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 1khy_1_B DATA FIRST_RESID 3 DATA SEQUENCE LDRLTNKFQL ALADAQSLAL GHDNQFIEPL HLXSALLNQE GGSVSPLLTS DATA SEQUENCE AGINAGQLRT DINQALNRLP QVXXXXXXXQ PSQDLVRVLN LCDKLAQKRG DATA SEQUENCE DNFISSELFV LAALESRGTL ADILKAAGAT TANITQAIEQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 3 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 4 D N 0.437 120.859 120.400 0.037 0.000 2.392 4 D HA -0.021 4.619 4.640 -0.001 0.000 0.228 4 D C 1.383 177.791 176.300 0.179 0.000 1.003 4 D CA 0.431 54.481 54.000 0.083 0.000 0.917 4 D CB 0.328 41.184 40.800 0.092 0.000 0.890 4 D HN 0.301 nan 8.370 nan 0.000 0.532 5 R N 0.154 120.734 120.500 0.135 0.000 2.148 5 R HA 0.080 4.419 4.340 -0.001 0.000 0.223 5 R C 1.070 177.526 176.300 0.259 0.000 1.088 5 R CA 0.190 56.400 56.100 0.182 0.000 0.985 5 R CB -0.027 30.320 30.300 0.078 0.000 0.880 5 R HN 0.241 nan 8.270 nan 0.000 0.451 6 L N 1.442 122.750 121.223 0.142 0.000 2.418 6 L HA 0.137 4.477 4.340 -0.001 0.000 0.265 6 L C 1.000 177.950 176.870 0.134 0.000 1.143 6 L CA -0.481 54.440 54.840 0.136 0.000 0.809 6 L CB 0.835 42.848 42.059 -0.077 0.000 1.124 6 L HN 0.080 nan 8.230 nan 0.000 0.456 7 T N -1.886 112.779 114.554 0.186 0.000 2.802 7 T HA 0.036 4.385 4.350 -0.001 0.000 0.305 7 T C 0.872 175.581 174.700 0.016 0.000 1.053 7 T CA -0.373 61.744 62.100 0.027 0.000 1.058 7 T CB 0.658 69.571 68.868 0.074 0.000 0.988 7 T HN 0.560 nan 8.240 nan 0.000 0.539 8 N N 0.436 119.097 118.700 -0.064 0.000 2.104 8 N HA -0.088 4.652 4.740 -0.001 0.000 0.190 8 N C 1.917 177.437 175.510 0.017 0.000 1.024 8 N CA 1.330 54.357 53.050 -0.038 0.000 0.853 8 N CB -0.202 38.247 38.487 -0.065 0.000 1.008 8 N HN 0.621 nan 8.380 nan 0.000 0.424 9 K N -0.357 120.059 120.400 0.027 0.000 2.063 9 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 9 K C 1.876 178.546 176.600 0.117 0.000 1.048 9 K CA 1.031 57.343 56.287 0.041 0.000 0.928 9 K CB -0.315 32.191 32.500 0.010 0.000 0.713 9 K HN 0.265 nan 8.250 nan 0.000 0.442 10 F N 2.025 121.953 119.950 -0.037 0.000 2.146 10 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 10 F C 2.419 178.187 175.800 -0.054 0.000 1.096 10 F CA 0.976 58.949 58.000 -0.045 0.000 1.275 10 F CB 0.187 39.175 39.000 -0.020 0.000 1.008 10 F HN 0.133 nan 8.300 nan 0.000 0.480 11 Q N 0.452 120.322 119.800 0.116 0.000 2.084 11 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 11 Q C 2.231 178.238 176.000 0.012 0.000 0.978 11 Q CA 1.579 57.378 55.803 -0.008 0.000 0.844 11 Q CB -0.196 28.528 28.738 -0.023 0.000 0.898 11 Q HN 0.501 nan 8.270 nan 0.000 0.426 12 L N 0.093 121.337 121.223 0.035 0.000 2.083 12 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 12 L C 2.461 179.348 176.870 0.029 0.000 1.083 12 L CA 0.976 55.828 54.840 0.021 0.000 0.752 12 L CB -0.543 41.526 42.059 0.017 0.000 0.899 12 L HN 0.237 nan 8.230 nan 0.000 0.433 13 A N -0.328 122.530 122.820 0.063 0.000 1.969 13 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 13 A C 2.161 179.766 177.584 0.034 0.000 1.169 13 A CA 1.222 53.292 52.037 0.056 0.000 0.635 13 A CB -0.501 18.548 19.000 0.081 0.000 0.810 13 A HN 0.317 nan 8.150 nan 0.000 0.445 14 L N -0.294 120.940 121.223 0.019 0.000 2.093 14 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 14 L C 2.605 179.457 176.870 -0.030 0.000 1.085 14 L CA 2.005 56.820 54.840 -0.042 0.000 0.755 14 L CB -0.704 41.283 42.059 -0.120 0.000 0.904 14 L HN 0.324 nan 8.230 nan 0.000 0.435 15 A N -0.922 121.885 122.820 -0.021 0.000 1.930 15 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 15 A C 2.077 179.654 177.584 -0.012 0.000 1.175 15 A CA 1.738 53.763 52.037 -0.020 0.000 0.627 15 A CB -0.883 18.107 19.000 -0.016 0.000 0.815 15 A HN 0.557 nan 8.150 nan 0.000 0.443 16 D N -0.323 120.077 120.400 0.001 0.000 2.144 16 D HA 0.008 4.647 4.640 -0.001 0.000 0.200 16 D C 2.008 178.319 176.300 0.018 0.000 0.978 16 D CA 1.403 55.409 54.000 0.010 0.000 0.833 16 D CB -0.167 40.645 40.800 0.019 0.000 0.961 16 D HN 0.324 nan 8.370 nan 0.000 0.470 17 A N 0.211 123.043 122.820 0.020 0.000 1.940 17 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 17 A C 2.182 179.748 177.584 -0.030 0.000 1.176 17 A CA 1.873 53.935 52.037 0.041 0.000 0.631 17 A CB -0.881 18.146 19.000 0.044 0.000 0.814 17 A HN 0.435 nan 8.150 nan 0.000 0.446 18 Q N -0.272 119.501 119.800 -0.045 0.000 2.084 18 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 18 Q C 2.138 178.095 176.000 -0.071 0.000 0.978 18 Q CA 1.834 57.591 55.803 -0.076 0.000 0.844 18 Q CB -0.152 28.555 28.738 -0.051 0.000 0.898 18 Q HN 0.595 nan 8.270 nan 0.000 0.426 19 S N 0.682 116.360 115.700 -0.036 0.000 2.383 19 S HA -0.079 4.390 4.470 -0.001 0.000 0.227 19 S C 1.861 176.454 174.600 -0.012 0.000 1.026 19 S CA 0.830 59.014 58.200 -0.025 0.000 0.981 19 S CB -0.137 63.055 63.200 -0.013 0.000 0.818 19 S HN 0.357 nan 8.310 nan 0.000 0.472 20 L N 0.958 122.194 121.223 0.021 0.000 2.056 20 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 20 L C 2.803 179.748 176.870 0.124 0.000 1.078 20 L CA 1.166 56.077 54.840 0.118 0.000 0.749 20 L CB -0.692 41.508 42.059 0.235 0.000 0.901 20 L HN 0.325 nan 8.230 nan 0.000 0.433 21 A N 0.229 122.967 122.820 -0.136 0.000 1.877 21 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 21 A C 2.238 179.785 177.584 -0.062 0.000 1.186 21 A CA 1.388 53.240 52.037 -0.309 0.000 0.620 21 A CB -0.711 17.937 19.000 -0.587 0.000 0.822 21 A HN 0.335 nan 8.150 nan 0.000 0.443 22 L N -0.706 120.477 121.223 -0.067 0.000 2.017 22 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 22 L C 2.812 179.670 176.870 -0.020 0.000 1.073 22 L CA 1.222 56.037 54.840 -0.042 0.000 0.745 22 L CB -0.914 41.117 42.059 -0.047 0.000 0.894 22 L HN 0.499 nan 8.230 nan 0.000 0.432 23 G N -1.860 106.923 108.800 -0.029 0.000 2.470 23 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 23 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 23 G C 1.319 176.149 174.900 -0.117 0.000 1.121 23 G CA 0.428 45.480 45.100 -0.080 0.000 0.766 23 G HN 0.413 nan 8.290 nan 0.000 0.553 24 H N 0.241 119.327 119.070 0.028 0.000 2.586 24 H HA 0.100 4.655 4.556 -0.001 0.000 0.273 24 H C 0.382 175.730 175.328 0.033 0.000 0.997 24 H CA 0.398 56.475 56.048 0.050 0.000 1.177 24 H CB 0.591 30.419 29.762 0.111 0.000 1.471 24 H HN 0.238 nan 8.280 nan 0.000 0.538 25 D N 1.151 121.611 120.400 0.100 0.000 2.800 25 D HA -0.167 4.472 4.640 -0.001 0.000 0.232 25 D C -0.366 175.965 176.300 0.051 0.000 1.137 25 D CA 0.420 54.449 54.000 0.048 0.000 0.718 25 D CB -1.470 39.353 40.800 0.038 0.000 1.084 25 D HN 0.389 nan 8.370 nan 0.000 0.432 26 N N 0.532 119.273 118.700 0.067 0.000 2.509 26 N HA 0.131 4.870 4.740 -0.001 0.000 0.287 26 N C 1.340 176.827 175.510 -0.040 0.000 1.121 26 N CA -0.268 52.821 53.050 0.066 0.000 0.977 26 N CB 1.228 39.821 38.487 0.175 0.000 1.167 26 N HN 0.237 nan 8.380 nan 0.000 0.476 27 Q N 0.694 120.440 119.800 -0.091 0.000 2.123 27 Q HA 0.059 4.399 4.340 -0.001 0.000 0.199 27 Q C -0.536 175.110 176.000 -0.589 0.000 0.966 27 Q CA 1.333 56.908 55.803 -0.379 0.000 0.845 27 Q CB 0.259 28.692 28.738 -0.508 0.000 0.907 27 Q HN 0.532 nan 8.270 nan 0.000 0.439 28 F N -0.755 119.210 119.950 0.025 0.000 2.640 28 F HA 0.462 4.989 4.527 -0.001 0.000 0.324 28 F C -0.471 175.325 175.800 -0.007 0.000 1.077 28 F CA -1.257 56.752 58.000 0.016 0.000 0.965 28 F CB 1.224 40.252 39.000 0.046 0.000 1.351 28 F HN -0.229 nan 8.300 nan 0.000 0.487 29 I N 2.234 122.928 120.570 0.208 0.000 2.297 29 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 29 I C -0.253 176.037 176.117 0.288 0.000 1.033 29 I CA -0.398 60.959 61.300 0.095 0.000 1.253 29 I CB 0.551 38.566 38.000 0.026 0.000 1.396 29 I HN 0.449 nan 8.210 nan 0.000 0.476 30 E N 8.248 128.776 120.200 0.546 0.000 2.250 30 E HA 0.295 4.644 4.350 -0.001 0.000 0.265 30 E C -1.663 175.088 176.600 0.252 0.000 1.033 30 E CA -1.893 54.688 56.400 0.302 0.000 0.888 30 E CB 0.958 30.774 29.700 0.193 0.000 1.151 30 E HN 0.278 nan 8.360 nan 0.000 0.412 31 P HA -0.130 nan 4.420 nan 0.000 0.219 31 P C 1.524 179.005 177.300 0.301 0.000 1.146 31 P CA 1.092 64.402 63.100 0.349 0.000 0.808 31 P CB 0.265 32.144 31.700 0.299 0.000 0.779 32 L N -0.952 120.341 121.223 0.116 0.000 2.042 32 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 32 L C 2.964 179.830 176.870 -0.006 0.000 1.076 32 L CA 1.519 56.363 54.840 0.006 0.000 0.749 32 L CB -1.113 40.858 42.059 -0.147 0.000 0.893 32 L HN 0.118 nan 8.230 nan 0.000 0.432 33 H N -0.713 118.409 119.070 0.087 0.000 2.353 33 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 33 H C 1.148 176.504 175.328 0.046 0.000 1.090 33 H CA 0.659 56.747 56.048 0.067 0.000 1.327 33 H CB -0.193 29.609 29.762 0.066 0.000 1.383 33 H HN 0.116 nan 8.280 nan 0.000 0.508 37 A N 2.107 124.963 122.820 0.061 0.000 1.933 37 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 37 A C 1.929 179.525 177.584 0.021 0.000 1.175 37 A CA 1.598 53.660 52.037 0.042 0.000 0.628 37 A CB -0.834 18.190 19.000 0.040 0.000 0.814 37 A HN 0.562 nan 8.150 nan 0.000 0.444 38 L N -0.850 120.376 121.223 0.005 0.000 2.093 