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 1l3b_1_D DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.225 176.117 0.180 0.000 1.063 2 I CA 0.000 61.307 61.300 0.012 0.000 1.566 2 I CB 0.000 37.893 38.000 -0.178 0.000 1.214 3 P HA 0.226 nan 4.420 nan 0.000 0.271 3 P C 0.041 177.491 177.300 0.252 0.000 1.218 3 P CA 0.006 63.193 63.100 0.145 0.000 0.780 3 P CB 1.224 32.968 31.700 0.073 0.000 0.901 4 D N 1.316 121.851 120.400 0.224 0.000 2.303 4 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 4 D C 1.450 177.909 176.300 0.265 0.000 1.011 4 D CA 2.214 56.358 54.000 0.240 0.000 0.860 4 D CB -0.662 40.200 40.800 0.103 0.000 0.961 4 D HN 0.584 nan 8.370 nan 0.000 0.453 5 D N 0.563 121.050 120.400 0.145 0.000 2.357 5 D HA -0.204 4.436 4.640 -0.000 0.000 0.216 5 D C 1.022 177.372 176.300 0.084 0.000 0.973 5 D CA 0.730 54.791 54.000 0.102 0.000 0.912 5 D CB -0.410 40.425 40.800 0.057 0.000 0.900 5 D HN 0.429 nan 8.370 nan 0.000 0.501 6 E N -0.963 119.282 120.200 0.075 0.000 2.489 6 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 6 E C -0.367 176.133 176.600 -0.167 0.000 1.057 6 E CA -0.216 56.145 56.400 -0.066 0.000 0.866 6 E CB 0.198 29.814 29.700 -0.140 0.000 0.916 6 E HN 0.247 nan 8.360 nan 0.000 0.500 7 F N 0.573 120.560 119.950 0.062 0.000 2.443 7 F HA 0.357 4.884 4.527 -0.000 0.000 0.335 7 F C 0.465 176.287 175.800 0.037 0.000 1.104 7 F CA -0.901 57.138 58.000 0.066 0.000 1.013 7 F CB 1.043 40.075 39.000 0.052 0.000 1.136 7 F HN -0.211 nan 8.300 nan 0.000 0.470 8 I N 4.470 125.163 120.570 0.204 0.000 2.452 8 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 8 I C 0.216 176.408 176.117 0.125 0.000 1.079 8 I CA -0.097 61.273 61.300 0.116 0.000 1.387 8 I CB 0.384 38.427 38.000 0.073 0.000 1.404 8 I HN 0.624 nan 8.210 nan 0.000 0.522 9 K N 5.271 125.725 120.400 0.089 0.000 2.632 9 K HA 0.487 4.807 4.320 -0.000 0.000 0.267 9 K C -0.205 176.420 176.600 0.043 0.000 1.028 9 K CA -0.968 55.357 56.287 0.064 0.000 1.045 9 K CB 0.746 33.276 32.500 0.052 0.000 1.400 9 K HN 0.507 nan 8.250 nan 0.000 0.522 10 N N -0.043 118.675 118.700 0.030 0.000 2.636 10 N HA 0.115 4.855 4.740 -0.000 0.000 0.261 10 N C -2.376 173.143 175.510 0.016 0.000 1.195 10 N CA -1.128 51.936 53.050 0.022 0.000 0.902 10 N CB 2.020 40.520 38.487 0.022 0.000 1.627 10 N HN 0.241 nan 8.380 nan 0.000 0.491 11 P HA -0.142 nan 4.420 nan 0.000 0.211 11 P C 1.059 178.364 177.300 0.008 0.000 1.179 11 P CA 1.832 64.938 63.100 0.010 0.000 0.910 11 P CB -0.033 31.672 31.700 0.009 0.000 0.785 12 S N -1.192 114.513 115.700 0.008 0.000 2.607 12 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 12 S C 0.754 175.358 174.600 0.005 0.000 0.969 12 S CA -0.214 57.989 58.200 0.006 0.000 0.927 12 S CB -0.954 62.250 63.200 0.006 0.000 0.772 12 S HN -0.042 nan 8.310 nan 0.000 0.533 13 V N 4.527 124.445 119.914 0.006 0.000 2.313 13 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 13 V C -2.013 174.080 176.094 -0.001 0.000 1.017 13 V CA -2.145 60.157 62.300 0.004 0.000 0.823 13 V CB 1.104 32.932 31.823 0.008 0.000 1.010 13 V HN 0.284 nan 8.190 nan 0.000 0.443 14 P HA 0.434 nan 4.420 nan 0.000 0.273 14 P C 0.342 177.626 177.300 -0.028 0.000 1.250 14 P CA 0.761 63.853 63.100 -0.014 0.000 0.793 14 P CB 1.030 32.721 31.700 -0.015 0.000 1.011 15 G N -0.229 108.548 108.800 -0.038 0.000 2.655 15 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.680 15 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.680 15 G C -3.054 171.809 174.900 -0.061 0.000 1.302 15 G CA -0.583 44.474 45.100 -0.071 0.000 0.872 15 G HN 0.640 nan 8.290 nan 0.000 0.540 16 P HA 0.371 nan 4.420 nan 0.000 0.274 16 P C 0.257 177.448 177.300 -0.181 0.000 1.256 16 P CA 0.117 63.058 63.100 -0.264 0.000 0.795 16 P CB 0.414 31.785 31.700 -0.548 0.000 1.038 17 T N 0.242 114.674 114.554 -0.204 0.000 2.913 17 T HA 0.401 4.751 4.350 -0.000 0.000 0.297 17 T C 0.773 175.410 174.700 -0.105 0.000 1.029 17 T CA -0.256 61.770 62.100 -0.124 0.000 1.104 17 T CB 0.492 69.293 68.868 -0.112 0.000 0.964 17 T HN 0.580 nan 8.240 nan 0.000 0.532 21 V N 1.620 121.517 119.914 -0.028 0.000 2.270 21 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 21 V C 2.121 178.187 176.094 -0.047 0.000 1.043 21 V CA 2.256 64.534 62.300 -0.037 0.000 1.014 21 V CB -0.414 31.387 31.823 -0.037 0.000 0.645 21 V HN 0.169 nan 8.190 nan 0.000 0.447 22 R N -0.676 119.794 120.500 -0.049 0.000 2.091 22 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 22 R C 2.437 178.711 176.300 -0.043 0.000 1.136 22 R CA 1.804 57.872 56.100 -0.053 0.000 0.959 22 R CB -1.011 29.255 30.300 -0.057 0.000 0.856 22 R HN 0.628 nan 8.270 nan 0.000 0.437 23 C N 0.771 120.050 119.300 -0.034 0.000 2.432 23 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 23 C C 2.514 177.476 174.990 -0.048 0.000 1.249 23 C CA 0.656 59.655 59.018 -0.032 0.000 1.725 23 C CB -0.960 26.766 27.740 -0.022 0.000 2.028 23 C HN 0.479 nan 8.230 nan 0.000 0.477 24 L N 1.121 122.310 121.223 -0.057 0.000 2.093 24 L HA 0.222 4.562 4.340 -0.000 0.000 0.208 24 L C 1.330 178.134 176.870 -0.110 0.000 1.085 24 L CA 1.414 56.204 54.840 -0.083 0.000 0.755 24 L CB -0.762 41.246 42.059 -0.084 0.000 0.904 24 L HN 0.371 nan 8.230 nan 0.000 0.435 28 L N 1.634 122.766 121.223 -0.150 0.000 2.131 28 L HA 0.081 4.420 4.340 -0.000 0.000 0.206 28 L C 2.714 179.519 176.870 -0.108 0.000 1.087 28 L CA 1.695 56.418 54.840 -0.196 0.000 0.767 28 L CB -0.455 41.385 42.059 -0.365 0.000 0.917 28 L HN 0.435 nan 8.230 nan 0.000 0.441 29 A N -0.256 122.514 122.820 -0.083 0.000 2.067 29 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 29 A C 0.803 178.369 177.584 -0.030 0.000 1.158 29 A CA 0.526 52.535 52.037 -0.047 0.000 0.661 29 A CB -0.406 18.570 19.000 -0.040 0.000 0.801 29 A HN 0.562 nan 8.150 nan 0.000 0.452 30 E N -1.051 