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 3g22_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ANFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.135 176.300 -0.275 0.000 1.140 9 M CA 0.000 55.027 55.300 -0.455 0.000 0.988 9 M CB 0.000 32.208 32.600 -0.653 0.000 1.302 10 D N 4.428 124.773 120.400 -0.092 0.000 2.468 10 D HA 0.394 5.220 4.640 0.310 0.000 0.218 10 D C -1.086 175.246 176.300 0.053 0.000 1.155 10 D CA 0.050 54.054 54.000 0.007 0.000 0.924 10 D CB 0.843 41.646 40.800 0.005 0.000 1.029 10 D HN 0.346 nan 8.370 nan 0.000 0.515 11 V N 5.783 125.773 119.914 0.126 0.000 2.408 11 V HA 0.123 4.430 4.120 0.310 0.000 0.267 11 V C 0.998 177.153 176.094 0.101 0.000 1.047 11 V CA -0.611 61.769 62.300 0.132 0.000 0.937 11 V CB 0.890 32.840 31.823 0.210 0.000 0.999 11 V HN 0.590 nan 8.190 nan 0.000 0.472 12 M N 5.328 124.973 119.600 0.076 0.000 2.260 12 M HA 0.055 4.721 4.480 0.310 0.000 0.348 12 M C 1.049 177.393 176.300 0.073 0.000 1.342 12 M CA 1.039 56.379 55.300 0.067 0.000 1.040 12 M CB -0.716 31.918 32.600 0.058 0.000 1.810 12 M HN 0.898 nan 8.290 nan 0.000 0.453 13 N N 2.885 121.626 118.700 0.068 0.000 2.713 13 N HA -0.246 4.681 4.740 0.310 0.000 0.251 13 N C -0.682 174.860 175.510 0.052 0.000 1.117 13 N CA 0.876 53.964 53.050 0.062 0.000 0.770 13 N CB -0.880 37.654 38.487 0.078 0.000 1.137 13 N HN 0.824 nan 8.380 nan 0.000 0.566 14 R N -2.219 118.320 120.500 0.066 0.000 3.741 14 R HA -0.206 4.320 4.340 0.310 0.000 0.292 14 R C -0.865 175.462 176.300 0.045 0.000 1.176 14 R CA 0.932 57.071 56.100 0.064 0.000 0.794 14 R CB -1.439 28.885 30.300 0.040 0.000 1.213 14 R HN 0.336 nan 8.270 nan 0.000 0.494 15 L N 0.838 122.091 121.223 0.050 0.000 2.349 15 L HA 0.535 5.061 4.340 0.310 0.000 0.278 15 L C -0.485 176.409 176.870 0.040 0.000 0.996 15 L CA -0.599 54.262 54.840 0.035 0.000 0.825 15 L CB 1.535 43.611 42.059 0.029 0.000 1.243 15 L HN 0.085 nan 8.230 nan 0.000 0.412 16 I N 5.599 126.185 120.570 0.026 0.000 2.339 16 I HA 0.295 4.651 4.170 0.310 0.000 0.290 16 I C -0.691 175.435 176.117 0.014 0.000 0.994 16 I CA -0.866 60.444 61.300 0.017 0.000 1.191 16 I CB 1.785 39.781 38.000 -0.006 0.000 1.343 16 I HN 0.485 nan 8.210 nan 0.000 0.458 17 L N 7.315 128.553 121.223 0.024 0.000 2.313 17 L HA 0.516 5.043 4.340 0.310 0.000 0.282 17 L C 0.289 177.184 176.870 0.041 0.000 1.092 17 L CA 0.117 54.983 54.840 0.045 0.000 0.831 17 L CB 0.918 43.010 42.059 0.055 0.000 1.159 17 L HN 0.683 nan 8.230 nan 0.000 0.442 18 A N 6.244 129.109 122.820 0.075 0.000 2.391 18 A HA 0.446 4.953 4.320 0.310 0.000 0.316 18 A C 0.005 177.660 177.584 0.119 0.000 1.381 18 A CA -0.512 51.568 52.037 0.071 0.000 0.998 18 A CB -0.281 18.774 19.000 0.092 0.000 1.147 18 A HN 0.760 nan 8.150 nan 0.000 0.545 19 M N 3.154 122.754 119.600 -0.000 0.000 2.725 19 M HA 0.235 4.901 4.480 0.310 0.000 0.322 19 M C -0.657 175.518 176.300 -0.209 0.000 1.393 19 M CA -0.737 54.509 55.300 -0.090 0.000 1.452 19 M CB -0.440 32.144 32.600 -0.026 0.000 1.242 19 M HN 0.506 nan 8.290 nan 0.000 0.487 20 D N 3.598 123.761 120.400 -0.395 0.000 2.388 20 D HA 0.165 4.991 4.640 0.310 0.000 0.221 20 D C 0.095 176.135 176.300 -0.434 0.000 1.133 20 D CA 0.152 53.968 54.000 -0.305 0.000 0.831 20 D CB 0.146 40.916 40.800 -0.051 0.000 0.962 20 D HN 0.479 nan 8.370 nan 0.000 0.502 21 L N 0.263 121.141 121.223 -0.575 0.000 2.452 21 L HA 0.201 4.727 4.340 0.310 0.000 0.267 21 L C 1.489 178.275 176.870 -0.140 0.000 1.188 21 L CA 0.097 54.730 54.840 -0.345 0.000 0.821 21 L CB 0.763 42.668 42.059 -0.256 0.000 1.102 21 L HN -0.207 nan 8.230 nan 0.000 0.470 22 M N 1.736 121.297 119.600 -0.065 0.000 2.484 22 M HA 0.169 4.835 4.480 0.310 0.000 0.307 22 M C -0.350 175.952 176.300 0.003 0.000 1.149 22 M CA -0.022 55.265 55.300 -0.021 0.000 0.972 22 M CB 0.085 32.680 32.600 -0.008 0.000 1.400 22 M HN 0.480 nan 8.290 nan 0.000 0.508 23 N N 0.452 119.157 118.700 0.008 0.000 2.354 23 N HA 0.269 5.196 4.740 0.310 0.000 0.287 23 N C 0.523 176.062 175.510 0.047 0.000 1.016 23 N CA -0.419 52.646 53.050 0.026 0.000 0.871 23 N CB 1.444 39.944 38.487 0.023 0.000 1.299 23 N HN 0.061 nan 8.380 nan 0.000 0.482 24 R N 2.589 123.124 120.500 0.059 0.000 2.083 24 R HA -0.155 4.371 4.340 0.310 0.000 0.237 24 R C 0.318 176.664 176.300 0.076 0.000 1.137 24 R CA 1.957 58.110 56.100 0.089 0.000 0.951 24 R CB -0.119 30.227 30.300 0.076 0.000 0.851 24 R HN 0.681 nan 8.270 nan 0.000 0.434 25 D N 0.530 120.960 120.400 0.049 0.000 2.104 25 D HA -0.167 4.660 4.640 0.310 0.000 0.194 25 D C 1.481 177.807 176.300 0.042 0.000 0.994 25 D CA 1.387 55.410 54.000 0.038 0.000 0.830 25 D CB -0.329 40.487 40.800 0.028 0.000 0.959 25 D HN 0.351 nan 8.370 nan 0.000 0.452 26 D N 0.695 121.121 120.400 0.042 0.000 2.117 26 D HA -0.068 4.758 4.640 0.310 0.000 0.198 26 D C 2.085 178.416 176.300 0.051 0.000 0.982 26 D CA 0.982 55.007 54.000 0.042 0.000 0.828 26 D CB -0.206 40.614 40.800 0.033 0.000 0.967 26 D HN 0.104 nan 8.370 nan 0.000 0.464 27 A N 1.043 123.905 122.820 0.071 0.000 1.883 27 A HA -0.142 4.364 4.320 0.310 0.000 0.217 27 A C 2.420 180.087 177.584 0.139 0.000 1.186 27 A CA 1.022 53.139 52.037 0.133 0.000 0.624 27 A CB -0.825 18.310 19.000 0.225 0.000 0.822 27 A HN 0.185 nan 8.150 nan 0.000 0.444 28 L N -1.364 119.910 121.223 0.085 0.000 2.056 28 L HA -0.134 4.393 4.340 0.310 0.000 0.207 28 L C 2.808 179.717 176.870 0.065 0.000 1.078 28 L CA 1.586 56.435 54.840 0.015 0.000 0.749 28 L CB -0.446 41.608 42.059 -0.008 0.000 0.901 28 L HN 0.456 nan 8.230 nan 0.000 0.433 29 R N 0.066 120.595 120.500 0.049 0.000 2.062 29 R HA -0.136 4.391 4.340 0.310 0.000 0.231 29 R C 2.233 178.550 176.300 0.028 0.000 1.136 29 R CA 1.587 57.713 56.100 0.044 0.000 0.948 29 R CB -0.191 30.132 30.300 0.038 0.000 0.845 29 R HN 0.125 nan 8.270 nan 0.000 0.430 30 V N 0.572 120.503 119.914 0.029 0.000 2.343 30 V HA -0.229 4.077 4.120 0.310 0.000 0.247 30 V C 2.233 178.312 176.094 -0.025 0.000 1.051 30 V CA 2.310 64.628 62.300 0.030 0.000 1.036 30 V CB -0.601 31.264 31.823 0.069 0.000 0.654 30 V HN 0.486 nan 8.190 nan 0.000 0.451 31 T N 0.404 114.901 114.554 -0.094 0.000 2.746 31 T HA -0.118 4.418 4.350 0.310 0.000 0.267 31 T C 1.917 176.325 174.700 -0.487 0.000 1.039 31 T CA 1.531 63.446 62.100 -0.309 0.000 1.142 31 T CB -0.633 67.935 68.868 -0.500 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.215 109.833 108.800 -0.304 0.000 2.422 32 G HA2 -0.174 3.972 3.960 0.310 0.000 0.218 32 G HA3 -0.174 3.972 3.960 0.310 0.000 0.218 32 G C 1.413 176.281 174.900 -0.054 0.000 1.146 32 G CA 0.505 45.555 45.100 -0.083 0.000 0.769 32 G HN 0.519 nan 8.290 nan 0.000 0.547 33 E N -0.231 119.952 120.200 -0.029 0.000 2.268 33 E HA -0.044 4.493 4.350 0.310 0.000 0.195 33 E C 2.271 178.893 176.600 0.038 0.000 0.995 33 E CA 1.126 57.534 56.400 0.013 0.000 0.836 33 E CB 0.071 29.793 29.700 0.036 0.000 0.763 33 E HN 0.519 nan 8.360 nan 0.000 0.491 34 V N -1.116 118.807 119.914 0.015 0.000 3.380 34 V HA 0.155 4.461 4.120 0.310 0.000 0.307 34 V C 1.778 177.878 176.094 0.010 0.000 1.434 34 V CA -0.105 62.271 62.300 0.126 0.000 1.075 34 V CB -0.036 31.875 31.823 0.146 0.000 0.954 34 V HN 0.115 nan 8.190 nan 0.000 0.444 35 R N 2.621 123.046 120.500 -0.124 0.000 2.159 35 R HA -0.205 4.321 4.340 0.310 0.000 0.237 35 R C 1.805 178.027 176.300 -0.130 0.000 1.131 35 R CA 2.066 58.073 56.100 -0.154 0.000 0.982 35 R CB -0.685 29.531 30.300 -0.140 0.000 0.868 35 R HN 0.788 nan 8.270 nan 0.000 0.453 36 E