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 1o8x_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLDKYLPGIE KLRRGDGEVE VKSLAGKLVF FYFSASWCPP ARGFTPQLIE DATA SEQUENCE FYDKFHESKN FEVVFCTWDE EEDGFAGYFA KMPWLAVPFA QSEAVQKLSK DATA SEQUENCE HFNVESIPTL IGVDADSGDV VTTRARATLV KDPEGEQFPW KDAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.575 3.960 1.025 0.000 0.244 3 G C 0.000 174.942 174.900 0.070 0.000 0.946 3 G CA 0.000 45.132 45.100 0.053 0.000 0.502 4 L N 1.322 122.625 121.223 0.134 0.000 2.395 4 L HA 0.156 5.111 4.340 1.025 0.000 0.218 4 L C 2.141 179.086 176.870 0.124 0.000 1.130 4 L CA 0.874 55.859 54.840 0.241 0.000 0.826 4 L CB -0.039 42.179 42.059 0.265 0.000 0.941 4 L HN 0.162 nan 8.230 nan 0.000 0.451 5 D N 0.859 121.275 120.400 0.027 0.000 2.182 5 D HA -0.233 5.022 4.640 1.025 0.000 0.201 5 D C 2.160 178.400 176.300 -0.101 0.000 0.986 5 D CA 1.130 55.119 54.000 -0.017 0.000 0.847 5 D CB 0.147 40.932 40.800 -0.025 0.000 0.942 5 D HN 0.094 nan 8.370 nan 0.000 0.467 6 K N -1.039 119.220 120.400 -0.234 0.000 2.074 6 K HA -0.199 4.736 4.320 1.025 0.000 0.209 6 K C 1.774 178.106 176.600 -0.447 0.000 1.048 6 K CA 1.315 57.340 56.287 -0.437 0.000 0.926 6 K CB -0.138 31.929 32.500 -0.722 0.000 0.713 6 K HN 0.351 nan 8.250 nan 0.000 0.444 7 Y N -0.536 119.740 120.300 -0.039 0.000 2.436 7 Y HA 0.129 5.296 4.550 1.029 0.000 0.288 7 Y C 0.621 176.472 175.900 -0.082 0.000 1.112 7 Y CA -0.111 57.941 58.100 -0.081 0.000 1.220 7 Y CB 0.601 39.098 38.460 0.062 0.000 1.073 7 Y HN -0.126 nan 8.280 nan 0.000 0.552 8 L N 2.736 124.035 121.223 0.128 0.000 2.556 8 L HA 0.343 5.298 4.340 1.025 0.000 0.243 8 L C -2.769 174.122 176.870 0.034 0.000 1.331 8 L CA -1.887 53.000 54.840 0.078 0.000 0.927 8 L CB 0.787 42.931 42.059 0.140 0.000 1.219 8 L HN -0.205 nan 8.230 nan 0.000 0.490 9 P HA 0.094 nan 4.420 nan 0.000 0.270 9 P C 0.980 178.274 177.300 -0.009 0.000 1.242 9 P CA 0.719 63.806 63.100 -0.022 0.000 0.768 9 P CB 1.256 32.929 31.700 -0.045 0.000 0.820 10 G N 3.388 112.187 108.800 -0.001 0.000 2.153 10 G HA2 -0.259 4.316 3.960 1.025 0.000 0.252 10 G HA3 -0.259 4.316 3.960 1.025 0.000 0.252 10 G C 0.021 174.928 174.900 0.011 0.000 0.994 10 G CA -0.272 44.830 45.100 0.003 0.000 0.698 10 G HN 0.538 nan 8.290 nan 0.000 0.521 11 I N 0.523 121.107 120.570 0.023 0.000 2.297 11 I HA 0.264 5.049 4.170 1.025 0.000 0.291 11 I C 1.230 177.375 176.117 0.047 0.000 1.033 11 I CA -0.435 60.884 61.300 0.032 0.000 1.253 11 I CB 1.174 39.196 38.000 0.036 0.000 1.396 11 I HN 0.128 nan 8.210 nan 0.000 0.476 12 E N 4.966 125.191 120.200 0.043 0.000 2.340 12 E HA 0.126 5.091 4.350 1.025 0.000 0.194 12 E C -0.010 176.625 176.600 0.059 0.000 0.996 12 E CA 0.538 56.967 56.400 0.048 0.000 0.869 12 E CB 0.592 30.316 29.700 0.039 0.000 0.835 12 E HN 0.495 nan 8.360 nan 0.000 0.493 13 K N 0.821 121.258 120.400 0.061 0.000 2.426 13 K HA 0.508 5.443 4.320 1.025 0.000 0.251 13 K C -0.855 175.793 176.600 0.080 0.000 0.941 13 K CA -0.485 55.845 56.287 0.072 0.000 0.808 13 K CB 2.467 35.007 32.500 0.067 0.000 1.265 13 K HN -0.112 nan 8.250 nan 0.000 0.432 14 L N 1.984 123.266 121.223 0.099 0.000 2.341 14 L HA 0.535 5.490 4.340 1.025 0.000 0.267 14 L C -0.076 176.872 176.870 0.129 0.000 1.009 14 L CA -1.391 53.513 54.840 0.107 0.000 0.819 14 L CB 1.509 43.647 42.059 0.130 0.000 1.323 14 L HN 0.324 nan 8.230 nan 0.000 0.425 15 R N 2.044 122.618 120.500 0.123 0.000 2.543 15 R HA 0.362 5.317 4.340 1.025 0.000 0.277 15 R C -0.416 176.078 176.300 0.323 0.000 1.074 15 R CA -0.142 56.075 56.100 0.197 0.000 1.076 15 R CB 0.378 30.773 30.300 0.159 0.000 0.993 15 R HN 0.552 nan 8.270 nan 0.000 0.459 16 R N 0.777 121.484 120.500 0.345 0.000 2.515 16 R HA 0.333 5.288 4.340 1.025 0.000 0.291 16 R C 0.254 176.680 176.300 0.209 0.000 1.046 16 R CA 0.388 56.687 56.100 0.332 0.000 0.914 16 R CB 1.200 31.628 30.300 0.213 0.000 1.191 16 R HN 0.788 nan 8.270 nan 0.000 0.435 17 G N 3.540 112.386 108.800 0.077 0.000 2.622 17 G HA2 -0.356 4.219 3.960 1.025 0.000 0.307 17 G HA3 -0.356 4.219 3.960 1.025 0.000 0.307 17 G C 0.139 175.073 174.900 0.056 0.000 1.226 17 G CA 0.614 45.677 45.100 -0.062 0.000 0.997 17 G HN 0.737 nan 8.290 nan 0.000 0.551 18 D N 2.299 122.729 120.400 0.049 0.000 2.388 18 D HA 0.381 5.635 4.640 1.025 0.000 0.221 18 D C 1.093 177.456 176.300 0.106 0.000 1.133 18 D CA 0.933 54.984 54.000 0.086 0.000 0.831 18 D CB 0.393 41.219 40.800 0.044 0.000 0.962 18 D HN 0.603 nan 8.370 nan 0.000 0.502 19 G N 0.033 108.903 108.800 0.118 0.000 3.257 19 G HA2 0.514 5.089 3.960 1.025 0.000 0.205 19 G HA3 0.514 5.089 3.960 1.025 0.000 0.205 19 G C -0.615 174.368 174.900 0.140 0.000 1.234 19 G CA -0.367 44.800 45.100 0.111 0.000 0.918 19 G HN -0.044 nan 8.290 nan 0.000 0.602 20 E N -1.458 118.812 120.200 0.116 0.000 2.393 20 E HA 0.528 5.493 4.350 1.025 0.000 0.273 20 E C -1.070 175.595 176.600 0.108 0.000 0.918 20 E CA -0.860 