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 1l2f_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIGLLEALDQ LEEEKGISKE EVIPILEKAL VSAYRKNFGN SKNVEVVIDR DATA SEQUENCE NTGNIKVYQL LEVVEEVEDP ATQISLEEAK KIDPLAEVGS IVKKELNVKN DATA SEQUENCE FGRIAAQTAK QVLIQRIREL EKEKQFEKYS ELKGTVTTAE VIRVXGEWAD DATA SEQUENCE IRIGKLETRL PKKEWIPGEE IKAGDLVKVY IIDVVKTTKG PKILVSRRVP DATA SEQUENCE EFVIGLXKLE IPEVENGIVE IKAIAREPGV RTKVAVASND PNVDPIGACI DATA SEQUENCE GEGGSRIAAI LKELKGEKLD VLKWSDDPKQ LIANALAPAT VIEVEILDKE DATA SEQUENCE NKAARVLVPP TQLSLAIGKG GQNARLAAKL TGWKIDIKPI XNL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.502 175.510 -0.014 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 I N 1.374 121.938 120.570 -0.011 0.000 2.421 3 I HA -0.317 3.854 4.170 0.000 0.000 0.218 3 I C 1.649 177.760 176.117 -0.011 0.000 0.949 3 I CA 2.183 63.475 61.300 -0.012 0.000 1.269 3 I CB -1.004 36.995 38.000 -0.002 0.000 0.974 3 I HN 0.977 nan 8.210 nan 0.000 0.373 4 G N 0.659 109.456 108.800 -0.005 0.000 2.337 4 G HA2 -0.295 3.666 3.960 0.000 0.000 0.290 4 G HA3 -0.295 3.666 3.960 0.000 0.000 0.290 4 G C 0.910 175.807 174.900 -0.004 0.000 1.003 4 G CA 0.742 45.840 45.100 -0.004 0.000 0.825 4 G HN 0.480 nan 8.290 nan 0.000 0.509 5 L N -0.537 120.684 121.223 -0.004 0.000 2.005 5 L HA 0.088 4.428 4.340 0.000 0.000 0.207 5 L C 2.696 179.568 176.870 0.002 0.000 1.072 5 L CA 2.378 57.217 54.840 -0.002 0.000 0.744 5 L CB -0.878 41.181 42.059 -0.000 0.000 0.895 5 L HN 0.436 nan 8.230 nan 0.000 0.433 6 L N 0.167 121.393 121.223 0.005 0.000 2.079 6 L HA -0.274 4.066 4.340 0.000 0.000 0.210 6 L C 2.512 179.385 176.870 0.004 0.000 1.081 6 L CA 1.491 56.334 54.840 0.006 0.000 0.752 6 L CB -0.221 41.842 42.059 0.007 0.000 0.896 6 L HN 0.416 nan 8.230 nan 0.000 0.433 7 E N 0.433 120.634 120.200 0.003 0.000 2.028 7 E HA -0.325 4.025 4.350 0.000 0.000 0.217 7 E C 1.989 178.591 176.600 0.002 0.000 1.039 7 E CA 2.335 58.737 56.400 0.002 0.000 0.882 7 E CB -0.473 29.228 29.700 0.000 0.000 0.794 7 E HN 0.394 nan 8.360 nan 0.000 0.488 8 A N 0.564 123.385 122.820 0.001 0.000 1.892 8 A HA -0.190 4.130 4.320 0.000 0.000 0.218 8 A C 2.554 180.140 177.584 0.003 0.000 1.188 8 A CA 1.989 54.027 52.037 0.002 0.000 0.631 8 A CB -1.028 17.972 19.000 0.000 0.000 0.822 8 A HN 0.412 nan 8.150 nan 0.000 0.447 9 L N -0.498 120.727 121.223 0.004 0.000 1.997 9 L HA -0.289 4.051 4.340 0.000 0.000 0.216 9 L C 2.287 179.160 176.870 0.006 0.000 1.074 9 L CA 1.979 56.822 54.840 0.005 0.000 0.763 9 L CB -1.004 41.059 42.059 0.007 0.000 0.890 9 L HN 0.353 nan 8.230 nan 0.000 0.434 10 D N -0.588 119.815 120.400 0.005 0.000 2.097 10 D HA -0.227 4.413 4.640 0.000 0.000 0.195 10 D C 2.160 178.462 176.300 0.005 0.000 0.989 10 D CA 1.117 55.120 54.000 0.005 0.000 0.827 10 D CB -0.232 40.571 40.800 0.005 0.000 0.966 10 D HN 0.371 nan 8.370 nan 0.000 0.456 11 Q N -0.079 119.724 119.800 0.004 0.000 2.170 11 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 11 Q C 2.128 178.130 176.000 0.005 0.000 0.976 11 Q CA 0.816 56.621 55.803 0.004 0.000 0.858 11 Q CB -0.076 28.663 28.738 0.003 0.000 0.907 11 Q HN 0.226 nan 8.270 nan 0.000 0.433 12 L N 0.647 121.873 121.223 0.005 0.000 2.068 12 L HA -0.058 4.282 4.340 0.000 0.000 0.204 12 L C 2.128 179.002 176.870 0.006 0.000 1.076 12 L CA 1.804 56.647 54.840 0.006 0.000 0.753 12 L CB -0.248 41.814 42.059 0.006 0.000 0.910 12 L HN 0.201 nan 8.230 nan 0.000 0.439 13 E N -0.675 119.529 120.200 0.006 0.000 2.401 13 E HA -0.216 4.135 4.350 0.000 0.000 0.199 13 E C 1.400 178.004 176.600 0.006 0.000 1.023 13 E CA 1.135 57.539 56.400 0.006 0.000 0.859 13 E CB 0.182 29.886 29.700 0.006 0.000 0.780 13 E HN 0.658 nan 8.360 nan 0.000 0.523 14 E N -1.043 119.160 120.200 0.006 0.000 2.434 14 E HA -0.012 4.338 4.350 0.000 0.000 0.207 14 E C 1.429 178.032 176.600 0.006 0.000 0.929 14 E CA 0.114 56.517 56.400 0.005 0.000 1.001 14 E CB 0.348 30.050 29.700 0.004 0.000 1.016 14 E HN 0.007 nan 8.360 nan 0.000 0.502 15 E N 1.170 121.373 120.200 0.006 0.000 2.216 15 E HA 0.062 4.413 4.350 0.000 0.000 0.192 15 E C 0.852 177.456 176.600 0.008 0.000 0.973 15 E CA 0.894 57.298 56.400 0.006 0.000 0.851 15 E CB 0.439 30.143 29.700 0.006 0.000 0.804 15 E HN -0.079 nan 8.360 nan 0.000 0.477 16 K N -1.839 118.566 120.400 0.009 0.000 2.533 16 K HA 0.267 4.587 4.320 0.000 0.000 0.202 16 K C 0.532 177.138 176.600 0.011 0.000 1.096 16 K CA 0.366 56.659 56.287 0.011 0.000 1.056 16 K CB 1.519 34.026 32.500 0.012 0.000 0.890 16 K HN 0.159 nan 8.250 nan 0.000 0.552 17 G N 2.018 110.824 108.800 0.009 0.000 2.196 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.268 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.268 17 G C 0.259 175.164 174.900 0.008 0.000 0.975 17 G CA 0.206 45.311 45.100 0.008 0.000 0.648 17 G HN 0.322 nan 8.290 nan 0.000 0.538 18 I N 2.100 122.675 120.570 0.008 0.000 2.494 18 I HA 0.181 4.351 4.170 0.000 0.000 0.289 18 I C 1.247 177.368 176.117 0.007 0.000 1.106 18 I CA 0.175 61.479 61.300 0.008 0.000 1.369 18 I CB 0.937 38.942 38.000 0.008 0.000 1.410 18 I HN 0.204 nan 8.210 nan 0.000 0.523 19 S N 6.093 121.797 115.700 0.006 0.000 2.549 19 S HA 0.010 4.481 4.470 0.000 0.000 0.286 19 S C 1.413 176.017 174.600 0.007 0.000 1.314 19 S CA -0.488 57.715 58.200 0.006 0.000 1.062 19 S CB 0.570 63.773 63.200 0.005 0.000 0.865 19 S HN 0.757 nan 8.310 nan 0.000 0.498 20 K N 3.442 123.846 120.400 0.007 0.000 2.217 20 K HA 0.017 4.337 4.320 0.000 0.000 0.202 20 K C 1.050 177.655 176.600 0.009 0.000 1.051 20 K CA 0.917 57.209 56.287 0.008 0.000 0.952 20 K CB -0.069 32.436 32.500 0.009 0.000 0.736 20 K HN 0.473 nan 8.250 nan 0.000 0.453 21 E N 1.749 121.953 120.200 0.008 0.000 2.338 21 E HA -0.174 4.176 4.350 0.000 0.000 0.197 21 E C 1.778 178.383 176.600 0.008 0.000 1.007 21 E CA 1.342 57.747 56.400 0.008 0.000 0.849 21 E CB 0.137 29.840 29.700 0.006 0.000 0.774 21 E HN 0.784 nan 8.360 nan 0.000 0.506 22 E N -0.165 120.040 120.200 0.007 0.000 2.318 22 E HA -0.029 4.322 4.350 0.000 0.000 0.193 22 E C 1.786 178.392 176.600 0.009 0.000 0.998 22 E CA 0.533 56.938 56.400 0.007 0.000 0.859 22 E CB 0.109 29.813 29.700 0.005 0.000 0.812 22 E HN -0.020 nan 8.360 nan 0.000 0.492 23 V N 1.441 121.361 119.914 0.011 0.000 2.575 23 V HA -0.088 4.032 4.120 0.000 0.000 0.242 23 V C 2.402 178.505 176.094 0.016 0.000 1.045 23 V CA 0.723 63.030 62.300 0.013 0.000 1.065 23 V CB -0.299 31.531 31.823 0.011 0.000 0.717 23 V HN 0.259 nan 8.190 nan 0.000 0.467 24 I N 0.743 121.323 120.570 0.017 0.000 2.113 24 I HA -0.226 3.944 4.170 0.000 0.000 0.242 24 I C -0.115 176.018 176.117 0.026 0.000 1.064 24 I CA 2.124 63.437 61.300 0.021 0.000 1.320 24 I CB -1.788 36.224 38.000 0.021 0.000 1.028 24 I HN 0.349 nan 8.210 nan 0.000 0.406 25 P HA -0.175 nan 4.420 nan 0.000 0.214 25 P C 1.934 179.250 177.300 0.026 0.000 1.163 25 P CA 1.696 64.809 63.100 0.023 0.000 0.889 25 P CB -0.038 31.672 31.700 0.017 0.000 0.790 26 I N -1.629 118.955 120.570 0.023 0.000 2.264 26 I HA -0.233 3.938 4.170 0.000 0.000 0.248 26 I C 2.245 178.381 176.117 0.032 0.000 1.111 26 I CA 1.095 62.410 61.300 0.025 0.000 1.382 26 I CB -0.605 37.406 38.000 0.019 0.000 1.060 26 I HN -0.046 nan 8.210 nan 0.000 0.418 27 L N 0.825 122.067 121.223 0.032 0.000 2.056 27 L HA -0.163 4.177 4.340 0.000 0.000 0.207 27 L C 2.322 179.225 176.870 0.055 0.000 1.078 27 L CA 1.824 56.687 54.840 0.038 0.000 0.749 27 L CB -0.592 41.486 42.059 0.030 0.000 0.901 27 L HN 0.160 nan 8.230 nan 0.000 0.433 28 E N -0.378 119.854 120.200 0.053 0.000 2.118 28 E HA -0.260 4.090 4.350 0.000 0.000 0.195 28 E C 2.087 178.730 176.600 0.071 0.000 0.992 28 E CA 1.535 57.974 56.400 0.065 0.000 0.804 28 E CB -0.062 29.670 29.700 0.053 0.000 0.741 28 E HN 0.506 nan 8.360 nan 0.000 0.458 29 K N 0.218 120.653 120.400 0.058 0.000 2.155 29 K HA -0.011 4.309 4.320 0.000 0.000 0.203 29 K C 2.007 178.651 176.600 0.073 0.000 1.052 29 K CA 0.900 57.221 56.287 0.058 0.000 0.948 29 K CB 0.060 32.585 32.500 0.042 0.000 0.728 29 K HN 0.028 nan 8.250 nan 0.000 0.448 30 A N 0.980 123.844 122.820 0.073 0.000 2.014 30 A HA -0.043 4.277 4.320 0.000 0.000 0.218 30 A C 1.986 179.648 177.584 0.130 0.000 1.163 30 A CA 0.931 53.018 52.037 0.084 0.000 0.652 30 A CB -0.431 18.606 19.000 0.063 0.000 0.808 30 A HN 0.137 nan 8.150 nan 0.000 0.449 31 L N -0.723 120.593 121.223 0.155 0.000 2.093 31 L HA -0.129 4.211 4.340 0.000 0.000 0.208 31 L C 2.482 179.542 176.870 0.315 0.000 1.085 31 L CA 0.793 55.797 54.840 0.273 0.000 0.755 31 L CB -0.494 41.726 42.059 0.269 0.000 0.904 31 L HN 0.235 nan 8.230 nan 0.000 0.435 32 V N -0.974 119.051 119.914 0.185 0.000 2.295 32 V HA -0.325 3.795 4.120 0.000 0.000 0.246 32 V C 2.695 178.905 176.094 0.193 0.000 1.049 32 V CA 2.065 64.453 62.300 0.145 0.000 1.024 32 V CB -0.373 31.498 31.823 0.080 0.000 0.648 32 V HN 0.435 nan 8.190 nan 0.000 0.447 33 S N -0.397 115.398 115.700 0.158 0.000 2.359 33 S HA -0.261 4.209 4.470 0.000 0.000 0.223 33 S C 2.158 176.865 174.600 0.179 0.000 1.039 33 S CA 1.921 60.204 58.200 0.139 0.000 1.042 33 S CB -0.441 62.821 63.200 0.102 0.000 0.915 33 S HN 0.641 nan 8.310 nan 0.000 0.439 34 A N 0.025 122.988 122.820 0.237 0.000 1.883 34 A HA -0.113 4.207 4.320 0.000 0.000 0.217 34 A C 2.040 179.864 177.584 0.401 0.000 1.186 34 A CA 1.889 54.103 52.037 0.296 0.000 0.624 34 A CB -1.310 17.884 19.000 0.323 0.000 0.822 34 A HN 0.779 nan 8.150 nan 0.000 0.444 35 Y N 0.788 121.284 120.300 0.328 0.000 2.207 35 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 35 Y C 2.486 178.454 175.900 0.113 0.000 1.156 35 Y CA 2.181 60.319 58.100 0.064 0.000 1.182 35 Y CB -0.178 38.065 38.460 -0.363 0.000 0.979 35 Y HN 0.284 nan 8.280 nan 0.000 0.521 36 R N -0.152 120.453 120.500 0.175 0.000 2.055 36 R HA -0.102 4.238 4.340 0.000 0.000 0.228 36 R C 1.925 178.236 176.300 0.018 0.000 1.143 36 R CA 1.544 57.700 56.100 0.094 0.000 0.945 36 R CB -0.355 30.022 30.300 0.129 0.000 0.841 36 R HN 0.040 nan 8.270 nan 0.000 0.429 37 K N 0.444 120.872 120.400 0.048 0.000 2.574 37 K HA -0.032 4.288 4.320 0.000 0.000 0.193 37 K C 0.836 177.426 176.600 -0.017 0.000 1.035 37 K CA 1.011 57.310 56.287 0.019 0.000 0.982 37 K CB -0.049 32.474 32.500 0.038 0.000 0.795 37 K HN 0.184 nan 8.250 nan 0.000 0.491 38 N N -1.606 117.073 118.700 -0.035 0.000 2.724 38 N HA 0.196 4.936 4.740 0.000 0.000 0.226 38 N C 0.098 175.426 175.510 -0.303 0.000 1.030 38 N CA 0.156 53.132 53.050 -0.123 0.000 1.038 38 N CB 0.031 38.515 38.487 -0.005 0.000 1.475 38 N HN -0.097 nan 8.380 nan 0.000 0.472 39 F N 0.936 120.645 119.950 -0.403 0.000 2.139 39 F HA 0.467 4.994 4.527 0.000 0.000 0.273 39 F C 1.777 177.336 175.800 -0.402 0.000 1.058 39 F CA -0.450 57.230 58.000 -0.533 0.000 1.149 39 F CB -0.429 37.877 39.000 -1.156 0.000 1.739 39 F HN -0.034 nan 8.300 nan 0.000 0.536 40 G N 0.133 108.896 108.800 -0.063 0.000 2.664 40 G HA2 0.004 3.964 3.960 0.000 0.000 0.242 40 G HA3 0.004 3.964 3.960 0.000 0.000 0.242 40 G C 0.064 174.977 174.900 0.023 0.000 1.225 40 G CA -0.309 44.788 45.100 -0.004 0.000 0.849 40 G HN 0.581 nan 8.290 nan 0.000 0.581 41 N N -0.629 118.096 118.700 0.043 0.000 2.282 41 N HA 0.001 4.741 4.740 0.000 0.000 0.240 41 N C 1.650 177.201 175.510 0.067 0.000 1.182 41 N CA 0.415 53.504 53.050 0.065 0.000 0.874 41 N CB 0.489 38.999 38.487 0.039 0.000 1.126 41 N HN 0.435 nan 8.380 nan 0.000 0.516 42 S N -0.441 115.303 115.700 0.074 0.000 2.371 42 S HA 0.150 4.620 4.470 0.000 0.000 0.219 42 S C 0.786 175.421 174.600 0.058 0.000 1.040 42 S CA 0.394 58.629 58.200 0.057 0.000 0.958 42 S CB 0.113 63.342 63.200 0.048 0.000 0.860 42 S HN 0.088 nan 8.310 nan 0.000 