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 1iy8_1_A DATA FIRST_RESID 10 DATA SEQUENCE RFTDRVVLIT GGGSGLGRAT AVRLAAEGAK LSLVDVSSEG LEASKAAVLE DATA SEQUENCE TAPDAEVLTT VADVSDEAQV EAYVTATTER FGRIDGFFNN AGIEGKQNPT DATA SEQUENCE ESFTAAEFDK VVSINLRGVF LGLEKVLKIM REQGSGMVVN TASVGGIRGI DATA SEQUENCE GNQSGYAAAK HGVVGLTRNS AVEYGRYGIR INAIAPGAIW TPMVENSMKQ DATA SEQUENCE LDPENPRKAA EEFIQVNPSK RYGEAPEIAA VVAFLLSDDA SYVNATVVPI DATA SEQUENCE DGGQSAAY 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.005 176.300 -0.491 0.000 0.893 10 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 10 R CB 0.000 30.125 30.300 -0.291 0.000 0.687 11 F N 1.118 121.060 119.950 -0.013 0.000 2.735 11 F HA 0.254 4.788 4.527 0.012 0.000 0.308 11 F C 0.404 176.188 175.800 -0.027 0.000 1.112 11 F CA -0.184 57.801 58.000 -0.025 0.000 1.235 11 F CB 1.302 40.283 39.000 -0.033 0.000 1.027 11 F HN -0.273 nan 8.300 nan 0.000 0.528 12 T N 2.131 116.734 114.554 0.082 0.000 2.831 12 T HA -0.060 4.296 4.350 0.011 0.000 0.291 12 T C 0.512 175.234 174.700 0.037 0.000 0.981 12 T CA 0.736 62.868 62.100 0.054 0.000 1.174 12 T CB 0.079 68.963 68.868 0.027 0.000 0.929 12 T HN 0.357 nan 8.240 nan 0.000 0.532 13 D N 0.841 121.263 120.400 0.036 0.000 2.978 13 D HA -0.157 4.489 4.640 0.011 0.000 0.205 13 D C 0.420 176.725 176.300 0.009 0.000 1.093 13 D CA 1.117 55.130 54.000 0.022 0.000 1.006 13 D CB -0.345 40.468 40.800 0.022 0.000 1.116 13 D HN 0.601 nan 8.370 nan 0.000 0.419 14 R N 0.498 121.018 120.500 0.034 0.000 2.390 14 R HA 0.436 4.783 4.340 0.011 0.000 0.291 14 R C 0.117 176.404 176.300 -0.022 0.000 1.070 14 R CA -0.387 55.738 56.100 0.042 0.000 1.014 14 R CB 1.392 31.771 30.300 0.132 0.000 1.007 14 R HN -0.149 nan 8.270 nan 0.000 0.466 15 V N 4.194 124.061 119.914 -0.078 0.000 2.383 15 V HA 0.208 4.335 4.120 0.011 0.000 0.275 15 V C 0.033 176.066 176.094 -0.101 0.000 1.036 15 V CA -0.523 61.643 62.300 -0.223 0.000 0.889 15 V CB 1.507 33.177 31.823 -0.256 0.000 0.985 15 V HN 0.442 nan 8.190 nan 0.000 0.459 16 V N 6.406 126.246 119.914 -0.124 0.000 2.448 16 V HA 0.446 4.573 4.120 0.011 0.000 0.295 16 V C -0.392 175.707 176.094 0.008 0.000 1.025 16 V CA -0.656 61.630 62.300 -0.023 0.000 0.859 16 V CB 1.784 33.567 31.823 -0.067 0.000 0.988 16 V HN 0.686 nan 8.190 nan 0.000 0.431 17 L N 7.121 128.416 121.223 0.121 0.000 2.282 17 L HA 0.671 5.017 4.340 0.011 0.000 0.288 17 L C -0.629 176.402 176.870 0.269 0.000 1.033 17 L CA 0.320 55.267 54.840 0.179 0.000 0.807 17 L CB 0.872 43.043 42.059 0.186 0.000 1.209 17 L HN 0.553 nan 8.230 nan 0.000 0.423 18 I N 4.506 125.160 120.570 0.140 0.000 2.447 18 I HA 0.348 4.525 4.170 0.011 0.000 0.287 18 I C -0.007 176.073 176.117 -0.061 0.000 1.023 18 I CA -0.577 60.776 61.300 0.089 0.000 1.083 18 I CB 2.060 40.126 38.000 0.109 0.000 1.245 18 I HN 0.693 nan 8.210 nan 0.000 0.434 19 T N 1.158 115.614 114.554 -0.164 0.000 2.922 19 T HA 0.559 4.915 4.350 0.011 0.000 0.285 19 T C 0.990 175.541 174.700 -0.249 0.000 1.005 19 T CA 0.109 62.062 62.100 -0.246 0.000 1.061 19 T CB 1.649 70.369 68.868 -0.247 0.000 1.007 19 T HN 1.067 nan 8.240 nan 0.000 0.502 20 G N 0.902 109.587 108.800 -0.192 0.000 2.176 20 G HA2 -0.165 3.801 3.960 0.011 0.000 0.252 20 G HA3 -0.165 3.801 3.960 0.011 0.000 0.252 20 G C 0.878 175.705 174.900 -0.121 0.000 1.024 20 G CA 0.121 45.126 45.100 -0.159 0.000 0.755 20 G HN 1.466 nan 8.290 nan 0.000 0.507 21 G N -0.197 108.545 108.800 -0.097 0.000 2.848 21 G HA2 0.369 4.336 3.960 0.011 0.000 0.208 21 G HA3 0.369 4.336 3.960 0.011 0.000 0.208 21 G C 1.284 176.166 174.900 -0.029 0.000 1.152 21 G CA 1.025 46.099 45.100 -0.045 0.000 0.789 21 G HN 1.314 nan 8.290 nan 0.000 0.531 22 G N -0.831 107.945 108.800 -0.040 0.000 3.141 22 G HA2 0.411 4.378 3.960 0.011 0.000 0.218 22 G HA3 0.411 4.378 3.960 0.011 0.000 0.218 22 G C 0.238 175.123 174.900 -0.024 0.000 1.170 22 G CA 0.687 45.770 45.100 -0.028 0.000 0.769 22 G HN 0.504 nan 8.290 nan 0.000 0.546 23 S N -2.945 112.740 115.700 -0.026 0.000 2.636 23 S HA 0.528 5.005 4.470 0.011 0.000 0.266 23 S C 0.982 175.572 174.600 -0.017 0.000 1.147 23 S CA 0.665 58.851 58.200 -0.024 0.000 0.815 23 S CB 0.537 63.715 63.200 -0.037 0.000 1.119 23 S HN 1.397 nan 8.310 nan 0.000 0.470 24 G N 2.025 110.816 108.800 -0.015 0.000 2.700 24 G HA2 -0.319 3.648 3.960 0.011 0.000 0.350 24 G HA3 -0.319 3.648 3.960 0.011 0.000 0.350 24 G C 1.067 175.986 174.900 0.031 0.000 1.250 24 G CA 1.107 46.204 45.100 -0.004 0.000 0.978 24 G HN 1.084 nan 8.290 nan 0.000 0.551 25 L N 1.311 122.564 121.223 0.048 0.000 2.083 25 L HA 0.031 4.377 4.340 0.011 0.000 0.209 25 L C 3.315 180.305 176.870 0.199 0.000 1.083 25 L CA 1.672 56.588 54.840 0.126 0.000 0.752 25 L CB -1.103 41.056 42.059 0.167 0.000 0.899 25 L HN 0.649 nan 8.230 nan 0.000 0.433 26 G N -0.090 108.781 108.800 0.118 0.000 2.418 26 G HA2 -0.272 3.695 3.960 0.011 0.000 0.217 26 G HA3 -0.272 3.695 3.960 0.011 0.000 0.217 26 G C 1.783 176.740 174.900 0.095 0.000 1.158 26 G CA 0.653 45.828 45.100 0.126 0.000 0.771 26 G HN 0.262 nan 8.290 nan 0.000 0.545 27 R N 0.497 121.024 120.500 0.046 0.000 2.075 27 R HA 0.084 4.431 4.340 0.011 0.000 0.232 27 R C 2.848 179.164 176.300 0.027 0.000 1.126 27 R CA 1.400 57.516 56.100 0.027 0.000 0.963 27 R CB -0.395 29.913 30.300 0.014 0.000 0.858 27 R HN 0.261 nan 8.270 nan 0.000 0.435 28 A N 0.032 122.874 122.820 0.037 0.000 1.933 28 A HA -0.130 4.196 4.320 0.011 0.000 0.218 28 A C 2.131 179.714 177.584 -0.001 0.000 1.175 28 A CA 2.019 54.070 52.037 0.023 0.000 0.628 28 A CB -0.806 18.216 19.000 0.036 0.000 0.814 28 A HN 0.461 nan 8.150 nan 0.000 0.444 29 T N 0.123 114.683 114.554 0.011 0.000 2.821 29 T HA 0.054 4.410 4.350 0.011 0.000 0.267 29 T C 2.226 176.873 174.700 -0.088 0.000 1.046 29 T CA 1.336 63.392 62.100 -0.073 0.000 1.139 29 T CB -0.390 68.413 68.868 -0.108 0.000 0.871 29 T HN 0.591 nan 8.240 nan 0.000 0.454 30 A N 1.109 123.912 122.820 -0.028 0.000 1.877 30 A HA -0.066 4.261 4.320 0.011 0.000 0.216 30 A C 2.574 180.122 177.584 -0.059 0.000 1.186 30 A CA 1.426 53.436 52.037 -0.044 0.000 0.620 30 A CB -1.064 17.931 19.000 -0.008 0.000 0.822 30 A HN 0.348 nan 8.150 nan 0.000 0.443 31 V N 0.156 120.048 119.914 -0.037 0.000 2.295 31 V HA -0.252 3.875 4.120 0.011 0.000 0.246 31 V C 2.696 178.762 176.094 -0.048 0.000 1.049 31 V CA 2.424 64.705 62.300 -0.031 0.000 1.024 31 V CB -0.835 30.981 31.823 -0.013 0.000 0.648 31 V HN 0.674 nan 8.190 nan 0.000 0.447 32 R N 0.553 121.015 120.500 -0.064 0.000 2.073 32 R HA -0.105 4.242 4.340 0.011 0.000 0.234 32 R C 2.040 178.266 176.300 -0.123 0.000 1.134 32 R CA 1.835 57.890 56.100 -0.074 0.000 0.952 32 R CB -0.882 29.370 30.300 -0.079 0.000 0.850 32 R HN 0.492 nan 8.270 nan 0.000 0.433 33 L N -0.171 120.921 121.223 -0.218 0.000 2.093 33 L HA -0.037 4.310 4.340 0.011 0.000 0.208 33 L C 2.493 179.248 176.870 -0.192 0.000 1.085 33 L CA 1.271 55.892 54.840 -0.366 0.000 0.755 33 L CB -0.647 41.110 42.059 -0.503 0.000 0.904 33 L HN 0.340 nan 8.230 nan 0.000 0.435 34 A N 0.099 122.850 122.820 -0.114 0.000 1.930 34 A HA -0.105 4.221 4.320 0.011 0.000 0.217 34 A C 2.504 180.076 177.584 -0.020 0.000 1.175 34 A CA 1.489 53.493 52.037 -0.054 0.000 0.627 34 A CB -0.570 18.409 19.000 -0.035 0.000 0.815 34 A HN 0.383 nan 8.150 nan 0.000 0.443 35 A N -0.353 122.455 122.820 -0.020 0.000 2.070 35 A HA -0.103 4.224 4.320 0.011 0.000 0.220 35 A C 1.682 179.284 177.584 0.030 0.000 1.159 35 A CA 1.365 53.405 52.037 0.005 0.000 0.656 35 A CB -0.324 18.678 19.000 0.002 0.000 0.800 35 A HN 0.614 nan 8.150 nan 0.000 0.453 36 E N -1.521 118.705 120.200 0.043 0.000 2.463 36 E HA 0.282 4.639 4.350 0.011 0.000 0.193 36 E C 0.936 177.623 176.600 0.146 0.000 1.041 36 E CA 0.241 56.717 56.400 0.127 0.000 0.879 36 E CB 0.006 29.863 29.700 0.261 0.000 0.997 36 E HN 0.708 nan 8.360 nan 0.000 0.478 37 G N 1.315 110.164 108.800 0.081 0.000 2.157 37 G HA2 -0.290 3.677 3.960 0.011 0.000 0.239 37 G HA3 -0.290 3.677 3.960 0.011 0.000 0.239 37 G C 0.393 175.334 174.900 0.068 0.000 0.982 37 G CA 0.021 45.164 45.100 0.072 0.000 0.650 37 G HN 0.440 nan 8.290 nan 0.000 0.527 38 A N -0.126 122.725 122.820 0.052 0.000 2.386 38 A HA 0.666 4.992 4.320 0.011 0.000 0.248 38 A C 0.562 178.105 177.584 -0.068 0.000 1.082 38 A CA 0.325 52.365 52.037 0.005 0.000 0.789 38 A CB 0.449 19.393 19.000 -0.093 0.000 1.025 38 A HN 0.399 nan 8.150 nan 0.000 0.490 39 K N 0.577 120.886 120.400 -0.152 0.000 2.130 39 K HA 0.635 4.961 4.320 0.011 0.000 0.268 39 K C -1.176 175.190 176.600 -0.390 0.000 0.983 39 K CA -0.077 56.036 56.287 -0.289 0.000 0.893 39 K CB 1.297 33.491 32.500 -0.509 0.000 1.066 39 K HN 0.577 nan 8.250 nan 0.000 0.450 40 L N 0.822 121.886 121.223 -0.265 0.000 2.370 40 L HA 0.417 4.764 4.340 0.011 0.000 0.266 40 L C -0.369 176.522 176.870 0.035 0.000 1.002 40 L CA -0.792 53.963 54.840 -0.141 0.000 0.818 40 L CB 2.173 44.206 42.059 -0.045 0.000 1.325 40 L HN 0.507 nan 8.230 nan 0.000 0.418 41 S N 3.068 118.806 115.700 0.064 