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 3b8y_1_B DATA FIRST_RESID 20 DATA SEQUENCE AQTTLMLSQK SDVNYLGWST DESKVARQEV YRGTTSNPDL RERIAVLDAE DATA SEQUENCE TRTFKDAXXX XXLNYWYWVD VVSENQAQVV SNAVTTAXXX XXXXXXXXXS DATA SEQUENCE EcKPGATFEN RTVDcGGVTI GTScPXXXXX XKPLIILKNA TVKNLRISAS DATA SEQUENCE GGADGIHcDS GNcTIENVIW EDIcEDAATN NGKTMTIVGG IAHNAXXXXX DATA SEQUENCE XXXDKVLQHN SKNSTTVVKG NFTLTGEHGK LWRSCGDCSN NGGPRFLTVT DATA SEQUENCE SATVNGTIDS IAGVNRNYGD VATISGLKIK NYKEGKPPVc EEFKGVVKGQ DATA SEQUENCE GSTEKYGEKW DTTNcKVSRS GVSKL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.603 177.584 0.032 0.000 1.274 20 A CA 0.000 52.053 52.037 0.027 0.000 0.836 20 A CB 0.000 19.017 19.000 0.029 0.000 0.831 21 Q N 0.185 120.010 119.800 0.042 0.000 2.426 21 Q HA 0.697 5.033 4.340 -0.007 0.000 0.278 21 Q C -1.650 174.392 176.000 0.070 0.000 1.007 21 Q CA -0.400 55.432 55.803 0.048 0.000 0.850 21 Q CB 2.361 31.123 28.738 0.040 0.000 1.427 21 Q HN 0.796 nan 8.270 nan 0.000 0.391 22 T N 2.114 116.715 114.554 0.079 0.000 2.841 22 T HA 0.481 4.827 4.350 -0.007 0.000 0.285 22 T C -1.112 173.657 174.700 0.114 0.000 0.991 22 T CA -0.380 61.788 62.100 0.113 0.000 0.966 22 T CB 1.597 70.520 68.868 0.092 0.000 0.962 22 T HN 0.474 nan 8.240 nan 0.000 0.438 23 T N 3.860 118.501 114.554 0.146 0.000 2.770 23 T HA 0.568 4.914 4.350 -0.007 0.000 0.283 23 T C -0.741 174.071 174.700 0.187 0.000 0.988 23 T CA -0.548 61.628 62.100 0.127 0.000 0.957 23 T CB 0.913 69.835 68.868 0.090 0.000 0.930 23 T HN 0.296 nan 8.240 nan 0.000 0.443 24 L N 4.290 125.603 121.223 0.150 0.000 2.325 24 L HA 0.769 5.105 4.340 -0.007 0.000 0.278 24 L C -0.876 176.066 176.870 0.119 0.000 1.023 24 L CA -0.456 54.494 54.840 0.183 0.000 0.811 24 L CB 1.258 43.389 42.059 0.119 0.000 1.249 24 L HN 0.674 nan 8.230 nan 0.000 0.431 25 M N 5.273 124.957 119.600 0.140 0.000 2.572 25 M HA 0.506 4.982 4.480 -0.007 0.000 0.299 25 M C -1.478 174.872 176.300 0.085 0.000 1.205 25 M CA -0.546 54.802 55.300 0.080 0.000 0.876 25 M CB 2.546 35.182 32.600 0.061 0.000 1.728 25 M HN 0.560 nan 8.290 nan 0.000 0.458 26 L N 0.694 121.943 121.223 0.043 0.000 2.370 26 L HA 0.818 5.154 4.340 -0.007 0.000 0.266 26 L C -1.120 175.775 176.870 0.041 0.000 1.002 26 L CA -0.154 54.706 54.840 0.034 0.000 0.818 26 L CB 2.188 44.244 42.059 -0.004 0.000 1.325 26 L HN 0.763 nan 8.230 nan 0.000 0.418 27 S N 2.794 118.538 115.700 0.074 0.000 2.720 27 S HA 0.327 4.793 4.470 -0.007 0.000 0.278 27 S C -1.287 173.399 174.600 0.142 0.000 1.172 27 S CA -0.538 57.714 58.200 0.086 0.000 1.019 27 S CB 1.462 64.715 63.200 0.088 0.000 1.049 27 S HN 0.736 nan 8.310 nan 0.000 0.483 28 Q N 3.228 123.073 119.800 0.076 0.000 2.241 28 Q HA 0.582 4.918 4.340 -0.007 0.000 0.254 28 Q C -1.301 174.735 176.000 0.060 0.000 0.917 28 Q CA -0.575 55.272 55.803 0.074 0.000 0.919 28 Q CB 0.609 29.362 28.738 0.026 0.000 1.237 28 Q HN 0.432 nan 8.270 nan 0.000 0.434 29 K N 2.356 122.821 120.400 0.109 0.000 2.656 29 K HA 0.185 4.501 4.320 -0.007 0.000 0.253 29 K C -1.277 175.374 176.600 0.086 0.000 1.002 29 K CA -0.381 55.935 56.287 0.049 0.000 0.880 29 K CB 1.756 34.257 32.500 0.001 0.000 1.232 29 K HN 0.794 nan 8.250 nan 0.000 0.456 30 S N 2.224 117.946 115.700 0.037 0.000 3.697 30 S HA -0.145 4.321 4.470 -0.007 0.000 0.388 30 S C -0.350 174.268 174.600 0.029 0.000 0.941 30 S CA 0.998 59.223 58.200 0.041 0.000 1.247 30 S CB -1.085 62.153 63.200 0.064 0.000 0.904 30 S HN 0.772 nan 8.310 nan 0.000 0.518 31 D N -1.588 118.823 120.400 0.018 0.000 2.772 31 D HA -0.153 4.483 4.640 -0.007 0.000 0.233 31 D C -0.391 175.891 176.300 -0.030 0.000 1.143 31 D CA 1.406 55.412 54.000 0.010 0.000 0.700 31 D CB -1.148 39.663 40.800 0.018 0.000 1.076 31 D HN 0.607 nan 8.370 nan 0.000 0.430 32 V N 0.692 120.561 119.914 -0.074 0.000 2.655 32 V HA 0.281 4.396 4.120 -0.007 0.000 0.301 32 V C -0.060 175.829 176.094 -0.341 0.000 1.082 32 V CA -0.981 61.167 62.300 -0.255 0.000 0.899 32 V CB 2.215 33.814 31.823 -0.374 0.000 1.014 32 V HN 0.051 nan 8.190 nan 0.000 0.429 33 N N 3.929 122.425 118.700 -0.339 0.000 2.420 33 N HA 0.521 5.256 4.740 -0.007 0.000 0.249 33 N C -1.442 173.804 175.510 -0.441 0.000 1.033 33 N CA -0.440 52.451 53.050 -0.265 0.000 0.944 33 N CB 0.822 39.232 38.487 -0.127 0.000 1.113 33 N HN 0.585 nan 8.380 nan 0.000 0.502 34 Y N 1.971 122.207 120.300 -0.106 0.000 2.326 34 Y HA 0.350 4.897 4.550 -0.006 0.000 0.337 34 Y C 0.162 176.036 175.900 -0.043 0.000 1.023 34 Y CA -0.691 57.361 58.100 -0.080 0.000 1.143 34 Y CB 0.835 39.271 38.460 -0.040 0.000 1.183 34 Y HN 0.222 nan 8.280 nan 0.000 0.485 35 L N 3.159 124.484 121.223 0.169 0.000 2.317 35 L HA 0.815 5.150 4.340 -0.007 0.000 0.281 35 L C 0.360 177.440 176.870 0.351 0.000 1.024 35 L CA -0.762 54.227 54.840 0.248 0.000 0.810 35 L CB 1.767 44.013 42.059 0.313 0.000 1.240 35 L HN 0.819 nan 8.230 nan 0.000 0.427 36 G N 2.156 111.146 108.800 0.318 0.000 2.707 36 G HA2 0.598 4.554 3.960 -0.007 0.000 0.299 36 G HA3 0.598 4.554 3.960 -0.007 0.000 0.299 36 G C -1.933 173.141 174.900 0.289 0.000 1.442 36 G CA -0.418 44.776 45.100 0.156 0.000 1.009 36 G HN 0.695 nan 8.290 nan 0.000 0.515 37 W N 1.239 122.582 121.300 0.072 0.000 3.029 37 W HA 0.823 5.480 4.660 -0.006 0.000 0.339 37 W C -0.333 176.218 176.519 0.053 0.000 1.198 37 W CA -1.259 56.120 57.345 0.057 0.000 1.148 37 W CB 1.603 31.101 29.460 0.063 0.000 1.451 37 W HN 0.875 nan 8.180 nan 0.000 0.564 38 S N 0.843 116.693 115.700 0.249 0.000 2.541 38 S HA 0.807 5.273 4.470 -0.007 0.000 0.280 38 S C -1.304 173.426 174.600 0.216 0.000 1.112 38 S CA -0.421 57.860 58.200 0.135 0.000 0.925 38 S CB 2.015 65.251 63.200 0.060 0.000 1.067 38 S HN 0.939 nan 8.310 nan 0.000 0.479 39 T N 0.583 115.244 114.554 0.179 0.000 2.894 39 T HA 0.508 4.854 4.350 -0.007 0.000 0.309 39 T C -1.245 173.513 174.700 0.097 0.000 1.208 39 T CA -0.452 61.743 62.100 0.157 0.000 1.016 39 T CB 1.492 70.484 68.868 0.206 0.000 1.192 39 T HN 0.810 nan 8.240 nan 0.000 0.491 40 D N 1.118 121.561 120.400 0.072 0.000 2.424 40 D HA 0.244 4.880 4.640 -0.007 0.000 0.220 40 D C 0.219 176.547 176.300 0.047 0.000 1.150 40 D CA -0.365 53.664 54.000 0.049 0.000 0.831 40 D CB 0.338 41.158 40.800 0.034 0.000 0.981 40 D HN 0.323 nan 8.370 nan 0.000 0.500 41 E N 0.471 120.707 120.200 0.061 0.000 2.344 41 E HA 0.210 4.556 4.350 -0.007 0.000 0.270 41 E C 0.530 177.159 176.600 0.049 0.000 1.021 41 E CA -0.104 56.327 56.400 0.053 0.000 0.887 41 E CB 1.124 30.861 29.700 0.061 0.000 0.997 41 E HN -0.008 nan 8.360 nan 0.000 0.429 42 S N 3.750 119.472 115.700 0.037 0.000 2.359 42 S HA -0.018 4.448 4.470 -0.007 0.000 0.186 42 S C 0.055 174.675 174.600 0.034 0.000 1.163 42 S CA 0.554 58.773 58.200 0.032 0.000 1.479 42 S CB -0.175 63.040 63.200 0.024 0.000 0.880 42 S HN 0.495 nan 8.310 nan 0.000 0.395 43 K N 2.592 123.009 120.400 0.029 0.000 2.146 43 K HA 0.153 4.469 4.320 -0.007 0.000 0.220 43 K C -1.096 175.524 176.600 0.034 0.000 1.227 43 K CA -0.198 56.106 56.287 0.028 0.000 1.185 43 K CB -0.548 31.965 32.500 0.022 0.000 1.333 43 K HN 0.055 nan 8.250 nan 0.000 0.242 44 V N 2.280 122.221 119.914 0.044 0.000 2.521 44 V HA -0.027 4.089 4.120 -0.007 0.000 0.286 44 V C 1.225 177.346 176.094 0.046 0.000 1.034 44 V CA 0.292 62.624 62.300 0.054 0.000 1.045 44 V CB 0.896 32.765 31.823 0.077 0.000 0.974 44 V HN 0.740 nan 8.190 nan 0.000 0.480 45 A N 6.176 129.021 122.820 0.040 0.000 1.901 45 A HA 0.298 4.614 4.320 -0.007 0.000 0.210 45 A C 0.971 178.577 177.584 0.037 0.000 1.208 45 A CA 0.798 52.854 52.037 0.033 0.000 0.644 45 A CB 0.205 19.220 19.000 0.025 0.000 0.863 45 A HN 0.880 nan 8.150 nan 0.000 0.454 46 R N -2.082 118.441 120.500 0.039 0.000 2.762 46 R HA 0.661 4.997 4.340 -0.007 0.000 0.271 46 R C -1.894 174.429 176.300 0.039 0.000 1.038 46 R CA -0.853 55.269 56.100 0.037 0.000 0.906 46 R CB 0.727 31.037 30.300 0.017 0.000 1.259 46 R HN 0.142 nan 8.270 nan 0.000 0.457 47 Q N 0.258 120.072 119.800 0.023 0.000 2.271 47 Q HA 0.303 4.639 4.340 -0.007 0.000 0.268 47 Q C -1.579 174.353 176.000 -0.114 0.000 1.021 47 Q CA -0.762 55.031 55.803 -0.017 0.000 0.802 47 Q CB 3.265 32.047 28.738 0.074 0.000 1.282 47 Q HN 0.501 nan 8.270 nan 0.000 0.431 48 E N 1.526 121.636 120.200 -0.150 0.000 2.171 48 E HA 0.463 4.809 4.350 -0.007 0.000 0.271 48 E C -0.930 175.474 176.600 -0.327 0.000 0.916 48 E CA -0.777 55.474 56.400 -0.248 0.000 0.774 48 E CB 2.359 31.945 29.700 -0.191 0.000 1.128 48 E HN 0.180 nan 8.360 nan 0.000 0.403 49 V N 3.618 123.244 119.914 -0.480 0.000 2.370 49 V HA 0.257 4.373 4.120 -0.007 0.000 0.279 49 V C -0.958 174.924 176.094 -0.354 0.000 1.029 49 V CA -0.620 61.439 62.300 -0.401 0.000 0.870 49 V CB -0.038 31.380 31.823 -0.675 0.000 0.984 49 V HN 0.580 nan 8.190 nan 0.000 0.451 50 Y N 