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 3ohc_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 DATA SEQUENCE E 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 0.000 175.971 176.300 -0.548 0.000 2.045 5 D CA 0.000 53.817 54.000 -0.305 0.000 0.868 5 D CB 0.000 40.704 40.800 -0.160 0.000 0.688 6 F N 0.836 120.788 119.950 0.004 0.000 3.124 6 F HA 0.437 4.964 4.527 -0.000 0.000 0.280 6 F C 1.949 177.752 175.800 0.004 0.000 1.519 6 F CA -0.762 57.239 58.000 0.002 0.000 0.994 6 F CB 0.002 39.002 39.000 -0.000 0.000 1.823 6 F HN 0.442 nan 8.300 nan 0.000 0.390 7 E N 0.621 120.969 120.200 0.246 0.000 2.021 7 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 7 E C -0.578 176.081 176.600 0.098 0.000 0.971 7 E CA 1.125 57.599 56.400 0.123 0.000 0.825 7 E CB 0.083 29.836 29.700 0.088 0.000 0.788 7 E HN 0.378 nan 8.360 nan 0.000 0.460 8 E N -0.227 120.026 120.200 0.088 0.000 5.797 8 E HA -0.174 4.176 4.350 -0.000 0.000 0.179 8 E C -1.286 175.344 176.600 0.050 0.000 1.242 8 E CA 0.229 56.672 56.400 0.071 0.000 1.321 8 E CB -0.823 28.927 29.700 0.083 0.000 0.988 8 E HN 0.167 nan 8.360 nan 0.000 0.340 9 K N 4.223 124.647 120.400 0.039 0.000 2.203 9 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 9 K C -0.300 176.322 176.600 0.037 0.000 0.944 9 K CA -0.839 55.469 56.287 0.034 0.000 0.829 9 K CB 1.347 33.862 32.500 0.026 0.000 1.125 9 K HN 0.411 nan 8.250 nan 0.000 0.430 10 M N 7.063 126.686 119.600 0.038 0.000 2.088 10 M HA 0.154 4.634 4.480 -0.000 0.000 0.346 10 M C 0.036 176.365 176.300 0.048 0.000 1.111 10 M CA -0.632 54.696 55.300 0.047 0.000 1.017 10 M CB 0.786 33.413 32.600 0.045 0.000 1.568 10 M HN 0.760 nan 8.290 nan 0.000 0.445 11 I N 4.939 125.543 120.570 0.057 0.000 2.130 11 I HA -0.021 4.149 4.170 -0.000 0.000 0.234 11 I C 0.615 176.772 176.117 0.066 0.000 1.067 11 I CA 1.127 62.460 61.300 0.056 0.000 1.339 11 I CB -0.353 37.683 38.000 0.060 0.000 1.073 11 I HN 0.637 nan 8.210 nan 0.000 0.405 12 L N -1.020 120.257 121.223 0.091 0.000 2.582 12 L HA 0.591 4.931 4.340 -0.000 0.000 0.257 12 L C -1.547 175.394 176.870 0.120 0.000 0.974 12 L CA -0.793 54.104 54.840 0.095 0.000 0.851 12 L CB 1.970 44.085 42.059 0.092 0.000 1.424 12 L HN -0.079 nan 8.230 nan 0.000 0.412 13 I N 2.469 123.105 120.570 0.109 0.000 2.533 13 I HA 0.688 4.858 4.170 -0.000 0.000 0.290 13 I C -0.234 175.959 176.117 0.127 0.000 1.056 13 I CA -0.132 61.243 61.300 0.125 0.000 1.057 13 I CB 1.943 40.014 38.000 0.118 0.000 1.240 13 I HN 0.869 nan 8.210 nan 0.000 0.423 14 R N 5.102 125.680 120.500 0.130 0.000 2.795 14 R HA 0.735 5.075 4.340 -0.000 0.000 0.275 14 R C -0.959 175.337 176.300 -0.007 0.000 0.981 14 R CA -1.040 55.106 56.100 0.076 0.000 0.917 14 R CB 1.794 32.143 30.300 0.082 0.000 1.202 14 R HN 0.530 nan 8.270 nan 0.000 0.469 15 R N 2.084 122.502 120.500 -0.136 0.000 2.215 15 R HA 0.200 4.540 4.340 -0.000 0.000 0.336 15 R C -0.495 175.707 176.300 -0.163 0.000 0.996 15 R CA -0.210 55.638 56.100 -0.420 0.000 0.847 15 R CB 1.192 31.126 30.300 -0.610 0.000 1.127 15 R HN 0.927 nan 8.270 nan 0.000 0.465 16 T N 0.965 115.448 114.554 -0.118 0.000 2.888 16 T HA 0.870 5.220 4.350 -0.000 0.000 0.283 16 T C -0.162 174.523 174.700 -0.024 0.000 1.013 16 T CA -0.322 61.758 62.100 -0.033 0.000 0.938 16 T CB 1.669 70.531 68.868 -0.010 0.000 1.298 16 T HN 0.676 nan 8.240 nan 0.000 0.580 17 A N 0.444 123.201 122.820 -0.105 0.000 2.583 17 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 17 A C -0.851 176.602 177.584 -0.219 0.000 1.045 17 A CA -1.295 50.568 52.037 -0.291 0.000 0.672 17 A CB 1.048 19.709 19.000 -0.564 0.000 1.283 17 A HN 1.209 nan 8.150 nan 0.000 0.419 18 R N 0.435 120.784 120.500 -0.252 0.000 2.905 18 R HA 0.923 5.263 4.340 -0.000 0.000 0.260 18 R C -0.727 175.469 176.300 -0.173 0.000 1.086 18 R CA -0.983 55.022 56.100 -0.158 0.000 0.978 18 R CB 0.832 31.071 30.300 -0.102 0.000 1.215 18 R HN 0.511 nan 8.270 nan 0.000 0.480 19 M N 0.774 120.306 119.600 -0.112 0.000 2.705 19 M HA 0.457 4.937 4.480 -0.000 0.000 0.311 19 M C -0.784 175.475 176.300 -0.069 0.000 1.214 19 M CA -0.503 54.739 55.300 -0.097 0.000 0.920 19 M CB 1.735 34.291 32.600 -0.072 0.000 1.687 19 M HN 0.714 nan 8.290 nan 0.000 0.481 20 Q N 0.983 120.749 119.800 -0.057 0.000 2.616 20 Q HA 0.368 4.708 4.340 -0.000 0.000 0.254 20 Q C -1.848 174.135 176.000 -0.027 0.000 0.975 20 Q CA -0.355 55.426 55.803 -0.037 0.000 0.976 20 Q CB 1.503 30.221 28.738 -0.033 0.000 1.594 20 Q HN 0.899 nan 8.270 nan 0.000 0.425 21 A N 1.530 124.339 122.820 -0.018 0.000 2.583 21 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 21 A C 1.280 178.859 177.584 -0.008 0.000 1.035 21 A CA 1.972 54.002 52.037 -0.012 0.000 0.777 21 A CB -0.946 18.049 19.000 -0.008 0.000 0.942 21 A HN 1.807 nan 8.150 nan 0.000 0.516 22 G N 1.309 110.105 108.800 -0.007 0.000 2.491 22 G HA2 0.334 4.294 3.960 -0.000 0.000 0.203 22 G HA3 0.334 4.294 3.960 -0.000 0.000 0.203 22 G C 1.093 175.994 174.900 0.001 0.000 1.052 22 G CA 0.630 45.730 45.100 0.000 0.000 0.675 22 G HN 2.719 nan 8.290 nan 0.000 0.504 23 G N -0.447 108.347 108.800 -0.010 0.000 2.364 23 G HA2 0.627 4.586 3.960 -0.000 0.000 0.286 23 G HA3 0.627 4.586 3.960 -0.000 0.000 0.286 23 G C -1.297 173.569 174.900 -0.058 0.000 1.241 23 G