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 2fh5_1_B DATA FIRST_RESID 63 DATA SEQUENCE RAVLFVGLCD SGKTLLFVRL LTGQYRDTQT SITDSSAIYK VNNNRGNSLT DATA SEQUENCE LIDLPGHESL RFQLLDRFKS SARAVVFVVD SAAFQREVKD VAEFLYQVLI DATA SEQUENCE DSMALKNSPS LLIACNKQDI AMAKSAKLIQ QQLEKELNTL RVTRSXXXXX DATA SEQUENCE XXXXXXXPAQ LGKKGKEFEF SQLPLKVEFL ECSAKXXXXX XXSADIQDLE DATA SEQUENCE KWLAKIA 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 63 R HA 0.000 nan 4.340 nan 0.000 0.208 63 R C 0.000 176.334 176.300 0.056 0.000 0.893 63 R CA 0.000 56.125 56.100 0.042 0.000 0.921 63 R CB 0.000 30.320 30.300 0.033 0.000 0.687 64 A N 1.045 123.903 122.820 0.064 0.000 2.316 64 A HA 0.599 4.919 4.320 0.000 0.000 0.284 64 A C -0.427 177.199 177.584 0.070 0.000 1.115 64 A CA -0.342 51.739 52.037 0.072 0.000 0.812 64 A CB 0.818 19.861 19.000 0.071 0.000 1.064 64 A HN 0.238 nan 8.150 nan 0.000 0.489 65 V N 3.712 123.682 119.914 0.094 0.000 2.378 65 V HA 0.294 4.414 4.120 0.000 0.000 0.288 65 V C -0.277 175.866 176.094 0.082 0.000 1.016 65 V CA -0.242 62.102 62.300 0.075 0.000 0.840 65 V CB 1.058 32.948 31.823 0.112 0.000 0.994 65 V HN 0.726 nan 8.190 nan 0.000 0.431 66 L N 5.077 126.301 121.223 0.003 0.000 2.276 66 L HA 0.544 4.885 4.340 0.000 0.000 0.286 66 L C -0.801 176.012 176.870 -0.096 0.000 1.061 66 L CA -0.161 54.690 54.840 0.018 0.000 0.807 66 L CB 0.760 42.838 42.059 0.033 0.000 1.177 66 L HN 0.433 nan 8.230 nan 0.000 0.429 67 F N 3.307 123.218 119.950 -0.065 0.000 2.404 67 F HA 0.524 5.052 4.527 0.000 0.000 0.354 67 F C 0.327 176.053 175.800 -0.124 0.000 1.122 67 F CA -0.657 57.287 58.000 -0.093 0.000 1.080 67 F CB 1.674 40.618 39.000 -0.094 0.000 1.131 67 F HN 0.176 nan 8.300 nan 0.000 0.471 68 V N 0.543 120.410 119.914 -0.079 0.000 3.102 68 V HA 1.110 5.230 4.120 0.000 0.000 0.312 68 V C -0.312 175.528 176.094 -0.423 0.000 1.135 68 V CA -0.762 61.462 62.300 -0.128 0.000 1.022 68 V CB 1.478 33.249 31.823 -0.088 0.000 1.056 68 V HN 1.087 nan 8.190 nan 0.000 0.436 69 G N 0.542 109.199 108.800 -0.237 0.000 2.350 69 G HA2 0.354 4.314 3.960 0.000 0.000 0.304 69 G HA3 0.354 4.314 3.960 0.000 0.000 0.304 69 G C -1.294 173.595 174.900 -0.018 0.000 1.421 69 G CA -0.739 44.090 45.100 -0.452 0.000 0.934 69 G HN 1.053 nan 8.290 nan 0.000 0.632 70 L N -0.294 120.945 121.223 0.027 0.000 2.479 70 L HA 0.249 4.589 4.340 0.000 0.000 0.270 70 L C 1.311 178.162 176.870 -0.031 0.000 1.236 70 L CA -0.522 54.322 54.840 0.006 0.000 0.823 70 L CB 0.209 42.309 42.059 0.069 0.000 1.098 70 L HN 0.654 nan 8.230 nan 0.000 0.500 71 C N 1.353 120.626 119.300 -0.045 0.000 2.634 71 C HA -0.060 4.400 4.460 0.000 0.000 0.417 71 C C 1.062 176.053 174.990 0.000 0.000 1.334 71 C CA -0.008 58.998 59.018 -0.020 0.000 1.829 71 C CB -0.743 26.999 27.740 0.003 0.000 2.665 71 C HN 0.977 nan 8.230 nan 0.000 0.614 72 D N 0.602 121.002 120.400 0.001 0.000 3.079 72 D HA -0.180 4.460 4.640 0.000 0.000 0.214 72 D C 1.391 177.704 176.300 0.022 0.000 1.145 72 D CA 1.527 55.535 54.000 0.013 0.000 0.958 72 D CB -1.378 39.436 40.800 0.024 0.000 1.117 72 D HN 0.829 nan 8.370 nan 0.000 0.416 73 S N -0.704 115.003 115.700 0.013 0.000 2.461 73 S HA 0.245 4.715 4.470 0.000 0.000 0.228 73 S C 1.745 176.358 174.600 0.022 0.000 1.005 73 S CA 1.272 59.486 58.200 0.025 0.000 0.942 73 S CB 0.823 64.024 63.200 0.002 0.000 0.776 73 S HN 0.902 nan 8.310 nan 0.000 0.514 74 G N 1.077 109.883 108.800 0.009 0.000 2.145 74 G HA2 -0.175 3.785 3.960 0.000 0.000 0.145 74 G HA3 -0.175 3.785 3.960 0.000 0.000 0.145 74 G C 0.564 175.463 174.900 -0.002 0.000 1.017 74 G CA 0.106 45.213 45.100 0.011 0.000 0.682 74 G HN 0.441 nan 8.290 nan 0.000 0.504 75 K N -0.210 120.179 120.400 -0.019 0.000 2.032 75 K HA -0.064 4.256 4.320 0.000 0.000 0.209 75 K C 2.535 179.066 176.600 -0.116 0.000 1.048 75 K CA 1.942 58.210 56.287 -0.033 0.000 0.927 75 K CB -0.264 32.214 32.500 -0.038 0.000 0.712 75 K HN 0.311 nan 8.250 nan 0.000 0.441 76 T N 1.729 116.214 114.554 -0.114 0.000 2.821 76 T HA -0.095 4.255 4.350 0.000 0.000 0.267 76 T C 1.705 176.389 174.700 -0.027 0.000 1.046 76 T CA 0.801 62.835 62.100 -0.110 0.000 1.139 76 T CB -0.148 68.652 68.868 -0.113 0.000 0.871 76 T HN 0.041 nan 8.240 nan 0.000 0.454 77 L N 0.928 122.127 121.223 -0.041 0.000 2.056 77 L HA 0.117 4.457 4.340 0.000 0.000 0.207 77 L C 2.113 178.966 176.870 -0.030 0.000 1.078 77 L CA 1.440 56.256 54.840 -0.040 0.000 0.749 77 L CB -0.749 41.303 42.059 -0.012 0.000 0.901 77 L HN 0.245 nan 8.230 nan 0.000 0.433 78 L N -1.856 119.346 121.223 -0.034 0.000 2.017 78 L HA -0.254 4.086 4.340 0.000 0.000 0.208 78 L C 2.471 179.255 176.870 -0.143 0.000 1.073 78 L CA 1.552 56.359 54.840 -0.055 0.000 0.745 78 L CB -0.696 41.355 42.059 -0.014 0.000 0.894 78 L HN 0.299 nan 8.230 nan 0.000 0.432 79 F N 0.318 120.009 119.950 -0.431 0.000 2.091 79 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 79 F C 2.245 177.877 175.800 -0.281 0.000 1.103 79 F CA 1.819 59.512 58.000 -0.512 0.000 1.228 79 F CB -0.343 38.358 39.000 -0.497 0.000 0.984 79 F HN -0.245 nan 8.300 nan 0.000 0.477 80 V N 0.343 120.201 119.914 -0.094 0.000 2.307 80 V HA -0.283 3.837 4.120 0.000 0.000 0.245 80 V C 2.503 178.510 176.094 -0.146 0.000 1.045 80 V CA 2.239 64.446 62.300 -0.155 0.000 1.024 80 V CB -0.728 31.044 31.823 -0.085 0.000 0.651 80 V HN 0.223 nan 8.190 nan 0.000 0.449 81 R N -0.187 120.258 120.500 -0.092 0.000 2.105 81 R HA -0.118 4.222 4.340 0.000 0.000 0.239 81 R C 2.084 178.354 176.300 -0.050 0.000 1.135 81 R CA 1.601 57.673 56.100 -0.045 0.000 0.967 81 R CB -0.506 29.788 30.300 -0.010 0.000 0.861 81 R HN 0.477 nan 8.270 nan 0.000 0.442 82 L N -0.599 120.555 121.223 -0.114 0.000 2.156 82 L HA -0.083 4.257 4.340 0.000 0.000 0.208 82 L C 1.855 178.727 176.870 0.004 0.000 1.095 82 L CA 0.880 55.664 54.840 -0.094 0.000 0.770 82 L CB -0.135 41.729 42.059 -0.324 0.000 0.914 82 L HN 0.219 nan 8.230 nan 0.000 0.439 83 L N -1.297 119.839 121.223 -0.144 0.000 2.375 83 L HA -0.012 4.328 4.340 0.000 0.000 0.215 83 L C 2.087 178.912 176.870 -0.074 0.000 1.108 83 L CA 1.262 56.031 54.840 -0.119 0.000 0.830 83 L CB -0.188 41.663 42.059 -0.347 0.000 0.959 83 L HN 0.383 nan 8.230 nan 0.000 0.457 84 T N -6.276 108.237 114.554 -0.069 0.000 2.993 84 T HA 0.248 4.598 4.350 0.000 0.000 0.260 84 T C 1.404 176.095 174.700 -0.015 0.000 0.939 84 T CA 0.556 62.630 62.100 -0.043 0.000 0.886 84 T CB 0.969 69.804 68.868 -0.055 0.000 1.209 84 T HN 0.242 nan 8.240 nan 0.000 0.518 85 G N 1.349 110.146 108.800 -0.006 