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 3orh_1_A DATA FIRST_RESID 7 DATA SEQUENCE TPIFAPGENC SPAWGAAPAA YDAADTHLRI LGKPVMERWE TPYMHALAAA DATA SEQUENCE ASSKGGRVLE VGFGMAIAAS KVQEAPIDEH WIIECNDGVF QRLRDWAPRQ DATA SEQUENCE THKVIPLKGL WEDVAPTLPD GHFDGILYDT YPLSEETWHT HQFNFIKNHA DATA SEQUENCE FRLLKPGGVL TYCNLTSWGE LMKSKYSDIT IMFEETQVPA LLEAGFRREN DATA SEQUENCE IRTEVMALVP PADCRYYAFP QMITPLVTKG 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.704 174.700 0.007 0.000 1.109 7 T CA 0.000 62.104 62.100 0.007 0.000 1.349 7 T CB 0.000 68.870 68.868 0.002 0.000 0.612 8 P HA 0.514 nan 4.420 nan 0.000 0.274 8 P C 1.129 178.410 177.300 -0.031 0.000 1.231 8 P CA -0.630 62.444 63.100 -0.045 0.000 0.790 8 P CB 0.522 32.158 31.700 -0.106 0.000 0.951 9 I N -0.495 120.076 120.570 0.001 0.000 2.286 9 I HA -0.150 4.021 4.170 0.000 0.000 0.248 9 I C 0.516 176.529 176.117 -0.174 0.000 1.115 9 I CA 1.245 62.566 61.300 0.036 0.000 1.392 9 I CB -0.208 38.001 38.000 0.347 0.000 1.065 9 I HN 0.223 nan 8.210 nan 0.000 0.418 10 F N 0.127 120.040 119.950 -0.061 0.000 2.482 10 F HA 0.605 5.132 4.527 0.000 0.000 0.331 10 F C 0.429 176.170 175.800 -0.097 0.000 1.115 10 F CA -1.008 56.963 58.000 -0.048 0.000 0.955 10 F CB 1.129 40.104 39.000 -0.041 0.000 1.136 10 F HN -0.230 nan 8.300 nan 0.000 0.452 11 A N 4.114 127.006 122.820 0.120 0.000 2.286 11 A HA 0.695 5.015 4.320 0.000 0.000 0.286 11 A C -2.589 175.033 177.584 0.064 0.000 1.097 11 A CA -1.769 50.301 52.037 0.055 0.000 0.821 11 A CB -0.044 18.979 19.000 0.039 0.000 1.076 11 A HN 0.465 nan 8.150 nan 0.000 0.490 12 P HA 0.230 nan 4.420 nan 0.000 0.262 12 P C 0.932 178.253 177.300 0.035 0.000 1.182 12 P CA 1.967 65.078 63.100 0.018 0.000 0.761 12 P CB 0.506 32.209 31.700 0.006 0.000 0.795 13 G N 1.722 110.543 108.800 0.035 0.000 2.162 13 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 13 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 13 G C 0.201 175.139 174.900 0.065 0.000 0.976 13 G CA -0.039 45.084 45.100 0.039 0.000 0.655 13 G HN 0.635 nan 8.290 nan 0.000 0.533 14 E N 0.381 120.647 120.200 0.110 0.000 2.344 14 E HA 0.370 4.721 4.350 0.000 0.000 0.270 14 E C -0.225 176.486 176.600 0.185 0.000 1.021 14 E CA -0.450 56.056 56.400 0.177 0.000 0.887 14 E CB 0.263 30.137 29.700 0.290 0.000 0.997 14 E HN 0.216 nan 8.360 nan 0.000 0.429 15 N N 3.926 122.722 118.700 0.160 0.000 2.504 15 N HA 0.176 4.916 4.740 0.000 0.000 0.280 15 N C -0.934 174.680 175.510 0.173 0.000 1.052 15 N CA -0.655 52.475 53.050 0.134 0.000 0.887 15 N CB 0.961 39.489 38.487 0.069 0.000 1.323 15 N HN 0.414 nan 8.380 nan 0.000 0.509 16 C N 1.112 120.559 119.300 0.245 0.000 2.926 16 C HA 0.196 4.656 4.460 0.000 0.000 0.272 16 C C 2.450 177.591 174.990 0.251 0.000 1.249 16 C CA -0.114 59.078 59.018 0.290 0.000 1.691 16 C CB -1.077 26.942 27.740 0.465 0.000 1.983 16 C HN 0.837 nan 8.230 nan 0.000 0.615 17 S N 2.665 118.442 115.700 0.129 0.000 2.368 17 S HA -0.151 4.319 4.470 0.000 0.000 0.226 17 S C -0.522 174.137 174.600 0.098 0.000 1.044 17 S CA 2.139 60.377 58.200 0.063 0.000 1.062 17 S CB -0.953 62.228 63.200 -0.032 0.000 0.931 17 S HN 0.486 nan 8.310 nan 0.000 0.440 18 P HA 0.159 nan 4.420 nan 0.000 0.226 18 P C 0.835 178.184 177.300 0.081 0.000 1.153 18 P CA 1.109 64.245 63.100 0.061 0.000 0.777 18 P CB -0.137 31.587 31.700 0.040 0.000 0.794 19 A N -2.092 120.798 122.820 0.118 0.000 2.169 19 A HA -0.009 4.311 4.320 0.000 0.000 0.210 19 A C 1.923 179.573 177.584 0.110 0.000 1.168 19 A CA -0.150 51.943 52.037 0.093 0.000 0.813 19 A CB -1.410 17.637 19.000 0.080 0.000 0.861 19 A HN 0.194 nan 8.150 nan 0.000 0.481 20 W N 1.183 122.479 121.300 -0.007 0.000 2.338 20 W HA -0.182 4.478 4.660 0.000 0.000 0.304 20 W C 1.967 178.476 176.519 -0.018 0.000 1.212 20 W CA 1.870 59.208 57.345 -0.011 0.000 1.264 20 W CB -0.463 28.994 29.460 -0.005 0.000 1.142 20 W HN 0.403 nan 8.180 nan 0.000 0.512 21 G N 0.321 109.213 108.800 0.153 0.000 2.459 21 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 21 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 21 G C 1.537 176.425 174.900 -0.020 0.000 1.183 21 G CA 1.633 46.771 45.100 0.063 0.000 0.776 21 G HN 0.313 nan 8.290 nan 0.000 0.552 22 A N 0.023 122.825 122.820 -0.030 0.000 2.218 22 A HA 0.713 5.033 4.320 0.000 0.000 0.209 22 A C 1.493 179.023 177.584 -0.090 0.000 1.168 22 A CA 0.878 52.887 52.037 -0.047 0.000 0.804 22 A CB -0.212 18.772 19.000 -0.027 0.000 0.834 22 A HN 0.799 nan 8.150 nan 0.000 0.482 23 A N 1.438 124.163 122.820 -0.159 0.000 2.488 23 A HA 0.511 4.832 4.320 0.000 0.000 0.249 23 A C -2.448 174.999 177.584 -0.229 0.000 1.083 23 A CA -1.071 50.832 52.037 -0.225 0.000 0.768 23 A CB -0.397 18.380 19.000 -0.372 0.000 1.017 23 A HN 0.225 nan 8.150 nan 0.000 0.496 24 P HA 0.253 nan 4.420 nan 0.000 0.268 24 P C -0.410 176.778 177.300 -0.187 0.000 1.204 24 P CA 0.291 63.311 63.100 -0.133 0.000 0.768 24 P CB 0.753 32.399 31.700 -0.091 0.000 0.842 25 A N 3.205 125.941 122.820 -0.140 0.000 2.269 25 A HA 0.570 4.890 4.320 0.000 0.000 0.302 25 A C 0.263 177.758 177.584 -0.149 0.000 1.266 25 A CA -0.437 51.479 52.037 -0.201 0.000 0.894 25 A CB -0.077 18.859 19.000 -0.106 0.000 1.147 25 A HN 0.518 nan 8.150 nan 0.000 0.537 26 A N 3.459 126.145 122.820 -0.223 0.000 2.444 26 A HA 0.589 4.909 4.320 0.000 0.000 0.332 26 A C -0.975 176.534 177.584 -0.125 0.000 1.430 26 A CA -0.279 51.697 52.037 -0.102 0.000 0.975 26 A CB -0.341 18.625 19.000 -0.058 0.000 1.147 26 A HN 0.699 nan 8.150 nan 0.000 0.524 27 Y N 2.579 122.865 120.300 -0.024 0.000 2.341 27 Y HA 0.271 4.822 4.550 0.000 0.000 0.340 27 Y C 0.716 176.538 175.900 -0.130 0.000 0.997 27 Y CA -0.819 57.242 58.100 -0.065 0.000 1.149 27 Y CB 1.029 39.455 38.460 -0.057 0.000 1.171 27 Y HN 0.777 nan 8.280 nan 0.000 0.494 28 D N 1.650 121.933 120.400 -0.196 0.000 2.357 28 D HA 0.071 4.711 4.640 0.000 0.000 0.242 28 D C 1.005 177.239 176.300 -0.110 0.000 1.153 28 D CA 0.031 53.880 54.000 -0.251 0.000 0.918 28 D CB 1.289 41.709 40.800 -0.633 0.000 1.181 28 D HN 0.586 nan 8.370 nan 0.000 0.435 29 A N 1.675 124.455 122.820 -0.068 0.000 1.940 29 A HA -0.043 4.277 4.320 0.000 0.000 0.219 29 A C 2.146 179.707 177.584 -0.039 0.000 1.176 29 A CA 2.265 54.280 52.037 -0.036 0.000 0.631 29 A CB -1.015 17.973 19.000 -0.021 0.000 0.814 29 A HN 0.759 nan 8.150 nan 0.000 0.446 30 A N -1.321 121.468 122.820 -0.052 0.000 2.209 30 A HA 0.175 4.495 4.320 0.000 0.000 0.212 30 A C 0.881 178.445 177.584 -0.032 0.000 1.158 30 A CA 1.177 53.194 52.037 -0.034 0.000 0.742 30 A CB -0.476 18.510 19.000 -0.024 0.000 0.790 30 A HN 0.580 nan 8.150 nan 0.000 0.472 31 D N -1.086 119.284 120.400 -0.050 0.000 2.697 31 D HA -0.141 4.499 4.640 0.000 0.000 0.238 31 D C 0.898 177.194 176.300 -0.007 0.000 1.152 31 D CA 1.500 55.486 54.000 -0.023 0.000 0.666 31 D CB -1.162 39.628 40.800 -0.018 0.000 1.037 31 D HN 0.597 nan 8.370 nan 0.000 0.423 32 T N -2.909 111.629 114.554 -0.028 0.000 2.975 32 T HA 0.226 4.576 4.350 0.000 0.000 0.261 32 T C 0.476 175.243 174.700 0.112 0.000 0.984 32 T CA 0.485 62.610 62.100 0.042 0.000 0.911 32 T CB 0.197 69.107 68.868 0.070 0.000 1.127 32 T HN 0.538 nan 8.240 nan 0.000 0.514 33 H N -0.274 118.831 119.070 0.057 0.000 2.980 33 H HA 0.777 5.333 4.556 0.000 0.000 0.367 33 H C -1.781 173.522 175.328 -0.041 0.000 1.206 33 H CA -1.851 54.210 56.048 0.021 0.000 1.126 33 H CB 1.140 30.925 29.762 0.038 0.000 1.838 33 H HN 0.173 nan 8.280 nan 0.000 0.552 34 L N 1.648 122.954 121.223 0.138 0.000 2.406 34 L HA 0.630 4.971 4.340 0.000 0.000 0.272 34 L C -1.202 175.570 176.870 -0.163 0.000 0.980 34 L CA -0.359 54.384 54.840 -0.162 0.000 0.831 34 L CB 1.636 43.461 42.059 -0.390 0.000 1.253 34 L HN 0.837 nan 8.230 nan 0.000 0.406 35 R N 5.758 126.144 120.500 -0.190 0.000 2.621 35 R HA 0.777 5.117 4.340 0.000 0.000 0.292 35 R C -1.329 174.782 176.300 -0.315 0.000 0.969 35 R CA -0.696 55.254 56.100 -0.252 