3.964 124.307 120.300 0.071 0.000 2.377 50 Y HA 0.716 5.261 4.550 -0.007 0.000 0.339 50 Y C 0.322 176.406 175.900 0.307 0.000 1.011 50 Y CA -0.605 57.584 58.100 0.148 0.000 1.093 50 Y CB 1.789 40.312 38.460 0.105 0.000 1.201 50 Y HN 0.505 nan 8.280 nan 0.000 0.455 51 R N 1.587 122.280 120.500 0.322 0.000 2.574 51 R HA 0.754 5.090 4.340 -0.007 0.000 0.288 51 R C -1.063 175.373 176.300 0.226 0.000 1.004 51 R CA -0.618 55.569 56.100 0.146 0.000 0.895 51 R CB 1.710 31.927 30.300 -0.138 0.000 1.191 51 R HN 0.917 nan 8.270 nan 0.000 0.444 52 G N -0.175 108.824 108.800 0.333 0.000 2.605 52 G HA2 0.294 4.250 3.960 -0.007 0.000 0.296 52 G HA3 0.294 4.250 3.960 -0.007 0.000 0.296 52 G C 0.335 175.462 174.900 0.378 0.000 1.304 52 G CA -0.417 44.880 45.100 0.328 0.000 0.941 52 G HN 0.567 nan 8.290 nan 0.000 0.475 53 T N -2.794 111.911 114.554 0.252 0.000 3.086 53 T HA 0.298 4.644 4.350 -0.007 0.000 0.250 53 T C 0.932 175.685 174.700 0.089 0.000 1.074 53 T CA 0.882 63.104 62.100 0.204 0.000 0.988 53 T CB -0.270 68.648 68.868 0.084 0.000 0.988 53 T HN 0.907 nan 8.240 nan 0.000 0.530 54 T N -1.458 113.031 114.554 -0.109 0.000 2.865 54 T HA 0.531 4.877 4.350 -0.007 0.000 0.294 54 T C 0.983 175.166 174.700 -0.863 0.000 1.119 54 T CA -0.105 61.636 62.100 -0.600 0.000 1.007 54 T CB 1.703 70.381 68.868 -0.317 0.000 1.225 54 T HN 0.028 nan 8.240 nan 0.000 0.515 55 S N -0.146 114.806 115.700 -1.245 0.000 2.561 55 S HA 0.002 4.467 4.470 -0.007 0.000 0.225 55 S C 0.676 175.227 174.600 -0.082 0.000 0.977 55 S CA -0.257 57.415 58.200 -0.879 0.000 0.926 55 S CB -0.807 61.960 63.200 -0.721 0.000 0.769 55 S HN 0.810 nan 8.310 nan 0.000 0.533 56 N N 3.276 121.895 118.700 -0.135 0.000 2.427 56 N HA 0.078 4.813 4.740 -0.007 0.000 0.269 56 N C -1.524 173.910 175.510 -0.126 0.000 1.235 56 N CA -1.281 51.718 53.050 -0.085 0.000 0.934 56 N CB 1.097 39.516 38.487 -0.113 0.000 1.121 56 N HN 0.158 nan 8.380 nan 0.000 0.480 57 P HA -0.080 nan 4.420 nan 0.000 0.222 57 P C 0.056 177.103 177.300 -0.422 0.000 1.147 57 P CA 1.004 63.762 63.100 -0.570 0.000 0.790 57 P CB 0.343 31.756 31.700 -0.478 0.000 0.780 58 D N -0.788 119.465 120.400 -0.246 0.000 2.363 58 D HA 0.042 4.678 4.640 -0.007 0.000 0.220 58 D C 1.638 177.852 176.300 -0.143 0.000 0.994 58 D CA 0.634 54.524 54.000 -0.183 0.000 0.890 58 D CB -0.193 40.530 40.800 -0.128 0.000 0.906 58 D HN 0.240 nan 8.370 nan 0.000 0.530 59 L N 0.315 121.455 121.223 -0.138 0.000 2.766 59 L HA 0.210 4.546 4.340 -0.007 0.000 0.242 59 L C 0.630 177.478 176.870 -0.037 0.000 1.136 59 L CA -0.264 54.532 54.840 -0.073 0.000 0.933 59 L CB 0.310 42.338 42.059 -0.052 0.000 1.241 59 L HN -0.032 nan 8.230 nan 0.000 0.522 60 R N 1.197 121.638 120.500 -0.098 0.000 2.643 60 R HA 0.202 4.538 4.340 -0.007 0.000 0.270 60 R C -0.727 175.635 176.300 0.104 0.000 1.061 60 R CA 0.019 56.126 56.100 0.011 0.000 1.107 60 R CB 0.575 30.760 30.300 -0.191 0.000 0.999 60 R HN 0.101 nan 8.270 nan 0.000 0.460 61 E N 1.587 121.891 120.200 0.174 0.000 2.222 61 E HA 0.201 4.547 4.350 -0.007 0.000 0.267 61 E C -1.001 175.645 176.600 0.076 0.000 0.884 61 E CA -1.107 55.375 56.400 0.136 0.000 0.764 61 E CB 2.275 32.020 29.700 0.074 0.000 1.169 61 E HN 0.439 nan 8.360 nan 0.000 0.413 62 R N 4.172 124.629 120.500 -0.073 0.000 2.345 62 R HA 0.048 4.384 4.340 -0.007 0.000 0.331 62 R C 0.952 177.116 176.300 -0.226 0.000 1.067 62 R CA 0.016 55.845 56.100 -0.452 0.000 0.962 62 R CB 0.136 30.125 30.300 -0.520 0.000 0.987 62 R HN 0.592 nan 8.270 nan 0.000 0.451 63 I N 0.889 121.345 120.570 -0.188 0.000 3.883 63 I HA 0.348 4.514 4.170 -0.007 0.000 0.326 63 I C -0.219 175.851 176.117 -0.079 0.000 1.283 63 I CA 0.107 61.364 61.300 -0.071 0.000 1.161 63 I CB -0.470 37.548 38.000 0.029 0.000 1.012 63 I HN 0.453 nan 8.210 nan 0.000 0.421 64 A N 0.472 123.166 122.820 -0.210 0.000 2.583 64 A HA 0.643 4.959 4.320 -0.007 0.000 0.298 64 A C -1.485 175.945 177.584 -0.256 0.000 1.055 64 A CA -0.428 51.490 52.037 -0.200 0.000 0.714 64 A CB 1.151 19.999 19.000 -0.253 0.000 1.277 64 A HN -0.061 nan 8.150 nan 0.000 0.406 65 V N 3.069 122.895 119.914 -0.145 0.000 2.407 65 V HA 0.532 4.648 4.120 -0.007 0.000 0.291 65 V C -0.186 175.878 176.094 -0.051 0.000 1.018 65 V CA -0.207 62.025 62.300 -0.113 0.000 0.842 65 V CB 0.972 32.753 31.823 -0.071 0.000 0.996 65 V HN 0.762 nan 8.190 nan 0.000 0.426 66 L N 3.010 124.211 121.223 -0.037 0.000 2.335 66 L HA 0.657 4.993 4.340 -0.007 0.000 0.268 66 L C 0.387 177.296 176.870 0.065 0.000 1.016 66 L CA -1.063 53.805 54.840 0.046 0.000 0.805 66 L CB 1.310 43.432 42.059 0.105 0.000 1.311 66 L HN 0.718 nan 8.230 nan 0.000 0.456 67 D N 0.231 120.684 120.400 0.089 0.000 2.314 67 D HA 0.119 4.755 4.640 -0.007 0.000 0.252 67 D C 0.635 176.993 176.300 0.097 0.000 1.295 67 D CA 0.088 54.135 54.000 0.078 0.000 0.995 67 D CB 0.520 41.363 40.800 0.072 0.000 1.125 67 D HN 0.556 nan 8.370 nan 0.000 0.537 68 A N -1.137 121.733 122.820 0.082 0.000 2.238 68 A HA 0.066 4.382 4.320 -0.007 0.000 0.210 68 A C 1.599 179.242 177.584 0.098 0.000 1.179 68 A CA 0.853 52.945 52.037 0.091 0.000 0.827 68 A CB -0.658 18.381 19.000 0.065 0.000 0.856 68 A HN 0.639 nan 8.150 nan 0.000 0.488 69 E N -1.071 119.180 120.200 0.085 0.000 2.251 69 E HA 0.089 4.435 4.350 -0.007 0.000 0.194 69 E C 0.942 177.571 176.600 0.049 0.000 0.964 69 E CA 0.810 57.247 56.400 0.061 0.000 0.868 69 E CB -0.906 28.818 29.700 0.040 0.000 0.828 69 E HN 0.108 nan 8.360 nan 0.000 0.481 70 T N 0.111 114.711 114.554 0.077 0.000 2.903 70 T HA 0.136 4.481 4.350 -0.007 0.000 0.314 70 T C 0.401 175.030 174.700 -0.119 0.000 1.078 70 T CA -0.224 61.891 62.100 0.025 0.000 1.114 70 T CB 0.395 69.329 68.868 0.110 0.000 0.987 70 T HN 0.049 nan 8.240 nan 0.000 0.548 71 R N 1.907 122.138 120.500 -0.448 0.000 2.566 71 R HA 0.210 4.546 4.340 -0.007 0.000 0.388 71 R C 0.080 175.454 176.300 -1.543 0.000 0.989 71 R CA -0.101 55.309 56.100 -1.150 0.000 1.164 71 R CB 0.234 30.160 30.300 -0.624 0.000 1.459 71 R HN 0.866 nan 8.270 nan 0.000 0.553 72 T N -2.941 111.072 114.554 -0.903 0.000 2.883 72 T HA 0.717 5.063 4.350 -0.007 0.000 0.301 72 T C -0.983 173.842 174.700 0.209 0.000 1.158 72 T CA -0.725 61.166 62.100 -0.347 0.000 1.007 72 T CB 2.355 71.166 68.868 -0.095 0.000 1.186 72 T HN -0.028 nan 8.240 nan 0.000 0.499 73 F N 0.518 120.599 119.950 0.219 0.000 2.615 73 F HA 0.655 5.178 4.527 -0.007 0.000 0.312 73 F C -1.194 174.665 175.800 0.097 0.000 1.119 73 F CA -0.900 57.235 58.000 0.226 0.000 0.979 73 F CB 1.989 41.189 39.000 0.334 0.000 1.266 73 F HN 0.893 nan 8.300 nan 0.000 0.444 74 K N 3.915 123.839 120.400 -0.795 0.000 2.244 74 K HA 0.506 4.822 4.320 -0.007 0.000 0.260 74 K C -1.969 174.038 176.600 -0.988 0.000 0.951 74 K CA -0.428 55.425 56.287 -0.723 0.000 0.826 74 K CB 1.521 33.783 32.500 -0.397 0.000 1.108 74 K HN 0.773 nan 8.250 nan 0.000 0.433 75 D N 2.742 122.745 120.400 -0.660 0.000 2.890 75 D HA 0.389 5.025 4.640 -0.007 0.000 0.233 75 D C -1.044 175.089 176.300 -0.278 0.000 1.306 75 D CA -0.366 53.396 54.000 -0.397 0.000 0.929 75 D CB 1.810 42.510 40.800 -0.167 0.000 1.512 75 D HN 0.644 nan 8.370 nan 0.000 0.568 83 N N 2.986 121.557 118.700 -0.216 0.000 2.405 83 N HA 0.546 5.282 4.740 -0.007 0.000 0.299 83 N C -1.468 173.889 175.510 -0.254 0.000 1.075 83 N CA -0.268 52.639 53.050 -0.237 0.000 0.884 83 N CB 1.688 40.079 38.487 -0.160 0.000 1.194 83 N HN 0.346 nan 8.380 nan 0.000 0.491 84 Y N -0.377 119.846 120.300 -0.128 0.000 2.487 84 Y HA 0.453 4.999 4.550 -0.007 0.000 0.337 84 Y C -0.014 175.688 175.900 -0.330 0.000 1.076 84 Y CA -0.816 57.216 58.100 -0.115 0.000 1.115 84 Y CB 2.209 40.511 38.460 -0.264 0.000 1.235 84 Y HN 0.245 nan 8.280 nan 0.000 0.468 85 W N 2.669 123.880 121.300 -0.147 0.000 2.656 85 W HA 0.385 5.041 4.660 -0.006 0.000 0.327 85 W C -1.611 174.669 176.519 -0.399 0.000 1.041 85 W CA -1.146 56.033 57.345 -0.276 0.000 1.229 85 W CB 1.758 31.063 29.460 -0.260 0.000 1.397 85 W HN 0.511 nan 8.180 nan 0.000 0.479 86 Y N 1.470 121.662 120.300 -0.180 0.000 2.485 86 Y HA 0.517 5.063 4.550 -0.007 0.000 0.345 86 Y C -0.110 175.685 175.900 -0.174 0.000 0.998 86 Y CA -0.830 57.262 58.100 -0.013 0.000 1.059 86 Y CB 2.211 40.684 38.460 0.021 0.000 1.234 86 Y HN 0.209 nan 8.280 nan 0.000 0.461 87 W N 1.765 123.227 121.300 0.270 0.000 3.138 87 W HA 0.611 5.267 4.660 -0.006 0.000 0.331 87 W C -1.791 174.763 176.519 0.058 0.000 1.166 87 W CA -0.922 56.507 57.345 0.140 0.000 1.212 87 W CB 2.156 31.678 29.460 0.104 0.000 1.399 87 W HN 0.109 nan 8.180 nan 0.000 0.514 88 V N 2.263 122.250 119.914 0.122 0.000 2.409 88 V HA 0.105 4.221 4.120 -0.007 0.000 0.291 88 V C -0.575 175.464 176.094 -0.093 0.000 1.020 88 V CA -0.353 61.830 62.300 -0.194 0.000 0.848 88 V CB 1.758 33.103 31.823 -0.798 0.000 