0.000 2.184 85 G HA2 -0.250 3.711 3.960 0.000 0.000 0.264 85 G HA3 -0.250 3.711 3.960 0.000 0.000 0.264 85 G C -0.126 174.788 174.900 0.023 0.000 0.975 85 G CA 0.609 45.718 45.100 0.015 0.000 0.642 85 G HN 0.757 nan 8.290 nan 0.000 0.536 86 Q N -1.567 118.242 119.800 0.015 0.000 2.385 86 Q HA 0.708 5.048 4.340 0.000 0.000 0.262 86 Q C -0.533 175.508 176.000 0.069 0.000 1.050 86 Q CA -1.130 54.700 55.803 0.046 0.000 0.903 86 Q CB 1.444 30.201 28.738 0.030 0.000 1.325 86 Q HN 0.361 nan 8.270 nan 0.000 0.485 87 Y N 0.213 120.508 120.300 -0.008 0.000 2.419 87 Y HA 0.561 5.112 4.550 0.000 0.000 0.328 87 Y C -0.967 174.931 175.900 -0.005 0.000 1.162 87 Y CA -0.481 57.616 58.100 -0.005 0.000 1.174 87 Y CB 1.112 39.570 38.460 -0.002 0.000 1.228 87 Y HN 0.392 nan 8.280 nan 0.000 0.473 88 R N 3.388 123.251 120.500 -1.062 0.000 2.594 88 R HA 0.175 4.516 4.340 0.000 0.000 0.265 88 R C -1.756 173.999 176.300 -0.909 0.000 1.070 88 R CA -0.901 54.784 56.100 -0.691 0.000 0.909 88 R CB 1.601 31.715 30.300 -0.310 0.000 1.243 88 R HN 0.823 nan 8.270 nan 0.000 0.455 89 D N 1.783 121.926 120.400 -0.429 0.000 2.372 89 D HA 0.219 4.859 4.640 0.000 0.000 0.243 89 D C 0.289 176.493 176.300 -0.160 0.000 1.121 89 D CA 0.848 54.730 54.000 -0.197 0.000 0.898 89 D CB 1.274 42.068 40.800 -0.010 0.000 1.202 89 D HN 0.526 nan 8.370 nan 0.000 0.428 90 T N -0.956 113.539 114.554 -0.099 0.000 2.883 90 T HA 0.563 4.913 4.350 0.000 0.000 0.296 90 T C -0.565 174.112 174.700 -0.039 0.000 1.117 90 T CA -1.012 61.042 62.100 -0.075 0.000 1.006 90 T CB 2.611 71.428 68.868 -0.085 0.000 1.191 90 T HN 0.142 nan 8.240 nan 0.000 0.508 91 Q N 0.262 120.038 119.800 -0.040 0.000 2.528 91 Q HA 0.465 4.805 4.340 0.000 0.000 0.289 91 Q C -0.613 175.364 176.000 -0.038 0.000 1.091 91 Q CA -0.805 54.979 55.803 -0.031 0.000 0.797 91 Q CB 1.828 30.548 28.738 -0.030 0.000 1.466 91 Q HN 0.863 nan 8.270 nan 0.000 0.436 92 T N 1.532 116.065 114.554 -0.034 0.000 2.866 92 T HA 0.075 4.425 4.350 0.000 0.000 0.293 92 T C 0.183 174.850 174.700 -0.055 0.000 1.005 92 T CA 0.507 62.584 62.100 -0.039 0.000 1.162 92 T CB 0.077 68.923 68.868 -0.036 0.000 0.968 92 T HN 0.326 nan 8.240 nan 0.000 0.530 93 S N 2.422 118.086 115.700 -0.060 0.000 2.548 93 S HA 0.254 4.724 4.470 0.000 0.000 0.277 93 S C 1.601 176.160 174.600 -0.067 0.000 1.315 93 S CA -0.769 57.388 58.200 -0.072 0.000 1.050 93 S CB 0.292 63.435 63.200 -0.095 0.000 0.918 93 S HN 0.755 nan 8.310 nan 0.000 0.497 94 I N -0.062 120.469 120.570 -0.064 0.000 4.139 94 I HA 0.260 4.430 4.170 0.000 0.000 0.335 94 I C 0.418 176.512 176.117 -0.038 0.000 1.327 94 I CA -0.244 61.020 61.300 -0.060 0.000 1.112 94 I CB 0.292 38.251 38.000 -0.068 0.000 1.058 94 I HN 0.591 nan 8.210 nan 0.000 0.396 95 T N -1.117 113.414 114.554 -0.038 0.000 2.812 95 T HA 0.345 4.695 4.350 0.000 0.000 0.294 95 T C -0.772 173.903 174.700 -0.042 0.000 1.159 95 T CA -0.798 61.293 62.100 -0.015 0.000 1.008 95 T CB 1.997 70.864 68.868 -0.001 0.000 1.289 95 T HN 0.255 nan 8.240 nan 0.000 0.514 96 D N 0.383 120.775 120.400 -0.014 0.000 2.329 96 D HA 0.463 5.103 4.640 0.000 0.000 0.246 96 D C -0.341 175.878 176.300 -0.135 0.000 1.111 96 D CA -0.463 53.482 54.000 -0.092 0.000 0.941 96 D CB 1.209 41.981 40.800 -0.047 0.000 1.169 96 D HN 0.782 nan 8.370 nan 0.000 0.441 97 S N -0.846 114.697 115.700 -0.261 0.000 2.549 97 S HA 0.655 5.125 4.470 0.000 0.000 0.280 97 S C -0.723 173.746 174.600 -0.218 0.000 1.109 97 S CA -0.900 57.173 58.200 -0.212 0.000 0.905 97 S CB 1.703 64.770 63.200 -0.222 0.000 1.081 97 S HN 0.770 nan 8.310 nan 0.000 0.477 98 S N 0.261 115.987 115.700 0.043 0.000 2.588 98 S HA 0.991 5.461 4.470 0.000 0.000 0.275 98 S C -0.729 174.023 174.600 0.254 0.000 1.130 98 S CA -0.589 57.708 58.200 0.161 0.000 0.855 98 S CB 1.357 64.562 63.200 0.007 0.000 1.116 98 S HN 2.190 nan 8.310 nan 0.000 0.472 99 A N 0.940 123.888 122.820 0.213 0.000 2.597 99 A HA 0.662 4.982 4.320 0.000 0.000 0.292 99 A C -1.369 176.249 177.584 0.057 0.000 1.057 99 A CA -0.876 51.206 52.037 0.076 0.000 0.674 99 A CB 0.542 19.516 19.000 -0.045 0.000 1.278 99 A HN 0.886 nan 8.150 nan 0.000 0.416 100 I N 1.366 121.959 120.570 0.039 0.000 2.441 100 I HA 0.253 4.423 4.170 0.000 0.000 0.287 100 I C -0.700 175.471 176.117 0.091 0.000 1.049 100 I CA -0.039 61.298 61.300 0.061 0.000 1.381 100 I CB 0.849 38.868 38.000 0.032 0.000 1.409 100 I HN 0.657 nan 8.210 nan 0.000 0.523 101 Y N 7.191 127.477 120.300 -0.024 0.000 2.328 101 Y HA 0.360 4.910 4.550 0.000 0.000 0.333 101 Y C -0.561 175.330 175.900 -0.014 0.000 0.958 101 Y CA -1.108 56.974 58.100 -0.030 0.000 1.167 101 Y CB 0.747 39.204 38.460 -0.005 0.000 1.151 101 Y HN 0.339 nan 8.280 nan 0.000 0.470 102 K N 6.103 126.236 120.400 -0.445 0.000 2.285 102 K HA 0.267 4.587 4.320 0.000 0.000 0.286 102 K C -0.409 175.794 176.600 -0.662 0.000 1.072 102 K CA -0.347 55.706 56.287 -0.390 0.000 0.913 102 K CB 1.278 33.630 32.500 -0.247 0.000 1.067 102 K HN 0.544 nan 8.250 nan 0.000 0.479 103 V N 3.157 122.819 119.914 -0.420 0.000 2.999 103 V HA -0.114 4.006 4.120 0.000 0.000 0.307 103 V C 1.521 177.496 176.094 -0.199 0.000 1.084 103 V CA 0.110 62.235 62.300 -0.292 0.000 1.155 103 V CB 0.322 32.103 31.823 -0.071 0.000 0.975 103 V HN 0.675 nan 8.190 nan 0.000 0.490 104 N N 1.780 120.418 118.700 -0.102 0.000 2.512 104 N HA -0.062 4.678 4.740 0.000 0.000 0.183 104 N C 0.481 175.970 175.510 -0.035 0.000 1.073 104 N CA 0.333 53.352 53.050 -0.052 0.000 0.911 104 N CB -0.412 38.083 38.487 0.012 0.000 0.964 104 N HN 0.899 nan 8.380 nan 0.000 0.447 105 N N -0.143 118.537 118.700 -0.033 0.000 2.381 105 N HA 0.089 4.829 4.740 0.000 0.000 0.254 105 N C 0.706 176.196 175.510 -0.033 0.000 1.264 105 N CA -0.351 52.684 53.050 -0.026 0.000 0.942 105 N CB 0.377 38.850 38.487 -0.023 0.000 1.190 105 N HN -0.130 nan 8.380 nan 0.000 0.495 106 N N 0.849 119.534 118.700 -0.026 0.000 2.036 106 N HA -0.246 4.494 4.740 0.000 0.000 0.199 106 N C 1.249 176.742 175.510 -0.030 0.000 1.036 106 N CA 1.667 54.702 53.050 -0.025 0.000 0.870 106 N CB -0.362 38.114 38.487 -0.019 0.000 1.055 106 N HN 0.583 nan 8.380 nan 0.000 0.436 107 R N 0.373 120.855 120.500 -0.029 0.000 2.193 107 R HA -0.025 4.315 4.340 0.000 0.000 0.229 107 R C 0.960 177.237 176.300 -0.039 0.000 1.110 107 R CA 0.599 56.681 56.100 -0.030 0.000 0.988 107 R CB -0.383 29.900 30.300 -0.027 0.000 0.871 107 R HN 0.379 nan 8.270 nan 0.000 0.458 108 G N 2.191 110.962 108.800 -0.049 0.000 2.371 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.299 