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 2b7h_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTAEEKSLV SGLWAKVNVD EVGGEALGRL LIVYPWTQRF FDSFGDLSTP DATA SEQUENCE DSVMSNAKVK AHGKKVLNSF SDGLKNLDNL KGTFAKLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV CVLAHHFGKE FTPQVQAAYQ KVVAGVANAL AHKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.306 175.328 -0.037 0.000 0.993 2 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 2 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 3 L N 1.883 123.119 121.223 0.021 0.000 2.371 3 L HA 0.482 4.824 4.340 0.005 0.000 0.272 3 L C 1.068 177.940 176.870 0.002 0.000 1.124 3 L CA 0.127 54.971 54.840 0.006 0.000 0.816 3 L CB 1.307 43.326 42.059 -0.066 0.000 1.129 3 L HN 0.669 nan 8.230 nan 0.000 0.448 4 T N -0.408 114.145 114.554 -0.003 0.000 2.828 4 T HA 0.398 4.751 4.350 0.005 0.000 0.290 4 T C 1.328 176.012 174.700 -0.026 0.000 1.019 4 T CA -0.202 61.891 62.100 -0.011 0.000 1.031 4 T CB 1.048 69.908 68.868 -0.012 0.000 1.001 4 T HN 0.650 nan 8.240 nan 0.000 0.531 5 A N 0.964 123.770 122.820 -0.023 0.000 1.903 5 A HA -0.172 4.151 4.320 0.005 0.000 0.219 5 A C 2.271 179.837 177.584 -0.031 0.000 1.191 5 A CA 2.357 54.379 52.037 -0.026 0.000 0.638 5 A CB -1.401 17.588 19.000 -0.019 0.000 0.823 5 A HN 1.071 nan 8.150 nan 0.000 0.451 6 E N 0.283 120.467 120.200 -0.027 0.000 2.070 6 E HA -0.232 4.121 4.350 0.005 0.000 0.197 6 E C 1.846 178.421 176.600 -0.042 0.000 1.004 6 E CA 2.091 58.473 56.400 -0.029 0.000 0.805 6 E CB -0.391 29.294 29.700 -0.024 0.000 0.744 6 E HN 0.726 nan 8.360 nan 0.000 0.451 7 E N -0.108 120.063 120.200 -0.049 0.000 2.110 7 E HA -0.171 4.182 4.350 0.005 0.000 0.193 7 E C 2.032 178.569 176.600 -0.105 0.000 0.988 7 E CA 1.063 57.418 56.400 -0.075 0.000 0.804 7 E CB -0.015 29.645 29.700 -0.067 0.000 0.745 7 E HN 0.206 nan 8.360 nan 0.000 0.458 8 K N 0.604 120.953 120.400 -0.086 0.000 2.026 8 K HA -0.127 4.196 4.320 0.005 0.000 0.208 8 K C 2.428 178.979 176.600 -0.081 0.000 1.048 8 K CA 1.658 57.887 56.287 -0.096 0.000 0.929 8 K CB -0.573 31.885 32.500 -0.069 0.000 0.713 8 K HN 0.144 nan 8.250 nan 0.000 0.439 9 S N 1.330 116.999 115.700 -0.052 0.000 2.428 9 S HA -0.011 4.462 4.470 0.005 0.000 0.230 9 S C 2.241 176.827 174.600 -0.024 0.000 1.014 9 S CA 0.390 58.573 58.200 -0.029 0.000 0.957 9 S CB -0.514 62.676 63.200 -0.017 0.000 0.784 9 S HN 0.148 nan 8.310 nan 0.000 0.499 10 L N 0.986 122.184 121.223 -0.042 0.000 1.994 10 L HA -0.081 4.262 4.340 0.005 0.000 0.208 10 L C 2.756 179.621 176.870 -0.009 0.000 1.071 10 L CA 1.348 56.170 54.840 -0.029 0.000 0.745 10 L CB -0.812 41.217 42.059 -0.049 0.000 0.892 10 L HN 0.256 nan 8.230 nan 0.000 0.431 11 V N -0.669 119.165 119.914 -0.133 0.000 2.255 11 V HA -0.297 3.826 4.120 0.005 0.000 0.247 11 V C 2.584 178.698 176.094 0.034 0.000 1.051 11 V CA 2.203 64.334 62.300 -0.282 0.000 1.018 11 V CB -0.475 31.013 31.823 -0.558 0.000 0.641 11 V HN 0.395 nan 8.190 nan 0.000 0.445 12 S N 0.403 116.107 115.700 0.007 0.000 2.356 12 S HA -0.129 4.344 4.470 0.005 0.000 0.223 12 S C 2.114 176.795 174.600 0.136 0.000 1.032 12 S CA 1.286 59.543 58.200 0.096 0.000 1.005 12 S CB -0.928 62.294 63.200 0.037 0.000 0.867 12 S HN 0.698 nan 8.310 nan 0.000 0.449 13 G N 2.187 111.030 108.800 0.072 0.000 2.599 13 G HA2 -0.241 3.722 3.960 0.005 0.000 0.219 13 G HA3 -0.241 3.722 3.960 0.005 0.000 0.219 13 G C 1.316 176.237 174.900 0.034 0.000 1.193 13 G CA 1.011 46.138 45.100 0.046 0.000 0.778 13 G HN 0.410 nan 8.290 nan 0.000 0.589 14 L N -1.178 120.067 121.223 0.036 0.000 2.072 14 L HA -0.012 4.331 4.340 0.005 0.000 0.205 14 L C 2.675 179.562 176.870 0.028 0.000 1.079 14 L CA 1.019 55.758 54.840 -0.168 0.000 0.752 14 L CB -0.466 41.465 42.059 -0.213 0.000 0.906 14 L HN 0.503 nan 8.230 nan 0.000 0.436 15 W N 1.009 122.372 121.300 0.105 0.000 2.321 15 W HA -0.282 4.380 4.660 0.004 0.000 0.306 15 W C 2.339 178.931 176.519 0.122 0.000 1.217 15 W CA 1.674 59.117 57.345 0.164 0.000 1.257 15 W CB 0.035 29.606 29.460 0.185 0.000 1.145 15 W HN 0.200 nan 8.180 nan 0.000 0.509 16 A N 0.482 123.430 122.820 0.213 0.000 2.076 16 A HA -0.225 4.098 4.320 0.005 0.000 0.220 16 A C 1.829 179.446 177.584 0.055 0.000 1.160 16 A CA 1.839 53.942 52.037 0.110 0.000 0.653 16 A CB -0.581 18.484 19.000 0.109 0.000 0.801 16 A HN 0.379 nan 8.150 nan 0.000 0.455 17 K N -0.617 119.836 120.400 0.088 0.000 2.404 17 K HA 0.225 4.548 4.320 0.005 0.000 0.194 17 K C -0.231 176.511 176.600 0.237 0.000 1.023 17 K CA -0.225 56.173 56.287 0.186 0.000 1.094 17 K CB 0.449 33.129 32.500 0.300 0.000 0.841 17 K HN 0.239 nan 8.250 nan 0.000 0.523 18 V N 3.059 123.010 119.914 0.061 0.000 2.585 18 V HA -0.064 4.059 4.120 0.005 0.000 0.296 18 V C 0.491 176.471 176.094 -0.190 0.000 1.035 18 V CA -0.345 61.870 62.300 -0.141 0.000 1.084 18 V CB 0.525 31.961 31.823 -0.644 0.000 0.953 18 V HN 0.300 nan 8.190 nan 0.000 0.483 19 N N 4.549 123.148 118.700 -0.168 0.000 2.421 19 N HA 0.015 4.758 4.740 0.005 0.000 0.260 