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 2fmu_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXXXX XXLPKLREDF KMQNKSVFIL GASGETGKVL LKEILGQNLF DATA SEQUENCE SKVTLIGRRK LTFXXXXYKN VNQEVVDFEK LDVYASAFQG HDVGFCCLGT DATA SEQUENCE XXXKAGAEGF VRVDRDYVLK SAELAKAGGC KHFNLLSSRG ADKSSSFLYL DATA SEQUENCE QVKGEVEAKV EELKFDRLSV FRPGVLLCXX XXXXXXXXXX XXXXXXXXDS DATA SEQUENCE WASGYAVPVV TVVRAMLNNL VSPSSGQMEL LENKAILHLG KD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.027 175.328 -0.502 0.000 0.993 -5 H CA 0.000 55.817 56.048 -0.385 0.000 1.023 -5 H CB 0.000 nan 29.762 nan 0.000 1.292 -4 H N 2.560 121.507 119.070 -0.205 0.000 2.821 -4 H HA 0.290 4.848 4.556 0.002 0.000 0.262 -4 H C -0.546 174.733 175.328 -0.081 0.000 1.402 -4 H CA -0.315 55.675 56.048 -0.097 0.000 1.293 -4 H CB -0.780 28.964 29.762 -0.029 0.000 1.533 -4 H HN 0.602 nan 8.280 nan 0.000 0.528 -3 H N 0.527 119.685 119.070 0.146 0.000 2.679 -3 H HA 0.046 4.604 4.556 0.003 0.000 0.369 -3 H C 1.552 176.976 175.328 0.159 0.000 1.178 -3 H CA 0.654 56.807 56.048 0.174 0.000 1.419 -3 H CB 1.001 30.861 29.762 0.164 0.000 1.458 -3 H HN 0.840 nan 8.280 nan 0.000 0.605 -2 H N -0.189 119.043 119.070 0.271 0.000 2.342 -2 H HA 0.122 4.679 4.556 0.002 0.000 0.334 -2 H C 1.301 176.627 175.328 -0.003 0.000 1.207 -2 H CA 0.927 57.027 56.048 0.087 0.000 1.810 -2 H CB -0.872 28.898 29.762 0.014 0.000 1.530 -2 H HN 0.870 nan 8.280 nan 0.000 0.618 -1 H N 0.723 119.699 119.070 -0.156 0.000 2.507 -1 H HA 0.455 5.013 4.556 0.002 0.000 0.281 -1 H C -0.129 175.056 175.328 -0.237 0.000 1.160 -1 H CA -0.197 55.757 56.048 -0.157 0.000 0.981 -1 H CB -0.862 28.812 29.762 -0.148 0.000 1.665 -1 H HN 0.762 nan 8.280 nan 0.000 0.554 8 P HA -0.106 nan 4.420 nan 0.000 0.218 8 P C 1.048 178.352 177.300 0.006 0.000 1.149 8 P CA 1.307 64.407 63.100 0.000 0.000 0.817 8 P CB 0.050 31.750 31.700 -0.001 0.000 0.785 9 K N -0.495 119.915 120.400 0.015 0.000 2.097 9 K HA -0.012 4.309 4.320 0.002 0.000 0.205 9 K C 2.030 178.618 176.600 -0.020 0.000 1.050 9 K CA 1.059 57.345 56.287 -0.002 0.000 0.938 9 K CB -0.647 31.850 32.500 -0.004 0.000 0.718 9 K HN 0.224 nan 8.250 nan 0.000 0.442 10 L N 0.536 121.746 121.223 -0.023 0.000 2.156 10 L HA -0.082 4.259 4.340 0.002 0.000 0.208 10 L C 2.455 179.347 176.870 0.037 0.000 1.095 10 L CA 0.908 55.742 54.840 -0.010 0.000 0.770 10 L CB -0.294 41.756 42.059 -0.014 0.000 0.914 10 L HN 0.097 nan 8.230 nan 0.000 0.439 11 R N -0.190 120.319 120.500 0.016 0.000 2.091 11 R HA -0.159 4.183 4.340 0.002 0.000 0.238 11 R C 2.272 178.607 176.300 0.057 0.000 1.136 11 R CA 1.162 57.278 56.100 0.025 0.000 0.959 11 R CB -0.207 30.086 30.300 -0.012 0.000 0.856 11 R HN 0.235 nan 8.270 nan 0.000 0.437 12 E N 0.686 120.902 120.200 0.026 0.000 2.077 12 E HA -0.161 4.190 4.350 0.002 0.000 0.193 12 E C 1.605 178.214 176.600 0.015 0.000 0.989 12 E CA 1.141 57.550 56.400 0.014 0.000 0.800 12 E CB -0.238 29.461 29.700 -0.001 0.000 0.746 12 E HN 0.270 nan 8.360 nan 0.000 0.452 13 D N 0.056 120.468 120.400 0.020 0.000 2.116 13 D HA -0.173 4.468 4.640 0.002 0.000 0.193 13 D C 1.804 178.115 176.300 0.019 0.000 0.998 13 D CA 0.730 54.738 54.000 0.012 0.000 0.836 13 D CB -0.520 40.291 40.800 0.018 0.000 0.951 13 D HN 0.136 nan 8.370 nan 0.000 0.449 14 F N 1.765 121.669 119.950 -0.076 0.000 2.102 14 F HA -0.165 4.362 4.527 0.001 0.000 0.298 14 F C 2.137 177.856 175.800 -0.135 0.000 1.105 14 F CA 1.444 59.381 58.000 -0.105 0.000 1.239 14 F CB 0.028 38.949 39.000 -0.132 0.000 0.991 14 F HN -0.171 nan 8.300 nan 0.000 0.474 15 K N 0.164 120.560 120.400 -0.008 0.000 2.074 15 K HA -0.261 4.061 4.320 0.002 0.000 0.209 15 K C 2.058 178.574 176.600 -0.140 0.000 1.048 15 K CA 2.330 58.567 56.287 -0.084 0.000 0.926 15 K CB -0.534 31.953 32.500 -0.022 0.000 0.713 15 K HN 0.499 nan 8.250 nan 0.000 0.444 16 M N -0.166 119.367 119.600 -0.110 0.000 2.460 16 M HA -0.122 4.360 4.480 0.002 0.000 0.263 16 M C 1.377 177.599 176.300 -0.130 0.000 1.071 16 M CA 1.514 56.757 55.300 -0.095 0.000 1.096 16 M CB -0.208 32.356 32.600 -0.060 0.000 1.408 16 M HN 0.005 nan 8.290 nan 0.000 0.463 17 Q N 1.261 120.930 119.800 -0.218 0.000 2.369 17 Q HA 0.015 4.357 4.340 0.002 0.000 0.206 17 Q C -0.259 175.621 176.000 -0.200 0.000 0.963 17 Q CA 0.147 55.808 55.803 -0.237 0.000 0.894 17 Q CB -0.152 28.362 28.738 -0.373 0.000 0.965 17 Q HN 0.621 nan 8.270 nan 0.000 0.475 18 N N 1.697 120.280 118.700 -0.194 0.000 2.671 18 N HA -0.149 4.593 4.740 0.002 0.000 0.261 18 N C -1.159 174.317 175.510 -0.056 0.000 1.053 18 N CA 1.031 54.022 53.050 -0.098 0.000 0.732 18 N CB -0.817 37.642 38.487 -0.047 0.000 0.887 18 N HN 0.295 nan 8.380 nan 0.000 0.546 19 K N 0.179 120.529 120.400 -0.084 0.000 2.095 19 K HA 0.522 4.843 4.320 0.002 0.000 0.252 19 K C 0.543 177.391 176.600 0.414 0.000 0.977 19 K CA -0.578 55.777 56.287 0.115 0.000 0.900 19 K CB 0.936 33.455 32.500 0.031 0.000 1.060 19 K HN 0.343 nan 8.250 nan 0.000 0.449 20 S N -0.121 115.808 115.700 0.383 0.000 2.578 20 S HA 0.627 5.099 4.470 0.002 0.000 0.301 20 S C -0.816 173.875 174.600 0.152 0.000 1.091 20 S CA -0.853 57.535 58.200 0.314 0.000 1.032 20 S CB 1.765 65.121 63.200 0.260 0.000 1.064 20 S HN 0.328 nan 8.310 nan 0.000 0.508 21 V N 3.063 122.875 119.914 -0.170 0.000 2.925 21 V HA 0.848 4.969 4.120 0.002 0.000 0.311 21 V C -1.586 174.327 176.094 -0.301 0.000 1.104 21 V CA -1.142 60.874 62.300 -0.473 0.000 0.954 21 V CB 1.798 32.842 31.823 -1.298 0.000 1.022 21 V HN 0.992 nan 8.190 nan 0.000 0.427 22 F N 5.408 125.126 119.950 -0.388 0.000 2.538 22 F HA 0.891 5.420 4.527 0.002 0.000 0.325 22 F C -0.997 174.693 175.800 -0.182 0.000 1.066 22 F CA -1.412 56.339 58.000 -0.416 0.000 0.946 22 F CB 1.443 40.026 39.000 -0.694 0.000 1.199 22 F HN 0.343 nan 8.300 nan 0.000 0.473 23 I N 3.769 124.405 120.570 0.111 0.000 2.499 23 I HA 0.380 4.551 4.170 0.002 0.000 0.288 23 I C -1.234 175.010 176.117 0.211 0.000 1.048 23 I CA -0.698 60.647 61.300 0.076 0.000 1.062 23 I CB 2.136 40.108 38.000 -0.046 0.000 1.238 23 I HN 0.556 nan 8.210 nan 0.000 0.426 24 L N 5.065 126.437 121.223 0.249 0.000 2.317 24 L HA 0.668 5.010 4.340 0.002 0.000 0.281 24 L C 0.950 177.905 176.870 0.143 0.000 1.024 24 L CA -0.315 54.676 54.840 0.252 0.000 0.810 24 L CB 1.620 43.893 42.059 0.356 0.000 1.240 24 L HN 0.919 nan 8.230 nan 0.000 0.427 25 G N 1.817 110.692 108.800 0.126 0.000 2.149 25 G HA2 -0.254 3.707 3.960 0.002 0.000 0.235 25 G HA3 -0.254 3.707 3.960 0.002 0.000 0.235 25 G C 0.816 175.751 174.900 0.057 0.000 1.018 25 G CA 0.275 45.421 45.100 0.078 0.000 0.728 25 G HN 0.888 nan 8.290 nan 0.000 0.508 26 A N 0.125 122.986 122.820 0.069 0.000 2.121 26 A HA 0.273 4.595 4.320 0.002 0.000 0.218 26 A C 2.523 180.157 177.584 0.083 0.000 1.154 26 A CA 2.397 54.472 52.037 0.064 0.000 0.679 26 A CB -0.412 18.641 19.000 0.088 0.000 0.795 26 A HN 1.741 nan 8.150 nan 0.000 0.458 27 S N -0.755 114.988 115.700 0.072 0.000 2.501 27 S HA 0.294 4.765 4.470 0.002 0.000 0.220 27 S C 1.190 175.814 174.600 0.040 0.000 0.997 27 S CA 0.291 58.524 