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.299 108 G C -0.650 174.210 174.900 -0.067 0.000 1.014 108 G CA 0.275 45.333 45.100 -0.069 0.000 1.097 108 G HN 0.383 nan 8.290 nan 0.000 0.512 109 N N -0.052 118.616 118.700 -0.053 0.000 2.307 109 N HA 0.435 5.175 4.740 0.000 0.000 0.230 109 N C 0.615 176.100 175.510 -0.042 0.000 1.297 109 N CA 0.757 53.784 53.050 -0.038 0.000 0.884 109 N CB 0.547 39.018 38.487 -0.027 0.000 1.115 109 N HN 0.688 nan 8.380 nan 0.000 0.436 110 S N -0.116 115.573 115.700 -0.017 0.000 2.473 110 S HA 0.665 5.136 4.470 0.000 0.000 0.307 110 S C -0.759 173.868 174.600 0.045 0.000 1.094 110 S CA -0.953 57.247 58.200 -0.000 0.000 1.070 110 S CB 0.468 63.666 63.200 -0.003 0.000 1.019 110 S HN 0.377 nan 8.310 nan 0.000 0.480 111 L N 1.966 123.252 121.223 0.105 0.000 2.319 111 L HA 0.575 4.915 4.340 0.000 0.000 0.267 111 L C -0.107 176.849 176.870 0.144 0.000 1.011 111 L CA -0.782 54.136 54.840 0.131 0.000 0.818 111 L CB 2.433 44.605 42.059 0.188 0.000 1.316 111 L HN 0.667 nan 8.230 nan 0.000 0.432 112 T N 3.277 117.903 114.554 0.120 0.000 2.832 112 T HA 0.445 4.795 4.350 0.000 0.000 0.313 112 T C -0.024 174.766 174.700 0.150 0.000 1.035 112 T CA -0.431 61.739 62.100 0.117 0.000 0.950 112 T CB -0.017 68.900 68.868 0.082 0.000 0.984 112 T HN 0.227 nan 8.240 nan 0.000 0.486 113 L N 4.634 125.978 121.223 0.201 0.000 2.410 113 L HA 0.475 4.815 4.340 0.000 0.000 0.273 113 L C 0.060 177.106 176.870 0.293 0.000 1.152 113 L CA -0.228 54.798 54.840 0.309 0.000 0.855 113 L CB 0.365 42.588 42.059 0.274 0.000 1.129 113 L HN 0.494 nan 8.230 nan 0.000 0.463 114 I N 2.495 123.181 120.570 0.193 0.000 2.439 114 I HA 0.157 4.327 4.170 0.000 0.000 0.283 114 I C -0.662 175.380 176.117 -0.126 0.000 1.023 114 I CA -0.538 60.712 61.300 -0.084 0.000 1.100 114 I CB 2.041 39.863 38.000 -0.296 0.000 1.238 114 I HN 0.522 nan 8.210 nan 0.000 0.445 115 D N 8.101 128.219 120.400 -0.470 0.000 2.316 115 D HA 0.392 5.032 4.640 0.000 0.000 0.245 115 D C -0.855 175.261 176.300 -0.306 0.000 1.171 115 D CA 0.045 53.740 54.000 -0.510 0.000 0.856 115 D CB 0.825 40.942 40.800 -1.139 0.000 1.090 115 D HN 0.330 nan 8.370 nan 0.000 0.476 116 L N 5.324 126.463 121.223 -0.139 0.000 2.295 116 L HA 0.453 4.793 4.340 0.000 0.000 0.285 116 L C -1.973 174.855 176.870 -0.070 0.000 1.035 116 L CA -2.206 52.589 54.840 -0.075 0.000 0.806 116 L CB 1.636 43.703 42.059 0.014 0.000 1.214 116 L HN 0.299 nan 8.230 nan 0.000 0.426 117 P HA -0.014 nan 4.420 nan 0.000 0.264 117 P C 0.622 177.873 177.300 -0.081 0.000 1.183 117 P CA 0.153 63.215 63.100 -0.064 0.000 0.763 117 P CB 0.737 32.413 31.700 -0.040 0.000 0.807 118 G N 1.495 110.244 108.800 -0.085 0.000 2.880 118 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 118 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 118 G C 0.480 175.251 174.900 -0.215 0.000 1.157 118 G CA 0.191 45.197 45.100 -0.156 0.000 0.779 118 G HN 0.593 nan 8.290 nan 0.000 0.539 119 H N 1.637 120.597 119.070 -0.185 0.000 3.001 119 H HA -0.028 4.528 4.556 0.000 0.000 0.334 119 H C 1.632 176.820 175.328 -0.233 0.000 1.034 119 H CA 0.454 56.401 56.048 -0.169 0.000 1.420 119 H CB 1.015 30.711 29.762 -0.111 0.000 1.405 119 H HN 0.339 nan 8.280 nan 0.000 0.593 120 E N 2.715 122.501 120.200 -0.690 0.000 2.114 120 E HA -0.229 4.121 4.350 0.000 0.000 0.199 120 E C 1.799 178.262 176.600 -0.229 0.000 1.008 120 E CA 1.548 57.673 56.400 -0.458 0.000 0.810 120 E CB -0.488 28.984 29.700 -0.380 0.000 0.739 120 E HN 0.606 nan 8.360 nan 0.000 0.456 121 S N 0.025 115.676 115.700 -0.082 0.000 2.555 121 S HA 0.027 4.497 4.470 0.000 0.000 0.230 121 S C 1.817 176.451 174.600 0.058 0.000 0.978 121 S CA 0.502 58.749 58.200 0.079 0.000 0.934 121 S CB -0.198 63.124 63.200 0.204 0.000 0.766 121 S HN 0.301 nan 8.310 nan 0.000 0.533 122 L N -0.011 121.213 121.223 0.001 0.000 3.076 122 L HA 0.317 4.657 4.340 0.000 0.000 0.271 122 L C 2.421 179.233 176.870 -0.097 0.000 1.152 122 L CA 0.015 54.846 54.840 -0.014 0.000 0.996 122 L CB -0.063 42.003 42.059 0.012 0.000 1.453 122 L HN 0.237 nan 8.230 nan 0.000 0.571 123 R N 0.867 121.193 120.500 -0.290 0.000 2.083 123 R HA -0.155 4.185 4.340 0.000 0.000 0.237 123 R C 1.791 177.879 176.300 -0.354 0.000 1.137 123 R CA 1.969 57.788 56.100 -0.469 0.000 0.951 123 R CB -0.817 28.857 30.300 -1.043 0.000 0.851 123 R HN 0.105 nan 8.270 nan 0.000 0.434 124 F N 1.418 121.374 119.950 0.011 0.000 2.234 124 F HA 0.038 4.565 4.527 -0.000 0.000 0.296 124 F C 2.927 178.766 175.800 0.065 0.000 1.089 124 F CA 0.874 58.921 58.000 0.078 0.000 1.343 124 F CB -0.852 38.185 39.000 0.062 0.000 1.040 124 F HN 0.104 nan 8.300 nan 0.000 0.498 125 Q N 0.810 120.723 119.800 0.189 0.000 2.077 125 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 125 Q C 2.136 178.187 176.000 0.085 0.000 0.989 125 Q CA 1.847 57.718 55.803 0.113 0.000 0.853 125 Q CB -0.363 28.418 28.738 0.072 0.000 0.907 125 Q HN 0.449 nan 8.270 nan 0.000 0.418 126 L N 0.245 121.525 121.223 0.095 0.000 2.179 126 L HA -0.140 4.200 4.340 0.000 0.000 0.208 126 L C 2.405 179.409 176.870 0.223 0.000 1.096 126 L CA 0.089 55.015 54.840 0.144 0.000 0.779 126 L CB -0.226 41.947 42.059 0.189 0.000 0.922 126 L HN 0.271 nan 8.230 nan 0.000 0.443 127 L N -0.209 121.140 121.223 0.210 0.000 2.056 127 L HA -0.184 4.156 4.340 0.000 0.000 0.207 127 L C 2.014 179.004 176.870 0.200 0.000 1.078 127 L CA 1.841 56.829 54.840 0.246 0.000 0.749 127 L CB -0.641 41.594 42.059 0.293 0.000 0.901 127 L HN 0.181 nan 8.230 nan 0.000 0.433 128 D N -0.399 120.101 120.400 0.167 0.000 2.123 128 D HA -0.237 4.403 4.640 0.000 0.000 0.196 128 D C 2.243 178.556 176.300 0.021 0.000 0.992 128 D CA 1.320 55.380 54.000 0.100 0.000 0.833 128 D CB -0.193 40.657 40.800 0.084 0.000 0.954 128 D HN 0.373 nan 8.370 nan 0.000 0.455 129 R N -0.427 120.038 120.500 -0.058 0.000 2.096 129 R HA -0.107 4.233 4.340 0.000 0.000 0.235 129 R C 1.468 177.541 176.300 -0.377 0.000 1.127 129 R CA 1.030 56.964 56.100 -0.277 0.000 0.968 129 R CB -0.100 29.911 30.300 -0.480 0.000 0.861 129 R HN 0.146 nan 8.270 nan 0.000 0.440 130 F N 0.650 120.633 119.950 0.055 0.000 2.704 130 F HA 0.166 4.693 4.527 -0.000 0.000 0.304 130 F C 1.828 177.661 175.800 0.055 0.000 1.094 130 F CA 0.033 58.064 58.000 0.052 0.000 1.275 130 F CB 0.257 39.289 39.000 0.052 0.000 1.073 130 F HN -0.009 nan 8.300 nan 0.000 0.586 131 K N 0.439 120.958 120.400 0.199 0.000 2.074 131 K HA -0.205 4.115 4.320 0.000 0.000 0.209 131 K C 1.984 178.651 176.600 