0.000 2.733 41 S HA 0.633 5.110 4.470 0.011 0.000 0.307 41 S C -0.893 173.755 174.600 0.080 0.000 1.127 41 S CA -0.555 57.752 58.200 0.178 0.000 1.097 41 S CB 0.334 63.679 63.200 0.243 0.000 1.003 41 S HN 0.437 nan 8.310 nan 0.000 0.477 42 L N 4.634 125.890 121.223 0.055 0.000 2.309 42 L HA 0.737 5.083 4.340 0.011 0.000 0.282 42 L C -0.689 176.158 176.870 -0.040 0.000 1.036 42 L CA -0.965 53.877 54.840 0.003 0.000 0.806 42 L CB 1.719 43.782 42.059 0.007 0.000 1.220 42 L HN 0.295 nan 8.230 nan 0.000 0.429 43 V N 1.864 121.709 119.914 -0.115 0.000 2.656 43 V HA 0.603 4.730 4.120 0.011 0.000 0.307 43 V C -0.654 175.348 176.094 -0.153 0.000 1.051 43 V CA -0.506 61.684 62.300 -0.184 0.000 0.893 43 V CB 2.219 33.757 31.823 -0.474 0.000 0.999 43 V HN 0.800 nan 8.190 nan 0.000 0.426 44 D N 1.300 121.640 120.400 -0.100 0.000 2.694 44 D HA 0.236 4.882 4.640 0.011 0.000 0.260 44 D C 0.370 176.646 176.300 -0.041 0.000 1.250 44 D CA -0.203 53.752 54.000 -0.074 0.000 0.763 44 D CB 2.816 43.581 40.800 -0.058 0.000 1.311 44 D HN 0.371 nan 8.370 nan 0.000 0.420 45 V N -0.575 119.320 119.914 -0.032 0.000 2.951 45 V HA 0.160 4.287 4.120 0.011 0.000 0.255 45 V C 1.013 177.099 176.094 -0.014 0.000 1.088 45 V CA 0.603 62.894 62.300 -0.015 0.000 1.109 45 V CB 0.052 31.868 31.823 -0.012 0.000 0.724 45 V HN 0.319 nan 8.190 nan 0.000 0.471 46 S N 0.365 116.052 115.700 -0.021 0.000 2.410 46 S HA 0.363 4.840 4.470 0.011 0.000 0.304 46 S C 1.256 175.847 174.600 -0.014 0.000 1.095 46 S CA 0.296 58.486 58.200 -0.017 0.000 1.089 46 S CB 1.116 64.303 63.200 -0.021 0.000 0.968 46 S HN 0.482 nan 8.310 nan 0.000 0.480 47 S N 3.371 119.065 115.700 -0.009 0.000 2.383 47 S HA -0.093 4.384 4.470 0.011 0.000 0.227 47 S C 1.839 176.436 174.600 -0.006 0.000 1.026 47 S CA 1.175 59.372 58.200 -0.006 0.000 0.981 47 S CB -0.391 62.807 63.200 -0.003 0.000 0.818 47 S HN 0.849 nan 8.310 nan 0.000 0.472 48 E N 0.938 121.134 120.200 -0.007 0.000 2.051 48 E HA -0.102 4.255 4.350 0.011 0.000 0.192 48 E C 2.087 178.683 176.600 -0.007 0.000 0.991 48 E CA 1.507 57.903 56.400 -0.006 0.000 0.799 48 E CB -0.962 28.734 29.700 -0.007 0.000 0.748 48 E HN 0.564 nan 8.360 nan 0.000 0.449 49 G N 1.444 110.237 108.800 -0.011 0.000 2.421 49 G HA2 -0.218 3.749 3.960 0.011 0.000 0.216 49 G HA3 -0.218 3.749 3.960 0.011 0.000 0.216 49 G C 1.887 176.781 174.900 -0.010 0.000 1.171 49 G CA 0.826 45.918 45.100 -0.013 0.000 0.775 49 G HN 0.270 nan 8.290 nan 0.000 0.543 50 L N 0.277 121.493 121.223 -0.011 0.000 2.042 50 L HA -0.081 4.266 4.340 0.011 0.000 0.210 50 L C 2.920 179.791 176.870 0.000 0.000 1.076 50 L CA 1.122 55.958 54.840 -0.007 0.000 0.749 50 L CB -0.261 41.794 42.059 -0.007 0.000 0.893 50 L HN 0.147 nan 8.230 nan 0.000 0.432 51 E N -0.038 120.162 120.200 0.000 0.000 2.152 51 E HA -0.113 4.243 4.350 0.011 0.000 0.192 51 E C 2.253 178.855 176.600 0.004 0.000 0.983 51 E CA 1.181 57.583 56.400 0.004 0.000 0.818 51 E CB -0.147 29.555 29.700 0.003 0.000 0.758 51 E HN 0.462 nan 8.360 nan 0.000 0.467 52 A N 0.764 123.585 122.820 0.001 0.000 1.968 52 A HA -0.068 4.259 4.320 0.011 0.000 0.217 52 A C 2.463 180.049 177.584 0.004 0.000 1.169 52 A CA 1.333 53.372 52.037 0.002 0.000 0.638 52 A CB -0.279 18.721 19.000 0.000 0.000 0.812 52 A HN 0.138 nan 8.150 nan 0.000 0.446 53 S N -0.500 115.201 115.700 0.003 0.000 2.368 53 S HA -0.130 4.346 4.470 0.011 0.000 0.224 53 S C 2.014 176.618 174.600 0.007 0.000 1.029 53 S CA 1.588 59.790 58.200 0.004 0.000 0.988 53 S CB -0.198 63.004 63.200 0.002 0.000 0.838 53 S HN 0.687 nan 8.310 nan 0.000 0.462 54 K N 1.447 121.853 120.400 0.010 0.000 2.057 54 K HA -0.057 4.270 4.320 0.011 0.000 0.207 54 K C 2.154 178.762 176.600 0.013 0.000 1.049 54 K CA 1.195 57.491 56.287 0.015 0.000 0.931 54 K CB -0.347 32.164 32.500 0.019 0.000 0.714 54 K HN 0.280 nan 8.250 nan 0.000 0.440 55 A N 1.003 123.829 122.820 0.010 0.000 1.902 55 A HA -0.111 4.215 4.320 0.011 0.000 0.217 55 A C 2.341 179.930 177.584 0.009 0.000 1.181 55 A CA 1.889 53.931 52.037 0.009 0.000 0.623 55 A CB -0.876 18.129 19.000 0.008 0.000 0.818 55 A HN 0.492 nan 8.150 nan 0.000 0.443 56 A N -0.629 122.196 122.820 0.008 0.000 1.902 56 A HA 0.010 4.336 4.320 0.011 0.000 0.217 56 A C 2.235 179.822 177.584 0.006 0.000 1.181 56 A CA 1.754 53.796 52.037 0.007 0.000 0.623 56 A CB -0.909 18.095 19.000 0.007 0.000 0.818 56 A HN 0.378 nan 8.150 nan 0.000 0.443 57 V N 0.201 120.119 119.914 0.006 0.000 2.295 57 V HA -0.256 3.871 4.120 0.011 0.000 0.246 57 V C 2.507 178.605 176.094 0.007 0.000 1.049 57 V CA 1.985 64.287 62.300 0.004 0.000 1.024 57 V CB -0.734 31.092 31.823 0.005 0.000 0.648 57 V HN 0.585 nan 8.190 nan 0.000 0.447 58 L N -0.384 120.846 121.223 0.011 0.000 2.265 58 L HA -0.161 4.185 4.340 0.011 0.000 0.215 58 L C 2.461 179.338 176.870 0.011 0.000 1.117 58 L CA 1.272 56.120 54.840 0.013 0.000 0.782 58 L CB -0.594 41.475 42.059 0.015 0.000 0.914 58 L HN 0.440 nan 8.230 nan 0.000 0.441 59 E N -0.565 119.640 120.200 0.009 0.000 2.107 59 E HA -0.135 4.221 4.350 0.011 0.000 0.191 59 E C 2.000 178.605 176.600 0.008 0.000 0.982 59 E CA 1.523 57.928 56.400 0.009 0.000 0.809 59 E CB 0.053 29.758 29.700 0.008 0.000 0.756 59 E HN 0.412 nan 8.360 nan 0.000 0.459 60 T N -0.025 114.533 114.554 0.007 0.000 2.976 60 T HA 0.135 4.492 4.350 0.011 0.000 0.257 60 T C 0.587 175.292 174.700 0.008 0.000 1.051 60 T CA 0.844 62.948 62.100 0.007 0.000 1.141 60 T CB 0.381 69.251 68.868 0.003 0.000 0.881 60 T HN 0.066 nan 8.240 nan 0.000 0.461 61 A N 1.621 124.446 122.820 0.009 0.000 2.763 61 A HA 0.619 4.945 4.320 0.011 0.000 0.325 61 A C -2.147 175.446 177.584 0.015 0.000 1.209 61 A CA -1.319 50.725 52.037 0.012 0.000 0.764 61 A CB 0.993 19.998 19.000 0.010 0.000 1.120 61 A HN 0.025 nan 8.150 nan 0.000 0.463 62 P HA -0.153 nan 4.420 nan 0.000 0.217 62 P C 0.379 177.692 177.300 0.021 0.000 1.148 62 P CA 1.366 64.476 63.100 0.017 0.000 0.828 62 P CB 0.308 32.017 31.700 0.015 0.000 0.783 63 D N -1.409 119.005 120.400 0.023 0.000 2.342 63 D HA 0.169 4.816 4.640 0.011 0.000 0.221 63 D C 0.644 176.965 176.300 0.036 0.000 1.101 63 D CA 0.019 54.036 54.000 0.028 0.000 0.837 63 D CB -0.107 40.709 40.800 0.027 0.000 0.938 63 D HN 0.085 nan 8.370 nan 0.000 0.508 64 A N 1.039 123.879 122.820 0.033 0.000 2.462 64 A HA 0.101 4.427 4.320 0.011 0.000 0.243 64 A C 0.377 177.998 177.584 0.062 0.000 1.076 64 A CA 0.044 52.104 52.037 0.038 0.000 0.773 64 A CB 0.401 19.415 19.000 0.024 0.000 1.010 64 A HN 0.010 nan 8.150 nan 0.000 0.493 65 E N 1.098 121.353 120.200 0.091 0.000 2.115 65 E HA 0.450 4.807 4.350 0.011 0.000 0.282 65 E C -1.260 175.462 176.600 0.203 0.000 0.987 65 E CA -0.374 56.126 56.400 0.166 0.000 0.797 65 E CB 1.453 31.314 29.700 0.268 0.000 1.086 65 E HN 0.352 nan 8.360 nan 0.000 0.397 66 V N 4.589 124.608 119.914 0.175 0.000 2.483 66 V HA 0.281 4.408 4.120 0.011 0.000 0.297 66 V C -0.650 175.542 176.094 0.163 0.000 1.027 66 V CA -0.887 61.512 62.300 0.165 0.000 0.855 66 V CB 1.459 33.331 31.823 0.082 0.000 0.995 66 V HN 0.502 nan 8.190 nan 0.000 0.424 67 L N 5.270 126.628 121.223 0.224 0.000 2.322 67 L HA 0.903 5.249 4.340 0.011 0.000 0.279 67 L C 0.332 177.261 176.870 0.099 0.000 1.036 67 L CA 0.461 55.382 54.840 0.135 0.000 0.807 67 L CB 2.095 44.242 42.059 0.147 0.000 1.226 67 L HN 0.888 nan 8.230 nan 0.000 0.433 68 T N 0.212 114.798 114.554 0.053 0.000 2.841 68 T HA 0.778 5.134 4.350 0.011 0.000 0.283 68 T C -0.432 174.284 174.700 0.027 0.000 1.000 68 T CA -0.616 61.505 62.100 0.034 0.000 0.977 68 T CB 1.502 70.382 68.868 0.021 0.000 0.979 68 T HN 0.606 nan 8.240 nan 0.000 0.446 69 T N 2.130 116.697 114.554 0.021 0.000 2.928 69 T HA 0.477 4.834 4.350 0.011 0.000 0.296 69 T C -0.359 174.350 174.700 0.015 0.000 1.000 69 T CA -0.636 61.482 62.100 0.030 0.000 0.989 69 T CB 1.559 70.468 68.868 0.068 0.000 1.005 69 T HN 0.672 nan 8.240 nan 0.000 0.442 70 V N 2.859 122.785 119.914 0.021 0.000 2.432 70 V HA 0.776 4.903 4.120 0.011 0.000 0.271 70 V C 0.256 176.372 176.094 0.037 0.000 1.046 70 V CA -0.209 62.100 62.300 0.015 0.000 0.945 70 V CB 0.495 32.325 31.823 0.012 0.000 0.992 70 V HN 1.137 nan 8.190 nan 0.000 0.471 71 A N 3.823 126.664 122.820 0.036 0.000 2.577 71 A HA 0.599 4.925 4.320 0.011 0.000 0.297 71 A C -1.334 176.286 177.584 0.061 0.000 1.060 71 A CA -0.642 51.443 52.037 0.080 0.000 0.697 71 A CB 1.667 20.782 19.000 0.192 0.000 1.281 71 A HN 0.659 nan 8.150 nan 0.000 0.402 72 D N 2.079 122.521 120.400 0.069 0.000 2.359 72 D HA 0.314 4.961 4.640 0.011 0.000 0.230 72 D C 1.406 177.758 176.300 0.087 0.000 1.118 72 D CA 0.205 54.236 54.000 0.053 0.000 0.844 72 D CB 1.531 42.353 40.800 0.037 0.000 1.059 72 D HN 0.778 nan 8.370 nan 0.000 0.493 73 V N 2.286 122.253 119.914 0.089 0.000 3.026 73 V HA -0.137 3.989 4.120 0.011 0.000 0.265 73 V C 1.578 177.730 176.094 0.098 0.000 1.121 73 V CA 1.825 64.206 62.300 0.135 0.000 1.142 73 V CB -1.022 30.867 31.823 0.110 0.000 0.730 73 V HN 0.517 nan 8.190 nan 0.000 0.503 74 S N -0.749 114.990 