19 N C 0.730 176.146 175.510 -0.157 0.000 1.173 19 N CA 0.242 53.218 53.050 -0.123 0.000 0.960 19 N CB 1.374 39.819 38.487 -0.070 0.000 1.273 19 N HN 0.523 nan 8.380 nan 0.000 0.497 20 V N 3.232 123.058 119.914 -0.146 0.000 2.759 20 V HA -0.124 3.999 4.120 0.005 0.000 0.256 20 V C 1.347 177.401 176.094 -0.067 0.000 1.080 20 V CA 1.471 63.693 62.300 -0.131 0.000 1.101 20 V CB -0.132 31.636 31.823 -0.092 0.000 0.698 20 V HN 0.588 nan 8.190 nan 0.000 0.477 21 D N -0.829 119.540 120.400 -0.051 0.000 2.323 21 D HA -0.037 4.606 4.640 0.005 0.000 0.209 21 D C 1.852 178.137 176.300 -0.024 0.000 0.973 21 D CA 0.672 54.657 54.000 -0.025 0.000 0.874 21 D CB 0.426 41.215 40.800 -0.018 0.000 0.930 21 D HN 0.518 nan 8.370 nan 0.000 0.521 22 E N -0.060 120.115 120.200 -0.041 0.000 2.306 22 E HA 0.036 4.389 4.350 0.005 0.000 0.201 22 E C 2.375 178.941 176.600 -0.057 0.000 0.874 22 E CA 0.092 56.477 56.400 -0.024 0.000 0.972 22 E CB -0.013 29.695 29.700 0.013 0.000 0.957 22 E HN 0.014 nan 8.360 nan 0.000 0.492 23 V N 1.685 121.512 119.914 -0.146 0.000 2.343 23 V HA -0.181 3.942 4.120 0.005 0.000 0.247 23 V C 2.365 178.367 176.094 -0.154 0.000 1.051 23 V CA 2.259 64.400 62.300 -0.265 0.000 1.036 23 V CB -0.998 30.559 31.823 -0.445 0.000 0.654 23 V HN 0.339 nan 8.190 nan 0.000 0.451 24 G N -0.027 108.726 108.800 -0.078 0.000 2.421 24 G HA2 -0.179 3.784 3.960 0.005 0.000 0.216 24 G HA3 -0.179 3.784 3.960 0.005 0.000 0.216 24 G C 1.642 176.551 174.900 0.016 0.000 1.171 24 G CA 0.936 46.037 45.100 0.001 0.000 0.775 24 G HN 0.587 nan 8.290 nan 0.000 0.543 25 G N 0.428 109.237 108.800 0.015 0.000 2.422 25 G HA2 -0.120 3.843 3.960 0.005 0.000 0.218 25 G HA3 -0.120 3.843 3.960 0.005 0.000 0.218 25 G C 1.635 176.538 174.900 0.005 0.000 1.146 25 G CA 1.092 46.210 45.100 0.030 0.000 0.769 25 G HN 0.533 nan 8.290 nan 0.000 0.547 26 E N 0.439 120.630 120.200 -0.015 0.000 2.072 26 E HA 0.007 4.360 4.350 0.005 0.000 0.191 26 E C 2.952 179.530 176.600 -0.037 0.000 0.985 26 E CA 0.690 57.080 56.400 -0.017 0.000 0.801 26 E CB -0.148 29.557 29.700 0.008 0.000 0.750 26 E HN 0.407 nan 8.360 nan 0.000 0.452 27 A N 1.308 124.099 122.820 -0.049 0.000 1.873 27 A HA -0.159 4.164 4.320 0.005 0.000 0.215 27 A C 2.166 179.746 177.584 -0.005 0.000 1.186 27 A CA 0.999 53.013 52.037 -0.039 0.000 0.616 27 A CB -0.513 18.456 19.000 -0.053 0.000 0.823 27 A HN 0.210 nan 8.150 nan 0.000 0.442 28 L N 0.151 121.378 121.223 0.008 0.000 2.027 28 L HA 0.017 4.360 4.340 0.005 0.000 0.206 28 L C 2.412 179.234 176.870 -0.080 0.000 1.074 28 L CA 2.321 57.155 54.840 -0.011 0.000 0.745 28 L CB -1.179 40.895 42.059 0.025 0.000 0.898 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.695 108.069 108.800 -0.061 0.000 2.446 29 G HA2 -0.298 3.665 3.960 0.005 0.000 0.217 29 G HA3 -0.298 3.665 3.960 0.005 0.000 0.217 29 G C 1.773 176.621 174.900 -0.086 0.000 1.168 29 G CA 0.932 45.987 45.100 -0.075 0.000 0.771 29 G HN 0.401 nan 8.290 nan 0.000 0.551 30 R N -0.549 119.908 120.500 -0.072 0.000 2.081 30 R HA 0.023 4.366 4.340 0.005 0.000 0.235 30 R C 2.531 178.778 176.300 -0.087 0.000 1.131 30 R CA 1.077 57.123 56.100 -0.090 0.000 0.960 30 R CB -0.543 29.707 30.300 -0.083 0.000 0.856 30 R HN 0.377 nan 8.270 nan 0.000 0.436 31 L N 1.202 122.415 121.223 -0.017 0.000 1.990 31 L HA -0.201 4.142 4.340 0.005 0.000 0.213 31 L C 1.971 178.814 176.870 -0.045 0.000 1.072 31 L CA 1.750 56.634 54.840 0.073 0.000 0.755 31 L CB -0.338 41.769 42.059 0.080 0.000 0.889 31 L HN 0.146 nan 8.230 nan 0.000 0.432 32 L N -1.071 120.081 121.223 -0.117 0.000 2.131 32 L HA -0.221 4.122 4.340 0.005 0.000 0.210 32 L C 2.388 179.164 176.870 -0.155 0.000 1.092 32 L CA 1.303 56.050 54.840 -0.154 0.000 0.759 32 L CB -0.388 41.553 42.059 -0.197 0.000 0.903 32 L HN 0.342 nan 8.230 nan 0.000 0.435 33 I N -1.578 118.897 120.570 -0.158 0.000 2.400 33 I HA -0.161 4.012 4.170 0.005 0.000 0.248 33 I C 2.188 178.160 176.117 -0.242 0.000 1.109 33 I CA 0.578 61.781 61.300 -0.163 0.000 1.425 33 I CB 0.039 37.958 38.000 -0.135 0.000 1.094 33 I HN -0.062 nan 8.210 nan 0.000 0.425 34 V N -0.525 119.169 119.914 -0.367 0.000 2.649 34 V HA -0.141 3.982 4.120 0.005 0.000 0.248 34 V C 0.029 175.594 176.094 -0.881 0.000 1.054 34 V CA 1.124 63.044 62.300 -0.632 0.000 1.073 34 V CB -0.518 30.804 31.823 -0.835 0.000 0.699 34 V HN 0.310 nan 8.190 nan 0.000 0.463 35 Y N -0.757 119.309 120.300 -0.390 0.000 2.748 35 Y HA 0.409 4.961 4.550 0.004 0.000 0.359 35 Y C -2.039 173.300 175.900 -0.935 0.000 1.030 35 Y CA -2.847 54.701 58.100 -0.920 0.000 1.169 35 Y CB 0.513 38.255 38.460 -1.197 0.000 1.127 35 Y HN 0.157 nan 8.280 nan 0.000 0.644 36 P HA -0.162 nan 4.420 nan 0.000 0.222 36 P C 1.262 178.543 177.300 -0.032 0.000 1.147 36 P CA 1.437 64.458 63.100 -0.132 0.000 0.790 36 P CB -0.056 31.642 31.700 -0.004 0.000 0.780 37 W N 0.162 121.532 121.300 0.117 0.000 2.421 37 W HA -0.130 4.532 4.660 0.003 0.000 0.270 37 W C 1.506 178.109 176.519 0.140 0.000 1.233 37 W CA 1.542 58.941 57.345 0.090 