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 2qko_1_D DATA FIRST_RESID 3 DATA SEQUENCE QNPERRAALV NAAIEVLARE GARGLTFRAV DVEANVPKGT ASNYFPSRDD DATA SEQUENCE LFDQVGKRIH ERLXXXXXXX XXXXXXXXNL ELAIEYXQGL FGRITRDRTG DATA SEQUENCE YLALQELRLE AVRRPELRTT LTRTISENLK RDIGFHLDSG LPGDRSTVLX DATA SEQUENCE LYLAXNALIV EHLTLPGVLE GVDTERLVAD LVTRAVATPD A 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.044 176.000 0.073 0.000 1.003 3 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 3 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 4 N N 0.414 119.166 118.700 0.086 0.000 2.454 4 N HA 0.101 4.841 4.740 0.000 0.000 0.177 4 N C -1.426 174.185 175.510 0.170 0.000 1.049 4 N CA 0.769 53.924 53.050 0.175 0.000 0.887 4 N CB 0.306 38.840 38.487 0.078 0.000 1.095 4 N HN 0.198 nan 8.380 nan 0.000 0.446 5 P HA 0.093 nan 4.420 nan 0.000 0.228 5 P C 1.132 178.450 177.300 0.030 0.000 1.166 5 P CA 0.950 64.087 63.100 0.060 0.000 0.812 5 P CB 0.416 32.140 31.700 0.040 0.000 0.857 6 E N 0.216 120.426 120.200 0.016 0.000 2.051 6 E HA -0.066 4.284 4.350 0.000 0.000 0.189 6 E C 2.164 178.742 176.600 -0.037 0.000 0.979 6 E CA 0.666 57.063 56.400 -0.005 0.000 0.803 6 E CB -0.295 29.403 29.700 -0.003 0.000 0.761 6 E HN 0.208 nan 8.360 nan 0.000 0.451 7 R N 1.028 121.493 120.500 -0.059 0.000 2.235 7 R HA -0.019 4.321 4.340 0.000 0.000 0.213 7 R C 2.299 178.423 176.300 -0.293 0.000 1.059 7 R CA 0.393 56.407 56.100 -0.144 0.000 0.997 7 R CB 0.072 30.293 30.300 -0.133 0.000 0.884 7 R HN -0.009 nan 8.270 nan 0.000 0.462 8 R N -0.131 120.227 120.500 -0.236 0.000 2.062 8 R HA -0.052 4.288 4.340 0.000 0.000 0.229 8 R C 2.014 178.288 176.300 -0.045 0.000 1.128 8 R CA 1.404 57.376 56.100 -0.215 0.000 0.960 8 R CB -0.176 30.125 30.300 0.001 0.000 0.855 8 R HN 0.175 nan 8.270 nan 0.000 0.432 9 A N 0.863 123.672 122.820 -0.019 0.000 1.902 9 A HA -0.095 4.225 4.320 0.000 0.000 0.217 9 A C 2.358 179.932 177.584 -0.017 0.000 1.181 9 A CA 1.623 53.662 52.037 0.003 0.000 0.623 9 A CB -0.802 18.200 19.000 0.003 0.000 0.818 9 A HN 0.535 nan 8.150 nan 0.000 0.443 10 A N -0.191 122.602 122.820 -0.045 0.000 1.917 10 A HA -0.119 4.201 4.320 0.000 0.000 0.219 10 A C 2.163 179.718 177.584 -0.047 0.000 1.182 10 A CA 1.674 53.681 52.037 -0.051 0.000 0.633 10 A CB -0.602 18.358 19.000 -0.068 0.000 0.819 10 A HN 0.497 nan 8.150 nan 0.000 0.448 11 L N -0.790 120.398 121.223 -0.057 0.000 2.109 11 L HA -0.107 4.233 4.340 0.000 0.000 0.207 11 L C 2.457 179.345 176.870 0.031 0.000 1.086 11 L CA 0.744 55.582 54.840 -0.003 0.000 0.760 11 L CB -0.455 41.617 42.059 0.023 0.000 0.910 11 L HN 0.241 nan 8.230 nan 0.000 0.437 12 V N 0.047 119.989 119.914 0.046 0.000 2.427 12 V HA -0.236 3.884 4.120 0.000 0.000 0.248 12 V C 2.139 178.212 176.094 -0.035 0.000 1.051 12 V CA 1.696 63.996 62.300 0.001 0.000 1.048 12 V CB -0.689 31.158 31.823 0.039 0.000 0.666 12 V HN 0.444 nan 8.190 nan 0.000 0.456 13 N N 0.899 119.584 118.700 -0.025 0.000 2.043 13 N HA -0.139 4.601 4.740 0.000 0.000 0.193 13 N C 1.926 177.411 175.510 -0.041 0.000 1.037 13 N CA 1.785 54.814 53.050 -0.034 0.000 0.851 13 N CB -0.727 37.742 38.487 -0.030 0.000 1.027 13 N HN 0.445 nan 8.380 nan 0.000 0.422 14 A N 0.693 123.491 122.820 -0.036 0.000 1.917 14 A HA -0.126 4.194 4.320 0.000 0.000 0.219 14 A C 2.303 179.856 177.584 -0.052 0.000 1.182 14 A CA 2.260 54.276 52.037 -0.035 0.000 0.633 14 A CB -1.139 17.847 19.000 -0.024 0.000 0.819 14 A HN 0.353 nan 8.150 nan 0.000 0.448 15 A N -0.313 122.460 122.820 -0.077 0.000 1.902 15 A HA -0.094 4.226 4.320 0.000 0.000 0.217 15 A C 2.123 179.637 177.584 -0.117 0.000 1.181 15 A CA 1.593 53.550 52.037 -0.133 0.000 0.623 15 A CB -0.602 18.266 19.000 -0.220 0.000 0.818 15 A HN 0.511 nan 8.150 nan 0.000 0.443 16 I N -0.462 120.057 120.570 -0.086 0.000 2.226 16 I HA -0.211 3.960 4.170 0.000 0.000 0.245 16 I C 2.503 178.590 176.117 -0.049 0.000 1.100 16 I CA 1.161 62.423 61.300 -0.063 0.000 1.374 16 I CB -0.276 37.691 38.000 -0.054 0.000 1.057 16 I HN 0.279 nan 8.210 nan 0.000 0.413 17 E N 0.509 120.681 120.200 -0.046 0.000 2.058 17 E HA -0.174 4.176 4.350 0.000 0.000 0.194 17 E C 2.456 179.036 176.600 -0.033 0.000 0.997 17 E CA 1.301 57.680 56.400 -0.036 0.000 0.801 17 E CB -0.443 29.238 29.700 -0.032 0.000 0.746 17 E HN 0.314 nan 8.360 nan 0.000 0.450 18 V N 1.546 121.434 119.914 -0.043 0.000 2.332 18 V HA -0.252 3.868 4.120 0.000 0.000 0.248 18 V C 2.608 178.681 176.094 -0.035 0.000 1.055 18 V CA 1.408 63.683 62.300 -0.042 0.000 1.038 18 V CB -0.555 31.234 31.823 -0.058 0.000 0.651 18 V HN 0.168 nan 8.190 nan 0.000 0.450 19 L N 0.075 121.272 121.223 -0.043 0.000 1.994 19 L HA -0.173 4.167 4.340 0.000 0.000 0.208 19 L C 2.695 179.568 176.870 0.005 0.000 1.071 19 L CA 1.834 56.667 54.840 -0.011 0.000 0.745 19 L CB -0.728 41.327 42.059 -0.007 0.000 0.892 19 L HN 0.345 nan 8.230 nan 0.000 0.431 20 A N -0.552 122.266 122.820 -0.003 0.000 1.969 20 A HA -0.170 4.150 4.320 0.000 0.000 0.218 20 A C 2.383 179.968 177.584 0.001 0.000 1.169 20 A CA 1.334 53.373 52.037 0.003 0.000 0.635 20 A CB -0.396 18.602 19.000 -0.003 0.000 0.810 20 A HN 0.319 nan 8.150 nan 0.000 0.445 21 R N -1.531 118.966 120.500 -0.006 0.000 2.062 21 R HA -0.015 4.325 4.340 0.000 0.000 0.226 21 R C 2.052 178.350 176.300 -0.002 0.000 1.125 21 R CA 1.591 57.687 56.100 -0.006 0.000 0.966 21 R CB -0.044 30.250 30.300 -0.010 0.000 0.861 21 R HN 0.588 nan 8.270 nan 0.000 0.433 22 E N -1.275 118.925 120.200 -0.001 0.000 2.288 22 E HA 0.182 4.532 4.350 0.000 0.000 0.200 22 E C 0.160 176.768 176.600 0.012 0.000 0.880 22 E CA 0.790 57.192 56.400 0.003 0.000 0.971 22 E CB 1.101 30.800 29.700 -0.001 0.000 0.954 22 E HN 0.329 nan 8.360 nan 0.000 0.489 23 G N -0.618 108.195 108.800 