38 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 38 L C 2.385 179.258 176.870 0.004 0.000 1.085 38 L CA 0.848 55.678 54.840 -0.016 0.000 0.755 38 L CB -0.398 41.633 42.059 -0.048 0.000 0.904 38 L HN 0.346 nan 8.230 nan 0.000 0.435 39 L N -0.414 120.824 121.223 0.026 0.000 2.291 39 L HA -0.140 4.199 4.340 -0.001 0.000 0.214 39 L C 1.741 178.623 176.870 0.020 0.000 1.120 39 L CA 0.728 55.583 54.840 0.025 0.000 0.799 39 L CB -0.339 41.742 42.059 0.036 0.000 0.925 39 L HN 0.303 nan 8.230 nan 0.000 0.446 40 N N -0.457 118.256 118.700 0.022 0.000 2.280 40 N HA -0.055 4.685 4.740 -0.001 0.000 0.192 40 N C 0.556 176.073 175.510 0.013 0.000 1.109 40 N CA 0.005 53.067 53.050 0.020 0.000 0.855 40 N CB 0.353 38.858 38.487 0.029 0.000 0.974 40 N HN 0.203 nan 8.380 nan 0.000 0.482 41 Q N 1.179 120.983 119.800 0.007 0.000 2.294 41 Q HA 0.017 4.357 4.340 -0.001 0.000 0.257 41 Q C -0.683 175.316 176.000 -0.001 0.000 0.955 41 Q CA -0.411 55.393 55.803 0.002 0.000 0.936 41 Q CB 0.572 29.308 28.738 -0.003 0.000 1.188 41 Q HN 0.188 nan 8.270 nan 0.000 0.420 42 E N 2.876 123.076 120.200 0.000 0.000 2.344 42 E HA 0.083 4.433 4.350 -0.001 0.000 0.270 42 E C 0.397 176.994 176.600 -0.004 0.000 1.021 42 E CA 1.152 57.552 56.400 -0.001 0.000 0.887 42 E CB 0.589 30.289 29.700 -0.000 0.000 0.997 42 E HN 0.940 nan 8.360 nan 0.000 0.429 43 G N 3.180 111.976 108.800 -0.005 0.000 2.199 43 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.254 43 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.254 43 G C 0.610 175.503 174.900 -0.012 0.000 0.982 43 G CA 0.176 45.272 45.100 -0.008 0.000 0.632 43 G HN 0.843 nan 8.290 nan 0.000 0.529 44 G N 0.067 108.859 108.800 -0.014 0.000 2.569 44 G HA2 0.534 4.494 3.960 -0.001 0.000 0.249 44 G HA3 0.534 4.494 3.960 -0.001 0.000 0.249 44 G C 1.130 176.015 174.900 -0.025 0.000 1.216 44 G CA 0.983 46.068 45.100 -0.025 0.000 0.845 44 G HN 1.313 nan 8.290 nan 0.000 0.568 45 S N 0.073 115.751 115.700 -0.038 0.000 2.524 45 S HA -0.006 4.464 4.470 -0.001 0.000 0.216 45 S C 2.019 176.602 174.600 -0.029 0.000 0.987 45 S CA 0.554 58.735 58.200 -0.031 0.000 0.909 45 S CB 0.334 63.512 63.200 -0.036 0.000 0.781 45 S HN 0.257 nan 8.310 nan 0.000 0.521 46 V N 2.224 122.118 119.914 -0.034 0.000 2.307 46 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 46 V C 2.823 178.915 176.094 -0.002 0.000 1.045 46 V CA 2.215 64.505 62.300 -0.016 0.000 1.024 46 V CB -1.129 30.689 31.823 -0.008 0.000 0.651 46 V HN 0.537 nan 8.190 nan 0.000 0.449 47 S N 0.436 116.135 115.700 -0.001 0.000 2.348 47 S HA -0.108 4.361 4.470 -0.001 0.000 0.221 47 S C 0.150 174.750 174.600 -0.000 0.000 1.033 47 S CA 2.035 60.237 58.200 0.003 0.000 1.010 47 S CB -1.361 61.842 63.200 0.003 0.000 0.891 47 S HN 0.585 nan 8.310 nan 0.000 0.442 48 P HA -0.073 nan 4.420 nan 0.000 0.217 48 P C 1.694 178.991 177.300 -0.004 0.000 1.150 48 P CA 0.835 63.933 63.100 -0.004 0.000 0.832 48 P CB -0.095 31.602 31.700 -0.005 0.000 0.787 49 L N -0.267 120.952 121.223 -0.006 0.000 1.989 49 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 49 L C 2.675 179.542 176.870 -0.004 0.000 1.071 49 L CA 1.785 56.621 54.840 -0.006 0.000 0.749 49 L CB -1.426 40.628 42.059 -0.009 0.000 0.890 49 L HN -0.197 nan 8.230 nan 0.000 0.431 50 L N -1.192 120.030 121.223 -0.002 0.000 2.046 50 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 50 L C 2.397 179.266 176.870 -0.002 0.000 1.077 50 L CA 1.870 56.709 54.840 -0.001 0.000 0.747 50 L CB -1.071 40.990 42.059 0.003 0.000 0.896 50 L HN 0.304 nan 8.230 nan 0.000 0.432 51 T N -0.764 113.789 114.554 -0.001 0.000 2.746 51 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 51 T C 2.083 176.782 174.700 -0.002 0.000 1.039 51 T CA 1.630 63.730 62.100 -0.001 0.000 1.142 51 T CB -0.277 68.591 68.868 -0.000 0.000 0.866 51 T HN 0.558 nan 8.240 nan 0.000 0.444 52 S N 1.601 117.299 115.700 -0.002 0.000 2.442 52 S HA 0.064 4.534 4.470 -0.001 0.000 0.236 52 S C 2.020 176.618 174.600 -0.003 0.000 1.007 52 S CA 0.803 59.002 58.200 -0.003 0.000 0.965 52 S CB -0.351 62.848 63.200 -0.003 0.000 0.773 52 S HN 0.490 nan 8.310 nan 0.000 0.504 53 A N 0.241 123.059 122.820 -0.004 0.000 2.308 53 A HA 0.624 4.944 4.320 -0.001 0.000 0.217 53 A C 1.615 179.196 177.584 -0.004 0.000 1.216 53 A CA 0.360 52.394 52.037 -0.005 0.000 0.864 53 A CB -0.862 18.134 19.000 -0.006 0.000 0.902 53 A HN 1.515 nan 8.150 nan 0.000 0.499 54 G N -0.661 108.137 108.800 -0.003 0.000 2.141 54 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.242 54 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.242 