0.000 1.226 37 W CB -2.513 26.997 29.460 0.083 0.000 1.121 37 W HN -0.066 nan 8.180 nan 0.000 0.579 38 T N -1.427 112.976 114.554 -0.253 0.000 3.007 38 T HA -0.179 4.174 4.350 0.005 0.000 0.270 38 T C 1.495 176.415 174.700 0.367 0.000 1.107 38 T CA 1.484 63.683 62.100 0.164 0.000 1.118 38 T CB -0.607 68.279 68.868 0.031 0.000 0.889 38 T HN 0.489 nan 8.240 nan 0.000 0.506 39 Q N 0.518 120.417 119.800 0.164 0.000 2.364 39 Q HA 0.001 4.344 4.340 0.005 0.000 0.209 39 Q C 2.399 178.493 176.000 0.155 0.000 0.977 39 Q CA 0.727 56.649 55.803 0.198 0.000 0.885 39 Q CB -0.282 28.499 28.738 0.071 0.000 0.941 39 Q HN 0.587 nan 8.270 nan 0.000 0.464 40 R N 0.402 120.897 120.500 -0.008 0.000 2.152 40 R HA -0.135 4.208 4.340 0.005 0.000 0.232 40 R C 0.986 177.048 176.300 -0.397 0.000 1.117 40 R CA 1.128 57.078 56.100 -0.250 0.000 0.981 40 R CB -0.003 30.041 30.300 -0.428 0.000 0.870 40 R HN 0.199 nan 8.270 nan 0.000 0.451 41 F N -0.969 118.916 119.950 -0.109 0.000 2.811 41 F HA 0.110 4.640 4.527 0.005 0.000 0.301 41 F C 0.324 175.640 175.800 -0.806 0.000 1.151 41 F CA 0.355 58.069 58.000 -0.478 0.000 1.412 41 F CB 0.353 38.944 39.000 -0.682 0.000 1.113 41 F HN -0.074 nan 8.300 nan 0.000 0.579 42 F N -0.862 119.014 119.950 -0.123 0.000 2.841 42 F HA 0.248 4.777 4.527 0.004 0.000 0.358 42 F C 0.970 176.729 175.800 -0.068 0.000 1.261 42 F CA -0.740 57.039 58.000 -0.368 0.000 1.233 42 F CB -0.273 38.322 39.000 -0.674 0.000 1.008 42 F HN -0.195 nan 8.300 nan 0.000 0.507 43 D N 0.020 120.478 120.400 0.098 0.000 2.218 43 D HA -0.144 4.499 4.640 0.005 0.000 0.204 43 D C 2.259 178.674 176.300 0.193 0.000 0.976 43 D CA 1.582 55.654 54.000 0.121 0.000 0.853 43 D CB -0.038 40.794 40.800 0.054 0.000 0.939 43 D HN 0.295 nan 8.370 nan 0.000 0.481 44 S N -0.664 115.200 115.700 0.273 0.000 2.607 44 S HA -0.039 4.434 4.470 0.005 0.000 0.224 44 S C 1.305 176.122 174.600 0.362 0.000 0.969 44 S CA -0.022 58.349 58.200 0.285 0.000 0.927 44 S CB -0.422 62.928 63.200 0.251 0.000 0.772 44 S HN 0.021 nan 8.310 nan 0.000 0.533 45 F N 2.365 122.378 119.950 0.105 0.000 2.765 45 F HA 0.430 4.960 4.527 0.005 0.000 0.302 45 F C 1.868 177.708 175.800 0.068 0.000 1.111 45 F CA -0.352 57.710 58.000 0.105 0.000 1.359 45 F CB -0.307 38.787 39.000 0.157 0.000 1.097 45 F HN 0.469 nan 8.300 nan 0.000 0.577 46 G N 0.113 109.040 108.800 0.210 0.000 2.553 46 G HA2 -0.285 3.678 3.960 0.005 0.000 0.242 46 G HA3 -0.285 3.678 3.960 0.005 0.000 0.242 46 G C -0.553 174.418 174.900 0.118 0.000 1.277 46 G CA -0.329 44.844 45.100 0.120 0.000 0.910 46 G HN 0.143 nan 8.290 nan 0.000 0.576 47 D N 0.946 121.393 120.400 0.079 0.000 2.412 47 D HA 0.347 4.990 4.640 0.005 0.000 0.257 47 D C 1.264 177.603 176.300 0.066 0.000 1.217 47 D CA 0.292 54.329 54.000 0.061 0.000 0.897 47 D CB 0.188 41.012 40.800 0.039 0.000 1.132 47 D HN 0.444 nan 8.370 nan 0.000 0.493 48 L N 2.713 123.971 121.223 0.058 0.000 3.122 48 L HA 0.057 4.400 4.340 0.005 0.000 0.274 48 L C 1.830 178.709 176.870 0.015 0.000 1.222 48 L CA -0.143 54.719 54.840 0.036 0.000 1.028 48 L CB 0.266 42.349 42.059 0.040 0.000 1.386 48 L HN 0.298 nan 8.230 nan 0.000 0.578 49 S N -1.458 114.253 115.700 0.017 0.000 2.489 49 S HA -0.000 4.473 4.470 0.005 0.000 0.228 49 S C 0.972 175.572 174.600 0.000 0.000 0.995 49 S CA 0.548 58.755 58.200 0.011 0.000 0.934 49 S CB -0.428 62.781 63.200 0.014 0.000 0.771 49 S HN 0.470 nan 8.310 nan 0.000 0.522 50 T N -3.316 111.235 114.554 -0.004 0.000 2.896 50 T HA 0.575 4.928 4.350 0.005 0.000 0.297 50 T C -2.793 171.895 174.700 -0.021 0.000 1.108 50 T CA -1.844 60.248 62.100 -0.013 0.000 1.004 50 T CB 1.570 70.432 68.868 -0.010 0.000 1.159 50 T HN -0.261 nan 8.240 nan 0.000 0.499 51 P HA -0.091 nan 4.420 nan 0.000 0.216 51 P C 0.824 178.106 177.300 -0.030 0.000 1.153 51 P CA 1.231 64.308 63.100 -0.040 0.000 0.858 51 P CB -0.009 31.663 31.700 -0.046 0.000 0.789 52 D N -1.218 119.169 120.400 -0.022 0.000 2.144 52 D HA -0.114 4.529 4.640 0.005 0.000 0.200 52 D C 2.109 178.403 176.300 -0.009 0.000 0.978 52 D CA 1.672 55.663 54.000 -0.016 0.000 0.833 52 D CB -0.697 40.095 40.800 -0.013 0.000 0.961 52 D HN 0.227 nan 8.370 nan 0.000 0.470 53 S N -0.214 115.484 115.700 -0.004 0.000 2.387 53 S HA -0.086 4.386 4.470 0.005 0.000 0.226 53 S C 2.223 176.828 174.600 0.009 0.000 1.026 53 S CA 0.601 58.804 58.200 0.006 0.000 0.972 53 S CB -0.638 62.569 63.200 0.012 0.000 0.814 53 S HN 0.076 nan 8.310 nan 0.000 0.477 54 V N 2.175 122.088 119.914 -0.003 0.000 2.287 54 V HA -0.137 3.985 4.120 0.005 0.000 0.248 54 V C 2.577 178.667 176.094 -0.005 0.000 1.053 54 V CA 1.908 64.203 62.300 -0.009 0.000 1.027 54 V CB -0.709 31.091 31.823 -0.039 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 M N 0.495 120.087 119.600 -0.013 0.000 2.562 55 M HA 0.015 4.498 4.480 0.005 0.000 0.257 55 M C 1.960 178.260 176.300 -0.001 0.000 1.099 55 M CA 1.385 56.679 55.300 -0.011 0.000 1.099 55 M CB -1.125 31.462 32.600 -0.020 0.000 1.427 55 M HN 0.614 nan 8.290 nan 0.000 0.489 