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 1pnx_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.318 176.300 0.030 0.000 2.045 5 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 5 D CB 0.000 40.652 40.800 -0.247 0.000 0.688 6 F N 1.687 121.638 119.950 0.003 0.000 2.424 6 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 6 F C 1.217 177.021 175.800 0.006 0.000 1.110 6 F CA -0.626 57.376 58.000 0.004 0.000 1.161 6 F CB 1.478 40.481 39.000 0.005 0.000 1.115 6 F HN 0.165 nan 8.300 nan 0.000 0.507 7 E N 3.157 123.478 120.200 0.202 0.000 2.345 7 E HA 0.140 4.490 4.350 0.000 0.000 0.259 7 E C -0.959 175.685 176.600 0.073 0.000 1.117 7 E CA -0.473 55.989 56.400 0.103 0.000 0.913 7 E CB 1.131 30.872 29.700 0.068 0.000 1.057 7 E HN 0.649 nan 8.360 nan 0.000 0.432 8 E N 2.397 122.627 120.200 0.050 0.000 2.316 8 E HA 0.214 4.564 4.350 0.000 0.000 0.254 8 E C -1.485 175.130 176.600 0.024 0.000 0.902 8 E CA -0.515 55.905 56.400 0.033 0.000 0.801 8 E CB 0.875 30.604 29.700 0.048 0.000 1.270 8 E HN 0.297 nan 8.360 nan 0.000 0.414 9 K N 3.632 124.040 120.400 0.013 0.000 2.159 9 K HA 0.392 4.712 4.320 0.000 0.000 0.266 9 K C -0.290 176.321 176.600 0.019 0.000 0.975 9 K CA -0.690 55.605 56.287 0.013 0.000 0.865 9 K CB 1.820 34.322 32.500 0.004 0.000 1.087 9 K HN 0.412 nan 8.250 nan 0.000 0.446 10 M N 5.833 125.447 119.600 0.024 0.000 2.055 10 M HA 0.124 4.604 4.480 0.000 0.000 0.347 10 M C 0.176 176.493 176.300 0.029 0.000 1.123 10 M CA -0.548 54.774 55.300 0.036 0.000 1.035 10 M CB 0.546 33.171 32.600 0.041 0.000 1.484 10 M HN 0.634 nan 8.290 nan 0.000 0.428 11 I N 5.086 125.671 120.570 0.026 0.000 2.113 11 I HA -0.102 4.068 4.170 0.000 0.000 0.238 11 I C 0.765 176.890 176.117 0.013 0.000 1.070 11 I CA 1.213 62.516 61.300 0.004 0.000 1.332 11 I CB -0.870 37.115 38.000 -0.025 0.000 1.044 11 I HN 0.642 nan 8.210 nan 0.000 0.402 12 L N 0.041 121.289 121.223 0.042 0.000 2.612 12 L HA 0.534 4.874 4.340 0.000 0.000 0.256 12 L C -1.044 175.899 176.870 0.121 0.000 0.949 12 L CA -1.132 53.742 54.840 0.058 0.000 0.867 12 L CB 1.495 43.569 42.059 0.025 0.000 1.417 12 L HN 0.183 nan 8.230 nan 0.000 0.414 13 I N 0.604 121.247 120.570 0.120 0.000 2.478 13 I HA 0.778 4.948 4.170 0.000 0.000 0.287 13 I C -0.334 175.877 176.117 0.155 0.000 1.042 13 I CA -0.680 60.720 61.300 0.166 0.000 1.067 13 I CB 2.089 40.181 38.000 0.154 0.000 1.233 13 I HN 0.904 nan 8.210 nan 0.000 0.431 14 R N 4.554 125.152 120.500 0.162 0.000 2.832 14 R HA 0.587 4.927 4.340 0.000 0.000 0.271 14 R C -0.027 176.265 176.300 -0.012 0.000 0.996 14 R CA -1.027 55.124 56.100 0.086 0.000 0.977 14 R CB 1.988 32.337 30.300 0.082 0.000 1.168 14 R HN 0.620 nan 8.270 nan 0.000 0.482 15 R N 0.494 120.907 120.500 -0.145 0.000 2.210 15 R HA -0.014 4.326 4.340 0.000 0.000 0.203 15 R C -0.308 175.768 176.300 -0.373 0.000 1.010 15 R CA 1.089 56.886 56.100 -0.505 0.000 1.008 15 R CB -0.214 29.820 30.300 -0.443 0.000 0.923 15 R HN 0.961 nan 8.270 nan 0.000 0.469 16 T N 0.081 114.561 114.554 -0.124 0.000 0.551 16 T HA -0.220 4.130 4.350 0.000 0.000 0.773 16 T C -0.549 174.167 174.700 0.027 0.000 0.992 16 T CA 0.577 62.657 62.100 -0.034 0.000 4.070 16 T CB -0.219 68.634 68.868 -0.025 0.000 2.299 16 T HN 0.412 nan 8.240 nan 0.000 0.397 17 A N 5.413 128.263 122.820 0.050 0.000 2.313 17 A HA 0.951 5.271 4.320 0.000 0.000 0.323 17 A C 0.142 177.666 177.584 -0.100 0.000 1.133 17 A CA -0.688 51.330 52.037 -0.032 0.000 0.847 17 A CB 1.682 20.650 19.000 -0.053 0.000 1.308 17 A HN 1.053 nan 8.150 nan 0.000 0.475 18 R N 0.501 120.886 120.500 -0.190 0.000 2.799 18 R HA 0.607 4.947 4.340 0.000 0.000 0.270 18 R C -1.747 174.456 176.300 -0.163 0.000 1.010 18 R CA -0.728 55.291 56.100 -0.134 0.000 0.916 18 R CB 1.481 31.721 30.300 -0.100 0.000 1.228 18 R HN 0.712 nan 8.270 nan 0.000 0.469 19 M N 2.346 121.882 119.600 -0.106 0.000 2.456 19 M HA 0.435 4.915 4.480 0.000 0.000 0.324 19 M C -0.529 175.726 176.300 -0.074 0.000 1.124 19 M CA -0.674 54.567 55.300 -0.097 0.000 0.959 19 M CB 1.870 34.428 32.600 -0.070 0.000 1.692 19 M HN 0.533 nan 8.290 nan 0.000 0.444 20 Q N 0.306 120.062 119.800 -0.074 0.000 2.615 20 Q HA 0.760 5.100 4.340 0.000 0.000 0.298 20 Q C -0.663 175.309 176.000 -0.047 0.000 1.023 20 Q CA -0.653 55.119 55.803 -0.053 0.000 0.768 20 Q CB 2.125 30.831 28.738 -0.053 0.000 1.500 20 Q HN 0.853 nan 8.270 nan 0.000 0.441 21 A N -0.349 122.451 122.820 -0.034 0.000 2.281 21 A HA 0.474 4.794 4.320 0.000 0.000 0.271 21 A C 1.158 178.723 177.584 -0.031 0.000 1.196 21 A CA 1.014 53.034 52.037 -0.028 0.000 0.807 21 A CB -0.918 18.070 19.000 -0.020 0.000 1.138 21 A HN 1.157 nan 8.150 nan 0.000 0.506 22 G N -2.120 106.665 108.800 -0.024 0.000 2.300 22 G HA2 0.155 4.115 3.960 0.000 0.000 0.267 22 G HA3 0.155 4.115 3.960 0.000 0.000 0.267 22 G C 1.634 176.515 174.900 -0.032 0.000 0.980 22 G CA 1.608 46.695 45.100 -0.022 0.000 0.635 22 G HN 2.938 nan 8.290 nan 0.000 0.552 23 G N -1.872 106.898 108.800 -0.050 0.000 2.340 23 G HA2 0.396 4.356 3.960 0.000 0.000 0.282 23 G HA3 0.396 4.356 3.960 0.000 0.000 0.282 23 G C -0.480 174.339 174.900 -0.136 0.000 1.312 23 G