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 3a2c_1_K DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XXVAPEVLXX XXYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYXXX XXXXSPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVLKE 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.108 176.094 0.023 0.000 1.182 48 V CA 0.000 62.317 62.300 0.028 0.000 1.235 48 V CB 0.000 31.839 31.823 0.027 0.000 1.184 49 K N 3.540 123.956 120.400 0.026 0.000 2.267 49 K HA 0.843 5.163 4.320 -0.000 0.000 0.246 49 K C 0.265 176.907 176.600 0.071 0.000 0.954 49 K CA -0.082 56.216 56.287 0.018 0.000 0.824 49 K CB 2.069 34.543 32.500 -0.043 0.000 1.167 49 K HN 0.832 nan 8.250 nan 0.000 0.431 50 S N 0.955 116.720 115.700 0.109 0.000 2.573 50 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 50 S C 0.747 175.538 174.600 0.318 0.000 1.346 50 S CA -0.327 57.981 58.200 0.180 0.000 1.034 50 S CB 0.401 63.720 63.200 0.199 0.000 0.879 50 S HN 0.781 nan 8.310 nan 0.000 0.528 51 G N 0.186 109.128 108.800 0.237 0.000 2.651 51 G HA2 0.422 4.382 3.960 -0.000 0.000 0.260 51 G HA3 0.422 4.382 3.960 -0.000 0.000 0.260 51 G C -0.482 174.493 174.900 0.124 0.000 1.216 51 G CA -0.868 44.380 45.100 0.245 0.000 0.913 51 G HN 0.829 nan 8.290 nan 0.000 0.535 52 L N -0.021 121.057 121.223 -0.243 0.000 2.361 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 52 L C 0.429 176.979 176.870 -0.533 0.000 1.113 52 L CA -0.056 54.215 54.840 -0.947 0.000 0.849 52 L CB 1.101 42.551 42.059 -1.016 0.000 1.155 52 L HN 0.523 nan 8.230 nan 0.000 0.452 53 Q N 6.817 126.291 119.800 -0.543 0.000 2.560 53 Q HA 0.280 4.620 4.340 -0.000 0.000 0.238 53 Q C -0.835 174.957 176.000 -0.347 0.000 1.079 53 Q CA -0.521 55.083 55.803 -0.333 0.000 0.866 53 Q CB 0.422 29.020 28.738 -0.233 0.000 1.153 53 Q HN 0.764 nan 8.270 nan 0.000 0.530 54 I N 4.233 124.621 120.570 -0.302 0.000 2.664 54 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 54 I C 0.523 176.483 176.117 -0.262 0.000 1.154 54 I CA 0.544 61.680 61.300 -0.273 0.000 1.402 54 I CB 0.194 38.080 38.000 -0.190 0.000 1.395 54 I HN 0.298 nan 8.210 nan 0.000 0.545 55 K N 6.864 127.038 120.400 -0.377 0.000 2.202 55 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 55 K C 0.564 177.032 176.600 -0.219 0.000 1.010 55 K CA -0.656 55.405 56.287 -0.377 0.000 0.940 55 K CB 1.300 33.377 32.500 -0.705 0.000 0.983 55 K HN 0.421 nan 8.250 nan 0.000 0.475 56 K N 1.248 121.586 120.400 -0.104 0.000 2.391 56 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 56 K C 0.071 176.703 176.600 0.054 0.000 1.087 56 K CA 0.188 56.466 56.287 -0.015 0.000 1.012 56 K CB 0.148 32.633 32.500 -0.025 0.000 0.925 56 K HN 0.751 nan 8.250 nan 0.000 0.547 57 N N 0.441 119.184 118.700 0.072 0.000 2.467 57 N HA 0.201 4.941 4.740 -0.000 0.000 0.262 57 N C -0.291 175.345 175.510 0.209 0.000 1.234 57 N CA -0.323 52.797 53.050 0.116 0.000 0.952 57 N CB 0.549 39.097 38.487 0.102 0.000 1.158 57 N HN -0.083 nan 8.380 nan 0.000 0.463 58 A N 1.209 124.109 122.820 0.134 0.000 2.548 58 A HA 0.004 4.324 4.320 -0.000 0.000 0.247 58 A C 1.181 178.805 177.584 0.067 0.000 1.067 58 A CA -0.419 51.675 52.037 0.095 0.000 0.757 58 A CB -0.698 18.336 19.000 0.055 0.000 0.996 58 A HN 0.953 nan 8.150 nan 0.000 0.504 59 I N 2.768 123.266 120.570 -0.121 0.000 2.657 59 I HA -0.223 3.947 4.170 -0.000 0.000 0.261 59 I C 1.515 177.514 176.117 -0.196 0.000 1.212 59 I CA 1.635 62.587 61.300 -0.580 0.000 1.453 59 I CB 0.012 37.491 38.000 -0.867 0.000 1.092 59 I HN 0.809 nan 8.210 nan 0.000 0.452 60 I N -2.354 118.174 120.570 -0.070 0.000 3.684 60 I HA 0.062 4.232 4.170 -0.000 0.000 0.304 60 I C 1.079 177.209 176.117 0.022 0.000 1.278 60 I CA 0.717 62.013 61.300 -0.008 0.000 1.272 60 I CB -0.668 37.333 38.000 0.002 0.000 1.029 60 I HN -0.050 nan 8.210 nan 0.000 0.458 61 D N 1.109 121.529 120.400 0.034 0.000 2.347 61 D HA -0.024 4.616 4.640 -0.000 0.000 0.213 61 D C 1.040 177.352 176.300 0.019 0.000 0.985 61 D CA 0.739 54.762 54.000 0.039 0.000 0.879 61 D CB 0.140 40.977 40.800 0.062 0.000 0.919 61 D HN 0.467 nan 8.370 nan 0.000 0.526 62 D N -1.572 118.836 120.400 0.013 0.000 2.403 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.280 62 D C -0.033 176.057 176.300 -0.350 0.000 1.091 62 D CA 0.210 54.133 54.000 -0.128 0.000 0.884 62 D CB 0.897 41.680 40.800 -0.028 0.000 1.427 62 D HN 0.152 nan 8.370 nan 0.000 0.504 63 Y N 0.532 120.798 120.300 -0.056 0.000 2.602 63 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 63 Y C 0.127 176.024 175.900 -0.005 0.000 1.029 63 Y CA -1.136 56.948 58.100 -0.027 0.000 1.080 63 Y CB 1.535 39.929 38.460 -0.110 0.000 1.284 63 Y HN -0.459 nan 8.280 nan 0.000 0.485 64 K N 1.546 122.079 120.400 0.222 0.000 2.250 64 K HA 0.566 4.886 4.320 -0.000 0.000 0.280 64 K C -1.675 175.002 176.600 0.128 0.000 1.098 64 K CA -0.103 56.281 56.287 0.162 0.000 0.916 64 K CB 0.127 32.748 32.500 0.202 0.000 1.209 64 K HN 0.477 nan 8.250 nan 0.000 0.461 65 V N 3.627 123.576 119.914 0.059 0.000 2.495 65 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 65 V C 0.000 176.100 176.094 0.010 0.000 1.031 65 V CA -0.842 61.459 62.300 0.002 0.000 0.871 65 V CB 1.783 33.563 31.823 -0.072 0.000 0.988 65 V HN 0.890 nan 8.190 nan 0.000 0.432 66 T N 0.524 115.083 114.554 0.008 0.000 2.925 66 T HA 0.302 4.652 4.350 -0.000 0.000 0.285 66 T C 1.057 175.763 174.700 0.010 0.000 1.021 66 T CA -0.312 61.801 62.100 0.022 0.000 1.042 66 T CB 1.611 70.502 68.868 0.037 0.000 1.037 66 T HN 0.461 nan 8.240 nan 0.000 0.481 67 S N 1.120 116.841 115.700 0.035 0.000 2.440 67 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 67 S C 1.990 176.618 174.600 0.047 0.000 1.010 67 S CA 1.039 59.275 58.200 0.061 0.000 0.972 67 S CB -0.337 62.908 63.200 0.075 0.000 0.774 67 S HN 0.752 nan 8.310 nan 0.000 0.501 68 Q N 0.499 120.317 119.800 0.029 0.000 2.096 68 Q HA -0.028 4.312 4.340 -0.000 0.000 0.197 68 Q C 2.634 178.635 176.000 0.002 0.000 0.964 68 Q CA 1.539 57.356 55.803 0.024 0.000 0.838 68 Q CB -0.524 28.230 28.738 0.027 0.000 0.906 68 Q HN 0.677 nan 8.270 nan 0.000 0.444 69 V N -1.224 118.681 119.914 -0.015 0.000 2.379 69 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 69 V C 2.181 178.218 176.094 -0.095 0.000 1.044 69 V CA 1.181 63.455 62.300 -0.043 0.000 1.036 69 V CB -0.966 30.829 31.823 -0.047 0.000 0.664 69 V HN 0.185 nan 8.190 nan 0.000 0.453 70 L N 1.413 122.551 121.223 -0.142 0.000 2.187 70 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 70 L C 2.728 179.464 176.870 -0.223 0.000 1.100 70 L CA 1.601 56.256 54.840 -0.309 0.000 0.765 70 L CB -1.130 40.650 42.059 -0.465 0.000 0.904 70 L HN 0.532 nan 8.230 nan 0.000 0.437 71 G N -0.282 108.483 108.800 -0.059 0.000 2.404 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 71 G C 1.485 176.384 174.900 -0.001 0.000 1.189 71 G CA 0.095 45.206 45.100 0.018 0.000 0.789 71 G HN 0.078 nan 8.290 nan 0.000 0.533 72 L N 1.566 122.781 121.223 -0.014 0.000 2.093 72 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 72 L C 3.055 179.909 176.870 -0.027 0.000 1.085 72 L CA 1.666 56.500 54.840 -0.011 0.000 0.755 72 L CB -1.663 40.392 42.059 -0.008 0.000 0.904 72 L HN 0.312 nan 8.230 nan 0.000 0.435 73 G N 0.964 109.726 108.800 -0.064 0.000 2.628 73 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 73 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 73 G C 1.523 176.388 174.900 -0.059 0.000 1.240 73 G CA 0.874 45.924 45.100 -0.084 0.000 0.792 73 G HN 0.243 nan 8.290 nan 0.000 0.593 74 I N 1.593 122.125 120.570 -0.063 0.000 2.248 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 74 I C 2.340 178.464 176.117 0.011 0.000 1.107 74 I CA 1.163 62.457 61.300 -0.010 0.000 1.373 74 I CB -1.047 36.987 38.000 0.058 0.000 1.055 74 I HN 0.202 nan 8.210 nan 0.000 0.418 75 N N 0.683 119.390 118.700 0.012 0.000 2.244 75 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 75 N C 1.627 177.147 175.510 0.016 0.000 1.016 75 N CA 1.658 54.719 53.050 0.019 0.000 0.866 75 N CB 0.235 38.734 38.487 0.020 0.000 0.980 75 N HN 0.552 nan 8.380 nan 0.000 0.430 76 G N 0.255 109.061 108.800 0.009 0.000 2.370 76 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.174 76 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.174 76 G C -0.067 174.842 174.900 0.016 0.000 1.002 76 G CA -0.507 44.602 45.100 0.015 0.000 0.730 76 G HN 0.188 nan 8.290 nan 0.000 0.497 77 K N 1.489 121.893 120.400 0.007 0.000 2.349 77 K HA 0.515 4.835 4.320 -0.000 0.000 0.288 77 K C 0.619 177.218 176.600 -0.001 0.000 1.058 77 K CA -0.211 56.080 56.287 0.007 0.000 0.953 77 K CB 0.997 33.499 32.500 0.003 0.000 0.997 77 K HN -0.013 nan 8.250 nan 0.000 0.477 78 V N 7.577 127.497 119.914 0.010 0.000 2.341 78 V HA 0.072 4.191 4.120 -0.000 0.000 0.248 78 V C 0.267 176.356 176.094 -0.009 0.000 1.107 78 V CA -0.102 62.202 62.300 0.006 0.000 1.069 78 V CB -0.789 31.051 31.823 0.028 0.000 1.177 78 V HN 0.629 nan 8.190 nan 0.000 0.492 79 L N 3.624 124.828 121.223 -0.032 0.000 2.469 79 L HA 0.550 4.890 4.340 -0.000 0.000 0.253 79 L C 0.262 177.087 176.870 -0.074 0.000 1.143 79 L CA -0.465 54.348 54.840 -0.045 0.000 0.804 79 L CB 0.703 42.729 42.059 -0.055 0.000 1.214 79 L HN 0.508 nan 8.230 nan 0.000 0.476 80 Q N 1.895 121.633 119.800 -0.104 0.000 2.337 80 Q HA 0.666 5.006 4.340 -0.000 0.000 0.266 80 Q C -1.176 174.604 176.000 -0.368 0.000 1.023 80 Q CA -0.549 55.134 55.803 -0.199 0.000 0.829 80 Q CB 2.133 30.769 28.738 -0.171 0.000 1.306 80 Q HN 0.648 nan 