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 2g76_1_B DATA FIRST_RESID 6 DATA SEQUENCE RKVLISDSLD PCCRKILQDG GLQVVEKQNL SKEELIAELQ DCEGLIVRSA DATA SEQUENCE TKVTADVINA AEKLQVVGRA GTGVDNVDLE AATRKGILVM NTPNGNSLSA DATA SEQUENCE AELTCGMIMC LARQIPQATA SMKDGKWERK KFMGTELNGK TLGILGLGRI DATA SEQUENCE GREVATRMQS FGMKTIGYDP IISPEVSASF GVQQLPLEEI WPLCDFITVH DATA SEQUENCE TPLLPSTTGL LNDNTFAQCK KGVRVVNCAR GGIVDEGALL RALQSGQCAG DATA SEQUENCE AALDVFTEEP PRDRALVDHE NVISCPHLGA STKEAQSRCG EEIAVQFVDM DATA SEQUENCE V 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.328 176.300 0.047 0.000 0.893 6 R CA 0.000 56.120 56.100 0.033 0.000 0.921 6 R CB 0.000 30.317 30.300 0.028 0.000 0.687 7 K N 1.108 121.536 120.400 0.048 0.000 2.323 7 K HA 0.702 5.024 4.320 0.004 0.000 0.259 7 K C -1.357 175.284 176.600 0.068 0.000 0.947 7 K CA -0.548 55.767 56.287 0.048 0.000 0.819 7 K CB 2.103 34.621 32.500 0.031 0.000 1.109 7 K HN 0.450 nan 8.250 nan 0.000 0.429 8 V N 5.176 125.131 119.914 0.068 0.000 2.459 8 V HA 0.366 4.488 4.120 0.004 0.000 0.295 8 V C -0.755 175.353 176.094 0.023 0.000 1.029 8 V CA -1.049 61.296 62.300 0.076 0.000 0.874 8 V CB 1.390 33.252 31.823 0.063 0.000 0.985 8 V HN 0.713 nan 8.190 nan 0.000 0.438 9 L N 6.450 127.687 121.223 0.024 0.000 2.282 9 L HA 0.629 4.971 4.340 0.004 0.000 0.288 9 L C -0.517 176.339 176.870 -0.024 0.000 1.033 9 L CA 0.242 55.082 54.840 0.001 0.000 0.807 9 L CB 1.019 43.084 42.059 0.011 0.000 1.209 9 L HN 0.553 nan 8.230 nan 0.000 0.423 10 I N 4.809 125.354 120.570 -0.041 0.000 2.297 10 I HA 0.214 4.387 4.170 0.004 0.000 0.291 10 I C 0.942 177.039 176.117 -0.034 0.000 1.033 10 I CA 0.080 61.346 61.300 -0.056 0.000 1.253 10 I CB 1.367 39.324 38.000 -0.072 0.000 1.396 10 I HN 0.870 nan 8.210 nan 0.000 0.476 11 S N 2.707 118.391 115.700 -0.027 0.000 2.535 11 S HA 0.229 4.701 4.470 0.004 0.000 0.214 11 S C 0.351 174.939 174.600 -0.019 0.000 0.980 11 S CA -0.273 57.917 58.200 -0.017 0.000 0.907 11 S CB 0.097 63.292 63.200 -0.008 0.000 0.790 11 S HN 0.502 nan 8.310 nan 0.000 0.510 12 D N 1.009 121.393 120.400 -0.026 0.000 2.497 12 D HA 0.381 5.023 4.640 0.004 0.000 0.243 12 D C -1.106 175.176 176.300 -0.030 0.000 1.039 12 D CA -0.538 53.446 54.000 -0.026 0.000 1.052 12 D CB 1.794 42.577 40.800 -0.029 0.000 1.344 12 D HN 0.049 nan 8.370 nan 0.000 0.553 13 S N 0.331 116.015 115.700 -0.027 0.000 2.430 13 S HA 0.373 4.846 4.470 0.004 0.000 0.282 13 S C -0.238 174.343 174.600 -0.030 0.000 1.186 13 S CA -0.347 57.838 58.200 -0.026 0.000 1.060 13 S CB -0.473 62.716 63.200 -0.020 0.000 0.966 13 S HN 0.155 nan 8.310 nan 0.000 0.501 14 L N 2.861 124.063 121.223 -0.035 0.000 2.301 14 L HA 0.511 4.853 4.340 0.004 0.000 0.264 14 L C 0.439 177.289 176.870 -0.033 0.000 1.016 14 L CA -1.145 53.671 54.840 -0.039 0.000 0.821 14 L CB 1.177 43.203 42.059 -0.054 0.000 1.346 14 L HN 0.502 nan 8.230 nan 0.000 0.429 15 D N 1.617 121.999 120.400 -0.031 0.000 2.488 15 D HA -0.003 4.640 4.640 0.004 0.000 0.238 15 D C -1.785 174.497 176.300 -0.030 0.000 1.138 15 D CA -0.904 53.081 54.000 -0.026 0.000 0.873 15 D CB 1.776 42.562 40.800 -0.023 0.000 1.183 15 D HN 0.232 nan 8.370 nan 0.000 0.458 16 P HA -0.053 nan 4.420 nan 0.000 0.228 16 P C 1.337 178.621 177.300 -0.027 0.000 1.151 16 P CA 0.339 63.424 63.100 -0.026 0.000 0.770 16 P CB 0.114 31.803 31.700 -0.019 0.000 0.786 17 C N -1.938 117.346 119.300 -0.026 0.000 2.456 17 C HA -0.070 4.393 4.460 0.004 0.000 0.279 17 C C 2.846 177.815 174.990 -0.034 0.000 1.427 17 C CA 0.363 59.366 59.018 -0.025 0.000 1.778 17 C CB -1.902 25.826 27.740 -0.019 0.000 1.842 17 C HN 0.366 nan 8.230 nan 0.000 0.531 18 C N 0.944 120.215 119.300 -0.048 0.000 2.413 18 C HA -0.133 4.329 4.460 0.004 0.000 0.278 18 C C 2.935 177.881 174.990 -0.073 0.000 1.224 18 C CA 1.946 60.921 59.018 -0.073 0.000 1.732 18 C CB -1.357 26.326 27.740 -0.095 0.000 2.050 18 C HN 0.698 nan 8.230 nan 0.000 0.463 19 R N 1.143 121.605 120.500 -0.064 0.000 2.113 19 R HA -0.141 4.202 4.340 0.004 0.000 0.244 19 R C 2.400 178.680 176.300 -0.034 0.000 1.142 19 R CA 2.670 58.739 56.100 -0.051 0.000 0.953 19 R CB -0.609 29.667 30.300 -0.040 0.000 0.860 19 R HN 0.493 nan 8.270 nan 0.000 0.438 20 K N -0.121 120.262 120.400 -0.028 0.000 2.026 20 K HA -0.017 4.305 4.320 0.004 0.000 0.208 20 K C 2.172 178.764 176.600 -0.013 0.000 1.048 20 K CA 1.674 57.951 56.287 -0.017 0.000 0.929 20 K CB -0.634 31.857 32.500 -0.014 0.000 0.713 20 K HN 0.386 nan 8.250 nan 0.000 0.439 21 I N 0.480 121.040 120.570 -0.016 0.000 2.226 21 I HA -0.222 3.950 4.170 0.004 0.000 0.245 21 I C 2.238 178.355 176.117 0.000 0.000 1.100 21 I CA 1.268 62.564 61.300 -0.007 0.000 1.374 21 I CB -0.311 37.684 38.000 -0.009 0.000 1.057 21 I HN 0.122 nan 8.210 nan 0.000 0.413 22 L N -0.111 121.105 121.223 -0.012 0.000 2.017 22 L HA -0.261 4.082 4.340 0.004 0.000 0.208 22 L C 2.635 179.513 176.870 0.013 0.000 1.073 22 L CA 1.592 56.433 54.840 0.003 0.000 0.745 22 L CB -0.638 41.404 42.059 -0.028 0.000 0.894 22 L HN 0.301 nan 8.230 nan 0.000 0.432 23 Q N -0.319 119.482 119.800 0.002 0.000 2.079 23 Q HA -0.206 4.137 4.340 0.004 0.000 0.200 23 Q C 1.819 177.824 176.000 0.008 0.000 0.974 23 Q CA 1.459 57.265 55.803 0.005 0.000 0.840 23 Q CB -0.117 28.620 28.738 -0.001 0.000 0.898 23 Q HN 0.406 nan 8.270 nan 0.000 0.430 24 D N -0.033 120.370 120.400 0.006 0.000 2.190 24 D HA -0.127 4.515 4.640 0.004 0.000 0.200 24 D C 1.607 177.915 176.300 0.013 0.000 0.992 24 D CA 1.371 55.376 54.000 0.008 0.000 0.854 24 D CB -0.360 40.443 40.800 0.006 0.000 0.936 24 D HN 0.396 nan 8.370 nan 0.000 0.462 25 G N -1.481 107.331 108.800 0.019 0.000 2.985 25 G HA2 0.304 4.267 3.960 0.004 0.000 0.209 25 G HA3 0.304 4.267 3.960 0.004 0.000 0.209 25 G C 1.101 176.016 174.900 0.026 0.000 1.165 25 G CA 0.376 45.491 45.100 0.026 0.000 0.776 25 G HN 0.441 nan 8.290 nan 0.000 0.541 26 G N -0.931 107.882 108.800 0.021 0.000 2.131 26 G HA2 -0.183 3.779 3.960 0.004 0.000 0.223 26 G HA3 -0.183 3.779 3.960 0.004 0.000 0.223 26 G C -0.069 174.845 174.900 0.023 0.000 0.990 26 G CA -0.110 45.002 45.100 0.019 0.000 0.671 26 G HN 0.321 nan 8.290 nan 0.000 0.521 27 L N 0.578 121.819 121.223 0.029 0.000 2.322 27 L HA 0.558 4.900 4.340 0.004 0.000 0.279 27 L C 0.753 177.637 176.870 0.024 0.000 1.036 27 L CA -0.688 54.173 54.840 0.036 0.000 0.807 27 L CB 1.640 43.734 42.059 0.059 0.000 1.226 27 L HN 0.336 nan 8.230 nan 0.000 0.433 28 Q N 1.430 121.245 119.800 0.024 0.000 2.332 28 Q HA 0.430 4.773 4.340 0.004 0.000 0.263 28 Q C -1.272 174.737 176.000 0.015 0.000 0.979 28 Q CA -0.110 55.703 55.803 0.017 0.000 0.885 28 Q CB 0.917 29.665 28.738 0.016 0.000 1.218 28 Q HN 0.508 nan 8.270 nan 0.000 0.405 29 V N 4.045 123.961 119.914 0.004 0.000 2.680 29 V HA 0.477 4.600 4.120 0.004 0.000 0.309 29 V C -0.697 175.393 176.094 -0.006 0.000 1.052 29 V CA -0.804 61.493 62.300 -0.006 0.000 0.908 29 V CB 2.140 33.950 31.823 -0.021 0.000 1.001 29 V HN 0.568 nan 8.190 nan 0.000 0.431 30 V N 3.180 123.090 119.914 -0.008 0.000 2.444 30 V HA 0.474 4.597 4.120 0.004 0.000 0.294 30 V C -0.352 175.732 176.094 -0.015 0.000 1.022 30 V CA -0.542 61.753 62.300 -0.008 0.000 0.850 30 V CB 1.676 33.498 31.823 -0.002 0.000 0.992 30 V HN 0.959 nan 8.190 nan 0.000 0.426 31 E N 2.908 123.098 120.200 -0.017 0.000 2.114 31 E HA 0.585 4.937 4.350 0.004 0.000 0.266 31 E C -1.125 175.465 176.600 -0.016 0.000 0.896 31 E CA -0.428 55.959 56.400 -0.022 0.000 0.750 31 E CB 1.235 30.920 29.700 -0.025 0.000 1.121 31 E HN 0.410 nan 8.360 nan 0.000 0.413 32 K N 2.366 122.757 120.400 -0.016 0.000 2.761 32 K HA 0.331 4.654 4.320 0.004 0.000 0.257 32 K C -0.522 176.071 176.600 -0.011 0.000 1.053 32 K CA -0.283 55.997 56.287 -0.011 0.000 1.035 32 K CB 1.098 33.593 32.500 -0.007 0.000 1.267 32 K HN 0.665 nan 8.250 nan 0.000 0.505 33 Q N 0.897 120.690 119.800 -0.012 0.000 2.317 33 Q HA 0.459 4.801 4.340 0.004 0.000 0.229 33 Q C 0.527 176.522 176.000 -0.008 0.000 0.984 33 Q CA 0.066 55.862 55.803 -0.012 0.000 0.911 33 Q CB -0.046 28.685 28.738 -0.013 0.000 1.217 33 Q HN 0.718 nan 8.270 nan 0.000 0.501 34 N N -0.971 117.724 118.700 -0.008 0.000 2.735 34 N HA -0.144 4.598 4.740 0.004 0.000 0.248 34 N C -0.667 174.840 175.510 -0.004 0.000 1.083 34 N CA 0.853 53.899 53.050 -0.006 0.000 0.703 34 N CB -1.577 36.907 38.487 -0.005 0.000 1.005 34 N HN 0.708 nan 8.380 nan 0.000 0.550 35 L N 0.614 121.835 121.223 -0.004 0.000 2.416 35 L HA 0.155 4.497 4.340 0.004 0.000 0.272 35 L C 1.534 178.403 176.870 -0.001 0.000 1.161 35 L CA -0.196 54.643 54.840 -0.002 0.000 0.845 35 L CB 0.797 42.856 42.059 -0.001 0.000 1.119 35 L HN 0.255 nan 8.230 nan 0.000 0.464 36 S N 2.117 117.817 115.700 0.000 0.000 2.596 36 S HA 0.014 4.487 4.470 0.004 0.000 0.260 36 S C 1.319 175.921 174.600 0.002 0.000 1.336 36 S CA -0.404 57.797 58.200 0.001 0.000 0.993 36 S CB 1.324 64.524 63.200 0.001 0.000 0.923 36 S HN 0.484 nan 8.310 nan 0.000 0.567 37 K N 1.302 121.703 120.400 0.003 0.000 2.063 37 K HA -0.085 4.237 4.320 0.004 0.000 0.208 37 K C 2.161 178.764 176.600 0.004 0.000 1.048 37 K CA 2.019 58.308 56.287 0.004 0.000 0.928 37 K CB -1.178 31.324 32.500 0.004 0.000 0.713 37 K HN 0.807 nan 8.250 nan 0.000 0.442 38 E N 0.520 120.722 120.200 0.003 0.000 2.107 38 E HA -0.078 4.275 4.350 0.004 0.000 0.191 38 E C 2.090 178.692 176.600 0.003 0.000 0.982 38 E CA 1.234 57.636 56.400 0.004 0.000 0.809 38 E CB -0.125 29.576 29.700 0.003 0.000 0.756 38 E HN 0.553 nan 8.360 nan 0.000 0.459 39 E N -0.023 120.178 120.200 0.003 0.000 2.106 39 E HA -0.160 4.193 4.350 0.004 0.000 0.192 39 E C 1.932 178.534 176.600 0.003 0.000 0.984 39 E CA 0.609 57.011 56.400 0.003 0.000 0.806 39 E CB -0.068 29.633 29.700 0.001 0.000 0.750 39 E HN 0.101 nan 8.360 nan 0.000 0.458 40 L N 0.990 122.216 121.223 0.004 0.000 2.017 40 L HA -0.161 4.181 4.340 0.004 0.000 0.208 40 L C 2.044 178.919 176.870 0.008 0.000 1.073 40 L CA 1.520 56.363 54.840 0.005 0.000 0.745 40 L CB -0.181 41.881 42.059 0.006 0.000 0.894 40 L HN 0.115 nan 8.230 nan 0.000 0.432 41 I N -0.532 120.043 120.570 0.007 0.000 2.226 41 I HA -0.321 3.851 4.170 0.004 0.000 0.245 41 I C 2.602 178.723 176.117 0.008 0.000 1.100 41 I CA 1.195 62.500 61.300 0.008 0.000 1.374 41 I CB -0.667 37.337 38.000 0.007 0.000 1.057 41 I HN 0.376 nan 8.210 nan 0.000 0.413 42 A N 0.480 123.304 122.820 0.006 0.000 1.865 42 A HA -0.218 4.104 4.320 0.004 0.000 0.217 42 A C 2.263 179.851 177.584 0.007 0.000 1.191 42 A CA 1.640 53.681 52.037 0.006 0.000 0.623 42 A