54 G C 0.044 174.943 174.900 -0.003 0.000 0.982 54 G CA 0.222 45.320 45.100 -0.003 0.000 0.662 54 G HN 0.463 nan 8.290 nan 0.000 0.527 55 I N 1.122 121.691 120.570 -0.003 0.000 2.342 55 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 55 I C 0.496 176.613 176.117 -0.000 0.000 1.010 55 I CA -0.851 60.448 61.300 -0.002 0.000 1.308 55 I CB 1.132 39.130 38.000 -0.003 0.000 1.400 55 I HN 0.056 nan 8.210 nan 0.000 0.488 56 N N 5.418 124.118 118.700 0.001 0.000 2.400 56 N HA 0.099 4.839 4.740 -0.001 0.000 0.267 56 N C 0.779 176.292 175.510 0.004 0.000 1.208 56 N CA 0.097 53.148 53.050 0.002 0.000 0.951 56 N CB 1.345 39.833 38.487 0.002 0.000 1.227 56 N HN 0.813 nan 8.380 nan 0.000 0.488 57 A N 3.632 126.455 122.820 0.005 0.000 1.933 57 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 57 A C 1.982 179.572 177.584 0.010 0.000 1.175 57 A CA 1.784 53.826 52.037 0.008 0.000 0.628 57 A CB -0.784 18.221 19.000 0.008 0.000 0.814 57 A HN 0.663 nan 8.150 nan 0.000 0.444 58 G N -1.082 107.723 108.800 0.009 0.000 2.402 58 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 58 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 58 G C 1.608 176.514 174.900 0.010 0.000 1.162 58 G CA 0.945 46.050 45.100 0.010 0.000 0.777 58 G HN 0.613 nan 8.290 nan 0.000 0.539 59 Q N -0.721 119.083 119.800 0.007 0.000 2.167 59 Q HA 0.070 4.409 4.340 -0.001 0.000 0.202 59 Q C 2.441 178.445 176.000 0.007 0.000 0.970 59 Q CA 0.330 56.137 55.803 0.006 0.000 0.855 59 Q CB -0.167 28.573 28.738 0.004 0.000 0.911 59 Q HN 0.336 nan 8.270 nan 0.000 0.438 60 L N 1.087 122.315 121.223 0.008 0.000 2.027 60 L HA -0.163 4.176 4.340 -0.001 0.000 0.206 60 L C 2.074 178.953 176.870 0.015 0.000 1.074 60 L CA 1.738 56.584 54.840 0.010 0.000 0.745 60 L CB -0.616 41.451 42.059 0.012 0.000 0.898 60 L HN 0.196 nan 8.230 nan 0.000 0.433 61 R N -1.057 119.453 120.500 0.018 0.000 2.096 61 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 61 R C 2.049 178.361 176.300 0.020 0.000 1.139 61 R CA 2.034 58.148 56.100 0.022 0.000 0.952 61 R CB -0.677 29.637 30.300 0.023 0.000 0.854 61 R HN 0.392 nan 8.270 nan 0.000 0.436 62 T N 1.041 115.604 114.554 0.016 0.000 2.708 62 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 62 T C 1.210 175.915 174.700 0.009 0.000 1.037 62 T CA 1.631 63.739 62.100 0.014 0.000 1.146 62 T CB -0.289 68.585 68.868 0.011 0.000 0.865 62 T HN 0.235 nan 8.240 nan 0.000 0.435 63 D N 0.842 121.245 120.400 0.005 0.000 2.178 63 D HA -0.022 4.618 4.640 -0.001 0.000 0.202 63 D C 2.040 178.336 176.300 -0.007 0.000 0.974 63 D CA 0.554 54.553 54.000 -0.001 0.000 0.841 63 D CB -0.186 40.613 40.800 -0.002 0.000 0.953 63 D HN 0.275 nan 8.370 nan 0.000 0.478 64 I N 1.268 121.837 120.570 -0.002 0.000 2.286 64 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 64 I C 1.788 177.890 176.117 -0.025 0.000 1.104 64 I CA 0.831 62.126 61.300 -0.009 0.000 1.397 64 I CB -0.885 37.122 38.000 0.012 0.000 1.072 64 I HN -0.035 nan 8.210 nan 0.000 0.417 65 N N 0.936 119.634 118.700 -0.003 0.000 2.166 65 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 65 N C 1.843 177.340 175.510 -0.021 0.000 1.019 65 N CA 1.016 54.068 53.050 0.004 0.000 0.856 65 N CB -0.253 38.258 38.487 0.041 0.000 0.993 65 N HN 0.486 nan 8.380 nan 0.000 0.426 66 Q N 0.179 119.970 119.800 -0.016 0.000 2.079 66 Q HA 0.049 4.388 4.340 -0.001 0.000 0.200 66 Q C 2.044 178.016 176.000 -0.045 0.000 0.974 66 Q CA 1.424 57.215 55.803 -0.020 0.000 0.840 66 Q CB -0.110 28.623 28.738 -0.009 0.000 0.898 66 Q HN 0.389 nan 8.270 nan 0.000 0.430 67 A N 0.767 123.555 122.820 -0.054 0.000 1.933 67 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 67 A C 2.029 179.540 177.584 -0.121 0.000 1.175 67 A CA 0.945 52.940 52.037 -0.070 0.000 0.628 67 A CB -0.594 18.370 19.000 -0.060 0.000 0.814 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 L N -0.229 120.891 121.223 -0.171 0.000 2.083 68 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 68 L C 1.912 178.577 176.870 -0.341 0.000 1.083 68 L CA 1.161 55.818 54.840 -0.305 0.000 0.752 68 L CB -0.607 41.245 42.059 -0.345 0.000 0.899 68 L HN 0.376 nan 8.230 nan 0.000 0.433 69 N N 0.209 118.767 118.700 -0.235 0.000 2.453 69 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 69 N C 1.705 177.169 175.510 -0.076 0.000 1.041 69 N CA 0.863 53.827 53.050 -0.143 0.000 0.900 69 N CB -0.117 38.355 38.487 -0.024 0.000 0.961 69 N HN 0.367 nan 8.380 nan 0.000 0.443 70 R N -0.102 120.353 120.500 -0.075 0.000 2.246 70 R HA 0.187 4.526 4.340 -0.001 0.000 0.199 70 R C 