8.270 nan 0.000 0.449 81 I N -1.305 118.969 120.570 -0.494 0.000 3.516 81 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 81 I C -1.433 174.198 176.117 -0.810 0.000 1.143 81 I CA -1.277 59.709 61.300 -0.523 0.000 1.003 81 I CB 1.931 39.834 38.000 -0.161 0.000 1.347 81 I HN 0.506 nan 8.210 nan 0.000 0.486 82 F N 0.176 120.292 119.950 0.277 0.000 2.608 82 F HA 0.375 4.902 4.527 -0.000 0.000 0.309 82 F C -0.189 175.781 175.800 0.283 0.000 1.103 82 F CA -0.721 57.454 58.000 0.292 0.000 0.954 82 F CB 1.264 40.351 39.000 0.145 0.000 1.267 82 F HN 0.452 nan 8.300 nan 0.000 0.444 83 N N 2.832 121.772 118.700 0.399 0.000 2.452 83 N HA -0.033 4.707 4.740 -0.000 0.000 0.266 83 N C 0.961 176.493 175.510 0.035 0.000 1.209 83 N CA 0.302 53.355 53.050 0.004 0.000 0.929 83 N CB 1.007 39.492 38.487 -0.004 0.000 1.063 83 N HN 0.841 nan 8.380 nan 0.000 0.472 84 K N 3.487 123.866 120.400 -0.035 0.000 2.281 84 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 84 K C 1.010 177.610 176.600 0.000 0.000 1.046 84 K CA 1.251 57.546 56.287 0.013 0.000 0.938 84 K CB 0.352 32.852 32.500 0.000 0.000 0.737 84 K HN 0.519 nan 8.250 nan 0.000 0.458 85 R N -1.456 119.030 120.500 -0.023 0.000 2.076 85 R HA 0.121 4.461 4.340 -0.000 0.000 0.203 85 R C 2.290 178.595 176.300 0.008 0.000 1.229 85 R CA 1.001 57.095 56.100 -0.010 0.000 1.094 85 R CB -0.511 29.776 30.300 -0.021 0.000 0.991 85 R HN 0.002 nan 8.270 nan 0.000 0.471 86 T N 0.628 115.189 114.554 0.011 0.000 2.653 86 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 86 T C 0.564 175.304 174.700 0.067 0.000 1.035 86 T CA 1.880 64.008 62.100 0.046 0.000 1.154 86 T CB -0.204 68.713 68.868 0.081 0.000 0.862 86 T HN 0.290 nan 8.240 nan 0.000 0.441 87 Q N 0.300 120.159 119.800 0.098 0.000 2.504 87 Q HA -0.131 4.209 4.340 -0.000 0.000 0.269 87 Q C -0.137 175.961 176.000 0.165 0.000 0.970 87 Q CA 0.844 56.712 55.803 0.109 0.000 1.064 87 Q CB -1.529 27.226 28.738 0.029 0.000 1.355 87 Q HN 0.743 nan 8.270 nan 0.000 0.557 88 E N 0.700 121.042 120.200 0.238 0.000 2.222 88 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 88 E C -0.242 176.514 176.600 0.261 0.000 0.982 88 E CA -0.912 55.596 56.400 0.179 0.000 0.842 88 E CB 0.678 30.409 29.700 0.052 0.000 1.144 88 E HN 0.176 nan 8.360 nan 0.000 0.397 89 K N 2.345 122.796 120.400 0.085 0.000 2.202 89 K HA 0.285 4.605 4.320 -0.000 0.000 0.264 89 K C -1.154 175.167 176.600 -0.466 0.000 1.010 89 K CA 0.032 56.277 56.287 -0.070 0.000 0.940 89 K CB 0.326 32.834 32.500 0.014 0.000 0.983 89 K HN 0.399 nan 8.250 nan 0.000 0.475 90 F N -1.401 118.468 119.950 -0.133 0.000 2.741 90 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 90 F C -0.855 174.858 175.800 -0.146 0.000 1.153 90 F CA -1.116 56.838 58.000 -0.076 0.000 0.931 90 F CB 1.854 40.846 39.000 -0.013 0.000 1.335 90 F HN 0.640 nan 8.300 nan 0.000 0.460 91 A N 1.999 124.894 122.820 0.126 0.000 2.260 91 A HA 0.710 5.030 4.320 -0.000 0.000 0.314 91 A C -1.596 175.979 177.584 -0.015 0.000 1.257 91 A CA -0.480 51.572 52.037 0.025 0.000 0.871 91 A CB 0.787 19.815 19.000 0.046 0.000 1.166 91 A HN 0.618 nan 8.150 nan 0.000 0.522 92 L N 2.130 123.309 121.223 -0.073 0.000 2.309 92 L HA 0.740 5.080 4.340 -0.000 0.000 0.282 92 L C -0.156 176.672 176.870 -0.071 0.000 1.036 92 L CA -0.177 54.593 54.840 -0.118 0.000 0.806 92 L CB 1.295 43.244 42.059 -0.183 0.000 1.220 92 L HN 0.658 nan 8.230 nan 0.000 0.429 93 K N 5.383 125.747 120.400 -0.060 0.000 2.482 93 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 93 K C -1.698 174.878 176.600 -0.040 0.000 0.936 93 K CA -0.508 55.765 56.287 -0.024 0.000 0.791 93 K CB 1.350 33.869 32.500 0.031 0.000 1.213 93 K HN 0.760 nan 8.250 nan 0.000 0.428 94 M N 5.875 125.449 119.600 -0.044 0.000 2.253 94 M HA 0.409 4.889 4.480 -0.000 0.000 0.314 94 M C -1.098 175.188 176.300 -0.024 0.000 1.019 94 M CA -0.803 54.464 55.300 -0.055 0.000 0.932 94 M CB 1.480 34.018 32.600 -0.103 0.000 1.606 94 M HN 0.368 nan 8.290 nan 0.000 0.430 95 L N 2.422 123.637 121.223 -0.012 0.000 2.342 95 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 95 L C 0.127 177.001 176.870 0.006 0.000 1.008 95 L CA -1.049 53.790 54.840 -0.001 0.000 0.818 95 L CB 1.768 43.829 42.059 0.004 0.000 1.296 95 L HN 0.597 nan 8.230 nan 0.000 0.427 96 Q N 1.644 121.451 119.800 0.012 0.000 2.332 96 Q HA 0.046 4.386 4.340 -0.000 0.000 0.263 96 Q C -0.713 175.293 176.000 0.009 0.000 0.979 96 Q CA -0.111 55.704 55.803 0.020 0.000 0.885 96 Q CB 1.311 30.061 28.738 0.020 0.000 1.218 96 Q HN 0.414 nan 8.270 nan 0.000 0.405 97 D N 1.327 121.734 120.400 0.011 0.000 2.458 97 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 97 D C -0.983 175.315 176.300 -0.003 0.000 1.146 97 D CA 0.204 54.206 54.000 0.003 0.000 0.877 97 D CB 0.434 41.237 40.800 0.004 0.000 1.176 97 D HN 0.417 nan 8.370 nan 0.000 0.461 98 C N 4.520 123.816 119.300 -0.008 0.000 3.239 98 C HA 0.264 4.724 4.460 -0.000 0.000 0.329 98 C C -1.307 173.676 174.990 -0.012 0.000 1.252 98 C CA -1.039 57.972 59.018 -0.011 0.000 1.323 98 C CB 2.014 29.743 27.740 -0.018 0.000 1.663 98 C HN 0.460 nan 8.230 nan 0.000 0.487 99 P HA -0.171 nan 4.420 nan 0.000 0.218 99 P C 1.154 178.447 177.300 -0.012 0.000 1.146 99 P CA 1.643 64.736 63.100 -0.010 0.000 0.813 99 P CB 0.423 32.117 31.700 -0.010 0.000 0.778 100 K N 0.698 121.085 120.400 -0.021 0.000 1.991 100 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 100 K C 2.303 178.887 176.600 -0.027 0.000 1.045 100 K CA 1.645 57.912 56.287 -0.033 0.000 0.937 100 K CB -1.406 31.064 32.500 -0.051 0.000 0.720 100 K HN -0.055 nan 8.250 nan 0.000 0.438 101 A N 0.704 123.510 122.820 -0.023 0.000 1.917 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 101 A C 2.164 179.750 177.584 0.003 0.000 1.182 101 A CA 2.045 54.076 52.037 -0.011 0.000 0.633 101 A CB -0.514 18.481 19.000 -0.008 0.000 0.819 101 A HN 0.328 nan 8.150 nan 0.000 0.448 102 R N -1.411 119.088 120.500 -0.002 0.000 2.193 102 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 102 R C 2.437 178.746 176.300 0.016 0.000 1.055 102 R CA 0.926 57.026 56.100 0.000 0.000 0.995 102 R CB -0.188 30.106 30.300 -0.009 0.000 0.893 102 R HN 0.599 nan 8.270 nan 0.000 0.459 103 R N 1.093 121.603 120.500 0.018 0.000 2.073 103 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 103 R C 2.012 178.352 176.300 0.066 0.000 1.134 103 R CA 1.874 57.995 56.100 0.035 0.000 0.952 103 R CB -0.092 30.219 30.300 0.019 0.000 0.850 103 R HN 0.226 nan 8.270 nan 0.000 0.433 104 E N -0.127 120.110 120.200 0.063 0.000 2.085 104 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 104 E C 1.820 178.513 176.600 0.154 0.000 0.994 104 E CA 1.729 58.199 56.400 0.116 0.000 0.801 104 E CB 0.077 29.832 29.700 0.092 0.000 0.743 104 E HN 0.237 nan 8.360 nan 0.000 0.453 105 V N 0.890 120.865 119.914 0.101 0.000 2.427 105 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 105 V C 2.384 178.540 176.094 0.102 0.000 1.051 105 V CA 2.056 64.407 62.300 0.085 0.000 1.048 105 V CB -0.532 31.297 31.823 0.010 0.000 0.666 105 V HN 0.303 nan 8.190 nan 0.000 0.456 106 E N 0.576 120.829 120.200 0.088 0.000 2.047 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 106 E C 2.056 178.768 176.600 0.186 0.000 0.987 106 E CA 1.534 58.003 56.400 0.114 0.000 0.799 106 E CB -0.330 29.415 29.700 0.075 0.000 0.752 106 E HN 0.529 nan 8.360 nan 0.000 0.449 107 L N -0.150 121.172 121.223 0.166 0.000 2.072 107 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 107 L C 2.662 179.625 176.870 0.155 0.000 1.079 107 L CA 1.300 56.252 54.840 0.186 0.000 0.752 107 L CB -0.687 41.500 42.059 0.213 0.000 0.906 107 L HN 0.323 nan 8.230 nan 0.000 0.436 108 H N -0.254 118.763 119.070 -0.087 0.000 2.390 108 H HA -0.294 4.262 4.556 -0.000 0.000 0.298 108 H C 1.889 177.067 175.328 -0.251 0.000 1.106 108 H CA 1.728 57.439 56.048 -0.562 0.000 1.297 108 H CB -0.326 29.187 29.762 -0.415 0.000 1.375 108 H HN 0.475 nan 8.280 nan 0.000 0.509 109 W N 1.693 122.924 121.300 -0.115 0.000 2.388 109 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 109 W C 1.811 178.309 176.519 -0.034 0.000 1.212 109 W CA 0.873 58.140 57.345 -0.131 0.000 1.271 109 W CB -0.058 29.345 29.460 -0.095 0.000 1.126 109 W HN 0.166 nan 8.180 nan 0.000 0.535 110 R N 0.189 120.717 120.500 0.047 0.000 2.148 110 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 110 R C 2.272 178.615 176.300 0.072 0.000 1.088 110 R CA 1.275 57.375 56.100 -0.000 0.000 0.985 110 R CB -0.520 29.849 30.300 0.114 0.000 0.880 110 R HN 0.117 nan 8.270 nan 0.000 0.451 111 A N 0.035 122.922 122.820 0.112 0.000 2.132 111 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 111 A C 2.007 179.637 177.584 0.076 0.000 1.154 111 A CA 0.586 52.785 52.037 0.271 0.000 0.753 111 A CB -0.068 19.125 19.000 0.321 0.000 0.826 111 A HN 0.200 nan 8.150 nan 0.000 0.469 112 S N -0.221 115.410 115.700 -0.116 0.000 2.402 112 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 112 S C 2.048 176.505 174.600 -0.239 0.000 1.030 112 S CA 1.811 59.886 58.200 -0.208 0.000 1.003 112 S CB -0.398 62.553 63.200 -0.416 0.000 0.813 112 S HN 0.694 nan 8.310 nan 0.000 0.477 113 Q N 0.016 119.638 119.800 -0.295 0.000 2.029 113 Q HA -0.171 4.169 4.340 -0.000 0.000 0.209 113 Q C 1.530 177.318 176.000 -0.354 0.000 0.999 113 Q CA 1.238 56.847 55.803 -0.323 0.000 0.857 113 Q CB -0.780 27.771 28.738 -0.311 0.000 0.926 113 Q HN 0.687 nan 8.270 nan 0.000 0.415 114 C N 2.619 121.619 119.300 -0.500 0.000 2.563 114 C HA -0.018 