0.021 0.000 2.343 23 G HA2 0.120 4.080 3.960 0.000 0.000 0.562 23 G HA3 0.120 4.080 3.960 0.000 0.000 0.562 23 G C 0.500 175.444 174.900 0.074 0.000 1.269 23 G CA -0.072 45.052 45.100 0.040 0.000 1.011 23 G HN 0.394 nan 8.290 nan 0.000 0.498 24 A N -0.897 121.983 122.820 0.101 0.000 1.897 24 A HA 0.387 4.707 4.320 0.000 0.000 0.215 24 A C 2.834 180.525 177.584 0.179 0.000 1.181 24 A CA 3.256 55.408 52.037 0.192 0.000 0.620 24 A CB -1.018 18.035 19.000 0.088 0.000 0.821 24 A HN 2.206 nan 8.150 nan 0.000 0.443 25 R N -0.598 119.945 120.500 0.073 0.000 2.092 25 R HA 0.027 4.367 4.340 0.000 0.000 0.231 25 R C 2.467 178.791 176.300 0.040 0.000 1.119 25 R CA 1.867 57.994 56.100 0.045 0.000 0.970 25 R CB -2.072 28.236 30.300 0.013 0.000 0.864 25 R HN 0.723 nan 8.270 nan 0.000 0.440 26 G N 0.249 109.069 108.800 0.034 0.000 2.470 26 G HA2 0.053 4.013 3.960 0.000 0.000 0.220 26 G HA3 0.053 4.013 3.960 0.000 0.000 0.220 26 G C 0.756 175.654 174.900 -0.003 0.000 1.121 26 G CA 0.453 45.560 45.100 0.013 0.000 0.766 26 G HN 0.471 nan 8.290 nan 0.000 0.553 27 L N 1.528 122.757 121.223 0.009 0.000 2.433 27 L HA 0.562 4.903 4.340 0.000 0.000 0.275 27 L C 0.132 176.933 176.870 -0.116 0.000 1.128 27 L CA 0.428 55.219 54.840 -0.082 0.000 0.875 27 L CB 0.966 42.904 42.059 -0.201 0.000 1.171 27 L HN -0.012 nan 8.230 nan 0.000 0.463 28 T N 3.230 117.697 114.554 -0.145 0.000 2.792 28 T HA 0.334 4.685 4.350 0.000 0.000 0.303 28 T C 0.941 175.586 174.700 -0.092 0.000 1.310 28 T CA -0.459 61.520 62.100 -0.203 0.000 1.007 28 T CB 0.425 69.226 68.868 -0.111 0.000 1.335 28 T HN 0.378 nan 8.240 nan 0.000 0.504 29 F N 0.636 120.587 119.950 0.003 0.000 2.216 29 F HA -0.006 4.521 4.527 0.000 0.000 0.300 29 F C 2.633 178.447 175.800 0.023 0.000 1.085 29 F CA 0.510 58.525 58.000 0.026 0.000 1.326 29 F CB 0.048 39.086 39.000 0.062 0.000 1.027 29 F HN 0.348 nan 8.300 nan 0.000 0.497 30 R N 0.434 121.044 120.500 0.183 0.000 2.062 30 R HA -0.110 4.230 4.340 0.000 0.000 0.231 30 R C 2.517 178.858 176.300 0.069 0.000 1.136 30 R CA 1.270 57.435 56.100 0.107 0.000 0.948 30 R CB -0.706 29.637 30.300 0.072 0.000 0.845 30 R HN 0.222 nan 8.270 nan 0.000 0.430 31 A N 0.471 123.317 122.820 0.043 0.000 1.972 31 A HA -0.099 4.221 4.320 0.000 0.000 0.219 31 A C 2.287 179.883 177.584 0.020 0.000 1.169 31 A CA 1.262 53.311 52.037 0.019 0.000 0.635 31 A CB -0.397 18.600 19.000 -0.004 0.000 0.810 31 A HN 0.131 nan 8.150 nan 0.000 0.446 32 V N 0.462 120.400 119.914 0.041 0.000 2.358 32 V HA -0.214 3.906 4.120 0.000 0.000 0.246 32 V C 2.148 178.269 176.094 0.045 0.000 1.047 32 V CA 2.165 64.488 62.300 0.040 0.000 1.035 32 V CB -0.728 31.141 31.823 0.075 0.000 0.658 32 V HN 0.488 nan 8.190 nan 0.000 0.452 33 D N 0.307 120.746 120.400 0.065 0.000 2.084 33 D HA -0.136 4.504 4.640 0.000 0.000 0.194 33 D C 2.218 178.533 176.300 0.026 0.000 0.990 33 D CA 1.422 55.449 54.000 0.046 0.000 0.826 33 D CB -0.441 40.392 40.800 0.056 0.000 0.971 33 D HN 0.303 nan 8.370 nan 0.000 0.453 34 V N 0.928 120.858 119.914 0.026 0.000 2.380 34 V HA -0.247 3.873 4.120 0.000 0.000 0.251 34 V C 2.352 178.449 176.094 0.006 0.000 1.063 34 V CA 1.879 64.188 62.300 0.015 0.000 1.055 34 V CB -0.426 31.406 31.823 0.015 0.000 0.657 34 V HN 0.122 nan 8.190 nan 0.000 0.455 35 E N 0.456 120.659 120.200 0.004 0.000 2.230 35 E HA 0.150 4.500 4.350 0.000 0.000 0.192 35 E C 1.116 177.711 176.600 -0.008 0.000 0.987 35 E CA 0.632 57.029 56.400 -0.005 0.000 0.841 35 E CB -0.186 29.507 29.700 -0.011 0.000 0.783 35 E HN 0.620 nan 8.360 nan 0.000 0.481 36 A N 0.868 123.687 122.820 -0.003 0.000 2.498 36 A HA 0.055 4.375 4.320 0.000 0.000 0.239 36 A C 0.306 177.880 177.584 -0.016 0.000 1.068 36 A CA 0.025 52.055 52.037 -0.011 0.000 0.766 36 A CB -0.039 18.957 19.000 -0.007 0.000 1.003 36 A HN 0.303 nan 8.150 nan 0.000 0.497 37 N N -0.083 118.602 118.700 -0.025 0.000 2.680 37 N HA 0.100 4.841 4.740 0.000 0.000 0.197 37 N C -0.274 175.221 175.510 -0.025 0.000 1.288 37 N CA 1.004 54.039 53.050 -0.026 0.000 0.924 37 N CB 0.152 38.620 38.487 -0.032 0.000 1.025 37 N HN 0.451 nan 8.380 nan 0.000 0.447 38 V N -0.050 119.850 119.914 -0.023 0.000 3.029 38 V HA 0.233 4.353 4.120 0.000 0.000 0.253 38 V C -2.456 173.635 176.094 -0.006 0.000 0.859 38 V CA -1.212 61.078 62.300 -0.017 0.000 0.970 38 V CB 1.707 33.515 31.823 -0.026 0.000 1.003 38 V HN -0.097 nan 8.190 nan 0.000 0.507 39 P HA 0.104 nan 4.420 nan 0.000 0.239 39 P C 1.394 178.702 177.300 0.014 0.000 1.184 39 P CA 1.553 64.658 63.100 0.009 0.000 0.760 39 P CB 0.094 31.798 31.700 0.007 0.000 0.884 40 K N 0.212 120.619 120.400 0.012 0.000 1.969 40 K HA 0.129 4.450 4.320 0.000 0.000 0.220 40 K C 1.927 178.539 176.600 0.021 0.000 1.040 40 K CA 1.779 58.075 56.287 0.015 0.000 0.981 40 K CB -1.658 30.848 32.500 0.011 0.000 0.746 40 K HN 0.286 nan 8.250 nan 0.000 0.444 41 G N -2.038 106.775 108.800 0.022 0.000 4.541 41 G HA2 0.188 4.148 3.960 0.000 0.000 0.246 41 G HA3 0.188 4.148 3.960 0.000 0.000 0.246 41 G C 1.263 176.174 174.900 0.018 0.000 1.034 41 G CA 0.975 46.089 45.100 0.024 0.000 0.818 41 G HN 0.396 nan 8.290 nan 0.000 0.359 42 T N 1.386 115.957 114.554 0.028 0.000 2.737 42 T HA -0.106 4.244 4.350 0.000 0.000 0.269 42 T C 2.721 177.464 174.700 0.072 0.000 1.040 42 T CA 1.881 64.014 62.100 0.056 0.000 1.142 42 T CB -0.107 68.778 68.868 0.028 0.000 0.861 42 T HN 0.443 nan 8.240 nan 0.000 0.456 43 A N 0.959 123.798 122.820 0.031 0.000 1.902 43 A HA -0.066 4.254 4.320 0.000 0.000 0.217 43 A C 2.583 180.052 177.584 -0.191 0.000 1.181 43 A CA 1.883 53.953 52.037 0.054 0.000 0.623 43 A CB -0.959 18.140 19.000 0.165 0.000 0.818 43 A HN 0.435 nan 8.150 nan 0.000 0.443 44 S N -0.004 115.470 115.700 -0.376 0.000 2.423 44 S HA -0.111 