115.700 0.064 0.000 2.527 74 S HA 0.027 4.504 4.470 0.011 0.000 0.222 74 S C 0.779 175.410 174.600 0.052 0.000 0.985 74 S CA 0.449 58.681 58.200 0.053 0.000 0.921 74 S CB -0.368 62.853 63.200 0.035 0.000 0.772 74 S HN 0.669 nan 8.310 nan 0.000 0.529 75 D N 1.893 122.325 120.400 0.052 0.000 2.373 75 D HA 0.217 4.863 4.640 0.011 0.000 0.227 75 D C 0.816 177.135 176.300 0.031 0.000 1.091 75 D CA -0.357 53.667 54.000 0.039 0.000 0.840 75 D CB 1.420 42.241 40.800 0.035 0.000 1.060 75 D HN 0.342 nan 8.370 nan 0.000 0.502 76 E N 3.186 123.400 120.200 0.022 0.000 2.130 76 E HA -0.262 4.095 4.350 0.011 0.000 0.196 76 E C 1.534 178.113 176.600 -0.035 0.000 0.998 76 E CA 1.379 57.777 56.400 -0.004 0.000 0.806 76 E CB 0.161 29.866 29.700 0.008 0.000 0.738 76 E HN 0.550 nan 8.360 nan 0.000 0.459 77 A N 0.604 123.413 122.820 -0.018 0.000 1.933 77 A HA -0.227 4.100 4.320 0.011 0.000 0.218 77 A C 2.043 179.607 177.584 -0.033 0.000 1.175 77 A CA 1.605 53.625 52.037 -0.028 0.000 0.628 77 A CB -0.420 18.573 19.000 -0.011 0.000 0.814 77 A HN 0.365 nan 8.150 nan 0.000 0.444 78 Q N -0.677 119.119 119.800 -0.005 0.000 2.245 78 Q HA -0.028 4.319 4.340 0.011 0.000 0.201 78 Q C 2.037 178.042 176.000 0.008 0.000 0.955 78 Q CA 1.144 56.964 55.803 0.028 0.000 0.870 78 Q CB -0.147 28.632 28.738 0.069 0.000 0.945 78 Q HN 0.512 nan 8.270 nan 0.000 0.461 79 V N 1.212 121.076 119.914 -0.084 0.000 2.307 79 V HA -0.234 3.893 4.120 0.011 0.000 0.245 79 V C 1.848 177.556 176.094 -0.644 0.000 1.045 79 V CA 1.809 63.866 62.300 -0.404 0.000 1.024 79 V CB -0.379 31.304 31.823 -0.234 0.000 0.651 79 V HN 0.334 nan 8.190 nan 0.000 0.449 80 E N 0.210 120.215 120.200 -0.325 0.000 2.110 80 E HA -0.193 4.163 4.350 0.011 0.000 0.193 80 E C 2.303 178.769 176.600 -0.223 0.000 0.988 80 E CA 1.250 57.488 56.400 -0.269 0.000 0.804 80 E CB -0.300 29.307 29.700 -0.155 0.000 0.745 80 E HN 0.607 nan 8.360 nan 0.000 0.458 81 A N 1.159 123.889 122.820 -0.149 0.000 1.902 81 A HA -0.208 4.119 4.320 0.011 0.000 0.217 81 A C 2.118 179.697 177.584 -0.008 0.000 1.181 81 A CA 1.661 53.664 52.037 -0.057 0.000 0.623 81 A CB -0.828 18.171 19.000 -0.003 0.000 0.818 81 A HN 0.522 nan 8.150 nan 0.000 0.443 82 Y N -0.813 119.475 120.300 -0.020 0.000 2.373 82 Y HA 0.060 4.617 4.550 0.012 0.000 0.293 82 Y C 1.838 177.720 175.900 -0.029 0.000 1.129 82 Y CA 0.847 58.939 58.100 -0.013 0.000 1.226 82 Y CB -1.081 37.381 38.460 0.003 0.000 1.000 82 Y HN -0.015 nan 8.280 nan 0.000 0.549 83 V N 0.523 120.302 119.914 -0.224 0.000 2.358 83 V HA -0.246 3.881 4.120 0.011 0.000 0.246 83 V C 2.329 178.381 176.094 -0.070 0.000 1.047 83 V CA 2.412 64.614 62.300 -0.162 0.000 1.035 83 V CB -1.091 30.521 31.823 -0.351 0.000 0.658 83 V HN 0.525 nan 8.190 nan 0.000 0.452 84 T N 0.500 115.002 114.554 -0.086 0.000 2.746 84 T HA -0.137 4.219 4.350 0.011 0.000 0.267 84 T C 2.071 176.761 174.700 -0.017 0.000 1.039 84 T CA 1.579 63.648 62.100 -0.052 0.000 1.142 84 T CB -0.407 68.426 68.868 -0.058 0.000 0.866 84 T HN 0.554 nan 8.240 nan 0.000 0.444 85 A N 1.211 124.036 122.820 0.008 0.000 1.933 85 A HA -0.131 4.196 4.320 0.011 0.000 0.218 85 A C 2.533 180.131 177.584 0.024 0.000 1.175 85 A CA 2.061 54.107 52.037 0.015 0.000 0.628 85 A CB -1.155 17.873 19.000 0.046 0.000 0.814 85 A HN 0.477 nan 8.150 nan 0.000 0.444 86 T N 0.073 114.676 114.554 0.082 0.000 2.737 86 T HA -0.128 4.229 4.350 0.011 0.000 0.265 86 T C 2.200 176.981 174.700 0.135 0.000 1.038 86 T CA 2.145 64.339 62.100 0.157 0.000 1.144 86 T CB -0.659 68.320 68.868 0.184 0.000 0.866 86 T HN 0.817 nan 8.240 nan 0.000 0.434 87 T N 0.898 115.488 114.554 0.061 0.000 2.904 87 T HA 0.013 4.370 4.350 0.011 0.000 0.267 87 T C 1.724 176.429 174.700 0.008 0.000 1.059 87 T CA 0.878 63.004 62.100 0.043 0.000 1.137 87 T CB -0.301 68.568 68.868 0.002 0.000 0.879 87 T HN 0.438 nan 8.240 nan 0.000 0.467 88 E N 0.720 120.905 120.200 -0.024 0.000 2.150 88 E HA -0.064 4.293 4.350 0.011 0.000 0.193 88 E C 2.395 178.933 176.600 -0.103 0.000 0.985 88 E CA 0.775 57.143 56.400 -0.052 0.000 0.814 88 E CB -0.062 29.607 29.700 -0.053 0.000 0.752 88 E HN 0.364 nan 8.360 nan 0.000 0.466 89 R N 0.067 120.457 120.500 -0.183 0.000 2.080 89 R HA -0.017 4.329 4.340 0.011 0.000 0.222 89 R C 1.289 177.286 176.300 -0.506 0.000 1.107 89 R CA 1.287 57.135 56.100 -0.422 0.000 0.980 89 R CB -0.070 29.823 30.300 -0.678 0.000 0.879 89 R HN 0.063 nan 8.270 nan 0.000 0.439 90 F N -1.418 118.535 119.950 0.005 0.000 2.694 90 F HA 0.415 4.949 4.527 0.011 0.000 0.292 90 F C 1.574 177.376 175.800 0.003 0.000 1.121 90 F CA 0.380 58.384 58.000 0.008 0.000 1.352 90 F CB 0.556 39.564 39.000 0.014 0.000 1.107 90 F HN 0.268 nan 8.300 nan 0.000 0.597 91 G N 1.361 110.247 108.800 0.144 0.000 2.179 91 G HA2 -0.302 3.664 3.960 0.011 0.000 0.260 91 G HA3 -0.302 3.664 3.960 0.011 0.000 0.260 91 G C 0.346 175.289 174.900 0.072 0.000 0.977 91 G CA 0.405 45.553 45.100 0.081 0.000 0.641 91 G HN 0.612 nan 8.290 nan 0.000 0.533 92 R N -1.655 118.904 120.500 0.098 0.000 2.774 92 R HA 0.739 5.086 4.340 0.011 0.000 0.279 92 R C -1.550 174.779 176.300 0.049 0.000 1.022 92 R CA -1.197 54.934 56.100 0.052 0.000 0.855 92 R CB 0.658 30.982 30.300 0.040 0.000 1.279 92 R HN 0.358 nan 8.270 nan 0.000 0.485 93 I N 1.433 122.011 120.570 0.013 0.000 2.503 93 I HA 0.239 4.415 4.170 0.011 0.000 0.282 93 I C -0.463 175.660 176.117 0.011 0.000 1.059 93 I CA -0.680 60.621 61.300 0.001 0.000 1.081 93 I CB 2.123 40.098 38.000 -0.042 0.000 1.210 93 I HN 0.710 nan 8.210 nan 0.000 0.450 94 D N 4.191 124.607 120.400 0.026 0.000 2.277 94 D HA 0.129 4.776 4.640 0.011 0.000 0.209 94 D C 0.882 177.233 176.300 0.085 0.000 0.970 94 D CA 0.645 54.673 54.000 0.046 0.000 0.874 94 D CB 1.075 41.902 40.800 0.046 0.000 0.982 94 D HN 0.626 nan 8.370 nan 0.000 0.504 95 G N 0.059 108.926 108.800 0.112 0.000 2.620 95 G HA2 0.463 4.430 3.960 0.011 0.000 0.301 95 G HA3 0.463 4.430 3.960 0.011 0.000 0.301 95 G C -1.970 173.075 174.900 0.242 0.000 1.347 95 G CA -0.451 44.746 45.100 0.162 0.000 0.971 95 G HN -0.044 nan 8.290 nan 0.000 0.488 96 F N 2.232 122.217 119.950 0.058 0.000 2.617 96 F HA 0.645 5.179 4.527 0.012 0.000 0.325 96 F C -2.072 173.821 175.800 0.155 0.000 1.179 96 F CA -2.595 55.453 58.000 0.080 0.000 0.965 96 F CB 1.881 40.911 39.000 0.050 0.000 1.232 96 F HN 0.315 nan 8.300 nan 0.000 0.461 97 F N 7.177 127.028 119.950 -0.165 0.000 2.291 97 F HA 0.402 4.935 4.527 0.010 0.000 0.368 97 F C -0.041 175.428 175.800 -0.551 0.000 1.085 97 F CA -1.133 56.685 58.000 -0.303 0.000 1.165 97 F CB 0.022 38.934 39.000 -0.147 0.000 1.429 97 F HN 0.434 nan 8.300 nan 0.000 0.503 98 N N 4.263 122.453 118.700 -0.850 0.000 2.739 98 N HA -0.011 4.736 4.740 0.011 0.000 0.266 98 N C 0.533 175.672 175.510 -0.619 0.000 1.168 98 N CA 0.313 52.821 53.050 -0.904 0.000 1.055 98 N CB -0.218 37.772 38.487 -0.828 0.000 1.393 98 N HN 0.750 nan 8.380 nan 0.000 0.514 99 N N 1.149 119.418 118.700 -0.718 0.000 2.332 99 N HA 0.170 4.917 4.740 0.011 0.000 0.190 99 N C -0.014 175.247 175.510 -0.415 0.000 1.117 99 N CA -0.235 52.358 53.050 -0.761 0.000 0.883 99 N CB 0.305 37.875 38.487 -1.528 0.000 1.089 99 N HN 0.322 nan 8.380 nan 0.000 0.480 100 A N -0.097 122.543 122.820 -0.300 0.000 2.561 100 A HA 0.507 4.833 4.320 0.011 0.000 0.234 100 A C 0.667 178.176 177.584 -0.123 0.000 1.055 100 A CA 0.822 52.752 52.037 -0.179 0.000 0.756 100 A CB -0.469 18.453 19.000 -0.129 0.000 0.986 100 A HN 0.444 nan 8.150 nan 0.000 0.505 101 G N 0.107 108.860 108.800 -0.077 0.000 2.489 101 G HA2 0.565 4.531 3.960 0.011 0.000 0.291 101 G HA3 0.565 4.531 3.960 0.011 0.000 0.291 101 G C -0.900 174.008 174.900 0.013 0.000 1.487 101 G CA -0.137 44.948 45.100 -0.024 0.000 0.795 101 G HN 1.659 nan 8.290 nan 0.000 0.513 102 I N -2.373 118.235 120.570 0.064 0.000 3.042 102 I HA 0.727 4.903 4.170 0.011 0.000 0.310 102 I C 0.712 176.912 176.117 0.139 0.000 1.117 102 I CA -1.001 60.333 61.300 0.057 0.000 1.003 102 I CB 2.720 40.737 38.000 0.028 0.000 1.228 102 I HN 0.714 nan 8.210 nan 0.000 0.443 103 E N 2.746 122.955 120.200 0.014 0.000 2.042 103 E HA 0.349 4.706 4.350 0.011 0.000 0.189 103 E C 0.749 177.370 176.600 0.035 0.000 0.974 103 E CA 0.894 57.221 56.400 -0.121 0.000 0.806 103 E CB 0.110 29.648 29.700 -0.270 0.000 0.769 103 E HN 1.147 nan 8.360 nan 0.000 0.451 104 G N 1.083 109.903 108.800 0.032 0.000 2.650 104 G HA2 -0.124 3.843 3.960 0.011 0.000 0.686 104 G HA3 -0.124 3.843 3.960 0.011 0.000 0.686 104 G C -1.221 173.684 174.900 0.008 0.000 1.205 104 G CA -0.443 44.707 45.100 0.083 0.000 0.781 104 G HN 0.060 nan 8.290 nan 0.000 0.648 105 K N 1.615 121.956 120.400 -0.099 0.000 2.416 105 K HA 0.152 4.479 4.320 0.011 0.000 0.283 105 K C 1.097 177.614 176.600 -0.138 0.000 1.037 105 K CA 0.031 56.230 56.287 -0.147 0.000 0.995 105 K CB 0.718 33.094 32.500 -0.207 0.000 0.938 105 K HN 0.666 nan 8.250 nan 0.000 0.475 106 Q N 2.104 121.886 119.800 -0.032 0.000 2.337 106 Q HA 0.115 4.462 4.340 0.011 0.000 0.270 106 Q C -0.206 