0.208 57.788 58.000 -0.007 0.000 1.300 180 F CB 0.321 39.358 39.000 0.063 0.000 1.071 180 F HN -0.161 nan 8.300 nan 0.000 0.578 181 K N 0.632 121.100 120.400 0.114 0.000 2.379 181 K HA 0.249 4.567 4.320 -0.003 0.000 0.284 181 K C 1.144 177.761 176.600 0.029 0.000 1.044 181 K CA 0.801 57.158 56.287 0.116 0.000 0.974 181 K CB 0.525 33.092 32.500 0.111 0.000 0.962 181 K HN 0.371 nan 8.250 nan 0.000 0.474 182 G N 1.975 110.811 108.800 0.061 0.000 2.168 182 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.263 182 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.263 182 G C 0.854 175.695 174.900 -0.099 0.000 0.977 182 G CA 0.987 46.080 45.100 -0.013 0.000 0.659 182 G HN 0.699 nan 8.290 nan 0.000 0.533 183 S N -0.691 114.955 115.700 -0.091 0.000 2.387 183 S HA 0.050 4.518 4.470 -0.003 0.000 0.226 183 S C 2.280 176.708 174.600 -0.287 0.000 1.026 183 S CA 1.613 59.638 58.200 -0.292 0.000 0.972 183 S CB -0.289 62.863 63.200 -0.081 0.000 0.814 183 S HN 0.817 nan 8.310 nan 0.000 0.477 184 M N 2.098 121.751 119.600 0.088 0.000 2.080 184 M HA -0.171 4.306 4.480 -0.003 0.000 0.260 184 M C 2.325 178.662 176.300 0.063 0.000 1.068 184 M CA 2.316 57.752 55.300 0.228 0.000 1.109 184 M CB -0.360 32.416 32.600 0.294 0.000 1.342 184 M HN 0.558 nan 8.290 nan 0.000 0.405 185 E N -0.179 120.021 120.200 -0.000 0.000 2.110 185 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 185 E C 1.838 178.389 176.600 -0.080 0.000 0.988 185 E CA 1.399 57.785 56.400 -0.023 0.000 0.804 185 E CB -0.210 29.478 29.700 -0.021 0.000 0.745 185 E HN 0.600 nan 8.360 nan 0.000 0.458 186 E N 0.086 120.161 120.200 -0.210 0.000 2.051 186 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 186 E C 1.821 178.322 176.600 -0.166 0.000 0.991 186 E CA 1.488 57.717 56.400 -0.284 0.000 0.799 186 E CB -0.321 29.063 29.700 -0.527 0.000 0.748 186 E HN 0.532 nan 8.360 nan 0.000 0.449 187 W N 1.332 122.622 121.300 -0.018 0.000 2.363 187 W HA -0.147 4.511 4.660 -0.003 0.000 0.296 187 W C 2.554 179.034 176.519 -0.066 0.000 1.212 187 W CA 0.111 57.424 57.345 -0.054 0.000 1.260 187 W CB -0.244 29.149 29.460 -0.111 0.000 1.131 187 W HN 0.161 nan 8.180 nan 0.000 0.530 188 Q N 0.442 120.322 119.800 0.133 0.000 2.030 188 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 188 Q C 2.507 178.541 176.000 0.057 0.000 0.986 188 Q CA 1.952 57.794 55.803 0.065 0.000 0.843 188 Q CB -0.594 28.167 28.738 0.038 0.000 0.904 188 Q HN 0.337 nan 8.270 nan 0.000 0.420 189 A N 0.300 123.143 122.820 0.039 0.000 2.019 189 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 189 A C 1.837 179.450 177.584 0.048 0.000 1.164 189 A CA 1.159 53.213 52.037 0.028 0.000 0.644 189 A CB -0.353 18.647 19.000 0.000 0.000 0.805 189 A HN 0.332 nan 8.150 nan 0.000 0.449 190 M N -1.266 118.384 119.600 0.084 0.000 2.618 190 M HA 0.143 4.621 4.480 -0.003 0.000 0.240 190 M C 1.346 177.697 176.300 0.085 0.000 1.123 190 M CA 0.802 56.164 55.300 0.104 0.000 1.060 190 M CB 0.180 32.895 