55.612 56.400 0.120 0.000 0.773 20 E CB 2.987 32.747 29.700 0.101 0.000 1.275 20 E HN 0.528 nan 8.360 nan 0.000 0.451 21 V N -1.794 118.189 119.914 0.114 0.000 3.001 21 V HA 0.530 5.265 4.120 1.025 0.000 0.314 21 V C -0.414 175.736 176.094 0.094 0.000 1.099 21 V CA -0.933 61.428 62.300 0.102 0.000 0.989 21 V CB 1.807 33.699 31.823 0.115 0.000 1.040 21 V HN 0.619 nan 8.190 nan 0.000 0.434 22 E N 1.182 121.431 120.200 0.081 0.000 2.338 22 E HA 0.270 5.235 4.350 1.025 0.000 0.272 22 E C 0.738 177.388 176.600 0.084 0.000 1.029 22 E CA -0.390 56.055 56.400 0.074 0.000 0.872 22 E CB 2.007 31.744 29.700 0.061 0.000 1.015 22 E HN 0.574 nan 8.360 nan 0.000 0.417 23 V N 3.935 123.900 119.914 0.085 0.000 2.568 23 V HA -0.280 4.455 4.120 1.025 0.000 0.253 23 V C 1.945 178.090 176.094 0.085 0.000 1.072 23 V CA 1.728 64.085 62.300 0.095 0.000 1.084 23 V CB -0.474 31.409 31.823 0.099 0.000 0.676 23 V HN 0.646 nan 8.190 nan 0.000 0.469 24 K N 0.820 121.262 120.400 0.070 0.000 2.211 24 K HA -0.168 4.767 4.320 1.025 0.000 0.204 24 K C 2.229 178.866 176.600 0.061 0.000 1.047 24 K CA 1.636 57.959 56.287 0.060 0.000 0.935 24 K CB -0.316 32.214 32.500 0.050 0.000 0.728 24 K HN 0.682 nan 8.250 nan 0.000 0.452 25 S N 0.706 116.447 115.700 0.068 0.000 2.547 25 S HA -0.033 5.052 4.470 1.025 0.000 0.235 25 S C 1.602 176.247 174.600 0.075 0.000 0.980 25 S CA 0.580 58.822 58.200 0.069 0.000 0.941 25 S CB -0.279 62.967 63.200 0.076 0.000 0.763 25 S HN 0.231 nan 8.310 nan 0.000 0.532 26 L N 1.266 122.537 121.223 0.081 0.000 2.591 26 L HA 0.328 5.283 4.340 1.025 0.000 0.228 26 L C 1.338 178.248 176.870 0.067 0.000 1.133 26 L CA -0.134 54.756 54.840 0.082 0.000 0.880 26 L CB -0.833 41.280 42.059 0.090 0.000 1.033 26 L HN 0.341 nan 8.230 nan 0.000 0.450 27 A N 0.517 123.372 122.820 0.059 0.000 2.580 27 A HA 0.287 5.222 4.320 1.025 0.000 0.244 27 A C 1.527 179.138 177.584 0.044 0.000 1.045 27 A CA 0.931 52.998 52.037 0.049 0.000 0.761 27 A CB -0.343 18.682 19.000 0.042 0.000 0.962 27 A HN 0.642 nan 8.150 nan 0.000 0.512 28 G N 1.936 110.760 108.800 0.041 0.000 2.205 28 G HA2 -0.252 4.323 3.960 1.025 0.000 0.261 28 G HA3 -0.252 4.323 3.960 1.025 0.000 0.261 28 G C 0.373 175.299 174.900 0.044 0.000 0.980 28 G CA 0.856 45.978 45.100 0.037 0.000 0.632 28 G HN 0.872 nan 8.290 nan 0.000 0.533 29 K N -0.239 120.193 120.400 0.052 0.000 2.098 29 K HA 0.615 5.550 4.320 1.025 0.000 0.257 29 K C 0.001 176.627 176.600 0.044 0.000 0.999 29 K CA -0.920 55.410 56.287 0.071 0.000 0.924 29 K CB 1.614 34.170 32.500 0.093 0.000 1.028 29 K HN 0.155 nan 8.250 nan 0.000 0.466 30 L N 1.967 123.228 121.223 0.063 0.000 2.331 30 L HA 0.182 5.137 4.340 1.025 0.000 0.278 30 L C -1.027 175.776 176.870 -0.112 0.000 1.106 30 L CA -0.030 54.763 54.840 -0.079 0.000 0.824 30 L CB 1.148 43.139 42.059 -0.113 0.000 1.142 30 L HN 0.241 nan 8.230 nan 0.000 0.443 31 V N 6.304 126.041 119.914 -0.295 0.000 2.409 31 V HA 0.382 5.117 4.120 1.025 0.000 0.291 31 V C -0.445 175.298 176.094 -0.586 0.000 1.020 31 V CA -0.347 61.758 62.300 -0.324 0.000 0.848 31 V CB 1.133 32.748 31.823 -0.347 0.000 0.990 31 V HN 0.535 nan 8.190 nan 0.000 0.430 32 F N 4.517 124.321 119.950 -0.243 0.000 2.405 32 F HA 0.534 5.665 4.527 1.007 0.000 0.355 32 F C 0.167 175.757 175.800 -0.351 0.000 1.121 32 F CA -0.402 57.435 58.000 -0.271 0.000 1.112 32 F CB 0.962 39.886 39.000 -0.127 0.000 1.126 32 F HN 0.352 nan 8.300 nan 0.000 0.481 33 F N 3.795 123.777 119.950 0.054 0.000 2.445 33 F HA 0.129 5.244 4.527 0.980 0.000 0.359 33 F C -0.215 175.506 175.800 -0.132 0.000 1.101 33 F CA -0.620 57.293 58.000 -0.144 0.000 1.177 33 F CB 0.342 39.195 39.000 -0.245 0.000 1.110 33 F HN 0.356 nan 8.300 nan 0.000 0.522 34 Y N 5.612 125.818 120.300 -0.156 0.000 2.417 34 Y HA 0.414 5.536 4.550 0.953 0.000 0.336 34 Y C -1.319 174.517 175.900 -0.108 0.000 0.961 34 Y CA -2.268 55.781 58.100 -0.084 0.000 1.215 34 Y CB -0.037 38.351 38.460 -0.120 0.000 1.120 34 Y HN 0.367 nan 8.280 nan 0.000 0.499 35 F N 4.301 124.147 119.950 -0.174 0.000 2.404 35 F HA 0.534 5.723 4.527 1.103 0.000 0.358 35 F C 0.661 176.050 175.800 -0.685 0.000 1.120 35 F CA 0.061 57.804 58.000 -0.428 0.000 1.144 35 F CB 1.170 39.870 39.000 -0.500 0.000 1.133 35 F HN 0.436 nan 8.300 nan 0.000 0.495 36 S N 1.922 117.409 115.700 -0.355 0.000 2.672 36 S HA 0.927 6.012 4.470 1.025 0.000 0.271 36 S C -1.632 172.995 174.600 0.044 0.000 1.171 36 S CA -0.306 57.729 58.200 -0.275 0.000 0.817 36 S CB 1.426 64.371 63.200 -0.426 0.000 1.150 36 S HN 0.909 nan 8.310 nan 0.000 0.478 37 A N 0.530 123.257 122.820 -0.154 0.000 2.604 37 A HA 0.647 5.582 4.320 1.025 0.000 0.295 37 A C 0.714 177.840 177.584 -0.762 0.000 1.067 37 A CA 0.218 52.044 52.037 -0.351 0.000 0.683 37 A CB 0.753 19.031 19.000 -1.203 0.000 1.281 37 A HN 1.522 nan 8.150 nan 0.000 0.407 38 S N 0.382 115.661 115.700 -0.702 0.000 2.419 38 S HA -0.149 4.936 4.470 1.025 0.000 0.233 