58.200 0.054 0.000 0.919 27 S CB -0.543 62.677 63.200 0.033 0.000 0.778 27 S HN 0.630 nan 8.310 nan 0.000 0.523 28 G N 1.002 109.825 108.800 0.037 0.000 2.634 28 G HA2 0.315 4.277 3.960 0.002 0.000 0.255 28 G HA3 0.315 4.277 3.960 0.002 0.000 0.255 28 G C 0.574 175.485 174.900 0.018 0.000 1.205 28 G CA -0.456 44.661 45.100 0.028 0.000 0.884 28 G HN 0.143 nan 8.290 nan 0.000 0.549 29 E N -0.123 120.084 120.200 0.011 0.000 2.085 29 E HA -0.119 4.232 4.350 0.002 0.000 0.194 29 E C 2.645 179.236 176.600 -0.016 0.000 0.994 29 E CA 1.808 58.209 56.400 0.000 0.000 0.801 29 E CB -0.368 29.329 29.700 -0.003 0.000 0.743 29 E HN 0.481 nan 8.360 nan 0.000 0.453 30 T N -0.012 114.527 114.554 -0.025 0.000 2.852 30 T HA -0.007 4.344 4.350 0.002 0.000 0.256 30 T C 1.929 176.583 174.700 -0.078 0.000 1.038 30 T CA 1.056 63.120 62.100 -0.059 0.000 1.141 30 T CB -0.609 68.218 68.868 -0.069 0.000 0.869 30 T HN 0.334 nan 8.240 nan 0.000 0.439 31 G N 2.991 111.758 108.800 -0.055 0.000 2.606 31 G HA2 -0.382 3.579 3.960 0.002 0.000 0.221 31 G HA3 -0.382 3.579 3.960 0.002 0.000 0.221 31 G C 1.495 176.371 174.900 -0.039 0.000 1.152 31 G CA 1.708 46.776 45.100 -0.052 0.000 0.765 31 G HN 0.664 nan 8.290 nan 0.000 0.595 32 K N -0.114 120.288 120.400 0.003 0.000 2.155 32 K HA 0.117 4.439 4.320 0.002 0.000 0.203 32 K C 2.249 178.860 176.600 0.018 0.000 1.052 32 K CA 1.317 57.634 56.287 0.049 0.000 0.948 32 K CB -0.370 32.181 32.500 0.085 0.000 0.728 32 K HN 0.236 nan 8.250 nan 0.000 0.448 33 V N 1.636 121.534 119.914 -0.027 0.000 2.488 33 V HA -0.174 3.947 4.120 0.002 0.000 0.246 33 V C 2.289 178.316 176.094 -0.112 0.000 1.046 33 V CA 1.011 63.280 62.300 -0.052 0.000 1.053 33 V CB -0.435 31.353 31.823 -0.059 0.000 0.679 33 V HN 0.248 nan 8.190 nan 0.000 0.458 34 L N 0.022 121.145 121.223 -0.167 0.000 2.012 34 L HA -0.171 4.170 4.340 0.002 0.000 0.210 34 L C 2.227 178.939 176.870 -0.264 0.000 1.073 34 L CA 2.043 56.715 54.840 -0.280 0.000 0.748 34 L CB -0.702 41.130 42.059 -0.377 0.000 0.891 34 L HN 0.302 nan 8.230 nan 0.000 0.431 35 L N -0.097 121.011 121.223 -0.193 0.000 1.994 35 L HA -0.224 4.118 4.340 0.002 0.000 0.208 35 L C 2.575 179.312 176.870 -0.221 0.000 1.071 35 L CA 2.123 56.844 54.840 -0.198 0.000 0.745 35 L CB -1.128 40.864 42.059 -0.113 0.000 0.892 35 L HN 0.382 nan 8.230 nan 0.000 0.431 36 K N -0.622 119.707 120.400 -0.118 0.000 2.034 36 K HA -0.249 4.073 4.320 0.002 0.000 0.214 36 K C 1.973 178.501 176.600 -0.120 0.000 1.051 36 K CA 2.044 58.286 56.287 -0.075 0.000 0.931 36 K CB -0.171 32.356 32.500 0.046 0.000 0.715 36 K HN 0.433 nan 8.250 nan 0.000 0.446 37 E N 0.609 120.737 120.200 -0.119 0.000 2.072 37 E HA -0.146 4.206 4.350 0.002 0.000 0.191 37 E C 2.199 178.725 176.600 -0.123 0.000 0.985 37 E CA 0.886 57.217 56.400 -0.116 0.000 0.801 37 E CB -0.221 29.400 29.700 -0.131 0.000 0.750 37 E HN 0.428 nan 8.360 nan 0.000 0.452 38 I N 0.998 121.475 120.570 -0.155 0.000 2.163 38 I HA -0.311 3.860 4.170 0.002 0.000 0.243 38 I C 2.454 178.529 176.117 -0.069 0.000 1.085 38 I CA 1.077 62.324 61.300 -0.089 0.000 1.347 38 I CB -0.239 37.682 38.000 -0.131 0.000 1.044 38 I HN 0.074 nan 8.210 nan 0.000 0.408 39 L N -0.044 121.079 121.223 -0.167 0.000 2.056 39 L HA -0.114 4.228 4.340 0.002 0.000 0.207 39 L C 2.650 179.446 176.870 -0.124 0.000 1.078 39 L CA 1.483 56.207 54.840 -0.193 0.000 0.749 39 L CB -1.123 40.693 42.059 -0.405 0.000 0.901 39 L HN 0.312 nan 8.230 nan 0.000 0.433 40 G N -0.854 107.882 108.800 -0.107 0.000 2.404 40 G HA2 -0.229 3.733 3.960 0.002 0.000 0.215 40 G HA3 -0.229 3.733 3.960 0.002 0.000 0.215 40 G C 1.477 176.350 174.900 -0.046 0.000 1.174 40 G CA 0.188 45.251 45.100 -0.061 0.000 0.780 40 G HN 0.369 nan 8.290 nan 0.000 0.537 41 Q N -0.336 119.435 119.800 -0.048 0.000 2.436 41 Q HA 0.002 4.343 4.340 0.002 0.000 0.209 41 Q C 0.622 176.610 176.000 -0.020 0.000 0.965 41 Q CA 0.017 55.799 55.803 -0.036 0.000 0.910 41 Q CB 0.050 28.760 28.738 -0.047 0.000 0.980 41 Q HN 0.398 nan 8.270 nan 0.000 0.491 42 N N 0.432 119.124 118.700 -0.014 0.000 2.686 42 N HA -0.209 4.532 4.740 0.002 0.000 0.261 42 N C -0.077 175.446 175.510 0.021 0.000 1.001 42 N CA 0.334 53.388 53.050 0.007 0.000 0.764 42 N CB -0.944 37.540 38.487 -0.005 0.000 0.898 42 N HN 0.349 nan 8.380 nan 0.000 0.544 43 L N -1.286 119.960 121.223 0.038 0.000 2.307 43 L HA 0.150 4.491 4.340 0.002 0.000 0.211 43 L C 0.500 177.255 176.870 -0.192 0.000 1.099 43 L CA 0.666 55.481 54.840 -0.042 0.000 0.816 43 L CB -0.016 41.965 42.059 -0.131 0.000 0.952 43 L HN 0.125 nan 8.230 nan 0.000 0.455 44 F N -2.201 117.830 119.950 0.135 0.000 2.561 44 F HA 0.268 4.795 4.527 -0.001 0.000 0.321 44 F C 1.308 177.134 175.800 0.042 0.000 1.065 44 F CA -0.510 57.555 58.000 0.108 0.000 0.934 44 F CB 1.735 40.806 39.000 0.119 0.000 1.215 44 F HN -0.367 nan 8.300 nan 0.000 0.471 45 S N -0.187 115.646 115.700 0.222 0.000 2.458 45 S HA 0.032 4.503 4.470 0.002 0.000 0.223 45 S C -0.090 174.582 174.600 0.120 0.000 1.019 45 S CA 0.216 58.489 58.200 0.122 0.000 0.937 45 S CB 0.016 63.259 63.200 0.073 0.000 0.788 45 S HN 0.375 nan 8.310 nan 0.000 0.511 46 K N 0.941 121.439 120.400 0.163 0.000 2.468 46 K HA 0.685 5.006 4.320 0.002 0.000 0.252 46 K C -1.095 175.557 176.600 0.087 0.000 0.932 46 K CA -0.810 55.545 56.287 0.113 0.000 0.794 46 K CB 1.931 34.500 32.500 0.114 0.000 1.241 46 K HN -0.026 nan 8.250 nan 0.000 0.428 47 V N 1.510 121.438 119.914 0.023 0.000 2.540 47 V HA 0.666 4.787 4.120 0.002 0.000 0.302 47 V C -0.424 175.649 176.094 -0.035 0.000 1.035 47 V CA -0.559 61.706 62.300 -0.059 0.000 0.873 47 V CB 2.185 33.949 31.823 -0.099 0.000 0.992 47 V HN 1.034 nan 8.190 nan 0.000 0.428 48 T N 5.810 120.330 114.554 -0.057 0.000 2.879 48 T HA 0.614 4.965 4.350 0.002 0.000 0.290 48 T C -0.602 174.071 174.700 -0.044 0.000 0.993 48 T CA -0.418 61.663 62.100 -0.033 0.000 0.975 48 T CB 1.186 70.043 68.868 -0.018 0.000 0.981 48 T HN 0.381 nan 8.240 nan 0.000 0.439 49 L N 3.794 125.008 121.223 -0.015 0.000 2.289 49 L HA 0.625 4.966 4.340 0.002 0.000 0.285 49 L C -0.404 176.445 176.870 -0.035 0.000 1.049 49 L CA -0.897 53.949 54.840 0.010 0.000 0.804 49 L CB 1.047 43.141 42.059 0.058 0.000 1.195 49 L HN 0.516 nan 8.230 nan 0.000 0.428 50 I N 2.451 123.000 120.570 -0.034 0.000 2.382 50 I HA 0.666 4.837 4.170 0.002 0.000 0.285 50 I C 0.401 176.531 176.117 0.023 0.000 1.007 50 I CA -0.108 61.116 61.300 -0.127 0.000 1.142 50 I CB 1.646 39.448 38.000 -0.330 0.000 1.289 50 I HN 0.740 nan 8.210 nan 0.000 0.453 51 G N 4.533 113.317 108.800 -0.026 0.000 2.663 51 G HA2 0.393 4.354 3.960 0.002 0.000 0.299 51 G HA3 0.393 4.354 3.960 0.002 0.000 0.299 51 G C 0.057 174.946 174.900 -0.018 0.000 1.372 51 G CA -0.769 44.400 45.100 0.114 0.000 0.781 51 G HN 0.659 nan 8.290 nan 0.000 0.491 52 R N -1.106 119.468 120.500 0.125 0.000 2.276 52 R HA 0.283 4.625 4.340 0.002 0.000 0.196 52 R C 0.856 177.142 176.300 -0.022 0.000 0.961 52 R CA 0.251 56.361 56.100 0.016 0.000 1.024 52 R CB -0.004 30.387 30.300 0.153 0.000 0.940 52 R HN 0.489 nan 8.270 