4.359 4.470 0.000 0.000 0.231 44 S C 1.606 176.012 174.600 -0.324 0.000 1.014 44 S CA 1.168 58.998 58.200 -0.616 0.000 0.965 44 S CB -0.498 62.508 63.200 -0.324 0.000 0.785 44 S HN 0.654 nan 8.310 nan 0.000 0.495 45 N N -0.198 118.391 118.700 -0.185 0.000 2.494 45 N HA 0.046 4.786 4.740 0.000 0.000 0.182 45 N C 0.501 175.810 175.510 -0.334 0.000 1.076 45 N CA 0.702 53.636 53.050 -0.193 0.000 0.908 45 N CB -0.157 38.252 38.487 -0.130 0.000 0.967 45 N HN 0.510 nan 8.380 nan 0.000 0.449 46 Y N -1.178 118.857 120.300 -0.441 0.000 2.462 46 Y HA 0.294 4.844 4.550 0.000 0.000 0.253 46 Y C -0.291 174.991 175.900 -1.031 0.000 1.095 46 Y CA -0.041 57.606 58.100 -0.755 0.000 1.283 46 Y CB 0.536 38.398 38.460 -0.996 0.000 1.138 46 Y HN -0.191 nan 8.280 nan 0.000 0.522 47 F N -0.420 119.492 119.950 -0.062 0.000 2.579 47 F HA 0.366 4.893 4.527 0.000 0.000 0.325 47 F C -2.037 173.736 175.800 -0.045 0.000 1.162 47 F CA -2.408 55.583 58.000 -0.014 0.000 0.946 47 F CB 1.505 40.563 39.000 0.096 0.000 1.211 47 F HN -0.236 nan 8.300 nan 0.000 0.447 48 P HA -0.080 nan 4.420 nan 0.000 0.218 48 P C -0.093 177.357 177.300 0.251 0.000 1.148 48 P CA 1.134 64.317 63.100 0.138 0.000 0.822 48 P CB 0.253 32.020 31.700 0.110 0.000 0.784 49 S N -3.348 112.581 115.700 0.380 0.000 2.579 49 S HA 0.418 4.888 4.470 0.000 0.000 0.272 49 S C 0.610 175.505 174.600 0.491 0.000 1.141 49 S CA -0.971 57.470 58.200 0.402 0.000 0.843 49 S CB 1.919 65.252 63.200 0.223 0.000 1.122 49 S HN -0.204 nan 8.310 nan 0.000 0.468 50 R N 0.268 120.878 120.500 0.183 0.000 2.120 50 R HA -0.121 4.219 4.340 0.000 0.000 0.234 50 R C 1.360 177.784 176.300 0.206 0.000 1.123 50 R CA 1.932 57.982 56.100 -0.083 0.000 0.975 50 R CB -0.547 29.616 30.300 -0.229 0.000 0.866 50 R HN 0.842 nan 8.270 nan 0.000 0.446 51 D N 0.175 120.693 120.400 0.195 0.000 2.117 51 D HA -0.198 4.442 4.640 0.000 0.000 0.197 51 D C 1.447 177.873 176.300 0.210 0.000 0.987 51 D CA 1.668 55.781 54.000 0.189 0.000 0.829 51 D CB -0.121 40.743 40.800 0.106 0.000 0.961 51 D HN 0.283 nan 8.370 nan 0.000 0.460 52 D N -1.247 119.279 120.400 0.210 0.000 2.194 52 D HA -0.113 4.528 4.640 0.000 0.000 0.204 52 D C 2.017 178.409 176.300 0.153 0.000 0.964 52 D CA 0.422 54.546 54.000 0.206 0.000 0.846 52 D CB -0.148 40.805 40.800 0.255 0.000 0.962 52 D HN 0.200 nan 8.370 nan 0.000 0.490 53 L N -0.369 120.880 121.223 0.044 0.000 2.012 53 L HA -0.065 4.275 4.340 0.000 0.000 0.210 53 L C 1.809 178.497 176.870 -0.304 0.000 1.073 53 L CA 1.725 56.318 54.840 -0.412 0.000 0.748 53 L CB -1.016 40.763 42.059 -0.468 0.000 0.891 53 L HN 0.047 nan 8.230 nan 0.000 0.431 54 F N 0.254 120.132 119.950 -0.119 0.000 2.126 54 F HA -0.232 4.295 4.527 0.000 0.000 0.299 54 F C 2.328 178.105 175.800 -0.038 0.000 1.096 54 F CA 1.862 59.816 58.000 -0.076 0.000 1.255 54 F CB -0.720 38.248 39.000 -0.053 0.000 0.997 54 F HN 0.200 nan 8.300 nan 0.000 0.479 55 D N -0.200 120.303 120.400 0.171 0.000 2.117 55 D HA -0.180 4.460 4.640 0.000 0.000 0.197 55 D C 2.512 178.865 176.300 0.088 0.000 0.987 55 D CA 1.721 55.792 54.000 0.119 0.000 0.829 55 D CB -0.597 40.272 40.800 0.116 0.000 0.961 55 D HN 0.334 nan 8.370 nan 0.000 0.460 56 Q N 0.292 120.136 119.800 0.075 0.000 1.985 56 Q HA -0.171 4.169 4.340 0.000 0.000 0.207 56 Q C 2.545 178.572 176.000 0.045 0.000 0.996 56 Q CA 2.322 58.175 55.803 0.084 0.000 0.851 56 Q CB -1.339 27.477 28.738 0.130 0.000 0.921 56 Q HN 0.290 nan 8.270 nan 0.000 0.418 57 V N 0.814 120.719 119.914 -0.015 0.000 2.332 57 V HA -0.199 3.921 4.120 0.000 0.000 0.248 57 V C 2.686 178.810 176.094 0.050 0.000 1.055 57 V CA 1.848 64.145 62.300 -0.006 0.000 1.038 57 V CB -1.489 30.295 31.823 -0.066 0.000 0.651 57 V HN 0.757 nan 8.190 nan 0.000 0.450 58 G N -0.031 108.814 108.800 0.074 0.000 2.475 58 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 58 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 58 G C 1.738 176.679 174.900 0.068 0.000 1.125 58 G CA 1.535 46.688 45.100 0.087 0.000 0.755 58 G HN 0.621 nan 8.290 nan 0.000 0.565 59 K N -0.345 120.091 120.400 0.061 0.000 2.361 59 K HA 0.441 4.761 4.320 0.000 0.000 0.196 59 K C 2.434 179.067 176.600 0.056 0.000 1.039 59 K CA 1.350 57.666 56.287 0.049 0.000 1.001 59 K CB -0.539 31.993 32.500 0.052 0.000 0.795 59 K HN 0.557 nan 8.250 nan 0.000 0.495 60 R N 0.101 120.639 120.500 0.064 0.000 2.206 60 R HA 0.387 4.727 4.340 0.000 0.000 0.198 60 R C 2.099 178.443 176.300 0.074 0.000 0.986 60 R CA 0.881 57.018 56.100 0.061 0.000 1.029 60 R CB -0.787 29.542 30.300 0.049 0.000 0.966 60 R HN 0.422 nan 8.270 nan 0.000 0.487 61 I N 0.810 121.438 120.570 0.097 0.000 2.264 61 I HA -0.194 3.976 4.170 0.000 0.000 0.248 61 I C 1.619 177.791 176.117 0.091 0.000 1.111 61 I CA 1.581 62.935 61.300 0.091 0.000 1.382 61 I CB -0.210 37.859 38.000 0.116 0.000 1.060 61 I HN 0.507 nan 8.210 nan 0.000 0.418 62 H N 0.578 119.652 119.070 0.007 0.000 2.563 62 H HA 0.114 4.670 4.556 0.000 0.000 0.272 62 H C 2.131 177.456 175.328 -0.005 0.000 1.005 62 H CA 1.180 57.234 56.048 0.009 0.000 1.171 62 H CB -0.215 29.568 29.762 0.035 0.000 1.351 62 H HN 0.588 nan 8.280 nan 0.000 0.602 63 E N 0.668 120.915 120.200 0.077 0.000 2.299 63 E HA -0.017 4.333 4.350 0.000 0.000 0.193 63 E C 2.082 178.668 176.600 -0.023 0.000 0.998 63 E CA 0.847 57.264 56.400 0.029 0.000 0.851 63 E CB -0.166 29.552 29.700 0.030 0.000 0.795 63 E HN 0.446 nan 8.360 nan 0.000 0.492 64 R N -1.061 119.405 120.500 -0.057 0.000 2.223 64 R HA 0.346 4.686 4.340 0.000 0.000 0.198 64 R C 1.519 177.694 176.300 -0.209 0.000 0.984 64 R CA 0.758 56.791 56.100 -0.112 0.000 1.018 64 R CB -0.186 30.050 30.300 -0.105 0.000 0.945 64 R HN 0.450 nan 8.270 nan 0.000 0.479 82 L N 2.457 123.701 121.223 0.034 0.000 2.313 82 L HA 