119.129 120.200 -0.034 0.000 2.273 30 E HA -0.168 4.182 4.350 -0.000 0.000 0.177 30 E C -2.083 174.509 176.600 -0.013 0.000 1.511 30 E CA 0.129 56.516 56.400 -0.021 0.000 0.675 30 E CB -1.866 27.826 29.700 -0.013 0.000 1.094 30 E HN 0.497 nan 8.360 nan 0.000 0.348 31 P HA 0.181 nan 4.420 nan 0.000 0.278 31 P C 0.370 177.667 177.300 -0.005 0.000 1.268 31 P CA 0.393 63.488 63.100 -0.009 0.000 0.813 31 P CB 0.450 32.142 31.700 -0.013 0.000 1.180 32 G N -1.608 107.190 108.800 -0.003 0.000 2.380 32 G HA2 0.092 4.052 3.960 -0.000 0.000 0.305 32 G HA3 0.092 4.052 3.960 -0.000 0.000 0.305 32 G C -0.127 174.772 174.900 -0.001 0.000 1.672 32 G CA -0.611 44.489 45.100 -0.001 0.000 0.904 32 G HN 0.197 nan 8.290 nan 0.000 0.686 33 K N 0.440 120.838 120.400 -0.002 0.000 2.519 33 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 33 K C 0.985 177.585 176.600 0.000 0.000 1.041 33 K CA 0.600 56.885 56.287 -0.003 0.000 0.954 33 K CB 0.163 32.661 32.500 -0.003 0.000 0.774 33 K HN 0.470 nan 8.250 nan 0.000 0.480 34 N N 0.641 119.343 118.700 0.004 0.000 2.184 34 N HA 0.006 4.746 4.740 -0.000 0.000 0.206 34 N C -0.339 175.180 175.510 0.015 0.000 1.151 34 N CA 0.027 53.083 53.050 0.009 0.000 0.878 34 N CB 0.752 39.245 38.487 0.010 0.000 1.014 34 N HN 0.077 nan 8.380 nan 0.000 0.512 35 D N 0.997 121.405 120.400 0.014 0.000 2.302 35 D HA 0.190 4.830 4.640 -0.000 0.000 0.248 35 D C -0.127 176.192 176.300 0.030 0.000 1.094 35 D CA -0.022 53.991 54.000 0.022 0.000 0.897 35 D CB 2.580 43.391 40.800 0.018 0.000 1.200 35 D HN -0.269 nan 8.370 nan 0.000 0.429 36 V N 1.958 121.904 119.914 0.054 0.000 2.347 36 V HA 0.590 4.710 4.120 -0.000 0.000 0.280 36 V C 0.173 176.330 176.094 0.106 0.000 1.021 36 V CA -0.462 61.894 62.300 0.094 0.000 0.847 36 V CB 1.126 33.032 31.823 0.138 0.000 0.990 36 V HN 0.666 nan 8.190 nan 0.000 0.444 37 A N 4.683 127.566 122.820 0.106 0.000 2.384 37 A HA 0.930 5.250 4.320 -0.000 0.000 0.312 37 A C -0.947 176.737 177.584 0.167 0.000 1.113 37 A CA -0.671 51.425 52.037 0.099 0.000 0.779 37 A CB 2.183 21.210 19.000 0.045 0.000 1.307 37 A HN 0.949 nan 8.150 nan 0.000 0.436 38 V N 0.705 120.697 119.914 0.130 0.000 2.656 38 V HA 0.686 4.806 4.120 -0.000 0.000 0.307 38 V C -1.824 174.315 176.094 0.076 0.000 1.051 38 V CA -0.500 61.891 62.300 0.151 0.000 0.893 38 V CB 1.948 33.837 31.823 0.110 0.000 0.999 38 V HN 0.962 nan 8.190 nan 0.000 0.426 39 D N 4.551 124.993 120.400 0.070 0.000 2.462 39 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 39 D C -0.823 175.496 176.300 0.030 0.000 1.122 39 D CA -0.110 53.910 54.000 0.033 0.000 0.864 39 D CB 1.817 42.627 40.800 0.017 0.000 1.098 39 D HN 0.425 nan 8.370 nan 0.000 0.541 40 V N 3.361 123.286 119.914 0.018 0.000 2.461 40 V HA 0.580 4.700 4.120 -0.000 0.000 0.275 40 V C 1.336 177.433 176.094 0.005 0.000 1.047 40 V CA 0.203 62.511 62.300 0.014 0.000 0.955 40 V CB 1.056 32.885 31.823 0.009 0.000 0.988 40 V HN 0.903 nan 8.190 nan 0.000 0.471 41 G N 3.664 112.468 108.800 0.006 0.000 2.289 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 41 G C 0.745 175.639 174.900 -0.009 0.000 1.089 41 G CA 0.157 45.257 45.100 -0.001 0.000 0.939 41 G HN 1.374 nan 8.290 nan 0.000 0.499 42 C N -0.991 118.307 119.300 -0.004 0.000 2.399 42 C HA 0.368 4.828 4.460 -0.000 0.000 0.296 42 C C 2.873 177.847 174.990 -0.026 0.000 1.415 42 C CA 0.327 59.337 59.018 -0.013 0.000 1.798 42 C CB -1.523 26.218 27.740 0.001 0.000 1.802 42 C HN 2.390 nan 8.230 nan 0.000 0.549 43 G N 1.419 110.207 108.800 -0.020 0.000 2.684 43 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.332 43 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.332 43 G C 0.950 175.835 174.900 -0.025 0.000 1.306 43 G CA 1.687 46.772 45.100 -0.025 0.000 1.002 43 G HN 0.522 nan 8.290 nan 0.000 0.545 44 T N 1.284 115.809 114.554 -0.048 0.000 2.849 44 T HA 0.228 4.577 4.350 -0.000 0.000 0.270 44 T C 2.196 176.886 174.700 -0.017 0.000 1.066 44 T CA 2.798 64.878 62.100 -0.033 0.000 1.130 44 T CB -0.557 68.263 68.868 -0.081 0.000 0.864 44 T HN 2.370 nan 8.240 nan 0.000 0.481 45 G N -0.370 108.393 108.800 -0.061 0.000 2.211 45 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.201 45 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.201 45 G C 1.050 175.905 174.900 -0.076 0.000 0.997 45 G CA 0.150 45.239 45.100 -0.018 0.000 0.652 45 G HN 0.641 nan 8.290 nan 0.000 0.500 46 G N 0.970 109.584 108.800 -0.310 0.000 2.672 46 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 46 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 46 G C 1.860 176.663 174.900 -0.160 0.000 1.238 46 G CA 2.841 47.666 45.100 -0.458 0.000 0.791 46 G HN 1.113 nan 8.290 nan 0.000 0.606 47 V N 0.687 120.521 119.914 -0.134 0.000 2.380 47 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 47 V C 3.122 179.194 176.094 -0.037 0.000 1.063 47 V CA 2.475 64.732 62.300 -0.072 0.000 1.055 47 V CB -1.015 30.770 31.823 -0.063 0.000 0.657 47 V HN 0.450 nan 8.190 nan 0.000 0.455 48 T N 0.123 114.661 114.554 -0.027 0.000 2.737 48 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 48 T C 1.966 176.669 174.700 0.005 0.000 1.038 48 T CA 1.232 63.329 62.100 -0.006 0.000 1.144 48 T CB -0.302 68.568 68.868 0.004 0.000 0.866 48 T HN 0.214 nan 8.240 nan 0.000 0.434 49 L N 1.568 122.810 121.223 0.032 0.000 2.013 49 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 49 L C 2.418 179.294 176.870 0.010 0.000 1.073 49 L CA 2.022 56.890 54.840 0.048 0.000 0.753 49 L CB -0.931 41.216 42.059 0.147 0.000 0.890 49 L HN 0.221 nan 8.230 nan 0.000 0.432 50 E N -0.031 120.176 120.200 0.011 0.000 2.017 50 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 50 E C 2.342 178.933 176.600 -0.014 0.000 0.997 50 E CA 1.313 57.709 56.400 -0.005 0.000 0.804 50 E CB -0.417 29.278 29.700 -0.008 0.000 0.757 50 E HN 0.507 nan 8.360 