175.819 176.000 0.042 0.000 1.002 106 Q CA 0.483 56.322 55.803 0.060 0.000 0.888 106 Q CB 0.538 29.295 28.738 0.032 0.000 1.222 106 Q HN 0.401 nan 8.270 nan 0.000 0.400 107 N N 1.673 120.473 118.700 0.167 0.000 3.340 107 N HA 0.237 4.983 4.740 0.011 0.000 0.234 107 N C -2.900 172.755 175.510 0.242 0.000 1.196 107 N CA -1.152 51.985 53.050 0.144 0.000 0.958 107 N CB 1.687 40.202 38.487 0.047 0.000 1.608 107 N HN 0.181 nan 8.380 nan 0.000 0.515 108 P HA 0.181 nan 4.420 nan 0.000 0.272 108 P C 0.699 178.092 177.300 0.154 0.000 1.240 108 P CA 0.010 63.184 63.100 0.125 0.000 0.791 108 P CB 0.520 32.265 31.700 0.075 0.000 0.978 109 T N 0.500 115.111 114.554 0.095 0.000 2.653 109 T HA -0.256 4.100 4.350 0.011 0.000 0.268 109 T C 1.442 176.190 174.700 0.082 0.000 1.035 109 T CA 2.089 64.229 62.100 0.067 0.000 1.154 109 T CB -0.762 68.102 68.868 -0.006 0.000 0.862 109 T HN 0.674 nan 8.240 nan 0.000 0.441 110 E N 0.906 121.139 120.200 0.055 0.000 2.333 110 E HA -0.054 4.303 4.350 0.011 0.000 0.198 110 E C 1.382 178.016 176.600 0.057 0.000 1.007 110 E CA 1.179 57.603 56.400 0.041 0.000 0.845 110 E CB -0.115 29.599 29.700 0.024 0.000 0.766 110 E HN 0.363 nan 8.360 nan 0.000 0.507 111 S N -0.546 115.206 115.700 0.087 0.000 2.629 111 S HA 0.163 4.640 4.470 0.011 0.000 0.236 111 S C 0.614 175.267 174.600 0.089 0.000 1.010 111 S CA -0.679 57.561 58.200 0.068 0.000 0.981 111 S CB -0.106 63.120 63.200 0.043 0.000 0.919 111 S HN 0.265 nan 8.310 nan 0.000 0.514 112 F N 4.122 124.084 119.950 0.020 0.000 2.234 112 F HA -0.025 4.508 4.527 0.010 0.000 0.299 112 F C 1.141 176.975 175.800 0.056 0.000 1.087 112 F CA 1.703 59.730 58.000 0.046 0.000 1.340 112 F CB -0.109 38.933 39.000 0.070 0.000 1.031 112 F HN 0.324 nan 8.300 nan 0.000 0.500 113 T N -3.238 111.411 114.554 0.158 0.000 0.541 113 T HA -0.170 4.187 4.350 0.011 0.000 0.774 113 T C 0.431 175.252 174.700 0.202 0.000 0.992 113 T CA -0.187 61.973 62.100 0.100 0.000 4.077 113 T CB -1.309 67.558 68.868 -0.002 0.000 2.303 113 T HN 0.703 nan 8.240 nan 0.000 0.398 114 A N 3.286 126.190 122.820 0.139 0.000 1.930 114 A HA 0.404 4.731 4.320 0.011 0.000 0.217 114 A C 2.768 180.478 177.584 0.210 0.000 1.175 114 A CA 2.181 54.323 52.037 0.175 0.000 0.627 114 A CB -1.278 17.777 19.000 0.092 0.000 0.815 114 A HN 2.209 nan 8.150 nan 0.000 0.443 115 A N -0.173 122.722 122.820 0.125 0.000 1.883 115 A HA -0.183 4.144 4.320 0.011 0.000 0.217 115 A C 1.995 179.645 177.584 0.110 0.000 1.186 115 A CA 2.172 54.265 52.037 0.094 0.000 0.624 115 A CB -0.505 18.520 19.000 0.041 0.000 0.822 115 A HN 0.507 nan 8.150 nan 0.000 0.444 116 E N -1.031 119.224 120.200 0.092 0.000 2.106 116 E HA -0.130 4.226 4.350 0.011 0.000 0.192 116 E C 1.616 178.410 176.600 0.323 0.000 0.984 116 E CA 1.137 57.578 56.400 0.068 0.000 0.806 116 E CB -0.436 29.114 29.700 -0.250 0.000 0.750 116 E HN 0.539 nan 8.360 nan 0.000 0.458 117 F N 1.327 121.494 119.950 0.363 0.000 2.095 117 F HA -0.203 4.330 4.527 0.010 0.000 0.298 117 F C 1.673 177.575 175.800 0.170 0.000 1.104 117 F CA 2.055 60.265 58.000 0.350 0.000 1.232 117 F CB -0.291 38.846 39.000 0.229 0.000 0.987 117 F HN 0.029 nan 8.300 nan 0.000 0.475 118 D N 0.268 120.804 120.400 0.227 0.000 2.144 118 D HA -0.205 4.441 4.640 0.011 0.000 0.199 118 D C 2.211 178.513 176.300 0.004 0.000 0.984 118 D CA 1.314 55.365 54.000 0.084 0.000 0.834 118 D CB -0.443 40.433 40.800 0.128 0.000 0.955 118 D HN 0.344 nan 8.370 nan 0.000 0.465 119 K N 0.765 121.188 120.400 0.039 0.000 2.002 119 K HA -0.114 4.213 4.320 0.011 0.000 0.209 119 K C 1.980 178.579 176.600 -0.003 0.000 1.048 119 K CA 0.998 57.298 56.287 0.021 0.000 0.930 119 K CB -0.043 32.476 32.500 0.032 0.000 0.714 119 K HN -0.060 nan 8.250 nan 0.000 0.438 120 V N 0.952 120.867 119.914 0.002 0.000 2.343 120 V HA -0.207 3.919 4.120 0.011 0.000 0.247 120 V C 2.365 178.396 176.094 -0.106 0.000 1.051 120 V CA 1.436 63.730 62.300 -0.010 0.000 1.036 120 V CB -0.136 31.726 31.823 0.065 0.000 0.654 120 V HN 0.172 nan 8.190 nan 0.000 0.451 121 V N 1.060 120.837 119.914 -0.228 0.000 2.358 121 V HA -0.221 3.906 4.120 0.011 0.000 0.246 121 V C 2.739 178.765 176.094 -0.112 0.000 1.047 121 V CA 2.183 64.335 62.300 -0.246 0.000 1.035 121 V CB -0.784 30.808 31.823 -0.386 0.000 0.658 121 V HN 0.776 nan 8.190 nan 0.000 0.452 122 S N -0.038 115.621 115.700 -0.068 0.000 2.382 122 S HA -0.135 4.342 4.470 0.011 0.000 0.228 122 S C 1.878 176.477 174.600 -0.002 0.000 1.027 122 S CA 1.773 59.962 58.200 -0.018 0.000 0.991 122 S CB -0.477 62.723 63.200 -0.000 0.000 0.823 122 S HN 0.563 nan 8.310 nan 0.000 0.469 123 I N 1.562 122.125 120.570 -0.013 0.000 2.512 123 I HA 0.018 4.194 4.170 0.011 0.000 0.247 123 I C 2.162 178.268 176.117 -0.018 0.000 1.094 123 I CA 0.732 62.029 61.300 -0.004 0.000 1.427 123 I CB -0.386 37.612 38.000 -0.002 0.000 1.149 123 I HN 0.212 nan 8.210 nan 0.000 0.438 124 N N 0.688 119.363 118.700 -0.041 0.000 2.216 124 N HA -0.112 4.634 4.740 0.011 0.000 0.183 124 N C 1.515 176.981 175.510 -0.073 0.000 1.017 124 N CA 1.143 54.149 53.050 -0.073 0.000 0.861 124 N CB -0.042 38.377 38.487 -0.113 0.000 0.986 124 N HN 0.187 nan 8.380 nan 0.000 0.428 125 L N 0.111 121.298 121.223 -0.060 0.000 2.356 125 L HA 0.278 4.625 4.340 0.011 0.000 0.193 125 L C 2.086 178.980 176.870 0.041 0.000 1.087 125 L CA 1.001 55.822 54.840 -0.032 0.000 0.817 125 L CB -0.560 41.458 42.059 -0.068 0.000 1.035 125 L HN -0.117 nan 8.230 nan 0.000 0.482 126 R N -0.437 120.087 120.500 0.039 0.000 2.096 126 R HA -0.112 4.235 4.340 0.011 0.000 0.235 126 R C 2.020 178.415 176.300 0.160 0.000 1.127 126 R CA 1.450 57.620 56.100 0.117 0.000 0.968 126 R CB -0.660 29.684 30.300 0.073 0.000 0.861 126 R HN 0.546 nan 8.270 nan 0.000 0.440 127 G N -0.096 108.759 108.800 0.091 0.000 2.418 127 G HA2 -0.211 3.756 3.960 0.011 0.000 0.217 127 G HA3 -0.211 3.756 3.960 0.011 0.000 0.217 127 G C 1.364 176.326 174.900 0.104 0.000 1.158 127 G CA 0.861 46.016 45.100 0.093 0.000 0.771 127 G HN 0.230 nan 8.290 nan 0.000 0.545 128 V N 0.350 120.310 119.914 0.076 0.000 2.358 128 V HA -0.076 4.051 4.120 0.011 0.000 0.246 128 V C 2.289 178.454 176.094 0.118 0.000 1.047 128 V CA 1.667 64.003 62.300 0.060 0.000 1.035 128 V CB -0.579 31.249 31.823 0.008 0.000 0.658 128 V HN 0.401 nan 8.190 nan 0.000 0.452 129 F N 0.753 120.718 119.950 0.026 0.000 2.075 129 F HA -0.184 4.349 4.527 0.010 0.000 0.297 129 F C 2.040 177.867 175.800 0.046 0.000 1.113 129 F CA 1.744 59.763 58.000 0.032 0.000 1.218 129 F CB -0.432 38.579 39.000 0.018 0.000 0.984 129 F HN 0.031 nan 8.300 nan 0.000 0.472 130 L N 0.172 121.315 121.223 -0.133 0.000 2.042 130 L HA -0.172 4.175 4.340 0.011 0.000 0.210 130 L C 2.817 179.571 176.870 -0.193 0.000 1.076 130 L CA 1.402 56.098 54.840 -0.240 0.000 0.749 130 L CB -1.674 40.378 42.059 -0.011 0.000 0.893 130 L HN 0.397 nan 8.230 nan 0.000 0.432 131 G N 0.043 108.852 108.800 0.016 0.000 2.418 131 G HA2 -0.196 3.770 3.960 0.011 0.000 0.217 131 G HA3 -0.196 3.770 3.960 0.011 0.000 0.217 131 G C 1.636 176.589 174.900 0.089 0.000 1.158 131 G CA 0.499 45.711 45.100 0.187 0.000 0.771 131 G HN 0.221 nan 8.290 nan 0.000 0.545 132 L N 0.023 121.276 121.223 0.050 0.000 2.056 132 L HA -0.041 4.305 4.340 0.011 0.000 0.207 132 L C 2.752 179.484 176.870 -0.231 0.000 1.078 132 L CA 1.448 56.264 54.840 -0.040 0.000 0.749 132 L CB -0.402 41.628 42.059 -0.047 0.000 0.901 132 L HN 0.341 nan 8.230 nan 0.000 0.433 133 E N 0.251 120.211 120.200 -0.401 0.000 2.085 133 E HA -0.236 4.120 4.350 0.011 0.000 0.194 133 E C 2.031 178.476 176.600 -0.260 0.000 0.994 133 E CA 1.221 57.385 56.400 -0.393 0.000 0.801 133 E CB 0.277 29.612 29.700 -0.608 0.000 0.743 133 E HN 0.303 nan 8.360 nan 0.000 0.453 134 K N -0.090 120.151 120.400 -0.266 0.000 2.098 134 K HA -0.007 4.320 4.320 0.011 0.000 0.203 134 K C 2.224 178.674 176.600 -0.250 0.000 1.051 134 K CA 0.697 56.838 56.287 -0.243 0.000 0.957 134 K CB -0.442 31.888 32.500 -0.284 0.000 0.738 134 K HN 0.102 nan 8.250 nan 0.000 0.447 135 V N 2.201 121.931 119.914 -0.307 0.000 2.453 135 V HA -0.129 3.998 4.120 0.011 0.000 0.247 135 V C 2.397 178.345 176.094 -0.244 0.000 1.048 135 V CA 1.180 63.278 62.300 -0.337 0.000 1.049 135 V CB -0.501 30.960 31.823 -0.603 0.000 0.672 135 V HN 0.147 nan 8.190 nan 0.000 0.457 136 L N 0.047 121.110 121.223 -0.266 0.000 2.201 136 L HA -0.174 4.173 4.340 0.011 0.000 0.212 136 L C 2.528 179.259 176.870 -0.232 0.000 1.105 136 L CA 1.585 56.200 54.840 -0.374 0.000 0.775 136 L CB -0.552 41.048 42.059 -0.764 0.000 0.913 136 L HN 0.349 nan 8.230 nan 0.000 0.440 137 K N 1.119 121.429 120.400 -0.149 0.000 2.057 137 K HA -0.157 4.169 4.320 0.011 0.000 0.206 137 K C 2.080 178.629 176.600 -0.085 0.000 1.050 137 K CA 1.307 57.553 56.287 -0.069 0.000 0.935 137 K CB -0.035 32.424 32.500 -0.069 0.000 0.715 137 K HN 0.199 nan 8.250 nan 0.000 0.439 138 I N 0.853 121.358 120.570 -0.109 0.000 2.226 138 I HA -0.285 3.891 4.170 0.011 0.000 0.245 138 I C 2.447 178.518 176.117 -0.078 0.000 1.100 