0.298 4.638 4.340 0.000 0.000 0.214 82 L C 1.466 178.370 176.870 0.056 0.000 1.119 82 L CA 1.789 56.659 54.840 0.050 0.000 0.809 82 L CB -0.243 41.841 42.059 0.042 0.000 0.933 82 L HN 0.167 nan 8.230 nan 0.000 0.449 83 E N -0.677 119.551 120.200 0.047 0.000 2.204 83 E HA -0.204 4.146 4.350 0.000 0.000 0.194 83 E C 2.058 178.699 176.600 0.067 0.000 0.989 83 E CA 1.169 57.598 56.400 0.049 0.000 0.824 83 E CB -0.129 29.594 29.700 0.038 0.000 0.756 83 E HN 0.429 nan 8.360 nan 0.000 0.477 84 L N 0.593 121.859 121.223 0.072 0.000 2.068 84 L HA -0.018 4.322 4.340 0.000 0.000 0.204 84 L C 2.294 179.246 176.870 0.136 0.000 1.076 84 L CA 1.241 56.137 54.840 0.094 0.000 0.753 84 L CB -0.339 41.766 42.059 0.076 0.000 0.910 84 L HN 0.064 nan 8.230 nan 0.000 0.439 85 A N 0.105 123.000 122.820 0.124 0.000 1.873 85 A HA -0.275 4.045 4.320 0.000 0.000 0.218 85 A C 2.228 179.922 177.584 0.182 0.000 1.193 85 A CA 2.419 54.552 52.037 0.160 0.000 0.629 85 A CB -1.032 18.056 19.000 0.147 0.000 0.826 85 A HN 0.459 nan 8.150 nan 0.000 0.447 86 I N -0.965 119.680 120.570 0.125 0.000 2.099 86 I HA -0.299 3.871 4.170 0.000 0.000 0.239 86 I C 2.647 178.825 176.117 0.101 0.000 1.066 86 I CA 2.007 63.364 61.300 0.095 0.000 1.324 86 I CB -0.456 37.580 38.000 0.061 0.000 1.037 86 I HN 0.519 nan 8.210 nan 0.000 0.401 87 E N 0.094 120.355 120.200 0.102 0.000 2.130 87 E HA -0.256 4.094 4.350 0.000 0.000 0.196 87 E C 0.985 177.651 176.600 0.110 0.000 0.998 87 E CA 0.880 57.333 56.400 0.090 0.000 0.806 87 E CB -0.083 29.668 29.700 0.085 0.000 0.738 87 E HN 0.358 nan 8.360 nan 0.000 0.459 91 G N 1.357 110.115 108.800 -0.070 0.000 2.408 91 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 91 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 91 G C 1.268 176.060 174.900 -0.179 0.000 1.150 91 G CA 0.960 45.989 45.100 -0.118 0.000 0.776 91 G HN 0.119 nan 8.290 nan 0.000 0.542 92 L N -0.364 120.686 121.223 -0.288 0.000 2.093 92 L HA 0.198 4.538 4.340 0.000 0.000 0.208 92 L C 2.301 179.138 176.870 -0.055 0.000 1.085 92 L CA 1.302 55.998 54.840 -0.240 0.000 0.755 92 L CB -0.488 41.362 42.059 -0.349 0.000 0.904 92 L HN 0.216 nan 8.230 nan 0.000 0.435 93 F N -0.164 119.685 119.950 -0.168 0.000 2.604 93 F HA 0.136 4.663 4.527 0.000 0.000 0.298 93 F C 1.924 177.627 175.800 -0.161 0.000 1.131 93 F CA 0.809 58.708 58.000 -0.168 0.000 1.457 93 F CB -0.497 38.401 39.000 -0.171 0.000 1.095 93 F HN 0.081 nan 8.300 nan 0.000 0.574 94 G N -0.070 108.613 108.800 -0.195 0.000 2.396 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 94 G C 1.699 176.476 174.900 -0.205 0.000 1.166 94 G CA -0.007 44.949 45.100 -0.240 0.000 0.793 94 G HN 0.289 nan 8.290 nan 0.000 0.533 95 R N 0.250 120.673 120.500 -0.128 0.000 2.369 95 R HA 0.194 4.534 4.340 0.000 0.000 0.200 95 R C 2.033 178.323 176.300 -0.016 0.000 1.046 95 R CA -0.032 56.027 56.100 -0.068 0.000 1.057 95 R CB -0.304 29.967 30.300 -0.048 0.000 0.888 95 R HN 0.486 nan 8.270 nan 0.000 0.474 96 I N -0.379 120.144 120.570 -0.078 0.000 2.202 96 I HA -0.252 3.918 4.170 0.000 0.000 0.242 96 I C 1.316 177.464 176.117 0.051 0.000 1.091 96 I CA 1.472 62.776 61.300 0.006 0.000 1.368 96 I CB 0.004 37.800 38.000 -0.340 0.000 1.058 96 I HN 0.142 nan 8.210 nan 0.000 0.410 97 T N 0.829 115.360 114.554 -0.037 0.000 2.833 97 T HA -0.195 4.155 4.350 0.000 0.000 0.269 97 T C 1.945 176.647 174.700 0.003 0.000 1.054 97 T CA 1.359 63.462 62.100 0.005 0.000 1.135 97 T CB -0.269 68.593 68.868 -0.010 0.000 0.869 97 T HN 0.377 nan 8.240 nan 0.000 0.466 98 R N 1.169 121.661 120.500 -0.013 0.000 2.057 98 R HA -0.059 4.281 4.340 0.000 0.000 0.229 98 R C 0.701 176.985 176.300 -0.027 0.000 1.136 98 R CA 1.601 57.688 56.100 -0.022 0.000 0.952 98 R CB -0.151 30.129 30.300 -0.033 0.000 0.848 98 R HN 0.254 nan 8.270 nan 0.000 0.430 99 D N 0.271 120.653 120.400 -0.030 0.000 2.344 99 D HA -0.002 4.638 4.640 0.000 0.000 0.242 99 D C 1.277 177.549 176.300 -0.047 0.000 1.159 99 D CA -0.025 53.909 54.000 -0.111 0.000 0.859 99 D CB 0.125 40.777 40.800 -0.246 0.000 0.925 99 D HN 0.233 nan 8.370 nan 0.000 0.510 100 R N 0.179 120.715 120.500 0.059 0.000 2.134 100 R HA -0.240 4.100 4.340 0.000 0.000 0.248 100 R C 1.354 177.690 176.300 0.060 0.000 1.143 100 R CA 1.873 58.033 56.100 0.101 0.000 0.957 100 R CB -0.502 29.826 30.300 0.046 0.000 0.867 100 R HN 0.058 nan 8.270 nan 0.000 0.441 101 T N -0.593 113.958 114.554 -0.006 0.000 2.777 101 T HA -0.052 4.298 4.350 0.000 0.000 0.266 101 T C 1.640 176.313 174.700 -0.045 0.000 1.040 101 T CA 1.374 63.460 62.100 -0.022 0.000 1.141 101 T CB -0.480 68.367 68.868 -0.035 0.000 0.868 101 T HN 0.651 nan 8.240 nan 0.000 0.444 102 G N -0.387 108.340 108.800 -0.123 0.000 2.402 102 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 102 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 102 G C 1.226 176.030 174.900 -0.160 0.000 1.162 102 G CA 0.392 45.379 45.100 -0.189 0.000 0.777 102 G HN 0.539 nan 8.290 nan 0.000 0.539 103 Y N 0.266 120.547 120.300 -0.033 0.000 2.242 103 Y HA 0.082 4.632 4.550 0.000 0.000 0.291 103 Y C 2.739 178.633 175.900 -0.010 0.000 1.137 103 Y CA 0.331 58.414 58.100 -0.028 0.000 1.181 103 Y CB -0.090 38.355 38.460 -0.025 0.000 0.989 103 Y HN 0.063 nan 8.280 nan 0.000 0.527 104 L N -0.846 120.462 121.223 0.140 0.000 2.072 104 L HA -0.173 4.167 4.340 0.000 0.000 0.205 104 L C 2.710 179.615 176.870 0.058 0.000 1.079 104 L CA 0.903 55.793 54.840 0.082 0.000 0.752 104 L CB -0.703 41.388 42.059 0.054 0.000 0.906 104 L HN 0.219 nan 8.230 nan 0.000 0.436 105 A N 0.050 122.892 122.820 0.038 0.000 1.933 105 A HA -0.230 4.090 4.320 0.000 0.000 0.218 105 A C 2.189 179.808 177.584 0.059 0.000 1.175 105 A CA 1.522 53.580 52.037 0.034 0.000 0.628 105 A CB -0.667 