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 3fa4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT XXXXXXXGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA G 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 M N 1.555 121.160 119.600 0.009 0.000 2.227 3 M HA 0.577 5.057 4.480 0.000 0.000 0.335 3 M C -1.398 174.910 176.300 0.012 0.000 1.053 3 M CA -0.704 54.602 55.300 0.009 0.000 0.973 3 M CB 1.670 34.275 32.600 0.009 0.000 1.623 3 M HN 0.043 nan 8.290 nan 0.000 0.434 4 V N 3.168 123.089 119.914 0.011 0.000 2.680 4 V HA 0.576 4.696 4.120 0.000 0.000 0.309 4 V C -0.207 175.896 176.094 0.016 0.000 1.052 4 V CA -0.503 61.805 62.300 0.014 0.000 0.908 4 V CB 2.377 34.208 31.823 0.013 0.000 1.001 4 V HN 0.877 nan 8.190 nan 0.000 0.431 5 T N 2.517 117.084 114.554 0.021 0.000 2.940 5 T HA 0.620 4.970 4.350 0.000 0.000 0.288 5 T C 0.830 175.545 174.700 0.025 0.000 1.033 5 T CA 0.287 62.402 62.100 0.025 0.000 1.033 5 T CB 1.771 70.659 68.868 0.035 0.000 1.079 5 T HN 0.833 nan 8.240 nan 0.000 0.496 6 A N 2.215 125.051 122.820 0.025 0.000 2.208 6 A HA 0.452 4.772 4.320 0.000 0.000 0.209 6 A C 2.313 179.915 177.584 0.030 0.000 1.161 6 A CA 1.118 53.169 52.037 0.025 0.000 0.782 6 A CB -0.792 18.221 19.000 0.022 0.000 0.816 6 A HN 0.995 nan 8.150 nan 0.000 0.477 7 A N -0.318 122.525 122.820 0.039 0.000 1.940 7 A HA -0.116 4.204 4.320 0.000 0.000 0.219 7 A C 2.265 179.868 177.584 0.032 0.000 1.176 7 A CA 2.372 54.435 52.037 0.043 0.000 0.631 7 A CB -1.110 17.926 19.000 0.060 0.000 0.814 7 A HN 0.397 nan 8.150 nan 0.000 0.446 8 T N 0.229 114.802 114.554 0.030 0.000 2.643 8 T HA -0.174 4.176 4.350 0.000 0.000 0.264 8 T C 2.427 177.140 174.700 0.022 0.000 1.045 8 T CA 2.281 64.397 62.100 0.026 0.000 1.155 8 T CB -0.512 68.370 68.868 0.024 0.000 0.863 8 T HN 0.811 nan 8.240 nan 0.000 0.420 9 S N 1.669 117.381 115.700 0.021 0.000 2.382 9 S HA -0.083 4.388 4.470 0.000 0.000 0.228 9 S C 2.112 176.722 174.600 0.017 0.000 1.027 9 S CA 0.986 59.197 58.200 0.019 0.000 0.991 9 S CB -0.684 62.528 63.200 0.019 0.000 0.823 9 S HN 0.265 nan 8.310 nan 0.000 0.469 10 L N 2.051 123.283 121.223 0.016 0.000 2.046 10 L HA 0.074 4.415 4.340 0.000 0.000 0.208 10 L C 2.684 179.558 176.870 0.005 0.000 1.077 10 L CA 2.132 56.977 54.840 0.009 0.000 0.747 10 L CB -1.103 40.962 42.059 0.011 0.000 0.896 10 L HN 0.388 nan 8.230 nan 0.000 0.432 11 R N -0.633 119.873 120.500 0.010 0.000 2.096 11 R HA -0.177 4.163 4.340 0.000 0.000 0.240 11 R C 2.380 178.688 176.300 0.013 0.000 1.139 11 R CA 1.898 58.004 56.100 0.011 0.000 0.952 11 R CB -0.178 30.132 30.300 0.017 0.000 0.854 11 R HN 0.379 nan 8.270 nan 0.000 0.436 12 R N -0.236 120.274 120.500 0.015 0.000 2.115 12 R HA -0.027 4.313 4.340 0.000 0.000 0.230 12 R C 2.290 178.599 176.300 0.016 0.000 1.111 12 R CA 1.078 57.189 56.100 0.017 0.000 0.976 12 R CB -0.428 29.883 30.300 0.018 0.000 0.870 12 R HN 0.292 nan 8.270 nan 0.000 0.445 13 A N 1.948 124.776 122.820 0.013 0.000 1.877 13 A HA -0.121 4.199 4.320 0.000 0.000 0.216 13 A C 2.281 179.871 177.584 0.011 0.000 1.186 13 A CA 1.148 53.193 52.037 0.014 0.000 0.620 13 A CB -0.608 18.396 19.000 0.008 0.000 0.822 13 A HN 0.173 nan 8.150 nan 0.000 0.443 14 L N -0.603 120.620 121.223 0.000 0.000 2.191 14 L HA -0.190 4.150 4.340 0.000 0.000 0.212 14 L C 2.446 179.322 176.870 0.010 0.000 1.103 14 L CA 1.319 56.155 54.840 -0.006 0.000 0.769 14 L CB -0.469 41.575 42.059 -0.026 0.000 0.908 14 L HN 0.496 nan 8.230 nan 0.000 0.438 15 E N -0.502 119.708 120.200 0.018 0.000 2.152 15 E HA -0.104 4.246 4.350 0.000 0.000 0.192 15 E C 0.882 177.498 176.600 0.027 0.000 0.983 15 E CA 0.019 56.434 56.400 0.026 0.000 0.818 15 E CB -0.024 29.691 29.700 0.026 0.000 0.758 15 E HN 0.325 nan 8.360 nan 0.000 0.467 16 N N 1.914 120.629 118.700 0.025 0.000 2.420 16 N HA -0.006 4.735 4.740 0.000 0.000 0.262 16 N C -1.747 173.783 175.510 0.033 0.000 1.144 16 N CA -1.299 51.768 53.050 0.028 0.000 0.952 16 N CB 1.169 39.673 38.487 0.029 0.000 1.081 16 N HN -0.100 nan 8.380 nan 0.000 0.480 17 P HA -0.049 nan 4.420 nan 0.000 0.228 17 P C 0.059 177.384 177.300 0.042 0.000 1.151 17 P CA 0.864 63.984 63.100 0.034 0.000 0.770 17 P CB 0.547 32.264 31.700 0.028 0.000 0.786 18 D N -0.634 119.792 120.400 0.043 0.000 2.305 18 D HA 0.019 4.659 4.640 0.000 0.000 0.206 18 D C 0.519 176.869 176.300 0.084 0.000 0.974 18 D CA 0.532 54.563 54.000 0.052 0.000 0.871 18 D CB -0.196 40.627 40.800 0.039 0.000 0.947 18 D HN 0.086 nan 8.370 nan 0.000 0.516 19 S N 0.656 116.407 115.700 0.084 0.000 2.533 19 S HA 0.208 4.679 4.470 0.000 0.000 0.282 19 S C -0.264 174.440 174.600 0.173 0.000 1.304 19 S CA -0.315 57.946 58.200 0.102 0.000 1.063 19 S CB 0.463 63.697 63.200 0.056 0.000 0.881 19 S HN 0.108 nan 8.310 nan 0.000 0.493 20 F N 4.466 124.426 119.950 0.017 0.000 2.518 20 F HA 0.543 5.070 4.527 0.000 0.000 0.323 20 F C -1.119 174.695 175.800 0.023 0.000 1.129 20 F CA -1.203 56.807 58.000 0.018 0.000 0.920 20 F CB 0.767 39.783 39.000 0.027 0.000 1.160 20 F HN 0.330 nan 8.300 nan 0.000 0.440 21 I N 7.540 127.730 120.570 -0.633 0.000 2.339 21 I HA 0.334 4.504 4.170 0.000 0.000 0.290 21 I C -0.687 175.095 176.117 -0.559 0.000 0.994 21 I CA -0.855 60.196 61.300 -0.417 0.000 1.191 21 I CB 1.142 38.992 38.000 -0.250 0.000 1.343 21 I HN 0.240 nan 8.210 nan 0.000 0.458 22 V N 5.772 125.543 119.914 -0.238 0.000 2.350 22 V HA 0.598 4.718 4.120 0.000 0.000 0.276 22 V C 0.506 176.592 176.094 -0.013 0.000 1.028 22 V CA -0.537 61.710 62.300 -0.089 0.000 0.860 22 V CB 1.392 33.347 31.823 0.220 0.000 0.990 22 V HN 0.869 nan 8.190 nan 0.000 0.453 23 A N 8.148 130.901 122.820 -0.112 0.000 2.431 23 A HA 0.767 5.087 4.320 0.000 0.000 0.318 23 A C -2.554 174.996 177.584 -0.055 0.000 1.330 23 A CA -1.637 50.362 52.037 -0.064 0.000 0.804 23 A CB 0.805 19.781 19.000 -0.041 0.000 1.135 23 A HN 0.580 nan 8.150 nan 0.000 0.483 24 P HA 0.180 nan 4.420 nan 0.000 0.271 24 P C 0.519 177.864 177.300 0.076 0.000 1.218 24 P CA 0.303 63.348 63.100 -0.093 0.000 0.780 24 P CB 1.015 32.386 31.700 -0.548 0.000 0.901 25 G N 1.631 110.559 108.800 0.213 0.000 2.354 25 G HA2 0.439 4.399 3.960 0.000 0.000 0.266 25 G HA3 0.439 4.399 3.960 0.000 0.000 0.266 25 G C 0.036 175.038 174.900 0.171 0.000 1.242 25 G CA -0.293 44.987 45.100 0.299 0.000 0.923 25 G HN 0.495 nan 8.290 nan 0.000 0.476 26 V N 1.527 121.499 119.914 0.097 0.000 2.960 26 V HA 0.811 4.931 4.120 0.000 0.000 0.315 26 V C 0.111 176.240 176.094 0.059 0.000 1.087 26 V CA -0.972 61.353 62.300 0.040 0.000 0.982 26 V CB 1.759 33.545 31.823 -0.062 0.000 1.039 26 V HN 0.935 nan 8.190 nan 0.000 0.437 27 Y N 0.227 120.480 120.300 -0.078 0.000 2.590 27 Y HA 0.637 5.187 4.550 0.000 0.000 0.263 27 Y C -0.139 175.710 175.900 -0.085 0.000 1.069 27 Y CA -0.014 58.031 58.100 -0.091 0.000 1.242 27 Y CB 0.252 38.656 38.460 -0.093 0.000 1.357 27 Y HN 0.793 nan 8.280 nan 0.000 0.556 28 D N -0.689 119.475 120.400 -0.392 0.000 2.851 28 D HA 0.256 4.897 4.640 0.000 0.000 0.339 28 D C 1.101 177.242 176.300 -0.266 0.000 1.347 28 D CA -0.179 53.648 54.000 -0.287 0.000 0.888 28 D CB 0.703 41.329 40.800 -0.290 0.000 1.431 28 D HN 0.038 nan 8.370 nan 0.000 0.509 29 G N -0.240 108.449 108.800 -0.185 0.000 2.403 29 G HA2 -0.082 3.879 3.960 0.000 0.000 0.216 29 G HA3 -0.082 3.879 3.960 0.000 0.000 0.216 29 G C 1.514 176.333 174.900 -0.135 0.000 1.154 29 G CA 0.580 45.600 45.100 -0.134 0.000 0.784 29 G HN 0.342 nan 8.290 nan 0.000 0.538 30 L N 1.329 122.456 121.223 -0.160 0.000 1.961 30 L HA -0.155 4.185 4.340 0.000 0.000 0.210 30 L C 3.443 180.216 176.870 -0.162 0.000 1.072 30 L CA 1.981 56.741 54.840 -0.133 0.000 0.749 30 L CB -0.610 41.376 42.059 -0.122 0.000 0.889 30 L HN 0.460 nan 8.230 nan 0.000 0.432 31 S N 0.020 115.539 115.700 -0.302 0.000 2.374 31 S HA -0.260 4.210 4.470 0.000 0.000 0.227 31 S C 2.066 176.574 174.600 -0.152 0.000 1.037 31 S CA 1.174 59.216 58.200 -0.264 0.000 1.024 31 S CB -0.730 62.161 63.200 -0.515 0.000 0.861 31 S HN 0.449 nan 8.310 nan 0.000 0.456 32 A N 2.787 125.507 122.820 -0.167 0.000 1.858 32 A HA -0.070 4.250 4.320 0.000 0.000 0.216 32 A C 2.411 179.972 177.584 -0.039 0.000 1.190 32 A CA 1.353 53.335 52.037 -0.090 0.000 0.617 32 A CB -0.605 18.335 19.000 -0.100 0.000 0.827 32 A HN 0.395 nan 8.150 nan 0.000 0.443 33 R N -0.481 119.992 120.500 -0.045 0.000 2.091 33 R HA -0.101 4.239 4.340 0.000 0.000 0.238 33 R C 2.135 178.440 176.300 0.009 0.000 1.136 33 R CA 1.514 57.605 56.100 -0.015 0.000 0.959 33 R CB -1.182 29.107 30.300 -0.019 0.000 0.856 33 R HN 0.427 nan 8.270 nan 0.000 0.437 34 V N 1.017 120.932 119.914 0.002 0.000 2.427 34 V HA -0.198 3.923 4.120 0.000 0.000 0.248 34 V C 2.480 178.619 176.094 0.075 0.000 1.051 34 V CA 1.763 64.080 62.300 0.028 0.000 1.048 34 V CB -0.698 31.134 31.823 0.014 0.000 0.666 34 V HN 0.335 nan 8.190 nan 0.000 0.456 35 A N -0.464 122.407 122.820 0.085 0.000 1.930 35 A HA -0.080 4.240 4.320 0.000 0.000 0.217 35 A C 2.157 179.886 177.584 0.242 0.000 1.175 35 A CA 1.436 53.583 52.037 0.183 0.000 0.627 35 A CB -0.398 18.644 19.000 0.069 0.000 0.815 35 A HN 0.503 nan 8.150 nan 0.000 0.443 36 L N -0.826 120.476 121.223 0.131 0.000 2.156 36 L HA -0.071 4.269 4.340 0.000 0.000 0.208 36 L C 2.653 179.571 176.870 0.080 0.000 1.095 36 L CA 1.135 56.041 54.840 0.110 0.000 0.770 36 L CB -0.232 41.862 42.059 0.060 0.000 0.914 36 L HN 0.257 nan 8.230 nan 0.000 0.439 37 S N -0.272 115.467 115.700 0.066 0.000 2.447 37 S HA -0.066 4.404 4.470 0.000 0.000 0.233 37 S C 1.968 176.587 174.600 0.032 0.000 1.006 37 S CA 1.001 59.225 58.200 0.040 0.000 0.957 37 S CB -0.101 63.119 63.200 0.034 0.000 0.773 37 S HN 0.472 nan 8.310 nan 0.000 0.507 38 A N 0.082 122.942 122.820 0.067 0.000 2.208 38 A HA 0.486 4.806 4.320 0.000 0.000 0.209 38 A C 1.598 179.092 177.584 -0.151 0.000 1.161 38 A CA 0.871 52.910 52.037 0.005 0.000 0.782 38 A CB -0.482 18.583 19.000 0.107 0.000 0.816 38 A HN 0.808 nan 8.150 nan 0.000 0.477 39 G N -2.058 106.686 108.800 -0.094 0.000 2.163 39 G HA2 -0.206 3.755 3.960 0.000 0.000 0.213 39 G HA3 -0.206 3.755 3.960 0.000 0.000 0.213 39 G C 0.015 174.813 174.900 -0.169 0.000 0.991 39 G CA -0.167 44.846 45.100 -0.144 0.000 0.653 39 G HN 0.299 nan 8.290 nan 0.000 0.518 40 F N 0.774 120.742 119.950 0.030 0.000 2.506 40 F HA 0.443 4.970 4.527 0.000 0.000 0.351 40 F C 1.266 177.083 175.800 0.028 0.000 1.136 40 F CA 0.284 58.307 58.000 0.038 0.000 1.298 40 F CB 0.746 39.777 39.000 0.051 0.000 1.145 40 F HN -0.078 nan 8.300 nan 0.000 0.593 41 D N 1.010 121.556 120.400 0.242 0.000 2.469 41 D HA 0.353 4.993 4.640 0.000 0.000 0.213 41 D C -0.232 176.128 176.300 0.100 0.000 1.135 41 D CA 0.284 54.360 54.000 0.127 0.000 0.834 41 D CB 0.721 41.573 40.800 0.087 0.000 1.009 41 D HN 0.471 nan 8.370 nan 0.000 0.507 42 A N -0.021 122.869 122.820 0.117 0.000 2.594 42 A HA 0.777 5.097 4.320 0.000 0.000 0.291 42 A C -1.410 176.214 177.584 0.067 0.000 1.105 42 A CA -0.539 51.539 52.037 0.068 0.000 0.694 42 A CB 1.213 20.231 19.000 0.031 0.000 1.291 42 A HN 0.043 nan 8.150 nan 0.000 0.410 43 L N -0.060 121.194 121.223 0.052 0.000 2.309 43 L HA 0.621 4.961 4.340 0.000 0.000 0.261 43 L C -1.259 175.672 176.870 0.102 0.000 1.021 43 L CA -0.814 54.053 54.840 0.045 0.000 0.823 43 L CB 2.101 44.168 42.059 0.015 0.000 1.366 43 L HN 0.787 nan 8.230 nan 0.000 0.423 44 Y N 1.989 122.280 120.300 -0.017 0.000 2.326 44 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 44 Y C -0.504 175.424 175.900 0.047 0.000 0.973 44 Y CA -0.956 57.156 58.100 0.019 0.000 1.162 44 Y CB 1.690 40.158 38.460 0.013 0.000 1.147 44 Y HN 0.525 nan 8.280 nan 0.000 0.456 45 M N 7.071 126.297 119.600 -0.623 0.000 2.264 45 M HA 0.139 4.619 4.480 0.000 0.000 0.340 45 M C -0.068 175.689 176.300 -0.905 0.000 1.420 45 M CA 0.036 55.006 55.300 -0.550 0.000 1.254 45 M CB 0.152 32.574 32.600 -0.297 0.000 1.575 45 M HN 0.872 nan 8.290 nan 0.000 0.452 46 T N 2.882 117.097 114.554 -0.565 0.000 2.901 46 T HA 0.308 4.659 4.350 0.000 0.000 0.301 46 T C 1.196 175.887 174.700 -0.015 0.000 1.012 46 T CA 0.203 62.206 62.100 -0.161 0.000 1.135 46 T CB 1.027 70.003 68.868 0.179 0.000 0.936 46 T HN 0.851 nan 8.240 nan 0.000 0.539 47 G N 2.810 111.672 108.800 0.103 0.000 2.494 47 G HA2 0.173 4.133 3.960 0.000 0.000 0.216 47 G HA3 0.173 4.133 3.960 0.000 0.000 0.216 47 G C 1.709 176.682 174.900 0.123 0.000 1.140 47 G CA 0.591 45.761 45.100 0.117 0.000 0.801 47 G HN 0.940 nan 8.290 nan 0.000 0.536 48 A N 1.105 124.020 122.820 0.159 0.000 1.902 48 A HA 0.169 4.489 4.320 0.000 0.000 0.217 48 A C 2.659 180.242 177.584 -0.002 0.000 1.181 48 A CA 2.050 54.163 52.037 0.128 0.000 0.623 48 A CB -1.012 18.137 19.000 0.249 0.000 0.818 48 A HN 0.446 nan 8.150 nan 0.000 0.443 49 G N -1.052 107.715 108.800 -0.055 0.000 2.418 49 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 49 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 49 G C 1.565 176.430 174.900 -0.058 0.000 1.158 49 G CA 1.644 46.631 45.100 -0.188 0.000 0.771 49 G HN 0.428 nan 8.290 nan 0.000 0.545 50 T N 1.753 116.326 114.554 0.031 0.000 2.720 50 T HA -0.054 4.296 4.350 0.000 0.000 0.268 50 T C 2.782 177.499 174.700 0.028 0.000 1.037 50 T CA 1.606 63.727 62.100 0.036 0.000 1.144 50 T CB -0.364 68.522 68.868 0.031 0.000 0.864 50 T HN 0.379 nan 8.240 nan 0.000 0.444 51 A N 1.198 124.057 122.820 0.065 0.000 1.930 51 A HA 0.234 4.554 4.320 0.000 0.000 0.217 51 A C 2.603 180.223 177.584 0.060 0.000 1.175 51 A CA 1.700 53.809 52.037 0.120 0.000 0.627 51 A CB -0.940 18.135 19.000 0.124 0.000 0.815 51 A HN 0.513 nan 8.150 nan 0.000 0.443 52 A N -1.131 121.675 122.820 -0.023 0.000 1.872 52 A HA -0.009 4.311 4.320 0.000 0.000 0.214 52 A C 2.470 180.018 177.584 -0.060 0.000 1.187 52 A CA 1.978 53.974 52.037 -0.069 0.000 0.614 52 A CB -0.867 18.025 19.000 -0.181 0.000 0.826 52 A HN 0.494 nan 8.150 nan 0.000 0.442 53 S N -0.600 115.070 115.700 -0.050 0.000 2.329 53 S HA -0.111 4.359 4.470 0.000 0.000 0.215 53 S C 1.956 176.539 174.600 -0.028 0.000 1.031 53 S CA 1.554 59.773 58.200 0.031 0.000 0.985 53 S CB -0.551 62.790 63.200 0.236 0.000 0.917 53 S HN 0.278 nan 8.310 nan 0.000 0.441 54 V N 1.705 121.557 119.914 -0.103 0.000 2.332 54 V HA -0.142 3.978 4.120 0.000 0.000 0.248 54 V C 1.976 177.845 176.094 -0.376 0.000 1.055 54 V CA 2.056 64.179 62.300 -0.294 0.000 1.038 54 V CB -0.679 30.875 31.823 -0.449 0.000 0.651 54 V HN 0.616 nan 8.190 nan 0.000 0.450 55 H N -1.518 117.558 119.070 0.009 0.000 3.255 55 H HA 0.319 4.875 4.556 0.000 0.000 0.256 55 H C 1.840 177.169 175.328 0.003 0.000 1.049 55 H CA 0.813 56.865 56.048 0.006 0.000 1.202 55 H CB 0.861 30.629 29.762 0.009 0.000 1.497 55 H HN 0.477 nan 8.280 nan 0.000 0.503 56 G N 1.780 110.631 108.800 0.085 0.000 2.182 56 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 56 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 56 G C -0.089 174.838 174.900 0.047 0.000 1.042 56 G CA 0.082 45.209 45.100 0.045 0.000 0.775 56 G HN 0.228 nan 8.290 nan 0.000 0.501 57 Q N -1.122 118.714 119.800 0.060 0.000 2.528 57 Q HA 0.807 5.147 4.340 0.000 0.000 0.289 57 Q C 0.450 176.476 176.000 0.044 0.000 1.091 57 Q CA -0.046 55.789 55.803 0.053 0.000 0.797 57 Q CB 1.835 30.613 28.738 0.067 0.000 1.466 57 Q HN 0.877 nan 8.270 nan 0.000 0.436 58 A N 0.459 123.304 122.820 0.041 0.000 2.327 58 A HA 0.134 4.454 4.320 0.000 0.000 0.255 58 A C -0.082 177.541 177.584 0.065 0.000 1.099 58 A CA -0.103 51.964 52.037 0.051 0.000 0.801 58 A CB -0.003 19.027 19.000 0.051 0.000 1.062 58 A HN 0.610 nan 8.150 nan 0.000 0.496 59 D N 0.247 120.698 120.400 0.085 0.000 2.498 59 D HA 0.302 4.942 4.640 0.000 0.000 0.229 59 D C -0.067 176.279 176.300 0.077 0.000 1.188 59 D CA 0.546 54.605 54.000 0.097 0.000 1.028 59 D CB -0.551 40.329 40.800 0.132 0.000 1.087 59 D HN 0.366 nan 8.370 nan 0.000 0.510 60 L N 1.428 122.689 121.223 0.063 0.000 3.289 60 L HA 0.319 4.659 4.340 0.000 0.000 0.291 60 L C 1.318 178.212 176.870 0.040 0.000 1.279 60 L CA -0.343 54.523 54.840 0.043 0.000 1.025 60 L CB 0.561 42.639 42.059 0.030 0.000 1.413 60 L HN 0.481 nan 8.230 nan 0.000 0.593 61 G N 1.751 110.586 108.800 0.058 0.000 2.198 61 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 61 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 61 G C 0.533 175.465 174.900 0.053 0.000 1.042 61 G CA 0.713 45.849 45.100 0.061 0.000 0.791 61 G HN 0.537 nan 8.290 nan 0.000 0.502 62 I N -2.977 117.615 120.570 0.038 0.000 3.883 62 I HA 0.429 4.600 4.170 0.000 0.000 0.326 62 I C 1.083 177.163 176.117 -0.062 0.000 1.283 62 I CA -0.826 60.452 61.300 -0.037 0.000 1.161 62 I CB -0.109 37.839 38.000 -0.087 0.000 1.012 62 I HN 0.108 nan 8.210 nan 0.000 0.421 63 C N 0.946 120.297 119.300 0.084 0.000 2.350 63 C HA 0.632 5.092 4.460 0.000 0.000 0.348 63 C C 0.993 176.061 174.990 0.130 0.000 1.260 63 C CA -0.180 58.936 59.018 0.163 0.000 1.966 63 C CB 0.800 28.672 27.740 0.220 0.000 2.380 63 C HN 0.414 nan 8.230 nan 0.000 0.535 64 T N 1.125 115.711 114.554 0.054 0.000 2.897 64 T HA 0.242 4.592 4.350 0.000 0.000 0.278 64 T C 1.121 175.631 174.700 -0.317 0.000 0.981 64 T CA -0.460 61.614 62.100 -0.044 0.000 0.973 64 T CB 0.799 69.654 68.868 -0.021 0.000 1.092 64 T HN 0.600 nan 8.240 nan 0.000 0.543 65 L N 2.242 123.123 121.223 -0.570 0.000 2.046 65 L HA -0.072 4.268 4.340 0.000 0.000 0.208 65 L C 1.892 178.575 176.870 -0.312 0.000 1.077 65 L CA 1.995 56.376 54.840 -0.765 0.000 0.747 65 L CB -1.006 40.716 42.059 -0.563 0.000 0.896 65 L HN 0.545 nan 8.230 nan 0.000 0.432 66 N N 0.404 119.000 118.700 -0.174 0.000 2.021 66 N HA -0.232 4.508 4.740 0.000 0.000 0.198 66 N C 1.493 176.959 175.510 -0.074 0.000 1.041 66 N CA 1.837 54.833 53.050 -0.090 0.000 0.862 66 N CB -0.717 37.738 38.487 -0.052 0.000 1.048 66 N HN 0.424 nan 8.380 nan 0.000 0.427 67 D N 0.090 120.460 120.400 -0.049 0.000 2.126 67 D HA -0.181 4.459 4.640 0.000 0.000 0.190 67 D C 1.845 178.117 176.300 -0.046 0.000 1.001 67 D CA 1.227 55.217 54.000 -0.017 0.000 0.841 67 D CB -0.214 40.651 40.800 0.108 0.000 0.949 67 D HN 0.263 nan 8.370 nan 0.000 0.446 68 M N -0.188 119.377 119.600 -0.059 0.000 2.236 68 M HA -0.015 4.466 4.480 0.000 0.000 0.266 68 M C 2.146 178.410 176.300 -0.059 0.000 1.070 68 M CA 0.609 55.893 55.300 -0.026 0.000 1.137 68 M CB -0.610 32.016 32.600 0.043 0.000 1.378 68 M HN 0.005 nan 8.290 nan 0.000 0.426 69 R N 0.884 121.360 120.500 -0.040 0.000 2.092 69 R HA -0.042 4.298 4.340 0.000 0.000 0.231 69 R C 1.881 178.101 176.300 -0.134 0.000 1.119 69 R CA 1.661 57.722 56.100 -0.065 0.000 0.970 69 R CB -0.281 30.039 30.300 0.034 0.000 0.864 69 R HN 0.289 nan 8.270 nan 0.000 0.440 70 A N 1.145 123.907 122.820 -0.097 0.000 1.898 70 A HA -0.171 4.149 4.320 0.000 0.000 0.216 70 A C 1.967 179.484 177.584 -0.111 0.000 1.181 70 A CA 1.576 53.557 52.037 -0.093 0.000 0.620 70 A CB -0.648 18.310 19.000 -0.071 0.000 0.819 70 A HN 0.414 nan 8.150 nan 0.000 0.442 71 N N 0.169 118.801 118.700 -0.114 0.000 2.188 71 N HA -0.041 4.699 4.740 0.000 0.000 0.184 71 N C 1.698 177.121 175.510 -0.144 0.000 1.018 71 N CA 1.608 54.590 53.050 -0.114 0.000 0.858 71 N CB -0.324 38.107 38.487 -0.094 0.000 0.989 71 N HN 0.372 nan 8.380 nan 0.000 0.426 72 A N 0.260 122.957 122.820 -0.204 0.000 1.897 72 A HA -0.061 4.259 4.320 0.000 0.000 0.215 72 A C 2.107 179.548 177.584 -0.239 0.000 1.181 72 A CA 1.304 53.175 52.037 -0.276 0.000 0.620 72 A CB -0.634 18.053 19.000 -0.522 0.000 0.821 72 A HN 0.468 nan 8.150 nan 0.000 0.443 73 E N -0.351 119.716 120.200 -0.222 0.000 2.085 73 E HA -0.267 4.083 4.350 0.000 0.000 0.194 73 E C 1.974 178.510 176.600 -0.107 0.000 0.994 73 E