CA 0.137 45.228 45.100 -0.015 0.000 0.887 23 G HN 1.097 nan 8.290 nan 0.000 0.484 24 R N 0.270 120.712 120.500 -0.097 0.000 2.393 24 R HA 0.776 5.116 4.340 -0.000 0.000 0.315 24 R C -0.121 175.976 176.300 -0.339 0.000 0.952 24 R CA -0.811 55.137 56.100 -0.252 0.000 0.842 24 R CB 2.577 32.655 30.300 -0.370 0.000 1.163 24 R HN 0.472 nan 8.270 nan 0.000 0.450 25 R N 1.692 122.026 120.500 -0.278 0.000 2.668 25 R HA 0.458 4.798 4.340 -0.000 0.000 0.268 25 R C -0.790 175.247 176.300 -0.438 0.000 1.232 25 R CA 0.435 56.439 56.100 -0.160 0.000 1.166 25 R CB 0.500 30.769 30.300 -0.051 0.000 1.179 25 R HN 0.578 nan 8.270 nan 0.000 0.606 26 F N -1.550 118.407 119.950 0.011 0.000 2.894 26 F HA 0.611 5.138 4.527 -0.000 0.000 0.332 26 F C -0.467 175.339 175.800 0.011 0.000 1.192 26 F CA -0.755 57.231 58.000 -0.023 0.000 0.980 26 F CB 1.661 40.642 39.000 -0.032 0.000 1.448 26 F HN 0.266 nan 8.300 nan 0.000 0.514 27 R N 0.169 120.801 120.500 0.219 0.000 3.197 27 R HA 0.464 4.804 4.340 -0.000 0.000 0.261 27 R C -2.422 173.911 176.300 0.055 0.000 1.015 27 R CA -0.545 55.676 56.100 0.203 0.000 0.949 27 R CB 0.988 31.352 30.300 0.106 0.000 1.256 27 R HN 0.419 nan 8.270 nan 0.000 0.514 28 F N 0.313 120.288 119.950 0.041 0.000 2.556 28 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 28 F C 0.868 176.642 175.800 -0.044 0.000 1.059 28 F CA -0.569 57.440 58.000 0.015 0.000 0.953 28 F CB 2.473 41.473 39.000 0.000 0.000 1.227 28 F HN 0.541 nan 8.300 nan 0.000 0.478 29 G N -0.037 108.834 108.800 0.118 0.000 2.482 29 G HA2 0.705 4.665 3.960 -0.000 0.000 0.317 29 G HA3 0.705 4.665 3.960 -0.000 0.000 0.317 29 G C -1.942 172.931 174.900 -0.046 0.000 1.241 29 G CA -1.004 44.050 45.100 -0.077 0.000 0.967 29 G HN 0.862 nan 8.290 nan 0.000 0.482 30 A N 2.046 124.733 122.820 -0.223 0.000 2.411 30 A HA 0.654 4.974 4.320 -0.000 0.000 0.285 30 A C -0.891 176.728 177.584 0.059 0.000 1.129 30 A CA -0.443 51.572 52.037 -0.038 0.000 0.736 30 A CB 1.024 20.008 19.000 -0.027 0.000 1.186 30 A HN 0.672 nan 8.150 nan 0.000 0.445 31 L N 3.800 125.174 121.223 0.252 0.000 2.272 31 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 31 L C -1.161 175.805 176.870 0.160 0.000 1.032 31 L CA -0.521 54.521 54.840 0.337 0.000 0.810 31 L CB 1.419 43.671 42.059 0.322 0.000 1.205 31 L HN 0.485 nan 8.230 nan 0.000 0.422 32 V N 4.877 124.864 119.914 0.122 0.000 2.841 32 V HA 0.506 4.626 4.120 -0.000 0.000 0.310 32 V C -0.196 175.920 176.094 0.036 0.000 1.090 32 V CA -0.617 61.727 62.300 0.073 0.000 0.930 32 V CB 2.587 34.457 31.823 0.078 0.000 1.014 32 V HN 0.432 nan 8.190 nan 0.000 0.425 33 V N 3.539 123.464 119.914 0.020 0.000 2.994 33 V HA 0.799 4.919 4.120 -0.000 0.000 0.318 33 V C -0.550 175.543 176.094 -0.003 0.000 1.085 33 V CA -0.679 61.614 62.300 -0.010 0.000 0.998 33 V CB 2.180 33.993 31.823 -0.017 0.000 1.063 33 V HN 0.595 nan 8.190 nan 0.000 0.447 34 V N 0.307 120.200 119.914 -0.035 0.000 2.924 34 V HA 0.893 5.013 4.120 -0.000 0.000 0.300 34 V C -0.187 175.840 176.094 -0.112 0.000 1.227 34 V CA 0.138 62.420 62.300 -0.030 0.000 0.954 34 V CB 2.122 33.938 31.823 -0.012 0.000 1.055 34 V HN 1.238 nan 8.190 nan 0.000 0.429 35 G N 2.491 111.258 108.800 -0.055 0.000 2.657 35 G HA2 0.459 4.419 3.960 -0.000 0.000 0.303 35 G HA3 0.459 4.419 3.960 -0.000 0.000 0.303 35 G C -0.125 174.818 174.900 0.073 0.000 1.457 35 G CA 0.141 45.175 45.100 -0.110 0.000 0.982 35 G HN 0.756 nan 8.290 nan 0.000 0.583 36 D N 1.173 121.686 120.400 0.189 0.000 2.104 36 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 36 D C 1.247 177.619 176.300 0.121 0.000 0.994 36 D CA 1.086 55.258 54.000 0.288 0.000 0.830 36 D CB 0.016 41.054 40.800 0.397 0.000 0.959 36 D HN 0.684 nan 8.370 nan 0.000 0.452 37 R N -1.794 118.745 120.500 0.065 0.000 3.173 37 R HA -0.075 4.265 4.340 -0.000 0.000 0.398 37 R C 0.149 176.467 176.300 0.030 0.000 1.030 37 R CA 0.258 56.379 56.100 0.034 0.000 0.860 37 R CB -1.750 28.571 30.300 0.036 0.000 1.729 37 R HN 0.147 nan 8.270 nan 0.000 0.466 38 Q N -0.658 119.160 119.800 0.031 0.000 2.214 38 Q HA 0.231 4.571 4.340 -0.000 0.000 0.229 38 Q C 1.128 177.133 176.000 0.009 0.000 0.835 38 Q CA 1.245 57.065 55.803 0.027 0.000 0.953 38 Q CB 1.960 30.727 28.738 0.048 0.000 1.131 38 Q HN 0.574 nan 8.270 nan 0.000 0.501 39 G N 1.239 110.033 108.800 -0.010 0.000 2.200 39 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.145 39 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.145 39 G C -0.183 174.686 174.900 -0.052 0.000 1.021 39 G CA -0.697 44.389 45.100 -0.024 0.000 0.720 39 G HN 0.073 nan 8.290 nan 0.000 0.494 40 R N 0.080 120.529 120.500 -0.084 0.000 2.480 40 R HA 0.722 5.062 4.340 -0.000 0.000 0.306 40 R C -0.319 175.831 176.300 -0.250 0.000 0.958 40 R CA -0.540 55.457 56.100 -0.171 0.000 0.861 40 R CB 2.631 32.804 30.300 -0.212 0.000 1.171 40 R HN 0.512 nan 8.270 nan 0.000 0.445 41 V N -1.316 118.459 119.914 -0.233 0.000 3.188 41 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 41 V C -0.365 175.604 176.094 -0.208 0.000 1.232 41 V CA -1.114 61.050 62.300 -0.226 0.000 1.043 41 V CB 2.269 34.009 31.823 -0.139 0.000 1.068 41 V HN 0.842 nan 8.190 nan 0.000 0.439 42 G N 1.067 109.757 108.800 -0.183 0.000 2.753 42 G HA2 0.629 4.589 3.960 -0.000 0.000 0.295 