38 S C 1.343 175.743 174.600 -0.334 0.000 1.016 38 S CA 1.728 59.462 58.200 -0.778 0.000 0.974 38 S CB -0.585 62.451 63.200 -0.275 0.000 0.786 38 S HN 1.230 nan 8.310 nan 0.000 0.492 39 W N 0.427 121.674 121.300 -0.089 0.000 3.256 39 W HA 0.404 5.693 4.660 1.049 0.000 0.269 39 W C 0.533 177.051 176.519 -0.002 0.000 1.310 39 W CA -0.735 56.600 57.345 -0.018 0.000 1.673 39 W CB -1.168 28.319 29.460 0.045 0.000 1.115 39 W HN 0.308 nan 8.180 nan 0.000 0.686 40 C N 5.487 124.670 119.300 -0.196 0.000 2.442 40 C HA 0.221 5.296 4.460 1.025 0.000 0.362 40 C C -0.259 174.732 174.990 0.002 0.000 1.242 40 C CA -1.678 57.271 59.018 -0.115 0.000 1.741 40 C CB 0.176 27.677 27.740 -0.398 0.000 2.378 40 C HN -0.006 nan 8.230 nan 0.000 0.549 41 P HA -0.072 nan 4.420 nan 0.000 0.214 41 P C -1.281 176.052 177.300 0.055 0.000 1.163 41 P CA 2.033 65.175 63.100 0.070 0.000 0.883 41 P CB -0.846 30.906 31.700 0.087 0.000 0.788 42 P HA -0.068 nan 4.420 nan 0.000 0.222 42 P C 1.189 178.551 177.300 0.103 0.000 1.147 42 P CA 1.446 64.582 63.100 0.059 0.000 0.790 42 P CB -0.522 31.195 31.700 0.028 0.000 0.780 43 A N 0.422 123.297 122.820 0.093 0.000 2.067 43 A HA -0.138 4.797 4.320 1.025 0.000 0.219 43 A C 2.364 180.076 177.584 0.214 0.000 1.158 43 A CA 0.880 53.040 52.037 0.205 0.000 0.661 43 A CB -0.938 18.152 19.000 0.151 0.000 0.801 43 A HN 0.080 nan 8.150 nan 0.000 0.452 44 R N -0.855 119.715 120.500 0.117 0.000 2.091 44 R HA -0.125 4.829 4.340 1.025 0.000 0.238 44 R C 2.317 178.677 176.300 0.099 0.000 1.136 44 R CA 1.365 57.522 56.100 0.094 0.000 0.959 44 R CB -0.519 29.812 30.300 0.051 0.000 0.856 44 R HN 0.518 nan 8.270 nan 0.000 0.437 45 G N -0.305 108.560 108.800 0.109 0.000 2.430 45 G HA2 -0.228 4.347 3.960 1.025 0.000 0.216 45 G HA3 -0.228 4.347 3.960 1.025 0.000 0.216 45 G C 1.141 176.115 174.900 0.124 0.000 1.146 45 G CA -0.063 45.094 45.100 0.096 0.000 0.793 45 G HN 0.236 nan 8.290 nan 0.000 0.537 46 F N 2.152 122.127 119.950 0.041 0.000 2.187 46 F HA 0.042 5.174 4.527 1.009 0.000 0.295 46 F C 2.731 178.553 175.800 0.037 0.000 1.091 46 F CA 1.780 59.797 58.000 0.027 0.000 1.308 46 F CB -0.473 38.550 39.000 0.039 0.000 1.030 46 F HN 0.070 nan 8.300 nan 0.000 0.487 47 T N 2.065 116.625 114.554 0.009 0.000 2.665 47 T HA -0.137 4.827 4.350 1.025 0.000 0.268 47 T C -0.560 174.044 174.700 -0.161 0.000 1.035 47 T CA 2.067 64.132 62.100 -0.059 0.000 1.151 47 T CB -1.420 67.567 68.868 0.197 0.000 0.862 47 T HN 0.209 nan 8.240 nan 0.000 0.438 48 P HA -0.044 nan 4.420 nan 0.000 0.218 48 P C 1.546 178.773 177.300 -0.123 0.000 1.149 48 P CA 1.083 64.124 63.100 -0.099 0.000 0.817 48 P CB -0.104 31.562 31.700 -0.057 0.000 0.785 49 Q N -1.087 118.588 119.800 -0.208 0.000 2.119 49 Q HA -0.121 4.834 4.340 1.025 0.000 0.201 49 Q C 2.033 177.895 176.000 -0.230 0.000 0.972 49 Q CA 0.897 56.581 55.803 -0.199 0.000 0.847 49 Q CB -0.739 27.866 28.738 -0.222 0.000 0.903 49 Q HN 0.178 nan 8.270 nan 0.000 0.433 50 L N 0.620 121.541 121.223 -0.502 0.000 2.093 50 L HA -0.103 4.852 4.340 1.025 0.000 0.208 50 L C 1.893 178.835 176.870 0.120 0.000 1.085 50 L CA 1.466 56.093 54.840 -0.355 0.000 0.755 50 L CB -0.226 41.373 42.059 -0.767 0.000 0.904 50 L HN 0.180 nan 8.230 nan 0.000 0.435 51 I N -0.453 120.185 120.570 0.112 0.000 2.226 51 I HA -0.289 4.496 4.170 1.025 0.000 0.245 51 I C 2.516 178.738 176.117 0.175 0.000 1.100 51 I CA 1.616 63.012 61.300 0.160 0.000 1.374 51 I CB -0.298 37.650 38.000 -0.086 0.000 1.057 51 I HN 0.431 nan 8.210 nan 0.000 0.413 52 E N 0.909 121.167 120.200 0.097 0.000 2.051 52 E HA -0.280 4.685 4.350 1.025 0.000 0.192 52 E C 2.214 178.891 176.600 0.129 0.000 0.991 52 E CA 1.413 57.858 56.400 0.074 0.000 0.799 52 E CB -0.150 29.578 29.700 0.046 0.000 0.748 52 E HN 0.391 nan 8.360 nan 0.000 0.449 53 F N 0.112 120.129 119.950 0.112 0.000 2.134 53 F HA -0.226 4.911 4.527 1.018 0.000 0.299 53 F C 2.151 178.176 175.800 0.376 0.000 1.097 53 F CA 1.805 59.956 58.000 0.253 0.000 1.264 53 F CB -0.432 38.738 39.000 0.283 0.000 1.001 53 F HN 0.150 nan 8.300 nan 0.000 0.479 54 Y N 1.126 121.700 120.300 0.457 0.000 2.145 54 Y HA -0.266 4.926 4.550 1.070 0.000 0.286 54 Y C 2.249 178.262 175.900 0.188 0.000 1.145 54 Y CA 2.176 60.536 58.100 0.433 0.000 1.148 54 Y CB -0.695 38.050 38.460 0.476 0.000 0.981 54 Y HN 0.030 nan 8.280 nan 0.000 0.507 55 D N 0.007 120.525 120.400 0.198 0.000 2.144 55 D HA -0.152 5.103 4.640 1.025 0.000 0.199 55 D C 2.011 178.191 176.300 -0.200 0.000 0.984 55 D CA 1.475 55.492 54.000 0.028 0.000 0.834 55 D CB -0.161 40.651 40.800 0.021 0.000 0.955 55 D HN 0.401 nan 8.370 nan 0.000 0.465 56 K N -0.867 119.289 120.400 -0.407 0.000 2.097 56 K HA -0.030 4.905 4.320 1.025 0.000 0.205 56 K C 1.362 177.417 176.600 -0.909 0.000 1.050 56 K CA 0.901 56.678 56.287 -0.850 0.000 0.938 56 K CB 0.052 31.637 32.500 -1.524 0.000 0.718 56 K HN 0.219 nan 8.250 nan 0.000 0.442 57 F N -1.181 118.536 