4.442 4.460 -0.000 0.000 0.411 114 C C -0.738 174.161 174.990 -0.152 0.000 1.386 114 C CA -1.177 57.593 59.018 -0.414 0.000 1.703 114 C CB 0.410 27.974 27.740 -0.294 0.000 2.596 114 C HN 0.398 nan 8.230 nan 0.000 0.605 115 P HA -0.109 nan 4.420 nan 0.000 0.219 115 P C 0.853 178.078 177.300 -0.125 0.000 1.150 115 P CA 1.680 64.712 63.100 -0.112 0.000 0.814 115 P CB -0.196 31.428 31.700 -0.127 0.000 0.787 116 H N -0.807 118.250 119.070 -0.021 0.000 2.536 116 H HA 0.273 4.829 4.556 -0.000 0.000 0.276 116 H C 0.750 176.098 175.328 0.034 0.000 1.019 116 H CA 0.108 56.156 56.048 0.000 0.000 1.159 116 H CB 0.197 29.957 29.762 -0.003 0.000 1.373 116 H HN 0.211 nan 8.280 nan 0.000 0.584 117 I N 1.055 121.708 120.570 0.139 0.000 2.433 117 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 117 I C 0.269 176.489 176.117 0.172 0.000 1.001 117 I CA -0.763 60.657 61.300 0.200 0.000 1.119 117 I CB 2.949 41.109 38.000 0.268 0.000 1.289 117 I HN -0.187 nan 8.210 nan 0.000 0.438 118 V N 7.135 127.190 119.914 0.234 0.000 2.788 118 V HA 0.010 4.130 4.120 -0.000 0.000 0.307 118 V C 0.427 176.637 176.094 0.194 0.000 1.069 118 V CA 0.278 62.701 62.300 0.205 0.000 1.173 118 V CB 0.805 32.775 31.823 0.244 0.000 0.925 118 V HN 0.797 nan 8.190 nan 0.000 0.492 119 R N 5.923 126.481 120.500 0.098 0.000 2.265 119 R HA 0.476 4.816 4.340 -0.000 0.000 0.319 119 R C -0.445 175.857 176.300 0.003 0.000 1.006 119 R CA -0.619 55.495 56.100 0.023 0.000 0.880 119 R CB 0.724 31.042 30.300 0.029 0.000 1.077 119 R HN 0.796 nan 8.270 nan 0.000 0.454 120 I N 5.455 125.969 120.570 -0.094 0.000 2.416 120 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 120 I C 0.957 177.139 176.117 0.110 0.000 1.051 120 I CA -0.288 60.990 61.300 -0.037 0.000 1.375 120 I CB 1.624 39.583 38.000 -0.069 0.000 1.407 120 I HN 0.597 nan 8.210 nan 0.000 0.516 121 V N 4.997 124.958 119.914 0.077 0.000 2.391 121 V HA 0.028 4.148 4.120 -0.000 0.000 0.237 121 V C 0.074 176.197 176.094 0.048 0.000 1.046 121 V CA 1.260 63.610 62.300 0.083 0.000 1.053 121 V CB -0.171 31.659 31.823 0.012 0.000 0.704 121 V HN 0.716 nan 8.190 nan 0.000 0.475 122 D N -1.367 119.024 120.400 -0.016 0.000 2.547 122 D HA 0.574 5.214 4.640 -0.000 0.000 0.231 122 D C -1.121 175.125 176.300 -0.089 0.000 1.099 122 D CA -0.240 53.719 54.000 -0.068 0.000 0.901 122 D CB 2.580 43.383 40.800 0.004 0.000 1.478 122 D HN -0.059 nan 8.370 nan 0.000 0.471 123 V N 1.823 121.613 119.914 -0.207 0.000 2.407 123 V HA 0.329 4.448 4.120 -0.000 0.000 0.291 123 V C -1.045 174.932 176.094 -0.195 0.000 1.018 123 V CA -0.698 61.515 62.300 -0.145 0.000 0.842 123 V CB 0.522 32.221 31.823 -0.207 0.000 0.996 123 V HN 0.394 nan 8.190 nan 0.000 0.426 124 Y N 2.041 122.269 120.300 -0.121 0.000 2.352 124 Y HA 0.489 5.039 4.550 -0.000 0.000 0.326 124 Y C 0.592 176.447 175.900 -0.075 0.000 1.166 124 Y CA -0.890 57.157 58.100 -0.088 0.000 1.182 124 Y CB 1.385 39.799 38.460 -0.075 0.000 1.216 124 Y HN 0.603 nan 8.280 nan 0.000 0.474 125 E N 3.187 123.429 120.200 0.070 0.000 2.183 125 E HA 0.296 4.645 4.350 -0.000 0.000 0.250 125 E C -1.351 175.292 176.600 0.072 0.000 0.901 125 E CA -0.266 56.161 56.400 0.045 0.000 0.741 125 E CB 0.150 29.848 29.700 -0.003 0.000 1.182 125 E HN 0.829 nan 8.360 nan 0.000 0.425 126 N N 2.801 121.551 118.700 0.084 0.000 2.483 126 N HA 0.327 5.067 4.740 -0.000 0.000 0.285 126 N C -1.011 174.545 175.510 0.077 0.000 1.210 126 N CA -0.909 52.191 53.050 0.083 0.000 0.931 126 N CB 1.091 39.627 38.487 0.080 0.000 1.220 126 N HN 0.265 nan 8.380 nan 0.000 0.542 127 L N 2.125 123.393 121.223 0.076 0.000 2.319 127 L HA 0.285 4.625 4.340 -0.000 0.000 0.280 127 L C -0.748 176.206 176.870 0.140 0.000 1.099 127 L CA 0.170 55.056 54.840 0.076 0.000 0.828 127 L CB -0.609 41.475 42.059 0.041 0.000 1.150 127 L HN 0.586 nan 8.230 nan 0.000 0.442 128 Y N 2.521 122.819 120.300 -0.003 0.000 2.396 128 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 128 Y C 0.469 176.367 175.900 -0.004 0.000 1.034 128 Y CA -0.685 57.412 58.100 -0.006 0.000 1.057 128 Y CB 1.685 40.139 38.460 -0.010 0.000 1.220 128 Y HN 0.739 nan 8.280 nan 0.000 0.440 129 A N 3.853 126.259 122.820 -0.690 0.000 2.745 129 A HA -0.030 4.290 4.320 -0.000 0.000 0.296 129 A C 1.849 179.321 177.584 -0.187 0.000 1.500 129 A CA 1.726 53.492 52.037 -0.453 0.000 0.766 129 A CB -2.164 16.573 19.000 -0.439 0.000 1.030 129 A HN 2.597 nan 8.150 nan 0.000 0.489 130 G N -1.452 107.272 108.800 -0.126 0.000 2.494 130 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.252 130 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.252 130 G C 0.563 175.448 174.900 -0.025 0.000 1.025 130 G CA 1.188 46.253 45.100 -0.058 0.000 0.638 130 G HN 1.236 nan 8.290 nan 0.000 0.544 131 R N 0.908 121.394 120.500 -0.023 0.000 2.734 131 R HA 0.290 4.630 4.340 -0.000 0.000 0.266 131 R C 0.449 176.772 176.300 0.038 0.000 1.044 131 R CA 0.117 56.224 56.100 0.012 0.000 1.128 131 R CB 0.325 30.641 30.300 0.028 0.000 1.010 131 R HN 0.316 nan 8.270 nan 0.000 0.461 132 K N 1.539 121.959 120.400 0.032 0.000 2.249 132 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 132 K C -0.261 176.367 176.600 0.046 0.000 1.033 132 K CA -0.259 56.050 56.287 0.037 0.000 0.946 132 K CB 0.619 33.130 32.500 0.019 0.000 1.005 132 K HN 0.689 nan 8.250 nan 0.000 0.469 133 C N 0.693 120.025 119.300 0.053 0.000 3.241 133 C HA 0.540 5.000 4.460 -0.000 0.000 0.312 133 C C -1.227 173.777 174.990 0.024 0.000 1.350 133 C CA -1.469 57.572 59.018 0.038 0.000 1.415 133 C CB 0.194 27.964 27.740 0.050 0.000 1.770 133 C HN 0.467 nan 8.230 nan 0.000 0.466 134 L N 2.013 123.242 121.223 0.010 0.000 2.257 134 L HA 0.556 4.896 4.340 -0.000 0.000 0.290 134 L C -0.132 176.736 176.870 -0.004 0.000 1.044 134 L CA -0.289 54.554 54.840 0.005 0.000 0.810 134 L CB 0.776 42.833 42.059 -0.004 0.000 1.193 134 L HN 0.638 nan 8.230 nan 0.000 0.425 135 L N 5.456 126.682 121.223 0.006 0.000 2.259 135 L HA 0.435 4.774 4.340 -0.000 0.000 0.288 135 L C -0.046 176.815 176.870 -0.015 0.000 1.051 135 L CA -0.038 54.780 54.840 -0.037 0.000 0.824 135 L CB 0.615 42.617 42.059 -0.095 0.000 1.206 135 L HN 0.426 nan 8.230 nan 0.000 0.429 136 I N 4.415 124.963 120.570 -0.035 0.000 2.287 136 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 136 I C -0.052 176.020 176.117 -0.074 0.000 1.069 136 I CA -0.589 60.692 61.300 -0.031 0.000 1.237 136 I CB 1.099 39.103 38.000 0.008 0.000 1.418 136 I HN 0.239 nan 8.210 nan 0.000 0.481 137 V N 7.838 127.678 119.914 -0.124 0.000 2.397 137 V HA 0.104 4.224 4.120 -0.000 0.000 0.262 137 V C 0.592 176.638 176.094 -0.079 0.000 1.047 137 V CA 0.257 62.426 62.300 -0.218 0.000 1.003 137 V CB 0.115 31.658 31.823 -0.468 0.000 1.037 137 V HN 0.677 nan 8.190 nan 0.000 0.480 138 M N 3.614 123.223 119.600 0.016 0.000 2.527 138 M HA 0.447 4.927 4.480 -0.000 0.000 0.283 138 M C 0.516 176.966 176.300 0.250 0.000 1.188 138 M CA -0.515 54.849 55.300 0.106 0.000 0.941 138 M CB 0.818 33.487 32.600 0.115 0.000 1.498 138 M HN 0.707 nan 8.290 nan 0.000 0.510 139 E N -0.183 120.150 120.200 0.222 0.000 2.366 139 E HA 0.197 4.547 4.350 -0.000 0.000 0.266 139 E C -1.139 175.531 176.600 0.116 0.000 1.051 139 E CA -0.763 55.762 56.400 0.209 0.000 0.884 139 E CB 1.150 30.927 29.700 0.127 0.000 1.006 139 E HN 0.600 nan 8.360 nan 0.000 0.417 140 C N 5.791 125.113 119.300 0.038 0.000 2.289 140 C HA 0.293 4.753 4.460 -0.000 0.000 0.340 140 C C 0.119 175.120 174.990 0.018 0.000 1.152 140 C CA -0.618 58.409 59.018 0.014 0.000 1.650 140 C CB -1.815 25.897 27.740 -0.045 0.000 2.203 140 C HN 0.622 nan 8.230 nan 0.000 0.511 141 L N 6.606 127.854 121.223 0.041 0.000 2.360 141 L HA 0.306 4.646 4.340 -0.000 0.000 0.276 141 L C 0.446 177.345 176.870 0.049 0.000 1.121 141 L CA 0.309 55.178 54.840 0.049 0.000 0.845 141 L CB 0.792 42.885 42.059 0.056 0.000 1.143 141 L HN 0.631 nan 8.230 nan 0.000 0.452 142 D N 1.353 121.786 120.400 0.056 0.000 2.473 142 D HA 0.039 4.679 4.640 -0.000 0.000 0.230 142 D C 2.002 178.346 176.300 0.073 0.000 1.097 142 D CA 0.424 54.456 54.000 0.053 0.000 0.861 142 D CB 0.396 41.218 40.800 0.036 0.000 1.114 142 D HN 0.669 nan 8.370 nan 0.000 0.500 143 G N 0.379 109.246 108.800 0.110 0.000 2.564 143 G HA2 0.167 4.127 3.960 -0.000 0.000 0.217 143 G HA3 0.167 4.127 3.960 -0.000 0.000 0.217 143 G C 1.053 176.053 174.900 0.166 0.000 1.120 143 G CA 0.848 46.029 45.100 0.136 0.000 0.752 143 G HN 0.576 nan 8.290 nan 0.000 0.558 144 G N -0.569 108.314 108.800 0.137 0.000 2.796 144 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 144 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 144 G C -0.185 174.791 174.900 0.127 0.000 1.381 144 G CA -0.192 44.973 45.100 0.109 0.000 0.867 144 G HN 0.537 nan 8.290 nan 0.000 0.552 145 E N -0.528 119.714 120.200 0.071 0.000 2.408 145 E HA 0.297 4.647 4.350 -0.000 0.000 0.259 145 E C 1.615 178.227 176.600 0.020 0.000 1.110 145 E CA -0.164 56.239 56.400 0.004 0.000 0.929 145 E CB 1.000 30.694 29.700 -0.010 0.000 0.971 145 E HN 0.591 nan 8.360 nan 0.000 0.438 146 L N 1.483 122.611 121.223 -0.158 0.000 2.012 146 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 146 L C 1.726 178.592 176.870 -0.007 0.000 1.073 146 L CA 1.841 56.586 54.840 -0.158 0.000 0.748 146 L CB -0.302 41.478 42.059 -0.463 0.000 0.891 146 L HN 0.622 nan 8.230 nan 0.000 0.431 147 F N -1.621 118.336 119.950 0.011 0.000 2.293 147 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 147 F C 2.764 178.554 175.800 -0.016 0.000 1.089 147 