nan 0.000 0.448 51 L N 0.534 121.747 121.223 -0.015 0.000 2.083 51 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 51 L C 2.475 179.333 176.870 -0.021 0.000 1.083 51 L CA 1.097 55.927 54.840 -0.017 0.000 0.752 51 L CB -0.532 41.518 42.059 -0.015 0.000 0.899 51 L HN 0.055 nan 8.230 nan 0.000 0.433 52 A N 0.098 122.906 122.820 -0.020 0.000 2.093 52 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 52 A C 2.130 179.700 177.584 -0.023 0.000 1.162 52 A CA 1.928 53.950 52.037 -0.025 0.000 0.655 52 A CB -0.928 18.064 19.000 -0.014 0.000 0.805 52 A HN 0.491 nan 8.150 nan 0.000 0.461 53 G N -2.578 106.210 108.800 -0.020 0.000 3.324 53 G HA2 0.289 4.249 3.960 -0.000 0.000 0.251 53 G HA3 0.289 4.249 3.960 -0.000 0.000 0.251 53 G C 1.113 176.003 174.900 -0.017 0.000 1.072 53 G CA 0.057 45.146 45.100 -0.019 0.000 0.787 53 G HN 0.408 nan 8.290 nan 0.000 0.537 54 R N -0.180 120.310 120.500 -0.017 0.000 2.531 54 R HA 0.317 4.657 4.340 -0.000 0.000 0.316 54 R C 0.038 176.331 176.300 -0.013 0.000 0.955 54 R CA 0.097 56.189 56.100 -0.014 0.000 1.120 54 R CB 1.086 31.378 30.300 -0.014 0.000 1.361 54 R HN 0.299 nan 8.270 nan 0.000 0.534 55 V N -3.725 116.179 119.914 -0.016 0.000 3.105 55 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 55 V C 0.728 176.811 176.094 -0.019 0.000 1.287 55 V CA -1.033 61.259 62.300 -0.013 0.000 1.066 55 V CB 1.927 33.744 31.823 -0.010 0.000 1.105 55 V HN -0.096 nan 8.190 nan 0.000 0.462 56 R N -0.144 120.346 120.500 -0.016 0.000 2.075 56 R HA 0.306 4.646 4.340 -0.000 0.000 0.226 56 R C 1.038 177.309 176.300 -0.050 0.000 1.114 56 R CA 1.118 57.206 56.100 -0.021 0.000 0.972 56 R CB 0.220 30.518 30.300 -0.004 0.000 0.869 56 R HN 0.809 nan 8.270 nan 0.000 0.437 57 R N -0.476 119.983 120.500 -0.068 0.000 2.594 57 R HA 0.329 4.669 4.340 -0.000 0.000 0.265 57 R C -2.034 174.150 176.300 -0.193 0.000 1.070 57 R CA -0.660 55.340 56.100 -0.167 0.000 0.909 57 R CB 2.172 32.342 30.300 -0.216 0.000 1.243 57 R HN -0.018 nan 8.270 nan 0.000 0.455 58 V N 3.760 123.507 119.914 -0.278 0.000 2.588 58 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 58 V C -1.342 174.562 176.094 -0.316 0.000 1.042 58 V CA -0.776 61.413 62.300 -0.185 0.000 0.877 58 V CB 1.762 33.535 31.823 -0.082 0.000 0.996 58 V HN 0.642 nan 8.190 nan 0.000 0.425 59 Y N 2.444 122.745 120.300 0.003 0.000 2.331 59 Y HA 0.712 5.262 4.550 -0.000 0.000 0.338 59 Y C 0.507 176.408 175.900 0.002 0.000 0.976 59 Y CA -0.497 57.606 58.100 0.004 0.000 1.137 59 Y CB 1.790 40.253 38.460 0.004 0.000 1.172 59 Y HN 0.728 nan 8.280 nan 0.000 0.478 60 A N 5.771 128.648 122.820 0.095 0.000 2.271 60 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 60 A C -0.664 176.961 177.584 0.068 0.000 1.245 60 A CA -0.537 51.537 52.037 0.062 0.000 0.857 60 A CB 0.137 19.155 19.000 0.029 0.000 1.175 60 A HN 0.788 nan 8.150 nan 0.000 0.512 61 I N 1.640 122.244 120.570 0.057 0.000 2.603 61 I HA 0.548 4.718 4.170 -0.000 0.000 0.300 61 I C -0.848 175.285 176.117 0.027 0.000 1.017 61 I CA -0.565 60.762 61.300 0.045 0.000 1.098 61 I CB 2.274 40.299 38.000 0.042 0.000 1.279 61 I HN 0.612 nan 8.210 nan 0.000 0.437 62 D N 3.735 124.149 120.400 0.023 0.000 2.530 62 D HA 0.061 4.701 4.640 -0.000 0.000 0.193 62 D C 0.405 176.714 176.300 0.014 0.000 1.243 62 D CA -0.466 53.544 54.000 0.016 0.000 0.803 62 D CB 1.619 42.428 40.800 0.013 0.000 1.955 62 D HN 0.701 nan 8.370 nan 0.000 0.529 63 R N 3.028 123.535 120.500 0.011 0.000 2.096 63 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 63 R C 0.503 176.810 176.300 0.010 0.000 1.127 63 R CA 0.705 56.811 56.100 0.010 0.000 0.968 63 R CB -0.363 29.942 30.300 0.008 0.000 0.861 63 R HN 0.181 nan 8.270 nan 0.000 0.440 64 N N 2.246 120.952 118.700 0.009 0.000 2.431 64 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 64 N C -2.009 173.508 175.510 0.011 0.000 1.184 64 N CA -1.908 51.147 53.050 0.009 0.000 0.943 64 N CB 1.548 40.040 38.487 0.008 0.000 1.080 64 N HN -0.089 nan 8.380 nan 0.000 0.477 65 P HA -0.117 nan 4.420 nan 0.000 0.218 65 P C 0.732 178.040 177.300 0.014 0.000 1.148 65 P CA 0.922 64.030 63.100 0.013 0.000 0.822 65 P CB 0.330 32.037 31.700 0.012 0.000 0.784 66 E N -0.518 119.689 120.200 0.013 0.000 2.106 66 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 66 E C 2.034 178.643 176.600 0.016 0.000 0.984 66 E CA 1.266 57.674 56.400 0.014 0.000 0.806 66 E CB -0.761 28.947 29.700 0.012 0.000 0.750 66 E HN 0.144 nan 8.360 nan 0.000 0.458 67 A N 1.370 124.198 122.820 0.014 0.000 1.873 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 67 A C 2.168 179.764 177.584 0.019 0.000 1.186 67 A CA 0.957 53.003 52.037 0.014 0.000 0.616 67 A CB -0.435 18.571 19.000 0.009 0.000 0.823 67 A HN 0.144 nan 8.150 nan 0.000 0.442 68 I N -0.013 120.568 120.570 0.019 0.000 2.335 68 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 68 I C 2.665 178.797 176.117 0.025 0.000 1.129 68 I CA 1.868 63.182 61.300 0.022 0.000 1.402 68 I CB -1.212 36.801 38.000 0.022 0.000 1.069 68 I HN 0.398 nan 8.210 nan 0.000 0.424 69 S N 0.035 115.749 115.700 0.023 0.000 2.371 69 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 69 S C 2.050 176.668 174.600 0.031 0.000 1.029 69 S CA 1.814 60.028 58.200 0.024 0.000 0.978 69 S CB -0.097 63.115 63.200 0.020 0.000 0.833 69 S HN 0.439 nan 8.310 nan 0.000 0.466 70 T N 1.286 115.859 114.554 0.033 0.000 2.788 70 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 70 T C 1.862 176.600 174.700 0.064 0.000 1.044 70 T CA 1.839 63.966 62.100 0.045 0.000 1.139 70 T CB -0.736 68.156 68.868 0.039 0.000 0.867 70 T HN 0.456 nan 8.240 nan 0.000 0.454 71 T N 1.262 115.848 114.554 0.054 0.000 2.777 71 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 71 T C 1.107 175.850 174.700 0.072 0.000 1.040 71 T CA 0.805 62.945 62.100 0.066 0.000 1.141 71 T CB -0.147 68.746 68.868 0.042 0.000 0.868 71 T HN 0.403 nan 8.240 nan 0.000 0.444 75 L N 2.282 123.591 121.223 0.143 0.000 2.046 75 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 75 L C 2.334 179.255 176.870 0.086 0.000 1.077 75 L CA 1.637 56.546 54.840 0.115 0.000 0.747 75 L CB -0.210 41.891 42.059 0.069 0.000 0.896 75 L HN 0.189 nan 8.230 nan 0.000 0.432 76 Q N -0.724 119.106 119.800 0.049 0.000 2.079 76 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 76 Q C 2.268 178.259 176.000 -0.015 0.000 0.974 76 Q CA 0.973 56.786 55.803 0.016 0.000 0.840 76 Q CB -0.021 28.721 28.738 0.005 0.000 0.898 76 Q HN 0.355 nan 8.270 nan 0.000 0.430 77 R N 0.063 120.530 120.500 -0.056 0.000 2.148 77 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 77 R C 1.301 177.448 176.300 -0.256 0.000 1.103 77 R CA 1.111 57.105 56.100 -0.176 0.000 0.983 77 R CB -0.453 29.688 30.300 -0.266 0.000 0.874 77 R HN 0.451 nan 8.270 nan 0.000 0.451 78 H N -0.641 118.402 119.070 -0.045 0.000 2.551 78 H HA 0.187 4.743 4.556 -0.000 0.000 0.271 78 H C 0.704 176.014 175.328 -0.030 0.000 0.984 78 H CA 0.555 56.573 56.048 -0.050 0.000 1.164 78 H CB 0.499 30.226 29.762 -0.058 0.000 1.437 78 H HN 0.349 nan 8.280 nan 0.000 0.550 79 G N 1.557 110.390 108.800 0.056 0.000 2.225 79 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 79 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 79 G C 0.098 175.021 174.900 0.037 0.000 1.024 79 G CA 0.526 45.645 45.100 0.032 0.000 0.784 79 G HN 0.281 nan 8.290 nan 0.000 0.507 80 L N -2.186 119.070 121.223 0.053 0.000 2.271 80 L HA 0.874 5.214 4.340 -0.000 0.000 0.265 80 L C 1.429 178.314 176.870 0.025 0.000 1.013 80 L CA -0.528 54.333 54.840 0.034 0.000 0.820 80 L CB 1.847 43.928 42.059 0.037 0.000 1.352 80 L HN 0.771 nan 8.230 nan 0.000 0.443 81 G N -0.495 108.310 108.800 0.008 0.000 2.273 81 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.162 81 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.162 81 G C 0.235 175.124 174.900 -0.018 0.000 1.006 81 G CA 0.132 45.231 45.100 -0.002 0.000 0.704 81 G HN 0.673 nan 8.290 nan 0.000 0.487 82 D N 1.549 121.938 120.400 -0.018 0.000 2.092 82 D HA -0.066 4.574 4.640 -0.000 0.000 0.193 82 D C 1.915 178.188 176.300 -0.044 0.000 0.994 82 D CA 1.662 55.647 54.000 -0.024 0.000 0.828 82 D CB -0.065 40.723 40.800 -0.019 0.000 0.963 82 D HN 0.571 nan 8.370 nan 0.000 0.450 83 N N 0.524 119.191 118.700 -0.055 0.000 2.466 83 N HA 0.039 4.779 4.740 -0.000 0.000 0.251 83 N C -1.046 174.386 175.510 -0.130 0.000 1.164 83 N CA -0.034 52.963 53.050 -0.089 0.000 0.888 83 N CB 0.278 38.720 38.487 -0.075 0.000 1.177 83 N HN -0.027 nan 8.380 nan 0.000 0.498 84 V N 0.100 119.949 119.914 -0.109 0.000 2.483 84 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 84 V C -0.254 175.776 176.094 -0.108 0.000 1.027 84 V CA -0.634 61.594 62.300 -0.119 0.000 0.855 84 V CB 1.792 33.580 31.823 -0.058 0.000 0.995 84 V HN 0.120 nan 8.190 nan 0.000 0.424 85 T N 6.693 121.156 114.554 -0.151 0.000 2.770 85 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 85 T C 0.070 174.779 174.700 0.015 0.000 0.997 85 T CA -0.111 61.955 62.100 -0.058 0.000 0.949 85 T CB 0.516 69.363 68.868 -0.036 0.000 0.941 85 T HN 0.328 nan 8.240 nan 0.000 0.457 89 G N 2.351 111.161 108.800 0.017 0.000 2.321 89 G HA2 0.161 4.121 3.960 -0.000 0.000 0.298 89 G HA3 0.161 4.121 3.960 -0.000 0.000 0.298 89 G C -1.384 173.523 174.900 0.012 0.000 1.385 89 G CA -0.828 44.280 45.100 0.014 0.000 0.856 89 G HN 0.279 nan 8.290 nan 0.000 0.584 90 D N 0.101 120.506 120.400 0.009 0.000 2.414 90 D HA 0.510 5.150 4.640 -0.000 0.000 0.242 90 D C 1.592 177.896 176.300 0.007 0.000 1.129 90 D CA 0.752 54.757 54.000 0.007 0.000 0.885 90 D CB 1.557 42.360 40.800 0.006 0.000 1.198 90 D HN 0.739 nan 8.370 nan 0.000 0.437 91 A N 5.012 127.836 122.820 0.007 0.000 1.883 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 91 A C -0.578 177.006 177.584 0.000 0.000 1.186 91 A CA 1.286 53.326 52.037 0.005 0.000 0.624 91 A CB -1.412 17.591 19.000 0.006 0.000 0.822 91 A HN 0.580 nan 8.150 nan 0.000 0.444 92 P HA -0.141 nan 4.420 nan 0.000 0.215 92 P C 1.159 178.455 177.300 -0.007 0.000 1.153 92 P CA 1.470 64.568 63.100 -0.002 0.000 0.853 92 P CB -0.058 31.642 31.700 0.001 0.000 0.788 93 E N -0.609 119.588 120.200 -0.004 0.000 2.112 93 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 93 E C 2.078 178.671 176.600 -0.011 0.000 0.979 93 E CA 0.887 57.283 56.400 -0.006 0.000 0.814 93 E CB -0.504 29.195 29.700 -0.002 0.000 0.762 93 E HN 0.140 nan 8.360 nan 0.000 0.460 94 A N 1.658 124.473 122.820 -0.007 0.000 1.902 94 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 94 A C 2.234 179.798 177.584 -0.034 0.000 1.181 94 A CA 0.992 53.024 52.037 -0.009 0.000 0.623 94 A CB -0.644 18.360 19.000 0.006 0.000 0.818 94 A HN 0.113 nan 8.150 nan 0.000 0.443 95 L N -0.722 120.479 121.223 -0.037 0.000 2.046 95 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 95 L C 2.665 179.487 176.870 -0.079 0.000 1.077 95 L CA 1.329 56.130 54.840 -0.064 0.000 0.747 95 L CB -0.739 41.296 42.059 -0.040 0.000 0.896 95 L HN 0.482 nan 8.230 nan 0.000 0.432 96 C N 0.114 119.383 119.300 -0.051 0.000 2.403 96 C HA -0.190 4.270 4.460 -0.000 0.000 0.282 96 C C 2.213 177.167 174.990 -0.060 0.000 1.297 96 C CA 0.896 59.886 59.018 -0.047 0.000 1.785 96 C CB -1.124 26.599 27.740 -0.028 0.000 1.963 96 C HN 0.416 nan 8.230 nan 0.000 0.507 97 K N 0.002 120.360 120.400 -0.069 0.000 2.469 97 K HA 0.337 4.657 4.320 -0.000 0.000 0.201 97 K C -0.059 176.461 176.600 -0.133 0.000 1.028 97 K CA 0.351 56.597 56.287 -0.070 0.000 1.170 97 K CB 0.106 32.583 32.500 -0.039 0.000 0.874 97 K HN 0.504 nan 8.250 nan 0.000 0.507 98 I N 1.298 121.744 120.570 -0.206 0.000 2.530 98 I HA 0.292 4.462 4.170 -0.000 0.000 0.297 98 I C -2.296 