32.600 0.191 0.000 1.535 190 M HN 0.626 nan 8.290 nan 0.000 0.507 191 G N 0.358 109.202 108.800 0.072 0.000 2.157 191 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.248 191 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.248 191 G C 0.088 175.010 174.900 0.037 0.000 0.979 191 G CA -0.162 44.973 45.100 0.057 0.000 0.650 191 G HN 0.303 nan 8.290 nan 0.000 0.529 192 V N 1.962 121.896 119.914 0.033 0.000 2.540 192 V HA 0.167 4.285 4.120 -0.003 0.000 0.297 192 V C 1.887 177.934 176.094 -0.078 0.000 1.024 192 V CA 1.164 63.441 62.300 -0.038 0.000 1.105 192 V CB 1.135 32.919 31.823 -0.065 0.000 0.938 192 V HN 0.414 nan 8.190 nan 0.000 0.482 193 M N 3.402 122.943 119.600 -0.098 0.000 2.236 193 M HA 0.067 4.545 4.480 -0.003 0.000 0.266 193 M C 0.641 176.842 176.300 -0.166 0.000 1.070 193 M CA 1.092 56.319 55.300 -0.123 0.000 1.137 193 M CB -0.018 32.528 32.600 -0.090 0.000 1.378 193 M HN 0.960 nan 8.290 nan 0.000 0.426 194 N N -1.840 116.743 118.700 -0.195 0.000 3.127 194 N HA 0.133 4.871 4.740 -0.003 0.000 0.239 194 N C -2.030 173.338 175.510 -0.236 0.000 1.407 194 N CA -0.667 52.274 53.050 -0.181 0.000 0.891 194 N CB 0.999 39.430 38.487 -0.092 0.000 1.447 194 N HN -0.114 nan 8.380 nan 0.000 0.507 195 Y N -0.006 120.246 120.300 -0.081 0.000 2.360 195 Y HA 0.492 5.040 4.550 -0.004 0.000 0.337 195 Y C 0.404 176.253 175.900 -0.085 0.000 1.039 195 Y CA -0.108 57.931 58.100 -0.100 0.000 1.109 195 Y CB 1.489 39.873 38.460 -0.126 0.000 1.201 195 Y HN 0.802 nan 8.280 nan 0.000 0.458 196 E N 0.078 120.342 120.200 0.107 0.000 2.368 196 E HA 0.504 4.852 4.350 -0.003 0.000 0.257 196 E C -0.838 175.784 176.600 0.036 0.000 1.022 196 E CA -0.680 55.754 56.400 0.056 0.000 0.886 196 E CB 1.094 30.816 29.700 0.037 0.000 1.740 196 E HN 0.440 nan 8.360 nan 0.000 0.456 197 M N -0.775 118.841 119.600 0.025 0.000 2.296 197 M HA 0.294 4.772 4.480 -0.003 0.000 0.291 197 M C 0.289 176.592 176.300 0.005 0.000 1.013 197 M CA 0.335 55.643 55.300 0.013 0.000 1.089 197 M CB 0.594 33.207 32.600 0.022 0.000 1.677 197 M HN 0.492 nan 8.290 nan 0.000 0.584 198 E N -0.280 119.922 120.200 0.004 0.000 2.485 198 E HA 0.058 4.406 4.350 -0.003 0.000 0.213 198 E C 1.867 178.458 176.600 -0.016 0.000 0.923 198 E CA 0.629 57.026 56.400 -0.005 0.000 1.054 198 E CB 0.257 29.957 29.700 -0.000 0.000 1.077 198 E HN 0.328 nan 8.360 nan 0.000 0.509 199 S N 0.807 116.500 115.700 -0.012 0.000 2.382 199 S HA -0.119 4.349 4.470 -0.003 0.000 0.228 199 S C 2.223 176.810 174.600 -0.022 0.000 1.027 199 S CA 0.935 59.124 58.200 -0.018 0.000 0.991 199 S CB -0.298 62.893 63.200 -0.014 0.000 0.823 199 S HN 0.235 nan 8.310 nan 0.000 0.469 200 A N 1.834 124.645 122.820 -0.016 0.000 1.902 200 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 200 A C 2.447 180.026 177.584 -0.009 0.000 1.181 200 A CA 2.143 54.178 52.037 -0.004 0.000 0.623 200 A CB -1.676 17.328 19.000 0.006 0.000 0.818 200 A HN 0.572 nan 8.150 nan 0.000 0.443 201 T N -0.046 114.493 