42 G HA3 0.629 4.589 3.960 -0.000 0.000 0.295 42 G C -2.053 172.781 174.900 -0.110 0.000 1.437 42 G CA -0.694 44.320 45.100 -0.145 0.000 1.094 42 G HN 0.986 nan 8.290 nan 0.000 0.540 43 L N 2.027 123.174 121.223 -0.127 0.000 2.309 43 L HA 0.910 5.250 4.340 -0.000 0.000 0.282 43 L C 0.388 177.198 176.870 -0.100 0.000 1.036 43 L CA -0.263 54.497 54.840 -0.133 0.000 0.806 43 L CB 1.715 43.633 42.059 -0.236 0.000 1.220 43 L HN 0.740 nan 8.230 nan 0.000 0.429 44 G N 3.521 112.308 108.800 -0.022 0.000 2.731 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 -2.104 172.875 174.900 0.131 0.000 1.424 44 G CA -0.378 44.758 45.100 0.059 0.000 1.029 44 G HN 0.390 nan 8.290 nan 0.000 0.518 45 F N 2.243 122.125 119.950 -0.113 0.000 2.444 45 F HA 0.754 5.281 4.527 -0.000 0.000 0.342 45 F C 0.300 175.998 175.800 -0.171 0.000 1.121 45 F CA -1.105 56.845 58.000 -0.083 0.000 0.997 45 F CB 2.182 41.173 39.000 -0.014 0.000 1.130 45 F HN 0.605 nan 8.300 nan 0.000 0.454 46 G N 5.052 113.541 108.800 -0.519 0.000 2.626 46 G HA2 0.558 4.518 3.960 -0.000 0.000 0.304 46 G HA3 0.558 4.518 3.960 -0.000 0.000 0.304 46 G C -1.645 173.003 174.900 -0.420 0.000 1.385 46 G CA -0.802 44.078 45.100 -0.367 0.000 0.957 46 G HN 0.467 nan 8.290 nan 0.000 0.504 47 K N 0.627 120.845 120.400 -0.303 0.000 2.244 47 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 47 K C -0.164 176.417 176.600 -0.031 0.000 0.951 47 K CA -0.254 55.927 56.287 -0.178 0.000 0.826 47 K CB 2.326 34.737 32.500 -0.149 0.000 1.108 47 K HN 0.843 nan 8.250 nan 0.000 0.433 48 A N 2.987 125.825 122.820 0.030 0.000 2.599 48 A HA 0.470 4.790 4.320 -0.000 0.000 0.294 48 A C -2.483 175.167 177.584 0.109 0.000 1.055 48 A CA -1.238 50.832 52.037 0.056 0.000 0.683 48 A CB 0.853 19.870 19.000 0.028 0.000 1.278 48 A HN 0.462 nan 8.150 nan 0.000 0.412 49 P HA 0.005 nan 4.420 nan 0.000 0.231 49 P C 0.034 177.377 177.300 0.072 0.000 1.154 49 P CA 1.666 64.841 63.100 0.126 0.000 0.762 49 P CB 0.326 32.069 31.700 0.072 0.000 0.790 50 E N -3.030 117.134 120.200 -0.059 0.000 2.392 50 E HA 0.189 4.539 4.350 -0.000 0.000 0.279 50 E C 0.761 177.099 176.600 -0.436 0.000 0.964 50 E CA -0.599 55.599 56.400 -0.336 0.000 0.777 50 E CB 0.812 30.387 29.700 -0.208 0.000 1.249 50 E HN -0.402 nan 8.360 nan 0.000 0.449 51 V N 3.019 122.508 119.914 -0.709 0.000 2.214 51 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 51 V C -1.246 174.732 176.094 -0.192 0.000 1.051 51 V CA 2.389 64.420 62.300 -0.447 0.000 1.003 51 V CB -1.423 30.167 31.823 -0.388 0.000 0.635 51 V HN 0.649 nan 8.190 nan 0.000 0.447 52 P HA -0.154 nan 4.420 nan 0.000 0.214 52 P C 2.007 179.270 177.300 -0.063 0.000 1.163 52 P CA 1.528 64.574 63.100 -0.089 0.000 0.889 52 P CB -0.155 31.493 31.700 -0.086 0.000 0.790 53 L N -0.888 120.292 121.223 -0.071 0.000 2.021 53 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 53 L C 2.555 179.416 176.870 -0.015 0.000 1.074 53 L CA 2.081 56.896 54.840 -0.042 0.000 0.760 53 L CB -1.441 40.593 42.059 -0.042 0.000 0.889 53 L HN -0.031 nan 8.230 nan 0.000 0.433 54 A N -0.202 122.603 122.820 -0.024 0.000 1.883 54 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 54 A C 2.286 179.876 177.584 0.010 0.000 1.186 54 A CA 2.172 54.206 52.037 -0.005 0.000 0.624 54 A CB -1.007 17.991 19.000 -0.003 0.000 0.822 54 A HN 0.252 nan 8.150 nan 0.000 0.444 55 V N -0.051 119.864 119.914 0.003 0.000 2.392 55 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 55 V C 2.644 178.764 176.094 0.044 0.000 1.059 55 V CA 2.139 64.453 62.300 0.023 0.000 1.051 55 V CB -1.040 30.790 31.823 0.011 0.000 0.658 55 V HN 0.629 nan 8.190 nan 0.000 0.455 56 Q N 1.392 121.210 119.800 0.031 0.000 1.927 56 Q HA -0.258 4.082 4.340 -0.000 0.000 0.210 56 Q C 2.337 178.397 176.000 0.100 0.000 1.001 56 Q CA 2.242 58.070 55.803 0.042 0.000 0.862 56 Q CB -0.402 28.338 28.738 0.003 0.000 0.934 56 Q HN 0.653 nan 8.270 nan 0.000 0.420 57 K N 0.253 120.725 120.400 0.120 0.000 2.144 57 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 57 K C 2.093 178.939 176.600 0.410 0.000 1.047 57 K CA 1.324 57.776 56.287 0.275 0.000 0.927 57 K CB -0.405 32.300 32.500 0.342 0.000 0.716 57 K HN 0.323 nan 8.250 nan 0.000 0.454 58 A N 1.520 124.479 122.820 0.232 0.000 1.859 58 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 58 A C 2.527 180.246 177.584 0.225 0.000 1.242 58 A CA 2.444 54.598 52.037 0.194 0.000 0.661 58 A CB -1.712 17.352 19.000 0.105 0.000 0.842 58 A HN 0.470 nan 8.150 nan 0.000 0.455 59 G N -2.388 106.513 108.800 0.170 0.000 2.442 59 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 59 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 59 G C 1.525 176.524 174.900 0.166 0.000 1.141 59 G CA 1.470 46.658 45.100 0.147 0.000 0.763 59 G HN 0.616 nan 8.290 nan 0.000 0.554 60 Y N 0.844 121.170 120.300 0.045 0.000 2.097 60 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 60 Y C 2.582 178.431 175.900 -0.083 0.000 1.152 60 Y CA 1.559 59.620 58.100 -0.064 0.000 1.136 60 Y CB -0.501 37.845 38.460 -0.189 0.000 0.975 60 Y HN 0.321 nan 8.280 nan 0.000 0.498 61 Y N -0.533 119.740 120.300 -0.046 0.000 2.314 61 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 61 Y C 2.621 178.461 175.900 -0.100 0.000 1.129 61 Y CA 0.755 58.783 58.100 -0.120 