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 1hqk_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 3.918 123.725 119.800 0.011 0.000 2.267 2 Q HA 0.611 4.951 4.340 -0.000 0.000 0.255 2 Q C -1.179 174.824 176.000 0.007 0.000 0.923 2 Q CA -0.009 55.784 55.803 -0.015 0.000 0.925 2 Q CB 1.442 30.203 28.738 0.038 0.000 1.195 2 Q HN 0.545 nan 8.270 nan 0.000 0.417 3 I N 3.135 123.659 120.570 -0.077 0.000 2.418 3 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 3 I C -1.218 174.848 176.117 -0.085 0.000 1.008 3 I CA -0.838 60.455 61.300 -0.011 0.000 1.104 3 I CB 0.957 38.951 38.000 -0.010 0.000 1.264 3 I HN 0.525 nan 8.210 nan 0.000 0.438 4 Y N 4.854 125.154 120.300 0.000 0.000 2.352 4 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 4 Y C 0.141 176.051 175.900 0.017 0.000 0.992 4 Y CA -0.692 57.409 58.100 0.002 0.000 1.100 4 Y CB 1.655 40.107 38.460 -0.012 0.000 1.192 4 Y HN 0.546 nan 8.280 nan 0.000 0.458 5 E N 0.639 120.937 120.200 0.163 0.000 2.430 5 E HA 0.732 5.082 4.350 -0.000 0.000 0.279 5 E C -1.231 175.435 176.600 0.110 0.000 1.003 5 E CA -1.439 55.033 56.400 0.120 0.000 0.801 5 E CB 1.825 31.572 29.700 0.079 0.000 1.313 5 E HN 0.720 nan 8.360 nan 0.000 0.459 6 G N 1.420 110.279 108.800 0.098 0.000 2.372 6 G HA2 0.417 4.377 3.960 -0.000 0.000 0.323 6 G HA3 0.417 4.377 3.960 -0.000 0.000 0.323 6 G C -0.366 174.571 174.900 0.061 0.000 1.152 6 G CA -0.821 44.331 45.100 0.086 0.000 0.906 6 G HN 0.600 nan 8.290 nan 0.000 0.460 7 K N 0.910 121.343 120.400 0.056 0.000 2.140 7 K HA 0.366 4.686 4.320 -0.000 0.000 0.237 7 K C 0.069 176.694 176.600 0.042 0.000 1.045 7 K CA -0.685 55.632 56.287 0.050 0.000 0.896 7 K CB 0.978 33.508 32.500 0.051 0.000 1.122 7 K HN 0.309 nan 8.250 nan 0.000 0.503 8 L N 0.702 121.955 121.223 0.050 0.000 2.857 8 L HA 0.104 4.444 4.340 -0.000 0.000 0.249 8 L C 0.050 176.979 176.870 0.098 0.000 1.172 8 L CA -0.480 54.373 54.840 0.023 0.000 0.980 8 L CB 0.504 42.583 42.059 0.034 0.000 1.299 8 L HN 0.779 nan 8.230 nan 0.000 0.535 9 T N -2.181 112.435 114.554 0.104 0.000 2.856 9 T HA 0.508 4.858 4.350 -0.000 0.000 0.292 9 T C 0.719 175.483 174.700 0.106 0.000 0.980 9 T CA -0.290 61.882 62.100 0.121 0.000 1.091 9 T CB 2.464 71.383 68.868 0.086 0.000 0.936 9 T HN 0.138 nan 8.240 nan 0.000 0.503 10 A N 1.760 124.658 122.820 0.130 0.000 2.500 10 A HA 0.354 4.674 4.320 -0.000 0.000 0.267 10 A C 0.620 178.279 177.584 0.125 0.000 1.290 10 A CA -0.512 51.618 52.037 0.156 0.000 0.928 10 A CB -0.469 18.651 19.000 0.200 0.000 1.066 10 A HN 0.928 nan 8.150 nan 0.000 0.516 11 E N 0.017 120.268 120.200 0.084 0.000 2.558 11 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 11 E C 1.345 177.966 176.600 0.036 0.000 0.968 11 E CA 1.138 57.572 56.400 0.057 0.000 0.939 11 E CB -0.071 29.654 29.700 0.043 0.000 0.921 11 E HN 0.811 nan 8.360 nan 0.000 0.477 12 G N 3.744 112.558 108.800 0.023 0.000 2.184 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G C 0.203 175.072 174.900 -0.051 0.000 0.975 12 G CA 0.322 45.418 45.100 -0.008 0.000 0.642 12 G HN 0.480 nan 8.290 nan 0.000 0.536 13 L N 0.117 121.303 121.223 -0.061 0.000 2.395 13 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 13 L C 0.923 177.568 176.870 -0.376 0.000 1.133 13 L CA -0.468 54.221 54.840 -0.252 0.000 0.812 13 L CB 0.879 42.785 42.059 -0.256 0.000 1.125 13 L HN 0.133 nan 8.230 nan 0.000 0.452 14 R N 2.662 122.812 120.500 -0.584 0.000 2.439 14 R HA 0.551 4.891 4.340 -0.000 0.000 0.310 14 R C -1.461 174.465 176.300 -0.623 0.000 0.955 14 R CA -0.366 55.482 56.100 -0.420 0.000 0.853 14 R CB 1.484 31.657 30.300 -0.212 0.000 1.171 14 R HN 0.284 nan 8.270 nan 0.000 0.449 15 F N 0.294 120.223 119.950 -0.035 0.000 2.508 15 F HA 0.575 5.102 4.527 0.000 0.000 0.325 15 F C 0.999 176.778 175.800 -0.036 0.000 1.090 15 F CA -0.883 57.091 58.000 -0.044 0.000 0.945 15 F CB 2.239 41.206 39.000 -0.055 0.000 1.156 15 F HN 0.516 nan 8.300 nan 0.000 0.463 16 G N 2.820 111.702 108.800 0.137 0.000 2.372 16 G HA2 0.691 4.651 3.960 -0.000 0.000 0.323 16 G HA3 0.691 4.651 3.960 -0.000 0.000 0.323 16 G C -1.161 173.783 174.900 0.073 0.000 1.152 16 G CA -0.539 44.607 45.100 0.077 0.000 0.906 16 G HN 0.579 nan 8.290 nan 0.000 0.460 17 I N 1.988 122.585 120.570 0.046 0.000 2.389 17 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 17 I C -0.531 175.593 176.117 0.013 0.000 0.999 17 I CA -0.917 60.395 61.300 0.019 0.000 1.129 17 I CB 2.336 40.339 38.000 0.006 0.000 1.288 17 I HN 0.046 nan 8.210 nan 0.000 0.444 18 V N 5.832 125.749 119.914 0.005 0.000 2.347 18 V HA 0.713 4.833 4.120 -0.000 0.000 0.280 18 V C 0.119 176.214 176.094 0.002 0.000 1.021 18 V CA -0.401 61.902 62.300 0.005 0.000 0.847 18 V CB 1.360 33.184 31.823 0.002 0.000 0.990 18 V HN 0.814 nan 8.190 nan 0.000 0.444 19 A N 3.913 126.741 122.820 0.012 0.000 2.356 19 A HA 0.817 5.137 4.320 -0.000 0.000 0.310 19 A C 0.119 177.725 177.584 0.038 0.000 1.075 19 A CA -0.526 51.521 52.037 0.017 0.000 0.746 19 A CB 1.513 20.523 19.000 0.017 0.000 1.221 19 A HN 0.884 nan 8.150 nan 0.000 0.443 20 S N 1.831 117.562 115.700 0.051 0.000 2.614 20 S HA 0.400 4.870 4.470 -0.000 0.000 0.265 20 S C 0.753 175.418 174.600 0.107 0.000 1.303 20 S CA -0.556 57.697 58.200 0.088 0.000 1.000 20 S CB 1.032 64.300 63.200 0.113 0.000 0.935 20 S HN 0.711 nan 8.310 nan 0.000 0.551 21 R N -1.049 119.533 120.500 0.136 0.000 2.237 21 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 