0.990 88 V HN 0.384 nan 8.190 nan 0.000 0.430 89 D N 4.425 124.819 120.400 -0.010 0.000 2.412 89 D HA 0.311 4.947 4.640 -0.007 0.000 0.224 89 D C -0.463 175.819 176.300 -0.030 0.000 1.093 89 D CA -0.171 53.846 54.000 0.027 0.000 0.850 89 D CB 1.642 42.542 40.800 0.167 0.000 1.046 89 D HN 0.242 nan 8.370 nan 0.000 0.507 90 V N 4.912 124.808 119.914 -0.029 0.000 2.389 90 V HA 0.192 4.307 4.120 -0.007 0.000 0.264 90 V C 0.238 176.348 176.094 0.028 0.000 1.049 90 V CA -0.602 61.705 62.300 0.011 0.000 0.932 90 V CB 1.147 33.003 31.823 0.054 0.000 1.011 90 V HN 0.365 nan 8.190 nan 0.000 0.475 91 V N 5.643 125.575 119.914 0.030 0.000 2.370 91 V HA 0.409 4.525 4.120 -0.007 0.000 0.279 91 V C 0.608 176.721 176.094 0.032 0.000 1.029 91 V CA -0.285 62.032 62.300 0.028 0.000 0.870 91 V CB 1.656 33.493 31.823 0.024 0.000 0.984 91 V HN 0.987 nan 8.190 nan 0.000 0.451 92 S N 3.069 118.786 115.700 0.029 0.000 2.671 92 S HA 0.328 4.794 4.470 -0.007 0.000 0.272 92 S C 0.984 175.597 174.600 0.022 0.000 1.174 92 S CA -0.251 57.967 58.200 0.029 0.000 1.004 92 S CB 1.148 64.364 63.200 0.027 0.000 1.077 92 S HN 0.616 nan 8.310 nan 0.000 0.553 93 E N 1.049 121.261 120.200 0.021 0.000 2.058 93 E HA -0.096 4.250 4.350 -0.007 0.000 0.194 93 E C 1.111 177.719 176.600 0.013 0.000 0.997 93 E CA 1.428 57.838 56.400 0.017 0.000 0.801 93 E CB -0.408 29.302 29.700 0.016 0.000 0.746 93 E HN 0.636 nan 8.360 nan 0.000 0.450 94 N N 0.900 119.608 118.700 0.012 0.000 2.485 94 N HA -0.073 4.662 4.740 -0.007 0.000 0.199 94 N C -0.086 175.428 175.510 0.008 0.000 1.236 94 N CA 0.446 53.501 53.050 0.009 0.000 0.852 94 N CB 0.409 38.901 38.487 0.008 0.000 1.018 94 N HN 0.091 nan 8.380 nan 0.000 0.457 95 Q N -1.432 118.373 119.800 0.010 0.000 2.481 95 Q HA -0.182 4.154 4.340 -0.007 0.000 0.258 95 Q C -0.508 175.496 176.000 0.007 0.000 0.961 95 Q CA 0.714 56.522 55.803 0.008 0.000 1.121 95 Q CB -1.818 26.923 28.738 0.005 0.000 1.503 95 Q HN 0.507 nan 8.270 nan 0.000 0.544 96 A N 0.587 123.412 122.820 0.009 0.000 2.401 96 A HA 0.459 4.775 4.320 -0.007 0.000 0.259 96 A C 0.060 177.649 177.584 0.009 0.000 1.103 96 A CA -0.062 51.979 52.037 0.007 0.000 0.789 96 A CB 0.417 19.422 19.000 0.009 0.000 1.035 96 A HN 0.312 nan 8.150 nan 0.000 0.491 97 Q N 1.350 121.151 119.800 0.002 0.000 2.307 97 Q HA 0.484 4.820 4.340 -0.007 0.000 0.262 97 Q C -1.227 174.774 176.000 0.001 0.000 0.961 97 Q CA -0.623 55.180 55.803 0.001 0.000 0.882 97 Q CB 2.196 30.926 28.738 -0.013 0.000 1.264 97 Q HN 0.434 nan 8.270 nan 0.000 0.446 98 V N 3.510 123.431 119.914 0.010 0.000 2.250 98 V HA 0.176 4.292 4.120 -0.007 0.000 0.268 98 V C -0.037 176.068 176.094 0.017 0.000 1.043 98 V CA -0.634 61.677 62.300 0.018 0.000 0.814 98 V CB 1.146 32.989 31.823 0.033 0.000 1.072 98 V HN 0.535 nan 8.190 nan 0.000 0.451 99 V N 4.035 123.956 119.914 0.011 0.000 2.614 99 V HA 0.330 4.446 4.120 -0.007 0.000 0.291 99 V C 1.011 177.149 176.094 0.073 0.000 1.049 99 V CA 0.065 62.380 62.300 0.026 0.000 1.038 99 V CB 1.617 33.430 31.823 -0.016 0.000 0.980 99 V HN 0.947 nan 8.190 nan 0.000 0.481 100 S N 3.892 119.655 115.700 0.106 0.000 2.652 100 S HA 0.331 4.797 4.470 -0.007 0.000 0.267 100 S C 0.046 174.757 174.600 0.185 0.000 1.201 100 S CA -0.591 57.679 58.200 0.117 0.000 0.996 100 S CB 0.397 63.643 63.200 0.077 0.000 1.054 100 S HN 0.912 nan 8.310 nan 0.000 0.561 101 N N 0.181 118.954 118.700 0.121 0.000 2.347 101 N HA 0.517 5.253 4.740 -0.007 0.000 0.253 101 N C -0.465 175.032 175.510 -0.022 0.000 1.274 101 N CA -0.595 52.514 53.050 0.098 0.000 0.941 101 N CB 0.257 38.776 38.487 0.054 0.000 1.200 101 N HN 0.892 nan 8.380 nan 0.000 0.514 102 A N -0.545 122.180 122.820 -0.160 0.000 2.295 102 A HA 0.623 4.939 4.320 -0.007 0.000 0.318 102 A C -0.213 177.189 177.584 -0.303 0.000 1.134 102 A CA -0.648 51.024 52.037 -0.609 0.000 0.827 102 A CB 0.352 18.943 19.000 -0.682 0.000 1.136 102 A HN 0.832 nan 8.150 nan 0.000 0.493 103 V N -1.269 118.449 119.914 -0.327 0.000 2.925 103 V HA 0.923 5.039 4.120 -0.007 0.000 0.311 103 V C -0.439 175.490 176.094 -0.274 0.000 1.104 103 V CA -0.096 62.093 62.300 -0.185 0.000 0.954 103 V CB 1.317 33.102 31.823 -0.064 0.000 1.022 103 V HN 1.220 nan 8.190 nan 0.000 0.427 104 T N 0.886 115.227 114.554 -0.356 0.000 2.900 104 T HA 0.495 4.841 4.350 -0.007 0.000 0.303 104 T C 1.051 175.525 174.700 -0.377 0.000 1.142 104 T CA 0.441 62.165 62.100 -0.626 0.000 1.007 104 T CB 1.969 69.933 68.868 -1.506 0.000 1.156 104 T HN 1.421 nan 8.240 nan 0.000 0.490 105 T N 1.263 115.620 114.554 -0.328 0.000 2.867 105 T HA 0.231 4.576 4.350 -0.007 0.000 0.268 105 T C 1.334 175.916 174.700 -0.196 0.000 1.057 105 T CA 0.836 62.837 62.100 -0.164 0.000 1.136 105 T CB -0.545 68.284 68.868 -0.064 0.000 0.874 105 T HN 0.875 nan 8.240 nan 0.000 0.466 120 E N 0.824 121.036 120.200 0.020 0.000 2.311 120 E HA 0.327 4.673 4.350 -0.007 0.000 0.198 120 E C -0.561 176.134 176.600 0.158 0.000 1.115 120 E CA -0.424 56.019 56.400 0.073 0.000 1.140 120 E CB -0.504 29.244 29.700 0.081 0.000 1.204 120 E HN 0.440 nan 8.360 nan 0.000 0.446 121 c N 2.865 121.545 118.600 0.132 0.000 2.192 121 c HA 0.300 4.866 4.570 -0.007 0.000 0.337 121 c C 0.030 174.193 174.090 0.120 0.000 1.103 121 c CA -0.806 55.654 56.329 0.219 0.000 1.581 121 c CB -1.442 41.148 42.510 0.134 0.000 2.070 121 c HN 0.449 nan 8.230 nan 0.000 0.485 122 K N 3.163 123.623 120.400 0.102 0.000 2.316 122 K HA 0.629 4.945 4.320 -0.007 0.000 0.251 122 K C -3.000 173.597 176.600 -0.005 0.000 0.934 122 K CA -1.654 54.654 56.287 0.034 0.000 0.802 122 K CB 1.436 33.950 32.500 0.024 0.000 1.171 122 K HN 0.140 nan 8.250 nan 0.000 0.426 123 P HA -0.093 nan 4.420 nan 0.000 0.261 123 P C 0.585 177.847 177.300 -0.063 0.000 1.173 123 P CA 1.316 64.391 63.100 -0.041 0.000 0.760 123 P CB 0.517 32.199 31.700 -0.030 0.000 0.783 124 G N 1.386 110.130 108.800 -0.093 0.000 2.213 124 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.236 124 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.236 124 G C 0.470 175.278 174.900 -0.154 0.000 0.991 124 G CA 0.169 45.205 45.100 -0.106 0.000 0.629 124 G HN 0.874 nan 8.290 nan 0.000 0.517 125 A N -0.408 122.289 122.820 -0.205 0.000 2.455 125 A HA 0.626 4.942 4.320 -0.007 0.000 0.244 125 A C 0.576 177.847 177.584 -0.521 0.000 1.099 125 A CA 1.644 53.464 52.037 -0.363 0.000 0.786 125 A CB 0.326 19.056 19.000 -0.450 0.000 1.051 125 A HN 1.092 nan 8.150 nan 0.000 0.508 126 T N 0.669 114.821 114.554 -0.671 0.000 3.237 126 T HA 0.500 4.846 4.350 -0.007 0.000 0.319 126 T C -1.127 173.271 174.700 -0.504 0.000 1.037 126 T CA -0.048 61.739 62.100 -0.521 0.000 1.048 126 T CB 0.325 69.062 68.868 -0.220 0.000 1.081 126 T HN 0.391 nan 8.240 nan 0.000 0.455 127 F N 1.770 121.722 119.950 0.004 0.000 2.458 127 F HA 0.590 5.114 4.527 -0.005 0.000 0.336 127 F C 0.820 176.623 175.800 0.005 0.000 1.114 127 F CA -0.991 57.010 58.000 0.003 0.000 0.987 127 F CB 1.632 40.633 39.000 0.001 0.000 1.130 127 F HN 0.323 nan 8.300 nan 0.000 0.458 128 E N 2.312 122.623 120.200 0.185 0.000 2.256 128 E HA 0.222 4.567 4.350 -0.007 0.000 0.268 128 E C -0.830 175.818 176.600 0.081 0.000 0.877 128 E CA -0.925 55.536 56.400 0.102 0.000 0.757 128 E CB 1.602 31.339 29.700 0.062 0.000 1.183 128 E HN 0.607 nan 8.360 nan 0.000 0.418 129 N N 2.513 121.249 118.700 0.061 0.000 2.716 129 N HA -0.236 4.500 4.740 -0.007 0.000 0.250 129 N C -0.733 174.797 175.510 0.034 0.000 1.033 129 N CA 1.432 54.507 53.050 0.041 0.000 0.727 129 N CB -1.070 37.436 38.487 0.032 0.000 0.950 129 N HN 0.676 nan 8.380 nan 0.000 0.541 130 R N -3.372 117.149 120.500 0.036 0.000 2.712 130 R HA 0.504 4.840 4.340 -0.007 0.000 0.272 130 R C -1.426 174.863 176.300 -0.020 0.000 1.032 130 R CA -0.911 55.193 56.100 0.007 0.000 0.874 130 R CB 0.581 30.883 30.300 0.005 0.000 1.256 130 R HN -0.146 nan 8.270 nan 0.000 0.468 131 T N 1.286 115.810 114.554 -0.050 0.000 2.795 131 T HA 0.498 4.844 4.350 -0.007 0.000 0.282 131 T C -0.775 173.834 174.700 -0.151 0.000 0.980 131 T CA -0.556 61.497 62.100 -0.078 0.000 1.012 131 T CB 1.462 70.300 68.868 -0.050 0.000 0.936 131 T HN 0.302 nan 8.240 nan 0.000 0.457 132 V N 3.362 123.131 119.914 -0.241 0.000 2.540 132 V HA 0.405 4.521 4.120 -0.007 0.000 0.302 132 V C -0.492 175.452 176.094 -0.249 0.000 1.035 132 V CA -0.884 61.200 62.300 -0.360 0.000 0.873 132 V CB 2.004 33.317 31.823 -0.849 0.000 0.992 132 V HN 0.807 nan 8.190 nan 0.000 0.428 133 D N 2.831 123.123 120.400 -0.178 0.000 2.349 133 D HA 0.287 4.923 4.640 -0.007 0.000 0.232 133 D C 0.394 176.633 176.300 -0.101 0.000 1.071 133 D CA -0.313 53.621 54.000 -0.110 0.000 0.832 133 D CB 1.823 42.585 40.800 -0.064 0.000 1.086 133 D HN 0.608 nan 8.370 nan 0.000 0.504 134 c N 2.361 120.912 118.600 -0.082 0.000 2.697 134 c