0.487 43 K N 2.438 122.885 120.400 0.078 0.000 2.326 43 K HA 0.217 4.537 4.320 0.000 0.000 0.275 43 K C -0.760 175.859 176.600 0.032 0.000 1.018 43 K CA -0.131 56.182 56.287 0.044 0.000 0.962 43 K CB 0.187 32.703 32.500 0.027 0.000 0.953 43 K HN 0.223 nan 8.250 nan 0.000 0.475 44 N N 2.580 121.283 118.700 0.004 0.000 2.439 44 N HA 0.088 4.829 4.740 0.000 0.000 0.243 44 N C -0.844 174.642 175.510 -0.038 0.000 1.088 44 N CA -0.499 52.550 53.050 -0.002 0.000 0.940 44 N CB 0.533 39.021 38.487 0.001 0.000 1.180 44 N HN 0.383 nan 8.380 nan 0.000 0.505 45 V N 0.488 120.359 119.914 -0.072 0.000 2.834 45 V HA 0.644 4.764 4.120 0.000 0.000 0.313 45 V C -0.134 175.908 176.094 -0.088 0.000 1.060 45 V CA -0.750 61.459 62.300 -0.152 0.000 0.989 45 V CB 1.729 33.306 31.823 -0.411 0.000 1.041 45 V HN 0.613 nan 8.190 nan 0.000 0.459 46 E N 1.597 121.757 120.200 -0.066 0.000 2.293 46 E HA 0.693 5.043 4.350 0.000 0.000 0.270 46 E C -1.959 174.651 176.600 0.017 0.000 0.879 46 E CA -0.726 55.677 56.400 0.005 0.000 0.756 46 E CB 2.564 32.293 29.700 0.049 0.000 1.208 46 E HN 0.727 nan 8.360 nan 0.000 0.428 47 V N 3.390 123.327 119.914 0.037 0.000 2.604 47 V HA 0.476 4.596 4.120 0.000 0.000 0.305 47 V C -0.675 175.474 176.094 0.092 0.000 1.043 47 V CA -0.865 61.464 62.300 0.047 0.000 0.888 47 V CB 1.717 33.573 31.823 0.056 0.000 0.995 47 V HN 0.482 nan 8.190 nan 0.000 0.429 48 V N 6.417 126.400 119.914 0.115 0.000 2.525 48 V HA 0.588 4.708 4.120 0.000 0.000 0.299 48 V C -0.534 175.613 176.094 0.088 0.000 1.034 48 V CA -0.372 61.998 62.300 0.116 0.000 0.863 48 V CB 1.587 33.514 31.823 0.174 0.000 0.999 48 V HN 0.767 nan 8.190 nan 0.000 0.423 49 I N 6.376 126.986 120.570 0.066 0.000 2.396 49 I HA 0.241 4.411 4.170 0.000 0.000 0.289 49 I C 0.543 176.688 176.117 0.047 0.000 1.056 49 I CA 0.013 61.344 61.300 0.051 0.000 1.365 49 I CB 0.741 38.766 38.000 0.041 0.000 1.407 49 I HN 0.653 nan 8.210 nan 0.000 0.509 50 D N 7.111 127.537 120.400 0.044 0.000 2.417 50 D HA -0.022 4.618 4.640 0.000 0.000 0.250 50 D C 0.990 177.307 176.300 0.028 0.000 1.166 50 D CA -0.132 53.892 54.000 0.039 0.000 0.881 50 D CB 0.948 41.769 40.800 0.036 0.000 1.164 50 D HN 0.396 nan 8.370 nan 0.000 0.467 51 R N 3.415 123.930 120.500 0.025 0.000 2.280 51 R HA -0.033 4.307 4.340 0.000 0.000 0.207 51 R C 0.977 177.286 176.300 0.015 0.000 1.043 51 R CA 0.521 56.632 56.100 0.018 0.000 1.006 51 R CB -0.345 29.964 30.300 0.015 0.000 0.885 51 R HN 0.592 nan 8.270 nan 0.000 0.467 52 N N -0.675 118.034 118.700 0.016 0.000 2.439 52 N HA -0.067 4.673 4.740 0.000 0.000 0.176 52 N C 1.226 176.744 175.510 0.012 0.000 1.029 52 N CA 1.231 54.289 53.050 0.013 0.000 0.886 52 N CB 0.369 38.864 38.487 0.012 0.000 1.057 52 N HN 0.198 nan 8.380 nan 0.000 0.437 53 T N -4.255 110.308 114.554 0.015 0.000 2.955 53 T HA 0.326 4.676 4.350 0.000 0.000 0.251 53 T C 1.530 176.238 174.700 0.013 0.000 1.002 53 T CA 0.454 62.562 62.100 0.013 0.000 0.970 53 T CB 0.692 69.568 68.868 0.013 0.000 1.091 53 T HN 0.182 nan 8.240 nan 0.000 0.495 54 G N 2.220 111.030 108.800 0.016 0.000 2.184 54 G HA2 -0.251 3.710 3.960 0.000 0.000 0.264 54 G HA3 -0.251 3.710 3.960 0.000 0.000 0.264 54 G C -0.107 174.804 174.900 0.018 0.000 0.975 54 G CA -0.064 45.046 45.100 0.017 0.000 0.642 54 G HN 0.617 nan 8.290 nan 0.000 0.536 55 N N 0.510 119.221 118.700 0.019 0.000 2.497 55 N HA 0.318 5.058 4.740 0.000 0.000 0.268 55 N C 0.765 176.290 175.510 0.024 0.000 1.171 55 N CA 0.085 53.146 53.050 0.018 0.000 0.948 55 N CB 0.721 39.217 38.487 0.014 0.000 1.069 55 N HN 0.362 nan 8.380 nan 0.000 0.460 56 I N 2.708 123.297 120.570 0.031 0.000 2.452 56 I HA 0.030 4.200 4.170 0.000 0.000 0.287 56 I C 0.594 176.715 176.117 0.007 0.000 1.079 56 I CA -0.124 61.203 61.300 0.046 0.000 1.387 56 I CB 0.348 38.403 38.000 0.091 0.000 1.404 56 I HN 0.072 nan 8.210 nan 0.000 0.522 57 K N 6.292 126.676 120.400 -0.027 0.000 2.156 57 K HA 0.657 4.977 4.320 0.000 0.000 0.254 57 K C -0.864 175.566 176.600 -0.284 0.000 0.950 57 K CA -0.772 55.407 56.287 -0.180 0.000 0.849 57 K CB 2.591 35.021 32.500 -0.117 0.000 1.100 57 K HN 0.264 nan 8.250 nan 0.000 0.434 58 V N 3.297 122.899 119.914 -0.521 0.000 2.482 58 V HA 0.328 4.448 4.120 0.000 0.000 0.295 58 V C -1.347 174.350 176.094 -0.663 0.000 1.026 58 V CA -0.965 61.038 62.300 -0.494 0.000 0.856 58 V CB 0.697 32.231 31.823 -0.481 0.000 1.001 58 V HN 0.564 nan 8.190 nan 0.000 0.424 59 Y N 2.336 122.531 120.300 -0.175 0.000 2.377 59 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 59 Y C 0.357 176.157 175.900 -0.166 0.000 1.011 59 Y CA -0.575 57.439 58.100 -0.144 0.000 1.093 59 Y CB 1.691 40.095 38.460 -0.094 0.000 1.201 59 Y HN 0.631 nan 8.280 nan 0.000 0.455 60 Q N 2.967 122.762 119.800 -0.007 0.000 2.274 60 Q HA 0.467 4.808 4.340 0.000 0.000 0.256 60 Q C -1.677 174.324 176.000 0.002 0.000 0.927 60 Q CA -0.747 55.028 55.803 -0.046 0.000 0.939 60 Q CB 0.762 29.465 28.738 -0.058 0.000 1.201 60 Q HN 0.654 nan 8.270 nan 0.000 0.426 61 L N 4.263 125.481 121.223 -0.009 0.000 2.379 61 L HA 0.514 4.854 4.340 0.000 0.000 0.269 61 L C -0.529 176.336 176.870 -0.008 0.000 1.084 61 L CA -0.050 54.786 54.840 -0.006 0.000 0.802 61 L CB 1.261 43.314 42.059 -0.010 0.000 1.175 61 L HN 0.643 nan 8.230 nan 0.000 0.448 62 L N 1.478 122.695 121.223 -0.009 0.000 2.482 62 L HA 0.405 4.745 4.340 0.000 0.000 0.263 62 L C -0.549 176.316 176.870 -0.009 0.000 0.957 62 L CA -0.568 54.267 54.840 -0.008 0.000 0.836 62 L CB 2.249 44.305 42.059 -0.006 0.000 1.324 62 L HN 0.538 nan 8.230 nan 0.000 0.406 63 E N 1.920 122.116 120.200 -0.007 0.000 2.194 63 E HA 0.226 4.576 4.350 0.000 0.000 0.284 63 E C -0.824 175.771 176.600 -0.007 0.000 1.035 63 E CA -0.439 55.957 56.400 -0.008 0.000 0.836 63 E CB 1.939 31.636 29.700 -0.006 0.000 1.070 63 E HN 0.390 nan 8.360 nan 0.000 0.401 64 V N 7.105 127.014 119.914 -0.009 0.000 2.405 64 V HA 0.223 4.343 4.120 0.000 0.000 0.264 64 V C 0.042 176.132 176.094 -0.007 0.000 1.048 64 V CA 0.030 62.325 62.300 -0.008 0.000 0.966 64 V CB 0.227 32.044 31.823 -0.010 0.000 1.015 64 V HN 0.520 nan 8.190 nan 0.000 0.477 65 V N 4.038 123.949 119.914 -0.005 0.000 4.114 65 V HA 0.680 4.800 4.120 0.000 0.000 0.293 65 V C 0.570 176.662 176.094 -0.004 0.000 1.371 65 V CA -0.100 62.197 62.300 -0.004 0.000 0.929 65 V CB 1.546 33.367 31.823 -0.003 0.000 1.281 65 V HN 0.654 nan 8.190 nan 0.000 0.468 66 E N -0.415 119.783 120.200 -0.003 0.000 2.562 66 E HA 0.284 4.634 4.350 0.000 0.000 0.214 66 E C -0.251 176.348 176.600 -0.002 0.000 0.979 66 E CA -0.242 56.156 56.400 -0.003 0.000 1.002 66 E CB 0.760 30.459 29.700 -0.003 0.000 1.048 66 E HN 0.701 nan 8.360 nan 0.000 0.488 67 E N 0.444 120.643 120.200 -0.002 0.000 2.586 67 E HA 0.370 4.721 4.350 0.000 0.000 0.232 67 E C 0.399 176.998 176.600 -0.001 0.000 0.854 67 E CA -0.866 55.533 56.400 -0.001 0.000 0.938 67 E CB 1.417 31.117 29.700 -0.001 0.000 1.518 67 E HN -0.167 nan 8.360 nan 0.000 0.400 68 V N 0.465 120.379 119.914 -0.000 0.000 3.157 68 V HA 0.028 4.149 4.120 0.000 0.000 0.361 68 V C 1.344 177.439 176.094 0.001 0.000 1.421 68 V CA -0.184 62.116 62.300 0.000 0.000 1.213 68 V CB 0.532 32.355 31.823 0.000 0.000 1.164 68 V HN 0.597 nan 8.190 nan 0.000 0.559 69 E N 1.504 121.705 120.200 0.001 0.000 2.035 69 E HA -0.258 4.092 4.350 0.000 0.000 0.204 69 E C 0.617 177.219 176.600 0.003 0.000 1.025 69 E CA 1.761 58.162 56.400 0.002 0.000 0.835 69 E CB 0.195 29.896 29.700 0.002 0.000 0.764 69 E HN 0.566 nan 8.360 nan 0.000 0.457 70 D N -0.665 119.737 120.400 0.003 0.000 2.454 70 D HA 0.120 4.761 4.640 0.000 0.000 0.247 70 D C -1.858 174.444 176.300 0.003 0.000 1.129 70 D CA -2.060 51.942 54.000 0.004 0.000 0.877 70 D CB 1.670 42.472 40.800 0.005 0.000 1.082 70 D HN 0.017 nan 8.370 nan 0.000 0.537 71 P HA -0.145 nan 4.420 nan 0.000 0.218 71 P C 1.138 178.439 177.300 0.003 0.000 1.148 71 P CA 0.718 63.820 63.100 0.003 0.000 0.822 71 P CB 0.351 32.053 31.700 0.003 0.000 0.784 72 A N -0.022 122.801 122.820 0.005 0.000 2.070 72 A HA -0.093 4.227 4.320 0.000 0.000 0.220 72 A C 2.028 179.615 177.584 0.004 0.000 1.159 72 A CA 2.328 54.369 52.037 0.007 0.000 0.656 72 A CB -1.377 17.630 19.000 0.012 0.000 0.800 72 A HN 0.438 nan 8.150 nan 0.000 0.453 73 T N -4.974 109.583 114.554 0.004 0.000 2.986 73 T HA 0.351 4.702 4.350 0.000 0.000 0.264 73 T C 0.480 175.180 174.700 -0.000 0.000 0.964 73 T CA -0.191 61.910 62.100 0.002 0.000 0.895 73 T CB 0.169 69.040 68.868 0.004 0.000 1.163 73 T HN 0.397 nan 8.240 nan 0.000 0.517 74 Q N 0.737 120.537 119.800 -0.000 0.000 2.458 74 Q HA 0.753 5.093 4.340 0.000 0.000 0.282 74 Q C -1.714 174.285 176.000 -0.002 0.000 1.106 74 Q CA -1.270 54.532 55.803 -0.002 0.000 0.814 74 Q CB 2.605 31.343 28.738 -0.001 0.000 1.425 74 Q HN 0.478 nan 8.270 nan 0.000 0.437 75 I N -2.371 118.198 120.570 -0.003 0.000 2.743 75 I HA 0.359 4.529 4.170 0.000 0.000 0.292 75 I C -0.184 175.931 176.117 -0.004 0.000 1.343 75 I CA -0.853 60.445 61.300 -0.003 0.000 1.038 75 I CB 1.483 39.481 38.000 -0.004 0.000 1.311 75 I HN 0.550 nan 8.210 nan 0.000 0.426 76 S N 3.509 119.207 115.700 -0.003 0.000 2.587 76 S HA 0.240 4.710 4.470 0.000 0.000 0.260 76 S C 0.816 175.413 174.600 -0.004 0.000 1.353 76 S CA -0.447 57.751 58.200 -0.003 0.000 0.995 76 S CB 0.550 63.748 63.200 -0.003 0.000 0.912 76 S HN 0.878 nan 8.310 nan 0.000 0.568 77 L N 0.021 121.241 121.223 -0.005 0.000 2.610 77 L HA 0.201 4.542 4.340 0.000 0.000 0.232 77 L C 1.745 178.612 176.870 -0.005 0.000 1.149 77 L CA 1.281 56.118 54.840 -0.005 0.000 0.872 77 L CB -0.789 41.267 42.059 -0.005 0.000 0.992 77 L HN 0.638 nan 8.230 nan 0.000 0.447 78 E N -1.006 119.191 120.200 -0.004 0.000 2.290 78 E HA -0.035 4.315 4.350 0.000 0.000 0.197 78 E C 1.663 178.261 176.600 -0.003 0.000 0.948 78 E CA 0.244 56.642 56.400 -0.004 0.000 0.895 78 E CB 0.409 30.107 29.700 -0.003 0.000 0.865 78 E HN 0.350 nan 8.360 nan 0.000 0.486 79 E N 0.959 121.157 120.200 -0.003 0.000 2.216 79 E HA 0.054 4.404 4.350 0.000 0.000 0.192 79 E C 1.599 178.197 176.600 -0.004 0.000 0.988 79 E CA 0.891 57.289 56.400 -0.003 0.000 0.834 79 E CB 0.081 29.780 29.700 -0.002 0.000 0.772 79 E HN 0.180 nan 8.360 nan 0.000 0.479 80 A N 0.687 123.504 122.820 -0.005 0.000 1.844 80 A HA -0.050 4.270 4.320 0.000 0.000 0.212 80 A C 1.956 179.536 177.584 -0.008 0.000 1.221 80 A CA 0.939 52.972 52.037 -0.007 0.000 0.607 80 A CB -0.350 18.645 19.000 -0.008 0.000 0.878 80 A HN -0.007 nan 8.150 nan 0.000 0.451 81 K N 0.405 120.801 120.400 -0.008 0.000 2.097 81 K HA -0.206 4.114 4.320 0.000 0.000 0.214 81 K C 1.795 178.391 176.600 -0.007 0.000 1.052 81 K CA 1.601 57.883 56.287 -0.008 0.000 0.932 81 K CB -0.407 32.089 32.500 -0.007 0.000 0.716 81 K HN 0.338 nan 8.250 nan 0.000 0.455 82 K N 0.732 121.129 120.400 -0.005 0.000 1.998 82 K HA -0.117 4.203 4.320 0.000 0.000 0.224 82 K C 2.266 178.864 176.600 -0.004 0.000 1.006 82 K CA 0.943 57.227 56.287 -0.004 0.000 1.051 82 K CB -1.086 31.412 32.500 -0.003 0.000 0.803 82 K HN -0.028 nan 8.250 nan 0.000 0.450 83 I N 1.349 121.917 120.570 -0.002 0.000 2.231 83 I HA -0.310 3.860 4.170 0.000 0.000 0.251 83 I C 0.674 176.790 176.117 -0.001 0.000 1.076 83 I CA 1.650 62.950 61.300 0.000 0.000 1.347 83 I CB -0.712 37.289 38.000 0.002 0.000 1.038 83 I HN 0.338 nan 8.210 nan 0.000 0.429 84 D N -1.398 118.999 120.400 -0.005 0.000 2.525 84 D HA 0.389 5.030 4.640 0.000 0.000 0.249 84 D C -2.209 174.082 176.300 -0.015 0.000 1.072 84 D CA -1.417 52.576 54.000 -0.012 0.000 1.067 84 D CB 0.355 41.145 40.800 -0.016 0.000 1.282 84 D HN -0.196 nan 8.370 nan 0.000 0.587 85 P HA 0.032 nan 4.420 nan 0.000 0.275 85 P C -0.488 176.801 177.300 -0.017 0.000 1.262 85 P CA -0.004 63.083 63.100 -0.021 0.000 0.834 85 P CB 0.244 31.926 31.700 -0.029 0.000 1.098 86 L N -2.234 118.980 121.223 -0.016 0.000 2.448 86 L HA 0.492 4.832 4.340 0.000 0.000 0.278 86 L C 0.582 177.443 176.870 -0.015 0.000 1.201 86 L CA -0.630 54.202 54.840 -0.014 0.000 1.036 86 L CB -1.008 41.043 42.059 -0.012 0.000 1.325 86 L HN 0.163 nan 8.230 nan 0.000 0.441 87 A N 4.336 127.147 122.820 -0.015 0.000 2.311 87 A HA 0.541 4.862 4.320 0.000 0.000 0.269 87 A C 0.408 177.985 177.584 -0.013 0.000 1.514 87 A CA 0.488 52.516 52.037 -0.015 0.000 0.827 87 A CB 0.198 19.189 19.000 -0.014 0.000 1.358 87 A HN 0.946 nan 8.150 nan 0.000 0.549 88 E N -2.742 117.451 120.200 -0.012 0.000 2.650 88 E HA 0.315 4.665 4.350 0.000 0.000 0.297 88 E C -1.463 175.131 176.600 -0.010 0.000 1.131 88 E CA -0.974 55.420 56.400 -0.010 0.000 0.913 88 E CB 0.037 29.730 29.700 -0.010 0.000 1.181 88 E HN 0.451 nan 8.360 nan 0.000 0.440 89 V N 2.016 121.925 119.914 -0.008 0.000 2.625 89 V HA 0.273 4.393 4.120 0.000 0.000 0.305 89 V C 1.481 177.571 176.094 -0.008 0.000 1.055 89 V CA 1.873 64.168 62.300 -0.008 0.000 1.209 89 V CB 0.085 31.904 31.823 -0.006 0.000 0.877 89 V HN 1.188 nan 8.190 nan 0.000 0.489 90 G N 3.250 112.045 108.800 -0.008 0.000 2.255 90 G HA2 -0.163 3.797 3.960 0.000 0.000 0.239 90 G HA3 -0.163 3.797 3.960 0.000 0.000 0.239 90 G C -0.021 174.873 174.900 -0.011 0.000 1.083 90 G CA 0.100 45.194 45.100 -0.009 0.000 0.826 90 G HN 0.886 nan 8.290 nan 0.000 0.493 91 S N -1.026 114.666 115.700 -0.013 0.000 2.740 91 S HA 0.802 5.272 4.470 0.000 0.000 0.300 91 S C 0.459 175.047 174.600 -0.020 0.000 1.147 91 S CA -0.426 57.764 58.200 -0.017 0.000 0.871 91 S CB 1.492 64.681 63.200 -0.018 0.000 1.173 91 S HN 1.073 nan 8.310 nan 0.000 0.510 92 I N -0.619 119.935 120.570 -0.027 0.000 2.519 92 I HA 0.780 4.951 4.170 0.000 0.000 0.287 92 I C -1.043 175.052 176.117 -0.037 0.000 1.047 92 I CA -0.514 60.765 61.300 -0.034 0.000 1.381 92 I CB 0.680 38.653 38.000 -0.045 0.000 1.417 92 I HN 0.188 nan 8.210 nan 0.000 0.540 93 V N 4.646 124.538 119.914 -0.037 0.000 2.671 93 V HA 0.260 4.380 4.120 0.000 0.000 0.292 93 V C -0.836 175.241 176.094 -0.029 0.000 1.115 93 V CA -0.633 61.647 62.300 -0.033 0.000 0.918 93 V CB 1.809 33.620 31.823 -0.020 0.000 1.036 93 V HN 0.737 nan 8.190 nan 0.000 0.445 94 K N 3.696 124.070 120.400 -0.043 0.000 2.367 94 K HA 0.481 4.801 4.320 0.000 0.000 0.263 94 K C -0.414 176.236 176.600 0.084 0.000 1.000 94 K CA -0.359 55.924 56.287 -0.007 0.000 0.891 94 K CB 1.595 34.003 32.500 -0.154 0.000 1.117 94 K HN 0.527 nan 8.250 nan 0.000 0.443 95 K N 2.519 122.978 120.400 0.097 0.000 2.248 95 K HA 0.120 4.440 4.320 0.000 0.000 0.281 95 K C -0.527 176.140 176.600 0.111 0.000 1.054 95 K CA -0.418 55.920 56.287 0.084 0.000 0.903 95 K CB 0.778 33.291 32.500 0.022 0.000 1.077 95 K HN 0.651 nan 8.250 nan 0.000 0.474 96 E N 4.255 124.523 120.200 0.113 0.000 2.383 96 E HA 0.061 4.411 4.350 0.000 0.000 0.264 96 E C -0.911 175.589 176.600 -0.167 0.000 1.050 96 E CA -0.282 56.045 56.400 -0.123 0.000 0.896 96 E CB 0.599 30.225 29.700 -0.123 0.000 0.982 96 E HN 0.529 nan 8.360 nan 0.000 0.424 97 L N 5.016 126.073 121.223 -0.276 0.000 2.387 97 L HA 0.245 4.585 4.340 0.000 0.000 0.259 97 L C 0.135 176.876 176.870 -0.214 0.000 1.050 97 L CA -0.784 53.920 54.840 -0.228 0.000 0.922 97 L CB 0.593 42.480 42.059 -0.286 0.000 1.280 97 L HN 0.574 nan 8.230 nan 0.000 0.449 98 N N 2.766 121.379 118.700 -0.146 0.000 2.411 98 N HA 0.054 4.794 4.740 0.000 0.000 0.265 98 N C -1.071 174.372 175.510 -0.112 0.000 1.266 98 N CA 0.522 53.506 53.050 -0.110 0.000 0.889 98 N CB 1.394 39.842 38.487 -0.066 0.000 1.069 98 N HN 0.327 nan 8.380 nan 0.000 0.476 99 V N 4.109 123.957 119.914 -0.110 0.000 2.716 99 V HA 0.231 4.351 4.120 0.000 0.000 0.284 99 V C -0.879 175.200 176.094 -0.025 0.000 1.129 99 V CA -0.804 61.420 62.300 -0.126 0.000 0.926 99 V CB 1.119 32.750 31.823 -0.321 0.000 1.051 99 V HN 0.682 nan 8.190 nan 0.000 0.458 100 K N 3.665 124.106 120.400 0.069 0.000 2.488 100 K HA 0.654 4.974 4.320 0.000 0.000 0.255 100 K C 0.923 177.713 176.600 0.317 0.000 1.036 100 K CA 0.281 56.662 56.287 0.157 0.000 0.990 100 K CB 0.167 32.733 32.500 0.110 0.000 1.304 100 K HN 0.774 nan 8.250 nan 0.000 0.505 101 N N -1.798 117.074 118.700 0.287 0.000 2.965 101 N HA -0.214 4.526 4.740 0.000 0.000 0.232 101 N C 0.043 175.820 175.510 0.445 0.000 0.913 101 N CA 1.053 54.288 53.050 0.308 0.000 0.981 101 N CB -1.245 37.433 38.487 0.318 0.000 1.077 101 N HN 0.443 nan 8.380 nan 0.000 0.589 102 F N 0.301 120.468 119.950 0.362 0.000 2.582 102 F HA 0.454 4.981 4.527 0.000 0.000 0.290 102 F C 2.115 178.024 175.800 0.181 0.000 1.115 102 F CA 0.952 59.188 58.000 0.393 0.000 1.445 102 F CB -0.372 38.860 39.000 0.387 0.000 1.126 102 F HN 0.011 nan 8.300 nan 0.000 0.574 103 G N 2.032 110.893 108.800 0.101 0.000 2.513 103 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 103 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 103 G C 1.797 176.627 174.900 -0.115 0.000 1.160 103 G CA 1.072 46.147 45.100 -0.042 0.000 0.767 103 G HN 0.198 nan 8.290 nan 0.000 0.571 104 R N 0.778 121.246 120.500 -0.053 0.000 2.127 104 R HA -0.095 4.245 4.340 0.000 0.000 0.228 104 R C 2.601 178.826 176.300 -0.125 0.000 1.125 104 R CA 1.513 57.576 56.100 -0.062 0.000 0.904 104 R CB -1.566 28.720 30.300 -0.023 0.000 0.831 104 R HN 0.488 nan 8.270 nan 0.000 0.431 105 I N 1.655 122.141 120.570 -0.140 0.000 2.091 105 I HA -0.353 3.817 4.170 0.000 0.000 0.240 105 I C 2.736 178.678 176.117 -0.293 0.000 1.046 105 I CA 2.029 63.227 61.300 -0.171 0.000 1.306 105 I CB -0.808 37.141 38.000 -0.085 0.000 1.018 105 I HN 0.236 nan 8.210 nan 0.000 0.404 106 A N 0.708 123.154 122.820 -0.623 0.000 1.927 106 A HA -0.278 4.042 4.320 0.000 0.000 0.220 106 A C 2.543 179.985 177.584 -0.236 0.000 1.185 106 A CA 2.498 54.204 52.037 -0.552 0.000 0.639 106 A CB -1.060 17.506 19.000 -0.723 0.000 0.820 106 A HN 0.531 nan 8.150 nan 0.000 0.451 107 A N -0.984 121.725 122.820 -0.185 0.000 1.877 107 A HA -0.225 4.095 4.320 0.000 0.000 0.216 107 A C 2.137 179.676 177.584 -0.074 0.000 1.186 107 A CA 1.722 53.699 52.037 -0.101 0.000 0.620 107 A CB -0.606 18.347 19.000 -0.078 0.000 0.822 107 A HN 0.680 nan 8.150 nan 0.000 0.443 108 Q N -1.092 118.663 119.800 -0.076 0.000 2.030 108 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 108 Q C 2.413 178.392 176.000 -0.035 0.000 0.986 108 Q CA 2.191 57.966 55.803 -0.048 0.000 0.843 108 Q CB -0.591 28.121 28.738 -0.043 0.000 0.904 108 Q HN 0.805 nan 8.270 nan 0.000 0.420 109 T N -0.427 114.103 114.554 -0.040 0.000 2.881 109 T HA -0.103 4.247 4.350 0.000 0.000 0.270 109 T C 1.832 176.526 174.700 -0.011 0.000 1.068 109 T CA 1.211 63.304 62.100 -0.013 0.000 1.131 109 T CB -0.152 68.722 68.868 0.009 0.000 0.871 109 T HN 0.317 nan 8.240 nan 0.000 0.479 110 A N 2.279 125.083 122.820 -0.027 0.000 1.873 110 A HA -0.027 4.293 4.320 0.000 0.000 0.215 110 A C 2.445 180.023 177.584 -0.010 0.000 1.186 110 A CA 1.490 53.517 52.037 -0.017 0.000 0.616 110 A CB -0.459 18.525 19.000 -0.027 0.000 0.823 110 A HN 0.521 nan 8.150 nan 0.000 0.442 111 K N 0.135 120.526 120.400 -0.016 0.000 2.001 111 K HA -0.238 4.083 4.320 0.000 0.000 0.214 111 K C 2.116 178.714 176.600 -0.003 0.000 1.050 111 K CA 1.859 58.140 56.287 -0.010 0.000 0.934 111 K CB -0.881 31.611 32.500 -0.013 0.000 0.718 111 K HN 0.701 nan 8.250 nan 0.000 0.443 112 Q N 0.634 120.433 119.800 -0.003 0.000 1.998 112 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 112 Q C 2.322 178.326 176.000 0.006 0.000 1.002 112 Q CA 2.060 57.865 55.803 0.003 0.000 0.858 112 Q CB -0.556 28.185 28.738 0.006 0.000 0.932 112 Q HN 0.076 nan 8.270 nan 0.000 0.416 113 V N 0.819 120.738 119.914 0.008 0.000 2.250 113 V HA -0.298 3.823 4.120 0.000 0.000 0.250 113 V C 2.257 178.356 176.094 0.009 0.000 1.060 113 V CA 1.794 64.101 62.300 0.011 0.000 1.030 113 V CB -0.573 31.259 31.823 0.014 0.000 0.643 113 V HN 0.288 nan 8.190 nan 0.000 0.445 114 L N -1.095 120.132 121.223 0.006 0.000 2.079 114 L HA -0.153 4.187 4.340 0.000 0.000 0.210 114 L C 2.110 178.984 176.870 0.007 0.000 1.081 114 L CA 1.744 56.587 54.840 0.006 0.000 0.752 114 L CB -0.810 41.252 42.059 0.004 0.000 0.896 114 L HN 0.223 nan 8.230 nan 0.000 0.433 115 I N -0.912 119.662 120.570 0.006 0.000 2.202 115 I HA -0.265 3.905 4.170 0.000 0.000 0.242 115 I C 2.519 178.642 176.117 0.009 0.000 1.091 115 I CA 1.242 62.547 61.300 0.007 0.000 1.368 115 I CB -0.707 37.297 38.000 0.006 0.000 1.058 115 I HN 0.352 nan 8.210 nan 0.000 0.410 116 Q N -0.474 119.331 119.800 0.009 0.000 2.226 116 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 116 Q C 2.318 178.323 176.000 0.010 0.000 0.975 116 Q CA 1.240 57.049 55.803 0.009 0.000 0.866 116 Q CB -0.248 28.496 28.738 0.010 0.000 0.915 116 Q HN 0.308 nan 8.270 nan 0.000 0.440 117 R N 0.814 121.319 120.500 0.010 0.000 2.090 117 R HA -0.004 4.337 4.340 0.000 0.000 0.228 117 R C 1.930 178.236 176.300 0.011 0.000 1.110 117 R CA 0.938 57.044 56.100 0.009 0.000 0.973 117 R CB -0.096 30.210 30.300 0.009 0.000 0.869 117 R HN 0.221 nan 8.270 nan 0.000 0.440 118 I N -0.003 120.574 120.570 0.012 0.000 2.202 118 I HA -0.262 3.908 4.170 0.000 0.000 0.242 118 I C 2.217 178.344 176.117 0.017 0.000 1.091 118 I CA 1.287 62.596 61.300 0.014 0.000 1.368 118 I CB -0.214 37.794 38.000 0.013 0.000 1.058 118 I HN 0.148 nan 8.210 nan 0.000 0.410 119 R N 0.443 120.953 120.500 0.016 0.000 2.117 119 R HA -0.184 4.156 4.340 0.000 0.000 0.243 119 R C 2.211 178.522 176.300 0.018 0.000 1.143 119 R CA 1.228 57.339 56.100 0.017 0.000 0.968 119 R CB -0.238 30.070 30.300 0.014 0.000 0.863 119 R HN 0.358 nan 8.270 nan 0.000 0.444 120 E N 0.622 120.830 120.200 0.014 0.000 2.047 120 E HA -0.162 4.188 4.350 0.000 0.000 0.191 120 E C 1.990 178.600 176.600 0.018 0.000 0.987 120 E CA 0.630 57.038 56.400 0.012 0.000 0.799 120 E CB -0.286 29.418 29.700 0.006 0.000 0.752 120 E HN 0.186 nan 8.360 nan 0.000 0.449 121 L N 1.605 122.840 121.223 0.019 0.000 2.017 121 L HA -0.190 4.150 4.340 0.000 0.000 0.208 121 L C 2.302 179.194 176.870 0.038 0.000 1.073 121 L CA 1.868 56.723 54.840 0.025 0.000 0.745 121 L CB -0.876 41.196 42.059 0.022 0.000 0.894 121 L HN 0.213 nan 8.230 nan 0.000 0.432 122 E N -0.040 120.183 120.200 0.038 0.000 2.070 122 E HA -0.293 4.057 4.350 0.000 0.000 0.197 122 E C 2.133 178.773 176.600 0.066 0.000 1.004 122 E CA 1.754 58.184 56.400 0.051 0.000 0.805 122 E CB 0.015 29.741 29.700 0.043 0.000 0.744 122 E HN 0.447 nan 8.360 nan 0.000 0.451 123 K N 0.275 120.706 120.400 0.052 0.000 2.074 123 K HA -0.209 4.111 4.320 0.000 0.000 0.209 123 K C 2.190 178.845 176.600 0.091 0.000 1.048 123 K CA 1.592 57.914 56.287 0.059 0.000 0.926 123 K CB -0.137 32.382 32.500 0.031 0.000 0.713 123 K HN 0.207 nan 8.250 nan 0.000 0.444 124 E N 0.745 120.989 120.200 0.073 0.000 2.418 124 E HA -0.143 4.207 4.350 0.000 0.000 0.197 124 E C 1.673 178.362 176.600 0.149 0.000 1.026 124 E CA 0.724 57.178 56.400 0.089 0.000 0.862 124 E CB 0.261 29.984 29.700 0.038 0.000 0.799 124 E HN 0.128 nan 8.360 nan 0.000 0.518 125 K N -0.311 120.164 120.400 0.126 0.000 2.262 125 K HA -0.042 4.279 4.320 0.000 0.000 0.200 125 K C 2.092 178.789 176.600 0.163 0.000 1.049 125 K CA 0.329 56.689 56.287 0.121 0.000 0.979 125 K CB 0.342 32.892 32.500 0.083 0.000 0.773 125 K HN 0.011 nan 8.250 nan 0.000 0.474 126 Q N -0.143 119.780 119.800 0.205 0.000 2.046 126 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 126 Q C 1.896 178.104 176.000 0.346 0.000 0.975 126 Q CA 1.341 57.335 55.803 0.318 0.000 0.836 126 Q CB -0.463 