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 3cvo_1_B DATA FIRST_RESID 8 DATA SEQUENCE QXRPELTXPP AEAEALRXAY EEAEVILEYG SGGSTVVAAE LPGKHVTSVE DATA SEQUENCE SDRAWARXXK AWLAANPPAE GTEVNIVWTD IGPTGDWGHP VSDAKWRSYP DATA SEQUENCE DYPLAVWRTE GFRHPDVVLV DGRFRVGCAL ATAFSITRPV TLLFDDYSQR DATA SEQUENCE RWQHQVEEFL GAPLXIGRLA AFQVEPQPIP PGSLXQLIRT XTSP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.117 176.000 0.194 0.000 1.003 8 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 8 Q CB 0.000 28.816 28.738 0.129 0.000 1.108 11 P HA 0.095 nan 4.420 nan 0.000 0.267 11 P C -0.976 176.253 177.300 -0.118 0.000 1.209 11 P CA 0.047 63.019 63.100 -0.214 0.000 0.763 11 P CB 0.693 32.214 31.700 -0.298 0.000 0.816 12 E N 1.290 121.494 120.200 0.006 0.000 2.266 12 E HA 0.234 4.584 4.350 0.001 0.000 0.277 12 E C -0.492 176.119 176.600 0.019 0.000 1.018 12 E CA -0.982 55.420 56.400 0.004 0.000 0.840 12 E CB 0.801 30.514 29.700 0.022 0.000 1.082 12 E HN 0.259 nan 8.360 nan 0.000 0.395 13 L N 4.083 125.310 121.223 0.006 0.000 2.456 13 L HA 0.078 4.418 4.340 0.001 0.000 0.277 13 L C 0.269 177.147 176.870 0.012 0.000 1.124 13 L CA 0.449 55.296 54.840 0.012 0.000 0.880 13 L CB -0.293 41.766 42.059 -0.001 0.000 1.192 13 L HN 0.593 nan 8.230 nan 0.000 0.463 17 P HA -0.132 nan 4.420 nan 0.000 0.215 17 P C 1.190 178.487 177.300 -0.006 0.000 1.157 17 P CA 2.199 65.297 63.100 -0.004 0.000 0.868 17 P CB -0.180 31.520 31.700 -0.001 0.000 0.788 18 A N -0.137 122.680 122.820 -0.005 0.000 1.902 18 A HA -0.226 4.095 4.320 0.001 0.000 0.217 18 A C 2.116 179.694 177.584 -0.011 0.000 1.181 18 A CA 1.668 53.701 52.037 -0.007 0.000 0.623 18 A CB -1.092 17.905 19.000 -0.004 0.000 0.818 18 A HN 0.202 nan 8.150 nan 0.000 0.443 19 E N -0.206 119.990 120.200 -0.008 0.000 2.072 19 E HA -0.062 4.289 4.350 0.001 0.000 0.191 19 E C 2.331 178.914 176.600 -0.028 0.000 0.985 19 E CA 0.862 57.257 56.400 -0.009 0.000 0.801 19 E CB -0.303 29.401 29.700 0.006 0.000 0.750 19 E HN 0.600 nan 8.360 nan 0.000 0.452 20 A N 1.395 124.198 122.820 -0.028 0.000 1.940 20 A HA -0.258 4.063 4.320 0.001 0.000 0.219 20 A C 2.075 179.626 177.584 -0.055 0.000 1.176 20 A CA 1.794 53.804 52.037 -0.045 0.000 0.631 20 A CB -0.393 18.591 19.000 -0.027 0.000 0.814 20 A HN 0.134 nan 8.150 nan 0.000 0.446 21 E N 0.032 120.212 120.200 -0.034 0.000 2.106 21 E HA 0.002 4.352 4.350 0.001 0.000 0.192 21 E C 2.002 178.580 176.600 -0.037 0.000 0.984 21 E CA 1.342 57.725 56.400 -0.028 0.000 0.806 21 E CB -0.402 29.289 29.700 -0.014 0.000 0.750 21 E HN 0.481 nan 8.360 nan 0.000 0.458 22 A N 0.387 123.184 122.820 -0.040 0.000 1.898 22 A HA -0.110 4.211 4.320 0.001 0.000 0.216 22 A C 2.227 179.768 177.584 -0.072 0.000 1.181 22 A CA 1.369 53.383 52.037 -0.038 0.000 0.620 22 A CB -0.771 18.213 19.000 -0.028 0.000 0.819 22 A HN 0.383 nan 8.150 nan 0.000 0.442 23 L N -0.409 120.737 121.223 -0.127 0.000 2.017 23 L HA -0.070 4.271 4.340 0.001 0.000 0.208 23 L C 1.720 178.381 176.870 -0.348 0.000 1.073 23 L CA 1.234 55.902 54.840 -0.287 0.000 0.745 23 L CB -0.336 41.522 42.059 -0.336 0.000 0.894 23 L HN 0.367 nan 8.230 nan 0.000 0.432 27 Y N 1.812 122.130 120.300 0.031 0.000 2.242 27 Y HA -0.031 4.520 4.550 0.001 0.000 0.291 27 Y C 2.266 178.180 175.900 0.023 0.000 1.137 27 Y CA 1.427 59.544 58.100 0.027 0.000 1.181 27 Y CB -0.496 37.980 38.460 0.025 0.000 0.989 27 Y HN 0.551 nan 8.280 nan 0.000 0.527 28 E N -0.277 120.036 120.200 0.189 0.000 2.110 28 E HA -0.174 4.177 4.350 0.001 0.000 0.193 28 E C 1.867 178.515 176.600 0.081 0.000 0.988 28 E CA 1.119 57.583 56.400 0.107 0.000 0.804 28 E CB 0.008 29.755 29.700 0.078 0.000 0.745 28 E HN 0.435 nan 8.360 nan 0.000 0.458 29 E N 0.333 120.584 120.200 0.086 0.000 2.285 29 E HA 0.024 4.375 4.350 0.001 0.000 0.194 29 E C 0.533 177.168 176.600 0.059 0.000 0.997 29 E CA 0.192 56.631 56.400 0.065 0.000 0.845 29 E CB 0.122 29.860 29.700 0.063 0.000 0.782 29 E HN 0.099 nan 8.360 nan 0.000 0.491 30 A N 1.298 124.161 122.820 0.072 0.000 2.340 30 A HA 0.126 4.447 4.320 0.001 0.000 0.268 30 A C 1.087 178.677 177.584 0.010 0.000 1.100 30 A CA -0.175 51.888 52.037 0.043 0.000 0.803 30 A CB 0.900 19.926 19.000 0.043 0.000 1.043 30 A HN 0.084 nan 8.150 nan 0.000 0.488 31 E N 1.127 121.325 120.200 -0.002 0.000 2.201 31 E HA 0.154 4.505 4.350 0.001 0.000 0.193 31 E C -0.535 176.046 176.600 -0.030 0.000 0.957 31 E CA 0.485 56.876 56.400 -0.014 0.000 0.858 31 E CB 0.372 30.065 29.700 -0.013 0.000 0.816 31 E HN 0.446 nan 8.360 nan 0.000 0.475 32 V N 2.348 122.237 119.914 -0.042 0.000 2.448 32 V HA 0.394 4.515 4.120 0.001 0.000 0.295 32 V C -0.352 175.681 176.094 -0.102 0.000 1.025 32 V CA -0.549 61.712 62.300 -0.064 0.000 0.859 32 V CB 1.543 33.300 31.823 -0.110 0.000 0.988 32 V HN 0.134 nan 8.190 nan 0.000 0.431 33 I N 5.661 126.135 120.570 -0.160 0.000 2.465 33 I HA 0.506 4.676 4.170 0.001 0.000 0.291 33 I C -0.986 174.990 176.117 -0.235 0.000 1.014 33 I CA -0.729 60.422 61.300 -0.248 0.000 1.093 33 I CB 2.009 39.704 38.000 -0.509 0.000 1.267 33 I HN 0.411 nan 8.210 nan 0.000 0.431 34 L N 6.891 127.992 121.223 -0.204 0.000 2.349 34 L HA 0.561 4.902 4.340 0.001 0.000 0.278 34 L C -0.853 175.909 176.870 -0.180 0.000 0.996 34 L CA 0.067 54.748 54.840 -0.265 0.000 0.825 34 L CB 1.380 43.221 42.059 -0.363 0.000 1.243 34 L HN 0.551 nan 8.230 nan 0.000 0.412 35 E N 4.204 124.274 120.200 -0.217 0.000 2.227 35 E HA 0.384 4.735 4.350 0.001 0.000 0.268 35 E C -1.712 174.751 176.600 -0.229 0.000 0.907 35 E CA -0.633 55.716 56.400 -0.084 0.000 0.786 35 E CB 1.962 31.679 29.700 0.029 0.000 1.191 35 E HN 0.471 nan 8.360 nan 0.000 0.411 36 Y N 0.552 120.874 120.300 0.037 0.000 2.356 36 Y HA 0.490 5.041 4.550 0.001 0.000 0.334 36 Y C 0.552 176.541 175.900 0.148 0.000 0.958 36 Y CA -0.349 57.786 58.100 0.058 0.000 1.196 36 Y CB 1.973 40.498 38.460 0.110 0.000 1.137 36 Y HN 0.754 nan 8.280 nan 0.000 