N 0.100 120.149 120.200 -0.251 0.000 2.347 36 E HA -0.169 4.367 4.350 0.310 0.000 0.196 36 E C 0.654 177.024 176.600 -0.384 0.000 1.008 36 E CA 0.770 56.953 56.400 -0.361 0.000 0.852 36 E CB -0.167 29.211 29.700 -0.536 0.000 0.783 36 E HN 0.559 nan 8.360 nan 0.000 0.505 37 Y N 1.298 121.589 120.300 -0.015 0.000 2.458 37 Y HA 0.325 5.061 4.550 0.310 0.000 0.254 37 Y C 1.219 177.116 175.900 -0.006 0.000 1.120 37 Y CA -0.408 57.687 58.100 -0.009 0.000 1.282 37 Y CB 0.365 38.818 38.460 -0.011 0.000 1.109 37 Y HN 0.125 nan 8.280 nan 0.000 0.526 38 I N -2.894 117.735 120.570 0.098 0.000 3.174 38 I HA 0.538 4.895 4.170 0.310 0.000 0.313 38 I C -0.572 175.566 176.117 0.035 0.000 1.155 38 I CA -0.934 60.405 61.300 0.065 0.000 0.977 38 I CB 2.803 40.836 38.000 0.055 0.000 1.248 38 I HN -0.098 nan 8.210 nan 0.000 0.453 39 D N 0.137 120.564 120.400 0.045 0.000 2.567 39 D HA 0.160 4.986 4.640 0.310 0.000 0.268 39 D C -0.575 175.759 176.300 0.058 0.000 1.448 39 D CA 0.005 54.035 54.000 0.051 0.000 0.811 39 D CB 0.476 41.304 40.800 0.047 0.000 1.192 39 D HN 0.585 nan 8.370 nan 0.000 0.488 40 T N 0.284 114.869 114.554 0.052 0.000 3.011 40 T HA 0.541 5.078 4.350 0.310 0.000 0.303 40 T C -0.880 173.838 174.700 0.030 0.000 0.997 40 T CA -0.515 61.611 62.100 0.043 0.000 1.007 40 T CB 2.344 71.239 68.868 0.045 0.000 1.017 40 T HN -0.079 nan 8.240 nan 0.000 0.443 41 V N 3.244 123.172 119.914 0.023 0.000 2.540 41 V HA 0.543 4.849 4.120 0.310 0.000 0.302 41 V C -0.118 175.930 176.094 -0.076 0.000 1.035 41 V CA -1.004 61.298 62.300 0.003 0.000 0.873 41 V CB 2.136 34.004 31.823 0.074 0.000 0.992 41 V HN 0.741 nan 8.190 nan 0.000 0.428 42 K N 4.905 125.248 120.400 -0.094 0.000 2.263 42 K HA 0.637 5.143 4.320 0.310 0.000 0.272 42 K C -1.158 175.341 176.600 -0.169 0.000 1.033 42 K CA -0.415 55.782 56.287 -0.149 0.000 0.884 42 K CB 0.827 33.247 32.500 -0.133 0.000 1.107 42 K HN 0.629 nan 8.250 nan 0.000 0.460 43 I N 3.459 123.890 120.570 -0.231 0.000 2.377 43 I HA 0.379 4.735 4.170 0.310 0.000 0.293 43 I C 0.604 176.626 176.117 -0.157 0.000 0.987 43 I CA -0.642 60.521 61.300 -0.228 0.000 1.185 43 I CB 1.964 39.775 38.000 -0.314 0.000 1.341 43 I HN 0.773 nan 8.210 nan 0.000 0.455 44 G N 3.207 111.969 108.800 -0.064 0.000 3.075 44 G HA2 0.296 4.442 3.960 0.310 0.000 0.253 44 G HA3 0.296 4.442 3.960 0.310 0.000 0.253 44 G C -0.162 174.776 174.900 0.062 0.000 1.353 44 G CA -0.152 44.949 45.100 0.003 0.000 1.051 44 G HN 0.455 nan 8.290 nan 0.000 0.553 45 Y N 0.484 120.843 120.300 0.098 0.000 2.293 45 Y HA 0.042 4.777 4.550 0.308 0.000 0.291 45 Y C 0.112 175.988 175.900 -0.039 0.000 1.137 45 Y CA 1.031 59.099 58.100 -0.052 0.000 1.202 45 Y CB -1.253 37.136 38.460 -0.119 0.000 0.990 45 Y HN 0.277 nan 8.280 nan 0.000 0.537 46 P HA -0.205 nan 4.420 nan 0.000 0.215 46 P C 1.874 179.192 177.300 0.029 0.000 1.157 46 P CA 1.360 64.493 63.100 0.055 0.000 0.874 46 P CB -0.005 31.710 31.700 0.026 0.000 0.790 47 L N -0.996 120.234 121.223 0.012 0.000 2.068 47 L HA -0.051 4.475 4.340 0.310 0.000 0.204 47 L C 2.181 179.068 176.870 0.028 0.000 1.076 47 L CA 1.636 56.476 54.840 -0.000 0.000 0.753 47 L CB -1.146 40.886 42.059 -0.046 0.000 0.910 47 L HN -0.215 nan 8.230 nan 0.000 0.439 48 V N -0.054 119.893 119.914 0.056 0.000 2.343 48 V HA -0.289 4.017 4.120 0.310 0.000 0.247 48 V C 2.489 178.615 176.094 0.053 0.000 1.051 48 V CA 1.990 64.335 62.300 0.075 0.000 1.036 48 V CB -0.528 31.375 31.823 0.133 0.000 0.654 48 V HN 0.423 nan 8.190 nan 0.000 0.451 49 L N -0.658 120.597 121.223 0.052 0.000 2.376 49 L HA -0.043 4.483 4.340 0.310 0.000 0.219 49 L C 2.296 179.166 176.870 0.001 0.000 1.133 49 L CA 0.940 55.781 54.840 0.002 0.000 0.816 49 L CB -0.359 41.682 42.059 -0.031 0.000 0.933 49 L HN 0.288 nan 8.230 nan 0.000 0.449 50 S N -1.027 114.682 115.700 0.014 0.000 2.456 50 S HA 0.029 4.685 4.470 0.310 0.000 0.224 50 S C 1.499 176.111 174.600 0.019 0.000 1.035 50 S CA 0.485 58.692 58.200 0.012 0.000 0.940 50 S CB 0.294 63.501 63.200 0.013 0.000 0.799 50 S HN 0.345 nan 8.310 nan 0.000 0.508 51 E N 0.218 120.436 120.200 0.029 0.000 2.572 51 E HA 0.344 4.880 4.350 0.310 0.000 0.220 51 E C 0.754 177.378 176.600 0.040 0.000 0.945 51 E CA 0.301 56.724 56.400 0.039 0.000 1.070 51 E CB 1.090 30.824 29.700 0.057 0.000 1.090 51 E HN 0.388 nan 8.360 nan 0.000 0.506 52 G N 1.710 110.532 108.800 0.037 0.000 2.663 52 G HA2 -0.200 3.946 3.960 0.310 0.000 0.686 52 G HA3 -0.200 3.946 3.960 0.310 0.000 0.686 52 G C 0.522 175.454 174.900 0.054 0.000 1.246 52 G CA -0.196 44.927 45.100 0.038 0.000 0.795 52 G HN -0.067 nan 8.290 nan 0.000 0.627 53 M N 0.306 119.941 119.600 0.058 0.000 2.549 53 M HA -0.005 4.661 4.480 0.310 0.000 0.260 53 M C 1.732 178.074 176.300 0.071 0.000 1.076 53 M CA 1.272 56.620 55.300 0.079 0.000 1.090 53 M CB -0.831 31.820 32.600 0.086 0.000 1.418 53 M HN 0.583 nan 8.290 nan 0.000 0.486 54 D N 0.375 120.813 120.400 0.063 0.000 2.350 54 D HA -0.086 4.740 4.640 0.310 0.000 0.216 54 D C 1.743 178.095 176.300 0.086 0.000 0.968 54 D CA 0.517 54.556 54.000 0.064 0.000 0.894 54 D CB -0.166 40.665 40.800 0.052 0.000 0.909 54 D HN 0.279 nan 8.370 nan 0.000 0.520 55 I N 0.506 121.134 120.570 0.096 0.000 2.493 55 I HA -0.160 4.196 4.170 0.310 0.000 0.254 55 I C 1.891 178.112 176.117 0.174 0.000 1.160 55 I CA 0.750 62.144 61.300 0.155 0.000 1.445 55 I CB 0.013 38.087 38.000 0.123 0.000 1.086 55 I HN -0.052 nan 8.210 nan 0.000 0.433 56 I N 0.198 120.814 120.570 0.075 0.000 2.202 56 I HA -0.271 4.085 4.170 0.310 0.000 0.242 56 I C 2.555 178.749 176.117 0.128 0.000 1.091 56 I CA 1.325 62.655 61.300 0.050 0.000 1.368 56 I CB -0.681 37.332 38.000 0.021 0.000 1.058 56 I HN 0.243 nan 8.210 nan 0.000 0.410 57 A N 0.274 123.157 122.820 0.105 0.000 1.969 57 A HA -0.243 4.263 4.320 0.310 0.000 0.218 57 A C 2.178 179.819 177.584 0.096 0.000 1.169 57 A CA 1.860 53.950 52.037 0.088 0.000 0.635 57 A CB -0.483 18.554 19.000 0.061 0.000 0.810 57 A HN 0.405 nan 8.150 nan 0.000 0.445 58 E N -0.541 119.736 120.200 0.128 0.000 2.077 58 E HA -0.155 4.381 4.350 0.310 0.000 0.193 58 E C 1.494 178.136 176.600 0.069 0.000 0.989 58 E CA 1.375 57.826 56.400 0.085 0.000 0.800 58 E CB -0.470 29.303 29.700 0.122 0.000 0.746 58 E HN 0.531 nan 8.360 nan 0.000 0.452 59 F N 0.672 120.630 119.950 0.013 0.000 2.134 59 F HA -0.041 4.673 4.527 0.312 0.000 0.299 59 F C 2.395 178.228 175.800 0.055 0.000 1.097 59 F CA 1.392 59.456 58.000 0.107 0.000 1.264 59 F CB -0.259 38.871 39.000 0.216 0.000 1.001 59 F HN -0.007 nan 8.300 nan 0.000 0.479 60 R N -0.082 120.549 120.500 0.218 0.000 2.115 60 R HA -0.160 4.366 4.340 0.310 0.000 0.230 60 R C 2.217 178.526 176.300 0.016 0.000 1.111 60 R CA 1.352 57.524 56.100 0.120 0.000 0.976 60 R CB -0.310 30.047 30.300 0.095 0.000 0.870 60 R HN 0.223 nan 8.270 nan 0.000 0.445 61 K N 0.843 121.221 120.400 -0.037 0.000 2.103 61 K HA -0.103 4.403 4.320 0.310 0.000 0.204 61 K C 1.943 178.422 176.600 -0.201 0.000 1.052 61 K CA 1.173 57.405 56.287 -0.092 0.000 0.945 61 K CB 0.188 32.639 32.500 -0.081 0.000 0.722 61 K HN 0.071 nan 8.250 nan 0.000 0.443 62 R N -1.146 119.109 120.500 -0.408 0.000 2.140 62 R HA 0.029 4.555 4.340 0.310 0.000 0.213 62 R C 1.317 177.167 176.300 -0.750 0.000 1.059 62 R CA 0.886 56.545 56.100 -0.735 0.000 1.000 62 R CB 0.160 29.695 30.300 -1.274 0.000 0.910 62 R HN 0.198 nan 8.270 nan 0.000 0.455 63 F N -1.660 118.260 119.950 -0.049 0.000 2.789 63 F HA 0.377 5.090 4.527 0.310 0.000 0.320 63 F C 1.502 