114.554 -0.024 0.000 2.737 201 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 201 T C 1.870 176.483 174.700 -0.144 0.000 1.038 201 T CA 1.516 63.585 62.100 -0.052 0.000 1.144 201 T CB -0.362 68.484 68.868 -0.037 0.000 0.866 201 T HN 0.352 nan 8.240 nan 0.000 0.434 202 L N 0.941 122.086 121.223 -0.129 0.000 2.027 202 L HA 0.087 4.425 4.340 -0.003 0.000 0.206 202 L C 2.144 178.918 176.870 -0.160 0.000 1.074 202 L CA 1.631 56.362 54.840 -0.182 0.000 0.745 202 L CB -0.667 41.322 42.059 -0.116 0.000 0.898 202 L HN 0.224 nan 8.230 nan 0.000 0.433 203 L N -1.188 119.989 121.223 -0.076 0.000 2.093 203 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 203 L C 2.355 179.221 176.870 -0.006 0.000 1.085 203 L CA 1.563 56.389 54.840 -0.025 0.000 0.755 203 L CB -1.117 40.947 42.059 0.010 0.000 0.904 203 L HN 0.287 nan 8.230 nan 0.000 0.435 204 T N 0.582 115.127 114.554 -0.016 0.000 2.737 204 T HA -0.200 4.148 4.350 -0.003 0.000 0.265 204 T C 1.880 176.487 174.700 -0.155 0.000 1.038 204 T CA 1.859 63.964 62.100 0.008 0.000 1.144 204 T CB -0.212 68.678 68.868 0.037 0.000 0.866 204 T HN 0.430 nan 8.240 nan 0.000 0.434 205 M N 0.257 119.650 119.600 -0.345 0.000 2.213 205 M HA -0.036 4.442 4.480 -0.003 0.000 0.263 205 M C 2.239 178.285 176.300 -0.423 0.000 1.062 205 M CA 1.577 56.465 55.300 -0.687 0.000 1.105 205 M CB -1.021 30.740 32.600 -1.399 0.000 1.385 205 M HN 0.185 nan 8.290 nan 0.000 0.417 206 C N 1.285 120.413 119.300 -0.287 0.000 2.500 206 C HA 0.167 4.625 4.460 -0.003 0.000 0.279 206 C C 3.278 178.249 174.990 -0.030 0.000 1.288 206 C CA 0.953 59.879 59.018 -0.153 0.000 1.710 206 C CB -1.172 26.505 27.740 -0.105 0.000 2.052 206 C HN 0.769 nan 8.230 nan 0.000 0.488 207 A N 1.097 123.935 122.820 0.029 0.000 2.019 207 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 207 A C 2.149 179.838 177.584 0.176 0.000 1.164 207 A CA 2.082 54.213 52.037 0.156 0.000 0.644 207 A CB -0.618 18.554 19.000 0.287 0.000 0.805 207 A HN 0.707 nan 8.150 nan 0.000 0.449 208 S N -1.633 114.050 115.700 -0.029 0.000 2.575 208 S HA 0.134 4.602 4.470 -0.003 0.000 0.215 208 S C 0.944 175.506 174.600 -0.063 0.000 0.966 208 S CA 0.354 58.449 58.200 -0.175 0.000 0.911 208 S CB 0.021 62.891 63.200 -0.550 0.000 0.780 208 S HN 0.652 nan 8.310 nan 0.000 0.514 209 Q N 0.156 119.940 119.800 -0.026 0.000 2.086 209 Q HA 0.351 4.689 4.340 -0.003 0.000 0.220 209 Q C 0.744 176.762 176.000 0.031 0.000 0.792 209 Q CA 0.063 55.867 55.803 0.001 0.000 1.062 209 Q CB 1.056 29.782 28.738 -0.021 0.000 1.198 209 Q HN 0.624 nan 8.270 nan 0.000 0.466 210 G N 1.443 110.272 108.800 0.049 0.000 2.153 210 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.252 210 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.252 210 G C -0.075 174.868 174.900 0.072 0.000 0.994 210 G CA 0.163 45.300 45.100 0.062 0.000 0.698 210 G HN 0.248 nan 8.290 nan 0.000 0.521 211 L N -0.107 121.163 121.223 0.079 0.000 2.322 211 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 