0.000 1.201 61 Y CB -1.017 37.444 38.460 0.001 0.000 0.999 61 Y HN 0.206 nan 8.280 nan 0.000 0.541 62 A N 1.001 123.894 122.820 0.122 0.000 1.859 62 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 62 A C 2.235 179.806 177.584 -0.021 0.000 1.198 62 A CA 2.283 54.345 52.037 0.041 0.000 0.629 62 A CB -0.763 18.271 19.000 0.057 0.000 0.830 62 A HN 0.424 nan 8.150 nan 0.000 0.446 63 R N -1.269 119.223 120.500 -0.013 0.000 2.096 63 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 63 R C 2.520 178.776 176.300 -0.073 0.000 1.127 63 R CA 1.503 57.596 56.100 -0.012 0.000 0.968 63 R CB -0.312 30.027 30.300 0.066 0.000 0.861 63 R HN 0.625 nan 8.270 nan 0.000 0.440 64 R N 1.210 121.618 120.500 -0.154 0.000 2.112 64 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 64 R C 0.336 176.584 176.300 -0.086 0.000 1.137 64 R CA 1.977 57.976 56.100 -0.169 0.000 0.944 64 R CB -0.201 29.948 30.300 -0.252 0.000 0.857 64 R HN 0.083 nan 8.270 nan 0.000 0.435 65 N N 0.188 118.850 118.700 -0.064 0.000 2.501 65 N HA 0.231 4.970 4.740 -0.000 0.000 0.245 65 N C -1.241 174.218 175.510 -0.085 0.000 0.974 65 N CA -0.307 52.707 53.050 -0.060 0.000 0.941 65 N CB 0.740 39.200 38.487 -0.046 0.000 1.122 65 N HN 0.084 nan 8.380 nan 0.000 0.507 66 M N 1.809 121.354 119.600 -0.092 0.000 2.667 66 M HA 0.524 5.004 4.480 -0.000 0.000 0.286 66 M C -1.273 174.965 176.300 -0.103 0.000 1.270 66 M CA -1.265 53.960 55.300 -0.125 0.000 0.826 66 M CB 2.113 34.604 32.600 -0.183 0.000 1.743 66 M HN 0.202 nan 8.290 nan 0.000 0.460 67 V N 1.004 120.850 119.914 -0.113 0.000 2.962 67 V HA 0.427 4.547 4.120 -0.000 0.000 0.313 67 V C -1.399 174.648 176.094 -0.077 0.000 1.099 67 V CA -0.497 61.755 62.300 -0.082 0.000 0.971 67 V CB 2.505 34.285 31.823 -0.072 0.000 1.028 67 V HN 0.910 nan 8.190 nan 0.000 0.430 68 E N 4.500 124.669 120.200 -0.051 0.000 1.963 68 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 68 E C -0.983 175.599 176.600 -0.030 0.000 1.061 68 E CA -0.516 55.860 56.400 -0.039 0.000 0.847 68 E CB 1.177 30.862 29.700 -0.025 0.000 1.083 68 E HN 0.387 nan 8.360 nan 0.000 0.402 69 V N 5.717 125.610 119.914 -0.034 0.000 2.370 69 V HA 0.156 4.276 4.120 -0.000 0.000 0.257 69 V C -1.737 174.350 176.094 -0.012 0.000 1.064 69 V CA -1.617 60.670 62.300 -0.021 0.000 0.975 69 V CB 0.024 31.830 31.823 -0.027 0.000 1.067 69 V HN 0.716 nan 8.190 nan 0.000 0.485 70 P HA 0.157 nan 4.420 nan 0.000 0.264 70 P C 0.302 177.601 177.300 -0.003 0.000 1.537 70 P CA 0.082 63.177 63.100 -0.008 0.000 1.189 70 P CB 0.397 32.087 31.700 -0.016 0.000 1.687 71 L N 2.344 123.566 121.223 -0.002 0.000 2.348 71 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 71 L C 0.789 177.660 176.870 0.001 0.000 1.154 71 L CA 0.244 55.085 54.840 0.002 0.000 0.856 71 L CB -0.344 41.716 42.059 0.002 0.000 1.297 71 L HN 0.352 nan 8.230 nan 0.000 0.550 72 Q N -0.449 119.353 119.800 0.003 0.000 3.227 72 Q HA 0.097 4.437 4.340 -0.000 0.000 0.181 72 Q C -0.427 175.575 176.000 0.005 0.000 0.905 72 Q CA -0.097 55.707 55.803 0.002 0.000 1.313 72 Q CB 0.451 29.190 28.738 0.001 0.000 1.585 72 Q HN 0.711 nan 8.270 nan 0.000 0.639 73 N N 1.046 119.749 118.700 0.004 0.000 2.955 73 N HA -0.302 4.438 4.740 -0.000 0.000 0.230 73 N C 0.642 176.156 175.510 0.005 0.000 0.891 73 N CA 1.473 54.525 53.050 0.005 0.000 1.002 73 N CB -0.437 38.053 38.487 0.005 0.000 1.063 73 N HN 0.972 nan 8.380 nan 0.000 0.601 74 G N -2.149 106.654 108.800 0.006 0.000 2.179 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 74 G C 0.244 175.148 174.900 0.007 0.000 0.990 74 G CA 1.143 46.246 45.100 0.006 0.000 0.646 74 G HN 0.539 nan 8.290 nan 0.000 0.517 75 T N -0.885 113.674 114.554 0.009 0.000 2.983 75 T HA 0.803 5.153 4.350 -0.000 0.000 0.225 75 T C 0.282 174.992 174.700 0.016 0.000 0.929 75 T CA 0.476 62.582 62.100 0.011 0.000 1.413 75 T CB 0.595 69.471 68.868 0.013 0.000 2.852 75 T HN 0.496 nan 8.240 nan 0.000 0.430 76 I N 1.066 121.651 120.570 0.025 0.000 2.913 76 I HA 0.345 4.515 4.170 -0.000 0.000 0.302 76 I C -1.629 174.524 176.117 0.060 0.000 1.246 76 I CA -2.522 58.803 61.300 0.042 0.000 1.010 76 I CB 2.859 40.887 38.000 0.046 0.000 1.259 76 I HN 0.446 nan 8.210 nan 0.000 0.434 77 P HA -0.097 nan 4.420 nan 0.000 0.210 77 P C -0.362 177.018 177.300 0.134 0.000 1.191 77 P CA 1.603 64.734 63.100 0.053 0.000 0.917 77 P CB -0.027 31.647 31.700 -0.043 0.000 0.778 78 H N -1.465 117.604 119.070 -0.003 0.000 2.797 78 H HA 0.599 5.155 4.556 -0.000 0.000 0.362 78 H C -0.672 174.655 175.328 -0.001 0.000 1.183 78 H CA -1.820 54.227 56.048 -0.002 0.000 1.197 78 H CB -0.073 29.688 29.762 -0.001 0.000 1.835 78 H HN -0.072 nan 8.280 nan 0.000 0.567 79 E N 1.468 121.656 120.200 -0.020 0.000 2.259 79 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 79 E C 0.175 176.636 176.600 -0.233 0.000 1.027 79 E CA -0.603 55.735 56.400 -0.103 0.000 0.838 79 E CB 1.051 30.727 29.700 -0.040 0.000 1.066 79 E HN 0.702 nan 8.360 nan 0.000 0.401 80 I N -2.294 118.147 120.570 -0.216 0.000 2.969 80 I HA 0.639 4.809 4.170 -0.000 0.000 0.307 80 I C -1.033 175.022 176.117 -0.104 0.000 1.149 80 I CA -1.231 59.945 61.300 -0.207 0.000 1.008 80 I CB 2.533 40.364 38.000 -0.281 0.000 1.232 80 I HN 0.349 nan 8.210 nan 0.000 0.435 81 E N 2.850 123.006 