0.000 0.887 35 R CB 2.230 32.399 30.300 -0.219 0.000 1.180 35 R HN 0.630 nan 8.270 nan 0.000 0.450 36 I N 3.731 124.071 120.570 -0.384 0.000 2.499 36 I HA 0.189 4.360 4.170 0.000 0.000 0.288 36 I C 0.211 176.052 176.117 -0.460 0.000 1.048 36 I CA -0.752 60.221 61.300 -0.546 0.000 1.062 36 I CB 1.936 39.362 38.000 -0.957 0.000 1.238 36 I HN 0.637 nan 8.210 nan 0.000 0.426 37 L N 6.378 127.384 121.223 -0.361 0.000 3.737 37 L HA -0.282 4.058 4.340 0.000 0.000 0.418 37 L C 1.235 178.009 176.870 -0.160 0.000 1.216 37 L CA 0.801 55.512 54.840 -0.216 0.000 0.915 37 L CB -1.806 40.159 42.059 -0.156 0.000 1.834 37 L HN 1.172 nan 8.230 nan 0.000 0.943 38 G N -1.555 107.145 108.800 -0.167 0.000 2.175 38 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 38 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 38 G C 0.407 175.221 174.900 -0.143 0.000 0.979 38 G CA 0.733 45.751 45.100 -0.137 0.000 0.663 38 G HN 0.360 nan 8.290 nan 0.000 0.533 39 K N 0.708 121.006 120.400 -0.171 0.000 2.143 39 K HA 0.421 4.741 4.320 0.000 0.000 0.272 39 K C -2.568 173.886 176.600 -0.243 0.000 1.001 39 K CA -2.029 54.162 56.287 -0.160 0.000 0.915 39 K CB 1.927 34.360 32.500 -0.112 0.000 1.047 39 K HN 0.073 nan 8.250 nan 0.000 0.458 40 P HA 0.087 nan 4.420 nan 0.000 0.256 40 P C 0.718 177.782 177.300 -0.393 0.000 1.689 40 P CA -0.187 62.770 63.100 -0.239 0.000 1.124 40 P CB 0.315 31.955 31.700 -0.101 0.000 1.766 41 V N 2.179 121.803 119.914 -0.483 0.000 2.323 41 V HA -0.043 4.077 4.120 0.000 0.000 0.244 41 V C 1.191 177.127 176.094 -0.264 0.000 1.041 41 V CA 1.913 63.844 62.300 -0.614 0.000 1.025 41 V CB -0.517 31.018 31.823 -0.481 0.000 0.656 41 V HN 0.414 nan 8.190 nan 0.000 0.451 42 M N -0.597 118.900 119.600 -0.173 0.000 2.421 42 M HA 0.517 4.997 4.480 0.000 0.000 0.287 42 M C -1.749 174.534 176.300 -0.029 0.000 1.183 42 M CA -0.685 54.551 55.300 -0.105 0.000 0.916 42 M CB 2.230 34.758 32.600 -0.120 0.000 1.701 42 M HN 0.179 nan 8.290 nan 0.000 0.470 43 E N 1.872 122.037 120.200 -0.058 0.000 2.292 43 E HA 0.403 4.753 4.350 0.000 0.000 0.272 43 E C -0.364 176.143 176.600 -0.155 0.000 0.881 43 E CA -0.636 55.767 56.400 0.006 0.000 0.754 43 E CB 2.310 32.141 29.700 0.217 0.000 1.201 43 E HN 0.732 nan 8.360 nan 0.000 0.425 44 R N 2.772 123.262 120.500 -0.016 0.000 2.193 44 R HA -0.089 4.251 4.340 0.000 0.000 0.229 44 R C 1.785 178.073 176.300 -0.020 0.000 1.110 44 R CA 1.550 57.628 56.100 -0.036 0.000 0.988 44 R CB 0.018 30.333 30.300 0.026 0.000 0.871 44 R HN 0.736 nan 8.270 nan 0.000 0.458 45 W N 0.439 121.752 121.300 0.022 0.000 2.364 45 W HA -0.146 4.514 4.660 0.000 0.000 0.281 45 W C 0.312 176.823 176.519 -0.013 0.000 1.219 45 W CA 0.620 57.967 57.345 0.003 0.000 1.220 45 W CB -0.432 29.032 29.460 0.007 0.000 1.127 45 W HN 0.108 nan 8.180 nan 0.000 0.556 46 E N 0.825 120.599 120.200 -0.710 0.000 2.409 46 E HA -0.109 4.241 4.350 0.000 0.000 0.198 46 E C 2.040 178.464 176.600 -0.294 0.000 1.024 46 E CA 1.405 57.383 56.400 -0.703 0.000 0.861 46 E CB -0.176 29.045 29.700 -0.799 0.000 0.788 46 E HN 0.161 nan 8.360 nan 0.000 0.521 47 T N 1.477 115.879 114.554 -0.253 0.000 2.620 47 T HA -0.189 4.161 4.350 0.000 0.000 0.267 47 T C -0.924 173.490 174.700 -0.476 0.000 1.044 47 T CA 1.808 63.694 62.100 -0.358 0.000 1.161 47 T CB -1.220 67.475 68.868 -0.288 0.000 0.862 47 T HN 0.213 nan 8.240 nan 0.000 0.438 48 P HA -0.090 nan 4.420 nan 0.000 0.216 48 P C 1.078 178.386 177.300 0.013 0.000 1.150 48 P CA 0.924 63.963 63.100 -0.102 0.000 0.837 48 P CB -0.126 31.591 31.700 0.028 0.000 0.786 49 Y N -0.097 120.130 120.300 -0.122 0.000 2.184 49 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 49 Y C 2.175 178.019 175.900 -0.093 0.000 1.129 49 Y CA 1.362 59.407 58.100 -0.091 0.000 1.144 49 Y CB -0.922 37.462 38.460 -0.126 0.000 0.995 49 Y HN -0.217 nan 8.280 nan 0.000 0.513 50 M N -0.414 119.043 119.600 -0.239 0.000 2.149 50 M HA -0.255 4.225 4.480 0.000 0.000 0.261 50 M C 2.049 178.297 176.300 -0.087 0.000 1.064 50 M CA 1.780 56.923 55.300 -0.262 0.000 1.102 50 M CB -1.621 30.850 32.600 -0.215 0.000 1.369 50 M HN 0.506 nan 8.290 nan 0.000 0.408 51 H N -0.523 118.484 119.070 -0.105 0.000 2.389 51 H HA -0.015 4.541 4.556 0.000 0.000 0.299 51 H C 2.109 177.395 175.328 -0.070 0.000 1.081 51 H CA 0.896 56.906 56.048 -0.063 0.000 1.345 51 H CB 0.174 29.923 29.762 -0.020 0.000 1.393 51 H HN 0.445 nan 8.280 nan 0.000 0.520 52 A N 1.133 123.982 122.820 0.048 0.000 1.902 52 A HA -0.123 4.198 4.320 0.000 0.000 0.217 52 A C 2.368 179.905 177.584 -0.077 0.000 1.181 52 A CA 1.041 53.080 52.037 0.003 0.000 0.623 52 A CB -0.671 18.362 19.000 0.056 0.000 0.818 52 A HN 0.252 nan 8.150 nan 0.000 0.443 53 L N -0.805 120.297 121.223 -0.201 0.000 2.027 53 L HA -0.171 4.169 4.340 0.000 0.000 0.206 53 L C 3.116 179.925 176.870 -0.102 0.000 1.074 53 L CA 1.051 55.771 54.840 -0.199 0.000 0.745 53 L CB -0.668 41.197 42.059 -0.323 0.000 0.898 53 L HN 0.422 nan 8.230 nan 0.000 0.433 54 A N 0.285 123.060 122.820 -0.076 0.000 1.883 54 A HA -0.217 4.103 4.320 0.000 0.000 0.217 54 A C 2.553 180.112 177.584 -0.042 0.000 1.186 54 A CA 1.947 53.958 52.037 -0.043 0.000 0.624 54 A CB -0.802 18.190 19.000 -0.013 0.000 0.822 54 A HN 0.408 nan 8.150 nan 0.000 0.444 55 A N -0.268 122.532 122.820 -0.034 0.000 1.902 55 A HA 0.136 4.456 4.320 0.000 0.000 0.217 55 A C 2.510 180.077 177.584 -0.028 0.000 1.181 55 A CA 2.233 54.251 52.037 -0.031 0.000 0.623 55 A CB -1.013 17.977 19.000 -0.018 0.000 0.818 55 A HN 1.073 nan 8.150 nan 0.000 0.443 56 A N -0.185 122.617 122.820 -0.030 0.000 1.873 56 A HA 0.183 4.503 4.320 0.000 0.000 0.215 56 A C 2.507 180.083 177.584 -0.014 0.000 1.186 56 A CA 2.086 54.110 52.037 -0.023 0.000 0.616 56 A CB -1.054 17.929 19.000 -0.029 0.000 0.823 56 A HN 1.094 nan 8.150 nan 0.000 0.442 57 A N -0.013 122.797 122.820 -0.016 0.000 2.015 57 A HA -0.004 4.316 4.320 0.000 0.000 0.219 57 A C 2.243 179.820 177.584 -0.012 0.000 1.163 57 A CA 2.029 54.065 52.037 -0.001 0.000 0.646 57 A CB -0.637 18.364 19.000 0.001 0.000 0.806 57 A HN 1.021 nan 8.150 nan 0.000 0.448 58 S N -0.298 115.380 115.700 -0.035 0.000 2.577 58 S HA 0.032 4.502 4.470 0.000 0.000 0.219 58 S C 1.573 176.149 174.600 -0.041 0.000 0.962 58 S CA 0.717 58.885 58.200 -0.053 0.000 0.921 58 S CB -0.417 62.732 63.200 -0.086 0.000 0.789 58 S HN 0.748 nan 8.310 nan 0.000 0.497 59 S N 1.985 117.669 115.700 -0.025 0.000 2.442 59 S HA 0.041 4.511 4.470 0.000 0.000 0.236 59 S C 1.498 176.088 174.600 -0.016 0.000 1.007 59 S CA 0.418 58.606 58.200 -0.019 0.000 0.965 59 S CB -0.321 62.872 63.200 -0.012 0.000 0.773 59 S HN 0.369 nan 8.310 nan 0.000 0.504 60 K N 1.319 121.711 120.400 -0.013 0.000 2.358 60 K HA 0.335 4.655 4.320 0.000 0.000 0.197 60 K C 1.484 178.071 176.600 -0.021 0.000 1.025 60 K CA 0.506 56.786 56.287 -0.011 0.000 1.104 60 K CB -0.067 32.433 32.500 -0.000 0.000 0.855 60 K HN 0.501 nan 8.250 nan 0.000 0.531 61 G N 1.052 109.831 108.800 -0.034 0.000 2.547 61 G HA2 -0.311 3.649 3.960 0.000 0.000 0.271 61 G HA3 -0.311 3.649 3.960 0.000 0.000 0.271 61 G C 0.618 175.494 174.900 -0.040 0.000 1.209 61 G CA 0.440 45.509 45.100 -0.052 0.000 0.959 61 G HN 0.576 nan 8.290 nan 0.000 0.563 62 G N -0.283 108.493 108.800 -0.040 0.000 2.611 62 G HA2 -0.214 3.747 3.960 0.000 0.000 0.301 62 G HA3 -0.214 3.747 3.960 0.000 0.000 0.301 62 G C 0.373 175.275 174.900 0.003 0.000 1.233 62 G CA 1.281 46.364 45.100 -0.030 0.000 0.993 62 G HN 1.456 nan 8.290 nan 0.000 0.553 63 R N -0.302 120.197 120.500 -0.002 0.000 2.229 63 R HA 0.528 4.868 4.340 0.000 0.000 0.328 63 R C -0.620 175.814 176.300 0.223 0.000 1.009 63 R CA -0.533 55.622 56.100 0.091 0.000 0.864 63 R CB 1.748 31.955 30.300 -0.154 0.000 1.085 63 R HN 0.330 nan 8.270 nan 0.000 0.453 64 V N 5.128 125.212 119.914 0.283 0.000 2.417 64 V HA 0.274 4.394 4.120 0.000 0.000 0.291 64 V C -0.567 175.702 176.094 0.291 0.000 1.024 64 V CA -0.914 61.520 