211 L C 1.049 177.998 176.870 0.131 0.000 1.036 211 L CA -1.057 53.862 54.840 0.132 0.000 0.807 211 L CB 1.167 43.343 42.059 0.195 0.000 1.226 211 L HN 0.045 nan 8.230 nan 0.000 0.433 212 R N 2.060 122.648 120.500 0.146 0.000 2.265 212 R HA 0.698 5.036 4.340 -0.003 0.000 0.314 212 R C -0.611 175.785 176.300 0.161 0.000 1.053 212 R CA -0.416 55.756 56.100 0.120 0.000 0.931 212 R CB 1.253 31.600 30.300 0.077 0.000 1.024 212 R HN 0.714 nan 8.270 nan 0.000 0.457 213 A N 1.763 124.654 122.820 0.117 0.000 2.393 213 A HA 0.764 5.082 4.320 -0.003 0.000 0.306 213 A C -0.522 177.101 177.584 0.066 0.000 1.050 213 A CA -0.643 51.462 52.037 0.114 0.000 0.724 213 A CB 2.060 21.101 19.000 0.069 0.000 1.248 213 A HN 0.763 nan 8.150 nan 0.000 0.424 214 G N -0.028 108.808 108.800 0.059 0.000 2.533 214 G HA2 0.686 4.644 3.960 -0.003 0.000 0.304 214 G HA3 0.686 4.644 3.960 -0.003 0.000 0.304 214 G C -1.123 173.791 174.900 0.024 0.000 1.263 214 G CA -0.592 44.524 45.100 0.026 0.000 0.964 214 G HN 1.075 nan 8.290 nan 0.000 0.479 215 M N 1.623 121.228 119.600 0.008 0.000 2.238 215 M HA 0.669 5.147 4.480 -0.003 0.000 0.278 215 M C -1.899 174.398 176.300 -0.004 0.000 1.040 215 M CA -0.805 54.498 55.300 0.005 0.000 0.969 215 M CB 1.863 34.465 32.600 0.003 0.000 1.694 215 M HN 0.754 nan 8.290 nan 0.000 0.472 216 V N 4.018 123.929 119.914 -0.004 0.000 2.925 216 V HA 1.055 5.173 4.120 -0.003 0.000 0.311 216 V C -1.737 174.354 176.094 -0.006 0.000 1.104 216 V CA 0.205 62.498 62.300 -0.011 0.000 0.954 216 V CB 2.016 33.825 31.823 -0.023 0.000 1.022 216 V HN 1.272 nan 8.190 nan 0.000 0.427 217 A N 3.607 126.423 122.820 -0.005 0.000 2.549 217 A HA 0.888 5.205 4.320 -0.003 0.000 0.297 217 A C -0.267 177.320 177.584 0.006 0.000 1.061 217 A CA -0.150 51.889 52.037 0.003 0.000 0.690 217 A CB 1.827 20.831 19.000 0.008 0.000 1.287 217 A HN 1.659 nan 8.150 nan 0.000 0.402 218 G N 0.258 109.067 108.800 0.015 0.000 2.325 218 G HA2 0.519 4.477 3.960 -0.003 0.000 0.298 218 G HA3 0.519 4.477 3.960 -0.003 0.000 0.298 218 G C -0.382 174.537 174.900 0.032 0.000 1.134 218 G CA -0.299 44.819 45.100 0.029 0.000 0.876 218 G HN 0.922 nan 8.290 nan 0.000 0.452 219 V N 4.064 123.998 119.914 0.035 0.000 2.470 219 V HA 0.091 4.209 4.120 -0.003 0.000 0.276 219 V C 1.364 177.478 176.094 0.032 0.000 1.040 219 V CA 0.170 62.485 62.300 0.026 0.000 1.008 219 V CB 0.641 32.472 31.823 0.014 0.000 0.990 219 V HN 0.779 nan 8.190 nan 0.000 0.477 220 I N 3.180 123.770 120.570 0.033 0.000 4.181 220 I HA 0.487 4.655 4.170 -0.003 0.000 0.331 220 I C 0.288 176.426 176.117 0.036 0.000 1.312 220 I CA 0.328 61.649 61.300 0.036 0.000 1.146 220 I CB 1.029 39.053 38.000 0.040 0.000 1.074 220 I HN 0.424 nan 8.210 nan 0.000 0.402 221 V N 1.521 121.454 119.914 0.032 0.000 3.049 221 V HA 0.481 4.599 4.120 -0.003 0.000 0.309 221 V C -1.643 174.457 176.094 0.011 0.000 1.148 221 V CA -0.594 61.722 62.300 0.027 0.000 0.990 221 V CB 2.396 34.242 31.823 0.039 