CA 1.944 58.257 56.400 -0.145 0.000 0.801 73 E CB -0.187 29.445 29.700 -0.113 0.000 0.743 73 E HN 0.678 nan 8.360 nan 0.000 0.453 74 M N -0.274 119.264 119.600 -0.103 0.000 2.349 74 M HA 0.040 4.521 4.480 0.000 0.000 0.266 74 M C 1.593 177.844 176.300 -0.083 0.000 1.076 74 M CA 1.423 56.673 55.300 -0.083 0.000 1.126 74 M CB -0.298 32.257 32.600 -0.075 0.000 1.392 74 M HN 0.101 nan 8.290 nan 0.000 0.440 75 I N 0.077 120.589 120.570 -0.098 0.000 2.353 75 I HA -0.145 4.025 4.170 0.000 0.000 0.248 75 I C 1.931 178.005 176.117 -0.072 0.000 1.119 75 I CA 0.919 62.166 61.300 -0.089 0.000 1.417 75 I CB -0.440 37.496 38.000 -0.106 0.000 1.078 75 I HN 0.326 nan 8.210 nan 0.000 0.421 76 S N 0.609 116.260 115.700 -0.082 0.000 2.469 76 S HA -0.064 4.406 4.470 0.000 0.000 0.238 76 S C 1.401 175.976 174.600 -0.042 0.000 0.998 76 S CA 0.957 59.121 58.200 -0.060 0.000 0.957 76 S CB -0.213 62.943 63.200 -0.074 0.000 0.764 76 S HN 0.454 nan 8.310 nan 0.000 0.514 77 N N 0.229 118.901 118.700 -0.046 0.000 2.177 77 N HA 0.322 5.062 4.740 0.000 0.000 0.218 77 N C 1.015 176.506 175.510 -0.031 0.000 1.182 77 N CA -0.015 53.014 53.050 -0.034 0.000 0.882 77 N CB 0.367 38.832 38.487 -0.037 0.000 1.052 77 N HN 0.333 nan 8.380 nan 0.000 0.519 78 I N -0.047 120.503 120.570 -0.034 0.000 2.142 78 I HA -0.145 4.025 4.170 0.000 0.000 0.240 78 I C 0.942 177.050 176.117 -0.015 0.000 1.078 78 I CA 1.185 62.469 61.300 -0.027 0.000 1.343 78 I CB 0.094 38.075 38.000 -0.031 0.000 1.046 78 I HN -0.057 nan 8.210 nan 0.000 0.405 79 S N 0.638 116.332 115.700 -0.010 0.000 2.542 79 S HA 0.325 4.795 4.470 0.000 0.000 0.245 79 S C -1.778 172.821 174.600 -0.001 0.000 1.325 79 S CA -1.582 56.617 58.200 -0.001 0.000 1.176 79 S CB 0.757 63.963 63.200 0.010 0.000 1.045 79 S HN -0.087 nan 8.310 nan 0.000 0.481 80 P HA -0.060 nan 4.420 nan 0.000 0.225 80 P C 1.091 178.394 177.300 0.005 0.000 1.148 80 P CA 0.822 63.920 63.100 -0.002 0.000 0.779 80 P CB -0.050 31.648 31.700 -0.003 0.000 0.780 81 S N -2.973 112.732 115.700 0.008 0.000 2.556 81 S HA 0.093 4.563 4.470 0.000 0.000 0.216 81 S C 0.640 175.251 174.600 0.018 0.000 0.970 81 S CA -0.233 57.975 58.200 0.013 0.000 0.912 81 S CB -0.957 62.251 63.200 0.013 0.000 0.790 81 S HN -0.045 nan 8.310 nan 0.000 0.504 82 T N 5.196 119.761 114.554 0.019 0.000 2.733 82 T HA 0.441 4.792 4.350 0.000 0.000 0.294 82 T C -2.885 171.830 174.700 0.024 0.000 0.956 82 T CA -1.388 60.728 62.100 0.027 0.000 0.987 82 T CB 1.141 70.030 68.868 0.035 0.000 0.920 82 T HN 0.147 nan 8.240 nan 0.000 0.470 83 P HA 0.120 nan 4.420 nan 0.000 0.262 83 P C -0.808 176.511 177.300 0.031 0.000 1.182 83 P CA -0.134 62.983 63.100 0.028 0.000 0.761 83 P CB 0.352 32.068 31.700 0.026 0.000 0.795 84 V N 5.824 125.755 119.914 0.029 0.000 2.417 84 V HA 0.361 4.482 4.120 0.000 0.000 0.291 84 V C 0.424 176.553 176.094 0.059 0.000 1.024 84 V CA -0.520 61.795 62.300 0.025 0.000 0.861 84 V CB 1.571 33.385 31.823 -0.016 0.000 0.985 84 V HN 0.385 nan 8.190 nan 0.000 0.436 85 I N 4.268 124.900 120.570 0.103 0.000 2.321 85 I HA 0.662 4.833 4.170 0.000 0.000 0.291 85 I C 0.382 176.591 176.117 0.153 0.000 0.998 85 I CA -0.203 61.212 61.300 0.191 0.000 1.227 85 I CB 1.512 39.689 38.000 0.294 0.000 1.368 85 I HN 0.703 nan 8.210 nan 0.000 0.466 86 A N 4.877 127.788 122.820 0.152 0.000 2.331 86 A HA 0.384 4.704 4.320 0.000 0.000 0.320 86 A C -0.601 177.004 177.584 0.034 0.000 1.138 86 A CA -0.646 51.416 52.037 0.043 0.000 0.790 86 A CB 0.961 19.960 19.000 -0.001 0.000 1.206 86 A HN 0.661 nan 8.150 nan 0.000 0.470 87 D N 2.319 122.631 120.400 -0.147 0.000 2.472 87 D HA 0.284 4.924 4.640 0.000 0.000 0.248 87 D C 0.776 177.119 176.300 0.072 0.000 1.174 87 D CA 1.039 54.877 54.000 -0.269 0.000 0.883 87 D CB 0.894 41.713 40.800 0.032 0.000 1.149 87 D HN 0.525 nan 8.370 nan 0.000 0.488 88 A N 4.149 127.010 122.820 0.068 0.000 2.574 88 A HA 0.177 4.497 4.320 0.000 0.000 0.283 88 A C 0.982 178.528 177.584 -0.064 0.000 1.270 88 A CA -0.069 52.036 52.037 0.113 0.000 0.945 88 A CB 0.035 18.947 19.000 -0.148 0.000 1.127 88 A HN 0.716 nan 8.150 nan 0.000 0.522 89 D N -0.034 120.362 120.400 -0.007 0.000 3.899 89 D HA -0.254 4.386 4.640 0.000 0.000 0.146 89 D C 1.084 177.290 176.300 -0.157 0.000 0.820 89 D CA 2.862 56.797 54.000 -0.107 0.000 1.056 89 D CB -1.126 39.545 40.800 -0.216 0.000 0.474 89 D HN 0.705 nan 8.370 nan 0.000 0.457 90 T N -2.288 112.069 114.554 -0.328 0.000 3.182 90 T HA 0.506 4.856 4.350 0.000 0.000 0.277 90 T C 1.195 175.750 174.700 -0.241 0.000 1.013 90 T CA 0.937 62.924 62.100 -0.188 0.000 0.900 90 T CB 0.647 69.431 68.868 -0.140 0.000 1.098 90 T HN 1.140 nan 8.240 nan 0.000 0.543 91 G N 1.633 110.178 108.800 -0.425 0.000 2.148 91 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 91 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 91 G C 0.389 175.171 174.900 -0.197 0.000 0.981 91 G CA 0.054 44.982 45.100 -0.287 0.000 0.670 91 G HN 0.769 nan 8.290 nan 0.000 0.528 92 Y N -2.495 117.774 120.300 -0.053 0.000 4.409 92 Y HA -0.060 4.490 4.550 0.000 0.000 0.228 92 Y C 1.756 177.639 175.900 -0.028 0.000 1.108 92 Y CA 1.930 60.006 58.100 -0.040 0.000 1.955 92 Y CB -1.534 36.896 38.460 -0.051 0.000 1.615 92 Y HN 1.948 nan 8.280 nan 0.000 0.665 93 G N -1.739 107.068 108.800 0.012 0.000 2.403 93 G HA2 0.458 4.418 3.960 0.000 0.000 0.223 93 G HA3 0.458 4.418 3.960 0.000 0.000 0.223 93 G C 0.112 175.014 174.900 0.002 0.000 1.287 93 G CA -0.179 44.931 45.100 0.017 0.000 0.982 93 G HN 0.741 nan 8.290 nan 0.000 0.471 94 G N -0.252 108.554 108.800 0.010 0.000 2.543 94 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 94 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 94 G C -0.952 173.953 174.900 0.008 0.000 1.310 94 G CA -0.117 44.988 45.100 0.008 0.000 1.025 94 G HN 0.435 nan 8.290 nan 0.000 0.502 95 P HA -0.184 nan 4.420 nan 0.000 0.220 95 P C 1.938 179.242 177.300 0.007 0.000 1.155 95 P CA 1.157 64.262 63.100 0.008 0.000 0.880 95 P CB 0.073 31.776 31.700 0.006 0.000 0.790 96 I N -2.444 118.130 120.570 0.007 0.000 2.286 96 I HA -0.250 3.920 4.170 0.000 0.000 0.248 96 I C 2.241 178.361 176.117 0.004 0.000 1.115 96 I CA 1.343 62.647 61.300 0.006 0.000 1.392 96 I CB -0.335 37.668 38.000 0.006 0.000 1.065 96 I HN -0.032 nan 8.210 nan 0.000 0.418 97 M N -0.590 119.016 119.600 0.009 0.000 2.248 97 M HA -0.062 4.418 4.480 0.000 0.000 0.265 97 M C 2.492 178.794 176.300 0.002 0.000 1.079 97 M CA 1.199 56.509 55.300 0.016 0.000 1.150 97 M CB -0.781 31.845 32.600 0.042 0.000 1.366 97 M HN 0.064 nan 8.290 nan 0.000 0.433 98 V N 0.997 120.907 119.914 -0.007 0.000 2.317 98 V HA -0.295 3.825 4.120 0.000 0.000 0.251 98 V C 2.686 178.754 176.094 -0.043 0.000 1.065 98 V CA 2.097 64.380 62.300 -0.029 0.000 1.049 98 V CB -1.581 30.242 31.823 0.001 0.000 0.651 98 V HN 0.493 nan 8.190 nan 0.000 0.450 99 A N -0.358 122.453 122.820 -0.015 0.000 1.969 99 A HA -0.169 4.151 4.320 0.000 0.000 0.218 99 A C 2.382 179.949 177.584 -0.028 0.000 1.169 99 A CA 1.575 53.606 52.037 -0.009 0.000 0.635 99 A CB -0.424 18.580 19.000 0.006 0.000 0.810 99 A HN 0.525 nan 8.150 nan 0.000 0.445 100 R N -0.908 119.573 120.500 -0.032 0.000 2.075 100 R HA -0.062 4.278 4.340 0.000 0.000 0.232 100 R C 2.224 178.477 176.300 -0.079 0.000 1.126 100 R CA 1.761 57.839 56.100 -0.036 0.000 0.963 100 R CB -0.683 29.603 30.300 -0.024 0.000 0.858 100 R HN 0.482 nan 8.270 nan 0.000 0.435 101 T N 0.204 114.674 114.554 -0.141 0.000 2.746 101 T HA -0.135 4.215 4.350 0.000 0.000 0.267 101 T C 1.786 176.198 174.700 -0.480 0.000 1.039 101 T CA 1.881 63.790 62.100 -0.318 0.000 1.142 101 T CB -0.257 68.398 68.868 -0.355 0.000 0.866 101 T HN 0.322 nan 8.240 nan 0.000 0.444 102 T N 2.008 116.350 114.554 -0.354 0.000 2.737 102 T HA -0.072 4.279 4.350 0.000 0.000 0.265 102 T C 1.986 176.681 174.700 -0.009 0.000 1.038 102 T CA 1.236 63.210 62.100 -0.210 0.000 1.144 102 T CB -0.241 68.633 68.868 0.009 0.000 0.866 102 T HN 0.545 nan 8.240 nan 0.000 0.434 103 E N 1.034 121.233 120.200 -0.001 0.000 2.072 103 E HA -0.104 4.246 4.350 0.000 0.000 0.191 103 E C 2.567 179.198 176.600 0.051 0.000 0.985 103 E CA 0.822 57.243 56.400 0.036 0.000 0.801 103 E CB -0.104 29.609 29.700 0.021 0.000 0.750 103 E HN 0.522 nan 8.360 nan 0.000 0.452 104 Q N -0.221 119.604 119.800 0.040 0.000 2.050 104 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 104 Q C 1.940 178.040 176.000 0.168 0.000 0.980 104 Q CA 1.225 57.075 55.803 0.077 0.000 0.840 104 Q CB -0.167 28.605 28.738 0.057 0.000 0.898 104 Q HN 0.339 nan 8.270 nan 0.000 0.424 105 Y N 0.909 121.166 120.300 -0.071 0.000 2.165 105 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 105 Y C 2.683 178.603 175.900 0.032 0.000 1.155 105 Y CA 1.045 59.125 58.100 -0.034 0.000 1.164 105 Y CB -0.668 37.749 38.460 -0.071 0.000 0.978 105 Y HN 0.046 nan 8.280 nan 0.000 0.513 106 S N -0.096 115.729 115.700 0.208 0.000 2.351 106 S HA -0.218 4.252 4.470 0.000 0.000 0.220 106 S C 2.047 176.699 174.600 0.086 0.000 1.035 106 S CA 1.452 59.739 58.200 0.145 0.000 1.031 106 S CB -0.379 62.898 63.200 0.129 0.000 0.928 106 S HN 0.406 nan 8.310 nan 0.000 0.433 107 R N 1.163 121.704 120.500 0.067 0.000 2.139 107 R HA -0.038 4.302 4.340 0.000 0.000 0.243 107 R C 2.116 178.429 176.300 0.022 0.000 1.145 107 R CA 1.548 57.671 56.100 0.038 0.000 0.976 107 R CB -0.399 29.918 30.300 0.028 0.000 0.866 107 R HN 0.256 nan 8.270 nan 0.000 0.449 108 S N -0.868 114.841 115.700 0.016 0.000 2.603 108 S HA 0.106 4.576 4.470 0.000 0.000 0.220 108 S C 1.149 175.734 174.600 -0.026 0.000 0.967 108 S CA 0.610 58.797 58.200 -0.023 0.000 0.920 108 S CB 0.903 64.061 63.200 -0.070 0.000 0.773 108 S HN 0.668 nan 8.310 nan 0.000 0.529 109 G N 1.457 110.262 108.800 0.007 0.000 2.143 109 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 109 