18.336 19.000 0.004 0.000 0.814 105 A HN 0.318 nan 8.150 nan 0.000 0.444 106 L N -0.494 120.767 121.223 0.063 0.000 2.013 106 L HA -0.226 4.114 4.340 0.000 0.000 0.212 106 L C 2.385 179.312 176.870 0.094 0.000 1.073 106 L CA 2.327 57.222 54.840 0.091 0.000 0.753 106 L CB -0.762 41.360 42.059 0.106 0.000 0.890 106 L HN 0.345 nan 8.230 nan 0.000 0.432 107 Q N -0.084 119.767 119.800 0.086 0.000 2.061 107 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 107 Q C 2.165 178.200 176.000 0.058 0.000 0.984 107 Q CA 1.777 57.620 55.803 0.067 0.000 0.846 107 Q CB -0.477 28.294 28.738 0.055 0.000 0.902 107 Q HN 0.605 nan 8.270 nan 0.000 0.421 108 E N 0.482 120.719 120.200 0.062 0.000 2.118 108 E HA -0.150 4.200 4.350 0.000 0.000 0.195 108 E C 2.260 178.908 176.600 0.081 0.000 0.992 108 E CA 0.694 57.134 56.400 0.066 0.000 0.804 108 E CB -0.272 29.474 29.700 0.077 0.000 0.741 108 E HN 0.365 nan 8.360 nan 0.000 0.458 109 L N 0.315 121.599 121.223 0.101 0.000 2.046 109 L HA -0.156 4.184 4.340 0.000 0.000 0.208 109 L C 2.734 179.641 176.870 0.062 0.000 1.077 109 L CA 1.082 55.989 54.840 0.111 0.000 0.747 109 L CB -0.342 41.796 42.059 0.133 0.000 0.896 109 L HN 0.053 nan 8.230 nan 0.000 0.432 110 R N -0.010 120.527 120.500 0.061 0.000 2.081 110 R HA -0.142 4.198 4.340 0.000 0.000 0.235 110 R C 2.272 178.582 176.300 0.018 0.000 1.131 110 R CA 1.264 57.391 56.100 0.046 0.000 0.960 110 R CB -0.336 29.997 30.300 0.055 0.000 0.856 110 R HN 0.341 nan 8.270 nan 0.000 0.436 111 L N -0.051 121.180 121.223 0.012 0.000 2.109 111 L HA -0.108 4.232 4.340 0.000 0.000 0.207 111 L C 2.370 179.217 176.870 -0.039 0.000 1.086 111 L CA 0.890 55.726 54.840 -0.007 0.000 0.760 111 L CB -0.286 41.773 42.059 -0.001 0.000 0.910 111 L HN 0.100 nan 8.230 nan 0.000 0.437 112 E N 0.763 120.928 120.200 -0.058 0.000 2.150 112 E HA -0.170 4.180 4.350 0.000 0.000 0.193 112 E C 2.135 178.645 176.600 -0.150 0.000 0.985 112 E CA 1.270 57.580 56.400 -0.150 0.000 0.814 112 E CB -0.041 29.511 29.700 -0.248 0.000 0.752 112 E HN 0.360 nan 8.360 nan 0.000 0.466 113 A N -0.026 122.745 122.820 -0.082 0.000 1.933 113 A HA -0.149 4.171 4.320 0.000 0.000 0.218 113 A C 2.409 179.963 177.584 -0.049 0.000 1.175 113 A CA 1.524 53.527 52.037 -0.057 0.000 0.628 113 A CB -0.738 18.255 19.000 -0.012 0.000 0.814 113 A HN 0.190 nan 8.150 nan 0.000 0.444 114 V N -0.079 119.811 119.914 -0.040 0.000 2.380 114 V HA -0.306 3.814 4.120 0.000 0.000 0.251 114 V C 2.522 178.586 176.094 -0.050 0.000 1.063 114 V CA 2.415 64.694 62.300 -0.035 0.000 1.055 114 V CB -0.828 30.979 31.823 -0.027 0.000 0.657 114 V HN 0.565 nan 8.190 nan 0.000 0.455 115 R N -0.838 119.616 120.500 -0.076 0.000 2.254 115 R HA 0.209 4.549 4.340 0.000 0.000 0.195 115 R C 0.653 176.892 176.300 -0.101 0.000 0.957 115 R CA 0.123 56.171 56.100 -0.086 0.000 1.024 115 R CB 0.252 30.489 30.300 -0.105 0.000 0.952 115 R HN 0.402 nan 8.270 nan 0.000 0.484 116 R N 0.559 120.988 120.500 -0.118 0.000 2.422 116 R HA 0.206 4.546 4.340 0.000 0.000 0.307 116 R C -2.181 174.078 176.300 -0.068 0.000 1.004 116 R CA -1.824 54.208 56.100 -0.113 0.000 0.882 116 R CB 1.715 31.901 30.300 -0.190 0.000 1.164 116 R HN -0.120 nan 8.270 nan 0.000 0.489 117 P HA -0.192 nan 4.420 nan 0.000 0.216 117 P C 0.937 178.231 177.300 -0.011 0.000 1.150 117 P CA 1.015 64.102 63.100 -0.022 0.000 0.837 117 P CB 0.490 32.181 31.700 -0.014 0.000 0.786 118 E N -0.228 119.967 120.200 -0.007 0.000 2.051 118 E HA -0.165 4.185 4.350 0.000 0.000 0.192 118 E C 1.816 178.428 176.600 0.019 0.000 0.991 118 E CA 0.838 57.245 56.400 0.012 0.000 0.799 118 E CB -1.241 28.474 29.700 0.025 0.000 0.748 118 E HN 0.011 nan 8.360 nan 0.000 0.449 119 L N 0.860 122.088 121.223 0.008 0.000 2.046 119 L HA -0.086 4.254 4.340 0.000 0.000 0.208 119 L C 2.437 179.316 176.870 0.016 0.000 1.077 119 L CA 2.017 56.870 54.840 0.022 0.000 0.747 119 L CB -0.552 41.499 42.059 -0.012 0.000 0.896 119 L HN 0.090 nan 8.230 nan 0.000 0.432 120 R N -1.251 119.248 120.500 -0.002 0.000 2.091 120 R HA -0.164 4.176 4.340 0.000 0.000 0.238 120 R C 2.023 178.329 176.300 0.009 0.000 1.136 120 R CA 2.098 58.200 56.100 0.002 0.000 0.959 120 R CB -0.445 29.851 30.300 -0.007 0.000 0.856 120 R HN 0.446 nan 8.270 nan 0.000 0.437 121 T N -0.214 114.346 114.554 0.009 0.000 2.708 121 T HA -0.120 4.230 4.350 0.000 0.000 0.266 121 T C 1.740 176.448 174.700 0.013 0.000 1.037 121 T CA 1.908 64.014 62.100 0.010 0.000 1.146 121 T CB -0.380 68.495 68.868 0.011 0.000 0.865 121 T HN 0.372 nan 8.240 nan 0.000 0.435 122 T N 2.091 116.658 114.554 0.021 0.000 2.737 122 T HA 0.006 4.356 4.350 0.000 0.000 0.265 122 T C 1.891 176.601 174.700 0.017 0.000 1.038 122 T CA 0.718 62.832 62.100 0.025 0.000 1.144 122 T CB -0.437 68.457 68.868 0.043 0.000 0.866 122 T HN 0.046 nan 8.240 nan 0.000 0.434 123 L N 1.001 122.240 121.223 0.027 0.000 2.056 123 L HA -0.042 4.298 4.340 0.000 0.000 0.207 123 L C 2.650 179.526 176.870 0.009 0.000 1.078 123 L CA 1.729 56.586 54.840 0.029 0.000 0.749 123 L CB -1.212 40.879 42.059 0.053 0.000 0.901 123 L HN 0.223 nan 8.230 nan 0.000 0.433 124 T N -0.516 114.044 114.554 0.010 0.000 2.665 124 T HA -0.226 4.124 4.350 0.000 0.000 0.268 124 T C 2.002 176.690 174.700 -0.019 0.000 1.035 124 T CA 1.616 63.717 62.100 0.002 0.000 1.151 124 T CB -0.171 68.700 68.868 0.004 0.000 0.862 124 T HN 0.336 nan 8.240 nan 0.000 0.438 125 R N 0.501 120.989 120.500 -0.020 0.000 2.080 125 R HA -0.083 4.257 4.340 0.000 0.000 0.236 125 R C 2.807 179.070 176.300 -0.061 0.000 1.137 125 R CA 1.786 57.868 56.100 -0.031 0.000 0.943 125 R CB -1.115 29.175 30.300 -0.017 0.000 0.846 125 R HN 0.348 nan 8.270 nan 0.000 0.431 126 T N 1.902 116.407 114.554 -0.081 0.000 2.635 126 T HA -0.139 4.211 4.350 0.000 