nan 0.000 0.480 53 R N 0.305 120.802 120.500 -0.006 0.000 2.740 53 R HA 0.326 4.667 4.340 0.002 0.000 0.273 53 R C -1.464 174.821 176.300 -0.024 0.000 0.998 53 R CA -1.173 54.915 56.100 -0.020 0.000 0.900 53 R CB 1.116 31.410 30.300 -0.011 0.000 1.223 53 R HN -0.115 nan 8.270 nan 0.000 0.466 54 K N 3.152 123.534 120.400 -0.030 0.000 2.412 54 K HA 0.139 4.460 4.320 0.002 0.000 0.284 54 K C -0.645 175.917 176.600 -0.063 0.000 1.046 54 K CA -0.234 56.038 56.287 -0.026 0.000 0.999 54 K CB 0.430 32.919 32.500 -0.017 0.000 0.941 54 K HN 0.515 nan 8.250 nan 0.000 0.474 55 L N 4.177 125.350 121.223 -0.083 0.000 2.326 55 L HA 0.255 4.596 4.340 0.002 0.000 0.278 55 L C 0.323 176.917 176.870 -0.460 0.000 1.092 55 L CA -0.675 54.006 54.840 -0.265 0.000 0.810 55 L CB 1.504 43.399 42.059 -0.273 0.000 1.153 55 L HN 0.694 nan 8.230 nan 0.000 0.439 56 T N 1.620 115.840 114.554 -0.557 0.000 2.944 56 T HA 0.708 5.060 4.350 0.002 0.000 0.284 56 T C -0.561 173.648 174.700 -0.818 0.000 1.010 56 T CA -0.235 61.600 62.100 -0.442 0.000 1.025 56 T CB 1.325 70.075 68.868 -0.197 0.000 1.079 56 T HN 0.183 nan 8.240 nan 0.000 0.516 63 K N 0.677 121.107 120.400 0.051 0.000 2.981 63 K HA 0.555 4.877 4.320 0.002 0.000 0.213 63 K C -0.217 176.398 176.600 0.025 0.000 1.154 63 K CA 0.211 56.532 56.287 0.058 0.000 1.111 63 K CB -0.486 nan 32.500 nan 0.000 0.975 63 K HN 0.422 nan 8.250 nan 0.000 0.462 64 N N -0.217 118.478 118.700 -0.008 0.000 2.622 64 N HA 0.233 4.974 4.740 0.002 0.000 0.293 64 N C -1.660 173.840 175.510 -0.018 0.000 1.788 64 N CA -0.056 52.991 53.050 -0.006 0.000 0.860 64 N CB 1.141 39.622 38.487 -0.010 0.000 1.388 64 N HN 0.059 nan 8.380 nan 0.000 0.496 65 V N 0.812 120.719 119.914 -0.012 0.000 2.483 65 V HA 0.354 4.476 4.120 0.002 0.000 0.297 65 V C -0.072 176.035 176.094 0.021 0.000 1.027 65 V CA -1.067 61.221 62.300 -0.021 0.000 0.855 65 V CB 1.507 33.286 31.823 -0.074 0.000 0.995 65 V HN 0.372 nan 8.190 nan 0.000 0.424 66 N N 3.795 122.508 118.700 0.022 0.000 2.492 66 N HA 0.203 4.944 4.740 0.002 0.000 0.260 66 N C -0.705 174.823 175.510 0.030 0.000 1.215 66 N CA 0.120 53.188 53.050 0.032 0.000 0.923 66 N CB 0.937 39.449 38.487 0.041 0.000 1.092 66 N HN 0.676 nan 8.380 nan 0.000 0.448 67 Q N 1.969 121.786 119.800 0.029 0.000 2.304 67 Q HA 0.249 4.590 4.340 0.002 0.000 0.270 67 Q C -1.170 174.820 176.000 -0.016 0.000 1.035 67 Q CA -0.681 55.133 55.803 0.018 0.000 0.781 67 Q CB 2.147 30.913 28.738 0.048 0.000 1.261 67 Q HN 0.457 nan 8.270 nan 0.000 0.444 68 E N 2.436 122.599 120.200 -0.061 0.000 2.092 68 E HA 0.237 4.589 4.350 0.002 0.000 0.271 68 E C -0.785 175.724 176.600 -0.151 0.000 0.919 68 E CA -0.458 55.882 56.400 -0.101 0.000 0.760 68 E CB 2.085 31.689 29.700 -0.159 0.000 1.106 68 E HN 0.282 nan 8.360 nan 0.000 0.408 69 V N 4.396 124.231 119.914 -0.132 0.000 2.368 69 V HA 0.161 4.282 4.120 0.002 0.000 0.266 69 V C 0.457 176.321 176.094 -0.383 0.000 1.045 69 V CA -0.468 61.718 62.300 -0.191 0.000 0.899 69 V CB 0.919 32.679 31.823 -0.106 0.000 1.006 69 V HN 0.437 nan 8.190 nan 0.000 0.470 70 V N 1.752 121.291 119.914 -0.625 0.000 3.046 70 V HA 0.725 4.847 4.120 0.002 0.000 0.316 70 V C -0.748 174.703 176.094 -1.071 0.000 1.104 70 V CA -0.834 60.724 62.300 -1.237 0.000 1.006 70 V CB 2.378 33.534 31.823 -1.110 0.000 1.058 70 V HN 0.665 nan 8.190 nan 0.000 0.440 71 D N 1.361 121.023 120.400 -1.230 0.000 2.427 71 D HA 0.395 5.037 4.640 0.002 0.000 0.226 71 D C 0.318 176.377 176.300 -0.402 0.000 1.076 71 D CA -0.451 53.250 54.000 -0.497 0.000 0.849 71 D CB 1.075 41.810 40.800 -0.108 0.000 1.052 71 D HN 0.491 nan 8.370 nan 0.000 0.515 72 F N 1.442 121.165 119.950 -0.378 0.000 2.451 72 F HA -0.041 4.487 4.527 0.001 0.000 0.299 72 F C 2.192 177.729 175.800 -0.438 0.000 1.101 72 F CA 0.568 58.218 58.000 -0.583 0.000 1.436 72 F CB 0.222 38.412 39.000 -1.351 0.000 1.074 72 F HN 0.381 nan 8.300 nan 0.000 0.553 73 E N 0.406 120.575 120.200 -0.053 0.000 2.482 73 E HA -0.062 4.290 4.350 0.002 0.000 0.196 73 E C 0.596 177.246 176.600 0.083 0.000 1.047 73 E CA 0.695 57.145 56.400 0.084 0.000 0.869 73 E CB -0.148 29.621 29.700 0.114 0.000 0.836 73 E HN 0.449 nan 8.360 nan 0.000 0.520 74 K N 0.293 120.740 120.400 0.078 0.000 3.012 74 K HA 0.151 4.473 4.320 0.002 0.000 0.207 74 K C 0.748 177.451 176.600 0.173 0.000 1.130 74 K CA -0.166 56.191 56.287 0.117 0.000 1.021 74 K CB 0.573 33.161 32.500 0.147 0.000 0.736 74 K HN -0.129 nan 8.250 nan 0.000 0.448 75 L N 1.733 123.028 121.223 0.121 0.000 2.191 75 L HA -0.149 4.193 4.340 0.002 0.000 0.212 75 L C 1.478 178.453 176.870 0.176 0.000 1.103 75 L CA 1.911 56.839 54.840 0.148 0.000 0.769 75 L CB -0.206 41.903 42.059 0.084 0.000 0.908 75 L HN 0.290 nan 8.230 nan 0.000 0.438 76 D N -1.019 119.434 120.400 0.088 0.000 2.182 76 D HA -0.155 4.486 4.640 0.002 0.000 0.201 76 D C 2.272 178.569 176.300 -0.004 0.000 0.986 76 D CA 1.410 55.432 54.000 0.038 0.000 0.847 76 D CB 0.045 40.850 40.800 0.008 0.000 0.942 76 D HN 0.259 nan 8.370 nan 0.000 0.467 77 V N 0.214 120.096 119.914 -0.054 0.000 2.469 77 V HA -0.239 3.882 4.120 0.002 0.000 0.251 77 V C 1.340 177.175 176.094 -0.431 0.000 1.064 77 V CA 1.413 63.539 62.300 -0.291 0.000 1.066 77 V CB -0.647 30.892 31.823 -0.473 0.000 0.667 77 V HN 0.254 nan 8.190 nan 0.000 0.461 78 Y N -0.629 119.660 120.300 -0.018 0.000 2.571 78 Y HA 0.562 5.113 4.550 0.003 0.000 0.275 78 Y C 1.987 177.926 175.900 0.065 0.000 1.179 78 Y CA 0.133 58.222 58.100 -0.018 0.000 1.242 78 Y CB -0.576 37.835 38.460 -0.083 0.000 1.126 78 Y HN 0.104 nan 8.280 nan 0.000 0.524 79 A N 0.425 123.353 122.820 0.181 0.000 1.958 79 A HA -0.311 4.010 4.320 0.002 0.000 0.221 79 A C 2.451 180.156 177.584 0.201 0.000 1.178 79 A CA 2.395 54.561 52.037 0.216 0.000 0.642 79 A CB -0.950 18.104 19.000 0.089 0.000 0.816 79 A HN 0.522 nan 8.150 nan 0.000 0.453 80 S N 0.198 115.955 115.700 0.096 0.000 2.383 80 S HA -0.043 4.428 4.470 0.002 0.000 0.229 80 S C 2.054 176.674 174.600 0.033 0.000 1.030 80 S CA 1.458 59.688 58.200 0.050 0.000 1.002 80 S CB -0.839 62.368 63.200 0.012 0.000 0.829 80 S HN 1.132 nan 8.310 nan 0.000 0.467 81 A N 0.852 123.673 122.820 0.001 0.000 1.986 81 A HA 0.017 4.338 4.320 0.002 0.000 0.220 81 A C 1.679 179.121 177.584 -0.236 0.000 1.171 81 A CA 1.472 53.413 52.037 -0.159 0.000 0.640 81 A CB -0.983 17.811 19.000 -0.343 0.000 0.811 81 A HN 0.633 nan 8.150 nan 0.000 0.451 82 F N -0.869 119.086 119.950 0.008 0.000 2.765 82 F HA 0.245 4.774 4.527 0.003 0.000 0.302 82 F C 1.048 176.905 175.800 0.095 0.000 1.111 82 F CA 0.134 58.130 58.000 -0.007 0.000 1.359 82 F CB 0.023 38.967 39.000 -0.093 0.000 1.097 82 F HN 0.235 nan 8.300 nan 0.000 0.577 83 Q N -0.210 119.654 119.800 0.106 0.000 2.235 83 Q HA 0.486 4.827 4.340 0.002 0.000 0.250 83 Q C 1.023 176.869 176.000 -0.257 0.000 0.909 83 Q CA 0.606 56.406 55.803 -0.005 0.000 0.910 83 Q CB 1.336 30.075 28.738 0.002 0.000 1.223 83 Q HN 0.385 nan 8.270 nan 0.000 0.432 84 G N 2.067 110.776 108.800 -0.152 0.000 2.176 84 G HA2 -0.215 3.746 3.960 0.002 0.000 0.253 84 G HA3 -0.215 3.746 3.960 0.002 0.000 0.253 84 G C -0.333 174.460 174.900 -0.179 0.000 0.979 84 G CA 0.128 45.120 45.100 -0.181 0.000 0.641 84 G HN 0.736 nan 8.290 nan 0.000 0.530 85 H N 0.710 119.904 119.070 0.206 0.000 2.525 85 H HA 0.325 4.883 4.556 0.003 0.000 0.339 85 H C 0.714 176.186 175.328 0.241 0.000 1.109 85 H CA 0.020 56.216 56.048 0.248 0.000 1.352 85 H CB 1.251 31.265 29.762 0.420 0.000 1.461 85 H HN 0.164 nan 8.280 nan 0.000 0.533 86 D N 1.392 121.987 120.400 0.325 0.000 2.201 86 D HA 0.013 4.654 4.640 0.002 0.000 0.209 86 D C 0.452 176.915 176.300 0.272 0.000 0.961 86 D CA 0.922 55.089 54.000 0.278 0.000 0.861 86 D CB 0.782 41.740 40.800 0.262 0.000 0.997 86 D HN 0.131 nan 8.370 nan 0.000 0.486 87 V N -0.012 120.021 119.914 0.198 0.000 2.735 87 V HA 0.692 4.813 4.120 0.002 0.000 0.310 87 V C 0.235 176.059 176.094 -0.449 0.000 1.061 87 V CA -0.922 61.349 62.300 -0.048 0.000 0.913 87 V CB 2.121 34.002 31.823 0.096 0.000 1.005 87 V HN 0.102 nan 8.190 nan 0.000 0.428 88 G N 1.870 110.173 108.800 -0.828 0.000 2.591 88 G HA2 0.749 4.710 3.960 0.002 0.000 0.306 88 G HA3 0.749 4.710 3.960 0.002 0.000 0.306 88 G C -1.732 172.307 174.900 -1.436 0.000 1.334 88 G CA -0.386 43.790 45.100 -1.540 0.000 0.981 88 G HN 0.371 nan 8.290 nan 0.000 0.491 89 F N 0.971 120.307 119.950 -1.023 0.000 2.507 89 F HA 0.431 4.962 4.527 0.007 0.000 0.328 89 F C 0.200 175.726 175.800 -0.457 0.000 1.136 89 F CA -0.837 56.755 58.000 -0.679 0.000 0.930 89 F CB 2.263 40.974 39.000 -0.481 0.000 1.166 89 F HN 0.527 nan 8.300 nan 0.000 0.436 90 C N 4.200 123.318 119.300 -0.303 0.000 2.239 90 C HA 0.545 5.007 4.460 0.002 0.000 0.323 90 C C 0.473 175.462 174.990 -0.001 0.000 1.205 90 C CA -0.343 58.647 59.018 -0.047 0.000 1.584 90 C CB -1.257 26.518 27.740 0.059 0.000 2.201 90 C HN 1.017 nan 8.230 nan 0.000 0.475 91 C N 5.611 124.932 119.300 0.035 0.000 2.863 91 C HA 0.303 4.764 4.460 0.002 0.000 0.284 91 C C 0.548 175.563 174.990 0.043 0.000 1.426 91 C CA -0.512 58.519 59.018 0.023 0.000 1.782 91 C CB -2.011 25.723 27.740 -0.011 0.000 2.554 91 C HN 0.843 nan 8.230 nan 0.000 0.566 92 L N 2.062 123.320 121.223 0.059 0.000 2.455 92 L HA 0.458 4.800 4.340 0.002 0.000 0.272 92 L C 0.762 177.652 176.870 0.034 0.000 1.174 92 L CA 0.836 55.699 54.840 0.039 0.000 0.869 92 L CB 0.437 42.508 42.059 0.021 0.000 1.130 92 L HN 0.510 nan 8.230 nan 0.000 0.474 93 G N 1.566 110.391 108.800 0.042 0.000 2.673 93 G HA2 0.524 4.485 3.960 0.002 0.000 0.292 93 G HA3 0.524 4.485 3.960 0.002 0.000 0.292 93 G C -1.450 173.511 174.900 0.102 0.000 1.450 93 G CA -0.233 44.920 45.100 0.089 0.000 0.837 93 G HN 0.463 nan 8.290 nan 0.000 0.505 99 A N 1.236 124.102 122.820 0.076 0.000 2.172 99 A HA 0.478 4.800 4.320 0.002 0.000 0.216 99 A C 1.913 179.539 177.584 0.071 0.000 1.154 99 A CA 2.108 54.191 52.037 0.075 0.000 0.701 99 A CB -1.232 17.822 19.000 0.090 0.000 0.789 99 A HN 2.497 nan 8.150 nan 0.000 0.465 100 G N -2.959 105.883 108.800 0.070 0.000 2.757 100 G HA2 0.219 4.180 3.960 0.002 0.000 0.638 100 G HA3 0.219 4.180 3.960 0.002 0.000 0.638 100 G C 0.784 175.749 174.900 0.108 0.000 1.344 100 G CA 0.015 45.153 45.100 0.063 0.000 0.855 100 G HN 1.300 nan 8.290 nan 0.000 0.537 101 A N -1.163 121.713 122.820 0.092 0.000 1.872 101 A HA 0.220 4.542 4.320 0.002 0.000 0.214 101 A C 2.385 180.059 177.584 0.150 0.000 1.187 101 A CA 2.431 54.548 52.037 0.133 0.000 0.614 101 A CB -0.688 18.360 19.000 0.081 0.000 0.826 101 A HN 1.389 nan 8.150 nan 0.000 0.442 102 E N -0.731 119.518 120.200 0.081 0.000 2.051 102 E HA -0.075 4.276 4.350 0.002 0.000 0.192 102 E C 2.301 178.906 176.600 0.007 0.000 0.991 102 E CA 0.835 57.259 56.400 0.039 0.000 0.799 102 E CB -1.401 28.313 29.700 0.024 0.000 0.748 102 E HN 0.772 nan 8.360 nan 0.000 0.449 103 G N 0.080 108.895 108.800 0.025 0.000 2.442 103 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 103 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 103 G C 1.395 176.288 174.900 -0.012 0.000 1.141 103 G CA 0.898 45.994 45.100 -0.007 0.000 0.763 103 G HN 0.425 nan 8.290 nan 0.000 0.554 104 F N 1.406 121.328 119.950 -0.046 0.000 2.102 104 F HA -0.079 4.449 4.527 0.002 0.000 0.298 104 F C 2.609 178.363 175.800 -0.076 0.000 1.105 104 F CA 1.488 59.467 58.000 -0.033 0.000 1.239 104 F CB -0.455 38.561 39.000 0.027 0.000 0.991 104 F HN 0.003 nan 8.300 nan 0.000 0.474 105 V N 0.703 120.451 119.914 -0.276 0.000 2.343 105 V HA -0.281 3.841 4.120 0.002 0.000 0.247 105 V C 2.556 178.420 176.094 -0.382 0.000 1.051 105 V CA 2.145 64.232 62.300 -0.355 0.000 1.036 105 V CB -0.760 31.003 31.823 -0.101 0.000 0.654 105 V HN 0.240 nan 8.190 nan 0.000 0.451 106 R N -0.064 120.227 120.500 -0.348 0.000 2.105 106 R HA -0.114 4.228 4.340 0.002 0.000 0.239 106 R C 1.907 177.676 176.300 -0.885 0.000 1.135 106 R CA 1.861 57.653 56.100 -0.514 0.000 0.967 106 R CB -0.671 29.366 30.300 -0.440 0.000 0.861 106 R HN 0.406 nan 8.270 nan 0.000 0.442 107 V N -0.331 119.163 119.914 -0.701 0.000 2.403 107 V HA -0.042 4.080 4.120 0.002 0.000 0.239 107 V C 1.233 177.079 176.094 -0.413 0.000 1.041 107 V CA 1.806 63.732 62.300 -0.622 0.000 1.051 107 V CB -0.301 31.327 31.823 -0.324 0.000 0.704 107 V HN 0.217 nan 8.190 nan 0.000 0.472 108 D N -0.542 119.554 120.400 -0.507 0.000 2.269 108 D HA -0.071 4.570 4.640 0.002 0.000 0.208 108 D C 2.136 178.207 176.300 -0.381 0.000 0.963 108 D CA 0.846 54.565 54.000 -0.470 0.000 0.864 108 D CB 0.115 40.458 40.800 -0.762 0.000 0.936 108 D HN 0.297 nan 8.370 nan 0.000 0.505 109 R N 0.110 120.367 120.500 -0.405 0.000 2.040 109 R HA -0.006 4.335 4.340 0.002 0.000 0.209 109 R C 0.973 177.184 176.300 -0.148 0.000 1.281 109 R CA 0.559 56.516 56.100 -0.238 0.000 1.064 109 R CB 0.192 30.360 30.300 -0.219 0.000 0.950 109 R HN -0.102 nan 8.270 nan 0.000 0.462 110 D N 0.055 120.349 120.400 -0.177 0.000 2.097 110 D HA -0.152 4.490 4.640 0.002 0.000 0.197 110 D C 1.833 178.190 176.300 0.095 0.000 0.984 110 D CA 1.242 55.209 54.000 -0.055 0.000 0.826 110 D CB -0.298 40.462 40.800 -0.068 0.000 0.973 110 D HN 0.285 nan 8.370 nan 0.000 0.460 111 Y N 0.913 121.166 120.300 -0.078 0.000 2.314 111 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 111 Y C 2.561 178.452 175.900 -0.014 0.000 1.129 111 Y CA -0.294 57.768 58.100 -0.064 0.000 1.201 111 Y CB -1.004 37.255 38.460 -0.334 0.000 0.999 111 Y HN -0.155 nan 8.280 nan 0.000 0.541 112 V N 0.021 119.999 119.914 0.107 0.000 2.295 112 V HA -0.282 3.840 4.120 0.002 0.000 0.246 112 V C 2.434 178.604 176.094 0.126 0.000 1.049 112 V CA 1.537 63.914 62.300 0.128 0.000 1.024 112 V CB -0.834 31.032 31.823 0.071 0.000 0.648 112 V HN 0.299 nan 8.190 nan 0.000 0.447 113 L N -0.324 120.936 121.223 0.063 0.000 2.005 113 L HA -0.182 4.160 4.340 0.002 0.000 0.207 113 L C 2.632 179.504 176.870 0.003 0.000 1.072 113 L CA 1.690 56.544 54.840 0.023 0.000 0.744 113 L CB -0.652 41.409 42.059 0.003 0.000 0.895 113 L HN 0.268 nan 8.230 nan 0.000 0.433 114 K N 0.364 120.786 120.400 0.037 0.000 2.074 114 K HA -0.153 4.169 4.320 0.002 0.000 0.209 114 K C 