173.656 176.117 -0.275 0.000 1.011 98 I CA -2.922 58.137 61.300 -0.402 0.000 1.107 98 I CB 1.733 39.365 38.000 -0.614 0.000 1.285 98 I HN -0.203 nan 8.210 nan 0.000 0.436 99 P HA 0.024 nan 4.420 nan 0.000 0.280 99 P C -0.982 176.264 177.300 -0.090 0.000 1.278 99 P CA -0.261 62.777 63.100 -0.103 0.000 0.787 99 P CB 0.357 32.045 31.700 -0.020 0.000 1.163 100 D N 0.003 120.385 120.400 -0.029 0.000 2.368 100 D HA 0.146 4.786 4.640 -0.000 0.000 0.240 100 D C 0.183 176.489 176.300 0.010 0.000 1.169 100 D CA 0.478 54.472 54.000 -0.010 0.000 0.906 100 D CB 0.234 41.039 40.800 0.008 0.000 1.187 100 D HN 0.193 nan 8.370 nan 0.000 0.435 101 I N -1.735 118.847 120.570 0.020 0.000 2.846 101 I HA 0.338 4.508 4.170 -0.000 0.000 0.307 101 I C -0.037 176.107 176.117 0.045 0.000 1.053 101 I CA -0.712 60.614 61.300 0.044 0.000 1.050 101 I CB 2.061 40.087 38.000 0.044 0.000 1.239 101 I HN 0.141 nan 8.210 nan 0.000 0.439 102 D N 3.392 123.821 120.400 0.049 0.000 2.338 102 D HA 0.306 4.946 4.640 -0.000 0.000 0.224 102 D C 0.634 176.953 176.300 0.031 0.000 0.967 102 D CA 1.385 55.409 54.000 0.039 0.000 0.896 102 D CB 1.116 41.938 40.800 0.036 0.000 1.028 102 D HN 0.489 nan 8.370 nan 0.000 0.493 103 I N 0.620 121.209 120.570 0.031 0.000 2.530 103 I HA 0.529 4.699 4.170 -0.000 0.000 0.297 103 I C -0.661 175.467 176.117 0.019 0.000 1.011 103 I CA -1.009 60.302 61.300 0.018 0.000 1.107 103 I CB 2.296 40.304 38.000 0.013 0.000 1.285 103 I HN -0.201 nan 8.210 nan 0.000 0.436 104 A N 5.736 128.555 122.820 -0.001 0.000 2.385 104 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 104 A C -1.121 176.453 177.584 -0.017 0.000 1.094 104 A CA -0.462 51.572 52.037 -0.005 0.000 0.729 104 A CB 1.288 20.278 19.000 -0.018 0.000 1.194 104 A HN 0.413 nan 8.150 nan 0.000 0.442 105 V N 3.057 122.966 119.914 -0.008 0.000 2.409 105 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 105 V C -0.422 175.665 176.094 -0.011 0.000 1.020 105 V CA -0.500 61.791 62.300 -0.015 0.000 0.848 105 V CB 1.673 33.486 31.823 -0.016 0.000 0.990 105 V HN 0.636 nan 8.190 nan 0.000 0.430 106 V N 4.937 124.842 119.914 -0.015 0.000 2.304 106 V HA 0.580 4.700 4.120 -0.000 0.000 0.278 106 V C 0.892 176.980 176.094 -0.011 0.000 1.018 106 V CA 0.070 62.363 62.300 -0.011 0.000 0.814 106 V CB 0.854 32.670 31.823 -0.013 0.000 1.021 106 V HN 0.918 nan 8.190 nan 0.000 0.440 107 G N 3.487 112.280 108.800 -0.011 0.000 3.048 107 G HA2 0.351 4.311 3.960 -0.000 0.000 0.151 107 G HA3 0.351 4.311 3.960 -0.000 0.000 0.151 107 G C 0.831 175.727 174.900 -0.008 0.000 1.803 107 G CA 0.020 45.111 45.100 -0.014 0.000 1.047 107 G HN 1.008 nan 8.290 nan 0.000 0.513 108 G N 0.161 108.956 108.800 -0.008 0.000 2.151 108 G HA2 0.252 4.212 3.960 -0.000 0.000 0.269 108 G HA3 0.252 4.212 3.960 -0.000 0.000 0.269 108 G C 1.431 176.332 174.900 0.001 0.000 1.069 108 G CA 0.987 46.084 45.100 -0.003 0.000 1.080 108 G HN 1.099 nan 8.290 nan 0.000 0.405 109 S N 2.750 118.452 115.700 0.004 0.000 2.393 109 S HA -0.140 4.330 4.470 -0.000 0.000 0.234 109 S C 2.217 176.821 174.600 0.008 0.000 1.064 109 S CA 1.489 59.694 58.200 0.008 0.000 1.088 109 S CB -0.739 62.469 63.200 0.014 0.000 0.939 109 S HN 2.373 nan 8.310 nan 0.000 0.448 110 G N 0.661 109.465 108.800 0.008 0.000 2.160 110 G HA2 0.169 4.129 3.960 -0.000 0.000 0.244 110 G HA3 0.169 4.129 3.960 -0.000 0.000 0.244 110 G C 1.233 176.139 174.900 0.009 0.000 1.022 110 G CA 0.653 45.758 45.100 0.007 0.000 0.741 110 G HN 1.882 nan 8.290 nan 0.000 0.508 111 G N -0.801 108.006 108.800 0.012 0.000 2.200 111 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 111 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 111 G C 0.519 175.428 174.900 0.015 0.000 0.986 111 G CA 1.410 46.519 45.100 0.014 0.000 0.677 111 G HN 1.133 nan 8.290 nan 0.000 0.532 112 E N -0.939 119.269 120.200 0.014 0.000 2.734 112 E HA 0.337 4.686 4.350 -0.000 0.000 0.211 112 E C 1.859 178.468 176.600 0.014 0.000 0.991 112 E CA -0.420 55.988 56.400 0.013 0.000 1.065 112 E CB 0.376 30.083 29.700 0.010 0.000 1.047 112 E HN 0.276 nan 8.360 nan 0.000 0.470 113 L N 1.494 122.727 121.223 0.017 0.000 2.013 113 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 113 L C 2.383 179.264 176.870 0.018 0.000 1.073 113 L CA 2.144 56.993 54.840 0.016 0.000 0.753 113 L CB -0.367 41.703 42.059 0.020 0.000 0.890 113 L HN 0.208 nan 8.230 nan 0.000 0.432 114 Q N -0.615 119.200 119.800 0.023 0.000 2.002 114 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 114 Q C 2.282 178.296 176.000 0.024 0.000 0.988 114 Q CA 2.284 58.102 55.803 0.026 0.000 0.843 114 Q CB -0.292 28.464 28.738 0.029 0.000 0.908 114 Q HN 0.718 nan 8.270 nan 0.000 0.420 115 E N 0.015 120.227 120.200 0.020 0.000 2.118 115 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 115 E C 2.001 178.611 176.600 0.017 0.000 0.992 115 E CA 1.232 57.642 56.400 0.017 0.000 0.804 115 E CB -0.169 29.539 29.700 0.013 0.000 0.741 115 E HN 0.478 nan 8.360 nan 0.000 0.458 116 I N 0.638 121.216 120.570 0.014 0.000 2.226 116 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 116 I C 2.289 178.416 176.117 0.016 0.000 1.100 116 I CA 0.914 62.221 61.300 0.011 0.000 1.374 116 I CB -0.127 37.877 38.000 0.007 0.000 1.057 116 I HN 0.242 nan 8.210 nan 0.000 0.413 117 L N -0.119 121.116 121.223 0.021 0.000 2.109 117 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 117 L C 2.775 179.685 176.870 0.067 0.000 1.086 117 L CA 1.058 55.918 54.840 0.033 0.000 0.760 117 L CB -0.599 41.479 42.059 0.030 0.000 0.910 117 L HN 0.176 nan 8.230 nan 0.000 0.437 118 R N 0.326 120.859 120.500 0.054 0.000 2.083 118 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 118 R C 2.238 178.567 176.300 0.048 0.000 1.137 118 R CA 1.589 57.721 56.100 0.054 0.000 0.951 118 R CB -0.597 29.723 30.300 0.033 0.000 0.851 118 R HN 0.366 