CA -0.122 44.934 45.100 -0.075 0.000 0.942 23 G HN 0.739 nan 8.290 nan 0.000 0.495 24 R N -0.055 120.320 120.500 -0.209 0.000 2.531 24 R HA 0.685 5.025 4.340 0.000 0.000 0.273 24 R C -0.170 175.795 176.300 -0.559 0.000 1.070 24 R CA -0.270 55.580 56.100 -0.417 0.000 1.112 24 R CB 0.758 30.716 30.300 -0.570 0.000 1.049 24 R HN 0.479 nan 8.270 nan 0.000 0.508 25 R N 2.423 122.536 120.500 -0.645 0.000 2.631 25 R HA 0.207 4.547 4.340 0.000 0.000 0.289 25 R C -1.145 174.914 176.300 -0.402 0.000 1.303 25 R CA -0.427 55.403 56.100 -0.451 0.000 0.989 25 R CB 0.921 31.109 30.300 -0.187 0.000 1.208 25 R HN 0.386 nan 8.270 nan 0.000 0.461 26 F N 1.228 121.156 119.950 -0.036 0.000 2.370 26 F HA 0.569 5.096 4.527 0.000 0.000 0.319 26 F C 1.049 176.801 175.800 -0.080 0.000 1.129 26 F CA -0.657 57.276 58.000 -0.111 0.000 1.109 26 F CB 0.672 39.543 39.000 -0.216 0.000 1.262 26 F HN 0.104 nan 8.300 nan 0.000 0.534 27 R N 0.052 120.566 120.500 0.024 0.000 2.836 27 R HA 0.643 4.983 4.340 0.000 0.000 0.269 27 R C -1.934 174.257 176.300 -0.181 0.000 1.010 27 R CA -1.041 55.092 56.100 0.055 0.000 0.930 27 R CB 2.119 32.444 30.300 0.041 0.000 1.218 27 R HN 0.457 nan 8.270 nan 0.000 0.473 28 F N -0.704 119.263 119.950 0.029 0.000 2.551 28 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 28 F C 0.595 176.372 175.800 -0.038 0.000 1.089 28 F CA -0.708 57.298 58.000 0.011 0.000 0.915 28 F CB 2.442 41.444 39.000 0.003 0.000 1.186 28 F HN 0.541 nan 8.300 nan 0.000 0.456 29 G N 0.627 109.493 108.800 0.110 0.000 2.513 29 G HA2 0.726 4.686 3.960 0.000 0.000 0.317 29 G HA3 0.726 4.686 3.960 0.000 0.000 0.317 29 G C -1.885 173.080 174.900 0.108 0.000 1.277 29 G CA -0.933 44.116 45.100 -0.085 0.000 0.955 29 G HN 0.867 nan 8.290 nan 0.000 0.484 30 A N 2.312 125.169 122.820 0.062 0.000 2.374 30 A HA 0.731 5.051 4.320 0.000 0.000 0.305 30 A C -0.863 176.984 177.584 0.439 0.000 1.053 30 A CA -0.553 51.630 52.037 0.243 0.000 0.726 30 A CB 1.477 20.560 19.000 0.138 0.000 1.229 30 A HN 0.701 nan 8.150 nan 0.000 0.431 31 L N 3.343 124.816 121.223 0.417 0.000 2.282 31 L HA 0.638 4.978 4.340 0.000 0.000 0.288 31 L C -1.156 175.817 176.870 0.171 0.000 1.033 31 L CA -0.552 54.482 54.840 0.324 0.000 0.807 31 L CB 1.482 43.559 42.059 0.030 0.000 1.209 31 L HN 0.509 nan 8.230 nan 0.000 0.423 32 V N 5.026 125.036 119.914 0.160 0.000 2.638 32 V HA 0.429 4.549 4.120 0.000 0.000 0.306 32 V C -0.174 175.952 176.094 0.053 0.000 1.052 32 V CA -0.685 61.671 62.300 0.094 0.000 0.885 32 V CB 2.341 34.224 31.823 0.099 0.000 0.999 32 V HN 0.421 nan 8.190 nan 0.000 0.424 33 V N 4.650 124.573 119.914 0.015 0.000 2.532 33 V HA 0.671 4.791 4.120 0.000 0.000 0.295 33 V C -0.326 175.740 176.094 -0.047 0.000 1.041 33 V CA -0.568 61.719 62.300 -0.022 0.000 0.926 33 V CB 1.907 33.713 31.823 -0.029 0.000 0.992 33 V HN 0.604 nan 8.190 nan 0.000 0.457 34 V N 2.580 122.427 119.914 -0.113 0.000 2.623 34 V HA 0.935 5.055 4.120 0.000 0.000 0.304 34 V C 0.260 176.165 176.094 -0.314 0.000 1.054 34 V CA -0.027 62.156 62.300 -0.195 0.000 0.882 34 V CB 1.706 33.370 31.823 -0.265 0.000 1.002 34 V HN 1.124 nan 8.190 nan 0.000 0.424 35 G N 2.330 110.998 108.800 -0.221 0.000 2.692 35 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 35 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 35 G C -0.587 174.367 174.900 0.090 0.000 1.423 35 G CA -0.084 44.920 45.100 -0.161 0.000 0.843 35 G HN 0.671 nan 8.290 nan 0.000 0.486 36 D N -1.544 118.978 120.400 0.202 0.000 2.369 36 D HA 0.076 4.716 4.640 0.000 0.000 0.211 36 D C 1.192 177.563 176.300 0.119 0.000 1.077 36 D CA -0.448 53.711 54.000 0.265 0.000 0.842 36 D CB 0.225 41.218 40.800 0.322 0.000 0.947 36 D HN 0.541 nan 8.370 nan 0.000 0.509 37 R N -1.497 119.047 120.500 0.074 0.000 3.989 37 R HA -0.218 4.122 4.340 0.000 0.000 0.377 37 R C 0.662 176.985 176.300 0.038 0.000 1.158 37 R CA 1.135 57.260 56.100 0.041 0.000 1.035 37 R CB -1.666 28.656 30.300 0.037 0.000 1.557 37 R HN 0.169 nan 8.270 nan 0.000 0.551 38 Q N -1.293 118.539 119.800 0.053 0.000 2.402 38 Q HA 0.249 4.589 4.340 0.000 0.000 0.231 38 Q C 1.295 177.315 176.000 0.033 0.000 0.888 38 Q CA 1.556 57.385 55.803 0.042 0.000 0.938 38 Q CB 1.485 30.254 28.738 0.052 0.000 1.086 38 Q HN 0.481 nan 8.270 nan 0.000 0.543 39 G N -0.332 108.490 108.800 0.037 0.000 3.290 39 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 39 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 39 G C -0.449 174.464 174.900 0.022 0.000 0.940 39 G CA -0.754 44.358 45.100 0.020 0.000 0.884 39 G HN 0.046 nan 8.290 nan 0.000 0.649 40 R N 0.439 120.963 120.500 0.040 0.000 2.439 40 R HA 0.685 5.025 4.340 0.000 0.000 0.310 40 R C -0.729 175.528 176.300 -0.072 0.000 0.955 40 R CA -0.658 55.455 56.100 0.022 0.000 0.853 40 R CB 2.632 33.016 30.300 0.140 0.000 1.171 40 R HN 0.209 nan 8.270 nan 0.000 0.449 41 V N -0.443 119.405 119.914 -0.111 0.000 2.925 41 V HA 0.890 5.010 4.120 0.000 0.000 0.311 41 V C 0.001 175.996 176.094 -0.165 0.000 1.104 41 V CA -1.078 61.129 62.300 -0.154 0.000 0.954 41 V CB 2.167 33.935 31.823 -0.093 0.000 1.022 41 V HN 0.880 nan 8.190 nan 0.000 0.427 42 G N 