120.200 -0.074 0.000 2.248 81 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 81 E C -1.536 175.051 176.600 -0.022 0.000 0.877 81 E CA -0.941 55.437 56.400 -0.038 0.000 0.759 81 E CB 3.324 33.008 29.700 -0.027 0.000 1.182 81 E HN 0.435 nan 8.360 nan 0.000 0.418 82 V N 2.290 122.203 119.914 -0.002 0.000 2.841 82 V HA 0.235 4.355 4.120 -0.000 0.000 0.310 82 V C -0.917 175.205 176.094 0.047 0.000 1.090 82 V CA -0.835 61.478 62.300 0.022 0.000 0.930 82 V CB 2.228 34.069 31.823 0.030 0.000 1.014 82 V HN 0.639 nan 8.190 nan 0.000 0.425 83 E N 3.444 123.678 120.200 0.057 0.000 2.156 83 E HA 0.404 4.754 4.350 -0.000 0.000 0.279 83 E C -1.445 175.235 176.600 0.133 0.000 0.965 83 E CA -0.492 55.948 56.400 0.066 0.000 0.789 83 E CB 2.227 31.939 29.700 0.021 0.000 1.098 83 E HN 0.495 nan 8.360 nan 0.000 0.397 84 F N 3.264 123.208 119.950 -0.011 0.000 2.311 84 F HA 0.386 4.913 4.527 -0.000 0.000 0.371 84 F C 0.946 176.725 175.800 -0.036 0.000 1.083 84 F CA 0.160 58.151 58.000 -0.015 0.000 1.113 84 F CB 0.221 39.224 39.000 0.004 0.000 1.349 84 F HN 0.735 nan 8.300 nan 0.000 0.470 85 G N 4.111 112.667 108.800 -0.407 0.000 3.099 85 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.331 85 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.331 85 G C 0.958 175.760 174.900 -0.164 0.000 1.216 85 G CA 0.551 45.438 45.100 -0.354 0.000 0.977 85 G HN 1.414 nan 8.290 nan 0.000 0.600 86 A N -0.374 122.370 122.820 -0.127 0.000 2.288 86 A HA 0.675 4.995 4.320 -0.000 0.000 0.216 86 A C 1.103 178.674 177.584 -0.021 0.000 1.199 86 A CA 1.537 53.535 52.037 -0.065 0.000 0.891 86 A CB 0.303 19.264 19.000 -0.065 0.000 0.923 86 A HN 1.369 nan 8.150 nan 0.000 0.500 87 S N 0.729 116.436 115.700 0.012 0.000 2.437 87 S HA 0.517 4.986 4.470 -0.000 0.000 0.305 87 S C -0.411 174.229 174.600 0.066 0.000 1.109 87 S CA -0.624 57.606 58.200 0.050 0.000 1.099 87 S CB 1.547 64.802 63.200 0.092 0.000 1.004 87 S HN 0.431 nan 8.310 nan 0.000 0.475 88 K N 2.861 123.285 120.400 0.040 0.000 2.259 88 K HA 0.685 5.004 4.320 -0.000 0.000 0.252 88 K C -1.507 175.110 176.600 0.027 0.000 0.936 88 K CA -0.756 55.553 56.287 0.035 0.000 0.810 88 K CB 1.352 33.862 32.500 0.017 0.000 1.143 88 K HN 0.708 nan 8.250 nan 0.000 0.427 89 I N 3.653 124.237 120.570 0.023 0.000 2.582 89 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 89 I C -1.517 174.598 176.117 -0.003 0.000 1.066 89 I CA -1.002 60.304 61.300 0.010 0.000 1.053 89 I CB 2.063 40.069 38.000 0.010 0.000 1.241 89 I HN 0.345 nan 8.210 nan 0.000 0.421 90 V N 7.762 127.671 119.914 -0.008 0.000 2.417 90 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 90 V C -0.765 175.318 176.094 -0.019 0.000 1.024 90 V CA -0.618 61.672 62.300 -0.017 0.000 0.861 90 V CB 1.630 33.445 31.823 -0.014 0.000 0.985 90 V HN 0.377 nan 8.190 nan 0.000 0.436 91 L N 5.538 126.742 121.223 -0.031 0.000 2.342 91 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 91 L C -0.210 176.642 176.870 -0.031 0.000 0.997 91 L CA -0.310 54.513 54.840 -0.028 0.000 0.838 91 L CB 1.293 43.332 42.059 -0.033 0.000 1.224 91 L HN 0.575 nan 8.230 nan 0.000 0.416 92 K N 5.640 126.030 120.400 -0.017 0.000 2.426 92 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 92 K C -2.607 173.993 176.600 0.000 0.000 0.936 92 K CA -1.722 54.559 56.287 -0.011 0.000 0.801 92 K CB 2.396 34.891 32.500 -0.009 0.000 1.139 92 K HN 0.212 nan 8.250 nan 0.000 0.424 93 P HA 0.097 nan 4.420 nan 0.000 0.276 93 P C -1.242 176.065 177.300 0.012 0.000 1.235 93 P CA -0.221 62.888 63.100 0.015 0.000 0.772 93 P CB 1.402 33.119 31.700 0.028 0.000 0.871 94 A N 3.282 126.108 122.820 0.010 0.000 2.330 94 A HA 0.727 5.047 4.320 -0.000 0.000 0.329 94 A C 0.025 177.614 177.584 0.008 0.000 1.135 94 A CA -0.757 51.284 52.037 0.008 0.000 0.817 94 A CB 1.009 20.012 19.000 0.006 0.000 1.269 94 A HN 0.581 nan 8.150 nan 0.000 0.469 95 A N 1.331 124.155 122.820 0.007 0.000 2.386 95 A HA 0.594 4.914 4.320 -0.000 0.000 0.248 95 A C -2.386 175.201 177.584 0.006 0.000 1.082 95 A CA -1.191 50.850 52.037 0.007 0.000 0.789 95 A CB -0.784 18.219 19.000 0.006 0.000 1.025 95 A HN 0.565 nan 8.150 nan 0.000 0.490 96 P HA 0.213 nan 4.420 nan 0.000 0.261 96 P C 0.520 177.823 177.300 0.005 0.000 1.173 96 P CA 2.249 65.353 63.100 0.005 0.000 0.760 96 P CB 0.227 31.930 31.700 0.005 0.000 0.783 97 G N 1.793 110.596 108.800 0.005 0.000 2.689 97 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 97 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 97 G C 0.359 175.261 174.900 0.004 0.000 1.062 97 G CA 0.107 45.209 45.100 0.004 0.000 1.279 97 G HN 0.517 nan 8.290 nan 0.000 0.547 98 T N -0.629 113.928 114.554 0.004 0.000 3.545 98 T HA 0.641 4.990 4.350 -0.000 0.000 0.274 98 T C 1.181 175.883 174.700 0.004 0.000 0.989 98 T CA 1.770 63.872 62.100 0.004 0.000 1.129 98 T CB 0.282 69.153 68.868 0.004 0.000 1.165 98 T HN 2.458 nan 8.240 nan 0.000 0.436 99 G N 0.465 109.268 108.800 0.004 0.000 2.355 99 G HA2 0.112 4.072 3.960 -0.000 0.000 0.619 99 G HA3 0.112 4.072 3.960 -0.000 0.000 0.619 99 G C -1.408 173.494 174.900 0.004 0.000 1.337 99 G CA -0.471 44.631 45.100 0.004 0.000 0.993 99 G HN 0.484 nan 8.290 nan 0.000 0.599 100 V N 2.073 121.989 119.914 0.004 0.000 2.217 100 V HA 0.407 4.527 4.120 -0.000 0.000 0.264 