62.300 0.223 0.000 0.861 64 V CB 1.701 33.561 31.823 0.061 0.000 0.985 64 V HN 0.493 nan 8.190 nan 0.000 0.436 65 L N 4.704 125.957 121.223 0.050 0.000 2.282 65 L HA 0.614 4.954 4.340 0.000 0.000 0.288 65 L C -0.221 176.675 176.870 0.043 0.000 1.033 65 L CA 0.264 55.032 54.840 -0.119 0.000 0.807 65 L CB 1.295 42.876 42.059 -0.798 0.000 1.209 65 L HN 0.803 nan 8.230 nan 0.000 0.423 66 E N 3.930 124.220 120.200 0.149 0.000 2.176 66 E HA 0.534 4.885 4.350 0.000 0.000 0.267 66 E C -1.683 174.936 176.600 0.033 0.000 0.893 66 E CA -0.787 55.681 56.400 0.115 0.000 0.761 66 E CB 1.670 31.526 29.700 0.261 0.000 1.133 66 E HN 0.525 nan 8.360 nan 0.000 0.409 67 V N 3.819 123.674 119.914 -0.097 0.000 2.313 67 V HA 0.687 4.807 4.120 0.000 0.000 0.278 67 V C 0.233 176.194 176.094 -0.222 0.000 1.017 67 V CA 0.029 62.218 62.300 -0.185 0.000 0.823 67 V CB 0.730 32.295 31.823 -0.430 0.000 1.010 67 V HN 0.909 nan 8.190 nan 0.000 0.443 68 G N 3.684 112.446 108.800 -0.064 0.000 3.434 68 G HA2 -0.173 3.788 3.960 0.000 0.000 0.686 68 G HA3 -0.173 3.788 3.960 0.000 0.000 0.686 68 G C -0.539 174.386 174.900 0.042 0.000 1.099 68 G CA -0.135 44.949 45.100 -0.027 0.000 0.931 68 G HN 0.685 nan 8.290 nan 0.000 0.520 69 F N 3.029 122.941 119.950 -0.064 0.000 2.317 69 F HA 0.391 4.918 4.527 0.000 0.000 0.290 69 F C 2.256 177.984 175.800 -0.121 0.000 1.075 69 F CA 2.641 60.565 58.000 -0.128 0.000 1.380 69 F CB -0.164 38.752 39.000 -0.139 0.000 1.093 69 F HN 1.784 nan 8.300 nan 0.000 0.524 70 G N 1.446 110.219 108.800 -0.045 0.000 2.634 70 G HA2 -0.422 3.538 3.960 0.000 0.000 0.318 70 G HA3 -0.422 3.538 3.960 0.000 0.000 0.318 70 G C 0.923 175.739 174.900 -0.140 0.000 1.207 70 G CA 0.774 45.813 45.100 -0.101 0.000 0.987 70 G HN 0.333 nan 8.290 nan 0.000 0.547 71 M N 1.904 121.359 119.600 -0.242 0.000 2.419 71 M HA 0.476 4.956 4.480 0.000 0.000 0.252 71 M C 1.663 177.675 176.300 -0.480 0.000 1.143 71 M CA 0.929 56.115 55.300 -0.191 0.000 0.985 71 M CB 0.458 33.016 32.600 -0.071 0.000 1.489 71 M HN 1.916 nan 8.290 nan 0.000 0.484 72 A N 0.169 122.388 122.820 -1.002 0.000 2.861 72 A HA -0.231 4.089 4.320 0.000 0.000 0.261 72 A C 1.058 178.338 177.584 -0.505 0.000 1.351 72 A CA 1.047 52.355 52.037 -1.215 0.000 0.904 72 A CB -2.462 15.790 19.000 -1.246 0.000 1.076 72 A HN 0.624 nan 8.150 nan 0.000 0.729 73 I N -0.910 119.462 120.570 -0.329 0.000 2.162 73 I HA -0.170 4.000 4.170 0.000 0.000 0.238 73 I C 2.827 178.918 176.117 -0.043 0.000 1.076 73 I CA 1.579 62.801 61.300 -0.129 0.000 1.353 73 I CB -0.521 37.396 38.000 -0.139 0.000 1.063 73 I HN 0.487 nan 8.210 nan 0.000 0.408 74 A N 0.754 123.511 122.820 -0.104 0.000 1.902 74 A HA -0.146 4.174 4.320 0.000 0.000 0.217 74 A C 2.526 180.124 177.584 0.023 0.000 1.181 74 A CA 1.855 53.871 52.037 -0.036 0.000 0.623 74 A CB -0.932 18.012 19.000 -0.094 0.000 0.818 74 A HN 0.439 nan 8.150 nan 0.000 0.443 75 A N -0.473 122.333 122.820 -0.023 0.000 1.908 75 A HA -0.091 4.230 4.320 0.000 0.000 0.218 75 A C 2.421 180.252 177.584 0.412 0.000 1.181 75 A CA 2.130 54.283 52.037 0.194 0.000 0.627 75 A CB -0.834 18.046 19.000 -0.200 0.000 0.818 75 A HN 0.463 nan 8.150 nan 0.000 0.445 76 S N -0.613 115.262 115.700 0.290 0.000 2.402 76 S HA -0.101 4.369 4.470 0.000 0.000 0.229 76 S C 1.965 176.691 174.600 0.209 0.000 1.021 76 S CA 1.635 60.072 58.200 0.395 0.000 0.974 76 S CB -0.144 63.244 63.200 0.312 0.000 0.800 76 S HN 0.600 nan 8.310 nan 0.000 0.484 77 K N 1.706 122.169 120.400 0.106 0.000 2.103 77 K HA 0.094 4.415 4.320 0.000 0.000 0.204 77 K C 1.756 178.359 176.600 0.005 0.000 1.052 77 K CA 0.813 57.088 56.287 -0.020 0.000 0.945 77 K CB -0.634 31.811 32.500 -0.092 0.000 0.722 77 K HN 0.126 nan 8.250 nan 0.000 0.443 78 V N 1.363 121.295 119.914 0.031 0.000 2.332 78 V HA -0.257 3.863 4.120 0.000 0.000 0.248 78 V C 2.263 178.334 176.094 -0.038 0.000 1.055 78 V CA 1.771 64.029 62.300 -0.070 0.000 1.038 78 V CB -0.490 31.189 31.823 -0.239 0.000 0.651 78 V HN 0.428 nan 8.190 nan 0.000 0.450 79 Q N -0.358 119.522 119.800 0.133 0.000 2.291 79 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 79 Q C 2.098 178.225 176.000 0.213 0.000 0.976 79 Q CA 1.110 57.064 55.803 0.252 0.000 0.875 79 Q CB -0.184 28.749 28.738 0.326 0.000 0.927 79 Q HN 0.725 nan 8.270 nan 0.000 0.450 80 E N 0.068 120.330 120.200 0.102 0.000 2.358 80 E HA 0.068 4.418 4.350 0.000 0.000 0.195 80 E C 0.296 176.925 176.600 0.049 0.000 1.010 80 E CA 0.081 56.520 56.400 0.066 0.000 0.856 80 E CB 0.273 29.975 29.700 0.003 0.000 0.795 80 E HN 0.152 nan 8.360 nan 0.000 0.504 81 A N 2.471 125.289 122.820 -0.005 0.000 2.286 81 A HA 0.287 4.607 4.320 0.000 0.000 0.286 81 A C -2.227 175.281 177.584 -0.126 0.000 1.097 81 A CA -1.404 50.599 52.037 -0.056 0.000 0.821 81 A CB 0.080 19.028 19.000 -0.086 0.000 1.076 81 A HN -0.126 nan 8.150 nan 0.000 0.490 82 P HA 0.220 nan 4.420 nan 0.000 0.237 82 P C -0.500 176.663 177.300 -0.228 0.000 1.788 82 P CA 0.187 63.216 63.100 -0.118 0.000 1.061 82 P CB -0.825 30.865 31.700 -0.017 0.000 1.967 83 I N -1.564 118.695 120.570 -0.518 0.000 2.918 83 I HA 0.447 4.617 4.170 0.000 0.000 0.316 83 I C 0.487 176.455 176.117 -0.250 0.000 1.001 83 I CA -0.584 60.509 61.300 -0.346 0.000 1.142 83 I CB 1.082 38.910 38.000 -0.287 0.000 1.356 83 I HN -0.227 nan 8.210 nan 0.000 0.524 84 D N 0.766 121.141 120.400 -0.041 0.000 2.431 84 D HA 0.171 4.811 4.640 0.000 0.000 0.235 84 D C -0.128 176.266 176.300 0.157 0.000 0.980 84 D CA 0.925 54.969 54.000 0.073 0.000 0.912 84 D CB 0.406 41.239 40.800 0.054 0.000 1.056 84 D HN 0.646 nan 8.370 nan 0.000 0.494 85 E N -0.744 119.576 120.200 0.201 0.000 2.331 85 E HA 0.292 4.643 4.350 0.000 0.000 0.275 85 E C -1.132 175.747 176.600 0.464 0.000 0.895 85 E CA -0.463 56.144 56.400 0.345 0.000 0.753 85 E CB 2.820 32.802 29.700 0.471 0.000 1.216 85 E HN 0.035 nan 8.360 nan 0.000 0.434 86 H N 2.601 121.893 119.070 0.370 0.000 2.866 86 H HA 0.221 4.777 4.556 0.000 0.000 0.287 86 H C -1.326 174.262 175.328 0.434 0.000 1.106 86 H CA -0.935 55.342 56.048 0.381 0.000 1.396 86 H CB 0.570 30.522 29.762 0.316 0.000 1.469 86 H HN 0.389 nan 8.280 nan 0.000 0.500 87 W N 6.051 127.572 121.300 0.368 0.000 2.316 87 W HA 0.388 5.048 4.660 0.000 0.000 0.311 87 W C -0.424 176.176 176.519 0.134 0.000 1.217 87 W CA -0.435 57.055 57.345 0.242 0.000 1.199 87 W CB 0.474 30.122 29.460 0.314 0.000 1.202 87 W HN 0.381 nan 8.180 nan 0.000 0.528 88 I N 5.304 126.016 120.570 0.237 0.000 2.478 88 I HA 0.326 4.496 4.170 0.000 0.000 0.287 88 I C -0.543 175.672 176.117 0.164 0.000 1.042 88 I CA -0.909 60.468 61.300 0.130 0.000 1.067 88 I CB 1.178 39.160 38.000 -0.030 0.000 1.233 88 I HN 0.121 nan 8.210 nan 0.000 0.431 89 I N 5.311 125.980 120.570 0.165 0.000 2.336 89 I HA 0.410 4.580 4.170 0.000 0.000 0.292 89 I C -0.285 175.934 176.117 0.171 0.000 0.991 89 I CA -0.310 61.096 61.300 0.177 0.000 1.227 89 I CB 1.592 39.699 38.000 0.178 0.000 1.366 89 I HN 0.519 nan 8.210 nan 0.000 0.466 90 E N 4.819 125.144 120.200 0.208 0.000 2.278 90 E HA 0.240 4.590 4.350 0.000 0.000 0.272 90 E C -0.374 176.332 176.600 0.177 0.000 0.890 90 E CA -0.617 55.922 56.400 0.232 0.000 0.770 90 E CB 1.636 31.528 29.700 0.319 0.000 1.212 90 E HN 0.672 nan 8.360 nan 0.000 0.415 91 C N 4.693 124.102 119.300 0.181 0.000 2.518 91 C HA 0.237 4.697 4.460 0.000 0.000 0.279 91 C C 0.911 176.013 174.990 0.187 0.000 1.279 91 C CA 0.332 59.448 59.018 0.164 0.000 1.703 91 C CB -0.668 27.194 27.740 0.203 0.000 2.072 91 C HN 0.806 nan 8.230 nan 0.000 0.487 92 N N 1.252 120.115 118.700 0.271 0.000 2.440 92 N HA -0.048 4.693 4.740 0.000 0.000 0.265 92 N C 0.250 175.832 175.510 0.120 0.000 1.239 92 N CA 0.369 53.491 53.050 0.121 0.000 0.909 92 N CB 0.552 39.037 38.487 -0.003 0.000 1.066 92 N HN 0.446 nan 8.380 nan 0.000 0.474 93 D N 3.826 124.264 120.400 0.064 0.000 2.133 93 D HA -0.146 4.494 4.640 0.000 0.000 0.195 93 D C 1.715 178.097 176.300 0.136 0.000 