0.413 176.696 176.300 -0.028 0.000 0.984 70 R CA -0.071 56.007 56.100 -0.038 0.000 1.015 70 R CB 0.109 30.390 30.300 -0.032 0.000 0.930 70 R HN 0.146 nan 8.270 nan 0.000 0.475 71 L N 2.798 123.992 121.223 -0.049 0.000 2.506 71 L HA 0.074 4.414 4.340 -0.001 0.000 0.281 71 L C -1.966 174.919 176.870 0.025 0.000 1.228 71 L CA -1.661 53.175 54.840 -0.006 0.000 0.850 71 L CB -0.141 41.916 42.059 -0.004 0.000 1.110 71 L HN -0.214 nan 8.230 nan 0.000 0.496 72 P HA 0.068 nan 4.420 nan 0.000 0.268 72 P C -1.085 176.248 177.300 0.056 0.000 1.205 72 P CA -0.009 63.121 63.100 0.051 0.000 0.771 72 P CB 0.488 32.225 31.700 0.061 0.000 0.858 73 Q N 0.834 120.662 119.800 0.046 0.000 2.309 73 Q HA 0.549 4.888 4.340 -0.001 0.000 0.264 73 Q C -0.614 175.400 176.000 0.024 0.000 1.008 73 Q CA -0.911 54.919 55.803 0.046 0.000 0.853 73 Q CB 1.933 30.704 28.738 0.055 0.000 1.314 73 Q HN 0.176 nan 8.270 nan 0.000 0.448 83 P HA -0.032 nan 4.420 nan 0.000 0.267 83 P C 0.139 177.531 177.300 0.153 0.000 1.205 83 P CA 0.525 63.700 63.100 0.125 0.000 0.765 83 P CB 0.903 32.638 31.700 0.057 0.000 0.828 84 S N 2.024 117.777 115.700 0.088 0.000 2.614 84 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 84 S C 1.272 175.802 174.600 -0.116 0.000 1.303 84 S CA -0.226 57.866 58.200 -0.180 0.000 1.000 84 S CB 0.820 63.882 63.200 -0.231 0.000 0.935 84 S HN 0.345 nan 8.310 nan 0.000 0.551 85 Q N 0.640 120.330 119.800 -0.183 0.000 2.167 85 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 85 Q C 1.228 177.194 176.000 -0.056 0.000 0.970 85 Q CA 1.991 57.737 55.803 -0.094 0.000 0.855 85 Q CB -0.677 28.000 28.738 -0.102 0.000 0.911 85 Q HN 0.810 nan 8.270 nan 0.000 0.438 86 D N -0.259 120.100 120.400 -0.069 0.000 2.116 86 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 86 D C 1.743 178.061 176.300 0.030 0.000 0.998 86 D CA 1.163 55.150 54.000 -0.022 0.000 0.836 86 D CB -0.219 40.570 40.800 -0.019 0.000 0.951 86 D HN 0.278 nan 8.370 nan 0.000 0.449 87 L N 0.678 121.930 121.223 0.049 0.000 2.056 87 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 87 L C 2.279 179.197 176.870 0.079 0.000 1.078 87 L CA 1.174 56.077 54.840 0.105 0.000 0.749 87 L CB -0.480 41.643 42.059 0.106 0.000 0.901 87 L HN -0.141 nan 8.230 nan 0.000 0.433 88 V N 0.115 120.050 119.914 0.036 0.000 2.287 88 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 88 V C 2.780 178.893 176.094 0.031 0.000 1.053 88 V CA 2.169 64.484 62.300 0.024 0.000 1.027 88 V CB -0.788 31.040 31.823 0.007 0.000 0.646 88 V HN 0.540 nan 8.190 nan 0.000 0.447 89 R N -0.080 120.434 120.500 0.024 0.000 2.083 89 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 89 R C 2.197 178.521 176.300 0.040 0.000 1.137 89 R CA 1.953 58.066 56.100 0.021 0.000 0.951 89 R CB -0.415 29.888 30.300 0.005 0.000 0.851 89 R HN 0.375 nan 8.270 nan 0.000 0.434 90 V N 1.314 121.267 119.914 0.065 0.000 2.343 90 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 90 V C 2.368 178.550 176.094 0.147 0.000 1.051 90 V CA 1.710 64.063 62.300 0.088 0.000 1.036 90 V CB -0.402 31.498 31.823 0.129 0.000 0.654 90 V HN 0.363 nan 8.190 nan 0.000 0.451 91 L N 0.128 121.446 121.223 0.158 0.000 2.131 91 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 91 L C 2.437 179.359 176.870 0.087 0.000 1.092 91 L CA 1.240 56.160 54.840 0.134 0.000 0.759 91 L CB -0.694 41.389 42.059 0.040 0.000 0.903 91 L HN 0.393 nan 8.230 nan 0.000 0.435 92 N N 0.128 118.863 118.700 0.059 0.000 2.166 92 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 92 N C 1.731 177.270 175.510 0.048 0.000 1.019 92 N CA 1.047 54.121 53.050 0.041 0.000 0.856 92 N CB -0.277 38.226 38.487 0.025 0.000 0.993 92 N HN 0.167 nan 8.380 nan 0.000 0.426 93 L N 0.743 121.998 121.223 0.053 0.000 2.093 93 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 93 L C 2.082 178.994 176.870 0.070 0.000 1.085 93 L CA 1.356 56.223 54.840 0.045 0.000 0.755 93 L CB -0.874 41.200 42.059 0.026 0.000 0.904 93 L HN 0.123 nan 8.230 nan 0.000 0.435 94 C N -0.159 119.212 119.300 0.118 0.000 2.413 94 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 94 C C 2.510 177.577 174.990 0.128 0.000 1.248 94 C CA 1.074 60.193 59.018 0.168 0.000 1.742 94 C CB -1.063 26.861 27.740 0.305 0.000 2.017 94 C HN 0.665 nan 8.230 nan 0.000 0.481 95 D N 0.575 121.035 120.400 0.100 0.000 2.104 95 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 95 D C 2.189 178.518 176.300 0.048 0.000 0.994 95 D CA 1.427 55.468 54.000 0.068 0.000 0.830 95 D CB -0.212 40.615 40.800 0.045 0.000 0.959 95 D HN 0.454 nan 8.370 nan 0.000 0.452 