HA 0.317 4.883 4.570 -0.007 0.000 0.267 134 c C 1.656 175.727 174.090 -0.031 0.000 1.278 134 c CA -0.006 56.290 56.329 -0.054 0.000 1.708 134 c CB -1.029 41.454 42.510 -0.044 0.000 1.860 134 c HN 0.882 nan 8.230 nan 0.000 0.589 135 G N 0.922 109.707 108.800 -0.025 0.000 2.321 135 G HA2 0.022 3.978 3.960 -0.007 0.000 0.287 135 G HA3 0.022 3.978 3.960 -0.007 0.000 0.287 135 G C 1.004 175.902 174.900 -0.003 0.000 1.018 135 G CA 0.616 45.711 45.100 -0.008 0.000 0.855 135 G HN 1.581 nan 8.290 nan 0.000 0.507 136 G N -2.833 105.961 108.800 -0.010 0.000 2.143 136 G HA2 0.039 3.995 3.960 -0.007 0.000 0.248 136 G HA3 0.039 3.995 3.960 -0.007 0.000 0.248 136 G C 0.954 175.845 174.900 -0.016 0.000 0.991 136 G CA 1.126 46.220 45.100 -0.010 0.000 0.689 136 G HN 2.307 nan 8.290 nan 0.000 0.522 137 V N -1.925 117.978 119.914 -0.018 0.000 2.924 137 V HA 0.755 4.871 4.120 -0.007 0.000 0.305 137 V C 0.569 176.648 176.094 -0.025 0.000 1.073 137 V CA 0.301 62.592 62.300 -0.015 0.000 1.098 137 V CB 1.389 33.207 31.823 -0.008 0.000 1.000 137 V HN 0.382 nan 8.190 nan 0.000 0.484 138 T N 6.223 120.765 114.554 -0.020 0.000 2.758 138 T HA 0.676 5.022 4.350 -0.007 0.000 0.285 138 T C -0.017 174.671 174.700 -0.020 0.000 0.981 138 T CA -0.062 62.022 62.100 -0.026 0.000 0.965 138 T CB 0.614 69.471 68.868 -0.019 0.000 0.927 138 T HN 0.912 nan 8.240 nan 0.000 0.448 139 I N -0.028 120.526 120.570 -0.027 0.000 3.170 139 I HA 1.039 5.205 4.170 -0.007 0.000 0.312 139 I C 0.143 176.249 176.117 -0.019 0.000 1.085 139 I CA -0.980 60.309 61.300 -0.018 0.000 0.999 139 I CB 2.257 40.250 38.000 -0.012 0.000 1.233 139 I HN 0.761 nan 8.210 nan 0.000 0.467 140 G N 0.643 109.435 108.800 -0.012 0.000 2.315 140 G HA2 0.461 4.417 3.960 -0.007 0.000 0.294 140 G HA3 0.461 4.417 3.960 -0.007 0.000 0.294 140 G C -0.623 174.273 174.900 -0.006 0.000 1.300 140 G CA 0.086 45.182 45.100 -0.007 0.000 0.843 140 G HN 1.046 nan 8.290 nan 0.000 0.527 141 T N -3.549 111.004 114.554 -0.002 0.000 3.414 141 T HA 0.705 5.051 4.350 -0.007 0.000 0.143 141 T C 0.763 175.463 174.700 0.001 0.000 0.856 141 T CA 1.342 63.439 62.100 -0.005 0.000 0.849 141 T CB 0.341 69.202 68.868 -0.012 0.000 1.227 141 T HN 2.222 nan 8.240 nan 0.000 0.278 142 S N -0.766 114.936 115.700 0.003 0.000 2.656 142 S HA 0.678 5.144 4.470 -0.007 0.000 0.273 142 S C -1.379 173.228 174.600 0.012 0.000 1.168 142 S CA -0.581 57.623 58.200 0.007 0.000 0.817 142 S CB 1.689 64.890 63.200 0.002 0.000 1.146 142 S HN 1.308 nan 8.310 nan 0.000 0.475 143 c N 2.912 121.520 118.600 0.013 0.000 3.354 143 c HA 0.578 5.144 4.570 -0.007 0.000 0.314 143 c C -2.200 171.897 174.090 0.012 0.000 1.019 143 c CA -0.824 55.515 56.329 0.017 0.000 1.293 143 c CB -1.208 41.318 42.510 0.028 0.000 1.747 143 c HN 0.983 nan 8.230 nan 0.000 0.580 152 P HA 0.122 nan 4.420 nan 0.000 0.276 152 P C 0.341 177.510 177.300 -0.218 0.000 1.235 152 P CA -0.253 62.573 63.100 -0.456 0.000 0.772 152 P CB 0.866 32.084 31.700 -0.804 0.000 0.871 153 L N 2.598 123.737 121.223 -0.141 0.000 2.131 153 L HA 0.089 4.425 4.340 -0.007 0.000 0.206 153 L C 1.026 177.837 176.870 -0.099 0.000 1.087 153 L CA 1.054 55.842 54.840 -0.087 0.000 0.767 153 L CB -0.158 41.875 42.059 -0.043 0.000 0.917 153 L HN 0.325 nan 8.230 nan 0.000 0.441 154 I N 0.143 120.658 120.570 -0.093 0.000 2.533 154 I HA 0.339 4.505 4.170 -0.007 0.000 0.290 154 I C -0.808 175.259 176.117 -0.083 0.000 1.056 154 I CA -0.607 60.632 61.300 -0.101 0.000 1.057 154 I CB 2.249 40.264 38.000 0.024 0.000 1.240 154 I HN -0.183 nan 8.210 nan 0.000 0.423 155 I N 6.382 126.864 120.570 -0.148 0.000 2.406 155 I HA 0.442 4.608 4.170 -0.007 0.000 0.290 155 I C -0.295 175.801 176.117 -0.035 0.000 0.999 155 I CA -0.187 61.080 61.300 -0.054 0.000 1.124 155 I CB 1.639 39.599 38.000 -0.067 0.000 1.289 155 I HN 0.253 nan 8.210 nan 0.000 0.441 156 L N 6.630 127.885 121.223 0.055 0.000 2.329 156 L HA 0.589 4.925 4.340 -0.007 0.000 0.279 156 L C -0.335 176.572 176.870 0.061 0.000 1.014 156 L CA -0.777 54.117 54.840 0.090 0.000 0.814 156 L CB 1.370 43.499 42.059 0.117 0.000 1.257 156 L HN 0.462 nan 8.230 nan 0.000 0.424 157 K N 2.891 123.329 120.400 0.063 0.000 2.616 157 K HA 0.208 4.523 4.320 -0.007 0.000 0.241 157 K C -0.359 176.270 176.600 0.049 0.000 0.961 157 K CA -0.667 55.645 56.287 0.043 0.000 0.942 157 K CB 1.160 33.678 32.500 0.031 0.000 1.153 157 K HN 0.569 nan 8.250 nan 0.000 0.452 158 N N 1.290 120.014 118.700 0.040 0.000 2.721 158 N HA -0.252 4.484 4.740 -0.007 0.000 0.249 158 N C -1.389 174.148 175.510 0.045 0.000 1.072 158 N CA 1.057 54.129 53.050 0.035 0.000 0.710 158 N CB -0.425 38.080 38.487 0.029 0.000 0.993 158 N HN 0.731 nan 8.380 nan 0.000 0.547 159 A N -1.393 121.464 122.820 0.062 0.000 2.437 159 A HA 0.860 5.176 4.320 -0.007 0.000 0.292 159 A C -0.135 177.485 177.584 0.061 0.000 1.173 159 A CA -0.161 51.921 52.037 0.074 0.000 0.785 159 A CB 1.577 20.661 19.000 0.140 0.000 1.351 159 A HN 0.196 nan 8.150 nan 0.000 0.431 160 T N 0.010 114.584 114.554 0.035 0.000 2.876 160 T HA 0.591 4.937 4.350 -0.007 0.000 0.289 160 T C -1.338 173.347 174.700 -0.025 0.000 1.014 160 T CA -0.371 61.735 62.100 0.010 0.000 0.986 160 T CB 1.507 70.368 68.868 -0.011 0.000 1.021 160 T HN 1.090 nan 8.240 nan 0.000 0.458 161 V N 3.817 123.725 119.914 -0.010 0.000 2.709 161 V HA 0.853 4.969 4.120 -0.007 0.000 0.308 161 V C -1.528 174.538 176.094 -0.047 0.000 1.062 161 V CA -0.713 61.559 62.300 -0.046 0.000 0.901 161 V CB 1.623 33.474 31.823 0.048 0.000 1.003 161 V HN 0.941 nan 8.190 nan 0.000 0.425 162 K N 3.505 123.863 120.400 -0.070 0.000 2.502 162 K HA 0.556 4.872 4.320 -0.007 0.000 0.257 162 K C -0.638 175.930 176.600 -0.053 0.000 0.938 162 K CA -0.716 55.539 56.287 -0.052 0.000 0.819 162 K CB 1.645 34.124 32.500 -0.036 0.000 1.333 162 K HN 0.745 nan 8.250 nan 0.000 0.434 163 N N 0.340 119.014 118.700 -0.042 0.000 2.568 163 N HA -0.218 4.518 4.740 -0.007 0.000 0.277 163 N C -1.624 173.852 175.510 -0.057 0.000 1.200 163 N CA 0.426 53.456 53.050 -0.032 0.000 0.702 163 N CB -0.759 37.724 38.487 -0.006 0.000 0.889 163 N HN 0.555 nan 8.380 nan 0.000 0.546 164 L N 0.445 121.609 121.223 -0.097 0.000 2.482 164 L HA 0.549 4.885 4.340 -0.007 0.000 0.263 164 L C -0.825 175.937 176.870 -0.180 0.000 0.957 164 L CA -0.646 54.121 54.840 -0.122 0.000 0.836 164 L CB 1.985 43.965 42.059 -0.132 0.000 1.324 164 L HN 0.353 nan 8.230 nan 0.000 0.406 165 R N 4.918 125.333 120.500 -0.141 0.000 2.514 165 R HA 0.679 5.015 4.340 -0.007 0.000 0.301 165 R C -1.393 174.812 176.300 -0.158 0.000 0.962 165 R CA -0.756 55.254 56.100 -0.149 0.000 0.882 165 R CB 1.192 31.448 30.300 -0.072 0.000 1.143 165 R HN 0.630 nan 8.270 nan 0.000 0.452 166 I N 4.216 124.665 120.570 -0.203 0.000 2.330 166 I HA 0.115 4.280 4.170 -0.007 0.000 0.289 166 I C 0.526 176.624 176.117 -0.032 0.000 1.001 166 I CA -0.387 60.829 61.300 -0.141 0.000 1.193 166 I CB 1.230 39.096 38.000 -0.224 0.000 1.345 166 I HN 0.740 nan 8.210 nan 0.000 0.461 167 S N 4.415 120.109 115.700 -0.010 0.000 2.558 167 S HA 0.138 4.604 4.470 -0.007 0.000 0.287 167 S C 1.313 175.942 174.600 0.049 0.000 1.321 167 S CA 0.026 58.236 58.200 0.016 0.000 1.048 167 S CB 1.112 64.318 63.200 0.010 0.000 0.844 167 S HN 0.741 nan 8.310 nan 0.000 0.512 168 A N 2.421 125.276 122.820 0.058 0.000 2.067 168 A HA 0.009 4.325 4.320 -0.007 0.000 0.219 168 A C 2.294 179.917 177.584 0.064 0.000 1.158 168 A CA 1.361 53.447 52.037 0.080 0.000 0.661 168 A CB -0.993 18.055 19.000 0.079 0.000 0.801 168 A HN 1.255 nan 8.150 nan 0.000 0.452 169 S N -1.978 113.749 115.700 0.044 0.000 2.497 169 S HA 0.259 4.725 4.470 -0.007 0.000 0.221 169 S C 1.422 176.040 174.600 0.030 0.000 1.037 169 S CA 0.609 58.829 58.200 0.034 0.000 0.920 169 S CB -0.165 63.049 63.200 0.024 0.000 0.800 169 S HN 0.614 nan 8.310 nan 0.000 0.505 170 G N 0.655 109.473 108.800 0.030 0.000 3.820 170 G HA2 0.507 4.463 3.960 -0.007 0.000 0.293 170 G HA3 0.507 4.463 3.960 -0.007 0.000 0.293 170 G C 0.902 175.822 174.900 0.034 0.000 1.152 170 G CA 0.014 45.128 45.100 0.023 0.000 0.921 170 G HN 0.486 nan 8.290 nan 0.000 0.544 171 G N 0.970 109.805 108.800 0.058 0.000 2.491 171 G HA2 0.164 4.120 3.960 -0.007 0.000 0.218 171 G HA3 0.164 4.120 3.960 -0.007 0.000 0.218 171 G C 1.413 176.357 174.900 0.073 0.000 1.180 171 G CA 1.550 46.706 45.100 0.092 0.000 0.774 171 G HN 1.536 nan 8.290 nan 0.000 0.562 172 A N -0.020 122.827 122.820 0.044 0.000 5.585 172 A HA -0.297 4.019 4.320 -0.007 0.000 0.295 172 A C 1.034 178.636 177.584 0.029 0.000 1.985 172 A CA 1.756 53.805 52.037 0.019 0.000 0.716 172 A CB -1.447 17.549 19.000 -0.008 0.000 1.237 172 A HN 0.584 nan 8.150 nan 0.000 0.371 173 D N 0.455 120.853 120.400 -0.005 0.000 2.491 173 D HA 0.453 5.089 4.640 -0.007 0.000 0.228 173 