0.112 0.000 1.048 131 K CA 1.981 58.357 56.287 0.147 0.000 0.926 131 K CB -1.023 31.549 32.500 0.120 0.000 0.713 131 K HN 0.252 nan 8.250 nan 0.000 0.444 132 S N 0.429 116.183 115.700 0.089 0.000 2.469 132 S HA -0.041 4.429 4.470 0.000 0.000 0.238 132 S C 1.554 176.201 174.600 0.078 0.000 0.998 132 S CA 1.117 59.358 58.200 0.068 0.000 0.957 132 S CB -0.236 62.992 63.200 0.046 0.000 0.764 132 S HN 0.347 nan 8.310 nan 0.000 0.514 133 S N 1.273 117.041 115.700 0.114 0.000 2.575 133 S HA 0.542 5.012 4.470 0.000 0.000 0.215 133 S C 0.684 175.347 174.600 0.105 0.000 0.966 133 S CA 0.096 58.367 58.200 0.119 0.000 0.911 133 S CB 0.095 63.402 63.200 0.178 0.000 0.780 133 S HN 0.756 nan 8.310 nan 0.000 0.514 134 A N 1.852 124.732 122.820 0.100 0.000 2.362 134 A HA 0.444 4.764 4.320 0.000 0.000 0.276 134 A C 1.170 178.785 177.584 0.053 0.000 1.153 134 A CA -0.519 51.565 52.037 0.079 0.000 0.813 134 A CB 0.311 19.361 19.000 0.084 0.000 1.081 134 A HN 0.377 nan 8.150 nan 0.000 0.507 135 R N 1.808 122.331 120.500 0.038 0.000 2.173 135 R HA 0.379 4.719 4.340 0.000 0.000 0.208 135 R C 0.354 176.658 176.300 0.006 0.000 1.035 135 R CA 1.296 57.403 56.100 0.012 0.000 1.004 135 R CB 0.111 30.408 30.300 -0.005 0.000 0.917 135 R HN 0.887 nan 8.270 nan 0.000 0.462 136 A N -0.096 122.742 122.820 0.031 0.000 2.612 136 A HA 0.565 4.886 4.320 0.000 0.000 0.293 136 A C -1.663 175.968 177.584 0.079 0.000 1.075 136 A CA -0.642 51.443 52.037 0.081 0.000 0.680 136 A CB 2.150 21.193 19.000 0.072 0.000 1.279 136 A HN -0.016 nan 8.150 nan 0.000 0.411 137 V N 0.953 120.921 119.914 0.090 0.000 2.588 137 V HA 0.557 4.677 4.120 0.000 0.000 0.304 137 V C -0.729 175.281 176.094 -0.141 0.000 1.042 137 V CA -0.568 61.713 62.300 -0.031 0.000 0.877 137 V CB 1.770 33.589 31.823 -0.005 0.000 0.996 137 V HN 0.754 nan 8.190 nan 0.000 0.425 138 V N 5.210 124.911 119.914 -0.355 0.000 2.334 138 V HA 0.410 4.530 4.120 0.000 0.000 0.281 138 V C -0.644 175.261 176.094 -0.315 0.000 1.016 138 V CA -0.454 61.544 62.300 -0.504 0.000 0.832 138 V CB 1.377 32.661 31.823 -0.899 0.000 0.999 138 V HN 0.715 nan 8.190 nan 0.000 0.439 139 F N 6.099 125.826 119.950 -0.372 0.000 2.371 139 F HA 0.573 5.100 4.527 0.000 0.000 0.363 139 F C 0.101 175.768 175.800 -0.222 0.000 1.122 139 F CA -0.405 57.425 58.000 -0.283 0.000 1.129 139 F CB 1.088 39.892 39.000 -0.326 0.000 1.173 139 F HN 0.289 nan 8.300 nan 0.000 0.489 140 V N 6.777 126.533 119.914 -0.263 0.000 2.546 140 V HA 0.390 4.510 4.120 0.000 0.000 0.284 140 V C -0.264 175.808 176.094 -0.035 0.000 1.050 140 V CA -0.601 61.639 62.300 -0.100 0.000 0.981 140 V CB 1.186 32.981 31.823 -0.048 0.000 0.990 140 V HN 0.504 nan 8.190 nan 0.000 0.474 141 V N 3.315 123.270 119.914 0.068 0.000 2.588 141 V HA 0.329 4.449 4.120 0.000 0.000 0.304 141 V C -0.244 175.921 176.094 0.119 0.000 1.042 141 V CA -0.717 61.675 62.300 0.154 0.000 0.877 141 V CB 1.991 33.928 31.823 0.190 0.000 0.996 141 V HN 0.908 nan 8.190 nan 0.000 0.425 142 D N 2.978 123.468 120.400 0.150 0.000 2.359 142 D HA 0.105 4.745 4.640 0.000 0.000 0.250 142 D C 1.122 177.523 176.300 0.169 0.000 1.264 142 D CA 0.247 54.324 54.000 0.127 0.000 0.911 142 D CB 1.425 42.297 40.800 0.118 0.000 1.056 142 D HN 0.512 nan 8.370 nan 0.000 0.499 143 S N 2.639 118.406 115.700 0.112 0.000 2.447 143 S HA -0.101 4.369 4.470 0.000 0.000 0.233 143 S C 1.812 176.498 174.600 0.144 0.000 1.006 143 S CA 0.836 59.096 58.200 0.101 0.000 0.957 143 S CB 0.221 63.438 63.200 0.029 0.000 0.773 143 S HN 0.658 nan 8.310 nan 0.000 0.507 144 A N 0.858 123.750 122.820 0.120 0.000 2.021 144 A HA 0.483 4.803 4.320 0.000 0.000 0.216 144 A C 1.995 179.650 177.584 0.120 0.000 1.163 144 A CA 1.012 53.112 52.037 0.105 0.000 0.676 144 A CB -0.390 18.653 19.000 0.072 0.000 0.818 144 A HN 0.473 nan 8.150 nan 0.000 0.453 145 A N -1.974 120.928 122.820 0.136 0.000 2.348 145 A HA 0.384 4.704 4.320 0.000 0.000 0.224 145 A C 1.427 179.091 177.584 0.134 0.000 1.227 145 A CA 0.035 52.138 52.037 0.111 0.000 0.885 145 A CB -0.639 18.412 19.000 0.085 0.000 0.933 145 A HN 0.438 nan 8.150 nan 0.000 0.506 146 F N 1.264 121.250 119.950 0.060 0.000 2.087 146 F HA -0.301 4.226 4.527 0.000 0.000 0.299 146 F C 2.398 178.236 175.800 0.063 0.000 1.100 146 F CA 2.452 60.496 58.000 0.073 0.000 1.226 146 F CB -0.049 38.998 39.000 0.079 0.000 0.983 146 F HN 0.294 nan 8.300 nan 0.000 0.479 147 Q N 0.537 120.323 119.800 -0.022 0.000 2.112 147 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 147 Q C 2.248 178.159 176.000 -0.148 0.000 0.987 147 Q CA 2.434 58.176 55.803 -0.100 0.000 0.858 147 Q CB -0.653 28.097 28.738 0.020 0.000 0.905 147 Q HN 0.636 nan 8.270 nan 0.000 0.420 148 R N -0.014 120.433 120.500 -0.089 0.000 2.173 148 R HA 0.071 4.411 4.340 0.000 0.000 0.208 148 R C 1.347 177.589 176.300 -0.096 0.000 1.035 148 R CA 0.748 56.804 56.100 -0.073 0.000 1.004 148 R CB -0.066 30.217 30.300 -0.027 0.000 0.917 148 R HN 0.191 nan 8.270 nan 0.000 0.462 149 E N 1.310 121.436 120.200 -0.124 0.000 2.474 149 E HA 0.021 4.371 4.350 0.000 0.000 0.195 149 E C 1.600 178.104 176.600 -0.161 0.000 1.039 149 E CA 0.132 56.477 56.400 -0.091 0.000 0.881 149 E CB 0.474 30.173 29.700 -0.002 0.000 0.970 149 E HN 0.088 nan 8.360 nan 0.000 0.486 150 V N 1.946 121.623 119.914 -0.395 0.000 2.252 150 V HA -0.414 3.707 4.120 0.000 0.000 0.255 150 V C 2.119 178.136 176.094 -0.129 0.000 1.071 150 V CA 2.077 64.100 62.300 -0.462 0.000 1.050 150 V CB -0.655 30.880 31.823 -0.480 0.000 0.654 150 V HN 0.266 nan 8.190 nan 0.000 0.448 151 K N -0.301 120.047 120.400 -0.086 0.000 2.057 151 K HA -0.173 4.147 4.320 0.000 0.000 0.207 151 K C 1.993 178.614 176.600 0.034 0.000 1.049 151 K CA 1.610 57.883 56.287 -0.022 0.000 0.931 151 K CB -0.391 32.090 32.500 -0.032 0.000 0.714 151 K HN 0.541 nan 8.250 nan 0.000 0.440 152 D N 0.626 121.052 120.400 0.043 0.000 2.144 152 D HA -0.109 4.531 4.640 0.000 0.000 0.200 152 D C 2.053 178.482 176.300 0.216 0.000 0.978 152 D CA 0.876 54.938 54.000 0.102 0.000 0.833 152 D CB -0.069 40.772 40.800 0.069 0.000 0.961 152 D HN -0.065 nan 8.370 nan 0.000 0.470 153 V N 1.821 121.870 119.914 0.226 0.000 2.237 153 V HA -0.246 3.874 4.120 0.000 0.000 0.245 153 V C 2.658 178.935 176.094 0.306 0.000 1.046 153 V CA 1.918 64.443 62.300 0.375 0.000 1.007 153 V CB -0.912 31.151 31.823 0.400 0.000 0.638 153 V HN 0.161 nan 8.190 nan 0.000 0.445 154 A N -0.299 122.638 122.820 0.195 0.000 1.917 154 A HA -0.334 3.986 4.320 0.000 0.000 0.219 154 A C 2.289 179.961 177.584 0.148 