56 S N -1.182 114.519 115.700 0.003 0.000 2.554 56 S HA 0.119 4.592 4.470 0.005 0.000 0.226 56 S C 0.534 175.142 174.600 0.014 0.000 0.980 56 S CA -0.612 57.592 58.200 0.006 0.000 0.939 56 S CB -0.264 62.937 63.200 0.002 0.000 0.832 56 S HN 0.368 nan 8.310 nan 0.000 0.486 57 N N 2.109 120.824 118.700 0.025 0.000 2.405 57 N HA 0.292 5.035 4.740 0.005 0.000 0.260 57 N C 1.209 176.740 175.510 0.034 0.000 1.152 57 N CA 0.550 53.624 53.050 0.041 0.000 0.948 57 N CB 1.300 39.834 38.487 0.078 0.000 1.111 57 N HN 0.320 nan 8.380 nan 0.000 0.485 58 A N 4.925 127.751 122.820 0.011 0.000 1.940 58 A HA -0.179 4.144 4.320 0.005 0.000 0.219 58 A C 2.102 179.676 177.584 -0.017 0.000 1.176 58 A CA 1.415 53.450 52.037 -0.004 0.000 0.631 58 A CB -0.252 18.738 19.000 -0.016 0.000 0.814 58 A HN 0.787 nan 8.150 nan 0.000 0.446 59 K N -0.581 119.778 120.400 -0.067 0.000 2.116 59 K HA 0.009 4.332 4.320 0.005 0.000 0.203 59 K C 1.778 178.385 176.600 0.013 0.000 1.052 59 K CA 1.020 57.183 56.287 -0.207 0.000 0.952 59 K CB -0.145 31.962 32.500 -0.655 0.000 0.729 59 K HN 0.240 nan 8.250 nan 0.000 0.446 60 V N 1.804 121.847 119.914 0.215 0.000 2.392 60 V HA -0.276 3.847 4.120 0.005 0.000 0.249 60 V C 2.342 178.551 176.094 0.191 0.000 1.059 60 V CA 1.820 64.300 62.300 0.301 0.000 1.051 60 V CB -0.372 31.544 31.823 0.155 0.000 0.658 60 V HN 0.367 nan 8.190 nan 0.000 0.455 61 K N -0.169 120.295 120.400 0.107 0.000 2.025 61 K HA -0.124 4.199 4.320 0.005 0.000 0.207 61 K C 2.218 178.868 176.600 0.083 0.000 1.049 61 K CA 1.438 57.768 56.287 0.072 0.000 0.933 61 K CB -0.269 32.254 32.500 0.037 0.000 0.714 61 K HN 0.434 nan 8.250 nan 0.000 0.438 62 A N 0.100 122.969 122.820 0.081 0.000 1.898 62 A HA -0.192 4.131 4.320 0.005 0.000 0.216 62 A C 1.918 179.586 177.584 0.139 0.000 1.181 62 A CA 1.803 53.887 52.037 0.077 0.000 0.620 62 A CB -0.754 18.268 19.000 0.037 0.000 0.819 62 A HN 0.564 nan 8.150 nan 0.000 0.442 63 H N -0.568 118.587 119.070 0.141 0.000 2.395 63 H HA 0.073 4.632 4.556 0.005 0.000 0.299 63 H C 2.085 177.549 175.328 0.227 0.000 1.070 63 H CA 1.615 57.810 56.048 0.245 0.000 1.356 63 H CB -0.483 29.576 29.762 0.496 0.000 1.401 63 H HN 0.320 nan 8.280 nan 0.000 0.524 64 G N 0.508 109.407 108.800 0.165 0.000 2.462 64 G HA2 -0.322 3.641 3.960 0.005 0.000 0.220 64 G HA3 -0.322 3.641 3.960 0.005 0.000 0.220 64 G C 1.685 176.611 174.900 0.043 0.000 1.121 64 G CA 0.832 45.981 45.100 0.081 0.000 0.758 64 G HN 0.443 nan 8.290 nan 0.000 0.559 65 K N 0.329 120.755 120.400 0.043 0.000 2.103 65 K HA 0.013 4.336 4.320 0.005 0.000 0.204 65 K C 2.440 179.070 176.600 0.050 0.000 1.052 65 K CA 0.899 57.212 56.287 0.044 0.000 0.945 65 K CB -0.099 32.425 32.500 0.039 0.000 0.722 65 K HN 0.208 nan 8.250 nan 0.000 0.443 66 K N 0.146 120.549 120.400 0.005 0.000 2.057 66 K HA -0.090 4.233 4.320 0.005 0.000 0.206 66 K C 1.960 178.568 176.600 0.014 0.000 1.050 66 K CA 1.296 57.581 56.287 -0.003 0.000 0.935 66 K CB -0.025 32.460 32.500 -0.025 0.000 0.715 66 K HN -0.047 nan 8.250 nan 0.000 0.439 67 V N 1.627 121.515 119.914 -0.043 0.000 2.332 67 V HA -0.250 3.873 4.120 0.005 0.000 0.248 67 V C 2.196 178.496 176.094 0.343 0.000 1.055 67 V CA 1.490 63.856 62.300 0.109 0.000 1.038 67 V CB -0.387 31.512 31.823 0.126 0.000 0.651 67 V HN 0.232 nan 8.190 nan 0.000 0.450 68 L N 0.763 122.169 121.223 0.305 0.000 2.017 68 L HA -0.151 4.192 4.340 0.005 0.000 0.208 68 L C 2.326 179.471 176.870 0.458 0.000 1.073 68 L CA 1.957 57.048 54.840 0.419 0.000 0.745 68 L CB -0.849 41.336 42.059 0.209 0.000 0.894 68 L HN 0.346 nan 8.230 nan 0.000 0.432 69 N N -1.075 117.790 118.700 0.274 0.000 2.149 69 N HA -0.207 4.536 4.740 0.005 0.000 0.188 69 N C 2.048 177.679 175.510 0.202 0.000 1.019 69 N CA 1.516 54.703 53.050 0.229 0.000 0.857 69 N CB -0.658 37.905 38.487 0.127 0.000 0.997 69 N HN 0.345 nan 8.380 nan 0.000 0.426 70 S N -0.133 115.670 115.700 0.171 0.000 2.368 70 S HA -0.027 4.446 4.470 0.005 0.000 0.225 70 S C 1.750 176.453 174.600 0.172 0.000 1.030 70 S CA 0.711 58.968 58.200 0.095 0.000 0.999 70 S CB -0.305 62.953 63.200 0.098 0.000 0.844 70 S HN 0.216 nan 8.310 nan 0.000 0.459 71 F N 1.970 122.063 119.950 0.238 0.000 2.095 71 F HA -0.108 4.422 4.527 0.004 0.000 0.298 71 F C 2.849 178.638 175.800 -0.019 0.000 1.104 71 F CA 1.581 59.673 58.000 0.153 0.000 1.232 71 F CB -0.827 38.257 39.000 0.141 0.000 0.987 71 F HN 0.157 nan 8.300 nan 0.000 0.475 72 S N -0.230 115.647 115.700 0.294 0.000 2.374 72 S HA -0.242 4.230 4.470 0.005 0.000 0.227 72 S C 1.670 176.287 174.600 0.028 0.000 1.037 72 S CA 1.564 59.856 58.200 0.155 0.000 1.024 72 S CB -0.500 62.970 63.200 0.450 0.000 0.861 72 S HN 0.355 nan 8.310 nan 0.000 0.456 73 D N 1.243 121.661 120.400 0.031 0.000 2.116 73 D HA -0.088 4.555 4.640 0.005 0.000 0.193 73 D C 2.192 178.420 176.300 -0.120 0.000 0.998 73 D CA 1.455 55.402 54.000 -0.089 0.000 0.836 73 D CB -0.890 39.782 40.800 -0.212 0.000 0.951 73 D HN 0.467 nan 8.370 nan 0.000 0.449 74 G N 0.429 109.210 108.800 -0.031 