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 2zm6_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 0.000 176.163 176.300 -0.228 0.000 2.045 5 D CA 0.000 53.822 54.000 -0.296 0.000 0.868 5 D CB 0.000 40.602 40.800 -0.329 0.000 0.688 6 F N 1.114 121.066 119.950 0.003 0.000 2.623 6 F HA 0.174 4.701 4.527 0.000 0.000 0.383 6 F C 1.279 177.079 175.800 0.000 0.000 1.077 6 F CA 0.530 58.532 58.000 0.004 0.000 1.268 6 F CB 0.232 39.237 39.000 0.009 0.000 1.053 6 F HN 0.179 nan 8.300 nan 0.000 0.571 7 E N 3.433 123.761 120.200 0.213 0.000 2.092 7 E HA 0.093 4.443 4.350 0.000 0.000 0.271 7 E C -0.522 176.130 176.600 0.087 0.000 0.919 7 E CA -0.638 55.828 56.400 0.110 0.000 0.760 7 E CB 0.733 30.473 29.700 0.067 0.000 1.106 7 E HN 0.623 nan 8.360 nan 0.000 0.408 8 E N 4.945 125.180 120.200 0.059 0.000 2.344 8 E HA 0.089 4.439 4.350 0.000 0.000 0.270 8 E C -0.860 175.748 176.600 0.013 0.000 1.021 8 E CA -0.039 56.376 56.400 0.026 0.000 0.887 8 E CB 0.756 30.463 29.700 0.012 0.000 0.997 8 E HN 0.239 nan 8.360 nan 0.000 0.429 9 K N 4.960 125.363 120.400 0.003 0.000 2.507 9 K HA 0.215 4.535 4.320 0.000 0.000 0.251 9 K C -0.816 175.776 176.600 -0.013 0.000 0.943 9 K CA -0.820 55.465 56.287 -0.003 0.000 0.794 9 K CB 1.790 34.291 32.500 0.002 0.000 1.188 9 K HN 0.655 nan 8.250 nan 0.000 0.428 10 M N 6.278 125.867 119.600 -0.018 0.000 2.151 10 M HA 0.101 4.581 4.480 0.000 0.000 0.349 10 M C 0.794 177.082 176.300 -0.021 0.000 1.284 10 M CA -0.407 54.878 55.300 -0.025 0.000 1.173 10 M CB 0.265 32.845 32.600 -0.034 0.000 1.469 10 M HN 0.600 nan 8.290 nan 0.000 0.439 11 I N 4.855 125.413 120.570 -0.020 0.000 2.091 11 I HA -0.166 4.004 4.170 0.000 0.000 0.239 11 I C 0.654 176.768 176.117 -0.005 0.000 1.061 11 I CA 1.419 62.711 61.300 -0.013 0.000 1.317 11 I CB -0.779 37.212 38.000 -0.016 0.000 1.031 11 I HN 0.699 nan 8.210 nan 0.000 0.401 12 L N -0.633 120.587 121.223 -0.004 0.000 2.992 12 L HA 0.410 4.750 4.340 0.000 0.000 0.252 12 L C -1.279 175.590 176.870 -0.001 0.000 0.983 12 L CA -1.208 53.635 54.840 0.004 0.000 1.005 12 L CB 1.172 43.248 42.059 0.028 0.000 1.506 12 L HN 0.171 nan 8.230 nan 0.000 0.414 13 I N 0.258 120.827 120.570 -0.001 0.000 2.582 13 I HA 0.843 5.013 4.170 0.000 0.000 0.292 13 I C -0.633 175.513 176.117 0.049 0.000 1.066 13 I CA -0.711 60.586 61.300 -0.004 0.000 1.053 13 I CB 2.328 40.289 38.000 -0.065 0.000 1.241 13 I HN 0.932 nan 8.210 nan 0.000 0.421 14 R N 4.496 125.059 120.500 0.104 0.000 2.807 14 R HA 0.739 5.079 4.340 0.000 0.000 0.276 14 R C -1.248 175.213 176.300 0.268 0.000 0.979 14 R CA -1.036 55.161 56.100 0.162 0.000 0.928 14 R CB 1.941 32.339 30.300 0.164 0.000 1.191 14 R HN 0.832 nan 8.270 nan 0.000 0.471 15 R N 1.078 121.755 120.500 0.296 0.000 2.445 15 R HA 0.458 4.798 4.340 0.000 0.000 0.308 15 R C -1.020 175.415 176.300 0.225 0.000 0.961 15 R CA -0.799 55.499 56.100 0.330 0.000 0.862 15 R CB 1.768 32.274 30.300 0.344 0.000 1.144 15 R HN 0.677 nan 8.270 nan 0.000 0.447 16 T N 0.465 115.117 114.554 0.164 0.000 2.950 16 T HA 0.707 5.057 4.350 0.000 0.000 0.288 16 T C -0.390 174.337 174.700 0.045 0.000 1.035 16 T CA -0.906 61.263 62.100 0.114 0.000 1.028 16 T CB 1.886 70.812 68.868 0.096 0.000 1.109 16 T HN 0.737 nan 8.240 nan 0.000 0.514 17 A N 1.792 124.574 122.820 -0.063 0.000 2.355 17 A HA 0.771 5.091 4.320 0.000 0.000 0.317 17 A C -0.195 177.296 177.584 -0.154 0.000 1.094 17 A CA -1.014 50.878 52.037 -0.241 0.000 0.764 17 A CB 1.017 19.818 19.000 -0.331 0.000 1.230 17 A HN 0.884 nan 8.150 nan 0.000 0.448 18 R N 3.322 123.719 120.500 -0.172 0.000 2.599 18 R HA 0.688 5.028 4.340 0.000 0.000 0.295 18 R C -1.124 175.098 176.300 -0.130 0.000 0.963 18 R CA -0.706 55.332 56.100 -0.104 0.000 0.883 18 R CB 1.150 31.413 30.300 -0.061 0.000 1.171 18 R HN 0.597 nan 8.270 nan 0.000 0.450 19 M N 1.867 121.408 119.600 -0.097 0.000 2.368 19 M HA 0.390 4.870 4.480 0.000 0.000 0.311 19 M C -0.145 176.116 176.300 -0.065 0.000 1.168 19 M CA -0.260 54.985 55.300 -0.093 0.000 1.044 19 M CB 1.547 34.101 32.600 -0.077 0.000 1.506 19 M HN 0.710 nan 8.290 nan 0.000 0.475 20 Q N -0.422 119.343 119.800 -0.058 0.000 2.804 20 Q HA 0.464 4.804 4.340 0.000 0.000 0.302 20 Q C -1.511 174.469 176.000 -0.034 0.000 0.885 20 Q CA -0.623 55.156 55.803 -0.040 0.000 0.759 20 Q CB 2.016 30.733 28.738 -0.036 0.000 1.465 20 Q HN 0.830 nan 8.270 nan 0.000 0.432 21 A N -0.081 122.725 122.820 -0.024 0.000 2.492 21 A HA 0.468 4.788 4.320 0.000 0.000 0.254 21 A C 1.132 178.705 177.584 -0.018 0.000 1.091 21 A CA 1.328 53.353 52.037 -0.019 0.000 0.768 21 A CB -0.719 18.273 19.000 -0.013 0.000 1.028 21 A HN 1.204 nan 8.150 nan 0.000 0.498 22 G N 1.456 110.245 108.800 -0.018 0.000 2.205 22 G HA2 0.077 4.037 3.960 0.000 0.000 0.269 22 G HA3 0.077 4.037 3.960 0.000 0.000 0.269 22 G C 0.895 175.786 174.900 -0.016 0.000 0.977 22 G CA 0.974 46.066 45.100 -0.013 0.000 0.652 22 G HN 2.274 nan 8.290 nan 0.000 0.539 23 G N -1.809 106.974 108.800 -0.028 0.000 2.682 23 G HA2 0.669 4.629 3.960 0.000 0.000 0.290 23 G HA3 0.669 4.629 3.960 0.000 0.000 0.290 23 G C -0.544 174.310 174.900 -0.078 0.000 1.425 23 