0.000 1.182 154 A CA 2.339 54.455 52.037 0.132 0.000 0.633 154 A CB -0.646 18.405 19.000 0.085 0.000 0.819 154 A HN 0.685 nan 8.150 nan 0.000 0.448 155 E N -1.696 118.604 120.200 0.166 0.000 2.110 155 E HA -0.201 4.149 4.350 0.000 0.000 0.193 155 E C 1.762 178.600 176.600 0.396 0.000 0.988 155 E CA 1.380 57.894 56.400 0.191 0.000 0.804 155 E CB -0.247 29.535 29.700 0.138 0.000 0.745 155 E HN 0.570 nan 8.360 nan 0.000 0.458 156 F N 1.123 121.242 119.950 0.282 0.000 2.187 156 F HA -0.043 4.484 4.527 0.000 0.000 0.295 156 F C 1.916 177.950 175.800 0.391 0.000 1.091 156 F CA 0.735 58.983 58.000 0.413 0.000 1.308 156 F CB -0.754 38.490 39.000 0.406 0.000 1.030 156 F HN 0.140 nan 8.300 nan 0.000 0.487 157 L N 0.022 121.282 121.223 0.062 0.000 2.042 157 L HA -0.225 4.115 4.340 0.000 0.000 0.210 157 L C 2.269 179.086 176.870 -0.087 0.000 1.076 157 L CA 1.968 56.550 54.840 -0.430 0.000 0.749 157 L CB -1.560 40.080 42.059 -0.698 0.000 0.893 157 L HN 0.306 nan 8.230 nan 0.000 0.432 158 Y N 0.367 120.634 120.300 -0.055 0.000 2.069 158 Y HA -0.391 4.159 4.550 0.001 0.000 0.278 158 Y C 2.744 178.648 175.900 0.007 0.000 1.175 158 Y CA 2.503 60.572 58.100 -0.052 0.000 1.134 158 Y CB -0.371 38.065 38.460 -0.041 0.000 0.965 158 Y HN 0.341 nan 8.280 nan 0.000 0.498 159 Q N -0.913 119.039 119.800 0.253 0.000 2.170 159 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 159 Q C 2.240 178.318 176.000 0.130 0.000 0.976 159 Q CA 1.869 57.782 55.803 0.184 0.000 0.858 159 Q CB -0.178 28.764 28.738 0.339 0.000 0.907 159 Q HN 0.424 nan 8.270 nan 0.000 0.433 160 V N 0.186 120.164 119.914 0.107 0.000 2.453 160 V HA -0.222 3.898 4.120 0.000 0.000 0.247 160 V C 1.975 178.055 176.094 -0.023 0.000 1.048 160 V CA 1.316 63.638 62.300 0.037 0.000 1.049 160 V CB -0.341 31.444 31.823 -0.064 0.000 0.672 160 V HN 0.369 nan 8.190 nan 0.000 0.457 161 L N -0.833 120.337 121.223 -0.087 0.000 2.027 161 L HA -0.154 4.186 4.340 0.000 0.000 0.206 161 L C 2.350 179.153 176.870 -0.112 0.000 1.074 161 L CA 1.639 56.425 54.840 -0.090 0.000 0.745 161 L CB -0.428 41.558 42.059 -0.121 0.000 0.898 161 L HN 0.244 nan 8.230 nan 0.000 0.433 162 I N -0.029 120.420 120.570 -0.201 0.000 2.099 162 I HA -0.331 3.839 4.170 0.000 0.000 0.239 162 I C 2.161 178.238 176.117 -0.067 0.000 1.066 162 I CA 1.464 62.659 61.300 -0.176 0.000 1.324 162 I CB -0.383 37.466 38.000 -0.253 0.000 1.037 162 I HN 0.277 nan 8.210 nan 0.000 0.401 163 D N 0.627 121.014 120.400 -0.021 0.000 2.133 163 D HA -0.173 4.467 4.640 0.000 0.000 0.195 163 D C 2.367 178.682 176.300 0.025 0.000 0.997 163 D CA 1.524 55.539 54.000 0.026 0.000 0.840 163 D CB -0.257 40.593 40.800 0.084 0.000 0.947 163 D HN 0.197 nan 8.370 nan 0.000 0.452 164 S N -0.236 115.476 115.700 0.019 0.000 2.368 164 S HA -0.098 4.372 4.470 0.000 0.000 0.225 164 S C 2.034 176.644 174.600 0.018 0.000 1.030 164 S CA 0.850 59.064 58.200 0.024 0.000 0.999 164 S CB -0.125 63.089 63.200 0.022 0.000 0.844 164 S HN 0.294 nan 8.310 nan 0.000 0.459 165 M N 1.037 120.639 119.600 0.004 0.000 2.200 165 M HA 0.032 4.512 4.480 0.000 0.000 0.265 165 M C 2.220 178.523 176.300 0.005 0.000 1.066 165 M CA 1.083 56.386 55.300 0.005 0.000 1.127 165 M CB -0.467 32.130 32.600 -0.004 0.000 1.379 165 M HN 0.329 nan 8.290 nan 0.000 0.420 166 A N 0.499 123.319 122.820 0.000 0.000 2.248 166 A HA 0.132 4.452 4.320 0.000 0.000 0.210 166 A C 0.888 178.480 177.584 0.012 0.000 1.174 166 A CA 0.438 52.477 52.037 0.003 0.000 0.750 166 A CB -0.723 18.277 19.000 -0.000 0.000 0.780 166 A HN 0.353 nan 8.150 nan 0.000 0.478 167 L N -0.218 121.015 121.223 0.017 0.000 2.334 167 L HA 0.205 4.546 4.340 0.000 0.000 0.277 167 L C 1.244 178.126 176.870 0.019 0.000 1.075 167 L CA -1.066 53.787 54.840 0.022 0.000 0.804 167 L CB 0.996 43.073 42.059 0.030 0.000 1.174 167 L HN 0.118 nan 8.230 nan 0.000 0.438 168 K N 1.799 122.210 120.400 0.019 0.000 1.988 168 K HA -0.177 4.143 4.320 0.000 0.000 0.221 168 K C 0.286 176.896 176.600 0.017 0.000 1.053 168 K CA 1.821 58.118 56.287 0.016 0.000 0.959 168 K CB -0.312 32.198 32.500 0.016 0.000 0.728 168 K HN 0.511 nan 8.250 nan 0.000 0.447 169 N N 1.044 119.755 118.700 0.019 0.000 2.801 169 N HA 0.089 4.829 4.740 0.000 0.000 0.235 169 N C -1.323 174.200 175.510 0.022 0.000 1.069 169 N CA 0.013 53.074 53.050 0.018 0.000 0.946 169 N CB 1.011 39.507 38.487 0.015 0.000 1.212 169 N HN -0.002 nan 8.380 nan 0.000 0.509 170 S N 3.296 119.009 115.700 0.022 0.000 2.702 170 S HA -0.000 4.470 4.470 0.000 0.000 0.314 170 S C -1.813 172.805 174.600 0.030 0.000 1.244 170 S CA -0.556 57.660 58.200 0.027 0.000 1.058 170 S CB 0.050 63.266 63.200 0.028 0.000 0.783 170 S HN 0.440 nan 8.310 nan 0.000 0.503 171 P HA 0.147 nan 4.420 nan 0.000 0.274 171 P C -0.327 177.006 177.300 0.054 0.000 1.231 171 P CA -0.481 62.643 63.100 0.040 0.000 0.790 171 P CB 0.795 32.525 31.700 0.049 0.000 0.951 172 S N 1.112 116.849 115.700 0.062 0.000 2.576 172 S HA 0.308 4.778 4.470 0.000 0.000 0.276 172 S C -0.320 174.401 174.600 0.202 0.000 1.339 172 S CA -0.485 57.785 58.200 0.116 0.000 1.039 172 S CB -0.462 62.774 63.200 0.061 0.000 0.902 172 S HN 0.426 nan 8.310 nan 0.000 0.516 173 L N 5.404 126.735 121.223 0.181 0.000 2.381 173 L HA 0.800 5.140 4.340 0.000 0.000 0.274 173 L C -1.356 175.439 176.870 -0.125 0.000 0.988 173 L CA -0.625 54.245 54.840 0.049 0.000 0.824 173 L CB 1.689 43.727 42.059 -0.035 0.000 1.263 173 L HN 0.699 nan 8.230 nan 0.000 0.410 174 L N 5.582 126.561 121.223 -0.406 0.000 2.346 174 L HA 0.680 5.020 4.340 0.000 0.000 0.274 174 L C -1.255 175.214 176.870 -0.669 0.000 1.007 174 L CA -0.364 54.000 54.840 -0.793 0.000 0.818 174 L CB 1.802 42.870 42.059 -1.652 0.000 1.284 174 L HN 0.495 nan 8.230 nan 0.000 0.424 175 I N 4.983 125.070 120.570 -0.806 0.000 2.371 175 I HA 0.411 4.581 4.170 0.000 0.000 0.282 175 I C 0.089 175.895 176.117 -0.518 0.000 1.031 175 I CA -0.491 60.353 61.300 -0.760 0.000 1.180 175 I CB 0.853 37.914 38.000 -1.565 0.000 1.336 175 I HN 0.743 nan 8.210 nan 0.000 0.467 176 A N 6.082 128.713 122.820 -0.315 0.000 2.316 176 A HA 0.348 4.668 4.320 0.000 0.000 0.311 176 A C 0.126 177.655 177.584 -0.090 0.000 1.339 176 A CA -0.311 51.605 52.037 -0.202 0.000 0.960 176 A CB -0.089 18.810 19.000 -0.168 0.000 1.152 176 A HN 0.774 nan 8.150 nan 0.000 0.547 177 C N 3.919 123.181 119.300 -0.063 0.000 2.311 177 C HA 0.224 4.684 4.460 0.000 0.000 0.357 177 C C 1.084 176.069 174.990 -0.009 0.000 1.086 177 C CA -0.548 58.455 59.018 -0.026 0.000 1.486 177 C CB -2.010 25.716 