21 R C -0.079 176.347 176.300 0.209 0.000 0.956 21 R CA -0.093 56.093 56.100 0.143 0.000 1.029 21 R CB -0.050 30.311 30.300 0.102 0.000 0.972 21 R HN 0.594 nan 8.270 nan 0.000 0.493 22 F N 2.899 122.909 119.950 0.100 0.000 2.518 22 F HA -0.004 4.523 4.527 -0.000 0.000 0.359 22 F C 0.548 176.409 175.800 0.102 0.000 1.118 22 F CA -0.022 58.044 58.000 0.109 0.000 1.287 22 F CB 0.391 39.452 39.000 0.101 0.000 1.132 22 F HN 0.140 nan 8.300 nan 0.000 0.587 23 N N 3.303 121.594 118.700 -0.681 0.000 2.735 23 N HA -0.290 4.450 4.740 -0.000 0.000 0.248 23 N C 1.244 176.636 175.510 -0.196 0.000 1.083 23 N CA 1.131 53.939 53.050 -0.403 0.000 0.703 23 N CB -1.500 36.870 38.487 -0.196 0.000 1.005 23 N HN 0.880 nan 8.380 nan 0.000 0.550 24 H N -1.169 117.811 119.070 -0.151 0.000 2.456 24 H HA 0.035 4.591 4.556 -0.000 0.000 0.296 24 H C 1.711 177.003 175.328 -0.060 0.000 1.079 24 H CA 1.434 57.440 56.048 -0.069 0.000 1.322 24 H CB -0.169 29.567 29.762 -0.043 0.000 1.388 24 H HN 0.365 nan 8.280 nan 0.000 0.538 25 A N 1.605 123.973 122.820 -0.754 0.000 2.019 25 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 25 A C 2.707 180.171 177.584 -0.200 0.000 1.164 25 A CA 1.182 52.939 52.037 -0.467 0.000 0.644 25 A CB -0.547 18.204 19.000 -0.415 0.000 0.805 25 A HN 0.418 nan 8.150 nan 0.000 0.449 26 L N -1.417 119.708 121.223 -0.162 0.000 2.200 26 L HA -0.017 4.323 4.340 -0.000 0.000 0.200 26 L C 2.409 179.254 176.870 -0.042 0.000 1.072 26 L CA 0.443 55.233 54.840 -0.084 0.000 0.787 26 L CB -0.563 41.452 42.059 -0.074 0.000 0.957 26 L HN 0.163 nan 8.230 nan 0.000 0.459 27 V N 0.288 120.186 119.914 -0.027 0.000 2.332 27 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 27 V C 2.032 178.137 176.094 0.020 0.000 1.055 27 V CA 1.926 64.231 62.300 0.008 0.000 1.038 27 V CB -0.575 31.270 31.823 0.038 0.000 0.651 27 V HN 0.431 nan 8.190 nan 0.000 0.450 28 D N -0.207 120.213 120.400 0.032 0.000 2.218 28 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 28 D C 2.363 178.678 176.300 0.026 0.000 0.976 28 D CA 0.785 54.811 54.000 0.043 0.000 0.853 28 D CB -0.259 40.585 40.800 0.073 0.000 0.939 28 D HN 0.355 nan 8.370 nan 0.000 0.481 29 R N 0.393 120.899 120.500 0.011 0.000 2.092 29 R HA 0.022 4.362 4.340 -0.000 0.000 0.231 29 R C 2.565 178.883 176.300 0.030 0.000 1.119 29 R CA 0.265 56.375 56.100 0.015 0.000 0.970 29 R CB -0.949 29.351 30.300 0.001 0.000 0.864 29 R HN 0.315 nan 8.270 nan 0.000 0.440 30 L N 0.483 121.719 121.223 0.022 0.000 2.046 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 30 L C 2.499 179.386 176.870 0.029 0.000 1.077 30 L CA 1.024 55.881 54.840 0.028 0.000 0.747 30 L CB -0.721 41.341 42.059 0.006 0.000 0.896 30 L HN -0.090 nan 8.230 nan 0.000 0.432 31 V N -0.025 119.901 119.914 0.021 0.000 2.343 31 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 31 V C 2.388 178.497 176.094 0.025 0.000 1.051 31 V CA 1.782 64.091 62.300 0.015 0.000 1.036 31 V CB -0.505 31.329 31.823 0.018 0.000 0.654 31 V HN 0.445 nan 8.190 nan 0.000 0.451 32 E N 0.340 120.564 120.200 0.039 0.000 2.085 32 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 32 E C 2.325 178.977 176.600 0.086 0.000 0.994 32 E CA 1.367 57.797 56.400 0.051 0.000 0.801 32 E CB -0.526 29.204 29.700 0.050 0.000 0.743 32 E HN 0.651 nan 8.360 nan 0.000 0.453 33 G N 0.894 109.766 108.800 0.118 0.000 2.402 33 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 33 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 33 G C 1.673 176.666 174.900 0.154 0.000 1.162 33 G CA 0.798 46.050 45.100 0.253 0.000 0.777 33 G HN 0.352 nan 8.290 nan 0.000 0.539 34 A N 0.695 123.527 122.820 0.020 0.000 1.902 34 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 34 A C 2.395 179.883 177.584 -0.161 0.000 1.181 34 A CA 1.243 53.206 52.037 -0.124 0.000 0.623 34 A CB -0.325 18.611 19.000 -0.105 0.000 0.818 34 A HN 0.382 nan 8.150 nan 0.000 0.443 35 I N -0.450 120.079 120.570 -0.069 0.000 2.252 35 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 35 I C 2.284 178.375 176.117 -0.043 0.000 1.102 35 I CA 1.764 63.029 61.300 -0.057 0.000 1.385 35 I CB -0.401 37.593 38.000 -0.010 0.000 1.064 35 I HN 0.389 nan 8.210 nan 0.000 0.414 36 D N 0.382 120.793 120.400 0.019 0.000 2.104 36 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 36 D C 2.329 178.650 176.300 0.034 0.000 0.994 36 D CA 1.401 55.450 54.000 0.082 0.000 0.830 36 D CB -0.177 40.748 40.800 0.208 0.000 0.959 36 D HN 0.379 nan 8.370 nan 0.000 0.452 37 C N -0.281 118.902 119.300 -0.196 0.000 2.413 37 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 37 C C 2.758 177.602 174.990 -0.244 0.000 1.236 37 C CA 0.670 59.359 59.018 -0.548 0.000 1.735 37 C CB -1.414 25.502 27.740 -1.373 0.000 2.031 37 C HN 0.437 nan 8.230 nan 0.000 0.474 38 I N 0.310 120.702 120.570 -0.298 0.000 2.142 38 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 38 I C 2.520 178.611 176.117 -0.044 0.000 1.078 38 I CA 1.770 62.925 61.300 -0.242 0.000 1.343 38 I CB -0.549 37.265 38.000 -0.309 0.000 1.046 38 I HN 0.187 nan 8.210 nan 0.000 0.405 39 V N 0.640 120.540 119.914 -0.023 0.000 2.358 39 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 39 V C 2.352 178.460 176.094 0.022 0.000 1.047 39 V CA 1.756 64.066 62.300 0.017 0.000 1.035 39 V CB -0.713 31.121 31.823 0.018 0.000 0.658 39 V HN 0.361 nan 8.190 nan 0.000 0.452 40 R N -1.084 119.426 120.500 0.017 0.000 2.299 40 R HA 0.012 4.352 4.340 -0.000 0.000 0.197 40 R C 1.503 177.728 176.300 -0.125 0.000 0.971 40 R CA 0.417 56.501 56.100 -0.027 0.000 1.030 40 R CB -0.143 30.158 30.300 0.002 0.000 0.932 40 R HN 0.618 nan 8.270 nan 0.000 0.477 41 H N -0.996 118.053 119.070 -0.034 0.000 2.526 41 H HA 0.152 4.708 4.556 -0.000 0.000 0.274 41 H C 1.158 176.486 175.328 -0.000 0.000 0.999 41 H CA 0.714 56.744 56.048 -0.029 0.000 1.157 41 H CB 0.811 30.519 29.762 -0.089 0.000 1.407 41 H HN 0.414 nan 8.280 nan 0.000 0.568 42 G N -0.379 108.468 108.800 0.077 0.000 2.176 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 42 G C 0.783 175.732 174.900 0.081 0.000 0.986 42 G CA -0.104 45.036 45.100 0.066 0.000 0.643 42 G HN 0.706 nan 8.290 nan 0.000 0.522 43 G N -0.189 108.675 108.800 0.106 0.000 2.503 43 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 43 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 43 G C 0.184 175.140 174.900 0.092 0.000 1.214 43 G CA -0.478 44.704 45.100 0.137 0.000 0.839 43 G HN 0.494 nan 8.290 nan 0.000 0.559 44 R N 0.415 120.966 120.500 0.084 0.000 2.404 44 R HA 0.190 4.530 4.340 -0.000 0.000 0.291 44 R C 1.202 177.540 176.300 0.063 0.000 1.025 44 R CA -0.337 55.798 56.100 0.058 0.000 0.991 44 R CB 1.417 31.742 30.300 0.042 0.000 1.053 44 R HN 0.800 nan 8.270 nan 0.000 0.479 45 E N 1.556 121.784 120.200 0.046 0.000 2.153 45 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 45 E C 0.631 177.255 176.600 0.041 0.000 0.988 45 E CA 1.533 57.958 56.400 0.042 0.000 0.811 45 E CB -0.058 29.660 29.700 0.030 0.000 0.746 45 E HN 0.606 nan 8.360 nan 0.000 0.466 46 E N 0.657 120.877 120.200 0.034 0.000 2.265 46 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 46 E C 0.716 177.333 176.600 0.028 0.000 0.996 46 E CA 1.280 57.696 56.400 0.027 0.000 0.832 46 E CB -0.071 29.641 29.700 0.019 0.000 0.756 46 E HN 0.350 nan 8.360 nan 0.000 0.491 47 D N -0.178 120.246 120.400 0.040 0.000 2.342 47 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 47 D C -0.027 176.313 176.300 0.067 0.000 1.101 47 D CA 0.132 54.152 54.000 0.034 0.000 0.837 47 D CB 0.294 41.107 40.800 0.021 0.000 0.938 47 D HN 0.198 nan 8.370 nan 0.000 0.508 48 I N 0.586 121.204 120.570 0.081 0.000 2.385 48 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 48 I C 0.210 176.361 176.117 0.057 0.000 0.988 48 I CA -0.165 61.194 61.300 0.098 0.000 1.265 48 I CB 1.757 39.809 38.000 0.086 0.000 1.388 48 I HN -0.352 nan 8.210 nan 0.000 0.480 49 T N 7.005 121.591 114.554 0.054 0.000 2.770 49 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 49 T C -0.595 174.125 174.700 0.033 0.000 0.988 49 T CA -0.376 61.744 62.100 0.033 0.000 0.957 49 T CB 1.243 70.124 68.868 0.022 0.000 0.930 49 T HN 0.208 nan 8.240 nan 0.000 0.443 50 L N 5.511 126.749 121.223 0.025 0.000 2.272 50 L HA 0.698 5.038 4.340 -0.000 0.000 0.289 50 L C -0.969 175.912 176.870 0.017 0.000 1.032 50 L CA -0.432 54.420 54.840 0.021 0.000 0.810 50 L CB 1.069 43.139 42.059 0.019 0.000 1.205 50 L HN 0.415 nan 8.230 nan 0.000 0.422 51 V N 6.025 125.948 119.914 0.016 0.000 2.448 51 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 51 V C 0.033 176.138 176.094 0.018 0.000 1.025 51 V CA -0.696 61.613 62.300 0.015 0.000 0.859 51 V CB 1.638 33.469 31.823 0.013 0.000 0.988 51 V HN 0.698 nan 8.190 nan 0.000 0.431 52 R N 3.103 123.615 120.500 0.021 0.000 2.407 52 R HA 0.797 5.137 4.340 -0.000 0.000 0.303 52 R C -0.672 175.648 176.300 0.033 0.000 0.981 52 R CA -0.523 55.593 56.100 0.027 0.000 0.905 52 R CB 2.011 32.326 30.300 0.024 0.000 1.099 52 R HN 0.655 nan 8.270 nan 0.000 0.459 53 V N -0.335 119.606 119.914 0.045 0.000 3.141 53 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 53 V C -2.377 173.765 176.094 0.079 0.000 1.157 53 V CA -2.088 60.245 62.300 0.056 0.000 1.041 53 V CB 2.273 34.128 31.823 0.054 0.000 1.071 53 V HN 0.494 nan 8.190 nan 0.000 0.441 54 P HA 0.221 nan 4.420 nan 0.000 0.215 54 P C 0.613 178.006 177.300 0.154 0.000 1.157 54 P CA 1.683 64.851 63.100 0.113 0.000 0.856 54 P CB 0.147 31.906 31.700 0.098 0.000 0.786 55 G N -1.819 107.072 108.800 0.151 0.000 2.798 55 G HA2 0.344 4.304 3.960 -0.000 0.000 0.286 55 G HA3 0.344 4.304 3.960 -0.000 0.000 0.286 55 G C 0.591 175.590 174.900 0.164 0.000 1.389 55 G CA -0.103 45.102 45.100 0.175 0.000 0.894 55 G HN -0.195 nan 8.290 nan 0.000 0.488 56 S N -0.651 115.147 115.700 0.163 0.000 2.399 56 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 56 S C 1.610 176.287 174.600 0.128 0.000 1.022 56 S CA 1.085 59.355 58.200 0.116 0.000 0.983 56 S CB -0.300 62.955 63.200 0.092 0.000 0.803 56 S HN 0.590 nan 8.310 nan 0.000 0.480 57 W N 2.456 123.755 121.300 -0.001 0.000 2.305 57 W HA -0.213 4.447 4.660 -0.000 0.000 0.308 57 W C 1.036 177.559 176.519 0.007 0.000 1.226 57 W CA 1.719 59.060 57.345 -0.006 0.000 1.253 57 W CB -0.197 29.258 29.460 -0.008 0.000 1.146 57 W HN 0.322 nan 8.180 nan 0.000 0.507 58 E N 0.129 120.404 120.200 0.125 0.000 2.481 58 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 58 E C 1.868 178.452 176.600 -0.027 0.000 1.047 58 E CA 0.488 56.907 56.400 0.033 0.000 0.867 58 E CB -0.491 29.279 29.700 0.117 0.000 0.858 58 E HN 0.320 nan 8.360 nan 0.000 0.513 59 I N 1.259 121.813 120.570 -0.026 0.000 2.163 59 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 59 I C -0.788 175.294 176.117 -0.058 0.000 1.085 59 I CA 1.180 62.464 61.300 -0.027 0.000 1.347 59 I CB -1.100 36.892 38.000 -0.013 0.000 1.044 