177.305 175.800 0.006 0.000 1.079 63 F CA 0.139 58.122 58.000 -0.028 0.000 1.205 63 F CB 0.158 39.141 39.000 -0.029 0.000 1.046 63 F HN 0.113 nan 8.300 nan 0.000 0.586 64 G N 0.894 109.780 108.800 0.144 0.000 2.175 64 G HA2 -0.365 3.781 3.960 0.310 0.000 0.265 64 G HA3 -0.365 3.781 3.960 0.310 0.000 0.265 64 G C 0.622 175.597 174.900 0.125 0.000 0.979 64 G CA 0.193 45.354 45.100 0.103 0.000 0.663 64 G HN 0.628 nan 8.290 nan 0.000 0.533 65 C N -0.070 119.346 119.300 0.193 0.000 2.705 65 C HA 0.735 5.382 4.460 0.310 0.000 0.382 65 C C 1.236 176.298 174.990 0.120 0.000 1.322 65 C CA -0.812 58.300 59.018 0.157 0.000 2.290 65 C CB 0.237 28.097 27.740 0.200 0.000 2.650 65 C HN 0.928 nan 8.230 nan 0.000 0.695 66 R N 1.709 122.257 120.500 0.079 0.000 2.500 66 R HA 0.754 5.280 4.340 0.310 0.000 0.275 66 R C -0.818 175.506 176.300 0.039 0.000 1.051 66 R CA -0.527 55.603 56.100 0.050 0.000 1.088 66 R CB 0.340 30.659 30.300 0.030 0.000 1.063 66 R HN 0.646 nan 8.270 nan 0.000 0.511 67 I N 3.550 124.127 120.570 0.013 0.000 2.436 67 I HA 0.345 4.701 4.170 0.310 0.000 0.289 67 I C -0.189 175.879 176.117 -0.082 0.000 1.010 67 I CA -1.033 60.244 61.300 -0.038 0.000 1.098 67 I CB 1.569 39.544 38.000 -0.042 0.000 1.266 67 I HN 0.678 nan 8.210 nan 0.000 0.434 68 I N 4.966 125.448 120.570 -0.147 0.000 2.339 68 I HA 0.446 4.803 4.170 0.310 0.000 0.290 68 I C 0.490 176.417 176.117 -0.316 0.000 0.994 68 I CA -0.651 60.522 61.300 -0.213 0.000 1.191 68 I CB 1.915 39.739 38.000 -0.293 0.000 1.343 68 I HN 0.630 nan 8.210 nan 0.000 0.458 69 A N 4.846 127.405 122.820 -0.434 0.000 2.279 69 A HA 0.263 4.770 4.320 0.310 0.000 0.306 69 A C 0.099 177.233 177.584 -0.751 0.000 1.300 69 A CA -0.369 51.157 52.037 -0.852 0.000 0.925 69 A CB -0.173 17.987 19.000 -1.400 0.000 1.152 69 A HN 0.723 nan 8.150 nan 0.000 0.544 70 N N 2.781 121.182 118.700 -0.498 0.000 2.968 70 N HA 0.194 5.120 4.740 0.310 0.000 0.271 70 N C -0.573 174.880 175.510 -0.096 0.000 1.174 70 N CA -0.245 52.655 53.050 -0.250 0.000 1.096 70 N CB -0.388 38.008 38.487 -0.151 0.000 1.403 70 N HN 0.449 nan 8.380 nan 0.000 0.522 71 F N 1.250 120.983 119.950 -0.363 0.000 2.664 71 F HA 0.309 5.021 4.527 0.308 0.000 0.303 71 F C 0.779 176.551 175.800 -0.047 0.000 1.092 71 F CA -0.428 57.292 58.000 -0.468 0.000 1.305 71 F CB -0.178 38.587 39.000 -0.391 0.000 1.054 71 F HN 0.219 nan 8.300 nan 0.000 0.565 72 K N 0.706 121.172 120.400 0.111 0.000 3.213 72 K HA -0.179 4.327 4.320 0.310 0.000 0.266 72 K C -0.215 176.532 176.600 0.246 0.000 0.911 72 K CA 0.151 56.492 56.287 0.090 0.000 0.684 72 K CB -2.249 30.350 32.500 0.166 0.000 1.402 72 K HN 0.044 nan 8.250 nan 0.000 0.465 73 V N 0.206 120.239 119.914 0.199 0.000 2.539 73 V HA 0.065 4.371 4.120 0.310 0.000 0.300 73 V C 1.279 177.507 176.094 0.223 0.000 1.019 73 V CA 1.134 63.554 62.300 0.201 0.000 1.160 73 V CB 0.641 32.549 31.823 0.141 0.000 0.901 73 V HN 0.518 nan 8.190 nan 0.000 0.481 74 A N 3.813 126.749 122.820 0.193 0.000 3.106 74 A HA 0.400 4.906 4.320 0.310 0.000 0.227 74 A C -0.116 177.524 177.584 0.092 0.000 0.920 74 A CA -0.437 51.698 52.037 0.162 0.000 1.088 74 A CB 0.049 19.145 19.000 0.159 0.000 1.233 74 A HN 0.729 nan 8.150 nan 0.000 0.503 75 D N 0.019 120.466 120.400 0.079 0.000 2.666 75 D HA 0.532 5.358 4.640 0.310 0.000 0.252 75 D C 0.450 176.777 176.300 0.043 0.000 1.143 75 D CA -0.339 53.690 54.000 0.048 0.000 1.096 75 D CB 1.463 42.285 40.800 0.036 0.000 1.260 75 D HN 0.459 nan 8.370 nan 0.000 0.633 76 I N -1.952 118.635 120.570 0.029 0.000 2.945 76 I HA 0.237 4.593 4.170 0.310 0.000 0.292 76 I C -1.843 174.291 176.117 0.028 0.000 1.093 76 I CA -1.431 59.884 61.300 0.025 0.000 1.336 76 I CB 0.439 38.448 38.000 0.015 0.000 1.435 76 I HN 0.111 nan 8.210 nan 0.000 0.593 77 P HA -0.242 nan 4.420 nan 0.000 0.215 77 P C 1.383 178.699 177.300 0.027 0.000 1.163 77 P CA 1.698 64.815 63.100 0.028 0.000 0.894 77 P CB 0.094 31.808 31.700 0.023 0.000 0.791 78 E N -0.851 119.362 120.200 0.021 0.000 2.097 78 E HA -0.170 4.366 4.350 0.310 0.000 0.196 78 E C 1.814 178.425 176.600 0.019 0.000 1.000 78 E CA 2.191 58.602 56.400 0.019 0.000 0.804 78 E CB -1.281 28.427 29.700 0.013 0.000 0.740 78 E HN 0.115 nan 8.360 nan 0.000 0.454 79 T N 0.464 115.029 114.554 0.018 0.000 2.857 79 T HA -0.034 4.502 4.350 0.310 0.000 0.266 79 T C 1.469 176.183 174.700 0.024 0.000 1.048 79 T CA 0.995 63.105 62.100 0.017 0.000 1.139 79 T CB -0.315 68.561 68.868 0.012 0.000 0.874 79 T HN 0.157 nan 8.240 nan 0.000 0.455 80 N N 1.272 119.992 118.700 0.033 0.000 2.149 80 N HA -0.093 4.833 4.740 0.310 0.000 0.188 80 N C 1.795 177.325 175.510 0.032 0.000 1.019 80 N CA 0.995 54.070 53.050 0.042 0.000 0.857 80 N CB -0.269 38.249 38.487 0.051 0.000 0.997 80 N HN 0.575 nan 8.380 nan 0.000 0.426 81 E N 0.947 121.167 120.200 0.033 0.000 2.051 81 E HA -0.171 4.366 4.350 0.310 0.000 0.192 81 E C 1.448 178.064 176.600 0.027 0.000 0.991 81 E CA 1.152 57.574 56.400 0.037 0.000 0.799 81 E CB 0.104 29.827 29.700 0.038 0.000 0.748 81 E HN 0.291 nan 8.360 nan 0.000 0.449 82 K N 0.187 120.600 120.400 0.021 0.000 2.057 82 K HA -0.124 4.382 4.320 0.310 0.000 0.207 82 K C 2.244 178.848 176.600 0.007 0.000 1.049 82 K CA 1.421 57.717 56.287 0.016 0.000 0.931 82 K CB -0.145 32.363 32.500 0.013 0.000 0.714 82 K HN 0.247 nan 8.250 nan 0.000 0.440 83 I N 0.775 121.350 120.570 0.008 0.000 2.179 83 I HA -0.353 4.004 4.170 0.310 0.000 0.242 83 I C 2.415 178.505 176.117 -0.044 0.000 1.088 83 I CA 0.981 62.289 61.300 0.015 0.000 1.357 83 I CB -0.372 37.659 38.000 0.052 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 C N 0.492 119.728 119.300 -0.106 0.000 2.429 84 C HA -0.116 4.530 4.460 0.310 0.000 0.277 84 C C 2.907 177.688 174.990 -0.348 0.000 1.262 84 C CA 0.676 59.481 59.018 -0.356 0.000 1.733 84 C CB -1.219 26.406 27.740 -0.191 0.000 2.010 84 C HN 0.413 nan 8.230 nan 0.000 0.483 85 R N 1.048 121.511 120.500 -0.062 0.000 2.073 85 R HA -0.114 4.413 4.340 0.310 0.000 0.234 85 R C 2.428 178.746 176.300 0.030 0.000 1.134 85 R CA 1.688 57.816 56.100 0.046 0.000 0.952 85 R CB -0.554 29.783 30.300 0.061 0.000 0.850 85 R HN 0.544 nan 8.270 nan 0.000 0.433 86 A N 0.350 123.173 122.820 0.006 0.000 1.933 86 A HA -0.145 4.362 4.320 0.310 0.000 0.218 86 A C 2.162 179.771 177.584 0.041 0.000 1.175 86 A CA 1.890 53.946 52.037 0.032 0.000 0.628 86 A CB -0.700 18.319 19.000 0.032 0.000 0.814 86 A HN 0.285 nan 8.150 nan 0.000 0.444 87 T N -0.418 114.122 114.554 -0.024 0.000 2.737 87 T HA -0.071 4.465 4.350 0.310 0.000 0.265 87 T C 1.456 176.140 174.700 -0.026 0.000 1.038 87 T CA 1.529 63.608 62.100 -0.035 0.000 1.144 87 T CB -0.392 68.354 68.868 -0.204 0.000 0.866 87 T HN 0.402 nan 8.240 nan 0.000 0.434 88 F N 1.611 121.585 119.950 0.040 0.000 2.325 88 F HA 0.172 4.885 4.527 0.310 0.000 0.299 88 F C 2.199 178.012 175.800 0.023 0.000 1.090 88 F CA 0.124 58.133 58.000 0.015 0.000 1.392 88 F CB -0.572 38.436 39.000 0.013 0.000 1.053 88 F HN 0.098 nan 8.300 nan 0.000 0.521 89 K N 0.013 120.528 120.400 0.192 0.000 2.211 89 K HA -0.028 4.478 4.320 0.310 0.000 0.203 89 K C 2.075 178.736 176.600 0.101 0.000 1.050 89 K CA 1.032 57.393 56.287 0.124 0.000 0.945 89 K CB -0.316 32.238 32.500 0.090 0.000 0.732 89 K HN 0.186 nan 8.250 nan 0.000 0.451 90 A N 0.278 123.160 122.820 0.103 0.000 2.206 90 A HA 0.134 4.640 4.320 0.310 0.000 0.211 90 A C 1.372 179.006 177.584 0.084 0.000 1.158 90 A CA 1.017 53.106 52.037 0.087 0.000 0.761 90 A CB -0.226 18.830 19.000 