27.740 -0.023 0.000 1.974 177 C HN 0.937 nan 8.230 nan 0.000 0.508 178 N N 1.594 120.300 118.700 0.010 0.000 2.413 178 N HA 0.234 4.975 4.740 0.000 0.000 0.266 178 N C 0.412 175.943 175.510 0.035 0.000 1.238 178 N CA -0.123 52.941 53.050 0.023 0.000 0.972 178 N CB 0.389 38.894 38.487 0.030 0.000 1.210 178 N HN 0.533 nan 8.380 nan 0.000 0.547 179 K N -0.494 119.929 120.400 0.037 0.000 3.192 179 K HA -0.194 4.126 4.320 0.000 0.000 0.278 179 K C 0.178 176.799 176.600 0.034 0.000 1.164 179 K CA 0.233 56.544 56.287 0.041 0.000 0.816 179 K CB -1.057 31.474 32.500 0.051 0.000 1.256 179 K HN 0.591 nan 8.250 nan 0.000 0.497 180 Q N 0.877 120.693 119.800 0.026 0.000 2.226 180 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 180 Q C 1.650 177.662 176.000 0.020 0.000 0.975 180 Q CA 2.017 57.833 55.803 0.021 0.000 0.866 180 Q CB -0.149 28.597 28.738 0.014 0.000 0.915 180 Q HN 0.670 nan 8.270 nan 0.000 0.440 181 D N -0.261 120.152 120.400 0.021 0.000 2.309 181 D HA -0.143 4.497 4.640 0.000 0.000 0.212 181 D C 0.581 176.891 176.300 0.017 0.000 0.968 181 D CA 0.327 54.337 54.000 0.017 0.000 0.882 181 D CB -0.037 40.772 40.800 0.015 0.000 0.918 181 D HN 0.239 nan 8.370 nan 0.000 0.503 182 I N 0.948 121.532 120.570 0.022 0.000 2.441 182 I HA 0.122 4.292 4.170 0.000 0.000 0.287 182 I C 1.787 177.919 176.117 0.024 0.000 1.049 182 I CA -0.532 60.782 61.300 0.023 0.000 1.381 182 I CB 1.746 39.765 38.000 0.031 0.000 1.409 182 I HN -0.118 nan 8.210 nan 0.000 0.523 183 A N 7.731 130.563 122.820 0.020 0.000 1.873 183 A HA -0.215 4.106 4.320 0.000 0.000 0.218 183 A C 1.986 179.586 177.584 0.026 0.000 1.193 183 A CA 1.993 54.042 52.037 0.020 0.000 0.629 183 A CB -0.556 18.453 19.000 0.016 0.000 0.826 183 A HN 0.886 nan 8.150 nan 0.000 0.447 184 M N -0.403 119.216 119.600 0.031 0.000 2.747 184 M HA 0.384 4.864 4.480 0.000 0.000 0.221 184 M C 0.690 177.021 176.300 0.051 0.000 1.107 184 M CA 0.462 55.785 55.300 0.039 0.000 1.031 184 M CB -0.817 31.808 32.600 0.041 0.000 1.727 184 M HN 0.285 nan 8.290 nan 0.000 0.517 185 A N 2.334 125.181 122.820 0.045 0.000 2.454 185 A HA 0.315 4.636 4.320 0.000 0.000 0.260 185 A C 0.128 177.738 177.584 0.043 0.000 1.106 185 A CA -0.414 51.653 52.037 0.050 0.000 0.780 185 A CB 0.330 19.353 19.000 0.037 0.000 1.044 185 A HN 0.390 nan 8.150 nan 0.000 0.498 186 K N 2.141 122.576 120.400 0.057 0.000 2.295 186 K HA 0.201 4.521 4.320 0.000 0.000 0.270 186 K C 0.925 177.511 176.600 -0.023 0.000 1.011 186 K CA 0.147 56.454 56.287 0.034 0.000 0.953 186 K CB 0.897 33.443 32.500 0.076 0.000 0.956 186 K HN 0.872 nan 8.250 nan 0.000 0.477 187 S N 0.386 116.067 115.700 -0.031 0.000 2.600 187 S HA 0.201 4.671 4.470 0.000 0.000 0.265 187 S C 1.291 175.837 174.600 -0.089 0.000 1.325 187 S CA -0.054 58.118 58.200 -0.047 0.000 1.002 187 S CB 1.139 64.316 63.200 -0.038 0.000 0.921 187 S HN 0.562 nan 8.310 nan 0.000 0.554 188 A N 1.078 123.855 122.820 -0.071 0.000 2.015 188 A HA -0.039 4.281 4.320 0.000 0.000 0.219 188 A C 2.159 179.631 177.584 -0.187 0.000 1.163 188 A CA 1.586 53.583 52.037 -0.068 0.000 0.646 188 A CB -0.784 18.223 19.000 0.011 0.000 0.806 188 A HN 0.955 nan 8.150 nan 0.000 0.448 189 K N -0.638 119.669 120.400 -0.155 0.000 2.025 189 K HA -0.107 4.213 4.320 0.000 0.000 0.207 189 K C 1.868 178.365 176.600 -0.173 0.000 1.049 189 K CA 1.503 57.680 56.287 -0.183 0.000 0.933 189 K CB -0.290 32.145 32.500 -0.107 0.000 0.714 189 K HN 0.323 nan 8.250 nan 0.000 0.438 190 L N 1.430 122.585 121.223 -0.113 0.000 2.141 190 L HA -0.054 4.286 4.340 0.000 0.000 0.209 190 L C 1.849 178.665 176.870 -0.090 0.000 1.094 190 L CA 1.437 56.238 54.840 -0.065 0.000 0.763 190 L CB -0.190 41.860 42.059 -0.015 0.000 0.908 190 L HN 0.269 nan 8.230 nan 0.000 0.437 191 I N -0.973 119.456 120.570 -0.235 0.000 2.315 191 I HA -0.280 3.890 4.170 0.000 0.000 0.248 191 I C 2.558 178.587 176.117 -0.146 0.000 1.117 191 I CA 1.288 62.328 61.300 -0.434 0.000 1.404 191 I CB -0.247 37.362 38.000 -0.650 0.000 1.071 191 I HN 0.453 nan 8.210 nan 0.000 0.419 192 Q N 0.760 120.364 119.800 -0.327 0.000 2.050 192 Q HA -0.307 4.033 4.340 0.000 0.000 0.202 192 Q C 2.246 178.233 176.000 -0.021 0.000 0.980 192 Q CA 2.005 57.532 55.803 -0.460 0.000 0.840 192 Q CB -0.097 27.971 28.738 -1.116 0.000 0.898 192 Q HN 0.530 nan 8.270 nan 0.000 0.424 193 Q N -0.492 119.275 119.800 -0.056 0.000 2.020 193 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 193 Q C 2.053 178.119 176.000 0.109 0.000 0.982 193 Q CA 1.547 57.365 55.803 0.025 0.000 0.838 193 Q CB 0.015 28.753 28.738 0.000 0.000 0.899 193 Q HN 0.367 nan 8.270 nan 0.000 0.423 194 Q N 0.247 120.146 119.800 0.165 0.000 2.167 194 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 194 Q C 2.224 178.391 176.000 0.278 0.000 0.970 194 Q CA 0.957 56.904 55.803 0.239 0.000 0.855 194 Q CB -0.131 28.836 28.738 0.381 0.000 0.911 194 Q HN 0.473 nan 8.270 nan 0.000 0.438 195 L N 0.461 121.900 121.223 0.360 0.000 2.109 195 L HA -0.160 4.180 4.340 0.000 0.000 0.207 195 L C 2.242 179.260 176.870 0.246 0.000 1.086 195 L CA 0.980 56.046 54.840 0.377 0.000 0.760 195 L CB -0.217 42.178 42.059 0.562 0.000 0.910 195 L HN 0.236 nan 8.230 nan 0.000 0.437 196 E N 0.163 120.505 120.200 0.237 0.000 2.051 196 E HA -0.284 4.066 4.350 0.000 0.000 0.192 196 E C 2.092 178.787 176.600 0.158 0.000 0.991 196 E CA 1.206 57.709 56.400 0.172 0.000 0.799 196 E CB -0.084 29.672 29.700 0.092 0.000 0.748 196 E HN 0.333 nan 8.360 nan 0.000 0.449 197 K N 1.188 121.657 120.400 0.115 0.000 2.103 197 K HA -0.263 4.057 4.320 0.000 0.000 0.207 197 K C 2.066 178.699 176.600 0.054 0.000 1.048 197 K CA 1.715 58.049 56.287 0.079 0.000 0.930 197 K CB 0.050 32.591 32.500 0.069 0.000 0.716 197 K HN -0.087 nan 8.250 nan 0.000 0.444 198 E N 0.688 120.923 120.200 0.058 0.000 2.072 198 E HA -0.063 4.287 4.350 0.000 0.000 0.190 198 E C 1.925 178.500 176.600 -0.042 0.000 0.982 198 E CA 0.929 57.340 56.400 0.017 0.000 0.803 198 E CB -0.064 29.664 29.700 0.046 0.000 0.755 198 E HN 0.362 nan 8.360 nan 0.000 0.453 199 L N 0.591 121.763 121.223 -0.085 0.000 2.201 199 L HA -0.094 4.246 4.340 0.000 0.000 0.212 199 L C 2.186 178.917 176.870 -0.232 0.000 1.105 199 L CA 1.054 55.747 54.840 -0.246 0.000 0.775 199 L CB -0.441 41.256 42.059 -0.603 0.000 0.913 199 L HN 0.205 nan 8.230 nan 0.000 0.440 200 N N -0.402 118.250 118.700 -0.081 0.000 2.223 200 N HA -0.165 4.575 4.740 0.000 0.000 0.185 200 N C 1.642 177.140 175.510 -0.019 0.000 1.016 200 N CA 1.816 54.877 53.050 0.018 