G CA -0.855 44.225 45.100 -0.034 0.000 0.807 23 G HN 0.403 nan 8.290 nan 0.000 0.482 24 R N 0.717 121.145 120.500 -0.120 0.000 2.835 24 R HA 0.225 4.565 4.340 0.000 0.000 0.290 24 R C -0.062 176.038 176.300 -0.333 0.000 1.410 24 R CA -0.668 55.272 56.100 -0.267 0.000 1.590 24 R CB 0.970 31.031 30.300 -0.397 0.000 1.288 24 R HN 0.392 nan 8.270 nan 0.000 0.637 25 R N 1.001 121.411 120.500 -0.150 0.000 2.486 25 R HA -0.081 4.259 4.340 0.000 0.000 0.304 25 R C -0.232 175.992 176.300 -0.128 0.000 0.913 25 R CA 0.718 56.780 56.100 -0.064 0.000 1.124 25 R CB 0.037 30.316 30.300 -0.034 0.000 0.891 25 R HN 0.126 nan 8.270 nan 0.000 0.410 26 F N 1.618 121.488 119.950 -0.134 0.000 2.352 26 F HA 0.447 4.974 4.527 0.000 0.000 0.304 26 F C 1.062 176.706 175.800 -0.260 0.000 1.215 26 F CA -0.190 57.682 58.000 -0.214 0.000 1.121 26 F CB 0.712 39.516 39.000 -0.328 0.000 1.329 26 F HN 0.293 nan 8.300 nan 0.000 0.528 27 R N 0.232 120.679 120.500 -0.089 0.000 2.563 27 R HA 0.339 4.679 4.340 0.000 0.000 0.262 27 R C -1.988 174.223 176.300 -0.150 0.000 1.128 27 R CA -0.630 55.389 56.100 -0.135 0.000 0.969 27 R CB 1.373 31.669 30.300 -0.007 0.000 1.251 27 R HN 0.492 nan 8.270 nan 0.000 0.442 28 F N 0.630 120.617 119.950 0.062 0.000 2.399 28 F HA 0.582 5.109 4.527 0.000 0.000 0.334 28 F C 1.163 176.944 175.800 -0.033 0.000 1.097 28 F CA -0.725 57.286 58.000 0.019 0.000 1.076 28 F CB 2.148 41.141 39.000 -0.013 0.000 1.162 28 F HN 0.517 nan 8.300 nan 0.000 0.495 29 G N 1.080 109.989 108.800 0.182 0.000 2.530 29 G HA2 0.687 4.647 3.960 0.000 0.000 0.316 29 G HA3 0.687 4.647 3.960 0.000 0.000 0.316 29 G C -1.740 173.069 174.900 -0.152 0.000 1.298 29 G CA -0.703 44.347 45.100 -0.082 0.000 0.948 29 G HN 0.862 nan 8.290 nan 0.000 0.486 30 A N 2.018 124.634 122.820 -0.339 0.000 2.401 30 A HA 0.867 5.187 4.320 0.000 0.000 0.310 30 A C -1.181 176.254 177.584 -0.249 0.000 1.075 30 A CA -0.658 51.246 52.037 -0.222 0.000 0.746 30 A CB 1.795 20.696 19.000 -0.164 0.000 1.277 30 A HN 0.802 nan 8.150 nan 0.000 0.425 31 L N 2.547 123.708 121.223 -0.103 0.000 2.439 31 L HA 0.659 4.999 4.340 0.000 0.000 0.270 31 L C -1.397 175.452 176.870 -0.035 0.000 0.972 31 L CA -0.633 54.185 54.840 -0.038 0.000 0.836 31 L CB 1.964 44.040 42.059 0.030 0.000 1.255 31 L HN 0.574 nan 8.230 nan 0.000 0.404 32 V N 4.031 123.928 119.914 -0.028 0.000 3.001 32 V HA 0.614 4.734 4.120 0.000 0.000 0.314 32 V C -0.568 175.510 176.094 -0.027 0.000 1.099 32 V CA -0.747 61.537 62.300 -0.027 0.000 0.989 32 V CB 2.492 34.299 31.823 -0.026 0.000 1.040 32 V HN 0.403 nan 8.190 nan 0.000 0.434 33 V N 2.108 122.008 119.914 -0.022 0.000 2.604 33 V HA 0.727 4.847 4.120 0.000 0.000 0.305 33 V C -0.658 175.431 176.094 -0.009 0.000 1.043 33 V CA -0.519 61.769 62.300 -0.020 0.000 0.888 33 V CB 1.956 33.770 31.823 -0.016 0.000 0.995 33 V HN 0.619 nan 8.190 nan 0.000 0.429 34 V N 2.554 122.461 119.914 -0.013 0.000 2.841 34 V HA 1.034 5.154 4.120 0.000 0.000 0.310 34 V C 0.331 176.462 176.094 0.062 0.000 1.090 34 V CA 0.148 62.450 62.300 0.004 0.000 0.930 34 V CB 1.861 33.631 31.823 -0.089 0.000 1.014 34 V HN 1.165 nan 8.190 nan 0.000 0.425 35 G N 1.804 110.718 108.800 0.190 0.000 2.488 35 G HA2 0.494 4.454 3.960 0.000 0.000 0.301 35 G HA3 0.494 4.454 3.960 0.000 0.000 0.301 35 G C -2.213 172.870 174.900 0.306 0.000 1.339 35 G CA -0.432 44.831 45.100 0.272 0.000 0.803 35 G HN 0.495 nan 8.290 nan 0.000 0.482 36 D N -0.955 119.553 120.400 0.179 0.000 2.272 36 D HA 0.434 5.074 4.640 0.000 0.000 0.247 36 D C 0.525 176.844 176.300 0.031 0.000 0.990 36 D CA -0.641 53.376 54.000 0.029 0.000 0.931 36 D CB 2.603 43.392 40.800 -0.019 0.000 1.195 36 D HN 0.296 nan 8.370 nan 0.000 0.477 37 R N 1.035 121.536 120.500 0.002 0.000 2.325 37 R HA -0.019 4.321 4.340 0.000 0.000 0.214 37 R C 1.169 177.472 176.300 0.005 0.000 0.961 37 R CA 0.500 56.604 56.100 0.008 0.000 1.086 37 R CB 0.172 30.472 30.300 0.001 0.000 1.037 37 R HN 0.258 nan 8.270 nan 0.000 0.493 38 Q N -1.431 118.371 119.800 0.003 0.000 2.019 38 Q HA 0.208 4.548 4.340 0.000 0.000 0.195 38 Q C 1.040 177.051 176.000 0.018 0.000 0.981 38 Q CA 1.861 57.666 55.803 0.004 0.000 0.832 38 Q CB 0.379 29.113 28.738 -0.007 0.000 0.902 38 Q HN 0.280 nan 8.270 nan 0.000 0.461 39 G N -0.836 107.984 108.800 0.033 0.000 4.882 39 G HA2 0.122 4.082 3.960 0.000 0.000 0.210 39 G HA3 0.122 4.082 3.960 0.000 0.000 0.210 39 G C -0.779 174.154 174.900 0.053 0.000 0.811 39 G CA -0.618 44.505 45.100 0.037 0.000 0.832 39 G HN -0.022 nan 8.290 nan 0.000 0.467 40 R N 0.811 121.362 120.500 0.085 0.000 2.387 40 R HA 0.631 4.971 4.340 0.000 0.000 0.314 40 R C -0.762 175.604 176.300 0.109 0.000 0.958 40 R CA -0.640 55.525 56.100 0.108 0.000 0.846 40 R CB 2.526 32.930 30.300 0.173 0.000 1.147 40 R HN 0.329 nan 8.270 nan 0.000 0.447 41 V N -0.756 119.195 119.914 0.061 0.000 2.525 41 V HA 0.735 4.855 4.120 0.000 0.000 0.299 41 V C 0.187 176.283 176.094 0.004 0.000 1.034 41 V CA -0.793 61.531 62.300 0.039 0.000 0.863 41 V CB 1.592 33.430 31.823 0.025 0.000 0.999 41 V HN 0.820 nan 8.190 nan 0.000 0.423 42 G N 2.988 111.773 108.800 -0.025 0.000 2.537 42 G