0.000 1.039 221 V HN 0.343 nan 8.190 nan 0.000 0.430 222 N N 4.384 123.089 118.700 0.007 0.000 2.417 222 N HA 0.403 5.141 4.740 -0.003 0.000 0.274 222 N C 0.392 175.908 175.510 0.009 0.000 0.987 222 N CA -0.576 52.470 53.050 -0.006 0.000 0.912 222 N CB 1.761 40.237 38.487 -0.018 0.000 1.177 222 N HN 0.593 nan 8.380 nan 0.000 0.490 223 R N 1.056 121.566 120.500 0.015 0.000 2.299 223 R HA 0.001 4.338 4.340 -0.003 0.000 0.197 223 R C 1.424 177.749 176.300 0.042 0.000 0.971 223 R CA 0.621 56.745 56.100 0.039 0.000 1.030 223 R CB -0.574 29.772 30.300 0.076 0.000 0.932 223 R HN 0.690 nan 8.270 nan 0.000 0.477 224 T N -2.064 112.505 114.554 0.025 0.000 3.085 224 T HA 0.014 4.362 4.350 -0.003 0.000 0.263 224 T C 1.536 176.251 174.700 0.025 0.000 1.127 224 T CA 0.602 62.717 62.100 0.026 0.000 1.103 224 T CB 0.268 69.145 68.868 0.014 0.000 0.921 224 T HN 0.009 nan 8.240 nan 0.000 0.510 225 Q N 0.361 120.175 119.800 0.024 0.000 2.499 225 Q HA 0.363 4.701 4.340 -0.003 0.000 0.213 225 Q C 0.532 176.551 176.000 0.032 0.000 0.929 225 Q CA 0.745 56.563 55.803 0.024 0.000 0.904 225 Q CB 0.511 29.261 28.738 0.019 0.000 1.052 225 Q HN 0.617 nan 8.270 nan 0.000 0.589 226 Q N -0.940 118.881 119.800 0.035 0.000 2.501 226 Q HA 0.276 4.614 4.340 -0.003 0.000 0.288 226 Q C 0.153 176.181 176.000 0.046 0.000 1.051 226 Q CA -0.281 55.548 55.803 0.044 0.000 0.788 226 Q CB 2.103 30.866 28.738 0.043 0.000 1.469 226 Q HN -0.005 nan 8.270 nan 0.000 0.416 227 E N 0.109 120.344 120.200 0.058 0.000 2.127 227 E HA 0.072 4.420 4.350 -0.003 0.000 0.191 227 E C -0.174 176.463 176.600 0.062 0.000 0.964 227 E CA 0.598 57.027 56.400 0.048 0.000 0.832 227 E CB 0.502 30.250 29.700 0.078 0.000 0.790 227 E HN 0.302 nan 8.360 nan 0.000 0.465 228 I N 1.862 122.490 120.570 0.097 0.000 2.377 228 I HA 0.191 4.359 4.170 -0.003 0.000 0.293 228 I C -2.392 173.780 176.117 0.091 0.000 0.987 228 I CA -2.724 58.653 61.300 0.128 0.000 1.185 228 I CB 1.315 39.402 38.000 0.145 0.000 1.341 228 I HN -0.200 nan 8.210 nan 0.000 0.455 229 P HA 0.094 nan 4.420 nan 0.000 0.269 229 P C -1.017 176.313 177.300 0.051 0.000 1.209 229 P CA -0.218 62.921 63.100 0.066 0.000 0.776 229 P CB 0.295 32.036 31.700 0.069 0.000 0.876 230 N N 1.047 119.770 118.700 0.038 0.000 2.518 230 N HA 0.147 4.885 4.740 -0.003 0.000 0.266 230 N C 1.242 176.766 175.510 0.024 0.000 1.196 230 N CA -0.079 52.988 53.050 0.029 0.000 0.947 230 N CB 0.460 38.961 38.487 0.024 0.000 1.098 230 N HN 0.357 nan 8.380 nan 0.000 0.450 231 A N 2.323 125.155 122.820 0.019 0.000 1.929 231 A HA -0.135 4.182 4.320 -0.003 0.000 0.216 231 A C 1.538 179.127 177.584 0.008 0.000 1.176 231 A CA 0.929 52.974 52.037 0.012 0.000 0.628 231 A CB -0.320 18.685 19.000 0.009 0.000 0.816 231 A HN 0.769 nan 8.150 nan 0.000 0.444 232 E N -0.715 119.490 120.200 0.008 0.000 2.472 232 E HA -0.109 4.239 4.350 -0.003 0.000 0.200 232 E C 1.256 177.858 176.600 0.004 0.000 1.046 232 E CA 1.389 57.791 56.400 0.004 0.000 0.871 232 E