28.384 28.738 0.182 0.000 0.896 126 Q HN 0.322 nan 8.270 nan 0.000 0.428 127 F N 2.105 122.132 119.950 0.129 0.000 2.250 127 F HA -0.206 4.321 4.527 0.000 0.000 0.301 127 F C 2.238 178.090 175.800 0.087 0.000 1.077 127 F CA 1.605 59.662 58.000 0.096 0.000 1.348 127 F CB 0.072 39.099 39.000 0.046 0.000 1.040 127 F HN 0.165 nan 8.300 nan 0.000 0.509 128 E N 0.156 120.445 120.200 0.149 0.000 2.016 128 E HA -0.214 4.136 4.350 0.000 0.000 0.190 128 E C 2.061 178.613 176.600 -0.081 0.000 0.985 128 E CA 1.164 57.588 56.400 0.041 0.000 0.802 128 E CB 0.038 29.795 29.700 0.094 0.000 0.762 128 E HN 0.212 nan 8.360 nan 0.000 0.448 129 K N 0.221 120.582 120.400 -0.065 0.000 1.965 129 K HA -0.150 4.170 4.320 0.000 0.000 0.214 129 K C 1.936 178.375 176.600 -0.268 0.000 1.046 129 K CA 1.708 57.877 56.287 -0.197 0.000 0.944 129 K CB -0.986 31.329 32.500 -0.308 0.000 0.726 129 K HN 0.215 nan 8.250 nan 0.000 0.441 130 Y N 1.128 121.355 120.300 -0.122 0.000 2.446 130 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 130 Y C 2.206 177.975 175.900 -0.218 0.000 1.159 130 Y CA 1.138 59.153 58.100 -0.142 0.000 1.297 130 Y CB -0.373 38.022 38.460 -0.109 0.000 0.974 130 Y HN 0.018 nan 8.280 nan 0.000 0.557 131 S N -0.615 114.951 115.700 -0.225 0.000 2.461 131 S HA -0.109 4.361 4.470 0.000 0.000 0.228 131 S C 1.656 176.144 174.600 -0.187 0.000 1.005 131 S CA 0.603 58.621 58.200 -0.304 0.000 0.942 131 S CB -0.111 62.764 63.200 -0.540 0.000 0.776 131 S HN 0.558 nan 8.310 nan 0.000 0.514 132 E N 0.846 120.947 120.200 -0.164 0.000 2.274 132 E HA 0.030 4.380 4.350 0.000 0.000 0.194 132 E C 1.067 177.599 176.600 -0.114 0.000 0.996 132 E CA 0.440 56.764 56.400 -0.126 0.000 0.840 132 E CB 0.008 29.633 29.700 -0.125 0.000 0.772 132 E HN 0.322 nan 8.360 nan 0.000 0.491 133 L N 1.115 122.266 121.223 -0.120 0.000 2.599 133 L HA 0.055 4.395 4.340 0.000 0.000 0.230 133 L C 1.052 177.848 176.870 -0.123 0.000 1.141 133 L CA 0.568 55.347 54.840 -0.101 0.000 0.877 133 L CB -0.739 41.279 42.059 -0.068 0.000 1.009 133 L HN 0.047 nan 8.230 nan 0.000 0.447 134 K N 0.565 120.888 120.400 -0.128 0.000 2.527 134 K HA 0.079 4.399 4.320 0.000 0.000 0.278 134 K C 1.099 177.597 176.600 -0.170 0.000 0.981 134 K CA 0.950 57.144 56.287 -0.155 0.000 1.009 134 K CB 0.302 32.736 32.500 -0.111 0.000 0.895 134 K HN 0.291 nan 8.250 nan 0.000 0.493 135 G N 2.188 110.804 108.800 -0.307 0.000 2.179 135 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 135 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 135 G C 0.055 174.900 174.900 -0.093 0.000 1.010 135 G CA 0.877 45.857 45.100 -0.201 0.000 0.736 135 G HN 0.903 nan 8.290 nan 0.000 0.513 136 T N -3.899 110.512 114.554 -0.239 0.000 2.858 136 T HA 0.769 5.119 4.350 0.000 0.000 0.285 136 T C -0.473 174.223 174.700 -0.006 0.000 1.052 136 T CA -0.381 61.700 62.100 -0.032 0.000 1.009 136 T CB 2.864 71.710 68.868 -0.036 0.000 1.241 136 T HN 0.795 nan 8.240 nan 0.000 0.542 137 V N 0.925 120.891 119.914 0.087 0.000 2.555 137 V HA 0.774 4.894 4.120 0.000 0.000 0.302 137 V C 0.099 176.242 176.094 0.082 0.000 1.038 137 V CA -0.434 61.951 62.300 0.142 0.000 0.887 137 V CB 1.603 33.505 31.823 0.132 0.000 0.991 137 V HN 1.229 nan 8.190 nan 0.000 0.434 138 T N 2.546 117.160 114.554 0.100 0.000 2.900 138 T HA 0.434 4.784 4.350 0.000 0.000 0.303 138 T C -0.314 174.440 174.700 0.090 0.000 1.142 138 T CA -0.263 61.880 62.100 0.071 0.000 1.007 138 T CB 1.733 70.633 68.868 0.053 0.000 1.156 138 T HN 0.674 nan 8.240 nan 0.000 0.490 139 T N 3.001 117.596 114.554 0.068 0.000 2.918 139 T HA 0.643 4.994 4.350 0.000 0.000 0.302 139 T C -0.078 174.655 174.700 0.055 0.000 1.045 139 T CA -0.267 61.871 62.100 0.064 0.000 1.114 139 T CB 0.743 69.638 68.868 0.045 0.000 0.965 139 T HN 0.877 nan 8.240 nan 0.000 0.540 140 A N 2.178 125.025 122.820 0.045 0.000 2.515 140 A HA 0.691 5.011 4.320 0.000 0.000 0.296 140 A C -0.725 176.868 177.584 0.016 0.000 1.094 140 A CA -0.831 51.226 52.037 0.034 0.000 0.718 140 A CB 1.461 20.481 19.000 0.034 0.000 1.307 140 A HN 0.786 nan 8.150 nan 0.000 0.408 141 E N 0.923 121.131 120.200 0.014 0.000 2.166 141 E HA 0.526 4.877 4.350 0.000 0.000 0.275 141 E C -1.286 175.315 176.600 0.001 0.000 0.941 141 E CA -0.569 55.833 56.400 0.004 0.000 0.784 141 E CB 1.421 31.126 29.700 0.009 0.000 1.115 141 E HN 0.403 nan 8.360 nan 0.000 0.399 142 V N 7.098 127.004 119.914 -0.014 0.000 2.405 142 V HA 0.063 4.183 4.120 0.000 0.000 0.264 142 V C 1.300 177.393 176.094 -0.001 0.000 1.048 142 V CA 0.136 62.427 62.300 -0.015 0.000 0.966 142 V CB 0.412 32.202 31.823 -0.056 0.000 1.015 142 V HN 0.785 nan 8.190 nan 0.000 0.477 143 I N 4.378 124.960 120.570 0.019 0.000 2.188 143 I HA 0.022 4.192 4.170 0.000 0.000 0.237 143 I C 1.150 177.276 176.117 0.016 0.000 1.073 143 I CA 1.152 62.464 61.300 0.021 0.000 1.359 143 I CB -0.018 38.003 38.000 0.036 0.000 1.083 143 I HN 0.680 nan 8.210 nan 0.000 0.412 144 R N -0.644 119.872 120.500 0.027 0.000 2.799 144 R HA 0.772 5.112 4.340 0.000 0.000 0.270 144 R C -1.353 174.952 176.300 0.008 0.000 1.010 144 R CA -0.806 55.299 56.100 0.008 0.000 0.916 144 R CB 1.967 32.267 30.300 0.001 0.000 1.228 144 R HN -0.212 nan 8.270 nan 0.000 0.469 148 E N 0.195 120.288 120.200 -0.178 0.000 2.489 148 E HA 0.243 4.593 4.350 0.000 0.000 0.193 148 E C 0.031 176.720 176.600 0.147 0.000 1.057 148 E CA 0.225 56.618 56.400 -0.011 0.000 0.866 148 E CB 0.270 30.069 29.700 0.166 0.000 0.916 148 E HN 0.644 nan 8.360 nan 0.000 0.500 149 W N -1.144 120.125 121.300 -0.052 0.000 3.059 149 W HA 0.660 5.320 4.660 0.000 0.000 0.329 149 W C -1.890 174.754 176.519 0.209 0.000 1.246 149 W CA -1.232 56.146 57.345 0.056 0.000 1.190 149 W CB 0.489 29.974 29.460 0.041 0.000 1.423 149 W HN -0.166 nan 8.180 nan 0.000 0.571 150 A N 1.863 125.030 122.820 0.578 0.000 2.355 150 A HA 0.577 4.897 4.320 0.000 0.000 0.317 150 A C -1.204 176.619 177.584 0.398 0.000 1.094 150 A CA -0.633 51.621 52.037 0.362 0.000 0.764 150 A CB 1.028 20.195 19.000 0.278 0.000 1.230 150 A HN 0.575 nan 8.150 nan 0.000 0.448 151 D N 1.834 122.406 120.400 0.286 0.000 2.295 151 D HA 0.407 5.047 4.640 0.000 0.000 0.248 151 D C -0.664 175.714 176.300 0.130 0.000 1.154 151 D CA 0.608 54.753 54.000 0.243 0.000 0.857 151 D CB 1.625 42.550 40.800 0.209 0.000 1.117 151 D HN 0.501 nan 8.370 nan 0.000 0.468 152 I N 1.417 122.049 120.570 0.102 0.000 2.846 152 I HA 0.382 4.552 4.170 0.000 0.000 0.307 152 I C -0.502 175.635 176.117 0.033 0.000 1.053 152 I CA -1.025 60.308 61.300 0.055 0.000 1.050 152 I CB 2.243 40.272 38.000 0.049 0.000 1.239 152 I HN 0.068 nan 8.210 nan 0.000 0.439 153 R N 6.418 126.931 120.500 0.021 0.000 2.494 153 R HA 0.653 4.993 4.340 0.000 0.000 0.305 153 R C -1.757 174.551 176.300 0.013 0.000 0.959 153 R CA -0.568 55.537 56.100 0.009 0.000 0.864 153 R CB 1.352 31.659 30.300 0.012 0.000 1.159 153 R HN 0.573 nan 8.270 nan 0.000 0.446 154 I N 5.169 125.737 120.570 -0.003 0.000 2.476 154 I HA 0.300 4.470 4.170 0.000 0.000 0.281 154 I C 0.761 176.915 176.117 0.063 0.000 1.040 154 I CA -0.249 61.073 61.300 0.037 0.000 1.094 154 I CB 1.658 39.679 38.000 0.036 0.000 1.219 154 I HN 1.050 nan 8.210 nan 0.000 0.450 155 G N 6.259 115.136 108.800 0.129 0.000 2.574 155 G HA2 -0.353 3.607 3.960 0.000 0.000 0.286 155 G HA3 -0.353 3.607 3.960 0.000 0.000 0.286 155 G C 0.498 175.454 174.900 0.093 0.000 1.212 155 G CA 0.396 45.611 45.100 0.191 0.000 0.979 155 G HN 0.601 nan 8.290 nan 0.000 0.557 156 K N 0.231 120.693 120.400 0.103 0.000 2.426 156 K HA 0.451 4.771 4.320 0.000 0.000 0.193 156 K C 1.250 177.808 176.600 -0.069 0.000 1.028 156 K CA 0.122 56.425 56.287 0.026 0.000 1.047 156 K CB 0.048 32.584 32.500 0.060 0.000 0.821 156 K HN 0.401 nan 8.250 nan 0.000 0.513 157 L N 0.694 121.795 121.223 -0.204 0.000 2.439 157 L HA 0.317 4.657 4.340 0.000 0.000 0.259 157 L C -0.060 176.724 176.870 -0.143 0.000 1.129 157 L CA -0.563 54.122 54.840 -0.259 0.000 0.803 157 L CB 1.145 42.875 42.059 -0.548 0.000 1.161 157 L HN 0.125 nan 8.230 nan 0.000 0.462 158 E N 0.696 120.831 120.200 -0.107 0.000 2.290 158 E HA 0.499 4.849 4.350 0.000 0.000 0.274 158 E C -1.491 175.084 176.600 -0.042 0.000 0.889 158 E CA -0.495 55.876 56.400 -0.049 0.000 0.760 158 E CB 1.987 31.676 29.700 -0.018 0.000 1.206 158 E HN 0.688 nan 8.360 nan 0.000 0.419 159 T N 0.958 115.501 114.554 -0.018 0.000 2.812 159 T HA 0.592 4.942 4.350 0.000 0.000 0.294 159 T C -0.346 174.372 174.700 0.029 0.000 1.159 159 T CA -1.164 60.926 62.100 -0.016 0.000 1.008 159 T CB 1.193 70.045 68.868 -0.027 0.000 1.289 159 T HN 0.418 nan 8.240 nan 0.000 0.514 160 R N 0.026 120.525 120.500 -0.002 0.000 2.486 160 R HA 0.674 5.014 4.340 0.000 0.000 0.286 160 R C -1.187 175.173 176.300 0.101 0.000 0.999 160 R CA -0.989 55.146 56.100 0.058 0.000 0.993 160 R CB 1.211 31.372 30.300 -0.231 0.000 1.084 160 R HN 0.511 nan 8.270 nan 0.000 0.487 161 L N 3.820 125.184 121.223 0.235 0.000 2.366 161 L HA 0.420 4.760 4.340 0.000 0.000 0.266 161 L C -2.619 174.477 176.870 0.378 0.000 1.010 161 L CA -2.222 52.771 54.840 0.255 0.000 0.879 161 L CB 1.219 43.429 42.059 0.252 0.000 1.228 161 L HN 0.380 nan 8.230 nan 0.000 0.439 162 P HA 0.047 nan 4.420 nan 0.000 0.266 162 P C 0.221 177.507 177.300 -0.023 0.000 1.195 162 P CA 0.005 63.191 63.100 0.142 0.000 0.768 162 P CB 0.650 32.374 31.700 0.041 0.000 0.838 163 K N 3.096 123.248 120.400 -0.412 0.000 2.152 163 K HA -0.230 4.090 4.320 0.000 0.000 0.206 163 K C 1.648 177.825 176.600 -0.705 0.000 1.048 163 K CA 1.555 57.087 56.287 -1.258 0.000 0.933 163 K CB -0.128 31.710 32.500 -1.104 0.000 0.721 163 K HN 0.055 nan 8.250 nan 0.000 0.447 164 K N 0.862 121.074 120.400 -0.313 0.000 2.442 164 K HA -0.109 4.211 4.320 0.000 0.000 0.198 164 K C 1.068 177.615 176.600 -0.088 0.000 1.042 164 K CA 1.206 57.390 56.287 -0.171 0.000 0.958 164 K CB 0.167 32.612 32.500 -0.092 0.000 0.766 164 K HN 0.090 nan 8.250 nan 0.000 0.474 165 E N -0.889 119.288 120.200 -0.039 0.000 2.498 165 E HA 0.133 4.483 4.350 0.000 0.000 0.203 165 E C -0.812 175.888 176.600 0.166 0.000 1.013 165 E CA -0.231 56.204 56.400 0.058 0.000 0.927 165 E CB 0.101 29.846 29.700 0.075 0.000 1.012 165 E HN 0.318 nan 8.360 nan 0.000 0.482 166 W N -0.354 120.923 121.300 -0.040 0.000 2.576 166 W HA 0.545 5.205 4.660 0.000 0.000 0.360 166 W C -0.253 176.230 176.519 -0.062 0.000 1.109 166 W CA -1.545 55.756 57.345 -0.073 0.000 1.237 166 W CB -0.047 29.380 29.460 -0.054 0.000 1.369 166 W HN -0.281 nan 8.180 nan 0.000 0.609 167 I N 3.546 124.273 120.570 0.263 0.000 2.978 167 I HA -0.066 4.104 4.170 0.000 0.000 0.293 167 I C -1.692 174.565 176.117 0.232 0.000 1.218 167 I CA -1.092 60.311 61.300 0.172 0.000 1.393 167 I CB -0.296 37.759 38.000 0.092 0.000 1.394 167 I HN 0.060 nan 8.210 nan 0.000 0.541 168 P HA -0.057 nan 4.420 nan 0.000 0.255 168 P C 0.895 178.260 177.300 0.108 0.000 1.173 168 P CA 0.939 64.096 63.100 0.095 0.000 0.780 168 P CB 0.333 32.065 31.700 0.053 0.000 0.758 169 G N 2.179 111.055 108.800 0.126 0.000 2.232 169 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 169 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 169 G C 0.189 175.174 174.900 0.141 0.000 0.996 169 G CA 0.140 45.306 45.100 0.111 0.000 0.626 169 G HN 0.661 nan 8.290 nan 0.000 0.509 170 E N 0.761 121.080 120.200 0.198 0.000 2.371 170 E HA 0.595 4.945 4.350 0.000 0.000 0.257 170 E C -0.183 176.513 176.600 0.159 0.000 1.134 170 E CA -0.187 56.289 56.400 0.127 0.000 0.919 170 E CB 0.947 30.666 29.700 0.033 0.000 1.025 170 E HN 0.252 nan 8.360 nan 0.000 0.438 171 E N 1.950 122.161 120.200 0.017 0.000 2.195 171 E HA 0.479 4.829 4.350 0.000 0.000 0.271 171 E C -1.361 