HA2 0.787 4.747 3.960 0.000 0.000 0.297 42 G HA3 0.787 4.747 3.960 0.000 0.000 0.297 42 G C -0.996 173.881 174.900 -0.039 0.000 1.310 42 G CA -0.918 44.152 45.100 -0.051 0.000 1.027 42 G HN 1.459 nan 8.290 nan 0.000 0.505 43 L N -0.419 120.784 121.223 -0.034 0.000 3.055 43 L HA 0.553 4.893 4.340 0.000 0.000 0.261 43 L C -0.327 176.537 176.870 -0.010 0.000 0.939 43 L CA -0.438 54.380 54.840 -0.038 0.000 1.091 43 L CB 1.042 43.060 42.059 -0.068 0.000 1.690 43 L HN 0.956 nan 8.230 nan 0.000 0.520 44 G N 2.304 111.117 108.800 0.022 0.000 2.533 44 G HA2 0.603 4.563 3.960 0.000 0.000 0.304 44 G HA3 0.603 4.563 3.960 0.000 0.000 0.304 44 G C -2.057 172.928 174.900 0.143 0.000 1.263 44 G CA -0.510 44.655 45.100 0.108 0.000 0.964 44 G HN 0.400 nan 8.290 nan 0.000 0.479 45 F N 2.180 122.164 119.950 0.058 0.000 2.359 45 F HA 0.585 5.112 4.527 0.000 0.000 0.370 45 F C 0.552 176.472 175.800 0.199 0.000 1.077 45 F CA -1.052 56.984 58.000 0.061 0.000 1.136 45 F CB 1.046 40.059 39.000 0.023 0.000 1.387 45 F HN 0.529 nan 8.300 nan 0.000 0.468 46 G N 5.846 114.523 108.800 -0.204 0.000 2.350 46 G HA2 0.264 4.224 3.960 0.000 0.000 0.306 46 G HA3 0.264 4.224 3.960 0.000 0.000 0.306 46 G C -0.760 173.996 174.900 -0.240 0.000 1.094 46 G CA -0.589 44.460 45.100 -0.085 0.000 0.953 46 G HN 0.420 nan 8.290 nan 0.000 0.420 47 K N 0.993 121.349 120.400 -0.074 0.000 2.182 47 K HA 0.725 5.045 4.320 0.000 0.000 0.262 47 K C -0.394 176.239 176.600 0.054 0.000 0.957 47 K CA -0.364 55.909 56.287 -0.025 0.000 0.842 47 K CB 2.071 34.624 32.500 0.088 0.000 1.099 47 K HN 0.667 nan 8.250 nan 0.000 0.438 48 A N 3.405 126.276 122.820 0.084 0.000 2.586 48 A HA 0.424 4.744 4.320 0.000 0.000 0.291 48 A C -2.474 175.209 177.584 0.166 0.000 1.062 48 A CA -0.884 51.215 52.037 0.104 0.000 0.666 48 A CB 1.333 20.378 19.000 0.075 0.000 1.281 48 A HN 0.432 nan 8.150 nan 0.000 0.421 49 P HA 0.001 nan 4.420 nan 0.000 0.223 49 P C 0.030 177.508 177.300 0.296 0.000 1.151 49 P CA 1.175 64.345 63.100 0.116 0.000 0.787 49 P CB 0.365 32.106 31.700 0.068 0.000 0.788 50 E N -1.017 119.372 120.200 0.315 0.000 2.256 50 E HA 0.206 4.556 4.350 0.000 0.000 0.268 50 E C 0.820 177.483 176.600 0.105 0.000 0.877 50 E CA -0.731 55.844 56.400 0.290 0.000 0.757 50 E CB 2.695 32.466 29.700 0.118 0.000 1.183 50 E HN -0.328 nan 8.360 nan 0.000 0.418 51 V N 3.646 123.414 119.914 -0.243 0.000 2.219 51 V HA -0.213 3.907 4.120 0.000 0.000 0.248 51 V C -1.077 174.897 176.094 -0.199 0.000 1.053 51 V CA 1.954 64.008 62.300 -0.410 0.000 1.009 51 V CB -1.301 30.099 31.823 -0.705 0.000 0.636 51 V HN 0.631 nan 8.190 nan 0.000 0.445 52 P HA -0.180 nan 4.420 nan 0.000 0.216 52 P C 1.998 179.252 177.300 -0.077 0.000 1.150 52 P CA 1.503 64.539 63.100 -0.106 0.000 0.843 52 P CB -0.043 31.607 31.700 -0.084 0.000 0.787 53 L N -1.256 119.934 121.223 -0.055 0.000 2.027 53 L HA -0.147 4.193 4.340 0.000 0.000 0.206 53 L C 2.264 179.113 176.870 -0.034 0.000 1.074 53 L CA 1.695 56.516 54.840 -0.031 0.000 0.745 53 L CB -0.857 41.204 42.059 0.002 0.000 0.898 53 L HN -0.029 nan 8.230 nan 0.000 0.433 54 A N -0.571 122.232 122.820 -0.028 0.000 1.877 54 A HA -0.176 4.144 4.320 0.000 0.000 0.216 54 A C 2.199 179.740 177.584 -0.072 0.000 1.186 54 A CA 1.826 53.841 52.037 -0.037 0.000 0.620 54 A CB -0.888 18.099 19.000 -0.022 0.000 0.822 54 A HN 0.273 nan 8.150 nan 0.000 0.443 55 V N 0.151 120.013 119.914 -0.086 0.000 2.231 55 V HA -0.393 3.727 4.120 0.000 0.000 0.248 55 V C 2.658 178.712 176.094 -0.067 0.000 1.054 55 V CA 2.432 64.683 62.300 -0.082 0.000 1.015 55 V CB -1.112 30.660 31.823 -0.084 0.000 0.638 55 V HN 0.647 nan 8.190 nan 0.000 0.444 56 Q N -0.494 119.268 119.800 -0.064 0.000 2.197 56 Q HA -0.306 4.034 4.340 0.000 0.000 0.207 56 Q C 2.358 178.317 176.000 -0.068 0.000 0.984 56 Q CA 2.052 57.818 55.803 -0.061 0.000 0.869 56 Q CB -0.238 28.463 28.738 -0.061 0.000 0.906 56 Q HN 0.643 nan 8.270 nan 0.000 0.426 57 K N 0.428 120.782 120.400 -0.077 0.000 1.984 57 K HA -0.127 4.193 4.320 0.000 0.000 0.209 57 K C 2.123 178.639 176.600 -0.140 0.000 1.046 57 K CA 1.089 57.304 56.287 -0.119 0.000 0.934 57 K CB -0.217 32.218 32.500 -0.108 0.000 0.717 57 K HN 0.138 nan 8.250 nan 0.000 0.438 58 A N 1.026 123.803 122.820 -0.071 0.000 1.927 58 A HA -0.192 4.128 4.320 0.000 0.000 0.220 58 A C 2.316 179.904 177.584 0.007 0.000 1.185 58 A CA 2.337 54.376 52.037 0.003 0.000 0.639 58 A CB -1.678 17.301 19.000 -0.035 0.000 0.820 58 A HN 0.628 nan 8.150 nan 0.000 0.451 59 G N -1.238 107.550 108.800 -0.020 0.000 2.586 59 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 59 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 59 G C 1.502 176.424 174.900 0.035 0.000 1.216 59 G CA 1.520 46.615 45.100 -0.009 0.000 0.786 59 G HN 0.534 nan 8.290 nan 0.000 0.583 60 Y N 0.993 121.200 120.300 -0.155 0.000 2.030 60 Y HA -0.264 4.286 4.550 0.000 0.000 0.272 60 Y C 2.740 178.589 175.900 -0.085 0.000 1.185 60 Y CA 1.551 59.550 58.100 -0.170 0.000 1.120 60 Y CB -1.127 37.165 38.460 -0.279 0.000 0.955 60 Y HN 0.321 nan 8.280 nan 0.000 0.495 61 Y N -0.369 119.893 120.300 -0.064 0.000 2.081 61 