59 I HN 0.128 nan 8.210 nan 0.000 0.408 60 P HA -0.175 nan 4.420 nan 0.000 0.215 60 P C 2.021 179.264 177.300 -0.095 0.000 1.157 60 P CA 1.241 64.275 63.100 -0.111 0.000 0.868 60 P CB -0.014 31.576 31.700 -0.184 0.000 0.788 61 V N -0.285 119.561 119.914 -0.112 0.000 2.427 61 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 61 V C 2.152 178.221 176.094 -0.040 0.000 1.051 61 V CA 2.293 64.549 62.300 -0.073 0.000 1.048 61 V CB -1.356 30.427 31.823 -0.067 0.000 0.666 61 V HN 0.047 nan 8.190 nan 0.000 0.456 62 A N -0.298 122.503 122.820 -0.030 0.000 1.930 62 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 62 A C 2.387 179.962 177.584 -0.015 0.000 1.175 62 A CA 1.873 53.902 52.037 -0.014 0.000 0.627 62 A CB -0.840 18.158 19.000 -0.003 0.000 0.815 62 A HN 0.771 nan 8.150 nan 0.000 0.443 63 A N -0.453 122.354 122.820 -0.021 0.000 1.969 63 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 63 A C 2.342 179.914 177.584 -0.020 0.000 1.169 63 A CA 1.721 53.748 52.037 -0.017 0.000 0.635 63 A CB -1.222 17.769 19.000 -0.016 0.000 0.810 63 A HN 0.683 nan 8.150 nan 0.000 0.445 64 G N -0.375 108.408 108.800 -0.028 0.000 2.422 64 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 64 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 64 G C 1.375 176.263 174.900 -0.020 0.000 1.146 64 G CA 0.963 46.047 45.100 -0.027 0.000 0.769 64 G HN 0.476 nan 8.290 nan 0.000 0.547 65 E N 0.472 120.662 120.200 -0.017 0.000 2.047 65 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 65 E C 2.675 179.269 176.600 -0.011 0.000 0.987 65 E CA 0.332 56.725 56.400 -0.012 0.000 0.799 65 E CB -0.438 29.257 29.700 -0.008 0.000 0.752 65 E HN 0.399 nan 8.360 nan 0.000 0.449 66 L N 0.450 121.668 121.223 -0.010 0.000 2.093 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 66 L C 2.392 179.253 176.870 -0.014 0.000 1.085 66 L CA 1.038 55.873 54.840 -0.009 0.000 0.755 66 L CB -0.419 41.638 42.059 -0.003 0.000 0.904 66 L HN 0.065 nan 8.230 nan 0.000 0.435 67 A N -0.340 122.470 122.820 -0.017 0.000 2.067 67 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 67 A C 2.257 179.829 177.584 -0.021 0.000 1.158 67 A CA 0.981 53.004 52.037 -0.023 0.000 0.661 67 A CB -0.380 18.605 19.000 -0.025 0.000 0.801 67 A HN 0.325 nan 8.150 nan 0.000 0.452 68 R N -0.062 120.428 120.500 -0.016 0.000 2.236 68 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 68 R C -0.028 176.263 176.300 -0.014 0.000 1.036 68 R CA 0.332 56.424 56.100 -0.013 0.000 1.001 68 R CB -0.064 30.230 30.300 -0.011 0.000 0.896 68 R HN 0.387 nan 8.270 nan 0.000 0.464 69 K N 1.430 121.820 120.400 -0.016 0.000 2.412 69 K HA -0.070 4.250 4.320 -0.000 0.000 0.281 69 K C 1.050 177.636 176.600 -0.022 0.000 1.027 69 K CA -0.042 56.234 56.287 -0.018 0.000 0.989 69 K CB 0.745 33.233 32.500 -0.019 0.000 0.935 69 K HN -0.022 nan 8.250 nan 0.000 0.475 70 E N 2.828 123.016 120.200 -0.019 0.000 2.204 70 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 70 E C 0.271 176.853 176.600 -0.030 0.000 0.989 70 E CA 1.370 57.758 56.400 -0.020 0.000 0.824 70 E CB 0.230 29.921 29.700 -0.014 0.000 0.756 70 E HN 0.662 nan 8.360 nan 0.000 0.477 71 D N 0.026 120.406 120.400 -0.034 0.000 2.395 71 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 71 D C 0.316 176.575 176.300 -0.069 0.000 1.146 71 D CA -0.257 53.715 54.000 -0.047 0.000 0.830 71 D CB -0.030 40.749 40.800 -0.036 0.000 0.958 71 D HN 0.022 nan 8.370 nan 0.000 0.501 72 I N 1.453 121.980 120.570 -0.070 0.000 2.362 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 72 I C 0.403 176.445 176.117 -0.125 0.000 0.994 72 I CA -0.478 60.764 61.300 -0.097 0.000 1.158 72 I CB 2.009 39.974 38.000 -0.058 0.000 1.315 72 I HN -0.198 nan 8.210 nan 0.000 0.451 73 D N 4.755 125.025 120.400 -0.217 0.000 2.271 73 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 73 D C 0.626 176.810 176.300 -0.193 0.000 0.967 73 D CA 0.727 54.596 54.000 -0.218 0.000 0.867 73 D CB 1.080 41.686 40.800 -0.324 0.000 0.960 73 D HN 0.609 nan 8.370 nan 0.000 0.509 74 A N -0.141 122.578 122.820 -0.167 0.000 2.605 74 A HA 0.525 4.845 4.320 -0.000 0.000 0.294 74 A C -1.400 176.212 177.584 0.046 0.000 1.062 74 A CA -0.578 51.428 52.037 -0.052 0.000 0.682 74 A CB 1.461 20.483 19.000 0.036 0.000 1.278 74 A HN -0.115 nan 8.150 nan 0.000 0.410 75 V N 1.682 121.610 119.914 0.024 0.000 2.555 75 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 75 V C -0.552 175.564 176.094 0.037 0.000 1.038 75 V CA -0.288 62.035 62.300 0.040 0.000 0.887 75 V CB 1.608 33.435 31.823 0.007 0.000 0.991 75 V HN 0.673 nan 8.190 nan 0.000 0.434 76 I N 3.892 124.481 120.570 0.033 0.000 2.330 76 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 76 I C 0.410 176.519 176.117 -0.013 0.000 1.001 76 I CA -0.328 60.969 61.300 -0.005 0.000 1.193 76 I CB 1.633 39.605 38.000 -0.045 0.000 1.345 76 I HN 0.678 nan 8.210 nan 0.000 0.461 77 A N 8.196 131.006 122.820 -0.018 0.000 2.274 77 A HA 0.810 5.130 4.320 -0.000 0.000 0.309 77 A C -0.449 177.075 177.584 -0.100 0.000 1.226 77 A CA -0.329 51.685 52.037 -0.039 0.000 0.853 77 A CB 0.354 19.349 19.000 -0.008 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.518 78 I N 2.206 122.727 120.570 -0.081 0.000 2.466 78 I HA 0.672 4.842 4.170 -0.000 0.000 0.289 78 I C 0.454 176.530 176.117 -0.069 0.000 1.026 78 I CA -0.249 60.998 61.300 -0.088 0.000 1.078 78 I CB 2.350 40.322 38.000 -0.047 0.000 1.249 78 I HN 0.833 nan 8.210 nan 