1.921 110.603 108.800 -0.196 0.000 2.638 42 G HA2 0.695 4.655 3.960 0.000 0.000 0.302 42 G HA3 0.695 4.655 3.960 0.000 0.000 0.302 42 G C -1.829 173.019 174.900 -0.086 0.000 1.365 42 G CA -0.701 44.310 45.100 -0.148 0.000 0.987 42 G HN 0.769 nan 8.290 nan 0.000 0.495 43 L N 1.404 122.608 121.223 -0.032 0.000 2.346 43 L HA 0.848 5.188 4.340 0.000 0.000 0.276 43 L C 0.073 176.997 176.870 0.091 0.000 1.006 43 L CA -0.748 54.109 54.840 0.028 0.000 0.817 43 L CB 2.029 44.115 42.059 0.045 0.000 1.272 43 L HN 0.738 nan 8.230 nan 0.000 0.421 44 G N 2.967 111.860 108.800 0.155 0.000 2.719 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 44 G C -2.086 173.043 174.900 0.382 0.000 1.433 44 G CA -0.286 44.966 45.100 0.254 0.000 1.034 44 G HN 0.311 nan 8.290 nan 0.000 0.517 45 F N 2.722 122.793 119.950 0.201 0.000 2.382 45 F HA 0.723 5.250 4.527 0.000 0.000 0.361 45 F C 0.334 176.292 175.800 0.263 0.000 1.109 45 F CA -1.503 56.610 58.000 0.189 0.000 1.031 45 F CB 1.657 40.761 39.000 0.174 0.000 1.234 45 F HN 0.577 nan 8.300 nan 0.000 0.445 46 G N 5.017 113.867 108.800 0.082 0.000 2.530 46 G HA2 0.589 4.549 3.960 0.000 0.000 0.316 46 G HA3 0.589 4.549 3.960 0.000 0.000 0.316 46 G C -1.451 173.359 174.900 -0.149 0.000 1.298 46 G CA -0.787 44.369 45.100 0.094 0.000 0.948 46 G HN 0.457 nan 8.290 nan 0.000 0.486 47 K N 0.269 120.602 120.400 -0.113 0.000 2.203 47 K HA 0.873 5.193 4.320 0.000 0.000 0.251 47 K C -0.167 176.435 176.600 0.002 0.000 0.944 47 K CA -0.352 55.874 56.287 -0.102 0.000 0.829 47 K CB 2.484 34.902 32.500 -0.136 0.000 1.125 47 K HN 0.845 nan 8.250 nan 0.000 0.430 48 A N 1.583 124.432 122.820 0.049 0.000 2.597 48 A HA 0.456 4.776 4.320 0.000 0.000 0.292 48 A C -2.409 175.259 177.584 0.141 0.000 1.057 48 A CA -1.129 50.945 52.037 0.062 0.000 0.674 48 A CB 0.826 19.837 19.000 0.018 0.000 1.278 48 A HN 0.533 nan 8.150 nan 0.000 0.416 49 P HA -0.024 nan 4.420 nan 0.000 0.231 49 P C -0.015 177.387 177.300 0.169 0.000 1.158 49 P CA 1.246 64.453 63.100 0.179 0.000 0.763 49 P CB 0.251 32.013 31.700 0.103 0.000 0.805 50 E N -1.600 118.616 120.200 0.027 0.000 2.331 50 E HA 0.182 4.532 4.350 0.000 0.000 0.275 50 E C 0.860 177.274 176.600 -0.310 0.000 0.895 50 E CA -0.815 55.452 56.400 -0.221 0.000 0.753 50 E CB 2.484 32.092 29.700 -0.152 0.000 1.216 50 E HN -0.374 nan 8.360 nan 0.000 0.434 51 V N 2.354 121.885 119.914 -0.638 0.000 2.250 51 V HA -0.238 3.882 4.120 0.000 0.000 0.250 51 V C -1.128 174.867 176.094 -0.166 0.000 1.060 51 V CA 2.144 64.205 62.300 -0.398 0.000 1.030 51 V CB -1.356 30.215 31.823 -0.419 0.000 0.643 51 V HN 0.614 nan 8.190 nan 0.000 0.445 52 P HA -0.115 nan 4.420 nan 0.000 0.213 52 P C 2.013 179.272 177.300 -0.069 0.000 1.170 52 P CA 1.378 64.423 63.100 -0.091 0.000 0.893 52 P CB -0.153 31.494 31.700 -0.090 0.000 0.784 53 L N -1.325 119.853 121.223 -0.076 0.000 2.189 53 L HA -0.222 4.118 4.340 0.000 0.000 0.214 53 L C 2.335 179.173 176.870 -0.054 0.000 1.097 53 L CA 1.749 56.550 54.840 -0.065 0.000 0.764 53 L CB -1.419 40.605 42.059 -0.058 0.000 0.900 53 L HN -0.009 nan 8.230 nan 0.000 0.436 54 A N 0.379 123.178 122.820 -0.035 0.000 1.841 54 A HA -0.112 4.208 4.320 0.000 0.000 0.214 54 A C 2.355 179.941 177.584 0.005 0.000 1.195 54 A CA 1.686 53.720 52.037 -0.005 0.000 0.611 54 A CB -0.821 18.201 19.000 0.035 0.000 0.835 54 A HN 0.161 nan 8.150 nan 0.000 0.443 55 V N -0.131 119.788 119.914 0.008 0.000 2.252 55 V HA -0.323 3.797 4.120 0.000 0.000 0.249 55 V C 2.723 178.828 176.094 0.020 0.000 1.056 55 V CA 2.328 64.644 62.300 0.028 0.000 1.022 55 V CB -1.111 30.721 31.823 0.015 0.000 0.641 55 V HN 0.509 nan 8.190 nan 0.000 0.445 56 Q N 0.119 119.913 119.800 -0.010 0.000 2.061 56 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 56 Q C 2.272 178.247 176.000 -0.042 0.000 0.984 56 Q CA 1.926 57.718 55.803 -0.020 0.000 0.846 56 Q CB -0.552 28.159 28.738 -0.045 0.000 0.902 56 Q HN 0.646 nan 8.270 nan 0.000 0.421 57 K N -0.526 119.818 120.400 -0.093 0.000 2.057 57 K HA -0.121 4.199 4.320 0.000 0.000 0.207 57 K C 1.878 178.397 176.600 -0.136 0.000 1.049 57 K CA 1.192 57.347 56.287 -0.221 0.000 0.931 57 K CB -0.160 32.223 32.500 -0.195 0.000 0.714 57 K HN 0.205 nan 8.250 nan 0.000 0.440 58 A N 0.747 123.600 122.820 0.055 0.000 1.858 58 A HA -0.090 4.230 4.320 0.000 0.000 0.216 58 A C 2.354 180.040 177.584 0.170 0.000 1.190 58 A CA 1.995 54.152 52.037 0.199 0.000 0.617 58 A CB -1.502 17.611 19.000 0.189 0.000 0.827 58 A HN 0.526 nan 8.150 nan 0.000 0.443 59 G N -1.156 107.708 108.800 0.108 0.000 2.599 59 G HA2 -0.396 3.564 3.960 0.000 0.000 0.219 59 G HA3 -0.396 3.564 3.960 0.000 0.000 0.219 59 G C 1.575 176.543 174.900 0.113 0.000 1.193 59 G CA 1.609 46.765 45.100 0.094 0.000 0.778 59 G HN 0.687 nan 8.290 nan 0.000 0.589 60 Y N 0.250 120.528 120.300 -0.036 0.000 2.114 60 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 60 Y C 2.676 178.594 175.900 0.030 0.000 1.165 60 Y CA 2.083 60.153 58.100 -0.050 0.000 1.148 60 Y CB -0.361 37.994 38.460 -0.174 0.000 0.972 60 Y HN 0.245 nan 8.280 nan 0.000 0.504 61 Y N -0.041 120.350 120.300 0.152 0.000 2.224 61 