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 61 Y C 2.853 178.680 175.900 -0.122 0.000 1.163 61 Y CA 1.297 59.298 58.100 -0.165 0.000 1.135 61 Y CB -1.565 36.852 38.460 -0.072 0.000 0.970 61 Y HN 0.202 nan 8.280 nan 0.000 0.498 62 A N -0.022 122.846 122.820 0.080 0.000 1.865 62 A HA -0.261 4.059 4.320 0.000 0.000 0.217 62 A C 2.324 179.863 177.584 -0.076 0.000 1.191 62 A CA 1.903 53.938 52.037 -0.005 0.000 0.623 62 A CB -0.879 18.104 19.000 -0.028 0.000 0.826 62 A HN 0.413 nan 8.150 nan 0.000 0.444 63 R N -0.713 119.718 120.500 -0.116 0.000 2.371 63 R HA -0.129 4.211 4.340 0.000 0.000 0.226 63 R C 2.016 178.243 176.300 -0.122 0.000 1.132 63 R CA 1.357 57.327 56.100 -0.217 0.000 1.027 63 R CB -0.120 30.066 30.300 -0.190 0.000 0.848 63 R HN 0.597 nan 8.270 nan 0.000 0.479 64 R N -1.558 118.901 120.500 -0.068 0.000 2.167 64 R HA 0.107 4.447 4.340 0.000 0.000 0.201 64 R C 0.433 176.714 176.300 -0.032 0.000 1.024 64 R CA 0.275 56.348 56.100 -0.046 0.000 1.053 64 R CB 0.176 30.437 30.300 -0.064 0.000 0.987 64 R HN 0.038 nan 8.270 nan 0.000 0.493 65 N N 1.041 119.724 118.700 -0.030 0.000 2.802 65 N HA 0.101 4.841 4.740 0.000 0.000 0.288 65 N C -0.479 175.021 175.510 -0.017 0.000 1.268 65 N CA 0.356 53.395 53.050 -0.018 0.000 1.035 65 N CB 0.249 38.729 38.487 -0.012 0.000 1.353 65 N HN 0.078 nan 8.380 nan 0.000 0.522 66 M N 0.034 119.624 119.600 -0.017 0.000 2.226 66 M HA 0.235 4.715 4.480 0.000 0.000 0.324 66 M C 0.065 176.372 176.300 0.013 0.000 1.112 66 M CA -0.302 54.997 55.300 -0.002 0.000 1.176 66 M CB 0.849 33.455 32.600 0.010 0.000 1.430 66 M HN -0.231 nan 8.290 nan 0.000 0.462 67 V N 1.276 121.202 119.914 0.020 0.000 2.462 67 V HA 0.199 4.319 4.120 0.000 0.000 0.288 67 V C -0.025 176.086 176.094 0.029 0.000 1.020 67 V CA -0.863 61.449 62.300 0.020 0.000 0.857 67 V CB 1.359 33.188 31.823 0.010 0.000 1.013 67 V HN 0.836 nan 8.190 nan 0.000 0.431 68 E N 2.716 122.936 120.200 0.033 0.000 2.529 68 E HA 0.210 4.560 4.350 0.000 0.000 0.259 68 E C -0.831 175.787 176.600 0.029 0.000 0.966 68 E CA 0.166 56.587 56.400 0.035 0.000 0.937 68 E CB 0.975 30.695 29.700 0.034 0.000 0.923 68 E HN 0.497 nan 8.360 nan 0.000 0.468 69 V N 7.065 126.996 119.914 0.029 0.000 2.448 69 V HA 0.282 4.402 4.120 0.000 0.000 0.295 69 V C -2.130 173.979 176.094 0.026 0.000 1.025 69 V CA -1.867 60.447 62.300 0.024 0.000 0.859 69 V CB 1.569 33.402 31.823 0.017 0.000 0.988 69 V HN 0.735 nan 8.190 nan 0.000 0.431 70 P HA 0.284 nan 4.420 nan 0.000 0.268 70 P C -0.556 176.761 177.300 0.030 0.000 1.205 70 P CA -0.039 63.083 63.100 0.036 0.000 0.771 70 P CB 0.471 32.204 31.700 0.055 0.000 0.858 71 L N 2.158 123.396 121.223 0.026 0.000 2.625 71 L HA 0.208 4.548 4.340 0.000 0.000 0.255 71 L C 0.424 177.306 176.870 0.019 0.000 1.493 71 L CA -0.444 54.408 54.840 0.021 0.000 0.796 71 L CB 0.705 42.774 42.059 0.016 0.000 1.064 71 L HN 0.453 nan 8.230 nan 0.000 0.516 72 Q N 1.945 121.760 119.800 0.024 0.000 2.264 72 Q HA -0.073 4.267 4.340 0.000 0.000 0.296 72 Q C 0.315 176.324 176.000 0.016 0.000 1.103 72 Q CA 0.257 56.073 55.803 0.021 0.000 0.967 72 Q CB 0.396 29.151 28.738 0.028 0.000 1.090 72 Q HN 0.447 nan 8.270 nan 0.000 0.379 73 N N 3.758 122.465 118.700 0.012 0.000 2.693 73 N HA -0.284 4.456 4.740 0.000 0.000 0.255 73 N C 0.699 176.214 175.510 0.008 0.000 0.975 73 N CA 1.389 54.444 53.050 0.009 0.000 0.792 73 N CB -1.170 37.322 38.487 0.008 0.000 0.931 73 N HN 1.010 nan 8.380 nan 0.000 0.541 74 G N -2.980 105.825 108.800 0.008 0.000 2.213 74 G HA2 -0.305 3.655 3.960 0.000 0.000 0.236 74 G HA3 -0.305 3.655 3.960 0.000 0.000 0.236 74 G C 0.395 175.299 174.900 0.007 0.000 0.991 74 G CA 0.699 45.803 45.100 0.007 0.000 0.629 74 G HN 0.531 nan 8.290 nan 0.000 0.517 75 T N 0.351 114.910 114.554 0.009 0.000 2.844 75 T HA 0.707 5.057 4.350 0.000 0.000 0.274 75 T C 0.266 174.972 174.700 0.009 0.000 0.991 75 T CA -0.519 61.585 62.100 0.007 0.000 0.983 75 T CB 1.857 70.730 68.868 0.009 0.000 1.310 75 T HN 0.243 nan 8.240 nan 0.000 0.596 76 I N 3.248 123.820 120.570 0.003 0.000 2.315 76 I HA 0.224 4.394 4.170 0.000 0.000 0.291 76 I C -1.162 174.970 176.117 0.025 0.000 1.006 76 I CA -2.463 58.834 61.300 -0.004 0.000 1.265 76 I CB 2.136 40.111 38.000 -0.042 0.000 1.387 76 I HN 0.482 nan 8.210 nan 0.000 0.475 77 P HA -0.161 nan 4.420 nan 0.000 0.224 77 P C -0.591 176.863 177.300 0.256 0.000 1.142 77 P CA 1.467 64.660 63.100 0.154 0.000 0.778 77 P CB -0.289 31.529 31.700 0.197 0.000 0.764 78 H N -4.524 114.549 119.070 0.006 0.000 3.093 78 H HA 0.432 4.988 4.556 0.000 0.000 0.312 78 H C -0.735 174.598 175.328 0.007 0.000 1.213 78 H CA -1.199 54.853 56.048 0.006 0.000 1.366 78 H CB -0.027 29.739 29.762 0.006 0.000 1.998 78 H HN -0.298 nan 8.280 nan 0.000 0.522 79 E N 1.718 121.931 120.200 0.021 0.000 2.494 79 E HA 0.397 4.747 4.350 0.000 0.000 0.262 79 E C -0.077 176.470 176.600 -0.088 0.000 1.294 79 E CA 0.668 57.046 56.400 -0.037 0.000 1.062 79 E CB 0.386 30.094 29.700 0.013 0.000 0.982 79 E HN 0.676 nan 8.360 nan 0.000 0.495 80 I N -4.338 116.196 120.570 -0.060 0.000 2.624 80 I HA 0.277 4.447 4.170 0.000 0.000 0.293 80 I C -1.429 174.675 