0.093 0.000 0.801 90 A HN 0.424 nan 8.150 nan 0.000 0.473 91 G N -2.375 106.486 108.800 0.103 0.000 2.163 91 G HA2 0.156 4.302 3.960 0.310 0.000 0.213 91 G HA3 0.156 4.302 3.960 0.310 0.000 0.213 91 G C 0.364 175.317 174.900 0.088 0.000 0.991 91 G CA 0.107 45.259 45.100 0.087 0.000 0.653 91 G HN 1.503 nan 8.290 nan 0.000 0.518 92 A N 0.167 123.059 122.820 0.120 0.000 2.462 92 A HA 0.555 5.061 4.320 0.310 0.000 0.243 92 A C 1.125 178.805 177.584 0.160 0.000 1.076 92 A CA 0.777 52.873 52.037 0.097 0.000 0.773 92 A CB 0.339 19.355 19.000 0.027 0.000 1.010 92 A HN 0.202 nan 8.150 nan 0.000 0.493 93 D N 0.463 120.906 120.400 0.071 0.000 2.271 93 D HA 0.297 5.123 4.640 0.310 0.000 0.206 93 D C 0.671 177.001 176.300 0.051 0.000 0.967 93 D CA 1.623 55.636 54.000 0.022 0.000 0.867 93 D CB 0.385 41.191 40.800 0.010 0.000 0.960 93 D HN 0.700 nan 8.370 nan 0.000 0.509 94 A N 0.174 123.087 122.820 0.155 0.000 2.609 94 A HA 0.694 5.200 4.320 0.310 0.000 0.291 94 A C -1.584 176.128 177.584 0.214 0.000 1.096 94 A CA -0.581 51.613 52.037 0.261 0.000 0.684 94 A CB 1.914 21.110 19.000 0.328 0.000 1.282 94 A HN 0.067 nan 8.150 nan 0.000 0.412 95 I N 0.473 121.189 120.570 0.244 0.000 2.722 95 I HA 0.554 4.910 4.170 0.310 0.000 0.295 95 I C -1.473 174.685 176.117 0.068 0.000 1.161 95 I CA -1.051 60.253 61.300 0.006 0.000 1.032 95 I CB 1.649 39.589 38.000 -0.101 0.000 1.244 95 I HN 0.623 nan 8.210 nan 0.000 0.421 96 I N 7.204 127.747 120.570 -0.046 0.000 2.342 96 I HA 0.361 4.717 4.170 0.310 0.000 0.291 96 I C -0.716 175.409 176.117 0.014 0.000 1.010 96 I CA -0.614 60.691 61.300 0.008 0.000 1.308 96 I CB 1.477 39.430 38.000 -0.078 0.000 1.400 96 I HN 0.185 nan 8.210 nan 0.000 0.488 97 V N 5.577 125.518 119.914 0.045 0.000 2.604 97 V HA 0.318 4.625 4.120 0.310 0.000 0.305 97 V C 0.026 176.163 176.094 0.071 0.000 1.043 97 V CA -0.851 61.489 62.300 0.067 0.000 0.888 97 V CB 1.740 33.614 31.823 0.084 0.000 0.995 97 V HN 0.557 nan 8.190 nan 0.000 0.429 98 H N 2.437 121.576 119.070 0.115 0.000 2.732 98 H HA 0.219 4.964 4.556 0.315 0.000 0.351 98 H C 1.052 176.465 175.328 0.141 0.000 1.090 98 H CA 0.908 57.038 56.048 0.136 0.000 1.431 98 H CB 1.917 31.766 29.762 0.144 0.000 1.447 98 H HN 0.844 nan 8.280 nan 0.000 0.582 99 G N 2.775 111.776 108.800 0.335 0.000 2.662 99 G HA2 -0.164 3.982 3.960 0.310 0.000 0.212 99 G HA3 -0.164 3.982 3.960 0.310 0.000 0.212 99 G C 1.426 176.462 174.900 0.226 0.000 1.141 99 G CA -0.225 45.014 45.100 0.232 0.000 0.797 99 G HN 0.537 nan 8.290 nan 0.000 0.531 100 F N 2.411 122.437 119.950 0.127 0.000 2.154 100 F HA -0.010 4.618 4.527 0.168 0.000 0.301 100 F C 0.008 175.823 175.800 0.024 0.000 1.087 100 F CA 1.114 59.147 58.000 0.054 0.000 1.274 100 F CB -0.524 38.474 39.000 -0.002 0.000 1.009 100 F HN 0.129 nan 8.300 nan 0.000 0.485 101 P HA 0.162 nan 4.420 nan 0.000 0.239 101 P C -0.051 177.255 177.300 0.010 0.000 1.184 101 P CA 1.200 64.346 63.100 0.076 0.000 0.760 101 P CB -0.191 31.569 31.700 0.100 0.000 0.884 102 G N -1.394 107.403 108.800 -0.004 0.000 2.555 102 G HA2 0.069 4.215 3.960 0.310 0.000 0.686 102 G HA3 0.069 4.215 3.960 0.310 0.000 0.686 102 G C 0.727 175.635 174.900 0.013 0.000 1.275 102 G CA -0.478 44.611 45.100 -0.019 0.000 0.871 102 G HN 0.087 nan 8.290 nan 0.000 0.603 103 A N -0.177 122.646 122.820 0.006 0.000 1.902 103 A HA 0.048 4.555 4.320 0.310 0.000 0.217 103 A C 2.195 179.792 177.584 0.021 0.000 1.181 103 A CA 2.691 54.738 52.037 0.017 0.000 0.623 103 A CB -0.636 18.371 19.000 0.011 0.000 0.818 103 A HN 1.475 nan 8.150 nan 0.000 0.443 104 D N -0.137 120.273 120.400 0.015 0.000 2.144 104 D HA -0.103 4.723 4.640 0.310 0.000 0.199 104 D C 1.809 178.126 176.300 0.028 0.000 0.984 104 D CA 1.684 55.695 54.000 0.019 0.000 0.834 104 D CB -0.950 39.858 40.800 0.013 0.000 0.955 104 D HN 0.301 nan 8.370 nan 0.000 0.465 105 S N -0.369 115.351 115.700 0.033 0.000 2.402 105 S HA -0.054 4.602 4.470 0.310 0.000 0.229 105 S C 2.193 176.825 174.600 0.055 0.000 1.021 105 S CA 0.734 58.962 58.200 0.046 0.000 0.974 105 S CB -0.156 63.077 63.200 0.056 0.000 0.800 105 S HN 0.201 nan 8.310 nan 0.000 0.484 106 V N 1.810 121.756 119.914 0.053 0.000 2.379 106 V HA -0.080 4.226 4.120 0.310 0.000 0.245 106 V C 2.481 178.599 176.094 0.041 0.000 1.044 106 V CA 1.607 63.938 62.300 0.052 0.000 1.036 106 V CB -0.570 31.281 31.823 0.047 0.000 0.664 106 V HN 0.273 nan 8.190 nan 0.000 0.453 107 R N 1.489 122.009 120.500 0.034 0.000 2.105 107 R HA -0.126 4.400 4.340 0.310 0.000 0.239 107 R C 2.111 178.433 176.300 0.037 0.000 1.135 107 R CA 1.967 58.085 56.100 0.030 0.000 0.967 107 R CB -1.051 29.263 30.300 0.024 0.000 0.861 107 R HN 0.439 nan 8.270 nan 0.000 0.442 108 A N -0.411 122.433 122.820 0.040 0.000 1.940 108 A HA -0.191 4.316 4.320 0.310 0.000 0.219 108 A C 2.526 180.146 177.584 0.061 0.000 1.176 108 A CA 1.736 53.800 52.037 0.045 0.000 0.631 108 A CB -1.051 17.974 19.000 0.042 0.000 0.814 108 A HN 0.561 nan 8.150 nan 0.000 0.446 109 C N -0.950 118.390 119.300 0.067 0.000 2.466 109 C HA 0.047 4.693 4.460 0.310 0.000 0.278 109 C C 2.595 177.653 174.990 0.113 0.000 1.288 109 C CA 0.744 59.818 59.018 0.092 0.000 1.722 109 C CB -1.478 26.313 27.740 0.084 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.422 122.688 121.223 0.071 0.000 2.083 110 L HA -0.163 4.363 4.340 0.310 0.000 0.209 110 L C 2.382 179.283 176.870 0.052 0.000 1.083 110 L CA 1.340 56.209 54.840 0.049 0.000 0.752 110 L CB -0.745 41.325 42.059 0.019 0.000 0.899 110 L HN 0.434 nan 8.230 nan 0.000 0.433 111 N N -0.132 118.600 118.700 0.054 0.000 2.084 111 N HA -0.152 4.775 4.740 0.310 0.000 0.190 111 N C 1.881 177.432 175.510 0.068 0.000 1.030 111 N CA 1.404 54.483 53.050 0.048 0.000 0.849 111 N CB -0.567 37.946 38.487 0.043 0.000 1.012 111 N HN 0.132 nan 8.380 nan 0.000 0.423 112 V N 1.693 121.676 119.914 0.115 0.000 2.427 112 V HA -0.156 4.150 4.120 0.310 0.000 0.248 112 V C 2.467 178.679 176.094 0.196 0.000 1.051 112 V CA 1.654 64.059 62.300 0.174 0.000 1.048 112 V CB -1.005 30.956 31.823 0.230 0.000 0.666 112 V HN 0.288 nan 8.190 nan 0.000 0.456 113 A N -0.027 122.917 122.820 0.207 0.000 1.877 113 A HA -0.259 4.248 4.320 0.310 0.000 0.216 113 A C 2.178 179.691 177.584 -0.118 0.000 1.186 113 A CA 1.983 54.011 52.037 -0.016 0.000 0.620 113 A CB -0.483 18.548 19.000 0.051 0.000 0.822 113 A HN 0.631 nan 8.150 nan 0.000 0.443 114 E N -0.700 119.476 120.200 -0.040 0.000 2.077 114 E HA -0.231 4.306 4.350 0.310 0.000 0.193 114 E C 2.064 178.634 176.600 -0.050 0.000 0.989 114 E CA 1.275 57.645 56.400 -0.050 0.000 0.800 114 E CB -0.173 29.514 29.700 -0.022 0.000 0.746 114 E HN 0.842 nan 8.360 nan 0.000 0.452 115 E N 0.484 120.672 120.200 -0.020 0.000 2.106 115 E HA -0.152 4.384 4.350 0.310 0.000 0.192 115 E C 1.616 178.198 176.600 -0.030 0.000 0.984 115 E CA 0.959 57.354 56.400 -0.009 0.000 0.806 115 E CB 0.119 29.834 29.700 0.025 0.000 0.750 115 E HN 0.219 nan 8.360 nan 0.000 0.458 116 M N -0.635 118.923 119.600 -0.070 0.000 2.383 116 M HA 0.233 4.899 4.480 0.310 0.000 0.247 116 M C 0.659 176.840 176.300 -0.198 0.000 1.117 116 M CA 0.459 55.693 55.300 -0.109 0.000 0.995 116 M CB 1.409 33.965 32.600 -0.074 0.000 1.480 116 M HN 0.217 nan 8.290 nan 0.000 0.485 117 G N 2.462 111.148 108.800 -0.191 0.000 2.324 117 G HA2 -0.200 3.946 3.960 0.310 0.000 0.292 117 G HA3 -0.200 3.946 3.960 0.310 0.000 0.292 117 G C -0.310 174.423 174.900 -0.279 0.000 1.079 117 G CA -0.088 44.900 45.100 -0.187 0.000 1.026 117 