0.485 37 G N 1.909 110.890 108.800 0.303 0.000 3.322 37 G HA2 0.016 3.976 3.960 0.001 0.000 0.686 37 G HA3 0.016 3.976 3.960 0.001 0.000 0.686 37 G C -0.522 174.518 174.900 0.233 0.000 1.015 37 G CA -0.491 44.777 45.100 0.279 0.000 0.826 37 G HN 0.868 nan 8.290 nan 0.000 0.538 38 S N 1.804 117.680 115.700 0.292 0.000 2.608 38 S HA 1.029 5.500 4.470 0.001 0.000 0.291 38 S C 0.895 175.772 174.600 0.462 0.000 1.146 38 S CA 0.531 58.907 58.200 0.293 0.000 1.043 38 S CB 2.630 65.959 63.200 0.216 0.000 1.037 38 S HN 2.671 nan 8.310 nan 0.000 0.520 39 G N 1.050 110.034 108.800 0.307 0.000 2.600 39 G HA2 0.384 4.345 3.960 0.001 0.000 0.103 39 G HA3 0.384 4.345 3.960 0.001 0.000 0.103 39 G C 0.648 175.619 174.900 0.118 0.000 1.090 39 G CA 0.093 45.398 45.100 0.342 0.000 1.090 39 G HN 1.242 nan 8.290 nan 0.000 0.500 40 G N 0.621 109.480 108.800 0.099 0.000 2.442 40 G HA2 -0.017 3.943 3.960 0.001 0.000 0.219 40 G HA3 -0.017 3.943 3.960 0.001 0.000 0.219 40 G C 2.211 177.130 174.900 0.032 0.000 1.141 40 G CA 2.978 48.084 45.100 0.010 0.000 0.763 40 G HN 1.678 nan 8.290 nan 0.000 0.554 41 S N 0.203 115.952 115.700 0.083 0.000 2.402 41 S HA -0.112 4.358 4.470 0.001 0.000 0.229 41 S C 2.226 176.960 174.600 0.223 0.000 1.021 41 S CA 1.942 60.219 58.200 0.129 0.000 0.974 41 S CB -0.785 62.501 63.200 0.144 0.000 0.800 41 S HN 0.276 nan 8.310 nan 0.000 0.484 42 T N 2.191 116.833 114.554 0.147 0.000 2.833 42 T HA 0.005 4.355 4.350 0.001 0.000 0.269 42 T C 1.839 176.587 174.700 0.080 0.000 1.054 42 T CA 1.285 63.447 62.100 0.102 0.000 1.135 42 T CB -0.530 68.370 68.868 0.054 0.000 0.869 42 T HN 0.304 nan 8.240 nan 0.000 0.466 43 V N 1.041 120.974 119.914 0.032 0.000 2.453 43 V HA -0.101 4.020 4.120 0.001 0.000 0.247 43 V C 2.655 178.808 176.094 0.098 0.000 1.048 43 V CA 0.992 63.304 62.300 0.019 0.000 1.049 43 V CB -0.578 31.131 31.823 -0.189 0.000 0.672 43 V HN 0.309 nan 8.190 nan 0.000 0.457 44 V N 0.436 120.416 119.914 0.110 0.000 2.343 44 V HA -0.265 3.856 4.120 0.001 0.000 0.247 44 V C 2.680 178.895 176.094 0.201 0.000 1.051 44 V CA 2.137 64.523 62.300 0.143 0.000 1.036 44 V CB -0.988 30.909 31.823 0.123 0.000 0.654 44 V HN 0.564 nan 8.190 nan 0.000 0.451 45 A N -0.179 122.786 122.820 0.242 0.000 1.898 45 A HA -0.022 4.299 4.320 0.001 0.000 0.216 45 A C 2.399 180.013 177.584 0.050 0.000 1.181 45 A CA 1.734 53.840 52.037 0.115 0.000 0.620 45 A CB -0.728 18.202 19.000 -0.117 0.000 0.819 45 A HN 0.561 nan 8.150 nan 0.000 0.442 46 A N -0.296 122.566 122.820 0.071 0.000 2.019 46 A HA -0.149 4.172 4.320 0.001 0.000 0.219 46 A C 1.803 179.432 177.584 0.074 0.000 1.164 46 A CA 1.611 53.690 52.037 0.069 0.000 0.644 46 A CB -0.396 18.686 19.000 0.137 0.000 0.805 46 A HN 0.638 nan 8.150 nan 0.000 0.449 47 E N -0.919 119.338 120.200 0.096 0.000 2.478 47 E HA 0.188 4.538 4.350 0.001 0.000 0.194 47 E C -0.410 176.228 176.600 0.064 0.000 1.045 47 E CA -0.273 56.179 56.400 0.088 0.000 0.868 47 E CB 0.079 29.843 29.700 0.107 0.000 0.885 47 E HN 0.539 nan 8.360 nan 0.000 0.505 48 L N 2.882 124.141 121.223 0.060 0.000 2.307 48 L HA 0.337 4.678 4.340 0.001 0.000 0.282 48 L C -2.157 174.729 176.870 0.026 0.000 1.051 48 L CA -2.231 52.638 54.840 0.048 0.000 0.804 48 L CB 0.765 42.860 42.059 0.060 0.000 1.197 48 L HN -0.170 nan 8.230 nan 0.000 0.431 49 P HA 0.150 nan 4.420 nan 0.000 0.279 49 P C 0.471 177.775 177.300 0.007 0.000 1.252 49 P CA 0.028 63.135 63.100 0.011 0.000 0.811 49 P CB 1.316 33.023 31.700 0.011 0.000 1.035 50 G N 0.296 109.097 108.800 0.002 0.000 2.160 50 G HA2 -0.178 3.783 3.960 0.001 0.000 0.251 50 G HA3 -0.178 3.783 3.960 0.001 0.000 0.251 50 G C 0.008 174.909 174.900 0.000 0.000 1.008 50 G CA -0.038 45.063 45.100 0.002 0.000 0.724 50 G HN 0.546 nan 8.290 nan 0.000 0.514 51 K N -0.195 120.200 120.400 -0.009 0.000 2.118 51 K HA 0.588 4.908 4.320 0.001 0.000 0.254 51 K C -0.568 176.027 176.600 -0.008 0.000 0.961 51 K CA -0.952 55.322 56.287 -0.021 0.000 0.876 51 K CB 1.664 34.127 32.500 -0.061 0.000 1.077 51 K HN 0.422 nan 8.250 nan 0.000 0.440 52 H N 0.229 119.231 119.070 -0.114 0.000 2.587 52 H HA 0.441 4.998 4.556 0.001 0.000 0.325 52 H C -1.337 173.887 175.328 -0.173 0.000 1.012 52 H CA -0.620 55.349 56.048 -0.131 0.000 1.213 52 H CB 0.761 30.443 29.762 -0.134 0.000 1.431 52 H HN 0.154 nan 8.280 nan 0.000 0.492 53 V N 5.292 124.955 119.914 -0.418 0.000 2.487 53 V HA 0.386 4.507 4.120 0.001 0.000 0.298 53 V C -0.245 175.645 176.094 -0.340 0.000 1.028 53 V CA -0.735 61.378 62.300 -0.311 0.000 0.860 53 V CB 1.770 33.449 31.823 -0.240 0.000 0.991 53 V HN 0.885 nan 8.190 nan 0.000 0.427 54 T N 2.813 117.205 114.554 -0.270 0.000 2.824 54 T HA 0.507 4.858 4.350 0.001 0.000 0.282 54 T C -0.348 174.211 174.700 -0.235 0.000 0.993 54 T CA -0.498 61.454 62.100 -0.248 0.000 0.967 54 T CB 1.588 70.306 68.868 -0.251 0.000 0.960 54 T HN 0.600 nan 8.240 nan 0.000 0.441 55 S N 2.562 118.154 115.700 -0.180 0.000 2.707 55 S HA 0.518 4.988 4.470 0.001 0.000 0.312 55 S C -0.364 174.162 174.600 -0.122 0.000 1.116 55 S CA -0.585 57.534 58.200 -0.136 0.000 1.078 55 S CB 0.456 63.629 63.200 -0.045 0.000 0.997 55 S HN 0.506 nan 8.310 nan 0.000 0.477 56 V N 4.569 124.358 119.914 -0.209 0.000 2.488 56 V HA 0.525 4.646 4.120 0.001 0.000 0.277 56 V C 0.088 176.161 176.094 -0.034 0.000 1.046 56 V CA -0.235 61.925 62.300 -0.232 0.000 0.986 56 V CB 1.176 32.694 31.823 -0.509 0.000 0.989 56 V HN 0.844 nan 8.190 nan 0.000 0.475 57 E N 2.862 123.117 120.200 0.092 0.000 2.278 57 E HA 0.402 4.752 4.350 0.001 0.000 0.272 57 E C 0.426 177.300 176.600 0.458 0.000 0.890 57 E CA -0.092 56.505 56.400 0.328 0.000 0.770 57 E CB 2.127 32.027 29.700 0.334 0.000 1.212 57 E HN 0.540 nan 8.360 nan 0.000 0.415 58 S N 2.339 118.372 115.700 0.555 0.000 2.486 58 S HA 0.066 4.536 4.470 0.001 0.000 0.220 58 S C 0.608 175.569 174.600 0.602 0.000 1.011 58 S CA 0.006 58.520 58.200 0.523 0.000 0.921 