0.997 93 D CA 1.526 55.583 54.000 0.095 0.000 0.840 93 D CB -0.447 40.375 40.800 0.036 0.000 0.947 93 D HN 0.814 nan 8.370 nan 0.000 0.452 94 G N 0.561 109.410 108.800 0.082 0.000 2.421 94 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 94 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 94 G C 1.862 176.873 174.900 0.185 0.000 1.171 94 G CA 0.924 46.088 45.100 0.106 0.000 0.775 94 G HN 0.269 nan 8.290 nan 0.000 0.543 95 V N 0.185 120.225 119.914 0.210 0.000 2.427 95 V HA -0.071 4.049 4.120 0.000 0.000 0.248 95 V C 2.319 178.535 176.094 0.204 0.000 1.051 95 V CA 1.494 63.971 62.300 0.295 0.000 1.048 95 V CB -0.639 31.358 31.823 0.291 0.000 0.666 95 V HN 0.331 nan 8.190 nan 0.000 0.456 96 F N 1.076 121.053 119.950 0.045 0.000 2.216 96 F HA -0.213 4.314 4.527 0.000 0.000 0.300 96 F C 2.483 178.247 175.800 -0.059 0.000 1.085 96 F CA 2.030 60.007 58.000 -0.039 0.000 1.326 96 F CB -0.171 38.818 39.000 -0.019 0.000 1.027 96 F HN 0.146 nan 8.300 nan 0.000 0.497 97 Q N 0.645 120.466 119.800 0.035 0.000 2.119 97 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 97 Q C 2.233 178.167 176.000 -0.110 0.000 0.972 97 Q CA 1.555 57.334 55.803 -0.041 0.000 0.847 97 Q CB -0.268 28.491 28.738 0.035 0.000 0.903 97 Q HN 0.277 nan 8.270 nan 0.000 0.433 98 R N -0.278 120.185 120.500 -0.063 0.000 2.096 98 R HA -0.118 4.222 4.340 0.000 0.000 0.235 98 R C 2.196 178.424 176.300 -0.120 0.000 1.127 98 R CA 1.251 57.328 56.100 -0.038 0.000 0.968 98 R CB -0.755 29.561 30.300 0.026 0.000 0.861 98 R HN 0.323 nan 8.270 nan 0.000 0.440 99 L N 1.395 122.319 121.223 -0.497 0.000 2.017 99 L HA -0.133 4.207 4.340 0.000 0.000 0.208 99 L C 2.316 178.872 176.870 -0.524 0.000 1.073 99 L CA 1.698 55.922 54.840 -1.027 0.000 0.745 99 L CB -0.419 40.817 42.059 -1.373 0.000 0.894 99 L HN -0.037 nan 8.230 nan 0.000 0.432 100 R N -0.321 119.846 120.500 -0.555 0.000 2.091 100 R HA -0.167 4.174 4.340 0.000 0.000 0.238 100 R C 1.847 178.045 176.300 -0.170 0.000 1.136 100 R CA 1.714 57.588 56.100 -0.378 0.000 0.959 100 R CB -0.436 29.657 30.300 -0.345 0.000 0.856 100 R HN 0.505 nan 8.270 nan 0.000 0.437 101 D N -1.014 119.326 120.400 -0.100 0.000 2.183 101 D HA -0.163 4.478 4.640 0.000 0.000 0.203 101 D C 1.428 177.752 176.300 0.041 0.000 0.969 101 D CA 0.745 54.729 54.000 -0.027 0.000 0.842 101 D CB -0.259 40.534 40.800 -0.011 0.000 0.957 101 D HN 0.332 nan 8.370 nan 0.000 0.484 102 W N 1.966 123.194 121.300 -0.120 0.000 2.443 102 W HA 0.047 4.707 4.660 0.000 0.000 0.296 102 W C 2.330 178.809 176.519 -0.066 0.000 1.202 102 W CA 1.716 59.035 57.345 -0.044 0.000 1.312 102 W CB -0.139 29.375 29.460 0.091 0.000 1.120 102 W HN -0.065 nan 8.180 nan 0.000 0.536 103 A N 1.267 124.109 122.820 0.036 0.000 1.917 103 A HA -0.195 4.125 4.320 0.000 0.000 0.219 103 A C -0.126 177.305 177.584 -0.255 0.000 1.182 103 A CA 2.207 54.147 52.037 -0.162 0.000 0.633 103 A CB -2.152 16.805 19.000 -0.072 0.000 0.819 103 A HN 0.325 nan 8.150 nan 0.000 0.448 104 P HA -0.167 nan 4.420 nan 0.000 0.217 104 P C 1.136 178.321 177.300 -0.191 0.000 1.150 104 P CA 1.410 64.415 63.100 -0.158 0.000 0.832 104 P CB -0.178 31.454 31.700 -0.113 0.000 0.787 105 R N -1.236 119.119 120.500 -0.241 0.000 2.323 105 R HA 0.069 4.410 4.340 0.000 0.000 0.198 105 R C 0.450 176.569 176.300 -0.302 0.000 0.988 105 R CA 0.296 56.254 56.100 -0.237 0.000 1.041 105 R CB -0.674 29.503 30.300 -0.206 0.000 0.926 105 R HN 0.213 nan 8.270 nan 0.000 0.476 106 Q N 1.182 120.737 119.800 -0.408 0.000 2.340 106 Q HA 0.099 4.439 4.340 0.000 0.000 0.249 106 Q C 0.830 176.680 176.000 -0.250 0.000 0.957 106 Q CA 0.200 55.763 55.803 -0.401 0.000 0.882 106 Q CB 1.290 29.690 28.738 -0.564 0.000 1.235 106 Q HN -0.007 nan 8.270 nan 0.000 0.439 107 T N 1.039 115.445 114.554 -0.246 0.000 2.737 107 T HA -0.072 4.279 4.350 0.000 0.000 0.265 107 T C 0.365 174.816 174.700 -0.415 0.000 1.038 107 T CA 1.268 63.158 62.100 -0.351 0.000 1.144 107 T CB -0.055 68.544 68.868 -0.448 0.000 0.866 107 T HN 0.415 nan 8.240 nan 0.000 0.434 108 H N 1.505 120.570 119.070 -0.009 0.000 2.458 108 H HA 0.354 4.910 4.556 0.000 0.000 0.330 108 H C 0.031 175.388 175.328 0.048 0.000 1.111 108 H CA -0.567 55.503 56.048 0.037 0.000 1.245 108 H CB 0.752 30.559 29.762 0.074 0.000 1.456 108 H HN 0.161 nan 8.280 nan 0.000 0.488 109 K N 2.020 122.511 120.400 0.152 0.000 2.473 109 K HA 0.062 4.383 4.320 0.000 0.000 0.277 109 K C -0.312 176.364 176.600 0.126 0.000 1.052 109 K CA 0.075 56.415 56.287 0.089 0.000 1.114 109 K CB 0.310 32.856 32.500 0.076 0.000 0.869 109 K HN 0.218 nan 8.250 nan 0.000 0.481 110 V N 5.586 125.530 119.914 0.050 0.000 2.427 110 V HA 0.243 4.363 4.120 0.000 0.000 0.286 110 V C -0.059 176.004 176.094 -0.052 0.000 1.034 110 V CA -0.757 61.571 62.300 0.047 0.000 0.893 110 V CB 1.247 33.090 31.823 0.034 0.000 0.982 110 V HN 0.495 nan 8.190 nan 0.000 0.452 111 I N 7.715 128.220 120.570 -0.108 0.000 2.412 111 I HA 0.359 4.529 4.170 0.000 0.000 0.279 111 I C -2.341 173.698 176.117 -0.130 0.000 1.063 111 I CA -1.735 59.397 61.300 -0.280 0.000 1.193 111 I CB 1.446 38.933 38.000 -0.856 0.000 1.370 111 I HN 0.448 nan 8.210 nan 0.000 0.479 112 P HA 0.424 nan 4.420 nan 0.000 0.292 112 P C -0.953 176.488 177.300 0.234 0.000 1.287 112 P CA -0.362 62.772 63.100 0.057 0.000 0.800 112 P CB 1.322 32.961 31.700 -0.102 0.000 0.945 113 L N 2.819 124.226 121.223 0.306 0.000 2.385 113 L HA 0.510 4.850 4.340 0.000 0.000 0.273 113 L C 0.433 177.341 176.870 0.063 0.000 0.990 113 L CA -0.788 54.159 54.840 0.179 0.000 0.821 113 L CB 2.691 44.839 42.059 0.147 0.000 1.279 113 L HN 0.266 nan 8.230 nan 0.000 0.412 114 K N 2.329 122.513 120.400 -0.360 0.000 2.211 114 K HA 0.764 5.084 4.320 0.000 0.000 0.275 114 K C -0.236 176.202 176.600 -0.270 0.000 1.024 114 K CA -0.068 55.815 56.287 -0.674 0.000 0.887 114 K CB 1.484 33.161 32.500 -1.372 0.000 1.084 114 K HN 0.837 nan 8.250 nan 0.000 0.463 115 G N 2.513 111.231 108.800 -0.136 0.000 2.368 115 G HA2 0.032 3.992 3.960 0.000 0.000 0.302 115 G HA3 0.032 3.992 3.960 0.000 0.000 0.302 115 G C -1.455 173.445 174.900 -0.000 0.000 1.329 115 G CA -1.116 43.950 45.100 -0.057 0.000 0.935 115 G HN 0.530 nan 8.290 nan 0.000 0.590 116 L N 1.659 122.862 121.223 -0.035 0.000 2.456 116 L HA 0.143 4.483 4.340 0.000 0.000 0.272 116 L C 2.236 179.070 176.870 -0.061 0.000 1.189 116 L CA -0.421 54.353 54.840 -0.111 0.000 0.846 116 L CB 0.504 42.433 42.059 -0.217 0.000 1.111 116 L HN 0.849 nan 8.230 nan 0.000 0.475 117 W N 1.597 122.923 121.300 0.043 0.000 2.364 117 W HA -0.167 4.493 4.660 0.000 0.000 0.281 117 W C 1.089 177.657 176.519 0.081 0.000 1.219 117 W CA 0.624 58.013 57.345 0.074 0.000 1.220 117 W CB -0.493 29.042 29.460 0.124 0.000 1.127 117 W HN 0.622 nan 8.180 nan 0.000 0.556 118 E N 1.128 121.016 120.200 -0.520 0.000 2.160 118 E HA -0.188 4.162 4.350 0.000 0.000 0.195 118 E C 1.653 178.218 176.600 -0.058 0.000 0.991 118 E CA 2.142 58.289 56.400 -0.423 0.000 0.810 118 E CB -0.369 28.948 29.700 -0.638 0.000 0.742 118 E HN 0.244 nan 8.360 nan 0.000 0.466 119 D N -0.994 119.373 120.400 -0.055 0.000 2.262 119 D HA 0.010 4.650 4.640 0.000 0.000 0.212 119 D C 1.899 178.227 176.300 0.047 0.000 0.964 119 D CA 0.495 54.496 54.000 0.001 0.000 0.875 119 D CB 0.182 40.968 40.800 -0.024 0.000 0.996 119 D HN 0.045 nan 8.370 nan 0.000 0.497 120 V N 1.642 121.598 119.914 0.071 0.000 2.379 120 V HA -0.053 4.067 4.120 0.000 0.000 0.243 120 V C 2.582 178.746 176.094 0.116 0.000 1.035 120 V CA 1.447 63.809 62.300 0.103 0.000 1.035 120 V CB -0.700 31.197 31.823 0.124 0.000 0.673 120 V HN 0.112 nan 8.190 nan 0.000 0.457 121 A N 0.881 123.757 122.820 0.093 0.000 1.948 121 A HA -0.158 4.162 4.320 0.000 0.000 0.220 121 A C 0.421 177.965 177.584 -0.066 0.000 1.177 121 A CA 2.210 54.203 52.037 -0.073 0.000 0.636 121 A CB -1.925 16.813 19.000 -0.437 0.000 0.815 121 A HN 0.541 nan 8.150 nan 0.000 0.449 122 P HA -0.104 nan 