2.164 178.704 176.600 -0.101 0.000 1.048 114 K CA 1.867 58.156 56.287 0.004 0.000 0.926 114 K CB -0.380 32.173 32.500 0.088 0.000 0.713 114 K HN 0.096 nan 8.250 nan 0.000 0.444 115 S N -0.024 115.661 115.700 -0.024 0.000 2.368 115 S HA -0.117 4.355 4.470 0.002 0.000 0.225 115 S C 1.979 176.432 174.600 -0.244 0.000 1.030 115 S CA 1.171 59.267 58.200 -0.174 0.000 0.999 115 S CB -0.477 62.893 63.200 0.284 0.000 0.844 115 S HN 0.529 nan 8.310 nan 0.000 0.459 116 A N 1.542 124.316 122.820 -0.077 0.000 1.898 116 A HA -0.130 4.191 4.320 0.002 0.000 0.216 116 A C 1.970 179.462 177.584 -0.153 0.000 1.181 116 A CA 1.420 53.320 52.037 -0.227 0.000 0.620 116 A CB -0.562 18.229 19.000 -0.349 0.000 0.819 116 A HN 0.550 nan 8.150 nan 0.000 0.442 117 E N -0.053 120.045 120.200 -0.171 0.000 2.058 117 E HA -0.190 4.161 4.350 0.002 0.000 0.194 117 E C 1.883 178.360 176.600 -0.205 0.000 0.997 117 E CA 1.409 57.700 56.400 -0.182 0.000 0.801 117 E CB -0.329 29.288 29.700 -0.138 0.000 0.746 117 E HN 0.635 nan 8.360 nan 0.000 0.450 118 L N 0.300 121.333 121.223 -0.315 0.000 2.156 118 L HA -0.070 4.272 4.340 0.002 0.000 0.208 118 L C 2.547 179.286 176.870 -0.217 0.000 1.095 118 L CA 0.556 55.179 54.840 -0.363 0.000 0.770 118 L CB -0.426 41.216 42.059 -0.693 0.000 0.914 118 L HN 0.140 nan 8.230 nan 0.000 0.439 119 A N 0.685 123.414 122.820 -0.151 0.000 1.877 119 A HA -0.267 4.054 4.320 0.002 0.000 0.216 119 A C 2.325 180.108 177.584 0.331 0.000 1.186 119 A CA 2.112 54.338 52.037 0.315 0.000 0.620 119 A CB -0.400 19.008 19.000 0.680 0.000 0.822 119 A HN 0.236 nan 8.150 nan 0.000 0.443 120 K N 0.229 120.703 120.400 0.125 0.000 2.026 120 K HA -0.006 4.315 4.320 0.002 0.000 0.208 120 K C 1.876 178.437 176.600 -0.065 0.000 1.048 120 K CA 1.756 57.939 56.287 -0.173 0.000 0.929 120 K CB -0.605 31.469 32.500 -0.711 0.000 0.713 120 K HN 0.321 nan 8.250 nan 0.000 0.439 121 A N -0.375 122.405 122.820 -0.066 0.000 2.172 121 A HA 0.050 4.372 4.320 0.002 0.000 0.216 121 A C 1.901 179.502 177.584 0.028 0.000 1.154 121 A CA 1.369 53.386 52.037 -0.034 0.000 0.701 121 A CB -0.679 18.291 19.000 -0.050 0.000 0.789 121 A HN 0.459 nan 8.150 nan 0.000 0.465 122 G N -1.985 106.870 108.800 0.092 0.000 3.337 122 G HA2 0.398 4.360 3.960 0.002 0.000 0.246 122 G HA3 0.398 4.360 3.960 0.002 0.000 0.246 122 G C 1.004 175.992 174.900 0.147 0.000 1.131 122 G CA 0.386 45.564 45.100 0.130 0.000 0.773 122 G HN 1.482 nan 8.290 nan 0.000 0.544 123 G N -0.859 108.025 108.800 0.140 0.000 2.147 123 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 123 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 123 G C 0.599 175.645 174.900 0.243 0.000 1.005 123 G CA 0.130 45.320 45.100 0.149 0.000 0.713 123 G HN 0.902 nan 8.290 nan 0.000 0.515 124 C N 0.429 119.950 119.300 0.368 0.000 2.648 124 C HA 0.547 5.009 4.460 0.002 0.000 0.419 124 C C 1.911 177.186 174.990 0.475 0.000 1.352 124 C CA 0.751 60.058 59.018 0.482 0.000 1.816 124 C CB 0.342 28.500 27.740 0.696 0.000 2.598 124 C HN 0.446 nan 8.230 nan 0.000 0.598 125 K N 2.336 122.957 120.400 0.368 0.000 2.276 125 K HA 0.104 4.425 4.320 0.002 0.000 0.198 125 K C 0.637 177.446 176.600 0.348 0.000 1.052 125 K CA 0.650 57.130 56.287 0.322 0.000 0.984 125 K CB -0.122 32.518 32.500 0.233 0.000 0.836 125 K HN 0.873 nan 8.250 nan 0.000 0.490 126 H N -0.942 118.214 119.070 0.144 0.000 2.970 126 H HA 0.424 4.981 4.556 0.003 0.000 0.315 126 H C -1.805 173.416 175.328 -0.178 0.000 0.992 126 H CA -0.975 55.079 56.048 0.010 0.000 1.363 126 H CB 0.483 30.256 29.762 0.018 0.000 1.532 126 H HN 0.158 nan 8.280 nan 0.000 0.514 127 F N 4.773 124.493 119.950 -0.383 0.000 2.443 127 F HA 0.385 4.914 4.527 0.004 0.000 0.335 127 F C -0.785 174.705 175.800 -0.517 0.000 1.104 127 F CA -0.564 56.997 58.000 -0.732 0.000 1.013 127 F CB 1.116 39.225 39.000 -1.484 0.000 1.136 127 F HN 0.505 nan 8.300 nan 0.000 0.470 128 N N 6.352 124.419 118.700 -1.055 0.000 2.442 128 N HA 0.322 5.063 4.740 0.002 0.000 0.274 128 N C -1.897 173.308 175.510 -0.508 0.000 1.002 128 N CA -0.515 52.168 53.050 -0.612 0.000 0.910 128 N CB 2.387 40.349 38.487 -0.875 0.000 1.244 128 N HN 0.483 nan 8.380 nan 0.000 0.492 129 L N 3.312 124.489 121.223 -0.077 0.000 2.305 129 L HA 0.425 4.766 4.340 0.002 0.000 0.284 129 L C -0.890 176.091 176.870 0.185 0.000 1.013 129 L CA -0.764 54.099 54.840 0.039 0.000 0.819 129 L CB 1.167 43.335 42.059 0.181 0.000 1.227 129 L HN 0.404 nan 8.230 nan 0.000 0.417 130 L N 4.775 126.067 121.223 0.116 0.000 2.363 130 L HA 0.408 4.750 4.340 0.002 0.000 0.286 130 L C 0.403 177.342 176.870 0.115 0.000 1.106 130 L CA 0.868 55.785 54.840 0.128 0.000 0.859 130 L CB 0.283 42.368 42.059 0.042 0.000 1.223 130 L HN 0.821 nan 8.230 nan 0.000 0.446 131 S N 2.830 118.610 115.700 0.133 0.000 2.397 131 S HA 0.712 5.184 4.470 0.002 0.000 0.261 131 S C -0.249 174.414 174.600 0.105 0.000 1.151 131 S CA -0.365 57.889 58.200 0.091 0.000 1.022 131 S CB 0.961 64.207 63.200 0.076 0.000 1.187 131 S HN 0.671 nan 8.310 nan 0.000 0.473 132 S N -0.294 115.462 115.700 0.094 0.000 2.543 132 S HA 0.393 4.864 4.470 0.002 0.000 0.273 132 S C -1.182 173.475 174.600 0.095 0.000 1.152 132 S CA -0.649 57.627 58.200 0.127 0.000 0.910 132 S CB 1.267 64.607 63.200 0.234 0.000 1.105 132 S HN 0.680 nan 8.310 nan 0.000 0.465 133 R N 1.469 122.012 120.500 0.071 0.000 2.523 133 R HA 0.292 4.633 4.340 0.002 0.000 0.281 133 R C 1.245 177.579 176.300 0.057 0.000 0.969 133 R CA 2.062 58.188 56.100 0.043 0.000 1.093 133 R CB -0.288 30.017 30.300 0.008 0.000 0.917 133 R HN 1.150 nan 8.270 nan 0.000 0.408 134 G N 1.890 110.716 108.800 0.043 0.000 2.176 134 G HA2 -0.295 3.666 3.960 0.002 0.000 0.232 134 G HA3 -0.295 3.666 3.960 0.002 0.000 0.232 134 G C 0.149 175.084 174.900 0.059 0.000 0.986 134 G CA -0.004 45.122 45.100 0.043 0.000 0.643 134 G HN 0.983 nan 8.290 nan 0.000 0.522 135 A N 0.192 123.046 122.820 0.056 0.000 2.565 135 A HA 0.453 4.775 4.320 0.002 0.000 0.237 135 A C 0.381 177.994 177.584 0.048 0.000 1.053 135 A CA 1.633 53.697 52.037 0.045 0.000 0.755 135 A CB 0.238 19.254 19.000 0.028 0.000 0.980 135 A HN 1.468 nan 8.150 nan 0.000 0.506 136 D N 0.949 121.382 120.400 0.055 0.000 2.301 136 D HA 0.093 4.735 4.640 0.002 0.000 0.203 136 D C 0.655 176.991 176.300 0.061 0.000 1.300 136 D CA -0.262 53.773 54.000 0.058 0.000 0.899 136 D CB 0.443 41.288 40.800 0.073 0.000 1.597 136 D HN 0.522 nan 8.370 nan 0.000 0.538 137 K N 0.838 121.265 120.400 0.045 0.000 2.209 137 K HA -0.034 4.288 4.320 0.002 0.000 0.204 137 K C 0.784 177.412 176.600 0.046 0.000 1.048 137 K CA 0.957 57.269 56.287 0.040 0.000 0.940 137 K CB -0.039 32.478 32.500 0.028 0.000 0.729 137 K HN 0.102 nan 8.250 nan 0.000 0.451 138 S N 0.906 116.636 115.700 0.050 0.000 2.634 138 S HA 0.057 4.528 4.470 0.002 0.000 0.221 138 S C 0.194 174.834 174.600 0.066 0.000 0.952 138 S CA -0.417 57.813 58.200 0.049 0.000 0.930 138 S CB 0.224 63.449 63.200 0.042 0.000 0.780 138 S HN 0.348 nan 8.310 nan 0.000 0.498 139 S N 1.848 117.603 115.700 0.093 0.000 2.576 139 S HA 0.150 4.622 