58 S CB 0.055 63.477 63.200 0.370 0.000 0.785 58 S HN 0.476 nan 8.310 nan 0.000 0.517 59 D N 1.891 122.583 120.400 0.487 0.000 2.411 59 D HA 0.235 4.875 4.640 0.001 0.000 0.225 59 D C 0.979 177.439 176.300 0.267 0.000 1.156 59 D CA -0.331 53.880 54.000 0.352 0.000 0.874 59 D CB 0.920 41.883 40.800 0.271 0.000 1.034 59 D HN 0.222 nan 8.370 nan 0.000 0.502 60 R N 3.138 123.618 120.500 -0.033 0.000 2.105 60 R HA -0.162 4.179 4.340 0.001 0.000 0.239 60 R C 1.669 177.809 176.300 -0.266 0.000 1.135 60 R CA 1.729 57.449 56.100 -0.633 0.000 0.967 60 R CB 0.106 29.654 30.300 -1.253 0.000 0.861 60 R HN 0.454 nan 8.270 nan 0.000 0.442 61 A N 0.191 122.957 122.820 -0.090 0.000 1.970 61 A HA -0.147 4.173 4.320 0.001 0.000 0.216 61 A C 1.945 179.581 177.584 0.086 0.000 1.170 61 A CA 0.770 52.792 52.037 -0.024 0.000 0.645 61 A CB -0.934 18.068 19.000 0.003 0.000 0.816 61 A HN 0.707 nan 8.150 nan 0.000 0.447 62 W N 0.816 122.098 121.300 -0.030 0.000 2.381 62 W HA -0.114 4.546 4.660 0.001 0.000 0.301 62 W C 2.172 178.706 176.519 0.026 0.000 1.205 62 W CA 1.441 58.792 57.345 0.010 0.000 1.285 62 W CB -0.113 29.371 29.460 0.041 0.000 1.133 62 W HN 0.413 nan 8.180 nan 0.000 0.521 63 A N 1.181 124.039 122.820 0.064 0.000 1.940 63 A HA -0.172 4.149 4.320 0.001 0.000 0.219 63 A C 1.665 179.186 177.584 -0.105 0.000 1.176 63 A CA 1.144 53.170 52.037 -0.018 0.000 0.631 63 A CB -0.841 18.239 19.000 0.134 0.000 0.814 63 A HN 0.335 nan 8.150 nan 0.000 0.446 68 A N 0.759 123.563 122.820 -0.026 0.000 1.897 68 A HA -0.133 4.187 4.320 0.001 0.000 0.215 68 A C 1.706 179.287 177.584 -0.006 0.000 1.181 68 A CA 1.463 53.486 52.037 -0.023 0.000 0.620 68 A CB -0.702 18.284 19.000 -0.023 0.000 0.821 68 A HN 0.506 nan 8.150 nan 0.000 0.443 69 W N 0.527 121.754 121.300 -0.122 0.000 2.358 69 W HA -0.112 4.549 4.660 0.001 0.000 0.303 69 W C 1.714 178.185 176.519 -0.081 0.000 1.208 69 W CA 1.817 59.100 57.345 -0.103 0.000 1.274 69 W CB -0.152 29.230 29.460 -0.130 0.000 1.138 69 W HN 0.248 nan 8.180 nan 0.000 0.515 70 L N 0.092 121.378 121.223 0.106 0.000 2.156 70 L HA -0.097 4.243 4.340 0.001 0.000 0.208 70 L C 2.657 179.444 176.870 -0.138 0.000 1.095 70 L CA 1.044 55.883 54.840 -0.001 0.000 0.770 70 L CB -1.142 40.962 42.059 0.076 0.000 0.914 70 L HN 0.049 nan 8.230 nan 0.000 0.439 71 A N 0.104 122.853 122.820 -0.119 0.000 1.902 71 A HA -0.132 4.189 4.320 0.001 0.000 0.217 71 A C 2.459 179.931 177.584 -0.186 0.000 1.181 71 A CA 1.692 53.654 52.037 -0.125 0.000 0.623 71 A CB -0.562 18.385 19.000 -0.088 0.000 0.818 71 A HN 0.379 nan 8.150 nan 0.000 0.443 72 A N -0.844 121.815 122.820 -0.268 0.000 2.067 72 A HA 0.050 4.371 4.320 0.001 0.000 0.217 72 A C 0.835 178.164 177.584 -0.425 0.000 1.156 72 A CA 0.693 52.539 52.037 -0.317 0.000 0.683 72 A CB -0.097 18.697 19.000 -0.343 0.000 0.808 72 A HN 0.517 nan 8.150 nan 0.000 0.455 73 N N 0.664 119.012 118.700 -0.586 0.000 2.752 73 N HA 0.250 4.991 4.740 0.001 0.000 0.260 73 N C -3.202 172.074 175.510 -0.390 0.000 1.562 73 N CA -0.898 51.767 53.050 -0.642 0.000 0.788 73 N CB 1.159 38.824 38.487 -1.369 0.000 1.192 73 N HN 0.088 nan 8.380 nan 0.000 0.503 74 P HA 0.180 nan 4.420 nan 0.000 0.269 74 P C -2.257 174.997 177.300 -0.075 0.000 1.215 74 P CA -0.534 62.489 63.100 -0.127 0.000 0.780 74 P CB 0.015 31.655 31.700 -0.099 0.000 0.898 75 P HA 0.107 nan 4.420 nan 0.000 0.271 75 P C -0.298 176.995 177.300 -0.012 0.000 1.233 75 P CA -0.080 63.017 63.100 -0.005 0.000 0.789 75 P CB 0.234 31.927 31.700 -0.012 0.000 0.951 76 A N 0.905 123.728 122.820 0.005 0.000 2.455 76 A HA 0.008 4.329 4.320 0.001 0.000 0.244 76 A C 0.451 178.031 177.584 -0.005 0.000 1.099 76 A CA -0.187 51.852 52.037 0.003 0.000 0.786 76 A CB -0.497 18.512 19.000 0.016 0.000 1.051 76 A HN 0.638 nan 8.150 nan 0.000 0.508 77 E N -0.307 119.891 120.200 -0.004 0.000 2.480 77 E HA 0.317 4.667 4.350 0.001 0.000 0.258 77 E C 1.161 177.758 176.600 -0.005 0.000 0.984 77 E CA 0.981 57.377 56.400 -0.006 0.000 0.930 77 E CB -0.246 29.451 29.700 -0.004 0.000 0.936 77 E HN 1.534 nan 8.360 nan 0.000 0.466 78 G N 3.479 112.274 108.800 -0.008 0.000 2.162 78 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 78 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 78 G C 0.228 175.124 174.900 -0.007 0.000 0.976 78 G CA 0.398 45.495 45.100 -0.006 0.000 0.655 78 G HN 0.595 nan 8.290 nan 0.000 0.533 79 T N 0.436 114.980 114.554 -0.016 0.000 2.837 79 T HA 0.555 4.906 4.350 0.001 0.000 0.285 79 T C -0.164 174.505 174.700 -0.053 0.000 0.984 79 T CA 0.001 62.082 62.100 -0.031 0.000 1.049 79 T CB 2.133 70.985 68.868 -0.027 0.000 0.947 79 T HN 0.446 nan 8.240 nan 0.000 0.472 80 E N 2.379 122.523 120.200 -0.093 0.000 2.210 80 E HA 0.565 4.916 4.350 0.001 0.000 0.266 80 E C -1.636 174.825 176.600 -0.231 0.000 0.883 80 E CA -0.763 55.549 56.400 -0.147 0.000 0.761 80 E CB 1.239 30.849 29.700 -0.151 0.000 1.156 80 E HN 0.320 nan 8.360 nan 0.000 0.412 81 V N 4.700 124.508 119.914 -0.177 0.000 2.443 81 V HA 0.359 4.480 4.120 0.001 0.000 0.293 81 V C -0.786 175.215 176.094 -0.155 0.000 1.021 81 V CA -1.049 61.147 62.300 -0.172 0.000 0.848 81 V CB 1.623 33.395 31.823 -0.086 0.000 0.998 81 V HN 0.647 nan 8.190 nan 0.000 0.424 82 N N 5.172 123.758 118.700 -0.190 0.000 2.511 82 N HA 0.452 5.192 4.740 0.001 0.000 0.249 82 N C -0.796 174.654 175.510 -0.101 0.000 0.971 82 N CA -0.516 52.453 53.050 -0.135 0.000 0.938 82 N CB 2.063 40.460 38.487 -0.151 0.000 1.131 82 N HN 0.425 nan 8.380 nan 0.000 0.505 83 I N 2.470 123.006 120.570 -0.055 0.000 2.337 83 I HA 0.162 4.332 4.170 0.001 0.000 0.291 83 I C 0.253 176.377 176.117 0.012 0.000 1.046 83 I CA -0.506 60.782 61.300 -0.019 0.000 1.324 83 I CB 0.594 38.592 38.000 -0.004 0.000 1.409 83 I HN 0.064 nan 8.210 nan 0.000 0.494 84 V N 7.240 127.158 119.914 0.007 0.000 2.275 84 V HA 0.147 4.268 4.120 0.001 0.000 0.272 84 V C -0.214 175.933 176.094 0.088 0.000 