F CA 0.583 58.565 58.000 -0.029 0.000 1.377 147 F CB -0.394 38.589 39.000 -0.027 0.000 1.051 147 F HN 0.185 nan 8.300 nan 0.000 0.511 148 S N 0.333 116.141 115.700 0.180 0.000 2.399 148 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 148 S C 2.280 176.931 174.600 0.086 0.000 1.022 148 S CA 1.021 59.289 58.200 0.113 0.000 0.983 148 S CB -0.148 63.105 63.200 0.089 0.000 0.803 148 S HN 0.203 nan 8.310 nan 0.000 0.480 149 R N 0.402 120.965 120.500 0.104 0.000 2.055 149 R HA 0.181 4.521 4.340 -0.000 0.000 0.226 149 R C 2.335 178.649 176.300 0.024 0.000 1.135 149 R CA 1.304 57.441 56.100 0.062 0.000 0.959 149 R CB -0.775 29.578 30.300 0.088 0.000 0.854 149 R HN 0.497 nan 8.270 nan 0.000 0.431 150 I N 1.836 122.419 120.570 0.021 0.000 2.286 150 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 150 I C 2.666 178.729 176.117 -0.090 0.000 1.115 150 I CA 1.426 62.668 61.300 -0.098 0.000 1.392 150 I CB -0.356 37.467 38.000 -0.295 0.000 1.065 150 I HN 0.297 nan 8.210 nan 0.000 0.418 151 Q N 0.211 119.987 119.800 -0.040 0.000 2.119 151 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 151 Q C 0.809 176.802 176.000 -0.011 0.000 0.972 151 Q CA 1.459 57.243 55.803 -0.031 0.000 0.847 151 Q CB -0.219 28.514 28.738 -0.008 0.000 0.903 151 Q HN 0.381 nan 8.270 nan 0.000 0.433 152 D N 1.422 121.822 120.400 -0.000 0.000 2.336 152 D HA 0.050 4.690 4.640 -0.000 0.000 0.228 152 D C -0.408 175.892 176.300 -0.000 0.000 1.120 152 D CA 0.078 54.079 54.000 0.003 0.000 0.839 152 D CB 0.277 41.083 40.800 0.009 0.000 0.932 152 D HN 0.395 nan 8.370 nan 0.000 0.509 153 R N -0.263 120.237 120.500 -0.000 0.000 2.575 153 R HA 0.620 4.960 4.340 -0.000 0.000 0.281 153 R C 0.285 176.596 176.300 0.019 0.000 1.272 153 R CA -0.727 55.379 56.100 0.009 0.000 1.417 153 R CB 0.861 31.172 30.300 0.018 0.000 1.121 153 R HN -0.170 nan 8.270 nan 0.000 0.583 154 G N 0.377 109.186 108.800 0.014 0.000 2.498 154 G HA2 0.308 4.268 3.960 -0.000 0.000 0.312 154 G HA3 0.308 4.268 3.960 -0.000 0.000 0.312 154 G C -0.922 173.987 174.900 0.015 0.000 1.230 154 G CA -0.801 44.309 45.100 0.018 0.000 0.968 154 G HN 0.399 nan 8.290 nan 0.000 0.481 155 D N 0.702 121.112 120.400 0.017 0.000 3.060 155 D HA 0.178 4.818 4.640 -0.000 0.000 0.245 155 D C 0.396 176.715 176.300 0.032 0.000 1.274 155 D CA -0.012 54.002 54.000 0.024 0.000 0.864 155 D CB 0.663 41.475 40.800 0.021 0.000 1.073 155 D HN 0.159 nan 8.370 nan 0.000 0.473 156 Q N 0.831 120.654 119.800 0.038 0.000 2.242 156 Q HA 0.199 4.539 4.340 -0.000 0.000 0.284 156 Q C 0.196 176.242 176.000 0.076 0.000 1.130 156 Q CA 0.039 55.873 55.803 0.050 0.000 0.940 156 Q CB 0.458 29.233 28.738 0.062 0.000 1.146 156 Q HN 0.251 nan 8.270 nan 0.000 0.388 157 A N 4.420 127.271 122.820 0.052 0.000 2.535 157 A HA 0.045 4.365 4.320 -0.000 0.000 0.290 157 A C -0.476 177.153 177.584 0.075 0.000 1.270 157 A CA -0.253 51.815 52.037 0.052 0.000 0.937 157 A CB -0.768 18.237 19.000 0.009 0.000 1.096 157 A HN 0.664 nan 8.150 nan 0.000 0.534 158 F N 4.242 124.171 119.950 -0.035 0.000 2.590 158 F HA 0.256 4.783 4.527 -0.000 0.000 0.389 158 F C 1.225 176.991 175.800 -0.056 0.000 1.049 158 F CA 1.019 58.998 58.000 -0.035 0.000 1.199 158 F CB 0.521 39.504 39.000 -0.028 0.000 1.058 158 F HN 0.604 nan 8.300 nan 0.000 0.556 159 T N 1.525 115.767 114.554 -0.520 0.000 2.929 159 T HA 0.267 4.617 4.350 -0.000 0.000 0.284 159 T C 0.464 174.876 174.700 -0.480 0.000 1.014 159 T CA -0.518 61.357 62.100 -0.375 0.000 1.051 159 T CB 1.429 70.141 68.868 -0.259 0.000 1.028 159 T HN 0.716 nan 8.240 nan 0.000 0.485 160 E N 0.426 120.488 120.200 -0.229 0.000 2.382 160 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 160 E C 1.568 178.108 176.600 -0.100 0.000 1.125 160 E CA -0.076 56.283 56.400 -0.068 0.000 0.929 160 E CB -0.032 29.718 29.700 0.083 0.000 1.053 160 E HN 0.701 nan 8.360 nan 0.000 0.475 161 R N 0.610 120.964 120.500 -0.244 0.000 2.195 161 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 161 R C 1.602 177.719 176.300 -0.305 0.000 0.990 161 R CA 0.591 56.528 56.100 -0.272 0.000 1.048 161 R CB 0.315 30.488 30.300 -0.212 0.000 0.997 161 R HN 0.174 nan 8.270 nan 0.000 0.502 162 E N 0.385 120.343 120.200 -0.404 0.000 2.072 162 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 162 E C 1.937 178.387 176.600 -0.251 0.000 0.982 162 E CA 0.981 57.148 56.400 -0.388 0.000 0.803 162 E CB -0.065 29.232 29.700 -0.671 0.000 0.755 162 E HN 0.412 nan 8.360 nan 0.000 0.453 163 A N 1.345 123.967 122.820 -0.330 0.000 1.873 163 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 163 A C 2.330 179.987 177.584 0.122 0.000 1.193 163 A CA 2.095 54.218 52.037 0.142 0.000 0.629 163 A CB -0.797 18.359 19.000 0.259 0.000 0.826 163 A HN 0.239 nan 8.150 nan 0.000 0.447 164 S N -0.766 114.799 115.700 -0.225 0.000 2.368 164 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 164 S C 1.884 176.231 174.600 -0.423 0.000 1.029 164 S CA 1.620 59.295 58.200 -0.876 0.000 0.988 164 S CB -0.389 61.837 63.200 -1.624 0.000 0.838 164 S HN 0.646 nan 8.310 nan 0.000 0.462 165 E N 0.739 120.776 120.200 -0.271 0.000 2.005 165 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 165 E C 2.071 178.651 176.600 -0.033 0.000 1.010 165 E CA 1.683 58.000 56.400 -0.138 0.000 0.825 165 E CB -0.417 29.228 29.700 -0.091 0.000 0.769 165 E HN 0.514 nan 8.360 nan 0.000 0.456 166 I N 0.782 121.378 120.570 0.044 0.000 2.103 166 I HA -0.402 3.768 4.170 -0.000 0.000 0.241 166 I C 2.578 178.747 176.117 0.087 0.000 1.036 166 I CA 1.199 62.566 61.300 0.111 0.000 1.300 166 I CB -0.317 37.810 38.000 0.213 0.000 1.010 166 I HN 0.251 nan 8.210 nan 0.000 0.406 167 M N 0.178 119.859 119.600 0.135 0.000 2.065 167 M HA -0.259 4.220 4.480 -0.000 0.000 0.259 167 M C 2.313 178.713 176.300 0.168 0.000 1.069 167 M CA 1.913 57.336 55.300 0.204 0.000 1.110 167 M CB -1.320 31.518 32.600 0.397 0.000 1.328 167 M HN 0.169 nan 8.290 nan 0.000 0.405 168 K N 0.282 120.733 120.400 0.086 0.000 2.052 168 K HA -0.220 4.100 4.320 -0.000 0.000 0.215 168 K C 2.195 178.772 176.600 -0.037 0.000 1.053 168 K CA 2.566 58.873 56.287 0.034 0.000 0.934 168 K CB -0.625 31.837 32.500 -0.063 0.000 0.717 168 K HN 0.220 nan 8.250 nan 0.000 0.450 169 S N -0.066 115.587 115.700 -0.079 0.000 2.381 169 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 169 S C 1.904 176.291 174.600 -0.356 0.000 1.052 169 S CA 1.908 59.966 58.200 -0.237 0.000 1.068 169 S CB -0.421 62.777 63.200 -0.003 0.000 0.918 169 S HN 0.428 nan 8.310 nan 0.000 0.448 170 I N 0.863 121.350 120.570 -0.139 0.000 2.353 170 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 170 I C 2.717 178.749 176.117 -0.142 0.000 1.119 170 I CA 0.993 62.212 61.300 -0.136 0.000 1.417 170 I CB -0.902 37.041 38.000 -0.096 0.000 1.078 170 I HN 0.463 nan 8.210 nan 0.000 0.421 171 G N 0.401 109.169 108.800 -0.054 0.000 2.470 171 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 171 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 171 G C 1.496 176.372 174.900 -0.039 0.000 1.121 171 G CA 0.408 45.496 45.100 -0.020 0.000 0.766 171 G HN 0.424 nan 8.290 nan 0.000 0.553 172 E N 0.254 120.391 120.200 -0.106 0.000 2.112 172 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 172 E C 2.897 179.476 176.600 -0.036 0.000 0.979 172 E CA 0.528 56.873 56.400 -0.091 0.000 0.814 172 E CB -0.064 29.509 29.700 -0.211 0.000 0.762 172 E HN 0.397 nan 8.360 nan 0.000 0.460 173 A N 1.394 124.166 122.820 -0.080 0.000 1.902 173 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 173 A C 2.050 179.651 177.584 0.028 0.000 1.181 173 A CA 1.019 53.080 52.037 0.040 0.000 0.623 173 A CB -0.279 18.733 19.000 0.021 0.000 0.818 173 A HN 0.109 nan 8.150 nan 0.000 0.443 174 I N -0.148 120.357 120.570 -0.108 0.000 2.500 174 I HA -0.165 4.005 4.170 -0.000 0.000 0.252 174 I C 2.497 178.430 176.117 -0.307 0.000 1.142 174 I CA 1.521 62.663 61.300 -0.263 0.000 1.451 174 I CB -1.411 36.350 38.000 -0.398 0.000 1.093 174 I HN 0.587 nan 8.210 nan 0.000 0.430 175 Q N 0.236 119.965 119.800 -0.120 0.000 2.079 175 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 175 Q C 2.455 178.498 176.000 0.072 0.000 0.974 175 Q CA 1.540 57.332 55.803 -0.019 0.000 0.840 175 Q CB -0.281 28.486 28.738 0.050 0.000 0.898 175 Q HN 0.453 nan 8.270 nan 0.000 0.430 176 Y N 0.827 121.142 120.300 0.024 0.000 2.145 176 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 176 Y C 1.745 177.707 175.900 0.103 0.000 1.145 176 Y CA 1.609 59.746 58.100 0.063 0.000 1.148 176 Y CB -0.298 38.200 38.460 0.063 0.000 0.981 176 Y HN 0.115 nan 8.280 nan 0.000 0.507 177 L N -0.619 120.639 121.223 0.058 0.000 1.990 177 L HA -0.339 4.000 4.340 -0.000 0.000 0.213 177 L C 2.509 179.439 176.870 0.102 0.000 1.072 177 L CA 2.092 56.981 54.840 0.081 0.000 0.755 177 L CB -0.832 41.370 42.059 0.238 0.000 0.889 177 L HN 0.389 nan 8.230 nan 0.000 0.432 178 H N -1.403 117.654 119.070 -0.023 0.000 2.457 178 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 178 H C 2.502 177.801 175.328 -0.049 0.000 1.064 178 H CA 1.047 57.089 56.048 -0.010 0.000 1.330 178 H CB 0.192 29.971 29.762 0.029 0.000 1.395 178 H HN 0.437 nan 8.280 nan 0.000 0.541 179 S N 1.359 117.073 115.700 0.025 0.000 2.436 179 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 179 S C 1.805 176.337 174.600 -0.112 0.000 1.014 179 S CA 0.666 58.844 58.200 -0.037 0.000 0.950 179 S CB -0.505 62.671 63.200 -0.041 0.000 0.784 179 S HN 0.562 nan 8.310 nan 0.000 0.504 180 I N -1.501 118.934 120.570 -0.226 0.000 3.855 180 I HA 0.453 4.622 4.170 -0.000 0.000 0.327 180 I C -0.219 175.854 176.117 -0.073 0.000 1.359 180 I CA -0.353 60.840 61.300 -0.179 0.000 1.142 180 I CB -1.237 36.584 38.000 -0.299 0.000 1.041 180 I HN 0.144 nan 8.210 nan 0.000 0.403 181 N N 1.333 120.010 118.700 -0.039 0.000 2.815 181 N HA -0.106 4.634 4.740 -0.000 0.000 0.249 181 N C -0.723 174.790 175.510 0.006 0.000 1.114 181 N CA 0.473 53.511 53.050 -0.020 0.000 0.717 181 N CB -1.029 37.446 38.487 -0.019 0.000 1.074 181 N HN 0.505 nan 8.380 nan 0.000 0.555 182 I N 0.456 121.056 120.570 0.050 0.000 2.410 182 I HA 0.561 4.731 4.170 -0.000 0.000 0.286 182 I C 0.231 176.446 176.117 0.163 0.000 1.009 182 I CA -0.800 60.565 61.300 0.108 0.000 1.111 182 I CB 1.640 39.741 38.000 0.167 0.000 1.262 182 I HN 0.095 nan 8.210 nan 0.000 0.443 183 A N 5.002 127.878 122.820 0.093 0.000 2.309 183 A HA 0.274 4.593 4.320 -0.000 0.000 0.298 183 A C 0.717 178.388 177.584 0.145 0.000 1.165 183 A CA -0.298 51.816 52.037 0.128 0.000 0.821 183 A CB 0.359 19.380 19.000 0.036 0.000 1.102 183 A HN 0.887 nan 8.150 nan 0.000 0.500 184 H N 2.221 121.332 119.070 0.067 0.000 2.355 184 H HA -0.008 4.548 4.556 -0.000 0.000 0.303 184 H C 0.539 175.838 175.328 -0.048 0.000 1.061 184 H CA 1.719 57.718 56.048 -0.082 0.000 1.368 184 H CB 0.059 29.710 29.762 -0.186 0.000 1.412 184 H HN 0.904 nan 8.280 nan 0.000 0.523 185 R N -0.188 120.385 120.500 0.122 0.000 3.977 185 R HA -0.190 4.150 4.340 -0.000 0.000 0.428 185 R C -0.530 175.743 176.300 -0.045 0.000 1.079 185 R CA 1.212 57.337 56.100 0.040 0.000 1.269 185 R CB -1.802 28.524 30.300 0.044 0.000 1.856 185 R HN 0.378 nan 8.270 nan 0.000 0.551 186 D N 0.090 120.553 120.400 0.105 0.000 3.007 186 D HA 0.151 4.791 4.640 -0.000 0.000 0.363 186 D C -0.842 175.564 176.300 0.177 0.000 1.474 186 D CA -0.134 53.846 54.000 -0.033 0.000 0.767 186 D CB 0.798 41.452 40.800 -0.242 0.000 1.227 186 D HN -0.022 nan 8.370 nan 0.000 0.471 187 V N 3.364 123.332 119.914 0.089 0.000 2.326 187 V HA 0.228 4.348 4.120 -0.000 0.000 0.249 187 V C 0.485 176.520 176.094 -0.098 0.000 1.114 187 V CA 0.222 62.419 62.300 -0.173 0.000 1.028 187 V CB -0.167 31.521 31.823 -0.225 0.000 1.170 187 V HN 0.199 nan 8.190 nan 0.000 0.494 188 K N 4.297 124.640 120.400 -0.095 0.000 2.433 188 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 188 K C -2.650 173.887 176.600 -0.106 0.000 1.015 188 K CA -1.980 54.270 56.287 -0.061 0.000 0.860 188 K CB 1.747 34.231 32.500 -0.027 0.000 1.359 188 K HN -0.043 nan 8.250 nan 0.000 0.452 189 P HA -0.256 nan 4.420 nan 0.000 0.216 189 P C 0.709 177.897 177.300 -0.187 0.000 1.154 189 P CA 1.593 64.542 63.100 -0.252 0.000 0.865 189 P CB 0.061 31.685 31.700 -0.127 0.000 0.789 190 E N -1.394 118.761 120.200 -0.074 0.000 2.478 190 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 190 E C 0.628 177.202 176.600 -0.043 0.000 1.046 190 E CA 0.785 57.161 56.400 -0.041 0.000 0.870 190 E CB -0.997 28.706 29.700 0.005 0.000 0.818 190 E HN 0.328 nan 8.360 nan 0.000 0.527 191 N N 0.505 119.163 118.700 -0.069 0.000 2.235 191 N HA 0.195 4.935 4.740 -0.000 0.000 0.209 191 N C -0.422 175.020 175.510 -0.113 0.000 1.122 191 N CA 0.079 53.095 53.050 -0.056 0.000 0.845 191 N CB 0.726 39.194 38.487 -0.032 0.000 1.004 191 N HN 0.151 nan 8.380 nan 0.000 0.499 192 L N 1.646 122.771 121.223 -0.163 0.000 2.316 192 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 192 L C -0.600 176.135 176.870 -0.225 0.000 1.006 192 L CA -0.681 54.031 54.840 -0.214 0.000 0.836 192 L CB 0.953 42.840 42.059 -0.287 0.000 1.221 192 L HN -0.127 nan 8.230 nan 0.000 0.418 193 L N -0.380 120.727 121.223 -0.193 0.000 2.403 193 L HA 0.655 4.995 4.340 -0.000 0.000 0.253 193 L C -1.335 175.430 176.870 -0.176 0.000 1.045 193 L CA -1.119 53.616 54.840 -0.174 0.000 0.845 193 L CB 1.549 43.587 42.059 -0.035 0.000 1.447 193 L HN 0.114 nan 8.230 nan 0.000 0.411 194 Y N -0.327 119.972 120.300 -0.001 0.000 2.376 194 Y HA 0.374 4.924 4.550 -0.000 0.000 0.325 194 Y C 1.766 177.668 175.900 0.004 0.000 1.199 194 Y CA 0.354 58.456 58.100 0.004 0.000 1.206 194 Y CB 1.954 40.416 38.460 0.004 0.000 1.229 194 Y HN 0.853 nan 8.280 nan 0.000 0.480 195 T N -1.902 112.766 114.554 0.190 0.000 2.614 195 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 195 T C 0.752 175.500 174.700 0.078 0.000 1.055 195 T CA 1.264 63.421 62.100 0.096 0.000 1.162 195 T CB -0.550 68.355 68.868 0.061 0.000 0.863 195 T HN 0.559 nan 8.240 nan 0.000 0.414 196 S N -0.403 115.339 115.700 0.071 0.000 2.806 196 S HA 0.694 5.164 4.470 -0.000 0.000 0.315 196 S C 0.361 174.967 174.600 0.009 0.000 1.127 196 S CA -1.015 57.203 58.200 0.031 0.000 0.918 196 S CB 1.992 65.197 63.200 0.009 0.000 1.240 196 S HN 0.063 nan 8.310 nan 0.000 0.552 197 K N 0.242 120.637 120.400 -0.008 0.000 2.418 197 K HA 0.280 4.600 4.320 -0.000 0.000 0.195 197 K C 0.558 177.125 176.600 -0.056 0.000 1.035 197 K CA 0.134 56.402 56.287 -0.031 0.000 1.003 197 K CB -0.252 32.239 32.500 -0.015 0.000 0.793 197 K HN 0.498 nan 8.250 nan 0.000 0.494 198 R N 0.903 121.376 120.500 -0.045 0.000 2.811 198 R HA -0.025 4.315 4.340 -0.000 0.000 0.265 198 R C -1.633 174.619 176.300 -0.080 0.000 1.026 198 R CA -0.699 55.372 56.100 -0.048 0.000 1.142 198 R CB -0.139 30.143 30.300 -0.031 0.000 1.027 198 R HN 0.031 nan 8.270 nan 0.000 0.465 199 P HA -0.083 nan 4.420 nan 0.000 0.234 199 P C -0.322 176.934 177.300 -0.075 0.000 1.167 199 P CA 1.127 64.180 63.100 -0.078 0.000 0.763 199 P CB 0.235 31.907 31.700 -0.048 0.000 0.835 200 N N -1.019 117.648 118.700 -0.055 0.000 2.171 200 N HA 0.163 4.903 4.740 -0.000 0.000 0.212 200 N C 0.536 176.042 175.510 -0.006 0.000 1.184 200 N CA -0.356 52.678 53.050 -0.026 0.000 0.888 200 N CB -0.242 38.236 38.487 -0.015 0.000 1.038 200 N HN -0.066 nan 8.380 nan 0.000 0.517 201 A N 1.405 124.209 122.820 -0.027 0.000 2.555 201 A HA 0.288 4.608 4.320 -0.000 0.000 0.233 201 A C 0.382 178.074 177.584 0.180 0.000 1.060 201 A CA -0.238 51.825 52.037 0.043 0.000 0.759 201 A CB -0.146 18.867 19.000 0.021 0.000 0.995 201 A HN 0.465 nan 8.150 nan 0.000 0.506 202 I N 1.372 122.050 120.570 0.181 0.000 2.488 202 I HA 0.614 4.783 4.170 -0.000 0.000 0.299 202 I C -0.541 175.671 176.117 0.157 0.000 0.984 202 I CA -0.766 60.627 61.300 0.155 0.000 1.250 202 I CB 1.303 39.291 38.000 -0.020 0.000 1.389 202 I HN 0.548 nan 8.210 nan 0.000 0.488 203 L N 7.152 128.394 121.223 0.032 0.000 2.312 203 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 203 L C -0.763 176.060 176.870 -0.078 0.000 1.070 203 L CA 0.180 54.868 54.840 -0.255 0.000 0.805 203 L CB 0.516 42.335 42.059 -0.400 0.000 1.174 203 L HN 0.688 nan 8.230 nan 0.000 0.434 204 K N 4.566 124.902 120.400 -0.107 0.000 2.482 204 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 204 K C -1.527 175.067 176.600 -0.011 0.000 0.936 204 K CA -0.996 55.286 56.287 -0.007 0.000 0.791 204 K CB 2.288 34.800 32.500 0.019 0.000 1.213 204 K HN 0.394 nan 8.250 nan 0.000 0.428 205 L N 2.657 123.895 121.223 0.025 0.000 2.416 205 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 205 L C -0.171 176.779 176.870 0.133 0.000 1.161 205 L CA 1.000 55.828 54.840 -0.019 0.000 0.845 205 L CB 0.725 42.724 42.059 -0.101 0.000 1.119 205 L HN 0.843 nan 8.230 nan 0.000 0.464 206 T N 0.313 114.924 114.554 0.096 0.000 2.864 206 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 206 T C -1.179 173.645 174.700 0.206 0.000 1.082 206 T CA -0.881 61.345 62.100 0.209 0.000 1.009 206 T CB 1.375 70.326 68.868 0.139 0.000 1.234 206 T HN 0.649 nan 8.240 nan 0.000 0.526 207 D N 0.066 120.609 120.400 0.237 0.000 4.844 207 D HA -0.141 4.499 4.640 -0.000 0.000 0.239 207 D C -1.256 175.068 176.300 0.040 0.000 1.115 207 D CA 0.401 54.508 54.000 0.178 0.000 1.241 207 D CB -0.655 40.230 40.800 0.142 0.000 0.748 207 D HN 0.549 nan 8.370 nan 0.000 0.368 208 F N 0.463 120.336 119.950 -0.128 0.000 2.923 208 F HA 0.314 4.841 4.527 -0.000 0.000 0.314 208 F C 1.933 177.671 175.800 -0.103 0.000 1.196 208 F CA -0.175 57.713 58.000 -0.186 0.000 1.320 208 F CB 0.950 39.828 39.000 -0.203 0.000 0.953 208 F HN 0.393 nan 8.300 nan 0.000 0.505 209 G N -1.205 107.611 108.800 0.027 0.000 2.920 209 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.208 209 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.208 209 G C 0.888 175.556 174.900 -0.386 0.000 1.159 209 G CA 0.407 45.427 45.100 -0.134 0.000 0.784 209 G HN 0.344 nan 8.290 nan 0.000 0.535 210 F N 0.502 120.368 119.950 -0.139 0.000 2.746 210 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 210 F C 1.452 177.169 175.800 -0.139 0.000 1.097 210 F CA -1.044 56.879 58.000 -0.129 0.000 1.195 210 F CB 0.521 39.434 39.000 -0.145 0.000 1.056 210 F HN 0.098 nan 8.300 nan 0.000 0.562 211 A N 1.548 124.352 122.820 -0.026 0.000 2.477 211 A HA 0.421 4.741 4.320 -0.000 0.000 0.246 211 A C 0.254 177.869 177.584 0.050 0.000 1.078 211 A CA 0.155 52.188 52.037 -0.007 0.000 0.770 211 A CB 0.202 19.255 19.000 0.089 0.000 1.011 211 A HN 0.231 nan 8.150 nan 0.000 0.494 212 K N 1.736 122.170 120.400 0.056 0.000 2.426 212 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 212 K C -0.839 175.792 176.600 0.052 0.000 0.941 212 K CA -0.636 55.681 56.287 0.050 0.000 0.808 212 K CB 2.239 34.762 32.500 0.038 0.000 1.265 212 K HN 0.830 nan 8.250 nan 0.000 0.432 213 E N 1.322 121.548 120.200 0.043 0.000 2.316 213 E HA -0.004 4.346 4.350 -0.000 0.000 0.275 213 E C 0.832 177.438 176.600 0.011 0.000 1.029 213 E CA 0.063 