176.117 -0.022 0.000 1.774 80 I CA -0.823 60.451 61.300 -0.044 0.000 1.013 80 I CB 1.532 39.476 38.000 -0.093 0.000 1.557 80 I HN 0.297 nan 8.210 nan 0.000 0.509 81 E N 3.968 124.169 120.200 0.001 0.000 2.222 81 E HA 0.801 5.151 4.350 0.000 0.000 0.267 81 E C -1.425 175.187 176.600 0.020 0.000 0.884 81 E CA -1.209 55.197 56.400 0.011 0.000 0.764 81 E CB 3.278 32.988 29.700 0.017 0.000 1.169 81 E HN 0.459 nan 8.360 nan 0.000 0.413 82 V N 2.823 122.755 119.914 0.030 0.000 2.524 82 V HA 0.171 4.291 4.120 0.000 0.000 0.297 82 V C -0.400 175.743 176.094 0.082 0.000 1.035 82 V CA -0.835 61.495 62.300 0.050 0.000 0.867 82 V CB 1.641 33.489 31.823 0.042 0.000 1.004 82 V HN 0.645 nan 8.190 nan 0.000 0.426 83 E N 3.388 123.639 120.200 0.086 0.000 2.289 83 E HA 0.287 4.637 4.350 0.000 0.000 0.278 83 E C -1.114 175.596 176.600 0.182 0.000 1.032 83 E CA -0.258 56.200 56.400 0.096 0.000 0.854 83 E CB 1.236 30.962 29.700 0.044 0.000 1.046 83 E HN 0.529 nan 8.360 nan 0.000 0.409 84 F N 2.918 122.862 119.950 -0.010 0.000 2.471 84 F HA 0.284 4.811 4.527 0.000 0.000 0.318 84 F C 0.982 176.763 175.800 -0.032 0.000 1.308 84 F CA -0.129 57.858 58.000 -0.022 0.000 1.162 84 F CB 0.119 39.114 39.000 -0.008 0.000 1.383 84 F HN 0.723 nan 8.300 nan 0.000 0.552 85 G N 1.955 110.600 108.800 -0.260 0.000 4.728 85 G HA2 -0.478 3.482 3.960 0.000 0.000 0.233 85 G HA3 -0.478 3.482 3.960 0.000 0.000 0.233 85 G C 1.361 176.191 174.900 -0.117 0.000 1.486 85 G CA 0.875 45.828 45.100 -0.244 0.000 1.349 85 G HN 0.912 nan 8.290 nan 0.000 0.779 86 A N 0.242 123.007 122.820 -0.091 0.000 1.864 86 A HA 0.581 4.901 4.320 0.000 0.000 0.213 86 A C 1.833 179.436 177.584 0.032 0.000 1.266 86 A CA 2.124 54.150 52.037 -0.018 0.000 0.612 86 A CB -0.697 18.301 19.000 -0.003 0.000 0.940 86 A HN 1.923 nan 8.150 nan 0.000 0.463 87 S N 0.260 116.012 115.700 0.087 0.000 2.586 87 S HA 0.595 5.065 4.470 0.000 0.000 0.274 87 S C -0.543 174.122 174.600 0.109 0.000 1.281 87 S CA -0.705 57.553 58.200 0.097 0.000 1.035 87 S CB 1.168 64.442 63.200 0.123 0.000 0.962 87 S HN 0.382 nan 8.310 nan 0.000 0.512 88 K N 1.284 121.728 120.400 0.073 0.000 2.267 88 K HA 0.628 4.948 4.320 0.000 0.000 0.246 88 K C -1.065 175.565 176.600 0.050 0.000 0.954 88 K CA -0.688 55.637 56.287 0.064 0.000 0.824 88 K CB 1.807 34.332 32.500 0.042 0.000 1.167 88 K HN 0.579 nan 8.250 nan 0.000 0.431 89 I N 1.955 122.549 120.570 0.040 0.000 2.533 89 I HA 0.214 4.384 4.170 0.000 0.000 0.290 89 I C -0.791 175.332 176.117 0.010 0.000 1.056 89 I CA -1.147 60.166 61.300 0.021 0.000 1.057 89 I CB 2.264 40.272 38.000 0.013 0.000 1.240 89 I HN 0.224 nan 8.210 nan 0.000 0.423 90 V N 7.292 127.209 119.914 0.006 0.000 2.439 90 V HA 0.424 4.544 4.120 0.000 0.000 0.282 90 V C -0.075 176.013 176.094 -0.010 0.000 1.039 90 V CA -0.338 61.962 62.300 -0.001 0.000 0.913 90 V CB 1.743 33.568 31.823 0.003 0.000 0.983 90 V HN 0.443 nan 8.190 nan 0.000 0.460 91 L N 5.618 126.828 121.223 -0.022 0.000 2.356 91 L HA 0.647 4.987 4.340 0.000 0.000 0.277 91 L C -0.442 176.406 176.870 -0.035 0.000 0.996 91 L CA -0.542 54.278 54.840 -0.034 0.000 0.822 91 L CB 1.869 43.895 42.059 -0.056 0.000 1.256 91 L HN 0.592 nan 8.230 nan 0.000 0.413 92 K N 6.039 126.424 120.400 -0.025 0.000 2.565 92 K HA 0.498 4.818 4.320 0.000 0.000 0.249 92 K C -2.769 173.824 176.600 -0.011 0.000 0.958 92 K CA -1.445 54.833 56.287 -0.015 0.000 0.806 92 K CB 2.721 35.218 32.500 -0.005 0.000 1.194 92 K HN 0.140 nan 8.250 nan 0.000 0.434 93 P HA 0.173 nan 4.420 nan 0.000 0.271 93 P C -1.177 176.127 177.300 0.006 0.000 1.218 93 P CA -0.214 62.886 63.100 0.001 0.000 0.780 93 P CB 1.599 33.306 31.700 0.011 0.000 0.901 94 A N 1.896 124.719 122.820 0.006 0.000 2.524 94 A HA 0.769 5.089 4.320 0.000 0.000 0.286 94 A C -0.810 176.778 177.584 0.007 0.000 1.203 94 A CA -0.689 51.352 52.037 0.006 0.000 0.736 94 A CB 1.093 20.096 19.000 0.004 0.000 1.322 94 A HN 0.535 nan 8.150 nan 0.000 0.424 95 A N 0.316 123.140 122.820 0.006 0.000 2.322 95 A HA 0.700 5.020 4.320 0.000 0.000 0.269 95 A C -2.586 175.001 177.584 0.005 0.000 1.094 95 A CA -1.469 50.572 52.037 0.006 0.000 0.807 95 A CB -0.499 18.504 19.000 0.006 0.000 1.047 95 A HN 0.468 nan 8.150 nan 0.000 0.487 96 P HA 0.265 nan 4.420 nan 0.000 0.265 96 P C 0.991 178.293 177.300 0.003 0.000 1.193 96 P CA 2.122 65.224 63.100 0.004 0.000 0.765 96 P CB 0.722 32.424 31.700 0.004 0.000 0.823 97 G N 1.916 110.717 108.800 0.003 0.000 2.238 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 97 G C 1.049 175.951 174.900 0.002 0.000 0.996 97 G CA 0.392 45.493 45.100 0.002 0.000 0.632 97 G HN 0.471 nan 8.290 nan 0.000 0.503 98 T N 1.069 115.624 114.554 0.002 0.000 3.043 98 T HA 0.435 4.785 4.350 0.000 0.000 0.263 98 T C 1.678 176.379 174.700 0.002 0.000 1.094 98 T CA 1.472 63.574 62.100 0.002 0.000 1.127 98 T CB -0.154 68.716 68.868 0.003 0.000 0.905 98 T HN 2.107 nan 8.240 nan 0.000 0.490 99 G N 1.775 110.576 108.800 0.001 0.000 2.999 99 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 99 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 99 G C -0.138 174.762 174.900 0.000 0.000 1.551 99 G CA -0.638 44.463 45.100 0.001 0.000 1.126 99 G HN 0.440 nan 8.290 nan 0.000 0.603 100 V N 2.279 122.193 119.914 -0.000 0.000 2.872 100 V HA 0.134 4.254 4.120 0.000 0.000 0.302 100 V C 1.423 177.517 176.094 -0.001 0.000 1.166 100 V CA 1.141 63.441 62.300 -0.001 0.000 1.298 100 V CB 0.534 32.356 31.823 -0.001 0.000 0.894 100 V HN 0.652 nan 8.190 nan 0.000 0.509 101 I N 4.034 124.603 120.570 -0.001 0.000 2.719 101 I HA 0.594 4.764 4.170 0.000 0.000 0.275 101 I C 0.159 176.276 176.117 -0.000 0.000 1.228 101 I CA 0.110 61.410 61.300 -0.000 0.000 1.035 101 I CB 0.791 38.791 38.000 0.001 0.000 1.286 101 I HN 0.817 nan 8.210 nan 0.000 0.531 102 A N 3.225 126.045 122.820 -0.000 0.000 3.065 102 A HA 0.986 5.306 4.320 0.000 0.000 0.293 102 A C -0.451 177.134 177.584 0.001 0.000 1.213 102 A CA -0.405 51.633 52.037 0.000 0.000 0.667 102 A CB 0.962 19.961 19.000 -0.002 0.000 1.412 102 A HN 0.443 nan 8.150 nan 0.000 0.601 103 G N -2.729 106.072 108.800 0.002 0.000 2.568 103 G HA2 0.637 4.597 3.960 0.000 0.000 0.313 103 G HA3 0.637 4.597 3.960 0.000 0.000 0.313 103 G C 0.943 175.844 174.900 0.001 0.000 1.227 103 G CA 0.421 45.523 45.100 0.003 0.000 0.979 103 G HN 1.838 nan 8.290 nan 0.000 0.486 104 A N -0.430 122.391 122.820 0.002 0.000 1.827 104 A HA -0.238 4.082 4.320 0.000 0.000 0.262 104 A C 2.539 180.122 177.584 -0.003 0.000 2.408 104 A CA 3.171 55.209 52.037 0.001 0.000 0.827 104 A CB -1.294 17.708 19.000 0.004 0.000 0.840 104 A HN 1.036 nan 8.150 nan 0.000 0.513 105 V N 0.561 120.473 119.914 -0.003 0.000 2.237 105 V HA -0.174 3.946 4.120 0.000 0.000 0.245 105 V C -0.049 176.037 176.094 -0.015 0.000 1.046 105 V CA 2.690 64.984 62.300 -0.009 0.000 1.007 105 V CB -1.523 30.295 31.823 -0.007 0.000 0.638 105 V HN 0.495 nan 8.190 nan 0.000 0.445 106 P HA -0.064 nan 4.420 nan 0.000 0.221 106 P C 1.636 178.929 177.300 -0.012 0.000 1.150 106 P CA 1.079 64.170 63.100 -0.014 0.000 0.800 106 P CB -0.048 31.646 31.700 -0.010 0.000 0.787 107 R N 0.003 120.498 120.500 -0.008 0.000 2.082 107 R HA -0.107 4.233 4.340 0.000 0.000 0.234 107 R C 2.309 178.606 176.300 -0.006 0.000 1.136 107 R CA 1.769 57.866 56.100 -0.005 0.000 0.935 107 R CB -1.309 28.989 30.300 -0.003 0.000 0.842 107 R HN 0.101 nan 8.270 nan 0.000 0.430 108 A N 1.298 124.114 122.820 -0.007 0.000 1.940 108 A HA -0.225 4.095 4.320 0.000 0.000 0.221 108 A C 2.155 179.734 177.584 -0.008 0.000 1.190 108 A CA 1.752 53.784 52.037 -0.007 0.000 0.647 108 A CB -0.706 18.288 19.000 -0.011 0.000 0.821 108 A HN 0.283 nan 8.150 nan 0.000 0.457 109 I N -0.841 119.720 120.570 -0.014 0.000 2.286 109 I HA -0.188 3.982 4.170 0.000 0.000 0.245 109 I C 2.338 178.451 176.117 -0.008 0.000 1.104 109 I CA 0.955 62.245 61.300 -0.016 0.000 1.397 109 I CB -0.379 37.604 38.000 -0.028 0.000 1.072 109 I HN 0.296 nan 8.210 nan 0.000 0.417 110 L N 0.230 121.448 121.223 -0.008 0.000 2.072 110 L HA -0.132 4.208 4.340 0.000 0.000 0.205 110 L C 2.517 179.388 176.870 0.001 0.000 1.079 110 L CA 1.153 55.990 54.840 -0.005 0.000 0.752 110 L CB -0.731 41.323 42.059 -0.008 0.000 0.906 110 L HN 0.205 nan 8.230 nan 0.000 0.436 111 E N 0.634 120.835 120.200 0.001 0.000 2.086 111 E HA -0.270 4.080 4.350 0.000 0.000 0.205 111 E C 2.224 178.830 176.600 0.010 0.000 1.027 111 E CA 1.548 57.951 56.400 0.005 0.000 0.830 111 E CB -0.262 29.441 29.700 0.004 0.000 0.751 111 E HN 0.478 nan 8.360 nan 0.000 0.456 112 L N -0.058 121.174 121.223 0.015 0.000 2.376 112 L HA -0.051 4.289 4.340 0.000 0.000 0.219 112 L C 2.359 179.247 176.870 0.031 0.000 1.133 112 L CA 0.532 55.389 54.840 0.028 0.000 0.816 112 L CB -0.459 41.623 42.059 0.038 0.000 0.933 112 L HN 0.095 nan 8.230 nan 0.000 0.449 113 A N -0.022 122.810 122.820 0.020 0.000 2.209 113 A HA 0.162 4.482 4.320 0.000 0.000 0.212 113 A C 1.896 179.491 177.584 0.018 0.000 1.158 113 A CA 0.971 53.020 52.037 0.020 0.000 0.742 113 A CB -0.471 18.535 19.000 0.010 0.000 0.790 113 A HN 0.540 nan 8.150 nan 0.000 0.472 114 G N -1.695 107.114 108.800 0.015 0.000 2.179 114 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 114 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 114 G C 0.263 175.167 174.900 0.007 0.000 0.977 114 G CA 0.138 45.244 45.100 0.011 0.000 0.641 114 G HN 0.859 nan 8.290 nan 0.000 0.533 115 V N 0.428 120.345 119.914 0.005 0.000 2.763 115 V HA 0.440 4.560 4.120 0.000 0.000 0.306 115 V C 1.474 177.570 176.094 0.002 0.000 1.059 115 V CA 1.447 63.749 62.300 0.002 0.000 1.138 115 V CB 1.343 33.165 31.823 -0.002 0.000 0.940 115 V HN 0.473 nan 8.190 nan 0.000 0.489 116 T N 1.799 116.354 114.554 0.002 0.000 3.098 116 T HA 0.169 4.519 4.350 0.000 0.000 0.246 116 T C 0.064 174.765 174.700 0.001 0.000 0.983 116 T CA 0.346 62.447 62.100 0.002 0.000 1.094 116 T CB 0.170 69.040 68.868 0.002 0.000 1.035 116 T HN 0.837 nan 8.240 nan 0.000 0.456 117 D N 0.700 121.101 120.400 0.001 0.000 2.787 117 D HA 0.699 5.339 4.640 0.000 0.000 0.246 117 D C -0.937 175.362 176.300 -0.000 0.000 1.150 117 D CA -0.378 53.622 54.000 0.001 0.000 0.864 117 D CB 2.631 43.432 40.800 0.002 0.000 1.481 117 D HN 0.405 nan 8.370 nan 0.000 0.509 118 I N 0.446 121.016 120.570 -0.001 0.000 2.793 118 I HA 0.278 4.448 4.170 0.000 0.000 0.295 118 I C -2.113 174.002 176.117 -0.004 0.000 1.610 118 I CA -0.743 60.554 61.300 -0.004 0.000 0.986 118 I CB 1.308 39.304 38.000 -0.007 0.000 1.402 118 I HN 0.347 nan 8.210 nan 0.000 0.500 119 L N 6.022 127.242 121.223 -0.005 0.000 2.324 119 L HA 0.457 4.797 4.340 0.000 0.000 0.274 119 L C -0.072 176.795 176.870 -0.005 0.000 1.012 119 L CA -0.345 54.493 54.840 -0.003 0.000 0.859 119 L CB 1.489 43.548 42.059 -0.001 0.000 1.224 119 L HN 0.635 nan 8.230 nan 0.000 0.429 120 T N 1.504 116.056 114.554 -0.004 0.000 2.852 120 T HA 0.584 4.934 4.350 0.000 0.000 0.281 120 T C -0.291 174.409 174.700 0.000 0.000 0.993 120 T CA -0.677 61.421 62.100 -0.004 0.000 0.933 120 T CB 1.354 70.220 68.868 -0.003 0.000 1.187 120 T HN 0.273 nan 8.240 nan 0.000 0.559 121 K N 0.968 121.369 120.400 0.002 0.000 2.661 121 K HA 0.114 4.434 4.320 0.000 0.000 0.288 121 K C -1.913 174.693 176.600 0.010 0.000 1.133 121 K CA -0.075 56.216 56.287 0.006 0.000 1.061 121 K CB 0.542 33.046 32.500 0.006 0.000 1.400 121 K HN 0.670 nan 8.250 nan 0.000 0.427 122 E N 3.944 124.152 120.200 0.013 0.000 2.216 122 E HA 0.620 4.970 4.350 0.000 0.000 0.279 122 E C -0.399 176.213 176.600 0.020 0.000 0.997 122 E CA -0.866 55.544 56.400 0.018 0.000 0.817 122 E CB 1.410 31.122 29.700 0.019 0.000 1.096 122 E HN 0.387 nan 8.360 nan 0.000 0.393 123 L N 1.358 122.596 121.223 0.025 0.000 2.424 123 L HA 0.577 4.917 4.340 0.000 0.000 0.258 123 L C 0.494 177.380 176.870 0.028 0.000 0.995 123 L CA -0.585 54.269 54.840 0.023 0.000 0.821 123 L CB 2.040 44.111 42.059 0.020 0.000 1.383 123 L HN 0.874 nan 8.230 nan 0.000 0.410 124 G N 1.197 110.011 108.800 0.023 0.000 2.498 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.245 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.245 124 G C -0.191 174.724 174.900 0.026 0.000 1.204 124 G CA 0.032 45.145 45.100 0.022 0.000 0.933 124 G HN 0.683 nan 8.290 nan 0.000 0.574 125 S N 0.267 115.985 115.700 0.029 0.000 2.549 125 S HA 0.503 4.973 4.470 0.000 0.000 0.279 125 S C 1.051 175.678 174.600 0.044 0.000 1.321 125 S CA 0.080 58.300 58.200 0.033 0.000 1.054 125 S CB 0.330 63.549 63.200 0.032 0.000 0.899 125 S HN 0.547 nan 8.310 nan 0.000 0.497 126 R N 3.448 123.972 120.500 0.040 0.000 3.585 126 R HA 0.178 4.518 4.340 0.000 0.000 0.324 126 R C -0.165 176.165 176.300 0.049 0.000 1.372 126 R CA -0.301 55.825 56.100 0.043 0.000 1.291 126 R CB -0.167 30.152 30.300 0.032 0.000 1.470 126 R HN 0.470 nan 8.270 nan 0.000 0.633 127 N N 2.735 121.473 118.700 0.064 0.000 2.415 127 N HA 0.035 4.775 4.740 0.000 0.000 0.250 127 N C -1.528 174.029 175.510 0.080 0.000 1.127 127 N CA -1.718 51.376 53.050 0.073 0.000 0.945 127 N CB 1.150 39.688 38.487 0.084 0.000 1.196 127 N HN 0.070 nan 8.380 nan 0.000 0.499 128 P HA -0.281 nan 4.420 nan 0.000 0.222 128 P C 1.585 178.909 177.300 0.040 0.000 1.147 128 P CA 1.408 64.536 63.100 0.046 0.000 0.958 128 P CB 0.318 32.048 31.700 0.051 0.000 0.788 129 I N 0.275 120.883 120.570 0.063 0.000 2.064 129 I HA -0.333 3.837 4.170 0.000 0.000 0.234 129 I C 2.508 178.730 176.117 0.175 0.000 1.019 129 I CA 2.165 63.493 61.300 0.046 0.000 1.301 129 I CB -1.134 36.926 38.000 0.101 0.000 1.017 129 I HN -0.054 nan 8.210 nan 0.000 0.392 130 N N 0.549 119.436 118.700 0.313 0.000 2.036 130 N HA -0.196 4.544 4.740 0.000 0.000 0.195 130 N C 1.962 177.604 175.510 0.220 0.000 1.037 130 N CA 1.540 54.844 53.050 0.424 0.000 0.855 130 N CB -0.523 38.185 38.487 0.369 0.000 1.033 130 N HN 0.250 nan 8.380 nan 0.000 0.423 131 I N 1.590 122.239 120.570 0.132 0.000 2.143 131 I HA -0.303 3.867 4.170 0.000 0.000 0.245 131 I C 2.300 178.421 176.117 0.006 0.000 1.068 131 I CA 1.207 62.546 61.300 0.064 0.000 1.326 131 I CB -1.244 36.782 38.000 0.043 0.000 1.028 131 I HN 0.074 nan 8.210 nan 0.000 0.412 132 A N 0.066 122.870 122.820 -0.027 0.000 1.835 132 A HA -0.256 4.064 4.320 0.000 0.000 0.215 132 A C 2.276 179.786 177.584 -0.123 0.000 1.199 132 A CA 1.537 53.513 52.037 -0.102 0.000 0.615 132 A CB -1.404 17.483 19.000 -0.187 0.000 0.838 132 A HN 0.409 nan 8.150 nan 0.000 0.444 133 Y N -0.027 120.129 120.300 -0.240 0.000 2.132 133 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 133 Y C 2.931 178.464 175.900 -0.612 0.000 1.193 133 Y CA 1.158 58.970 58.100 -0.480 0.000 1.157 133 Y CB -0.307 37.715 38.460 -0.730 0.000 0.966 133 Y HN 0.392 nan 8.280 nan 0.000 0.511 134 A N -0.506 122.122 122.820 -0.319 0.000 1.873 134 A HA -0.180 4.140 4.320 0.000 0.000 0.215 134 A C 2.153 179.673 177.584 -0.106 0.000 1.186 134 A CA 2.042 53.954 52.037 -0.208 0.000 0.616 134 A CB -1.159 17.834 19.000 -0.012 0.000 0.823 134 A HN 0.396 nan 8.150 nan 0.000 0.442 135 T N 0.038 114.546 114.554 -0.076 0.000 3.077 135 T HA -0.064 4.286 4.350 0.000 0.000 0.269 135 T C 1.662 176.325 174.700 -0.062 0.000 1.146 135 T CA 1.150 63.218 62.100 -0.054 0.000 1.091 135 T CB -0.194 68.647 68.868 -0.046 0.000 0.892 135 T HN 0.246 nan 8.240 nan 0.000 0.533 136 M N 0.936 120.485 119.600 -0.085 0.000 2.351 136 M HA 0.191 4.671 4.480 0.000 0.000 0.250 136 M C 2.244 178.508 176.300 -0.061 