0.000 2.418 74 G HA2 -0.201 3.762 3.960 0.005 0.000 0.217 74 G HA3 -0.201 3.762 3.960 0.005 0.000 0.217 74 G C 1.799 176.689 174.900 -0.017 0.000 1.158 74 G CA 0.259 45.428 45.100 0.116 0.000 0.771 74 G HN 0.281 nan 8.290 nan 0.000 0.545 75 L N -0.276 120.878 121.223 -0.114 0.000 2.275 75 L HA 0.020 4.363 4.340 0.005 0.000 0.215 75 L C 2.588 179.378 176.870 -0.134 0.000 1.119 75 L CA 0.908 55.626 54.840 -0.203 0.000 0.790 75 L CB -0.070 41.729 42.059 -0.432 0.000 0.919 75 L HN 0.203 nan 8.230 nan 0.000 0.443 76 K N -0.232 120.111 120.400 -0.095 0.000 2.426 76 K HA 0.058 4.381 4.320 0.005 0.000 0.193 76 K C 0.123 176.683 176.600 -0.067 0.000 1.028 76 K CA 0.334 56.582 56.287 -0.066 0.000 1.047 76 K CB 0.163 32.637 32.500 -0.043 0.000 0.821 76 K HN 0.289 nan 8.250 nan 0.000 0.513 77 N N 0.290 118.945 118.700 -0.075 0.000 2.536 77 N HA 0.163 4.906 4.740 0.005 0.000 0.286 77 N C 0.314 175.788 175.510 -0.060 0.000 1.577 77 N CA -0.075 52.931 53.050 -0.073 0.000 0.883 77 N CB 0.562 38.991 38.487 -0.097 0.000 1.390 77 N HN -0.093 nan 8.380 nan 0.000 0.491 78 L N -0.044 121.139 121.223 -0.066 0.000 2.261 78 L HA -0.148 4.195 4.340 0.005 0.000 0.216 78 L C 0.860 177.686 176.870 -0.073 0.000 1.114 78 L CA 1.184 55.979 54.840 -0.074 0.000 0.777 78 L CB 0.008 42.010 42.059 -0.095 0.000 0.910 78 L HN 0.263 nan 8.230 nan 0.000 0.440 79 D N -0.790 119.573 120.400 -0.062 0.000 2.340 79 D HA -0.033 4.610 4.640 0.005 0.000 0.220 79 D C 0.655 176.922 176.300 -0.055 0.000 1.039 79 D CA 0.611 54.578 54.000 -0.055 0.000 0.866 79 D CB -0.026 40.748 40.800 -0.044 0.000 0.913 79 D HN 0.355 nan 8.370 nan 0.000 0.523 80 N N 0.576 119.242 118.700 -0.057 0.000 2.666 80 N HA 0.088 4.831 4.740 0.005 0.000 0.253 80 N C 0.712 176.193 175.510 -0.047 0.000 1.621 80 N CA -0.019 52.996 53.050 -0.059 0.000 0.785 80 N CB 0.390 38.840 38.487 -0.061 0.000 1.332 80 N HN -0.124 nan 8.380 nan 0.000 0.514 81 L N 0.666 121.877 121.223 -0.020 0.000 2.141 81 L HA -0.084 4.259 4.340 0.005 0.000 0.209 81 L C 2.266 179.189 176.870 0.088 0.000 1.094 81 L CA 1.059 55.951 54.840 0.086 0.000 0.763 81 L CB -0.144 41.950 42.059 0.059 0.000 0.908 81 L HN 0.321 nan 8.230 nan 0.000 0.437 82 K N 0.261 120.635 120.400 -0.043 0.000 1.991 82 K HA -0.148 4.175 4.320 0.005 0.000 0.212 82 K C 2.173 178.746 176.600 -0.046 0.000 1.049 82 K CA 1.559 57.784 56.287 -0.104 0.000 0.932 82 K CB -0.657 31.700 32.500 -0.238 0.000 0.717 82 K HN 0.370 nan 8.250 nan 0.000 0.441 83 G N 0.670 109.432 108.800 -0.062 0.000 2.421 83 G HA2 -0.253 3.710 3.960 0.005 0.000 0.216 83 G HA3 -0.253 3.710 3.960 0.005 0.000 0.216 83 G C 1.529 176.368 174.900 -0.102 0.000 1.171 83 G CA 1.423 46.483 45.100 -0.066 0.000 0.775 83 G HN 0.231 nan 8.290 nan 0.000 0.543 84 T N 0.916 115.380 114.554 -0.151 0.000 2.684 84 T HA -0.110 4.243 4.350 0.005 0.000 0.267 84 T C 1.732 176.141 174.700 -0.485 0.000 1.036 84 T CA 1.179 63.074 62.100 -0.342 0.000 1.148 84 T CB -0.302 68.297 68.868 -0.448 0.000 0.863 84 T HN 0.250 nan 8.240 nan 0.000 0.436 85 F N 0.582 120.457 119.950 -0.124 0.000 2.693 85 F HA 0.502 5.032 4.527 0.006 0.000 0.303 85 F C 2.035 177.778 175.800 -0.095 0.000 1.097 85 F CA -0.482 57.435 58.000 -0.139 0.000 1.330 85 F CB -0.453 38.423 39.000 -0.206 0.000 1.067 85 F HN 0.087 nan 8.300 nan 0.000 0.565 86 A N 0.473 123.314 122.820 0.036 0.000 1.883 86 A HA -0.182 4.141 4.320 0.005 0.000 0.217 86 A C 2.435 180.036 177.584 0.028 0.000 1.186 86 A CA 1.536 53.595 52.037 0.036 0.000 0.624 86 A CB -0.284 18.721 19.000 0.010 0.000 0.822 86 A HN 0.087 nan 8.150 nan 0.000 0.444 87 K N -0.400 120.002 120.400 0.002 0.000 2.155 87 K HA 0.064 4.387 4.320 0.005 0.000 0.203 87 K C 1.869 178.490 176.600 0.036 0.000 1.052 87 K CA 0.815 57.104 56.287 0.004 0.000 0.948 87 K CB -0.480 32.010 32.500 -0.017 0.000 0.728 87 K HN 0.542 nan 8.250 nan 0.000 0.448 88 L N 0.677 121.941 121.223 0.068 0.000 2.217 88 L HA -0.104 4.239 4.340 0.005 0.000 0.211 88 L C 2.600 179.601 176.870 0.219 0.000 1.107 88 L CA 0.660 55.600 54.840 0.166 0.000 0.783 88 L CB -0.309 41.872 42.059 0.205 0.000 0.919 88 L HN 0.137 nan 8.230 nan 0.000 0.442 89 S N 0.288 116.054 115.700 0.111 0.000 2.355 89 S HA -0.229 4.244 4.470 0.005 0.000 0.222 89 S C 1.907 176.569 174.600 0.105 0.000 1.031 89 S CA 1.709 59.962 58.200 0.089 0.000 0.993 89 S CB -0.083 63.163 63.200 0.077 0.000 0.859 89 S HN 0.651 nan 8.310 nan 0.000 0.453 90 E N 0.571 120.800 120.200 0.048 0.000 2.106 90 E HA -0.149 4.204 4.350 0.005 0.000 0.192 90 E C 2.199 178.800 176.600 0.002 0.000 0.984 90 E CA 1.242 57.642 56.400 0.001 0.000 0.806 90 E CB -0.633 29.048 29.700 -0.031 0.000 0.750 90 E HN 0.477 nan 8.360 nan 0.000 0.458 91 L N 1.298 122.527 121.223 0.010 0.000 1.990 91 L HA -0.227 4.116 4.340 0.005 0.000 0.213 91 L C 2.184 178.992 176.870 -0.104 0.000 1.072 91 L CA 2.357 57.160 54.840 -0.062 0.000 0.755 91 L CB -0.631 41.371 42.059 -0.094 0.000 0.889 91 L HN 0.159 nan 8.230 nan 0.000 0.432 92 H N -2.194 116.885 119.070 0.015 0.000 