138 I CA 1.272 62.517 61.300 -0.092 0.000 1.374 138 I CB -0.144 37.793 38.000 -0.105 0.000 1.057 138 I HN 0.260 nan 8.210 nan 0.000 0.413 139 M N -0.314 119.234 119.600 -0.087 0.000 2.175 139 M HA -0.179 4.308 4.480 0.011 0.000 0.264 139 M C 2.484 178.755 176.300 -0.049 0.000 1.063 139 M CA 1.472 56.740 55.300 -0.053 0.000 1.119 139 M CB -0.426 32.146 32.600 -0.047 0.000 1.377 139 M HN 0.149 nan 8.290 nan 0.000 0.415 140 R N 1.035 121.485 120.500 -0.082 0.000 2.081 140 R HA -0.155 4.192 4.340 0.011 0.000 0.235 140 R C 1.717 177.899 176.300 -0.196 0.000 1.131 140 R CA 1.717 57.686 56.100 -0.218 0.000 0.960 140 R CB -0.090 30.036 30.300 -0.290 0.000 0.856 140 R HN 0.424 nan 8.270 nan 0.000 0.436 141 E N 0.085 120.213 120.200 -0.121 0.000 2.153 141 E HA -0.219 4.138 4.350 0.011 0.000 0.194 141 E C 2.107 178.677 176.600 -0.049 0.000 0.988 141 E CA 1.209 57.560 56.400 -0.082 0.000 0.811 141 E CB 0.027 29.690 29.700 -0.061 0.000 0.746 141 E HN 0.527 nan 8.360 nan 0.000 0.466 142 Q N -0.677 119.100 119.800 -0.039 0.000 2.187 142 Q HA 0.001 4.348 4.340 0.011 0.000 0.199 142 Q C 1.234 177.236 176.000 0.003 0.000 0.957 142 Q CA 0.706 56.501 55.803 -0.014 0.000 0.857 142 Q CB 0.422 29.155 28.738 -0.008 0.000 0.929 142 Q HN 0.419 nan 8.270 nan 0.000 0.453 143 G N 1.257 110.060 108.800 0.004 0.000 2.136 143 G HA2 -0.263 3.704 3.960 0.011 0.000 0.242 143 G HA3 -0.263 3.704 3.960 0.011 0.000 0.242 143 G C -0.011 174.932 174.900 0.073 0.000 0.989 143 G CA 0.318 45.449 45.100 0.052 0.000 0.682 143 G HN 0.505 nan 8.290 nan 0.000 0.522 144 S N -1.957 113.775 115.700 0.054 0.000 2.578 144 S HA 0.967 5.443 4.470 0.011 0.000 0.272 144 S C -0.323 174.303 174.600 0.044 0.000 1.145 144 S CA 0.280 58.513 58.200 0.055 0.000 0.835 144 S CB 1.969 65.190 63.200 0.035 0.000 1.104 144 S HN 2.411 nan 8.310 nan 0.000 0.458 145 G N 1.037 109.865 108.800 0.047 0.000 2.368 145 G HA2 0.450 4.416 3.960 0.011 0.000 0.301 145 G HA3 0.450 4.416 3.960 0.011 0.000 0.301 145 G C -1.874 173.057 174.900 0.052 0.000 1.640 145 G CA -0.920 44.207 45.100 0.045 0.000 0.941 145 G HN 0.705 nan 8.290 nan 0.000 0.695 146 M N 0.972 120.610 119.600 0.063 0.000 2.326 146 M HA 0.665 5.152 4.480 0.011 0.000 0.306 146 M C -0.517 175.837 176.300 0.090 0.000 1.054 146 M CA -1.063 54.270 55.300 0.054 0.000 0.922 146 M CB 1.533 34.154 32.600 0.035 0.000 1.632 146 M HN 0.422 nan 8.290 nan 0.000 0.436 147 V N 3.079 123.034 119.914 0.069 0.000 2.709 147 V HA 0.725 4.852 4.120 0.011 0.000 0.308 147 V C -0.652 175.458 176.094 0.027 0.000 1.062 147 V CA -0.792 61.560 62.300 0.086 0.000 0.901 147 V CB 2.668 34.554 31.823 0.106 0.000 1.003 147 V HN 0.647 nan 8.190 nan 0.000 0.425 148 V N 4.099 124.026 119.914 0.022 0.000 2.443 148 V HA 0.500 4.627 4.120 0.011 0.000 0.293 148 V C -0.549 175.577 176.094 0.053 0.000 1.021 148 V CA -0.768 61.561 62.300 0.048 0.000 0.848 148 V CB 1.965 33.818 31.823 0.050 0.000 0.998 148 V HN 0.866 nan 8.190 nan 0.000 0.424 149 N N 2.230 120.929 118.700 -0.001 0.000 2.430 149 N HA 0.394 5.141 4.740 0.011 0.000 0.292 149 N C -0.169 175.331 175.510 -0.017 0.000 1.051 149 N CA -0.350 52.657 53.050 -0.070 0.000 0.917 149 N CB 1.961 40.407 38.487 -0.069 0.000 1.164 149 N HN 0.557 nan 8.380 nan 0.000 0.484 150 T N 1.424 115.927 114.554 -0.084 0.000 2.723 150 T HA 0.430 4.787 4.350 0.011 0.000 0.297 150 T C 0.810 175.469 174.700 -0.069 0.000 0.925 150 T CA -0.464 61.612 62.100 -0.039 0.000 1.030 150 T CB 0.819 69.612 68.868 -0.124 0.000 0.905 150 T HN 0.557 nan 8.240 nan 0.000 0.502 151 A N 3.409 126.204 122.820 -0.042 0.000 3.748 151 A HA 0.924 5.250 4.320 0.011 0.000 0.180 151 A C 0.671 178.219 177.584 -0.060 0.000 1.758 151 A CA -0.248 51.738 52.037 -0.085 0.000 1.736 151 A CB 0.176 19.127 19.000 -0.080 0.000 1.559 151 A HN 0.858 nan 8.150 nan 0.000 0.575 152 S N -3.764 111.912 115.700 -0.040 0.000 2.688 152 S HA 0.229 4.706 4.470 0.011 0.000 0.269 152 S C 0.410 175.029 174.600 0.031 0.000 1.060 152 S CA 0.176 58.401 58.200 0.042 0.000 0.844 152 S CB 0.270 63.541 63.200 0.119 0.000 1.095 152 S HN 1.809 nan 8.310 nan 0.000 0.466 153 V N 1.104 121.068 119.914 0.084 0.000 2.759 153 V HA 0.249 4.376 4.120 0.011 0.000 0.256 153 V C 2.096 178.236 176.094 0.077 0.000 1.080 153 V CA 2.143 64.483 62.300 0.066 0.000 1.101 153 V CB -1.417 30.461 31.823 0.093 0.000 0.698 153 V HN 1.131 nan 8.190 nan 0.000 0.477 154 G N 0.309 109.194 108.800 0.142 0.000 2.848 154 G HA2 0.183 4.150 3.960 0.011 0.000 0.208 154 G HA3 0.183 4.150 3.960 0.011 0.000 0.208 154 G C 1.230 176.196 174.900 0.109 0.000 1.152 154 G CA 0.494 45.714 45.100 0.200 0.000 0.789 154 G HN 0.722 nan 8.290 nan 0.000 0.531 155 G N 0.490 109.219 108.800 -0.118 0.000 3.088 155 G HA2 0.264 4.230 3.960 0.011 0.000 0.217 155 G HA3 0.264 4.230 3.960 0.011 0.000 0.217 155 G C 1.246 175.547 174.900 -0.998 0.000 1.159 155 G CA 0.629 45.453 45.100 -0.458 0.000 0.760 155 G HN 0.633 nan 8.290 nan 0.000 0.550 156 I N -4.690 115.586 120.570 -0.491 0.000 4.557 156 I HA 0.561 4.737 4.170 0.011 0.000 0.333 156 I C 0.007 176.124 176.117 0.000 0.000 1.332 156 I CA -0.456 60.673 61.300 -0.285 0.000 1.240 156 I CB 0.764 38.688 38.000 -0.126 0.000 1.312 156 I HN -0.260 nan 8.210 nan 0.000 0.457 157 R N 1.534 122.093 120.500 0.098 0.000 2.817 157 R HA 0.613 4.960 4.340 0.011 0.000 0.268 157 R C -0.673 175.747 176.300 0.201 0.000 1.027 157 R CA -0.424 55.764 56.100 0.146 0.000 0.928 157 R CB 1.687 32.037 30.300 0.083 0.000 1.228 157 R HN 0.108 nan 8.270 nan 0.000 0.469 158 G N 0.542 109.419 108.800 0.129 0.000 2.335 158 G HA2 0.459 4.426 3.960 0.011 0.000 0.314 158 G HA3 0.459 4.426 3.960 0.011 0.000 0.314 158 G C 0.646 175.603 174.900 0.095 0.000 1.129 158 G CA -0.412 44.751 45.100 0.104 0.000 0.912 158 G HN 0.459 nan 8.290 nan 0.000 0.443 159 I N 1.638 122.280 120.570 0.121 0.000 2.731 159 I HA 0.264 4.440 4.170 0.011 0.000 0.260 159 I C 1.440 177.623 176.117 0.110 0.000 1.138 159 I CA 1.024 62.404 61.300 0.132 0.000 1.461 159 I CB -0.025 38.079 38.000 0.174 0.000 1.128 159 I HN 0.736 nan 8.210 nan 0.000 0.438 160 G N 1.182 110.037 108.800 0.092 0.000 2.784 160 G HA2 -0.201 3.766 3.960 0.011 0.000 0.686 160 G HA3 -0.201 3.766 3.960 0.011 0.000 0.686 160 G C 0.052 175.007 174.900 0.091 0.000 1.156 160 G CA -0.194 44.952 45.100 0.077 0.000 0.757 160 G HN 0.453 nan 8.290 nan 0.000 0.642 161 N N -0.877 117.878 118.700 0.092 0.000 2.741 161 N HA -0.259 4.488 4.740 0.011 0.000 0.251 161 N C 0.712 176.337 175.510 0.193 0.000 1.112 161 N CA 1.552 54.684 53.050 0.136 0.000 0.750 161 N CB -0.558 37.998 38.487 0.114 0.000 1.119 161 N HN 1.192 nan 8.380 nan 0.000 0.561 162 Q N -2.258 117.615 119.800 0.122 0.000 2.632 162 Q HA 0.439 4.785 4.340 0.011 0.000 0.352 162 Q C 0.092 176.017 176.000 -0.125 0.000 0.821 162 Q CA -0.523 55.354 55.803 0.123 0.000 1.060 162 Q CB 0.835 29.665 28.738 0.153 0.000 1.429 162 Q HN 0.013 nan 8.270 nan 0.000 0.391 163 S N 0.815 116.219 115.700 -0.492 0.000 2.368 163 S HA -0.227 4.249 4.470 0.011 0.000 0.226 163 S C 1.777 176.164 174.600 -0.355 0.000 1.044 163 S CA 2.175 60.073 58.200 -0.502 0.000 1.062 163 S CB -0.437 62.358 63.200 -0.675 0.000 0.931 163 S HN 0.802 nan 8.310 nan 0.000 0.440 164 G N -0.416 107.934 108.800 -0.749 0.000 2.446 164 G HA2 -0.261 3.705 3.960 0.011 0.000 0.217 164 G HA3 -0.261 3.705 3.960 0.011 0.000 0.217 164 G C 1.294 176.140 174.900 -0.090 0.000 1.168 164 G CA 1.046 45.994 45.100 -0.253 0.000 0.771 164 G HN 0.535 nan 8.290 nan 0.000 0.551 165 Y N 1.898 122.152 120.300 -0.076 0.000 2.181 165 Y HA 0.033 4.592 4.550 0.015 0.000 0.288 165 Y C 2.998 178.897 175.900 -0.002 0.000 1.146 165 Y CA 1.330 59.419 58.100 -0.019 0.000 1.164 165 Y CB -0.356 38.123 38.460 0.031 0.000 0.982 165 Y HN 0.256 nan 8.280 nan 0.000 0.515 166 A N 0.115 123.006 122.820 0.120 0.000 1.902 166 A HA -0.146 4.181 4.320 0.011 0.000 0.217 166 A C 2.411 180.024 177.584 0.048 0.000 1.181 166 A CA 1.997 54.097 52.037 0.105 0.000 0.623 166 A CB -1.469 17.562 19.000 0.053 0.000 0.818 166 A HN 0.553 nan 8.150 nan 0.000 0.443 167 A N -0.211 122.601 122.820 -0.014 0.000 1.873 167 A HA 0.185 4.512 4.320 0.011 0.000 0.215 167 A C 2.535 180.093 177.584 -0.043 0.000 1.186 167 A CA 2.145 54.179 52.037 -0.005 0.000 0.616 167 A CB -1.087 17.979 19.000 0.111 0.000 0.823 167 A HN 1.055 nan 8.150 nan 0.000 0.442 168 A N -0.502 122.234 122.820 -0.140 0.000 1.877 168 A HA -0.125 4.202 4.320 0.011 0.000 0.216 168 A C 2.079 179.568 177.584 -0.158 0.000 1.186 168 A CA 1.795 53.731 52.037 -0.168 0.000 0.620 168 A CB -0.329 18.539 19.000 -0.219 0.000 0.822 168 A HN 0.327 nan 8.150 nan 0.000 0.443 169 K N -0.724 119.536 120.400 -0.233 0.000 2.155 169 K HA -0.096 4.231 4.320 0.011 0.000 0.203 169 K C 1.779 178.315 176.600 -0.107 0.000 1.052 169 K CA 1.560 57.701 56.287 -0.243 0.000 0.948 169 K CB -0.592 31.656 32.500 -0.420 0.000 0.728 169 K HN 0.692 nan 8.250 nan 0.000 0.448 170 H N -0.210 118.793 119.070 -0.112 0.000 2.389 170 H HA -0.030 4.533 4.556 0.010 