0.000 1.145 136 M CA 1.072 56.331 55.300 -0.068 0.000 1.192 136 M CB -1.169 31.390 32.600 -0.068 0.000 1.267 136 M HN 0.147 nan 8.290 nan 0.000 0.467 137 E N 0.471 120.619 120.200 -0.087 0.000 2.273 137 E HA -0.173 4.177 4.350 0.000 0.000 0.198 137 E C 1.814 178.397 176.600 -0.028 0.000 1.002 137 E CA 1.007 57.379 56.400 -0.048 0.000 0.828 137 E CB -0.023 29.653 29.700 -0.041 0.000 0.747 137 E HN 0.453 nan 8.360 nan 0.000 0.491 138 A N 1.354 124.150 122.820 -0.041 0.000 1.829 138 A HA -0.214 4.106 4.320 0.000 0.000 0.216 138 A C 2.147 179.707 177.584 -0.040 0.000 1.207 138 A CA 1.251 53.267 52.037 -0.035 0.000 0.622 138 A CB -0.930 18.046 19.000 -0.039 0.000 0.846 138 A HN 0.168 nan 8.150 nan 0.000 0.447 139 L N -0.959 120.239 121.223 -0.040 0.000 2.021 139 L HA -0.285 4.055 4.340 0.000 0.000 0.215 139 L C 2.846 179.705 176.870 -0.018 0.000 1.074 139 L CA 1.924 56.744 54.840 -0.034 0.000 0.760 139 L CB -0.685 41.359 42.059 -0.025 0.000 0.889 139 L HN 0.421 nan 8.230 nan 0.000 0.433 140 R N -0.275 120.219 120.500 -0.011 0.000 2.204 140 R HA -0.244 4.096 4.340 0.000 0.000 0.253 140 R C 2.237 178.547 176.300 0.017 0.000 1.172 140 R CA 1.586 57.688 56.100 0.004 0.000 0.994 140 R CB -0.346 29.955 30.300 0.002 0.000 0.874 140 R HN 0.612 nan 8.270 nan 0.000 0.462 141 Q N 0.432 120.240 119.800 0.014 0.000 2.096 141 Q HA 0.042 4.382 4.340 0.000 0.000 0.197 141 Q C 0.538 176.589 176.000 0.085 0.000 0.964 141 Q CA 0.155 55.983 55.803 0.041 0.000 0.838 141 Q CB -0.041 28.719 28.738 0.037 0.000 0.906 141 Q HN 0.301 nan 8.270 nan 0.000 0.444 142 L N 2.912 124.155 121.223 0.033 0.000 2.742 142 L HA -0.168 4.172 4.340 0.000 0.000 0.297 142 L C -0.251 176.793 176.870 0.290 0.000 1.238 142 L CA 0.842 55.744 54.840 0.104 0.000 0.895 142 L CB -0.386 41.667 42.059 -0.009 0.000 1.166 142 L HN 0.215 nan 8.230 nan 0.000 0.494 143 R N 1.178 122.027 120.500 0.582 0.000 2.574 143 R HA 0.517 4.857 4.340 0.000 0.000 0.288 143 R C -0.677 175.644 176.300 0.035 0.000 1.004 143 R CA -0.849 55.347 56.100 0.160 0.000 0.895 143 R CB 1.094 31.422 30.300 0.047 0.000 1.191 143 R HN 0.398 nan 8.270 nan 0.000 0.444 144 T N 1.438 116.011 114.554 0.032 0.000 2.856 144 T HA 0.005 4.355 4.350 0.000 0.000 0.306 144 T C 1.192 175.869 174.700 -0.037 0.000 1.062 144 T CA -0.633 61.474 62.100 0.010 0.000 1.083 144 T CB 0.974 69.852 68.868 0.016 0.000 0.984 144 T HN 0.733 nan 8.240 nan 0.000 0.542 145 K N 0.984 121.365 120.400 -0.031 0.000 2.032 145 K HA -0.175 4.145 4.320 0.000 0.000 0.209 145 K C 2.316 178.899 176.600 -0.028 0.000 1.048 145 K CA 1.499 57.763 56.287 -0.039 0.000 0.927 145 K CB -0.576 31.911 32.500 -0.022 0.000 0.712 145 K HN 0.638 nan 8.250 nan 0.000 0.441 146 A N 2.004 124.815 122.820 -0.014 0.000 1.834 146 A HA -0.247 4.073 4.320 0.000 0.000 0.216 146 A C 1.786 179.364 177.584 -0.011 0.000 1.203 146 A CA 2.184 54.215 52.037 -0.009 0.000 0.621 146 A CB -1.169 17.830 19.000 -0.001 0.000 0.841 146 A HN 0.520 nan 8.150 nan 0.000 0.446 147 D N -0.487 119.909 120.400 -0.007 0.000 2.244 147 D HA -0.168 4.472 4.640 0.000 0.000 0.197 147 D C 1.949 178.240 176.300 -0.015 0.000 1.006 147 D CA 1.767 55.764 54.000 -0.005 0.000 0.888 147 D CB -0.462 40.340 40.800 0.003 0.000 0.912 147 D HN 0.288 nan 8.370 nan 0.000 0.452 148 V N 0.197 120.092 119.914 -0.031 0.000 2.407 148 V HA -0.133 3.987 4.120 0.000 0.000 0.245 148 V C 2.394 178.473 176.094 -0.026 0.000 1.041 148 V CA 1.326 63.604 62.300 -0.038 0.000 1.040 148 V CB -0.491 31.293 31.823 -0.065 0.000 0.671 148 V HN 0.116 nan 8.190 nan 0.000 0.455 149 E N 0.492 120.679 120.200 -0.022 0.000 2.033 149 E HA -0.267 4.083 4.350 0.000 0.000 0.199 149 E C 2.522 179.116 176.600 -0.011 0.000 1.011 149 E CA 1.363 57.754 56.400 -0.016 0.000 0.815 149 E CB -0.076 29.617 29.700 -0.013 0.000 0.755 149 E HN 0.249 nan 8.360 nan 0.000 0.451 150 R N 0.387 120.882 120.500 -0.008 0.000 2.153 150 R HA -0.204 4.136 4.340 0.000 0.000 0.252 150 R C 2.479 178.777 176.300 -0.004 0.000 1.158 150 R CA 1.065 57.162 56.100 -0.004 0.000 0.975 150 R CB -0.973 29.326 30.300 -0.002 0.000 0.871 150 R HN 0.370 nan 8.270 nan 0.000 0.450 151 L N 0.794 122.013 121.223 -0.007 0.000 2.056 151 L HA -0.106 4.234 4.340 0.000 0.000 0.207 151 L C 0.566 177.433 176.870 -0.006 0.000 1.078 151 L CA 1.357 56.193 54.840 -0.006 0.000 0.749 151 L CB 0.107 42.160 42.059 -0.009 0.000 0.901 151 L HN 0.054 nan 8.230 nan 0.000 0.433 152 R N 0.606 121.101 120.500 -0.008 0.000 3.559 152 R HA 0.245 4.585 4.340 0.000 0.000 0.273 152 R C -0.677 175.619 176.300 -0.006 0.000 1.423 152 R CA -0.107 55.988 56.100 -0.007 0.000 1.581 152 R CB 0.180 30.474 30.300 -0.009 0.000 1.338 152 R HN 0.002 nan 8.270 nan 0.000 0.667 153 K N 1.331 121.729 120.400 -0.004 0.000 2.507 153 K HA 0.530 4.850 4.320 0.000 0.000 0.252 153 K C -0.517 176.082 176.600 -0.002 0.000 0.943 153 K CA -0.278 56.007 56.287 -0.003 0.000 0.808 153 K CB 1.589 34.087 32.500 -0.003 0.000 1.142 153 K HN 0.539 nan 8.250 nan 0.000 0.426 154 G N 0.000 108.799 108.800 -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 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925