119.950 -0.387 0.000 2.817 57 F HA 0.089 5.229 4.527 1.020 0.000 0.333 57 F C 2.031 177.438 175.800 -0.656 0.000 1.085 57 F CA -0.519 57.198 58.000 -0.471 0.000 1.170 57 F CB 0.245 38.878 39.000 -0.612 0.000 1.066 57 F HN 0.083 nan 8.300 nan 0.000 0.564 58 H N 0.883 119.424 119.070 -0.882 0.000 2.387 58 H HA -0.088 5.092 4.556 1.040 0.000 0.299 58 H C 1.017 175.863 175.328 -0.803 0.000 1.090 58 H CA 2.056 57.188 56.048 -1.527 0.000 1.332 58 H CB -0.338 28.420 29.762 -1.673 0.000 1.386 58 H HN 0.366 nan 8.280 nan 0.000 0.516 59 E N 1.127 120.687 120.200 -1.067 0.000 2.033 59 E HA -0.104 4.861 4.350 1.025 0.000 0.189 59 E C 2.711 179.101 176.600 -0.350 0.000 0.979 59 E CA 1.472 57.480 56.400 -0.652 0.000 0.802 59 E CB 0.038 29.372 29.700 -0.611 0.000 0.763 59 E HN 0.615 nan 8.360 nan 0.000 0.449 60 S N 1.125 116.655 115.700 -0.283 0.000 2.402 60 S HA -0.067 5.017 4.470 1.025 0.000 0.229 60 S C 1.683 176.213 174.600 -0.117 0.000 1.021 60 S CA 0.843 58.953 58.200 -0.149 0.000 0.974 60 S CB -0.104 63.050 63.200 -0.078 0.000 0.800 60 S HN 0.062 nan 8.310 nan 0.000 0.484 61 K N 1.402 121.718 120.400 -0.140 0.000 2.387 61 K HA 0.226 5.160 4.320 1.025 0.000 0.198 61 K C -0.025 176.650 176.600 0.126 0.000 1.022 61 K CA -0.113 56.122 56.287 -0.086 0.000 1.128 61 K CB -0.212 32.035 32.500 -0.422 0.000 0.853 61 K HN 0.502 nan 8.250 nan 0.000 0.523 62 N N 1.133 119.825 118.700 -0.014 0.000 2.671 62 N HA -0.194 5.160 4.740 1.025 0.000 0.261 62 N C -1.214 174.426 175.510 0.215 0.000 1.053 62 N CA 0.261 53.332 53.050 0.034 0.000 0.732 62 N CB -0.865 37.654 38.487 0.053 0.000 0.887 62 N HN 0.191 nan 8.380 nan 0.000 0.546 63 F N -0.698 119.350 119.950 0.164 0.000 2.650 63 F HA 0.851 5.983 4.527 1.009 0.000 0.320 63 F C -0.384 175.595 175.800 0.299 0.000 1.091 63 F CA -1.158 56.992 58.000 0.251 0.000 0.962 63 F CB 1.421 40.703 39.000 0.470 0.000 1.363 63 F HN -0.047 nan 8.300 nan 0.000 0.482 64 E N 0.436 120.963 120.200 0.545 0.000 2.369 64 E HA 0.720 5.685 4.350 1.025 0.000 0.270 64 E C -2.018 174.908 176.600 0.545 0.000 0.909 64 E CA -0.912 55.787 56.400 0.497 0.000 0.775 64 E CB 2.446 32.320 29.700 0.290 0.000 1.270 64 E HN 0.655 nan 8.360 nan 0.000 0.445 65 V N 2.623 122.784 119.914 0.411 0.000 2.495 65 V HA 0.518 5.253 4.120 1.025 0.000 0.298 65 V C -0.732 175.348 176.094 -0.024 0.000 1.031 65 V CA -0.849 61.448 62.300 -0.006 0.000 0.871 65 V CB 1.772 33.151 31.823 -0.740 0.000 0.988 65 V HN 0.537 nan 8.190 nan 0.000 0.432 66 V N 5.482 125.396 119.914 0.001 0.000 2.350 66 V HA 0.348 5.083 4.120 1.025 0.000 0.285 66 V C -0.355 175.857 176.094 0.196 0.000 1.014 66 V CA -0.579 61.812 62.300 0.153 0.000 0.831 66 V CB 1.316 33.255 31.823 0.194 0.000 1.000 66 V HN 0.709 nan 8.190 nan 0.000 0.433 67 F N 5.686 125.711 119.950 0.125 0.000 2.541 67 F HA 0.303 4.962 4.527 0.219 0.000 0.378 67 F C 0.295 176.117 175.800 0.035 0.000 1.068 67 F CA -0.723 57.355 58.000 0.131 0.000 1.199 67 F CB 0.251 39.438 39.000 0.312 0.000 1.091 67 F HN 0.438 nan 8.300 nan 0.000 0.555 68 C N 6.308 125.366 119.300 -0.404 0.000 2.294 68 C HA 0.301 5.376 4.460 1.025 0.000 0.319 68 C C 0.525 175.191 174.990 -0.541 0.000 1.164 68 C CA -0.766 57.944 59.018 -0.512 0.000 1.497 68 C CB -0.145 27.170 27.740 -0.708 0.000 2.061 68 C HN 0.924 nan 8.230 nan 0.000 0.438 69 T N 1.702 115.884 114.554 -0.620 0.000 2.907 69 T HA 0.177 5.142 4.350 1.025 0.000 0.298 69 T C 0.211 175.104 174.700 0.322 0.000 1.017 69 T CA 0.333 62.242 62.100 -0.317 0.000 1.118 69 T CB 0.338 69.168 68.868 -0.063 0.000 0.948 69 T HN 0.762 nan 8.240 nan 0.000 0.531 70 W N 2.393 123.758 121.300 0.108 0.000 3.132 70 W HA 0.332 5.607 4.660 1.026 0.000 0.364 70 W C 0.287 177.061 176.519 0.425 0.000 1.129 70 W CA -1.151 56.331 57.345 0.228 0.000 1.815 70 W CB -0.169 29.429 29.460 0.230 0.000 1.099 70 W HN 0.609 nan 8.180 nan 0.000 0.605 71 D N 0.843 121.600 120.400 0.594 0.000 2.425 71 D HA -0.002 5.253 4.640 1.025 0.000 0.247 71 D C 0.842 177.501 176.300 0.598 0.000 1.147 71 D CA 0.645 55.033 54.000 0.648 0.000 0.879 71 D CB 1.194 42.364 40.800 0.618 0.000 1.179 71 D HN 0.250 nan 8.370 nan 0.000 0.456 72 E N 0.982 121.488 120.200 0.511 0.000 2.472 72 E HA 0.017 4.982 4.350 1.025 0.000 0.196 72 E C -0.211 176.670 176.600 0.470 0.000 1.033 72 E CA 0.202 56.843 56.400 0.403 0.000 0.886 72 E CB 0.629 30.462 29.700 0.223 0.000 0.944 72 E HN 0.454 nan 8.360 nan 0.000 0.492 73 E N 0.954 121.379 120.200 0.375 0.000 2.166 73 E HA 0.088 5.052 4.350 1.025 0.000 0.275 73 E C 0.139 176.642 176.600 -0.161 0.000 0.941 73 E CA -0.195 56.303 56.400 0.163 0.000 0.784 73 E CB 1.833 31.612 29.700 0.131 0.000 1.115 73 E HN 0.061 nan 8.360 nan 0.000 0.399 74 E N 2.623 122.440 120.200 -0.638 0.000 2.085 74 E HA -0.253 4.712 4.350 1.025 0.000 0.194 74 E C 0.694 177.136 176.600 -0.262 0.000 0.994 74 E CA 1.506 57.274 56.400 -1.055 0.000 0.801 74 E CB 0.265 29.474 29.700 -0.818 0.000 0.743 