G HN 0.362 nan 8.290 nan 0.000 0.506 118 R N -0.849 119.410 120.500 -0.402 0.000 2.987 118 R HA 0.777 5.303 4.340 0.310 0.000 0.248 118 R C -0.380 175.756 176.300 -0.274 0.000 1.264 118 R CA -0.929 54.877 56.100 -0.490 0.000 1.026 118 R CB 0.791 30.331 30.300 -1.267 0.000 1.286 118 R HN 0.268 nan 8.270 nan 0.000 0.483 119 E N 0.563 120.677 120.200 -0.142 0.000 2.256 119 E HA 0.444 4.980 4.350 0.310 0.000 0.267 119 E C -0.833 175.824 176.600 0.095 0.000 0.892 119 E CA -0.951 55.422 56.400 -0.046 0.000 0.775 119 E CB 2.787 32.459 29.700 -0.047 0.000 1.207 119 E HN 0.128 nan 8.360 nan 0.000 0.420 120 V N 2.913 122.832 119.914 0.009 0.000 2.435 120 V HA 0.381 4.687 4.120 0.310 0.000 0.290 120 V C -0.670 175.378 176.094 -0.077 0.000 1.030 120 V CA -0.571 61.770 62.300 0.069 0.000 0.881 120 V CB 0.674 32.517 31.823 0.033 0.000 0.983 120 V HN 0.492 nan 8.190 nan 0.000 0.445 121 F N 4.873 124.802 119.950 -0.035 0.000 2.411 121 F HA 0.516 5.227 4.527 0.308 0.000 0.352 121 F C -0.085 175.662 175.800 -0.089 0.000 1.123 121 F CA -0.539 57.423 58.000 -0.063 0.000 1.044 121 F CB 1.699 40.694 39.000 -0.008 0.000 1.135 121 F HN 0.311 nan 8.300 nan 0.000 0.461 122 L N 5.957 127.133 121.223 -0.078 0.000 2.260 122 L HA 0.428 4.954 4.340 0.310 0.000 0.289 122 L C -0.899 176.033 176.870 0.104 0.000 1.057 122 L CA -0.584 54.239 54.840 -0.028 0.000 0.811 122 L CB 0.665 42.631 42.059 -0.155 0.000 1.184 122 L HN 0.514 nan 8.230 nan 0.000 0.429 123 L N 5.209 126.492 121.223 0.101 0.000 2.278 123 L HA 0.359 4.886 4.340 0.310 0.000 0.287 123 L C 1.127 178.107 176.870 0.184 0.000 1.072 123 L CA 0.862 55.765 54.840 0.104 0.000 0.819 123 L CB 0.884 42.909 42.059 -0.057 0.000 1.176 123 L HN 0.915 nan 8.230 nan 0.000 0.435 124 T N 0.810 115.486 114.554 0.203 0.000 3.004 124 T HA 0.188 4.724 4.350 0.310 0.000 0.243 124 T C 0.514 175.330 174.700 0.193 0.000 1.020 124 T CA 0.107 62.334 62.100 0.211 0.000 1.145 124 T CB -0.059 68.925 68.868 0.194 0.000 0.876 124 T HN 0.562 nan 8.240 nan 0.000 0.449 125 E N 0.165 120.455 120.200 0.149 0.000 2.256 125 E HA 0.518 5.054 4.350 0.310 0.000 0.268 125 E C -1.068 175.603 176.600 0.119 0.000 0.877 125 E CA -0.683 55.791 56.400 0.123 0.000 0.757 125 E CB 1.827 31.571 29.700 0.073 0.000 1.183 125 E HN 0.305 nan 8.360 nan 0.000 0.418 126 M N 1.712 121.394 119.600 0.138 0.000 2.227 126 M HA 0.121 4.788 4.480 0.310 0.000 0.316 126 M C 1.319 177.694 176.300 0.126 0.000 1.144 126 M CA -0.039 55.370 55.300 0.182 0.000 1.121 126 M CB 1.257 34.069 32.600 0.353 0.000 1.440 126 M HN 0.658 nan 8.290 nan 0.000 0.473 127 S N -0.947 114.860 115.700 0.178 0.000 2.501 127 S HA -0.001 4.655 4.470 0.310 0.000 0.220 127 S C 0.584 175.250 174.600 0.109 0.000 0.997 127 S CA -0.123 58.144 58.200 0.112 0.000 0.919 127 S CB -0.442 62.815 63.200 0.095 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.835 119.917 119.070 0.019 0.000 2.546 128 H HA 0.439 5.182 4.556 0.311 0.000 0.365 128 H C -2.361 172.967 175.328 0.001 0.000 1.220 128 H CA -1.955 54.099 56.048 0.011 0.000 1.386 128 H CB -0.366 29.406 29.762 0.017 0.000 1.510 128 H HN -0.096 nan 8.280 nan 0.000 0.591 129 P HA -0.118 nan 4.420 nan 0.000 0.216 129 P C 1.708 178.856 177.300 -0.253 0.000 1.153 129 P CA 2.405 65.422 63.100 -0.138 0.000 0.858 129 P CB -0.380 31.296 31.700 -0.040 0.000 0.789 130 G N -0.225 108.409 108.800 -0.278 0.000 2.498 130 G HA2 -0.213 3.933 3.960 0.310 0.000 0.219 130 G HA3 -0.213 3.933 3.960 0.310 0.000 0.219 130 G C 1.554 176.231 174.900 -0.371 0.000 1.119 130 G CA 0.699 45.665 45.100 -0.223 0.000 0.766 130 G HN 0.347 nan 8.290 nan 0.000 0.552 131 A N 0.793 123.179 122.820 -0.724 0.000 2.070 131 A HA -0.005 4.501 4.320 0.310 0.000 0.220 131 A C 2.085 179.544 177.584 -0.208 0.000 1.159 131 A CA 1.603 53.405 52.037 -0.392 0.000 0.656 131 A CB -0.250 18.541 19.000 -0.349 0.000 0.800 131 A HN 0.491 nan 8.150 nan 0.000 0.453 132 E N -0.682 119.386 120.200 -0.220 0.000 2.274 132 E HA -0.115 4.421 4.350 0.310 0.000 0.194 132 E C 1.892 178.367 176.600 -0.208 0.000 0.996 132 E CA 0.914 57.215 56.400 -0.164 0.000 0.840 132 E CB -0.231 29.383 29.700 -0.144 0.000 0.772 132 E HN 0.694 nan 8.360 nan 0.000 0.491 133 M N -0.616 118.792 119.600 -0.319 0.000 2.099 133 M HA -0.118 4.548 4.480 0.310 0.000 0.262 133 M C 1.169 177.014 176.300 -0.757 0.000 1.067 133 M CA 1.765 56.690 55.300 -0.625 0.000 1.124 133 M CB 0.046 32.120 32.600 -0.876 0.000 1.353 133 M HN 0.123 nan 8.290 nan 0.000 0.410 134 F N -1.980 117.940 119.950 -0.050 0.000 2.658 134 F HA 0.254 4.867 4.527 0.143 0.000 0.293 134 F C 1.783 177.610 175.800 0.045 0.000 0.986 134 F CA -0.291 57.705 58.000 -0.006 0.000 1.182 134 F CB -0.301 38.642 39.000 -0.096 0.000 0.965 134 F HN -0.114 nan 8.300 nan 0.000 0.659 135 I N 0.432 121.059 120.570 0.094 0.000 2.202 135 I HA -0.275 4.081 4.170 0.310 0.000 0.242 135 I C 2.563 178.782 176.117 0.169 0.000 1.091 135 I CA 1.528 62.904 61.300 0.126 0.000 1.368 135 I CB -0.435 37.585 38.000 0.033 0.000 1.058 135 I HN 0.231 nan 8.210 nan 0.000 0.410 136 Q N 1.083 120.926 119.800 0.072 0.000 2.112 136 Q HA -0.215 4.311 4.340 0.310 0.000 0.206 136 Q C 2.182 178.226 176.000 0.073 0.000 0.987 136 Q CA 2.074 57.907 55.803 0.050 0.000 0.858 136 Q CB -0.345 28.388 28.738 -0.009 0.000 0.905 136 Q HN 0.581 nan 8.270 nan 0.000 0.420 137 G N -0.634 108.221 108.800 0.091 0.000 2.509 137 G HA2 -0.100 4.046 3.960 0.310 0.000 0.218 137 G HA3 -0.100 4.046 3.960 0.310 0.000 0.218 137 G C 1.105 176.072 174.900 0.112 0.000 1.124 137 G CA 0.713 45.867 45.100 0.090 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N -0.054 122.870 122.820 0.174 0.000 2.343 138 A HA 0.711 5.217 4.320 0.310 0.000 0.223 138 A C 2.434 180.099 177.584 0.135 0.000 1.214 138 A CA 1.183 53.309 52.037 0.150 0.000 0.900 138 A CB -0.078 19.040 19.000 0.198 0.000 0.942 138 A HN 0.473 nan 8.150 nan 0.000 0.507 139 A N 1.052 123.957 122.820 0.142 0.000 1.892 139 A HA -0.247 4.259 4.320 0.310 0.000 0.218 139 A C 1.680 179.310 177.584 0.077 0.000 1.188 139 A CA 2.233 54.342 52.037 0.121 0.000 0.631 139 A CB -0.605 18.451 19.000 0.094 0.000 0.822 139 A HN 0.406 nan 8.150 nan 0.000 0.447 140 D N -0.964 119.463 120.400 0.045 0.000 2.117 140 D HA -0.130 4.696 4.640 0.310 0.000 0.197 140 D C 1.931 178.246 176.300 0.025 0.000 0.987 140 D CA 1.459 55.470 54.000 0.018 0.000 0.829 140 D CB -0.307 40.495 40.800 0.003 0.000 0.961 140 D HN 0.717 nan 8.370 nan 0.000 0.460 141 E N -0.041 120.179 120.200 0.032 0.000 2.106 141 E HA -0.112 4.424 4.350 0.310 0.000 0.192 141 E C 2.149 178.774 176.600 0.040 0.000 0.984 141 E CA 0.466 56.880 56.400 0.025 0.000 0.806 141 E CB -0.013 29.693 29.700 0.011 0.000 0.750 141 E HN 0.258 nan 8.360 nan 0.000 0.458 142 I N 0.781 121.391 120.570 0.066 0.000 2.226 142 I HA -0.257 4.099 4.170 0.310 0.000 0.245 142 I C 2.527 178.720 176.117 0.127 0.000 1.100 142 I CA 0.966 62.325 61.300 0.098 0.000 1.374 142 I CB -0.301 37.788 38.000 0.148 0.000 1.057 142 I HN 0.163 nan 8.210 nan 0.000 0.413 143 A N 0.883 123.768 122.820 0.110 0.000 1.902 143 A HA -0.184 4.322 4.320 0.310 0.000 0.217 143 A C 2.395 180.025 177.584 0.078 0.000 1.181 143 A CA 1.343 53.440 52.037 0.100 0.000 0.623 143 A CB -0.523 18.465 19.000 -0.020 0.000 0.818 143 A HN 0.307 nan 8.150 nan 0.000 0.443 144 R N -1.190 119.335 120.500 0.042 0.000 2.096 144 R HA -0.098 4.428 4.340 0.310 0.000 0.235 144 R C 2.306 178.641 176.300 0.059 0.000 1.127 144 R CA 1.511 57.631 56.100 0.033 0.000 