56.482 56.400 0.031 0.000 0.871 213 E CB 0.986 30.703 29.700 0.029 0.000 1.022 213 E HN 0.659 nan 8.360 nan 0.000 0.418 214 T N -0.447 114.103 114.554 -0.007 0.000 2.809 214 T HA -0.107 4.243 4.350 -0.000 0.000 0.260 214 T C 1.310 175.993 174.700 -0.029 0.000 1.039 214 T CA 0.563 62.647 62.100 -0.027 0.000 1.141 214 T CB -0.003 68.828 68.868 -0.062 0.000 0.869 214 T HN 0.380 nan 8.240 nan 0.000 0.437 215 T N 1.859 116.398 114.554 -0.026 0.000 2.913 215 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 215 T C 0.023 174.714 174.700 -0.014 0.000 1.029 215 T CA -0.421 61.665 62.100 -0.024 0.000 1.104 215 T CB 0.896 69.751 68.868 -0.020 0.000 0.964 215 T HN 0.401 nan 8.240 nan 0.000 0.532 231 A N 2.415 125.233 122.820 -0.003 0.000 2.531 231 A HA 0.455 4.774 4.320 -0.000 0.000 0.236 231 A C -1.338 176.240 177.584 -0.011 0.000 1.062 231 A CA 0.153 52.187 52.037 -0.005 0.000 0.760 231 A CB -0.214 18.782 19.000 -0.006 0.000 0.995 231 A HN 0.719 nan 8.150 nan 0.000 0.501 232 P HA -0.225 nan 4.420 nan 0.000 0.218 232 P C 0.693 177.973 177.300 -0.034 0.000 1.148 232 P CA 1.674 64.762 63.100 -0.020 0.000 0.822 232 P CB -0.139 31.550 31.700 -0.018 0.000 0.784 233 E N -0.179 120.000 120.200 -0.036 0.000 2.492 233 E HA -0.074 4.276 4.350 -0.000 0.000 0.204 233 E C 1.064 177.642 176.600 -0.036 0.000 1.073 233 E CA 0.662 57.035 56.400 -0.045 0.000 0.887 233 E CB -0.735 28.943 29.700 -0.036 0.000 0.813 233 E HN 0.161 nan 8.360 nan 0.000 0.562 234 V N 0.615 120.513 119.914 -0.027 0.000 3.346 234 V HA 0.134 4.254 4.120 -0.000 0.000 0.309 234 V C 0.404 176.486 176.094 -0.020 0.000 1.457 234 V CA -0.156 62.131 62.300 -0.022 0.000 1.069 234 V CB 0.097 31.911 31.823 -0.014 0.000 0.944 234 V HN 0.219 nan 8.190 nan 0.000 0.449 241 D N 0.438 120.948 120.400 0.184 0.000 2.097 241 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 241 D C 1.385 177.718 176.300 0.054 0.000 0.989 241 D CA 1.901 55.946 54.000 0.075 0.000 0.827 241 D CB 0.030 40.865 40.800 0.059 0.000 0.966 241 D HN 0.570 nan 8.370 nan 0.000 0.456 242 K N 0.580 121.049 120.400 0.116 0.000 2.057 242 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 242 K C 2.227 178.877 176.600 0.084 0.000 1.050 242 K CA 1.275 57.533 56.287 -0.050 0.000 0.935 242 K CB 0.094 32.519 32.500 -0.124 0.000 0.715 242 K HN 0.063 nan 8.250 nan 0.000 0.439 243 S N 0.148 115.789 115.700 -0.098 0.000 2.447 243 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 243 S C 2.203 176.748 174.600 -0.091 0.000 1.006 243 S CA 0.920 58.992 58.200 -0.215 0.000 0.957 243 S CB -0.722 62.025 63.200 -0.755 0.000 0.773 243 S HN 0.399 nan 8.310 nan 0.000 0.507 244 C N 2.309 121.557 119.300 -0.087 0.000 2.429 244 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 244 C C 2.331 177.375 174.990 0.091 0.000 1.262 244 C CA 1.188 60.195 59.018 -0.019 0.000 1.733 244 C CB -1.443 26.272 27.740 -0.041 0.000 2.010 244 C HN 0.525 nan 8.230 nan 0.000 0.483 245 D N 0.208 120.677 120.400 0.115 0.000 2.182 245 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 245 D C 2.154 178.479 176.300 0.042 0.000 0.986 245 D CA 1.228 55.297 54.000 0.115 0.000 0.847 245 D CB -0.268 40.678 40.800 0.244 0.000 0.942 245 D HN 0.409 nan 8.370 nan 0.000 0.467 246 M N -0.941 118.701 119.600 0.070 0.000 2.236 246 M HA -0.056 4.423 4.480 -0.000 0.000 0.266 246 M C 2.087 178.408 176.300 0.035 0.000 1.070 246 M CA 0.522 55.821 55.300 -0.002 0.000 1.137 246 M CB -1.145 31.486 32.600 0.051 0.000 1.378 246 M HN 0.302 nan 8.290 nan 0.000 0.426 247 W N 1.454 122.711 121.300 -0.072 0.000 2.355 247 W HA -0.171 4.488 4.660 -0.000 0.000 0.309 247 W C 1.885 178.371 176.519 -0.055 0.000 1.206 247 W CA 1.764 59.074 57.345 -0.058 0.000 1.284 247 W CB -0.554 28.865 29.460 -0.068 0.000 1.145 247 W HN 0.183 nan 8.180 nan 0.000 0.502 248 S N 1.474 117.257 115.700 0.137 0.000 2.370 248 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 248 S C 1.755 176.286 174.600 -0.114 0.000 1.033 248 S CA 1.667 59.876 58.200 0.015 0.000 1.011 248 S CB -0.715 62.511 63.200 0.043 0.000 0.852 248 S HN 0.138 nan 8.310 nan 0.000 0.457 249 L N 1.596 122.735 121.223 -0.140 0.000 2.046 249 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 249 L C 2.543 179.338 176.870 -0.125 0.000 1.077 249 L CA 1.863 56.595 54.840 -0.180 0.000 0.747 249 L CB -1.522 40.311 42.059 -0.377 0.000 0.896 249 L HN 0.384 nan 8.230 nan 0.000 0.432 250 G N -1.548 107.145 108.800 -0.179 0.000 2.442 250 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 250 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 250 G C 1.629 176.395 174.900 -0.223 0.000 1.141 250 G CA 1.089 46.076 45.100 -0.188 0.000 0.763 250 G HN 0.299 nan 8.290 nan 0.000 0.554 251 V N 1.008 120.718 119.914 -0.340 0.000 2.270 251 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 251 V C 2.781 178.883 176.094 0.014 0.000 1.043 251 V CA 1.421 63.573 62.300 -0.247 0.000 1.014 251 V CB -0.373 31.301 31.823 -0.248 0.000 0.645 251 V HN 0.382 nan 8.190 nan 0.000 0.447 252 I N -0.429 120.170 120.570 0.048 0.000 2.127 252 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 252 I C 2.568 178.826 176.117 0.235 0.000 1.075 252 I CA 2.393 63.805 61.300 0.187 0.000 1.334 252 I CB -0.373 37.679 38.000 0.087 0.000 1.040 252 I HN 0.363 nan 8.210 nan 0.000 0.405 253 M N 0.247 119.950 119.600 0.172 0.000 2.110 253 M HA -0.359 4.121 4.480 -0.000 0.000 0.257 253 M C 2.509 178.945 176.300 0.226 0.000 1.071 253 M CA 2.260 57.684 55.300 0.208 0.000 1.096 253 M CB -0.602 32.105 32.600 0.178 0.000 1.300 253 M HN 0.216 nan 8.290 nan 0.000 0.411 254 Y N 0.993 121.359 120.300 0.109 0.000 2.069 254 Y HA -0.303 4.247 4.550 -0.000 0.000 0.278 254 Y C 1.913 177.896 175.900 0.139 0.000 1.175 254 Y CA 2.598 60.839 58.100 0.234 0.000 1.134 254 Y CB -0.462 38.010 38.460 0.020 0.000 0.965 254 Y HN 0.346 nan 8.280 nan 0.000 0.498 255 I N -0.355 120.370 120.570 0.258 0.000 2.208 255 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 255 I C 2.440 178.452 176.117 -0.175 0.000 1.097 255 I CA 1.407 62.686 61.300 -0.034 0.000 1.363 255 I CB -0.592 37.325 38.000 -0.140 0.000 1.051 255 I HN 0.285 nan 8.210 nan 0.000 0.413 256 L N 0.298 121.548 121.223 0.046 0.000 2.189 256 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 256 L C 2.379 179.246 176.870 -0.006 0.000 1.097 256 L CA 1.357 56.264 54.840 0.113 0.000 0.764 256 L CB -0.266 41.979 42.059 0.309 0.000 0.900 256 L HN 0.349 nan 8.230 nan 0.000 0.436 257 L N -1.608 119.486 121.223 -0.216 0.000 2.298 257 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 257 L C 2.402 178.820 176.870 -0.754 0.000 1.084 257 L CA 0.763 55.296 54.840 -0.513 0.000 0.816 257 L CB -0.205 41.306 42.059 -0.913 0.000 0.967 257 L HN 0.510 nan 8.230 nan 0.000 0.460 258 C N -3.436 115.403 119.300 -0.769 0.000 2.937 258 C HA 0.641 5.100 4.460 -0.000 0.000 0.426 258 C C 1.628 176.395 174.990 -0.371 0.000 1.321 258 C CA 0.218 58.832 59.018 -0.675 0.000 2.082 258 C CB 0.555 27.809 27.740 -0.809 0.000 2.834 258 C HN 0.598 nan 8.230 nan 0.000 0.593 259 G N 0.345 108.903 108.800 -0.402 0.000 2.211 259 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.201 259 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.201 259 G C -0.258 174.553 174.900 -0.149 0.000 0.997 259 G CA 0.319 45.264 45.100 -0.260 0.000 0.652 259 G HN 1.226 nan 8.290 nan 0.000 0.500 260 Y N -0.869 119.398 120.300 -0.055 0.000 2.545 260 Y HA 0.842 5.392 4.550 -0.000 0.000 0.348 260 Y C -2.902 173.099 175.900 0.167 0.000 1.002 260 Y CA -3.473 54.618 58.100 -0.015 0.000 1.039 260 Y CB 0.825 39.236 38.460 -0.082 0.000 1.271 260 Y HN 0.027 nan 8.280 nan 0.000 0.467 261 P HA 0.164 nan 4.420 nan 0.000 0.274 261 P C -2.039 175.329 177.300 0.114 0.000 1.237 261 P CA -1.502 61.709 63.100 0.184 0.000 0.793 261 P CB 0.733 32.532 31.700 0.165 0.000 0.977 262 P HA -0.098 nan 4.420 nan 0.000 0.217 262 P C -0.206 176.679 177.300 -0.691 0.000 1.150 262 P CA 1.548 63.868 63.100 -1.301 0.000 0.832 262 P CB 0.057 30.538 31.700 -2.032 0.000 0.787 263 F N -0.171 119.740 119.950 -0.065 0.000 2.469 263 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 263 F C 0.456 176.335 175.800 0.131 0.000 1.103 263 F CA -0.999 56.973 58.000 -0.046 0.000 0.979 263 F CB 1.257 40.222 39.000 -0.057 0.000 1.137 263 F HN -0.060 nan 8.300 nan 0.000 0.463 273 P HA 0.176 nan 4.420 nan 0.000 0.218 273 P C 1.423 178.704 177.300 -0.031 0.000 1.152 273 P CA 1.418 64.504 63.100 -0.023 0.000 0.826 273 P CB -0.359 31.330 31.700 -0.019 0.000 0.790 274 G N -0.204 108.580 108.800 -0.027 0.000 2.623 274 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 274 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 274 G C 1.513 176.387 174.900 -0.043 0.000 1.138 274 G CA 0.468 45.548 45.100 -0.033 0.000 0.794 274 G HN 0.260 nan 8.290 nan 0.000 0.535 275 M N 0.191 119.767 119.600 -0.040 0.000 2.160 275 M HA 0.204 4.684 4.480 -0.000 0.000 0.264 275 M C 2.388 178.638 176.300 -0.083 0.000 1.073 275 M CA 1.424 56.698 55.300 -0.043 0.000 1.142 275 M CB -0.116 32.478 32.600 -0.010 0.000 1.358 275 M HN 0.102 nan 8.290 nan 0.000 0.422 276 K N -0.502 119.850 120.400 -0.080 0.000 2.362 276 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 276 K C 1.135 177.660 176.600 -0.125 0.000 1.045 276 K CA 1.788 58.008 56.287 -0.111 0.000 0.936 276 K CB -0.009 32.443 32.500 -0.080 0.000 0.747 276 K HN 0.446 nan 8.250 nan 0.000 0.467 277 T N -0.320 114.177 114.554 -0.095 0.000 3.031 277 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 