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 109 G C 0.169 175.076 174.900 0.012 0.000 0.991 109 G CA 0.084 45.192 45.100 0.013 0.000 0.689 109 G HN 0.418 nan 8.290 nan 0.000 0.522 110 V N 0.324 120.244 119.914 0.010 0.000 2.694 110 V HA 0.303 4.423 4.120 0.000 0.000 0.306 110 V C 1.856 178.011 176.094 0.101 0.000 1.054 110 V CA 1.195 63.512 62.300 0.029 0.000 1.161 110 V CB 0.937 32.761 31.823 0.001 0.000 0.916 110 V HN 0.919 nan 8.190 nan 0.000 0.490 111 A N 3.840 126.709 122.820 0.082 0.000 1.975 111 A HA 0.598 4.918 4.320 0.000 0.000 0.215 111 A C 1.024 178.666 177.584 0.096 0.000 1.170 111 A CA 1.130 53.215 52.037 0.080 0.000 0.656 111 A CB 0.025 19.056 19.000 0.051 0.000 0.821 111 A HN 1.380 nan 8.150 nan 0.000 0.449 112 A N -1.271 121.632 122.820 0.138 0.000 2.604 112 A HA 0.650 4.971 4.320 0.000 0.000 0.295 112 A C -0.941 176.790 177.584 0.246 0.000 1.067 112 A CA -0.480 51.617 52.037 0.100 0.000 0.683 112 A CB 0.539 19.572 19.000 0.055 0.000 1.281 112 A HN 1.131 nan 8.150 nan 0.000 0.407 113 F N -0.847 119.214 119.950 0.185 0.000 2.626 113 F HA 0.840 5.367 4.527 0.000 0.000 0.311 113 F C -0.633 175.279 175.800 0.186 0.000 1.088 113 F CA -0.929 57.182 58.000 0.185 0.000 0.949 113 F CB 1.079 40.219 39.000 0.234 0.000 1.322 113 F HN 0.794 nan 8.300 nan 0.000 0.461 114 H N 0.537 119.859 119.070 0.421 0.000 2.466 114 H HA 0.772 5.328 4.556 0.000 0.000 0.338 114 H C -1.395 174.104 175.328 0.285 0.000 1.091 114 H CA -1.331 54.895 56.048 0.296 0.000 1.207 114 H CB 1.371 31.322 29.762 0.316 0.000 1.466 114 H HN 0.777 nan 8.280 nan 0.000 0.493 115 I N 3.631 124.420 120.570 0.367 0.000 2.404 115 I HA 0.234 4.404 4.170 0.000 0.000 0.293 115 I C 0.255 176.523 176.117 0.251 0.000 0.992 115 I CA -0.780 60.681 61.300 0.269 0.000 1.149 115 I CB 1.483 39.642 38.000 0.265 0.000 1.315 115 I HN 0.797 nan 8.210 nan 0.000 0.446 116 E N 4.901 125.182 120.200 0.136 0.000 2.285 116 E HA 0.292 4.642 4.350 0.000 0.000 0.254 116 E C -0.998 175.542 176.600 -0.099 0.000 1.011 116 E CA -0.633 55.757 56.400 -0.016 0.000 0.873 116 E CB 1.418 31.043 29.700 -0.125 0.000 1.229 116 E HN 0.603 nan 8.360 nan 0.000 0.422 117 D N -0.223 119.925 120.400 -0.419 0.000 2.525 117 D HA 0.077 4.718 4.640 0.000 0.000 0.229 117 D C -0.154 175.991 176.300 -0.258 0.000 1.202 117 D CA -0.254 53.404 54.000 -0.571 0.000 0.828 117 D CB 0.144 40.227 40.800 -1.195 0.000 1.008 117 D HN 0.289 nan 8.370 nan 0.000 0.493 118 Q N 0.362 120.070 119.800 -0.155 0.000 2.212 118 Q HA 0.405 4.745 4.340 0.000 0.000 0.238 118 Q C 0.363 176.327 176.000 -0.059 0.000 0.955 118 Q CA -1.143 54.604 55.803 -0.094 0.000 0.906 118 Q CB 2.590 31.282 28.738 -0.078 0.000 1.215 118 Q HN 0.203 nan 8.270 nan 0.000 0.478 119 V N -0.525 119.365 119.914 -0.040 0.000 2.872 119 V HA -0.108 4.012 4.120 0.000 0.000 0.307 119 V C 1.254 177.329 176.094 -0.032 0.000 1.072 119 V CA 0.051 62.335 62.300 -0.026 0.000 1.148 119 V CB 0.750 32.563 31.823 -0.016 0.000 0.954 119 V HN 0.952 nan 8.190 nan 0.000 0.490 120 Q N 2.449 122.231 119.800 -0.029 0.000 2.047 120 Q HA -0.119 4.221 4.340 0.000 0.000 0.211 120 Q C 0.848 176.832 176.000 -0.026 0.000 1.005 120 Q CA 2.558 58.339 55.803 -0.038 0.000 0.866 120 Q CB -0.051 28.673 28.738 -0.023 0.000 0.938 120 Q HN 1.143 nan 8.270 nan 0.000 0.414 130 K N 0.536 120.918 120.400 -0.029 0.000 2.090 130 K HA 0.667 4.987 4.320 0.000 0.000 0.250 130 K C -0.893 175.687 176.600 -0.033 0.000 1.004 130 K CA -0.286 55.983 56.287 -0.030 0.000 0.919 130 K CB 1.715 34.194 32.500 -0.035 0.000 1.045 130 K HN 0.277 nan 8.250 nan 0.000 0.471 131 I N 2.664 123.217 120.570 -0.028 0.000 2.571 131 I HA 0.319 4.489 4.170 0.000 0.000 0.289 131 I C -0.549 175.556 176.117 -0.021 0.000 1.115 131 I CA -0.557 60.731 61.300 -0.020 0.000 1.045 131 I CB 1.376 39.367 38.000 -0.015 0.000 1.238 131 I HN 0.427 nan 8.210 nan 0.000 0.424 132 L N 5.509 126.730 121.223 -0.003 0.000 2.334 132 L HA 0.656 4.996 4.340 0.000 0.000 0.276 132 L C 0.280 177.142 176.870 -0.014 0.000 1.014 132 L CA -1.112 53.719 54.840 -0.016 0.000 0.815 132 L CB 2.212 44.292 42.059 0.034 0.000 1.268 132 L HN 0.448 nan 8.230 nan 0.000 0.428 133 V N -1.917 117.974 119.914 -0.038 0.000 3.036 133 V HA 0.391 4.511 4.120 0.000 0.000 0.308 133 V C -0.072 176.016 176.094 -0.010 0.000 1.070 133 V CA -0.887 61.406 62.300 -0.011 0.000 1.056 133 V CB 1.121 32.949 31.823 0.009 0.000 1.084 133 V HN 0.578 nan 8.190 nan 0.000 0.471 134 D N 1.532 121.938 120.400 0.010 0.000 2.361 134 D HA 0.191 4.831 4.640 0.000 0.000 0.239 134 D C 1.397 177.728 176.300 0.051 0.000 1.200 134 D CA 0.343 54.349 54.000 0.009 0.000 0.915 134 D CB 1.056 41.861 40.800 0.007 0.000 1.170 134 D HN 0.773 nan 8.370 nan 0.000 0.444 135 T N 0.317 114.897 114.554 0.043 0.000 2.788 135 T HA -0.171 4.179 4.350 0.000 0.000 0.268 135 T C 1.280 176.030 174.700 0.084 0.000 1.044 135 T CA 1.589 63.748 62.100 0.100 0.000 1.139 135 T CB -0.201 68.696 68.868 0.048 0.000 0.867 135 T HN 0.535 nan 8.240 nan 0.000 0.454 136 D N 1.476 121.900 120.400 0.039 0.000 2.097 136 D HA -0.111 4.529 4.640 0.000 0.000 0.195 136 D C 1.954 178.272 176.300 0.031 0.000 0.989 136 D CA 1.594 55.606 54.000 0.019 0.000 0.827 136 D CB -1.210 39.592 40.800 0.004 0.000 0.966 136 D HN 0.311 nan 8.370 nan 0.000 0.456 137 T N -0.367 114.217 114.554 0.050 0.000 2.652 137 T HA -0.229 4.121 4.350 0.000 0.000 0.267 137 T C 1.652 176.419 174.700 0.110 0.000 1.039 137 T CA 1.437 63.574 62.100 0.062 0.000 1.153 137 T CB -0.901 68.001 68.868 0.057 0.000 0.863 137 T HN 0.174 nan 8.240 nan 0.000 0.428 138 Y N 2.126 122.417 120.300 -0.014 0.000 2.102 138 Y HA -0.198 4.352 4.550 0.000 0.000 0.280 138 Y C 2.326 178.225 175.900 -0.002 0.000 1.178 138 Y CA 0.565 58.659 58.100 -0.010 0.000 1.146 138 Y CB -0.893 37.558 38.460 -0.014 0.000 0.968 138 Y HN 0.025 nan 8.280 nan 0.000 0.504 139 V N -0.754 119.088 119.914 -0.121 0.000 2.667 139 V HA -0.251 3.869 4.120 0.000 0.000 0.252 139 V C 2.235 178.254 176.094 -0.125 0.000 1.065 139 V CA 2.129 64.294 62.300 -0.225 0.000 1.083 139 V CB -1.005 30.732 31.823 -0.144 0.000 0.692 139 V HN 0.440 nan 8.190 nan 0.000 0.468 140 T N -0.192 114.329 114.554 -0.055 0.000 2.759 140 T HA -0.211 4.139 4.350 0.000 0.000 0.269 140 T C 2.083 176.770 174.700 -0.022 0.000 1.042 140 T CA 1.522 63.605 62.100 -0.028 0.000 1.140 140 T CB -0.209 68.656 68.868 -0.005 0.000 0.864 140 T HN 0.446 nan 8.240 nan 0.000 0.455 141 R N 0.291 120.783 120.500 -0.014 0.000 2.066 141 R HA 0.013 4.353 4.340 0.000 0.000 0.232 141 R C 2.426 178.721 176.300 -0.009 0.000 1.131 141 R CA 1.088 57.194 56.100 0.010 0.000 0.955 141 R CB -0.343 29.994 30.300 0.062 0.000 0.851 141 R HN 0.315 nan 8.270 nan 0.000 0.432 142 I N 0.508 121.021 120.570 -0.096 0.000 2.179 142 I HA -0.243 3.928 4.170 0.000 0.000 0.242 142 I C 2.440 178.530 176.117 -0.045 0.000 1.088 142 I CA 1.388 62.627 61.300 -0.102 0.000 1.357 142 I CB -0.795 37.054 38.000 -0.251 0.000 1.051 142 I HN 0.178 nan 8.210 nan 0.000 0.409 143 R N 0.932 121.398 120.500 -0.056 0.000 2.115 143 R HA -0.080 4.260 4.340 0.000 0.000 0.230 143 R C 2.404 178.704 176.300 -0.000 0.000 1.111 143 R CA 1.326 57.409 56.100 -0.029 0.000 0.976 143 R CB -0.113 30.163 30.300 -0.039 0.000 0.870 143 R HN 0.330 nan 8.270 nan 0.000 0.445 144 A N 0.575 123.399 122.820 0.007 0.000 1.908 144 A HA -0.159 4.161 4.320 0.000 0.000 0.218 144 A C 2.307 179.920 177.584 0.048 0.000 1.181 144 A CA 1.802 53.852 52.037 0.022 0.000 0.627 144 A CB -0.798 18.212 19.000 0.018 0.000 0.818 144 A HN 0.510 nan 8.150 nan 0.000 0.445 145 A N -0.619 122.249 122.820 0.079 0.000 1.873 145 A HA 0.045 4.365 4.320 0.000 0.000 0.215 145 A C 2.236 179.900 177.584 0.133 0.000 1.186 145 A CA 1.743 53.876 52.037 0.161 0.000 0.616 145 A CB -0.937 18.223 19.000 0.265 0.000 0.823 145 A HN 0.414 nan 8.150 nan 0.000 0.442 146 V N 0.051 120.009 119.914 0.073 0.000 2.295 146 V HA -0.315 3.805 4.120 0.000 0.000 0.246 146 V C 2.584 178.706 176.094 0.046 0.000 1.049 146 V CA 2.278 64.608 62.300 0.049 0.000 1.024 146 V CB -1.075 30.760 31.823 0.021 0.000 0.648 146 V HN 0.646 nan 8.190 nan 0.000 0.447 147 Q N -0.125 119.697 119.800 0.035 0.000 2.172 147 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 147 Q C 2.385 178.406 176.000 0.035 0.000 0.964 147 Q CA 1.348 57.168 55.803 0.027 0.000 0.855 147 Q CB -0.373 28.375 28.738 0.016 0.000 0.918 147 Q HN 0.666 nan 8.270 nan 0.000 0.444 148 A N 2.075 124.923 122.820 0.046 0.000 1.902 148 A HA -0.224 4.096 4.320 0.000 0.000 0.217 148 A C 2.091 179.712 177.584 0.061 0.000 1.181 148 A CA 1.649 53.716 52.037 0.049 0.000 0.623 148 A CB -0.483 18.547 19.000 0.051 0.000 0.818 148 A HN 0.399 nan 8.150 nan 0.000 0.443 149 R N -0.514 120.035 120.500 0.081 0.000 2.153 149 R HA -0.027 4.313 4.340 0.000 0.000 0.218 149 R C 1.839 178.175 176.300 0.060 0.000 1.072 149 R CA 1.451 57.603 56.100 0.087 0.000 0.990 149 R CB -0.422 29.947 30.300 0.115 0.000 0.889 149 R HN 0.568 nan 8.270 nan 0.000 0.452 150 Q N 0.355 120.183 119.800 0.048 0.000 2.172 150 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 150 Q C 2.049 178.067 176.000 0.031 0.000 0.964 150 Q CA 1.147 56.971 55.803 0.036 0.000 0.855 150 Q CB 0.073 28.828 28.738 0.028 0.000 0.918 150 Q HN 0.379 nan 8.270 nan 0.000 0.444 151 R N 0.509 121.027 120.500 0.031 0.000 2.148 151 R HA -0.046 4.294 4.340 0.000 0.000 0.223 151 R C 2.131 178.446 176.300 0.026 0.000 1.088 151 R CA 1.108 57.223 56.100 0.025 0.000 0.985 151 R CB -0.029 30.285 30.300 0.023 0.000 0.880 151 R HN 0.402 nan 8.270 nan 0.000 0.451 152 I N -4.383 116.206 120.570 0.033 0.000 3.968 152 I HA 0.370 4.540 4.170 0.000 0.000 0.328 152 I C 0.764 176.902 176.117 0.035 0.000 1.290 152 I CA 0.377 61.697 61.300 0.033 0.000 1.163 152 I CB 0.642 38.665 38.000 0.039 0.000 1.024 152 I HN 0.107 