CB -0.508 18.495 19.000 0.004 0.000 0.826 42 A HN 0.350 nan 8.150 nan 0.000 0.444 43 E N 0.035 120.239 120.200 0.007 0.000 2.058 43 E HA -0.163 4.190 4.350 0.004 0.000 0.194 43 E C 2.016 178.623 176.600 0.011 0.000 0.997 43 E CA 1.000 57.404 56.400 0.008 0.000 0.801 43 E CB -0.534 29.170 29.700 0.006 0.000 0.746 43 E HN 0.654 nan 8.360 nan 0.000 0.450 44 L N 1.660 122.890 121.223 0.013 0.000 2.353 44 L HA -0.193 4.150 4.340 0.004 0.000 0.220 44 L C 2.699 179.579 176.870 0.016 0.000 1.133 44 L CA 1.229 56.080 54.840 0.017 0.000 0.798 44 L CB -0.410 41.660 42.059 0.018 0.000 0.922 44 L HN 0.187 nan 8.230 nan 0.000 0.445 45 Q N -2.685 117.122 119.800 0.012 0.000 2.436 45 Q HA -0.201 4.141 4.340 0.004 0.000 0.209 45 Q C 1.092 177.099 176.000 0.011 0.000 0.965 45 Q CA 1.498 57.307 55.803 0.011 0.000 0.910 45 Q CB -0.584 28.159 28.738 0.008 0.000 0.980 45 Q HN 0.619 nan 8.270 nan 0.000 0.491 46 D N -1.185 119.222 120.400 0.012 0.000 2.402 46 D HA 0.245 4.888 4.640 0.004 0.000 0.216 46 D C -0.937 175.374 176.300 0.018 0.000 1.128 46 D CA -0.090 53.918 54.000 0.013 0.000 0.833 46 D CB 0.484 41.291 40.800 0.011 0.000 0.971 46 D HN 0.512 nan 8.370 nan 0.000 0.503 47 C N -0.080 119.233 119.300 0.022 0.000 2.408 47 C HA 0.724 5.187 4.460 0.004 0.000 0.321 47 C C 1.272 176.283 174.990 0.035 0.000 1.245 47 C CA -0.538 58.499 59.018 0.032 0.000 1.523 47 C CB 1.156 28.918 27.740 0.037 0.000 2.178 47 C HN 0.401 nan 8.230 nan 0.000 0.488 48 E N 0.873 121.098 120.200 0.041 0.000 2.452 48 E HA 0.426 4.778 4.350 0.004 0.000 0.197 48 E C 0.798 177.430 176.600 0.053 0.000 1.022 48 E CA 0.709 57.129 56.400 0.032 0.000 0.890 48 E CB 0.354 30.063 29.700 0.015 0.000 0.918 48 E HN 0.997 nan 8.360 nan 0.000 0.496 49 G N -0.084 108.786 108.800 0.117 0.000 2.495 49 G HA2 0.580 4.543 3.960 0.004 0.000 0.318 49 G HA3 0.580 4.543 3.960 0.004 0.000 0.318 49 G C -1.191 173.834 174.900 0.209 0.000 1.257 49 G CA -0.443 44.806 45.100 0.249 0.000 0.962 49 G HN 0.442 nan 8.290 nan 0.000 0.483 50 L N 1.844 123.207 121.223 0.233 0.000 2.410 50 L HA 0.728 5.071 4.340 0.004 0.000 0.270 50 L C -1.035 175.907 176.870 0.119 0.000 0.983 50 L CA -0.854 54.061 54.840 0.125 0.000 0.822 50 L CB 1.756 43.865 42.059 0.083 0.000 1.285 50 L HN 0.454 nan 8.230 nan 0.000 0.409 51 I N 6.077 126.641 120.570 -0.011 0.000 2.418 51 I HA 0.568 4.741 4.170 0.004 0.000 0.287 51 I C -0.410 175.678 176.117 -0.048 0.000 1.008 51 I CA -0.891 60.360 61.300 -0.082 0.000 1.104 51 I CB 1.904 39.746 38.000 -0.264 0.000 1.264 51 I HN 0.550 nan 8.210 nan 0.000 0.438 52 V N 3.639 123.539 119.914 -0.023 0.000 3.113 52 V HA 0.651 4.773 4.120 0.004 0.000 0.316 52 V C -0.018 176.060 176.094 -0.028 0.000 1.125 52 V CA -0.598 61.690 62.300 -0.020 0.000 1.026 52 V CB 2.435 34.256 31.823 -0.003 0.000 1.080 52 V HN 0.887 nan 8.190 nan 0.000 0.444 53 R N 0.234 120.716 120.500 -0.031 0.000 1.756 53 R HA 0.443 4.785 4.340 0.004 0.000 0.130 53 R C 1.426 177.699 176.300 -0.044 0.000 2.102 53 R CA 0.623 56.700 56.100 -0.039 0.000 1.775 53 R CB 0.378 30.650 30.300 -0.045 0.000 1.379 53 R HN 0.787 nan 8.270 nan 0.000 0.484 54 S N -0.540 115.123 115.700 -0.061 0.000 2.593 54 S HA 0.242 4.714 4.470 0.004 0.000 0.235 54 S C 1.187 175.761 174.600 -0.044 0.000 1.059 54 S CA 0.168 58.326 58.200 -0.070 0.000 0.953 54 S CB 1.267 64.380 63.200 -0.145 0.000 0.897 54 S HN 0.542 nan 8.310 nan 0.000 0.507 55 A N 1.621 124.419 122.820 -0.037 0.000 1.898 55 A HA 0.068 4.390 4.320 0.004 0.000 0.216 55 A C 1.249 178.826 177.584 -0.012 0.000 1.181 55 A CA 1.113 53.137 52.037 -0.022 0.000 0.620 55 A CB -0.739 18.250 19.000 -0.020 0.000 0.819 55 A HN 0.385 nan 8.150 nan 0.000 0.442 56 T N 2.155 116.703 114.554 -0.011 0.000 2.851 56 T HA 0.325 4.678 4.350 0.004 0.000 0.298 56 T C -0.259 174.442 174.700 0.001 0.000 0.977 56 T CA -0.161 61.936 62.100 -0.004 0.000 1.126 56 T CB 0.665 69.531 68.868 -0.003 0.000 0.916 56 T HN 0.105 nan 8.240 nan 0.000 0.529 57 K N 3.435 123.837 120.400 0.005 0.000 2.334 57 K HA 0.307 4.629 4.320 0.004 0.000 0.265 57 K C -0.621 175.986 176.600 0.011 0.000 1.039 57 K CA -0.539 55.753 56.287 0.008 0.000 0.920 57 K CB 1.380 33.886 32.500 0.009 0.000 1.160 57 K HN 0.334 nan 8.250 nan 0.000 0.451 58 V N 3.901 123.823 119.914 0.014 0.000 2.223 58 V HA 0.014 4.137 4.120 0.004 0.000 0.249 58 V C 0.937 177.041 176.094 0.016 0.000 1.233 58 V CA -0.430 61.879 62.300 0.016 0.000 1.131 58 V CB -0.880 30.956 31.823 0.021 0.000 1.298 58 V HN 0.714 nan 8.190 nan 0.000 0.498 59 T N 0.842 115.404 114.554 0.013 0.000 2.816 59 T HA 0.556 4.908 4.350 0.004 0.000 0.282 59 T C 1.532 176.239 174.700 0.012 0.000 0.993 59 T CA 0.021 62.128 62.100 0.013 0.000 0.994 59 T CB 1.791 70.665 68.868 0.011 0.000 1.025 59 T HN 0.453 nan 8.240 nan 0.000 0.529 60 A N 0.624 123.450 122.820 0.011 0.000 1.940 60 A HA -0.125 4.197 4.320 0.004 0.000 0.219 60 A C 2.086 179.675 177.584 0.009 0.000 1.176 60 A CA 1.749 53.792 52.037 0.010 0.000 0.631 60 A CB -1.038 17.967 19.000 0.009 0.000 0.814 60 A HN 0.950 nan 8.150 nan 0.000 0.446 61 D N -0.357 120.048 120.400 0.009 0.000 2.117 61 D HA -0.100 4.542 4.640 0.004 0.000 0.197 61 D C 2.091 178.396 176.300 0.008 0.000 0.987 61 D CA 1.531 55.535 54.000 0.008 0.000 0.829 61 D CB -0.137 40.667 40.800 0.007 0.000 0.961 61 D HN 0.258 nan 8.370 nan 0.000 0.460 62 V N 1.504 121.424 119.914 0.009 0.000 2.307 62 V HA -0.218 3.905 4.120 0.004 0.000 0.245 62 V C 2.581 178.682 176.094 0.011 0.000 1.045 62 V CA 1.084 63.390 62.300 0.010 0.000 1.024 62 V CB -0.326 31.504 31.823 0.012 0.000 0.651 62 V HN 0.156 nan 8.190 nan 0.000 0.449 63 I N 0.670 121.247 120.570 0.012 0.000 2.163 63 I HA -0.262 3.911 4.170 0.004 0.000 0.243 63 I C 2.368 178.491 176.117 0.009 0.000 1.085 63 I CA 1.636 62.943 61.300 0.011 0.000 1.347 63 I CB -0.533 37.474 38.000 0.011 0.000 1.044 63 I HN 0.379 nan 8.210 nan 0.000 0.408 64 N N 1.106 119.810 118.700 0.008 0.000 2.166 64 N HA -0.119 4.623 4.740 0.004 0.000 0.186 64 N C 1.794 177.308 175.510 0.006 0.000 1.019 64 N CA 1.606 54.660 53.050 0.006 0.000 0.856 64 N CB -0.416 38.074 38.487 0.006 0.000 0.993 64 N HN 0.366 nan 8.380 nan 0.000 0.426 65 A N 0.240 123.064 122.820 0.007 0.000 2.119 65 A HA 0.286 4.608 4.320 0.004 0.000 0.216 65 A C 1.288 178.877 177.584 0.008 0.000 1.152 65 A CA 0.780 52.821 52.037 0.007 0.000 0.708 65 A CB -0.190 18.814 19.000 0.007 0.000 0.805 65 A HN 0.233 nan 8.150 nan 0.000 0.460 66 A N 0.243 123.068 122.820 0.009 0.000 3.126 66 A HA 0.425 4.748 4.320 0.004 0.000 0.268 66 A C 0.753 178.342 177.584 0.009 0.000 1.605 66 A CA -0.223 51.820 52.037 0.011 0.000 1.305 66 A CB -0.538 18.471 19.000 0.014 0.000 1.160 66 A HN 0.534 nan 8.150 nan 0.000 0.609 67 E N 0.036 120.241 120.200 0.007 0.000 2.204 67 E HA -0.141 4.212 4.350 0.004 0.000 0.195 67 E C 1.516 178.119 176.600 0.005 0.000 0.990 67 E CA 1.283 57.686 56.400 0.005 0.000 0.821 67 E CB 0.117 29.820 29.700 0.004 0.000 0.750 67 E HN 0.478 nan 8.360 nan 0.000 0.477 68 K N -0.035 120.369 120.400 0.007 0.000 2.426 68 K HA 0.089 4.411 4.320 0.004 0.000 0.193 68 K C 0.425 177.029 176.600 0.007 0.000 1.028 68 K CA -0.222 56.068 56.287 0.006 0.000 1.047 68 K CB -0.327 32.178 32.500 0.008 0.000 0.821 68 K HN 0.066 nan 8.250 nan 0.000 0.513 69 L N 1.215 122.444 121.223 0.010 0.000 2.483 69 L HA 0.184 4.526 4.340 0.004 0.000 0.276 69 L C 1.240 178.110 176.870 -0.000 0.000 1.213 69 L CA 1.470 56.317 54.840 0.013 0.000 0.843 69 L CB 0.718 42.788 42.059 0.018 0.000 1.107 69 L HN 0.283 nan 8.230 nan 0.000 0.487 70 Q N 3.212 123.007 119.800 -0.009 0.000 2.237 70 Q HA 0.464 4.806 4.340 0.004 0.000 0.254 70 Q C -0.326 175.636 176.000 -0.064 0.000 0.771 70 Q CA 0.694 56.476 55.803 -0.035 0.000 0.958 70 Q CB 0.453 29.164 28.738 -0.045 0.000 1.202 70 Q HN 0.491 nan 8.270 nan 0.000 0.492 71 V N 0.455 120.327 119.914 -0.071 0.000 2.808 71 V HA 0.719 4.841 4.120 0.004 0.000 0.308 71 V C -1.024 175.079 176.094 0.015 0.000 1.099 71 V CA -0.958 61.269 62.300 -0.121 0.000 0.920 71 V CB 2.025 33.614 31.823 -0.389 0.000 1.014 71 V HN 0.265 nan 8.190 nan 0.000 0.425 72 V N 2.678 122.626 119.914 0.058 0.000 2.448 72 V HA 0.844 4.967 4.120 0.004 0.000 0.295 72 V C 0.563 176.784 176.094 0.211 0.000 1.025 72 V CA -0.195 62.194 62.300 0.148 0.000 0.859 72 V CB 1.880 33.752 31.823 0.081 0.000 0.988 72 V HN 1.030 nan 8.190 nan 0.000 0.431 73 G N 3.599 112.605 108.800 0.343 0.000 2.415 73 G HA2 0.669 4.632 3.960 0.004 0.000 0.327 73 G HA3 0.669 4.632 3.960 0.004 0.000 0.327 73 G C -0.825 174.142 174.900 0.112 0.000 1.182 73 G CA -0.758 44.517 45.100 0.292 0.000 0.924 73 G HN 0.692 nan 8.290 nan 0.000 0.470 74 R N 1.514 122.060 120.500 0.078 0.000 2.387 74 R HA 0.584 4.927 4.340 0.004 0.000 0.314 74 R C -0.046 176.265 176.300 0.018 0.000 0.958 74 R CA -0.720 55.400 56.100 0.032 0.000 0.846 74 R CB 1.465 31.783 30.300 0.031 0.000 1.147 74 R HN 0.483 nan 8.270 nan 0.000 0.447 75 A N 3.506 126.321 122.820 -0.008 0.000 3.126 75 A HA 0.511 4.834 4.320 0.004 0.000 0.268 75 A C -0.012 177.567 177.584 -0.009 0.000 1.605 75 A CA 0.264 52.292 52.037 -0.015 0.000 1.305 75 A CB -0.201 18.777 19.000 -0.036 0.000 1.160 75 A HN 0.932 nan 8.150 nan 0.000 0.609 76 G N -0.565 108.238 108.800 0.005 0.000 2.342 76 G HA2 0.501 4.463 3.960 0.004 0.000 0.297 76 G HA3 0.501 4.463 3.960 0.004 0.000 0.297 76 G C -0.380 174.534 174.900 0.024 0.000 1.313 76 G CA 0.112 45.219 45.100 0.012 0.000 0.830 76 G HN 0.812 nan 8.290 nan 0.000 0.506 77 T N -1.540 113.035 114.554 0.035 0.000 2.904 77 T HA 0.686 5.039 4.350 0.004 0.000 0.290 77 T C 1.174 175.898 174.700 0.041 0.000 1.018 77 T CA 1.056 63.178 62.100 0.038 0.000 1.075 77 T CB 1.093 69.987 68.868 0.043 0.000 0.986 77 T HN 2.663 nan 8.240 nan 0.000 0.523 78 G N 0.164 108.986 108.800 0.035 0.000 2.697 78 G HA2 -0.102 3.860 3.960 0.004 0.000 0.240 78 G HA3 -0.102 3.860 3.960 0.004 0.000 0.240 78 G C 0.219 175.139 174.900 0.033 0.000 1.346 78 G CA 0.357 45.478 45.100 0.035 0.000 0.887 78 G HN 2.192 nan 8.290 nan 0.000 0.569 79 V N -3.834 116.099 119.914 0.032 0.000 2.872 79 V HA 0.488 4.610 4.120 0.004 0.000 0.367 79 V C 0.946 177.058 176.094 0.030 0.000 1.343 79 V CA 1.006 63.324 62.300 0.029 0.000 1.219 79 V CB 0.456 32.295 31.823 0.027 0.000 1.308 79 V HN 0.567 nan 8.190 nan 0.000 0.610 80 D N 2.717 123.138 120.400 0.034 0.000 2.182 80 D HA -0.175 4.468 4.640 0.004 0.000 0.201 80 D C 1.681 178.000 176.300 0.031 0.000 0.986 80 D CA 2.055 56.079 54.000 0.039 0.000 0.847 80 D CB -0.060 