277 T C 1.524 176.173 174.700 -0.084 0.000 1.060 277 T CA 0.432 62.483 62.100 -0.082 0.000 1.135 277 T CB 0.077 68.913 68.868 -0.053 0.000 0.896 277 T HN 0.271 nan 8.240 nan 0.000 0.472 278 R N 0.520 120.974 120.500 -0.076 0.000 2.153 278 R HA 0.228 4.568 4.340 -0.000 0.000 0.218 278 R C 2.155 178.353 176.300 -0.170 0.000 1.072 278 R CA 0.728 56.832 56.100 0.006 0.000 0.990 278 R CB -0.270 30.096 30.300 0.110 0.000 0.889 278 R HN 0.377 nan 8.270 nan 0.000 0.452 279 I N 0.229 120.474 120.570 -0.541 0.000 2.353 279 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 279 I C 2.378 178.209 176.117 -0.476 0.000 1.119 279 I CA 1.175 61.866 61.300 -1.015 0.000 1.417 279 I CB -0.150 37.407 38.000 -0.739 0.000 1.078 279 I HN 0.105 nan 8.210 nan 0.000 0.421 280 R N -0.036 120.295 120.500 -0.281 0.000 2.093 280 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 280 R C 2.155 178.401 176.300 -0.090 0.000 1.101 280 R CA 1.012 57.001 56.100 -0.185 0.000 0.979 280 R CB -0.015 30.196 30.300 -0.148 0.000 0.877 280 R HN 0.235 nan 8.270 nan 0.000 0.441 281 M N -1.018 118.555 119.600 -0.045 0.000 2.419 281 M HA 0.127 4.607 4.480 -0.000 0.000 0.264 281 M C 1.146 177.502 176.300 0.093 0.000 1.082 281 M CA 0.942 56.251 55.300 0.015 0.000 1.119 281 M CB -0.379 32.231 32.600 0.016 0.000 1.398 281 M HN 0.402 nan 8.290 nan 0.000 0.453 282 G N 1.482 110.388 108.800 0.177 0.000 2.149 282 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 282 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 282 G C -0.140 175.057 174.900 0.494 0.000 1.018 282 G CA -0.157 45.202 45.100 0.431 0.000 0.728 282 G HN 0.519 nan 8.290 nan 0.000 0.508 283 Q N -0.342 119.696 119.800 0.397 0.000 2.323 283 Q HA 0.577 4.917 4.340 -0.000 0.000 0.257 283 Q C -0.014 176.095 176.000 0.181 0.000 1.022 283 Q CA -0.242 55.669 55.803 0.181 0.000 0.919 283 Q CB 0.454 29.241 28.738 0.082 0.000 1.220 283 Q HN 0.863 nan 8.270 nan 0.000 0.427 284 Y N -0.466 119.714 120.300 -0.199 0.000 2.713 284 Y HA 0.604 5.154 4.550 -0.000 0.000 0.335 284 Y C -1.535 174.114 175.900 -0.418 0.000 1.222 284 Y CA -1.454 56.404 58.100 -0.404 0.000 1.061 284 Y CB 1.191 39.159 38.460 -0.821 0.000 1.314 284 Y HN 0.419 nan 8.280 nan 0.000 0.453 285 E N 0.726 120.680 120.200 -0.410 0.000 2.446 285 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 285 E C -2.038 174.212 176.600 -0.585 0.000 0.969 285 E CA -0.942 55.153 56.400 -0.510 0.000 0.800 285 E CB 2.165 31.748 29.700 -0.194 0.000 1.341 285 E HN 0.488 nan 8.360 nan 0.000 0.460 286 F N 1.496 121.297 119.950 -0.249 0.000 2.319 286 F HA 0.349 4.876 4.527 -0.000 0.000 0.356 286 F C -2.005 173.724 175.800 -0.119 0.000 1.100 286 F CA -1.956 55.726 58.000 -0.530 0.000 1.220 286 F CB 0.876 39.543 39.000 -0.555 0.000 1.506 286 F HN 0.114 nan 8.300 nan 0.000 0.512 287 P HA 0.083 nan 4.420 nan 0.000 0.274 287 P C -0.727 176.781 177.300 0.348 0.000 1.231 287 P CA -0.276 62.973 63.100 0.249 0.000 0.790 287 P CB 1.041 32.876 31.700 0.225 0.000 0.951 288 N N 2.322 121.161 118.700 0.232 0.000 2.492 288 N HA 0.197 4.936 4.740 -0.000 0.000 0.289 288 N C -1.293 174.311 175.510 0.157 0.000 1.133 288 N CA -1.349 51.827 53.050 0.208 0.000 0.961 288 N CB 0.760 39.334 38.487 0.146 0.000 1.186 288 N HN 0.402 nan 8.380 nan 0.000 0.493 289 P HA -0.061 nan 4.420 nan 0.000 0.222 289 P C 0.721 178.192 177.300 0.285 0.000 1.153 289 P CA 0.964 64.165 63.100 0.168 0.000 0.798 289 P CB 0.421 32.165 31.700 0.072 0.000 0.796 290 E N -0.006 120.393 120.200 0.332 0.000 2.095 290 E HA -0.213 4.137 4.350 -0.000 0.000 0.212 290 E C 1.408 178.051 176.600 0.071 0.000 1.044 290 E CA 1.554 58.173 56.400 0.364 0.000 0.857 290 E CB -0.891 29.120 29.700 0.518 0.000 0.764 290 E HN 0.530 nan 8.360 nan 0.000 0.462 291 W N 0.314 121.666 121.300 0.087 0.000 3.008 291 W HA 0.115 4.775 4.660 -0.000 0.000 0.355 291 W C 2.272 178.784 176.519 -0.013 0.000 1.095 291 W CA 0.470 57.816 57.345 0.001 0.000 1.738 291 W CB -0.052 29.438 29.460 0.050 0.000 1.091 291 W HN 0.043 nan 8.180 nan 0.000 0.574 292 S N -0.253 115.564 115.700 0.195 0.000 2.400 292 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 292 S C 1.546 176.175 174.600 0.049 0.000 1.025 292 S CA 1.371 59.641 58.200 0.118 0.000 0.993 292 S CB -0.226 63.037 63.200 0.105 0.000 0.808 292 S HN 0.172 nan 8.310 nan 0.000 0.478 293 E N 1.305 121.504 120.200 -0.001 0.000 2.107 293 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 293 E C 0.775 177.335 176.600 -0.067 0.000 0.982 293 E CA 0.249 56.617 56.400 -0.053 0.000 0.809 293 E CB -0.527 29.101 29.700 -0.121 0.000 0.756 293 E HN 0.414 nan 8.360 nan 0.000 0.459 294 V N 2.844 122.704 119.914 -0.091 0.000 2.872 294 V HA -0.038 4.082 4.120 -0.000 0.000 0.307 294 V C 0.800 176.855 176.094 -0.065 0.000 1.072 294 V CA -0.127 62.108 62.300 -0.108 0.000 1.148 294 V CB 0.996 32.725 31.823 -0.156 0.000 0.954 294 V HN 0.187 nan 8.190 nan 0.000 0.490 295 S N 2.033 117.686 115.700 -0.078 0.000 2.565 295 S HA 0.131 4.601 4.470 -0.000 0.000 0.276 295 S C 0.950 175.485 174.600 -0.109 0.000 1.326 295 S CA -0.152 58.010 58.200 -0.064 0.000 1.045 295 S CB 1.147 64.334 63.200 -0.022 0.000 0.918 295 S HN 0.805 nan 8.310 nan 0.000 0.505 296 E N 1.576 121.728 120.200 -0.080 0.000 2.284 296 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 296 E C 1.605 178.138 176.600 -0.112 0.000 1.008 296 E CA 2.057 58.398 56.400 -0.099 0.000 0.829 296 E CB -0.229 29.442 29.700 -0.049 0.000 0.744 296 E HN 0.903 nan 8.360 nan 0.000 0.491 297 E N -0.882 119.267 120.200 -0.086 0.000 2.076 297 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 297 E C 1.921 178.422 176.600 -0.165 0.000 0.979 297 E CA 1.168 57.540 56.400 -0.046 0.000 0.807 297 E CB 0.148 29.877 29.700 0.049 0.000 0.761 297 E HN 0.233 nan 8.360 nan 0.000 0.454 298 V N 1.812 121.505 119.914 -0.368 0.000 2.358 298 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 298 V C 2.239 178.064 176.094 -0.448 0.000 1.047 298 V CA 1.884 63.769 62.300 -0.691 0.000 1.035 298 V CB -0.516 30.716 31.823 -0.983 0.000 0.658 298 V HN 0.212 nan 8.190 nan 0.000 0.452 299 K N -0.440 119.711 120.400 -0.414 0.000 2.032 299 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 299 K C 2.165 178.591 176.600 -0.291 0.000 1.048 299 K CA 1.915 57.819 56.287 -0.639 0.000 0.927 299 K CB -0.349 31.625 32.500 -0.876 0.000 0.712 299 K HN 0.275 nan 8.250 nan 0.000 0.441 300 M N 1.160 120.658 119.600 -0.171 0.000 2.296 300 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 300 M C 1.824 178.137 176.300 0.022 0.000 1.064 300 M CA 1.117 56.401 55.300 -0.028 0.000 1.109 300 M CB -0.199 32.403 32.600 0.002 0.000 1.396 300 M HN 0.167 nan 8.290 nan 0.000 0.430 301 L N -0.980 120.214 121.223 -0.047 0.000 2.240 301 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 301 L C 1.897 178.766 176.870 -0.001 0.000 1.106 301 L CA 1.494 56.302 54.840 -0.055 0.000 0.793 301 L CB -0.415 41.431 42.059 -0.356 0.000 0.927 301 L HN 0.307 nan 8.230 nan 0.000 0.446 302 I N -0.532 120.035 120.570 -0.006 0.000 2.233 302 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 302 I C 2.469 178.692 176.117 0.176 0.000 1.093 302 I CA 0.800 62.156 61.300 0.093 0.000 1.380 302 I CB -0.275 37.842 38.000 0.196 0.000 1.067 302 I HN 0.205 nan 8.210 nan 0.000 0.413 303 R N 0.604 121.278 120.500 0.290 0.000 2.261 303 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 303 R C 1.920 178.344 176.300 0.206 0.000 1.141 303 R CA 1.017 57.315 56.100 0.330 0.000 1.001 303 R CB -0.447 30.021 30.300 0.280 0.000 0.866 303 R HN 0.496 nan 8.270 nan 0.000 0.468 304 N N 0.503 119.293 118.700 0.150 0.000 2.368 304 N HA -0.005 4.735 4.740 -0.000 0.000 0.178 304 N C 1.708 177.297 175.510 0.133 0.000 1.021 304 N CA 0.457 53.590 53.050 0.139 0.000 0.875 304 N CB 0.248 38.816 38.487 0.136 0.000 1.020 304 N HN 0.132 nan 8.380 nan 0.000 0.433 305 L N 1.026 122.310 121.223 0.102 0.000 2.275 305 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 305 L C 1.605 178.501 176.870 0.044 0.000 1.119 305 L CA 0.580 55.464 54.840 0.073 0.000 0.790 305 L CB -0.079 41.995 42.059 0.024 0.000 0.919 305 L HN 0.165 nan 8.230 nan 0.000 0.443 306 L N -0.683 120.528 121.223 -0.019 0.000 2.653 306 L HA 0.099 4.439 4.340 -0.000 0.000 0.231 306 L C 0.676 177.748 176.870 0.337 0.000 1.153 306 L CA -0.168 54.619 54.840 -0.088 0.000 0.933 306 L CB -0.253 41.532 42.059 -0.457 0.000 1.175 306 L HN 0.084 nan 8.230 nan 0.000 0.473 307 K N 0.475 121.043 120.400 0.281 0.000 2.489 307 K HA -0.017 4.303 4.320 -0.000 0.000 0.278 307 K C 1.061 177.829 176.600 0.280 0.000 1.000 307 K CA 0.113 56.553 56.287 0.255 0.000 1.012 307 K CB 1.390 33.992 32.500 0.171 0.000 0.903 307 K HN -0.021 nan 8.250 nan 0.000 0.485 308 T N 1.419 116.092 114.554 0.199 0.000 2.732 308 T HA -0.131 4.219 4.350 -0.000 0.000 0.261 308 T C 0.389 175.088 174.700 -0.002 0.000 1.040 308 T CA 1.073 63.221 62.100 0.081 0.000 1.145 308 T CB -0.037 68.867 68.868 0.059 0.000 0.866 308 T HN 0.464 nan 8.240 nan 0.000 0.427 309 E N 2.856 123.071 120.200 0.025 0.000 2.238 309 E HA 0.044 4.394 4.350 -0.000 0.000 0.264 309 E C -1.570 175.030 176.600 0.001 0.000 1.136 309 E CA -2.410 53.993 56.400 0.005 0.000 0.929 309 E CB 0.963 30.680 29.700 0.028 0.000 1.010 309 E HN 0.155 nan 8.360 nan 0.000 0.440 310 P HA -0.206 nan 4.420 nan 0.000 0.216 310 P C 0.921 178.172 177.300 -0.082 0.000 1.153 310 P CA 1.755 64.779 63.100 -0.125 0.000 0.858 310 P CB -0.233 31.315 31.700 -0.253 0.000 0.789 