nan 8.210 nan 0.000 0.413 153 G N 2.381 111.203 108.800 0.036 0.000 2.198 153 G HA2 -0.290 3.671 3.960 0.000 0.000 0.257 153 G HA3 -0.290 3.671 3.960 0.000 0.000 0.257 153 G C 0.190 175.115 174.900 0.042 0.000 1.042 153 G CA 0.518 45.639 45.100 0.035 0.000 0.791 153 G HN 0.649 nan 8.290 nan 0.000 0.502 154 S N -0.582 115.150 115.700 0.054 0.000 2.513 154 S HA 0.479 4.949 4.470 0.000 0.000 0.276 154 S C 1.073 175.711 174.600 0.063 0.000 1.254 154 S CA -0.031 58.208 58.200 0.066 0.000 1.053 154 S CB 0.859 64.114 63.200 0.091 0.000 0.958 154 S HN 0.175 nan 8.310 nan 0.000 0.491 155 D N 3.362 123.796 120.400 0.057 0.000 2.363 155 D HA 0.068 4.708 4.640 0.000 0.000 0.226 155 D C 0.785 177.116 176.300 0.051 0.000 1.020 155 D CA 0.118 54.147 54.000 0.048 0.000 0.892 155 D CB -0.301 40.522 40.800 0.039 0.000 0.900 155 D HN 0.643 nan 8.370 nan 0.000 0.531 156 I N 1.456 122.074 120.570 0.080 0.000 2.989 156 I HA -0.207 3.964 4.170 0.000 0.000 0.311 156 I C -0.141 175.977 176.117 0.001 0.000 1.221 156 I CA 0.302 61.658 61.300 0.092 0.000 1.449 156 I CB 0.630 38.764 38.000 0.224 0.000 1.325 156 I HN -0.319 nan 8.210 nan 0.000 0.557 157 V N 8.620 128.505 119.914 -0.048 0.000 2.432 157 V HA 0.125 4.245 4.120 0.000 0.000 0.271 157 V C 0.076 176.007 176.094 -0.272 0.000 1.046 157 V CA -0.472 61.769 62.300 -0.097 0.000 0.945 157 V CB 1.319 33.111 31.823 -0.052 0.000 0.992 157 V HN 0.421 nan 8.190 nan 0.000 0.471 158 V N 7.524 127.278 119.914 -0.267 0.000 2.385 158 V HA 0.381 4.501 4.120 0.000 0.000 0.269 158 V C 0.096 176.075 176.094 -0.191 0.000 1.043 158 V CA -0.204 61.844 62.300 -0.420 0.000 0.906 158 V CB 1.103 32.781 31.823 -0.242 0.000 0.995 158 V HN 0.629 nan 8.190 nan 0.000 0.467 159 I N 4.498 124.970 120.570 -0.163 0.000 2.321 159 I HA 0.534 4.704 4.170 0.000 0.000 0.291 159 I C 0.656 176.859 176.117 0.144 0.000 0.998 159 I CA -0.330 60.994 61.300 0.040 0.000 1.227 159 I CB 1.510 39.603 38.000 0.156 0.000 1.368 159 I HN 0.630 nan 8.210 nan 0.000 0.466 160 A N 7.504 130.431 122.820 0.178 0.000 2.310 160 A HA 0.477 4.797 4.320 0.000 0.000 0.300 160 A C 0.069 177.817 177.584 0.273 0.000 1.269 160 A CA -0.372 51.825 52.037 0.267 0.000 0.909 160 A CB 0.142 19.346 19.000 0.340 0.000 1.144 160 A HN 0.836 nan 8.150 nan 0.000 0.540 161 R N 1.920 122.531 120.500 0.186 0.000 2.589 161 R HA 0.619 4.959 4.340 0.000 0.000 0.293 161 R C -0.771 175.472 176.300 -0.095 0.000 0.963 161 R CA -0.147 55.890 56.100 -0.104 0.000 0.905 161 R CB 1.482 31.385 30.300 -0.661 0.000 1.144 161 R HN 0.518 nan 8.270 nan 0.000 0.459 162 T N 1.571 116.046 114.554 -0.131 0.000 2.829 162 T HA 0.249 4.599 4.350 0.000 0.000 0.280 162 T C -0.581 174.008 174.700 -0.185 0.000 0.999 162 T CA -0.658 61.323 62.100 -0.199 0.000 0.983 162 T CB 1.262 70.071 68.868 -0.097 0.000 0.968 162 T HN 0.725 nan 8.240 nan 0.000 0.446 163 D N 1.815 122.099 120.400 -0.194 0.000 2.388 163 D HA 0.116 4.756 4.640 0.000 0.000 0.221 163 D C 1.555 177.821 176.300 -0.057 0.000 1.133 163 D CA 0.003 53.930 54.000 -0.121 0.000 0.831 163 D CB 0.397 41.123 40.800 -0.123 0.000 0.962 163 D HN 0.512 nan 8.370 nan 0.000 0.502 164 S N -0.393 115.284 115.700 -0.038 0.000 2.562 164 S HA -0.028 4.442 4.470 0.000 0.000 0.221 164 S C 1.719 176.366 174.600 0.078 0.000 0.975 164 S CA -0.180 58.053 58.200 0.055 0.000 0.918 164 S CB -0.004 63.224 63.200 0.048 0.000 0.772 164 S HN 0.195 nan 8.310 nan 0.000 0.531 165 L N 2.487 123.739 121.223 0.048 0.000 1.994 165 L HA -0.147 4.193 4.340 0.000 0.000 0.208 165 L C 2.518 179.418 176.870 0.050 0.000 1.071 165 L CA 2.320 57.202 54.840 0.071 0.000 0.745 165 L CB -0.972 41.140 42.059 0.088 0.000 0.892 165 L HN 0.420 nan 8.230 nan 0.000 0.431 166 Q N -1.159 118.652 119.800 0.019 0.000 2.084 166 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 166 Q C 1.832 177.809 176.000 -0.039 0.000 0.978 166 Q CA 2.450 58.250 55.803 -0.004 0.000 0.844 166 Q CB -1.733 26.997 28.738 -0.014 0.000 0.898 166 Q HN 0.607 nan 8.270 nan 0.000 0.426 167 T N -1.892 112.612 114.554 -0.084 0.000 2.809 167 T HA -0.056 4.294 4.350 0.000 0.000 0.260 167 T C 1.170 175.693 174.700 -0.295 0.000 1.039 167 T CA 1.518 63.480 62.100 -0.230 0.000 1.141 167 T CB -0.410 68.227 68.868 -0.386 0.000 0.869 167 T HN 0.512 nan 8.240 nan 0.000 0.437 168 H N 0.752 119.819 119.070 -0.005 0.000 2.874 168 H HA 0.521 5.077 4.556 0.000 0.000 0.264 168 H C 1.272 176.607 175.328 0.011 0.000 1.007 168 H CA 0.173 56.220 56.048 -0.002 0.000 1.207 168 H CB 0.654 30.406 29.762 -0.016 0.000 1.487 168 H HN 0.723 nan 8.280 nan 0.000 0.505 169 G N 0.016 108.895 108.800 0.131 0.000 2.710 169 G HA2 -0.351 3.609 3.960 0.000 0.000 0.668 169 G HA3 -0.351 3.609 3.960 0.000 0.000 0.668 169 G C 0.084 175.063 174.900 0.133 0.000 1.320 169 G CA -0.031 45.144 45.100 0.124 0.000 0.860 169 G HN 0.240 nan 8.290 nan 0.000 0.538 170 Y N 1.467 121.796 120.300 0.049 0.000 2.070 170 Y HA -0.183 4.367 4.550 0.000 0.000 0.280 170 Y C 3.035 178.962 175.900 0.045 0.000 1.148 170 Y CA 2.985 61.113 58.100 0.047 0.000 1.125 170 Y CB -0.089 38.395 38.460 0.040 0.000 0.975 170 Y HN 0.687 nan 8.280 nan 0.000 0.492 171 E N 0.203 120.346 120.200 -0.094 0.000 2.209 171 E HA -0.273 4.077 4.350 0.000 0.000 0.196 171 E C 1.856 178.367 176.600 -0.148 0.000 0.993 171 E CA 1.572 57.874 56.400 -0.163 0.000 0.819 171 E CB -0.637 29.051 29.700 -0.020 0.000 0.745 171 E HN 0.642 nan 8.360 nan 0.000 0.477 172 E N 1.517 121.667 120.200 -0.084 0.000 2.047 172 E HA -0.091 4.259 4.350 0.000 0.000 0.191 172 E C 2.105 178.646 176.600 -0.099 0.000 0.987 172 E CA 1.562 57.912 56.400 -0.083 0.000 0.799 172 E CB -0.244 29.425 29.700 -0.052 0.000 0.752 172 E HN 0.130 nan 8.360 nan 0.000 0.449 173 S N -0.489 115.147 115.700 -0.105 0.000 2.359 173 S HA -0.177 4.293 4.470 0.000 0.000 0.223 173 S C 2.001 176.534 174.600 -0.111 0.000 1.039 173 S CA 1.438 59.584 58.200 -0.090 0.000 1.042 173 S CB -0.472 62.684 63.200 -0.073 0.000 0.915 173 S HN 0.210 nan 8.310 nan 0.000 0.439 174 V N 2.012 121.771 119.914 -0.258 0.000 2.287 174 V HA -0.225 3.895 4.120 0.000 0.000 0.248 174 V C 2.627 178.672 176.094 -0.082 0.000 1.053 174 V CA 1.790 63.969 62.300 -0.200 0.000 1.027 174 V CB -1.307 30.309 31.823 -0.345 0.000 0.646 174 V HN 0.555 nan 8.190 nan 0.000 0.447 175 A N -0.172 122.593 122.820 -0.093 0.000 1.933 175 A HA -0.221 4.100 4.320 0.000 0.000 0.218 175 A C 2.379 179.951 177.584 -0.020 0.000 1.175 175 A CA 1.825 53.827 52.037 -0.058 0.000 0.628 175 A CB -0.499 18.463 19.000 -0.064 0.000 0.814 175 A HN 0.509 nan 8.150 nan 0.000 0.444 176 R N -0.604 119.901 120.500 0.009 0.000 2.096 176 R HA -0.033 4.307 4.340 0.000 0.000 0.235 176 R C 1.993 178.400 176.300 0.177 0.000 1.127 176 R CA 1.474 57.640 56.100 0.111 0.000 0.968 176 R CB -0.430 29.934 30.300 0.107 0.000 0.861 176 R HN 0.522 nan 8.270 nan 0.000 0.440 177 L N -0.133 121.179 121.223 0.148 0.000 2.072 177 L HA -0.114 4.226 4.340 0.000 0.000 0.205 177 L C 2.473 179.345 176.870 0.004 0.000 1.079 177 L CA 1.221 56.191 54.840 0.218 0.000 0.752 177 L CB -0.345 41.911 42.059 0.329 0.000 0.906 177 L HN 0.134 nan 8.230 nan 0.000 0.436 178 R N 0.120 120.579 120.500 -0.069 0.000 2.105 178 R HA -0.174 4.166 4.340 0.000 0.000 0.239 178 R C 2.418 178.589 176.300 -0.214 0.000 1.135 178 R CA 1.409 57.390 56.100 -0.198 0.000 0.967 178 R CB -0.521 29.706 30.300 -0.122 0.000 0.861 178 R HN 0.365 nan 8.270 nan 0.000 0.442 179 A N 1.099 123.849 122.820 -0.118 0.000 1.902 179 A HA -0.091 4.229 4.320 0.000 0.000 0.217 179 A C 2.342 179.826 177.584 -0.166 0.000 1.181 179 A CA 1.658 53.627 52.037 -0.114 0.000 0.623 179 A CB -0.533 18.436 19.000 -0.050 0.000 0.818 179 A HN 0.401 nan 8.150 nan 0.000 0.443 180 A N -0.505 122.219 122.820 -0.160 0.000 1.929 180 A HA -0.082 4.238 4.320 0.000 0.000 0.216 180 A C 2.229 179.678 177.584 -0.224 0.000 1.176 180 A CA 1.452 53.377 52.037 -0.186 0.000 0.628 180 A CB -0.485 18.466 19.000 -0.082 0.000 0.816 180 A HN 0.537 nan 8.150 nan 0.000 0.444 181 R N -0.046 120.132 120.500 -0.537 0.000 2.083 181 R HA -0.201 4.139 4.340 0.000 0.000 0.237 181 R C 1.065 177.063 176.300 -0.504 0.000 1.137 181 R CA 2.072 57.567 56.100 -1.007 0.000 0.951 181 R CB -0.415 28.825 30.300 -1.767 0.000 0.851 181 R HN 0.391 nan 8.270 nan 0.000 0.434 182 D N -0.213 119.965 120.400 -0.370 0.000 2.310 182 D HA -0.075 4.565 4.640 0.000 0.000 0.212 182 D C 1.156 177.361 176.300 -0.159 0.000 0.965 182 D CA 1.160 55.021 54.000 -0.231 0.000 0.879 182 D CB 0.102 40.791 40.800 -0.185 0.000 0.921 182 D HN 0.404 nan 8.370 nan 0.000 0.510 183 A N -0.810 121.917 122.820 -0.154 0.000 2.275 183 A HA 0.510 4.830 4.320 0.000 0.000 0.212 183 A C 1.746 179.287 177.584 -0.072 0.000 1.201 183 A CA 0.872 52.844 52.037 -0.108 0.000 0.843 183 A CB 0.225 19.149 19.000 -0.125 0.000 0.873 183 A HN 0.226 nan 8.150 nan 0.000 0.492 184 G N -2.133 106.629 108.800 -0.064 0.000 2.205 184 G HA2 0.196 4.156 3.960 0.000 0.000 0.180 184 G HA3 0.196 4.156 3.960 0.000 0.000 0.180 184 G C 0.430 175.370 174.900 0.065 0.000 1.004 184 G CA 0.003 45.099 45.100 -0.006 0.000 0.670 184 G HN 1.401 nan 8.290 nan 0.000 0.496 185 A N 0.375 123.263 122.820 0.113 0.000 2.445 185 A HA 0.544 4.864 4.320 0.000 0.000 0.242 185 A C 1.047 178.894 177.584 0.438 0.000 1.075 185 A CA 0.900 53.081 52.037 0.241 0.000 0.777 185 A CB 0.309 19.506 19.000 0.328 0.000 1.013 185 A HN 0.196 nan 8.150 nan 0.000 0.493 186 D N -0.039 120.510 120.400 0.247 0.000 2.355 186 D HA 0.168 4.808 4.640 0.000 0.000 0.206 186 D C -0.160 176.072 176.300 -0.114 0.000 1.010 186 D CA 0.994 55.105 54.000 0.184 0.000 0.875 186 D CB 0.551 41.374 40.800 0.039 0.000 0.966 186 D HN 0.230 nan 8.370 nan 0.000 0.512 187 V N 0.183 119.909 119.914 -0.314 0.000 2.888 187 V HA 0.581 4.701 4.120 0.000 0.000 0.309 187 V C 0.306 175.886 