0.000 0.429 79 G N 4.371 113.115 108.800 -0.093 0.000 2.506 79 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 79 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 79 G C -2.038 172.845 174.900 -0.027 0.000 1.425 79 G CA -0.424 44.659 45.100 -0.029 0.000 0.788 79 G HN 0.257 nan 8.290 nan 0.000 0.490 80 V N 0.816 120.755 119.914 0.042 0.000 2.447 80 V HA 0.482 4.602 4.120 -0.000 0.000 0.292 80 V C -0.304 175.883 176.094 0.155 0.000 1.021 80 V CA -0.457 61.882 62.300 0.065 0.000 0.850 80 V CB 1.196 33.043 31.823 0.041 0.000 1.005 80 V HN 0.606 nan 8.190 nan 0.000 0.426 81 L N 6.094 127.420 121.223 0.171 0.000 2.295 81 L HA 0.645 4.985 4.340 -0.000 0.000 0.285 81 L C -0.597 176.522 176.870 0.416 0.000 1.035 81 L CA -0.282 54.734 54.840 0.292 0.000 0.806 81 L CB 1.671 43.825 42.059 0.159 0.000 1.214 81 L HN 0.479 nan 8.230 nan 0.000 0.426 82 I N 3.147 123.957 120.570 0.401 0.000 2.465 82 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 82 I C 0.062 176.242 176.117 0.105 0.000 1.014 82 I CA -0.687 60.740 61.300 0.212 0.000 1.093 82 I CB 2.012 40.084 38.000 0.120 0.000 1.267 82 I HN 0.578 nan 8.210 nan 0.000 0.431 83 R N 3.673 123.931 120.500 -0.403 0.000 2.570 83 R HA 0.340 4.680 4.340 -0.000 0.000 0.277 83 R C 0.254 176.477 176.300 -0.128 0.000 1.039 83 R CA 0.244 55.995 56.100 -0.580 0.000 1.065 83 R CB 0.664 30.420 30.300 -0.907 0.000 0.964 83 R HN 0.889 nan 8.270 nan 0.000 0.428 84 G N 1.281 110.090 108.800 0.016 0.000 2.782 84 G HA2 0.391 4.351 3.960 -0.000 0.000 0.201 84 G HA3 0.391 4.351 3.960 -0.000 0.000 0.201 84 G C 0.296 175.204 174.900 0.015 0.000 1.374 84 G CA 0.135 45.261 45.100 0.042 0.000 1.039 84 G HN 0.692 nan 8.290 nan 0.000 0.576 85 A N -1.239 121.596 122.820 0.025 0.000 2.016 85 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 85 A C 1.676 179.281 177.584 0.034 0.000 1.162 85 A CA 1.933 53.980 52.037 0.016 0.000 0.662 85 A CB -0.785 18.222 19.000 0.011 0.000 0.812 85 A HN 0.997 nan 8.150 nan 0.000 0.450 86 T N -4.189 110.405 114.554 0.065 0.000 2.922 86 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 86 T C -2.223 172.561 174.700 0.140 0.000 1.005 86 T CA -1.448 60.709 62.100 0.094 0.000 0.982 86 T CB 1.101 70.030 68.868 0.102 0.000 1.158 86 T HN -0.024 nan 8.240 nan 0.000 0.566 87 P HA 0.094 nan 4.420 nan 0.000 0.249 87 P C 0.966 178.402 177.300 0.227 0.000 1.241 87 P CA 0.468 63.662 63.100 0.157 0.000 0.781 87 P CB -0.424 31.383 31.700 0.178 0.000 1.088 88 H N 0.206 119.393 119.070 0.195 0.000 2.289 88 H HA -0.235 4.321 4.556 -0.000 0.000 0.294 88 H C 1.712 177.152 175.328 0.187 0.000 1.095 88 H CA 2.092 58.263 56.048 0.206 0.000 1.256 88 H CB -0.985 28.844 29.762 0.112 0.000 1.359 88 H HN 0.053 nan 8.280 nan 0.000 0.487 89 F N 1.456 121.428 119.950 0.037 0.000 2.087 89 F HA -0.318 4.209 4.527 0.000 0.000 0.299 89 F C 2.035 177.774 175.800 -0.101 0.000 1.100 89 F CA 2.221 60.204 58.000 -0.029 0.000 1.226 89 F CB -0.405 38.618 39.000 0.039 0.000 0.983 89 F HN 0.265 nan 8.300 nan 0.000 0.479 90 D N -0.414 119.981 120.400 -0.008 0.000 2.104 90 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 90 D C 2.135 178.193 176.300 -0.403 0.000 0.994 90 D CA 2.054 55.893 54.000 -0.268 0.000 0.830 90 D CB -0.827 39.738 40.800 -0.390 0.000 0.959 90 D HN 0.398 nan 8.370 nan 0.000 0.452 91 Y N 0.722 120.991 120.300 -0.052 0.000 2.242 91 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 91 Y C 2.418 178.305 175.900 -0.023 0.000 1.137 91 Y CA 0.220 58.302 58.100 -0.031 0.000 1.181 91 Y CB -0.344 38.100 38.460 -0.026 0.000 0.989 91 Y HN -0.028 nan 8.280 nan 0.000 0.527 92 I N -0.037 120.510 120.570 -0.037 0.000 2.163 92 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 92 I C 2.573 178.663 176.117 -0.045 0.000 1.081 92 I CA 1.445 62.763 61.300 0.029 0.000 1.353 92 I CB -1.839 36.081 38.000 -0.133 0.000 1.054 92 I HN 0.162 nan 8.210 nan 0.000 0.407 93 A N 0.358 123.017 122.820 -0.268 0.000 1.908 93 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 93 A C 2.645 180.161 177.584 -0.114 0.000 1.181 93 A CA 2.425 54.304 52.037 -0.263 0.000 0.627 93 A CB -0.931 17.716 19.000 -0.587 0.000 0.818 93 A HN 0.468 nan 8.150 nan 0.000 0.445 94 S N -0.743 114.893 115.700 -0.106 0.000 2.368 94 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 94 S C 1.883 176.468 174.600 -0.024 0.000 1.030 94 S CA 1.661 59.831 58.200 -0.051 0.000 0.999 94 S CB -0.332 62.853 63.200 -0.025 0.000 0.844 94 S HN 0.547 nan 8.310 nan 0.000 0.459 95 E N 0.726 120.934 120.200 0.014 0.000 2.112 95 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 95 E C 2.336 178.862 176.600 -0.123 0.000 0.979 95 E CA 0.818 57.188 56.400 -0.050 0.000 0.814 95 E CB -0.721 28.953 29.700 -0.043 0.000 0.762 95 E HN 0.465 nan 8.360 nan 0.000 0.460 96 V N 2.098 121.968 119.914 -0.074 0.000 2.295 96 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 96 V C 2.622 178.741 176.094 0.043 0.000 1.049 96 V CA 2.116 64.397 62.300 -0.031 0.000 1.024 96 V CB -0.923 30.922 31.823 0.037 0.000 0.648 96 V HN 0.323 nan 8.190 nan 0.000 0.447 97 S N 0.226 115.945 115.700 0.033 0.000 2.355 97 S HA -0.265 4.205 4.470 -0.000 0.000 0.222 97 S C 2.062 176.567 174.600 -0.159 0.000 1.031 97 S CA 1.604 59.715 58.200 -0.148 0.000 0.993 97 S CB -0.491 62.517 63.200 -0.320 0.000 0.859 97 S HN 0.543 nan 8.310 nan 0.000 0.453 98 K N 1.906 122.237 120.400 -0.116 0.000 2.032 98 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 