CB -0.623 29.080 29.700 0.004 0.000 0.806 232 E HN 0.411 nan 8.360 nan 0.000 0.533 233 T N -0.229 114.330 114.554 0.008 0.000 3.001 233 T HA 0.227 4.575 4.350 -0.003 0.000 0.251 233 T C 1.593 176.300 174.700 0.011 0.000 1.040 233 T CA -0.169 61.937 62.100 0.009 0.000 0.985 233 T CB 0.000 68.877 68.868 0.015 0.000 1.011 233 T HN 0.059 nan 8.240 nan 0.000 0.509 234 M N 0.032 119.638 119.600 0.011 0.000 2.288 234 M HA 0.145 4.623 4.480 -0.003 0.000 0.266 234 M C 2.206 178.510 176.300 0.007 0.000 1.072 234 M CA 1.194 56.501 55.300 0.012 0.000 1.132 234 M CB -0.076 32.530 32.600 0.010 0.000 1.386 234 M HN 0.009 nan 8.290 nan 0.000 0.432 235 K N 0.961 121.361 120.400 -0.000 0.000 2.025 235 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 235 K C 2.070 178.667 176.600 -0.006 0.000 1.049 235 K CA 1.564 57.847 56.287 -0.006 0.000 0.933 235 K CB -0.071 32.423 32.500 -0.011 0.000 0.714 235 K HN 0.461 nan 8.250 nan 0.000 0.438 236 Q N -0.960 118.834 119.800 -0.010 0.000 2.230 236 Q HA -0.036 4.302 4.340 -0.003 0.000 0.202 236 Q C 1.450 177.450 176.000 -0.000 0.000 0.963 236 Q CA 1.513 57.303 55.803 -0.023 0.000 0.866 236 Q CB -0.131 28.580 28.738 -0.045 0.000 0.931 236 Q HN 0.026 nan 8.270 nan 0.000 0.452 237 T N 1.333 115.902 114.554 0.026 0.000 2.857 237 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 237 T C 1.574 176.320 174.700 0.078 0.000 1.048 237 T CA 1.345 63.488 62.100 0.070 0.000 1.139 237 T CB -0.100 68.802 68.868 0.056 0.000 0.874 237 T HN 0.488 nan 8.240 nan 0.000 0.455 238 E N 0.728 120.953 120.200 0.041 0.000 2.150 238 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 238 E C 2.150 178.769 176.600 0.032 0.000 0.985 238 E CA 0.886 57.302 56.400 0.028 0.000 0.814 238 E CB -0.019 29.686 29.700 0.008 0.000 0.752 238 E HN 0.302 nan 8.360 nan 0.000 0.466 239 S N -0.271 115.449 115.700 0.034 0.000 2.371 239 S HA -0.126 4.342 4.470 -0.003 0.000 0.224 239 S C 1.645 176.298 174.600 0.088 0.000 1.029 239 S CA 0.761 58.980 58.200 0.031 0.000 0.978 239 S CB -0.356 62.846 63.200 0.003 0.000 0.833 239 S HN 0.408 nan 8.310 nan 0.000 0.466 240 H N 2.002 121.064 119.070 -0.013 0.000 2.289 240 H HA -0.013 4.541 4.556 -0.003 0.000 0.296 240 H C 2.237 177.558 175.328 -0.012 0.000 1.091 240 H CA 1.679 57.721 56.048 -0.011 0.000 1.274 240 H CB -0.766 28.993 29.762 -0.005 0.000 1.364 240 H HN 0.351 nan 8.280 nan 0.000 0.490 241 A N -0.240 122.627 122.820 0.079 0.000 1.898 241 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 241 A C 2.895 180.476 177.584 -0.005 0.000 1.181 241 A CA 1.577 53.611 52.037 -0.004 0.000 0.620 241 A CB -0.877 18.127 19.000 0.006 0.000 0.819 241 A HN 0.287 nan 8.150 nan 0.000 0.442 242 V N -0.033 119.886 119.914 0.009 0.000 2.332 242 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 242 V C 2.526 178.617 176.094 -0.006 0.000 1.055 242 V CA 2.474 64.771 62.300 -0.005 0.000 1.038 242 V CB -0.603 31.212 31.823 -0.013 0.000 0.651 242 V HN 0.606 nan 8.190 nan 0.000 