0.968 144 R CB -0.441 29.869 30.300 0.016 0.000 0.861 144 R HN 0.718 nan 8.270 nan 0.000 0.440 145 M N 0.266 119.907 119.600 0.068 0.000 2.117 145 M HA -0.094 4.572 4.480 0.310 0.000 0.262 145 M C 2.051 178.408 176.300 0.094 0.000 1.065 145 M CA 2.111 57.450 55.300 0.065 0.000 1.114 145 M CB -0.339 32.294 32.600 0.055 0.000 1.361 145 M HN 0.211 nan 8.290 nan 0.000 0.408 146 G N -0.137 108.759 108.800 0.160 0.000 2.446 146 G HA2 -0.183 3.963 3.960 0.310 0.000 0.217 146 G HA3 -0.183 3.963 3.960 0.310 0.000 0.217 146 G C 1.326 176.352 174.900 0.209 0.000 1.168 146 G CA 1.134 46.360 45.100 0.210 0.000 0.771 146 G HN 0.410 nan 8.290 nan 0.000 0.551 147 V N 1.454 121.490 119.914 0.204 0.000 2.295 147 V HA -0.172 4.134 4.120 0.310 0.000 0.246 147 V C 2.568 178.712 176.094 0.083 0.000 1.049 147 V CA 2.183 64.566 62.300 0.138 0.000 1.024 147 V CB -0.443 31.421 31.823 0.068 0.000 0.648 147 V HN 0.284 nan 8.190 nan 0.000 0.447 148 D N 0.103 120.541 120.400 0.064 0.000 2.144 148 D HA -0.116 4.710 4.640 0.310 0.000 0.199 148 D C 1.958 178.280 176.300 0.038 0.000 0.984 148 D CA 1.200 55.225 54.000 0.041 0.000 0.834 148 D CB -0.152 40.668 40.800 0.032 0.000 0.955 148 D HN 0.364 nan 8.370 nan 0.000 0.465 149 L N -0.591 120.658 121.223 0.044 0.000 2.554 149 L HA 0.117 4.643 4.340 0.310 0.000 0.226 149 L C 1.476 178.359 176.870 0.022 0.000 1.137 149 L CA 0.475 55.333 54.840 0.029 0.000 0.863 149 L CB -0.070 42.005 42.059 0.026 0.000 0.985 149 L HN 0.126 nan 8.230 nan 0.000 0.451 150 G N -0.018 108.803 108.800 0.035 0.000 2.132 150 G HA2 -0.240 3.906 3.960 0.310 0.000 0.234 150 G HA3 -0.240 3.906 3.960 0.310 0.000 0.234 150 G C 0.241 175.145 174.900 0.006 0.000 0.989 150 G CA 0.003 45.118 45.100 0.025 0.000 0.676 150 G HN 0.084 nan 8.290 nan 0.000 0.522 151 V N 1.007 120.920 119.914 -0.002 0.000 2.655 151 V HA 0.339 4.645 4.120 0.310 0.000 0.300 151 V C 1.484 177.534 176.094 -0.073 0.000 1.044 151 V CA 1.374 63.597 62.300 -0.128 0.000 1.095 151 V CB 1.385 33.038 31.823 -0.284 0.000 0.952 151 V HN 0.630 nan 8.190 nan 0.000 0.485 152 K N 2.052 122.355 120.400 -0.162 0.000 2.438 152 K HA 0.306 4.813 4.320 0.310 0.000 0.206 152 K C -0.006 176.556 176.600 -0.063 0.000 1.081 152 K CA -0.318 55.965 56.287 -0.007 0.000 1.053 152 K CB 0.586 33.073 32.500 -0.022 0.000 0.908 152 K HN 0.547 nan 8.250 nan 0.000 0.556 153 N N 0.995 119.432 118.700 -0.438 0.000 2.346 153 N HA 0.315 5.241 4.740 0.310 0.000 0.289 153 N C -1.608 173.554 175.510 -0.579 0.000 1.027 153 N CA -0.360 52.365 53.050 -0.543 0.000 0.864 153 N CB 1.368 39.010 38.487 -1.408 0.000 1.370 153 N HN 0.016 nan 8.380 nan 0.000 0.481 154 Y N -0.422 119.898 120.300 0.033 0.000 2.605 154 Y HA 0.573 5.307 4.550 0.306 0.000 0.343 154 Y C -0.149 175.881 175.900 0.217 0.000 1.036 154 Y CA -1.002 57.173 58.100 0.125 0.000 1.065 154 Y CB 1.902 40.399 38.460 0.063 0.000 1.288 154 Y HN 0.067 nan 8.280 nan 0.000 0.481 155 V N 1.272 121.379 119.914 0.322 0.000 2.531 155 V HA 0.879 5.185 4.120 0.310 0.000 0.301 155 V C -0.156 176.031 176.094 0.154 0.000 1.034 155 V CA -0.591 61.830 62.300 0.201 0.000 0.865 155 V CB 1.410 33.315 31.823 0.136 0.000 0.995 155 V HN 0.933 nan 8.190 nan 0.000 0.424 156 G N 4.038 112.901 108.800 0.106 0.000 2.642 156 G HA2 0.786 4.932 3.960 0.310 0.000 0.293 156 G HA3 0.786 4.932 3.960 0.310 0.000 0.293 156 G C -3.233 171.702 174.900 0.058 0.000 1.341 156 G CA -1.649 43.498 45.100 0.078 0.000 0.916 156 G HN 0.489 nan 8.290 nan 0.000 0.474 157 P HA 0.137 nan 4.420 nan 0.000 0.282 157 P C 0.699 178.022 177.300 0.038 0.000 1.274 157 P CA 0.029 63.154 63.100 0.042 0.000 0.770 157 P CB 1.972 33.692 31.700 0.034 0.000 0.867 158 S N 3.148 118.872 115.700 0.041 0.000 2.423 158 S HA -0.101 4.555 4.470 0.310 0.000 0.231 158 S C 1.642 176.264 174.600 0.038 0.000 1.014 158 S CA 1.898 60.125 58.200 0.045 0.000 0.965 158 S CB -0.993 62.227 63.200 0.032 0.000 0.785 158 S HN 0.607 nan 8.310 nan 0.000 0.495 159 T N -0.451 114.120 114.554 0.028 0.000 3.072 159 T HA 0.129 4.665 4.350 0.310 0.000 0.266 159 T C 0.791 175.498 174.700 0.011 0.000 1.127 159 T CA 0.312 62.423 62.100 0.019 0.000 1.107 159 T CB -0.283 68.595 68.868 0.017 0.000 0.910 159 T HN 0.358 nan 8.240 nan 0.000 0.513 160 R N 1.014 121.519 120.500 0.009 0.000 2.639 160 R HA 0.275 4.801 4.340 0.310 0.000 0.273 160 R C -2.569 173.722 176.300 -0.014 0.000 1.732 160 R CA -1.752 54.344 56.100 -0.007 0.000 1.586 160 R CB 1.371 31.658 30.300 -0.023 0.000 1.263 160 R HN 0.139 nan 8.270 nan 0.000 0.615 161 P HA -0.275 nan 4.420 nan 0.000 0.217 161 P C 1.341 178.546 177.300 -0.158 0.000 1.148 161 P CA 1.245 64.368 63.100 0.039 0.000 0.828 161 P CB 0.323 32.120 31.700 0.163 0.000 0.783 162 E N -0.141 119.987 120.200 -0.120 0.000 2.150 162 E HA -0.185 4.351 4.350 0.310 0.000 0.193 162 E C 1.747 178.224 176.600 -0.206 0.000 0.985 162 E CA 1.185 57.477 56.400 -0.179 0.000 0.814 162 E CB -0.630 29.015 29.700 -0.093 0.000 0.752 162 E HN 0.159 nan 8.360 nan 0.000 0.466 163 R N 0.345 120.761 120.500 -0.141 0.000 2.093 163 R HA 0.046 4.572 4.340 0.310 0.000 0.224 163 R C 2.484 178.697 176.300 -0.146 0.000 1.101 163 R CA 0.614 56.645 56.100 -0.115 0.000 0.979 163 R CB -0.975 29.289 30.300 -0.061 0.000 0.877 163 R HN 0.249 nan 8.270 nan 0.000 0.441 164 L N 0.851 121.975 121.223 -0.164 0.000 2.056 164 L HA -0.068 4.458 4.340 0.310 0.000 0.207 164 L C 2.378 179.054 176.870 -0.323 0.000 1.078 164 L CA 1.752 56.503 54.840 -0.149 0.000 0.749 164 L CB -0.732 41.307 42.059 -0.033 0.000 0.901 164 L HN 0.080 nan 8.230 nan 0.000 0.433 165 S N -0.850 114.416 115.700 -0.723 0.000 2.368 165 S HA -0.242 4.414 4.470 0.310 0.000 0.225 165 S C 2.280 176.640 174.600 -0.399 0.000 1.030 165 S CA 1.316 58.931 58.200 -0.974 0.000 0.999 165 S CB -0.346 62.038 63.200 -1.360 0.000 0.844 165 S HN 0.482 nan 8.310 nan 0.000 0.459 166 R N 0.941 121.267 120.500 -0.290 0.000 2.096 166 R HA 0.014 4.540 4.340 0.310 0.000 0.235 166 R C 2.150 178.366 176.300 -0.141 0.000 1.127 166 R CA 1.597 57.595 56.100 -0.170 0.000 0.968 166 R CB -1.224 29.000 30.300 -0.127 0.000 0.861 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 L N 0.560 121.698 121.223 -0.141 0.000 2.046 167 L HA -0.078 4.449 4.340 0.310 0.000 0.208 167 L C 2.258 179.034 176.870 -0.156 0.000 1.077 167 L CA 2.070 56.832 54.840 -0.130 0.000 0.747 167 L CB -0.765 41.240 42.059 -0.089 0.000 0.896 167 L HN 0.158 nan 8.230 nan 0.000 0.432 168 R N 0.309 120.736 120.500 -0.122 0.000 2.081 168 R HA -0.160 4.366 4.340 0.310 0.000 0.235 168 R C 2.085 178.339 176.300 -0.078 0.000 1.131 168 R CA 1.999 58.054 56.100 -0.075 0.000 0.960 168 R CB -0.590 29.722 30.300 0.020 0.000 0.856 168 R HN 0.608 nan 8.270 nan 0.000 0.436 169 E N -0.143 120.007 120.200 -0.084 0.000 2.077 169 E HA -0.182 4.355 4.350 0.310 0.000 0.193 169 E C 2.066 178.621 176.600 -0.075 0.000 0.989 169 E CA 1.715 58.077 56.400 -0.064 0.000 0.800 169 E CB -0.229 29.431 29.700 -0.067 0.000 0.746 169 E HN 0.392 nan 8.360 nan 0.000 0.452 170 I N 1.449 121.957 120.570 -0.103 0.000 2.179 170 I HA -0.236 4.120 4.170 0.310 0.000 0.242 170 I C 2.644 178.677 176.117 -0.140 0.000 1.088 170 I CA 1.085 62.319 61.300 -0.109 0.000 1.357 170 I CB -0.380 37.550 38.000 -0.117 0.000 1.051 170 I HN 0.184 nan 8.210 nan 0.000 0.409 171 I N -1.045 119.387 120.570 -0.229 0.000 3.059 171 I HA 0.312 4.669 4.170 0.310 0.000 0.270 171 I C 1.053 177.100 176.117 -0.116 0.000 1.238 171 I CA 0.436 61.570 61.300 -0.277 0.000 1.478 171 