100 V C 0.987 177.082 176.094 0.003 0.000 1.107 100 V CA -0.681 61.620 62.300 0.003 0.000 0.913 100 V CB 0.629 32.453 31.823 0.002 0.000 1.153 100 V HN 0.933 nan 8.190 nan 0.000 0.469 101 I N 1.826 122.397 120.570 0.002 0.000 2.322 101 I HA 0.887 5.057 4.170 -0.000 0.000 0.292 101 I C -0.016 176.102 176.117 0.002 0.000 1.060 101 I CA 0.274 61.575 61.300 0.002 0.000 1.309 101 I CB 0.623 38.625 38.000 0.002 0.000 1.415 101 I HN 0.535 nan 8.210 nan 0.000 0.492 102 A N 4.253 127.075 122.820 0.002 0.000 2.544 102 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 102 A C -0.189 177.397 177.584 0.004 0.000 1.055 102 A CA -0.244 51.794 52.037 0.002 0.000 0.651 102 A CB 0.422 19.422 19.000 0.000 0.000 1.296 102 A HN 1.005 nan 8.150 nan 0.000 0.431 103 G N -0.986 107.817 108.800 0.005 0.000 2.651 103 G HA2 0.576 4.536 3.960 -0.000 0.000 0.260 103 G HA3 0.576 4.536 3.960 -0.000 0.000 0.260 103 G C 1.215 176.120 174.900 0.008 0.000 1.216 103 G CA 0.470 45.575 45.100 0.008 0.000 0.913 103 G HN 1.964 nan 8.290 nan 0.000 0.535 104 A N -0.370 122.457 122.820 0.011 0.000 1.917 104 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 104 A C 2.586 180.177 177.584 0.012 0.000 1.182 104 A CA 2.136 54.181 52.037 0.013 0.000 0.633 104 A CB -0.758 18.252 19.000 0.018 0.000 0.819 104 A HN 0.550 nan 8.150 nan 0.000 0.448 105 V N 1.074 120.995 119.914 0.013 0.000 2.220 105 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 105 V C 0.050 176.143 176.094 -0.001 0.000 1.049 105 V CA 2.606 64.911 62.300 0.009 0.000 1.003 105 V CB -1.449 30.380 31.823 0.011 0.000 0.634 105 V HN 0.504 nan 8.190 nan 0.000 0.444 106 P HA -0.158 nan 4.420 nan 0.000 0.220 106 P C 1.610 178.905 177.300 -0.008 0.000 1.152 106 P CA 1.472 64.566 63.100 -0.009 0.000 0.812 106 P CB -0.077 31.620 31.700 -0.005 0.000 0.792 107 R N 0.687 121.186 120.500 -0.003 0.000 2.070 107 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 107 R C 2.296 178.595 176.300 -0.002 0.000 1.138 107 R CA 1.858 57.957 56.100 -0.001 0.000 0.936 107 R CB -1.198 29.104 30.300 0.003 0.000 0.839 107 R HN -0.010 nan 8.270 nan 0.000 0.429 108 A N 1.825 124.646 122.820 0.001 0.000 1.863 108 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 108 A C 2.299 179.878 177.584 -0.008 0.000 1.233 108 A CA 2.271 54.309 52.037 0.001 0.000 0.655 108 A CB -1.051 17.953 19.000 0.007 0.000 0.839 108 A HN 0.493 nan 8.150 nan 0.000 0.454 109 I N -0.474 120.087 120.570 -0.016 0.000 2.236 109 I HA -0.305 3.865 4.170 -0.000 0.000 0.249 109 I C 2.343 178.443 176.117 -0.030 0.000 1.102 109 I CA 1.364 62.646 61.300 -0.031 0.000 1.365 109 I CB -0.470 37.504 38.000 -0.043 0.000 1.051 109 I HN 0.329 nan 8.210 nan 0.000 0.420 110 L N 0.011 121.222 121.223 -0.020 0.000 2.240 110 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 110 L C 2.457 179.319 176.870 -0.012 0.000 1.106 110 L CA 1.118 55.947 54.840 -0.017 0.000 0.793 110 L CB -0.433 41.619 42.059 -0.012 0.000 0.927 110 L HN 0.325 nan 8.230 nan 0.000 0.446 111 E N 0.385 120.581 120.200 -0.008 0.000 2.006 111 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 111 E C 2.246 178.844 176.600 -0.003 0.000 0.993 111 E CA 1.053 57.452 56.400 -0.002 0.000 0.808 111 E CB -0.035 29.667 29.700 0.003 0.000 0.764 111 E HN 0.405 nan 8.360 nan 0.000 0.449 112 L N 0.358 121.577 121.223 -0.007 0.000 2.265 112 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 112 L C 2.357 179.211 176.870 -0.025 0.000 1.117 112 L CA 0.613 55.449 54.840 -0.008 0.000 0.782 112 L CB -0.507 41.545 42.059 -0.012 0.000 0.914 112 L HN 0.122 nan 8.230 nan 0.000 0.441 113 A N -0.311 122.490 122.820 -0.032 0.000 2.209 113 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 113 A C 1.904 179.475 177.584 -0.022 0.000 1.158 113 A CA 1.174 53.187 52.037 -0.040 0.000 0.742 113 A CB -0.285 18.691 19.000 -0.040 0.000 0.790 113 A HN 0.560 nan 8.150 nan 0.000 0.472 114 G N -1.470 107.324 108.800 -0.010 0.000 3.047 114 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 114 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 114 G C 0.423 175.323 174.900 0.001 0.000 1.444 114 G CA 0.039 45.138 45.100 -0.001 0.000 1.020 114 G HN 1.350 nan 8.290 nan 0.000 0.563 115 V N 1.205 121.119 119.914 -0.001 0.000 2.988 115 V HA 0.233 4.352 4.120 -0.000 0.000 0.272 115 V C 1.385 177.480 176.094 0.003 0.000 1.539 115 V CA 1.945 64.245 62.300 0.001 0.000 1.508 115 V CB 0.179 32.002 31.823 0.000 0.000 0.887 115 V HN 0.933 nan 8.190 nan 0.000 0.522 116 T N 0.585 115.142 114.554 0.004 0.000 2.980 116 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 116 T C 0.063 174.765 174.700 0.005 0.000 0.962 116 T CA 0.230 62.333 62.100 0.005 0.000 0.932 116 T CB 0.353 69.224 68.868 0.006 0.000 1.188 116 T HN 0.825 nan 8.240 nan 0.000 0.500 117 D N 1.370 121.773 120.400 0.005 0.000 2.408 117 D HA 0.582 5.222 4.640 -0.000 0.000 0.261 117 D C -1.318 174.986 176.300 0.006 0.000 1.190 117 D CA -0.248 53.755 54.000 0.005 0.000 0.910 117 D CB 1.848 42.651 40.800 0.006 0.000 1.097 117 D HN 0.180 nan 8.370 nan 0.000 0.522 118 I N 1.136 121.709 120.570 0.004 0.000 2.692 118 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 118 I C -1.839 174.279 176.117 0.001 0.000 1.200 118 I CA -0.590 60.712 61.300 0.003 0.000 1.036 118 