0.000 0.863 200 N CB 0.065 38.607 38.487 0.092 0.000 0.983 200 N HN 0.114 nan 8.380 nan 0.000 0.429 201 T N 0.103 114.632 114.554 -0.042 0.000 2.937 201 T HA 0.112 4.462 4.350 0.000 0.000 0.260 201 T C 1.825 176.466 174.700 -0.097 0.000 1.051 201 T CA 0.268 62.337 62.100 -0.052 0.000 1.141 201 T CB -0.079 68.763 68.868 -0.044 0.000 0.879 201 T HN 0.137 nan 8.240 nan 0.000 0.459 202 L N 1.576 122.708 121.223 -0.152 0.000 2.079 202 L HA -0.126 4.214 4.340 0.000 0.000 0.210 202 L C 2.778 179.465 176.870 -0.305 0.000 1.081 202 L CA 1.370 56.044 54.840 -0.277 0.000 0.752 202 L CB -0.413 41.398 42.059 -0.412 0.000 0.896 202 L HN 0.344 nan 8.230 nan 0.000 0.433 203 R N -1.001 119.404 120.500 -0.158 0.000 2.285 203 R HA -0.067 4.273 4.340 0.000 0.000 0.213 203 R C 1.595 177.878 176.300 -0.028 0.000 1.068 203 R CA 0.972 57.061 56.100 -0.018 0.000 1.004 203 R CB -0.479 29.863 30.300 0.071 0.000 0.873 203 R HN 0.199 nan 8.270 nan 0.000 0.467 204 V N 0.997 120.877 119.914 -0.056 0.000 2.581 204 V HA -0.118 4.002 4.120 0.000 0.000 0.240 204 V C 2.546 178.606 176.094 -0.057 0.000 1.054 204 V CA 1.757 64.035 62.300 -0.038 0.000 1.076 204 V CB 0.254 32.061 31.823 -0.027 0.000 0.748 204 V HN 0.566 nan 8.190 nan 0.000 0.474 205 T N -0.802 113.702 114.554 -0.083 0.000 2.951 205 T HA -0.115 4.235 4.350 0.000 0.000 0.268 205 T C 1.286 175.922 174.700 -0.106 0.000 1.073 205 T CA 0.287 62.337 62.100 -0.084 0.000 1.134 205 T CB -0.362 68.454 68.868 -0.086 0.000 0.884 205 T HN 0.227 nan 8.240 nan 0.000 0.479 206 R N 2.832 123.233 120.500 -0.165 0.000 2.763 206 R HA 0.089 4.429 4.340 0.000 0.000 0.348 206 R C -0.170 176.072 176.300 -0.096 0.000 0.826 206 R CA 0.146 56.131 56.100 -0.191 0.000 1.109 206 R CB -0.846 29.266 30.300 -0.313 0.000 0.889 206 R HN 0.339 nan 8.270 nan 0.000 0.402 221 A N 2.675 125.491 122.820 -0.007 0.000 2.401 221 A HA 0.613 4.933 4.320 0.000 0.000 0.259 221 A C 0.198 177.769 177.584 -0.023 0.000 1.103 221 A CA 0.040 52.066 52.037 -0.017 0.000 0.789 221 A CB 0.513 19.494 19.000 -0.032 0.000 1.035 221 A HN 0.575 nan 8.150 nan 0.000 0.491 222 Q N 1.519 121.310 119.800 -0.014 0.000 2.544 222 Q HA 0.735 5.075 4.340 0.000 0.000 0.291 222 Q C -1.649 174.350 176.000 -0.001 0.000 1.068 222 Q CA -0.956 54.844 55.803 -0.005 0.000 0.785 222 Q CB 1.247 30.002 28.738 0.027 0.000 1.481 222 Q HN 0.545 nan 8.270 nan 0.000 0.430 223 L N 2.297 123.529 121.223 0.016 0.000 2.260 223 L HA 0.489 4.829 4.340 0.000 0.000 0.289 223 L C 0.951 177.949 176.870 0.213 0.000 1.057 223 L CA 0.454 55.347 54.840 0.088 0.000 0.811 223 L CB 0.239 42.261 42.059 -0.061 0.000 1.184 223 L HN 1.112 nan 8.230 nan 0.000 0.429 224 G N 4.179 113.100 108.800 0.201 0.000 2.594 224 G HA2 -0.252 3.708 3.960 0.000 0.000 0.297 224 G HA3 -0.252 3.708 3.960 0.000 0.000 0.297 224 G C -0.116 174.831 174.900 0.079 0.000 1.273 224 G CA -0.280 44.893 45.100 0.122 0.000 0.974 224 G HN 0.519 nan 8.290 nan 0.000 0.552 225 K N 1.240 121.673 120.400 0.055 0.000 2.206 225 K HA 0.292 4.612 4.320 0.000 0.000 0.264 225 K C 1.553 178.181 176.600 0.047 0.000 0.967 225 K CA -0.002 56.308 56.287 0.038 0.000 0.844 225 K CB 1.742 34.251 32.500 0.016 0.000 1.099 225 K HN 0.786 nan 8.250 nan 0.000 0.441 226 K N 0.816 121.241 120.400 0.041 0.000 2.113 226 K HA -0.149 4.171 4.320 0.000 0.000 0.208 226 K C 1.457 178.075 176.600 0.030 0.000 1.047 226 K CA 1.970 58.280 56.287 0.038 0.000 0.928 226 K CB -0.226 32.290 32.500 0.028 0.000 0.716 226 K HN 0.617 nan 8.250 nan 0.000 0.446 227 G N 1.027 109.840 108.800 0.021 0.000 2.744 227 G HA2 -0.106 3.854 3.960 0.000 0.000 0.211 227 G HA3 -0.106 3.854 3.960 0.000 0.000 0.211 227 G C 0.076 174.983 174.900 0.012 0.000 1.143 227 G CA -0.190 44.919 45.100 0.014 0.000 0.788 227 G HN 0.263 nan 8.290 nan 0.000 0.534 228 K N 1.044 121.453 120.400 0.014 0.000 2.324 228 K HA 0.241 4.561 4.320 0.000 0.000 0.253 228 K C -0.472 176.136 176.600 0.012 0.000 0.932 228 K CA -0.681 55.608 56.287 0.004 0.000 0.799 228 K CB 1.241 33.733 32.500 -0.013 0.000 1.154 228 K HN -0.063 nan 8.250 nan 0.000 0.425 229 E N 2.988 123.192 120.200 0.007 0.000 2.652 229 E HA -0.156 4.194 4.350 0.000 0.000 0.255 229 E C -0.054 176.547 176.600 0.002 0.000 0.952 229 E CA 0.513 56.926 56.400 0.021 0.000 0.947 229 E CB 0.022 29.726 29.700 0.006 0.000 0.912 229 E HN 0.361 nan 8.360 nan 0.000 0.489 230 F N 2.873 122.788 119.950 -0.058 0.000 2.629 230 F HA -0.079 4.448 4.527 0.000 0.000 0.369 230 F C 0.502 176.223 175.800 -0.131 0.000 1.125 230 F CA 0.914 58.856 58.000 -0.097 0.000 1.330 230 F CB 0.478 39.405 39.000 -0.123 0.000 1.071 230 F HN 0.366 nan 8.300 nan 0.000 0.595 231 E N 4.410 123.661 120.200 -1.582 0.000 2.372 231 E HA 0.153 4.503 4.350 0.000 0.000 0.279 231 E C -0.134 175.695 176.600 -1.286 0.000 0.946 231 E CA -0.690 55.071 56.400 -1.064 0.000 0.769 231 E CB 1.271 30.713 29.700 -0.430 0.000 1.230 231 E HN 0.549 nan 8.360 nan 0.000 0.442 232 F N 0.881 120.532 119.950 -0.498 0.000 2.216 232 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 232 F C 2.631 178.358 175.800 -0.122 0.000 1.085 232 F CA 1.709 59.623 58.000 -0.143 0.000 1.326 232 F CB -0.238 38.839 39.000 0.129 0.000 1.027 232 F HN 0.445 nan 8.300 nan 0.000 0.497 233 S N -0.127 115.588 115.700 0.025 0.000 2.419 233 S HA -0.252 4.218 4.470 0.000 0.000 0.233 233 S C 1.588 176.167 174.600 -0.036 0.000 1.016 233 S CA 1.105 59.310 58.200 0.008 0.000 0.974 233 S CB -0.785 62.406 63.200 -0.014 0.000 0.786 233 S HN 0.572 nan 8.310 nan 0.000 0.492 234 Q N 0.603 120.327 119.800 -0.126 0.000 2.515 234 Q HA 0.273 4.613 4.340 0.000 0.000 0.212 234 Q C 0.043 176.031 176.000 -0.019 0.000 0.970 234 Q CA 0.195 55.942 55.803 -0.094 0.000 0.941 234 Q CB -0.304 28.336 28.738 -0.163 0.000 0.998 234 Q HN 0.566 nan 8.270 nan 0.000 0.518 235 L N 2.977 124.215 121.223 0.025 0.000 2.350 235 L HA 0.214 4.554 4.340 0.000 0.000 0.275 235 L C -1.683 175.227 176.870 0.066 0.000 1.099 235 L CA -1.852 53.040 54.840 0.085 0.000 0.808 235 L CB 0.665 42.825 42.059 0.169 0.000 1.149 235 L HN -0.072 nan 8.230 nan 0.000 0.442 236 P HA 0.255 nan 4.420 nan 0.000 0.220 236 P C -0.945 176.384 177.300 0.048 0.000 1.778 236 P CA 0.206 63.332 63.100 0.042 0.000 0.912 236 P CB -0.007 31.713 31.700 0.032 0.000 1.861 237 L N 0.053 121.313 121.223 0.062 0.000 2.506 237 L HA 0.407 4.747 4.340 0.000 0.000 0.257 237 L C 0.028 176.942 176.870 0.074 0.000 0.964 237 L CA -1.107 53.772 54.840 0.065 0.000 0.836 237 L CB 2.491 44.594 42.059 0.074 0.000 1.384 237 L HN -0.254 