176.094 -0.857 0.000 1.114 187 V CA -1.096 60.794 62.300 -0.685 0.000 0.940 187 V CB 2.177 33.815 31.823 -0.308 0.000 1.021 187 V HN 0.039 nan 8.190 nan 0.000 0.426 188 G N 1.399 109.495 108.800 -1.174 0.000 2.461 188 G HA2 0.738 4.698 3.960 0.000 0.000 0.329 188 G HA3 0.738 4.698 3.960 0.000 0.000 0.329 188 G C -1.323 173.561 174.900 -0.027 0.000 1.170 188 G CA -0.509 44.297 45.100 -0.489 0.000 0.935 188 G HN 0.754 nan 8.290 nan 0.000 0.492 189 F N 2.030 121.950 119.950 -0.051 0.000 3.051 189 F HA 0.399 4.926 4.527 0.000 0.000 0.363 189 F C -1.267 174.530 175.800 -0.006 0.000 1.257 189 F CA -1.088 56.877 58.000 -0.058 0.000 1.126 189 F CB 1.044 39.971 39.000 -0.121 0.000 1.476 189 F HN 0.354 nan 8.300 nan 0.000 0.576 190 L N 5.937 127.394 121.223 0.390 0.000 2.255 190 L HA 0.391 4.731 4.340 0.000 0.000 0.289 190 L C -0.379 176.662 176.870 0.284 0.000 1.046 190 L CA -0.325 54.666 54.840 0.252 0.000 0.816 190 L CB 1.105 43.301 42.059 0.228 0.000 1.197 190 L HN 0.676 nan 8.230 nan 0.000 0.427 191 E N 3.629 123.942 120.200 0.187 0.000 2.313 191 E HA 0.462 4.812 4.350 0.000 0.000 0.272 191 E C 0.727 177.383 176.600 0.092 0.000 1.038 191 E CA 0.450 56.958 56.400 0.180 0.000 0.863 191 E CB 1.369 31.053 29.700 -0.025 0.000 1.060 191 E HN 0.738 nan 8.360 nan 0.000 0.402 192 G N 3.832 112.673 108.800 0.069 0.000 2.198 192 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 192 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 192 G C 0.246 175.171 174.900 0.042 0.000 1.025 192 G CA 0.233 45.352 45.100 0.031 0.000 0.769 192 G HN 0.580 nan 8.290 nan 0.000 0.507 193 I N 1.093 121.697 120.570 0.058 0.000 2.996 193 I HA -0.004 4.167 4.170 0.000 0.000 0.310 193 I C 2.011 178.149 176.117 0.035 0.000 1.225 193 I CA 1.560 62.902 61.300 0.070 0.000 1.442 193 I CB 0.615 38.667 38.000 0.087 0.000 1.334 193 I HN 0.386 nan 8.210 nan 0.000 0.550 194 T N 0.461 115.037 114.554 0.037 0.000 3.040 194 T HA 0.189 4.540 4.350 0.000 0.000 0.250 194 T C 0.383 175.087 174.700 0.007 0.000 1.058 194 T CA 0.226 62.336 62.100 0.017 0.000 0.988 194 T CB 0.050 68.930 68.868 0.019 0.000 0.993 194 T HN 0.678 nan 8.240 nan 0.000 0.519 195 S N -0.599 115.106 115.700 0.008 0.000 2.565 195 S HA 0.509 4.979 4.470 0.000 0.000 0.269 195 S C 0.390 174.998 174.600 0.014 0.000 1.153 195 S CA -1.176 57.025 58.200 0.001 0.000 0.835 195 S CB 1.831 65.022 63.200 -0.014 0.000 1.122 195 S HN 0.093 nan 8.310 nan 0.000 0.462 196 R N 0.650 121.158 120.500 0.014 0.000 2.083 196 R HA -0.112 4.228 4.340 0.000 0.000 0.237 196 R C 2.007 178.318 176.300 0.018 0.000 1.137 196 R CA 1.917 58.033 56.100 0.028 0.000 0.951 196 R CB -0.570 29.742 30.300 0.019 0.000 0.851 196 R HN 0.840 nan 8.270 nan 0.000 0.434 197 E N 1.085 121.279 120.200 -0.011 0.000 2.097 197 E HA -0.233 4.117 4.350 0.000 0.000 0.196 197 E C 1.916 178.475 176.600 -0.067 0.000 1.000 197 E CA 1.618 57.996 56.400 -0.037 0.000 0.804 197 E CB -0.115 29.555 29.700 -0.050 0.000 0.740 197 E HN 0.246 nan 8.360 nan 0.000 0.454 198 M N -0.675 118.878 119.600 -0.078 0.000 2.200 198 M HA -0.065 4.415 4.480 0.000 0.000 0.265 198 M C 2.085 178.386 176.300 0.001 0.000 1.066 198 M CA 1.664 56.882 55.300 -0.136 0.000 1.127 198 M CB -0.065 32.456 32.600 -0.131 0.000 1.379 198 M HN 0.200 nan 8.290 nan 0.000 0.420 199 A N 1.054 123.926 122.820 0.088 0.000 1.940 199 A HA -0.202 4.118 4.320 0.000 0.000 0.219 199 A C 2.090 179.695 177.584 0.035 0.000 1.176 199 A CA 1.907 54.075 52.037 0.219 0.000 0.631 199 A CB -0.643 18.563 19.000 0.343 0.000 0.814 199 A HN 0.625 nan 8.150 nan 0.000 0.446 200 R N -1.509 118.989 120.500 -0.003 0.000 2.090 200 R HA -0.091 4.249 4.340 0.000 0.000 0.228 200 R C 2.464 178.726 176.300 -0.064 0.000 1.110 200 R CA 1.390 57.455 56.100 -0.058 0.000 0.973 200 R CB -0.213 30.065 30.300 -0.037 0.000 0.869 200 R HN 0.574 nan 8.270 nan 0.000 0.440 201 Q N 0.689 120.459 119.800 -0.050 0.000 2.049 201 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 201 Q C 1.990 178.036 176.000 0.077 0.000 0.971 201 Q CA 1.305 57.092 55.803 -0.026 0.000 0.833 201 Q CB -0.363 28.295 28.738 -0.134 0.000 0.896 201 Q HN 0.158 nan 8.270 nan 0.000 0.434 202 V N -0.012 119.986 119.914 0.140 0.000 2.568 202 V HA -0.217 3.904 4.120 0.000 0.000 0.253 202 V C 1.939 178.070 176.094 0.061 0.000 1.072 202 V CA 1.565 63.998 62.300 0.222 0.000 1.084 202 V CB -0.261 31.735 31.823 0.288 0.000 0.676 202 V HN 0.441 nan 8.190 nan 0.000 0.469 203 I N 0.195 120.713 120.570 -0.085 0.000 2.286 203 I HA -0.248 3.922 4.170 0.000 0.000 0.245 203 I C 2.681 178.762 176.117 -0.060 0.000 1.104 203 I CA 1.946 63.141 61.300 -0.176 0.000 1.397 203 I CB -0.228 37.550 38.000 -0.370 0.000 1.072 203 I HN 0.525 nan 8.210 nan 0.000 0.417 204 Q N -0.268 119.515 119.800 -0.028 0.000 2.212 204 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 204 Q C 1.228 177.250 176.000 0.037 0.000 0.950 204 Q CA 1.170 56.974 55.803 0.001 0.000 0.863 204 Q CB -0.319 28.414 28.738 -0.009 0.000 0.944 204 Q HN 0.320 nan 8.270 nan 0.000 0.465 205 D N 1.142 121.584 120.400 0.070 0.000 2.218 205 D HA -0.011 4.629 4.640 0.000 0.000 0.204 205 D C 0.862 177.211 176.300 0.082 0.000 0.976 205 D CA 0.928 54.982 54.000 0.090 0.000 0.853 205 D CB 0.250 41.142 40.800 0.153 0.000 0.939 205 D HN 0.245 nan 8.370 nan 0.000 0.481 206 L N 0.023 121.307 121.223 0.102 0.000 3.288 206 L HA 0.377 4.717 4.340 0.000 0.000 0.293 206 L C 0.080 177.040 176.870 0.151 0.000 1.294 206 L CA -0.540 54.394 54.840 0.156 0.000 1.006 206 L CB 0.663 42.881 42.059 0.266 0.000 1.407 206 L HN -0.177 nan 8.230 nan 0.000 0.592 207 A N -0.253 122.617 122.820 0.083 0.000 2.587 207 A HA 0.361 4.681 4.320 0.000 0.000 0.233 207 A C 1.507 179.150 177.584 0.098 0.000 1.049 207 A CA 1.186 53.261 52.037 0.064 0.000 0.754 207 A CB -0.114 18.907 19.000 0.035 0.000 0.977 207 A HN 0.792 nan 8.150 nan 0.000 0.509 208 G N 0.072 108.930 108.800 0.097 0.000 2.258 208 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 208 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 208 G C -0.078 174.949 174.900 0.213 0.000 1.006 208 G CA 0.526 45.698 45.100 0.121 0.000 0.620 208 G HN 1.641 nan 8.290 nan 0.000 0.511 209 W N 3.392 124.691 121.300 -0.002 0.000 2.538 209 W HA 0.699 5.359 4.660 0.000 0.000 0.322 209 W C -2.443 174.082 176.519 0.011 0.000 1.028 209 W CA -2.779 54.569 57.345 0.005 0.000 1.228 209 W CB 1.508 30.971 29.460 0.005 0.000 1.356 209 W HN 0.033 nan 8.180 nan 0.000 0.452 210 P HA 0.311 nan 4.420 nan 0.000 0.275 210 P C -0.956 176.116 177.300 -0.381 0.000 1.228 210 P CA 0.062 63.009 63.100 -0.254 0.000 0.786 210 P CB 0.944 32.519 31.700 -0.210 0.000 0.927 211 L N 1.747 122.869 121.223 -0.167 0.000 2.354 211 L HA 0.580 4.920 4.340 0.000 0.000 0.264 211 L C -0.269 176.627 176.870 0.043 0.000 1.008 211 L CA -1.143 53.647 54.840 -0.084 0.000 0.819 211 L CB 2.085 44.172 42.059 0.046 0.000 1.339 211 L HN 0.250 nan 8.230 nan 0.000 0.420 212 L N 2.517 123.692 121.223 -0.080 0.000 2.307 212 L HA 0.551 4.891 4.340 0.000 0.000 0.284 212 L C -1.165 175.408 176.870 -0.494 0.000 1.023 212 L CA -0.701 53.945 54.840 -0.323 0.000 0.810 212 L CB 1.778 43.529 42.059 -0.512 0.000 1.231 212 L HN 0.481 nan 8.230 nan 0.000 0.423 213 L N 5.111 125.898 121.223 -0.728 0.000 2.265 213 L HA 0.414 4.754 4.340 0.000 0.000 0.289 213 L C -0.351 176.031 176.870 -0.814 0.000 1.033 213 L CA -0.039 54.240 54.840 -0.935 0.000 0.814 213 L CB 0.945 42.199 42.059 -1.342 0.000 1.203 213 L HN 0.664 nan 8.230 nan 0.000 0.423 214 N N 5.019 123.261 118.700 -0.763 0.000 2.402 214 N HA 0.117 4.857 4.740 0.000 0.000 0.259 214 N C -0.536 174.741 175.510 -0.388 0.000 1.167 214 N CA -0.102 52.593 53.050 -0.592 0.000 0.949 214 N CB 0.425 38.674 38.487 -0.397 0.000 1.212 214 N HN 0.584 nan 8.380 nan 0.000 0.493 215 M N 5.428 124.782 119.600 -0.410 0.000 2.852 215 M HA 0.264 4.744 4.480 0.000 0.000 0.321 215 M C -1.482 174.791 176.300 -0.045 0.000 1.337 215 M CA -0.769 54.407 55.300 -0.207 0.000 1.406 215 M CB -0.001 32.514 32.600 -0.141 0.000 1.152 215 M HN 0.116 nan 8.290 nan 0.000 0.508 216 V N 4.454 124.303 119.914 -0.108 0.000 2.348 216 V HA 0.297 4.417 4.120 0.000 0.000 0.270 216 V C 0.369 176.354 176.094 -0.182 0.000 1.037 216 V CA -0.777 61.431 62.300 -0.153 0.000 0.872 216 V CB 0.383 32.034 31.823 -0.287 0.000 1.002 216 V HN 0.642 nan 8.190 nan 0.000 0.464 217 E N 3.706 123.781 120.200 -0.210 0.000 2.392 217 E HA 0.247 4.597 4.350 0.000 0.000 0.259 217 E C 0.371 176.720 176.600 -0.418 0.000 1.108 217 E CA -0.309 55.832 56.400 -0.431 0.000 0.916 217 E CB 0.138 29.390 29.700 -0.747 0.000 0.989 217 E HN 0.822 nan 8.360 nan 0.000 0.432 218 H N -1.058 117.987 119.070 -0.041 0.000 2.899 218 H HA -0.169 4.387 4.556 0.000 0.000 0.282 218 H C 0.418 175.713 175.328 -0.055 0.000 1.198 218 H CA 0.637 56.662 56.048 -0.039 0.000 1.140 218 H CB -1.877 27.868 29.762 -0.029 0.000 1.317 218 H HN 0.686 nan 8.280 nan 0.000 0.375 219 G N -0.412 108.373 108.800 -0.025 0.000 3.271 219 G HA2 0.542 4.503 3.960 0.000 0.000 0.174 219 G HA3 0.542 4.503 3.960 0.000 0.000 0.174 219 G C 1.185 176.072 174.900 -0.023 0.000 1.385 219 G CA 0.152 45.231 45.100 -0.034 0.000 0.979 219 G HN 0.308 nan 8.290 nan 0.000 0.610 220 A N -0.895 121.907 122.820 -0.029 0.000 1.969 220 A HA 0.239 4.559 4.320 0.000 0.000 0.218 220 A C 1.324 178.897 177.584 -0.018 0.000 1.169 220 A CA 1.601 53.628 52.037 -0.016 0.000 0.635 220 A CB -0.655 18.339 19.000 -0.010 0.000 0.810 220 A HN 0.437 nan 8.150 nan 0.000 0.445 221 T N 2.018 116.550 114.554 -0.036 0.000 2.799 221 T HA 0.489 4.839 4.350 0.000 0.000 0.286 221 T C -2.519 172.154 174.700 -0.045 0.000 0.973 221 T CA -1.123 60.953 62.100 -0.040 0.000 1.035 221 T CB 1.313 70.142 68.868 -0.065 0.000 0.932 221 T HN 0.066 nan 8.240 nan 0.000 0.469 222 P HA 0.089 nan 4.420 