0.000 0.267 126 T C 2.004 176.544 174.700 -0.267 0.000 1.040 126 T CA 1.487 63.487 62.100 -0.167 0.000 1.156 126 T CB -0.215 68.550 68.868 -0.172 0.000 0.863 126 T HN 0.169 nan 8.240 nan 0.000 0.430 127 I N 0.914 121.361 120.570 -0.204 0.000 2.179 127 I HA -0.165 4.005 4.170 0.000 0.000 0.242 127 I C 2.768 178.823 176.117 -0.103 0.000 1.088 127 I CA 1.029 62.248 61.300 -0.136 0.000 1.357 127 I CB -0.591 37.429 38.000 0.033 0.000 1.051 127 I HN 0.203 nan 8.210 nan 0.000 0.409 128 S N 0.474 116.124 115.700 -0.085 0.000 2.359 128 S HA -0.224 4.246 4.470 0.000 0.000 0.224 128 S C 1.887 176.441 174.600 -0.077 0.000 1.035 128 S CA 1.572 59.722 58.200 -0.083 0.000 1.018 128 S CB -0.285 62.882 63.200 -0.055 0.000 0.876 128 S HN 0.465 nan 8.310 nan 0.000 0.448 129 E N 0.979 121.137 120.200 -0.069 0.000 2.072 129 E HA -0.093 4.257 4.350 0.000 0.000 0.191 129 E C 2.119 178.695 176.600 -0.040 0.000 0.985 129 E CA 0.564 56.936 56.400 -0.048 0.000 0.801 129 E CB -0.186 29.489 29.700 -0.041 0.000 0.750 129 E HN 0.419 nan 8.360 nan 0.000 0.452 130 N N 0.760 119.424 118.700 -0.060 0.000 2.120 130 N HA -0.171 4.569 4.740 0.000 0.000 0.188 130 N C 1.981 177.492 175.510 0.002 0.000 1.024 130 N CA 0.734 53.779 53.050 -0.008 0.000 0.852 130 N CB 0.033 38.527 38.487 0.012 0.000 1.003 130 N HN 0.068 nan 8.380 nan 0.000 0.424 131 L N 2.259 123.444 121.223 -0.063 0.000 2.056 131 L HA -0.086 4.254 4.340 0.000 0.000 0.207 131 L C 2.329 179.157 176.870 -0.071 0.000 1.078 131 L CA 1.660 56.421 54.840 -0.131 0.000 0.749 131 L CB -0.780 41.077 42.059 -0.336 0.000 0.901 131 L HN 0.016 nan 8.230 nan 0.000 0.433 132 K N -0.580 119.787 120.400 -0.055 0.000 2.074 132 K HA -0.231 4.089 4.320 0.000 0.000 0.209 132 K C 2.239 178.850 176.600 0.019 0.000 1.048 132 K CA 1.828 58.103 56.287 -0.019 0.000 0.926 132 K CB -0.067 32.422 32.500 -0.018 0.000 0.713 132 K HN 0.363 nan 8.250 nan 0.000 0.444 133 R N 0.283 120.800 120.500 0.028 0.000 2.092 133 R HA -0.104 4.236 4.340 0.000 0.000 0.231 133 R C 1.845 178.210 176.300 0.108 0.000 1.119 133 R CA 1.504 57.642 56.100 0.063 0.000 0.970 133 R CB -0.210 30.120 30.300 0.050 0.000 0.864 133 R HN 0.288 nan 8.270 nan 0.000 0.440 134 D N 0.704 121.156 120.400 0.087 0.000 2.178 134 D HA -0.092 4.548 4.640 0.000 0.000 0.202 134 D C 1.924 178.333 176.300 0.181 0.000 0.974 134 D CA 0.940 55.018 54.000 0.129 0.000 0.841 134 D CB -0.106 40.749 40.800 0.093 0.000 0.953 134 D HN 0.227 nan 8.370 nan 0.000 0.478 135 I N 1.146 121.780 120.570 0.106 0.000 2.179 135 I HA -0.155 4.015 4.170 0.000 0.000 0.242 135 I C 2.602 178.801 176.117 0.138 0.000 1.088 135 I CA 1.378 62.740 61.300 0.102 0.000 1.357 135 I CB -0.493 37.529 38.000 0.036 0.000 1.051 135 I HN 0.013 nan 8.210 nan 0.000 0.409 136 G N 0.581 109.448 108.800 0.113 0.000 2.446 136 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 136 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 136 G C 1.637 176.605 174.900 0.113 0.000 1.168 136 G CA 0.677 45.833 45.100 0.094 0.000 0.771 136 G HN 0.341 nan 8.290 nan 0.000 0.551 137 F N 1.079 121.052 119.950 0.037 0.000 2.069 137 F HA -0.154 4.374 4.527 0.000 0.000 0.298 137 F C 2.477 178.297 175.800 0.034 0.000 1.113 137 F CA 2.349 60.364 58.000 0.026 0.000 1.214 137 F CB -0.572 38.442 39.000 0.023 0.000 0.978 137 F HN 0.309 nan 8.300 nan 0.000 0.474 138 H N 0.130 119.297 119.070 0.161 0.000 2.289 138 H HA -0.196 4.360 4.556 0.000 0.000 0.296 138 H C 2.182 177.467 175.328 -0.071 0.000 1.091 138 H CA 2.671 58.743 56.048 0.041 0.000 1.274 138 H CB -0.522 29.307 29.762 0.112 0.000 1.364 138 H HN 0.367 nan 8.280 nan 0.000 0.490 139 L N 0.005 121.254 121.223 0.043 0.000 2.079 139 L HA -0.196 4.144 4.340 0.000 0.000 0.210 139 L C 1.872 178.665 176.870 -0.128 0.000 1.081 139 L CA 1.475 56.298 54.840 -0.027 0.000 0.752 139 L CB -0.295 41.782 42.059 0.030 0.000 0.896 139 L HN 0.395 nan 8.230 nan 0.000 0.433 140 D N -0.904 119.398 120.400 -0.164 0.000 2.224 140 D HA -0.117 4.523 4.640 0.000 0.000 0.205 140 D C 2.354 178.467 176.300 -0.312 0.000 0.965 140 D CA 1.381 55.257 54.000 -0.207 0.000 0.852 140 D CB -0.053 40.633 40.800 -0.189 0.000 0.947 140 D HN 0.333 nan 8.370 nan 0.000 0.494 141 S N -0.496 114.925 115.700 -0.464 0.000 2.474 141 S HA 0.038 4.508 4.470 0.000 0.000 0.235 141 S C 1.942 176.354 174.600 -0.313 0.000 0.997 141 S CA 1.218 59.117 58.200 -0.502 0.000 0.949 141 S CB -0.176 62.647 63.200 -0.629 0.000 0.766 141 S HN 0.327 nan 8.310 nan 0.000 0.517 142 G N 0.712 109.350 108.800 -0.269 0.000 2.205 142 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 142 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 142 G C 0.069 174.853 174.900 -0.194 0.000 0.980 142 G CA 0.276 45.263 45.100 -0.189 0.000 0.632 142 G HN 0.568 nan 8.290 nan 0.000 0.533 143 L N 2.675 123.721 121.223 -0.295 0.000 2.499 143 L HA 0.275 4.615 4.340 0.000 0.000 0.281 143 L C -0.814 175.949 176.870 -0.179 0.000 1.234 143 L CA -1.133 53.554 54.840 -0.255 0.000 0.839 143 L CB 0.122 41.954 42.059 -0.377 0.000 1.104 143 L HN 0.096 nan 8.230 nan 0.000 0.500 144 P HA 0.368 nan 4.420 nan 0.000 0.274 144 P C -0.182 177.230 177.300 0.187 0.000 1.237 144 P CA 0.002 63.126 63.100 0.040 0.000 0.793 144 P CB 1.222 32.948 31.700 0.043 0.000 0.977 145 G N 1.050 109.958 108.800 0.180 0.000 2.357 145 G HA2 0.297 4.257 3.960 0.000 0.000 0.643 145 G HA3 0.297 4.257 3.960 0.000 0.000 0.643 145 G C -1.606 173.403 174.900 0.183 0.000 1.358 145 G CA -0.328 44.912 45.100 0.234 0.000 0.986 145 G HN 0.744 nan 8.290 nan 0.000 0.620 146 D N -1.287 119.173 120.400 0.099 0.000 2.808 146 D HA 0.491 5.131 4.640 0.000 0.000 0.249 146 D C 1.457 177.779 176.300 0.036 0.000 1.151 146 D CA -0.758 53.285 54.000 0.071 0.000 1.089 146 D CB 