I CB 2.132 40.133 38.000 0.002 0.000 1.258 118 I HN 0.159 nan 8.210 nan 0.000 0.421 119 L N 6.428 127.651 121.223 0.000 0.000 2.275 119 L HA 0.679 5.019 4.340 -0.000 0.000 0.288 119 L C -0.189 176.679 176.870 -0.004 0.000 1.046 119 L CA -0.406 54.434 54.840 -0.001 0.000 0.805 119 L CB 1.500 43.559 42.059 -0.001 0.000 1.193 119 L HN 0.720 nan 8.230 nan 0.000 0.426 120 T N -0.102 114.451 114.554 -0.003 0.000 2.893 120 T HA 0.679 5.028 4.350 -0.000 0.000 0.293 120 T C -0.735 173.963 174.700 -0.003 0.000 1.027 120 T CA -0.908 61.189 62.100 -0.005 0.000 0.988 120 T CB 2.509 71.375 68.868 -0.004 0.000 1.043 120 T HN 0.328 nan 8.240 nan 0.000 0.461 121 K N 1.313 121.711 120.400 -0.003 0.000 2.443 121 K HA 0.435 4.755 4.320 -0.000 0.000 0.252 121 K C -1.082 175.519 176.600 0.001 0.000 0.933 121 K CA -0.511 55.776 56.287 -0.001 0.000 0.792 121 K CB 2.071 34.570 32.500 -0.002 0.000 1.185 121 K HN 0.800 nan 8.250 nan 0.000 0.425 122 E N 5.278 125.480 120.200 0.004 0.000 2.042 122 E HA 0.250 4.600 4.350 -0.000 0.000 0.260 122 E C -0.526 176.078 176.600 0.007 0.000 0.975 122 E CA -0.283 56.121 56.400 0.007 0.000 0.799 122 E CB 0.300 30.005 29.700 0.008 0.000 1.131 122 E HN 0.495 nan 8.360 nan 0.000 0.423 123 L N 2.004 123.232 121.223 0.007 0.000 2.472 123 L HA 0.634 4.974 4.340 -0.000 0.000 0.256 123 L C 1.209 178.084 176.870 0.008 0.000 1.111 123 L CA -0.264 54.580 54.840 0.006 0.000 0.800 123 L CB 0.653 42.714 42.059 0.003 0.000 1.286 123 L HN 0.764 nan 8.230 nan 0.000 0.479 124 G N 0.347 109.149 108.800 0.004 0.000 2.569 124 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.259 124 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.259 124 G C -0.033 174.869 174.900 0.003 0.000 1.263 124 G CA -0.014 45.087 45.100 0.002 0.000 0.928 124 G HN 0.807 nan 8.290 nan 0.000 0.572 125 S N -0.100 115.600 115.700 0.001 0.000 2.544 125 S HA 0.284 4.754 4.470 -0.000 0.000 0.290 125 S C 1.270 175.877 174.600 0.013 0.000 1.276 125 S CA 0.684 58.885 58.200 0.001 0.000 1.075 125 S CB 0.183 63.380 63.200 -0.006 0.000 0.849 125 S HN 0.637 nan 8.310 nan 0.000 0.494 126 R N 3.459 123.965 120.500 0.010 0.000 2.721 126 R HA 0.163 4.503 4.340 -0.000 0.000 0.296 126 R C 0.100 176.410 176.300 0.016 0.000 1.174 126 R CA -0.327 55.782 56.100 0.015 0.000 1.129 126 R CB -0.192 30.115 30.300 0.012 0.000 1.316 126 R HN 0.557 nan 8.270 nan 0.000 0.571 127 N N 2.013 120.722 118.700 0.016 0.000 2.429 127 N HA -0.016 4.723 4.740 -0.000 0.000 0.271 127 N C -1.805 173.717 175.510 0.019 0.000 1.272 127 N CA -1.568 51.489 53.050 0.012 0.000 0.921 127 N CB 1.190 39.678 38.487 0.001 0.000 1.128 127 N HN -0.043 nan 8.380 nan 0.000 0.481 128 P HA -0.233 nan 4.420 nan 0.000 0.209 128 P C 1.655 178.968 177.300 0.022 0.000 1.167 128 P CA 1.451 64.567 63.100 0.026 0.000 0.941 128 P CB 0.166 31.888 31.700 0.036 0.000 0.787 129 I N -1.010 119.561 120.570 0.001 0.000 2.151 129 I HA -0.390 3.780 4.170 -0.000 0.000 0.236 129 I C 2.062 178.207 176.117 0.045 0.000 1.000 129 I CA 2.032 63.309 61.300 -0.038 0.000 1.285 129 I CB -0.947 36.937 38.000 -0.193 0.000 0.994 129 I HN 0.028 nan 8.210 nan 0.000 0.396 130 N N 0.379 119.096 118.700 0.027 0.000 2.289 130 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 130 N C 1.666 177.249 175.510 0.123 0.000 1.016 130 N CA 1.095 54.215 53.050 0.117 0.000 0.872 130 N CB -0.168 38.419 38.487 0.167 0.000 0.973 130 N HN 0.315 nan 8.380 nan 0.000 0.433 131 I N 1.218 121.830 120.570 0.069 0.000 2.163 131 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 131 I C 2.352 178.475 176.117 0.010 0.000 1.081 131 I CA 0.590 61.917 61.300 0.045 0.000 1.353 131 I CB -1.636 36.381 38.000 0.028 0.000 1.054 131 I HN -0.011 nan 8.210 nan 0.000 0.407 132 A N 0.813 123.634 122.820 0.001 0.000 1.862 132 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 132 A C 2.272 179.786 177.584 -0.117 0.000 1.251 132 A CA 2.217 54.223 52.037 -0.052 0.000 0.673 132 A CB -1.687 17.282 19.000 -0.053 0.000 0.843 132 A HN 0.402 nan 8.150 nan 0.000 0.458 133 Y N -0.259 119.857 120.300 -0.306 0.000 2.181 133 Y HA -0.316 4.234 4.550 -0.000 0.000 0.279 133 Y C 2.908 178.494 175.900 -0.524 0.000 1.228 133 Y CA 1.896 59.668 58.100 -0.547 0.000 1.164 133 Y CB -0.626 37.224 38.460 -1.015 0.000 0.959 133 Y HN 0.397 nan 8.280 nan 0.000 0.521 134 A N -0.964 121.748 122.820 -0.180 0.000 1.854 134 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 134 A C 2.282 179.835 177.584 -0.052 0.000 1.192 134 A CA 2.026 54.030 52.037 -0.056 0.000 0.611 134 A CB -1.229 17.813 19.000 0.070 0.000 0.832 134 A HN 0.414 nan 8.150 nan 0.000 0.442 135 T N 0.540 115.062 114.554 -0.054 0.000 2.685 135 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 135 T C 1.976 176.635 174.700 -0.068 0.000 1.034 135 T CA 1.841 63.911 62.100 -0.051 0.000 1.149 135 T CB -0.341 68.497 68.868 -0.050 0.000 0.860 135 T HN 0.286 nan 8.240 nan 0.000 0.449 136 M N 1.206 120.741 119.600 -0.108 0.000 2.126 136 M HA -0.048 4.432 4.480 -0.000 0.000 0.259 136 M C 2.366 178.619 176.300 -0.078 0.000 1.073 136 M CA 1.463 56.695 55.300 -0.114 0.000 1.103 136 M CB -1.391 31.102 32.600 -0.177 0.000 1.284 136 M HN 0.156 nan 8.290 nan 0.000 0.420 137 E N 0.244 120.396 120.200 -0.079 0.000 2.253 137 