D C 1.206 177.531 176.300 0.042 0.000 1.183 173 D CA 2.149 56.159 54.000 0.016 0.000 0.827 173 D CB -0.703 40.091 40.800 -0.009 0.000 0.989 173 D HN 1.762 nan 8.370 nan 0.000 0.494 174 G N 0.534 109.392 108.800 0.096 0.000 2.614 174 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.303 174 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.303 174 G C 0.194 175.173 174.900 0.133 0.000 1.270 174 G CA 0.322 45.550 45.100 0.212 0.000 0.988 174 G HN 0.346 nan 8.290 nan 0.000 0.551 175 I N 0.972 121.693 120.570 0.252 0.000 2.460 175 I HA 0.453 4.619 4.170 -0.007 0.000 0.298 175 I C 0.172 176.470 176.117 0.302 0.000 0.989 175 I CA -0.524 60.894 61.300 0.198 0.000 1.173 175 I CB 1.665 39.795 38.000 0.217 0.000 1.338 175 I HN 0.467 nan 8.210 nan 0.000 0.456 176 H N 3.664 122.759 119.070 0.042 0.000 2.495 176 H HA 0.301 4.851 4.556 -0.009 0.000 0.348 176 H C -1.181 174.152 175.328 0.008 0.000 1.113 176 H CA -0.714 55.342 56.048 0.014 0.000 1.195 176 H CB 2.446 32.206 29.762 -0.005 0.000 1.521 176 H HN 0.552 nan 8.280 nan 0.000 0.509 177 c N 4.690 123.323 118.600 0.055 0.000 2.250 177 c HA 0.170 4.736 4.570 -0.007 0.000 0.319 177 c C 0.621 174.699 174.090 -0.020 0.000 1.124 177 c CA -0.636 55.704 56.329 0.018 0.000 1.527 177 c CB -1.156 41.345 42.510 -0.015 0.000 2.001 177 c HN 0.806 nan 8.230 nan 0.000 0.435 178 D N 2.206 122.611 120.400 0.008 0.000 2.350 178 D HA 0.117 4.753 4.640 -0.007 0.000 0.213 178 D C 0.622 176.917 176.300 -0.009 0.000 1.031 178 D CA 0.873 54.867 54.000 -0.010 0.000 0.861 178 D CB 0.459 41.268 40.800 0.014 0.000 0.926 178 D HN 0.742 nan 8.370 nan 0.000 0.520 179 S N -1.809 113.891 115.700 0.000 0.000 2.580 179 S HA 0.521 4.987 4.470 -0.007 0.000 0.281 179 S C 0.389 174.995 174.600 0.010 0.000 1.129 179 S CA -0.289 57.913 58.200 0.004 0.000 0.862 179 S CB 1.555 64.759 63.200 0.007 0.000 1.090 179 S HN 0.305 nan 8.310 nan 0.000 0.451 180 G N 2.751 111.557 108.800 0.012 0.000 2.566 180 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.280 180 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.280 180 G C -0.866 174.043 174.900 0.015 0.000 1.225 180 G CA 0.147 45.257 45.100 0.016 0.000 0.966 180 G HN 1.217 nan 8.290 nan 0.000 0.560 181 N N 0.442 119.153 118.700 0.017 0.000 2.424 181 N HA 0.536 5.272 4.740 -0.007 0.000 0.271 181 N C -0.407 175.114 175.510 0.018 0.000 0.985 181 N CA 0.029 53.087 53.050 0.015 0.000 0.921 181 N CB 1.253 39.749 38.487 0.014 0.000 1.149 181 N HN 0.753 nan 8.380 nan 0.000 0.492 182 c N 0.566 119.175 118.600 0.014 0.000 2.562 182 c HA 0.724 5.289 4.570 -0.007 0.000 0.332 182 c C 0.432 174.531 174.090 0.014 0.000 1.201 182 c CA -0.515 55.828 56.329 0.024 0.000 1.803 182 c CB 1.690 44.219 42.510 0.032 0.000 2.328 182 c HN 0.572 nan 8.230 nan 0.000 0.500 183 T N 1.971 116.536 114.554 0.019 0.000 2.937 183 T HA 0.475 4.821 4.350 -0.007 0.000 0.297 183 T C -0.758 173.951 174.700 0.015 0.000 0.991 183 T CA -0.046 62.059 62.100 0.007 0.000 0.990 183 T CB 0.514 69.382 68.868 0.000 0.000 0.991 183 T HN 0.468 nan 8.240 nan 0.000 0.440 184 I N 3.216 123.794 120.570 0.014 0.000 2.347 184 I HA 0.333 4.499 4.170 -0.007 0.000 0.283 184 I C 0.309 176.429 176.117 0.006 0.000 1.058 184 I CA -0.474 60.844 61.300 0.030 0.000 1.202 184 I CB 0.930 38.983 38.000 0.090 0.000 1.386 184 I HN 0.525 nan 8.210 nan 0.000 0.475 185 E N 6.271 126.463 120.200 -0.012 0.000 2.113 185 E HA 0.177 4.523 4.350 -0.007 0.000 0.273 185 E C -0.094 176.488 176.600 -0.031 0.000 0.924 185 E CA -0.577 55.810 56.400 -0.021 0.000 0.764 185 E CB 0.686 30.374 29.700 -0.020 0.000 1.104 185 E HN 0.520 nan 8.360 nan 0.000 0.406 186 N N 2.885 121.572 118.700 -0.023 0.000 2.671 186 N HA -0.165 4.571 4.740 -0.007 0.000 0.261 186 N C -1.931 173.543 175.510 -0.061 0.000 1.053 186 N CA 0.552 53.587 53.050 -0.024 0.000 0.732 186 N CB -0.790 37.685 38.487 -0.021 0.000 0.887 186 N HN 0.187 nan 8.380 nan 0.000 0.546 187 V N 2.714 122.564 119.914 -0.106 0.000 2.483 187 V HA 0.525 4.641 4.120 -0.007 0.000 0.295 187 V C 0.879 176.757 176.094 -0.360 0.000 1.035 187 V CA -0.656 61.420 62.300 -0.374 0.000 0.896 187 V CB 1.697 33.092 31.823 -0.713 0.000 0.986 187 V HN 0.253 nan 8.190 nan 0.000 0.447 188 I N 3.825 124.184 120.570 -0.351 0.000 2.362 188 I HA 0.326 4.492 4.170 -0.007 0.000 0.289 188 I C -0.682 175.338 176.117 -0.162 0.000 0.994 188 I CA -0.335 60.902 61.300 -0.104 0.000 1.158 188 I CB 1.386 39.375 38.000 -0.018 0.000 1.315 188 I HN 0.526 nan 8.210 nan 0.000 0.451 189 W N 6.164 127.523 121.300 0.097 0.000 2.288 189 W HA 0.253 4.908 4.660 -0.008 0.000 0.325 189 W C 0.912 177.497 176.519 0.111 0.000 1.019 189 W CA -0.548 56.857 57.345 0.100 0.000 1.403 189 W CB 1.173 30.708 29.460 0.125 0.000 1.226 189 W HN 0.626 nan 8.180 nan 0.000 0.391 190 E N 1.247 121.582 120.200 0.226 0.000 2.160 190 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 190 E C -0.165 176.607 176.600 0.287 0.000 0.991 190 E CA 1.527 58.039 56.400 0.187 0.000 0.810 190 E CB 0.341 30.100 29.700 0.098 0.000 0.742 190 E HN 0.390 nan 8.360 nan 0.000 0.466 191 D N -1.200 119.361 120.400 0.268 0.000 2.484 191 D HA 0.175 4.811 4.640 -0.007 0.000 0.206 191 D C -0.978 175.433 176.300 0.185 0.000 1.322 191 D CA -0.211 53.916 54.000 0.213 0.000 0.913 191 D CB 0.723 41.623 40.800 0.168 0.000 1.559 191 D HN -0.174 nan 8.370 nan 0.000 0.565 192 I N 3.164 123.823 120.570 0.149 0.000 2.683 192 I HA 0.031 4.197 4.170 -0.007 0.000 0.286 192 I C 1.436 177.596 176.117 0.073 0.000 1.175 192 I CA -0.321 61.054 61.300 0.125 0.000 1.429 192 I CB 0.776 38.791 38.000 0.025 0.000 1.371 192 I HN 0.578 nan 8.210 nan 0.000 0.569 193 c N 5.715 124.369 118.600 0.089 0.000 7.082 193 c HA 0.034 4.600 4.570 -0.007 0.000 0.240 193 c C 2.439 176.546 174.090 0.029 0.000 1.641 193 c CA 0.294 56.655 56.329 0.053 0.000 1.770 193 c CB -0.309 42.237 42.510 0.060 0.000 1.863 193 c HN 0.850 nan 8.230 nan 0.000 0.403 194 E N 1.127 121.346 120.200 0.032 0.000 2.014 194 E HA 0.045 4.391 4.350 -0.007 0.000 0.190 194 E C -0.274 176.330 176.600 0.007 0.000 0.980 194 E CA 1.439 57.849 56.400 0.017 0.000 0.807 194 E CB -0.370 29.345 29.700 0.025 0.000 0.770 194 E HN 0.884 nan 8.360 nan 0.000 0.451 195 D N -2.562 117.850 120.400 0.020 0.000 2.886 195 D HA 0.403 5.039 4.640 -0.007 0.000 0.216 195 D C 0.106 176.394 176.300 -0.021 0.000 1.256 195 D CA 0.033 54.023 54.000 -0.017 0.000 0.844 195 D CB 1.192 41.978 40.800 -0.023 0.000 1.669 195 D HN -0.002 nan 8.370 nan 0.000 0.513 196 A N 1.910 124.619 122.820 -0.186 0.000 1.873 196 A HA 0.331 4.647 4.320 -0.007 0.000 0.218 196 A C 1.133 178.694 177.584 -0.038 0.000 1.193 196 A CA 1.746 53.513 52.037 -0.450 0.000 0.629 196 A CB -0.611 17.667 19.000 -1.204 0.000 0.826 196 A HN 1.265 nan 8.150 nan 0.000 0.447 197 A N -2.794 119.988 122.820 -0.065 0.000 2.547 197 A HA 0.611 4.927 4.320 -0.007 0.000 0.297 197 A C -0.579 177.014 177.584 0.014 0.000 1.056 197 A CA -0.138 51.942 52.037 0.072 0.000 0.688 197 A CB 1.016 20.056 19.000 0.066 0.000 1.282 197 A HN 0.198 nan 8.150 nan 0.000 0.400 198 T N 1.919 116.490 114.554 0.029 0.000 2.824 198 T HA 0.426 4.771 4.350 -0.007 0.000 0.282 198 T C -0.554 174.047 174.700 -0.165 0.000 0.993 198 T CA -0.504 61.532 62.100 -0.107 0.000 0.967 198 T CB 1.188 69.917 68.868 -0.231 0.000 0.960 198 T HN 0.583 nan 8.240 nan 0.000 0.441 199 N N 2.220 120.801 118.700 -0.199 0.000 2.439 199 N HA 0.271 5.007 4.740 -0.007 0.000 0.249 199 N C -0.251 175.124 175.510 -0.226 0.000 1.003 199 N CA -0.444 52.452 53.050 -0.257 0.000 0.942 199 N CB 0.246 38.426 38.487 -0.511 0.000 1.115 199 N HN 0.576 nan 8.380 nan 0.000 0.505 200 N N 1.033 119.630 118.700 -0.171 0.000 2.299 200 N HA 0.267 5.003 4.740 -0.007 0.000 0.246 200 N C 0.280 175.747 175.510 -0.073 0.000 1.254 200 N CA -0.530 52.446 53.050 -0.123 0.000 0.879 200 N CB 1.222 39.620 38.487 -0.148 0.000 1.214 200 N HN 0.490 nan 8.380 nan 0.000 0.510 201 G N 0.116 108.873 108.800 -0.071 0.000 3.122 201 G HA2 0.185 4.141 3.960 -0.007 0.000 0.180 201 G HA3 0.185 4.141 3.960 -0.007 0.000 0.180 201 G C 0.404 175.300 174.900 -0.007 0.000 1.279 201 G CA -0.138 44.943 45.100 -0.031 0.000 0.987 201 G HN -0.104 nan 8.290 nan 0.000 0.589 202 K N -1.569 118.838 120.400 0.012 0.000 2.202 202 K HA 0.292 4.608 4.320 -0.007 0.000 0.201 202 K C 0.063 176.696 176.600 0.055 0.000 1.051 202 K CA 0.851 57.163 56.287 0.042 0.000 0.977 202 K CB 0.432 32.955 32.500 0.038 0.000 0.792 202 K HN 0.396 nan 8.250 nan 0.000 0.469 203 T N 0.273 114.841 114.554 0.024 0.000 3.237 203 T HA 0.323 4.669 4.350 -0.007 0.000 0.319 203 T C -1.404 173.290 174.700 -0.010 0.000 1.037 203 T CA -0.507 61.606 62.100 0.022 0.000 1.048 203 T CB 1.350 70.234 68.868 0.027 0.000 1.081 203 T HN 0.058 nan 8.240 nan 0.000 0.455 204 