0.311 41.135 40.800 0.040 0.000 1.295 146 D HN 0.445 nan 8.370 nan 0.000 0.631 147 R N -0.381 120.133 120.500 0.022 0.000 2.075 147 R HA -0.008 4.332 4.340 0.000 0.000 0.232 147 R C 2.202 178.493 176.300 -0.015 0.000 1.126 147 R CA 1.432 57.534 56.100 0.003 0.000 0.963 147 R CB -0.357 29.946 30.300 0.005 0.000 0.858 147 R HN 0.330 nan 8.270 nan 0.000 0.435 148 S N -0.136 115.560 115.700 -0.007 0.000 2.400 148 S HA -0.142 4.328 4.470 0.000 0.000 0.232 148 S C 1.802 176.390 174.600 -0.020 0.000 1.025 148 S CA 1.696 59.892 58.200 -0.006 0.000 0.993 148 S CB -0.203 62.998 63.200 0.002 0.000 0.808 148 S HN 0.406 nan 8.310 nan 0.000 0.478 149 T N 1.862 116.389 114.554 -0.045 0.000 2.652 149 T HA -0.090 4.260 4.350 0.000 0.000 0.267 149 T C 1.907 176.533 174.700 -0.123 0.000 1.039 149 T CA 1.571 63.617 62.100 -0.090 0.000 1.153 149 T CB -0.404 68.378 68.868 -0.142 0.000 0.863 149 T HN 0.239 nan 8.240 nan 0.000 0.428 150 V N 1.106 120.922 119.914 -0.162 0.000 2.453 150 V HA 0.048 4.168 4.120 0.000 0.000 0.247 150 V C 1.585 177.691 176.094 0.021 0.000 1.048 150 V CA 0.848 63.085 62.300 -0.105 0.000 1.049 150 V CB -0.742 31.020 31.823 -0.102 0.000 0.672 150 V HN 0.345 nan 8.190 nan 0.000 0.457 154 Y N 2.059 122.359 120.300 0.001 0.000 2.081 154 Y HA -0.259 4.292 4.550 0.000 0.000 0.280 154 Y C 2.171 178.079 175.900 0.012 0.000 1.163 154 Y CA 2.550 60.662 58.100 0.020 0.000 1.135 154 Y CB -0.209 38.267 38.460 0.027 0.000 0.970 154 Y HN 0.075 nan 8.280 nan 0.000 0.498 155 L N 0.073 121.280 121.223 -0.027 0.000 2.005 155 L HA -0.055 4.285 4.340 0.000 0.000 0.207 155 L C 2.048 178.834 176.870 -0.140 0.000 1.072 155 L CA 0.515 55.284 54.840 -0.119 0.000 0.744 155 L CB -1.161 40.927 42.059 0.050 0.000 0.895 155 L HN 0.321 nan 8.230 nan 0.000 0.433 159 A N 0.964 123.697 122.820 -0.145 0.000 1.929 159 A HA 0.099 4.419 4.320 0.000 0.000 0.216 159 A C 2.068 179.609 177.584 -0.071 0.000 1.176 159 A CA 1.116 53.098 52.037 -0.092 0.000 0.628 159 A CB -0.404 18.551 19.000 -0.076 0.000 0.816 159 A HN 0.188 nan 8.150 nan 0.000 0.444 160 L N 0.210 121.375 121.223 -0.096 0.000 2.012 160 L HA -0.148 4.192 4.340 0.000 0.000 0.210 160 L C 2.223 179.134 176.870 0.068 0.000 1.073 160 L CA 1.828 56.616 54.840 -0.087 0.000 0.748 160 L CB -0.505 41.403 42.059 -0.251 0.000 0.891 160 L HN 0.441 nan 8.230 nan 0.000 0.431 161 I N -1.814 118.767 120.570 0.017 0.000 2.142 161 I HA -0.304 3.866 4.170 0.000 0.000 0.240 161 I C 2.351 178.448 176.117 -0.032 0.000 1.078 161 I CA 1.328 62.610 61.300 -0.030 0.000 1.343 161 I CB -0.401 37.369 38.000 -0.383 0.000 1.046 161 I HN 0.059 nan 8.210 nan 0.000 0.405 162 V N 0.524 120.401 119.914 -0.061 0.000 2.332 162 V HA -0.304 3.816 4.120 0.000 0.000 0.248 162 V C 2.482 178.582 176.094 0.010 0.000 1.055 162 V CA 2.140 64.425 62.300 -0.025 0.000 1.038 162 V CB -0.572 31.233 31.823 -0.031 0.000 0.651 162 V HN 0.416 nan 8.190 nan 0.000 0.450 163 E N -0.445 119.772 120.200 0.027 0.000 2.051 163 E HA -0.246 4.104 4.350 0.000 0.000 0.192 163 E C 2.293 178.933 176.600 0.067 0.000 0.991 163 E CA 1.607 58.030 56.400 0.038 0.000 0.799 163 E CB -0.401 29.321 29.700 0.036 0.000 0.748 163 E HN 0.710 nan 8.360 nan 0.000 0.449 164 H N 0.080 119.182 119.070 0.055 0.000 2.352 164 H HA -0.102 4.454 4.556 0.000 0.000 0.299 164 H C 2.016 177.348 175.328 0.006 0.000 1.097 164 H CA 1.701 57.788 56.048 0.064 0.000 1.311 164 H CB -0.053 29.793 29.762 0.140 0.000 1.377 164 H HN 0.218 nan 8.280 nan 0.000 0.504 165 L N 0.344 121.555 121.223 -0.020 0.000 2.217 165 L HA -0.100 4.240 4.340 0.000 0.000 0.211 165 L C 2.692 179.516 176.870 -0.078 0.000 1.107 165 L CA 1.494 56.294 54.840 -0.067 0.000 0.783 165 L CB -0.208 41.861 42.059 0.017 0.000 0.919 165 L HN 0.446 nan 8.230 nan 0.000 0.442 166 T N -3.263 111.259 114.554 -0.053 0.000 3.044 166 T HA 0.152 4.502 4.350 0.000 0.000 0.237 166 T C 0.879 175.549 174.700 -0.050 0.000 1.001 166 T CA -0.001 62.075 62.100 -0.040 0.000 1.160 166 T CB -0.089 68.769 68.868 -0.017 0.000 0.889 166 T HN 0.076 nan 8.240 nan 0.000 0.442 167 L N 3.010 124.206 121.223 -0.045 0.000 2.581 167 L HA 0.407 4.747 4.340 0.000 0.000 0.241 167 L C -1.872 174.969 176.870 -0.049 0.000 1.265 167 L CA -2.101 52.715 54.840 -0.041 0.000 0.954 167 L CB 1.449 43.496 42.059 -0.020 0.000 1.269 167 L HN 0.083 nan 8.230 nan 0.000 0.475 168 P HA -0.171 nan 4.420 nan 0.000 0.219 168 P C 1.535 178.822 177.300 -0.022 0.000 1.146 168 P CA 1.268 64.296 63.100 -0.121 0.000 0.808 168 P CB 0.319 31.876 31.700 -0.238 0.000 0.779 169 G N 0.080 108.866 108.800 -0.024 0.000 2.470 169 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 169 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 169 G C 1.636 176.541 174.900 0.007 0.000 1.121 169 G CA 0.273 45.370 45.100 -0.005 0.000 0.766 169 G HN 0.199 nan 8.290 nan 0.000 0.553 170 V N 0.382 120.301 119.914 0.009 0.000 2.548 170 V HA 0.024 4.144 4.120 0.000 0.000 0.249 170 V C 2.406 178.511 176.094 0.020 0.000 1.055 170 V CA 1.165 63.471 62.300 0.010 0.000 1.065 170 V CB -0.094 31.733 31.823 0.007 0.000 0.681 170 V HN 0.361 nan 8.190 nan 0.000 0.462 171 L N -0.447 120.801 121.223 0.042 0.000 2.667 171 L HA 0.155 4.495 4.340 0.000 0.000 0.232 171 L C 2.121 179.027 176.870 0.060 0.000 1.138 171 L CA 0.237 55.108 54.840 0.052 0.000 0.921 171 L CB -0.176 41.939 42.059 0.094 0.000 1.180 171 L HN 0.346 nan 8.230 nan 0.000 0.487 172 E N 1.378 121.608 120.200 0.050 0.000 2.097 172 E HA -0.217 4.133 4.350 0.000 0.000 0.196 172 E C 1.915 178.535 176.600 0.033 0.000 1.000 172 E CA 1.463 57.890 56.400 0.046 0.000 0.804 172 E CB 0.004 29.721 29.700 0.029 0.000 0.740 172 E HN 0.484 nan 8.360 nan 0.000 0.454 173 G N 0.318 109.130 108.800 0.021 0.000 3.088 173 G HA2 0.095 