1.028 84 V CA -0.799 61.511 62.300 0.017 0.000 0.810 84 V CB 0.865 32.646 31.823 -0.071 0.000 1.043 84 V HN 0.742 nan 8.190 nan 0.000 0.453 85 W N 5.219 126.525 121.300 0.010 0.000 2.308 85 W HA 0.394 5.054 4.660 0.001 0.000 0.324 85 W C 0.140 176.694 176.519 0.058 0.000 1.387 85 W CA 0.158 57.536 57.345 0.054 0.000 1.250 85 W CB 0.650 30.146 29.460 0.060 0.000 1.257 85 W HN 0.494 nan 8.180 nan 0.000 0.554 86 T N 6.724 120.872 114.554 -0.676 0.000 2.833 86 T HA 0.037 4.388 4.350 0.001 0.000 0.297 86 T C -1.063 173.209 174.700 -0.715 0.000 1.015 86 T CA -0.571 61.178 62.100 -0.586 0.000 0.963 86 T CB 0.733 69.470 68.868 -0.218 0.000 0.955 86 T HN 0.296 nan 8.240 nan 0.000 0.449 87 D N 3.371 123.230 120.400 -0.902 0.000 2.338 87 D HA 0.154 4.795 4.640 0.001 0.000 0.255 87 D C 0.844 177.092 176.300 -0.087 0.000 1.237 87 D CA -0.660 52.959 54.000 -0.634 0.000 0.883 87 D CB 0.385 40.808 40.800 -0.628 0.000 1.087 87 D HN 0.662 nan 8.370 nan 0.000 0.485 88 I N 1.205 121.857 120.570 0.137 0.000 3.833 88 I HA 0.555 4.726 4.170 0.001 0.000 0.328 88 I C 0.659 176.997 176.117 0.369 0.000 1.554 88 I CA -0.440 61.052 61.300 0.321 0.000 1.116 88 I CB 0.124 38.334 38.000 0.350 0.000 1.182 88 I HN 0.443 nan 8.210 nan 0.000 0.459 89 G N 1.960 110.932 108.800 0.286 0.000 2.710 89 G HA2 -0.139 3.822 3.960 0.001 0.000 0.668 89 G HA3 -0.139 3.822 3.960 0.001 0.000 0.668 89 G C -2.936 172.130 174.900 0.277 0.000 1.320 89 G CA -0.958 44.302 45.100 0.267 0.000 0.860 89 G HN 0.235 nan 8.290 nan 0.000 0.538 90 P HA 0.342 nan 4.420 nan 0.000 0.265 90 P C 0.508 177.908 177.300 0.168 0.000 1.187 90 P CA 0.892 64.096 63.100 0.173 0.000 0.766 90 P CB 0.550 32.324 31.700 0.123 0.000 0.820 91 T N -0.313 114.329 114.554 0.147 0.000 2.912 91 T HA 0.749 5.099 4.350 0.001 0.000 0.288 91 T C 0.357 175.101 174.700 0.072 0.000 1.030 91 T CA -0.802 61.374 62.100 0.126 0.000 1.020 91 T CB 1.968 70.927 68.868 0.151 0.000 1.056 91 T HN 0.340 nan 8.240 nan 0.000 0.480 92 G N 0.088 108.926 108.800 0.064 0.000 2.606 92 G HA2 0.353 4.313 3.960 0.001 0.000 0.262 92 G HA3 0.353 4.313 3.960 0.001 0.000 0.262 92 G C 0.374 175.221 174.900 -0.089 0.000 1.394 92 G CA -0.599 44.504 45.100 0.004 0.000 1.044 92 G HN 0.722 nan 8.290 nan 0.000 0.553 93 D N -0.803 119.457 120.400 -0.234 0.000 2.228 93 D HA -0.082 4.558 4.640 0.001 0.000 0.203 93 D C 1.075 176.871 176.300 -0.841 0.000 0.988 93 D CA 1.228 54.848 54.000 -0.633 0.000 0.864 93 D CB 0.113 40.377 40.800 -0.894 0.000 0.928 93 D HN 0.508 nan 8.370 nan 0.000 0.469 94 W N -0.643 120.669 121.300 0.020 0.000 2.684 94 W HA 0.374 5.034 4.660 0.001 0.000 0.381 94 W C 1.307 177.863 176.519 0.061 0.000 0.975 94 W CA -0.041 57.319 57.345 0.025 0.000 1.789 94 W CB 0.886 30.374 29.460 0.046 0.000 1.161 94 W HN -0.025 nan 8.180 nan 0.000 0.564 95 G N 0.021 108.912 108.800 0.153 0.000 2.175 95 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 95 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 95 G C 0.156 175.065 174.900 0.015 0.000 0.982 95 G CA -0.334 44.807 45.100 0.069 0.000 0.641 95 G HN 0.414 nan 8.290 nan 0.000 0.527 96 H N 1.501 120.584 119.070 0.021 0.000 2.562 96 H HA 0.309 4.865 4.556 0.001 0.000 0.352 96 H C -2.197 173.130 175.328 -0.002 0.000 1.125 96 H CA -1.206 54.819 56.048 -0.038 0.000 1.379 96 H CB 1.197 30.939 29.762 -0.033 0.000 1.464 96 H HN 0.115 nan 8.280 nan 0.000 0.563 97 P HA -0.092 nan 4.420 nan 0.000 0.265 97 P C 1.096 178.480 177.300 0.141 0.000 1.193 97 P CA 0.106 63.288 63.100 0.136 0.000 0.765 97 P CB 0.850 32.655 31.700 0.174 0.000 0.823 98 V N 1.483 121.477 119.914 0.134 0.000 2.392 98 V HA -0.173 3.948 4.120 0.001 0.000 0.249 98 V C 1.348 177.506 176.094 0.106 0.000 1.059 98 V CA 2.602 64.964 62.300 0.103 0.000 1.051 98 V CB -0.709 31.167 31.823 0.089 0.000 0.658 98 V HN 0.856 nan 8.190 nan 0.000 0.455 99 S N -0.652 115.134 115.700 0.143 0.000 2.790 99 S HA 0.318 4.788 4.470 0.001 0.000 0.292 99 S C -0.466 174.273 174.600 0.232 0.000 1.197 99 S CA -0.047 58.242 58.200 0.149 0.000 0.851 99 S CB 1.587 64.860 63.200 0.120 0.000 1.217 99 S HN 0.303 nan 8.310 nan 0.000 0.526 100 D N 0.173 120.705 120.400 0.220 0.000 2.395 100 D HA 0.395 5.035 4.640 0.001 0.000 0.226 100 D C 1.515 177.965 176.300 0.249 0.000 1.146 100 D CA 0.242 54.410 54.000 0.279 0.000 0.830 100 D CB -0.216 40.708 40.800 0.206 0.000 0.958 100 D HN 0.627 nan 8.370 nan 0.000 0.501 101 A N 1.401 124.340 122.820 0.198 0.000 1.892 101 A HA -0.226 4.095 4.320 0.001 0.000 0.218 101 A C 1.849 179.460 177.584 0.045 0.000 1.188 101 A CA 1.190 53.311 52.037 0.140 0.000 0.631 101 A CB -0.361 18.705 19.000 0.112 0.000 0.822 101 A HN 0.200 nan 8.150 nan 0.000 0.447 102 K N 0.298 120.709 120.400 0.019 0.000 2.675 102 K HA 0.060 4.381 4.320 0.001 0.000 0.213 102 K C 1.140 177.472 176.600 -0.448 0.000 1.074 102 K CA -0.111 56.097 56.287 -0.132 0.000 1.172 102 K CB -0.037 32.493 32.500 0.050 0.000 0.927 102 K HN 0.880 nan 8.250 nan 0.000 0.471 103 W N 0.640 121.538 121.300 -0.671 0.000 2.331 103 W HA -0.244 4.417 4.660 0.001 0.000 0.291 103 W C 0.746 176.947 176.519 -0.530 0.000 1.214 103 W CA 0.594 57.284 57.345 -1.092 0.000 1.228 103 W CB -0.675 28.452 29.460 -0.555 0.000 1.135 103 W HN 0.052 nan 8.180 nan 0.000 0.537 104 R N 0.687 120.605 120.500 -0.970 0.000 2.237 104 R HA -0.051 4.290 4.340 0.001 0.000 0.219 104 R C 2.179 178.294 176.300 -0.308 0.000 1.080 104 R CA 1.506 57.155 56.100 -0.751 0.000 0.995 104 R CB -0.252 29.499 30.300 -0.914 0.000 0.875 104 R HN 0.071 nan 8.270 nan 0.000 0.462 105 S N -0.544 115.020 115.700 -0.227 0.000 2.535 105 S HA 0.066 4.537 4.470 0.001 0.000 0.214 105 S C 0.809 175.465 174.600 0.094 0.000 0.980 105 S CA -0.199 57.968 58.200 -0.056 0.000 0.907 105 S CB 0.048 63.226 63.200 -0.036 0.000 0.790 105 S HN 0.245 nan 8.310 nan 0.000 0.510 106 Y N 2.052 122.340 120.300 -0.019 0.000 2.151 106 Y HA -0.072 4.479 4.550 