4.470 0.002 0.000 0.276 139 S C 1.342 176.002 174.600 0.100 0.000 1.339 139 S CA -0.249 58.036 58.200 0.141 0.000 1.039 139 S CB 0.686 64.012 63.200 0.209 0.000 0.902 139 S HN 0.478 nan 8.310 nan 0.000 0.516 140 S N 3.279 119.019 115.700 0.067 0.000 2.593 140 S HA 0.224 4.695 4.470 0.002 0.000 0.217 140 S C 0.003 174.465 174.600 -0.231 0.000 0.966 140 S CA -0.251 57.895 58.200 -0.089 0.000 0.914 140 S CB -0.361 62.738 63.200 -0.169 0.000 0.776 140 S HN 0.525 nan 8.310 nan 0.000 0.523 141 F N 2.121 122.104 119.950 0.054 0.000 2.421 141 F HA 0.441 4.970 4.527 0.003 0.000 0.358 141 F C 1.059 176.913 175.800 0.089 0.000 1.115 141 F CA -1.239 56.800 58.000 0.065 0.000 1.160 141 F CB 0.978 40.026 39.000 0.080 0.000 1.123 141 F HN 0.024 nan 8.300 nan 0.000 0.508 142 L N 4.644 125.979 121.223 0.187 0.000 2.043 142 L HA -0.277 4.065 4.340 0.002 0.000 0.212 142 L C 2.144 179.183 176.870 0.281 0.000 1.075 142 L CA 1.964 56.919 54.840 0.192 0.000 0.752 142 L CB -0.978 41.171 42.059 0.150 0.000 0.891 142 L HN 0.674 nan 8.230 nan 0.000 0.432 143 Y N -0.256 120.090 120.300 0.077 0.000 2.053 143 Y HA -0.304 4.247 4.550 0.002 0.000 0.277 143 Y C 2.297 178.323 175.900 0.211 0.000 1.159 143 Y CA 2.422 60.551 58.100 0.048 0.000 1.125 143 Y CB -0.383 38.003 38.460 -0.124 0.000 0.969 143 Y HN 0.191 nan 8.280 nan 0.000 0.492 144 L N 0.000 121.376 121.223 0.254 0.000 2.141 144 L HA -0.208 4.134 4.340 0.002 0.000 0.209 144 L C 2.645 179.575 176.870 0.101 0.000 1.094 144 L CA 1.321 56.251 54.840 0.150 0.000 0.763 144 L CB -0.678 41.503 42.059 0.202 0.000 0.908 144 L HN 0.366 nan 8.230 nan 0.000 0.437 145 Q N 0.472 120.356 119.800 0.141 0.000 2.020 145 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 145 Q C 2.301 178.338 176.000 0.060 0.000 0.982 145 Q CA 2.021 57.885 55.803 0.102 0.000 0.838 145 Q CB -0.079 28.728 28.738 0.115 0.000 0.899 145 Q HN 0.364 nan 8.270 nan 0.000 0.423 146 V N 1.785 121.744 119.914 0.075 0.000 2.407 146 V HA -0.252 3.870 4.120 0.002 0.000 0.248 146 V C 2.485 178.546 176.094 -0.056 0.000 1.055 146 V CA 1.741 64.038 62.300 -0.005 0.000 1.049 146 V CB -0.465 31.334 31.823 -0.040 0.000 0.662 146 V HN 0.252 nan 8.190 nan 0.000 0.455 147 K N 0.563 120.917 120.400 -0.076 0.000 2.026 147 K HA -0.086 4.235 4.320 0.002 0.000 0.208 147 K C 2.284 178.873 176.600 -0.018 0.000 1.048 147 K CA 1.586 57.827 56.287 -0.077 0.000 0.929 147 K CB -1.195 31.233 32.500 -0.119 0.000 0.713 147 K HN 0.517 nan 8.250 nan 0.000 0.439 148 G N 1.525 110.327 108.800 0.003 0.000 2.446 148 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 148 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 148 G C 1.569 176.478 174.900 0.015 0.000 1.168 148 G CA 1.124 46.236 45.100 0.019 0.000 0.771 148 G HN 0.512 nan 8.290 nan 0.000 0.551 149 E N -0.172 120.033 120.200 0.009 0.000 2.077 149 E HA -0.098 4.253 4.350 0.002 0.000 0.193 149 E C 2.593 179.193 176.600 0.001 0.000 0.989 149 E CA 1.104 57.506 56.400 0.004 0.000 0.800 149 E CB -0.115 29.583 29.700 -0.002 0.000 0.746 149 E HN 0.242 nan 8.360 nan 0.000 0.452 150 V N 1.354 121.264 119.914 -0.007 0.000 2.358 150 V HA -0.234 3.888 4.120 0.002 0.000 0.246 150 V C 2.145 178.261 176.094 0.036 0.000 1.047 150 V CA 2.111 64.414 62.300 0.006 0.000 1.035 150 V CB -0.503 31.317 31.823 -0.007 0.000 0.658 150 V HN 0.312 nan 8.190 nan 0.000 0.452 151 E N 0.258 120.481 120.200 0.038 0.000 2.038 151 E HA -0.265 4.086 4.350 0.002 0.000 0.195 151 E C 2.348 178.977 176.600 0.049 0.000 1.000 151 E CA 1.504 57.936 56.400 0.054 0.000 0.803 151 E CB -0.369 29.356 29.700 0.041 0.000 0.750 151 E HN 0.599 nan 8.360 nan 0.000 0.448 152 A N 1.384 124.224 122.820 0.033 0.000 1.883 152 A HA -0.247 4.075 4.320 0.002 0.000 0.217 152 A C 2.044 179.642 177.584 0.024 0.000 1.186 152 A CA 1.838 53.890 52.037 0.026 0.000 0.624 152 A CB -0.345 18.666 19.000 0.018 0.000 0.822 152 A HN -0.001 nan 8.150 nan 0.000 0.444 153 K N -0.591 119.820 120.400 0.018 0.000 2.097 153 K HA -0.012 4.309 4.320 0.002 0.000 0.206 153 K C 1.763 178.372 176.600 0.014 0.000 1.049 153 K CA 1.254 57.545 56.287 0.007 0.000 0.933 153 K CB -0.421 32.078 32.500 -0.002 0.000 0.717 153 K HN 0.289 nan 8.250 nan 0.000 0.442 154 V N 0.741 120.682 119.914 0.046 0.000 2.379 154 V HA -0.185 3.936 4.120 0.002 0.000 0.245 154 V C 2.197 178.368 176.094 0.127 0.000 1.044 154 V CA 1.668 64.019 62.300 0.085 0.000 1.036 154 V CB -0.307 31.591 31.823 0.124 0.000 0.664 154 V HN 0.407 nan 8.190 nan 0.000 0.453 155 E N 0.372 120.633 120.200 0.102 0.000 2.130 155 E HA -0.286 4.065 4.350 0.002 0.000 0.196 155 E C 2.062 178.692 176.600 0.050 0.000 0.998 155 E CA 1.631 58.086 56.400 0.091 0.000 0.806 155 E CB -0.046 29.691 29.700 0.061 0.000 0.738 155 E HN 0.716 nan 8.360 nan 0.000 0.459 156 E N 0.044 120.254 120.200 0.017 0.000 2.338 156 E HA -0.129 4.222 4.350 0.002 0.000 0.197 156 E C 2.021 178.585 176.600 -0.060 0.000 1.007 156 E CA 0.415 56.805 56.400 -0.017 0.000 0.849 156 E CB 0.026 29.712 29.700 -0.023 0.000 0.774 156 E HN 0.360 nan 8.360 nan 0.000 0.506 157 L N 0.362 121.530 121.223 -0.092 0.000 2.376 157 L HA -0.083 4.259 4.340 0.002 0.000 0.219 157 L C 0.588 177.286 176.870 -0.286 0.000 1.133 157 L CA 0.273 54.963 54.840 -0.250 0.000 0.816 157 L CB -0.165 41.637 42.059 -0.428 0.000 0.933 157 L HN -0.155 nan 8.230 nan 0.000 0.449 158 K N -0.349 119.986 120.400 -0.109 0.000 3.244 158 K HA -0.193 4.129 4.320 0.002 0.000 0.270 158 K C -0.048 176.522 176.600 -0.050 0.000 1.016 158 K CA 0.359 56.621 56.287 -0.042 0.000 0.754 158 K CB -3.119 29.347 32.500 -0.057 0.000 1.326 158 K HN 0.207 nan 8.250 nan 0.000 0.465 159 F N 0.972 120.933 119.950 0.020 0.000 2.545 159 F HA 0.090 4.619 4.527 0.004 0.000 0.348 159 F C 2.109 177.944 175.800 0.058 0.000 1.163 159 F CA 0.083 58.117 58.000 0.057 0.000 1.331 159 F CB 0.446 39.513 39.000 0.111 0.000 1.138 159 F HN 0.141 nan 8.300 nan 0.000 0.602 160 D N 0.318 120.875 120.400 0.262 0.000 2.158 160 D HA -0.163 4.478 4.640 0.002 0.000 0.197 160 D C 0.811 177.184 176.300 0.121 0.000 0.995 160 D CA 1.556 55.646 54.000 0.150 0.000 0.846 160 D CB 0.040 40.916 40.800 0.127 0.000 0.941 160 D HN 0.334 nan 8.370 nan 0.000 0.456 161 R N -0.214 120.379 120.500 0.155 0.000 2.533 161 R HA 0.419 4.761 4.340 0.002 0.000 0.288 161 R C -1.946 174.461 176.300 0.177 0.000 1.039 161 R CA -0.715 55.419 56.100 0.056 0.000 0.909 161 R CB 1.191 31.374 30.300 -0.195 0.000 1.195 161 R HN -0.023 nan 8.270 nan 0.000 0.438 162 L N 2.583 123.892 121.223 0.143 0.000 2.362 162 L HA 0.564 4.905 4.340 0.002 0.000 0.275 162 L C -1.441 175.478 176.870 0.083 0.000 0.998 162 L CA 0.028 54.960 54.840 0.153 0.000 0.820 162 L CB 2.397 44.563 42.059 0.178 0.000 1.270 162 L HN 0.543 nan 8.230 nan 0.000 0.415 163 S N 4.114 119.859 115.700 0.074 0.000 2.530 163 S HA 0.669 5.140 4.470 0.002 0.000 0.322 163 S C -0.754 173.727 174.600 -0.198 0.000 1.085 163 S CA -0.572 57.571 58.200 -0.095 0.000 1.096 163 S CB 1.464 64.684 63.200 0.034 0.000 0.988 163 S HN 0.423 nan 8.310 nan 0.000 0.466 164 V N 4.364 124.104 