311 T N -3.367 111.199 114.554 0.020 0.000 3.139 311 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 311 T C 1.745 176.513 174.700 0.115 0.000 1.164 311 T CA 0.802 62.989 62.100 0.145 0.000 1.075 311 T CB -0.790 68.184 68.868 0.177 0.000 0.904 311 T HN 0.265 nan 8.240 nan 0.000 0.540 312 Q N 0.190 120.039 119.800 0.081 0.000 2.398 312 Q HA 0.163 4.503 4.340 -0.000 0.000 0.204 312 Q C 0.844 176.907 176.000 0.106 0.000 0.932 312 Q CA 0.108 55.966 55.803 0.091 0.000 0.916 312 Q CB 0.309 29.097 28.738 0.083 0.000 1.024 312 Q HN 0.588 nan 8.270 nan 0.000 0.504 313 R N 1.186 121.748 120.500 0.103 0.000 2.707 313 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 313 R C 0.491 176.875 176.300 0.139 0.000 1.083 313 R CA -0.121 56.052 56.100 0.122 0.000 1.182 313 R CB 0.351 30.718 30.300 0.112 0.000 1.084 313 R HN 0.126 nan 8.270 nan 0.000 0.528 314 M N 0.192 119.887 119.600 0.160 0.000 2.274 314 M HA 0.222 4.702 4.480 -0.000 0.000 0.344 314 M C 0.022 176.438 176.300 0.193 0.000 1.161 314 M CA -0.472 54.935 55.300 0.180 0.000 1.126 314 M CB 1.499 34.224 32.600 0.208 0.000 1.522 314 M HN 0.705 nan 8.290 nan 0.000 0.461 315 T N 0.430 115.101 114.554 0.195 0.000 2.748 315 T HA 0.103 4.453 4.350 -0.000 0.000 0.304 315 T C 0.941 175.775 174.700 0.222 0.000 1.041 315 T CA -0.471 61.755 62.100 0.209 0.000 1.033 315 T CB 0.659 69.640 68.868 0.188 0.000 0.995 315 T HN 0.748 nan 8.240 nan 0.000 0.536 316 I N 0.860 121.558 120.570 0.212 0.000 2.394 316 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 316 I C 2.324 178.574 176.117 0.221 0.000 1.136 316 I CA 1.677 63.070 61.300 0.155 0.000 1.425 316 I CB -1.083 36.926 38.000 0.015 0.000 1.079 316 I HN 0.893 nan 8.210 nan 0.000 0.425 317 T N 0.338 115.004 114.554 0.188 0.000 2.701 317 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 317 T C 1.744 176.544 174.700 0.168 0.000 1.040 317 T CA 1.763 63.958 62.100 0.159 0.000 1.147 317 T CB -0.287 68.656 68.868 0.125 0.000 0.865 317 T HN 0.451 nan 8.240 nan 0.000 0.426 318 E N 0.239 120.545 120.200 0.177 0.000 2.118 318 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 318 E C 1.829 178.559 176.600 0.215 0.000 0.992 318 E CA 0.921 57.424 56.400 0.171 0.000 0.804 318 E CB -0.289 29.512 29.700 0.168 0.000 0.741 318 E HN 0.459 nan 8.360 nan 0.000 0.458 319 F N 1.159 121.179 119.950 0.115 0.000 2.069 319 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 319 F C 2.102 177.976 175.800 0.124 0.000 1.113 319 F CA 1.363 59.433 58.000 0.118 0.000 1.214 319 F CB 0.003 39.050 39.000 0.078 0.000 0.978 319 F HN -0.043 nan 8.300 nan 0.000 0.474 320 M N -0.016 119.720 119.600 0.226 0.000 2.549 320 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 320 M C 0.768 177.088 176.300 0.033 0.000 1.076 320 M CA 0.960 56.322 55.300 0.103 0.000 1.090 320 M CB -1.201 31.490 32.600 0.152 0.000 1.418 320 M HN 0.175 nan 8.290 nan 0.000 0.486 321 N N -0.336 118.398 118.700 0.056 0.000 2.235 321 N HA -0.001 4.739 4.740 -0.000 0.000 0.209 321 N C 0.069 175.599 175.510 0.034 0.000 1.122 321 N CA 0.121 53.194 53.050 0.039 0.000 0.845 321 N CB -0.064 38.452 38.487 0.049 0.000 1.004 321 N HN 0.314 nan 8.380 nan 0.000 0.499 322 H N 1.317 120.340 119.070 -0.079 0.000 2.610 322 H HA 0.166 4.722 4.556 -0.000 0.000 0.336 322 H C -1.621 173.677 175.328 -0.050 0.000 1.087 322 H CA -1.444 54.565 56.048 -0.066 0.000 1.405 322 H CB 1.790 31.480 29.762 -0.120 0.000 1.460 322 H HN -0.106 nan 8.280 nan 0.000 0.538 323 P HA -0.157 nan 4.420 nan 0.000 0.217 323 P C 1.269 178.688 177.300 0.199 0.000 1.148 323 P CA 1.226 64.353 63.100 0.045 0.000 0.828 323 P CB -0.134 31.530 31.700 -0.060 0.000 0.783 324 W N -0.603 120.901 121.300 0.340 0.000 2.595 324 W HA -0.024 4.636 4.660 -0.000 0.000 0.257 324 W C 1.433 177.920 176.519 -0.054 0.000 1.267 324 W CA 0.934 58.330 57.345 0.085 0.000 1.300 324 W CB -0.049 29.398 29.460 -0.020 0.000 1.120 324 W HN -0.182 nan 8.180 nan 0.000 0.618 325 I N -0.763 119.798 120.570 -0.016 0.000 3.445 325 I HA -0.040 4.130 4.170 -0.000 0.000 0.288 325 I C 1.979 178.003 176.117 -0.155 0.000 1.198 325 I CA 0.695 61.870 61.300 -0.208 0.000 1.417 325 I CB -1.057 36.761 38.000 -0.303 0.000 1.205 325 I HN 0.032 nan 8.210 nan 0.000 0.448 326 M N 0.880 120.436 119.600 -0.074 0.000 2.074 326 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 326 M C 0.729 176.983 176.300 -0.077 0.000 1.079 326 M CA 1.757 57.023 55.300 -0.058 0.000 1.119 326 M CB -0.198 32.386 32.600 -0.027 0.000 1.297 326 M HN -0.080 nan 8.290 nan 0.000 0.416 327 Q N 0.777 120.535 119.800 -0.070 0.000 2.641 327 Q HA 0.103 4.443 4.340 -0.000 0.000 0.225 327 Q C 0.942 176.855 176.000 -0.145 0.000 1.309 327 Q CA 0.155 55.908 55.803 -0.083 0.000 0.935 327 Q CB 0.107 28.812 28.738 -0.054 0.000 1.557 327 Q HN 0.479 nan 8.270 nan 0.000 0.563 328 S N 0.875 116.470 115.700 -0.175 0.000 2.335 328 S HA -0.089 4.381 4.470 -0.000 0.000 0.217 328 S C 1.145 175.605 174.600 -0.234 0.000 1.032 328 S CA 1.389 59.429 58.200 -0.266 0.000 0.985 328 S CB 0.237 63.300 63.200 -0.229 0.000 0.896 328 S HN 0.625 nan 8.310 nan 0.000 0.445 329 T N 0.884 115.344 114.554 -0.156 0.000 3.252 329 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 329 T C 1.088 175.725 174.700 -0.104 0.000 1.123 329 T CA 0.367 62.390 62.100 -0.127 0.000 1.006 329 T CB -0.042 68.770 68.868 -0.094 0.000 0.992 329 T HN 0.285 nan 8.240 nan 0.000 0.547 330 K N 1.842 122.177 120.400 -0.108 0.000 2.372 330 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 330 K C 0.351 176.910 176.600 -0.068 0.000 1.022 330 K CA -0.245 55.998 56.287 -0.073 0.000 1.125 330 K CB 0.234 32.701 32.500 -0.056 0.000 0.855 330 K HN 0.319 nan 8.250 nan 0.000 0.524 331 V N -0.951 118.895 119.914 -0.113 0.000 2.716 331 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 331 V C -2.611 173.447 176.094 -0.060 0.000 1.053 331 V CA -2.758 59.494 62.300 -0.080 0.000 0.984 331 V CB 1.056 32.756 31.823 -0.205 0.000 1.021 331 V HN -0.033 nan 8.190 nan 0.000 0.467 332 P HA 0.152 nan 4.420 nan 0.000 0.264 332 P C 0.228 177.493 177.300 -0.058 0.000 1.193 332 P CA 0.144 63.228 63.100 -0.027 0.000 0.763 332 P CB 0.323 32.020 31.700 -0.005 0.000 0.810 333 Q N 0.561 120.317 119.800 -0.072 0.000 2.515 333 Q HA -0.041 4.299 4.340 -0.000 0.000 0.214 333 Q C 0.601 176.546 176.000 -0.091 0.000 0.971 333 Q CA 0.451 56.197 55.803 -0.095 0.000 0.952 333 Q CB -0.320 28.368 28.738 -0.083 0.000 0.999 333 Q HN 0.492 nan 8.270 nan 0.000 0.524 334 T N 2.432 116.942 114.554 -0.074 0.000 2.867 334 T HA 0.011 4.361 4.350 -0.000 0.000 0.290 334 T C -2.414 172.220 174.700 -0.111 0.000 1.025 334 T CA -0.998 61.054 62.100 -0.079 0.000 1.146 334 T CB 0.563 69.389 68.868 -0.070 0.000 1.024 334 T HN -0.005 nan 8.240 nan 0.000 0.519 335 P HA 0.400 nan 4.420 nan 0.000 0.274 335 P C -0.957 176.222 177.300 -0.201 0.000 1.237 335 P CA -0.670 62.357 63.100 -0.122 0.000 0.793 335 P CB 0.525 32.177 31.700 -0.080 0.000 0.977 336 L N 1.637 122.755 121.223 -0.175 0.000 2.333 336 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 336 L C 1.247 177.980 176.870 -0.228 0.000 1.014 336 L CA -0.349 54.323 54.840 -0.279 0.000 0.820 336 L CB 0.644 42.631 42.059 -0.120 0.000 1.352 336 L HN 0.447 nan 8.230 nan 0.000 0.421 337 H N -0.143 118.872 119.070 -0.092 0.000 2.547 337 H HA 0.081 4.637 4.556 -0.000 0.000 0.266 337 H C 1.186 176.471 175.328 -0.070 0.000 0.988 337 H CA 0.660 56.670 56.048 -0.062 0.000 1.147 337 H CB -0.111 29.618 29.762 -0.055 0.000 1.365 337 H HN 0.607 nan 8.280 nan 0.000 0.589 338 T N 0.255 114.793 114.554 -0.027 0.000 2.597 338 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 338 T C 2.325 176.959 174.700 -0.110 0.000 1.053 338 T CA 2.163 64.193 62.100 -0.116 0.000 1.165 338 T CB -0.262 68.489 68.868 -0.194 0.000 0.863 338 T HN 0.372 nan 8.240 nan 0.000 0.427 339 S N 0.432 116.077 115.700 -0.091 0.000 2.359 339 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 339 S C 2.196 176.776 174.600 -0.033 0.000 1.035 339 S CA 1.225 59.375 58.200 -0.082 0.000 1.018 339 S CB -0.202 62.974 63.200 -0.039 0.000 0.876 339 S HN 0.417 nan 8.310 nan 0.000 0.448 340 R N -0.045 120.457 120.500 0.003 0.000 2.090 340 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 340 R C 2.258 178.557 176.300 -0.002 0.000 1.110 340 R CA 1.395 57.500 56.100 0.008 0.000 0.973 340 R CB -0.446 29.869 30.300 0.026 0.000 0.869 340 R HN 0.346 nan 8.270 nan 0.000 0.440 341 V N 1.456 121.373 119.914 0.005 0.000 2.358 341 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 341 V C 2.364 178.449 176.094 -0.014 0.000 1.047 341 V CA 1.201 63.506 62.300 0.009 0.000 1.035 341 V CB -0.476 31.382 31.823 0.058 0.000 0.658 341 V HN 0.314 nan 8.190 nan 0.000 0.452 342 L N 0.530 121.722 121.223 -0.051 0.000 2.051 342 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 342 L C 1.323 178.175 176.870 -0.030 0.000 1.076 342 L CA 1.766 56.562 54.840 -0.073 0.000 0.758 342 L CB -0.902 41.093 42.059 -0.106 0.000 0.890 342 L HN 0.396 nan 8.230 nan 0.000 0.433 343 K N 1.619 122.007 120.400 -0.020 0.000 2.319 343 K HA 0.005 4.325 4.320 -0.000 0.000 0.277 343 K C 0.162 176.759 176.600 -0.005 0.000 1.111 343 K CA 0.441 56.724 56.287 -0.007 0.000 1.093 343 K CB 0.183 32.680 32.500 -0.005 0.000 0.910 343 K HN 0.309 nan 8.250 nan 0.000 0.452 344 E N 0.000 120.201 120.200 0.001 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.402 56.400 0.003 0.000 0.976 344 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440