nan 8.230 nan 0.000 0.410 238 K N 2.323 122.765 120.400 0.070 0.000 2.349 238 K HA 0.479 4.800 4.320 0.000 0.000 0.288 238 K C -0.929 175.726 176.600 0.091 0.000 1.058 238 K CA -0.227 56.111 56.287 0.084 0.000 0.953 238 K CB 1.400 33.953 32.500 0.088 0.000 0.997 238 K HN 0.277 nan 8.250 nan 0.000 0.477 239 V N 3.531 123.490 119.914 0.076 0.000 2.525 239 V HA 0.292 4.413 4.120 0.000 0.000 0.299 239 V C -0.274 175.810 176.094 -0.016 0.000 1.034 239 V CA -0.804 61.493 62.300 -0.005 0.000 0.863 239 V CB 1.891 33.714 31.823 0.000 0.000 0.999 239 V HN 0.679 nan 8.190 nan 0.000 0.423 240 E N 3.037 123.165 120.200 -0.120 0.000 2.336 240 E HA 0.697 5.047 4.350 0.000 0.000 0.267 240 E C -1.771 174.660 176.600 -0.282 0.000 0.906 240 E CA -0.687 55.664 56.400 -0.082 0.000 0.781 240 E CB 2.923 32.603 29.700 -0.033 0.000 1.261 240 E HN 0.475 nan 8.360 nan 0.000 0.436 241 F N 1.548 121.349 119.950 -0.248 0.000 2.532 241 F HA 0.504 5.031 4.527 0.000 0.000 0.321 241 F C -0.612 175.066 175.800 -0.205 0.000 1.089 241 F CA -0.836 57.009 58.000 -0.258 0.000 0.926 241 F CB 1.343 40.208 39.000 -0.226 0.000 1.168 241 F HN 0.270 nan 8.300 nan 0.000 0.459 242 L N -0.636 120.560 121.223 -0.045 0.000 2.600 242 L HA 0.738 5.078 4.340 0.000 0.000 0.257 242 L C -1.356 175.492 176.870 -0.036 0.000 1.048 242 L CA -1.152 53.661 54.840 -0.045 0.000 0.869 242 L CB 1.744 43.745 42.059 -0.097 0.000 1.482 242 L HN 0.519 nan 8.230 nan 0.000 0.408 243 E N 0.058 120.247 120.200 -0.019 0.000 2.221 243 E HA 0.792 5.143 4.350 0.000 0.000 0.268 243 E C -1.011 175.584 176.600 -0.008 0.000 0.933 243 E CA -0.645 55.747 56.400 -0.012 0.000 0.809 243 E CB 2.153 31.851 29.700 -0.004 0.000 1.190 243 E HN 0.977 nan 8.360 nan 0.000 0.406 244 C N -0.851 118.449 119.300 -0.000 0.000 3.259 244 C HA 0.815 5.275 4.460 0.000 0.000 0.344 244 C C -0.985 174.017 174.990 0.020 0.000 1.401 244 C CA -0.900 58.126 59.018 0.012 0.000 1.219 244 C CB 1.234 28.982 27.740 0.013 0.000 1.521 244 C HN 0.622 nan 8.230 nan 0.000 0.455 245 S N -0.642 115.075 115.700 0.028 0.000 2.614 245 S HA 0.696 5.166 4.470 0.000 0.000 0.275 245 S C 0.310 174.935 174.600 0.042 0.000 1.161 245 S CA 0.357 58.577 58.200 0.033 0.000 0.969 245 S CB 1.541 64.759 63.200 0.029 0.000 1.059 245 S HN 2.182 nan 8.310 nan 0.000 0.482 246 A N 4.354 127.205 122.820 0.051 0.000 2.178 246 A HA 0.360 4.680 4.320 0.000 0.000 0.211 246 A C 0.901 178.540 177.584 0.092 0.000 1.157 246 A CA 0.590 52.665 52.037 0.063 0.000 0.780 246 A CB 0.053 19.089 19.000 0.061 0.000 0.828 246 A HN 0.670 nan 8.150 nan 0.000 0.476 256 A N 0.103 122.947 122.820 0.039 0.000 2.284 256 A HA 0.841 5.162 4.320 0.000 0.000 0.317 256 A C -0.781 176.823 177.584 0.034 0.000 1.120 256 A CA -0.237 51.823 52.037 0.039 0.000 0.900 256 A CB 0.829 19.858 19.000 0.049 0.000 1.319 256 A HN 0.913 nan 8.150 nan 0.000 0.494 257 D N 0.069 120.489 120.400 0.033 0.000 2.460 257 D HA 0.403 5.043 4.640 0.000 0.000 0.268 257 D C -0.040 176.281 176.300 0.036 0.000 1.153 257 D CA -0.195 53.824 54.000 0.032 0.000 0.929 257 D CB -0.243 40.573 40.800 0.026 0.000 1.015 257 D HN 0.422 nan 8.370 nan 0.000 0.502 258 I N -0.826 119.770 120.570 0.044 0.000 3.833 258 I HA 0.244 4.414 4.170 0.000 0.000 0.328 258 I C 1.231 177.387 176.117 0.066 0.000 1.554 258 I CA -0.588 60.743 61.300 0.052 0.000 1.116 258 I CB 0.642 38.673 38.000 0.053 0.000 1.182 258 I HN 0.008 nan 8.210 nan 0.000 0.459 259 Q N 1.963 121.798 119.800 0.059 0.000 2.030 259 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 259 Q C 1.230 177.279 176.000 0.081 0.000 0.986 259 Q CA 2.204 58.047 55.803 0.067 0.000 0.843 259 Q CB -0.168 28.600 28.738 0.051 0.000 0.904 259 Q HN 0.612 nan 8.270 nan 0.000 0.420 260 D N 0.532 120.974 120.400 0.069 0.000 2.123 260 D HA -0.142 4.498 4.640 0.000 0.000 0.196 260 D C 2.046 178.418 176.300 0.120 0.000 0.992 260 D CA 0.577 54.626 54.000 0.082 0.000 0.833 260 D CB -0.254 40.576 40.800 0.050 0.000 0.954 260 D HN 0.107 nan 8.370 nan 0.000 0.455 261 L N 1.372 122.654 121.223 0.097 0.000 2.046 261 L HA -0.149 4.191 4.340 0.000 0.000 0.208 261 L C 1.873 178.872 176.870 0.215 0.000 1.077 261 L CA 1.764 56.680 54.840 0.127 0.000 0.747 261 L CB -0.394 41.714 42.059 0.081 0.000 0.896 261 L HN -0.033 nan 8.230 nan 0.000 0.432 262 E N -0.712 119.595 120.200 0.178 0.000 2.150 262 E HA -0.223 4.127 4.350 0.000 0.000 0.193 262 E C 2.127 178.853 176.600 0.210 0.000 0.985 262 E CA 0.899 57.431 56.400 0.221 0.000 0.814 262 E CB -0.076 29.752 29.700 0.212 0.000 0.752 262 E HN 0.492 nan 8.360 nan 0.000 0.466 263 K N 0.325 120.830 120.400 0.176 0.000 2.002 263 K HA -0.183 4.137 4.320 0.000 0.000 0.209 263 K C 1.869 178.577 176.600 0.180 0.000 1.048 263 K CA 1.388 57.763 56.287 0.148 0.000 0.930 263 K CB -0.225 32.350 32.500 0.125 0.000 0.714 263 K HN 0.161 nan 8.250 nan 0.000 0.438 264 W N 1.684 123.002 121.300 0.030 0.000 2.335 264 W HA -0.206 4.455 4.660 0.001 0.000 0.311 264 W C 1.542 178.074 176.519 0.023 0.000 1.213 264 W CA 1.387 58.740 57.345 0.013 0.000 1.274 264 W CB -0.311 29.142 29.460 -0.011 0.000 1.148 264 W HN 0.009 nan 8.180 nan 0.000 0.498 265 L N 0.396 121.790 121.223 0.285 0.000 2.042 265 L HA -0.243 4.097 4.340 0.000 0.000 0.210 265 L C 2.747 179.612 176.870 -0.008 0.000 1.076 265 L CA 1.522 56.421 54.840 0.099 0.000 0.749 265 L CB -1.293 40.921 42.059 0.259 0.000 0.893 265 L HN 0.139 nan 8.230 nan 0.000 0.432 266 A N 0.249 123.109 122.820 0.066 0.000 1.858 266 A HA -0.287 4.033 4.320 0.000 0.000 0.216 266 A C 2.368 179.907 177.584 -0.075 0.000 1.190 266 A CA 2.115 54.164 52.037 0.020 0.000 0.617 266 A CB -0.584 18.442 19.000 0.043 0.000 0.827 266 A HN 0.380 nan 8.150 nan 0.000 0.443 267 K N 0.104 120.436 120.400 -0.113 0.000 2.160 267 K HA -0.180 4.140 4.320 0.000 0.000 0.206 267 K C 1.474 177.913 176.600 -0.267 0.000 1.047 267 K CA 1.973 58.160 56.287 -0.166 0.000 0.930 267 K CB -0.420 31.990 32.500 -0.150 0.000 0.720 267 K HN 0.640 nan 8.250 nan 0.000 0.450 268 I N -2.187 118.125 120.570 -0.429 0.000 3.883 268 I HA 0.286 4.456 4.170 0.000 0.000 0.326 268 I C 0.622 176.584 176.117 -0.258 0.000 1.283 268 I CA -0.482 60.554 61.300 -0.440 0.000 1.161 268 I CB 0.108 37.623 38.000 -0.808 0.000 1.012 268 I HN 0.004 nan 8.210 nan 0.000 0.421 269 A N 0.000 122.715 122.820 -0.174 0.000 2.254 269 A HA 0.000 4.320 4.320 0.000 0.000 0.244 269 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 269 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 269 A HN 0.000 nan 8.150 nan 0.000 0.486