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 61 Y C 2.679 178.552 175.900 -0.046 0.000 1.146 61 Y CA 0.708 58.827 58.100 0.032 0.000 1.182 61 Y CB -1.337 37.211 38.460 0.146 0.000 0.983 61 Y HN 0.303 nan 8.280 nan 0.000 0.524 62 A N -0.117 122.792 122.820 0.147 0.000 1.898 62 A HA -0.203 4.117 4.320 0.000 0.000 0.216 62 A C 2.347 179.895 177.584 -0.060 0.000 1.181 62 A CA 1.642 53.702 52.037 0.038 0.000 0.620 62 A CB -0.665 18.347 19.000 0.020 0.000 0.819 62 A HN 0.361 nan 8.150 nan 0.000 0.442 63 R N -0.368 120.087 120.500 -0.075 0.000 2.127 63 R HA -0.072 4.268 4.340 0.000 0.000 0.238 63 R C 0.318 176.570 176.300 -0.079 0.000 1.134 63 R CA 0.920 56.970 56.100 -0.083 0.000 0.975 63 R CB -0.072 30.227 30.300 -0.001 0.000 0.865 63 R HN 0.458 nan 8.270 nan 0.000 0.447 64 R N 0.951 121.375 120.500 -0.127 0.000 2.368 64 R HA 0.109 4.449 4.340 0.000 0.000 0.302 64 R C -0.541 175.723 176.300 -0.061 0.000 1.002 64 R CA -0.274 55.762 56.100 -0.106 0.000 0.929 64 R CB 1.010 31.207 30.300 -0.171 0.000 1.073 64 R HN 0.199 nan 8.270 nan 0.000 0.464 65 N N 2.240 120.912 118.700 -0.047 0.000 2.846 65 N HA -0.127 4.613 4.740 0.000 0.000 0.262 65 N C -1.339 174.136 175.510 -0.060 0.000 1.137 65 N CA 0.392 53.414 53.050 -0.048 0.000 0.666 65 N CB -0.265 38.193 38.487 -0.050 0.000 0.945 65 N HN 0.531 nan 8.380 nan 0.000 0.567 66 M N 0.907 120.475 119.600 -0.053 0.000 2.598 66 M HA 0.636 5.116 4.480 0.000 0.000 0.317 66 M C 0.000 176.273 176.300 -0.046 0.000 1.201 66 M CA -1.020 54.237 55.300 -0.070 0.000 0.971 66 M CB 1.809 34.375 32.600 -0.056 0.000 1.657 66 M HN 0.108 nan 8.290 nan 0.000 0.470 67 V N 1.077 120.961 119.914 -0.051 0.000 2.680 67 V HA 0.326 4.446 4.120 0.000 0.000 0.309 67 V C -0.547 175.533 176.094 -0.023 0.000 1.052 67 V CA -0.722 61.558 62.300 -0.034 0.000 0.908 67 V CB 2.145 33.944 31.823 -0.040 0.000 1.001 67 V HN 0.717 nan 8.190 nan 0.000 0.431 68 E N 2.520 122.713 120.200 -0.011 0.000 2.001 68 E HA 0.356 4.706 4.350 0.000 0.000 0.279 68 E C -0.706 175.887 176.600 -0.012 0.000 1.045 68 E CA -0.130 56.268 56.400 -0.003 0.000 0.833 68 E CB 1.034 30.736 29.700 0.004 0.000 1.077 68 E HN 0.457 nan 8.360 nan 0.000 0.397 69 V N 6.209 126.114 119.914 -0.015 0.000 2.405 69 V HA 0.193 4.313 4.120 0.000 0.000 0.264 69 V C -1.903 174.177 176.094 -0.025 0.000 1.048 69 V CA -1.583 60.702 62.300 -0.025 0.000 0.966 69 V CB 0.847 32.654 31.823 -0.027 0.000 1.015 69 V HN 0.563 nan 8.190 nan 0.000 0.477 70 P HA 0.179 nan 4.420 nan 0.000 0.235 70 P C 0.132 177.408 177.300 -0.040 0.000 1.720 70 P CA 0.018 63.098 63.100 -0.034 0.000 1.003 70 P CB -0.115 31.559 31.700 -0.043 0.000 1.968 71 L N 0.908 122.114 121.223 -0.028 0.000 2.499 71 L HA 0.023 4.363 4.340 0.000 0.000 0.281 71 L C 0.944 177.801 176.870 -0.022 0.000 1.234 71 L CA 0.736 55.560 54.840 -0.026 0.000 0.839 71 L CB 0.165 42.215 42.059 -0.016 0.000 1.104 71 L HN 0.232 nan 8.230 nan 0.000 0.500 72 Q N 3.172 122.959 119.800 -0.022 0.000 2.709 72 Q HA 0.153 4.493 4.340 0.000 0.000 0.232 72 Q C -0.615 175.378 176.000 -0.011 0.000 0.856 72 Q CA -0.340 55.454 55.803 -0.015 0.000 0.788 72 Q CB 1.114 29.841 28.738 -0.017 0.000 1.386 72 Q HN 0.724 nan 8.270 nan 0.000 0.453 73 N N 1.245 119.940 118.700 -0.007 0.000 2.756 73 N HA -0.253 4.487 4.740 0.000 0.000 0.248 73 N C 0.666 176.172 175.510 -0.007 0.000 1.062 73 N CA 0.400 53.447 53.050 -0.005 0.000 0.696 73 N CB -0.576 37.909 38.487 -0.004 0.000 0.946 73 N HN 1.078 nan 8.380 nan 0.000 0.548 74 G N -1.373 107.422 108.800 -0.008 0.000 2.196 74 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 74 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 74 G C 0.230 175.123 174.900 -0.013 0.000 0.975 74 G CA 1.361 46.456 45.100 -0.008 0.000 0.648 74 G HN 0.672 nan 8.290 nan 0.000 0.538 75 T N -0.756 113.788 114.554 -0.016 0.000 2.807 75 T HA 0.731 5.081 4.350 0.000 0.000 0.277 75 T C 0.117 174.796 174.700 -0.035 0.000 1.006 75 T CA -0.567 61.520 62.100 -0.021 0.000 1.006 75 T CB 1.198 70.057 68.868 -0.015 0.000 1.274 75 T HN 0.291 nan 8.240 nan 0.000 0.569 76 I N 2.532 123.075 120.570 -0.046 0.000 2.577 76 I HA 0.344 4.514 4.170 0.000 0.000 0.305 76 I C -1.114 174.947 176.117 -0.093 0.000 0.986 76 I CA -2.668 58.582 61.300 -0.083 0.000 1.189 76 I CB 2.562 40.502 38.000 -0.100 0.000 1.355 76 I HN 0.571 nan 8.210 nan 0.000 0.476 77 P HA -0.127 nan 4.420 nan 0.000 0.219 77 P C -0.569 176.703 177.300 -0.047 0.000 1.146 77 P CA 1.648 64.678 63.100 -0.116 0.000 0.808 77 P CB -0.034 31.575 31.700 -0.151 0.000 0.779 78 H N -3.865 115.205 119.070 0.001 0.000 2.904 78 H HA 0.527 5.083 4.556 0.000 0.000 0.290 78 H C -1.296 174.032 175.328 0.002 0.000 1.437 78 H CA -1.240 54.809 56.048 0.002 0.000 1.147 78 H CB -0.347 29.416 29.762 0.002 0.000 1.824 78 H HN -0.309 nan 8.280 nan 0.000 0.505 79 E N 0.975 121.341 120.200 0.275 0.000 2.283 79 E HA 0.511 4.861 4.350 0.000 0.000 0.278 79 E C -0.485 176.254 176.600 0.230 0.000 1.027 79 E CA -0.567 55.939 56.400 0.178 0.000 0.843 79 E CB 0.824 30.577 29.700 0.088 0.000 1.062 79 E HN 0.578 nan 8.360 nan 0.000 0.401 80 I N -1.299 119.369 120.570 0.163 0.000 2.828 80 I HA 0.514 4.684 