2.395 92 H HA -0.120 4.439 4.556 0.006 0.000 0.299 92 H C 2.364 177.738 175.328 0.076 0.000 1.070 92 H CA 1.769 57.857 56.048 0.066 0.000 1.356 92 H CB -0.389 29.481 29.762 0.180 0.000 1.401 92 H HN 0.623 nan 8.280 nan 0.000 0.524 93 C N 0.305 119.741 119.300 0.227 0.000 2.522 93 C HA -0.030 4.433 4.460 0.005 0.000 0.280 93 C C 1.923 176.959 174.990 0.076 0.000 1.303 93 C CA 0.841 60.008 59.018 0.249 0.000 1.709 93 C CB -0.242 27.722 27.740 0.374 0.000 2.071 93 C HN 0.473 nan 8.230 nan 0.000 0.492 94 D N 0.096 120.470 120.400 -0.043 0.000 2.277 94 D HA -0.006 4.637 4.640 0.005 0.000 0.209 94 D C 2.150 178.241 176.300 -0.349 0.000 0.970 94 D CA 0.844 54.769 54.000 -0.125 0.000 0.874 94 D CB -0.330 40.434 40.800 -0.060 0.000 0.982 94 D HN 0.649 nan 8.370 nan 0.000 0.504 95 K N 0.410 120.640 120.400 -0.283 0.000 2.190 95 K HA 0.122 4.445 4.320 0.005 0.000 0.202 95 K C 1.890 178.343 176.600 -0.246 0.000 1.045 95 K CA 0.156 56.316 56.287 -0.212 0.000 0.976 95 K CB 0.277 32.722 32.500 -0.092 0.000 0.849 95 K HN 0.032 nan 8.250 nan 0.000 0.468 96 L N 0.008 121.098 121.223 -0.222 0.000 2.375 96 L HA 0.065 4.408 4.340 0.005 0.000 0.215 96 L C -0.148 176.817 176.870 0.158 0.000 1.108 96 L CA 0.399 55.214 54.840 -0.043 0.000 0.830 96 L CB -0.343 41.617 42.059 -0.165 0.000 0.959 96 L HN 0.360 nan 8.230 nan 0.000 0.457 97 H N -1.682 117.481 119.070 0.154 0.000 2.770 97 H HA -0.115 4.444 4.556 0.005 0.000 0.309 97 H C -0.385 175.062 175.328 0.199 0.000 1.206 97 H CA -0.114 56.046 56.048 0.186 0.000 1.147 97 H CB -2.051 27.822 29.762 0.185 0.000 1.422 97 H HN 0.014 nan 8.280 nan 0.000 0.420 98 V N 1.044 120.958 119.914 0.001 0.000 2.432 98 V HA 0.020 4.143 4.120 0.005 0.000 0.271 98 V C 1.017 176.991 176.094 -0.200 0.000 1.046 98 V CA -0.393 61.714 62.300 -0.322 0.000 0.945 98 V CB 1.379 32.938 31.823 -0.440 0.000 0.992 98 V HN 0.446 nan 8.190 nan 0.000 0.471 99 D N 6.999 127.327 120.400 -0.120 0.000 2.425 99 D HA 0.074 4.717 4.640 0.005 0.000 0.247 99 D C -1.600 174.367 176.300 -0.554 0.000 1.147 99 D CA -1.301 52.572 54.000 -0.211 0.000 0.879 99 D CB 2.108 42.851 40.800 -0.096 0.000 1.179 99 D HN 0.239 nan 8.370 nan 0.000 0.456 100 P HA -0.161 nan 4.420 nan 0.000 0.218 100 P C 0.998 177.957 177.300 -0.568 0.000 1.148 100 P CA 0.948 63.462 63.100 -0.976 0.000 0.822 100 P CB 0.235 31.768 31.700 -0.279 0.000 0.784 101 E N 0.661 120.688 120.200 -0.289 0.000 2.187 101 E HA -0.246 4.107 4.350 0.005 0.000 0.199 101 E C 1.413 177.941 176.600 -0.119 0.000 1.004 101 E CA 1.918 58.233 56.400 -0.141 0.000 0.813 101 E CB -1.158 28.487 29.700 -0.092 0.000 0.736 101 E HN 0.317 nan 8.360 nan 0.000 0.468 102 N N -1.049 117.539 118.700 -0.186 0.000 2.309 102 N HA -0.076 4.667 4.740 0.005 0.000 0.182 102 N C 1.149 176.681 175.510 0.037 0.000 1.018 102 N CA 1.003 54.018 53.050 -0.058 0.000 0.876 102 N CB -0.176 38.321 38.487 0.016 0.000 0.972 102 N HN 0.130 nan 8.380 nan 0.000 0.434 103 F N 1.661 121.594 119.950 -0.027 0.000 2.095 103 F HA -0.106 4.424 4.527 0.004 0.000 0.298 103 F C 1.988 177.783 175.800 -0.008 0.000 1.104 103 F CA 0.871 58.840 58.000 -0.052 0.000 1.232 103 F CB -0.795 38.137 39.000 -0.114 0.000 0.987 103 F HN -0.007 nan 8.300 nan 0.000 0.475 104 K N 0.427 120.925 120.400 0.164 0.000 2.026 104 K HA -0.135 4.187 4.320 0.005 0.000 0.208 104 K C 2.128 178.768 176.600 0.067 0.000 1.048 104 K CA 1.477 57.825 56.287 0.100 0.000 0.929 104 K CB -0.667 31.866 32.500 0.057 0.000 0.713 104 K HN 0.260 nan 8.250 nan 0.000 0.439 105 L N 0.779 121.999 121.223 -0.006 0.000 2.046 105 L HA -0.192 4.151 4.340 0.005 0.000 0.208 105 L C 2.506 179.390 176.870 0.023 0.000 1.077 105 L CA 0.605 55.383 54.840 -0.103 0.000 0.747 105 L CB -0.512 41.287 42.059 -0.433 0.000 0.896 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 L N 0.397 121.673 121.223 0.089 0.000 2.056 106 L HA -0.025 4.318 4.340 0.005 0.000 0.207 106 L C 2.361 179.324 176.870 0.154 0.000 1.078 106 L CA 2.020 56.950 54.840 0.150 0.000 0.749 106 L CB -1.136 41.054 42.059 0.218 0.000 0.901 106 L HN 0.113 nan 8.230 nan 0.000 0.433 107 G N -0.595 108.319 108.800 0.190 0.000 2.446 107 G HA2 -0.343 3.620 3.960 0.005 0.000 0.217 107 G HA3 -0.343 3.620 3.960 0.005 0.000 0.217 107 G C 1.442 176.395 174.900 0.089 0.000 1.168 107 G CA 1.117 46.322 45.100 0.174 0.000 0.771 107 G HN 0.590 nan 8.290 nan 0.000 0.551 108 N N -0.237 118.523 118.700 0.101 0.000 2.244 108 N HA -0.058 4.684 4.740 0.005 0.000 0.183 108 N C 2.183 177.742 175.510 0.081 0.000 1.016 108 N CA 0.690 53.800 53.050 0.099 0.000 0.866 108 N CB 0.012 38.564 38.487 0.108 0.000 0.980 108 N HN 0.185 nan 8.380 nan 0.000 0.430 109 V N 1.380 121.347 119.914 0.088 0.000 2.358 109 V HA -0.171 3.952 4.120 0.005 0.000 0.246 109 V C 2.188 178.268 176.094 -0.023 0.000 1.047 109 V CA 1.035 63.370 62.300 0.059 0.000 1.035 109 V CB -0.460 31.423 31.823 0.101 0.000 0.658 109 V HN 0.304 nan 8.190 nan 0.000 0.452 110 L N 0.192 121.386 121.223 -0.049 0.000 2.043 110 L HA -0.149 4.194 4.340 