4.420 nan 0.000 0.225 122 P C 1.440 178.821 177.300 0.136 0.000 1.148 122 P CA 1.759 64.967 63.100 0.181 0.000 0.779 122 P CB -0.246 31.570 31.700 0.193 0.000 0.780 123 T N -4.619 110.009 114.554 0.123 0.000 3.081 123 T HA 0.093 4.443 4.350 0.000 0.000 0.255 123 T C 0.619 175.414 174.700 0.159 0.000 1.113 123 T CA 0.064 62.241 62.100 0.128 0.000 1.082 123 T CB -0.561 68.381 68.868 0.122 0.000 0.939 123 T HN -0.195 nan 8.240 nan 0.000 0.506 124 L N 3.453 124.784 121.223 0.179 0.000 2.397 124 L HA 0.442 4.782 4.340 0.000 0.000 0.271 124 L C -2.006 174.933 176.870 0.114 0.000 1.148 124 L CA -2.207 52.759 54.840 0.209 0.000 0.825 124 L CB 0.451 42.659 42.059 0.249 0.000 1.117 124 L HN 0.091 nan 8.230 nan 0.000 0.456 125 P HA 0.125 nan 4.420 nan 0.000 0.275 125 P C -0.999 176.279 177.300 -0.037 0.000 1.227 125 P CA -0.581 62.454 63.100 -0.108 0.000 0.781 125 P CB 0.586 32.054 31.700 -0.386 0.000 0.906 126 D N 1.354 121.750 120.400 -0.006 0.000 2.423 126 D HA 0.244 4.884 4.640 0.000 0.000 0.238 126 D C 1.433 177.728 176.300 -0.008 0.000 1.142 126 D CA 1.216 55.223 54.000 0.012 0.000 0.884 126 D CB -0.218 40.583 40.800 0.001 0.000 1.199 126 D HN 0.641 nan 8.370 nan 0.000 0.438 127 G N 1.312 110.106 108.800 -0.010 0.000 2.390 127 G HA2 -0.347 3.613 3.960 0.000 0.000 0.299 127 G HA3 -0.347 3.613 3.960 0.000 0.000 0.299 127 G C 0.659 175.529 174.900 -0.049 0.000 1.002 127 G CA 1.040 46.117 45.100 -0.039 0.000 0.979 127 G HN 0.708 nan 8.290 nan 0.000 0.513 128 H N -1.408 117.498 119.070 -0.273 0.000 2.750 128 H HA 0.466 5.022 4.556 0.000 0.000 0.263 128 H C 0.454 175.304 175.328 -0.797 0.000 0.964 128 H CA -0.047 55.650 56.048 -0.586 0.000 1.205 128 H CB 0.289 29.511 29.762 -0.900 0.000 1.454 128 H HN 0.331 nan 8.280 nan 0.000 0.503 129 F N 0.348 120.224 119.950 -0.122 0.000 2.469 129 F HA 0.242 4.769 4.527 0.000 0.000 0.332 129 F C 1.037 176.784 175.800 -0.089 0.000 1.103 129 F CA -0.876 57.036 58.000 -0.146 0.000 0.979 129 F CB 1.644 40.578 39.000 -0.111 0.000 1.137 129 F HN 0.044 nan 8.300 nan 0.000 0.463 130 D N 1.670 122.114 120.400 0.072 0.000 2.249 130 D HA 0.108 4.748 4.640 0.000 0.000 0.205 130 D C 0.787 177.131 176.300 0.073 0.000 0.962 130 D CA 0.721 54.745 54.000 0.039 0.000 0.860 130 D CB 0.566 41.367 40.800 0.001 0.000 0.955 130 D HN 0.651 nan 8.370 nan 0.000 0.505 131 G N 0.314 109.182 108.800 0.114 0.000 2.706 131 G HA2 0.589 4.549 3.960 0.000 0.000 0.297 131 G HA3 0.589 4.549 3.960 0.000 0.000 0.297 131 G C -1.353 173.606 174.900 0.097 0.000 1.403 131 G CA -0.544 44.610 45.100 0.090 0.000 0.954 131 G HN -0.029 nan 8.290 nan 0.000 0.500 132 I N 1.084 121.707 120.570 0.087 0.000 2.533 132 I HA 0.437 4.607 4.170 0.000 0.000 0.290 132 I C -0.898 175.273 176.117 0.091 0.000 1.056 132 I CA -0.756 60.594 61.300 0.084 0.000 1.057 132 I CB 2.532 40.621 38.000 0.149 0.000 1.240 132 I HN 0.254 nan 8.210 nan 0.000 0.423 133 L N 6.820 128.080 121.223 0.062 0.000 2.318 133 L HA 0.441 4.781 4.340 0.000 0.000 0.277 133 L C -1.550 175.324 176.870 0.007 0.000 1.008 133 L CA -0.667 54.198 54.840 0.042 0.000 0.846 133 L CB 1.134 43.198 42.059 0.008 0.000 1.220 133 L HN 0.550 nan 8.230 nan 0.000 0.423 134 Y N 4.674 124.914 120.300 -0.100 0.000 2.385 134 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 134 Y C -0.789 175.022 175.900 -0.148 0.000 0.965 134 Y CA -0.270 57.675 58.100 -0.257 0.000 1.180 134 Y CB 1.000 39.224 38.460 -0.393 0.000 1.139 134 Y HN 0.556 nan 8.280 nan 0.000 0.502 135 D N 4.608 124.693 120.400 -0.525 0.000 2.472 135 D HA 0.148 4.788 4.640 0.000 0.000 0.248 135 D C -0.231 175.820 176.300 -0.416 0.000 1.271 135 D CA -0.069 53.709 54.000 -0.369 0.000 0.888 135 D CB 0.493 41.165 40.800 -0.214 0.000 1.337 135 D HN 0.647 nan 8.370 nan 0.000 0.526 136 T N -0.895 113.330 114.554 -0.547 0.000 3.160 136 T HA 0.528 4.878 4.350 0.000 0.000 0.251 136 T C -0.474 174.148 174.700 -0.129 0.000 1.088 136 T CA -0.284 61.623 62.100 -0.322 0.000 1.119 136 T CB 0.562 69.217 68.868 -0.354 0.000 2.590 136 T HN 0.162 nan 8.240 nan 0.000 0.482 137 Y N 0.860 120.910 120.300 -0.416 0.000 2.519 137 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 137 Y C -2.867 172.549 175.900 -0.807 0.000 1.089 137 Y CA -2.402 55.412 58.100 -0.477 0.000 1.025 137 Y CB 1.882 40.131 38.460 -0.352 0.000 1.318 137 Y HN 0.442 nan 8.280 nan 0.000 0.452 138 P HA 0.191 nan 4.420 nan 0.000 0.268 138 P C 0.127 177.142 177.300 -0.476 0.000 1.204 138 P CA 0.366 62.930 63.100 -0.894 0.000 0.768 138 P CB 0.777 32.083 31.700 -0.657 0.000 0.842 139 L N 0.934 121.908 121.223 -0.415 0.000 2.640 139 L HA 0.175 4.516 4.340 0.000 0.000 0.230 139 L C 0.645 177.444 176.870 -0.119 0.000 1.123 139 L CA 0.246 54.956 54.840 -0.216 0.000 0.900 139 L CB -0.011 41.884 42.059 -0.273 0.000 1.146 139 L HN 0.461 nan 8.230 nan 0.000 0.484 140 S N -2.954 112.504 115.700 -0.404 0.000 2.550 140 S HA 0.198 4.668 4.470 0.000 0.000 0.270 140 S C 0.504 174.698 174.600 -0.678 0.000 1.145 140 S CA -0.731 57.248 58.200 -0.369 0.000 0.852 140 S CB 2.097 65.217 63.200 -0.134 0.000 1.119 140 S HN 0.031 nan 8.310 nan 0.000 0.465 141 E N 1.484 121.408 120.200 -0.461 0.000 2.097 141 E HA -0.217 4.133 4.350 0.000 0.000 0.196 141 E C 1.528 178.025 176.600 -0.172 0.000 1.000 141 E CA 2.014 58.222 56.400 -0.321 0.000 0.804 141 E CB -0.099 29.567 29.700 -0.056 0.000 0.740 141 E HN 0.854 nan 8.360 nan 0.000 0.454 142 E N -0.130 120.013 120.200 -0.095 0.000 2.427 142 E HA -0.079 4.271 4.350 0.000 0.000 0.196 142 E C 1.418 178.033 176.600 0.026 0.000 1.028 142 E CA 1.261 57.655 56.400 -0.010 0.000 0.864 142 E CB -0.287 29.418 29.700 0.009 0.000 0.813 142 E HN 0.213 nan 8.360 nan 0.000 0.514 143 T N -3.363 111.175 114.554 -0.027 0.000 3.134 143 T HA 0.038 4.388 4.350 0.000 0.000 0.260 143 T C 1.116 175.835 174.700 0.032 0.000 1.027 143 T CA -0.628 61.488 62.100 0.028 0.000 0.913 143 T CB -0.706 68.182 68.868 0.033 0.000 1.046 143 T HN 0.321 nan 8.240 nan 0.000 0.553 144 W N 2.563 123.707 121.300 -0.261 0.000 2.302 144 W HA -0.254 4.406 4.660 0.000 0.000 0.320 144 W C 1.078 177.441 176.519 -0.259 0.000 1.241 144 W CA 1.514 58.649 57.345 -0.350 0.000 1.264 144 W CB -0.326 28.866 29.460 -0.446 0.000 1.154 144 W HN 0.466 nan 8.180 nan 0.000 0.483 145 H N -1.178 117.985 119.070 0.154 0.000 2.575 145 H HA 0.076 4.632 4.556 0.000 0.000 0.267 145 H C 1.677 176.938 175.328 -0.112 0.000 0.966 145 H CA 1.613 57.684 56.048 0.038 0.000 1.165 145 H CB 0.057 29.952 29.762 0.222 0.000 1.433 145 H HN 0.191 nan 8.280 nan 0.000 0.544 146 T N -2.836 111.710 114.554 -0.013 0.000 3.058 146 T HA -0.048 4.303 4.350 0.000 0.000 0.278 146 T C 1.569 176.147 174.700 -0.204 0.000 0.974 146 T CA -0.027 62.000 62.100 -0.121 0.000 0.893 146 T CB -0.360 68.655 68.868 0.244 0.000 1.138 146 T HN 0.450 nan 8.240 nan 0.000 0.529 147 H N 2.228 121.212 119.070 -0.143 0.000 2.422 147 H HA -0.118 4.438 4.556 0.000 0.000 0.298 147 H C 2.222 177.517 175.328 -0.055 0.000 1.098 147 H CA 1.840 57.890 56.048 0.003 0.000 1.315 147 H CB -0.306 29.480 29.762 0.039 0.000 1.382 147 H HN 0.448 nan 8.280 nan 0.000 0.523 148 Q N 0.574 119.815 119.800 -0.932 0.000 2.167 148 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 148 Q C 1.504 177.106 176.000 -0.664 0.000 0.970 148 Q CA 1.219 56.424 55.803 -0.997 0.000 0.855 148 Q CB -0.627 27.529 28.738 -0.969 0.000 0.911 148 Q HN 0.518 nan 8.270 nan 0.000 0.438 149 F N 2.501 122.250 119.950 -0.335 0.000 2.186 149 F HA -0.063 4.465 4.527 0.000 0.000 0.299 149 F C 2.104 177.809 175.800 -0.160 0.000 1.090 149 F CA 0.666 58.527 58.000 -0.231 0.000 1.307 149 F CB -0.938 37.984 39.000 -0.130 0.000 1.019 149 F HN 0.143 nan 8.300 nan 0.000 0.489 150 N N -0.007 118.762 118.700 0.115 0.000 2.120 150 N HA -0.220 4.520 4.740 0.000 0.000 0.188 150 N C 1.953 177.508 175.510 0.076 0.000 1.024 150 N CA 1.352 54.516 53.050 0.190 0.000 0.852 150 N CB -0.968 37.762 38.487 0.404 0.000 1.003 