4.170 0.000 0.000 0.302 80 I C -0.414 175.745 176.117 0.070 0.000 1.101 80 I CA -1.098 60.278 61.300 0.127 0.000 1.031 80 I CB 1.874 39.962 38.000 0.147 0.000 1.231 80 I HN 0.308 nan 8.210 nan 0.000 0.427 81 E N 2.727 122.959 120.200 0.052 0.000 2.234 81 E HA 0.768 5.118 4.350 0.000 0.000 0.266 81 E C -1.556 175.071 176.600 0.046 0.000 0.877 81 E CA -0.873 55.551 56.400 0.041 0.000 0.758 81 E CB 2.955 32.674 29.700 0.031 0.000 1.170 81 E HN 0.447 nan 8.360 nan 0.000 0.415 82 V N 3.121 123.066 119.914 0.051 0.000 2.686 82 V HA 0.224 4.344 4.120 0.000 0.000 0.306 82 V C -0.690 175.456 176.094 0.086 0.000 1.065 82 V CA -0.713 61.627 62.300 0.067 0.000 0.894 82 V CB 2.087 33.952 31.823 0.070 0.000 1.004 82 V HN 0.639 nan 8.190 nan 0.000 0.424 83 E N 3.658 123.914 120.200 0.094 0.000 2.191 83 E HA 0.512 4.862 4.350 0.000 0.000 0.278 83 E C -1.552 175.160 176.600 0.186 0.000 0.972 83 E CA -0.478 55.986 56.400 0.106 0.000 0.804 83 E CB 2.440 32.173 29.700 0.056 0.000 1.110 83 E HN 0.503 nan 8.360 nan 0.000 0.394 84 F N 2.494 122.457 119.950 0.022 0.000 2.828 84 F HA 0.415 4.942 4.527 -0.000 0.000 0.355 84 F C 0.395 176.214 175.800 0.032 0.000 1.200 84 F CA 0.330 58.351 58.000 0.036 0.000 1.062 84 F CB 0.687 39.726 39.000 0.064 0.000 1.351 84 F HN 0.706 nan 8.300 nan 0.000 0.504 85 G N 3.722 112.349 108.800 -0.288 0.000 2.514 85 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 85 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 85 G C 0.546 175.417 174.900 -0.048 0.000 1.150 85 G CA 0.100 45.089 45.100 -0.186 0.000 0.959 85 G HN 1.590 nan 8.290 nan 0.000 0.556 86 A N -0.317 122.501 122.820 -0.003 0.000 2.387 86 A HA 0.684 5.004 4.320 0.000 0.000 0.234 86 A C 1.004 178.608 177.584 0.034 0.000 1.253 86 A CA 1.483 53.525 52.037 0.009 0.000 0.894 86 A CB 0.024 19.025 19.000 0.001 0.000 0.963 86 A HN 1.390 nan 8.150 nan 0.000 0.508 87 S N 0.563 116.306 115.700 0.072 0.000 2.457 87 S HA 0.466 4.936 4.470 0.000 0.000 0.289 87 S C -0.253 174.401 174.600 0.091 0.000 1.163 87 S CA -0.445 57.804 58.200 0.081 0.000 1.078 87 S CB 1.305 64.571 63.200 0.111 0.000 0.987 87 S HN 0.454 nan 8.310 nan 0.000 0.482 88 K N 2.836 123.270 120.400 0.057 0.000 2.345 88 K HA 0.544 4.864 4.320 0.000 0.000 0.255 88 K C -1.396 175.227 176.600 0.038 0.000 0.934 88 K CA -0.638 55.680 56.287 0.052 0.000 0.801 88 K CB 0.842 33.363 32.500 0.035 0.000 1.137 88 K HN 0.396 nan 8.250 nan 0.000 0.424 89 I N 4.656 125.249 120.570 0.038 0.000 2.569 89 I HA 0.417 4.587 4.170 0.000 0.000 0.296 89 I C -1.318 174.813 176.117 0.023 0.000 1.028 89 I CA -1.075 60.238 61.300 0.022 0.000 1.082 89 I CB 2.010 40.018 38.000 0.013 0.000 1.264 89 I HN 0.373 nan 8.210 nan 0.000 0.429 90 V N 7.763 127.687 119.914 0.017 0.000 2.483 90 V HA 0.500 4.620 4.120 0.000 0.000 0.297 90 V C -0.321 175.783 176.094 0.016 0.000 1.027 90 V CA -0.605 61.707 62.300 0.020 0.000 0.855 90 V CB 1.993 33.827 31.823 0.018 0.000 0.995 90 V HN 0.460 nan 8.190 nan 0.000 0.424 91 L N 4.607 125.843 121.223 0.022 0.000 2.346 91 L HA 0.703 5.043 4.340 0.000 0.000 0.276 91 L C -0.388 176.497 176.870 0.024 0.000 1.006 91 L CA -0.600 54.249 54.840 0.015 0.000 0.817 91 L CB 2.054 44.117 42.059 0.006 0.000 1.272 91 L HN 0.519 nan 8.230 nan 0.000 0.421 92 K N 4.258 124.667 120.400 0.015 0.000 2.482 92 K HA 0.514 4.834 4.320 0.000 0.000 0.251 92 K C -2.692 173.914 176.600 0.009 0.000 0.936 92 K CA -1.707 54.592 56.287 0.020 0.000 0.791 92 K CB 2.815 35.326 32.500 0.018 0.000 1.213 92 K HN 0.200 nan 8.250 nan 0.000 0.428 93 P HA 0.144 nan 4.420 nan 0.000 0.271 93 P C -1.326 175.975 177.300 0.002 0.000 1.218 93 P CA -0.280 62.820 63.100 -0.001 0.000 0.780 93 P CB 1.420 33.120 31.700 -0.000 0.000 0.901 94 A N 1.700 124.519 122.820 -0.002 0.000 2.479 94 A HA 0.736 5.056 4.320 0.000 0.000 0.296 94 A C -0.242 177.341 177.584 -0.001 0.000 1.121 94 A CA -0.670 51.367 52.037 0.000 0.000 0.743 94 A CB 1.329 20.328 19.000 -0.001 0.000 1.323 94 A HN 0.585 nan 8.150 nan 0.000 0.415 95 A N 0.717 123.538 122.820 0.001 0.000 2.267 95 A HA 0.708 5.028 4.320 0.000 0.000 0.271 95 A C -2.564 175.019 177.584 -0.001 0.000 1.131 95 A CA -1.274 50.763 52.037 0.000 0.000 0.818 95 A CB -0.631 18.370 19.000 0.001 0.000 1.118 95 A HN 0.524 nan 8.150 nan 0.000 0.501 96 P HA 0.411 nan 4.420 nan 0.000 0.279 96 P C 0.681 177.981 177.300 -0.000 0.000 1.239 96 P CA 1.436 64.535 63.100 -0.001 0.000 0.789 96 P CB 1.087 32.786 31.700 -0.001 0.000 0.933 97 G N 1.369 110.168 108.800 -0.001 0.000 2.194 97 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 97 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 97 G C 1.087 175.986 174.900 -0.001 0.000 0.987 97 G CA 0.549 45.648 45.100 -0.000 0.000 0.635 97 G HN 0.465 nan 8.290 nan 0.000 0.520 98 T N 0.370 114.923 114.554 -0.001 0.000 2.851 98 T HA 0.423 4.773 4.350 0.000 0.000 0.262 98 T C 1.741 176.440 174.700 -0.002 0.000 1.043 98 T CA 2.165 64.265 62.100 -0.001 0.000 1.140 98 T CB -0.319 68.548 68.868 -0.001 0.000 0.872 98 T HN 2.236 nan 8.240 nan 0.000 0.446 99 G N 0.310 109.109 108.800 -0.002 0.000 2.661 99 G HA2 -0.112 3.848 3.960 0.000 0.000 0.685 99 G HA3 -0.112 3.848 3.960 0.000 0.000 0.685 99 G C -0.665 174.233 174.900 -0.004 0.000 1.298 99 G CA -0.727 44.371 45.100 -0.003 0.000 0.855 99 G HN 0.360 nan 8.290 nan 0.000 0.560 100 V N 1.110 121.021 119.914 -0.005 0.000 2.338 100 V HA 0.366 4.486 4.120 0.000 0.000 0.255 100 V C 0.958 177.048 176.094 -0.006 0.000 1.082 100 V CA -0.055 62.242 62.300 -0.007 0.000 0.951 100 V CB 0.569 32.387 31.823 -0.008 0.000 1.102 100 V HN 0.528 nan 8.190 nan 0.000 0.489 101 I N 5.205 125.772 120.570 -0.006 0.000 2.276 101 I HA 0.656 4.826 4.170 0.000 0.000 0.290 101 I C 0.476 176.590 176.117 -0.006 0.000 1.109 101 I CA 0.262 61.559 61.300 -0.005 0.000 1.229 101 I CB 0.410 38.408 38.000 -0.003 0.000 1.452 101 I HN 0.702 nan 8.210 nan 0.000 0.497 102 A N 4.170 126.985 122.820 -0.007 0.000 2.599 102 A HA 0.791 5.111 4.320 0.000 0.000 0.290 102 A C -0.242 177.336 177.584 -0.011 0.000 1.101 102 A CA -0.526 51.506 52.037 -0.009 0.000 0.674 102 A CB 0.714 19.707 19.000 -0.012 0.000 1.277 102 A HN 0.564 nan 8.150 nan 0.000 0.419 103 G N -0.633 108.160 108.800 -0.013 0.000 2.606 103 G HA2 0.581 4.541 3.960 0.000 0.000 0.252 103 G HA3 0.581 4.541 3.960 0.000 0.000 0.252 103 G C 1.143 176.032 174.900 -0.018 0.000 1.206 103 G CA 0.546 45.638 45.100 -0.014 0.000 0.861 103 G HN 1.889 nan 8.290 nan 0.000 0.561 104 A N 0.630 123.440 122.820 -0.017 0.000 1.912 104 A HA -0.172 4.148 4.320 0.000 0.000 0.217 104 A C 2.656 180.224 177.584 -0.026 0.000 1.309 104 A CA 2.950 54.976 52.037 -0.019 0.000 0.726 104 A CB -1.251 17.739 19.000 -0.017 0.000 0.840 104 A HN 1.056 nan 8.150 nan 0.000 0.473 105 V N 0.879 120.771 119.914 -0.035 0.000 2.233 105 V HA -0.318 3.802 4.120 0.000 0.000 0.256 105 V C 0.181 176.247 176.094 -0.046 0.000 1.069 105 V CA 3.078 65.348 62.300 -0.050 0.000 1.054 105 V CB -2.172 29.609 31.823 -0.070 0.000 0.664 105 V HN 0.481 nan 8.190 nan 0.000 0.453 106 P HA -0.193 nan 4.420 nan 0.000 0.215 106 P C 1.790 179.072 177.300 -0.030 0.000 1.157 106 P CA 1.984 65.062 63.100 -0.036 0.000 0.874 106 P CB -0.198 31.485 31.700 -0.028 0.000 0.790 107 R N 0.303 120.788 120.500 -0.024 0.000 2.088 107 R HA -0.187 4.153 4.340 0.000 0.000 0.232 107 R C 2.116 178.404 176.300 -0.020 0.000 1.136 107 R CA 2.280 58.368 56.100 -0.019 0.000 0.926 107 R CB -1.356 28.935 30.300 -0.015 0.000 0.837 107 R HN 0.022 nan 8.270 nan 0.000 0.429 108 A N 1.147 123.955 122.820 -0.020 0.000 1.971 108 A HA -0.225 4.095 4.320 0.000 0.000 0.222 108 A C 2.269 179.839 177.584 -0.024 0.000 1.182 108 A CA 2.093 54.119 52.037 -0.019 0.000 0.649 108 A CB -0.660 18.328 19.000 -0.019 0.000 0.818 108 A HN 0.509 nan 8.150 nan 0.000 0.458 109 I N -0.881 119.670 120.570 -0.031 0.000 2.162 109 I HA -0.197 3.973 4.170 0.000 0.000 0.238 109 I C 2.359 178.456 176.117 -0.033 0.000 1.076 109 I CA 1.001 62.279 61.300 -0.037 0.000 1.353 109 I CB -0.378 37.597 38.000 -0.043 0.000 1.063 109 I HN 0.279 nan 8.210 nan 0.000 0.408 110 L N 0.540 121.746 121.223 -0.029 0.000 2.129 110 L HA -0.261 4.079 4.340 0.000 0.000 0.212 110 L C 2.505 179.363 176.870 -0.019 0.000 1.087 110 L CA 1.530 56.355 54.840 -0.025 0.000 0.757 110 L CB -0.649 41.397 42.059 -0.022 0.000 0.896 110 L HN 0.346 nan 8.230 nan 0.000 0.434 111 E N 0.160 120.351 120.200 -0.016 0.000 2.006 111 E HA -0.190 4.160 4.350 0.000 0.000 0.192 111 E C 2.274 178.870 176.600 -0.007 0.000 0.993 111 E CA 1.023 57.417 56.400 -0.009 0.000 0.808 111 E CB -0.216 29.480 29.700 -0.007 0.000 0.764 111 E HN 0.437 nan 8.360 nan 0.000 0.449 112 L N 0.802 122.019 121.223 -0.011 0.000 2.261 112 L HA -0.156 4.184 4.340 0.000 0.000 0.216 112 L C 2.498 179.359 176.870 -0.014 0.000 1.114 112 L CA 0.691 55.526 54.840 -0.010 0.000 0.777 112 L CB -0.660 41.383 42.059 -0.027 0.000 0.910 112 L HN 0.148 nan 8.230 nan 0.000 0.440 113 A N -0.106 122.700 122.820 -0.022 0.000 2.070 113 A HA 0.076 4.396 4.320 0.000 0.000 0.220 113 A C 2.011 179.589 177.584 -0.009 0.000 1.159 113 A CA 1.392 53.415 52.037 -0.024 0.000 0.656 113 A CB -0.457 18.526 19.000 -0.029 0.000 0.800 113 A HN 0.575 nan 8.150 nan 0.000 0.453 114 G N -2.527 106.271 108.800 -0.003 0.000 2.195 114 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 114 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 114 G C 0.288 175.186 174.900 -0.004 0.000 0.990 114 G CA 0.046 45.147 45.100 0.002 0.000 0.639 114 G HN 0.772 nan 8.290 nan 0.000 0.514 115 V N 0.537 120.445 119.914 -0.011 0.000 2.963 115 V HA 0.542 4.662 4.120 0.000 0.000 0.306 115 V C 1.451 177.539 176.094 -0.009 0.000 1.077 115 V CA 1.618 63.910 62.300 -0.013 0.000 1.124 115 V CB 1.534 33.346 31.823 -0.019 0.000 0.987 115 V HN 0.402 nan 8.190 nan 0.000 0.487 116 T N 0.379 114.928 114.554 -0.009 0.000 3.046 116 T HA 0.162 4.512 4.350 0.000 0.000 0.270 116 T C -0.144 174.552 174.700 -0.006 0.000 0.920 116 T CA 0.009 62.106 62.100 -0.006 0.000 0.874 116 T CB 0.061 68.927 68.868 -0.003 0.000 1.214 116 T HN 0.798 nan 8.240 nan 0.000 0.536 117 D N 1.489 121.885 120.400 -0.008 0.000 2.478 117 D HA 0.450 5.090 4.640 0.000 0.000 0.240 117 D C -0.965 175.330 176.300 -0.009 0.000 1.364 117 D CA -0.146 53.850 54.000 -0.007 0.000 0.987 