175.130 176.600 -0.182 0.000 0.923 171 E CA -0.634 55.767 56.400 0.000 0.000 0.790 171 E CB 1.209 30.915 29.700 0.009 0.000 1.155 171 E HN 0.555 nan 8.360 nan 0.000 0.402 172 I N 3.659 124.080 120.570 -0.248 0.000 2.619 172 I HA 0.411 4.581 4.170 0.000 0.000 0.292 172 I C -0.643 175.361 176.117 -0.188 0.000 1.100 172 I CA -0.913 60.161 61.300 -0.376 0.000 1.043 172 I CB 2.022 39.501 38.000 -0.869 0.000 1.239 172 I HN 0.435 nan 8.210 nan 0.000 0.420 173 K N 3.910 124.229 120.400 -0.134 0.000 2.395 173 K HA 0.808 5.128 4.320 0.000 0.000 0.247 173 K C -0.589 175.974 176.600 -0.062 0.000 0.973 173 K CA -0.907 55.339 56.287 -0.070 0.000 0.828 173 K CB 2.217 34.690 32.500 -0.046 0.000 1.272 173 K HN 0.604 nan 8.250 nan 0.000 0.439 174 A N 0.401 123.198 122.820 -0.037 0.000 2.547 174 A HA 0.377 4.698 4.320 0.000 0.000 0.233 174 A C 1.302 178.869 177.584 -0.027 0.000 1.067 174 A CA 1.247 53.268 52.037 -0.027 0.000 0.763 174 A CB -0.953 18.038 19.000 -0.016 0.000 1.007 174 A HN 1.046 nan 8.150 nan 0.000 0.506 175 G N 0.960 109.747 108.800 -0.021 0.000 2.284 175 G HA2 -0.225 3.735 3.960 0.000 0.000 0.247 175 G HA3 -0.225 3.735 3.960 0.000 0.000 0.247 175 G C 0.114 174.999 174.900 -0.026 0.000 1.012 175 G CA 0.522 45.611 45.100 -0.019 0.000 0.618 175 G HN 0.889 nan 8.290 nan 0.000 0.521 176 D N 0.214 120.589 120.400 -0.042 0.000 2.382 176 D HA 0.473 5.114 4.640 0.000 0.000 0.240 176 D C 0.237 176.513 176.300 -0.041 0.000 1.146 176 D CA 0.175 54.144 54.000 -0.051 0.000 0.897 176 D CB 0.937 41.684 40.800 -0.089 0.000 1.197 176 D HN 0.084 nan 8.370 nan 0.000 0.432 177 L N 1.879 123.083 121.223 -0.032 0.000 2.318 177 L HA 0.301 4.641 4.340 0.000 0.000 0.277 177 L C -0.271 176.589 176.870 -0.016 0.000 1.008 177 L CA -0.892 53.939 54.840 -0.015 0.000 0.846 177 L CB 1.217 43.275 42.059 -0.002 0.000 1.220 177 L HN 0.150 nan 8.230 nan 0.000 0.423 178 V N 0.470 120.372 119.914 -0.021 0.000 2.769 178 V HA 0.662 4.782 4.120 0.000 0.000 0.312 178 V C -0.066 176.054 176.094 0.044 0.000 1.061 178 V CA -1.046 61.245 62.300 -0.014 0.000 0.931 178 V CB 1.963 33.729 31.823 -0.095 0.000 1.010 178 V HN 0.592 nan 8.190 nan 0.000 0.433 179 K N 2.248 122.724 120.400 0.127 0.000 2.205 179 K HA 0.730 5.051 4.320 0.000 0.000 0.279 179 K C -0.468 176.304 176.600 0.288 0.000 1.027 179 K CA -0.420 56.008 56.287 0.235 0.000 0.932 179 K CB 1.763 34.449 32.500 0.309 0.000 1.032 179 K HN 0.934 nan 8.250 nan 0.000 0.466 180 V N -0.083 119.991 119.914 0.268 0.000 3.040 180 V HA 0.480 4.600 4.120 0.000 0.000 0.312 180 V C -1.395 174.907 176.094 0.347 0.000 1.115 180 V CA -1.152 61.262 62.300 0.191 0.000 0.998 180 V CB 1.377 33.245 31.823 0.075 0.000 1.042 180 V HN 0.747 nan 8.190 nan 0.000 0.433 181 Y N 2.054 122.482 120.300 0.213 0.000 2.341 181 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 181 Y C -0.464 175.507 175.900 0.117 0.000 1.014 181 Y CA -0.879 57.358 58.100 0.229 0.000 1.111 181 Y CB 1.701 40.345 38.460 0.305 0.000 1.194 181 Y HN 0.666 nan 8.280 nan 0.000 0.462 182 I N 7.981 128.208 120.570 -0.571 0.000 2.291 182 I HA 0.138 4.308 4.170 0.000 0.000 0.292 182 I C 0.748 176.523 176.117 -0.570 0.000 1.064 182 I CA 0.556 61.613 61.300 -0.405 0.000 1.269 182 I CB 0.604 38.444 38.000 -0.266 0.000 1.418 182 I HN 0.771 nan 8.210 nan 0.000 0.485 183 I N 3.257 123.729 120.570 -0.164 0.000 2.233 183 I HA -0.065 4.106 4.170 0.000 0.000 0.243 183 I C 0.542 176.650 176.117 -0.015 0.000 1.093 183 I CA 1.241 62.566 61.300 0.042 0.000 1.380 183 I CB 0.078 38.161 38.000 0.139 0.000 1.067 183 I HN 0.592 nan 8.210 nan 0.000 0.413 184 D N -1.740 118.640 120.400 -0.034 0.000 2.694 184 D HA 0.312 4.952 4.640 0.000 0.000 0.260 184 D C -1.509 174.776 176.300 -0.025 0.000 1.250 184 D CA -0.256 53.730 54.000 -0.023 0.000 0.763 184 D CB 2.037 42.849 40.800 0.019 0.000 1.311 184 D HN -0.304 nan 8.370 nan 0.000 0.420 185 V N 1.458 121.354 119.914 -0.030 0.000 2.444 185 V HA 0.636 4.756 4.120 0.000 0.000 0.294 185 V C -0.231 175.933 176.094 0.117 0.000 1.022 185 V CA -0.795 61.492 62.300 -0.022 0.000 0.850 185 V CB 1.531 33.258 31.823 -0.160 0.000 0.992 185 V HN 0.424 nan 8.190 nan 0.000 0.426 186 V N 5.697 125.720 119.914 0.181 0.000 2.769 186 V HA 0.625 4.745 4.120 0.000 0.000 0.312 186 V C -0.296 175.955 176.094 0.262 0.000 1.061 186 V CA -0.980 61.473 62.300 0.255 0.000 0.931 186 V CB 2.374 34.263 31.823 0.110 0.000 1.010 186 V HN 0.988 nan 8.190 nan 0.000 0.433 187 K N 3.217 123.697 120.400 0.132 0.000 2.250 187 K HA 0.495 4.815 4.320 0.000 0.000 0.285 187 K C -0.369 176.203 176.600 -0.047 0.000 1.097 187 K CA -0.060 56.182 56.287 -0.075 0.000 0.913 187 K CB 0.686 32.922 32.500 -0.441 0.000 1.179 187 K HN 0.530 nan 8.250 nan 0.000 0.462 188 T N 2.113 116.658 114.554 -0.015 0.000 2.875 188 T HA 0.090 4.440 4.350 0.000 0.000 0.284 188 T C 0.456 175.135 174.700 -0.034 0.000 0.995 188 T CA -0.742 61.344 62.100 -0.024 0.000 1.060 188 T CB 1.173 70.030 68.868 -0.017 0.000 0.967 188 T HN 0.707 nan 8.240 nan 0.000 0.476 189 T N 1.385 115.918 114.554 -0.036 0.000 4.354 189 T HA 0.188 4.538 4.350 0.000 0.000 0.234 189 T C 0.498 175.182 174.700 -0.026 0.000 0.798 189 T CA -0.055 62.025 62.100 -0.033 0.000 0.885 189 T CB -0.447 68.403 68.868 -0.030 0.000 1.350 189 T HN 0.543 nan 8.240 nan 0.000 0.755 190 K N 0.171 120.557 120.400 -0.023 0.000 3.315 190 K HA 0.238 4.559 4.320 0.000 0.000 0.118 190 K C 0.128 176.719 176.600 -0.015 0.000 0.918 190 K CA 0.383 56.659 56.287 -0.018 0.000 0.998 190 K CB 0.080 32.568 32.500 -0.020 0.000 0.629 190 K HN 0.900 nan 8.250 nan 0.000 0.354 191 G N 2.078 110.871 108.800 -0.012 0.000 2.629 191 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 191 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 191 G C -3.194 171.714 174.900 0.013 0.000 1.232 191 G CA -0.788 44.311 45.100 -0.002 0.000 0.803 191 G HN -0.037 nan 8.290 nan 0.000 0.638 192 P HA 0.371 nan 4.420 nan 0.000 0.276 192 P C -0.924 176.395 177.300 0.032 0.000 1.230 192 P CA -0.009 63.158 63.100 0.111 0.000 0.776 192 P CB 1.255 33.089 31.700 0.223 0.000 0.888 193 K N 3.742 124.167 120.400 0.042 0.000 2.358 193 K HA 0.466 4.787 4.320 0.000 0.000 0.260 193 K C 0.078 176.674 176.600 -0.006 0.000 0.956 193 K CA -0.801 55.481 56.287 -0.008 0.000 0.834 193 K CB 1.603 34.092 32.500 -0.019 0.000 1.102 193 K HN 0.491 nan 8.250 nan 0.000 0.431 194 I N 3.896 124.443 120.570 -0.039 0.000 2.352 194 I HA 0.092 4.262 4.170 0.000 0.000 0.290 194 I C -0.023 176.083 176.117 -0.019 0.000 1.036 194 I CA -0.956 60.325 61.300 -0.032 0.000 1.336 194 I CB 0.354 38.325 38.000 -0.048 0.000 1.407 194 I HN 0.093 nan 8.210 nan 0.000 0.497 195 L N 8.345 129.563 121.223 -0.009 0.000 2.313 195 L HA 0.358 4.698 4.340 0.000 0.000 0.282 195 L C 0.186 177.066 176.870 0.016 0.000 1.092 195 L CA 0.010 54.853 54.840 0.006 0.000 0.831 195 L CB 1.042 43.111 42.059 0.017 0.000 1.159 195 L HN 0.435 nan 8.230 nan 0.000 0.442 196 V N 0.573 120.510 119.914 0.038 0.000 3.001 196 V HA 1.001 5.121 4.120 0.000 0.000 0.314 196 V C -0.360 175.791 176.094 0.095 0.000 1.099 196 V CA -0.614 61.724 62.300 0.065 0.000 0.989 196 V CB 2.019 33.873 31.823 0.051 0.000 1.040 196 V HN 0.708 nan 8.190 nan 0.000 0.434 197 S N 0.919 116.692 115.700 0.123 0.000 2.547 197 S HA 0.652 5.122 4.470 0.000 0.000 0.270 197 S C -0.331 174.214 174.600 -0.091 0.000 1.150 197 S CA -0.702 57.540 58.200 0.069 0.000 0.850 197 S CB 2.265 65.534 63.200 0.115 0.000 1.118 197 S HN 0.885 nan 8.310 nan 0.000 0.461 198 R N 0.759 121.103 120.500 -0.260 0.000 2.549 198 R HA 0.311 4.652 4.340 0.000 0.000 0.344 198 R C 1.635 177.683 176.300 -0.420 0.000 0.979 198 R CA -0.090 55.508 56.100 -0.838 0.000 1.140 198 R CB 0.390 30.256 30.300 -0.725 0.000 1.377 198 R HN 0.615 nan 8.270 nan 0.000 0.541 199 R N -0.131 120.297 120.500 -0.120 0.000 2.221 199 R HA 0.219 4.559 4.340 0.000 0.000 0.195 199 R C 0.354 176.672 176.300 0.030 0.000 0.956 199 R CA 0.104 56.202 56.100 -0.004 0.000 1.064 199 R CB 0.556 30.868 30.300 0.021 0.000 1.049 199 R HN -0.080 nan 8.270 nan 0.000 0.534 200 V N 3.345 123.272 119.914 0.022 0.000 2.901 200 V HA 0.016 4.137 4.120 0.000 0.000 0.307 200 V C -1.378 174.712 176.094 -0.007 0.000 1.084 200 V CA -0.893 61.407 62.300 -0.001 0.000 1.184 200 V CB 1.668 33.481 31.823 -0.015 0.000 0.941 200 V HN 0.325 nan 8.190 nan 0.000 0.493 201 P HA -0.101 nan 4.420 nan 0.000 0.221 201 P C 0.999 178.232 177.300 -0.112 0.000 1.150 201 P CA 0.915 63.993 63.100 -0.036 0.000 0.800 201 P CB 0.366 32.048 31.700 -0.029 0.000 0.787 202 E N -1.000 119.032 120.200 -0.280 0.000 2.338 202 E HA -0.106 4.244 4.350 0.000 0.000 0.197 202 E C 1.640 177.972 176.600 -0.447 0.000 1.007 202 E CA 0.492 56.610 56.400 -0.470 0.000 0.849 202 E CB -1.107 28.051 29.700 -0.902 0.000 0.774 202 E HN 0.309 nan 8.360 nan 0.000 0.506 203 F N 0.158 119.857 119.950 -0.418 0.000 2.102 203 F HA -0.245 4.282 4.527 0.000 0.000 0.298 203 F C 1.877 177.646 175.800 -0.050 0.000 1.105 203 F CA 1.020 58.937 58.000 -0.139 0.000 1.239 203 F CB -0.005 38.974 39.000 -0.035 0.000 0.991 203 F HN -0.125 nan 8.300 nan 0.000 0.474 204 V N 1.203 121.024 119.914 -0.154 0.000 2.332 204 V HA -0.339 3.781 4.120 0.000 0.000 0.248 204 V C 2.332 178.305 176.094 -0.202 0.000 1.055 204 V CA 2.134 64.308 62.300 -0.211 0.000 1.038 204 V CB -0.680 31.109 31.823 -0.057 0.000 0.651 204 V HN 0.402 nan 8.190 nan 0.000 0.450 205 I N 0.784 121.269 120.570 -0.143 0.000 2.163 205 I HA -0.199 3.971 4.170 0.000 0.000 0.243 205 I C 2.682 178.740 176.117 -0.099 0.000 1.085 205 I CA 1.822 63.063 61.300 -0.100 0.000 1.347 205 I CB -1.123 36.833 38.000 -0.074 0.000 1.044 205 I HN 0.416 nan 8.210 nan 0.000 0.408 206 G N 1.512 110.256 108.800 -0.093 0.000 2.476 206 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 206 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 206 G C 1.066 175.883 174.900 -0.139 0.000 1.164 206 G CA 0.408 45.490 45.100 -0.030 0.000 0.768 206 G HN 0.138 nan 8.290 nan 0.000 0.560 210 L N 1.695 122.894 121.223 -0.039 0.000 1.982 210 L HA -0.098 4.242 4.340 0.000 0.000 0.206 210 L C 1.683 178.536 176.870 -0.029 0.000 1.078 210 L CA 1.663 56.484 54.840 -0.032 0.000 0.749 210 L CB -0.229 41.808 42.059 -0.036 0.000 0.894 210 L HN 0.128 nan 8.230 nan 0.000 0.436 211 E N -0.212 119.966 120.200 -0.037 0.000 2.333 211 E HA -0.007 4.343 4.350 0.000 0.000 0.198 211 E C -0.070 176.515 176.600 -0.024 0.000 1.007 211 E CA 0.674 57.056 56.400 -0.029 0.000 0.845 211 E CB 0.023 29.703 29.700 -0.032 0.000 0.766 211 E HN 0.372 nan 8.360 nan 0.000 0.507 212 I N 0.058 120.612 120.570 -0.026 0.000 2.448 212 I HA 0.177 4.348 4.170 0.000 0.000 0.281 212 I C -2.018 174.088 176.117 -0.018 0.000 1.027 212 I CA -2.185 59.103 61.300 -0.021 0.000 1.111 212 I CB 2.187 40.174 38.000 -0.022 0.000 1.236 212 I HN -0.188 nan 8.210 nan 0.000 0.452 213 P HA -0.198 nan 4.420 nan 0.000 0.213 213 P C 1.266 178.559 177.300 -0.013 0.000 1.170 213 P CA 1.331 64.422 63.100 -0.013 0.000 0.898 213 P CB 0.109 31.803 31.700 -0.011 0.000 0.787 214 E N -0.247 119.946 120.200 -0.012 0.000 2.273 214 E HA -0.125 4.226 4.350 0.000 0.000 0.198 214 E C 1.847 178.439 176.600 -0.014 0.000 1.002 214 E CA 1.158 57.551 56.400 -0.011 0.000 0.828 214 E CB -1.454 28.241 29.700 -0.008 0.000 0.747 214 E HN 0.162 nan 8.360 nan 0.000 0.491 215 V N 1.113 121.017 119.914 -0.016 0.000 2.535 215 V HA -0.143 3.977 4.120 0.000 0.000 0.246 215 V C 2.399 178.481 176.094 -0.019 0.000 1.045 215 V CA 1.602 63.890 62.300 -0.020 0.000 1.058 215 V CB -0.309 31.500 31.823 -0.024 0.000 0.689 215 V HN 0.164 nan 8.190 nan 0.000 0.461 216 E N 1.248 121.438 120.200 -0.018 0.000 