nan 8.270 nan 0.000 0.434 119 I N 0.820 121.409 120.570 0.031 0.000 2.179 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 119 I C 2.450 178.584 176.117 0.029 0.000 1.088 119 I CA 1.422 62.735 61.300 0.021 0.000 1.357 119 I CB -0.396 37.608 38.000 0.007 0.000 1.051 119 I HN 0.122 nan 8.210 nan 0.000 0.409 120 I N 0.836 121.428 120.570 0.036 0.000 2.194 120 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 120 I C 2.661 178.834 176.117 0.093 0.000 1.093 120 I CA 1.538 62.864 61.300 0.044 0.000 1.355 120 I CB -0.493 37.522 38.000 0.025 0.000 1.046 120 I HN 0.258 nan 8.210 nan 0.000 0.413 121 K N 0.780 121.269 120.400 0.148 0.000 2.147 121 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 121 K C 1.279 177.937 176.600 0.096 0.000 1.049 121 K CA 1.582 57.997 56.287 0.213 0.000 0.936 121 K CB -0.017 32.619 32.500 0.227 0.000 0.722 121 K HN 0.265 nan 8.250 nan 0.000 0.446 122 D N 0.716 121.149 120.400 0.055 0.000 2.347 122 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 122 D C 0.392 176.704 176.300 0.020 0.000 0.976 122 D CA 0.959 54.973 54.000 0.024 0.000 0.884 122 D CB 0.321 41.128 40.800 0.011 0.000 0.915 122 D HN 0.279 nan 8.370 nan 0.000 0.526 123 K N 0.046 120.464 120.400 0.029 0.000 2.564 123 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 123 K C -0.280 176.340 176.600 0.032 0.000 1.053 123 K CA -0.421 55.876 56.287 0.017 0.000 1.072 123 K CB 1.230 33.726 32.500 -0.007 0.000 0.822 123 K HN -0.117 nan 8.250 nan 0.000 0.497 124 L N 2.688 123.947 121.223 0.061 0.000 2.282 124 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 124 L C -0.208 176.701 176.870 0.065 0.000 1.075 124 L CA -0.134 54.753 54.840 0.079 0.000 0.839 124 L CB 0.115 42.264 42.059 0.149 0.000 1.219 124 L HN -0.001 nan 8.230 nan 0.000 0.434 125 K N 4.719 125.148 120.400 0.049 0.000 2.339 125 K HA 0.058 4.378 4.320 -0.000 0.000 0.260 125 K C -2.146 174.483 176.600 0.048 0.000 0.989 125 K CA -1.149 55.163 56.287 0.040 0.000 0.888 125 K CB -0.346 32.175 32.500 0.035 0.000 0.983 125 K HN 0.417 nan 8.250 nan 0.000 0.515 126 P HA -0.047 nan 4.420 nan 0.000 0.268 126 P C -0.005 177.323 177.300 0.047 0.000 1.208 126 P CA 0.574 63.698 63.100 0.040 0.000 0.777 126 P CB 0.392 32.108 31.700 0.027 0.000 0.875 127 G N 1.208 110.041 108.800 0.055 0.000 2.305 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.287 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.287 127 G C 0.581 175.516 174.900 0.057 0.000 1.036 127 G CA -0.050 45.084 45.100 0.055 0.000 0.887 127 G HN 0.858 nan 8.290 nan 0.000 0.505 128 G N -0.953 107.892 108.800 0.075 0.000 2.448 128 G HA2 0.666 4.626 3.960 -0.000 0.000 0.285 128 G HA3 0.666 4.626 3.960 -0.000 0.000 0.285 128 G C -0.030 174.899 174.900 0.050 0.000 1.176 128 G CA -0.885 44.253 45.100 0.063 0.000 0.852 128 G HN 0.516 nan 8.290 nan 0.000 0.530 129 R N -0.011 120.500 120.500 0.018 0.000 2.589 129 R HA 0.584 4.924 4.340 -0.000 0.000 0.293 129 R C -0.504 175.767 176.300 -0.049 0.000 0.963 129 R CA -0.492 55.604 56.100 -0.006 0.000 0.905 129 R CB 2.220 32.523 30.300 0.004 0.000 1.144 129 R HN 0.378 nan 8.270 nan 0.000 0.459 130 I N 4.320 124.828 120.570 -0.105 0.000 2.439 130 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 130 I C -0.723 175.351 176.117 -0.072 0.000 1.021 130 I CA -0.554 60.662 61.300 -0.140 0.000 1.091 130 I CB 1.546 39.356 38.000 -0.317 0.000 1.242 130 I HN 0.430 nan 8.210 nan 0.000 0.439 131 I N 6.905 127.454 120.570 -0.035 0.000 2.389 131 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 131 I C -0.542 175.571 176.117 -0.007 0.000 0.999 131 I CA -0.874 60.430 61.300 0.007 0.000 1.129 131 I CB 2.001 39.990 38.000 -0.017 0.000 1.288 131 I HN 0.147 nan 8.210 nan 0.000 0.444 132 V N 4.922 124.842 119.914 0.010 0.000 2.384 132 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 132 V C 0.212 176.312 176.094 0.011 0.000 1.020 132 V CA -0.458 61.841 62.300 -0.002 0.000 0.850 132 V CB 1.637 33.452 31.823 -0.013 0.000 0.987 132 V HN 0.729 nan 8.190 nan 0.000 0.436 133 T N 4.082 118.637 114.554 0.000 0.000 2.882 133 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 133 T C 0.020 174.722 174.700 0.004 0.000 0.992 133 T CA -0.302 61.798 62.100 0.000 0.000 1.076 133 T CB 1.548 70.408 68.868 -0.013 0.000 0.961 133 T HN 0.972 nan 8.240 nan 0.000 0.490 134 A N 2.547 125.372 122.820 0.009 0.000 2.408 134 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 134 A C 0.182 177.773 177.584 0.011 0.000 1.040 134 A CA -0.548 51.497 52.037 0.012 0.000 0.707 134 A CB 0.802 19.815 19.000 0.021 0.000 1.235 134 A HN 0.700 nan 8.150 nan 0.000 0.418 135 I N 1.436 122.011 120.570 0.008 0.000 3.790 135 I HA 0.191 4.361 4.170 -0.000 0.000 0.305 135 I C 0.376 176.499 176.117 0.010 0.000 1.253 135 I CA 0.784 62.088 61.300 0.006 0.000 1.355 135 I CB -0.233 37.767 38.000 0.000 0.000 1.137 135 I HN 0.550 nan 8.210 nan 0.000 0.435 136 L N 0.640 121.871 121.223 0.014 0.000 2.312 136 L HA 0.200 4.540 4.340 -0.000 0.000 0.281 136 L C 1.402 178.288 176.870 0.026 0.000 1.070 136 L CA -0.177 54.673 54.840 0.016 0.000 0.805 136 L CB 2.050 44.118 42.059 0.015 0.000 1.174 136 L HN 0.052 nan 8.230 nan 0.000 0.434 137 L N 2.087 123.324 121.223 0.022 0.000 1.989 137 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 137 L C 2.135 179.036 176.870 0.051 0.000 1.071 137 L CA 1.800 56.659 54.840 0.032 0.000 0.749 137 L CB 0.039 42.107 42.059 0.015 0.000 0.890 137 L HN 0.692 nan 8.230 nan 0.000 0.431 138 E N -0.714 119.506 120.200 0.033 0.000 2.171 138 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 138 E C 1.980 178.640 176.600 0.099 0.000 0.997 138 E CA 1.809 58.236 56.400 0.044 0.000 0.810 138 E CB -0.476 29.231 29.700 0.011 0.000 0.738 138 E HN 0.505 nan 8.360 nan 0.000 0.467 139 T N 0.654 115.251 114.554 0.071 0.000 2.821 139 