119.914 -0.290 0.000 2.394 164 V HA 0.510 4.632 4.120 0.002 0.000 0.282 164 V C -0.981 174.886 176.094 -0.378 0.000 1.031 164 V CA -0.553 61.642 62.300 -0.175 0.000 0.881 164 V CB 0.539 32.331 31.823 -0.053 0.000 0.982 164 V HN 0.761 nan 8.190 nan 0.000 0.451 165 F N 4.055 124.015 119.950 0.017 0.000 2.426 165 F HA 0.597 5.127 4.527 0.005 0.000 0.348 165 F C 0.805 176.615 175.800 0.017 0.000 1.124 165 F CA -0.684 57.326 58.000 0.017 0.000 1.008 165 F CB 1.499 40.507 39.000 0.014 0.000 1.139 165 F HN 0.273 nan 8.300 nan 0.000 0.452 166 R N 3.669 124.257 120.500 0.146 0.000 3.057 166 R HA 0.266 4.607 4.340 0.002 0.000 0.291 166 R C -2.684 173.661 176.300 0.076 0.000 1.394 166 R CA -1.722 54.434 56.100 0.093 0.000 1.630 166 R CB 0.433 30.762 30.300 0.050 0.000 1.268 166 R HN 0.278 nan 8.270 nan 0.000 0.621 167 P HA 0.033 nan 4.420 nan 0.000 0.272 167 P C 0.283 177.575 177.300 -0.013 0.000 1.223 167 P CA 0.127 63.243 63.100 0.027 0.000 0.784 167 P CB 1.157 32.870 31.700 0.020 0.000 0.923 168 G N 1.021 109.773 108.800 -0.080 0.000 2.735 168 G HA2 0.221 4.182 3.960 0.002 0.000 0.192 168 G HA3 0.221 4.182 3.960 0.002 0.000 0.192 168 G C -0.367 174.412 174.900 -0.200 0.000 1.547 168 G CA -0.502 44.507 45.100 -0.153 0.000 1.080 168 G HN 0.389 nan 8.290 nan 0.000 0.569 169 V N 0.930 120.622 119.914 -0.370 0.000 2.540 169 V HA 0.076 4.198 4.120 0.002 0.000 0.297 169 V C 0.401 176.362 176.094 -0.222 0.000 1.024 169 V CA 0.309 62.406 62.300 -0.339 0.000 1.105 169 V CB 0.529 32.021 31.823 -0.552 0.000 0.938 169 V HN 0.305 nan 8.190 nan 0.000 0.482 170 L N 6.838 127.981 121.223 -0.133 0.000 2.278 170 L HA 0.407 4.749 4.340 0.002 0.000 0.287 170 L C -0.242 176.585 176.870 -0.072 0.000 1.072 170 L CA -0.105 54.684 54.840 -0.086 0.000 0.819 170 L CB 0.660 42.688 42.059 -0.053 0.000 1.176 170 L HN 0.479 nan 8.230 nan 0.000 0.435 171 L N 3.363 124.548 121.223 -0.063 0.000 2.295 171 L HA 0.449 4.790 4.340 0.002 0.000 0.285 171 L C -0.133 176.720 176.870 -0.028 0.000 1.035 171 L CA -0.402 54.414 54.840 -0.039 0.000 0.806 171 L CB 1.679 43.720 42.059 -0.030 0.000 1.214 171 L HN 0.657 nan 8.230 nan 0.000 0.426 194 S N 0.625 116.354 115.700 0.048 0.000 2.576 194 S HA 0.109 4.580 4.470 0.002 0.000 0.276 194 S C 1.244 175.910 174.600 0.109 0.000 1.339 194 S CA -0.450 57.803 58.200 0.088 0.000 1.039 194 S CB 0.792 64.037 63.200 0.075 0.000 0.902 194 S HN 0.709 nan 8.310 nan 0.000 0.516 195 W N 3.285 124.592 121.300 0.013 0.000 2.317 195 W HA -0.211 4.451 4.660 0.003 0.000 0.318 195 W C 2.258 178.810 176.519 0.055 0.000 1.227 195 W CA 2.438 59.793 57.345 0.017 0.000 1.269 195 W CB -0.936 28.508 29.460 -0.028 0.000 1.155 195 W HN 0.875 nan 8.180 nan 0.000 0.484 196 A N 0.452 123.147 122.820 -0.208 0.000 1.940 196 A HA -0.259 4.062 4.320 0.002 0.000 0.219 196 A C 2.125 179.519 177.584 -0.317 0.000 1.176 196 A CA 2.905 54.634 52.037 -0.514 0.000 0.631 196 A CB -1.622 17.333 19.000 -0.074 0.000 0.814 196 A HN 0.521 nan 8.150 nan 0.000 0.446 197 S N -0.901 114.706 115.700 -0.155 0.000 2.419 197 S HA 0.013 4.484 4.470 0.002 0.000 0.235 197 S C 1.742 176.271 174.600 -0.120 0.000 1.019 197 S CA 1.441 59.584 58.200 -0.095 0.000 0.982 197 S CB -0.681 62.496 63.200 -0.040 0.000 0.789 197 S HN 0.707 nan 8.310 nan 0.000 0.490 198 G N -0.992 107.704 108.800 -0.173 0.000 2.762 198 G HA2 0.130 4.091 3.960 0.002 0.000 0.209 198 G HA3 0.130 4.091 3.960 0.002 0.000 0.209 198 G C 1.072 175.867 174.900 -0.176 0.000 1.134 198 G CA 0.222 45.240 45.100 -0.137 0.000 0.781 198 G HN 0.489 nan 8.290 nan 0.000 0.528 199 Y N 1.623 121.632 120.300 -0.485 0.000 2.176 199 Y HA 0.477 5.029 4.550 0.002 0.000 0.291 199 Y C 1.066 176.807 175.900 -0.264 0.000 1.122 199 Y CA 0.709 58.519 58.100 -0.484 0.000 1.128 199 Y CB 0.018 37.870 38.460 -1.012 0.000 1.005 199 Y HN 0.258 nan 8.280 nan 0.000 0.509 200 A N -0.486 122.083 122.820 -0.418 0.000 2.594 200 A HA 0.681 5.002 4.320 0.002 0.000 0.291 200 A C -1.934 175.535 177.584 -0.190 0.000 1.105 200 A CA -0.179 51.626 52.037 -0.387 0.000 0.694 200 A CB 1.489 20.274 19.000 -0.358 0.000 1.291 200 A HN 0.254 nan 8.150 nan 0.000 0.410 201 V N 1.098 120.924 119.914 -0.146 0.000 2.891 201 V HA 0.644 4.766 4.120 0.002 0.000 0.304 201 V C -2.957 173.096 176.094 -0.068 0.000 1.171 201 V CA -2.018 60.231 62.300 -0.085 0.000 0.943 201 V CB 2.605 34.389 31.823 -0.065 0.000 1.037 201 V HN 0.736 nan 8.190 nan 0.000 0.427 202 P HA 0.150 nan 4.420 nan 0.000 0.268 202 P C 0.999 178.270 177.300 -0.049 0.000 1.204 202 P CA 0.213 63.288 63.100 -0.042 0.000 0.768 202 P CB 0.996 32.677 31.700 -0.031 0.000 0.842 203 V N 3.854 123.739 119.914 -0.049 0.000 2.278 203 V HA -0.245 3.877 4.120 0.002 0.000 0.251 203 V C 2.270 178.324 176.094 -0.068 0.000 1.062 203 V CA 2.242 64.507 62.300 -0.057 0.000 1.038 203 V CB -0.919 30.876 31.823 -0.048 0.000 0.646 203 V HN 0.461 nan 8.190 nan 0.000 0.447 204 V N -0.323 119.557 119.914 -0.057 0.000 2.490 204 V HA -0.268 3.853 4.120 0.002 0.000 0.250 204 V C 2.417 178.470 176.094 -0.068 0.000 1.061 204 V CA 2.854 65.117 62.300 -0.062 0.000 1.064 204 V CB -0.381 31.414 31.823 -0.046 0.000 0.670 204 V HN 0.720 nan 8.190 nan 0.000 0.461 205 T N -0.438 114.082 114.554 -0.056 0.000 2.857 205 T HA -0.105 4.246 4.350 0.002 0.000 0.266 205 T C 1.841 176.506 174.700 -0.057 0.000 1.048 205 T CA 1.555 63.625 62.100 -0.049 0.000 1.139 205 T CB -0.053 68.793 68.868 -0.036 0.000 0.874 205 T HN 0.389 nan 8.240 nan 0.000 0.455 206 V N 1.248 121.118 119.914 -0.073 0.000 2.358 206 V HA -0.128 3.993 4.120 0.002 0.000 0.246 206 V C 2.647 178.630 176.094 -0.186 0.000 1.047 206 V CA 1.224 63.462 62.300 -0.104 0.000 1.035 206 V CB -0.679 31.080 31.823 -0.106 0.000 0.658 206 V HN 0.304 nan 8.190 nan 0.000 0.452 207 V N -0.101 119.707 119.914 -0.177 0.000 2.295 207 V HA -0.264 3.857 4.120 0.002 0.000 0.246 207 V C 2.608 178.592 176.094 -0.183 0.000 1.049 207 V CA 2.093 64.262 62.300 -0.219 0.000 1.024 207 V CB -0.780 30.932 31.823 -0.186 0.000 0.648 207 V HN 0.463 nan 8.190 nan 0.000 0.447 208 R N 0.013 120.440 120.500 -0.122 0.000 2.073 208 R HA -0.149 4.193 4.340 0.002 0.000 0.234 208 R C 2.486 178.752 176.300 -0.056 0.000 1.134 208 R CA 1.512 57.560 56.100 -0.086 0.000 0.952 208 R CB -0.700 29.561 30.300 -0.064 0.000 0.850 208 R HN 0.536 nan 8.270 nan 0.000 0.433 209 A N 1.216 124.015 122.820 -0.036 0.000 1.892 209 A HA -0.233 4.089 4.320 0.002 0.000 0.218 209 A C 2.218 179.854 177.584 0.087 0.000 1.188 209 A CA 1.733 53.802 52.037 0.053 0.000 0.631 209 A CB -0.511 18.555 19.000 0.110 0.000 0.822 209 A HN 0.223 nan 8.150 nan 0.000 0.447 210 M N -0.908 118.617 119.600 -0.125 0.000 2.086 210 M HA -0.099 4.382 4.480 0.002 0.000 0.261 210 M C 2.075 178.410 176.300 0.059 0.000 1.067 210 M CA 1.450 56.638 55.300 -0.188 0.000 1.116 210 M CB -0.424 31.887 32.600 -0.482 0.000 1.348 210 M HN 0.378 nan 8.290 nan 0.000 0.407 211 L N -0.549 120.647 121.223 -0.046 0.000 2.179 211 L HA -0.122 4.219 4.340 0.002 0.000 0.208 211 L C 1.980 178.819 176.870 -0.052 0.000 1.096 211 L CA 