M N 3.388 122.968 119.600 -0.032 0.000 2.078 204 M HA 0.433 4.909 4.480 -0.007 0.000 0.320 204 M C -1.079 175.197 176.300 -0.039 0.000 0.969 204 M CA -0.290 54.985 55.300 -0.041 0.000 0.929 204 M CB 0.767 33.321 32.600 -0.076 0.000 1.504 204 M HN 0.508 nan 8.290 nan 0.000 0.419 205 T N 5.766 120.301 114.554 -0.031 0.000 2.758 205 T HA 0.484 4.830 4.350 -0.007 0.000 0.285 205 T C -0.174 174.491 174.700 -0.059 0.000 0.981 205 T CA -0.506 61.568 62.100 -0.043 0.000 0.965 205 T CB 0.732 69.584 68.868 -0.028 0.000 0.927 205 T HN 0.453 nan 8.240 nan 0.000 0.448 206 I N 4.363 124.870 120.570 -0.105 0.000 2.297 206 I HA 0.268 4.434 4.170 -0.007 0.000 0.291 206 I C -0.095 175.955 176.117 -0.110 0.000 1.033 206 I CA -0.718 60.485 61.300 -0.163 0.000 1.253 206 I CB 0.884 38.643 38.000 -0.401 0.000 1.396 206 I HN 0.330 nan 8.210 nan 0.000 0.476 207 V N 6.553 126.431 119.914 -0.060 0.000 2.294 207 V HA 0.681 4.797 4.120 -0.007 0.000 0.272 207 V C 0.867 176.947 176.094 -0.023 0.000 1.027 207 V CA -0.040 62.238 62.300 -0.037 0.000 0.823 207 V CB 0.420 32.224 31.823 -0.033 0.000 1.030 207 V HN 1.102 nan 8.190 nan 0.000 0.457 208 G N 4.025 112.833 108.800 0.012 0.000 2.562 208 G HA2 0.339 4.295 3.960 -0.007 0.000 0.250 208 G HA3 0.339 4.295 3.960 -0.007 0.000 0.250 208 G C 0.427 175.453 174.900 0.210 0.000 1.269 208 G CA -0.259 44.858 45.100 0.028 0.000 0.919 208 G HN 2.436 nan 8.290 nan 0.000 0.574 209 G N -2.440 106.458 108.800 0.164 0.000 2.705 209 G HA2 0.353 4.309 3.960 -0.007 0.000 0.686 209 G HA3 0.353 4.309 3.960 -0.007 0.000 0.686 209 G C -0.809 174.327 174.900 0.393 0.000 1.285 209 G CA 0.191 45.479 45.100 0.314 0.000 0.800 209 G HN 1.725 nan 8.290 nan 0.000 0.611 210 I N 1.152 121.911 120.570 0.315 0.000 2.433 210 I HA 0.727 4.893 4.170 -0.007 0.000 0.292 210 I C 0.580 176.904 176.117 0.345 0.000 1.001 210 I CA -0.269 61.115 61.300 0.141 0.000 1.119 210 I CB 2.095 40.097 38.000 0.004 0.000 1.289 210 I HN 1.286 nan 8.210 nan 0.000 0.438 211 A N 4.780 127.687 122.820 0.145 0.000 2.363 211 A HA 0.625 4.941 4.320 -0.007 0.000 0.296 211 A C -1.090 176.608 177.584 0.190 0.000 1.237 211 A CA -0.432 51.766 52.037 0.268 0.000 0.773 211 A CB 0.113 19.172 19.000 0.098 0.000 1.153 211 A HN 0.762 nan 8.150 nan 0.000 0.473 212 H N 1.929 121.101 119.070 0.170 0.000 2.479 212 H HA 0.728 5.280 4.556 -0.007 0.000 0.335 212 H C -0.412 174.962 175.328 0.076 0.000 1.142 212 H CA -0.142 55.967 56.048 0.101 0.000 1.234 212 H CB 1.148 30.929 29.762 0.031 0.000 1.503 212 H HN 0.713 nan 8.280 nan 0.000 0.510 213 N N 2.194 120.327 118.700 -0.945 0.000 2.405 213 N HA 0.621 5.357 4.740 -0.007 0.000 0.274 213 N C -1.971 173.052 175.510 -0.813 0.000 1.170 213 N CA -0.103 52.511 53.050 -0.726 0.000 0.848 213 N CB 1.867 40.007 38.487 -0.578 0.000 1.629 213 N HN 0.807 nan 8.380 nan 0.000 0.481 224 K N 0.508 120.894 120.400 -0.022 0.000 2.244 224 K HA 0.602 4.918 4.320 -0.007 0.000 0.260 224 K C 0.020 176.594 176.600 -0.043 0.000 0.951 224 K CA -0.711 55.554 56.287 -0.037 0.000 0.826 224 K CB 2.203 34.660 32.500 -0.073 0.000 1.108 224 K HN 0.253 nan 8.250 nan 0.000 0.433 225 V N 2.580 122.467 119.914 -0.046 0.000 2.284 225 V HA 0.061 4.177 4.120 -0.007 0.000 0.236 225 V C 0.527 176.546 176.094 -0.125 0.000 1.044 225 V CA 0.680 62.916 62.300 -0.106 0.000 1.019 225 V CB -0.152 31.611 31.823 -0.100 0.000 0.657 225 V HN 0.536 nan 8.190 nan 0.000 0.465 226 L N 1.470 122.663 121.223 -0.049 0.000 2.287 226 L HA 0.571 4.907 4.340 -0.007 0.000 0.287 226 L C -0.560 176.276 176.870 -0.057 0.000 1.022 226 L CA -0.251 54.581 54.840 -0.014 0.000 0.814 226 L CB 1.312 43.447 42.059 0.127 0.000 1.217 226 L HN 0.253 nan 8.230 nan 0.000 0.420 227 Q N 2.311 122.057 119.800 -0.089 0.000 2.293 227 Q HA 0.293 4.629 4.340 -0.007 0.000 0.261 227 Q C -1.287 174.643 176.000 -0.116 0.000 0.960 227 Q CA -0.282 55.428 55.803 -0.155 0.000 0.882 227 Q CB 1.199 29.863 28.738 -0.124 0.000 1.275 227 Q HN 0.518 nan 8.270 nan 0.000 0.445 228 H N 3.384 122.278 119.070 -0.293 0.000 2.685 228 H HA 0.426 4.978 4.556 -0.008 0.000 0.307 228 H C -0.266 174.952 175.328 -0.184 0.000 1.017 228 H CA -0.148 55.806 56.048 -0.156 0.000 1.237 228 H CB 0.815 30.541 29.762 -0.060 0.000 1.409 228 H HN 0.893 nan 8.280 nan 0.000 0.488 229 N N 1.733 120.463 118.700 0.051 0.000 2.463 229 N HA -0.030 4.706 4.740 -0.007 0.000 0.183 229 N C 0.168 175.690 175.510 0.021 0.000 1.064 229 N CA 0.082 53.124 53.050 -0.013 0.000 0.879 229 N CB 0.564 39.002 38.487 -0.081 0.000 1.148 229 N HN 0.455 nan 8.380 nan 0.000 0.451 230 S N 0.858 116.602 115.700 0.073 0.000 2.608 230 S HA 0.264 4.730 4.470 -0.007 0.000 0.261 230 S C -0.140 174.503 174.600 0.072 0.000 1.314 230 S CA -0.353 57.876 58.200 0.047 0.000 0.992 230 S CB 1.190 64.403 63.200 0.023 0.000 0.935 230 S HN 0.027 nan 8.310 nan 0.000 0.564 231 K N 0.478 120.878 120.400 -0.000 0.000 2.221 231 K HA 0.396 4.712 4.320 -0.007 0.000 0.243 231 K C -0.001 176.583 176.600 -0.026 0.000 0.968 231 K CA -0.874 55.377 56.287 -0.061 0.000 0.846 231 K CB 0.667 33.102 32.500 -0.109 0.000 1.141 231 K HN 0.791 nan 8.250 nan 0.000 0.434 232 N N 1.195 119.842 118.700 -0.088 0.000 2.727 232 N HA -0.188 4.548 4.740 -0.007 0.000 0.249 232 N C -1.359 174.226 175.510 0.125 0.000 1.048 232 N CA 0.645 53.699 53.050 0.007 0.000 0.714 232 N CB -0.559 37.956 38.487 0.047 0.000 0.959 232 N HN 0.694 nan 8.380 nan 0.000 0.544 233 S N -1.355 114.431 115.700 0.144 0.000 2.632 233 S HA 0.754 5.219 4.470 -0.007 0.000 0.289 233 S C -0.457 174.415 174.600 0.454 0.000 1.115 233 S CA -0.625 57.749 58.200 0.289 0.000 0.889 233 S CB 2.543 65.910 63.200 0.279 0.000 1.116 233 S HN 0.107 nan 8.310 nan 0.000 0.486 234 T N 1.625 116.412 114.554 0.388 0.000 2.861 234 T HA 0.629 4.975 4.350 -0.007 0.000 0.287 234 T C -0.963 173.869 174.700 0.220 0.000 1.003 234 T CA -0.507 61.822 62.100 0.382 0.000 0.977 234 T CB 1.712 70.720 68.868 0.234 0.000 0.996 234 T HN 0.664 nan 8.240 nan 0.000 0.448 235 T N 2.769 117.450 114.554 0.212 0.000 2.770 235 T HA 0.567 4.913 4.350 -0.007 0.000 0.283 235 T C -0.196 174.463 174.700 -0.068 0.000 0.988 235 T CA -0.487 61.639 62.100 0.044 0.000 0.957 235 T CB 0.876 69.835 68.868 0.151 0.000 0.930 235 T HN 0.351 nan 8.240 nan 0.000 0.443 236 V N 4.046 123.921 119.914 -0.064 0.000 2.513 236 V HA 0.581 4.697 4.120 -0.007 0.000 0.299 236 V C -0.276 175.765 176.094 -0.089 0.000 1.035 236 V CA -0.770 61.481 62.300 -0.080 0.000 0.889 236 V CB 1.963 33.755 31.823 -0.051 0.000 0.988 236 V HN 0.669 nan 8.190 nan 0.000 0.440 237 V N 5.638 125.502 119.914 -0.082 0.000 2.444 237 V HA 0.630 4.746 4.120 -0.007 0.000 0.294 237 V C -0.039 176.044 176.094 -0.017 0.000 1.022 237 V CA -0.603 61.664 62.300 -0.055 0.000 0.850 237 V CB 1.334 33.152 31.823 -0.009 0.000 0.992 237 V HN 1.054 nan 8.190 nan 0.000 0.426 238 K N 2.303 122.699 120.400 -0.006 0.000 2.305 238 K HA 0.763 5.079 4.320 -0.007 0.000 0.268 238 K C 0.669 177.280 176.600 0.018 0.000 1.034 238 K CA -0.320 55.970 56.287 0.004 0.000 0.879 238 K CB 1.471 33.963 32.500 -0.012 0.000 1.506 238 K HN 1.087 nan 8.250 nan 0.000 0.425 239 G N 0.847 109.646 108.800 -0.001 0.000 2.187 239 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.261 239 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.261 239 G C 0.204 175.087 174.900 -0.029 0.000 1.000 239 G CA 0.960 46.041 45.100 -0.032 0.000 0.718 239 G HN 0.979 nan 8.290 nan 0.000 0.519 240 N N -2.251 116.460 118.700 0.018 0.000 2.756 240 N HA -0.202 4.534 4.740 -0.007 0.000 0.248 240 N C 0.145 175.682 175.510 0.046 0.000 1.062 240 N CA 1.119 54.182 53.050 0.022 0.000 0.696 240 N CB -1.662 36.828 38.487 0.005 0.000 0.946 240 N HN 1.275 nan 8.380 nan 0.000 0.548 241 F N 0.967 120.882 119.950 -0.058 0.000 2.612 241 F HA 0.236 4.759 4.527 -0.007 0.000 0.389 241 F C 0.454 176.221 175.800 -0.055 0.000 1.055 241 F CA 0.258 58.230 58.000 -0.047 0.000 1.232 241 F CB 0.302 39.278 39.000 -0.041 0.000 1.044 241 F HN 0.138 nan 8.300 nan 0.000 0.560 242 T N 7.913 122.137 114.554 -0.549 0.000 2.829 242 T HA 0.562 4.908 4.350 -0.007 0.000 0.280 242 T C -0.397 173.854 174.700 -0.750 0.000 0.999 242 T CA -0.629 61.143 62.100 -0.546 0.000 0.983 242 T CB 1.268 69.986 68.868 -0.249 0.000 0.968 242 T HN 0.486 nan 8.240 nan 0.000 0.446 243 L N 3.415 124.275 121.223 -0.605 0.000 2.329 243 L HA 0.682 5.018 4.340 -0.007 0.000 0.279 243 L C 0.502 177.257 176.870 -0.193 0.000 1.014 243 L CA -0.792 53.753 54.840 -0.491 0.000 0.814 243 L CB 1.815 43.468 42.059 -0.676 0.000 1.257 243 L HN 0.773 nan 8.230 nan 0.000 0.424 244 T N -0.695 113.856 114.554 -0.005 0.000 2.893 244 T HA 0.856 5.202 4.350 -0.007 0.000 0.291 244 T C 0.143 174.925 174.700 0.136 0.000 1.028 244 T CA -0.008 62.120 62.100 0.047 0.000 0.995 244 T CB 