150 N HN 0.299 nan 8.380 nan 0.000 0.424 151 F N 1.820 121.511 119.950 -0.433 0.000 2.113 151 F HA 0.011 4.539 4.527 0.000 0.000 0.297 151 F C 2.181 177.727 175.800 -0.424 0.000 1.103 151 F CA 0.919 58.411 58.000 -0.847 0.000 1.248 151 F CB -0.308 37.634 39.000 -1.762 0.000 0.999 151 F HN -0.118 nan 8.300 nan 0.000 0.475 152 I N 0.516 120.852 120.570 -0.390 0.000 2.179 152 I HA -0.325 3.845 4.170 0.000 0.000 0.242 152 I C 2.361 178.386 176.117 -0.153 0.000 1.088 152 I CA 1.619 62.771 61.300 -0.247 0.000 1.357 152 I CB -0.536 37.375 38.000 -0.148 0.000 1.051 152 I HN 0.108 nan 8.210 nan 0.000 0.409 153 K N 0.498 120.817 120.400 -0.136 0.000 2.025 153 K HA -0.098 4.223 4.320 0.000 0.000 0.207 153 K C 1.798 178.279 176.600 -0.198 0.000 1.049 153 K CA 1.343 57.552 56.287 -0.129 0.000 0.933 153 K CB -0.195 32.247 32.500 -0.097 0.000 0.714 153 K HN 0.318 nan 8.250 nan 0.000 0.438 154 N N -0.275 118.249 118.700 -0.294 0.000 2.416 154 N HA -0.052 4.688 4.740 0.000 0.000 0.177 154 N C 1.230 176.280 175.510 -0.767 0.000 1.036 154 N CA 0.979 53.734 53.050 -0.491 0.000 0.901 154 N CB 0.277 38.452 38.487 -0.521 0.000 0.976 154 N HN 0.375 nan 8.380 nan 0.000 0.444 155 H N -0.891 117.965 119.070 -0.356 0.000 2.312 155 H HA 0.322 4.878 4.556 0.000 0.000 0.215 155 H C 1.729 176.798 175.328 -0.432 0.000 0.870 155 H CA 0.404 56.196 56.048 -0.426 0.000 0.982 155 H CB -0.150 29.237 29.762 -0.625 0.000 1.330 155 H HN 0.049 nan 8.280 nan 0.000 0.399 156 A N 1.639 124.148 122.820 -0.519 0.000 1.892 156 A HA -0.227 4.094 4.320 0.000 0.000 0.218 156 A C 2.151 179.812 177.584 0.129 0.000 1.188 156 A CA 1.916 53.868 52.037 -0.140 0.000 0.631 156 A CB -1.053 17.947 19.000 0.000 0.000 0.822 156 A HN 0.268 nan 8.150 nan 0.000 0.447 157 F N 1.338 121.278 119.950 -0.018 0.000 2.075 157 F HA -0.211 4.317 4.527 0.000 0.000 0.297 157 F C 2.613 178.352 175.800 -0.103 0.000 1.113 157 F CA 2.179 60.085 58.000 -0.157 0.000 1.218 157 F CB -0.260 38.503 39.000 -0.394 0.000 0.984 157 F HN 0.360 nan 8.300 nan 0.000 0.472 158 R N 0.176 120.669 120.500 -0.011 0.000 2.115 158 R HA -0.094 4.246 4.340 0.000 0.000 0.230 158 R C 1.984 178.265 176.300 -0.032 0.000 1.111 158 R CA 1.890 57.963 56.100 -0.044 0.000 0.976 158 R CB -1.077 29.241 30.300 0.030 0.000 0.870 158 R HN 0.373 nan 8.270 nan 0.000 0.445 159 L N 1.084 122.327 121.223 0.034 0.000 2.156 159 L HA 0.087 4.427 4.340 0.000 0.000 0.208 159 L C 1.070 178.041 176.870 0.169 0.000 1.095 159 L CA 0.293 55.227 54.840 0.156 0.000 0.770 159 L CB -0.230 41.950 42.059 0.201 0.000 0.914 159 L HN 0.117 nan 8.230 nan 0.000 0.439 160 L N 0.547 121.806 121.223 0.060 0.000 2.426 160 L HA 0.074 4.414 4.340 0.000 0.000 0.271 160 L C 0.553 177.396 176.870 -0.047 0.000 1.169 160 L CA 0.075 54.944 54.840 0.047 0.000 0.836 160 L CB 0.499 42.591 42.059 0.054 0.000 1.112 160 L HN 0.052 nan 8.230 nan 0.000 0.465 161 K N 2.892 123.275 120.400 -0.028 0.000 2.168 161 K HA 0.245 4.565 4.320 0.000 0.000 0.258 161 K C -2.268 174.291 176.600 -0.068 0.000 1.010 161 K CA -1.568 54.682 56.287 -0.063 0.000 0.929 161 K CB 0.311 32.775 32.500 -0.059 0.000 0.998 161 K HN 0.268 nan 8.250 nan 0.000 0.479 162 P HA -0.031 nan 4.420 nan 0.000 0.264 162 P C 0.375 177.662 177.300 -0.021 0.000 1.193 162 P CA 0.687 63.752 63.100 -0.059 0.000 0.763 162 P CB 0.522 32.192 31.700 -0.050 0.000 0.810 163 G N 1.927 110.730 108.800 0.005 0.000 2.176 163 G HA2 -0.179 3.781 3.960 0.000 0.000 0.253 163 G HA3 -0.179 3.781 3.960 0.000 0.000 0.253 163 G C 0.637 175.558 174.900 0.034 0.000 0.979 163 G CA -0.165 44.950 45.100 0.024 0.000 0.641 163 G HN 0.891 nan 8.290 nan 0.000 0.530 164 G N -0.859 107.962 108.800 0.036 0.000 2.544 164 G HA2 0.550 4.511 3.960 0.000 0.000 0.242 164 G HA3 0.550 4.511 3.960 0.000 0.000 0.242 164 G C 0.012 174.961 174.900 0.082 0.000 1.247 164 G CA 0.530 45.662 45.100 0.054 0.000 0.840 164 G HN 1.318 nan 8.290 nan 0.000 0.578 165 V N 3.276 123.232 119.914 0.070 0.000 2.459 165 V HA 0.662 4.782 4.120 0.000 0.000 0.295 165 V C -0.541 175.593 176.094 0.065 0.000 1.029 165 V CA -1.008 61.327 62.300 0.058 0.000 0.874 165 V CB 1.365 33.209 31.823 0.034 0.000 0.985 165 V HN 0.734 nan 8.190 nan 0.000 0.438 166 L N 6.323 127.570 121.223 0.041 0.000 2.317 166 L HA 0.837 5.177 4.340 0.000 0.000 0.281 166 L C -0.146 176.780 176.870 0.093 0.000 1.024 166 L CA 0.721 55.602 54.840 0.069 0.000 0.810 166 L CB 1.952 44.019 42.059 0.012 0.000 1.240 166 L HN 0.807 nan 8.230 nan 0.000 0.427 167 T N 3.862 118.501 114.554 0.141 0.000 2.906 167 T HA 0.774 5.124 4.350 0.000 0.000 0.295 167 T C -1.468 173.386 174.700 0.257 0.000 1.061 167 T CA -0.149 62.032 62.100 0.136 0.000 1.000 167 T CB 0.856 69.739 68.868 0.024 0.000 1.103 167 T HN 0.697 nan 8.240 nan 0.000 0.486 168 Y N 0.061 120.424 120.300 0.104 0.000 2.713 168 Y HA 0.698 5.248 4.550 0.000 0.000 0.335 168 Y C -1.116 174.854 175.900 0.117 0.000 1.222 168 Y CA -1.553 56.610 58.100 0.105 0.000 1.061 168 Y CB 0.345 38.890 38.460 0.141 0.000 1.314 168 Y HN 0.939 nan 8.280 nan 0.000 0.453 169 C N 1.106 120.395 119.300 -0.018 0.000 3.288 169 C HA 0.796 5.256 4.460 0.000 0.000 0.318 169 C C -1.712 172.969 174.990 -0.515 0.000 1.356 169 C CA -0.705 58.065 59.018 -0.413 0.000 1.359 169 C CB 1.789 29.450 27.740 -0.132 0.000 1.688 169 C HN 1.071 nan 8.230 nan 0.000 0.467 170 N N 1.328 119.321 118.700 -1.178 0.000 2.685 170 N HA 0.319 5.059 4.740 0.000 0.000 0.252 170 N C 0.166 175.149 175.510 -0.878 0.000 1.261 170 N CA -0.520 52.014 53.050 -0.859 0.000 0.768 170 N CB 0.597 38.619 38.487 -0.775 0.000 1.304 170 N HN 0.871 nan 8.380 nan 0.000 0.536 171 L N 0.496 121.496 121.223 -0.371 0.000 2.141 171 L HA -0.091 4.249 4.340 0.000 0.000 0.209 171 L C 2.255 179.223 176.870 0.164 0.000 1.094 171 L CA 1.705 56.572 54.840 0.045 0.000 0.763 171 L CB -0.558 41.603 42.059 0.171 0.000 0.908 171 L HN 0.548 nan 8.230 nan 0.000 0.437 172 T N -3.921 110.521 114.554 -0.186 0.000 2.746 172 T HA -0.214 4.137 4.350 0.000 0.000 0.267 172 T C 2.087 176.521 174.700 -0.444 0.000 1.039 172 T CA 1.607 63.450 62.100 -0.429 0.000 1.142 172 T CB -0.362 67.759 68.868 -1.245 0.000 0.866 172 T HN 0.229 nan 8.240 nan 0.000 0.444 173 S N -0.378 115.009 115.700 -0.521 0.000 2.345 173 S HA -0.054 4.416 4.470 0.000 0.000 0.219 173 S C 1.804 176.635 174.600 0.385 0.000 1.031 173 S CA 1.065 59.219 58.200 -0.076 0.000 0.984 173 S CB -0.699 62.478 63.200 -0.038 0.000 0.874 173 S HN 0.702 nan 8.310 nan 0.000 0.451 174 W N 1.792 123.182 121.300 0.152 0.000 2.402 174 W HA 0.239 4.900 4.660 0.000 0.000 0.286 174 W C 2.665 179.233 176.519 0.083 0.000 1.221 174 W CA 0.252 57.694 57.345 0.162 0.000 1.257 174 W CB -1.728 27.863 29.460 0.217 0.000 1.120 174 W HN 0.491 nan 8.180 nan 0.000 0.551 175 G N 0.277 109.281 108.800 0.341 0.000 2.440 175 G HA2 -0.315 3.646 3.960 0.000 0.000 0.218 175 G HA3 -0.315 3.646 3.960 0.000 0.000 0.218 175 G C 1.438 176.394 174.900 0.093 0.000 1.154 175 G CA 1.459 46.559 45.100 0.000 0.000 0.767 175 G HN 0.295 nan 8.290 nan 0.000 0.552 176 E N 0.344 120.716 120.200 0.286 0.000 2.047 176 E HA 0.003 4.353 4.350 0.000 0.000 0.191 176 E C 2.505 179.262 176.600 0.262 0.000 0.987 176 E CA 0.663 57.263 56.400 0.332 0.000 0.799 176 E CB -0.428 29.610 29.700 0.563 0.000 0.752 176 E HN 0.407 nan 8.360 nan 0.000 0.449 177 L N -0.199 121.202 121.223 0.298 0.000 2.201 177 L HA -0.106 4.234 4.340 0.000 0.000 0.212 177 L C 1.966 178.943 176.870 0.179 0.000 1.105 177 L CA 0.544 55.543 54.840 0.264 0.000 0.775 177 L CB -0.248 41.992 42.059 0.302 0.000 0.913 177 L HN 0.266 nan 8.230 nan 0.000 0.440 178 M N -1.005 118.615 119.600 0.034 0.000 2.541 178 M HA -0.041 4.439 4.480 0.000 0.000 0.252 178 M C 1.897 178.197 176.300 0.000 0.000 1.125 178 M CA 1.108 56.330 55.300 -0.131 0.000 1.091 178 M CB -0.525 31.817 32.600 -0.431 0.000 1.420 178 M HN 0.097 nan 8.290 nan 0.000 0.486 179 K N -0.168 120.261 120.400 0.048 0.000 