40.773 40.800 0.056 0.000 0.942 80 D HN 0.774 nan 8.370 nan 0.000 0.467 81 N N 0.207 118.921 118.700 0.022 0.000 2.238 81 N HA 0.009 4.751 4.740 0.004 0.000 0.222 81 N C -0.814 174.707 175.510 0.018 0.000 1.133 81 N CA -0.007 53.053 53.050 0.017 0.000 0.854 81 N CB 0.507 38.998 38.487 0.007 0.000 1.041 81 N HN -0.027 nan 8.380 nan 0.000 0.510 82 V N 0.728 120.655 119.914 0.021 0.000 2.540 82 V HA 0.184 4.307 4.120 0.004 0.000 0.302 82 V C -0.486 175.620 176.094 0.021 0.000 1.035 82 V CA -1.002 61.311 62.300 0.022 0.000 0.873 82 V CB 1.971 33.810 31.823 0.026 0.000 0.992 82 V HN 0.042 nan 8.190 nan 0.000 0.428 83 D N 3.623 124.034 120.400 0.018 0.000 2.455 83 D HA 0.060 4.702 4.640 0.004 0.000 0.234 83 D C 0.838 177.148 176.300 0.015 0.000 1.224 83 D CA -0.228 53.782 54.000 0.016 0.000 0.999 83 D CB 1.071 41.880 40.800 0.015 0.000 1.072 83 D HN 0.441 nan 8.370 nan 0.000 0.514 84 L N 4.425 125.657 121.223 0.016 0.000 2.131 84 L HA -0.122 4.221 4.340 0.004 0.000 0.210 84 L C 2.171 179.047 176.870 0.011 0.000 1.092 84 L CA 2.525 57.374 54.840 0.014 0.000 0.759 84 L CB -0.738 41.330 42.059 0.015 0.000 0.903 84 L HN 0.459 nan 8.230 nan 0.000 0.435 85 E N -0.405 119.801 120.200 0.011 0.000 2.072 85 E HA -0.085 4.268 4.350 0.004 0.000 0.191 85 E C 2.230 178.834 176.600 0.008 0.000 0.985 85 E CA 1.403 57.808 56.400 0.009 0.000 0.801 85 E CB -1.123 28.583 29.700 0.009 0.000 0.750 85 E HN 0.712 nan 8.360 nan 0.000 0.452 86 A N 0.822 123.647 122.820 0.009 0.000 1.898 86 A HA 0.315 4.637 4.320 0.004 0.000 0.216 86 A C 2.825 180.412 177.584 0.007 0.000 1.181 86 A CA 2.217 54.258 52.037 0.008 0.000 0.620 86 A CB -0.657 18.349 19.000 0.009 0.000 0.819 86 A HN 0.959 nan 8.150 nan 0.000 0.442 87 A N -0.837 121.988 122.820 0.008 0.000 1.902 87 A HA -0.092 4.230 4.320 0.004 0.000 0.217 87 A C 2.283 179.868 177.584 0.001 0.000 1.181 87 A CA 2.304 54.345 52.037 0.006 0.000 0.623 87 A CB -1.208 17.797 19.000 0.008 0.000 0.818 87 A HN 0.428 nan 8.150 nan 0.000 0.443 88 T N -0.463 114.092 114.554 0.002 0.000 2.857 88 T HA -0.083 4.269 4.350 0.004 0.000 0.266 88 T C 2.187 176.886 174.700 -0.001 0.000 1.048 88 T CA 1.259 63.359 62.100 -0.000 0.000 1.139 88 T CB -0.209 68.660 68.868 0.001 0.000 0.874 88 T HN 0.437 nan 8.240 nan 0.000 0.455 89 R N 1.154 121.655 120.500 0.001 0.000 2.091 89 R HA 0.058 4.400 4.340 0.004 0.000 0.238 89 R C 1.300 177.599 176.300 -0.000 0.000 1.136 89 R CA 0.976 57.077 56.100 0.001 0.000 0.959 89 R CB -0.452 29.849 30.300 0.003 0.000 0.856 89 R HN 0.463 nan 8.270 nan 0.000 0.437 90 K N -0.939 119.461 120.400 -0.000 0.000 2.362 90 K HA 0.323 4.646 4.320 0.004 0.000 0.245 90 K C 1.319 177.916 176.600 -0.005 0.000 1.040 90 K CA 0.310 56.596 56.287 -0.002 0.000 0.961 90 K CB 0.148 32.648 32.500 -0.001 0.000 1.252 90 K HN 0.323 nan 8.250 nan 0.000 0.503 91 G N 0.726 109.521 108.800 -0.008 0.000 3.424 91 G HA2 0.202 4.164 3.960 0.004 0.000 0.263 91 G HA3 0.202 4.164 3.960 0.004 0.000 0.263 91 G C 0.126 175.014 174.900 -0.018 0.000 1.310 91 G CA -0.142 44.951 45.100 -0.013 0.000 1.089 91 G HN 0.300 nan 8.290 nan 0.000 0.534 92 I N 1.142 121.703 120.570 -0.016 0.000 2.312 92 I HA 0.220 4.393 4.170 0.004 0.000 0.290 92 I C -0.308 175.794 176.117 -0.024 0.000 1.008 92 I CA -0.973 60.315 61.300 -0.020 0.000 1.226 92 I CB 1.841 39.836 38.000 -0.008 0.000 1.371 92 I HN -0.058 nan 8.210 nan 0.000 0.468 93 L N 8.889 130.085 121.223 -0.044 0.000 2.416 93 L HA 0.338 4.681 4.340 0.004 0.000 0.272 93 L C -0.442 176.406 176.870 -0.037 0.000 1.161 93 L CA 0.311 55.120 54.840 -0.051 0.000 0.845 93 L CB 1.043 43.050 42.059 -0.088 0.000 1.119 93 L HN 0.308 nan 8.230 nan 0.000 0.464 94 V N 6.819 126.725 119.914 -0.014 0.000 2.448 94 V HA 0.532 4.655 4.120 0.004 0.000 0.295 94 V C 0.107 176.213 176.094 0.020 0.000 1.025 94 V CA -0.483 61.825 62.300 0.013 0.000 0.859 94 V CB 1.464 33.300 31.823 0.020 0.000 0.988 94 V HN 0.845 nan 8.190 nan 0.000 0.431 95 M N 4.906 124.537 119.600 0.052 0.000 2.644 95 M HA 0.667 5.150 4.480 0.004 0.000 0.304 95 M C -0.581 175.770 176.300 0.085 0.000 1.215 95 M CA -0.587 54.753 55.300 0.066 0.000 0.871 95 M CB 2.564 35.217 32.600 0.087 0.000 1.740 95 M HN 0.840 nan 8.290 nan 0.000 0.464 96 N N -0.410 118.330 118.700 0.066 0.000 3.439 96 N HA 0.511 5.254 4.740 0.004 0.000 0.313 96 N C -1.327 174.209 175.510 0.044 0.000 1.598 96 N CA -0.752 52.330 53.050 0.054 0.000 0.830 96 N CB 1.106 39.618 38.487 0.040 0.000 1.849 96 N HN 0.577 nan 8.380 nan 0.000 0.598 97 T N -3.016 111.557 114.554 0.031 0.000 3.226 97 T HA 0.453 4.806 4.350 0.004 0.000 0.378 97 T C -2.334 172.377 174.700 0.018 0.000 1.380 97 T CA -1.197 60.917 62.100 0.023 0.000 1.396 97 T CB 1.314 70.192 68.868 0.017 0.000 1.044 97 T HN 0.402 nan 8.240 nan 0.000 0.586 98 P HA 0.100 nan 4.420 nan 0.000 0.241 98 P C 0.518 177.820 177.300 0.003 0.000 1.191 98 P CA 0.403 63.509 63.100 0.011 0.000 0.771 98 P CB 0.321 32.027 31.700 0.010 0.000 0.929 99 N N -0.206 118.495 118.700 0.001 0.000 2.463 99 N HA 0.026 4.769 4.740 0.004 0.000 0.183 99 N C 2.026 177.532 175.510 -0.008 0.000 1.064 99 N CA 0.971 54.017 53.050 -0.007 0.000 0.879 99 N CB -0.948 37.535 38.487 -0.006 0.000 1.148 99 N HN 0.117 nan 8.380 nan 0.000 0.451 100 G N 1.697 110.496 108.800 -0.002 0.000 2.443 100 G HA2 -0.220 3.743 3.960 0.004 0.000 0.219 100 G HA3 -0.220 3.743 3.960 0.004 0.000 0.219 100 G C 1.128 176.025 174.900 -0.004 0.000 1.131 100 G CA 0.874 45.972 45.100 -0.004 0.000 0.775 100 G HN 0.482 nan 8.290 nan 0.000 0.547 101 N N -0.520 118.180 118.700 -0.000 0.000 2.184 101 N HA 0.119 4.862 4.740 0.004 0.000 0.206 101 N C 1.584 177.093 175.510 -0.002 0.000 1.151 101 N CA 0.630 53.682 53.050 0.004 0.000 0.878 101 N CB 0.095 38.592 38.487 0.017 0.000 1.014 101 N HN 0.068 nan 8.380 nan 0.000 0.512 102 S N 1.008 116.699 115.700 -0.015 0.000 2.359 102 S HA -0.123 4.349 4.470 0.004 0.000 0.224 102 S C 1.627 176.200 174.600 -0.045 0.000 1.035 102 S CA 0.993 59.174 58.200 -0.033 0.000 1.018 102 S CB -0.429 62.742 63.200 -0.048 0.000 0.876 102 S HN 0.388 nan 8.310 nan 0.000 0.448 103 L N 1.124 122.323 121.223 -0.041 0.000 2.046 103 L HA -0.097 4.245 4.340 0.004 0.000 0.208 103 L C 2.323 179.174 176.870 -0.032 0.000 1.077 103 L CA 1.204 56.018 54.840 -0.044 0.000 0.747 103 L CB -0.353 41.685 42.059 -0.035 0.000 0.896 103 L HN 0.201 nan 8.230 nan 0.000 0.432 104 S N -0.428 115.262 115.700 -0.017 0.000 2.382 104 S HA -0.127 4.346 4.470 0.004 0.000 0.228 104 S C 2.016 176.614 174.600 -0.003 0.000 1.027 104 S CA 1.040 59.236 58.200 -0.006 0.000 0.991 104 S CB -0.283 62.920 63.200 0.004 0.000 0.823 104 S HN 0.638 nan 8.310 nan 0.000 0.469 105 A N 1.491 124.310 122.820 -0.003 0.000 1.898 105 A HA 0.189 4.511 4.320 0.004 0.000 0.216 105 A C 2.350 179.927 177.584 -0.012 0.000 1.181 105 A CA 1.543 53.584 52.037 0.007 0.000 0.620 105 A CB -1.058 17.953 19.000 0.019 0.000 0.819 105 A HN 0.497 nan 8.150 nan 0.000 0.442 106 A N -0.031 122.754 122.820 -0.057 0.000 1.908 106 A HA -0.209 4.114 4.320 0.004 0.000 0.218 106 A C 1.927 179.475 177.584 -0.060 0.000 1.181 106 A CA 1.756 53.733 52.037 -0.100 0.000 0.627 106 A CB -0.552 18.368 19.000 -0.134 0.000 0.818 106 A HN 0.645 nan 8.150 nan 0.000 0.445 107 E N -0.912 119.265 120.200 -0.039 0.000 2.072 107 E HA -0.161 4.192 4.350 0.004 0.000 0.191 107 E C 1.949 178.537 176.600 -0.020 0.000 0.985 107 E CA 1.102 57.486 56.400 -0.026 0.000 0.801 107 E CB -0.238 29.453 29.700 -0.015 0.000 0.750 107 E HN 0.501 nan 8.360 nan 0.000 0.452 108 L N 1.053 122.271 121.223 -0.009 0.000 2.046 108 L HA -0.158 4.185 4.340 0.004 0.000 0.208 108 L C 2.215 179.081 176.870 -0.006 0.000 1.077 108 L CA 1.848 56.686 54.840 -0.003 0.000 0.747 108 L CB -0.652 41.411 42.059 0.008 0.000 0.896 108 L HN 0.028 nan 8.230 nan 0.000 0.432 109 T N -1.266 113.293 114.554 0.008 0.000 2.684 109 T HA -0.230 4.123 4.350 0.004 0.000 0.267 109 T C 1.990 176.677 174.700 -0.022 0.000 1.036 109 T CA 1.738 63.857 62.100 0.031 0.000 1.148 109 T CB -0.758 68.185 68.868 0.125 0.000 0.863 109 T HN 0.491 nan 8.240 nan 0.000 0.436 110 C N 1.324 120.590 119.300 -0.057 0.000 2.432 110 C HA 0.050 4.513 4.460 0.004 0.000 0.277 110 C C 3.121 178.027 174.990 -0.141 0.000 1.249 110 C CA 0.376 59.319 59.018 -0.124 0.000 1.725 110 C CB -1.592 26.078 27.740 -0.116 0.000 2.028 110 C HN 0.729 nan 8.230 nan 0.000 0.477 111 G N 0.274 109.024 108.800 -0.083 0.000 2.469 111 G HA2 -0.284 3.678 3.960 0.004 0.000 0.219 111 G HA3 -0.284 3.678 3.960 0.004 0.000 0.219 111 G C 1.608 176.472 174.900 -0.060 0.000 1.150 111 G CA 1.044 46.105 45.100 -0.066 0.000 0.763 111 G HN 0.523 nan 8.290 nan 0.000 0.561 112 M N -0.166 119.409 119.600 -0.041 0.000 2.175 112 M HA 0.069 4.552 4.480 0.004 0.000 0.264 112 M C 2.583 178.873 176.300 -0.017 0.000 1.063 112 M CA 1.009 56.299 55.300 -0.017 0.000 1.119 112 M CB -0.320 32.279 32.600 -0.002 0.000 1.377 112 M HN 0.212 nan 8.290 nan 0.000 0.415 113 I N 0.051 120.580 120.570 -0.069 0.000 2.208 113 I HA -0.333 3.839 4.170 0.004 0.000 0.245 113 I C 2.491 178.508 176.117 -0.166 0.000 1.097 113 I CA 1.086 62.303 61.300 -0.138 0.000 1.363 113 I CB -0.344 37.468 38.000 -0.314 0.000 1.051 113 I HN 0.334 nan 8.210 nan 0.000 0.413 114 M N -0.349 119.135 119.600 -0.194 0.000 2.132 114 M HA -0.194 4.288 4.480 0.004 0.000 0.263 114 M C 2.574 178.842 176.300 -0.052 0.000 1.065 114 M CA 1.571 56.773 55.300 -0.163 0.000 1.122 114 M CB -1.526 30.973 32.600 -0.167 0.000 1.365 114 M HN 0.376 nan 8.290 nan 0.000 0.411 115 C N 0.521 119.803 119.300 -0.031 0.000 2.425 115 C HA -0.118 4.344 4.460 0.004 0.000 0.277 115 C C 2.971 177.986 174.990 0.041 0.000 1.280 115 C CA 0.577 59.595 59.018 -0.001 0.000 1.744 115 C CB -1.209 26.530 27.740 -0.001 0.000 1.989 115 C HN 0.500 nan 8.230 nan 0.000 0.491 116 L N 0.926 122.201 121.223 0.085 0.000 2.046 116 L HA -0.141 4.201 4.340 0.004 0.000 0.208 116 L C 2.876 179.860 176.870 0.191 0.000 1.077 116 L CA 1.563 56.495 54.840 0.153 0.000 0.747 116 L CB -0.766 41.435 42.059 0.238 0.000 0.896 116 L HN 0.326 nan 8.230 nan 0.000 0.432 117 A N -0.334 122.618 122.820 0.220 0.000 1.933 117 A HA -0.140 4.183 4.320 0.004 0.000 0.218 117 A C 2.154 179.813 177.584 0.125 0.000 1.175 117 A CA 1.432 53.603 52.037 0.223 0.000 0.628 117 A CB -0.172 18.920 19.000 0.153 0.000 0.814 117 A HN 0.302 nan 8.150 nan 0.000 0.444 118 R N -1.673 118.872 120.500 0.075 0.000 2.509 118 R HA 0.187 4.529 4.340 0.004 0.000 0.297 118 R C -0.317 175.993 176.300 0.018 0.000 