0.005 0.000 0.212 110 L C 2.356 179.122 176.870 -0.174 0.000 1.075 110 L CA 1.956 56.704 54.840 -0.153 0.000 0.752 110 L CB -0.674 41.206 42.059 -0.298 0.000 0.891 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.041 118.821 119.914 -0.088 0.000 2.295 111 V HA -0.363 3.760 4.120 0.005 0.000 0.246 111 V C 2.677 178.645 176.094 -0.210 0.000 1.049 111 V CA 1.908 64.168 62.300 -0.067 0.000 1.024 111 V CB -0.793 31.125 31.823 0.159 0.000 0.648 111 V HN 0.673 nan 8.190 nan 0.000 0.447 112 C N -0.607 118.641 119.300 -0.088 0.000 2.401 112 C HA -0.149 4.314 4.460 0.005 0.000 0.276 112 C C 2.741 177.646 174.990 -0.140 0.000 1.233 112 C CA 1.101 60.067 59.018 -0.088 0.000 1.753 112 C CB -0.970 26.748 27.740 -0.036 0.000 2.029 112 C HN 0.453 nan 8.230 nan 0.000 0.478 113 V N 0.773 120.588 119.914 -0.165 0.000 2.427 113 V HA -0.181 3.941 4.120 0.005 0.000 0.248 113 V C 2.290 178.214 176.094 -0.283 0.000 1.051 113 V CA 1.692 63.899 62.300 -0.156 0.000 1.048 113 V CB -0.560 31.126 31.823 -0.229 0.000 0.666 113 V HN 0.559 nan 8.190 nan 0.000 0.456 114 L N 0.125 121.074 121.223 -0.456 0.000 2.056 114 L HA -0.132 4.211 4.340 0.005 0.000 0.207 114 L C 2.780 179.273 176.870 -0.629 0.000 1.078 114 L CA 1.557 56.074 54.840 -0.539 0.000 0.749 114 L CB -0.901 40.704 42.059 -0.757 0.000 0.901 114 L HN 0.347 nan 8.230 nan 0.000 0.433 115 A N -0.836 121.411 122.820 -0.954 0.000 1.883 115 A HA -0.297 4.026 4.320 0.005 0.000 0.217 115 A C 2.273 179.814 177.584 -0.073 0.000 1.186 115 A CA 1.874 53.628 52.037 -0.473 0.000 0.624 115 A CB -1.063 17.836 19.000 -0.168 0.000 0.822 115 A HN 0.534 nan 8.150 nan 0.000 0.444 116 H N -1.383 117.602 119.070 -0.142 0.000 2.290 116 H HA -0.184 4.374 4.556 0.004 0.000 0.298 116 H C 2.044 177.319 175.328 -0.089 0.000 1.087 116 H CA 1.998 58.009 56.048 -0.061 0.000 1.291 116 H CB -0.207 29.552 29.762 -0.005 0.000 1.369 116 H HN 0.727 nan 8.280 nan 0.000 0.492 117 H N -1.445 117.381 119.070 -0.407 0.000 2.428 117 H HA -0.094 4.465 4.556 0.005 0.000 0.296 117 H C 1.533 176.460 175.328 -0.668 0.000 1.062 117 H CA 1.084 56.735 56.048 -0.661 0.000 1.350 117 H CB 0.149 29.403 29.762 -0.846 0.000 1.403 117 H HN 0.354 nan 8.280 nan 0.000 0.533 118 F N -0.084 119.846 119.950 -0.034 0.000 2.717 118 F HA 0.194 4.724 4.527 0.004 0.000 0.295 118 F C 1.911 177.732 175.800 0.035 0.000 1.117 118 F CA 0.560 58.564 58.000 0.008 0.000 1.361 118 F CB 0.146 39.184 39.000 0.063 0.000 1.112 118 F HN 0.217 nan 8.300 nan 0.000 0.594 119 G N 0.962 109.861 108.800 0.164 0.000 2.611 119 G HA2 -0.443 3.520 3.960 0.005 0.000 0.301 119 G HA3 -0.443 3.520 3.960 0.005 0.000 0.301 119 G C 1.350 176.364 174.900 0.191 0.000 1.233 119 G CA 0.606 45.784 45.100 0.131 0.000 0.993 119 G HN 0.244 nan 8.290 nan 0.000 0.553 120 K N 0.838 121.319 120.400 0.135 0.000 2.218 120 K HA -0.110 4.213 4.320 0.005 0.000 0.205 120 K C 2.443 179.124 176.600 0.134 0.000 1.046 120 K CA 1.925 58.283 56.287 0.119 0.000 0.933 120 K CB -0.235 32.312 32.500 0.078 0.000 0.728 120 K HN 0.644 nan 8.250 nan 0.000 0.454 121 E N -0.649 119.653 120.200 0.169 0.000 2.268 121 E HA -0.148 4.205 4.350 0.005 0.000 0.195 121 E C 0.128 176.833 176.600 0.175 0.000 0.995 121 E CA 0.292 56.780 56.400 0.146 0.000 0.836 121 E CB 0.026 29.819 29.700 0.155 0.000 0.763 121 E HN 0.131 nan 8.360 nan 0.000 0.491 122 F N 2.831 122.834 119.950 0.089 0.000 2.626 122 F HA 0.031 4.561 4.527 0.006 0.000 0.353 122 F C 0.561 176.402 175.800 0.068 0.000 1.230 122 F CA -0.389 57.656 58.000 0.075 0.000 1.298 122 F CB -0.462 38.606 39.000 0.114 0.000 1.670 122 F HN -0.217 nan 8.300 nan 0.000 0.633 123 T N 1.530 116.043 114.554 -0.069 0.000 2.802 123 T HA 0.139 4.492 4.350 0.005 0.000 0.305 123 T C -1.528 173.073 174.700 -0.164 0.000 1.053 123 T CA -1.300 60.759 62.100 -0.067 0.000 1.058 123 T CB 0.884 69.723 68.868 -0.049 0.000 0.988 123 T HN 0.174 nan 8.240 nan 0.000 0.539 124 P HA -0.119 nan 4.420 nan 0.000 0.216 124 P C 1.630 178.863 177.300 -0.111 0.000 1.150 124 P CA 1.187 64.238 63.100 -0.082 0.000 0.843 124 P CB 0.008 31.691 31.700 -0.029 0.000 0.787 125 Q N -1.004 118.738 119.800 -0.097 0.000 2.046 125 Q HA -0.096 4.246 4.340 0.005 0.000 0.200 125 Q C 2.171 178.099 176.000 -0.120 0.000 0.975 125 Q CA 1.278 57.031 55.803 -0.084 0.000 0.836 125 Q CB -1.387 27.316 28.738 -0.058 0.000 0.896 125 Q HN 0.061 nan 8.270 nan 0.000 0.428 126 V N 0.911 120.722 119.914 -0.173 0.000 2.255 126 V HA -0.346 3.777 4.120 0.005 0.000 0.247 126 V C 2.393 178.314 176.094 -0.288 0.000 1.051 126 V CA 2.287 64.474 62.300 -0.189 0.000 1.018 126 V CB -0.767 30.933 31.823 -0.206 0.000 0.641 126 V HN 0.485 nan 8.190 nan 0.000 0.445 127 Q N -0.032 119.367 119.800 -0.667 0.000 2.077 127 Q HA -0.275 4.068 4.340 0.005 0.000 0.206 127 Q C 2.259 178.205 176.000 -0.090 0.000 0.989 127 Q CA 2.346 57.802 55.803 -0.580 0.000 0.853 127 Q CB -0.360 28.119 28.738 -0.431 0.000 0.907 127 Q HN 0.618 nan 8.270 nan 0.000 0.418 128 A N 1.013 123.783 122.820 -0.082 0.000 1.884 128 A