0.450 243 K N -0.340 120.067 120.400 0.012 0.000 2.097 243 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 243 K C 1.932 178.528 176.600 -0.006 0.000 1.049 243 K CA 1.409 57.703 56.287 0.012 0.000 0.933 243 K CB -0.208 32.321 32.500 0.048 0.000 0.717 243 K HN 0.425 nan 8.250 nan 0.000 0.442 244 I N -0.457 120.100 120.570 -0.022 0.000 2.286 244 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 244 I C 2.132 178.227 176.117 -0.038 0.000 1.104 244 I CA 0.686 61.958 61.300 -0.047 0.000 1.397 244 I CB -0.111 37.835 38.000 -0.089 0.000 1.072 244 I HN 0.009 nan 8.210 nan 0.000 0.417 245 V N 0.311 120.207 119.914 -0.030 0.000 2.515 245 V HA -0.178 3.940 4.120 -0.003 0.000 0.250 245 V C 2.350 178.430 176.094 -0.023 0.000 1.058 245 V CA 1.493 63.778 62.300 -0.025 0.000 1.064 245 V CB 0.212 32.026 31.823 -0.016 0.000 0.675 245 V HN 0.201 nan 8.190 nan 0.000 0.461 246 V N 0.169 120.071 119.914 -0.021 0.000 2.358 246 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 246 V C 2.534 178.615 176.094 -0.021 0.000 1.047 246 V CA 2.241 64.529 62.300 -0.020 0.000 1.035 246 V CB -0.634 31.177 31.823 -0.020 0.000 0.658 246 V HN 0.675 nan 8.190 nan 0.000 0.452 247 E N 0.900 121.087 120.200 -0.022 0.000 2.150 247 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 247 E C 2.060 178.643 176.600 -0.029 0.000 0.985 247 E CA 1.592 57.978 56.400 -0.023 0.000 0.814 247 E CB -0.408 29.278 29.700 -0.023 0.000 0.752 247 E HN 0.511 nan 8.360 nan 0.000 0.466 248 A N 0.737 123.537 122.820 -0.033 0.000 1.898 248 A HA 0.057 4.375 4.320 -0.003 0.000 0.216 248 A C 2.445 180.008 177.584 -0.035 0.000 1.181 248 A CA 1.776 53.789 52.037 -0.039 0.000 0.620 248 A CB -0.951 18.024 19.000 -0.041 0.000 0.819 248 A HN 0.376 nan 8.150 nan 0.000 0.442 249 A N -0.172 122.630 122.820 -0.030 0.000 1.908 249 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 249 A C 2.180 179.748 177.584 -0.028 0.000 1.181 249 A CA 1.993 54.013 52.037 -0.030 0.000 0.627 249 A CB -0.474 18.510 19.000 -0.026 0.000 0.818 249 A HN 0.498 nan 8.150 nan 0.000 0.445 250 R N -0.328 120.157 120.500 -0.024 0.000 2.103 250 R HA -0.119 4.219 4.340 -0.003 0.000 0.242 250 R C 2.188 178.474 176.300 -0.023 0.000 1.142 250 R CA 1.949 58.036 56.100 -0.021 0.000 0.960 250 R CB -0.256 30.033 30.300 -0.019 0.000 0.858 250 R HN 0.533 nan 8.270 nan 0.000 0.439 251 R N -0.525 119.959 120.500 -0.028 0.000 2.280 251 R HA 0.036 4.374 4.340 -0.003 0.000 0.207 251 R C 1.411 177.692 176.300 -0.031 0.000 1.043 251 R CA 0.664 56.746 56.100 -0.030 0.000 1.006 251 R CB 0.116 30.393 30.300 -0.038 0.000 0.885 251 R HN 0.255 nan 8.270 nan 0.000 0.467 252 L N 0.067 121.271 121.223 -0.032 0.000 2.616 252 L HA 0.201 4.539 4.340 -0.003 0.000 0.229 252 L C 0.446 177.299 176.870 -0.027 0.000 1.110 252 L CA -0.196 54.626 54.840 -0.031 0.000 0.884 252 L CB 0.204 42.242 42.059 -0.035 0.000 1.115 252 L HN 0.049 nan 8.230 nan 0.000 0.481 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502