0.951 118 R CA 0.263 56.392 56.100 0.047 0.000 1.103 118 R CB -0.117 30.195 30.300 0.020 0.000 1.283 118 R HN 0.695 nan 8.270 nan 0.000 0.534 119 Q N 0.715 120.530 119.800 0.024 0.000 2.463 119 Q HA -0.184 4.158 4.340 0.004 0.000 0.299 119 Q C 0.791 176.690 176.000 -0.170 0.000 1.353 119 Q CA 0.375 56.167 55.803 -0.019 0.000 0.828 119 Q CB -1.740 27.062 28.738 0.107 0.000 1.157 119 Q HN 0.360 nan 8.270 nan 0.000 0.436 120 I N -0.405 120.096 120.570 -0.116 0.000 2.179 120 I HA -0.197 3.976 4.170 0.004 0.000 0.242 120 I C -0.715 175.308 176.117 -0.157 0.000 1.088 120 I CA 1.265 62.478 61.300 -0.145 0.000 1.357 120 I CB -1.060 36.891 38.000 -0.082 0.000 1.051 120 I HN 0.263 nan 8.210 nan 0.000 0.409 121 P HA -0.182 nan 4.420 nan 0.000 0.215 121 P C 1.440 178.679 177.300 -0.101 0.000 1.153 121 P CA 1.418 64.476 63.100 -0.071 0.000 0.853 121 P CB 0.016 31.703 31.700 -0.021 0.000 0.788 122 Q N -0.741 118.978 119.800 -0.134 0.000 2.123 122 Q HA -0.021 4.322 4.340 0.004 0.000 0.199 122 Q C 2.249 178.017 176.000 -0.385 0.000 0.966 122 Q CA 1.697 57.422 55.803 -0.130 0.000 0.845 122 Q CB -1.129 27.633 28.738 0.039 0.000 0.907 122 Q HN 0.164 nan 8.270 nan 0.000 0.439 123 A N -0.030 122.334 122.820 -0.760 0.000 1.930 123 A HA -0.159 4.163 4.320 0.004 0.000 0.217 123 A C 2.192 179.569 177.584 -0.345 0.000 1.175 123 A CA 1.767 53.260 52.037 -0.908 0.000 0.627 123 A CB -0.841 17.636 19.000 -0.872 0.000 0.815 123 A HN 0.340 nan 8.150 nan 0.000 0.443 124 T N 0.272 114.693 114.554 -0.223 0.000 2.746 124 T HA -0.015 4.337 4.350 0.004 0.000 0.267 124 T C 2.227 176.895 174.700 -0.053 0.000 1.039 124 T CA 1.516 63.555 62.100 -0.102 0.000 1.142 124 T CB -0.406 68.418 68.868 -0.072 0.000 0.866 124 T HN 0.585 nan 8.240 nan 0.000 0.444 125 A N 0.944 123.733 122.820 -0.051 0.000 1.902 125 A HA -0.094 4.228 4.320 0.004 0.000 0.217 125 A C 2.559 180.162 177.584 0.031 0.000 1.181 125 A CA 2.105 54.142 52.037 -0.000 0.000 0.623 125 A CB -1.060 17.948 19.000 0.014 0.000 0.818 125 A HN 0.451 nan 8.150 nan 0.000 0.443 126 S N -0.973 114.754 115.700 0.044 0.000 2.356 126 S HA -0.182 4.291 4.470 0.004 0.000 0.223 126 S C 2.153 176.812 174.600 0.098 0.000 1.032 126 S CA 1.844 60.115 58.200 0.118 0.000 1.005 126 S CB -0.397 62.953 63.200 0.250 0.000 0.867 126 S HN 0.436 nan 8.310 nan 0.000 0.449 127 M N 1.094 120.731 119.600 0.063 0.000 2.108 127 M HA -0.065 4.417 4.480 0.004 0.000 0.261 127 M C 2.063 178.411 176.300 0.081 0.000 1.066 127 M CA 1.563 56.918 55.300 0.091 0.000 1.107 127 M CB -1.143 31.495 32.600 0.063 0.000 1.356 127 M HN 0.339 nan 8.290 nan 0.000 0.406 128 K N -0.154 120.277 120.400 0.051 0.000 2.283 128 K HA -0.132 4.190 4.320 0.004 0.000 0.202 128 K C 1.017 177.646 176.600 0.047 0.000 1.048 128 K CA 0.757 57.070 56.287 0.044 0.000 0.948 128 K CB -0.061 32.456 32.500 0.028 0.000 0.742 128 K HN 0.265 nan 8.250 nan 0.000 0.458 129 D N -0.472 119.962 120.400 0.056 0.000 2.349 129 D HA 0.027 4.669 4.640 0.004 0.000 0.224 129 D C 0.920 177.258 176.300 0.064 0.000 1.029 129 D CA 0.624 54.657 54.000 0.055 0.000 0.879 129 D CB 0.669 41.503 40.800 0.057 0.000 0.906 129 D HN 0.380 nan 8.370 nan 0.000 0.528 130 G N 0.886 109.734 108.800 0.080 0.000 2.141 130 G HA2 -0.273 3.689 3.960 0.004 0.000 0.231 130 G HA3 -0.273 3.689 3.960 0.004 0.000 0.231 130 G C 0.292 175.266 174.900 0.124 0.000 0.984 130 G CA -0.178 44.975 45.100 0.088 0.000 0.660 130 G HN 0.299 nan 8.290 nan 0.000 0.525 131 K N -0.679 119.810 120.400 0.148 0.000 2.087 131 K HA 0.516 4.839 4.320 0.004 0.000 0.255 131 K C -0.469 176.309 176.600 0.296 0.000 0.988 131 K CA -0.811 55.587 56.287 0.184 0.000 0.915 131 K CB 1.300 33.890 32.500 0.150 0.000 1.043 131 K HN 0.213 nan 8.250 nan 0.000 0.457 132 W N 3.476 124.816 121.300 0.065 0.000 2.492 132 W HA 0.201 4.862 4.660 0.001 0.000 0.287 132 W C -1.239 175.330 176.519 0.083 0.000 1.008 132 W CA -0.264 57.124 57.345 0.073 0.000 1.557 132 W CB 0.773 30.262 29.460 0.048 0.000 1.419 132 W HN 0.663 nan 8.180 nan 0.000 0.408 133 E N 4.028 124.230 120.200 0.003 0.000 2.373 133 E HA 0.155 4.507 4.350 0.004 0.000 0.233 133 E C 1.267 177.825 176.600 -0.070 0.000 1.035 133 E CA -0.361 56.035 56.400 -0.006 0.000 0.930 133 E CB 0.981 30.688 29.700 0.012 0.000 1.278 133 E HN 0.340 nan 8.360 nan 0.000 0.452 134 R N 1.237 121.653 120.500 -0.141 0.000 2.066 134 R HA -0.120 4.222 4.340 0.004 0.000 0.232 134 R C 2.052 178.311 176.300 -0.069 0.000 1.131 134 R CA 1.077 57.099 56.100 -0.130 0.000 0.955 134 R CB -0.043 30.189 30.300 -0.115 0.000 0.851 134 R HN 0.211 nan 8.270 nan 0.000 0.432 135 K N 1.474 121.829 120.400 -0.075 0.000 2.025 135 K HA -0.176 4.147 4.320 0.004 0.000 0.207 135 K C 2.138 178.651 176.600 -0.145 0.000 1.049 135 K CA 1.472 57.712 56.287 -0.078 0.000 0.933 135 K CB -0.031 32.433 32.500 -0.061 0.000 0.714 135 K HN -0.064 nan 8.250 nan 0.000 0.438 136 K N -0.393 119.843 120.400 -0.272 0.000 2.127 136 K HA -0.168 4.155 4.320 0.004 0.000 0.208 136 K C 0.706 176.993 176.600 -0.522 0.000 1.047 136 K CA 1.586 57.574 56.287 -0.498 0.000 0.927 136 K CB -0.060 31.940 32.500 -0.834 0.000 0.716 136 K HN 0.103 nan 8.250 nan 0.000 0.450 137 F N 0.314 120.232 119.950 -0.053 0.000 2.684 137 F HA 0.248 4.779 4.527 0.007 0.000 0.298 137 F C 0.150 175.926 175.800 -0.041 0.000 1.120 137 F CA -0.759 57.212 58.000 -0.049 0.000 1.332 137 F CB -0.148 38.809 39.000 -0.073 0.000 0.986 137 F HN -0.020 nan 8.300 nan 0.000 0.524 138 M N 1.155 120.798 119.600 0.071 0.000 2.290 138 M HA 0.316 4.798 4.480 0.004 0.000 0.356 138 M C 0.653 176.995 176.300 0.071 0.000 1.448 138 M CA 0.210 55.541 55.300 0.051 0.000 0.993 138 M CB -0.259 32.350 32.600 0.016 0.000 1.934 138 M HN 0.286 nan 8.290 nan 0.000 0.461 139 G N 2.705 111.548 108.800 0.071 0.000 3.217 139 G HA2 0.810 4.772 3.960 0.004 0.000 0.213 139 G HA3 0.810 4.772 3.960 0.004 0.000 0.213 139 G C -1.141 173.804 174.900 0.075 0.000 1.294 139 G CA -0.106 45.042 45.100 0.081 0.000 0.987 139 G HN 0.847 nan 8.290 nan 0.000 0.584 140 T N -2.388 112.224 114.554 0.097 0.000 2.909 140 T HA 0.629 4.981 4.350 0.004 0.000 0.299 140 T C -0.984 173.790 174.700 0.122 0.000 1.073 140 T CA -0.610 61.555 62.100 0.109 0.000 0.999 140 T CB 2.605 71.551 68.868 0.130 0.000 1.098 140 T HN 0.449 nan 8.240 nan 0.000 0.477 141 E N 1.358 121.624 120.200 0.110 0.000 2.283 141 E HA 0.350 4.703 4.350 0.004 0.000 0.278 141 E C 0.723 177.395 176.600 0.119 0.000 1.027 141 E CA -0.589 55.872 56.400 0.102 0.000 0.843 141 E CB 0.847 30.596 29.700 0.083 0.000 1.062 141 E HN 0.632 nan 8.360 nan 0.000 0.401 142 L N 3.031 124.309 121.223 0.092 0.000 2.156 142 L HA -0.049 4.293 4.340 0.004 0.000 0.208 142 L C 1.024 177.945 176.870 0.086 0.000 1.095 142 L CA 0.191 55.058 54.840 0.046 0.000 0.770 142 L CB -0.410 41.610 42.059 -0.064 0.000 0.914 142 L HN 0.556 nan 8.230 nan 0.000 0.439 143 N N 0.705 119.470 118.700 0.108 0.000 2.359 143 N HA 0.060 4.803 4.740 0.004 0.000 0.261 143 N C 0.990 176.547 175.510 0.079 0.000 1.267 143 N CA 1.351 54.455 53.050 0.091 0.000 0.864 143 N CB 0.625 39.156 38.487 0.073 0.000 1.063 143 N HN 0.347 nan 8.380 nan 0.000 0.474 144 G N 1.871 110.714 108.800 0.072 0.000 2.199 144 G HA2 -0.248 3.715 3.960 0.004 0.000 0.254 144 G HA3 -0.248 3.715 3.960 0.004 0.000 0.254 144 G C -0.054 174.895 174.900 0.081 0.000 0.982 144 G CA 0.259 45.399 45.100 0.067 0.000 0.632 144 G HN 0.599 nan 8.290 nan 0.000 0.529 145 K N 0.823 121.286 120.400 0.105 0.000 2.098 145 K HA 0.623 4.946 4.320 0.004 0.000 0.257 145 K C 0.047 176.727 176.600 0.133 0.000 0.999 145 K CA -0.172 56.204 56.287 0.150 0.000 0.924 145 K CB 0.882 33.535 32.500 0.256 0.000 1.028 145 K HN 0.100 nan 8.250 nan 0.000 0.466 146 T N 2.059 116.706 114.554 0.154 0.000 2.749 146 T HA 0.323 4.675 4.350 0.004 0.000 0.287 146 T C -0.520 174.283 174.700 0.172 0.000 0.970 146 T CA -0.578 61.597 62.100 0.124 0.000 0.980 146 T CB 0.487 69.409 68.868 0.090 0.000 0.924 146 T HN 0.230 nan 8.240 nan 0.000 0.456 147 L N 3.904 125.202 121.223 0.124 0.000 2.296 147 L HA 0.759 5.102 4.340 0.004 0.000 0.286 147 L C 0.268 177.194 176.870 0.094 0.000 1.023 147 L CA -0.145 54.773 54.840 0.129 0.000 0.812 147 L CB 0.915 43.006 42.059 0.053 0.000 1.223 147 L HN 0.680 nan 8.230 nan 0.000 0.421 148 G N 6.213 115.073 108.800 0.100 0.000 2.332 148 G HA2 0.594 4.557 3.960 0.004 0.000 0.310 148 G HA3 0.594 4.557 3.960 0.004 0.000 0.310 148 G C -0.798 174.143 174.900 0.069 0.000 1.123 148 G CA -0.442 44.689 45.100 0.051 0.000 0.873 148 G HN 0.622 nan 8.290 nan 0.000 0.460 149 I N 2.782 123.393 120.570 0.068 0.000 2.411 149 I HA 0.255 4.427 4.170 0.004 0.000 0.284 149 I C -0.431 175.741 176.117 0.091 0.000 1.012 149 I CA -0.487 60.880 61.300 0.112 0.000 1.119 149 I CB 1.791 39.867 38.000 0.126 0.000 1.261 149 I HN 0.123 nan 8.210 nan 0.000 0.448 150 L N 6.511 127.784 121.223 0.084 0.000 2.262 150 L HA 0.729 5.071 4.340 0.004 0.000 0.288 150 L C 0.424 177.338 176.870 0.073 0.000 1.035 150 L CA -0.567 54.316 54.840 0.071 0.000 0.820 150 L CB 1.104 43.203 42.059 0.066 0.000 1.204 150 L HN 0.892 nan 8.230 nan 0.000 0.424 151 G N 3.864 112.690 108.800 0.043 0.000 3.380 151 G HA2 -0.130 3.833 3.960 0.004 0.000 0.685 151 G HA3 -0.130 3.833 3.960 0.004 0.000 0.685 151 G C -0.690 174.244 174.900 0.057 0.000 1.136 151 G CA -0.924 44.199 45.100 0.038 0.000 1.011 151 G HN 0.565 nan 8.290 nan 0.000 0.471 152 L N 2.678 123.915 121.223 0.025 0.000 3.154 152 L HA 0.446 4.789 4.340 0.004 0.000 0.266 152 L C 1.621 178.496 176.870 0.008 0.000 1.300 152 L CA 0.092 54.969 54.840 0.062 0.000 1.028 152 L CB 0.185 42.359 42.059 0.191 0.000 1.412 152 L HN 0.726 nan 8.230 nan 0.000 0.564 153 G N -0.042 108.735 108.800 -0.038 0.000 2.928 153 G HA2 0.137 4.100 3.960 0.004 0.000 0.163 153 G HA3 0.137 4.100 3.960 0.004 0.000 0.163 153 G C 0.953 175.772 174.900 -0.135 0.000 1.573 153 G CA -0.260 44.803 45.100 -0.062 0.000 1.084 153 G HN 0.166 nan 8.290 nan 0.000 0.569 154 R N -0.877 119.560 120.500 -0.106 0.000 2.080 154 R HA -0.051 4.292 4.340 0.004 0.000 0.236 154 R C 2.567 178.760 176.300 -0.178 0.000 1.137 154 R CA 1.601 57.624 56.100 -0.128 0.000 0.943 154 R CB -0.441 29.812 30.300 -0.078 0.000 0.846 154 R HN 0.432 nan 8.270 nan 0.000 0.431 155 I N -0.595 119.871 120.570 -0.172 0.000 2.339 155 I HA -0.069 4.103 4.170 0.004 0.000 0.245 155 I C 2.577 178.446 176.117 -0.414 0.000 1.096 155 I CA 1.106 62.247 61.300 -0.264 0.000 1.408 155 I CB -0.615 37.252 38.000 -0.221 0.000 1.092 155 I HN 0.292 nan 