4.055 3.960 0.000 0.000 0.212 173 G HA3 0.095 4.055 3.960 0.000 0.000 0.212 173 G C 0.163 175.069 174.900 0.010 0.000 1.173 173 G CA -0.183 44.925 45.100 0.014 0.000 0.779 173 G HN 0.048 nan 8.290 nan 0.000 0.540 174 V N 1.168 121.090 119.914 0.013 0.000 2.432 174 V HA 0.164 4.284 4.120 0.000 0.000 0.275 174 V C -0.286 175.809 176.094 0.001 0.000 1.043 174 V CA -0.986 61.314 62.300 -0.000 0.000 0.925 174 V CB 1.799 33.616 31.823 -0.011 0.000 0.985 174 V HN 0.123 nan 8.190 nan 0.000 0.466 175 D N 3.836 124.230 120.400 -0.011 0.000 2.508 175 D HA 0.025 4.665 4.640 0.000 0.000 0.224 175 D C 1.555 177.834 176.300 -0.036 0.000 1.171 175 D CA 0.242 54.235 54.000 -0.011 0.000 1.006 175 D CB 0.925 41.718 40.800 -0.012 0.000 1.073 175 D HN 0.774 nan 8.370 nan 0.000 0.513 176 T N -0.226 114.305 114.554 -0.038 0.000 2.962 176 T HA -0.132 4.218 4.350 0.000 0.000 0.270 176 T C 1.534 176.155 174.700 -0.132 0.000 1.088 176 T CA 0.745 62.771 62.100 -0.123 0.000 1.127 176 T CB 0.099 68.893 68.868 -0.124 0.000 0.883 176 T HN 0.375 nan 8.240 nan 0.000 0.493 177 E N 0.995 121.168 120.200 -0.045 0.000 2.046 177 E HA -0.077 4.273 4.350 0.000 0.000 0.190 177 E C 2.516 179.093 176.600 -0.038 0.000 0.982 177 E CA 0.489 56.872 56.400 -0.027 0.000 0.800 177 E CB -0.063 29.640 29.700 0.005 0.000 0.756 177 E HN 0.487 nan 8.360 nan 0.000 0.449 178 R N 0.494 120.973 120.500 -0.034 0.000 2.115 178 R HA -0.140 4.200 4.340 0.000 0.000 0.230 178 R C 2.429 178.701 176.300 -0.047 0.000 1.111 178 R CA 0.799 56.881 56.100 -0.030 0.000 0.976 178 R CB -0.178 30.109 30.300 -0.022 0.000 0.870 178 R HN 0.177 nan 8.270 nan 0.000 0.445 179 L N 0.718 121.897 121.223 -0.073 0.000 2.017 179 L HA -0.123 4.217 4.340 0.000 0.000 0.208 179 L C 2.054 178.863 176.870 -0.102 0.000 1.073 179 L CA 1.613 56.397 54.840 -0.093 0.000 0.745 179 L CB -0.542 41.438 42.059 -0.130 0.000 0.894 179 L HN -0.010 nan 8.230 nan 0.000 0.432 180 V N 0.169 120.007 119.914 -0.128 0.000 2.407 180 V HA -0.261 3.859 4.120 0.000 0.000 0.248 180 V C 2.811 178.875 176.094 -0.049 0.000 1.055 180 V CA 1.513 63.746 62.300 -0.113 0.000 1.049 180 V CB -1.329 30.412 31.823 -0.136 0.000 0.662 180 V HN 0.625 nan 8.190 nan 0.000 0.455 181 A N -0.092 122.708 122.820 -0.033 0.000 1.877 181 A HA -0.252 4.068 4.320 0.000 0.000 0.216 181 A C 2.029 179.608 177.584 -0.009 0.000 1.186 181 A CA 2.015 54.046 52.037 -0.009 0.000 0.620 181 A CB -0.641 18.356 19.000 -0.004 0.000 0.822 181 A HN 0.523 nan 8.150 nan 0.000 0.443 182 D N -0.432 119.956 120.400 -0.020 0.000 2.123 182 D HA -0.141 4.499 4.640 0.000 0.000 0.196 182 D C 1.873 178.162 176.300 -0.017 0.000 0.992 182 D CA 1.444 55.433 54.000 -0.018 0.000 0.833 182 D CB -0.417 40.368 40.800 -0.025 0.000 0.954 182 D HN 0.362 nan 8.370 nan 0.000 0.455 183 L N 0.646 121.851 121.223 -0.029 0.000 1.994 183 L HA -0.142 4.198 4.340 0.000 0.000 0.208 183 L C 2.241 179.105 176.870 -0.009 0.000 1.071 183 L CA 1.423 56.246 54.840 -0.029 0.000 0.745 183 L CB -0.562 41.466 42.059 -0.051 0.000 0.892 183 L HN -0.126 nan 8.230 nan 0.000 0.431 184 V N -0.573 119.342 119.914 0.001 0.000 2.307 184 V HA -0.273 3.847 4.120 0.000 0.000 0.245 184 V C 2.468 178.580 176.094 0.030 0.000 1.045 184 V CA 2.201 64.516 62.300 0.026 0.000 1.024 184 V CB -1.226 30.624 31.823 0.046 0.000 0.651 184 V HN 0.561 nan 8.190 nan 0.000 0.449 185 T N -0.267 114.301 114.554 0.023 0.000 2.759 185 T HA -0.204 4.146 4.350 0.000 0.000 0.269 185 T C 2.046 176.757 174.700 0.018 0.000 1.042 185 T CA 1.549 63.663 62.100 0.023 0.000 1.140 185 T CB -0.224 68.653 68.868 0.015 0.000 0.864 185 T HN 0.432 nan 8.240 nan 0.000 0.455 186 R N 0.589 121.095 120.500 0.010 0.000 2.127 186 R HA 0.255 4.596 4.340 0.000 0.000 0.217 186 R C 2.806 179.112 176.300 0.010 0.000 1.074 186 R CA 0.862 56.966 56.100 0.007 0.000 0.991 186 R CB -0.268 30.031 30.300 -0.001 0.000 0.895 186 R HN 0.332 nan 8.270 nan 0.000 0.450 187 A N 1.087 123.912 122.820 0.009 0.000 1.930 187 A HA -0.106 4.214 4.320 0.000 0.000 0.217 187 A C 2.249 179.841 177.584 0.013 0.000 1.175 187 A CA 1.519 53.558 52.037 0.004 0.000 0.627 187 A CB -0.515 18.482 19.000 -0.005 0.000 0.815 187 A HN 0.229 nan 8.150 nan 0.000 0.443 188 V N -2.629 117.307 119.914 0.035 0.000 2.970 188 V HA 0.310 4.430 4.120 0.000 0.000 0.260 188 V C 1.347 177.474 176.094 0.055 0.000 1.100 188 V CA 0.241 62.582 62.300 0.069 0.000 1.122 188 V CB -1.894 29.990 31.823 0.102 0.000 0.721 188 V HN 0.578 nan 8.190 nan 0.000 0.483 189 A N 1.678 124.519 122.820 0.035 0.000 2.445 189 A HA 0.504 4.824 4.320 0.000 0.000 0.242 189 A C 0.858 178.457 177.584 0.024 0.000 1.075 189 A CA 0.628 52.681 52.037 0.026 0.000 0.777 189 A CB -0.080 18.930 19.000 0.018 0.000 1.013 189 A HN 0.953 nan 8.150 nan 0.000 0.493 190 T N 0.647 115.214 114.554 0.022 0.000 3.630 190 T HA 0.487 4.837 4.350 0.000 0.000 0.238 190 T C -1.954 172.754 174.700 0.013 0.000 1.195 190 T CA -0.894 61.218 62.100 0.019 0.000 1.433 190 T CB -0.300 68.582 68.868 0.024 0.000 0.940 190 T HN 0.641 nan 8.240 nan 0.000 0.641 191 P HA 0.363 nan 4.420 nan 0.000 0.273 191 P C -0.743 176.561 177.300 0.007 0.000 1.250 191 P CA -0.322 62.783 63.100 0.008 0.000 0.793 191 P CB 0.804 32.508 31.700 0.007 0.000 1.011 192 D N -0.126 120.278 120.400 0.006 0.000 2.317 192 D HA 0.356 4.996 4.640 0.000 0.000 0.252 192 D C 0.243 176.546 176.300 0.004 0.000 1.174 192 D CA 0.061 54.064 54.000 0.005 0.000 0.866 192 D CB 1.647 42.449 40.800 0.004 0.000 1.127 192 D HN 0.442 nan 8.370 nan 0.000 0.467 193 A N 0.000 122.823 122.820 0.004 0.000 2.254 193 A HA 0.000 4.320 4.320 0.000 0.000 0.244 193 A CA 0.000 52.039 52.037 0.004 0.000 0.836 193 A CB 0.000 19.003 19.000 0.004 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486