98 K C 2.255 178.799 176.600 -0.093 0.000 1.048 98 K CA 1.748 57.976 56.287 -0.099 0.000 0.927 98 K CB -1.226 31.230 32.500 -0.073 0.000 0.712 98 K HN 0.493 nan 8.250 nan 0.000 0.441 99 G N 1.515 110.255 108.800 -0.101 0.000 2.402 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 99 G C 1.751 176.607 174.900 -0.074 0.000 1.162 99 G CA 0.603 45.640 45.100 -0.105 0.000 0.777 99 G HN 0.254 nan 8.290 nan 0.000 0.539 100 L N 0.691 121.886 121.223 -0.047 0.000 2.046 100 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 100 L C 3.411 180.259 176.870 -0.038 0.000 1.077 100 L CA 1.073 55.905 54.840 -0.014 0.000 0.747 100 L CB -0.415 41.688 42.059 0.073 0.000 0.896 100 L HN 0.299 nan 8.230 nan 0.000 0.432 101 A N 0.188 122.964 122.820 -0.073 0.000 1.902 101 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 101 A C 2.057 179.608 177.584 -0.056 0.000 1.181 101 A CA 1.902 53.892 52.037 -0.079 0.000 0.623 101 A CB -0.558 18.373 19.000 -0.116 0.000 0.818 101 A HN 0.416 nan 8.150 nan 0.000 0.443 102 N N 0.210 118.876 118.700 -0.056 0.000 2.120 102 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 102 N C 1.614 177.103 175.510 -0.036 0.000 1.024 102 N CA 1.338 54.361 53.050 -0.044 0.000 0.852 102 N CB -0.548 37.910 38.487 -0.048 0.000 1.003 102 N HN 0.498 nan 8.380 nan 0.000 0.424 103 L N 0.016 121.216 121.223 -0.039 0.000 2.083 103 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 103 L C 2.452 179.307 176.870 -0.025 0.000 1.083 103 L CA 0.924 55.745 54.840 -0.032 0.000 0.752 103 L CB -0.469 41.569 42.059 -0.035 0.000 0.899 103 L HN 0.158 nan 8.230 nan 0.000 0.433 104 S N -0.001 115.682 115.700 -0.028 0.000 2.368 104 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 104 S C 1.963 176.559 174.600 -0.006 0.000 1.030 104 S CA 1.193 59.377 58.200 -0.028 0.000 0.999 104 S CB -0.148 63.029 63.200 -0.037 0.000 0.844 104 S HN 0.302 nan 8.310 nan 0.000 0.459 105 L N 0.924 122.144 121.223 -0.005 0.000 2.027 105 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 105 L C 2.770 179.645 176.870 0.008 0.000 1.074 105 L CA 1.750 56.594 54.840 0.008 0.000 0.745 105 L CB -0.704 41.353 42.059 -0.003 0.000 0.898 105 L HN 0.454 nan 8.230 nan 0.000 0.433 106 E N 0.927 121.124 120.200 -0.004 0.000 2.077 106 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 106 E C 2.091 178.693 176.600 0.003 0.000 0.989 106 E CA 1.178 57.575 56.400 -0.004 0.000 0.800 106 E CB 0.027 29.720 29.700 -0.012 0.000 0.746 106 E HN 0.482 nan 8.360 nan 0.000 0.452 107 L N 0.072 121.297 121.223 0.003 0.000 2.592 107 L HA 0.206 4.546 4.340 -0.000 0.000 0.227 107 L C 0.272 177.160 176.870 0.031 0.000 1.127 107 L CA -0.058 54.787 54.840 0.008 0.000 0.884 107 L CB -0.070 41.986 42.059 -0.005 0.000 1.065 107 L HN 0.074 nan 8.230 nan 0.000 0.457 108 R N 1.166 121.697 120.500 0.051 0.000 3.188 108 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 108 R C -0.097 176.305 176.300 0.170 0.000 0.918 108 R CA 0.632 56.807 56.100 0.126 0.000 0.629 108 R CB -1.542 28.824 30.300 0.110 0.000 1.087 108 R HN 0.309 nan 8.270 nan 0.000 0.462 109 K N 0.370 120.788 120.400 0.030 0.000 2.543 109 K HA 0.391 4.711 4.320 -0.000 0.000 0.255 109 K C -2.868 173.582 176.600 -0.250 0.000 0.934 109 K CA -2.243 53.973 56.287 -0.118 0.000 0.810 109 K CB 2.175 34.638 32.500 -0.062 0.000 1.315 109 K HN -0.271 nan 8.250 nan 0.000 0.433 110 P HA 0.153 nan 4.420 nan 0.000 0.267 110 P C -0.977 176.225 177.300 -0.163 0.000 1.205 110 P CA 0.128 63.011 63.100 -0.362 0.000 0.765 110 P CB 0.383 31.815 31.700 -0.447 0.000 0.828 111 I N 2.652 123.165 120.570 -0.095 0.000 2.447 111 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 111 I C 0.454 176.575 176.117 0.007 0.000 1.023 111 I CA -0.576 60.705 61.300 -0.031 0.000 1.083 111 I CB 2.129 40.121 38.000 -0.014 0.000 1.245 111 I HN 0.277 nan 8.210 nan 0.000 0.434 112 T N 1.941 116.510 114.554 0.025 0.000 2.943 112 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 112 T C -0.654 174.122 174.700 0.127 0.000 1.015 112 T CA -0.539 61.595 62.100 0.057 0.000 1.042 112 T CB 2.018 70.895 68.868 0.015 0.000 1.055 112 T HN 0.269 nan 8.240 nan 0.000 0.500 113 F N 2.021 121.956 119.950 -0.025 0.000 2.300 113 F HA 0.599 5.126 4.527 -0.000 0.000 0.364 113 F C 0.759 176.556 175.800 -0.005 0.000 1.090 113 F CA -1.320 56.669 58.000 -0.017 0.000 1.200 113 F CB 0.254 39.244 39.000 -0.016 0.000 1.493 113 F HN 0.860 nan 8.300 nan 0.000 0.518 114 G N 4.566 113.224 108.800 -0.236 0.000 3.949 114 G HA2 0.391 4.351 3.960 -0.000 0.000 0.295 114 G HA3 0.391 4.351 3.960 -0.000 0.000 0.295 114 G C -0.825 173.868 174.900 -0.344 0.000 1.286 114 G CA -0.123 44.850 45.100 -0.212 0.000 1.171 114 G HN 0.330 nan 8.290 nan 0.000 0.586 115 V N 1.692 121.178 119.914 -0.714 0.000 2.347 115 V HA 0.348 4.468 4.120 -0.000 0.000 0.280 115 V C 0.223 176.084 176.094 -0.387 0.000 1.021 115 V CA -0.823 61.099 62.300 -0.631 0.000 0.847 115 V CB 1.512 32.778 31.823 -0.927 0.000 0.990 115 V HN 0.247 nan 8.190 nan 0.000 0.444 116 I N 4.738 125.219 120.570 -0.148 0.000 2.441 116 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 116 I C 0.571 176.722 176.117 0.057 0.000 1.049 116 I CA 0.274 61.560 61.300 -0.023 0.000 1.381 116 I CB 1.548 39.552 38.000 0.006 0.000 1.409 116 I HN 0.741 nan 8.210 nan 0.000 0.523 117 T N 3.404 118.041 114.554 0.138 0.000 3.150 117 T HA 0.737 5.087 4.350 -0.000 0.000 0.383 117 T C -0.418 174.495 