74 E HN 0.472 nan 8.360 nan 0.000 0.453 75 D N -0.585 119.755 120.400 -0.100 0.000 2.144 75 D HA -0.112 5.143 4.640 1.025 0.000 0.199 75 D C 1.786 178.131 176.300 0.074 0.000 0.984 75 D CA 1.306 55.312 54.000 0.010 0.000 0.834 75 D CB -0.639 40.173 40.800 0.019 0.000 0.955 75 D HN 0.363 nan 8.370 nan 0.000 0.465 76 G N 0.082 108.949 108.800 0.111 0.000 2.404 76 G HA2 -0.264 4.311 3.960 1.025 0.000 0.215 76 G HA3 -0.264 4.311 3.960 1.025 0.000 0.215 76 G C 1.519 176.585 174.900 0.276 0.000 1.174 76 G CA 0.481 45.691 45.100 0.182 0.000 0.780 76 G HN 0.297 nan 8.290 nan 0.000 0.537 77 F N 2.528 122.588 119.950 0.184 0.000 2.069 77 F HA -0.002 5.094 4.527 0.947 0.000 0.298 77 F C 2.751 178.753 175.800 0.336 0.000 1.113 77 F CA 1.777 59.976 58.000 0.332 0.000 1.214 77 F CB -0.397 38.755 39.000 0.253 0.000 0.978 77 F HN 0.223 nan 8.300 nan 0.000 0.474 78 A N 0.442 123.330 122.820 0.114 0.000 1.902 78 A HA -0.015 4.920 4.320 1.025 0.000 0.217 78 A C 2.473 180.045 177.584 -0.020 0.000 1.181 78 A CA 1.619 53.664 52.037 0.013 0.000 0.623 78 A CB -1.847 17.245 19.000 0.152 0.000 0.818 78 A HN 0.559 nan 8.150 nan 0.000 0.443 79 G N -1.884 106.938 108.800 0.037 0.000 2.422 79 G HA2 -0.242 4.333 3.960 1.025 0.000 0.218 79 G HA3 -0.242 4.333 3.960 1.025 0.000 0.218 79 G C 1.567 176.492 174.900 0.042 0.000 1.146 79 G CA 1.291 46.409 45.100 0.029 0.000 0.769 79 G HN 0.518 nan 8.290 nan 0.000 0.547 80 Y N 0.551 120.803 120.300 -0.081 0.000 2.184 80 Y HA 0.053 5.257 4.550 1.090 0.000 0.290 80 Y C 2.226 178.000 175.900 -0.212 0.000 1.129 80 Y CA 0.498 58.526 58.100 -0.120 0.000 1.144 80 Y CB -0.728 37.705 38.460 -0.045 0.000 0.995 80 Y HN 0.180 nan 8.280 nan 0.000 0.513 81 F N 0.837 120.515 119.950 -0.452 0.000 2.216 81 F HA -0.087 5.128 4.527 1.148 0.000 0.300 81 F C 2.254 177.809 175.800 -0.407 0.000 1.085 81 F CA 1.294 58.965 58.000 -0.547 0.000 1.326 81 F CB -0.896 37.776 39.000 -0.547 0.000 1.027 81 F HN 0.053 nan 8.300 nan 0.000 0.497 82 A N -0.019 122.526 122.820 -0.460 0.000 2.070 82 A HA -0.189 4.746 4.320 1.025 0.000 0.220 82 A C 2.030 179.334 177.584 -0.466 0.000 1.159 82 A CA 1.546 53.303 52.037 -0.466 0.000 0.656 82 A CB -0.668 18.193 19.000 -0.232 0.000 0.800 82 A HN 0.489 nan 8.150 nan 0.000 0.453 83 K N -1.093 119.048 120.400 -0.432 0.000 2.417 83 K HA 0.305 5.240 4.320 1.025 0.000 0.196 83 K C -0.172 176.085 176.600 -0.570 0.000 1.023 83 K CA 0.047 56.101 56.287 -0.389 0.000 1.122 83 K CB 0.210 32.576 32.500 -0.224 0.000 0.850 83 K HN 0.484 nan 8.250 nan 0.000 0.521 84 M N 1.104 120.214 119.600 -0.817 0.000 2.508 84 M HA 0.222 5.317 4.480 1.025 0.000 0.327 84 M C -1.846 173.760 176.300 -1.156 0.000 1.160 84 M CA -2.029 52.560 55.300 -1.185 0.000 0.980 84 M CB 1.729 33.555 32.600 -1.290 0.000 1.693 84 M HN -0.207 nan 8.290 nan 0.000 0.452 85 P HA 0.073 nan 4.420 nan 0.000 0.257 85 P C -0.774 176.235 177.300 -0.486 0.000 1.241 85 P CA 0.553 63.228 63.100 -0.707 0.000 0.816 85 P CB 0.086 31.498 31.700 -0.479 0.000 1.150 86 W N 0.779 121.889 121.300 -0.316 0.000 2.312 86 W HA 0.588 5.698 4.660 0.750 0.000 0.618 86 W C -0.102 176.538 176.519 0.201 0.000 1.381 86 W CA -0.927 56.312 57.345 -0.177 0.000 1.158 86 W CB -0.913 28.278 29.460 -0.448 0.000 3.296 86 W HN -0.410 nan 8.180 nan 0.000 0.749 87 L N 1.257 122.888 121.223 0.681 0.000 2.365 87 L HA 0.879 5.834 4.340 1.025 0.000 0.267 87 L C -0.165 176.954 176.870 0.415 0.000 1.033 87 L CA -1.513 53.636 54.840 0.514 0.000 0.802 87 L CB 1.067 43.319 42.059 0.323 0.000 1.267 87 L HN 0.622 nan 8.230 nan 0.000 0.457 88 A N 0.186 123.026 122.820 0.032 0.000 2.520 88 A HA 0.635 5.570 4.320 1.025 0.000 0.298 88 A C -0.964 176.602 177.584 -0.030 0.000 1.051 88 A CA -0.503 51.458 52.037 -0.126 0.000 0.690 88 A CB 1.569 20.105 19.000 -0.773 0.000 1.281 88 A HN 0.301 nan 8.150 nan 0.000 0.402 89 V N 3.086 122.989 119.914 -0.017 0.000 2.585 89 V HA 0.182 4.917 4.120 1.025 0.000 0.296 89 V C -1.980 174.059 176.094 -0.091 0.000 1.035 89 V CA -0.577 61.699 62.300 -0.040 0.000 1.084 89 V CB 0.513 32.289 31.823 -0.079 0.000 0.953 89 V HN 0.766 nan 8.190 nan 0.000 0.483 90 P HA 0.021 nan 4.420 nan 0.000 0.266 90 P C 0.519 177.659 177.300 -0.266 0.000 1.195 90 P CA -0.085 62.964 63.100 -0.084 0.000 0.768 90 P CB 0.348 32.041 31.700 -0.011 0.000 0.838 91 F N 3.720 123.287 119.950 -0.638 0.000 2.192 91 F HA -0.267 4.861 4.527 1.001 0.000 0.301 91 F C 2.061 177.671 175.800 -0.316 0.000 1.079 91 F CA 2.075 59.645 58.000 -0.718 0.000 1.303 91 F CB -0.576 37.968 39.000 -0.761 0.000 1.024 91 F HN 0.359 nan 8.300 nan 0.000 0.494 92 A N -0.842 121.891 122.820 -0.146 0.000 2.070 92 A HA -0.187 4.748 4.320 1.025 0.000 0.220 92 A C 1.684 179.153 177.584 -0.193 0.000 1.159 92 A CA 1.401 53.357 52.037 -0.136 0.000 0.656 92 A CB -0.539 18.449 19.000 -0.021 0.000 0.800 92 A HN 0.488 nan 8.150 nan 0.000 0.453 93 Q N -0.485 119.192 119.800 -0.205 0.000 2.237 93 Q