0.001 0.000 0.284 106 Y C -0.713 174.972 175.900 -0.358 0.000 1.166 106 Y CA 0.439 58.460 58.100 -0.132 0.000 1.163 106 Y CB -2.325 36.185 38.460 0.084 0.000 0.974 106 Y HN 0.273 nan 8.280 nan 0.000 0.511 107 P HA -0.068 nan 4.420 nan 0.000 0.225 107 P C 1.026 178.300 177.300 -0.043 0.000 1.148 107 P CA 1.520 64.586 63.100 -0.056 0.000 0.779 107 P CB 0.026 31.735 31.700 0.016 0.000 0.780 108 D N -1.663 118.720 120.400 -0.028 0.000 2.149 108 D HA -0.212 4.429 4.640 0.001 0.000 0.198 108 D C 1.738 178.041 176.300 0.005 0.000 0.990 108 D CA 1.218 55.209 54.000 -0.015 0.000 0.839 108 D CB -0.878 39.903 40.800 -0.031 0.000 0.948 108 D HN 0.231 nan 8.370 nan 0.000 0.460 109 Y N 1.726 121.933 120.300 -0.156 0.000 2.089 109 Y HA -0.103 4.448 4.550 0.001 0.000 0.282 109 Y C -0.828 175.120 175.900 0.080 0.000 1.139 109 Y CA 1.685 59.737 58.100 -0.081 0.000 1.123 109 Y CB -1.028 37.316 38.460 -0.194 0.000 0.980 109 Y HN 0.043 nan 8.280 nan 0.000 0.493 110 P HA -0.129 nan 4.420 nan 0.000 0.217 110 P C 1.377 178.876 177.300 0.333 0.000 1.151 110 P CA 1.765 64.985 63.100 0.199 0.000 0.828 110 P CB 0.102 31.836 31.700 0.055 0.000 0.788 111 L N -1.275 120.071 121.223 0.205 0.000 2.408 111 L HA 0.216 4.556 4.340 0.001 0.000 0.215 111 L C 2.682 179.685 176.870 0.221 0.000 1.081 111 L CA 0.689 55.672 54.840 0.239 0.000 0.840 111 L CB -0.798 41.320 42.059 0.098 0.000 1.002 111 L HN -0.153 nan 8.230 nan 0.000 0.468 112 A N -0.218 122.662 122.820 0.100 0.000 1.933 112 A HA -0.185 4.136 4.320 0.001 0.000 0.218 112 A C 2.354 179.953 177.584 0.025 0.000 1.175 112 A CA 1.746 53.805 52.037 0.037 0.000 0.628 112 A CB -0.834 18.151 19.000 -0.024 0.000 0.814 112 A HN 0.176 nan 8.150 nan 0.000 0.444 113 V N -1.416 118.483 119.914 -0.025 0.000 2.568 113 V HA -0.238 3.883 4.120 0.001 0.000 0.253 113 V C 1.927 177.934 176.094 -0.146 0.000 1.072 113 V CA 1.843 64.046 62.300 -0.162 0.000 1.084 113 V CB -0.699 30.903 31.823 -0.368 0.000 0.676 113 V HN 0.770 nan 8.190 nan 0.000 0.469 114 W N 0.211 121.523 121.300 0.020 0.000 2.825 114 W HA 0.079 4.740 4.660 0.001 0.000 0.243 114 W C 2.158 178.517 176.519 -0.267 0.000 1.293 114 W CA 0.336 57.632 57.345 -0.082 0.000 1.403 114 W CB -0.013 29.394 29.460 -0.089 0.000 1.134 114 W HN 0.125 nan 8.180 nan 0.000 0.666 115 R N -0.449 120.066 120.500 0.025 0.000 2.577 115 R HA 0.134 4.475 4.340 0.001 0.000 0.344 115 R C 0.321 176.622 176.300 0.002 0.000 1.037 115 R CA 0.002 56.081 56.100 -0.034 0.000 1.102 115 R CB -0.112 30.181 30.300 -0.012 0.000 1.313 115 R HN -0.098 nan 8.270 nan 0.000 0.561 116 T N 1.082 115.665 114.554 0.049 0.000 2.903 116 T HA -0.029 4.321 4.350 0.001 0.000 0.314 116 T C 0.441 175.184 174.700 0.072 0.000 1.078 116 T CA -0.193 61.937 62.100 0.050 0.000 1.114 116 T CB 1.243 70.134 68.868 0.039 0.000 0.987 116 T HN -0.040 nan 8.240 nan 0.000 0.548 117 E N 0.930 121.155 120.200 0.041 0.000 2.376 117 E HA 0.403 4.754 4.350 0.001 0.000 0.266 117 E C 1.413 178.044 176.600 0.052 0.000 1.009 117 E CA 0.414 56.839 56.400 0.041 0.000 0.902 117 E CB 0.401 30.114 29.700 0.021 0.000 0.972 117 E HN 1.157 nan 8.360 nan 0.000 0.439 118 G N 3.023 111.859 108.800 0.059 0.000 2.198 118 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 118 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 118 G C 0.096 175.014 174.900 0.030 0.000 1.025 118 G CA 0.159 45.281 45.100 0.037 0.000 0.769 118 G HN 0.746 nan 8.290 nan 0.000 0.507 119 F N 1.468 121.380 119.950 -0.063 0.000 2.623 119 F HA 0.311 4.838 4.527 0.001 0.000 0.386 119 F C 1.004 176.736 175.800 -0.112 0.000 1.068 119 F CA 0.320 58.266 58.000 -0.091 0.000 1.265 119 F CB 0.451 39.417 39.000 -0.056 0.000 1.026 119 F HN 0.254 nan 8.300 nan 0.000 0.568 120 R N 5.131 125.117 120.500 -0.857 0.000 2.437 120 R HA 0.151 4.491 4.340 0.001 0.000 0.310 120 R C -0.656 175.002 176.300 -1.070 0.000 0.955 120 R CA -1.044 54.593 56.100 -0.772 0.000 0.851 120 R CB 1.095 30.971 30.300 -0.707 0.000 1.161 120 R HN 0.635 nan 8.270 nan 0.000 0.446 121 H N 4.851 123.541 119.070 -0.634 0.000 2.929 121 H HA 0.108 4.665 4.556 0.001 0.000 0.317 121 H C -2.155 173.025 175.328 -0.246 0.000 1.031 121 H CA -1.414 54.439 56.048 -0.324 0.000 1.466 121 H CB 0.804 30.608 29.762 0.069 0.000 1.482 121 H HN 0.268 nan 8.280 nan 0.000 0.561 122 P HA 0.028 nan 4.420 nan 0.000 0.272 122 P C 0.309 177.716 177.300 0.179 0.000 1.230 122 P CA -0.196 62.871 63.100 -0.054 0.000 0.788 122 P CB 1.058 32.697 31.700 -0.102 0.000 0.949 123 D N -0.467 119.987 120.400 0.091 0.000 2.323 123 D HA 0.074 4.715 4.640 0.001 0.000 0.218 123 D C 0.251 176.626 176.300 0.125 0.000 0.973 123 D CA 1.059 55.127 54.000 0.112 0.000 0.890 123 D CB 0.434 41.272 40.800 0.062 0.000 1.011 123 D HN 0.074 nan 8.370 nan 0.000 0.499 124 V N 1.012 120.987 119.914 0.102 0.000 2.876 124 V HA 0.422 4.542 4.120 0.001 0.000 0.312 124 V C -0.416 175.756 176.094 0.130 0.000 1.085 124 V CA -0.835 61.552 62.300 0.145 0.000 0.945 124 V CB 3.054 34.995 31.823 0.195 0.000 1.017 124 V HN -0.258 nan 8.190 nan 0.000 0.428 125 V N 4.614 124.640 119.914 0.186 0.000 2.483 125 V HA 0.488 4.609 4.120 0.001 0.000 0.297 125 V C -0.758 175.479 176.094 0.239 0.000 1.027 125 V CA -0.532 61.889 62.300 0.203 0.000 0.855 125 V CB 1.713 33.706 31.823 0.284 0.000 0.995 125 V HN 0.672 nan 8.190 nan 0.000 0.424 126 L N 6.482 127.851 121.223 0.242 0.000 2.272 126 L HA 0.666 5.007 4.340 0.001 0.000 0.289 126 L C -0.424 176.597 176.870 0.251 0.000 1.032 126 L CA 0.087 55.071 54.840 0.240 0.000 0.810 126 L CB 1.674 43.895 42.059 0.270 0.000 1.205 126 L HN 0.445 nan 8.230 nan 0.000 0.422 127 V N 5.199 125.197 119.914 0.140 0.000 2.294 127 V HA 0.366 4.487 4.120 0.001 0.000 0.272 127 V C -0.395 175.674 176.094 -0.042 0.000 1.027 127 V CA -0.158 62.135 62.300 -0.011 0.000 0.823 127 V CB 0.860 32.455 31.823 -0.380 0.000 1.030 127 V HN 0.834 nan 8.190 nan 0.000 0.457 128 D N 3.113 