2.051 216 E HA -0.181 4.169 4.350 0.000 0.000 0.192 216 E C 1.841 178.432 176.600 -0.015 0.000 0.991 216 E CA 1.948 58.339 56.400 -0.016 0.000 0.799 216 E CB -0.446 29.244 29.700 -0.015 0.000 0.748 216 E HN 0.715 nan 8.360 nan 0.000 0.449 217 N N -1.418 117.273 118.700 -0.014 0.000 2.004 217 N HA -0.111 4.629 4.740 0.000 0.000 0.196 217 N C 1.096 176.597 175.510 -0.015 0.000 1.064 217 N CA 1.338 54.380 53.050 -0.014 0.000 0.855 217 N CB -0.177 38.303 38.487 -0.012 0.000 1.056 217 N HN 0.372 nan 8.380 nan 0.000 0.423 218 G N -1.243 107.547 108.800 -0.017 0.000 2.870 218 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 218 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 218 G C 0.637 175.526 174.900 -0.019 0.000 0.973 218 G CA -0.267 44.821 45.100 -0.020 0.000 0.807 218 G HN 0.086 nan 8.290 nan 0.000 0.573 219 I N 0.948 121.509 120.570 -0.014 0.000 2.567 219 I HA 0.071 4.241 4.170 0.000 0.000 0.257 219 I C 0.925 177.037 176.117 -0.009 0.000 1.184 219 I CA 1.070 62.364 61.300 -0.010 0.000 1.451 219 I CB -0.736 37.260 38.000 -0.007 0.000 1.089 219 I HN 0.047 nan 8.210 nan 0.000 0.441 220 V N 1.480 121.386 119.914 -0.013 0.000 2.483 220 V HA 0.290 4.411 4.120 0.000 0.000 0.297 220 V C -0.004 176.076 176.094 -0.023 0.000 1.027 220 V CA -0.851 61.442 62.300 -0.012 0.000 0.855 220 V CB 2.541 34.359 31.823 -0.008 0.000 0.995 220 V HN 0.192 nan 8.190 nan 0.000 0.424 221 E N 4.386 124.566 120.200 -0.033 0.000 2.191 221 E HA 0.569 4.920 4.350 0.000 0.000 0.274 221 E C -1.078 175.480 176.600 -0.071 0.000 0.948 221 E CA -0.756 55.608 56.400 -0.059 0.000 0.802 221 E CB 1.679 31.329 29.700 -0.082 0.000 1.137 221 E HN 0.640 nan 8.360 nan 0.000 0.397 222 I N 5.570 126.091 120.570 -0.080 0.000 2.287 222 I HA 0.095 4.265 4.170 0.000 0.000 0.290 222 I C 1.154 177.182 176.117 -0.148 0.000 1.069 222 I CA -0.431 60.821 61.300 -0.081 0.000 1.237 222 I CB 0.859 38.826 38.000 -0.055 0.000 1.418 222 I HN 0.485 nan 8.210 nan 0.000 0.481 223 K N 4.617 124.879 120.400 -0.231 0.000 2.062 223 K HA 0.177 4.497 4.320 0.000 0.000 0.205 223 K C 0.593 177.019 176.600 -0.290 0.000 1.051 223 K CA 0.655 56.654 56.287 -0.481 0.000 0.941 223 K CB 0.206 32.043 32.500 -1.105 0.000 0.719 223 K HN 0.656 nan 8.250 nan 0.000 0.440 224 A N 0.524 123.294 122.820 -0.084 0.000 2.606 224 A HA 0.717 5.037 4.320 0.000 0.000 0.293 224 A C -1.515 176.102 177.584 0.053 0.000 1.082 224 A CA -0.671 51.386 52.037 0.034 0.000 0.685 224 A CB 1.624 20.730 19.000 0.176 0.000 1.284 224 A HN 0.160 nan 8.150 nan 0.000 0.408 225 I N -0.303 120.295 120.570 0.046 0.000 2.918 225 I HA 0.745 4.915 4.170 0.000 0.000 0.301 225 I C -1.000 175.141 176.117 0.040 0.000 1.312 225 I CA -0.651 60.670 61.300 0.036 0.000 1.007 225 I CB 2.170 40.174 38.000 0.007 0.000 1.281 225 I HN 1.231 nan 8.210 nan 0.000 0.440 226 A N 5.624 128.468 122.820 0.040 0.000 2.429 226 A HA 0.798 5.118 4.320 0.000 0.000 0.289 226 A C -1.253 176.351 177.584 0.034 0.000 1.043 226 A CA -0.558 51.503 52.037 0.039 0.000 0.722 226 A CB 1.498 20.527 19.000 0.049 0.000 1.243 226 A HN 0.728 nan 8.150 nan 0.000 0.415 227 R N 1.639 122.158 120.500 0.031 0.000 2.621 227 R HA 0.643 4.983 4.340 0.000 0.000 0.292 227 R C -1.243 175.078 176.300 0.035 0.000 0.969 227 R CA -0.178 55.943 56.100 0.035 0.000 0.887 227 R CB 1.540 31.863 30.300 0.037 0.000 1.180 227 R HN 0.623 nan 8.270 nan 0.000 0.450 228 E N 5.626 125.849 120.200 0.038 0.000 2.489 228 E HA 0.250 4.600 4.350 0.000 0.000 0.232 228 E C -2.293 174.333 176.600 0.043 0.000 0.990 228 E CA -2.418 54.003 56.400 0.036 0.000 0.768 228 E CB 1.604 31.323 29.700 0.032 0.000 1.270 228 E HN 0.512 nan 8.360 nan 0.000 0.423 229 P HA -0.126 nan 4.420 nan 0.000 0.260 229 P C 0.814 178.148 177.300 0.056 0.000 1.172 229 P CA 1.323 64.459 63.100 0.058 0.000 0.760 229 P CB 0.961 32.694 31.700 0.054 0.000 0.773 230 G N 2.105 110.944 108.800 0.064 0.000 2.317 230 G HA2 -0.322 3.638 3.960 0.000 0.000 0.227 230 G HA3 -0.322 3.638 3.960 0.000 0.000 0.227 230 G C 0.655 175.585 174.900 0.050 0.000 1.042 230 G CA 0.433 45.569 45.100 0.060 0.000 0.623 230 G HN 0.601 nan 8.290 nan 0.000 0.509 231 V N -2.018 117.923 119.914 0.044 0.000 2.721 231 V HA 0.756 4.876 4.120 0.000 0.000 0.236 231 V C 0.713 176.829 176.094 0.037 0.000 1.116 231 V CA 1.608 63.930 62.300 0.037 0.000 1.148 231 V CB 0.432 32.273 31.823 0.031 0.000 0.886 231 V HN 0.886 nan 8.190 nan 0.000 0.490 232 R N -0.746 119.777 120.500 0.038 0.000 2.634 232 R HA 0.548 4.888 4.340 0.000 0.000 0.263 232 R C -1.735 174.588 176.300 0.038 0.000 1.060 232 R CA -0.031 56.091 56.100 0.036 0.000 0.898 232 R CB 2.131 32.449 30.300 0.029 0.000 1.253 232 R HN 0.427 nan 8.270 nan 0.000 0.461 233 T N 3.015 117.590 114.554 0.036 0.000 2.861 233 T HA 0.442 4.792 4.350 0.000 0.000 0.287 233 T C -1.128 173.589 174.700 0.029 0.000 1.003 233 T CA -0.711 61.410 62.100 0.034 0.000 0.977 233 T CB 1.585 70.474 68.868 0.036 0.000 0.996 233 T HN 0.354 nan 8.240 nan 0.000 0.448 234 K N 1.697 122.116 120.400 0.032 0.000 2.292 234 K HA 0.762 5.082 4.320 0.000 0.000 0.257 234 K C -1.471 175.153 176.600 0.040 0.000 0.940 234 K CA -0.791 55.517 56.287 0.034 0.000 0.811 234 K CB 2.378 34.900 32.500 0.038 0.000 1.120 234 K HN 0.320 nan 8.250 nan 0.000 0.428 235 V N 2.174 122.112 119.914 0.040 0.000 2.686 235 V HA 0.686 4.806 4.120 0.000 0.000 0.306 235 V C -1.456 174.679 176.094 0.068 0.000 1.065 235 V CA -0.499 61.828 62.300 0.044 0.000 0.894 235 V CB 1.751 33.585 31.823 0.019 0.000 1.004 235 V HN 0.889 nan 8.190 nan 0.000 0.424 236 A N 6.183 129.069 122.820 0.109 0.000 2.292 236 A HA 0.900 5.221 4.320 0.000 0.000 0.319 236 A C -0.480 177.185 177.584 0.134 0.000 1.206 236 A CA -0.074 52.072 52.037 0.182 0.000 0.835 236 A CB 1.405 20.634 19.000 0.382 0.000 1.164 236 A HN 1.830 nan 8.150 nan 0.000 0.505 237 V N -1.316 118.678 119.914 0.132 0.000 3.141 237 V HA 1.034 5.154 4.120 0.000 0.000 0.312 237 V C -0.180 175.979 176.094 0.108 0.000 1.157 237 V CA -0.382 61.960 62.300 0.070 0.000 1.041 237 V CB 1.359 33.202 31.823 0.033 0.000 1.071 237 V HN 2.046 nan 8.190 nan 0.000 0.441 238 A N 1.280 124.131 122.820 0.052 0.000 2.572 238 A HA 0.905 5.226 4.320 0.000 0.000 0.295 238 A C -0.389 177.212 177.584 0.028 0.000 1.072 238 A CA -0.073 52.006 52.037 0.070 0.000 0.691 238 A CB 1.728 20.783 19.000 0.092 0.000 1.291 238 A HN 2.141 nan 8.150 nan 0.000 0.404 239 S N 0.189 115.909 115.700 0.034 0.000 2.442 239 S HA 0.330 4.800 4.470 0.000 0.000 0.297 239 S C -0.012 174.596 174.600 0.014 0.000 1.131 239 S CA -0.566 57.644 58.200 0.017 0.000 1.092 239 S CB 0.694 63.905 63.200 0.018 0.000 0.998 239 S HN 0.630 nan 8.310 nan 0.000 0.478 240 N N 1.539 120.240 118.700 0.001 0.000 2.449 240 N HA 0.054 4.795 4.740 0.000 0.000 0.191 240 N C -0.776 174.735 175.510 0.003 0.000 1.161 240 N CA 0.237 53.286 53.050 -0.001 0.000 0.863 240 N CB 0.221 38.702 38.487 -0.012 0.000 0.980 240 N HN 0.632 nan 8.380 nan 0.000 0.458 241 D N -0.359 120.045 120.400 0.006 0.000 2.476 241 D HA 0.118 4.758 4.640 0.000 0.000 0.251 241 D C -2.149 174.156 176.300 0.009 0.000 1.291 241 D CA -2.123 51.880 54.000 0.006 0.000 0.939 241 D CB 1.774 42.575 40.800 0.002 0.000 1.221 241 D HN -0.062 nan 8.370 nan 0.000 0.567 242 P HA -0.028 nan 4.420 nan 0.000 0.236 242 P C 0.484 177.790 177.300 0.010 0.000 1.172 242 P CA 0.531 63.639 63.100 0.013 0.000 0.759 242 P CB 0.358 32.066 31.700 0.013 0.000 0.843 243 N N -0.293 118.412 118.700 0.007 0.000 2.392 243 N HA 0.042 4.782 4.740 0.000 0.000 0.177 243 N C 0.331 175.844 175.510 0.005 0.000 1.066 243 N CA 0.001 53.054 53.050 0.005 0.000 0.895 243 N CB 0.484 38.973 38.487 0.003 0.000 0.988 243 N HN 0.066 nan 8.380 nan 0.000 0.457 244 V N -0.786 119.131 119.914 0.006 0.000 2.417 244 V HA 0.340 4.460 4.120 0.000 0.000 0.291 244 V C -0.526 175.573 176.094 0.009 0.000 1.024 244 V CA -1.056 61.247 62.300 0.005 0.000 0.861 244 V CB 1.726 33.551 31.823 0.003 0.000 0.985 244 V HN -0.076 nan 8.190 nan 0.000 0.436 245 D N 5.908 126.312 120.400 0.008 0.000 2.343 245 D HA 0.317 4.958 4.640 0.000 0.000 0.255 245 D C -1.682 174.625 176.300 0.013 0.000 1.187 245 D CA -1.721 52.285 54.000 0.011 0.000 0.875 245 D CB 2.221 43.026 40.800 0.009 0.000 1.136 245 D HN 0.366 nan 8.370 nan 0.000 0.469 246 P HA -0.171 nan 4.420 nan 0.000 0.213 246 P C 1.704 179.013 177.300 0.016 0.000 1.170 246 P CA 0.724 63.836 63.100 0.020 0.000 0.902 246 P CB 0.261 31.982 31.700 0.036 0.000 0.789 247 I N -0.526 120.055 120.570 0.018 0.000 2.179 247 I HA -0.139 4.031 4.170 0.000 0.000 0.242 247 I C 2.500 178.621 176.117 0.007 0.000 1.088 247 I CA 2.108 63.416 61.300 0.013 0.000 1.357 247 I CB -2.320 35.688 38.000 0.013 0.000 1.051 247 I HN 0.031 nan 8.210 nan 0.000 0.409 248 G N 0.624 109.428 108.800 0.007 0.000 2.440 248 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 248 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 248 G C 1.832 176.733 174.900 0.001 0.000 1.154 248 G CA 1.039 46.142 45.100 0.003 0.000 0.767 248 G HN 0.505 nan 8.290 nan 0.000 0.552 249 A N -0.329 122.493 122.820 0.002 0.000 1.972 249 A HA -0.026 4.294 4.320 0.000 0.000 0.219 249 A C 2.515 180.096 177.584 -0.004 0.000 1.169 249 A CA 1.749 53.785 52.037 -0.001 0.000 0.635 249 A CB -0.720 18.279 19.000 -0.001 0.000 0.810 249 A HN 0.438 nan 8.150 nan 0.000 0.446 250 C N -0.695 118.603 119.300 -0.002 0.000 2.492 250 C HA 0.085 4.545 4.460 0.000 0.000 0.279 250 C C 2.474 177.461 174.990 -0.005 0.000 1.335 250 C CA 0.254 59.269 59.018 -0.005 0.000 1.734 250 C CB -0.868 26.871 27.740 -0.002 0.000 2.027 250 C HN 0.561 nan 8.230 nan 0.000 0.496 251 I N 0.940 121.508 120.570 -0.002 0.000 2.233 251 I HA 0.117 4.287 4.170 0.000 0.000 0.243 251 I C 1.651 177.766 176.117 -0.003 0.000 1.093 251 I CA 2.156 63.455 61.300 -0.002 0.000 1.380 251 I CB -2.054 35.946 38.000 0.000 0.000 1.067 251 I HN 0.510 nan 8.210 nan 0.000 0.413 252 G N 1.936 110.734 108.800 -0.003 0.000 2.795 252 G HA2 -0.182 3.778 3.960 0.000 0.000 0.664 252 G HA3 -0.182 3.778 3.960 0.000 0.000 0.664 252 G C 0.061 174.959 174.900 -0.003 0.000 1.381 252 G CA -0.204 44.894 45.100 -0.004 0.000 0.853 252 G HN 0.496 nan 8.290 nan 0.000 0.545 253 E N 0.627 120.826 120.200 -0.003 0.000 2.734 253 E HA 0.288 4.638 4.350 0.000 0.000 0.235 253 E C 1.285 177.884 176.600 -0.002 0.000 1.107 253 E CA 0.830 57.229 56.400 -0.002 0.000 0.951 253 E CB -0.534 29.165 29.700 -0.003 0.000 0.955 253 E HN 2.605 nan 8.360 nan 0.000 0.515 254 G N 3.269 112.068 108.800 -0.001 0.000 2.225 254 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 254 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 254 G C 0.954 175.853 174.900 -0.001 0.000 1.024 254 G CA 0.546 45.645 45.100 -0.001 0.000 0.784 254 G HN 1.632 nan 8.290 nan 0.000 0.507 255 G N -1.278 107.522 108.800 -0.001 0.000 2.179 255 G HA2 -0.051 3.909 3.960 0.000 0.000 0.257 255 G HA3 -0.051 3.909 3.960 0.000 0.000 0.257 255 G C 1.591 176.490 174.900 -0.002 0.000 1.010 255 G CA 1.682 46.781 45.100 -0.001 0.000 0.736 255 G HN 2.272 nan 8.290 nan 0.000 0.513 256 S N -0.679 115.020 115.700 -0.003 0.000 2.423 256 S HA -0.013 4.457 4.470 0.000 0.000 0.231 256 S C 2.175 176.772 174.600 -0.005 0.000 1.014 256 S CA 1.287 59.486 58.200 -0.003 0.000 0.965 256 S CB -0.156 63.042 63.200 -0.003 0.000 0.785 256 S HN 0.696 nan 8.310 nan 0.000 0.495 257 R N 1.021 121.517 120.500 -0.007 0.000 2.062 257 R HA 0.124 4.464 4.340 0.000 0.000 0.229 257 R C 2.205 178.498 176.300 -0.012 0.000 1.128 257 R CA 1.558 57.652 56.100 -0.011 0.000 0.960 257 R CB -0.733 29.559 30.300 -0.012 0.000 0.855 257 R HN 0.529 nan 8.270 nan 0.000 0.432 258 I N 0.644 121.209 