96 K N -0.380 120.045 120.400 0.041 0.000 2.097 96 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 96 K C 2.334 178.951 176.600 0.028 0.000 1.050 96 K CA 0.579 56.882 56.287 0.027 0.000 0.938 96 K CB -0.066 32.446 32.500 0.020 0.000 0.718 96 K HN 0.252 nan 8.250 nan 0.000 0.442 97 L N 0.375 121.621 121.223 0.039 0.000 2.141 97 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 97 L C 2.550 179.443 176.870 0.039 0.000 1.094 97 L CA 0.841 55.703 54.840 0.036 0.000 0.763 97 L CB -0.521 41.564 42.059 0.043 0.000 0.908 97 L HN 0.181 nan 8.230 nan 0.000 0.437 98 A N -0.327 122.524 122.820 0.053 0.000 1.898 98 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 98 A C 2.240 179.838 177.584 0.023 0.000 1.181 98 A CA 1.247 53.314 52.037 0.050 0.000 0.620 98 A CB -0.359 18.683 19.000 0.071 0.000 0.819 98 A HN 0.439 nan 8.150 nan 0.000 0.442 99 Q N -0.108 119.702 119.800 0.016 0.000 2.050 99 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 99 Q C 2.082 178.083 176.000 0.002 0.000 0.980 99 Q CA 1.716 57.520 55.803 0.002 0.000 0.840 99 Q CB -0.266 28.473 28.738 0.001 0.000 0.898 99 Q HN 0.624 nan 8.270 nan 0.000 0.424 100 K N 0.642 121.046 120.400 0.007 0.000 2.074 100 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 100 K C 2.035 178.638 176.600 0.006 0.000 1.048 100 K CA 1.251 57.542 56.287 0.006 0.000 0.926 100 K CB -0.153 32.351 32.500 0.007 0.000 0.713 100 K HN 0.142 nan 8.250 nan 0.000 0.444 101 R N -0.443 120.063 120.500 0.010 0.000 2.235 101 R HA -0.012 4.328 4.340 -0.001 0.000 0.213 101 R C 1.018 177.322 176.300 0.007 0.000 1.059 101 R CA 0.656 56.763 56.100 0.011 0.000 0.997 101 R CB 0.092 30.402 30.300 0.018 0.000 0.884 101 R HN 0.425 nan 8.270 nan 0.000 0.462 102 G N 2.046 110.847 108.800 0.001 0.000 2.182 102 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.248 102 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.248 102 G C -0.757 174.137 174.900 -0.010 0.000 1.042 102 G CA -0.056 45.039 45.100 -0.008 0.000 0.775 102 G HN 0.242 nan 8.290 nan 0.000 0.501 103 D N -0.211 120.188 120.400 -0.001 0.000 2.308 103 D HA 0.223 4.863 4.640 -0.001 0.000 0.251 103 D C 1.456 177.730 176.300 -0.044 0.000 1.127 103 D CA -0.618 53.387 54.000 0.009 0.000 0.876 103 D CB 0.925 41.753 40.800 0.047 0.000 1.176 103 D HN 0.056 nan 8.370 nan 0.000 0.446 104 N N 1.807 120.466 118.700 -0.068 0.000 2.058 104 N HA -0.123 4.617 4.740 -0.001 0.000 0.191 104 N C -0.153 175.033 175.510 -0.541 0.000 1.037 104 N CA 1.153 54.026 53.050 -0.295 0.000 0.848 104 N CB 0.110 38.459 38.487 -0.230 0.000 1.021 104 N HN 0.299 nan 8.380 nan 0.000 0.422 105 F N -0.405 119.570 119.950 0.042 0.000 2.598 105 F HA 0.509 5.036 4.527 -0.001 0.000 0.327 105 F C 0.206 176.055 175.800 0.082 0.000 1.057 105 F CA -1.011 57.023 58.000 0.056 0.000 0.957 105 F CB 1.195 40.229 39.000 0.057 0.000 1.278 105 F HN -0.261 nan 8.300 nan 0.000 0.484 106 I N 2.017 122.775 120.570 0.313 0.000 2.363 106 I HA 0.190 4.359 4.170 -0.001 0.000 0.292 106 I C 0.131 176.476 176.117 0.380 0.000 1.075 106 I CA -0.175 61.300 61.300 0.292 0.000 1.333 106 I CB 0.329 38.492 38.000 0.273 0.000 1.415 106 I HN 0.582 nan 8.210 nan 0.000 0.502 107 S N 3.316 119.163 115.700 0.244 0.000 2.672 107 S HA 0.311 4.780 4.470 -0.001 0.000 0.276 107 S C 1.041 175.534 174.600 -0.178 0.000 1.207 107 S CA -0.777 57.486 58.200 0.105 0.000 1.002 107 S CB 1.729 64.959 63.200 0.050 0.000 0.998 107 S HN 0.564 nan 8.310 nan 0.000 0.542 108 S N 1.207 116.631 115.700 -0.460 0.000 2.368 108 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 108 S C 1.665 176.036 174.600 -0.382 0.000 1.030 108 S CA 1.739 59.434 58.200 -0.843 0.000 0.999 108 S CB -0.671 62.211 63.200 -0.529 0.000 0.844 108 S HN 0.844 nan 8.310 nan 0.000 0.459 109 E N 1.957 122.053 120.200 -0.173 0.000 2.130 109 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 109 E C 1.865 178.453 176.600 -0.021 0.000 0.998 109 E CA 0.811 57.171 56.400 -0.067 0.000 0.806 109 E CB -0.619 29.059 29.700 -0.036 0.000 0.738 109 E HN 0.450 nan 8.360 nan 0.000 0.459 110 L N -0.226 120.997 121.223 0.000 0.000 2.191 110 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 110 L C 2.199 179.132 176.870 0.106 0.000 1.103 110 L CA 0.786 55.662 54.840 0.060 0.000 0.769 110 L CB -0.399 41.725 42.059 0.108 0.000 0.908 110 L HN 0.129 nan 8.230 nan 0.000 0.438 111 F N 0.533 120.463 119.950 -0.034 0.000 2.216 111 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 111 F C 2.171 177.981 175.800 0.017 0.000 1.085 111 F CA 1.275 59.304 58.000 0.048 0.000 1.326 111 F