8.210 nan 0.000 0.423 156 G N 2.054 110.638 108.800 -0.360 0.000 2.440 156 G HA2 -0.280 3.682 3.960 0.004 0.000 0.218 156 G HA3 -0.280 3.682 3.960 0.004 0.000 0.218 156 G C 1.744 176.474 174.900 -0.284 0.000 1.154 156 G CA 1.026 45.939 45.100 -0.311 0.000 0.767 156 G HN 0.451 nan 8.290 nan 0.000 0.552 157 R N 0.023 120.265 120.500 -0.430 0.000 2.148 157 R HA 0.074 4.417 4.340 0.004 0.000 0.223 157 R C 1.854 177.893 176.300 -0.436 0.000 1.088 157 R CA 1.383 57.038 56.100 -0.742 0.000 0.985 157 R CB -0.268 29.079 30.300 -1.588 0.000 0.880 157 R HN 0.203 nan 8.270 nan 0.000 0.451 158 E N 1.221 121.226 120.200 -0.324 0.000 2.112 158 E HA -0.055 4.297 4.350 0.004 0.000 0.190 158 E C 2.275 178.779 176.600 -0.161 0.000 0.979 158 E CA 0.995 57.269 56.400 -0.210 0.000 0.814 158 E CB -0.161 29.432 29.700 -0.178 0.000 0.762 158 E HN 0.206 nan 8.360 nan 0.000 0.460 159 V N 2.055 121.847 119.914 -0.204 0.000 2.332 159 V HA -0.285 3.837 4.120 0.004 0.000 0.248 159 V C 2.508 178.557 176.094 -0.075 0.000 1.055 159 V CA 1.939 64.149 62.300 -0.149 0.000 1.038 159 V CB -0.983 30.719 31.823 -0.202 0.000 0.651 159 V HN 0.239 nan 8.190 nan 0.000 0.450 160 A N 0.930 123.714 122.820 -0.061 0.000 1.865 160 A HA -0.265 4.057 4.320 0.004 0.000 0.217 160 A C 2.534 180.142 177.584 0.040 0.000 1.191 160 A CA 2.896 54.948 52.037 0.025 0.000 0.623 160 A CB -1.154 17.919 19.000 0.121 0.000 0.826 160 A HN 0.652 nan 8.150 nan 0.000 0.444 161 T N -2.263 112.303 114.554 0.020 0.000 2.821 161 T HA -0.117 4.236 4.350 0.004 0.000 0.267 161 T C 1.957 176.685 174.700 0.046 0.000 1.046 161 T CA 1.288 63.411 62.100 0.039 0.000 1.139 161 T CB -0.322 68.559 68.868 0.021 0.000 0.871 161 T HN 0.499 nan 8.240 nan 0.000 0.454 162 R N 0.147 120.669 120.500 0.036 0.000 2.073 162 R HA 0.110 4.453 4.340 0.004 0.000 0.234 162 R C 2.546 178.954 176.300 0.179 0.000 1.134 162 R CA 1.555 57.709 56.100 0.089 0.000 0.952 162 R CB -0.326 30.002 30.300 0.047 0.000 0.850 162 R HN 0.315 nan 8.270 nan 0.000 0.433 163 M N 0.483 120.137 119.600 0.089 0.000 2.319 163 M HA -0.072 4.411 4.480 0.004 0.000 0.265 163 M C 1.911 178.304 176.300 0.154 0.000 1.068 163 M CA 1.441 56.791 55.300 0.084 0.000 1.118 163 M CB -0.640 31.922 32.600 -0.063 0.000 1.395 163 M HN 0.140 nan 8.290 nan 0.000 0.435 164 Q N 0.119 119.984 119.800 0.109 0.000 2.135 164 Q HA -0.148 4.195 4.340 0.004 0.000 0.204 164 Q C 2.105 178.158 176.000 0.088 0.000 0.981 164 Q CA 2.064 57.920 55.803 0.088 0.000 0.856 164 Q CB -0.285 28.493 28.738 0.066 0.000 0.902 164 Q HN 0.661 nan 8.270 nan 0.000 0.425 165 S N -0.477 115.281 115.700 0.096 0.000 2.469 165 S HA -0.097 4.375 4.470 0.004 0.000 0.238 165 S C 1.254 175.779 174.600 -0.124 0.000 0.998 165 S CA 0.659 58.852 58.200 -0.012 0.000 0.957 165 S CB -0.261 62.906 63.200 -0.056 0.000 0.764 165 S HN 0.319 nan 8.310 nan 0.000 0.514 166 F N 1.804 121.737 119.950 -0.028 0.000 2.765 166 F HA 0.389 4.918 4.527 0.003 0.000 0.302 166 F C 1.900 177.686 175.800 -0.023 0.000 1.111 166 F CA 0.181 58.162 58.000 -0.032 0.000 1.359 166 F CB -0.011 38.956 39.000 -0.055 0.000 1.097 166 F HN 0.394 nan 8.300 nan 0.000 0.577 167 G N 0.791 109.656 108.800 0.109 0.000 2.143 167 G HA2 -0.311 3.651 3.960 0.004 0.000 0.248 167 G HA3 -0.311 3.651 3.960 0.004 0.000 0.248 167 G C 0.295 175.242 174.900 0.078 0.000 0.991 167 G CA -0.261 44.882 45.100 0.072 0.000 0.689 167 G HN 0.231 nan 8.290 nan 0.000 0.522 168 M N 0.193 119.846 119.600 0.088 0.000 2.211 168 M HA 0.266 4.749 4.480 0.004 0.000 0.356 168 M C 0.768 177.100 176.300 0.053 0.000 1.216 168 M CA -0.150 55.185 55.300 0.058 0.000 1.134 168 M CB 1.096 33.707 32.600 0.018 0.000 1.564 168 M HN 0.213 nan 8.290 nan 0.000 0.463 169 K N 2.744 123.176 120.400 0.053 0.000 2.339 169 K HA 0.186 4.508 4.320 0.004 0.000 0.286 169 K C -0.671 175.957 176.600 0.047 0.000 1.050 169 K CA -0.208 56.107 56.287 0.046 0.000 0.956 169 K CB 0.595 33.121 32.500 0.043 0.000 0.990 169 K HN 0.744 nan 8.250 nan 0.000 0.475 170 T N 3.939 118.519 114.554 0.044 0.000 2.772 170 T HA 0.481 4.834 4.350 0.004 0.000 0.288 170 T C 0.255 174.979 174.700 0.040 0.000 0.994 170 T CA -0.939 61.191 62.100 0.050 0.000 0.951 170 T CB 0.112 69.018 68.868 0.064 0.000 0.933 170 T HN 0.596 nan 8.240 nan 0.000 0.447 171 I N -0.042 120.548 120.570 0.035 0.000 2.957 171 I HA 1.024 5.196 4.170 0.004 0.000 0.310 171 I C 0.157 176.287 176.117 0.023 0.000 1.063 171 I CA -1.256 60.053 61.300 0.015 0.000 1.033 171 I CB 2.061 40.058 38.000 -0.006 0.000 1.230 171 I HN 0.904 nan 8.210 nan 0.000 0.447 172 G N 1.326 110.137 108.800 0.018 0.000 2.427 172 G HA2 0.473 4.436 3.960 0.004 0.000 0.306 172 G HA3 0.473 4.436 3.960 0.004 0.000 0.306 172 G C -2.575 172.379 174.900 0.091 0.000 1.280 172 G CA -0.518 44.605 45.100 0.039 0.000 0.837 172 G HN 0.830 nan 8.290 nan 0.000 0.482 173 Y N 0.776 121.043 120.300 -0.055 0.000 2.442 173 Y HA 0.656 5.208 4.550 0.004 0.000 0.330 173 Y C -2.090 173.799 175.900 -0.019 0.000 1.100 173 Y CA -1.166 56.897 58.100 -0.061 0.000 1.034 173 Y CB 2.513 40.903 38.460 -0.117 0.000 1.285 173 Y HN 0.617 nan 8.280 nan 0.000 0.440 174 D N 7.509 127.376 120.400 -0.889 0.000 2.966 174 D HA 0.325 4.968 4.640 0.004 0.000 0.222 174 D C -2.455 173.361 176.300 -0.807 0.000 1.292 174 D CA -1.806 51.761 54.000 -0.722 0.000 0.907 174 D CB 3.212 43.853 40.800 -0.264 0.000 1.621 174 D HN 0.313 nan 8.370 nan 0.000 0.557 175 P HA 0.048 nan 4.420 nan 0.000 0.220 175 P C 1.482 178.696 177.300 -0.143 0.000 1.148 175 P CA 0.756 63.677 63.100 -0.299 0.000 0.803 175 P CB 0.610 32.247 31.700 -0.104 0.000 0.782 176 I N -1.724 118.768 120.570 -0.130 0.000 3.265 176 I HA 0.034 4.207 4.170 0.004 0.000 0.282 176 I C 0.786 176.870 176.117 -0.055 0.000 1.207 176 I CA 0.078 61.338 61.300 -0.066 0.000 1.449 176 I CB -0.018 37.955 38.000 -0.045 0.000 1.121 176 I HN -0.186 nan 8.210 nan 0.000 0.442 177 I N 2.583 123.109 120.570 -0.073 0.000 2.396 177 I HA 0.048 4.221 4.170 0.004 0.000 0.289 177 I C 0.999 177.086 176.117 -0.051 0.000 1.056 177 I CA 0.126 61.405 61.300 -0.035 0.000 1.365 177 I CB 0.758 38.762 38.000 0.006 0.000 1.407 177 I HN 0.135 nan 8.210 nan 0.000 0.509 178 S N 7.748 123.425 115.700 -0.038 0.000 2.579 178 S HA 0.221 4.693 4.470 0.004 0.000 0.275 178 S C -1.724 172.834 174.600 -0.069 0.000 1.345 178 S CA -0.849 57.325 58.200 -0.044 0.000 1.031 178 S CB 0.676 63.855 63.200 -0.035 0.000 0.892 178 S HN 0.426 nan 8.310 nan 0.000 0.529 179 P HA -0.085 nan 4.420 nan 0.000 0.217 179 P C 0.923 178.154 177.300 -0.115 0.000 1.148 179 P CA 1.238 64.289 63.100 -0.082 0.000 0.828 179 P CB 0.015 31.684 31.700 -0.052 0.000 0.783 180 E N -0.997 119.148 120.200 -0.092 0.000 2.107 180 E HA -0.083 4.270 4.350 0.004 0.000 0.191 180 E C 2.015 178.537 176.600 -0.131 0.000 0.982 180 E CA 0.708 57.052 56.400 -0.094 0.000 0.809 180 E CB -1.112 28.554 29.700 -0.058 0.000 0.756 180 E HN 0.007 nan 8.360 nan 0.000 0.459 181 V N 1.129 120.970 119.914 -0.122 0.000 2.307 181 V HA -0.269 3.854 4.120 0.004 0.000 0.245 181 V C 2.366 178.205 176.094 -0.424 0.000 1.045 181 V CA 1.996 64.219 62.300 -0.129 0.000 1.024 181 V CB -0.778 31.035 31.823 -0.016 0.000 0.651 181 V HN 0.411 nan 8.190 nan 0.000 0.449 182 S N 1.148 116.532 115.700 -0.528 0.000 2.383 182 S HA -0.129 4.343 4.470 0.004 0.000 0.227 182 S C 2.101 176.174 174.600 -0.879 0.000 1.026 182 S CA 1.271 58.839 58.200 -1.054 0.000 0.981 182 S CB -0.556 62.366 63.200 -0.464 0.000 0.818 182 S HN 0.563 nan 8.310 nan 0.000 0.472 183 A N 2.306 124.864 122.820 -0.438 0.000 1.978 183 A HA -0.057 4.265 4.320 0.004 0.000 0.220 183 A C 2.512 179.943 177.584 -0.256 0.000 1.170 183 A CA 2.033 53.906 52.037 -0.274 0.000 0.636 183 A CB -1.306 17.598 19.000 -0.161 0.000 0.810 183 A HN 0.907 nan 8.150 nan 0.000 0.448 184 S N -0.200 115.328 115.700 -0.286 0.000 2.474 184 S HA -0.064 4.409 4.470 0.004 0.000 0.235 184 S C 0.987 175.574 174.600 -0.021 0.000 0.997 184 S CA 1.057 59.183 58.200 -0.123 0.000 0.949 184 S CB -0.689 62.481 63.200 -0.051 0.000 0.766 184 S HN 0.913 nan 8.310 nan 0.000 0.517 185 F N -0.537 119.404 119.950 -0.015 0.000 2.791 185 F HA 0.761 5.291 4.527 0.005 0.000 0.308 185 F C 1.148 176.941 175.800 -0.013 0.000 1.138 185 F CA -0.923 57.067 58.000 -0.016 0.000 1.294 185 F CB -0.203 38.785 39.000 -0.021 0.000 0.975 185 F HN 0.146 nan 8.300 nan 0.000 0.512 186 G N 0.810 109.587 108.800 -0.039 0.000 2.179 186 G HA2 -0.228 3.734 3.960 0.004 0.000 0.257 186 G HA3 -0.228 3.734 3.960 0.004 0.000 0.257 186 G C -0.353 174.539 174.900 -0.013 0.000 1.010 186 G CA 0.228 45.320 45.100 -0.013 0.000 0.736 186 G HN 0.440 nan 8.290 nan 0.000 0.513 187 V N 0.876 120.734 119.914 -0.093 0.000 2.347 187 V HA 0.397 4.520 4.120 0.004 0.000 0.280 187 V C 0.619 176.656 176.094 -0.095 0.000 1.021 187 V CA -0.550 61.723 62.300 -0.044 0.000 0.847 187 V CB 1.773 33.628 31.823 0.052 0.000 0.990 187 V HN 0.474 nan 8.190 nan 0.000 0.444 188 Q N 4.304 124.076 119.800 -0.047 0.000 2.295 188 Q HA 0.259 4.602 4.340 0.004 0.000 0.259 188 Q C -0.328 175.654 176.000 -0.030 0.000 0.976 188 Q CA -0.215 55.561 55.803 -0.046 0.000 0.923 188 Q CB 0.767 29.487 28.738 -0.030 0.000 1.185 188 Q HN 0.690 nan 8.270 nan 0.000 0.410 189 Q N 3.492 123.274 119.800 -0.030 0.000 2.259 189 Q HA 0.487 4.830 4.340 0.004 0.000 0.249 189 Q C -0.759 175.246 176.000 0.009 0.000 0.914 189 Q CA -0.043 55.765 55.803 0.010 0.000 0.904 189 Q CB 1.133 29.885 28.738 0.023 0.000 1.213 189 Q HN 0.590 nan 8.270 nan 0.000 0.428 190 L N 2.331 123.561 121.223 0.012 0.000 2.359 190 L HA 0.582 4.925 4.340 0.004 0.000 0.256 190 L C -2.421 174.392 176.870 -0.095 0.000 1.026 190 L CA -2.607 52.208 54.840 -0.042 0.000 0.828 190 L CB 1.953 43.964 42.059 -0.080 0.000 1.406 190 L HN 0.446 nan 8.230 nan 0.000 0.413 191 P HA 0.162 nan 4.420 nan 0.000 0.272 191 P C 0.783 177.834 177.300 -0.415 0.000 1.223 191 P CA -0.289 62.625 63.100 -0.310 0.000 0.784 191 P CB 0.700 32.280 31.700 -0.200 0.000 0.923 192 L N 1.349 122.218 121.223 -0.591 0.000 2.043 192 L HA -0.245 4.098 4.340 0.004 0.000 0.212 192 L C 2.392 178.850 176.870 -0.686 0.000 1.075 192 L CA 1.752 56.175 54.840 -0.695 0.000 0.752 192 L CB -0.809 40.959 42.059 -0.485 0.000 0.891 192 L HN 0.552 nan 8.230 nan 0.000 0.432 193 E N 0.549 120.593 120.200 -0.260 0.000 2.209 193 E HA -0.266 4.086 4.350 0.004 0.000 0.196 193 E C 1.429 177.982 176.600 -0.077 0.000 0.993 193 E CA 1.532 57.913 56.400 -0.031 0.000 0.819 193 E CB -0.365 29.347 29.700 0.021 0.000 0.745 193 E HN 