2.170 70.972 68.868 -0.109 0.000 1.051 244 T HN 1.053 nan 8.240 nan 0.000 0.470 245 G N 2.268 111.115 108.800 0.078 0.000 2.527 245 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.227 245 G HA3 -0.034 3.922 3.960 -0.007 0.000 0.227 245 G C -1.114 173.664 174.900 -0.203 0.000 1.291 245 G CA -0.272 44.761 45.100 -0.110 0.000 0.904 245 G HN 1.005 nan 8.290 nan 0.000 0.577 246 E N 1.079 121.049 120.200 -0.384 0.000 2.191 246 E HA 0.745 5.091 4.350 -0.007 0.000 0.278 246 E C -0.094 176.184 176.600 -0.537 0.000 0.972 246 E CA -0.542 55.681 56.400 -0.294 0.000 0.804 246 E CB 1.302 30.892 29.700 -0.184 0.000 1.110 246 E HN 0.553 nan 8.360 nan 0.000 0.394 247 H N 0.793 119.820 119.070 -0.073 0.000 2.930 247 H HA 0.321 4.872 4.556 -0.007 0.000 0.371 247 H C 0.619 175.922 175.328 -0.041 0.000 1.169 247 H CA -0.637 55.369 56.048 -0.070 0.000 1.157 247 H CB 2.202 31.917 29.762 -0.078 0.000 1.789 247 H HN 0.668 nan 8.280 nan 0.000 0.547 248 G N 1.272 110.126 108.800 0.090 0.000 2.557 248 G HA2 0.036 3.992 3.960 -0.007 0.000 0.213 248 G HA3 0.036 3.992 3.960 -0.007 0.000 0.213 248 G C -0.081 174.851 174.900 0.053 0.000 1.221 248 G CA 0.254 45.381 45.100 0.046 0.000 0.832 248 G HN 0.337 nan 8.290 nan 0.000 0.556 249 K N -0.402 120.022 120.400 0.040 0.000 2.468 249 K HA 0.431 4.747 4.320 -0.007 0.000 0.252 249 K C 0.244 176.865 176.600 0.034 0.000 0.932 249 K CA -0.602 55.708 56.287 0.038 0.000 0.794 249 K CB 2.855 35.362 32.500 0.011 0.000 1.241 249 K HN 0.082 nan 8.250 nan 0.000 0.428 250 L N 1.461 122.718 121.223 0.057 0.000 2.027 250 L HA 0.060 4.396 4.340 -0.007 0.000 0.206 250 L C -0.076 176.901 176.870 0.177 0.000 1.074 250 L CA 1.400 56.282 54.840 0.070 0.000 0.745 250 L CB 0.198 42.301 42.059 0.074 0.000 0.898 250 L HN 0.665 nan 8.230 nan 0.000 0.433 251 W N -0.470 120.819 121.300 -0.017 0.000 3.022 251 W HA 0.522 5.180 4.660 -0.004 0.000 0.335 251 W C -0.987 175.523 176.519 -0.014 0.000 1.133 251 W CA -0.871 56.468 57.345 -0.009 0.000 1.219 251 W CB 1.052 30.519 29.460 0.012 0.000 1.409 251 W HN -0.272 nan 8.180 nan 0.000 0.507 252 R N 3.630 123.676 120.500 -0.757 0.000 2.510 252 R HA 0.431 4.767 4.340 -0.007 0.000 0.287 252 R C -1.381 174.219 176.300 -1.167 0.000 1.084 252 R CA -0.525 55.082 56.100 -0.821 0.000 0.934 252 R CB 1.842 31.883 30.300 -0.433 0.000 1.201 252 R HN 0.331 nan 8.270 nan 0.000 0.431 253 S N 4.069 119.019 115.700 -1.250 0.000 2.474 253 S HA 0.144 4.610 4.470 -0.007 0.000 0.276 253 S C 0.167 174.482 174.600 -0.474 0.000 1.227 253 S CA -0.495 57.194 58.200 -0.851 0.000 1.050 253 S CB 0.056 62.892 63.200 -0.606 0.000 0.939 253 S HN 0.759 nan 8.310 nan 0.000 0.490 254 C N 5.508 124.611 119.300 -0.328 0.000 2.298 254 C HA 0.219 4.675 4.460 -0.007 0.000 0.395 254 C C 1.822 176.704 174.990 -0.180 0.000 1.526 254 C CA 0.695 59.576 59.018 -0.228 0.000 1.458 254 C CB -1.301 26.348 27.740 -0.153 0.000 2.506 254 C HN 1.080 nan 8.230 nan 0.000 0.604 255 G N 3.220 111.890 108.800 -0.217 0.000 2.539 255 G HA2 0.007 3.963 3.960 -0.007 0.000 0.215 255 G HA3 0.007 3.963 3.960 -0.007 0.000 0.215 255 G C 0.688 175.536 174.900 -0.087 0.000 1.141 255 G CA 0.937 45.925 45.100 -0.188 0.000 0.806 255 G HN 0.889 nan 8.290 nan 0.000 0.533 256 D N -1.074 119.278 120.400 -0.079 0.000 2.636 256 D HA 0.155 4.790 4.640 -0.007 0.000 0.270 256 D C 0.372 176.652 176.300 -0.034 0.000 1.430 256 D CA -0.765 53.211 54.000 -0.041 0.000 0.796 256 D CB -1.195 39.573 40.800 -0.052 0.000 1.117 256 D HN -0.001 nan 8.370 nan 0.000 0.480 257 C N 0.741 120.015 119.300 -0.042 0.000 2.796 257 C HA 0.318 4.774 4.460 -0.007 0.000 0.394 257 C C 1.004 175.971 174.990 -0.037 0.000 1.276 257 C CA 0.160 59.149 59.018 -0.049 0.000 2.038 257 C CB 0.056 27.756 27.740 -0.066 0.000 2.709 257 C HN 0.388 nan 8.230 nan 0.000 0.709 258 S N 1.725 117.401 115.700 -0.041 0.000 2.565 258 S HA 0.159 4.625 4.470 -0.007 0.000 0.276 258 S C 0.498 175.069 174.600 -0.048 0.000 1.326 258 S CA -0.112 58.067 58.200 -0.036 0.000 1.045 258 S CB 0.262 63.442 63.200 -0.033 0.000 0.918 258 S HN 0.845 nan 8.310 nan 0.000 0.505 259 N N 1.511 120.182 118.700 -0.048 0.000 2.721 259 N HA -0.222 4.514 4.740 -0.007 0.000 0.249 259 N C -0.212 175.233 175.510 -0.108 0.000 1.072 259 N CA 0.526 53.536 53.050 -0.068 0.000 0.710 259 N CB -1.292 37.158 38.487 -0.062 0.000 0.993 259 N HN 0.745 nan 8.380 nan 0.000 0.547 260 N N -0.893 117.743 118.700 -0.106 0.000 2.340 260 N HA 0.430 5.166 4.740 -0.007 0.000 0.236 260 N C 0.741 175.984 175.510 -0.444 0.000 1.296 260 N CA 0.726 53.671 53.050 -0.174 0.000 0.896 260 N CB 0.351 38.825 38.487 -0.021 0.000 1.127 260 N HN 0.446 nan 8.380 nan 0.000 0.442 261 G N -1.087 107.267 108.800 -0.744 0.000 2.367 261 G HA2 0.449 4.405 3.960 -0.007 0.000 0.272 261 G HA3 0.449 4.405 3.960 -0.007 0.000 0.272 261 G C -1.048 173.429 174.900 -0.706 0.000 1.271 261 G CA -0.153 44.223 45.100 -1.208 0.000 0.893 261 G HN 0.908 nan 8.290 nan 0.000 0.485 262 G N -0.964 107.569 108.800 -0.445 0.000 2.578 262 G HA2 0.813 4.769 3.960 -0.007 0.000 0.302 262 G HA3 0.813 4.769 3.960 -0.007 0.000 0.302 262 G C -3.173 171.613 174.900 -0.190 0.000 1.243 262 G CA 0.149 45.105 45.100 -0.240 0.000 0.843 262 G HN 0.809 nan 8.290 nan 0.000 0.486 263 P HA 0.438 nan 4.420 nan 0.000 0.278 263 P C -1.059 175.823 177.300 -0.697 0.000 1.238 263 P CA -0.193 62.669 63.100 -0.396 0.000 0.794 263 P CB 1.432 32.884 31.700 -0.413 0.000 0.955 264 R N 1.998 122.099 120.500 -0.664 0.000 2.534 264 R HA 0.570 4.906 4.340 -0.007 0.000 0.301 264 R C -0.572 175.396 176.300 -0.555 0.000 0.961 264 R CA -0.531 55.167 56.100 -0.670 0.000 0.871 264 R CB 1.361 31.332 30.300 -0.548 0.000 1.170 264 R HN 0.437 nan 8.270 nan 0.000 0.446 265 F N 2.585 122.511 119.950 -0.039 0.000 2.522 265 F HA 0.520 5.044 4.527 -0.005 0.000 0.324 265 F C -0.232 175.406 175.800 -0.270 0.000 1.077 265 F CA -1.343 56.606 58.000 -0.086 0.000 0.944 265 F CB 1.614 40.588 39.000 -0.043 0.000 1.175 265 F HN 0.197 nan 8.300 nan 0.000 0.468 266 L N 1.675 122.648 121.223 -0.416 0.000 2.386 266 L HA 0.746 5.082 4.340 -0.007 0.000 0.271 266 L C -0.928 175.708 176.870 -0.390 0.000 0.993 266 L CA 0.032 54.398 54.840 -0.791 0.000 0.819 266 L CB 2.291 43.267 42.059 -1.804 0.000 1.294 266 L HN 0.589 nan 8.230 nan 0.000 0.414 267 T N 4.421 118.806 114.554 -0.282 0.000 2.985 267 T HA 0.476 4.822 4.350 -0.007 0.000 0.315 267 T C -0.980 173.633 174.700 -0.145 0.000 1.001 267 T CA -0.330 61.667 62.100 -0.173 0.000 1.016 267 T CB 1.145 69.944 68.868 -0.114 0.000 0.993 267 T HN 0.350 nan 8.240 nan 0.000 0.454 268 V N 3.929 123.767 119.914 -0.128 0.000 2.370 268 V HA 0.415 4.531 4.120 -0.007 0.000 0.279 268 V C 1.462 177.525 176.094 -0.051 0.000 1.029 268 V CA -0.240 62.012 62.300 -0.079 0.000 0.870 268 V CB 1.276 33.058 31.823 -0.068 0.000 0.984 268 V HN 1.068 nan 8.190 nan 0.000 0.451 269 T N -0.074 114.460 114.554 -0.033 0.000 2.969 269 T HA 0.218 4.564 4.350 -0.007 0.000 0.250 269 T C 0.544 175.240 174.700 -0.007 0.000 1.021 269 T CA 0.425 62.513 62.100 -0.022 0.000 1.003 269 T CB 0.514 69.369 68.868 -0.022 0.000 1.040 269 T HN 0.591 nan 8.240 nan 0.000 0.492 270 S N -0.143 115.558 115.700 0.002 0.000 2.616 270 S HA 0.683 5.149 4.470 -0.007 0.000 0.276 270 S C -1.402 173.217 174.600 0.030 0.000 1.159 270 S CA 0.007 58.214 58.200 0.012 0.000 1.000 270 S CB 0.701 63.910 63.200 0.015 0.000 1.117 270 S HN 1.097 nan 8.310 nan 0.000 0.464 271 A N 3.108 125.937 122.820 0.015 0.000 2.605 271 A HA 0.833 5.149 4.320 -0.007 0.000 0.294 271 A C -0.836 176.723 177.584 -0.042 0.000 1.062 271 A CA -0.647 51.396 52.037 0.010 0.000 0.682 271 A CB 1.720 20.749 19.000 0.047 0.000 1.278 271 A HN 0.631 nan 8.150 nan 0.000 0.410 272 T N 0.800 115.297 114.554 -0.096 0.000 2.886 272 T HA 0.574 4.920 4.350 -0.007 0.000 0.292 272 T C -1.167 173.440 174.700 -0.156 0.000 1.012 272 T CA -0.357 61.686 62.100 -0.095 0.000 0.982 272 T CB 1.574 70.410 68.868 -0.054 0.000 1.018 272 T HN 0.852 nan 8.240 nan 0.000 0.451 273 V N 3.840 123.693 119.914 -0.102 0.000 2.284 273 V HA 0.380 4.496 4.120 -0.007 0.000 0.274 273 V C 0.045 176.122 176.094 -0.028 0.000 1.023 273 V CA -0.874 61.367 62.300 -0.099 0.000 0.808 273 V CB 0.842 32.626 31.823 -0.065 0.000 1.035 273 V HN 0.798 nan 8.190 nan 0.000 0.445 274 N N 4.067 122.754 118.700 -0.022 0.000 3.234 274 N HA 0.592 5.328 4.740 -0.007 0.000 0.272 274 N C 0.245 175.794 175.510 0.064 0.000 1.254 274 N CA 0.759 53.837 53.050 0.047 0.000 1.087 274 N CB 0.568 39.125 38.487 0.116 0.000 1.356 274 N HN 0.879 nan 8.380 nan 0.000 0.511 275 G N -0.690 108.146 108.800 0.061 0.000 2.452 275 G HA2 0.206 4.162 3.960 -0.007 0.000 0.224 275 G HA3 0.206 4.162 3.960 -0.007 0.000 0.224 275 G C -1.286 173.655 174.900 0.068 0.000 1.208 275 G CA -0.224 