123.564 120.400 0.085 0.000 2.914 128 D HA 0.387 5.027 4.640 0.001 0.000 0.349 128 D C 0.465 176.838 176.300 0.121 0.000 1.540 128 D CA 0.522 54.578 54.000 0.092 0.000 0.778 128 D CB 0.616 41.488 40.800 0.119 0.000 1.213 128 D HN 0.557 nan 8.370 nan 0.000 0.451 129 G N -0.647 108.232 108.800 0.132 0.000 3.253 129 G HA2 0.431 4.391 3.960 0.001 0.000 0.175 129 G HA3 0.431 4.391 3.960 0.001 0.000 0.175 129 G C -0.340 174.558 174.900 -0.003 0.000 1.098 129 G CA -0.576 44.626 45.100 0.171 0.000 0.790 129 G HN -0.025 nan 8.290 nan 0.000 0.648 130 R N -0.801 119.630 120.500 -0.115 0.000 2.607 130 R HA 0.461 4.802 4.340 0.001 0.000 0.261 130 R C -0.375 175.794 176.300 -0.218 0.000 1.051 130 R CA -0.841 54.981 56.100 -0.464 0.000 1.110 130 R CB -0.064 29.713 30.300 -0.872 0.000 1.158 130 R HN 0.522 nan 8.270 nan 0.000 0.543 131 F N 0.014 119.813 119.950 -0.251 0.000 3.004 131 F HA -0.283 4.244 4.527 0.001 0.000 0.264 131 F C 1.439 177.228 175.800 -0.017 0.000 0.979 131 F CA 0.403 58.356 58.000 -0.078 0.000 0.896 131 F CB -1.262 37.690 39.000 -0.080 0.000 0.813 131 F HN 0.515 nan 8.300 nan 0.000 0.804 132 R N -0.263 120.298 120.500 0.101 0.000 2.083 132 R HA -0.117 4.224 4.340 0.001 0.000 0.237 132 R C 1.922 178.212 176.300 -0.017 0.000 1.137 132 R CA 1.747 57.805 56.100 -0.069 0.000 0.951 132 R CB -0.400 29.817 30.300 -0.138 0.000 0.851 132 R HN 0.412 nan 8.270 nan 0.000 0.434 133 V N 0.397 120.456 119.914 0.242 0.000 2.427 133 V HA -0.153 3.967 4.120 0.001 0.000 0.248 133 V C 2.428 178.545 176.094 0.039 0.000 1.051 133 V CA 2.056 64.453 62.300 0.162 0.000 1.048 133 V CB -0.905 30.840 31.823 -0.130 0.000 0.666 133 V HN 0.554 nan 8.190 nan 0.000 0.456 134 G N -1.036 107.830 108.800 0.110 0.000 2.440 134 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 134 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 134 G C 1.717 176.593 174.900 -0.039 0.000 1.154 134 G CA 1.396 46.543 45.100 0.078 0.000 0.767 134 G HN 0.547 nan 8.290 nan 0.000 0.552 135 C N 0.828 120.050 119.300 -0.131 0.000 2.440 135 C HA 0.248 4.708 4.460 0.001 0.000 0.278 135 C C 3.518 178.359 174.990 -0.248 0.000 1.295 135 C CA 0.647 59.425 59.018 -0.401 0.000 1.738 135 C CB -0.898 26.276 27.740 -0.942 0.000 1.987 135 C HN 0.568 nan 8.230 nan 0.000 0.492 136 A N 0.412 123.120 122.820 -0.187 0.000 1.930 136 A HA -0.054 4.267 4.320 0.001 0.000 0.217 136 A C 2.110 179.549 177.584 -0.241 0.000 1.175 136 A CA 1.340 53.288 52.037 -0.147 0.000 0.627 136 A CB -0.518 18.460 19.000 -0.037 0.000 0.815 136 A HN 0.613 nan 8.150 nan 0.000 0.443 137 L N -1.061 120.006 121.223 -0.260 0.000 2.179 137 L HA -0.086 4.255 4.340 0.001 0.000 0.208 137 L C 3.044 179.643 176.870 -0.452 0.000 1.096 137 L CA 0.809 55.367 54.840 -0.470 0.000 0.779 137 L CB -0.580 41.289 42.059 -0.316 0.000 0.922 137 L HN 0.431 nan 8.230 nan 0.000 0.443 138 A N -0.054 122.624 122.820 -0.237 0.000 1.933 138 A HA -0.191 4.130 4.320 0.001 0.000 0.218 138 A C 2.364 179.625 177.584 -0.539 0.000 1.175 138 A CA 2.333 54.222 52.037 -0.247 0.000 0.628 138 A CB -0.795 18.155 19.000 -0.083 0.000 0.814 138 A HN 0.354 nan 8.150 nan 0.000 0.444 139 T N 0.180 114.503 114.554 -0.384 0.000 2.737 139 T HA 0.021 4.371 4.350 0.001 0.000 0.265 139 T C 2.286 176.703 174.700 -0.472 0.000 1.038 139 T CA 1.542 63.390 62.100 -0.421 0.000 1.144 139 T CB -0.510 68.398 68.868 0.068 0.000 0.866 139 T HN 0.602 nan 8.240 nan 0.000 0.434 140 A N 1.181 123.728 122.820 -0.456 0.000 1.917 140 A HA -0.078 4.243 4.320 0.001 0.000 0.219 140 A C 1.827 179.150 177.584 -0.435 0.000 1.182 140 A CA 1.602 53.343 52.037 -0.493 0.000 0.633 140 A CB -0.898 17.667 19.000 -0.726 0.000 0.819 140 A HN 0.492 nan 8.150 nan 0.000 0.448 141 F N -0.280 119.482 119.950 -0.313 0.000 2.664 141 F HA 0.120 4.648 4.527 0.001 0.000 0.296 141 F C 2.385 177.988 175.800 -0.328 0.000 1.125 141 F CA 0.752 58.576 58.000 -0.294 0.000 1.444 141 F CB -0.263 38.552 39.000 -0.308 0.000 1.114 141 F HN 0.120 nan 8.300 nan 0.000 0.576 142 S N -0.004 115.462 115.700 -0.390 0.000 2.497 142 S HA 0.212 4.683 4.470 0.001 0.000 0.221 142 S C 0.929 175.318 174.600 -0.351 0.000 1.037 142 S CA -0.323 57.553 58.200 -0.539 0.000 0.920 142 S CB -0.191 62.269 63.200 -1.232 0.000 0.800 142 S HN 0.275 nan 8.310 nan 0.000 0.505 143 I N 1.672 122.063 120.570 -0.298 0.000 2.813 143 I HA 0.157 4.328 4.170 0.001 0.000 0.287 143 I C 1.091 177.355 176.117 0.246 0.000 1.196 143 I CA 0.258 61.651 61.300 0.155 0.000 1.421 143 I CB 0.652 38.788 38.000 0.227 0.000 1.365 143 I HN 0.072 nan 8.210 nan 0.000 0.591 144 T N 1.640 116.473 114.554 0.465 0.000 3.044 144 T HA 0.277 4.627 4.350 0.001 0.000 0.260 144 T C 0.466 175.205 174.700 0.065 0.000 1.019 144 T CA -0.515 61.702 62.100 0.196 0.000 0.921 144 T CB -0.033 68.941 68.868 0.176 0.000 1.053 144 T HN 0.915 nan 8.240 nan 0.000 0.533 145 R N -0.262 120.251 120.500 0.022 0.000 2.817 145 R HA 0.732 5.072 4.340 0.001 0.000 0.268 145 R C -3.523 172.813 176.300 0.059 0.000 1.027 145 R CA -2.260 53.809 56.100 -0.051 0.000 0.928 145 R CB 0.035 30.219 30.300 -0.194 0.000 1.228 145 R HN -0.155 nan 8.270 nan 0.000 0.469 146 P HA 0.111 nan 4.420 nan 0.000 0.271 146 P C -0.654 176.727 177.300 0.136 0.000 1.218 146 P CA -0.493 62.663 63.100 0.093 0.000 0.780 146 P CB 1.046 32.783 31.700 0.062 0.000 0.901 147 V N -1.146 118.864 119.914 0.160 0.000 3.102 147 V HA 0.670 4.791 4.120 0.001 0.000 0.312 147 V C -0.523 175.660 176.094 0.149 0.000 1.135 147 V CA -0.719 61.689 62.300 0.180 0.000 1.022 147 V CB 1.801 33.771 31.823 0.245 0.000 1.056 147 V HN 0.360 nan 8.190 nan 0.000 0.436 148 T N 3.591 118.235 114.554 0.150 0.000 2.771 148 T HA 0.607 4.958 4.350 0.001 0.000 0.291 148 T C -0.466 174.345 174.700 0.186 0.000 0.954 148 T CA 0.054 62.246 62.100 0.154 0.000 1.045 148 T CB 0.818 69.765 68.868 0.132 0.000 0.917 148 T HN 0.786 nan 8.240 nan 0.000 0.484 149 L N 4.879 126.231 121.223 