HA -0.245 4.078 4.320 0.005 0.000 0.219 128 A C 2.354 179.938 177.584 -0.000 0.000 1.197 128 A CA 2.331 54.358 52.037 -0.017 0.000 0.637 128 A CB -1.305 17.680 19.000 -0.026 0.000 0.827 128 A HN 0.634 nan 8.150 nan 0.000 0.450 129 A N -1.849 120.948 122.820 -0.038 0.000 1.877 129 A HA -0.112 4.211 4.320 0.005 0.000 0.216 129 A C 2.115 179.641 177.584 -0.097 0.000 1.186 129 A CA 1.688 53.674 52.037 -0.085 0.000 0.620 129 A CB -0.841 18.069 19.000 -0.150 0.000 0.822 129 A HN 0.604 nan 8.150 nan 0.000 0.443 130 Y N 0.248 120.542 120.300 -0.010 0.000 2.293 130 Y HA -0.187 4.365 4.550 0.004 0.000 0.291 130 Y C 2.799 178.741 175.900 0.069 0.000 1.137 130 Y CA 1.652 59.790 58.100 0.064 0.000 1.202 130 Y CB -0.041 38.543 38.460 0.206 0.000 0.990 130 Y HN 0.337 nan 8.280 nan 0.000 0.537 131 Q N 0.424 120.342 119.800 0.195 0.000 2.170 131 Q HA -0.183 4.160 4.340 0.005 0.000 0.203 131 Q C 1.935 177.990 176.000 0.092 0.000 0.976 131 Q CA 1.338 57.226 55.803 0.142 0.000 0.858 131 Q CB -0.245 28.561 28.738 0.114 0.000 0.907 131 Q HN 0.531 nan 8.270 nan 0.000 0.433 132 K N -0.010 120.422 120.400 0.055 0.000 2.057 132 K HA -0.055 4.268 4.320 0.005 0.000 0.206 132 K C 2.235 178.816 176.600 -0.030 0.000 1.050 132 K CA 0.999 57.298 56.287 0.019 0.000 0.935 132 K CB -0.034 32.472 32.500 0.009 0.000 0.715 132 K HN -0.032 nan 8.250 nan 0.000 0.439 133 V N 1.624 121.520 119.914 -0.030 0.000 2.261 133 V HA -0.240 3.883 4.120 0.005 0.000 0.246 133 V C 2.434 178.559 176.094 0.052 0.000 1.047 133 V CA 2.026 64.306 62.300 -0.033 0.000 1.015 133 V CB -0.540 31.241 31.823 -0.070 0.000 0.642 133 V HN 0.251 nan 8.190 nan 0.000 0.446 134 V N -0.803 119.193 119.914 0.137 0.000 2.427 134 V HA -0.099 4.024 4.120 0.005 0.000 0.248 134 V C 2.476 178.623 176.094 0.089 0.000 1.051 134 V CA 1.783 64.206 62.300 0.204 0.000 1.048 134 V CB -1.357 30.598 31.823 0.220 0.000 0.666 134 V HN 0.381 nan 8.190 nan 0.000 0.456 135 A N 1.562 124.418 122.820 0.059 0.000 1.883 135 A HA 0.014 4.337 4.320 0.005 0.000 0.217 135 A C 2.433 179.999 177.584 -0.030 0.000 1.186 135 A CA 2.193 54.248 52.037 0.031 0.000 0.624 135 A CB -1.609 17.419 19.000 0.047 0.000 0.822 135 A HN 0.720 nan 8.150 nan 0.000 0.444 136 G N -0.619 108.138 108.800 -0.073 0.000 2.440 136 G HA2 -0.127 3.836 3.960 0.005 0.000 0.218 136 G HA3 -0.127 3.836 3.960 0.005 0.000 0.218 136 G C 1.524 176.307 174.900 -0.196 0.000 1.154 136 G CA 1.320 46.341 45.100 -0.130 0.000 0.767 136 G HN 0.330 nan 8.290 nan 0.000 0.552 137 V N 1.561 121.313 119.914 -0.269 0.000 2.295 137 V HA -0.122 4.001 4.120 0.005 0.000 0.246 137 V C 3.344 179.081 176.094 -0.596 0.000 1.049 137 V CA 2.057 63.968 62.300 -0.648 0.000 1.024 137 V CB -0.956 30.414 31.823 -0.755 0.000 0.648 137 V HN 0.480 nan 8.190 nan 0.000 0.447 138 A N 0.601 123.253 122.820 -0.279 0.000 1.883 138 A HA -0.257 4.066 4.320 0.005 0.000 0.217 138 A C 2.036 179.603 177.584 -0.029 0.000 1.186 138 A CA 2.282 54.257 52.037 -0.103 0.000 0.624 138 A CB -0.757 18.294 19.000 0.085 0.000 0.822 138 A HN 0.606 nan 8.150 nan 0.000 0.444 139 N N 0.499 119.178 118.700 -0.036 0.000 2.120 139 N HA -0.076 4.667 4.740 0.005 0.000 0.188 139 N C 1.824 177.337 175.510 0.005 0.000 1.024 139 N CA 1.642 54.705 53.050 0.022 0.000 0.852 139 N CB -0.650 37.849 38.487 0.019 0.000 1.003 139 N HN 0.479 nan 8.380 nan 0.000 0.424 140 A N 1.046 123.794 122.820 -0.121 0.000 1.902 140 A HA -0.034 4.289 4.320 0.005 0.000 0.217 140 A C 2.302 179.837 177.584 -0.082 0.000 1.181 140 A CA 0.882 52.861 52.037 -0.096 0.000 0.623 140 A CB -0.754 18.184 19.000 -0.103 0.000 0.818 140 A HN 0.226 nan 8.150 nan 0.000 0.443 141 L N -1.058 119.975 121.223 -0.316 0.000 2.141 141 L HA -0.166 4.177 4.340 0.005 0.000 0.209 141 L C 2.838 179.689 176.870 -0.032 0.000 1.094 141 L CA 1.034 55.624 54.840 -0.417 0.000 0.763 141 L CB -0.328 40.992 42.059 -1.233 0.000 0.908 141 L HN 0.472 nan 8.230 nan 0.000 0.437 142 A N -2.224 120.705 122.820 0.181 0.000 2.178 142 A HA -0.157 4.166 4.320 0.005 0.000 0.211 142 A C 1.944 179.664 177.584 0.227 0.000 1.157 142 A CA 0.230 52.473 52.037 0.342 0.000 0.780 142 A CB -0.668 18.517 19.000 0.309 0.000 0.828 142 A HN 0.400 nan 8.150 nan 0.000 0.476 143 H N -0.342 118.779 119.070 0.084 0.000 2.568 143 H HA 0.064 4.622 4.556 0.004 0.000 0.275 143 H C 0.313 175.668 175.328 0.046 0.000 1.028 143 H CA 0.971 57.054 56.048 0.058 0.000 1.173 143 H CB 0.156 29.935 29.762 0.027 0.000 1.335 143 H HN 0.247 nan 8.280 nan 0.000 0.614 144 K N 0.310 120.750 120.400 0.066 0.000 2.681 144 K HA 0.154 4.477 4.320 0.005 0.000 0.211 144 K C -1.441 175.046 176.600 -0.188 0.000 1.075 144 K CA -0.146 56.107 56.287 -0.055 0.000 1.141 144 K CB -0.057 32.422 32.500 -0.035 0.000 0.896 144 K HN 0.118 nan 8.250 nan 0.000 0.470 145 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 145 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 145 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 145 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758