nan 0.000 0.270 222 P C -0.441 176.833 177.300 -0.043 0.000 1.221 222 P CA -0.259 62.825 63.100 -0.025 0.000 0.788 222 P CB 0.318 32.013 31.700 -0.009 0.000 0.904 223 S N 1.259 116.932 115.700 -0.044 0.000 2.405 223 S HA 0.266 4.736 4.470 0.000 0.000 0.291 223 S C 0.321 174.915 174.600 -0.011 0.000 1.137 223 S CA -0.099 58.070 58.200 -0.052 0.000 1.061 223 S CB -0.867 62.291 63.200 -0.070 0.000 1.001 223 S HN 0.214 nan 8.310 nan 0.000 0.507 224 I N 3.186 123.758 120.570 0.003 0.000 2.404 224 I HA 0.275 4.445 4.170 0.000 0.000 0.293 224 I C 0.667 176.836 176.117 0.086 0.000 0.992 224 I CA -0.343 60.974 61.300 0.027 0.000 1.149 224 I CB 1.802 39.802 38.000 0.000 0.000 1.315 224 I HN 0.558 nan 8.210 nan 0.000 0.446 225 S N 4.493 120.249 115.700 0.093 0.000 2.669 225 S HA 0.507 4.977 4.470 0.000 0.000 0.270 225 S C 1.264 175.987 174.600 0.205 0.000 1.225 225 S CA -0.159 58.130 58.200 0.149 0.000 0.991 225 S CB 1.625 64.876 63.200 0.084 0.000 0.987 225 S HN 0.720 nan 8.310 nan 0.000 0.552 226 A N 1.256 124.268 122.820 0.320 0.000 1.917 226 A HA 0.004 4.324 4.320 0.000 0.000 0.219 226 A C 2.356 180.027 177.584 0.145 0.000 1.182 226 A CA 2.207 54.470 52.037 0.376 0.000 0.633 226 A CB -1.736 17.546 19.000 0.471 0.000 0.819 226 A HN 1.338 nan 8.150 nan 0.000 0.448 227 A N -0.713 122.151 122.820 0.072 0.000 1.873 227 A HA -0.144 4.177 4.320 0.000 0.000 0.215 227 A C 2.057 179.612 177.584 -0.048 0.000 1.186 227 A CA 1.724 53.746 52.037 -0.025 0.000 0.616 227 A CB -0.532 18.470 19.000 0.003 0.000 0.823 227 A HN 0.668 nan 8.150 nan 0.000 0.442 228 E N -0.096 120.107 120.200 0.005 0.000 2.077 228 E HA -0.119 4.231 4.350 0.000 0.000 0.193 228 E C 2.093 178.711 176.600 0.029 0.000 0.989 228 E CA 0.986 57.393 56.400 0.011 0.000 0.800 228 E CB -0.250 29.468 29.700 0.030 0.000 0.746 228 E HN 0.521 nan 8.360 nan 0.000 0.452 229 A N 1.391 124.250 122.820 0.063 0.000 1.972 229 A HA -0.208 4.112 4.320 0.000 0.000 0.219 229 A C 2.104 179.729 177.584 0.068 0.000 1.169 229 A CA 1.586 53.728 52.037 0.175 0.000 0.635 229 A CB -0.426 18.673 19.000 0.165 0.000 0.810 229 A HN 0.162 nan 8.150 nan 0.000 0.446 230 K N -0.383 119.793 120.400 -0.374 0.000 2.116 230 K HA -0.108 4.212 4.320 0.000 0.000 0.203 230 K C 1.738 178.181 176.600 -0.261 0.000 1.052 230 K CA 1.047 56.934 56.287 -0.665 0.000 0.952 230 K CB -0.124 31.627 32.500 -1.248 0.000 0.729 230 K HN 0.510 nan 8.250 nan 0.000 0.446 231 E N 0.771 120.872 120.200 -0.164 0.000 2.049 231 E HA -0.237 4.113 4.350 0.000 0.000 0.198 231 E C 2.043 178.610 176.600 -0.056 0.000 1.007 231 E CA 1.634 57.982 56.400 -0.086 0.000 0.809 231 E CB -0.262 29.407 29.700 -0.053 0.000 0.749 231 E HN 0.422 nan 8.360 nan 0.000 0.450 232 M N -0.966 118.626 119.600 -0.014 0.000 2.202 232 M HA -0.104 4.377 4.480 0.000 0.000 0.262 232 M C 1.496 177.715 176.300 -0.135 0.000 1.063 232 M CA 1.651 56.929 55.300 -0.037 0.000 1.097 232 M CB 0.006 32.637 32.600 0.052 0.000 1.382 232 M HN 0.366 nan 8.290 nan 0.000 0.413 233 G N -0.587 108.151 108.800 -0.102 0.000 2.159 233 G HA2 -0.170 3.790 3.960 0.000 0.000 0.170 233 G HA3 -0.170 3.790 3.960 0.000 0.000 0.170 233 G C -0.102 174.738 174.900 -0.100 0.000 1.007 233 G CA -0.844 44.188 45.100 -0.112 0.000 0.672 233 G HN 0.298 nan 8.290 nan 0.000 0.507 234 F N 0.806 120.789 119.950 0.056 0.000 2.595 234 F HA 0.360 4.887 4.527 0.000 0.000 0.359 234 F C 1.959 177.893 175.800 0.223 0.000 1.147 234 F CA 0.025 58.084 58.000 0.099 0.000 1.341 234 F CB 0.645 39.707 39.000 0.102 0.000 1.104 234 F HN -0.101 nan 8.300 nan 0.000 0.603 235 R N 2.320 122.979 120.500 0.265 0.000 2.290 235 R HA 0.336 4.676 4.340 0.000 0.000 0.197 235 R C -0.287 175.951 176.300 -0.103 0.000 0.913 235 R CA 0.422 56.619 56.100 0.161 0.000 1.040 235 R CB 0.152 30.474 30.300 0.035 0.000 0.992 235 R HN 0.524 nan 8.270 nan 0.000 0.500 236 I N 0.518 120.966 120.570 -0.203 0.000 2.692 236 I HA 0.377 4.547 4.170 0.000 0.000 0.293 236 I C -1.035 174.795 176.117 -0.477 0.000 1.200 236 I CA -0.840 60.192 61.300 -0.447 0.000 1.036 236 I CB 3.044 40.850 38.000 -0.323 0.000 1.258 236 I HN -0.185 nan 8.210 nan 0.000 0.421 237 I N 6.999 127.193 120.570 -0.628 0.000 2.509 237 I HA 0.622 4.793 4.170 0.000 0.000 0.293 237 I C -1.032 174.619 176.117 -0.775 0.000 1.020 237 I CA -0.672 60.238 61.300 -0.650 0.000 1.088 237 I CB 1.724 39.441 38.000 -0.470 0.000 1.267 237 I HN 0.583 nan 8.210 nan 0.000 0.430 238 I N 3.046 123.079 120.570 -0.895 0.000 2.785 238 I HA 0.549 4.719 4.170 0.000 0.000 0.302 238 I C -1.751 173.869 176.117 -0.828 0.000 1.069 238 I CA -0.597 60.237 61.300 -0.778 0.000 1.045 238 I CB 2.284 39.783 38.000 -0.835 0.000 1.236 238 I HN 0.526 nan 8.210 nan 0.000 0.429 239 F N 3.421 123.289 119.950 -0.137 0.000 2.622 239 F HA 0.417 4.944 4.527 0.000 0.000 0.338 239 F C -2.085 173.775 175.800 0.100 0.000 1.334 239 F CA -1.330 56.643 58.000 -0.046 0.000 1.179 239 F CB 1.065 40.035 39.000 -0.051 0.000 1.471 239 F HN 0.315 nan 8.300 nan 0.000 0.576 240 P HA -0.174 nan 4.420 nan 0.000 0.216 240 P C 1.043 178.668 177.300 0.542 0.000 1.150 240 P CA 1.666 65.077 63.100 0.519 0.000 0.843 240 P CB 0.048 32.080 31.700 0.553 0.000 0.787 241 F N -1.842 118.200 119.950 0.154 0.000 2.692 241 F HA 0.264 4.791 4.527 0.001 0.000 0.303 241 F C 2.043 177.903 175.800 0.099 0.000 1.114 241 F CA -0.423 57.641 58.000 0.107 0.000 1.361 241 F CB -0.190 38.860 39.000 0.083 0.000 1.063 241 F HN -0.099 nan 8.300 nan 0.000 0.550 242 A N 0.480 123.458 122.820 0.262 0.000 1.940 242 A HA -0.151 4.169 4.320 0.000 0.000 0.219 242 A C 2.348 179.997 177.584 0.107 0.000 1.176 242 A CA 2.007 54.128 52.037 0.139 0.000 0.631 242 A CB -0.653 18.402 19.000 0.091 0.000 0.814 242 A HN 0.360 nan 8.150 nan 0.000 0.446 243 A N -1.241 121.661 122.820 0.136 0.000 1.956 243 A HA 0.305 4.625 4.320 0.000 0.000 0.212 243 A C 2.086 179.772 177.584 0.171 0.000 1.188 243 A CA 0.992 53.123 52.037 0.156 0.000 0.675 243 A CB -0.381 18.731 19.000 0.186 0.000 0.845 243 A HN 0.511 nan 8.150 nan 0.000 0.455 244 L N -0.643 120.629 121.223 0.082 0.000 2.179 244 L HA 0.104 4.444 4.340 0.000 0.000 0.208 244 L C 2.339 179.144 176.870 -0.110 0.000 1.096 244 L CA 1.239 55.994 54.840 -0.141 0.000 0.779 244 L CB -0.291 41.460 42.059 -0.513 0.000 0.922 244 L HN 0.372 nan 8.230 nan 0.000 0.443 245 G N 0.080 108.884 108.800 0.007 0.000 2.404 245 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 245 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 245 G C -0.704 174.230 174.900 0.056 0.000 1.174 245 G CA 0.640 45.783 45.100 0.072 0.000 0.780 245 G HN 0.355 nan 8.290 nan 0.000 0.537 246 P HA -0.094 nan 4.420 nan 0.000 0.215 246 P C 2.279 179.607 177.300 0.046 0.000 1.157 246 P CA 2.100 65.232 63.100 0.053 0.000 0.874 246 P CB -0.188 31.548 31.700 0.060 0.000 0.790 247 A N -0.640 122.214 122.820 0.058 0.000 1.883 247 A HA -0.190 4.130 4.320 0.000 0.000 0.217 247 A C 2.396 179.997 177.584 0.028 0.000 1.186 247 A CA 2.145 54.218 52.037 0.061 0.000 0.624 247 A CB -1.748 17.326 19.000 0.123 0.000 0.822 247 A HN 0.039 nan 8.150 nan 0.000 0.444 248 V N -0.156 119.757 119.914 -0.002 0.000 2.261 248 V HA -0.269 3.851 4.120 0.000 0.000 0.246 248 V C 3.087 179.184 176.094 0.006 0.000 1.047 248 V CA 2.074 64.367 62.300 -0.012 0.000 1.015 248 V CB -1.336 30.466 31.823 -0.035 0.000 0.642 248 V HN 0.641 nan 8.190 nan 0.000 0.446 249 A N -0.047 122.783 122.820 0.015 0.000 1.908 249 A HA -0.182 4.139 4.320 0.000 0.000 0.218 249 A C 2.417 180.010 177.584 0.015 0.000 1.181 249 A CA 2.385 54.432 52.037 0.017 0.000 0.627 249 A CB -0.853 18.160 19.000 0.023 0.000 0.818 249 A HN 0.600 nan 8.150 nan 0.000 0.445 250 A N -0.576 122.255 122.820 0.019 0.000 1.898 250 A HA -0.098 4.222 4.320 0.000 0.000 0.216 250 A C 2.273 179.865 177.584 0.014 0.000 1.181 250 A CA 1.792 53.840 52.037 0.017 0.000 0.620 250 A CB -0.540 18.473 19.000 0.021 0.000 0.819 250 A HN 0.548 nan 8.150 nan 0.000 0.442 251 M N -1.308 118.301 119.600 0.015 0.000 2.132 251 M HA -0.117 4.363 4.480 0.000 0.000 0.263 251 M C 2.390 178.695 176.300 0.008 0.000 1.065 251 M CA 1.875 57.183 55.300 0.012 0.000 1.122 251 M CB -0.386 32.223 32.600 0.014 0.000 1.365 251 M HN 0.516 nan 8.290 nan 0.000 0.411 252 R N 0.883 121.388 120.500 0.007 0.000 2.073 252 R HA -0.186 4.154 4.340 0.000 0.000 0.234 252 R C 1.962 178.265 176.300 0.005 0.000 1.134 252 R CA 1.935 58.038 56.100 0.005 0.000 0.952 252 R CB -0.176 30.128 30.300 0.005 0.000 0.850 252 R HN 0.348 nan 8.270 nan 0.000 0.433 253 E N -0.323 119.881 120.200 0.006 0.000 2.058 253 E HA -0.214 4.136 4.350 0.000 0.000 0.194 253 E C 1.834 178.437 176.600 0.004 0.000 0.997 253 E CA 1.598 58.001 56.400 0.005 0.000 0.801 253 E CB -0.131 29.573 29.700 0.006 0.000 0.746 253 E HN 0.527 nan 8.360 nan 0.000 0.450 254 A N 0.335 123.158 122.820 0.005 0.000 1.930 254 A HA -0.165 4.155 4.320 0.000 0.000 0.217 254 A C 2.102 179.688 177.584 0.003 0.000 1.175 254 A CA 1.271 53.310 52.037 0.004 0.000 0.627 254 A CB -0.294 18.708 19.000 0.004 0.000 0.815 254 A HN 0.216 nan 8.150 nan 0.000 0.443 255 M N 0.235 119.838 119.600 0.004 0.000 2.132 255 M HA -0.129 4.351 4.480 0.000 0.000 0.263 255 M C 2.099 178.400 176.300 0.003 0.000 1.065 255 M CA 1.826 57.128 55.300 0.004 0.000 1.122 255 M CB -1.240 31.363 32.600 0.004 0.000 1.365 255 M HN 0.790 nan 8.290 nan 0.000 0.411 256 E N 0.297 120.499 120.200 0.003 0.000 2.427 256 E HA -0.165 4.185 4.350 0.000 0.000 0.196 256 E C 1.857 178.458 176.600 0.002 0.000 1.028 256 E CA 0.788 57.189 56.400 0.002 0.000 0.864 256 E CB -0.209 29.492 29.700 0.002 0.000 0.813 256 E HN 0.536 nan 8.360 nan 0.000 0.514 257 K N 0.959 121.360 120.400 0.002 0.000 2.067 257 K HA -0.071 4.249 4.320 0.000 0.000 0.203 257 K C 2.258 178.858 176.600 0.001 0.000 1.048 257 K CA 0.547 56.835 56.287 0.001 0.000 0.954 