174.700 0.355 0.000 1.313 117 T CA -0.744 61.524 62.100 0.281 0.000 1.235 117 T CB 0.874 69.875 68.868 0.223 0.000 1.088 117 T HN 0.587 nan 8.240 nan 0.000 0.556 118 A N 1.994 124.996 122.820 0.304 0.000 2.325 118 A HA 0.659 4.979 4.320 -0.000 0.000 0.333 118 A C 0.793 178.324 177.584 -0.088 0.000 1.155 118 A CA -0.750 51.345 52.037 0.097 0.000 0.814 118 A CB 0.856 19.882 19.000 0.043 0.000 1.206 118 A HN 0.615 nan 8.150 nan 0.000 0.482 119 D N 0.315 120.631 120.400 -0.139 0.000 2.234 119 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 119 D C 0.966 177.160 176.300 -0.178 0.000 0.962 119 D CA 2.112 55.965 54.000 -0.245 0.000 0.855 119 D CB 0.181 40.889 40.800 -0.154 0.000 0.951 119 D HN 0.738 nan 8.370 nan 0.000 0.500 120 T N -2.475 112.016 114.554 -0.104 0.000 2.906 120 T HA 0.309 4.659 4.350 -0.000 0.000 0.295 120 T C 0.852 175.521 174.700 -0.051 0.000 1.075 120 T CA -0.860 61.196 62.100 -0.074 0.000 1.005 120 T CB 2.023 70.853 68.868 -0.064 0.000 1.136 120 T HN -0.176 nan 8.240 nan 0.000 0.498 121 L N 0.970 122.169 121.223 -0.040 0.000 2.079 121 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 121 L C 2.518 179.362 176.870 -0.043 0.000 1.081 121 L CA 2.271 57.090 54.840 -0.034 0.000 0.752 121 L CB -0.982 41.057 42.059 -0.033 0.000 0.896 121 L HN 0.995 nan 8.230 nan 0.000 0.433 122 E N -0.927 119.244 120.200 -0.048 0.000 2.058 122 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 122 E C 2.154 178.708 176.600 -0.076 0.000 0.997 122 E CA 1.596 57.963 56.400 -0.054 0.000 0.801 122 E CB -0.179 29.492 29.700 -0.049 0.000 0.746 122 E HN 0.689 nan 8.360 nan 0.000 0.450 123 Q N -0.250 119.499 119.800 -0.086 0.000 2.135 123 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 123 Q C 2.120 178.066 176.000 -0.089 0.000 0.981 123 Q CA 1.396 57.130 55.803 -0.116 0.000 0.856 123 Q CB -0.127 28.558 28.738 -0.088 0.000 0.902 123 Q HN 0.379 nan 8.270 nan 0.000 0.425 124 A N 0.704 123.494 122.820 -0.049 0.000 1.898 124 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 124 A C 2.007 179.568 177.584 -0.039 0.000 1.181 124 A CA 1.022 53.042 52.037 -0.028 0.000 0.620 124 A CB -0.551 18.444 19.000 -0.009 0.000 0.819 124 A HN 0.304 nan 8.150 nan 0.000 0.442 125 I N -0.239 120.303 120.570 -0.047 0.000 2.208 125 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 125 I C 2.435 178.530 176.117 -0.037 0.000 1.097 125 I CA 1.679 62.953 61.300 -0.042 0.000 1.363 125 I CB -0.517 37.457 38.000 -0.042 0.000 1.051 125 I HN 0.422 nan 8.210 nan 0.000 0.413 126 E N 0.630 120.793 120.200 -0.062 0.000 2.118 126 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 126 E C 2.018 178.613 176.600 -0.008 0.000 0.992 126 E CA 1.117 57.482 56.400 -0.057 0.000 0.804 126 E CB -0.069 29.482 29.700 -0.249 0.000 0.741 126 E HN 0.451 nan 8.360 nan 0.000 0.458 127 R N -0.455 120.029 120.500 -0.028 0.000 2.317 127 R HA 0.199 4.539 4.340 -0.000 0.000 0.208 127 R C 0.408 176.719 176.300 0.017 0.000 0.914 127 R CA 0.209 56.319 56.100 0.016 0.000 1.060 127 R CB 0.802 31.104 30.300 0.004 0.000 1.015 127 R HN -0.064 nan 8.270 nan 0.000 0.498 128 A N 0.360 123.182 122.820 0.003 0.000 3.041 128 A HA 0.489 4.809 4.320 -0.000 0.000 0.307 128 A C 0.741 178.325 177.584 0.000 0.000 1.116 128 A CA 0.013 52.051 52.037 0.001 0.000 1.001 128 A CB 0.037 19.028 19.000 -0.014 0.000 1.112 128 A HN 0.293 nan 8.150 nan 0.000 0.556 129 G N -0.407 108.395 108.800 0.004 0.000 2.138 129 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.193 129 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.193 129 G C 0.523 175.414 174.900 -0.014 0.000 0.998 129 G CA 0.862 45.956 45.100 -0.010 0.000 0.668 129 G HN 1.555 nan 8.290 nan 0.000 0.516 130 T N -2.558 111.996 114.554 -0.000 0.000 2.061 130 T HA 0.520 4.870 4.350 -0.000 0.000 0.190 130 T C 1.818 176.537 174.700 0.032 0.000 0.781 130 T CA 0.802 62.905 62.100 0.006 0.000 1.192 130 T CB 0.259 69.130 68.868 0.005 0.000 2.891 130 T HN 0.517 nan 8.240 nan 0.000 0.450 131 K N 0.493 120.940 120.400 0.078 0.000 2.365 131 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 131 K C 0.759 177.445 176.600 0.144 0.000 1.045 131 K CA 1.154 57.502 56.287 0.102 0.000 0.962 131 K CB -0.380 32.193 32.500 0.121 0.000 0.759 131 K HN 0.560 nan 8.250 nan 0.000 0.469 132 H N 0.384 119.441 119.070 -0.023 0.000 2.488 132 H HA 0.330 4.886 4.556 -0.000 0.000 0.294 132 H C 0.553 175.868 175.328 -0.022 0.000 1.088 132 H CA 0.360 56.398 56.048 -0.017 0.000 1.086 132 H CB 0.711 30.471 29.762 -0.004 0.000 1.569 132 H HN 0.571 nan 8.280 nan 0.000 0.548 133 G N 0.825 109.655 108.800 0.050 0.000 2.568 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 133 G C -0.657 174.250 174.900 0.012 0.000 1.321 133 G CA -0.395 44.699 45.100 -0.010 0.000 0.893 133 G HN 0.483 nan 8.290 nan 0.000 0.569 134 N N 0.266 118.979 118.700 0.021 0.000 2.519 134 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 134 N C 0.969 176.546 175.510 0.112 0.000 1.079 134 N CA -0.688 52.398 53.050 0.060 0.000 0.878 134 N CB 1.390 39.914 38.487 0.063 0.000 1.375 134 N HN 0.435 nan 8.380 nan 0.000 0.514 135 K N 1.853 122.298 120.400 0.075 0.000 2.283 135 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 135 K C 1.570 178.205 176.600 0.059 0.000 1.048 135 K CA 0.821 57.147 56.287 0.066 0.000 0.948 135 K CB -0.212 32.301 32.500 0.022 0.000 0.742 135 K HN 0.690 nan 8.250 nan 0.000 0.458 136 G N -0.136 108.701 108.800 0.062 0.000 