0.000 0.299 170 H C 2.030 177.328 175.328 -0.049 0.000 1.081 170 H CA 1.715 57.729 56.048 -0.057 0.000 1.345 170 H CB -0.358 29.384 29.762 -0.033 0.000 1.393 170 H HN 0.347 nan 8.280 nan 0.000 0.520 171 G N -0.275 108.561 108.800 0.061 0.000 2.432 171 G HA2 -0.212 3.754 3.960 0.011 0.000 0.219 171 G HA3 -0.212 3.754 3.960 0.011 0.000 0.219 171 G C 1.771 176.671 174.900 -0.001 0.000 1.135 171 G CA 1.092 46.203 45.100 0.018 0.000 0.767 171 G HN 0.302 nan 8.290 nan 0.000 0.550 172 V N 0.467 120.361 119.914 -0.033 0.000 2.427 172 V HA -0.149 3.978 4.120 0.011 0.000 0.248 172 V C 2.995 179.074 176.094 -0.025 0.000 1.051 172 V CA 1.335 63.614 62.300 -0.036 0.000 1.048 172 V CB -0.156 31.620 31.823 -0.079 0.000 0.666 172 V HN 0.258 nan 8.190 nan 0.000 0.456 173 V N 0.933 120.823 119.914 -0.041 0.000 2.407 173 V HA -0.165 3.962 4.120 0.011 0.000 0.248 173 V C 2.613 178.706 176.094 -0.002 0.000 1.055 173 V CA 2.108 64.386 62.300 -0.035 0.000 1.049 173 V CB -1.324 30.454 31.823 -0.074 0.000 0.662 173 V HN 0.607 nan 8.190 nan 0.000 0.455 174 G N -0.293 108.515 108.800 0.013 0.000 2.418 174 G HA2 -0.192 3.775 3.960 0.011 0.000 0.217 174 G HA3 -0.192 3.775 3.960 0.011 0.000 0.217 174 G C 1.589 176.514 174.900 0.042 0.000 1.158 174 G CA 0.798 45.915 45.100 0.029 0.000 0.771 174 G HN 0.459 nan 8.290 nan 0.000 0.545 175 L N 0.462 121.714 121.223 0.048 0.000 2.083 175 L HA -0.089 4.258 4.340 0.011 0.000 0.209 175 L C 3.198 180.110 176.870 0.071 0.000 1.083 175 L CA 1.508 56.397 54.840 0.082 0.000 0.752 175 L CB -0.748 41.373 42.059 0.102 0.000 0.899 175 L HN 0.182 nan 8.230 nan 0.000 0.433 176 T N -0.628 113.951 114.554 0.041 0.000 2.708 176 T HA -0.190 4.167 4.350 0.011 0.000 0.266 176 T C 2.037 176.761 174.700 0.040 0.000 1.037 176 T CA 1.327 63.446 62.100 0.032 0.000 1.146 176 T CB -0.155 68.719 68.868 0.010 0.000 0.865 176 T HN 0.294 nan 8.240 nan 0.000 0.435 177 R N 0.857 121.377 120.500 0.034 0.000 2.075 177 R HA -0.027 4.320 4.340 0.011 0.000 0.232 177 R C 2.527 178.857 176.300 0.050 0.000 1.126 177 R CA 1.548 57.667 56.100 0.033 0.000 0.963 177 R CB -0.354 29.960 30.300 0.024 0.000 0.858 177 R HN 0.365 nan 8.270 nan 0.000 0.435 178 N N 0.257 118.995 118.700 0.063 0.000 2.084 178 N HA -0.125 4.622 4.740 0.011 0.000 0.190 178 N C 1.506 177.089 175.510 0.121 0.000 1.030 178 N CA 1.814 54.913 53.050 0.081 0.000 0.849 178 N CB -0.004 38.533 38.487 0.085 0.000 1.012 178 N HN -0.034 nan 8.380 nan 0.000 0.423 179 S N -0.299 115.487 115.700 0.143 0.000 2.383 179 S HA -0.018 4.459 4.470 0.011 0.000 0.227 179 S C 1.999 176.741 174.600 0.237 0.000 1.026 179 S CA 0.909 59.239 58.200 0.216 0.000 0.981 179 S CB -0.524 62.760 63.200 0.140 0.000 0.818 179 S HN 0.592 nan 8.310 nan 0.000 0.472 180 A N 1.054 123.956 122.820 0.137 0.000 1.933 180 A HA -0.046 4.281 4.320 0.011 0.000 0.218 180 A C 2.282 179.923 177.584 0.096 0.000 1.175 180 A CA 1.369 53.472 52.037 0.109 0.000 0.628 180 A CB -0.793 18.237 19.000 0.050 0.000 0.814 180 A HN 0.352 nan 8.150 nan 0.000 0.444 181 V N 0.120 120.079 119.914 0.076 0.000 2.515 181 V HA -0.238 3.888 4.120 0.011 0.000 0.250 181 V C 2.347 178.458 176.094 0.028 0.000 1.058 181 V CA 2.228 64.550 62.300 0.037 0.000 1.064 181 V CB -0.731 31.109 31.823 0.028 0.000 0.675 181 V HN 0.672 nan 8.190 nan 0.000 0.461 182 E N -0.963 119.284 120.200 0.078 0.000 2.051 182 E HA -0.136 4.221 4.350 0.011 0.000 0.189 182 E C 1.774 178.301 176.600 -0.122 0.000 0.979 182 E CA 1.287 57.676 56.400 -0.018 0.000 0.803 182 E CB -0.102 29.614 29.700 0.027 0.000 0.761 182 E HN 0.696 nan 8.360 nan 0.000 0.451 183 Y N 0.049 120.415 120.300 0.111 0.000 2.457 183 Y HA 0.223 4.780 4.550 0.011 0.000 0.263 183 Y C 2.177 178.147 175.900 0.117 0.000 1.164 183 Y CA 0.184 58.413 58.100 0.215 0.000 1.274 183 Y CB 0.168 38.763 38.460 0.225 0.000 1.097 183 Y HN 0.060 nan 8.280 nan 0.000 0.523 184 G N 1.231 110.102 108.800 0.118 0.000 2.450 184 G HA2 -0.288 3.679 3.960 0.011 0.000 0.220 184 G HA3 -0.288 3.679 3.960 0.011 0.000 0.220 184 G C 1.762 176.644 174.900 -0.029 0.000 1.130 184 G CA 0.948 46.076 45.100 0.046 0.000 0.760 184 G HN 0.485 nan 8.290 nan 0.000 0.557 185 R N -0.855 119.535 120.500 -0.184 0.000 2.193 185 R HA -0.053 4.294 4.340 0.011 0.000 0.229 185 R C 1.495 177.605 176.300 -0.318 0.000 1.110 185 R CA 1.210 57.127 56.100 -0.306 0.000 0.988 185 R CB -0.575 29.434 30.300 -0.486 0.000 0.871 185 R HN 0.425 nan 8.270 nan 0.000 0.458 186 Y N 0.332 120.658 120.300 0.042 0.000 2.466 186 Y HA 0.315 4.871 4.550 0.011 0.000 0.272 186 Y C 1.715 177.650 175.900 0.058 0.000 1.169 186 Y CA 0.296 58.428 58.100 0.053 0.000 1.285 186 Y CB 0.582 39.093 38.460 0.085 0.000 1.078 186 Y HN 0.396 nan 8.280 nan 0.000 0.523 187 G N 0.278 109.169 108.800 0.151 0.000 2.176 187 G HA2 -0.274 3.692 3.960 0.011 0.000 0.232 187 G HA3 -0.274 3.692 3.960 0.011 0.000 0.232 187 G C 0.189 175.160 174.900 0.118 0.000 0.986 187 G CA -0.107 45.063 45.100 0.117 0.000 0.643 187 G HN 0.266 nan 8.290 nan 0.000 0.522 188 I N 1.492 122.163 120.570 0.169 0.000 2.575 188 I HA 0.415 4.591 4.170 0.011 0.000 0.285 188 I C 0.544 176.723 176.117 0.103 0.000 1.085 188 I CA -0.383 61.004 61.300 0.145 0.000 1.403 188 I CB 0.687 38.815 38.000 0.214 0.000 1.409 188 I HN -0.054 nan 8.210 nan 0.000 0.557 189 R N 6.994 127.530 120.500 0.060 0.000 2.534 189 R HA 0.652 4.998 4.340 0.011 0.000 0.301 189 R C -1.051 175.263 176.300 0.023 0.000 0.961 189 R CA -0.744 55.371 56.100 0.026 0.000 0.871 189 R CB 1.787 32.079 30.300 -0.013 0.000 1.170 189 R HN 0.546 nan 8.270 nan 0.000 0.446 190 I N 2.984 123.567 120.570 0.021 0.000 2.439 190 I HA 0.361 4.538 4.170 0.011 0.000 0.285 190 I C -0.334 175.786 176.117 0.004 0.000 1.021 190 I CA -0.564 60.748 61.300 0.020 0.000 1.091 190 I CB 1.641 39.663 38.000 0.038 0.000 1.242 190 I HN 0.338 nan 8.210 nan 0.000 0.439 191 N N 3.930 122.627 118.700 -0.005 0.000 2.509 191 N HA 0.832 5.578 4.740 0.011 0.000 0.280 191 N C -1.139 174.372 175.510 0.002 0.000 1.306 191 N CA -0.674 52.371 53.050 -0.007 0.000 0.782 191 N CB 2.688 41.160 38.487 -0.024 0.000 1.493 191 N HN 0.585 nan 8.380 nan 0.000 0.498 192 A N 0.463 123.287 122.820 0.007 0.000 2.413 192 A HA 0.767 5.094 4.320 0.011 0.000 0.307 192 A C -0.491 177.110 177.584 0.029 0.000 1.087 192 A CA -0.708 51.337 52.037 0.014 0.000 0.750 192 A CB 0.853 19.849 19.000 -0.006 0.000 1.296 192 A HN 0.637 nan 8.150 nan 0.000 0.423 193 I N -1.338 119.262 120.570 0.051 0.000 2.607 193 I HA 0.828 5.005 4.170 0.011 0.000 0.305 193 I C 0.116 176.261 176.117 0.046 0.000 0.995 193 I CA -0.936 60.401 61.300 0.061 0.000 1.148 193 I CB 2.329 40.384 38.000 0.093 0.000 1.323 193 I HN 0.588 nan 8.210 nan 0.000 0.461 194 A N 5.774 128.620 122.820 0.043 0.000 2.978 194 A HA 0.588 4.915 4.320 0.011 0.000 0.341 194 A C -2.583 175.036 177.584 0.059 0.000 1.105 194 A CA -1.498 50.559 52.037 0.034 0.000 0.819 194 A CB -0.296 18.710 19.000 0.011 0.000 1.080 194 A HN 0.606 nan 8.150 nan 0.000 0.476 195 P HA 0.250 nan 4.420 nan 0.000 0.271 195 P C 0.558 177.921 177.300 0.106 0.000 1.218 195 P CA 0.532 63.688 63.100 0.093 0.000 0.780 195 P CB 1.685 33.447 31.700 0.103 0.000 0.901 196 G N 1.142 110.009 108.800 0.111 0.000 3.392 196 G HA2 0.463 4.430 3.960 0.011 0.000 0.188 196 G HA3 0.463 4.430 3.960 0.011 0.000 0.188 196 G C -0.400 174.602 174.900 0.170 0.000 1.485 196 G CA -0.262 44.918 45.100 0.134 0.000 0.943 196 G HN 0.565 nan 8.290 nan 0.000 0.627 197 A N 0.580 123.520 122.820 0.199 0.000 2.797 197 A HA 0.522 4.848 4.320 0.011 0.000 0.296 197 A C -0.329 177.477 177.584 0.370 0.000 1.580 197 A CA -0.061 52.150 52.037 0.289 0.000 1.277 197 A CB -0.816 18.283 19.000 0.165 0.000 1.101 197 A HN 0.277 nan 8.150 nan 0.000 0.562 198 I N 1.834 122.581 120.570 0.296 0.000 2.354 198 I HA 0.143 4.320 4.170 0.011 0.000 0.292 198 I C 0.025 176.288 176.117 0.244 0.000 0.989 198 I CA -1.002 60.459 61.300 0.268 0.000 1.188 198 I CB 1.269 39.360 38.000 0.151 0.000 1.342 198 I HN 0.720 nan 8.210 nan 0.000 0.457 199 W N 8.129 129.489 121.300 0.101 0.000 2.585 199 W HA 0.229 4.889 4.660 0.000 0.000 0.337 199 W C -0.276 176.229 176.519 -0.023 0.000 1.226 199 W CA 0.151 57.475 57.345 -0.034 0.000 1.463 199 W CB 0.746 30.130 29.460 -0.126 0.000 1.458 199 W HN 0.697 nan 8.180 nan 0.000 0.458 200 T N 2.282 116.594 114.554 -0.404 0.000 2.864 200 T HA 0.411 4.767 4.350 0.011 0.000 0.289 200 T C -2.213 172.231 174.700 -0.425 0.000 1.082 200 T CA -1.631 60.308 62.100 -0.268 0.000 1.009 200 T CB 2.333 71.115 68.868 -0.142 0.000 1.234 200 T HN -0.045 nan 8.240 nan 0.000 0.526 201 P HA -0.030 nan 4.420 nan 0.000 0.219 201 P C 1.710 178.848 177.300 -0.269 0.000 1.146 201 P CA 0.890 63.847 63.100 -0.239 0.000 0.808 201 P CB -0.002 31.619 31.700 -0.132 0.000 0.779 202 M N -0.908 118.546 119.600 -0.243 0.000 2.132 202 M HA -0.121 4.365 4.480 0.011 0.000 0.263 202 M C 1.583 177.693 176.300 -0.316 0.000 1.065 202 M CA 1.821 56.985 55.300 -0.227 0.000 1.122 202 M CB -0.373 32.130 32.600 -0.162 0.000 1.365 202 M HN -0.231 nan 8.290 nan 0.000 0.411 203 V N 0.491 120.153 119.914 -0.419 0.000 2.515 203 V HA -0.234 3.893 4.120 0.011 0.000 0.250 203 V C 2.163 177.823 176.094 -0.724 0.000 1.058 203 V CA 2.095 64.081 62.300 -0.523 0.000 1.064 203 V CB -0.878 30.635 31.823 -0.515 0.000 0.675 203 V HN 0.588 nan 8.190 nan 0.000 0.461 204 E N 0.707 120.368 120.200 -0.897 0.000 2.051 204 E HA -0.273 4.083 4.350 0.011 0.000 0.192 204 E C 2.221 178.625 176.600 -0.326 0.000 0.991 204 E CA 1.563 57.526 56.400 -0.729 0.000 0.799 204 E CB -0.245 29.147 29.700 -0.514 0.000 0.748 204 E HN 0.671 nan 8.360 nan 0.000 0.449 205 N N -0.101 118.434 118.700 -0.275 0.000 2.244 205 N HA -0.145 4.601 4.740 0.011 0.000 0.183 205 N C 1.917 177.323 175.510 -0.173 0.000 1.016 205 N CA 1.143 54.087 53.050 -0.176 0.000 0.866 205 N CB -0.027 38.369 38.487 -0.151 0.000 0.980 205 N HN 0.058 nan 8.380 nan 0.000 0.430 206 S N 0.354 115.916 115.700 -0.231 0.000 2.368 206 S HA -0.044 4.433 4.470 0.011 0.000 0.225 206 S C 2.011 176.506 174.600 -0.176 0.000 1.030 206 S CA 0.808 58.877 58.200 -0.219 0.000 0.999 206 S CB -0.078 62.949 63.200 -0.288 0.000 0.844 206 S HN 0.271 nan 8.310 nan 0.000 0.459 207 M N 0.871 120.367 119.600 -0.174 0.000 2.296 207 M HA 0.045 4.532 4.480 0.011 0.000 0.265 207 M C 2.050 178.330 176.300 -0.034 0.000 1.064 207 M CA 1.262 56.516 55.300 -0.076 0.000 1.109 207 M CB -1.198 31.413 32.600 0.019 0.000 1.396 207 M HN 0.234 nan 8.290 nan 0.000 0.430 208 K N 0.476 120.845 120.400 -0.051 0.000 2.097 208 K HA -0.118 4.209 4.320 0.011 0.000 0.205 208 K C 2.053 178.633 176.600 -0.034 0.000 1.050 208 K CA 1.237 57.505 56.287 -0.031 0.000 0.938 208 K CB 0.062 32.536 32.500 -0.043 0.000 0.718 208 K HN 0.383 nan 8.250 nan 0.000 0.442 209 Q N -0.206 119.561 119.800 -0.055 0.000 2.079 209 Q HA -0.152 4.194 4.340 0.011 0.000 0.200 209 Q C 2.042 178.025 176.000 -0.028 0.000 0.974 209 Q CA 1.194 56.969 55.803 -0.047 0.000 0.840 209 Q CB -0.159 28.540 28.738 -0.064 0.000 0.898 209 Q HN 0.218 nan 8.270 nan 0.000 0.430 210 L N 1.018 122.224 121.223 -0.030 0.000 2.012 210 L HA -0.126 4.221 4.340 0.011 0.000 0.210 210 L C 0.294 177.173 176.870 0.014 0.000 1.073 210 L CA 1.753 56.591 54.840 -0.003 0.000 0.748 210 L CB 0.144 42.201 42.059 -0.003 0.000 0.891 210 L HN 0.073 nan 8.230 nan 0.000 0.431 211 D N -2.623 117.786 120.400 0.014 0.000 2.381 211 D HA 0.227 4.873 4.640 0.011 0.000 0.245 211 D C -2.100 174.208 176.300 0.014 0.000 1.297 211 D CA -1.670 52.342 54.000 0.020 0.000 0.931 211 D CB 1.196 42.016 40.800 0.035 0.000 1.334 211 D HN -0.093 nan 8.370 nan 0.000 0.535 212 P HA -0.131 nan 4.420 nan 0.000 0.216 212 P C 1.116 178.420 177.300 0.006 0.000 1.153 212 P CA 0.959 64.060 63.100 0.001 0.000 0.858 212 P CB 0.470 32.167 31.700 -0.004 0.000 0.789 213 E N -1.729 118.476 120.200 0.009 0.000 2.274 213 E HA -0.044 4.312 4.350 0.011 0.000 0.194 213 E C 0.600 177.209 176.600 0.014 0.000 0.996 213 E CA 0.854 57.260 56.400 0.010 0.000 0.840 213 E CB -0.353 29.353 29.700 0.009 0.000 0.772 213 E HN 0.181 nan 8.360 nan 0.000 0.491 214 N N -0.382 118.330 118.700 0.020 0.000 2.732 214 N HA 0.075 4.821 4.740 0.011 0.000 0.235 214 N C -2.275 173.257 175.510 0.037 0.000 1.466 214 N CA -1.097 51.968 53.050 0.025 0.000 0.751 214 N CB 1.144 39.646 38.487 0.026 0.000 1.317 214 N HN -0.149 nan 8.380 nan 0.000 0.525 215 P HA -0.117 nan 4.420 nan 0.000 0.220 215 P C 1.306 178.655 177.300 0.081 0.000 1.148 215 P CA 0.700 63.835 63.100 0.058 0.000 0.803 215 P CB 0.809 32.541 31.700 0.054 0.000 0.782 216 R N 0.896 121.429 120.500 0.055 0.000 2.075 216 R HA -0.086 4.261 4.340 0.011 0.000 0.232 216 R C 2.571 178.900 176.300 0.049 0.000 1.126 216 R CA 1.563 57.683 56.100 0.034 0.000 0.963 216 R CB -0.497 29.805 30.300 0.004 0.000 0.858 216 R HN 0.001 nan 8.270 nan 0.000 0.435 217 K N -0.355 120.075 120.400 0.051 0.000 2.097 217 K HA -0.077 4.249 4.320 0.011 0.000 0.205 217 K C 1.865 178.521 176.600 0.094 0.000 1.050 217 K CA 1.274 57.597 56.287 0.060 0.000 0.938 217 K CB -0.118 32.410 32.500 0.046 0.000 0.718 217 K HN 0.238 nan 8.250 nan 0.000 0.442 218 A N 1.235 124.116 122.820 0.101 0.000 1.877 218 A HA -0.126 4.201 4.320 0.011 0.000 0.216 218 A C 2.346 180.056 177.584 0.211 0.000 1.186 218 A CA 1.943 54.059 52.037 0.133 0.000 0.620 218 A CB -0.845 18.213 19.000 0.097 0.000 0.822 218 A HN 0.482 nan 8.150 nan 0.000 0.443 219 A N -0.298 122.654 122.820 0.221 0.000 1.902 219 A HA -0.151 4.176 4.320 0.011 0.000 0.217 219 A C 1.976 179.802 177.584 0.404 0.000 1.181 219 A CA 2.174 54.428 52.037 0.360 0.000 0.623 219 A CB -0.509 18.644 19.000 0.255 0.000 0.818 219 A HN 0.591 nan 8.150 nan 0.000 0.443 220 E N 0.541 120.879 120.200 0.230 0.000 2.051 220 E HA -0.201 4.156 4.350 0.011 0.000 0.192 220 E C 1.853 178.554 176.600 0.167 0.000 0.991 220 E CA 1.942 58.450 56.400 0.180 0.000 0.799 220 E CB -0.315 29.441 29.700 0.094 0.000 0.748 220 E HN 0.719 nan 8.360 nan 0.000 0.449 221 E N -0.789 119.508 120.200 0.161 0.000 2.150 221 E HA -0.144 4.212 4.350 0.011 0.000 0.193 221 E C 1.903 178.587 176.600 0.140 0.000 0.985 221 E CA 0.762 57.235 56.400 0.122 0.000 0.814 221 E CB -0.296 29.468 29.700 0.108 0.000 0.752 221 E HN 0.319 nan 8.360 nan 0.000 0.466 222 F N 1.123 121.122 119.950 0.081 0.000 2.171 222 F HA -0.144 4.388 4.527 0.007 0.000 0.300 222 F C 2.028 177.818 175.800 -0.016 0.000 1.090 222 F CA 0.890 58.926 58.000 0.059 0.000 1.293 222 F CB 0.124 39.202 39.000 0.131 0.000 1.013 222 F HN -0.065 nan 8.300 nan 0.000 0.486 223 I N 0.024 120.637 120.570 0.071 0.000 3.578 223 I HA -0.083 4.094 4.170 0.011 0.000 0.295 223 I C 1.938 177.980 176.117 -0.125 0.000 1.280 223 I CA 0.578 61.788 61.300 -0.150 0.000 1.347 223 I CB -0.566 37.257 38.000 -0.296 0.000 1.051 223 I HN 0.073 nan 8.210 nan 0.000 0.460 224 Q N -0.163 119.596 119.800 -0.070 0.000 2.152 224 Q HA -0.174 4.172 4.340 0.011 0.000 0.206 224 Q C 2.357 178.305 176.000 -0.086 0.000 0.985 224 Q CA 1.669 57.437 55.803 -0.057 0.000 0.863 224 Q CB -0.881 27.838 28.738 -0.031 0.000 0.904 224 Q HN 0.438 nan 8.270 nan 0.000 0.422 225 V N 1.499 121.333 119.914 -0.134 0.000 3.217 225 V HA -0.026 4.100 4.120 0.011 0.000 0.264 225 V C 0.869 176.886 176.094 -0.128 0.000 1.135 225 V CA 0.136 62.357 62.300 -0.132 0.000 1.142 225 V CB -0.320 31.403 31.823 -0.167 0.000 0.754 225 V HN 0.321 nan 8.190 nan 0.000 0.484 226 N N 0.936 119.548 118.700 -0.147 0.000 2.454 226 N HA 0.039 4.786 4.740 0.011 0.000 0.260 226 N C -1.679 173.786 175.510 -0.075 0.000 1.218 226 N CA -0.923 52.055 53.050 -0.121 0.000 0.904 226 N CB 1.735 40.137 38.487 -0.142 0.000 1.065 226 N HN 0.142 nan 8.380 nan 0.000 0.462 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 1.198 178.481 177.300 -0.027 0.000 1.148 227 P CA 1.296 64.376 63.100 -0.033 0.000 0.822 227 P CB 0.161 31.847 31.700 -0.022 0.000 0.784 228 S N -1.826 113.857 115.700 -0.028 0.000 2.527 228 S HA 0.015 4.492 4.470 0.011 0.000 0.222 228 S C 0.862 175.451 174.600 -0.019 0.000 0.985 228 S CA 0.249 58.439 58.200 -0.018 0.000 0.921 228 S CB -0.737 62.458 63.200 -0.009 0.000 0.772 228 S HN -0.060 nan 8.310 nan 0.000 0.529 229 K N 0.541 120.920 120.400 -0.035 0.000 3.160 229 K HA -0.193 4.134 4.320 0.011 0.000 0.280 229 K C 0.029 176.616 176.600 -0.021 0.000 1.154 229 K CA 1.578 57.846 56.287 -0.033 0.000 0.822 229 K CB -2.275 30.215 32.500 -0.018 0.000 1.239 229 K HN 0.954 nan 8.250 nan 0.000 0.489 230 R N -2.482 118.000 120.500 -0.030 0.000 2.716 230 R HA 0.475 4.821 4.340 0.011 0.000 0.271 230 R C -0.934 175.364 176.300 -0.002 0.000 1.028 230 R CA -1.083 55.027 56.100 0.016 0.000 0.883 230 R CB 0.582 30.912 30.300 0.050 0.000 1.250 230 R HN -0.138 nan 8.270 nan 0.000 0.465 231 Y N 0.148 120.496 120.300 0.081 0.000 2.301 231 Y HA 0.451 5.007 4.550 0.010 0.000 0.328 231 Y C 1.325 177.294 175.900 0.116 0.000 1.242 231 Y CA 1.066 59.251 58.100 0.140 0.000 1.323 231 Y CB 1.405 39.983 38.460 0.196 0.000 1.266 231 Y HN 0.826 nan 8.280 nan 0.000 0.527 232 G N 1.372 110.341 108.800 0.282 0.000 2.504 232 G HA2 0.438 4.404 3.960 0.011 0.000 0.288 232 G HA3 0.438 4.404 3.960 0.011 0.000 0.288 232 G C -0.887 174.145 174.900 0.219 0.000 1.182 232 G CA -0.654 44.561 45.100 0.192 0.000 0.894 232 G HN 0.465 nan 8.290 nan 0.000 0.521 233 E N -0.490 119.802 120.200 0.153 0.000 2.235 233 E HA 0.450 4.806 4.350 0.011 0.000 0.265 233 E C 1.186 177.853 176.600 0.112 0.000 0.940 233 E CA -0.463 56.023 56.400 0.144 0.000 0.819 233 E CB 1.914 31.678 29.700 0.107 0.000 1.206 233 E HN 0.381 nan 8.360 nan 0.000 0.409 234 A N 2.856 125.739 122.820 0.105 0.000 1.917 234 A HA -0.141 4.185 4.320 0.011 0.000 0.219 234 A C -0.672 176.948 177.584 0.059 0.000 1.182 234 A CA 1.735 53.820 52.037 0.080 0.000 0.633 234 A CB -1.386 17.655 19.000 0.068 0.000 0.819 234 A HN 0.403 nan 8.150 nan 0.000 0.448 235 P HA -0.094 nan 4.420 nan 0.000 0.222 235 P C 0.937 178.254 177.300 0.029 0.000 1.147 235 P CA 1.131 64.250 63.100 0.031 0.000 0.790 235 P