257 K CB -0.103 32.397 32.500 0.001 0.000 0.737 257 K HN 0.162 nan 8.250 nan 0.000 0.444 258 L N 2.103 123.326 121.223 0.001 0.000 2.081 258 L HA -0.166 4.174 4.340 0.000 0.000 0.212 258 L C 2.060 178.930 176.870 0.001 0.000 1.080 258 L CA 1.797 56.637 54.840 0.000 0.000 0.754 258 L CB -0.327 41.733 42.059 0.001 0.000 0.893 258 L HN 0.124 nan 8.230 nan 0.000 0.433 259 K N -0.378 120.023 120.400 0.001 0.000 2.097 259 K HA -0.100 4.220 4.320 0.000 0.000 0.205 259 K C 2.224 178.825 176.600 0.001 0.000 1.050 259 K CA 1.378 57.666 56.287 0.002 0.000 0.938 259 K CB -0.030 32.471 32.500 0.002 0.000 0.718 259 K HN 0.460 nan 8.250 nan 0.000 0.442 260 R N 0.285 120.786 120.500 0.001 0.000 2.075 260 R HA -0.056 4.284 4.340 0.000 0.000 0.226 260 R C 1.551 177.851 176.300 0.000 0.000 1.114 260 R CA 1.300 57.401 56.100 0.001 0.000 0.972 260 R CB -0.064 30.236 30.300 0.001 0.000 0.869 260 R HN 0.101 nan 8.270 nan 0.000 0.437 261 D N -1.053 119.347 120.400 -0.000 0.000 2.271 261 D HA 0.072 4.712 4.640 0.000 0.000 0.206 261 D C 1.183 177.483 176.300 -0.001 0.000 0.967 261 D CA 1.084 55.083 54.000 -0.000 0.000 0.867 261 D CB 0.223 41.022 40.800 -0.001 0.000 0.960 261 D HN 0.407 nan 8.370 nan 0.000 0.509 262 G N 0.790 109.590 108.800 -0.000 0.000 2.162 262 G HA2 -0.289 3.672 3.960 0.000 0.000 0.260 262 G HA3 -0.289 3.672 3.960 0.000 0.000 0.260 262 G C 0.272 175.172 174.900 -0.001 0.000 0.976 262 G CA 0.448 45.548 45.100 -0.000 0.000 0.655 262 G HN 0.428 nan 8.290 nan 0.000 0.533 263 I N -0.793 119.776 120.570 -0.001 0.000 2.775 263 I HA 0.439 4.609 4.170 0.000 0.000 0.295 263 I C -1.862 174.253 176.117 -0.003 0.000 1.287 263 I CA -2.379 58.919 61.300 -0.002 0.000 1.029 263 I CB 1.852 39.850 38.000 -0.003 0.000 1.282 263 I HN -0.090 nan 8.210 nan 0.000 0.426 264 P HA -0.010 nan 4.420 nan 0.000 0.215 264 P C 0.815 178.112 177.300 -0.005 0.000 1.153 264 P CA 1.962 65.059 63.100 -0.004 0.000 0.853 264 P CB 0.115 31.811 31.700 -0.006 0.000 0.788 265 G N -1.999 106.797 108.800 -0.006 0.000 2.198 265 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 265 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 265 G C -0.094 174.802 174.900 -0.008 0.000 1.025 265 G CA -0.407 44.689 45.100 -0.006 0.000 0.769 265 G HN 0.220 nan 8.290 nan 0.000 0.507 266 L N 1.112 122.329 121.223 -0.010 0.000 2.573 266 L HA 0.137 4.477 4.340 0.000 0.000 0.290 266 L C 0.890 177.752 176.870 -0.014 0.000 1.247 266 L CA 0.046 54.879 54.840 -0.013 0.000 0.876 266 L CB 0.214 42.262 42.059 -0.018 0.000 1.123 266 L HN 0.227 nan 8.230 nan 0.000 0.505 267 D N 2.914 123.306 120.400 -0.013 0.000 2.472 267 D HA -0.076 4.564 4.640 0.000 0.000 0.237 267 D C 1.124 177.413 176.300 -0.019 0.000 1.141 267 D CA 0.090 54.082 54.000 -0.014 0.000 0.875 267 D CB 0.554 41.347 40.800 -0.012 0.000 1.192 267 D HN 0.419 nan 8.370 nan 0.000 0.450 268 K N 1.507 121.896 120.400 -0.017 0.000 2.189 268 K HA -0.222 4.098 4.320 0.000 0.000 0.207 268 K C 1.434 178.018 176.600 -0.027 0.000 1.046 268 K CA 1.402 57.676 56.287 -0.021 0.000 0.928 268 K CB 0.242 32.732 32.500 -0.017 0.000 0.720 268 K HN 0.446 nan 8.250 nan 0.000 0.458 269 E N -0.242 119.943 120.200 -0.026 0.000 2.435 269 E HA -0.107 4.243 4.350 0.000 0.000 0.195 269 E C 0.262 176.836 176.600 -0.044 0.000 1.029 269 E CA 0.395 56.776 56.400 -0.032 0.000 0.865 269 E CB -0.106 29.579 29.700 -0.025 0.000 0.833 269 E HN 0.354 nan 8.360 nan 0.000 0.510 270 M N 2.873 122.447 119.600 -0.042 0.000 3.213 270 M HA 0.106 4.586 4.480 0.000 0.000 0.275 270 M C -0.180 176.075 176.300 -0.074 0.000 1.424 270 M CA 0.004 55.273 55.300 -0.052 0.000 1.561 270 M CB 0.323 32.901 32.600 -0.037 0.000 1.109 270 M HN -0.019 nan 8.290 nan 0.000 0.552 271 T N -2.048 112.444 114.554 -0.103 0.000 2.949 271 T HA 0.550 4.901 4.350 0.000 0.000 0.287 271 T C -2.214 172.340 174.700 -0.242 0.000 1.034 271 T CA -1.879 60.138 62.100 -0.140 0.000 1.018 271 T CB 1.428 70.219 68.868 -0.128 0.000 1.135 271 T HN 0.109 nan 8.240 nan 0.000 0.532 272 P HA -0.005 nan 4.420 nan 0.000 0.219 272 P C 1.418 178.040 177.300 -1.131 0.000 1.150 272 P CA 0.827 63.527 63.100 -0.666 0.000 0.814 272 P CB 0.047 31.424 31.700 -0.537 0.000 0.787 273 Q N -1.151 118.262 119.800 -0.645 0.000 2.050 273 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 273 Q C 2.232 178.092 176.000 -0.234 0.000 0.980 273 Q CA 1.339 56.912 55.803 -0.384 0.000 0.840 273 Q CB -1.052 27.599 28.738 -0.145 0.000 0.898 273 Q HN 0.152 nan 8.270 nan 0.000 0.424 274 M N 0.122 119.606 119.600 -0.194 0.000 2.088 274 M HA -0.202 4.278 4.480 0.000 0.000 0.256 274 M C 2.007 178.252 176.300 -0.092 0.000 1.071 274 M CA 1.594 56.828 55.300 -0.111 0.000 1.097 274 M CB -0.562 31.977 32.600 -0.101 0.000 1.315 274 M HN 0.416 nan 8.290 nan 0.000 0.406 275 L N -0.046 121.077 121.223 -0.168 0.000 2.201 275 L HA -0.140 4.200 4.340 0.000 0.000 0.212 275 L C 1.936 178.887 176.870 0.135 0.000 1.105 275 L CA 1.601 56.407 54.840 -0.056 0.000 0.775 275 L CB -0.598 41.415 42.059 -0.077 0.000 0.913 275 L HN 0.274 nan 8.230 nan 0.000 0.440 276 F N -0.088 119.855 119.950 -0.011 0.000 2.293 276 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 276 F C 2.592 178.385 175.800 -0.011 0.000 1.089 276 F CA 0.615 58.608 58.000 -0.012 0.000 1.377 276 F CB -0.195 38.799 39.000 -0.010 0.000 1.051 276 F HN 0.174 nan 8.300 nan 0.000 0.511 277 R N 0.533 121.133 120.500 0.167 0.000 2.093 277 R HA -0.032 4.309 4.340 0.000 0.000 0.224 277 R C 1.788 178.125 176.300 0.061 0.000 1.101 277 R CA 1.089 57.244 56.100 0.091 0.000 0.979 277 R CB -1.096 29.239 30.300 0.057 0.000 0.877 277 R HN 0.084 nan 8.270 nan 0.000 0.441 278 V N 1.259 121.204 119.914 0.051 0.000 2.380 278 V HA -0.279 3.841 4.120 0.000 0.000 0.251 278 V C 1.836 177.954 176.094 0.040 0.000 1.063 278 V CA 1.588 63.910 62.300 0.036 0.000 1.055 278 V CB -0.390 31.448 31.823 0.025 0.000 0.657 278 V HN 0.553 nan 8.190 nan 0.000 0.455 279 C N 0.783 120.123 119.300 0.067 0.000 2.480 279 C HA 0.538 4.998 4.460 0.000 0.000 0.317 279 C C 1.669 176.677 174.990 0.030 0.000 1.300 279 C CA 0.067 59.113 59.018 0.047 0.000 1.706 279 C CB -1.365 26.413 27.740 0.063 0.000 1.840 279 C HN 0.869 nan 8.230 nan 0.000 0.596 280 G N 1.190 110.010 108.800 0.033 0.000 2.171 280 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 280 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 280 G C 0.569 175.477 174.900 0.013 0.000 1.039 280 G CA 0.448 45.558 45.100 0.017 0.000 0.759 280 G HN 0.498 nan 8.290 nan 0.000 0.501 281 L N 0.073 121.316 121.223 0.034 0.000 1.994 281 L HA 0.042 4.382 4.340 0.000 0.000 0.208 281 L C 2.326 179.206 176.870 0.016 0.000 1.071 281 L CA 2.920 57.776 54.840 0.026 0.000 0.745 281 L CB -0.325 41.784 42.059 0.084 0.000 0.892 281 L HN 0.238 nan 8.230 nan 0.000 0.431 282 D N -0.417 119.998 120.400 0.025 0.000 2.190 282 D HA -0.235 4.406 4.640 0.000 0.000 0.200 282 D C 2.017 178.321 176.300 0.006 0.000 0.992 282 D CA 1.410 55.420 54.000 0.016 0.000 0.854 282 D CB -0.065 40.745 40.800 0.018 0.000 0.936 282 D HN 0.602 nan 8.370 nan 0.000 0.462 283 E N 0.342 120.544 120.200 0.003 0.000 2.086 283 E HA -0.053 4.297 4.350 0.000 0.000 0.190 283 E C 2.004 178.598 176.600 -0.010 0.000 0.975 283 E CA 0.258 56.656 56.400 -0.003 0.000 0.813 283 E CB 0.253 29.951 29.700 -0.003 0.000 0.768 283 E HN 0.028 nan 8.360 nan 0.000 0.457 284 S N 0.750 116.441 115.700 -0.015 0.000 2.383 284 S HA -0.143 4.327 4.470 0.000 0.000 0.229 284 S C 1.949 176.536 174.600 -0.023 0.000 1.030 284 S CA 1.165 59.350 58.200 -0.026 0.000 1.002 284 S CB -0.144 63.032 63.200 -0.042 0.000 0.829 284 S HN 0.301 nan 8.310 nan 0.000 0.467 285 M N 0.553 120.143 119.600 -0.016 0.000 2.229 285 M HA -0.078 4.402 4.480 0.000 0.000 0.264 285 M C 2.234 178.529 176.300 -0.009 0.000 1.063 285 M CA 1.199 56.492 55.300 -0.012 0.000 1.114 285 M CB -0.261 32.337 32.600 -0.004 0.000 1.387 285 M HN 0.191 nan 8.290 nan 0.000 0.420 286 K N 0.000 120.396 120.400 -0.008 0.000 2.044 286 K HA -0.060 4.261 4.320 0.000 0.000 0.204 286 K C 1.859 178.454 176.600 -0.008 0.000 1.049 286 K CA 0.828 57.111 56.287 -0.006 0.000 0.945 286 K CB 0.063 32.560 32.500 -0.004 0.000 0.724 286 K HN 0.075 nan 8.250 nan 0.000 0.440 287 V N 1.869 121.776 119.914 -0.011 0.000 2.252 287 V HA -0.326 3.795 4.120 0.000 0.000 0.249 287 V C 1.979 178.065 176.094 -0.013 0.000 1.056 287 V CA 2.421 64.713 62.300 -0.013 0.000 1.022 287 V CB -0.517 31.296 31.823 -0.016 0.000 0.641 287 V HN 0.467 nan 8.190 nan 0.000 0.445 288 D N -0.114 120.276 120.400 -0.016 0.000 2.084 288 D HA -0.140 4.500 4.640 0.000 0.000 0.194 288 D C 2.131 178.423 176.300 -0.012 0.000 0.990 288 D CA 1.593 55.583 54.000 -0.016 0.000 0.826 288 D CB -0.298 40.490 40.800 -0.020 0.000 0.971 288 D HN 0.352 nan 8.370 nan 0.000 0.453 289 A N 0.051 122.865 122.820 -0.010 0.000 1.927 289 A HA -0.301 4.019 4.320 0.000 0.000 0.220 289 A C 2.234 179.814 177.584 -0.006 0.000 1.185 289 A CA 2.143 54.176 52.037 -0.007 0.000 0.639 289 A CB -0.954 18.042 19.000 -0.005 0.000 0.820 289 A HN 0.480 nan 8.150 nan 0.000 0.451 290 Q N -1.112 118.684 119.800 -0.007 0.000 2.172 290 Q HA 0.014 4.355 4.340 0.000 0.000 0.200 290 Q C 2.128 178.124 176.000 -0.006 0.000 0.964 290 Q CA 1.036 56.836 55.803 -0.006 0.000 0.855 290 Q CB -0.274 28.460 28.738 -0.006 0.000 0.918 290 Q HN 0.637 nan 8.270 nan 0.000 0.444 291 A N 0.188 123.004 122.820 -0.008 0.000 2.067 291 A HA 0.223 4.543 4.320 0.000 0.000 0.219 291 A C 1.049 178.629 177.584 -0.007 0.000 1.158 291 A CA 1.254 53.287 52.037 -0.008 0.000 0.661 291 A CB -0.697 18.297 19.000 -0.010 0.000 0.801 291 A HN 0.568 nan 8.150 nan 0.000 0.452 292 G N 0.000 108.796 108.800 -0.007 0.000 5.446 292 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 292 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925