0.461 55.269 54.840 -0.054 0.000 0.779 211 L CB -0.725 41.259 42.059 -0.124 0.000 0.922 211 L HN 0.302 nan 8.230 nan 0.000 0.443 212 N N 0.491 119.184 118.700 -0.012 0.000 2.142 212 N HA -0.184 4.557 4.740 0.002 0.000 0.186 212 N C 1.656 177.197 175.510 0.052 0.000 1.023 212 N CA 1.239 54.294 53.050 0.008 0.000 0.852 212 N CB -0.444 38.058 38.487 0.024 0.000 0.998 212 N HN 0.247 nan 8.380 nan 0.000 0.424 213 N N 0.665 119.439 118.700 0.123 0.000 2.149 213 N HA -0.116 4.625 4.740 0.002 0.000 0.188 213 N C 1.618 177.210 175.510 0.136 0.000 1.019 213 N CA 0.551 53.701 53.050 0.167 0.000 0.857 213 N CB -0.256 38.413 38.487 0.305 0.000 0.997 213 N HN 0.140 nan 8.380 nan 0.000 0.426 214 L N 0.258 121.553 121.223 0.121 0.000 2.042 214 L HA -0.076 4.265 4.340 0.002 0.000 0.210 214 L C 1.920 178.692 176.870 -0.164 0.000 1.076 214 L CA 1.550 56.423 54.840 0.055 0.000 0.749 214 L CB -0.579 41.449 42.059 -0.052 0.000 0.893 214 L HN 0.267 nan 8.230 nan 0.000 0.432 215 V N -3.641 116.136 119.914 -0.227 0.000 3.623 215 V HA 0.229 4.351 4.120 0.002 0.000 0.271 215 V C 0.886 176.993 176.094 0.022 0.000 1.248 215 V CA 0.286 62.486 62.300 -0.167 0.000 1.156 215 V CB -0.920 30.797 31.823 -0.176 0.000 0.870 215 V HN 0.344 nan 8.190 nan 0.000 0.453 216 S N 1.413 117.136 115.700 0.038 0.000 2.608 216 S HA 0.624 5.095 4.470 0.002 0.000 0.291 216 S C -2.521 172.111 174.600 0.054 0.000 1.146 216 S CA -0.846 57.399 58.200 0.076 0.000 1.043 216 S CB 1.163 64.413 63.200 0.082 0.000 1.037 216 S HN 0.303 nan 8.310 nan 0.000 0.520 217 P HA 0.088 nan 4.420 nan 0.000 0.266 217 P C -0.359 176.918 177.300 -0.038 0.000 1.195 217 P CA -0.033 63.069 63.100 0.004 0.000 0.768 217 P CB 0.325 32.016 31.700 -0.015 0.000 0.838 218 S N 1.539 117.208 115.700 -0.051 0.000 2.560 218 S HA 0.069 4.541 4.470 0.002 0.000 0.284 218 S C 1.323 175.884 174.600 -0.065 0.000 1.327 218 S CA 0.140 58.297 58.200 -0.072 0.000 1.055 218 S CB -0.119 63.030 63.200 -0.085 0.000 0.868 218 S HN 0.506 nan 8.310 nan 0.000 0.506 219 S N 3.201 118.866 115.700 -0.058 0.000 2.631 219 S HA 0.490 4.961 4.470 0.002 0.000 0.217 219 S C 0.833 175.414 174.600 -0.031 0.000 0.958 219 S CA 0.270 58.443 58.200 -0.045 0.000 0.920 219 S CB -0.750 62.437 63.200 -0.022 0.000 0.776 219 S HN 1.540 nan 8.310 nan 0.000 0.517 220 G N 0.480 109.260 108.800 -0.034 0.000 2.361 220 G HA2 0.026 3.988 3.960 0.002 0.000 0.331 220 G HA3 0.026 3.988 3.960 0.002 0.000 0.331 220 G C -0.137 174.753 174.900 -0.016 0.000 1.324 220 G CA -0.134 44.954 45.100 -0.020 0.000 0.984 220 G HN 0.094 nan 8.290 nan 0.000 0.586 221 Q N -0.945 118.856 119.800 0.002 0.000 2.152 221 Q HA -0.009 4.333 4.340 0.002 0.000 0.206 221 Q C 1.412 177.433 176.000 0.036 0.000 0.985 221 Q CA 1.818 57.636 55.803 0.025 0.000 0.863 221 Q CB -0.034 28.725 28.738 0.035 0.000 0.904 221 Q HN 0.623 nan 8.270 nan 0.000 0.422 222 M N 0.833 120.445 119.600 0.020 0.000 2.311 222 M HA 0.298 4.780 4.480 0.002 0.000 0.325 222 M C -1.727 174.562 176.300 -0.019 0.000 1.061 222 M CA -0.304 55.005 55.300 0.015 0.000 0.957 222 M CB 1.863 34.477 32.600 0.023 0.000 1.646 222 M HN -0.089 nan 8.290 nan 0.000 0.434 223 E N 4.104 124.275 120.200 -0.048 0.000 2.210 223 E HA 0.496 4.847 4.350 0.002 0.000 0.266 223 E C -1.762 174.750 176.600 -0.146 0.000 0.883 223 E CA -0.925 55.421 56.400 -0.090 0.000 0.761 223 E CB 2.668 32.303 29.700 -0.109 0.000 1.156 223 E HN 0.514 nan 8.360 nan 0.000 0.412 224 L N 4.061 125.208 121.223 -0.126 0.000 2.343 224 L HA 0.419 4.761 4.340 0.002 0.000 0.278 224 L C -1.909 174.879 176.870 -0.137 0.000 0.996 224 L CA -0.646 54.114 54.840 -0.132 0.000 0.831 224 L CB 1.025 43.045 42.059 -0.064 0.000 1.232 224 L HN 0.458 nan 8.230 nan 0.000 0.413 225 L N 5.204 126.310 121.223 -0.194 0.000 2.319 225 L HA 0.537 4.879 4.340 0.002 0.000 0.281 225 L C 0.173 177.026 176.870 -0.028 0.000 1.005 225 L CA -0.266 54.507 54.840 -0.111 0.000 0.828 225 L CB 1.412 43.381 42.059 -0.149 0.000 1.227 225 L HN 0.501 nan 8.230 nan 0.000 0.415 226 E N 1.197 121.393 120.200 -0.006 0.000 2.342 226 E HA 0.096 4.447 4.350 0.002 0.000 0.257 226 E C 0.604 177.218 176.600 0.023 0.000 1.150 226 E CA -0.214 56.192 56.400 0.009 0.000 0.926 226 E CB 0.790 30.489 29.700 -0.002 0.000 1.074 226 E HN 0.471 nan 8.360 nan 0.000 0.449 227 N N 1.258 119.963 118.700 0.008 0.000 2.069 227 N HA -0.257 4.485 4.740 0.002 0.000 0.196 227 N C 1.601 177.111 175.510 0.000 0.000 1.024 227 N CA 2.073 55.120 53.050 -0.006 0.000 0.869 227 N CB 0.054 38.510 38.487 -0.053 0.000 1.035 227 N HN 0.376 nan 8.380 nan 0.000 0.434 228 K N -0.348 120.048 120.400 -0.006 0.000 2.032 228 K HA -0.122 4.199 4.320 0.002 0.000 0.209 228 K C 1.896 178.519 176.600 0.038 0.000 1.048 228 K CA 1.426 57.715 56.287 0.002 0.000 0.927 228 K CB -0.280 32.212 32.500 -0.012 0.000 0.712 228 K HN 0.259 nan 8.250 nan 0.000 0.441 229 A N 1.322 124.164 122.820 0.038 0.000 1.902 229 A HA -0.119 4.202 4.320 0.002 0.000 0.217 229 A C 2.095 179.751 177.584 0.120 0.000 1.181 229 A CA 1.497 53.575 52.037 0.069 0.000 0.623 229 A CB -0.593 18.430 19.000 0.038 0.000 0.818 229 A HN 0.365 nan 8.150 nan 0.000 0.443 230 I N -0.349 120.287 120.570 0.109 0.000 2.208 230 I HA -0.297 3.874 4.170 0.002 0.000 0.245 230 I C 2.391 178.558 176.117 0.082 0.000 1.097 230 I CA 1.244 62.620 61.300 0.127 0.000 1.363 230 I CB -0.425 37.656 38.000 0.135 0.000 1.051 230 I HN 0.296 nan 8.210 nan 0.000 0.413 231 L N -0.299 120.961 121.223 0.062 0.000 2.046 231 L HA -0.273 4.068 4.340 0.002 0.000 0.208 231 L C 2.787 179.691 176.870 0.057 0.000 1.077 231 L CA 1.481 56.345 54.840 0.040 0.000 0.747 231 L CB -0.920 41.153 42.059 0.023 0.000 0.896 231 L HN 0.391 nan 8.230 nan 0.000 0.432 232 H N -0.028 119.046 119.070 0.008 0.000 2.293 232 H HA -0.198 4.360 4.556 0.004 0.000 0.300 232 H C 2.185 177.526 175.328 0.022 0.000 1.082 232 H CA 2.021 58.075 56.048 0.010 0.000 1.308 232 H CB 0.141 29.907 29.762 0.007 0.000 1.375 232 H HN 0.175 nan 8.280 nan 0.000 0.495 233 L N 0.739 122.011 121.223 0.080 0.000 2.156 233 L HA 0.045 4.386 4.340 0.002 0.000 0.208 233 L C 2.479 179.344 176.870 -0.008 0.000 1.095 233 L CA 1.768 56.634 54.840 0.043 0.000 0.770 233 L CB -0.761 41.384 42.059 0.143 0.000 0.914 233 L HN 0.347 nan 8.230 nan 0.000 0.439 234 G N -1.179 107.620 108.800 -0.001 0.000 2.985 234 G HA2 -0.050 3.911 3.960 0.002 0.000 0.209 234 G HA3 -0.050 3.911 3.960 0.002 0.000 0.209 234 G C 0.669 175.540 174.900 -0.047 0.000 1.165 234 G CA -0.397 44.689 45.100 -0.022 0.000 0.776 234 G HN 0.248 nan 8.290 nan 0.000 0.541 235 K N 1.117 121.474 120.400 -0.072 0.000 2.550 235 K HA 0.031 4.352 4.320 0.002 0.000 0.280 235 K C -0.064 176.497 176.600 -0.066 0.000 0.987 235 K CA 0.037 56.279 56.287 -0.074 0.000 1.048 235 K CB 0.601 33.035 32.500 -0.110 0.000 0.879 235 K HN 0.161 nan 8.250 nan 0.000 0.491 236 D N 0.000 120.370 120.400 -0.050 0.000 6.856 236 D HA 0.000 4.641 4.640 0.002 0.000 0.175 236 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 236 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683