HA 0.295 5.250 4.340 1.025 0.000 0.252 93 Q C 1.387 177.259 176.000 -0.213 0.000 0.877 93 Q CA 0.133 55.837 55.803 -0.166 0.000 1.011 93 Q CB 0.120 28.797 28.738 -0.102 0.000 1.118 93 Q HN 0.513 nan 8.270 nan 0.000 0.458 94 S N 0.183 115.684 115.700 -0.332 0.000 2.399 94 S HA -0.199 4.886 4.470 1.025 0.000 0.231 94 S C 1.343 175.826 174.600 -0.195 0.000 1.022 94 S CA 1.169 59.170 58.200 -0.331 0.000 0.983 94 S CB 0.072 62.953 63.200 -0.531 0.000 0.803 94 S HN 0.505 nan 8.310 nan 0.000 0.480 95 E N 1.271 121.369 120.200 -0.170 0.000 2.118 95 E HA -0.126 4.839 4.350 1.025 0.000 0.195 95 E C 2.263 178.817 176.600 -0.077 0.000 0.992 95 E CA 1.137 57.469 56.400 -0.113 0.000 0.804 95 E CB -0.262 29.379 29.700 -0.098 0.000 0.741 95 E HN 0.526 nan 8.360 nan 0.000 0.458 96 A N 0.445 123.218 122.820 -0.077 0.000 1.933 96 A HA -0.149 4.786 4.320 1.025 0.000 0.218 96 A C 2.434 180.005 177.584 -0.023 0.000 1.175 96 A CA 1.184 53.191 52.037 -0.050 0.000 0.628 96 A CB -0.522 18.448 19.000 -0.050 0.000 0.814 96 A HN 0.145 nan 8.150 nan 0.000 0.444 97 V N -0.181 119.716 119.914 -0.029 0.000 2.427 97 V HA -0.297 4.438 4.120 1.025 0.000 0.248 97 V C 2.602 178.783 176.094 0.145 0.000 1.051 97 V CA 2.213 64.547 62.300 0.057 0.000 1.048 97 V CB -0.866 30.972 31.823 0.026 0.000 0.666 97 V HN 0.646 nan 8.190 nan 0.000 0.456 98 Q N -0.272 119.551 119.800 0.039 0.000 2.119 98 Q HA -0.201 4.754 4.340 1.025 0.000 0.201 98 Q C 2.323 178.340 176.000 0.028 0.000 0.972 98 Q CA 1.443 57.249 55.803 0.004 0.000 0.847 98 Q CB -0.174 28.516 28.738 -0.080 0.000 0.903 98 Q HN 0.577 nan 8.270 nan 0.000 0.433 99 K N 0.208 120.618 120.400 0.018 0.000 2.097 99 K HA -0.135 4.800 4.320 1.025 0.000 0.205 99 K C 1.948 178.590 176.600 0.071 0.000 1.050 99 K CA 0.731 57.031 56.287 0.020 0.000 0.938 99 K CB -0.086 32.408 32.500 -0.010 0.000 0.718 99 K HN 0.055 nan 8.250 nan 0.000 0.442 100 L N 1.028 122.315 121.223 0.108 0.000 2.056 100 L HA -0.137 4.818 4.340 1.025 0.000 0.207 100 L C 1.907 178.942 176.870 0.276 0.000 1.078 100 L CA 1.722 56.674 54.840 0.187 0.000 0.749 100 L CB -0.462 41.690 42.059 0.154 0.000 0.901 100 L HN 0.002 nan 8.230 nan 0.000 0.433 101 S N -0.451 115.412 115.700 0.272 0.000 2.370 101 S HA -0.256 4.829 4.470 1.025 0.000 0.226 101 S C 1.955 176.604 174.600 0.082 0.000 1.033 101 S CA 1.706 59.989 58.200 0.137 0.000 1.011 101 S CB -0.330 63.071 63.200 0.335 0.000 0.852 101 S HN 0.482 nan 8.310 nan 0.000 0.457 102 K N 0.541 120.985 120.400 0.074 0.000 2.025 102 K HA -0.209 4.726 4.320 1.025 0.000 0.207 102 K C 2.143 178.756 176.600 0.022 0.000 1.049 102 K CA 1.599 57.906 56.287 0.033 0.000 0.933 102 K CB -0.280 32.229 32.500 0.014 0.000 0.714 102 K HN 0.415 nan 8.250 nan 0.000 0.438 103 H N -0.558 118.471 119.070 -0.067 0.000 2.352 103 H HA -0.129 5.040 4.556 1.022 0.000 0.299 103 H C 1.026 176.198 175.328 -0.260 0.000 1.097 103 H CA 2.241 58.179 56.048 -0.184 0.000 1.311 103 H CB -0.156 29.449 29.762 -0.260 0.000 1.377 103 H HN 0.243 nan 8.280 nan 0.000 0.504 104 F N -0.305 119.619 119.950 -0.044 0.000 2.732 104 F HA 0.096 5.237 4.527 1.024 0.000 0.303 104 F C 0.935 176.657 175.800 -0.130 0.000 1.110 104 F CA 0.099 58.029 58.000 -0.117 0.000 1.355 104 F CB 0.049 39.009 39.000 -0.066 0.000 1.081 104 F HN 0.172 nan 8.300 nan 0.000 0.565 105 N N 1.044 119.761 118.700 0.028 0.000 2.725 105 N HA -0.198 5.157 4.740 1.025 0.000 0.251 105 N C -0.919 174.598 175.510 0.012 0.000 1.031 105 N CA 0.169 53.227 53.050 0.013 0.000 0.720 105 N CB -1.255 37.232 38.487 -0.001 0.000 0.930 105 N HN -0.009 nan 8.380 nan 0.000 0.543 106 V N 0.984 120.890 119.914 -0.012 0.000 2.439 106 V HA 0.086 4.820 4.120 1.025 0.000 0.271 106 V C 1.410 177.606 176.094 0.171 0.000 1.040 106 V CA 0.247 62.515 62.300 -0.055 0.000 1.002 106 V CB 1.255 32.867 31.823 -0.351 0.000 1.000 106 V HN 0.352 nan 8.190 nan 0.000 0.477 107 E N 2.294 122.577 120.200 0.138 0.000 2.434 107 E HA 0.119 5.084 4.350 1.025 0.000 0.207 107 E C 0.578 177.354 176.600 0.292 0.000 0.929 107 E CA 0.324 56.851 56.400 0.211 0.000 1.001 107 E CB 0.997 30.756 29.700 0.098 0.000 1.016 107 E HN 0.777 nan 8.360 nan 0.000 0.502 108 S N 0.539 116.324 115.700 0.142 0.000 2.595 108 S HA 0.675 5.759 4.470 1.025 0.000 0.281 108 S C -0.498 173.987 174.600 -0.192 0.000 1.117 108 S CA -1.072 57.174 58.200 0.076 0.000 0.873 108 S CB 1.694 64.921 63.200 0.045 0.000 1.108 108 S HN 0.215 nan 8.310 nan 0.000 0.477 109 I N -1.576 118.850 120.570 -0.240 0.000 2.740 109 I HA 0.735 5.520 4.170 1.025 0.000 0.303 109 I C -2.846 173.149 176.117 -0.202 0.000 1.044 109 I CA -2.884 58.188 61.300 -0.380 0.000 1.064 109 I CB 2.098 39.687 38.000 -0.685 0.000 1.249 109 I HN 0.414 nan 8.210 nan 0.000 0.433 110 P HA 0.310 nan 4.420 nan 0.000 0.277 110 P C -0.742 176.433 177.300 -0.208 0.000 1.240 110 P CA -0.005 62.984 63.100 -0.186 0.000 0.798 110 P CB 1.320 33.026 31.700 0.009 0.000 0.979 111 T N 