CB -0.027 31.690 31.700 0.029 0.000 0.780 236 E N -0.965 119.261 120.200 0.043 0.000 2.208 236 E HA -0.072 4.284 4.350 0.011 0.000 0.193 236 E C 1.633 178.256 176.600 0.037 0.000 0.988 236 E CA 0.639 57.063 56.400 0.040 0.000 0.828 236 E CB -0.249 29.482 29.700 0.052 0.000 0.763 236 E HN 0.239 nan 8.360 nan 0.000 0.478 237 I N 0.977 121.573 120.570 0.044 0.000 2.400 237 I HA -0.084 4.093 4.170 0.011 0.000 0.248 237 I C 2.516 178.626 176.117 -0.010 0.000 1.109 237 I CA 0.705 62.029 61.300 0.039 0.000 1.425 237 I CB -1.237 36.807 38.000 0.074 0.000 1.094 237 I HN -0.021 nan 8.210 nan 0.000 0.425 238 A N 1.265 124.073 122.820 -0.019 0.000 1.948 238 A HA -0.188 4.138 4.320 0.011 0.000 0.220 238 A C 2.554 180.096 177.584 -0.069 0.000 1.177 238 A CA 2.148 54.138 52.037 -0.078 0.000 0.636 238 A CB -0.724 18.247 19.000 -0.048 0.000 0.815 238 A HN 0.417 nan 8.150 nan 0.000 0.449 239 A N -0.699 122.112 122.820 -0.016 0.000 1.933 239 A HA 0.020 4.346 4.320 0.011 0.000 0.218 239 A C 2.211 179.829 177.584 0.055 0.000 1.175 239 A CA 1.800 53.847 52.037 0.016 0.000 0.628 239 A CB -0.801 18.210 19.000 0.018 0.000 0.814 239 A HN 0.425 nan 8.150 nan 0.000 0.444 240 V N -0.477 119.466 119.914 0.048 0.000 2.379 240 V HA -0.177 3.949 4.120 0.011 0.000 0.245 240 V C 2.522 178.678 176.094 0.103 0.000 1.044 240 V CA 1.759 64.132 62.300 0.121 0.000 1.036 240 V CB -0.693 31.184 31.823 0.089 0.000 0.664 240 V HN 0.355 nan 8.190 nan 0.000 0.453 241 V N 0.583 120.454 119.914 -0.072 0.000 2.407 241 V HA -0.225 3.901 4.120 0.011 0.000 0.248 241 V C 2.730 178.730 176.094 -0.156 0.000 1.055 241 V CA 1.890 64.045 62.300 -0.242 0.000 1.049 241 V CB -1.133 30.304 31.823 -0.644 0.000 0.662 241 V HN 0.544 nan 8.190 nan 0.000 0.455 242 A N -0.032 122.740 122.820 -0.080 0.000 1.933 242 A HA -0.234 4.093 4.320 0.011 0.000 0.218 242 A C 2.098 179.833 177.584 0.252 0.000 1.175 242 A CA 1.999 54.056 52.037 0.033 0.000 0.628 242 A CB -0.673 18.348 19.000 0.036 0.000 0.814 242 A HN 0.563 nan 8.150 nan 0.000 0.444 243 F N 0.737 120.727 119.950 0.066 0.000 2.075 243 F HA -0.115 4.419 4.527 0.011 0.000 0.297 243 F C 1.739 177.575 175.800 0.060 0.000 1.113 243 F CA 1.732 59.770 58.000 0.063 0.000 1.218 243 F CB -0.573 38.443 39.000 0.026 0.000 0.984 243 F HN 0.117 nan 8.300 nan 0.000 0.472 244 L N 0.027 121.014 121.223 -0.393 0.000 2.275 244 L HA -0.142 4.205 4.340 0.011 0.000 0.215 244 L C 2.001 178.733 176.870 -0.230 0.000 1.119 244 L CA 0.693 55.242 54.840 -0.485 0.000 0.790 244 L CB -0.486 41.432 42.059 -0.236 0.000 0.919 244 L HN 0.266 nan 8.230 nan 0.000 0.443 245 L N -1.220 119.974 121.223 -0.048 0.000 2.607 245 L HA 0.104 4.450 4.340 0.011 0.000 0.228 245 L C 1.276 178.238 176.870 0.154 0.000 1.123 245 L CA -0.239 54.662 54.840 0.102 0.000 0.890 245 L CB 0.035 42.194 42.059 0.167 0.000 1.103 245 L HN 0.252 nan 8.230 nan 0.000 0.468 246 S N -2.474 113.230 115.700 0.007 0.000 2.758 246 S HA 0.209 4.686 4.470 0.011 0.000 0.292 246 S C 0.590 175.072 174.600 -0.198 0.000 1.131 246 S CA -0.699 57.349 58.200 -0.254 0.000 0.997 246 S CB 1.399 64.460 63.200 -0.232 0.000 1.111 246 S HN -0.008 nan 8.310 nan 0.000 0.552 247 D N 0.496 120.774 120.400 -0.203 0.000 2.350 247 D HA 0.005 4.651 4.640 0.011 0.000 0.216 247 D C 0.760 177.028 176.300 -0.053 0.000 0.968 247 D CA 0.742 54.675 54.000 -0.111 0.000 0.894 247 D CB -0.341 40.397 40.800 -0.103 0.000 0.909 247 D HN 0.522 nan 8.370 nan 0.000 0.520 248 D N 0.056 120.439 120.400 -0.029 0.000 2.310 248 D HA -0.038 4.609 4.640 0.011 0.000 0.212 248 D C 1.259 177.603 176.300 0.072 0.000 0.965 248 D CA 0.493 54.552 54.000 0.099 0.000 0.879 248 D CB 0.036 41.005 40.800 0.281 0.000 0.921 248 D HN 0.144 nan 8.370 nan 0.000 0.510 249 A N 0.342 123.053 122.820 -0.182 0.000 2.507 249 A HA 0.142 4.468 4.320 0.011 0.000 0.270 249 A C 1.830 179.362 177.584 -0.086 0.000 1.318 249 A CA 0.147 52.014 52.037 -0.284 0.000 0.924 249 A CB -0.244 18.378 19.000 -0.631 0.000 1.061 249 A HN 0.097 nan 8.150 nan 0.000 0.516 250 S N -1.391 114.308 115.700 -0.002 0.000 2.465 250 S HA -0.174 4.302 4.470 0.011 0.000 0.241 250 S C 1.080 175.775 174.600 0.158 0.000 1.000 250 S CA 1.416 59.648 58.200 0.053 0.000 0.964 250 S CB -0.454 62.777 63.200 0.052 0.000 0.763 250 S HN 0.612 nan 8.310 nan 0.000 0.512 251 Y N 1.051 121.348 120.300 -0.005 0.000 2.641 251 Y HA 0.504 5.061 4.550 0.011 0.000 0.248 251 Y C -0.280 175.628 175.900 0.014 0.000 1.170 251 Y CA -1.181 56.925 58.100 0.008 0.000 1.201 251 Y CB 0.723 39.194 38.460 0.018 0.000 1.232 251 Y HN 0.052 nan 8.280 nan 0.000 0.537 252 V N 2.288 122.193 119.914 -0.015 0.000 2.370 252 V HA 0.358 4.484 4.120 0.011 0.000 0.279 252 V C -0.522 175.516 176.094 -0.093 0.000 1.029 252 V CA -0.466 61.803 62.300 -0.052 0.000 0.870 252 V CB 1.152 32.965 31.823 -0.017 0.000 0.984 252 V HN 0.339 nan 8.190 nan 0.000 0.451 253 N N 3.037 121.671 118.700 -0.110 0.000 2.331 253 N HA 0.616 5.363 4.740 0.011 0.000 0.280 253 N C 0.055 175.531 175.510 -0.057 0.000 1.155 253 N CA 0.216 53.217 53.050 -0.083 0.000 0.822 253 N CB 1.981 40.402 38.487 -0.110 0.000 1.619 253 N HN 0.936 nan 8.380 nan 0.000 0.476 254 A N 0.077 122.882 122.820 -0.025 0.000 2.861 254 A HA -0.173 4.154 4.320 0.011 0.000 0.261 254 A C 0.478 178.056 177.584 -0.009 0.000 1.351 254 A CA 1.818 53.849 52.037 -0.010 0.000 0.904 254 A CB -2.896 16.097 19.000 -0.011 0.000 1.076 254 A HN 1.100 nan 8.150 nan 0.000 0.729 255 T N -2.805 111.744 114.554 -0.009 0.000 2.927 255 T HA 0.680 5.036 4.350 0.011 0.000 0.281 255 T C -0.164 174.540 174.700 0.007 0.000 0.998 255 T CA -0.231 61.870 62.100 0.002 0.000 1.019 255 T CB 2.082 70.959 68.868 0.014 0.000 1.061 255 T HN 1.083 nan 8.240 nan 0.000 0.518 256 V N 2.046 121.966 119.914 0.010 0.000 2.444 256 V HA 0.464 4.591 4.120 0.011 0.000 0.294 256 V C -0.407 175.701 176.094 0.023 0.000 1.022 256 V CA -0.833 61.471 62.300 0.007 0.000 0.850 256 V CB 1.664 33.479 31.823 -0.012 0.000 0.992 256 V HN 0.873 nan 8.190 nan 0.000 0.426 257 V N 7.692 127.628 119.914 0.037 0.000 2.311 257 V HA 0.358 4.485 4.120 0.011 0.000 0.275 257 V C -2.395 173.726 176.094 0.046 0.000 1.022 257 V CA -1.907 60.425 62.300 0.053 0.000 0.830 257 V CB 1.510 33.386 31.823 0.088 0.000 1.012 257 V HN 0.713 nan 8.190 nan 0.000 0.452 258 P HA 0.395 nan 4.420 nan 0.000 0.275 258 P C -0.425 176.900 177.300 0.042 0.000 1.227 258 P CA -0.029 63.093 63.100 0.036 0.000 0.781 258 P CB 0.666 32.383 31.700 0.027 0.000 0.906 259 I N 3.069 123.669 120.570 0.050 0.000 2.782 259 I HA 0.226 4.402 4.170 0.011 0.000 0.279 259 I C -0.116 176.036 176.117 0.058 0.000 1.247 259 I CA -0.097 61.234 61.300 0.052 0.000 1.062 259 I CB 0.787 38.823 38.000 0.061 0.000 1.421 259 I HN 0.306 nan 8.210 nan 0.000 0.558 260 D N 2.135 122.563 120.400 0.045 0.000 2.636 260 D HA 0.162 4.808 4.640 0.011 0.000 0.270 260 D C 1.139 177.452 176.300 0.022 0.000 1.430 260 D CA 0.070 54.096 54.000 0.044 0.000 0.796 260 D CB 0.599 41.426 40.800 0.044 0.000 1.117 260 D HN 0.506 nan 8.370 nan 0.000 0.480 261 G N 0.146 108.958 108.800 0.019 0.000 2.189 261 G HA2 -0.124 3.842 3.960 0.011 0.000 0.267 261 G HA3 -0.124 3.842 3.960 0.011 0.000 0.267 261 G C 1.241 176.139 174.900 -0.003 0.000 0.975 261 G CA 0.700 45.803 45.100 0.005 0.000 0.644 261 G HN 1.524 nan 8.290 nan 0.000 0.537 262 G N -1.085 107.716 108.800 0.002 0.000 2.163 262 G HA2 -0.235 3.732 3.960 0.011 0.000 0.213 262 G HA3 -0.235 3.732 3.960 0.011 0.000 0.213 262 G C 0.749 175.646 174.900 -0.005 0.000 0.991 262 G CA 1.248 46.349 45.100 0.000 0.000 0.653 262 G HN 1.144 nan 8.290 nan 0.000 0.518 263 Q N 0.931 120.722 119.800 -0.014 0.000 2.167 263 Q HA -0.035 4.311 4.340 0.011 0.000 0.202 263 Q C 2.755 178.745 176.000 -0.015 0.000 0.970 263 Q CA 2.241 58.026 55.803 -0.030 0.000 0.855 263 Q CB -0.162 28.541 28.738 -0.058 0.000 0.911 263 Q HN 0.888 nan 8.270 nan 0.000 0.438 264 S N -0.697 115.005 115.700 0.003 0.000 2.447 264 S HA -0.023 4.453 4.470 0.011 0.000 0.233 264 S C 1.838 176.450 174.600 0.021 0.000 1.006 264 S CA 0.740 58.948 58.200 0.013 0.000 0.957 264 S CB -0.058 63.154 63.200 0.021 0.000 0.773 264 S HN 0.423 nan 8.310 nan 0.000 0.507 265 A N 1.129 123.962 122.820 0.020 0.000 2.132 265 A HA 0.706 5.032 4.320 0.011 0.000 0.213 265 A C 1.225 178.834 177.584 0.043 0.000 1.154 265 A CA 0.384 52.439 52.037 0.030 0.000 0.753 265 A CB -0.658 18.355 19.000 0.023 0.000 0.826 265 A HN 0.777 nan 8.150 nan 0.000 0.469 266 A N -0.663 122.176 122.820 0.031 0.000 2.354 266 A HA 0.508 4.835 4.320 0.011 0.000 0.269 266 A C -0.081 177.546 177.584 0.072 0.000 1.109 266 A CA -0.413 51.650 52.037 0.044 0.000 0.800 266 A CB -0.044 18.960 19.000 0.006 0.000 1.045 266 A HN 0.453 nan 8.150 nan 0.000 0.489 267 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 267 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 267 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 267 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 267 Y HN 0.000 nan 8.280 nan 0.000 0.758