0.215 0.000 2.313 149 L HA 0.613 4.954 4.340 0.001 0.000 0.283 149 L C -1.272 175.776 176.870 0.298 0.000 1.013 149 L CA -0.844 54.144 54.840 0.247 0.000 0.816 149 L CB 0.775 42.958 42.059 0.208 0.000 1.236 149 L HN 0.558 nan 8.230 nan 0.000 0.419 150 L N 5.263 126.639 121.223 0.255 0.000 2.305 150 L HA 0.407 4.747 4.340 0.001 0.000 0.284 150 L C -1.124 175.920 176.870 0.290 0.000 1.013 150 L CA -0.363 54.618 54.840 0.235 0.000 0.819 150 L CB 1.521 43.675 42.059 0.159 0.000 1.227 150 L HN 0.500 nan 8.230 nan 0.000 0.417 151 F N 3.803 123.867 119.950 0.190 0.000 2.325 151 F HA 0.249 4.776 4.527 0.001 0.000 0.369 151 F C 0.487 176.408 175.800 0.201 0.000 1.095 151 F CA -1.027 57.102 58.000 0.215 0.000 1.082 151 F CB 0.717 39.886 39.000 0.282 0.000 1.289 151 F HN 0.457 nan 8.300 nan 0.000 0.462 152 D N 4.239 124.874 120.400 0.392 0.000 2.425 152 D HA -0.012 4.629 4.640 0.001 0.000 0.247 152 D C 0.031 176.582 176.300 0.418 0.000 1.147 152 D CA 0.563 54.748 54.000 0.308 0.000 0.879 152 D CB 0.624 41.523 40.800 0.166 0.000 1.179 152 D HN 0.746 nan 8.370 nan 0.000 0.456 153 D N 2.237 122.815 120.400 0.297 0.000 2.699 153 D HA -0.290 4.351 4.640 0.001 0.000 0.239 153 D C -1.293 175.178 176.300 0.285 0.000 1.136 153 D CA 0.564 54.706 54.000 0.237 0.000 0.668 153 D CB -1.726 39.181 40.800 0.177 0.000 1.060 153 D HN 0.381 nan 8.370 nan 0.000 0.429 154 Y N 0.645 121.034 120.300 0.148 0.000 2.299 154 Y HA 0.525 5.075 4.550 0.001 0.000 0.326 154 Y C 0.523 176.405 175.900 -0.029 0.000 1.164 154 Y CA 0.301 58.378 58.100 -0.038 0.000 1.234 154 Y CB 0.934 39.300 38.460 -0.156 0.000 1.219 154 Y HN 0.153 nan 8.280 nan 0.000 0.497 155 S N 3.070 118.361 115.700 -0.680 0.000 2.685 155 S HA 0.322 4.793 4.470 0.001 0.000 0.282 155 S C -0.667 173.588 174.600 -0.575 0.000 1.159 155 S CA -1.079 56.864 58.200 -0.427 0.000 0.833 155 S CB 1.795 64.872 63.200 -0.205 0.000 1.151 155 S HN 0.639 nan 8.310 nan 0.000 0.485 156 Q N 0.664 120.320 119.800 -0.239 0.000 2.294 156 Q HA 0.247 4.587 4.340 0.001 0.000 0.256 156 Q C 0.389 176.313 176.000 -0.126 0.000 0.907 156 Q CA -0.169 55.549 55.803 -0.141 0.000 0.954 156 Q CB -0.074 28.649 28.738 -0.024 0.000 1.102 156 Q HN 0.536 nan 8.270 nan 0.000 0.429 157 R N 0.251 120.666 120.500 -0.143 0.000 2.623 157 R HA 0.015 4.356 4.340 0.001 0.000 0.271 157 R C 1.068 177.368 176.300 0.001 0.000 1.043 157 R CA -0.006 56.059 56.100 -0.058 0.000 1.083 157 R CB 0.561 30.842 30.300 -0.032 0.000 0.974 157 R HN 0.219 nan 8.270 nan 0.000 0.436 158 R N 3.994 124.520 120.500 0.043 0.000 2.091 158 R HA -0.215 4.126 4.340 0.001 0.000 0.238 158 R C 1.636 178.033 176.300 0.161 0.000 1.136 158 R CA 2.158 58.305 56.100 0.078 0.000 0.959 158 R CB -0.356 29.994 30.300 0.084 0.000 0.856 158 R HN 0.893 nan 8.270 nan 0.000 0.437 159 W N 1.558 122.869 121.300 0.019 0.000 2.355 159 W HA -0.233 4.428 4.660 0.001 0.000 0.309 159 W C 1.563 178.122 176.519 0.067 0.000 1.206 159 W CA 1.397 58.771 57.345 0.049 0.000 1.284 159 W CB -0.165 29.318 29.460 0.039 0.000 1.145 159 W HN 0.267 nan 8.180 nan 0.000 0.502 160 Q N -1.239 118.582 119.800 0.036 0.000 2.123 160 Q HA -0.250 4.090 4.340 0.001 0.000 0.199 160 Q C 2.324 178.279 176.000 -0.075 0.000 0.966 160 Q CA 1.438 57.166 55.803 -0.124 0.000 0.845 160 Q CB -0.755 27.773 28.738 -0.349 0.000 0.907 160 Q HN 0.347 nan 8.270 nan 0.000 0.439 161 H N 1.568 120.559 119.070 -0.132 0.000 2.545 161 H HA -0.090 4.467 4.556 0.001 0.000 0.282 161 H C 1.721 177.053 175.328 0.006 0.000 1.020 161 H CA 1.340 57.387 56.048 -0.002 0.000 1.243 161 H CB 0.337 30.082 29.762 -0.029 0.000 1.377 161 H HN 0.432 nan 8.280 nan 0.000 0.581 162 Q N 0.900 120.693 119.800 -0.013 0.000 2.364 162 Q HA -0.063 4.278 4.340 0.001 0.000 0.207 162 Q C 2.097 178.034 176.000 -0.104 0.000 0.970 162 Q CA 1.453 57.223 55.803 -0.054 0.000 0.888 162 Q CB -0.574 28.106 28.738 -0.097 0.000 0.951 162 Q HN 0.352 nan 8.270 nan 0.000 0.469 163 V N -1.355 118.484 119.914 -0.124 0.000 2.759 163 V HA -0.159 3.961 4.120 0.001 0.000 0.256 163 V C 1.661 177.636 176.094 -0.199 0.000 1.080 163 V CA 1.657 63.883 62.300 -0.125 0.000 1.101 163 V CB -0.465 31.231 31.823 -0.213 0.000 0.698 163 V HN 0.274 nan 8.190 nan 0.000 0.477 164 E N 0.627 120.665 120.200 -0.269 0.000 2.268 164 E HA -0.221 4.130 4.350 0.001 0.000 0.195 164 E C 2.106 178.559 176.600 -0.245 0.000 0.995 164 E CA 1.166 57.429 56.400 -0.227 0.000 0.836 164 E CB -0.099 29.425 29.700 -0.295 0.000 0.763 164 E HN 0.868 nan 8.360 nan 0.000 0.491 165 E N 0.106 120.087 120.200 -0.365 0.000 2.160 165 E HA -0.197 4.153 4.350 0.001 0.000 0.195 165 E C 1.111 177.330 176.600 -0.636 0.000 0.991 165 E CA 1.120 57.191 56.400 -0.549 0.000 0.810 165 E CB 0.079 29.262 29.700 -0.861 0.000 0.742 165 E HN 0.205 nan 8.360 nan 0.000 0.466 166 F N -1.073 118.797 119.950 -0.132 0.000 2.602 166 F HA 0.174 4.702 4.527 0.001 0.000 0.284 166 F C 1.519 177.192 175.800 -0.211 0.000 1.111 166 F CA -0.039 57.856 58.000 -0.175 0.000 1.405 166 F CB 0.264 39.084 39.000 -0.300 0.000 1.121 166 F HN -0.008 nan 8.300 nan 0.000 0.603 167 L N -0.655 120.509 121.223 -0.100 0.000 2.616 167 L HA 0.457 4.797 4.340 0.001 0.000 0.229 167 L C 1.183 178.070 176.870 0.030 0.000 1.110 167 L CA 0.482 55.219 54.840 -0.171 0.000 0.884 167 L CB -0.516 41.158 42.059 -0.642 0.000 1.115 167 L HN 0.202 nan 8.230 nan 0.000 0.481 168 G N -0.222 108.590 108.800 0.020 0.000 2.750 168 G HA2 -0.053 3.908 3.960 0.001 0.000 0.228 168 G HA3 -0.053 3.908 3.960 0.001 0.000 0.228 168 G C -0.012 174.984 174.900 0.161 0.000 1.367 168 G CA -0.495 44.647 45.100 0.070 0.000 0.871 168 G HN 0.551 nan 8.290 nan 0.000 0.560 169 A N 1.355 124.226 122.820 0.085 0.000 2.354 169 A HA 0.789 5.109 4.320 0.001 0.000 0.269 169 A C -1.085 176.442 177.584 -0.095 0.000 1.109 169 A CA -0.133 51.924 52.037 0.033 0.000 0.800 169 A CB 0.467 19.469 19.000 0.003 0.000 1.045 169 A HN 0.878 nan 