CB -0.175 38.850 39.000 0.042 0.000 1.027 111 F HN -0.239 nan 8.300 nan 0.000 0.497 112 V N 0.187 120.089 119.914 -0.019 0.000 2.343 112 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 112 V C 2.324 178.332 176.094 -0.144 0.000 1.051 112 V CA 1.734 63.970 62.300 -0.105 0.000 1.036 112 V CB -0.833 30.979 31.823 -0.018 0.000 0.654 112 V HN 0.409 nan 8.190 nan 0.000 0.451 113 L N 0.770 121.943 121.223 -0.084 0.000 2.056 113 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 113 L C 2.443 179.255 176.870 -0.097 0.000 1.078 113 L CA 2.255 57.053 54.840 -0.070 0.000 0.749 113 L CB -1.019 41.022 42.059 -0.030 0.000 0.901 113 L HN 0.215 nan 8.230 nan 0.000 0.433 114 A N -0.493 122.263 122.820 -0.108 0.000 1.902 114 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 114 A C 2.456 179.920 177.584 -0.201 0.000 1.181 114 A CA 1.800 53.772 52.037 -0.108 0.000 0.623 114 A CB -1.165 17.812 19.000 -0.037 0.000 0.818 114 A HN 0.548 nan 8.150 nan 0.000 0.443 115 A N -0.444 122.136 122.820 -0.400 0.000 1.883 115 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 115 A C 2.113 179.565 177.584 -0.220 0.000 1.186 115 A CA 1.796 53.575 52.037 -0.429 0.000 0.624 115 A CB -0.723 17.856 19.000 -0.701 0.000 0.822 115 A HN 0.690 nan 8.150 nan 0.000 0.444 116 L N 0.276 121.392 121.223 -0.179 0.000 2.127 116 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 116 L C 1.655 178.477 176.870 -0.081 0.000 1.089 116 L CA 2.277 57.053 54.840 -0.108 0.000 0.757 116 L CB -0.438 41.570 42.059 -0.085 0.000 0.899 116 L HN 0.557 nan 8.230 nan 0.000 0.434 117 E N -2.071 118.081 120.200 -0.081 0.000 2.444 117 E HA 0.122 4.472 4.350 -0.001 0.000 0.191 117 E C 0.974 177.543 176.600 -0.052 0.000 1.041 117 E CA 0.281 56.648 56.400 -0.056 0.000 0.883 117 E CB 0.203 29.877 29.700 -0.044 0.000 1.024 117 E HN 0.331 nan 8.360 nan 0.000 0.470 118 S N 0.596 116.256 115.700 -0.065 0.000 2.593 118 S HA 0.176 4.645 4.470 -0.001 0.000 0.236 118 S C 0.021 174.595 174.600 -0.044 0.000 0.991 118 S CA -0.406 57.763 58.200 -0.052 0.000 0.963 118 S CB 0.305 63.470 63.200 -0.058 0.000 0.865 118 S HN 0.211 nan 8.310 nan 0.000 0.488 119 R N 0.267 120.741 120.500 -0.045 0.000 3.749 119 R HA -0.062 4.278 4.340 -0.001 0.000 0.527 119 R C 0.576 176.854 176.300 -0.036 0.000 0.241 119 R CA 0.632 56.710 56.100 -0.036 0.000 1.639 119 R CB -1.479 28.804 30.300 -0.028 0.000 1.007 119 R HN 0.775 nan 8.270 nan 0.000 0.563 120 G N -1.986 106.797 108.800 -0.028 0.000 2.757 120 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.638 120 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.638 120 G C 0.589 175.474 174.900 -0.025 0.000 1.344 120 G CA 0.228 45.313 45.100 -0.025 0.000 0.855 120 G HN 0.672 nan 8.290 nan 0.000 0.537 121 T N 0.205 114.746 114.554 -0.022 0.000 2.699 121 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 121 T C 2.538 177.224 174.700 -0.024 0.000 1.036 121 T CA 2.203 64.290 62.100 -0.022 0.000 1.147 121 T CB -0.233 68.620 68.868 -0.024 0.000 0.862 121 T HN 0.900 nan 8.240 nan 0.000 0.446 122 L N 1.514 122.723 121.223 -0.023 0.000 2.017 122 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 122 L C 2.612 179.456 176.870 -0.043 0.000 1.073 122 L CA 1.931 56.757 54.840 -0.024 0.000 0.745 122 L CB -1.195 40.855 42.059 -0.015 0.000 0.894 122 L HN 0.228 nan 8.230 nan 0.000 0.432 123 A N -0.877 121.911 122.820 -0.053 0.000 1.933 123 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 123 A C 1.957 179.517 177.584 -0.040 0.000 1.175 123 A CA 1.708 53.711 52.037 -0.057 0.000 0.628 123 A CB -0.765 18.201 19.000 -0.057 0.000 0.814 123 A HN 0.552 nan 8.150 nan 0.000 0.444 124 D N 0.235 120.616 120.400 -0.031 0.000 2.097 124 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 124 D C 1.883 178.170 176.300 -0.022 0.000 0.989 124 D CA 1.280 55.266 54.000 -0.024 0.000 0.827 124 D CB -0.366 40.422 40.800 -0.021 0.000 0.966 124 D HN 0.536 nan 8.370 nan 0.000 0.456 125 I N 0.634 121.191 120.570 -0.021 0.000 2.179 125 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 125 I C 2.511 178.618 176.117 -0.017 0.000 1.088 125 I CA 0.660 61.950 61.300 -0.016 0.000 1.357 125 I CB -0.192 37.800 38.000 -0.013 0.000 1.051 125 I HN -0.037 nan 8.210 nan 0.000 0.409 126 L N 0.511 121.720 121.223 -0.024 0.000 2.012 126 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 126 L C 2.615 179.470 176.870 -0.024 0.000 1.073 126 L CA 1.619 56.443 54.840 -0.026 0.000 0.748 126 L CB -0.556 41.477 42.059 -0.044 0.000 0.891 126 L HN 0.198 nan 8.230 nan 0.000 0.431 127 K N -0.055 120.329 120.400 -0.026 0.000 2.057 127 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 127 K C 2.154 178.744 176.600 -0.017 0.000 1.049 127 K CA 1.373 57.646 56.287 -0.022 0.000 0.931 127 K CB -0.268 32.218 32.500 -0.023 0.000 0.714 127 K HN 0.274 nan 8.250 nan 0.000 0.440 128 A N 1.218 124.029 122.820 -0.015 0.000 2.067 128 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 128 A C 2.182 179.760 177.584 -0.010 0.000 1.158 128 A CA 1.540 53.570 52.037 -0.011 0.000 0.661 128 A CB -0.404 18.589 19.000 -0.011 0.000 0.801 128 A HN 0.325 nan 8.150 nan 0.000 0.452 129 A N -2.006 120.808 122.820 -0.010 0.000 2.169 129 A HA 0.408 4.727 4.320 -0.001 0.000 0.212 129 A C 1.740 179.320 177.584 -0.008 0.000 1.153 129 A CA 1.364 53.396 52.037 -0.008 0.000 0.756 129 A CB -0.519 18.477 19.000 -0.007 0.000 0.813 129 A HN 1.730 nan 8.150 nan 0.000 0.471 130 G N -2.540 106.254 108.800 -0.010 0.000 2.192 130 G HA2 0.198 4.157 3.960 -0.001 0.000 0.193 130 G HA3 0.198 4.157 3.960 -0.001 0.000 0.193 130 G C 0.311 175.203 174.900 -0.012 0.000 0.999 130 G CA 0.030 45.124 45.100 -0.010 0.000 0.659 130 G HN 1.426 nan 8.290 nan 0.000 0.503 131 A N 0.687 123.498 122.820 -0.015 0.000 2.401 131 A HA 0.803 5.123 4.320 -0.001 0.000 0.259 131 A C 0.697 178.268 177.584 -0.021 0.000 1.103 131 A CA 1.162 53.188 52.037 -0.019 0.000 0.789 131 A CB 0.431 19.416 19.000 -0.025 0.000 1.035 131 A HN 1.805 nan 8.150 nan 0.000 0.491 132 T N -1.366 113.175 114.554 -0.020 0.000 2.896 132 T HA 0.466 4.815 4.350 -0.001 0.000 0.297 132 T C 0.944 175.631 174.700 -0.022 0.000 1.108 132 T CA 0.107 62.194 62.100 -0.020 0.000 1.004 132 T CB 1.022 69.881 68.868 -0.015 0.000 1.159 132 T HN 0.382 nan 8.240 nan 0.000 0.499 133 T N 1.374 115.915 114.554 -0.022 0.000 2.699 133 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 133 T C 2.290 176.980 174.700 -0.016 0.000 1.036 133 T CA 2.080 64.167 62.100 -0.021 0.000 1.147 133 T CB -0.801 68.056 68.868 -0.019 0.000 0.862 133 T HN 0.849 nan 8.240 nan 0.000 0.446 134 A N 2.949 125.761 122.820 -0.013 0.000 1.855 134 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 134 A C 2.111 179.689 177.584 -0.010 0.000 1.191 134 A CA 1.956 53.986 52.037 -0.010 0.000 0.613 134 A CB -0.781 18.213 19.000 -0.009 0.000 0.829 134 A HN 0.683 nan 8.150 nan 0.000 0.442 135 N N 0.227 118.920 118.700 -0.011 0.000 2.309 135 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 135 N C 1.174 176.678 175.510 -0.010 0.000 1.018 135 N CA 1.648 54.693 53.050 -0.009 0.000 0.876 135 N CB -0.401 38.081 38.487 -0.009 0.000 0.972 135 N HN 0.378 nan 8.380 nan 0.000 0.434 136 I N 0.846 121.408 120.570 -0.013 0.000 2.333 136 I HA -0.062 4.107 4.170 -0.001 0.000 0.246 136 I C 1.693 177.803 176.117 -0.011 0.000 1.106 136 I CA 0.954 62.245 61.300 -0.015 0.000 1.411 136 I CB -1.541 36.446 38.000 -0.022 0.000 1.082 136 I HN 0.176 nan 8.210 nan 0.000 0.420 137 T N 0.574 115.121 114.554 -0.011 0.000 2.759 137 T HA -0.256 4.094 4.350 -0.001 0.000 0.269 137 T C 1.858 176.555 174.700 -0.005 0.000 1.042 137 T CA 1.574 63.670 62.100 -0.007 0.000 1.140 137 T CB -0.199 68.665 68.868 -0.007 0.000 0.864 137 T HN 0.373 nan 8.240 nan 0.000 0.455 138 Q N 0.348 120.145 119.800 -0.005 0.000 2.123 138 Q HA 0.009 4.348 4.340 -0.001 0.000 0.199 138 Q C 2.459 178.457 176.000 -0.003 0.000 0.966 138 Q CA 1.161 56.962 55.803 -0.004 0.000 0.845 138 Q CB -0.240 28.495 28.738 -0.004 0.000 0.907 138 Q HN 0.538 nan 8.270 nan 0.000 0.439 139 A N 0.659 123.477 122.820 -0.005 0.000 1.930 139 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 139 A C 1.949 179.531 177.584 -0.003 0.000 1.175 139 A CA 1.099 53.134 52.037 -0.004 0.000 0.627 139 A CB -0.545 18.451 19.000 -0.006 0.000 0.815 139 A HN 0.471 nan 8.150 nan 0.000 0.443 140 I N -0.783 119.785 120.570 -0.003 0.000 2.252 140 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 140 I C 2.280 178.398 176.117 0.002 0.000 1.102 140 I CA 1.376 62.675 61.300 -0.001 0.000 1.385 140 I CB -0.244 37.756 38.000 0.000 0.000 1.064 140 I HN 0.209 nan 8.210 nan 0.000 0.414 141 E N 0.580 120.781 120.200 0.002 0.000 2.347 141 E HA -0.062 4.287 4.350 -0.001 0.000 0.196 141 E C 0.707 177.308 176.600 0.002 0.000 1.008 141 E CA 0.498 56.900 56.400 0.003 0.000 0.852 141 E CB 0.001 29.702 29.700 0.002 0.000 0.783 141 E HN 0.494 nan 8.360 nan 0.000 0.505 142 Q N 0.000 119.801 119.800 0.001 0.000 2.315 142 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 142 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 142 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481