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 139 T C 1.534 176.280 174.700 0.078 0.000 1.046 139 T CA 1.190 63.330 62.100 0.067 0.000 1.139 139 T CB -0.087 68.805 68.868 0.039 0.000 0.871 139 T HN 0.148 nan 8.240 nan 0.000 0.454 140 K N 0.417 120.867 120.400 0.083 0.000 2.057 140 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 140 K C 1.978 178.634 176.600 0.094 0.000 1.049 140 K CA 1.164 57.494 56.287 0.071 0.000 0.931 140 K CB -0.364 32.177 32.500 0.068 0.000 0.714 140 K HN 0.279 nan 8.250 nan 0.000 0.440 141 F N 2.526 122.475 119.950 -0.003 0.000 2.069 141 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 141 F C 2.460 178.259 175.800 -0.002 0.000 1.113 141 F CA 1.898 59.897 58.000 -0.003 0.000 1.214 141 F CB -0.156 38.843 39.000 -0.002 0.000 0.978 141 F HN -0.008 nan 8.300 nan 0.000 0.474 142 E N 1.217 121.566 120.200 0.247 0.000 2.118 142 E HA -0.075 4.274 4.350 -0.000 0.000 0.195 142 E C 1.087 177.689 176.600 0.002 0.000 0.992 142 E CA 0.872 57.348 56.400 0.126 0.000 0.804 142 E CB -0.490 29.293 29.700 0.137 0.000 0.741 142 E HN 0.458 nan 8.360 nan 0.000 0.458 146 C N 1.966 121.234 119.300 -0.052 0.000 2.442 146 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 146 C C 2.534 177.546 174.990 0.037 0.000 1.237 146 C CA 0.915 59.934 59.018 0.001 0.000 1.722 146 C CB -1.209 26.540 27.740 0.016 0.000 2.056 146 C HN 0.431 nan 8.230 nan 0.000 0.469 147 L N 0.433 121.679 121.223 0.037 0.000 2.129 147 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 147 L C 2.889 179.854 176.870 0.158 0.000 1.087 147 L CA 1.541 56.456 54.840 0.124 0.000 0.757 147 L CB -0.699 41.360 42.059 -0.000 0.000 0.896 147 L HN 0.432 nan 8.230 nan 0.000 0.434 148 R N 0.004 120.528 120.500 0.041 0.000 2.073 148 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 148 R C 1.810 178.116 176.300 0.010 0.000 1.120 148 R CA 1.393 57.502 56.100 0.016 0.000 0.967 148 R CB -0.074 30.201 30.300 -0.043 0.000 0.862 148 R HN 0.296 nan 8.270 nan 0.000 0.436 149 D N 0.678 121.080 120.400 0.003 0.000 2.263 149 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 149 D C 1.336 177.631 176.300 -0.007 0.000 0.971 149 D CA 0.949 54.946 54.000 -0.005 0.000 0.867 149 D CB 0.135 40.934 40.800 -0.001 0.000 0.929 149 D HN 0.318 nan 8.370 nan 0.000 0.492 150 L N -0.522 120.715 121.223 0.022 0.000 2.629 150 L HA 0.196 4.535 4.340 -0.000 0.000 0.230 150 L C 1.292 178.040 176.870 -0.204 0.000 1.151 150 L CA 0.080 54.899 54.840 -0.034 0.000 0.924 150 L CB 0.020 42.134 42.059 0.091 0.000 1.137 150 L HN 0.017 nan 8.230 nan 0.000 0.457 151 G N -0.005 108.718 108.800 -0.129 0.000 2.160 151 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 151 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 151 G C 0.093 174.874 174.900 -0.199 0.000 1.008 151 G CA -0.122 44.874 45.100 -0.174 0.000 0.724 151 G HN 0.253 nan 8.290 nan 0.000 0.514 152 F N 0.237 120.166 119.950 -0.036 0.000 2.380 152 F HA 0.471 4.998 4.527 -0.000 0.000 0.319 152 F C 0.665 176.433 175.800 -0.054 0.000 1.113 152 F CA -0.661 57.316 58.000 -0.039 0.000 1.056 152 F CB 0.905 39.882 39.000 -0.038 0.000 1.289 152 F HN -0.099 nan 8.300 nan 0.000 0.515 153 D N 2.024 122.544 120.400 0.199 0.000 2.443 153 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 153 D C -0.681 175.604 176.300 -0.026 0.000 1.097 153 D CA 0.055 54.086 54.000 0.051 0.000 0.865 153 D CB 1.265 42.086 40.800 0.034 0.000 1.034 153 D HN 0.235 nan 8.370 nan 0.000 0.511 154 V N 1.042 120.916 119.914 -0.067 0.000 2.509 154 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 154 V C 0.052 175.990 176.094 -0.261 0.000 1.047 154 V CA -0.601 61.597 62.300 -0.170 0.000 0.952 154 V CB 1.742 33.490 31.823 -0.125 0.000 0.988 154 V HN 0.261 nan 8.190 nan 0.000 0.469 155 N N 3.207 121.618 118.700 -0.481 0.000 2.312 155 N HA 0.682 5.422 4.740 -0.000 0.000 0.296 155 N C -1.410 173.823 175.510 -0.461 0.000 1.193 155 N CA -0.440 52.278 53.050 -0.554 0.000 0.773 155 N CB 2.933 40.839 38.487 -0.969 0.000 1.435 155 N HN 0.941 nan 8.380 nan 0.000 0.484 156 I N 0.181 120.634 120.570 -0.195 0.000 2.607 156 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 156 I C -1.286 174.876 176.117 0.074 0.000 1.129 156 I CA -0.224 61.059 61.300 -0.027 0.000 1.042 156 I CB 1.834 39.814 38.000 -0.032 0.000 1.242 156 I HN 0.333 nan 8.210 nan 0.000 0.421 157 T N 5.720 120.361 114.554 0.147 0.000 2.841 157 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 157 T C -0.818 173.923 174.700 0.070 0.000 0.991 157 T CA -0.573 61.597 62.100 0.117 0.000 0.966 157 T CB 1.643 70.599 68.868 0.147 0.000 0.962 157 T HN 0.435 nan 8.240 nan 0.000 0.438 158 E N 2.727 122.955 120.200 0.046 0.000 2.197 158 E HA 0.382 4.732 4.350 -0.000 0.000 0.281 158 E C -0.817 175.797 176.600 0.022 0.000 0.995 158 E CA -0.463 55.956 56.400 0.031 0.000 0.808 158 E CB 1.630 31.345 29.700 0.026 0.000 1.093 158 E HN 0.506 nan 8.360 nan 0.000 0.394 159 L N 3.964 125.196 121.223 0.015 0.000 2.316 159 L HA 0.323 4.663 4.340 -0.000 0.000 0.280 159 L C -0.104 176.769 176.870 0.006 0.000 1.006 159 L CA -0.446 54.399 54.840 0.008 0.000 0.836 159 L CB 1.057 43.116 42.059 0.001 0.000 1.221 159 L HN 0.218 nan 8.230 nan 0.000 0.418 160 N N 5.190 123.894 118.700 0.006 0.000 2.527 160 N HA 0.427 5.167 4.740 -0.000 0.000 0.236 160 N C -0.649 174.863 175.510 0.003 0.000 0.999 160 N CA -0.285 52.768 53.050 0.005 0.000 0.935 160 N CB 1.482 39.973 38.487 0.006 0.000 1.132 160 N HN 0.421 nan 8.380 nan 0.000 0.511 161 I N 1.370 121.941 120.570 0.002 0.000 2.488 161 I HA 0.531 4.701 4.170 -0.000 0.000 0.299 161 I C 0.326 176.444 176.117 0.003 0.000 0.984 161 I CA -0.651 60.650 61.300 0.002 0.000 1.250 161 I CB 1.655 39.655 38.000 0.000 0.000 1.389 161 I HN 0.296 nan 8.210 nan 0.000 0.488 162 A N 5.884 128.706 122.820 0.004 0.000 2.408 162 