1.976 116.469 114.554 -0.101 0.000 2.912 111 T HA 0.495 5.460 4.350 1.025 0.000 0.299 111 T C -1.176 173.648 174.700 0.205 0.000 1.052 111 T CA -0.308 61.768 62.100 -0.041 0.000 0.996 111 T CB 1.107 69.901 68.868 -0.123 0.000 1.070 111 T HN 0.244 nan 8.240 nan 0.000 0.465 112 L N 3.802 125.095 121.223 0.117 0.000 2.404 112 L HA 0.684 5.639 4.340 1.025 0.000 0.272 112 L C -1.581 175.389 176.870 0.166 0.000 0.980 112 L CA -0.458 54.498 54.840 0.195 0.000 0.836 112 L CB 1.022 43.105 42.059 0.041 0.000 1.238 112 L HN 0.643 nan 8.230 nan 0.000 0.408 113 I N 4.195 124.900 120.570 0.225 0.000 2.418 113 I HA 0.539 5.324 4.170 1.025 0.000 0.287 113 I C 0.378 176.505 176.117 0.016 0.000 1.008 113 I CA -0.668 60.647 61.300 0.026 0.000 1.104 113 I CB 2.035 39.859 38.000 -0.293 0.000 1.264 113 I HN 0.736 nan 8.210 nan 0.000 0.438 114 G N 5.809 114.562 108.800 -0.078 0.000 2.335 114 G HA2 0.601 5.176 3.960 1.025 0.000 0.316 114 G HA3 0.601 5.176 3.960 1.025 0.000 0.316 114 G C -0.625 174.066 174.900 -0.347 0.000 1.129 114 G CA -0.400 44.417 45.100 -0.472 0.000 0.899 114 G HN 0.488 nan 8.290 nan 0.000 0.448 115 V N 0.227 119.924 119.914 -0.361 0.000 2.914 115 V HA 0.685 5.420 4.120 1.025 0.000 0.314 115 V C -0.679 175.340 176.094 -0.125 0.000 1.084 115 V CA -1.354 60.867 62.300 -0.132 0.000 0.963 115 V CB 2.088 33.931 31.823 0.033 0.000 1.025 115 V HN 0.606 nan 8.190 nan 0.000 0.432 116 D N 2.791 123.182 120.400 -0.015 0.000 2.343 116 D HA 0.576 5.831 4.640 1.025 0.000 0.255 116 D C 1.125 177.459 176.300 0.057 0.000 1.187 116 D CA 0.584 54.581 54.000 -0.004 0.000 0.875 116 D CB 1.883 42.692 40.800 0.016 0.000 1.136 116 D HN 0.918 nan 8.370 nan 0.000 0.469 117 A N 4.033 126.875 122.820 0.036 0.000 1.908 117 A HA -0.211 4.724 4.320 1.025 0.000 0.218 117 A C 1.742 179.376 177.584 0.084 0.000 1.181 117 A CA 1.550 53.632 52.037 0.075 0.000 0.627 117 A CB -0.348 18.686 19.000 0.057 0.000 0.818 117 A HN 0.685 nan 8.150 nan 0.000 0.445 118 D N -0.482 119.954 120.400 0.060 0.000 2.123 118 D HA -0.079 5.176 4.640 1.025 0.000 0.200 118 D C 2.437 178.768 176.300 0.052 0.000 0.976 118 D CA 1.830 55.860 54.000 0.051 0.000 0.831 118 D CB -0.238 40.585 40.800 0.038 0.000 0.974 118 D HN 0.592 nan 8.370 nan 0.000 0.469 119 S N -1.360 114.376 115.700 0.060 0.000 2.486 119 S HA 0.263 5.348 4.470 1.025 0.000 0.220 119 S C 1.870 176.520 174.600 0.082 0.000 1.011 119 S CA 0.838 59.072 58.200 0.058 0.000 0.921 119 S CB 0.652 63.883 63.200 0.052 0.000 0.785 119 S HN 0.285 nan 8.310 nan 0.000 0.517 120 G N 1.387 110.271 108.800 0.141 0.000 2.179 120 G HA2 -0.217 4.358 3.960 1.025 0.000 0.260 120 G HA3 -0.217 4.358 3.960 1.025 0.000 0.260 120 G C -0.479 174.621 174.900 0.333 0.000 0.977 120 G CA 0.186 45.440 45.100 0.256 0.000 0.641 120 G HN 0.569 nan 8.290 nan 0.000 0.533 121 D N 0.418 120.939 120.400 0.201 0.000 2.414 121 D HA 0.387 5.642 4.640 1.025 0.000 0.242 121 D C 0.969 177.392 176.300 0.204 0.000 1.129 121 D CA -0.108 54.005 54.000 0.187 0.000 0.885 121 D CB 1.447 42.309 40.800 0.103 0.000 1.198 121 D HN 0.177 nan 8.370 nan 0.000 0.437 122 V N 2.839 122.895 119.914 0.237 0.000 2.572 122 V HA -0.004 4.731 4.120 1.025 0.000 0.291 122 V C 1.379 177.515 176.094 0.070 0.000 1.039 122 V CA -0.091 62.326 62.300 0.194 0.000 1.055 122 V CB 1.338 33.333 31.823 0.286 0.000 0.969 122 V HN 0.397 nan 8.190 nan 0.000 0.482 123 V N 3.087 122.992 119.914 -0.015 0.000 2.627 123 V HA 0.165 4.899 4.120 1.025 0.000 0.239 123 V C 0.840 176.904 176.094 -0.050 0.000 1.077 123 V CA 1.345 63.604 62.300 -0.069 0.000 1.103 123 V CB 0.809 32.529 31.823 -0.173 0.000 0.802 123 V HN 0.887 nan 8.190 nan 0.000 0.482 124 T N -0.615 113.911 114.554 -0.047 0.000 2.956 124 T HA 0.394 5.358 4.350 1.025 0.000 0.312 124 T C 0.361 175.059 174.700 -0.002 0.000 1.151 124 T CA 0.343 62.453 62.100 0.017 0.000 1.024 124 T CB 1.814 70.747 68.868 0.108 0.000 1.140 124 T HN 0.370 nan 8.240 nan 0.000 0.473 125 T N 1.338 115.889 114.554 -0.005 0.000 3.044 125 T HA 0.326 5.291 4.350 1.025 0.000 0.260 125 T C 0.991 175.664 174.700 -0.045 0.000 1.019 125 T CA -0.317 61.754 62.100 -0.049 0.000 0.921 125 T CB 0.034 68.885 68.868 -0.029 0.000 1.053 125 T HN 0.551 nan 8.240 nan 0.000 0.533 126 R N 0.313 120.795 120.500 -0.031 0.000 2.596 126 R HA 0.597 5.552 4.340 1.025 0.000 0.369 126 R C 2.020 178.219 176.300 -0.168 0.000 1.042 126 R CA 0.308 56.355 56.100 -0.089 0.000 1.120 126 R CB 0.179 30.435 30.300 -0.073 0.000 1.353 126 R HN 0.320 nan 8.270 nan 0.000 0.564 127 A N 1.389 124.136 122.820 -0.122 0.000 2.019 127 A HA -0.162 4.773 4.320 1.025 0.000 0.219 127 A C 2.014 179.336 177.584 -0.438 0.000 1.164 127 A CA 1.126 52.988 52.037 -0.291 0.000 0.644 127 A CB -0.319 18.655 19.000 -0.044 0.000 0.805 127 A HN 0.151 nan 8.150 nan 0.000 0.449 128 R N 0.136 120.428 120.500 -0.345 0.000 2.120 128 R HA -0.082 4.873 4.340 1.025 0.000 0.234 128 R C 2.026 178.035 176.300 -0.485 0.000 1.123 128 R CA 1.679 57.443 56.100 -0.561 0.000 0.975 128 R CB -0.545 29.359 30.300 -0.661 0.000 0.866 128 R HN 0.433 nan 8.270 nan 0.000 0.446 129 A N -0.003 122.595 122.820 -0.370 0.000 1.903 129 A HA -0.073 4.862 4.320 1.025 0.000 0.213 129 A C 2.160 179.539 177.584 -0.341 0.000 1.185 129 A CA 1.592 53.453 52.037 -0.293 0.000 0.628 129 A CB -0.610 18.261 19.000 -0.216 0.000 0.830 129 A HN 0.582 nan 8.150 nan 0.000 0.446 130 T N -1.841 112.404 114.554 -0.514 0.000 2.942 130 T HA 0.012 4.977 4.350 1.025 0.000 0.265 130 T C 1.877 176.009 174.700 -0.948 0.000 1.062 130 T CA 1.086 62.756 62.100 -0.716 0.000 1.139 130 T CB -0.477 67.823 68.868 -0.947 0.000 0.883 130 T HN 0.241 nan 8.240 nan 0.000 0.468 131 L N 2.255 122.820 121.223 -1.095 0.000 2.046 131 L HA -0.050 4.905 4.340 1.025 0.000 0.208 131 L C 2.700 179.358 176.870 -0.353 0.000 1.077 131 L CA 1.679 55.960 54.840 -0.932 0.000 0.747 131 L CB -0.440 41.131 42.059 -0.814 0.000 0.896 131 L HN 0.334 nan 8.230 nan 0.000 0.432 132 V N -3.222 116.578 119.914 -0.190 0.000 2.759 132 V HA -0.184 4.551 4.120 1.025 0.000 0.256 132 V C 2.010 178.075 176.094 -0.049 0.000 1.080 132 V CA 1.654 63.924 62.300 -0.050 0.000 1.101 132 V CB -0.874 30.967 31.823 0.030 0.000 0.698 132 V HN 0.446 nan 8.190 nan 0.000 0.477 133 K N 0.223 120.563 120.400 -0.100 0.000 2.367 133 K HA 0.152 5.087 4.320 1.025 0.000 0.194 133 K C 0.284 176.894 176.600 0.017 0.000 1.027 133 K CA 0.677 56.938 56.287 -0.042 0.000 1.075 133 K CB 0.263 32.724 32.500 -0.064 0.000 0.845 133 K HN 0.499 nan 8.250 nan 0.000 0.529 134 D N 0.626 121.044 120.400 0.030 0.000 2.772 134 D HA 0.104 5.359 4.640 1.025 0.000 0.326 134 D C -1.939 174.544 176.300 0.306 0.000 1.207 134 D CA -2.020 52.097 54.000 0.196 0.000 0.777 134 D CB 0.965 41.974 40.800 0.350 0.000 1.169 134 D HN -0.144 nan 8.370 nan 0.000 0.506 135 P HA -0.088 nan 4.420 nan 0.000 0.222 135 P C 0.655 178.318 177.300 0.605 0.000 1.147 135 P CA 0.798 64.142 63.100 0.406 0.000 0.790 135 P CB 0.557 32.407 31.700 0.251 0.000 0.780 136 E N -0.849 119.616 120.200 0.443 0.000 2.474 136 E HA 0.177 5.142 4.350 1.025 0.000 0.195 136 E C 1.320 178.008 176.600 0.146 0.000 1.039 136 E CA 0.209 56.845 56.400 0.393 0.000 0.881 136 E CB -0.685 29.165 29.700 0.249 0.000 0.970 136 E HN 0.240 nan 8.360 nan 0.000 0.486 137 G N 2.178 111.226 108.800 0.414 0.000 2.249 137 G HA2 -0.359 4.216 3.960 1.025 0.000 0.273 137 G HA3 -0.359 4.216 3.960 1.025 0.000 0.273 137 G C 0.752 175.676 174.900 0.040 0.000 1.036 137 G CA 0.748 46.026 45.100 0.296 0.000 0.824 137 G HN 0.364 nan 8.290 nan 0.000 0.504 138 E N -1.094 119.174 120.200 0.113 0.000 2.204 138 E HA -0.104 4.860 4.350 1.025 0.000 0.194 138 E C 1.909 178.537 176.600 0.047 0.000 0.989 138 E CA 1.014 57.447 56.400 0.056 0.000 0.824 138 E CB 0.025 29.775 29.700 0.084 0.000 0.756 138 E HN 0.530 nan 8.360 nan 0.000 0.477 139 Q N -0.535 119.322 119.800 0.095 0.000 2.194 139 Q HA 0.113 5.067 4.340 1.025 0.000 0.214 139 Q C -0.150 175.625 176.000 -0.376 0.000 0.838 139 Q CA -0.298 55.514 55.803 0.014 0.000 0.972 139 Q CB 0.017 28.879 28.738 0.207 0.000 1.131 139 Q HN 0.176 nan 8.270 nan 0.000 0.498 140 F N 4.759 124.236 119.950 -0.788 0.000 2.629 140 F HA 0.031 5.168 4.527 1.018 0.000 0.369 140 F C -1.338 174.080 175.800 -0.636 0.000 1.125 140 F CA -0.878 56.359 58.000 -1.273 0.000 1.330 140 F CB 0.904 39.401 39.000 -0.839 0.000 1.071 140 F HN -0.059 nan 8.300 nan 0.000 0.595 141 P HA 0.041 nan 4.420 nan 0.000 0.249 141 P C -1.047 175.845 177.300 -0.680 0.000 1.583 141 P CA 0.092 62.169 63.100 -1.706 0.000 0.988 141 P CB -0.191 30.671 31.700 -1.398 0.000 1.530 142 W N -0.296 120.878 121.300 -0.210 0.000 5.158 142 W HA -0.199 5.071 4.660 1.016 0.000 0.393 142 W C -0.332 176.121 176.519 -0.110 0.000 1.508 142 W CA -0.125 57.150 57.345 -0.118 0.000 0.901 142 W CB -2.703 26.696 29.460 -0.102 0.000 2.676 142 W HN 0.205 nan 8.180 nan 0.000 1.392 143 K N 1.050 121.448 120.400 -0.002 0.000 2.489 143 K HA 0.040 4.975 4.320 1.025 0.000 0.278 143 K C 0.700 177.314 176.600 0.024 0.000 1.000 143 K CA -0.089 56.187 56.287 -0.019 0.000 1.012 143 K CB 0.526 32.997 32.500 -0.048 0.000 0.903 143 K HN -0.146 nan 8.250 nan 0.000 0.485 144 D N 1.195 121.608 120.400 0.021 0.000 2.400 144 D HA 0.049 5.303 4.640 1.025 0.000 0.238 144 D C 0.069 176.381 176.300 0.020 0.000 1.157 144 D CA 0.136 54.151 54.000 0.025 0.000 0.889 144 D CB 0.561 41.378 40.800 0.029 0.000 1.199 144 D HN 0.542 nan 8.370 nan 0.000 0.436 145 A N 1.376 124.208 122.820 0.020 0.000 2.498 145 A HA 0.592 5.527 4.320 1.025 0.000 0.239 145 A C -1.086 176.508 177.584 0.017 0.000 1.068 145 A CA 0.374 52.421 52.037 0.016 0.000 0.766 145 A CB -0.641 18.368 19.000 0.015 0.000 1.003 145 A HN 0.769 nan 8.150 nan 0.000 0.497 146 P HA 0.000 nan 4.420 nan 0.000 0.216 146 P CA 0.000 nan 63.100 nan 0.000 0.800 146 P CB 0.000 nan 31.700 nan 0.000 0.726