0.652 nan 8.360 nan 0.000 0.477 194 E N 0.324 120.423 120.200 -0.168 0.000 2.385 194 E HA 0.097 4.449 4.350 0.004 0.000 0.194 194 E C 2.252 178.758 176.600 -0.157 0.000 1.013 194 E CA 0.176 56.506 56.400 -0.117 0.000 0.866 194 E CB 0.062 29.703 29.700 -0.098 0.000 0.832 194 E HN 0.334 nan 8.360 nan 0.000 0.500 195 I N -0.026 120.345 120.570 -0.332 0.000 2.277 195 I HA -0.182 3.990 4.170 0.004 0.000 0.243 195 I C 1.937 177.927 176.117 -0.211 0.000 1.094 195 I CA 0.984 62.081 61.300 -0.338 0.000 1.393 195 I CB -0.289 37.382 38.000 -0.549 0.000 1.078 195 I HN 0.187 nan 8.210 nan 0.000 0.417 196 W N 2.139 123.416 121.300 -0.038 0.000 2.302 196 W HA -0.184 4.478 4.660 0.004 0.000 0.320 196 W C -0.364 176.142 176.519 -0.022 0.000 1.241 196 W CA 0.634 57.954 57.345 -0.041 0.000 1.264 196 W CB -2.247 27.179 29.460 -0.057 0.000 1.154 196 W HN 0.138 nan 8.180 nan 0.000 0.483 197 P HA -0.064 nan 4.420 nan 0.000 0.237 197 P C 1.159 178.505 177.300 0.077 0.000 1.178 197 P CA 1.338 64.511 63.100 0.121 0.000 0.766 197 P CB -0.205 31.549 31.700 0.091 0.000 0.876 198 L N -1.483 119.776 121.223 0.060 0.000 2.416 198 L HA 0.110 4.453 4.340 0.004 0.000 0.216 198 L C 1.142 178.046 176.870 0.057 0.000 1.098 198 L CA 0.153 55.018 54.840 0.042 0.000 0.840 198 L CB -0.268 41.800 42.059 0.015 0.000 0.981 198 L HN -0.100 nan 8.230 nan 0.000 0.462 199 C N 0.733 120.078 119.300 0.075 0.000 2.452 199 C HA 0.117 4.580 4.460 0.004 0.000 0.379 199 C C 1.514 176.548 174.990 0.073 0.000 1.275 199 C CA -0.855 58.218 59.018 0.091 0.000 2.056 199 C CB 0.917 28.723 27.740 0.111 0.000 2.506 199 C HN 0.386 nan 8.230 nan 0.000 0.560 200 D N 0.388 120.843 120.400 0.092 0.000 2.240 200 D HA 0.107 4.749 4.640 0.004 0.000 0.206 200 D C -0.104 176.041 176.300 -0.259 0.000 0.963 200 D CA 1.322 55.301 54.000 -0.035 0.000 0.863 200 D CB 0.278 41.136 40.800 0.097 0.000 0.973 200 D HN 0.508 nan 8.370 nan 0.000 0.501 201 F N 0.150 120.129 119.950 0.048 0.000 2.576 201 F HA 0.489 5.019 4.527 0.004 0.000 0.313 201 F C -0.154 175.677 175.800 0.052 0.000 1.078 201 F CA -0.969 57.058 58.000 0.045 0.000 0.921 201 F CB 2.272 41.287 39.000 0.024 0.000 1.232 201 F HN -0.382 nan 8.300 nan 0.000 0.459 202 I N 1.559 122.266 120.570 0.228 0.000 2.533 202 I HA 0.451 4.623 4.170 0.004 0.000 0.290 202 I C -0.663 175.523 176.117 0.114 0.000 1.056 202 I CA -0.528 60.865 61.300 0.154 0.000 1.057 202 I CB 2.439 40.527 38.000 0.146 0.000 1.240 202 I HN 0.503 nan 8.210 nan 0.000 0.423 203 T N 5.633 120.233 114.554 0.077 0.000 2.886 203 T HA 0.636 4.989 4.350 0.004 0.000 0.292 203 T C -1.009 173.612 174.700 -0.132 0.000 1.012 203 T CA -0.539 61.554 62.100 -0.011 0.000 0.982 203 T CB 1.433 70.355 68.868 0.090 0.000 1.018 203 T HN 0.414 nan 8.240 nan 0.000 0.451 204 V N 3.541 123.250 119.914 -0.343 0.000 2.435 204 V HA 0.679 4.802 4.120 0.004 0.000 0.290 204 V C -0.524 175.153 176.094 -0.695 0.000 1.030 204 V CA -0.526 61.576 62.300 -0.329 0.000 0.881 204 V CB 1.439 33.168 31.823 -0.157 0.000 0.983 204 V HN 0.995 nan 8.190 nan 0.000 0.445 205 H N 3.412 122.477 119.070 -0.009 0.000 2.716 205 H HA 0.347 4.905 4.556 0.004 0.000 0.230 205 H C 0.259 175.575 175.328 -0.020 0.000 1.401 205 H CA 0.297 56.331 56.048 -0.022 0.000 1.168 205 H CB 1.029 30.772 29.762 -0.031 0.000 1.935 205 H HN 0.955 nan 8.280 nan 0.000 0.538 206 T N -1.161 113.410 114.554 0.029 0.000 2.950 206 T HA 0.521 4.873 4.350 0.004 0.000 0.288 206 T C -2.503 172.206 174.700 0.015 0.000 1.035 206 T CA -2.070 60.044 62.100 0.023 0.000 1.028 206 T CB 2.662 71.541 68.868 0.018 0.000 1.109 206 T HN -0.031 nan 8.240 nan 0.000 0.514 207 P HA 0.263 nan 4.420 nan 0.000 0.272 207 P C -0.813 176.495 177.300 0.013 0.000 1.240 207 P CA -0.703 62.406 63.100 0.016 0.000 0.791 207 P CB 0.374 32.084 31.700 0.016 0.000 0.978 208 L N 1.903 123.135 121.223 0.014 0.000 2.260 208 L HA 0.372 4.715 4.340 0.004 0.000 0.289 208 L C -0.715 176.166 176.870 0.019 0.000 1.057 208 L CA 0.194 55.042 54.840 0.015 0.000 0.811 208 L CB -0.670 41.398 42.059 0.015 0.000 1.184 208 L HN 0.235 nan 8.230 nan 0.000 0.429 209 L N 5.720 126.956 121.223 0.020 0.000 2.409 209 L HA 0.548 4.890 4.340 0.004 0.000 0.255 209 L C -1.722 175.162 176.870 0.023 0.000 1.027 209 L CA -1.684 53.169 54.840 0.022 0.000 0.834 209 L CB 1.713 43.785 42.059 0.023 0.000 1.426 209 L HN 0.244 nan 8.230 nan 0.000 0.411 210 P HA -0.189 nan 4.420 nan 0.000 0.216 210 P C 1.372 178.689 177.300 0.027 0.000 1.154 210 P CA 1.656 64.769 63.100 0.022 0.000 0.865 210 P CB 0.105 31.818 31.700 0.021 0.000 0.789 211 S N -1.950 113.770 115.700 0.032 0.000 2.515 211 S HA -0.076 4.396 4.470 0.004 0.000 0.231 211 S C 1.571 176.202 174.600 0.051 0.000 0.987 211 S CA 1.496 59.722 58.200 0.043 0.000 0.936 211 S CB -1.587 61.642 63.200 0.049 0.000 0.766 211 S HN 0.318 nan 8.310 nan 0.000 0.528 212 T N -2.085 112.494 114.554 0.041 0.000 3.044 212 T HA 0.216 4.569 4.350 0.004 0.000 0.260 212 T C 0.290 175.006 174.700 0.027 0.000 1.019 212 T CA -0.308 61.818 62.100 0.042 0.000 0.921 212 T CB -0.183 68.707 68.868 0.036 0.000 1.053 212 T HN 0.183 nan 8.240 nan 0.000 0.533 213 T N 2.566 117.133 114.554 0.023 0.000 2.779 213 T HA 0.490 4.842 4.350 0.004 0.000 0.296 213 T C 1.296 176.002 174.700 0.011 0.000 0.938 213 T CA 0.435 62.544 62.100 0.015 0.000 1.119 213 T CB 0.392 69.270 68.868 0.016 0.000 0.891 213 T HN 0.731 nan 8.240 nan 0.000 0.526 214 G N 2.692 111.494 108.800 0.003 0.000 2.221 214 G HA2 -0.250 3.712 3.960 0.004 0.000 0.265 214 G HA3 -0.250 3.712 3.960 0.004 0.000 0.265 214 G C 0.837 175.722 174.900 -0.024 0.000 1.041 214 G CA 0.250 45.344 45.100 -0.010 0.000 0.807 214 G HN 0.688 nan 8.290 nan 0.000 0.502 215 L N -0.782 120.440 121.223 -0.000 0.000 2.021 215 L HA 0.116 4.459 4.340 0.004 0.000 0.215 215 L C 1.651 178.499 176.870 -0.036 0.000 1.074 215 L CA 1.889 56.753 54.840 0.040 0.000 0.760 215 L CB -0.132 41.975 42.059 0.079 0.000 0.889 215 L HN 0.466 nan 8.230 nan 0.000 0.433 216 L N 0.467 121.607 121.223 -0.137 0.000 2.257 216 L HA 0.297 4.639 4.340 0.004 0.000 0.290 216 L C -0.332 176.370 176.870 -0.280 0.000 1.044 216 L CA -0.443 54.148 54.840 -0.415 0.000 0.810 216 L CB 0.726 42.476 42.059 -0.514 0.000 1.193 216 L HN 0.445 nan 8.230 nan 0.000 0.425 217 N N 0.226 118.748 118.700 -0.298 0.000 3.418 217 N HA 0.195 4.937 4.740 0.004 0.000 0.316 217 N C 0.040 175.575 175.510 0.042 0.000 1.601 217 N CA -0.765 52.259 53.050 -0.043 0.000 0.805 217 N CB 0.405 38.862 38.487 -0.050 0.000 1.873 217 N HN 0.215 nan 8.380 nan 0.000 0.615 218 D N -0.548 119.885 120.400 0.055 0.000 2.144 218 D HA -0.181 4.462 4.640 0.004 0.000 0.199 218 D C 0.972 177.262 176.300 -0.017 0.000 0.984 218 D CA 1.004 55.038 54.000 0.057 0.000 0.834 218 D CB -0.019 40.788 40.800 0.012 0.000 0.955 218 D HN 0.603 nan 8.370 nan 0.000 0.465 219 N N 0.990 119.640 118.700 -0.083 0.000 2.142 219 N HA -0.134 4.608 4.740 0.004 0.000 0.186 219 N C 1.814 177.167 175.510 -0.261 0.000 1.023 219 N CA 1.981 54.954 53.050 -0.128 0.000 0.852 219 N CB 0.182 38.605 38.487 -0.107 0.000 0.998 219 N HN 0.197 nan 8.380 nan 0.000 0.424 220 T N -2.237 112.047 114.554 -0.450 0.000 2.937 220 T HA 0.025 4.377 4.350 0.004 0.000 0.260 220 T C 1.870 176.083 174.700 -0.811 0.000 1.051 220 T CA 0.320 61.848 62.100 -0.953 0.000 1.141 220 T CB -0.691 67.300 68.868 -1.461 0.000 0.879 220 T HN 0.008 nan 8.240 nan 0.000 0.459 221 F N 2.642 122.325 119.950 -0.444 0.000 2.161 221 F HA 0.138 4.667 4.527 0.004 0.000 0.300 221 F C 2.878 178.556 175.800 -0.204 0.000 1.089 221 F CA 0.546 58.380 58.000 -0.277 0.000 1.282 221 F CB -0.941 37.945 39.000 -0.190 0.000 1.010 221 F HN 0.283 nan 8.300 nan 0.000 0.485 222 A N -0.752 122.059 122.820 -0.015 0.000 2.019 222 A HA -0.215 4.107 4.320 0.004 0.000 0.219 222 A C 2.018 179.579 177.584 -0.037 0.000 1.164 222 A CA 1.594 53.616 52.037 -0.025 0.000 0.644 222 A CB -0.600 18.376 19.000 -0.040 0.000 0.805 222 A HN 0.515 nan 8.150 nan 0.000 0.449 223 Q N -1.526 118.215 119.800 -0.099 0.000 2.408 223 Q HA 0.104 4.446 4.340 0.004 0.000 0.205 223 Q C 0.301 176.340 176.000 0.065 0.000 0.919 223 Q CA -0.276 55.512 55.803 -0.025 0.000 0.932 223 Q CB 0.086 28.795 28.738 -0.048 0.000 1.058 223 Q HN 0.655 nan 8.270 nan 0.000 0.517 224 C N 1.860 121.180 119.300 0.034 0.000 2.649 224 C HA 0.142 4.604 4.460 0.004 0.000 0.377 224 C C 0.810 175.850 174.990 0.083 0.000 1.321 224 C CA -0.754 58.328 59.018 0.107 0.000 2.368 224 C CB 0.159 27.962 27.740 0.104 0.000 2.597 224 C HN 0.319 nan 8.230 nan 0.000 0.678 225 K N 1.550 121.998 120.400 0.081 0.000 2.401 225 K HA 0.075 4.398 4.320 0.004 0.000 0.278 225 K C 0.204 176.822 176.600 0.030 0.000 1.018 225 K CA 0.055 56.370 56.287 0.047 0.000 0.981 225 K CB 0.350 32.873 32.500 0.039 0.000 0.933 225 K HN 0.591 nan 8.250 nan 0.000 0.477 226 K N 2.813 123.221 120.400 0.015 0.000 2.447 226 K HA 0.021 4.344 4.320 0.004 0.000 0.281 226 K C 0.336 176.926 176.600 -0.017 0.000 1.031 226 K CA 1.148 57.435 56.287 -0.001 0.000 1.019 226 K CB 0.070 32.567 32.500 -0.006 0.000 0.918 226 K HN 0.871 nan 8.250 nan 0.000 0.476 227 G N 2.308 111.089 108.800 -0.030 0.000 2.144 227 G HA2 -0.241 3.722 3.960 0.004 0.000 0.218 227 G HA3 -0.241 3.722 3.960 0.004 0.000 0.218 227 G C -0.019 174.824 174.900 -0.094 0.000 0.988 227 G CA -0.057 45.008 45.100 -0.058 0.000 0.659 227 G HN 0.624 nan 8.290 nan 0.000 0.522 228 V N 0.652 120.532 119.914 -0.056 0.000 2.872 228 V HA 0.505 4.628 4.120 0.004 0.000 0.307 228 V C 0.880 176.907 176.094 -0.111 0.000 1.072 228 V CA 0.270 62.522 62.300 -0.080 0.000 1.148 228 V CB 0.528 32.377 31.823 0.043 0.000 0.954 228 V HN 0.417 nan 8.190 nan 0.000 0.490 229 R N 4.326 124.679 120.500 -0.244 0.000 2.445 229 R HA 0.715 5.058 4.340 0.004 0.000 0.308 229 R C -1.366 174.944 176.300 0.017 0.000 0.961 229 R CA -0.649 55.350 56.100 -0.168 0.000 0.862 229 R CB 2.077 32.154 30.300 -0.373 0.000 1.144 229 R HN 0.585 nan 8.270 nan 0.000 0.447 230 V N 2.955 122.921 119.914 0.085 0.000 2.680 230 V HA 0.499 4.622 4.120 0.004 0.000 0.309 230 V C -0.442 175.702 176.094 0.084 0.000 1.052 230 V CA -0.891 61.475 62.300 0.110 0.000 0.908 230 V CB 2.229 34.139 31.823 0.144 0.000 1.001 230 V HN 0.425 nan 8.190 nan 0.000 0.431 231 V N 2.888 122.835 119.914 0.055 0.000 2.487 231 V HA 0.534 4.656 4.120 0.004 0.000 0.298 231 V C -0.558 175.494 176.094 -0.071 0.000 1.028 231 V CA -0.555 61.748 62.300 0.005 0.000 0.860 231 V CB 1.939 33.777 31.823 0.025 0.000 0.991 231 V HN 0.890 nan 8.190 nan 