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 137 E C 1.916 178.508 176.600 -0.013 0.000 1.014 137 E CA 1.505 57.886 56.400 -0.032 0.000 0.823 137 E CB -0.172 29.527 29.700 -0.001 0.000 0.736 137 E HN 0.503 nan 8.360 nan 0.000 0.478 138 A N 1.090 123.897 122.820 -0.021 0.000 1.835 138 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 138 A C 2.386 179.964 177.584 -0.011 0.000 1.199 138 A CA 1.450 53.476 52.037 -0.019 0.000 0.615 138 A CB -0.931 18.053 19.000 -0.026 0.000 0.838 138 A HN 0.208 nan 8.150 nan 0.000 0.444 139 L N -1.182 120.031 121.223 -0.016 0.000 1.971 139 L HA -0.278 4.061 4.340 -0.000 0.000 0.215 139 L C 2.744 179.618 176.870 0.008 0.000 1.072 139 L CA 2.123 56.961 54.840 -0.004 0.000 0.758 139 L CB -0.683 41.361 42.059 -0.025 0.000 0.889 139 L HN 0.479 nan 8.230 nan 0.000 0.433 140 R N 0.283 120.776 120.500 -0.011 0.000 2.208 140 R HA -0.253 4.087 4.340 -0.000 0.000 0.262 140 R C 1.631 177.942 176.300 0.019 0.000 1.166 140 R CA 1.901 57.998 56.100 -0.005 0.000 0.987 140 R CB -0.144 30.148 30.300 -0.014 0.000 0.887 140 R HN 0.509 nan 8.270 nan 0.000 0.459 141 Q N -0.029 119.792 119.800 0.034 0.000 2.217 141 Q HA 0.190 4.530 4.340 -0.000 0.000 0.226 141 Q C -0.671 175.416 176.000 0.144 0.000 0.875 141 Q CA -0.274 55.567 55.803 0.064 0.000 0.974 141 Q CB 0.567 29.331 28.738 0.044 0.000 1.079 141 Q HN 0.303 nan 8.270 nan 0.000 0.463 142 L N 1.482 122.794 121.223 0.149 0.000 2.312 142 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 142 L C 0.099 177.008 176.870 0.065 0.000 1.070 142 L CA -0.476 54.536 54.840 0.287 0.000 0.805 142 L CB 0.669 42.832 42.059 0.172 0.000 1.174 142 L HN 0.051 nan 8.230 nan 0.000 0.434 143 R N 1.040 121.399 120.500 -0.235 0.000 2.803 143 R HA 0.607 4.947 4.340 -0.000 0.000 0.276 143 R C -0.454 175.629 176.300 -0.361 0.000 0.978 143 R CA -0.711 55.208 56.100 -0.302 0.000 0.939 143 R CB 2.045 32.179 30.300 -0.276 0.000 1.179 143 R HN 0.688 nan 8.270 nan 0.000 0.472 144 T N -3.113 111.328 114.554 -0.189 0.000 2.932 144 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 144 T C 1.048 175.685 174.700 -0.106 0.000 1.039 144 T CA -0.907 61.110 62.100 -0.138 0.000 1.024 144 T CB 2.219 71.040 68.868 -0.079 0.000 1.090 144 T HN 0.590 nan 8.240 nan 0.000 0.496 145 K N 0.771 121.123 120.400 -0.079 0.000 2.173 145 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 145 K C 2.026 178.600 176.600 -0.043 0.000 1.046 145 K CA 1.689 57.943 56.287 -0.055 0.000 0.929 145 K CB -0.814 31.664 32.500 -0.036 0.000 0.720 145 K HN 0.718 nan 8.250 nan 0.000 0.453 146 A N 2.429 125.224 122.820 -0.041 0.000 1.848 146 A HA -0.218 4.102 4.320 -0.000 0.000 0.211 146 A C 1.594 179.158 177.584 -0.033 0.000 1.225 146 A CA 2.066 54.084 52.037 -0.031 0.000 0.637 146 A CB -1.175 17.808 19.000 -0.028 0.000 0.867 146 A HN 0.657 nan 8.150 nan 0.000 0.463 147 D N -0.093 120.284 120.400 -0.037 0.000 2.357 147 D HA -0.091 4.548 4.640 -0.000 0.000 0.216 147 D C 1.496 177.775 176.300 -0.034 0.000 0.973 147 D CA 1.131 55.112 54.000 -0.032 0.000 0.912 147 D CB -0.933 39.848 40.800 -0.032 0.000 0.900 147 D HN 0.185 nan 8.370 nan 0.000 0.501 148 V N 1.831 121.718 119.914 -0.045 0.000 2.227 148 V HA -0.248 3.872 4.120 -0.000 0.000 0.238 148 V C 2.464 178.545 176.094 -0.022 0.000 1.039 148 V CA 2.159 64.436 62.300 -0.038 0.000 0.990 148 V CB -0.816 30.978 31.823 -0.049 0.000 0.635 148 V HN 0.350 nan 8.190 nan 0.000 0.453 149 E N 1.103 121.290 120.200 -0.021 0.000 2.472 149 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 149 E C 2.111 178.705 176.600 -0.011 0.000 1.046 149 E CA 0.992 57.384 56.400 -0.014 0.000 0.871 149 E CB -0.484 29.208 29.700 -0.012 0.000 0.806 149 E HN 0.577 nan 8.360 nan 0.000 0.533 150 R N 1.439 121.931 120.500 -0.014 0.000 2.189 150 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 150 R C 1.791 178.087 176.300 -0.008 0.000 1.092 150 R CA 0.804 56.897 56.100 -0.011 0.000 0.989 150 R CB -0.041 30.252 30.300 -0.013 0.000 0.876 150 R HN 0.282 nan 8.270 nan 0.000 0.457 151 L N -0.552 120.667 121.223 -0.007 0.000 2.513 151 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 151 L C 0.940 177.809 176.870 -0.003 0.000 1.096 151 L CA 0.134 54.971 54.840 -0.004 0.000 0.857 151 L CB 0.104 42.161 42.059 -0.003 0.000 1.026 151 L HN 0.005 nan 8.230 nan 0.000 0.469 152 R N 0.542 121.040 120.500 -0.004 0.000 3.863 152 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 152 R C 0.689 176.988 176.300 -0.003 0.000 1.485 152 R CA -0.283 55.816 56.100 -0.002 0.000 1.355 152 R CB 0.379 30.677 30.300 -0.002 0.000 1.457 152 R HN 0.127 nan 8.270 nan 0.000 0.669 153 K N 0.506 120.905 120.400 -0.003 0.000 2.311 153 K HA 0.203 4.523 4.320 -0.000 0.000 0.206 153 K C 0.702 177.301 176.600 -0.001 0.000 1.056 153 K CA 0.891 57.176 56.287 -0.002 0.000 1.051 153 K CB -0.185 32.313 32.500 -0.002 0.000 1.299 153 K HN 0.431 nan 8.250 nan 0.000 0.461 154 G N 1.158 109.958 108.800 -0.001 0.000 2.858 154 G HA2 0.188 4.148 3.960 -0.000 0.000 0.266 154 G HA3 0.188 4.148 3.960 -0.000 0.000 0.266 154 G C -0.239 174.661 174.900 -0.000 0.000 1.023 154 G CA 0.695 45.795 45.100 -0.000 0.000 1.172 154 G HN 0.652 nan 8.290 nan 0.000 0.523 155 E N 0.000 120.200 120.200 -0.000 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440