I CB -0.792 36.828 38.000 -0.633 0.000 1.097 171 I HN 0.257 nan 8.210 nan 0.000 0.455 172 G N 1.649 110.403 108.800 -0.076 0.000 2.730 172 G HA2 -0.220 3.926 3.960 0.310 0.000 0.686 172 G HA3 -0.220 3.926 3.960 0.310 0.000 0.686 172 G C -0.106 174.794 174.900 0.001 0.000 1.343 172 G CA 0.011 45.097 45.100 -0.023 0.000 0.826 172 G HN 0.437 nan 8.290 nan 0.000 0.582 173 Q N -0.377 119.436 119.800 0.021 0.000 2.435 173 Q HA 0.026 4.552 4.340 0.310 0.000 0.207 173 Q C 1.607 177.642 176.000 0.059 0.000 0.956 173 Q CA 1.446 57.273 55.803 0.039 0.000 0.917 173 Q CB 0.147 28.908 28.738 0.037 0.000 0.997 173 Q HN 0.657 nan 8.270 nan 0.000 0.497 174 D N 0.317 120.751 120.400 0.057 0.000 2.213 174 D HA -0.013 4.813 4.640 0.310 0.000 0.205 174 D C 0.254 176.620 176.300 0.110 0.000 0.961 174 D CA 0.386 54.429 54.000 0.072 0.000 0.853 174 D CB 0.260 41.091 40.800 0.053 0.000 0.967 174 D HN -0.056 nan 8.370 nan 0.000 0.496 175 S N 0.020 115.790 115.700 0.116 0.000 2.584 175 S HA 0.172 4.828 4.470 0.310 0.000 0.270 175 S C -0.241 174.508 174.600 0.249 0.000 1.346 175 S CA -0.493 57.821 58.200 0.190 0.000 1.018 175 S CB 0.492 63.810 63.200 0.196 0.000 0.899 175 S HN 0.088 nan 8.310 nan 0.000 0.542 176 F N 2.151 122.166 119.950 0.108 0.000 2.420 176 F HA 0.639 5.353 4.527 0.311 0.000 0.342 176 F C -0.668 175.249 175.800 0.195 0.000 1.113 176 F CA -1.114 56.951 58.000 0.109 0.000 1.059 176 F CB 0.929 39.956 39.000 0.045 0.000 1.128 176 F HN 0.323 nan 8.300 nan 0.000 0.475 177 L N 8.400 129.428 121.223 -0.325 0.000 2.406 177 L HA 0.614 5.140 4.340 0.310 0.000 0.272 177 L C -1.185 175.524 176.870 -0.268 0.000 0.980 177 L CA -0.652 54.115 54.840 -0.123 0.000 0.831 177 L CB 1.424 43.468 42.059 -0.025 0.000 1.253 177 L HN 0.563 nan 8.230 nan 0.000 0.406 178 I N 0.903 121.442 120.570 -0.052 0.000 2.693 178 I HA 0.851 5.208 4.170 0.310 0.000 0.303 178 I C -0.617 175.499 176.117 -0.001 0.000 1.025 178 I CA -0.587 60.672 61.300 -0.067 0.000 1.086 178 I CB 2.177 40.155 38.000 -0.037 0.000 1.268 178 I HN 0.624 nan 8.210 nan 0.000 0.440 179 S N 5.309 121.002 115.700 -0.012 0.000 2.677 179 S HA 0.649 5.305 4.470 0.310 0.000 0.283 179 S C -2.877 171.727 174.600 0.007 0.000 1.159 179 S CA -1.047 57.161 58.200 0.013 0.000 1.001 179 S CB 1.883 65.099 63.200 0.027 0.000 1.032 179 S HN 0.663 nan 8.310 nan 0.000 0.487 180 P HA 0.610 nan 4.420 nan 0.000 0.285 180 P C 0.444 177.757 177.300 0.023 0.000 1.285 180 P CA -0.008 63.099 63.100 0.012 0.000 0.854 180 P CB 1.360 33.066 31.700 0.011 0.000 1.180 181 G N -0.971 107.840 108.800 0.018 0.000 2.154 181 G HA2 -0.134 4.012 3.960 0.310 0.000 0.186 181 G HA3 -0.134 4.012 3.960 0.310 0.000 0.186 181 G C -0.333 174.572 174.900 0.008 0.000 1.000 181 G CA -0.278 44.834 45.100 0.021 0.000 0.664 181 G HN 0.471 nan 8.290 nan 0.000 0.513 182 V N 0.809 120.722 119.914 -0.001 0.000 2.461 182 V HA 0.679 4.985 4.120 0.310 0.000 0.275 182 V C 1.541 177.620 176.094 -0.025 0.000 1.047 182 V CA 1.243 63.537 62.300 -0.010 0.000 0.955 182 V CB 0.534 32.350 31.823 -0.012 0.000 0.988 182 V HN 1.952 nan 8.190 nan 0.000 0.471 183 G N 4.929 113.713 108.800 -0.027 0.000 3.226 183 G HA2 -0.204 3.942 3.960 0.310 0.000 0.270 183 G HA3 -0.204 3.942 3.960 0.310 0.000 0.270 183 G C 1.164 176.040 174.900 -0.039 0.000 1.592 183 G CA 0.345 45.421 45.100 -0.040 0.000 1.055 183 G HN 1.336 nan 8.290 nan 0.000 0.582 184 A N -0.106 122.681 122.820 -0.054 0.000 1.927 184 A HA -0.089 4.417 4.320 0.310 0.000 0.220 184 A C 2.226 179.795 177.584 -0.024 0.000 1.185 184 A CA 2.691 54.698 52.037 -0.050 0.000 0.639 184 A CB -0.617 18.339 19.000 -0.072 0.000 0.820 184 A HN 0.795 nan 8.150 nan 0.000 0.451 185 Q N -2.180 117.613 119.800 -0.013 0.000 2.451 185 Q HA 0.265 4.791 4.340 0.310 0.000 0.206 185 Q C 1.237 177.239 176.000 0.003 0.000 0.947 185 Q CA 0.455 56.261 55.803 0.004 0.000 0.937 185 Q CB 0.167 28.917 28.738 0.020 0.000 1.025 185 Q HN 0.928 nan 8.270 nan 0.000 0.511 186 G N 0.029 108.826 108.800 -0.005 0.000 2.218 186 G HA2 -0.204 3.942 3.960 0.310 0.000 0.216 186 G HA3 -0.204 3.942 3.960 0.310 0.000 0.216 186 G C 0.393 175.292 174.900 -0.001 0.000 0.994 186 G CA -0.477 44.620 45.100 -0.004 0.000 0.637 186 G HN 0.511 nan 8.290 nan 0.000 0.505 187 G N 0.080 108.881 108.800 0.002 0.000 2.491 187 G HA2 0.447 4.594 3.960 0.310 0.000 0.242 187 G HA3 0.447 4.594 3.960 0.310 0.000 0.242 187 G C -0.475 174.425 174.900 0.000 0.000 1.266 187 G CA 0.661 45.765 45.100 0.008 0.000 0.844 187 G HN 0.434 nan 8.290 nan 0.000 0.571 188 D N 1.581 121.983 120.400 0.004 0.000 2.198 188 D HA 0.397 5.223 4.640 0.310 0.000 0.245 188 D C -1.336 174.958 176.300 -0.010 0.000 1.079 188 D CA -1.733 52.264 54.000 -0.006 0.000 0.854 188 D CB 2.132 42.930 40.800 -0.004 0.000 1.148 188 D HN 0.023 nan 8.370 nan 0.000 0.456 189 P HA -0.094 nan 4.420 nan 0.000 0.213 189 P C 1.324 178.604 177.300 -0.033 0.000 1.170 189 P CA 1.435 64.520 63.100 -0.025 0.000 0.902 189 P CB 0.069 31.750 31.700 -0.032 0.000 0.789 190 G N -0.153 108.624 108.800 -0.038 0.000 2.446 190 G HA2 -0.250 3.897 3.960 0.310 0.000 0.217 190 G HA3 -0.250 3.897 3.960 0.310 0.000 0.217 190 G C 1.534 176.388 174.900 -0.077 0.000 1.168 190 G CA 0.688 45.755 45.100 -0.054 0.000 0.771 190 G HN 0.203 nan 8.290 nan 0.000 0.551 191 E N 0.410 120.577 120.200 -0.056 0.000 2.110 191 E HA -0.091 4.445 4.350 0.310 0.000 0.193 191 E C 2.790 179.349 176.600 -0.067 0.000 0.988 191 E CA 1.373 57.736 56.400 -0.062 0.000 0.804 191 E CB -0.704 28.998 29.700 0.004 0.000 0.745 191 E HN 0.353 nan 8.360 nan 0.000 0.458 192 T N 1.721 116.269 114.554 -0.010 0.000 2.788 192 T HA -0.061 4.475 4.350 0.310 0.000 0.268 192 T C 1.939 176.624 174.700 -0.026 0.000 1.044 192 T CA 0.626 62.748 62.100 0.037 0.000 1.139 192 T CB -0.126 68.761 68.868 0.031 0.000 0.867 192 T HN 0.111 nan 8.240 nan 0.000 0.454 193 L N 0.539 121.713 121.223 -0.081 0.000 2.622 193 L HA 0.087 4.613 4.340 0.310 0.000 0.233 193 L C 2.521 179.271 176.870 -0.200 0.000 1.156 193 L CA 0.523 55.301 54.840 -0.103 0.000 0.866 193 L CB -0.360 41.654 42.059 -0.075 0.000 0.980 193 L HN 0.168 nan 8.230 nan 0.000 0.448 194 R N -0.773 119.492 120.500 -0.392 0.000 2.148 194 R HA -0.061 4.466 4.340 0.310 0.000 0.223 194 R C 1.377 177.214 176.300 -0.772 0.000 1.088 194 R CA 1.243 56.934 56.100 -0.682 0.000 0.985 194 R CB 0.048 29.677 30.300 -1.120 0.000 0.880 194 R HN 0.280 nan 8.270 nan 0.000 0.451 195 F N -0.984 118.951 119.950 -0.026 0.000 2.619 195 F HA 0.377 5.093 4.527 0.315 0.000 0.281 195 F C 0.896 176.667 175.800 -0.048 0.000 1.065 195 F CA -0.665 57.316 58.000 -0.033 0.000 1.304 195 F CB -0.215 38.767 39.000 -0.030 0.000 1.059 195 F HN -0.182 nan 8.300 nan 0.000 0.648 196 A N 0.578 123.450 122.820 0.087 0.000 2.293 196 A HA 0.311 4.817 4.320 0.310 0.000 0.302 196 A C 0.820 178.355 177.584 -0.081 0.000 1.119 196 A CA -0.335 51.696 52.037 -0.010 0.000 0.823 196 A CB 0.251 19.245 19.000 -0.009 0.000 1.097 196 A HN 0.228 nan 8.150 nan 0.000 0.491 197 D N 0.369 120.651 120.400 -0.196 0.000 2.194 197 D HA 0.181 5.007 4.640 0.310 0.000 0.204 197 D C 0.683 176.908 176.300 -0.125 0.000 0.964 197 D CA 1.856 55.739 54.000 -0.195 0.000 0.846 197 D CB 0.258 40.785 40.800 -0.455 0.000 0.962 197 D HN 0.669 nan 8.370 nan 0.000 0.490 198 A N 0.503 123.221 122.820 -0.170 0.000 2.549 198 A HA 0.588 5.094 4.320 0.310 0.000 0.297 198 A C -0.718 176.837 177.584 -0.047 0.000 1.061 198 A CA -0.793 51.212 52.037 -0.053 0.000 0.690 198 A CB 