120.570 -0.009 0.000 2.493 258 I HA -0.057 4.113 4.170 0.000 0.000 0.254 258 I C 2.455 178.569 176.117 -0.005 0.000 1.160 258 I CA 1.189 62.484 61.300 -0.009 0.000 1.445 258 I CB -0.672 37.325 38.000 -0.004 0.000 1.086 258 I HN 0.015 nan 8.210 nan 0.000 0.433 259 A N 1.361 124.179 122.820 -0.003 0.000 1.883 259 A HA -0.119 4.201 4.320 0.000 0.000 0.217 259 A C 2.585 180.169 177.584 0.001 0.000 1.186 259 A CA 2.329 54.367 52.037 0.000 0.000 0.624 259 A CB -1.200 17.800 19.000 0.000 0.000 0.822 259 A HN 0.478 nan 8.150 nan 0.000 0.444 260 A N -0.477 122.341 122.820 -0.003 0.000 1.930 260 A HA -0.011 4.309 4.320 0.000 0.000 0.217 260 A C 2.124 179.705 177.584 -0.005 0.000 1.175 260 A CA 1.442 53.478 52.037 -0.003 0.000 0.627 260 A CB -0.572 18.423 19.000 -0.007 0.000 0.815 260 A HN 0.489 nan 8.150 nan 0.000 0.443 261 I N -0.339 120.222 120.570 -0.016 0.000 2.113 261 I HA -0.275 3.896 4.170 0.000 0.000 0.238 261 I C 2.407 178.524 176.117 -0.000 0.000 1.070 261 I CA 1.317 62.600 61.300 -0.027 0.000 1.332 261 I CB -0.406 37.569 38.000 -0.041 0.000 1.044 261 I HN 0.274 nan 8.210 nan 0.000 0.402 262 L N 0.309 121.535 121.223 0.006 0.000 2.043 262 L HA -0.285 4.055 4.340 0.000 0.000 0.212 262 L C 2.573 179.461 176.870 0.029 0.000 1.075 262 L CA 1.385 56.237 54.840 0.020 0.000 0.752 262 L CB -0.556 41.512 42.059 0.015 0.000 0.891 262 L HN 0.185 nan 8.230 nan 0.000 0.432 263 K N 0.364 120.778 120.400 0.023 0.000 2.026 263 K HA -0.238 4.083 4.320 0.000 0.000 0.208 263 K C 2.008 178.633 176.600 0.041 0.000 1.048 263 K CA 1.462 57.764 56.287 0.025 0.000 0.929 263 K CB -0.155 32.356 32.500 0.017 0.000 0.713 263 K HN 0.063 nan 8.250 nan 0.000 0.439 264 E N 0.196 120.428 120.200 0.053 0.000 2.160 264 E HA -0.109 4.241 4.350 0.000 0.000 0.195 264 E C 1.289 177.977 176.600 0.146 0.000 0.991 264 E CA 1.155 57.614 56.400 0.098 0.000 0.810 264 E CB -0.108 29.655 29.700 0.106 0.000 0.742 264 E HN 0.360 nan 8.360 nan 0.000 0.466 265 L N 0.128 121.427 121.223 0.126 0.000 2.599 265 L HA 0.006 4.346 4.340 0.000 0.000 0.230 265 L C 0.716 177.638 176.870 0.088 0.000 1.141 265 L CA -0.183 54.742 54.840 0.142 0.000 0.877 265 L CB -0.227 41.902 42.059 0.117 0.000 1.009 265 L HN -0.011 nan 8.230 nan 0.000 0.447 266 K N -0.489 119.949 120.400 0.062 0.000 1.867 266 K HA -0.281 4.039 4.320 0.000 0.000 0.140 266 K C 1.320 177.945 176.600 0.041 0.000 1.408 266 K CA 1.589 57.900 56.287 0.041 0.000 0.461 266 K CB -1.838 30.683 32.500 0.035 0.000 0.594 266 K HN 0.234 nan 8.250 nan 0.000 0.888 267 G N 1.485 110.309 108.800 0.041 0.000 2.509 267 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 267 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 267 G C 0.544 175.469 174.900 0.041 0.000 1.124 267 G CA 0.837 45.960 45.100 0.037 0.000 0.776 267 G HN 0.501 nan 8.290 nan 0.000 0.547 268 E N 0.777 121.009 120.200 0.052 0.000 2.529 268 E HA 0.071 4.421 4.350 0.000 0.000 0.259 268 E C 0.045 176.671 176.600 0.044 0.000 0.966 268 E CA 0.143 56.575 56.400 0.054 0.000 0.937 268 E CB 0.331 30.075 29.700 0.073 0.000 0.923 268 E HN 0.189 nan 8.360 nan 0.000 0.468 269 K N 3.141 123.563 120.400 0.037 0.000 2.218 269 K HA 0.291 4.612 4.320 0.000 0.000 0.276 269 K C -0.690 175.927 176.600 0.030 0.000 1.022 269 K CA -0.621 55.683 56.287 0.029 0.000 0.946 269 K CB 0.773 33.288 32.500 0.025 0.000 1.000 269 K HN 0.234 nan 8.250 nan 0.000 0.468 270 L N 2.711 123.948 121.223 0.023 0.000 2.406 270 L HA 0.341 4.682 4.340 0.000 0.000 0.272 270 L C -1.580 175.299 176.870 0.016 0.000 0.980 270 L CA -0.260 54.592 54.840 0.020 0.000 0.831 270 L CB 1.710 43.777 42.059 0.014 0.000 1.253 270 L HN 0.513 nan 8.230 nan 0.000 0.406 271 D N 4.591 125.001 120.400 0.017 0.000 2.344 271 D HA 0.399 5.039 4.640 0.000 0.000 0.239 271 D C -0.811 175.501 176.300 0.019 0.000 1.064 271 D CA -0.062 53.948 54.000 0.016 0.000 0.829 271 D CB 2.587 43.397 40.800 0.017 0.000 1.129 271 D HN 0.256 nan 8.370 nan 0.000 0.506 272 V N 4.502 124.426 119.914 0.016 0.000 2.350 272 V HA 0.377 4.498 4.120 0.000 0.000 0.276 272 V C 0.124 176.233 176.094 0.025 0.000 1.028 272 V CA -0.628 61.684 62.300 0.020 0.000 0.860 272 V CB 1.139 32.970 31.823 0.013 0.000 0.990 272 V HN 0.342 nan 8.190 nan 0.000 0.453 273 L N 2.399 123.645 121.223 0.039 0.000 2.350 273 L HA 0.732 5.072 4.340 0.000 0.000 0.260 273 L C -0.541 176.370 176.870 0.068 0.000 1.015 273 L CA -1.088 53.776 54.840 0.040 0.000 0.821 273 L CB 1.919 43.994 42.059 0.027 0.000 1.370 273 L HN 0.417 nan 8.230 nan 0.000 0.416 274 K N 0.909 121.342 120.400 0.055 0.000 2.350 274 K HA 0.166 4.487 4.320 0.000 0.000 0.279 274 K C -0.791 175.884 176.600 0.125 0.000 1.027 274 K CA -0.054 56.284 56.287 0.086 0.000 0.969 274 K CB 0.978 33.506 32.500 0.047 0.000 0.954 274 K HN 0.595 nan 8.250 nan 0.000 0.474 275 W N 1.566 122.864 121.300 -0.004 0.000 2.183 275 W HA 0.186 4.846 4.660 0.000 0.000 0.348 275 W C -0.027 176.490 176.519 -0.002 0.000 1.257 275 W CA 0.311 57.656 57.345 -0.000 0.000 1.324 275 W CB 1.172 30.636 29.460 0.006 0.000 1.144 275 W HN 0.433 nan 8.180 nan 0.000 0.622 276 S N 2.422 117.646 115.700 -0.793 0.000 2.562 276 S HA 0.145 4.616 4.470 0.000 0.000 0.274 276 S C -0.024 173.920 174.600 -1.094 0.000 1.160 276 S CA -0.692 57.139 58.200 -0.615 0.000 0.933 276 S CB 1.056 64.029 63.200 -0.377 0.000 1.100 276 S HN 0.534 nan 8.310 nan 0.000 0.468 277 D N 1.787 121.858 120.400 -0.548 0.000 2.264 277 D HA -0.031 4.609 4.640 0.000 0.000 0.208 277 D C 0.173 176.320 176.300 -0.256 0.000 0.966 277 D CA 0.956 54.761 54.000 -0.326 0.000 0.864 277 D CB 0.006 40.825 40.800 0.032 0.000 0.933 277 D HN 0.628 nan 8.370 nan 0.000 0.499 278 D N 0.291 120.538 120.400 -0.255 0.000 2.374 278 D HA 0.052 4.692 4.640 0.000 0.000 0.240 278 D C -1.679 174.468 176.300 -0.255 0.000 1.229 278 D CA -2.118 51.771 54.000 -0.185 0.000 0.895 278 D CB 1.544 42.255 40.800 -0.149 0.000 1.046 278 D HN -0.108 nan 8.370 nan 0.000 0.498 279 P HA -0.213 nan 4.420 nan 0.000 0.216 279 P C 1.111 178.143 177.300 -0.445 0.000 1.157 279 P CA 1.633 64.552 63.100 -0.302 0.000 0.880 279 P CB 0.262 31.877 31.700 -0.142 0.000 0.791 280 K N -0.844 119.341 120.400 -0.359 0.000 2.074 280 K HA -0.204 4.116 4.320 0.000 0.000 0.209 280 K C 2.278 178.722 176.600 -0.259 0.000 1.048 280 K CA 1.235 57.332 56.287 -0.317 0.000 0.926 280 K CB -0.336 32.038 32.500 -0.210 0.000 0.713 280 K HN 0.175 nan 8.250 nan 0.000 0.444 281 Q N 0.621 120.282 119.800 -0.232 0.000 2.187 281 Q HA -0.014 4.327 4.340 0.000 0.000 0.199 281 Q C 2.110 177.972 176.000 -0.230 0.000 0.957 281 Q CA 0.658 56.342 55.803 -0.199 0.000 0.857 281 Q CB -0.052 28.584 28.738 -0.170 0.000 0.929 281 Q HN 0.375 nan 8.270 nan 0.000 0.453 282 L N 0.243 121.280 121.223 -0.310 0.000 1.976 282 L HA -0.216 4.124 4.340 0.000 0.000 0.209 282 L C 2.225 178.951 176.870 -0.239 0.000 1.071 282 L CA 1.253 55.895 54.840 -0.331 0.000 0.746 282 L CB -0.371 41.432 42.059 -0.426 0.000 0.890 282 L HN 0.178 nan 8.230 nan 0.000 0.432 283 I N 0.231 120.626 120.570 -0.290 0.000 2.145 283 I HA -0.367 3.803 4.170 0.000 0.000 0.244 283 I C 2.781 178.797 176.117 -0.168 0.000 1.075 283 I CA 1.523 62.673 61.300 -0.250 0.000 1.332 283 I CB -0.529 37.249 38.000 -0.369 0.000 1.033 283 I HN 0.371 nan 8.210 nan 0.000 0.410 284 A N 0.538 123.257 122.820 -0.168 0.000 1.978 284 A HA -0.218 4.102 4.320 0.000 0.000 0.220 284 A C 2.007 179.537 177.584 -0.091 0.000 1.170 284 A CA 2.011 53.977 52.037 -0.118 0.000 0.636 284 A CB -0.638 18.293 19.000 -0.114 0.000 0.810 284 A HN 0.442 nan 8.150 nan 0.000 0.448 285 N N 0.153 118.793 118.700 -0.099 0.000 2.331 285 N HA 0.006 4.746 4.740 0.000 0.000 0.180 285 N C 1.640 177.123 175.510 -0.044 0.000 1.019 285 N CA 1.277 54.287 53.050 -0.067 0.000 0.881 285 N CB -0.413 38.032 38.487 -0.071 0.000 0.972 285 N HN 0.467 nan 8.380 nan 0.000 0.435 286 A N 0.129 122.917 122.820 -0.053 0.000 2.119 286 A HA 0.122 4.442 4.320 0.000 0.000 0.216 286 A C 1.494 179.066 177.584 -0.021 0.000 1.152 286 A CA 0.306 52.328 52.037 -0.025 0.000 0.708 286 A CB -0.255 18.731 19.000 -0.024 0.000 0.805 286 A HN 0.198 nan 8.150 nan 0.000 0.460 287 L N -0.028 121.174 121.223 -0.034 0.000 2.779 287 L HA 0.299 4.639 4.340 0.000 0.000 0.239 287 L C 1.605 178.463 176.870 -0.019 0.000 1.245 287 L CA -0.004 54.821 54.840 -0.026 0.000 1.064 287 L CB -1.161 40.876 42.059 -0.036 0.000 1.350 287 L HN 0.511 nan 8.230 nan 0.000 0.455 288 A N 1.589 124.401 122.820 -0.014 0.000 5.389 288 A HA -0.300 4.020 4.320 0.000 0.000 0.356 288 A C -0.589 176.989 177.584 -0.010 0.000 1.646 288 A CA 1.783 53.815 52.037 -0.008 0.000 0.770 288 A CB -2.515 16.485 19.000 -0.001 0.000 1.478 288 A HN 0.527 nan 8.150 nan 0.000 0.424 289 P HA 0.230 nan 4.420 nan 0.000 0.223 289 P C 0.593 177.886 177.300 -0.011 0.000 1.144 289 P CA 1.576 64.671 63.100 -0.008 0.000 0.783 289 P CB -0.618 31.079 31.700 -0.004 0.000 0.771 290 A N -0.146 122.666 122.820 -0.013 0.000 2.445 290 A HA 0.323 4.644 4.320 0.000 0.000 0.242 290 A C 0.279 177.851 177.584 -0.020 0.000 1.075 290 A CA 0.280 52.308 52.037 -0.015 0.000 0.777 290 A CB -0.395 18.595 19.000 -0.016 0.000 1.013 290 A HN 0.080 nan 8.150 nan 0.000 0.493 291 T N 2.412 116.954 114.554 -0.020 0.000 2.738 291 T HA 0.423 4.773 4.350 0.000 0.000 0.298 291 T C 0.005 174.687 174.700 -0.029 0.000 0.962 291 T CA -0.186 61.899 62.100 -0.024 0.000 0.972 291 T CB 0.388 69.243 68.868 -0.020 0.000 0.928 291 T HN 0.416 nan 8.240 nan 0.000 0.474 292 V N 5.420 125.311 119.914 -0.038 0.000 2.649 292 V HA 0.298 4.418 4.120 0.000 0.000 0.292 292 V C 1.228 177.297 176.094 -0.042 0.000 1.055 292 V CA -0.115 62.159 62.300 -0.044 0.000 1.023 292 V CB 1.274 33.061 31.823 -0.059 0.000 0.992 292 V HN 0.855 nan 8.190 nan 0.000 0.480 293 I N 1.502 122.048 120.570 -0.040 0.000 2.729 293 I HA 0.227 4.397 4.170 0.000 0.000 0.256 293 I C 0.637 176.729 176.117 -0.042 0.000 1.115 293 I CA 0.725 62.004 61.300 -0.036 0.000 1.446 293 I CB 0.349 38.333 38.000 -0.028 0.000 1.176 293 I HN 0.646 nan 8.210 nan 0.000 0.446 294 E N -0.034 120.138 120.200 -0.048 0.000 2.375 294 E HA 0.412 4.762 4.350 0.000 0.000 0.280 294 E C -1.525 175.034 176.600 -0.068 0.000 0.972 294 E CA -0.488 55.879 56.400 -0.055 0.000 0.782 294 E CB 3.359 33.033 29.700 -0.042 0.000 1.229 294 E HN -0.239 nan 8.360 nan 0.000 0.439 295 V N 1.511 121.372 119.914 -0.089 0.000 2.435 295 V HA 0.295 4.416 4.120 0.000 0.000 0.290 295 V C -0.236 175.803 176.094 -0.091 0.000 1.030 295 V CA -0.596 61.636 62.300 -0.113 0.000 0.881 295 V CB 1.545 33.257 31.823 -0.184 0.000 0.983 295 V HN 0.658 nan 8.190 nan 0.000 0.445 296 E N 4.743 124.902 120.200 -0.067 0.000 2.063 296 E HA 0.374 4.724 4.350 0.000 0.000 0.265 296 E C -0.024 176.568 176.600 -0.013 0.000 0.919 296 E CA -0.637 55.744 56.400 -0.033 0.000 0.756 296 E CB 0.899 30.590 29.700 -0.015 0.000 1.120 296 E HN 0.793 nan 8.360 nan 0.000 0.414 297 I N 3.786 124.355 120.570 -0.002 0.000 2.366 297 I HA 0.118 4.288 4.170 0.000 0.000 0.302 297 I C 0.358 176.548 176.117 0.120 0.000 1.194 297 I CA -0.380 60.971 61.300 0.086 0.000 1.667 297 I CB -0.488 37.583 38.000 0.117 0.000 1.501 297 I HN 0.463 nan 8.210 nan 0.000 0.776 298 L N 1.408 122.694 121.223 0.105 0.000 2.919 298 L HA 0.543 4.883 4.340 0.000 0.000 0.242 298 L C -0.359 176.566 176.870 0.091 0.000 1.366 298 L CA 0.531 55.419 54.840 0.080 0.000 1.212 298 L CB -0.550 41.543 42.059 0.056 0.000 1.604 298 L HN 0.499 nan 8.230 nan 0.000 0.433 299 D N 0.575 121.045 120.400 0.116 0.000 3.396 299 D HA -0.085 4.555 4.640 0.000 0.000 0.127 299 D C 0.242 176.585 176.300 0.071 0.000 0.908 299 D CA -0.027 54.017 54.000 0.074 0.000 1.954 299 D CB 0.086 