2.404 136 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 136 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 136 G C 1.501 176.443 174.900 0.070 0.000 1.174 136 G CA 0.342 45.465 45.100 0.038 0.000 0.780 136 G HN 0.349 nan 8.290 nan 0.000 0.537 137 W N 1.448 122.723 121.300 -0.042 0.000 2.338 137 W HA -0.071 4.589 4.660 0.000 0.000 0.304 137 W C 2.676 179.165 176.519 -0.050 0.000 1.212 137 W CA 1.760 59.080 57.345 -0.041 0.000 1.264 137 W CB 0.159 29.610 29.460 -0.015 0.000 1.142 137 W HN 0.333 nan 8.180 nan 0.000 0.512 138 E N -0.595 119.787 120.200 0.302 0.000 2.072 138 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 138 E C 2.279 178.895 176.600 0.027 0.000 0.985 138 E CA 1.201 57.718 56.400 0.194 0.000 0.801 138 E CB -0.552 29.251 29.700 0.172 0.000 0.750 138 E HN 0.289 nan 8.360 nan 0.000 0.452 139 A N 1.393 124.213 122.820 -0.001 0.000 1.969 139 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 139 A C 2.343 179.849 177.584 -0.130 0.000 1.169 139 A CA 1.504 53.516 52.037 -0.042 0.000 0.635 139 A CB -0.462 18.516 19.000 -0.036 0.000 0.810 139 A HN 0.281 nan 8.150 nan 0.000 0.445 140 A N -0.551 122.138 122.820 -0.219 0.000 1.898 140 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 140 A C 2.090 179.399 177.584 -0.458 0.000 1.181 140 A CA 1.568 53.367 52.037 -0.396 0.000 0.620 140 A CB -0.567 18.137 19.000 -0.494 0.000 0.819 140 A HN 0.574 nan 8.150 nan 0.000 0.442 141 L N 0.008 120.958 121.223 -0.456 0.000 2.083 141 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 141 L C 2.540 179.262 176.870 -0.246 0.000 1.083 141 L CA 2.389 56.954 54.840 -0.458 0.000 0.752 141 L CB -0.479 41.348 42.059 -0.386 0.000 0.899 141 L HN 0.297 nan 8.230 nan 0.000 0.433 142 S N -0.469 115.145 115.700 -0.144 0.000 2.382 142 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 142 S C 2.065 176.625 174.600 -0.065 0.000 1.027 142 S CA 1.052 59.210 58.200 -0.070 0.000 0.991 142 S CB -0.500 62.684 63.200 -0.026 0.000 0.823 142 S HN 0.651 nan 8.310 nan 0.000 0.469 143 A N 1.341 124.110 122.820 -0.085 0.000 1.930 143 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 143 A C 2.028 179.690 177.584 0.130 0.000 1.175 143 A CA 0.913 52.955 52.037 0.008 0.000 0.627 143 A CB -0.641 18.372 19.000 0.021 0.000 0.815 143 A HN 0.469 nan 8.150 nan 0.000 0.443 144 I N -0.447 120.121 120.570 -0.004 0.000 2.163 144 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 144 I C 2.581 178.729 176.117 0.052 0.000 1.085 144 I CA 2.011 63.363 61.300 0.086 0.000 1.347 144 I CB -0.350 37.557 38.000 -0.155 0.000 1.044 144 I HN 0.544 nan 8.210 nan 0.000 0.408 145 E N 0.733 120.924 120.200 -0.015 0.000 2.051 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 145 E C 2.362 178.992 176.600 0.050 0.000 0.991 145 E CA 1.349 57.757 56.400 0.014 0.000 0.799 145 E CB 0.087 29.787 29.700 0.000 0.000 0.748 145 E HN 0.278 nan 8.360 nan 0.000 0.449 146 M N 0.251 119.865 119.600 0.023 0.000 2.175 146 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 146 M C 2.406 178.700 176.300 -0.011 0.000 1.063 146 M CA 1.330 56.628 55.300 -0.004 0.000 1.119 146 M CB -0.984 31.540 32.600 -0.125 0.000 1.377 146 M HN 0.242 nan 8.290 nan 0.000 0.415 147 A N 0.660 123.478 122.820 -0.003 0.000 1.902 147 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 147 A C 2.002 179.629 177.584 0.072 0.000 1.181 147 A CA 2.061 54.095 52.037 -0.005 0.000 0.623 147 A CB -1.122 17.843 19.000 -0.059 0.000 0.818 147 A HN 0.605 nan 8.150 nan 0.000 0.443 148 N N -0.588 118.161 118.700 0.083 0.000 2.142 148 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 148 N C 1.663 177.254 175.510 0.135 0.000 1.023 148 N CA 1.144 54.248 53.050 0.091 0.000 0.852 148 N CB -0.220 38.313 38.487 0.076 0.000 0.998 148 N HN 0.413 nan 8.380 nan 0.000 0.424 149 L N 0.193 121.521 121.223 0.175 0.000 2.012 149 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 149 L C 1.426 178.459 176.870 0.272 0.000 1.073 149 L CA 1.719 56.698 54.840 0.232 0.000 0.748 149 L CB -0.632 41.592 42.059 0.275 0.000 0.891 149 L HN 0.079 nan 8.230 nan 0.000 0.431 150 F N 0.236 120.198 119.950 0.020 0.000 2.502 150 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 150 F C 2.260 178.066 175.800 0.011 0.000 1.111 150 F CA 0.818 58.819 58.000 0.002 0.000 1.445 150 F CB -0.633 38.358 39.000 -0.014 0.000 1.081 150 F HN 0.130 nan 8.300 nan 0.000 0.558 151 K N -0.284 120.216 120.400 0.167 0.000 2.152 151 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 151 K C 2.080 178.725 176.600 0.075 0.000 1.048 151 K CA 1.788 58.130 56.287 0.092 0.000 0.933 151 K CB -0.279 32.263 32.500 0.070 0.000 0.721 151 K HN 0.333 nan 8.250 nan 0.000 0.447 152 S N -0.139 115.622 115.700 0.103 0.000 2.514 152 S HA 0.029 4.499 4.470 -0.000 0.000 0.223 152 S C 1.766 176.440 174.600 0.123 0.000 1.046 152 S CA -0.231 58.054 58.200 0.142 0.000 0.914 152 S CB -0.021 63.299 63.200 0.201 0.000 0.807 152 S HN 0.113 nan 8.310 nan 0.000 0.497 153 L N 1.659 122.848 121.223 -0.056 0.000 2.209 153 L HA 0.422 4.762 4.340 -0.000 0.000 0.207 153 L C 1.066 177.670 176.870 -0.444 0.000 1.094 153 L CA 0.973 55.573 54.840 -0.401 0.000 0.790 153 L CB -0.498 41.205 42.059 -0.592 0.000 0.932 153 L HN 0.249 nan 8.230 nan 0.000 0.447 154 R N 0.000 120.256 120.500 -0.407 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.889 56.100 -0.351 0.000 0.921 154 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535