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 162 A C -0.631 176.956 177.584 0.005 0.000 1.040 162 A CA -0.744 51.295 52.037 0.004 0.000 0.707 162 A CB 1.189 20.192 19.000 0.004 0.000 1.235 162 A HN 0.719 nan 8.150 nan 0.000 0.418 163 R N 0.770 121.274 120.500 0.006 0.000 2.828 163 R HA 0.690 5.030 4.340 -0.000 0.000 0.264 163 R C 0.216 176.520 176.300 0.007 0.000 1.022 163 R CA -0.649 55.455 56.100 0.007 0.000 1.021 163 R CB 2.137 32.442 30.300 0.009 0.000 1.163 163 R HN 0.794 nan 8.270 nan 0.000 0.494 164 G N 0.787 109.591 108.800 0.007 0.000 2.348 164 G HA2 0.387 4.347 3.960 -0.000 0.000 0.312 164 G HA3 0.387 4.347 3.960 -0.000 0.000 0.312 164 G C -0.855 174.049 174.900 0.006 0.000 1.126 164 G CA -0.495 44.608 45.100 0.006 0.000 0.865 164 G HN 0.371 nan 8.290 nan 0.000 0.474 165 R N 1.650 122.153 120.500 0.006 0.000 2.445 165 R HA 0.580 4.920 4.340 -0.000 0.000 0.308 165 R C -0.002 176.301 176.300 0.005 0.000 0.961 165 R CA -0.695 55.409 56.100 0.006 0.000 0.862 165 R CB 1.374 31.678 30.300 0.007 0.000 1.144 165 R HN 0.566 nan 8.270 nan 0.000 0.447 166 A N 6.305 129.128 122.820 0.005 0.000 2.395 166 A HA 0.310 4.630 4.320 -0.000 0.000 0.286 166 A C -0.337 177.249 177.584 0.004 0.000 1.193 166 A CA -0.232 51.807 52.037 0.004 0.000 0.852 166 A CB 0.026 19.028 19.000 0.004 0.000 1.118 166 A HN 0.651 nan 8.150 nan 0.000 0.524 167 L N 1.492 122.717 121.223 0.004 0.000 2.331 167 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 167 L C 0.702 177.574 176.870 0.003 0.000 1.015 167 L CA -0.952 53.890 54.840 0.003 0.000 0.807 167 L CB 1.134 43.195 42.059 0.003 0.000 1.293 167 L HN 0.679 nan 8.230 nan 0.000 0.451 168 D N 0.426 120.828 120.400 0.002 0.000 2.117 168 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 168 D C 1.855 178.157 176.300 0.002 0.000 0.987 168 D CA 1.468 55.469 54.000 0.002 0.000 0.829 168 D CB 0.246 41.047 40.800 0.002 0.000 0.961 168 D HN 0.487 nan 8.370 nan 0.000 0.460 169 R N 0.336 120.837 120.500 0.002 0.000 2.237 169 R HA 0.214 4.554 4.340 -0.000 0.000 0.219 169 R C 1.349 177.650 176.300 0.002 0.000 1.080 169 R CA 0.780 56.881 56.100 0.002 0.000 0.995 169 R CB 0.101 30.402 30.300 0.002 0.000 0.875 169 R HN 0.144 nan 8.270 nan 0.000 0.462 170 G N -0.602 108.199 108.800 0.002 0.000 2.439 170 G HA2 0.011 3.971 3.960 -0.000 0.000 0.186 170 G HA3 0.011 3.971 3.960 -0.000 0.000 0.186 170 G C -1.038 173.864 174.900 0.003 0.000 1.260 170 G CA -0.399 44.703 45.100 0.002 0.000 1.020 170 G HN 0.066 nan 8.290 nan 0.000 0.470 175 S N 4.399 120.102 115.700 0.005 0.000 2.601 175 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 175 S C 0.127 174.729 174.600 0.004 0.000 1.305 175 S CA -0.729 57.474 58.200 0.004 0.000 1.022 175 S CB 0.981 64.184 63.200 0.004 0.000 0.940 175 S HN 0.592 nan 8.310 nan 0.000 0.525 176 R N 1.332 121.834 120.500 0.003 0.000 2.843 176 R HA 0.445 4.785 4.340 -0.000 0.000 0.232 176 R C -0.481 175.820 176.300 0.001 0.000 1.305 176 R CA -0.887 55.215 56.100 0.002 0.000 1.096 176 R CB 0.294 30.594 30.300 0.000 0.000 1.455 176 R HN 0.538 nan 8.270 nan 0.000 0.520 177 N N 1.263 119.963 118.700 -0.000 0.000 2.487 177 N HA 0.343 5.083 4.740 -0.000 0.000 0.292 177 N C -2.387 173.123 175.510 0.001 0.000 1.108 177 N CA -1.639 51.412 53.050 0.001 0.000 0.956 177 N CB 0.421 38.908 38.487 0.000 0.000 1.176 177 N HN 0.157 nan 8.380 nan 0.000 0.484 178 P HA 0.004 nan 4.420 nan 0.000 0.264 178 P C -0.824 176.478 177.300 0.005 0.000 1.179 178 P CA 0.188 63.291 63.100 0.006 0.000 0.763 178 P CB 0.546 32.251 31.700 0.009 0.000 0.806 179 V N 1.998 121.915 119.914 0.006 0.000 2.532 179 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 179 V C -0.057 176.044 176.094 0.012 0.000 1.036 179 V CA -0.857 61.446 62.300 0.004 0.000 0.876 179 V CB 1.635 33.456 31.823 -0.005 0.000 1.012 179 V HN 0.666 nan 8.190 nan 0.000 0.432 180 A N 5.672 128.503 122.820 0.019 0.000 2.306 180 A HA 0.895 5.215 4.320 -0.000 0.000 0.314 180 A C -0.687 176.921 177.584 0.040 0.000 1.164 180 A CA -0.471 51.585 52.037 0.031 0.000 0.822 180 A CB 0.801 19.820 19.000 0.033 0.000 1.130 180 A HN 0.820 nan 8.150 nan 0.000 0.496 181 L N 3.101 124.366 121.223 0.069 0.000 2.318 181 L HA 0.351 4.691 4.340 -0.000 0.000 0.277 181 L C -1.244 175.745 176.870 0.198 0.000 1.008 181 L CA -0.518 54.383 54.840 0.102 0.000 0.846 181 L CB 1.217 43.316 42.059 0.066 0.000 1.220 181 L HN 0.574 nan 8.230 nan 0.000 0.423 182 I N 4.959 125.601 120.570 0.121 0.000 2.297 182 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 182 I C -0.216 175.957 176.117 0.093 0.000 1.033 182 I CA -0.094 61.239 61.300 0.054 0.000 1.253 182 I CB 0.304 38.295 38.000 -0.015 0.000 1.396 182 I HN 0.302 nan 8.210 nan 0.000 0.476 183 Y N 2.627 122.885 120.300 -0.069 0.000 2.605 183 Y HA 0.874 5.424 4.550 -0.000 0.000 0.343 183 Y C -0.135 175.703 175.900 -0.104 0.000 1.036 183 Y CA -1.341 56.702 58.100 -0.094 0.000 1.065 183 Y CB 1.019 39.437 38.460 -0.070 0.000 1.288 183 Y HN 0.451 nan 8.280 nan 0.000 0.481 184 T N -0.340 114.177 114.554 -0.061 0.000 2.829 184 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 184 T C 0.529 175.251 174.700 0.037 0.000 0.990 184 T CA -0.307 61.721 62.100 -0.120 0.000 1.028 184 T CB 1.076 69.747 68.868 -0.328 0.000 0.951 184 T HN 1.176 nan 8.240 nan 0.000 0.460 185 G N 1.723 110.543 108.800 0.034 0.000 2.699 185 G HA2 0.429 4.389 3.960 -0.000 0.000 0.246 185 G HA3 0.429 4.389 3.960 -0.000 0.000 0.246 185 G C 0.169 175.128 174.900 0.098 0.000 1.219 185 G CA -0.721 44.432 45.100 0.089 0.000 0.866 185 G HN 0.841 nan 8.290 nan 0.000 0.572 186 V N 0.000 119.967 119.914 0.088 0.000 2.409 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 186 V CA 0.000 62.346 62.300 0.077 0.000 1.235 186 V CB 0.000 31.857 31.823 0.057 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556