8.150 nan 0.000 0.489 170 P HA 0.561 nan 4.420 nan 0.000 0.283 170 P C -0.622 176.454 177.300 -0.375 0.000 1.271 170 P CA -0.466 62.172 63.100 -0.769 0.000 0.841 170 P CB 1.046 31.920 31.700 -1.376 0.000 1.122 174 G N 4.862 113.666 108.800 0.005 0.000 2.629 174 G HA2 -0.343 3.618 3.960 0.001 0.000 0.313 174 G HA3 -0.343 3.618 3.960 0.001 0.000 0.313 174 G C 0.797 175.715 174.900 0.030 0.000 1.217 174 G CA 0.775 45.883 45.100 0.014 0.000 0.994 174 G HN 0.601 nan 8.290 nan 0.000 0.549 175 R N -0.463 120.064 120.500 0.045 0.000 2.359 175 R HA 0.399 4.739 4.340 0.001 0.000 0.231 175 R C 0.486 176.858 176.300 0.121 0.000 0.913 175 R CA -0.252 55.894 56.100 0.077 0.000 1.075 175 R CB 0.121 30.462 30.300 0.069 0.000 1.087 175 R HN 0.330 nan 8.270 nan 0.000 0.515 176 L N 1.039 122.315 121.223 0.088 0.000 2.265 176 L HA 0.437 4.777 4.340 0.001 0.000 0.288 176 L C -0.545 176.355 176.870 0.049 0.000 1.058 176 L CA -0.450 54.452 54.840 0.102 0.000 0.809 176 L CB 1.142 43.238 42.059 0.062 0.000 1.179 176 L HN -0.042 nan 8.230 nan 0.000 0.429 177 A N 4.922 127.772 122.820 0.051 0.000 2.274 177 A HA 0.819 5.139 4.320 0.001 0.000 0.309 177 A C -0.253 177.210 177.584 -0.202 0.000 1.226 177 A CA -0.097 51.811 52.037 -0.216 0.000 0.853 177 A CB 0.532 19.189 19.000 -0.572 0.000 1.146 177 A HN 0.996 nan 8.150 nan 0.000 0.518 178 A N 2.510 125.144 122.820 -0.310 0.000 2.288 178 A HA 0.777 5.097 4.320 0.001 0.000 0.320 178 A C -0.904 176.479 177.584 -0.334 0.000 1.217 178 A CA -0.339 51.597 52.037 -0.170 0.000 0.840 178 A CB 0.154 19.111 19.000 -0.071 0.000 1.179 178 A HN 0.656 nan 8.150 nan 0.000 0.504 179 F N 0.339 120.271 119.950 -0.030 0.000 2.522 179 F HA 0.545 5.072 4.527 0.001 0.000 0.324 179 F C 0.393 176.193 175.800 0.000 0.000 1.077 179 F CA -0.602 57.375 58.000 -0.039 0.000 0.944 179 F CB 2.329 41.294 39.000 -0.058 0.000 1.175 179 F HN 0.556 nan 8.300 nan 0.000 0.468 180 Q N 2.447 122.359 119.800 0.186 0.000 2.430 180 Q HA 0.525 4.866 4.340 0.001 0.000 0.245 180 Q C -1.669 174.401 176.000 0.118 0.000 1.021 180 Q CA -0.284 55.593 55.803 0.124 0.000 0.867 180 Q CB 1.024 29.807 28.738 0.076 0.000 1.210 180 Q HN 0.515 nan 8.270 nan 0.000 0.487 181 V N 4.710 124.688 119.914 0.107 0.000 2.398 181 V HA 0.452 4.572 4.120 0.001 0.000 0.286 181 V C -0.149 175.980 176.094 0.058 0.000 1.026 181 V CA -0.687 61.650 62.300 0.061 0.000 0.868 181 V CB 1.497 33.340 31.823 0.033 0.000 0.982 181 V HN 0.726 nan 8.190 nan 0.000 0.443 182 E N 5.262 125.486 120.200 0.040 0.000 2.207 182 E HA 0.472 4.823 4.350 0.001 0.000 0.270 182 E C -2.710 173.914 176.600 0.040 0.000 0.927 182 E CA -2.214 54.214 56.400 0.046 0.000 0.799 182 E CB 1.889 31.615 29.700 0.043 0.000 1.172 182 E HN 0.359 nan 8.360 nan 0.000 0.404 183 P HA 0.003 nan 4.420 nan 0.000 0.269 183 P C -0.636 176.703 177.300 0.064 0.000 1.215 183 P CA 0.228 63.360 63.100 0.054 0.000 0.780 183 P CB 0.455 32.192 31.700 0.062 0.000 0.898 184 Q N 0.780 120.632 119.800 0.087 0.000 2.721 184 Q HA 0.512 4.853 4.340 0.001 0.000 0.282 184 Q C -3.140 172.949 176.000 0.149 0.000 0.932 184 Q CA -1.776 54.101 55.803 0.123 0.000 0.816 184 Q CB 0.642 29.484 28.738 0.173 0.000 1.506 184 Q HN 0.152 nan 8.270 nan 0.000 0.399 185 P HA 0.375 nan 4.420 nan 0.000 0.276 185 P C -0.580 176.686 177.300 -0.057 0.000 1.252 185 P CA -0.387 62.726 63.100 0.022 0.000 0.802 185 P CB 0.753 32.454 31.700 0.002 0.000 1.035 186 I N 2.355 122.746 120.570 -0.297 0.000 2.352 186 I HA 0.196 4.367 4.170 0.001 0.000 0.290 186 I C -1.924 173.996 176.117 -0.329 0.000 1.036 186 I CA -1.954 58.939 61.300 -0.679 0.000 1.336 186 I CB 0.574 38.117 38.000 -0.761 0.000 1.407 186 I HN 0.177 nan 8.210 nan 0.000 0.497 187 P HA 0.243 nan 4.420 nan 0.000 0.287 187 P C -2.184 175.062 177.300 -0.090 0.000 1.281 187 P CA -1.682 61.380 63.100 -0.063 0.000 0.781 187 P CB 0.412 32.165 31.700 0.088 0.000 0.903 188 P HA -0.100 nan 4.420 nan 0.000 0.220 188 P C 1.471 178.751 177.300 -0.033 0.000 1.148 188 P CA 1.282 64.343 63.100 -0.065 0.000 0.803 188 P CB -0.233 31.439 31.700 -0.046 0.000 0.782 189 G N -0.508 108.288 108.800 -0.007 0.000 2.559 189 G HA2 -0.123 3.838 3.960 0.001 0.000 0.216 189 G HA3 -0.123 3.838 3.960 0.001 0.000 0.216 189 G C 1.285 176.204 174.900 0.031 0.000 1.126 189 G CA 0.342 45.451 45.100 0.015 0.000 0.778 189 G HN 0.240 nan 8.290 nan 0.000 0.543 190 S N -0.146 115.570 115.700 0.027 0.000 2.557 190 S HA 0.354 4.825 4.470 0.001 0.000 0.223 190 S C 0.987 175.589 174.600 0.005 0.000 0.969 190 S CA -0.560 57.674 58.200 0.056 0.000 0.927 190 S CB 0.179 63.460 63.200 0.135 0.000 0.806 190 S HN 0.228 nan 8.310 nan 0.000 0.489 194 L N 2.244 123.501 121.223 0.057 0.000 2.013 194 L HA -0.069 4.272 4.340 0.001 0.000 0.212 194 L C 2.082 178.999 176.870 0.080 0.000 1.073 194 L CA 2.093 56.958 54.840 0.042 0.000 0.753 194 L CB -0.519 41.527 42.059 -0.023 0.000 0.890 194 L HN 0.505 nan 8.230 nan 0.000 0.432 195 I N -1.155 119.465 120.570 0.082 0.000 2.286 195 I HA -0.302 3.868 4.170 0.001 0.000 0.248 195 I C 2.674 178.896 176.117 0.174 0.000 1.115 195 I CA 1.202 62.569 61.300 0.111 0.000 1.392 195 I CB -0.310 37.744 38.000 0.090 0.000 1.065 195 I HN 0.261 nan 8.210 nan 0.000 0.418 196 R N 0.843 121.459 120.500 0.193 0.000 2.081 196 R HA -0.120 4.221 4.340 0.001 0.000 0.235 196 R C 1.422 177.968 176.300 0.411 0.000 1.131 196 R CA 1.584 57.853 56.100 0.282 0.000 0.960 196 R CB -0.307 30.176 30.300 0.304 0.000 0.856 196 R HN 0.511 nan 8.270 nan 0.000 0.436 200 S N 3.795 119.807 115.700 0.520 0.000 2.532 200 S HA 0.627 5.097 4.470 0.001 0.000 0.318 200 S C -2.530 171.900 174.600 -0.282 0.000 1.083 200 S CA -0.884 57.399 58.200 0.137 0.000 1.131 200 S CB 1.244 64.499 63.200 0.091 0.000 0.973 200 S HN 0.283 nan 8.310 nan 0.000 0.468 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 62.170 63.100 -1.549 0.000 0.800 201 P CB 0.000 30.980 31.700 -1.200 0.000 0.726