117 D CB 1.668 42.465 40.800 -0.005 0.000 1.328 117 D HN 0.375 nan 8.370 nan 0.000 0.584 118 I N 0.947 121.513 120.570 -0.008 0.000 3.093 118 I HA 0.376 4.546 4.170 0.000 0.000 0.308 118 I C -0.937 175.178 176.117 -0.005 0.000 1.303 118 I CA -0.883 60.413 61.300 -0.008 0.000 0.975 118 I CB 2.899 40.892 38.000 -0.011 0.000 1.286 118 I HN 0.029 nan 8.210 nan 0.000 0.459 119 L N 2.386 123.608 121.223 -0.002 0.000 2.313 119 L HA 0.597 4.937 4.340 0.000 0.000 0.283 119 L C -0.339 176.531 176.870 0.001 0.000 1.013 119 L CA -0.151 54.689 54.840 0.000 0.000 0.816 119 L CB 1.969 44.030 42.059 0.003 0.000 1.236 119 L HN 0.601 nan 8.230 nan 0.000 0.419 120 T N 1.796 116.350 114.554 -0.000 0.000 2.888 120 T HA 0.682 5.032 4.350 0.000 0.000 0.288 120 T C -1.244 173.456 174.700 0.001 0.000 1.063 120 T CA -0.717 61.383 62.100 -0.001 0.000 1.010 120 T CB 2.139 71.004 68.868 -0.005 0.000 1.214 120 T HN 0.308 nan 8.240 nan 0.000 0.533 121 K N 1.817 122.218 120.400 0.001 0.000 2.578 121 K HA 0.209 4.529 4.320 0.000 0.000 0.263 121 K C -1.709 174.893 176.600 0.003 0.000 0.973 121 K CA -0.196 56.092 56.287 0.002 0.000 0.909 121 K CB 0.987 33.489 32.500 0.005 0.000 1.326 121 K HN 0.575 nan 8.250 nan 0.000 0.440 122 E N 4.352 124.552 120.200 -0.000 0.000 2.167 122 E HA 0.405 4.755 4.350 0.000 0.000 0.284 122 E C -0.392 176.211 176.600 0.004 0.000 1.016 122 E CA -0.551 55.849 56.400 0.001 0.000 0.817 122 E CB 1.060 30.756 29.700 -0.006 0.000 1.080 122 E HN 0.363 nan 8.360 nan 0.000 0.397 123 L N 1.902 123.131 121.223 0.009 0.000 2.354 123 L HA 0.594 4.934 4.340 0.000 0.000 0.264 123 L C 0.780 177.658 176.870 0.013 0.000 1.008 123 L CA -0.569 54.277 54.840 0.010 0.000 0.819 123 L CB 1.811 43.877 42.059 0.012 0.000 1.339 123 L HN 0.868 nan 8.230 nan 0.000 0.420 124 G N 1.294 110.100 108.800 0.010 0.000 2.512 124 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 124 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 124 G C -0.049 174.857 174.900 0.009 0.000 1.199 124 G CA 0.057 45.163 45.100 0.011 0.000 0.941 124 G HN 0.792 nan 8.290 nan 0.000 0.569 125 S N 0.320 116.027 115.700 0.012 0.000 2.537 125 S HA 0.379 4.849 4.470 0.000 0.000 0.286 125 S C 1.165 175.769 174.600 0.006 0.000 1.299 125 S CA 0.696 58.901 58.200 0.009 0.000 1.067 125 S CB 0.245 63.453 63.200 0.014 0.000 0.864 125 S HN 0.636 nan 8.310 nan 0.000 0.494 126 R N 3.373 123.871 120.500 -0.004 0.000 2.831 126 R HA 0.178 4.518 4.340 0.000 0.000 0.337 126 R C -0.003 176.280 176.300 -0.028 0.000 1.200 126 R CA -0.375 55.717 56.100 -0.013 0.000 1.088 126 R CB -0.170 30.123 30.300 -0.013 0.000 1.397 126 R HN 0.566 nan 8.270 nan 0.000 0.581 127 N N 3.018 121.700 118.700 -0.029 0.000 2.427 127 N HA -0.006 4.734 4.740 0.000 0.000 0.269 127 N C -1.413 174.039 175.510 -0.097 0.000 1.235 127 N CA -1.375 51.642 53.050 -0.054 0.000 0.934 127 N CB 1.162 39.621 38.487 -0.046 0.000 1.121 127 N HN 0.055 nan 8.380 nan 0.000 0.480 128 P HA -0.242 nan 4.420 nan 0.000 0.219 128 P C 1.570 178.721 177.300 -0.248 0.000 1.161 128 P CA 1.565 64.579 63.100 -0.143 0.000 0.909 128 P CB 0.176 31.803 31.700 -0.122 0.000 0.793 129 I N -0.546 119.822 120.570 -0.337 0.000 2.248 129 I HA -0.241 3.929 4.170 0.000 0.000 0.248 129 I C 2.212 177.939 176.117 -0.650 0.000 1.107 129 I CA 1.578 62.516 61.300 -0.602 0.000 1.373 129 I CB -0.861 36.730 38.000 -0.681 0.000 1.055 129 I HN -0.004 nan 8.210 nan 0.000 0.418 130 N N 0.437 118.954 118.700 -0.304 0.000 2.376 130 N HA 0.011 4.751 4.740 0.000 0.000 0.177 130 N C 1.839 177.298 175.510 -0.086 0.000 1.024 130 N CA 0.811 53.810 53.050 -0.086 0.000 0.893 130 N CB 0.139 38.713 38.487 0.145 0.000 0.980 130 N HN 0.237 nan 8.380 nan 0.000 0.439 131 I N 1.414 121.914 120.570 -0.117 0.000 2.439 131 I HA -0.085 4.085 4.170 0.000 0.000 0.251 131 I C 2.202 178.237 176.117 -0.136 0.000 1.139 131 I CA 0.408 61.658 61.300 -0.083 0.000 1.438 131 I CB -1.138 36.821 38.000 -0.069 0.000 1.085 131 I HN -0.033 nan 8.210 nan 0.000 0.427 132 A N 0.523 123.210 122.820 -0.222 0.000 1.835 132 A HA -0.238 4.082 4.320 0.000 0.000 0.215 132 A C 2.322 179.801 177.584 -0.174 0.000 1.199 132 A CA 1.431 53.341 52.037 -0.211 0.000 0.615 132 A CB -1.343 17.479 19.000 -0.297 0.000 0.838 132 A HN 0.407 nan 8.150 nan 0.000 0.444 133 Y N -0.212 119.835 120.300 -0.420 0.000 2.139 133 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 133 Y C 3.017 178.525 175.900 -0.653 0.000 1.179 133 Y CA 0.515 58.194 58.100 -0.701 0.000 1.161 133 Y CB -0.335 37.281 38.460 -1.407 0.000 0.970 133 Y HN 0.422 nan 8.280 nan 0.000 0.511 134 A N -0.010 122.612 122.820 -0.330 0.000 1.883 134 A HA -0.214 4.107 4.320 0.000 0.000 0.217 134 A C 2.225 179.773 177.584 -0.060 0.000 1.186 134 A CA 2.290 54.269 52.037 -0.097 0.000 0.624 134 A CB -1.228 17.791 19.000 0.031 0.000 0.822 134 A HN 0.391 nan 8.150 nan 0.000 0.444 135 T N 0.131 114.642 114.554 -0.071 0.000 2.614 135 T HA -0.171 4.179 4.350 0.000 0.000 0.263 135 T C 2.030 176.700 174.700 -0.049 0.000 1.055 135 T CA 1.778 63.849 62.100 -0.048 0.000 1.162 135 T CB -0.307 68.529 68.868 -0.053 0.000 0.863 135 T HN 0.306 nan 8.240 nan 0.000 