1.295 20.312 19.000 0.027 0.000 1.287 198 A HN 0.109 nan 8.150 nan 0.000 0.402 199 I N -0.683 119.876 120.570 -0.018 0.000 2.498 199 I HA 0.717 5.074 4.170 0.310 0.000 0.301 199 I C -0.766 175.344 176.117 -0.011 0.000 0.984 199 I CA -0.777 60.514 61.300 -0.015 0.000 1.204 199 I CB 1.437 39.430 38.000 -0.013 0.000 1.362 199 I HN 0.462 nan 8.210 nan 0.000 0.471 200 I N 5.397 125.959 120.570 -0.013 0.000 2.336 200 I HA 0.454 4.810 4.170 0.310 0.000 0.292 200 I C -0.679 175.435 176.117 -0.006 0.000 0.991 200 I CA -0.797 60.496 61.300 -0.013 0.000 1.227 200 I CB 1.873 39.859 38.000 -0.023 0.000 1.366 200 I HN 0.353 nan 8.210 nan 0.000 0.466 201 V N 5.599 125.514 119.914 0.001 0.000 2.577 201 V HA 0.551 4.857 4.120 0.310 0.000 0.303 201 V C 0.458 176.563 176.094 0.019 0.000 1.042 201 V CA -0.318 61.979 62.300 -0.006 0.000 0.872 201 V CB 1.391 33.202 31.823 -0.020 0.000 0.998 201 V HN 0.962 nan 8.190 nan 0.000 0.423 202 G N 3.121 111.918 108.800 -0.004 0.000 2.583 202 G HA2 0.132 4.278 3.960 0.310 0.000 0.214 202 G HA3 0.132 4.278 3.960 0.310 0.000 0.214 202 G C 1.066 175.721 174.900 -0.410 0.000 2.072 202 G CA -0.140 44.987 45.100 0.045 0.000 0.745 202 G HN 0.541 nan 8.290 nan 0.000 0.762 203 R N 0.560 120.626 120.500 -0.724 0.000 2.119 203 R HA -0.095 4.432 4.340 0.310 0.000 0.246 203 R C 2.829 178.831 176.300 -0.495 0.000 1.146 203 R CA 1.693 57.220 56.100 -0.954 0.000 0.962 203 R CB -0.450 29.549 30.300 -0.502 0.000 0.863 203 R HN 0.300 nan 8.270 nan 0.000 0.442 204 S N 0.246 115.782 115.700 -0.274 0.000 2.440 204 S HA -0.106 4.551 4.470 0.310 0.000 0.238 204 S C 1.764 176.280 174.600 -0.140 0.000 1.010 204 S CA 1.042 59.144 58.200 -0.164 0.000 0.972 204 S CB -0.075 63.059 63.200 -0.109 0.000 0.774 204 S HN 0.260 nan 8.310 nan 0.000 0.501 205 I N -0.337 120.145 120.570 -0.148 0.000 2.900 205 I HA -0.006 4.351 4.170 0.310 0.000 0.251 205 I C 2.080 178.194 176.117 -0.006 0.000 1.102 205 I CA 0.489 61.754 61.300 -0.058 0.000 1.457 205 I CB -0.389 37.610 38.000 -0.002 0.000 1.285 205 I HN 0.357 nan 8.210 nan 0.000 0.459 206 Y N 0.995 121.297 120.300 0.003 0.000 2.574 206 Y HA 0.110 4.845 4.550 0.309 0.000 0.294 206 Y C 1.617 177.524 175.900 0.013 0.000 1.142 206 Y CA 0.839 58.947 58.100 0.012 0.000 1.314 206 Y CB -0.781 37.692 38.460 0.022 0.000 0.991 206 Y HN 0.074 nan 8.280 nan 0.000 0.555 207 L N 0.394 121.568 121.223 -0.082 0.000 2.693 207 L HA 0.485 5.011 4.340 0.310 0.000 0.235 207 L C 1.229 178.088 176.870 -0.019 0.000 1.127 207 L CA -0.186 54.645 54.840 -0.014 0.000 0.914 207 L CB -0.182 41.806 42.059 -0.118 0.000 1.193 207 L HN 0.258 nan 8.230 nan 0.000 0.502 208 A N 0.074 122.876 122.820 -0.030 0.000 2.425 208 A HA 0.034 4.540 4.320 0.310 0.000 0.242 208 A C 0.872 178.459 177.584 0.005 0.000 1.077 208 A CA -0.210 51.814 52.037 -0.022 0.000 0.781 208 A CB 0.265 19.246 19.000 -0.031 0.000 1.020 208 A HN 0.197 nan 8.150 nan 0.000 0.494 209 D N 0.612 121.012 120.400 0.001 0.000 2.123 209 D HA -0.113 4.713 4.640 0.310 0.000 0.196 209 D C 0.064 176.373 176.300 0.015 0.000 0.992 209 D CA 1.630 55.636 54.000 0.010 0.000 0.833 209 D CB -0.036 40.767 40.800 0.005 0.000 0.954 209 D HN 0.705 nan 8.370 nan 0.000 0.455 210 N N 0.444 119.150 118.700 0.010 0.000 2.746 210 N HA 0.145 5.071 4.740 0.310 0.000 0.250 210 N C -2.178 173.340 175.510 0.013 0.000 1.146 210 N CA -1.180 51.879 53.050 0.016 0.000 0.828 210 N CB 2.382 40.876 38.487 0.012 0.000 1.158 210 N HN -0.164 nan 8.380 nan 0.000 0.519 211 P HA -0.238 nan 4.420 nan 0.000 0.216 211 P C 1.279 178.594 177.300 0.025 0.000 1.154 211 P CA 1.165 64.282 63.100 0.029 0.000 0.865 211 P CB 0.369 32.104 31.700 0.058 0.000 0.789 212 A N -0.235 122.621 122.820 0.060 0.000 1.902 212 A HA -0.130 4.376 4.320 0.310 0.000 0.217 212 A C 2.322 179.907 177.584 0.002 0.000 1.181 212 A CA 2.159 54.269 52.037 0.122 0.000 0.623 212 A CB -1.591 17.517 19.000 0.179 0.000 0.818 212 A HN 0.207 nan 8.150 nan 0.000 0.443 213 A N -0.283 122.533 122.820 -0.007 0.000 1.930 213 A HA 0.217 4.723 4.320 0.310 0.000 0.217 213 A C 2.479 180.002 177.584 -0.102 0.000 1.175 213 A CA 1.909 53.917 52.037 -0.048 0.000 0.627 213 A CB -0.921 18.067 19.000 -0.019 0.000 0.815 213 A HN 0.998 nan 8.150 nan 0.000 0.443 214 A N 0.038 122.807 122.820 -0.084 0.000 1.877 214 A HA 0.153 4.659 4.320 0.310 0.000 0.216 214 A C 2.529 180.022 177.584 -0.152 0.000 1.186 214 A CA 2.147 54.127 52.037 -0.095 0.000 0.620 214 A CB -1.097 17.863 19.000 -0.067 0.000 0.822 214 A HN 1.034 nan 8.150 nan 0.000 0.443 215 A N -0.130 122.571 122.820 -0.199 0.000 1.877 215 A HA 0.137 4.644 4.320 0.310 0.000 0.216 215 A C 2.527 179.807 177.584 -0.507 0.000 1.186 215 A CA 2.250 54.106 52.037 -0.301 0.000 0.620 215 A CB -1.113 17.718 19.000 -0.281 0.000 0.822 215 A HN 1.125 nan 8.150 nan 0.000 0.443 216 A N -0.546 121.849 122.820 -0.708 0.000 1.940 216 A HA 0.091 4.597 4.320 0.310 0.000 0.219 216 A C 2.390 179.808 177.584 -0.277 0.000 1.176 216 A CA 2.006 53.666 52.037 -0.629 0.000 0.631 216 A CB -1.348 17.406 19.000 -0.410 0.000 0.814 216 A HN 0.740 nan 8.150 nan 0.000 0.446 217 G N -0.054 108.626 108.800 -0.200 0.000 2.402 217 G HA2 -0.161 3.986 3.960 0.310 0.000 0.216 217 G HA3 -0.161 3.986 3.960 0.310 0.000 0.216 217 G C 1.524 176.360 174.900 -0.106 0.000 1.162 217 G CA 1.067 46.096 45.100 -0.119 0.000 0.777 217 G HN 0.480 nan 8.290 nan 0.000 0.539 218 I N 0.537 121.035 120.570 -0.121 0.000 2.226 218 I HA -0.132 4.224 4.170 0.310 0.000 0.245 218 I C 2.633 178.701 176.117 -0.082 0.000 1.100 218 I CA 0.827 62.072 61.300 -0.091 0.000 1.374 218 I CB -0.182 37.766 38.000 -0.088 0.000 1.057 218 I HN 0.144 nan 8.210 nan 0.000 0.413 219 I N 0.518 121.023 120.570 -0.108 0.000 2.286 219 I HA -0.270 4.086 4.170 0.310 0.000 0.248 219 I C 2.580 178.668 176.117 -0.048 0.000 1.115 219 I CA 1.207 62.465 61.300 -0.070 0.000 1.392 219 I CB -0.303 37.650 38.000 -0.079 0.000 1.065 219 I HN 0.226 nan 8.210 nan 0.000 0.418 220 E N 1.300 121.463 120.200 -0.061 0.000 2.110 220 E HA -0.211 4.325 4.350 0.310 0.000 0.193 220 E C 2.188 178.768 176.600 -0.033 0.000 0.988 220 E CA 1.802 58.179 56.400 -0.039 0.000 0.804 220 E CB -0.194 29.481 29.700 -0.043 0.000 0.745 220 E HN 0.476 nan 8.360 nan 0.000 0.458 221 S N -0.029 115.646 115.700 -0.041 0.000 2.481 221 S HA -0.102 4.555 4.470 0.310 0.000 0.231 221 S C 1.711 176.292 174.600 -0.032 0.000 0.996 221 S CA 0.853 59.032 58.200 -0.035 0.000 0.942 221 S CB -0.640 62.537 63.200 -0.039 0.000 0.768 221 S HN 0.529 nan 8.310 nan 0.000 0.520 222 I N -2.906 117.646 120.570 -0.031 0.000 4.050 222 I HA 0.458 4.814 4.170 0.310 0.000 0.327 222 I C 1.502 177.608 176.117 -0.019 0.000 1.473 222 I CA -0.610 60.674 61.300 -0.027 0.000 1.124 222 I CB 0.122 38.105 38.000 -0.028 0.000 1.129 222 I HN 0.011 nan 8.210 nan 0.000 0.428 223 K N 2.704 123.095 120.400 -0.015 0.000 2.089 223 K HA -0.251 4.255 4.320 0.310 0.000 0.210 223 K C 1.212 177.808 176.600 -0.005 0.000 1.048 223 K CA 2.853 59.136 56.287 -0.006 0.000 0.926 223 K CB -0.147 32.351 32.500 -0.004 0.000 0.714 223 K HN 0.655 nan 8.250 nan 0.000 0.448 224 D N -0.168 120.225 120.400 -0.012 0.000 2.371 224 D HA -0.059 4.768 4.640 0.310 0.000 0.221 224 D C 0.244 176.535 176.300 -0.015 0.000 0.986 224 D CA 0.461 54.454 54.000 -0.012 0.000 0.899 224 D CB 0.050 40.840 40.800 -0.017 0.000 0.902 224 D HN 0.030 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.526 4.340 0.310 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502