40.915 40.800 0.048 0.000 0.697 299 D HN 0.416 nan 8.370 nan 0.000 0.886 300 K N 0.668 121.113 120.400 0.076 0.000 2.589 300 K HA -0.078 4.242 4.320 0.000 0.000 0.192 300 K C 1.293 177.860 176.600 -0.055 0.000 1.029 300 K CA 0.886 57.213 56.287 0.067 0.000 1.031 300 K CB 0.495 33.049 32.500 0.090 0.000 0.821 300 K HN 0.129 nan 8.250 nan 0.000 0.502 301 E N 0.337 120.492 120.200 -0.075 0.000 2.110 301 E HA -0.011 4.339 4.350 0.000 0.000 0.194 301 E C 0.984 177.486 176.600 -0.163 0.000 0.944 301 E CA 0.781 57.122 56.400 -0.098 0.000 0.899 301 E CB -0.294 29.374 29.700 -0.052 0.000 0.907 301 E HN 0.100 nan 8.360 nan 0.000 0.473 302 N N 1.382 120.001 118.700 -0.135 0.000 2.421 302 N HA -0.032 4.708 4.740 0.000 0.000 0.201 302 N C -0.779 174.582 175.510 -0.247 0.000 1.198 302 N CA 0.234 53.194 53.050 -0.150 0.000 0.838 302 N CB -0.124 38.317 38.487 -0.077 0.000 1.011 302 N HN 0.185 nan 8.380 nan 0.000 0.463 303 K N -0.439 119.683 120.400 -0.464 0.000 3.689 303 K HA -0.197 4.123 4.320 0.000 0.000 0.276 303 K C -0.959 175.528 176.600 -0.188 0.000 0.932 303 K CA 0.475 56.178 56.287 -0.973 0.000 0.758 303 K CB -1.397 30.357 32.500 -1.243 0.000 1.500 303 K HN 0.314 nan 8.250 nan 0.000 0.448 304 A N 0.567 123.492 122.820 0.175 0.000 2.393 304 A HA 0.890 5.210 4.320 0.000 0.000 0.306 304 A C -0.662 177.149 177.584 0.379 0.000 1.050 304 A CA 0.080 52.295 52.037 0.297 0.000 0.724 304 A CB 1.961 21.035 19.000 0.123 0.000 1.248 304 A HN 0.551 nan 8.150 nan 0.000 0.424 305 A N 1.432 124.413 122.820 0.267 0.000 2.593 305 A HA 0.907 5.227 4.320 0.000 0.000 0.290 305 A C -0.593 177.020 177.584 0.048 0.000 1.126 305 A CA -0.697 51.412 52.037 0.121 0.000 0.695 305 A CB 1.281 20.266 19.000 -0.024 0.000 1.290 305 A HN 1.047 nan 8.150 nan 0.000 0.414 306 R N 0.494 120.999 120.500 0.008 0.000 2.480 306 R HA 0.656 4.996 4.340 0.000 0.000 0.306 306 R C -1.941 174.340 176.300 -0.030 0.000 0.958 306 R CA -0.320 55.778 56.100 -0.003 0.000 0.861 306 R CB 1.661 31.964 30.300 0.004 0.000 1.171 306 R HN 0.519 nan 8.270 nan 0.000 0.445 307 V N 6.247 126.142 119.914 -0.032 0.000 2.459 307 V HA 0.413 4.533 4.120 0.000 0.000 0.295 307 V C -0.209 175.866 176.094 -0.032 0.000 1.029 307 V CA -0.799 61.474 62.300 -0.046 0.000 0.874 307 V CB 1.677 33.467 31.823 -0.055 0.000 0.985 307 V HN 0.657 nan 8.190 nan 0.000 0.438 308 L N 5.927 127.129 121.223 -0.035 0.000 2.296 308 L HA 0.796 5.137 4.340 0.000 0.000 0.286 308 L C -0.306 176.547 176.870 -0.027 0.000 1.023 308 L CA -0.704 54.120 54.840 -0.026 0.000 0.812 308 L CB 1.745 43.790 42.059 -0.023 0.000 1.223 308 L HN 0.615 nan 8.230 nan 0.000 0.421 309 V N 1.254 121.155 119.914 -0.021 0.000 3.040 309 V HA 0.692 4.812 4.120 0.000 0.000 0.312 309 V C -2.740 173.345 176.094 -0.016 0.000 1.115 309 V CA -2.846 59.441 62.300 -0.020 0.000 0.998 309 V CB 1.893 33.705 31.823 -0.019 0.000 1.042 309 V HN 0.444 nan 8.190 nan 0.000 0.433 310 P HA 0.255 nan 4.420 nan 0.000 0.266 310 P C -2.228 175.067 177.300 -0.010 0.000 1.195 310 P CA -0.843 62.250 63.100 -0.012 0.000 0.768 310 P CB 0.135 31.828 31.700 -0.012 0.000 0.838 311 P HA -0.253 nan 4.420 nan 0.000 0.217 311 P C 1.409 178.706 177.300 -0.005 0.000 1.158 311 P CA 2.273 65.370 63.100 -0.006 0.000 0.887 311 P CB -0.605 31.092 31.700 -0.005 0.000 0.792 312 T N -4.111 110.440 114.554 -0.005 0.000 3.155 312 T HA -0.090 4.260 4.350 0.000 0.000 0.264 312 T C 1.240 175.937 174.700 -0.005 0.000 1.160 312 T CA 0.824 62.921 62.100 -0.005 0.000 1.075 312 T CB -0.697 68.168 68.868 -0.004 0.000 0.921 312 T HN 0.235 nan 8.240 nan 0.000 0.533 313 Q N -0.442 119.354 119.800 -0.006 0.000 2.155 313 Q HA 0.357 4.698 4.340 0.000 0.000 0.220 313 Q C 1.240 177.236 176.000 -0.007 0.000 0.819 313 Q CA -0.300 55.499 55.803 -0.007 0.000 1.032 313 Q CB 0.516 29.248 28.738 -0.010 0.000 1.151 313 Q HN 0.370 nan 8.270 nan 0.000 0.487 314 L N 0.928 122.147 121.223 -0.006 0.000 2.005 314 L HA -0.164 4.176 4.340 0.000 0.000 0.207 314 L C 2.306 179.174 176.870 -0.003 0.000 1.072 314 L CA 2.436 57.273 54.840 -0.005 0.000 0.744 314 L CB -0.409 41.648 42.059 -0.004 0.000 0.895 314 L HN 0.202 nan 8.230 nan 0.000 0.433 315 S N -0.962 114.737 115.700 -0.001 0.000 2.423 315 S HA -0.168 4.303 4.470 0.000 0.000 0.231 315 S C 1.984 176.584 174.600 0.000 0.000 1.014 315 S CA 1.098 59.298 58.200 0.000 0.000 0.965 315 S CB -0.992 62.209 63.200 0.001 0.000 0.785 315 S HN 0.409 nan 8.310 nan 0.000 0.495 316 L N 2.023 123.245 121.223 -0.001 0.000 2.056 316 L HA 0.181 4.521 4.340 0.000 0.000 0.207 316 L C 2.627 179.496 176.870 -0.002 0.000 1.078 316 L CA 1.660 56.499 54.840 -0.001 0.000 0.749 316 L CB -1.041 41.016 42.059 -0.003 0.000 0.901 316 L HN 0.320 nan 8.230 nan 0.000 0.433 317 A N -0.291 122.526 122.820 -0.005 0.000 1.933 317 A HA -0.152 4.168 4.320 0.000 0.000 0.218 317 A C 2.241 179.823 177.584 -0.004 0.000 1.175 317 A CA 2.117 54.150 52.037 -0.007 0.000 0.628 317 A CB -0.821 18.172 19.000 -0.011 0.000 0.814 317 A HN 0.539 nan 8.150 nan 0.000 0.444 318 I N -1.259 119.311 120.570 -0.001 0.000 2.333 318 I HA 0.160 4.330 4.170 0.000 0.000 0.246 318 I C 1.394 177.514 176.117 0.006 0.000 1.106 318 I CA 0.866 62.168 61.300 0.003 0.000 1.411 318 I CB -0.615 37.387 38.000 0.004 0.000 1.082 318 I HN 0.519 nan 8.210 nan 0.000 0.420 319 G N 1.404 110.207 108.800 0.005 0.000 2.733 319 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 319 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 319 G C -0.558 174.347 174.900 0.009 0.000 1.373 319 G CA -0.909 44.195 45.100 0.007 0.000 0.838 319 G HN 0.211 nan 8.290 nan 0.000 0.588 320 K N 0.622 121.028 120.400 0.010 0.000 2.511 320 K HA 0.408 4.728 4.320 0.000 0.000 0.280 320 K C 1.603 178.210 176.600 0.011 0.000 1.008 320 K CA 1.419 57.712 56.287 0.010 0.000 1.050 320 K CB 0.192 32.699 32.500 0.011 0.000 0.889 320 K HN 2.281 nan 8.250 nan 0.000 0.484 321 G N 2.197 111.004 108.800 0.011 0.000 2.269 321 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 321 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 321 G C 0.901 175.809 174.900 0.012 0.000 1.008 321 G CA 0.878 45.985 45.100 0.011 0.000 0.774 321 G HN 1.296 nan 8.290 nan 0.000 0.511 322 G N -0.716 108.091 108.800 0.012 0.000 2.168 322 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 322 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 322 G C 1.217 176.126 174.900 0.015 0.000 0.997 322 G CA 1.436 46.544 45.100 0.012 0.000 0.708 322 G HN 1.832 nan 8.290 nan 0.000 0.520 323 Q N -0.601 119.208 119.800 0.015 0.000 2.291 323 Q HA -0.131 4.210 4.340 0.000 0.000 0.206 323 Q C 1.954 177.965 176.000 0.018 0.000 0.976 323 Q CA 1.623 57.437 55.803 0.018 0.000 0.875 323 Q CB -0.250 28.500 28.738 0.019 0.000 0.927 323 Q HN 0.482 nan 8.270 nan 0.000 0.450 324 N N 1.105 119.814 118.700 0.014 0.000 2.109 324 N HA -0.073 4.668 4.740 0.000 0.000 0.188 324 N C 1.740 177.257 175.510 0.013 0.000 1.034 324 N CA 1.841 54.899 53.050 0.012 0.000 0.846 324 N CB -0.357 38.134 38.487 0.007 0.000 1.010 324 N HN 0.392 nan 8.380 nan 0.000 0.425 325 A N 0.567 123.394 122.820 0.012 0.000 1.898 325 A HA -0.088 4.232 4.320 0.000 0.000 0.216 325 A C 2.229 179.827 177.584 0.024 0.000 1.181 325 A CA 1.319 53.364 52.037 0.014 0.000 0.620 325 A CB -0.624 18.383 19.000 0.012 0.000 0.819 325 A HN 0.363 nan 8.150 nan 0.000 0.442 326 R N -0.302 120.214 120.500 0.025 0.000 2.080 326 R HA -0.081 4.259 4.340 0.000 0.000 0.236 326 R C 1.964 178.286 176.300 0.036 0.000 1.137 326 R CA 1.749 57.868 56.100 0.031 0.000 0.943 326 R CB -0.447 29.869 30.300 0.027 0.000 0.846 326 R HN 0.495 nan 8.270 nan 0.000 0.431 327 L N 0.150 121.392 121.223 0.032 0.000 2.131 327 L HA -0.114 4.226 4.340 0.000 0.000 0.210 327 L C 2.571 179.465 176.870 0.041 0.000 1.092 327 L CA 1.144 56.005 54.840 0.036 0.000 0.759 327 L CB -0.387 41.690 42.059 0.031 0.000 0.903 327 L HN 0.383 nan 8.230 nan 0.000 0.435 328 A N -0.385 122.455 122.820 0.034 0.000 2.016 328 A HA -0.003 4.318 4.320 0.000 0.000 0.217 328 A C 2.490 180.107 177.584 0.054 0.000 1.162 328 A CA 1.246 53.302 52.037 0.032 0.000 0.662 328 A CB -0.399 18.606 19.000 0.008 0.000 0.812 328 A HN 0.372 nan 8.150 nan 0.000 0.450 329 A N 0.231 123.087 122.820 0.061 0.000 1.898 329 A HA -0.113 4.207 4.320 0.000 0.000 0.216 329 A C 2.084 179.730 177.584 0.103 0.000 1.181 329 A CA 1.711 53.803 52.037 0.092 0.000 0.620 329 A CB -0.367 18.679 19.000 0.077 0.000 0.819 329 A HN 0.497 nan 8.150 nan 0.000 0.442 330 K N -0.886 119.561 120.400 0.077 0.000 2.148 330 K HA -0.039 4.282 4.320 0.000 0.000 0.204 330 K C 1.854 178.507 176.600 0.088 0.000 1.050 330 K CA 1.192 57.523 56.287 0.073 0.000 0.942 330 K CB -0.265 32.267 32.500 0.054 0.000 0.724 330 K HN 0.392 nan 8.250 nan 0.000 0.446 331 L N 0.990 122.269 121.223 0.092 0.000 2.093 331 L HA -0.139 4.201 4.340 0.000 0.000 0.208 331 L C 2.241 179.205 176.870 0.157 0.000 1.085 331 L CA 1.928 56.834 54.840 0.110 0.000 0.755 331 L CB -0.490 41.625 42.059 0.094 0.000 0.904 331 L HN 0.273 nan 8.230 nan 0.000 0.435 332 T N -4.806 109.851 114.554 0.170 0.000 3.031 332 T HA 0.295 4.645 4.350 0.000 0.000 0.254 332 T C 1.588 176.497 174.700 0.348 0.000 1.060 332 T CA 0.491 62.746 62.100 0.259 0.000 1.135 332 T CB -0.022 68.981 68.868 0.226 0.000 0.896 332 T HN 0.551 nan 8.240 nan 0.000 0.472 333 G N 0.259 109.205 108.800 0.244 0.000 2.175 333 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 333 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 333 G C -0.227 174.750 174.900 0.128 0.000 0.982 333 G CA -0.198 44.989 45.100 0.144 0.000 0.641 333 G HN 0.537 nan 8.290 nan 0.000 0.527 334 W N 0.516 121.825 121.300 0.015 0.000 2.448 334 W HA 0.762 5.422 4.660 0.000 0.000 0.339 334 W C 0.347 176.869 176.519 0.005 0.000 1.124 334 W CA -0.980 56.368 57.345 0.007 0.000 1.262 334 W CB 0.884 30.342 29.460 -0.003 0.000 1.251 334 W HN -0.072 nan 8.180 nan 0.000 0.597 335 K N 3.031 123.589 120.400 0.263 0.000 2.258 335 K HA 0.448 4.768 4.320 0.000 0.000 0.284 335 K C -0.549 176.155 176.600 0.173 0.000 1.051 335 K CA -0.361 56.020 56.287 0.157 0.000 0.923 335 K CB 0.412 32.972 32.500 0.099 0.000 1.046 335 K HN 0.473 nan 8.250 nan 0.000 0.474 336 I N -0.756 119.880 120.570 0.110 0.000 2.608 336 I HA 0.543 4.713 4.170 0.000 0.000 0.295 336 I C -1.333 174.809 176.117 0.042 0.000 1.049 336 I CA -0.706 60.636 61.300 0.071 0.000 1.063 336 I CB 2.311 40.330 38.000 0.030 0.000 1.248 336 I HN 0.448 nan 8.210 nan 0.000 0.424 337 D N 5.924 126.342 120.400 0.030 0.000 2.492 337 D HA 0.546 5.186 4.640 0.000 0.000 0.248 337 D C -1.120 175.183 176.300 0.006 0.000 1.101 337 D CA -0.293 53.718 54.000 0.020 0.000 0.840 337 D CB 1.648 42.462 40.800 0.023 0.000 1.209 337 D HN 0.507 nan 8.370 nan 0.000 0.524 338 I N 3.575 124.146 120.570 0.002 0.000 2.396 338 I HA 0.373 4.543 4.170 0.000 0.000 0.292 338 I C 0.160 176.275 176.117 -0.004 0.000 0.999 338 I CA -0.224 61.073 61.300 -0.005 0.000 1.310 338 I CB 1.069 39.065 38.000 -0.007 0.000 1.404 338 I HN 0.141 nan 8.210 nan 0.000 0.496 339 K N 6.013 126.409 120.400 -0.008 0.000 2.502 339 K HA 0.514 4.835 4.320 0.000 0.000 0.257 339 K C -2.774 173.821 176.600 -0.009 0.000 0.938 339 K CA -1.974 54.309 56.287 -0.006 0.000 0.819 339 K CB 2.163 34.660 32.500 -0.004 0.000 1.333 339 K HN 0.072 nan 8.250 nan 0.000 0.434 340 P HA 0.200 nan 4.420 nan 0.000 0.280 340 P C -0.112 177.183 177.300 -0.008 0.000 1.244 340 P CA -0.644 62.451 63.100 -0.008 0.000 0.784 340 P CB 0.233 31.930 31.700 -0.006 0.000 0.913 344 L N 0.000 121.222 121.223 -0.002 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 344 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502