0.414 136 M N 1.146 120.707 119.600 -0.065 0.000 2.103 136 M HA -0.141 4.339 4.480 0.000 0.000 0.255 136 M C 2.291 178.558 176.300 -0.054 0.000 1.074 136 M CA 1.591 56.855 55.300 -0.061 0.000 1.090 136 M CB -1.165 31.394 32.600 -0.068 0.000 1.325 136 M HN 0.200 nan 8.290 nan 0.000 0.403 137 E N -0.017 120.145 120.200 -0.063 0.000 2.077 137 E HA -0.092 4.258 4.350 0.000 0.000 0.193 137 E C 2.097 178.699 176.600 0.003 0.000 0.989 137 E CA 1.522 57.909 56.400 -0.022 0.000 0.800 137 E CB -0.285 29.423 29.700 0.012 0.000 0.746 137 E HN 0.500 nan 8.360 nan 0.000 0.452 138 A N 1.114 123.937 122.820 0.005 0.000 1.908 138 A HA -0.182 4.138 4.320 0.000 0.000 0.218 138 A C 2.436 180.024 177.584 0.008 0.000 1.181 138 A CA 1.358 53.406 52.037 0.019 0.000 0.627 138 A CB -0.754 18.256 19.000 0.015 0.000 0.818 138 A HN 0.228 nan 8.150 nan 0.000 0.445 139 L N -1.235 119.980 121.223 -0.013 0.000 2.017 139 L HA -0.206 4.134 4.340 0.000 0.000 0.208 139 L C 2.875 179.735 176.870 -0.016 0.000 1.073 139 L CA 1.586 56.411 54.840 -0.025 0.000 0.745 139 L CB -0.609 41.430 42.059 -0.034 0.000 0.894 139 L HN 0.371 nan 8.230 nan 0.000 0.432 140 R N 0.124 120.616 120.500 -0.013 0.000 2.117 140 R HA -0.210 4.130 4.340 0.000 0.000 0.243 140 R C 2.133 178.441 176.300 0.013 0.000 1.143 140 R CA 1.512 57.609 56.100 -0.005 0.000 0.968 140 R CB -0.368 29.928 30.300 -0.008 0.000 0.863 140 R HN 0.582 nan 8.270 nan 0.000 0.444 141 Q N 0.592 120.409 119.800 0.029 0.000 2.472 141 Q HA 0.045 4.385 4.340 0.000 0.000 0.208 141 Q C 0.520 176.580 176.000 0.099 0.000 0.958 141 Q CA 0.231 56.069 55.803 0.058 0.000 0.932 141 Q CB -0.013 28.765 28.738 0.067 0.000 1.007 141 Q HN 0.348 nan 8.270 nan 0.000 0.508 142 L N 2.164 123.419 121.223 0.053 0.000 2.514 142 L HA -0.014 4.326 4.340 0.000 0.000 0.280 142 L C 0.487 177.396 176.870 0.066 0.000 1.223 142 L CA 0.478 55.316 54.840 -0.005 0.000 0.864 142 L CB 0.133 42.110 42.059 -0.137 0.000 1.118 142 L HN 0.039 nan 8.230 nan 0.000 0.494 143 R N 1.162 121.769 120.500 0.179 0.000 2.836 143 R HA 0.605 4.945 4.340 0.000 0.000 0.269 143 R C -0.915 175.454 176.300 0.116 0.000 1.010 143 R CA -0.798 55.391 56.100 0.148 0.000 0.930 143 R CB 2.121 32.525 30.300 0.173 0.000 1.218 143 R HN 0.484 nan 8.270 nan 0.000 0.473 144 T N 0.738 115.335 114.554 0.071 0.000 2.885 144 T HA 0.268 4.618 4.350 0.000 0.000 0.285 144 T C 1.165 175.897 174.700 0.053 0.000 1.019 144 T CA -0.801 61.331 62.100 0.052 0.000 1.010 144 T CB 2.420 71.301 68.868 0.023 0.000 1.022 144 T HN 0.451 nan 8.240 nan 0.000 0.466 145 K N 1.278 121.707 120.400 0.049 0.000 2.189 145 K HA -0.234 4.086 4.320 0.000 0.000 0.207 145 K C 2.100 178.715 176.600 0.026 0.000 1.046 145 K CA 1.648 57.957 56.287 0.037 0.000 0.928 145 K CB -0.330 32.187 32.500 0.029 0.000 0.720 145 K HN 0.675 nan 8.250 nan 0.000 0.458 146 A N 1.955 124.789 122.820 0.023 0.000 1.828 146 A HA -0.220 4.100 4.320 0.000 0.000 0.215 146 A C 1.694 179.290 177.584 0.019 0.000 1.203 146 A CA 2.018 54.066 52.037 0.017 0.000 0.614 146 A CB -0.850 18.159 19.000 0.014 0.000 0.844 146 A HN 0.440 nan 8.150 nan 0.000 0.445 147 D N -0.088 120.326 120.400 0.022 0.000 2.149 147 D HA -0.157 4.483 4.640 0.000 0.000 0.194 147 D C 2.069 178.383 176.300 0.022 0.000 1.001 147 D CA 1.766 55.779 54.000 0.023 0.000 0.849 147 D CB -0.739 40.079 40.800 0.030 0.000 0.939 147 D HN 0.234 nan 8.370 nan 0.000 0.449 148 V N 1.336 121.266 119.914 0.027 0.000 2.295 148 V HA -0.224 3.896 4.120 0.000 0.000 0.246 148 V C 2.575 178.676 176.094 0.013 0.000 1.049 148 V CA 1.882 64.194 62.300 0.020 0.000 1.024 148 V CB -0.569 31.267 31.823 0.022 0.000 0.648 148 V HN 0.233 nan 8.190 nan 0.000 0.447 149 E N 0.168 120.376 120.200 0.014 0.000 2.085 149 E HA -0.274 4.076 4.350 0.000 0.000 0.194 149 E C 2.519 179.124 176.600 0.008 0.000 0.994 149 E CA 1.194 57.600 56.400 0.010 0.000 0.801 149 E CB -0.106 29.600 29.700 0.010 0.000 0.743 149 E HN 0.311 nan 8.360 nan 0.000 0.453 150 R N 0.581 121.087 120.500 0.010 0.000 2.080 150 R HA -0.120 4.220 4.340 0.000 0.000 0.236 150 R C 2.617 178.921 176.300 0.008 0.000 1.137 150 R CA 1.126 57.231 56.100 0.009 0.000 0.943 150 R CB -0.932 29.374 30.300 0.010 0.000 0.846 150 R HN 0.349 nan 8.270 nan 0.000 0.431 151 L N 0.419 121.648 121.223 0.009 0.000 2.127 151 L HA -0.171 4.169 4.340 0.000 0.000 0.211 151 L C 1.772 178.645 176.870 0.004 0.000 1.089 151 L CA 1.425 56.269 54.840 0.007 0.000 0.757 151 L CB -0.135 41.929 42.059 0.008 0.000 0.899 151 L HN 0.177 nan 8.230 nan 0.000 0.434 152 R N -1.269 119.233 120.500 0.004 0.000 2.427 152 R HA 0.068 4.408 4.340 0.000 0.000 0.262 152 R C 1.443 177.744 176.300 0.002 0.000 0.943 152 R CA -0.339 55.762 56.100 0.002 0.000 1.081 152 R CB 0.313 30.614 30.300 0.001 0.000 1.166 152 R HN 0.165 nan 8.270 nan 0.000 0.534 153 K N 1.386 121.788 120.400 0.003 0.000 1.997 153 K HA 0.017 4.337 4.320 0.000 0.000 0.219 153 K C 1.132 177.733 176.600 0.002 0.000 1.023 153 K CA 1.474 57.763 56.287 0.003 0.000 1.003 153 K CB -0.715 31.787 32.500 0.004 0.000 0.842 153 K HN 0.308 nan 8.250 nan 0.000 0.445 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925