2.076 179 K HA -0.032 4.288 4.320 0.000 0.000 0.204 179 K C 2.015 178.648 176.600 0.054 0.000 1.051 179 K CA 1.641 57.967 56.287 0.065 0.000 0.949 179 K CB 0.295 32.842 32.500 0.079 0.000 0.726 179 K HN 0.379 nan 8.250 nan 0.000 0.443 180 S N -0.518 115.207 115.700 0.042 0.000 3.313 180 S HA 0.130 4.600 4.470 0.000 0.000 0.247 180 S C 1.581 176.146 174.600 -0.058 0.000 1.058 180 S CA -0.502 57.701 58.200 0.005 0.000 0.794 180 S CB 0.016 63.222 63.200 0.010 0.000 0.842 180 S HN -0.076 nan 8.310 nan 0.000 0.526 181 K N 0.814 121.154 120.400 -0.099 0.000 2.097 181 K HA 0.108 4.428 4.320 0.000 0.000 0.206 181 K C -0.328 175.903 176.600 -0.615 0.000 1.049 181 K CA 1.136 57.213 56.287 -0.349 0.000 0.933 181 K CB -0.243 32.040 32.500 -0.362 0.000 0.717 181 K HN 0.535 nan 8.250 nan 0.000 0.442 182 Y N -1.017 119.248 120.300 -0.059 0.000 2.512 182 Y HA 0.096 4.646 4.550 0.000 0.000 0.348 182 Y C 0.953 176.789 175.900 -0.106 0.000 0.990 182 Y CA -0.778 57.266 58.100 -0.093 0.000 1.033 182 Y CB 2.142 40.514 38.460 -0.148 0.000 1.259 182 Y HN -0.074 nan 8.280 nan 0.000 0.461 183 S N -1.358 114.402 115.700 0.101 0.000 2.578 183 S HA 0.153 4.623 4.470 0.000 0.000 0.228 183 S C -0.423 174.271 174.600 0.157 0.000 1.022 183 S CA -0.163 58.121 58.200 0.140 0.000 0.967 183 S CB 0.443 63.725 63.200 0.138 0.000 0.914 183 S HN 0.656 nan 8.310 nan 0.000 0.515 184 D N 1.042 121.480 120.400 0.063 0.000 2.481 184 D HA 0.340 4.981 4.640 0.000 0.000 0.246 184 D C 0.550 176.781 176.300 -0.115 0.000 1.109 184 D CA -0.455 53.572 54.000 0.044 0.000 0.845 184 D CB 1.640 42.479 40.800 0.064 0.000 1.160 184 D HN 0.176 nan 8.370 nan 0.000 0.534 185 I N 3.072 123.541 120.570 -0.168 0.000 2.394 185 I HA -0.237 3.933 4.170 0.000 0.000 0.251 185 I C 2.191 178.182 176.117 -0.211 0.000 1.136 185 I CA 1.471 62.605 61.300 -0.278 0.000 1.425 185 I CB 0.301 38.193 38.000 -0.180 0.000 1.079 185 I HN 0.499 nan 8.210 nan 0.000 0.425 186 T N -0.993 113.491 114.554 -0.117 0.000 2.904 186 T HA -0.085 4.266 4.350 0.000 0.000 0.267 186 T C 1.906 176.559 174.700 -0.078 0.000 1.059 186 T CA 0.708 62.754 62.100 -0.090 0.000 1.137 186 T CB -0.357 68.477 68.868 -0.058 0.000 0.879 186 T HN 0.159 nan 8.240 nan 0.000 0.467 187 I N 1.255 121.766 120.570 -0.099 0.000 2.202 187 I HA -0.067 4.103 4.170 0.000 0.000 0.242 187 I C 2.685 178.592 176.117 -0.350 0.000 1.091 187 I CA 1.220 62.459 61.300 -0.102 0.000 1.368 187 I CB -1.134 36.883 38.000 0.029 0.000 1.058 187 I HN 0.314 nan 8.210 nan 0.000 0.410 188 M N 0.610 119.812 119.600 -0.664 0.000 2.082 188 M HA -0.304 4.177 4.480 0.000 0.000 0.258 188 M C 2.483 178.391 176.300 -0.654 0.000 1.069 188 M CA 2.111 56.678 55.300 -1.221 0.000 1.102 188 M CB -0.959 31.097 32.600 -0.907 0.000 1.336 188 M HN 0.136 nan 8.290 nan 0.000 0.404 189 F N 1.132 120.754 119.950 -0.546 0.000 2.102 189 F HA -0.235 4.292 4.527 0.000 0.000 0.298 189 F C 2.284 177.938 175.800 -0.243 0.000 1.105 189 F CA 2.314 60.065 58.000 -0.415 0.000 1.239 189 F CB -0.391 38.372 39.000 -0.395 0.000 0.991 189 F HN 0.265 nan 8.300 nan 0.000 0.474 190 E N 0.490 120.655 120.200 -0.058 0.000 2.085 190 E HA -0.216 4.134 4.350 0.000 0.000 0.194 190 E C 2.052 178.574 176.600 -0.131 0.000 0.994 190 E CA 2.022 58.388 56.400 -0.056 0.000 0.801 190 E CB -0.239 29.456 29.700 -0.010 0.000 0.743 190 E HN 0.563 nan 8.360 nan 0.000 0.453 191 E N -1.208 118.896 120.200 -0.160 0.000 2.112 191 E HA -0.076 4.274 4.350 0.000 0.000 0.190 191 E C 1.934 178.463 176.600 -0.118 0.000 0.979 191 E CA 1.540 57.882 56.400 -0.097 0.000 0.814 191 E CB 0.042 29.751 29.700 0.016 0.000 0.762 191 E HN 0.440 nan 8.360 nan 0.000 0.460 192 T N -1.921 112.519 114.554 -0.191 0.000 3.015 192 T HA 0.072 4.422 4.350 0.000 0.000 0.250 192 T C 1.684 176.332 174.700 -0.087 0.000 1.057 192 T CA 0.054 62.096 62.100 -0.097 0.000 1.066 192 T CB 0.398 69.240 68.868 -0.043 0.000 0.959 192 T HN -0.107 nan 8.240 nan 0.000 0.488 193 Q N 0.520 120.138 119.800 -0.304 0.000 2.511 193 Q HA 0.315 4.655 4.340 0.000 0.000 0.236 193 Q C 2.568 178.345 176.000 -0.371 0.000 0.893 193 Q CA 0.560 56.169 55.803 -0.323 0.000 0.947 193 Q CB -0.435 27.760 28.738 -0.904 0.000 1.110 193 Q HN 0.407 nan 8.270 nan 0.000 0.591 194 V N 2.709 122.390 119.914 -0.387 0.000 2.282 194 V HA -0.208 3.912 4.120 0.000 0.000 0.249 194 V C -0.690 175.310 176.094 -0.157 0.000 1.057 194 V CA 2.297 64.487 62.300 -0.182 0.000 1.032 194 V CB -1.692 30.084 31.823 -0.079 0.000 0.645 194 V HN 0.200 nan 8.190 nan 0.000 0.447 195 P HA -0.141 nan 4.420 nan 0.000 0.215 195 P C 1.660 178.814 177.300 -0.244 0.000 1.153 195 P CA 1.988 64.979 63.100 -0.183 0.000 0.853 195 P CB -0.152 31.444 31.700 -0.173 0.000 0.788 196 A N -0.780 121.789 122.820 -0.419 0.000 1.930 196 A HA -0.130 4.190 4.320 0.000 0.000 0.217 196 A C 2.158 179.587 177.584 -0.259 0.000 1.175 196 A CA 1.289 53.012 52.037 -0.523 0.000 0.627 196 A CB -1.600 16.621 19.000 -1.298 0.000 0.815 196 A HN 0.114 nan 8.150 nan 0.000 0.443 197 L N -0.615 120.521 121.223 -0.145 0.000 2.093 197 L HA -0.144 4.196 4.340 0.000 0.000 0.208 197 L C 2.471 179.409 176.870 0.112 0.000 1.085 197 L CA 0.858 55.732 54.840 0.058 0.000 0.755 197 L CB -0.559 41.547 42.059 0.078 0.000 0.904 197 L HN 0.351 nan 8.230 nan 0.000 0.435 198 L N -0.450 120.775 121.223 0.004 0.000 2.046 198 L HA -0.207 4.133 4.340 0.000 0.000 0.208 198 L C 2.572 179.385 176.870 -0.095 0.000 1.077 198 L CA 1.277 56.105 54.840 -0.018 0.000 0.747 198 L CB -0.503 41.533 42.059 -0.039 0.000 0.896 198 L HN 0.310 nan 8.230 nan 0.000 0.432 199 E N 0.347 120.471 120.200 -0.125 0.000 2.110 199 E HA -0.229 4.121 4.350 0.000 0.000 0.193 199 E C 2.181 178.660 176.600 -0.202 0.000 0.988 199 E CA 1.090 57.395 56.400 -0.158 0.000 0.804 199 E CB 0.005 29.607 29.700 -0.164 0.000 0.745 199 E HN 0.472 nan 8.360 nan 0.000 0.458 200 A N -0.380 122.338 122.820 -0.170 0.000 2.121 200 A HA 0.041 4.361 4.320 0.000 0.000 0.218 200 A C 1.812 179.018 177.584 -0.630 0.000 1.154 200 A CA 1.447 53.350 52.037 -0.223 0.000 0.679 200 A CB -0.272 18.752 19.000 0.040 0.000 0.795 200 A HN 0.479 nan 8.150 nan 0.000 0.458 201 G N -3.053 105.363 108.800 -0.640 0.000 2.205 201 G HA2 -0.136 3.824 3.960 0.000 0.000 0.180 201 G HA3 -0.136 3.824 3.960 0.000 0.000 0.180 201 G C -0.027 174.450 174.900 -0.705 0.000 1.004 201 G CA -0.180 44.280 45.100 -1.066 0.000 0.670 201 G HN 0.272 nan 8.290 nan 0.000 0.496 202 F N 1.934 121.814 119.950 -0.117 0.000 2.389 202 F HA 0.655 5.182 4.527 0.000 0.000 0.337 202 F C 1.363 177.178 175.800 0.026 0.000 1.112 202 F CA -0.324 57.721 58.000 0.075 0.000 1.192 202 F CB 0.702 39.772 39.000 0.116 0.000 1.185 202 F HN -0.099 nan 8.300 nan 0.000 0.552 203 R N 1.148 121.791 120.500 0.238 0.000 2.428 203 R HA 0.302 4.642 4.340 0.000 0.000 0.294 203 R C 1.058 177.438 176.300 0.132 0.000 1.000 203 R CA -0.934 55.245 56.100 0.131 0.000 0.960 203 R CB 1.187 31.547 30.300 0.099 0.000 1.076 203 R HN 0.494 nan 8.270 nan 0.000 0.475 204 R N 2.297 122.848 120.500 0.085 0.000 2.117 204 R HA -0.184 4.156 4.340 0.000 0.000 0.243 204 R C 1.706 178.050 176.300 0.073 0.000 1.143 204 R CA 2.102 58.247 56.100 0.075 0.000 0.968 204 R CB -0.137 30.191 30.300 0.047 0.000 0.863 204 R HN 0.723 nan 8.270 nan 0.000 0.444 205 E N -0.685 119.554 120.200 0.065 0.000 2.409 205 E HA -0.151 4.199 4.350 0.000 0.000 0.198 205 E C 0.187 176.827 176.600 0.065 0.000 1.024 205 E CA 0.950 57.383 56.400 0.055 0.000 0.861 205 E CB -0.237 29.491 29.700 0.045 0.000 0.788 205 E HN 0.311 nan 8.360 nan 0.000 0.521 206 N N 0.522 119.278 118.700 0.093 0.000 2.230 206 N HA 0.242 4.982 4.740 0.000 0.000 0.202 206 N C -0.282 175.285 175.510 0.096 0.000 1.119 206 N CA 0.062 53.176 53.050 0.107 0.000 0.851 206 N CB 0.742 39.326 38.487 0.162 0.000 0.990 206 N HN 0.226 nan 8.380 nan 0.000 0.497 207 I N 1.094 121.715 120.570 0.086 0.000 2.362 207 I HA 0.348 4.518 4.170 0.000 0.000 0.289 207 I C -0.079 176.063 176.117 0.043 0.000 0.994 207 I CA -0.549 60.798 61.300 0.079 0.000 1.158 207 I CB 1.207 39.289 38.000 0.137 0.000 1.315 207 I HN -0.290 nan 8.210 nan 0.000 0.451 208 R N 2.839 123.336 120.500 -0.004 0.000 2.888 208 R HA 0.793 5.134 4.340 0.000 0.000 0.264 208 R C -0.853 175.358 176.300 -0.148 0.000 1.045 208 R CA -0.813 55.256 56.100 -0.052 0.000 0.962 208 R CB 2.243 32.521 30.300 -0.037 0.000 1.210 208 R HN 0.679 nan 8.270 nan 0.000 0.479 209 T N -2.312 112.128 114.554 -0.190 0.000 2.909 209 T HA 0.530 4.880 4.350 0.000 0.000 0.299 209 T C -0.834 173.763 174.700 -0.171 0.000 1.073 209 T CA -1.055 60.869 62.100 -0.293 0.000 0.999 209 T CB 1.834 70.387 68.868 -0.525 0.000 1.098 209 T HN 0.446 nan 8.240 nan 0.000 0.477 210 E N 1.379 121.494 120.200 -0.141 0.000 2.176 210 E HA 0.582 4.932 4.350 0.000 0.000 0.267 210 E C -0.912 175.659 176.600 -0.047 0.000 0.893 210 E CA -0.940 55.420 56.400 -0.066 0.000 0.761 210 E CB 2.268 31.951 29.700 -0.028 0.000 1.133 210 E HN 0.468 nan 8.360 nan 0.000 0.409 211 V N 4.550 124.447 119.914 -0.028 0.000 2.532 211 V HA 0.498 4.618 4.120 0.000 0.000 0.295 211 V C 0.010 176.122 176.094 0.031 0.000 1.041 211 V CA -0.526 61.774 62.300 0.000 0.000 0.926 211 V CB 1.228 33.052 31.823 0.002 0.000 0.992 211 V HN 0.679 nan 8.190 nan 0.000 0.457 212 M N 3.241 122.873 119.600 0.052 0.000 2.501 212 M HA 0.927 5.407 4.480 0.000 0.000 0.293 212 M C -0.622 175.711 176.300 0.054 0.000 1.192 212 M CA -0.702 54.633 55.300 0.059 0.000 0.886 212 M CB 2.206 34.858 32.600 0.087 0.000 1.710 212 M HN 0.534 nan 8.290 nan 0.000 0.457 213 A N 2.806 125.651 122.820 0.042 0.000 2.362 213 A HA 0.754 5.074 4.320 0.000 0.000 0.276 213 A C -1.002 176.608 177.584 0.044 0.000 1.153 213 A CA -0.434 51.620 52.037 0.029 0.000 0.813 213 A CB 0.357 19.365 19.000 0.012 0.000 1.081 213 A HN 0.937 nan 8.150 nan 0.000 0.507 214 L N 3.454 124.706 121.223 0.047 0.000 2.737 214 L HA 0.393 4.733 4.340 0.000 0.000 0.261 214 L C -1.231 175.672 176.870 0.056 0.000 0.949 214 L CA -0.050 54.837 54.840 0.077 0.000 0.952 214 L CB 1.860 43.996 42.059 0.127 0.000 1.337 214 L HN 0.402 nan 8.230 nan 0.000 0.430 215 V N 7.030 126.949 119.914 0.008 0.000 2.385 215 V HA 0.520 4.640 4.120 0.000 0.000 0.269 215 V C -1.658 174.345 176.094 -0.153 0.000 1.043 215 V CA -1.009 61.254 62.300 -0.063 0.000 0.906 215 V CB 0.878 32.656 31.823 -0.075 0.000 0.995 215 V HN 0.701 nan 8.190 nan 0.000 0.467 216 P HA 0.377 nan 4.420 nan 0.000 0.274 216 P C -2.741 174.184 177.300 -0.625 0.000 1.256 216 P CA -1.726 60.855 63.100 -0.864 0.000 0.795 216 P CB -0.165 30.918 31.700 -1.029 0.000 1.038 217 P HA 0.073 nan 4.420 nan 0.000 0.269 217 P C 0.690 177.816 177.300 -0.290 0.000 1.209 217 P CA 0.006 62.874 63.100 -0.387 0.000 0.776 217 P CB 0.137 31.634 31.700 -0.339 0.000 0.876 218 A N 2.661 125.377 122.820 -0.172 0.000 1.978 218 A HA -0.213 4.107 4.320 0.000 0.000 0.220 218 A C 1.417 178.941 177.584 -0.099 0.000 1.170 218 A CA 2.155 54.120 52.037 -0.120 0.000 0.636 218 A CB -1.331 17.621 19.000 -0.079 0.000 0.810 218 A HN 0.714 nan 8.150 nan 0.000 0.448 219 D N -1.969 118.376 120.400 -0.091 0.000 2.328 219 D HA 0.083 4.723 4.640 0.000 0.000 0.226 219 D C 0.443 176.713 176.300 -0.050 0.000 1.066 219 D CA -0.059 53.911 54.000 -0.049 0.000 0.861 219 D CB -0.859 39.929 40.800 -0.020 0.000 0.912 219 D HN 0.214 nan 8.370 nan 0.000 0.521 220 C N 2.308 121.527 119.300 -0.135 0.000 2.540 220 C HA 0.307 4.768 4.460 0.000 0.000 0.377 220 C C 1.985 176.926 174.990 -0.082 0.000 1.274 220 C CA -0.718 58.202 59.018 -0.162 0.000 1.718 220 C CB -0.829 26.654 27.740 -0.430 0.000 2.391 220 C HN 0.509 nan 8.230 nan 0.000 0.565 221 R N 3.790 124.325 120.500 0.059 0.000 2.115 221 R HA -0.085 4.256 4.340 0.000 0.000 0.226 221 R C 1.336 177.771 176.300 0.224 0.000 1.100 221 R CA 1.990 58.175 56.100 0.142 0.000 0.980 221 R CB -0.505 29.913 30.300 0.197 0.000 0.875 221 R HN 0.868 nan 8.270 nan 0.000 0.445 222 Y N -2.532 117.917 120.300 0.248 0.000 2.500 222 Y HA 0.332 4.882 4.550 0.000 0.000 0.270 222 Y C -0.191 175.933 175.900 0.372 0.000 1.134 222 Y CA -0.999 57.293 58.100 0.319 0.000 1.293 222 Y CB 0.110 38.777 38.460 0.345 0.000 1.063 222 Y HN 0.001 nan 8.280 nan 0.000 0.534 223 Y N 0.098 120.313 120.300 -0.141 0.000 2.401 223 Y HA 0.643 5.193 4.550 0.000 0.000 0.330 223 Y C -0.029 175.815 175.900 -0.094 0.000 1.071 223 Y CA -0.816 57.276 58.100 -0.012 0.000 1.049 223 Y CB 2.189 40.705 38.460 0.093 0.000 1.239 223 Y HN -0.031 nan 8.280 nan 0.000 0.437 224 A N 4.601 127.358 122.820 -0.105 0.000 2.474 224 A HA 0.202 4.522 4.320 0.000 0.000 0.221 224 A C -0.579 176.994 177.584 -0.018 0.000 1.298 224 A CA -0.169 51.834 52.037 -0.056 0.000 1.008 224 A CB 0.082 19.059 19.000 -0.039 0.000 1.217 224 A HN 0.551 nan 8.150 nan 0.000 0.553 225 F N 2.405 122.206 119.950 -0.249 0.000 2.529 225 F HA 0.330 4.858 4.527 0.000 0.000 0.365 225 F C -1.456 174.399 175.800 0.091 0.000 1.102 225 F CA -1.477 56.458 58.000 -0.109 0.000 1.271 225 F CB 1.216 40.095 39.000 -0.201 0.000 1.120 225 F HN 0.023 nan 8.300 nan 0.000 0.579 226 P HA 0.010 nan 4.420 nan 0.000 0.255 226 P C -1.125 176.109 177.300 -0.110 0.000 1.427 226 P CA 0.582 63.542 63.100 -0.232 0.000 0.863 226 P CB 0.193 31.709 31.700 -0.307 0.000 1.444 227 Q N -0.415 119.434 119.800 0.081 0.000 2.416 227 Q HA 0.570 4.911 4.340 0.000 0.000 0.281 227 Q C -0.684 175.509 176.000 0.321 0.000 1.067 227 Q CA -0.882 55.044 55.803 0.204 0.000 0.809 227 Q CB 2.148 31.035 28.738 0.247 0.000 1.418 227 Q HN -0.090 nan 8.270 nan 0.000 0.411 228 M N 1.712 121.370 119.600 0.097 0.000 2.598 228 M HA 0.565 5.045 4.480 0.000 0.000 0.317 228 M C -0.947 175.331 176.300 -0.035 0.000 1.179 228 M CA -0.663 54.559 55.300 -0.130 0.000 0.936 228 M CB 1.514 33.767 32.600 -0.579 0.000 1.713 228 M HN 0.674 nan 8.290 nan 0.000 0.460 229 I N 1.030 121.586 120.570 -0.023 0.000 2.436 229 I HA 0.396 4.566 4.170 0.000 0.000 0.289 229 I C -0.748 175.452 176.117 0.140 0.000 1.010 229 I CA 0.011 61.292 61.300 -0.033 0.000 1.098 229 I CB 1.551 39.400 38.000 -0.252 0.000 1.266 229 I HN 0.628 nan 8.210 nan 0.000 0.434 230 T N 8.840 123.436 114.554 0.070 0.000 2.770 230 T HA 0.439 4.789 4.350 0.000 0.000 0.297 230 T C -2.574 172.034 174.700 -0.154 0.000 0.997 230 T CA -1.172 60.960 62.100 0.055 0.000 0.949 230 T CB 1.012 69.918 68.868 0.063 0.000 0.941 230 T HN 0.348 nan 8.240 nan 0.000 0.457 231 P HA 0.490 nan 4.420 nan 0.000 0.282 231 P C -1.092 176.153 177.300 -0.092 0.000 1.249 231 P CA -0.740 62.208 63.100 -0.253 0.000 0.806 231 P CB 0.738 32.349 31.700 -0.148 0.000 0.984 232 L N 2.799 123.979 121.223 -0.071 0.000 2.427 232 L HA 0.336 4.676 4.340 0.000 0.000 0.264 232 L C -0.615 176.246 176.870 -0.015 0.000 0.989 232 L CA -0.427 54.396 54.840 -0.028 0.000 0.865 232 L CB 1.815 43.855 42.059 -0.031 0.000 1.209 232 L HN 0.051 nan 8.230 nan 0.000 0.430 233 V N 1.643 121.537 119.914 -0.033 0.000 2.313 233 V HA 0.429 4.549 4.120 0.000 0.000 0.278 233 V C 0.252 176.278 176.094 -0.114 0.000 1.017 233 V CA -0.389 61.827 62.300 -0.140 0.000 0.823 233 V CB 1.361 32.984 31.823 -0.333 0.000 1.010 233 V HN 0.667 nan 8.190 nan 0.000 0.443 234 T N 4.977 119.554 114.554 0.038 0.000 2.837 234 T HA 0.302 4.652 4.350 0.000 0.000 0.285 234 T C 0.029 174.930 174.700 0.336 0.000 0.984 234 T CA -0.411 61.773 62.100 0.140 0.000 1.049 234 T CB 1.192 70.118 68.868 0.098 0.000 0.947 234 T HN 0.606 nan 8.240 nan 0.000 0.472 235 K N 1.989 122.589 120.400 0.332 0.000 2.249 235 K HA 0.454 4.774 4.320 0.000 0.000 0.280 235 K C 0.912 177.591 176.600 0.133 0.000 1.033 235 K CA -0.488 55.965 56.287 0.276 0.000 0.946 235 K CB 0.455 32.981 32.500 0.043 0.000 1.005 235 K HN 0.767 nan 8.250 nan 0.000 0.469 236 G N 0.000 108.875 108.800 0.124 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G CA 0.000 45.150 45.100 0.083 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925