0.000 0.427 232 N N 2.938 121.573 118.700 -0.108 0.000 2.623 232 N HA 0.320 5.062 4.740 0.004 0.000 0.256 232 N C -0.432 174.955 175.510 -0.205 0.000 1.045 232 N CA -0.321 52.626 53.050 -0.173 0.000 0.863 232 N CB 1.245 39.630 38.487 -0.170 0.000 1.182 232 N HN 0.640 nan 8.380 nan 0.000 0.523 233 C N 2.462 121.650 119.300 -0.186 0.000 2.647 233 C HA 0.609 5.071 4.460 0.004 0.000 0.296 233 C C 1.570 176.475 174.990 -0.140 0.000 1.403 233 C CA -0.095 58.832 59.018 -0.152 0.000 1.781 233 C CB -1.668 26.047 27.740 -0.042 0.000 2.464 233 C HN 0.781 nan 8.230 nan 0.000 0.559 234 A N 0.948 123.661 122.820 -0.179 0.000 2.453 234 A HA 0.552 4.874 4.320 0.004 0.000 0.225 234 A C 0.617 178.124 177.584 -0.128 0.000 2.127 234 A CA 0.529 52.495 52.037 -0.119 0.000 0.864 234 A CB 0.290 19.216 19.000 -0.125 0.000 1.440 234 A HN 0.372 nan 8.150 nan 0.000 0.566 235 R N -0.834 119.595 120.500 -0.118 0.000 2.651 235 R HA 0.452 4.794 4.340 0.004 0.000 0.278 235 R C -0.345 175.895 176.300 -0.099 0.000 1.010 235 R CA -0.121 55.925 56.100 -0.089 0.000 0.896 235 R CB 1.232 31.517 30.300 -0.025 0.000 1.211 235 R HN 0.566 nan 8.270 nan 0.000 0.456 236 G N -0.397 108.353 108.800 -0.083 0.000 2.340 236 G HA2 0.357 4.319 3.960 0.004 0.000 0.245 236 G HA3 0.357 4.319 3.960 0.004 0.000 0.245 236 G C 0.889 175.778 174.900 -0.018 0.000 1.294 236 G CA 0.876 45.936 45.100 -0.066 0.000 0.896 236 G HN 0.754 nan 8.290 nan 0.000 0.522 237 G N 1.547 110.337 108.800 -0.017 0.000 2.259 237 G HA2 -0.290 3.673 3.960 0.004 0.000 0.217 237 G HA3 -0.290 3.673 3.960 0.004 0.000 0.217 237 G C 1.375 176.272 174.900 -0.005 0.000 1.001 237 G CA 0.357 45.460 45.100 0.004 0.000 0.627 237 G HN 0.635 nan 8.290 nan 0.000 0.501 238 I N 0.939 121.495 120.570 -0.023 0.000 2.252 238 I HA -0.019 4.153 4.170 0.004 0.000 0.245 238 I C 1.128 177.230 176.117 -0.024 0.000 1.102 238 I CA 1.092 62.379 61.300 -0.022 0.000 1.385 238 I CB -0.180 37.797 38.000 -0.038 0.000 1.064 238 I HN 0.075 nan 8.210 nan 0.000 0.414 239 V N 1.734 121.631 119.914 -0.029 0.000 2.406 239 V HA 0.058 4.181 4.120 0.004 0.000 0.272 239 V C -0.279 175.831 176.094 0.027 0.000 1.043 239 V CA -0.639 61.658 62.300 -0.005 0.000 0.915 239 V CB 1.118 32.949 31.823 0.014 0.000 0.988 239 V HN 0.189 nan 8.190 nan 0.000 0.466 240 D N 3.470 123.898 120.400 0.047 0.000 2.371 240 D HA 0.077 4.719 4.640 0.004 0.000 0.256 240 D C 1.128 177.472 176.300 0.073 0.000 1.193 240 D CA 0.083 54.114 54.000 0.052 0.000 0.881 240 D CB 0.947 41.775 40.800 0.046 0.000 1.143 240 D HN 0.649 nan 8.370 nan 0.000 0.473 241 E N 2.273 122.505 120.200 0.054 0.000 2.106 241 E HA -0.086 4.266 4.350 0.004 0.000 0.192 241 E C 2.048 178.665 176.600 0.028 0.000 0.984 241 E CA 0.767 57.199 56.400 0.053 0.000 0.806 241 E CB 0.046 29.789 29.700 0.072 0.000 0.750 241 E HN 0.725 nan 8.360 nan 0.000 0.458 242 G N 1.286 110.100 108.800 0.023 0.000 2.418 242 G HA2 -0.242 3.721 3.960 0.004 0.000 0.217 242 G HA3 -0.242 3.721 3.960 0.004 0.000 0.217 242 G C 1.689 176.576 174.900 -0.021 0.000 1.158 242 G CA 0.818 45.919 45.100 0.001 0.000 0.771 242 G HN 0.332 nan 8.290 nan 0.000 0.545 243 A N 0.418 123.242 122.820 0.007 0.000 1.898 243 A HA 0.093 4.416 4.320 0.004 0.000 0.216 243 A C 2.330 179.825 177.584 -0.149 0.000 1.181 243 A CA 1.630 53.669 52.037 0.003 0.000 0.620 243 A CB -0.426 18.666 19.000 0.153 0.000 0.819 243 A HN 0.439 nan 8.150 nan 0.000 0.442 244 L N -0.656 120.524 121.223 -0.072 0.000 2.046 244 L HA -0.107 4.235 4.340 0.004 0.000 0.208 244 L C 2.211 178.903 176.870 -0.296 0.000 1.077 244 L CA 2.065 56.766 54.840 -0.230 0.000 0.747 244 L CB -0.708 41.346 42.059 -0.008 0.000 0.896 244 L HN 0.346 nan 8.230 nan 0.000 0.432 245 L N -0.342 120.779 121.223 -0.171 0.000 2.046 245 L HA -0.162 4.180 4.340 0.004 0.000 0.208 245 L C 2.674 179.431 176.870 -0.189 0.000 1.077 245 L CA 1.661 56.402 54.840 -0.164 0.000 0.747 245 L CB -0.637 41.380 42.059 -0.071 0.000 0.896 245 L HN 0.239 nan 8.230 nan 0.000 0.432 246 R N -0.661 119.734 120.500 -0.176 0.000 2.096 246 R HA -0.113 4.230 4.340 0.004 0.000 0.235 246 R C 2.218 178.372 176.300 -0.243 0.000 1.127 246 R CA 1.242 57.244 56.100 -0.164 0.000 0.968 246 R CB -0.563 29.662 30.300 -0.125 0.000 0.861 246 R HN 0.544 nan 8.270 nan 0.000 0.440 247 A N 0.929 123.499 122.820 -0.417 0.000 1.930 247 A HA -0.091 4.232 4.320 0.004 0.000 0.217 247 A C 2.126 179.485 177.584 -0.374 0.000 1.175 247 A CA 0.964 52.685 52.037 -0.528 0.000 0.627 247 A CB -0.377 17.904 19.000 -1.199 0.000 0.815 247 A HN 0.167 nan 8.150 nan 0.000 0.443 248 L N -0.867 120.128 121.223 -0.380 0.000 2.056 248 L HA -0.242 4.101 4.340 0.004 0.000 0.207 248 L C 2.866 179.627 176.870 -0.181 0.000 1.078 248 L CA 1.504 56.132 54.840 -0.352 0.000 0.749 248 L CB -0.505 41.173 42.059 -0.635 0.000 0.901 248 L HN 0.465 nan 8.230 nan 0.000 0.433 249 Q N -0.572 119.151 119.800 -0.128 0.000 2.124 249 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 249 Q C 2.324 178.305 176.000 -0.031 0.000 0.977 249 Q CA 1.919 57.712 55.803 -0.016 0.000 0.850 249 Q CB -0.075 28.648 28.738 -0.025 0.000 0.901 249 Q HN 0.596 nan 8.270 nan 0.000 0.429 250 S N -1.912 113.742 115.700 -0.076 0.000 2.503 250 S HA 0.201 4.673 4.470 0.004 0.000 0.217 250 S C 1.463 176.030 174.600 -0.056 0.000 0.999 250 S CA 0.448 58.611 58.200 -0.062 0.000 0.914 250 S CB 0.780 63.935 63.200 -0.076 0.000 0.782 250 S HN 0.508 nan 8.310 nan 0.000 0.520 251 G N 1.025 109.783 108.800 -0.070 0.000 2.175 251 G HA2 -0.358 3.605 3.960 0.004 0.000 0.244 251 G HA3 -0.358 3.605 3.960 0.004 0.000 0.244 251 G C 0.740 175.597 174.900 -0.071 0.000 0.982 251 G CA 0.588 45.654 45.100 -0.058 0.000 0.641 251 G HN 0.528 nan 8.290 nan 0.000 0.527 252 Q N 0.124 119.867 119.800 -0.095 0.000 2.096 252 Q HA 0.028 4.371 4.340 0.004 0.000 0.204 252 Q C 1.594 177.546 176.000 -0.080 0.000 0.982 252 Q CA 1.873 57.627 55.803 -0.081 0.000 0.850 252 Q CB -0.269 28.409 28.738 -0.099 0.000 0.901 252 Q HN 0.975 nan 8.270 nan 0.000 0.422 253 C N -0.314 118.890 119.300 -0.161 0.000 2.303 253 C HA 0.797 5.260 4.460 0.004 0.000 0.326 253 C C 1.263 176.186 174.990 -0.111 0.000 1.285 253 C CA -0.260 58.683 59.018 -0.125 0.000 1.675 253 C CB 0.517 28.121 27.740 -0.227 0.000 2.289 253 C HN 0.532 nan 8.230 nan 0.000 0.512 254 A N 3.986 126.759 122.820 -0.077 0.000 2.123 254 A HA 0.586 4.909 4.320 0.004 0.000 0.214 254 A C 0.996 178.561 177.584 -0.032 0.000 1.152 254 A CA 0.823 52.827 52.037 -0.054 0.000 0.728 254 A CB -0.303 18.662 19.000 -0.059 0.000 0.814 254 A HN 1.653 nan 8.150 nan 0.000 0.464 255 G N -2.752 106.023 108.800 -0.043 0.000 2.411 255 G HA2 0.643 4.605 3.960 0.004 0.000 0.295 255 G HA3 0.643 4.605 3.960 0.004 0.000 0.295 255 G C -1.240 173.660 174.900 0.000 0.000 1.542 255 G CA 0.125 45.221 45.100 -0.008 0.000 0.814 255 G HN 1.146 nan 8.290 nan 0.000 0.557 256 A N -0.778 122.051 122.820 0.016 0.000 2.572 256 A HA 1.051 5.373 4.320 0.004 0.000 0.295 256 A C -0.449 177.160 177.584 0.040 0.000 1.072 256 A CA 0.010 52.065 52.037 0.030 0.000 0.691 256 A CB 1.727 20.734 19.000 0.012 0.000 1.291 256 A HN 2.479 nan 8.150 nan 0.000 0.404 257 A N 1.360 124.199 122.820 0.032 0.000 2.335 257 A HA 0.717 5.039 4.320 0.004 0.000 0.304 257 A C -1.208 176.357 177.584 -0.032 0.000 1.118 257 A CA -0.268 51.782 52.037 0.020 0.000 0.757 257 A CB 0.507 19.524 19.000 0.028 0.000 1.188 257 A HN 0.837 nan 8.150 nan 0.000 0.460 258 L N 2.420 123.612 121.223 -0.052 0.000 2.372 258 L HA 0.356 4.699 4.340 0.004 0.000 0.274 258 L C 0.139 176.852 176.870 -0.261 0.000 0.988 258 L CA -0.474 54.234 54.840 -0.220 0.000 0.833 258 L CB 2.041 43.939 42.059 -0.269 0.000 1.236 258 L HN 0.868 nan 8.230 nan 0.000 0.410 259 D N 1.657 121.872 120.400 -0.309 0.000 2.354 259 D HA 0.073 4.716 4.640 0.004 0.000 0.209 259 D C 0.031 176.073 176.300 -0.431 0.000 1.015 259 D CA 0.498 54.352 54.000 -0.242 0.000 0.867 259 D CB 0.736 41.428 40.800 -0.181 0.000 0.933 259 D HN 0.226 nan 8.370 nan 0.000 0.520 260 V N -2.375 117.059 119.914 -0.799 0.000 3.007 260 V HA 0.723 4.846 4.120 0.004 0.000 0.311 260 V C -0.996 174.489 176.094 -1.014 0.000 1.120 260 V CA -1.061 60.826 62.300 -0.688 0.000 0.980 260 V CB 1.667 33.202 31.823 -0.480 0.000 1.033 260 V HN -0.119 nan 8.190 nan 0.000 0.429 261 F N 0.127 120.072 119.950 -0.009 0.000 2.613 261 F HA 0.620 5.148 4.527 0.003 0.000 0.310 261 F C 1.523 177.336 175.800 0.022 0.000 1.085 261 F CA -0.250 57.755 58.000 0.010 0.000 0.945 261 F CB 2.275 41.287 39.000 0.020 0.000 1.298 261 F HN 0.734 nan 8.300 nan 0.000 0.455 262 T N -3.112 111.559 114.554 0.196 0.000 2.881 262 T HA -0.112 4.241 4.350 0.004 0.000 0.270 262 T C 0.358 175.130 174.700 0.120 0.000 1.068 262 T CA 1.293 63.464 62.100 0.119 0.000 1.131 262 T CB -0.070 68.850 68.868 0.086 0.000 0.871 262 T HN 0.613 nan 8.240 nan 0.000 0.479 263 E N 0.305 120.593 120.200 0.147 0.000 2.234 263 E HA 0.384 4.737 4.350 0.004 0.000 0.266 263 E C -1.585 175.089 176.600 0.123 0.000 0.877 263 E CA -0.626 55.837 56.400 0.105 0.000 0.758 263 E CB 1.535 31.270 29.700 0.058 0.000 1.170 263 E HN 0.394 nan 8.360 nan 0.000 0.415 264 E N 4.285 124.552 120.200 0.111 0.000 2.220 264 E HA 0.318 4.670 4.350 0.004 0.000 0.256 264 E C -2.333 174.299 176.600 0.053 0.000 0.881 264 E CA -1.897 54.572 56.400 0.115 0.000 0.766 264 E CB 1.732 31.555 29.700 0.205 0.000 1.187 264 E HN 0.392 nan 8.360 nan 0.000 0.419 265 P HA 0.203 nan 4.420 nan 0.000 0.274 265 P C -2.586 174.662 177.300 -0.086 0.000 1.231 265 P CA -1.374 61.695 63.100 -0.051 0.000 0.790 265 P CB -0.011 31.654 31.700 -0.059 0.000 0.951 266 P HA 0.198 nan 4.420 nan 0.000 0.276 266 P C 0.225 177.452 177.300 -0.120 0.000 1.230 266 P CA -0.162 62.836 63.100 -0.169 0.000 0.776 266 P CB 1.346 32.834 31.700 -0.353 0.000 0.888 267 R N 0.592 121.056 120.500 -0.060 0.000 2.140 267 R HA 0.063 4.406 4.340 0.004 0.000 0.213 267 R C 0.641 176.917 176.300 -0.039 0.000 1.059 267 R CA 0.339 56.413 56.100 -0.043 0.000 1.000 267 R CB 0.081 30.368 30.300 -0.021 0.000 0.910 267 R HN 0.547 nan 8.270 nan 0.000 0.455 268 D N 1.126 121.507 120.400 -0.032 0.000 2.317 268 D HA 0.031 4.674 4.640 0.004 0.000 0.252 268 D C 0.431 176.710 176.300 -0.035 0.000 1.174 268 D CA 0.045 54.033 54.000 -0.019 0.000 0.866 268 D CB 0.903 41.705 40.800 0.003 0.000 1.127 268 D HN -0.110 nan 8.370 nan 0.000 0.467 269 R N 2.924 123.407 120.500 -0.027 0.000 2.397 269 R HA 0.183 4.526 4.340 0.004 0.000 0.241 269 R C 1.422 177.724 176.300 0.002 0.000 0.914 269 R CA -0.017 56.064 56.100 -0.032 0.000 1.071 269 R CB -0.228 30.052 30.300 -0.033 0.000 1.116 269 R HN 0.420 nan 8.270 nan 0.000 0.524 270 A N 1.535 124.365 122.820 0.018 0.000 1.883 270 A HA -0.129 4.193 4.320 0.004 0.000 0.217 270 A C 2.158 179.787 177.584 0.076 0.000 1.186 270 A CA 1.187 53.249 52.037 0.042 0.000 0.624 270 A CB -0.450 18.571 19.000 0.035 0.000 0.822 270 A HN 0.189 nan 8.150 nan 0.000 0.444 271 L N -0.826 120.440 121.223 0.071 0.000 2.005 271 L HA -0.144 4.198 4.340 0.004 0.000 0.207 271 L C 2.579 179.523 176.870 0.123 0.000 1.072 271 L CA 1.170 56.067 54.840 0.095 0.000 0.744 271 L CB -0.594 41.534 42.059 0.115 0.000 0.895 271 L HN 0.248 nan 8.230 nan 0.000 0.433 272 V N -0.055 119.915 119.914 0.094 0.000 2.324 272 V HA -0.321 3.801 4.120 0.004 0.000 0.250 272 V C 1.789 177.927 176.094 0.073 0.000 1.060 272 V CA 1.954 64.300 62.300 0.076 0.000 1.042 272 V CB -0.543 31.265 31.823 -0.026 0.000 0.650 272 V HN 0.460 nan 8.190 nan 0.000 0.450 273 D N -2.062 118.374 120.400 0.061 0.000 2.363 273 D HA -0.028 4.614 4.640 0.004 0.000 0.220 273 D C 1.027 177.366 176.300 0.064 0.000 0.994 273 D CA 0.308 54.336 54.000 0.047 0.000 0.890 273 D CB -0.314 40.498 40.800 0.021 0.000 0.906 273 D HN 0.460 nan 8.370 nan 0.000 0.530 274 H N 1.674 120.754 119.070 0.018 0.000 2.764 274 H HA -0.014 4.544 4.556 0.004 0.000 0.341 274 H C 1.304 176.646 175.328 0.024 0.000 1.072 274 H CA 0.472 56.529 56.048 0.014 0.000 1.444 274 H CB 1.033 30.800 29.762 0.008 0.000 1.458 274 H HN 0.177 nan 8.280 nan 0.000 0.572 275 E N 3.174 123.277 120.200 -0.162 0.000 2.204 275 E HA -0.194 4.158 4.350 0.004 0.000 0.195 275 E C 0.163 176.854 176.600 0.151 0.000 0.990 275 E CA 1.146 57.540 56.400 -0.010 0.000 0.821 275 E CB 0.150 29.795 29.700 -0.092 0.000 0.750 275 E HN 0.449 nan 8.360 nan 0.000 0.477 276 N N 0.667 119.585 118.700 0.363 0.000 2.268 276 N HA 0.108 4.850 4.740 0.004 0.000 0.204 276 N C -0.921 174.689 175.510 0.166 0.000 1.124 276 N CA 0.099 53.301 53.050 0.252 0.000 0.838 276 N CB 1.315 39.941 38.487 0.231 0.000 0.994 276 N HN -0.001 nan 8.380 nan 0.000 0.489 277 V N 1.760 121.782 119.914 0.181 0.000 2.417 277 V HA 0.432 4.554 4.120 0.004 0.000 0.291 277 V C 0.244 176.402 176.094 0.107 0.000 1.024 277 V CA -0.732 61.637 62.300 0.116 0.000 0.861 277 V CB 1.944 33.838 31.823 0.118 0.000 0.985 277 V HN -0.038 nan 8.190 nan 0.000 0.436 278 I N 4.525 125.147 120.570 0.087 0.000 2.437 278 I HA 0.659 4.831 4.170 0.004 0.000 0.298 278 I C 0.199 176.372 176.117 0.093 0.000 0.984 278 I CA 0.211 61.557 61.300 0.077 0.000 1.214 278 I CB 2.032 40.066 38.000 0.056 0.000 1.365 278 I HN 0.804 nan 8.210 nan 0.000 0.469 279 S N 4.504 120.269 115.700 0.108 0.000 2.607 279 S HA 0.829 5.301 4.470 0.004 0.000 0.273 279 S C -0.817 173.869 174.600 0.143 0.000 1.148 279 S CA -0.864 57.437 58.200 0.167 0.000 0.833 279 S CB 1.812 65.188 63.200 0.294 0.000 1.130 279 S HN 0.908 nan 8.310 nan 0.000 0.470 280 C N -1.031 118.377 119.300 0.180 0.000 3.173 280 C HA 0.860 5.322 4.460 0.004 0.000 0.310 280 C C -2.958 172.170 174.990 0.230 0.000 1.306 280 C CA -1.825 57.284 59.018 0.152 0.000 1.426 280 C CB 1.405 29.201 27.740 0.094 0.000 1.800 280 C HN 0.729 nan 8.230 nan 0.000 0.470 281 P HA 0.179 nan 4.420 nan 0.000 0.225 281 P C -0.030 177.429 177.300 0.266 0.000 1.813 281 P CA 0.948 64.179 63.100 0.218 0.000 1.013 281 P CB -1.208 30.566 31.700 0.122 0.000 1.961 282 H N 1.047 120.204 119.070 0.146 0.000 2.672 282 H HA -0.131 4.427 4.556 0.003 0.000 0.325 282 H C -0.230 175.129 175.328 0.052 0.000 1.158 282 H CA -0.333 55.764 56.048 0.082 0.000 1.134 282 H CB -1.146 28.672 29.762 0.092 0.000 1.553 282 H HN 0.287 nan 8.280 nan 0.000 0.419 283 L N 0.646 121.983 121.223 0.191 0.000 2.628 283 L HA 0.170 4.513 4.340 0.004 0.000 0.229 283 L C 2.515 179.448 176.870 0.105 0.000 1.137 283 L CA 0.494 55.409 54.840 0.126 0.000 0.909 283 L CB 0.146 42.254 42.059 0.082 0.000 1.137 283 L HN 0.613 nan 8.230 nan 0.000 0.470 284 G N 0.680 109.555 108.800 0.125 0.000 2.469 284 G HA2 -0.272 3.691 3.960 0.004 0.000 0.220 284 G HA3 -0.272 3.691 3.960 0.004 0.000 0.220 284 G C 1.359 176.302 174.900 0.072 0.000 1.136 284 G CA 0.929 46.076 45.100 0.078 0.000 0.759 284 G HN 0.483 nan 8.290 nan 0.000 0.562 285 A N -0.287 122.588 122.820 0.091 0.000 2.465 285 A HA 0.562 4.885 4.320 0.004 0.000 0.255 285 A C 1.252 178.856 177.584 0.034 0.000 1.274 285 A CA 0.088 52.156 52.037 0.052 0.000 0.920 285 A CB 0.369 19.398 19.000 0.048 0.000 1.033 285 A HN 0.090 nan 8.150 nan 0.000 0.516 286 S N 2.154 117.879 115.700 0.042 0.000 4.120 286 S HA 0.314 4.787 4.470 0.004 0.000 0.196 286 S C 0.292 174.904 174.600 0.020 0.000 1.447 286 S CA 0.358 58.575 58.200 0.029 0.000 0.939 286 S CB -0.665 62.558 63.200 0.038 0.000 1.496 286 S HN 0.705 nan 8.310 nan 0.000 0.460 287 T N -1.849 112.713 114.554 0.013 0.000 2.906 287 T HA 0.503 4.855 4.350 0.004 0.000 0.295 287 T C 0.764 175.466 174.700 0.003 0.000 1.061 287 T CA -1.003 61.102 62.100 0.008 0.000 1.000 287 T CB 1.615 70.487 68.868 0.006 0.000 1.103 287 T HN 0.081 nan 8.240 nan 0.000 0.486 288 K N 1.300 121.701 120.400 0.001 0.000 2.074 288 K HA -0.168 4.155 4.320 0.004 0.000 0.209 288 K C 1.639 178.237 176.600 -0.003 0.000 1.048 288 K CA 2.161 58.447 56.287 -0.002 0.000 0.926 288 K CB -0.532 31.967 32.500 -0.002 0.000 0.713 288 K HN 0.723 nan 8.250 nan 0.000 0.444 289 E N 0.174 120.372 120.200 -0.003 0.000 2.028 289 E HA -0.029 4.324 4.350 0.004 0.000 0.191 289 E C 2.035 178.633 176.600 -0.005 0.000 0.988 289 E CA 1.548 57.946 56.400 -0.004 0.000 0.799 289 E CB -0.526 29.171 29.700 -0.004 0.000 0.755 289 E HN 0.434 nan 8.360 nan 0.000 0.447 290 A N 0.962 123.780 122.820 -0.003 0.000 1.908 290 A HA -0.250 4.072 4.320 0.004 0.000 0.218 290 A C 2.068 179.650 177.584 -0.004 0.000 1.181 290 A CA 1.468 53.504 52.037 -0.002 0.000 0.627 290 A CB -0.457 18.545 19.000 0.003 0.000 0.818 290 A HN 0.105 nan 8.150 nan 0.000 0.445 291 Q N -0.442 119.355 119.800 -0.005 0.000 2.167 291 Q HA -0.103 4.240 4.340 0.004 0.000 0.202 291 Q C 2.414 178.406 176.000 -0.014 0.000 0.970 291 Q CA 1.542 57.339 55.803 -0.010 0.000 0.855 291 Q CB -0.709 28.023 28.738 -0.010 0.000 0.911 291 Q HN 0.657 nan 8.270 nan 0.000 0.438 292 S N 0.282 115.975 115.700 -0.011 0.000 2.368 292 S HA -0.091 4.382 4.470 0.004 0.000 0.224 292 S C 1.885 176.477 174.600 -0.013 0.000 1.029 292 S CA 0.741 58.934 58.200 -0.013 0.000 0.988 292 S CB 0.116 63.310 63.200 -0.010 0.000 0.838 292 S HN 0.302 nan 8.310 nan 0.000 0.462 293 R N -0.172 120.323 120.500 -0.010 0.000 2.075 293 R HA -0.035 4.307 4.340 0.004 0.000 0.232 293 R C 2.585 178.880 176.300 -0.008 0.000 1.126 293 R CA 1.644 57.739 56.100 -0.008 0.000 0.963 293 R CB -0.817 29.479 30.300 -0.007 0.000 0.858 293 R HN 0.465 nan 8.270 nan 0.000 0.435 294 C N -0.449 118.846 119.300 -0.009 0.000 2.440 294 C HA 0.003 4.465 4.460 0.004 0.000 0.278 294 C C 2.743 177.721 174.990 -0.020 0.000 1.295 294 C CA 0.767 59.780 59.018 -0.010 0.000 1.738 294 C CB -1.237 26.498 27.740 -0.009 0.000 1.987 294 C HN 0.695 nan 8.230 nan 0.000 0.492 295 G N 0.120 108.903 108.800 -0.027 0.000 2.418 295 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 295 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 295 G C 1.534 176.409 174.900 -0.041 0.000 1.158 295 G CA 1.077 46.151 45.100 -0.043 0.000 0.771 295 G HN 0.696 nan 8.290 nan 0.000 0.545 296 E N 0.287 120.472 120.200 -0.025 0.000 2.031 296 E HA -0.178 4.175 4.350 0.004 0.000 0.193 296 E C 2.249 178.846 176.600 -0.005 0.000 0.994 296 E CA 1.334 57.724 56.400 -0.015 0.000 0.800 296 E CB -0.253 29.442 29.700 -0.009 0.000 0.752 296 E HN 0.593 nan 8.360 nan 0.000 0.447 297 E N -0.065 120.135 120.200 0.000 0.000 2.070 297 E HA -0.237 4.115 4.350 0.004 0.000 0.197 297 E C 2.100 178.719 176.600 0.032 0.000 1.004 297 E CA 1.473 57.881 56.400 0.015 0.000 0.805 297 E CB -0.140 29.567 29.700 0.012 0.000 0.744 297 E HN 0.305 nan 8.360 nan 0.000 0.451 298 I N 0.476 121.056 120.570 0.017 0.000 2.353 298 I HA -0.113 4.059 4.170 0.004 0.000 0.248 298 I C 2.034 178.171 176.117 0.034 0.000 1.119 298 I CA 1.351 62.674 61.300 0.038 0.000 1.417 298 I CB -0.342 37.645 38.000 -0.023 0.000 1.078 298 I HN 0.180 nan 8.210 nan 0.000 0.421 299 A N -0.470 122.327 122.820 -0.039 0.000 1.898 299 A HA -0.131 4.192 4.320 0.004 0.000 0.216 299 A C 2.355 179.981 177.584 0.071 0.000 1.181 299 A CA 1.910 53.921 52.037 -0.044 0.000 0.620 299 A CB -1.162 17.802 19.000 -0.060 0.000 0.819 299 A HN 0.267 nan 8.150 nan 0.000 0.442 300 V N 0.083 120.033 119.914 0.060 0.000 2.407 300 V HA -0.321 3.802 4.120 0.004 0.000 0.248 300 V C 2.603 178.756 176.094 0.098 0.000 1.055 300 V CA 2.247 64.586 62.300 0.066 0.000 1.049 300 V CB -0.891 30.957 31.823 0.040 0.000 0.662 300 V HN 0.636 nan 8.190 nan 0.000 0.455 301 Q N -1.251 118.631 119.800 0.138 0.000 2.119 301 Q HA -0.137 4.205 4.340 0.004 0.000 0.201 301 Q C 2.185 178.286 176.000 0.169 0.000 0.972 301 Q CA 1.509 57.396 55.803 0.140 0.000 0.847 301 Q CB -0.168 28.662 28.738 0.153 0.000 0.903 301 Q HN 0.579 nan 8.270 nan 0.000 0.433 302 F N -0.220 119.729 119.950 -0.001 0.000 2.171 302 F HA -0.179 4.351 4.527 0.006 0.000 0.300 302 F C 2.183 177.983 175.800 -0.001 0.000 1.090 302 F CA 0.706 58.705 58.000 -0.001 0.000 1.293 302 F CB -0.440 38.559 39.000 -0.001 0.000 1.013 302 F HN -0.125 nan 8.300 nan 0.000 0.486 303 V N -0.376 119.646 119.914 0.180 0.000 2.379 303 V HA -0.227 3.896 4.120 0.004 0.000 0.245 303 V C 1.903 178.029 176.094 0.053 0.000 1.044 303 V CA 1.792 64.149 62.300 0.095 0.000 1.036 303 V CB -0.517 31.347 31.823 0.069 0.000 0.664 303 V HN 0.160 nan 8.190 nan 0.000 0.453 304 D N 0.647 121.076 120.400 0.047 0.000 2.182 304 D HA -0.101 4.542 4.640 0.004 0.000 0.201 304 D C 1.270 177.572 176.300 0.003 0.000 0.986 304 D CA 0.836 54.849 54.000 0.022 0.000 0.847 304 D CB -0.355 40.458 40.800 0.022 0.000 0.942 304 D HN 0.470 nan 8.370 nan 0.000 0.467 305 M N 1.073 120.665 119.600 -0.013 0.000 2.522 305 M HA 0.111 4.593 4.480 0.004 0.000 0.333 305 M C 0.744 177.034 176.300 -0.017 0.000 1.632 305 M CA -0.270 55.009 55.300 -0.034 0.000 1.293 305 M CB 0.315 32.867 32.600 -0.080 0.000 1.857 305 M HN -0.262 nan 8.290 nan 0.000 0.456 306 V N 0.000 119.908 119.914 -0.011 0.000 2.409 306 V HA 0.000 4.122 4.120 0.004 0.000 0.244 306 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 306 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 306 V HN 0.000 nan 8.190 nan 0.000 0.556