44.918 45.100 0.070 0.000 0.946 275 G HN 0.340 nan 8.290 nan 0.000 0.481 276 T N -1.580 113.013 114.554 0.065 0.000 2.885 276 T HA 0.803 5.149 4.350 -0.007 0.000 0.285 276 T C -0.607 174.142 174.700 0.080 0.000 1.019 276 T CA -0.618 61.519 62.100 0.062 0.000 1.010 276 T CB 2.061 70.952 68.868 0.038 0.000 1.022 276 T HN 1.116 nan 8.240 nan 0.000 0.466 277 I N 1.081 121.699 120.570 0.079 0.000 2.752 277 I HA 0.306 4.472 4.170 -0.007 0.000 0.295 277 I C -0.329 175.831 176.117 0.072 0.000 1.219 277 I CA -0.855 60.496 61.300 0.087 0.000 1.030 277 I CB 2.424 40.471 38.000 0.078 0.000 1.259 277 I HN 0.637 nan 8.210 nan 0.000 0.423 278 D N 2.667 123.106 120.400 0.065 0.000 2.084 278 D HA -0.031 4.605 4.640 -0.007 0.000 0.196 278 D C 0.276 176.619 176.300 0.071 0.000 0.985 278 D CA 1.642 55.678 54.000 0.060 0.000 0.826 278 D CB 0.145 40.977 40.800 0.052 0.000 0.978 278 D HN 0.568 nan 8.370 nan 0.000 0.456 279 S N -1.584 114.161 115.700 0.075 0.000 2.588 279 S HA 0.370 4.836 4.470 -0.007 0.000 0.269 279 S C 0.405 175.052 174.600 0.078 0.000 1.157 279 S CA -0.830 57.419 58.200 0.080 0.000 0.824 279 S CB 1.043 64.303 63.200 0.100 0.000 1.126 279 S HN -0.156 nan 8.310 nan 0.000 0.464 280 I N 0.959 121.571 120.570 0.069 0.000 2.270 280 I HA 0.366 4.532 4.170 -0.007 0.000 0.239 280 I C 1.374 177.576 176.117 0.141 0.000 1.080 280 I CA 1.370 62.712 61.300 0.070 0.000 1.383 280 I CB -1.323 36.690 38.000 0.021 0.000 1.097 280 I HN 0.938 nan 8.210 nan 0.000 0.420 281 A N -0.375 122.543 122.820 0.162 0.000 2.435 281 A HA 0.755 5.071 4.320 -0.007 0.000 0.304 281 A C -0.172 177.594 177.584 0.303 0.000 1.064 281 A CA -0.092 52.136 52.037 0.318 0.000 0.727 281 A CB 1.548 20.737 19.000 0.316 0.000 1.284 281 A HN 0.297 nan 8.150 nan 0.000 0.415 282 G N 0.678 109.659 108.800 0.303 0.000 2.728 282 G HA2 0.620 4.576 3.960 -0.007 0.000 0.296 282 G HA3 0.620 4.576 3.960 -0.007 0.000 0.296 282 G C -0.536 174.454 174.900 0.151 0.000 1.401 282 G CA -0.006 45.241 45.100 0.246 0.000 1.007 282 G HN 1.781 nan 8.290 nan 0.000 0.527 283 V N 0.164 120.274 119.914 0.327 0.000 2.581 283 V HA 0.602 4.718 4.120 -0.007 0.000 0.303 283 V C -0.572 175.649 176.094 0.213 0.000 1.041 283 V CA -1.553 60.899 62.300 0.255 0.000 0.907 283 V CB 2.043 34.033 31.823 0.278 0.000 0.994 283 V HN 0.454 nan 8.190 nan 0.000 0.442 284 N N 3.467 122.232 118.700 0.108 0.000 2.602 284 N HA 0.222 4.958 4.740 -0.007 0.000 0.238 284 N C 1.219 176.751 175.510 0.038 0.000 1.084 284 N CA -0.121 52.963 53.050 0.057 0.000 0.952 284 N CB 1.280 39.771 38.487 0.007 0.000 1.244 284 N HN 0.906 nan 8.380 nan 0.000 0.512 285 R N 2.207 122.733 120.500 0.043 0.000 2.117 285 R HA -0.170 4.166 4.340 -0.007 0.000 0.243 285 R C 1.147 177.425 176.300 -0.037 0.000 1.143 285 R CA 1.555 57.649 56.100 -0.009 0.000 0.968 285 R CB -0.323 29.921 30.300 -0.093 0.000 0.863 285 R HN 0.337 nan 8.270 nan 0.000 0.444 286 N N 0.213 118.850 118.700 -0.104 0.000 2.550 286 N HA -0.200 4.536 4.740 -0.007 0.000 0.186 286 N C 0.593 176.088 175.510 -0.024 0.000 1.110 286 N CA 1.069 54.044 53.050 -0.126 0.000 0.912 286 N CB -0.258 38.100 38.487 -0.215 0.000 0.968 286 N HN 0.585 nan 8.380 nan 0.000 0.448 287 Y N -0.667 119.633 120.300 -0.000 0.000 2.467 287 Y HA 0.296 4.842 4.550 -0.008 0.000 0.250 287 Y C 1.459 177.336 175.900 -0.039 0.000 1.155 287 Y CA -0.354 57.729 58.100 -0.028 0.000 1.249 287 Y CB 0.680 39.109 38.460 -0.052 0.000 1.146 287 Y HN 0.210 nan 8.280 nan 0.000 0.524 288 G N 0.745 109.618 108.800 0.121 0.000 2.143 288 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.249 288 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.249 288 G C -0.428 174.517 174.900 0.074 0.000 0.981 288 G CA -0.018 45.136 45.100 0.089 0.000 0.665 288 G HN 0.248 nan 8.290 nan 0.000 0.528 289 D N -0.204 120.226 120.400 0.050 0.000 2.423 289 D HA 0.439 5.075 4.640 -0.007 0.000 0.238 289 D C 0.473 176.870 176.300 0.162 0.000 1.142 289 D CA 0.472 54.495 54.000 0.039 0.000 0.884 289 D CB 1.684 42.548 40.800 0.107 0.000 1.199 289 D HN 0.269 nan 8.370 nan 0.000 0.438 290 V N 0.832 120.908 119.914 0.270 0.000 2.623 290 V HA 0.618 4.734 4.120 -0.007 0.000 0.304 290 V C -0.288 175.887 176.094 0.135 0.000 1.054 290 V CA -0.982 61.462 62.300 0.240 0.000 0.882 290 V CB 1.806 33.798 31.823 0.283 0.000 1.002 290 V HN 0.665 nan 8.190 nan 0.000 0.424 291 A N 3.002 125.841 122.820 0.032 0.000 2.287 291 A HA 0.820 5.136 4.320 -0.007 0.000 0.317 291 A C -0.032 177.503 177.584 -0.080 0.000 1.220 291 A CA -0.436 51.538 52.037 -0.105 0.000 0.835 291 A CB 1.007 19.963 19.000 -0.073 0.000 1.180 291 A HN 0.706 nan 8.150 nan 0.000 0.500 292 T N 3.094 117.579 114.554 -0.115 0.000 2.779 292 T HA 0.611 4.957 4.350 -0.007 0.000 0.280 292 T C -0.447 174.200 174.700 -0.089 0.000 0.987 292 T CA 0.099 62.151 62.100 -0.080 0.000 0.966 292 T CB 0.334 69.154 68.868 -0.080 0.000 0.933 292 T HN 0.457 nan 8.240 nan 0.000 0.442 293 I N 3.417 123.955 120.570 -0.053 0.000 2.500 293 I HA 0.465 4.631 4.170 -0.007 0.000 0.286 293 I C -0.148 175.961 176.117 -0.014 0.000 1.063 293 I CA -0.556 60.716 61.300 -0.046 0.000 1.062 293 I CB 1.763 39.731 38.000 -0.053 0.000 1.223 293 I HN 0.700 nan 8.210 nan 0.000 0.435 294 S N 2.857 118.545 115.700 -0.019 0.000 2.588 294 S HA 0.794 5.259 4.470 -0.007 0.000 0.275 294 S C 0.322 174.915 174.600 -0.012 0.000 1.130 294 S CA -0.149 58.047 58.200 -0.006 0.000 0.855 294 S CB 1.977 65.175 63.200 -0.003 0.000 1.116 294 S HN 1.266 nan 8.310 nan 0.000 0.472 295 G N -0.096 108.699 108.800 -0.007 0.000 2.198 295 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.260 295 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.260 295 G C -0.437 174.453 174.900 -0.016 0.000 1.025 295 G CA 0.414 45.510 45.100 -0.006 0.000 0.769 295 G HN 1.248 nan 8.290 nan 0.000 0.507 296 L N -0.009 121.195 121.223 -0.033 0.000 2.289 296 L HA 0.797 5.132 4.340 -0.007 0.000 0.285 296 L C 0.029 176.855 176.870 -0.073 0.000 1.049 296 L CA -0.824 53.983 54.840 -0.054 0.000 0.804 296 L CB 1.006 43.020 42.059 -0.075 0.000 1.195 296 L HN 0.136 nan 8.230 nan 0.000 0.428 297 K N 6.524 126.887 120.400 -0.061 0.000 2.376 297 K HA 0.605 4.921 4.320 -0.007 0.000 0.257 297 K C -1.316 175.256 176.600 -0.048 0.000 0.939 297 K CA -0.417 55.841 56.287 -0.048 0.000 0.809 297 K CB 1.833 34.325 32.500 -0.014 0.000 1.121 297 K HN 0.555 nan 8.250 nan 0.000 0.425 298 I N 2.524 123.073 120.570 -0.036 0.000 2.465 298 I HA 0.249 4.414 4.170 -0.007 0.000 0.291 298 I C -0.107 176.067 176.117 0.095 0.000 1.014 298 I CA -1.005 60.309 61.300 0.024 0.000 1.093 298 I CB 1.924 39.946 38.000 0.036 0.000 1.267 298 I HN 0.428 nan 8.210 nan 0.000 0.431 299 K N 6.166 126.614 120.400 0.080 0.000 2.412 299 K HA 0.052 4.368 4.320 -0.007 0.000 0.281 299 K C 0.143 176.808 176.600 0.108 0.000 1.027 299 K CA 0.112 56.448 56.287 0.082 0.000 0.989 299 K CB 0.307 32.846 32.500 0.065 0.000 0.935 299 K HN 0.668 nan 8.250 nan 0.000 0.475 300 N N 2.237 120.995 118.700 0.097 0.000 2.721 300 N HA -0.286 4.450 4.740 -0.007 0.000 0.249 300 N C -0.844 174.730 175.510 0.108 0.000 1.072 300 N CA 0.842 53.941 53.050 0.083 0.000 0.710 300 N CB -1.735 36.785 38.487 0.054 0.000 0.993 300 N HN 0.549 nan 8.380 nan 0.000 0.547 301 Y N 0.987 121.308 120.300 0.035 0.000 2.702 301 Y HA 0.225 4.771 4.550 -0.007 0.000 0.336 301 Y C 0.595 176.522 175.900 0.045 0.000 1.235 301 Y CA 0.378 58.505 58.100 0.046 0.000 1.492 301 Y CB 0.486 38.978 38.460 0.054 0.000 1.308 301 Y HN 0.076 nan 8.280 nan 0.000 0.589 302 K N 3.668 123.541 120.400 -0.879 0.000 2.542 302 K HA 0.222 4.538 4.320 -0.007 0.000 0.259 302 K C -1.645 174.493 176.600 -0.771 0.000 0.932 302 K CA -0.803 55.085 56.287 -0.665 0.000 0.820 302 K CB 1.455 33.798 32.500 -0.260 0.000 1.345 302 K HN 0.606 nan 8.250 nan 0.000 0.432 303 E N 1.287 121.201 120.200 -0.477 0.000 2.491 303 E HA 0.254 4.599 4.350 -0.007 0.000 0.250 303 E C 0.822 177.407 176.600 -0.026 0.000 1.061 303 E CA 2.098 58.406 56.400 -0.153 0.000 0.942 303 E CB -0.305 29.350 29.700 -0.074 0.000 0.957 303 E HN 0.713 nan 8.360 nan 0.000 0.480 304 G N 4.431 113.289 108.800 0.097 0.000 2.234 304 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.235 304 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.235 304 G C 0.343 175.277 174.900 0.056 0.000 0.997 304 G CA 0.264 45.420 45.100 0.092 0.000 0.623 304 G HN 0.526 nan 8.290 nan 0.000 0.514 305 K N 1.722 122.122 120.400 0.001 0.000 2.592 305 K HA 0.473 4.789 4.320 -0.007 0.000 0.212 305 K C -2.758 173.883 176.600 0.069 0.000 1.013 305 K CA -1.850 54.447 56.287 0.017 0.000 1.034 305 K CB 2.424 34.910 32.500 -0.023 0.000 1.292 305 K HN 0.238 nan 8.250 nan 0.000 0.521 306 P HA 0.419 nan 4.420 nan 0.000 0.285 306 P C -2.933 174.489 177.300 0.203 0.000 1.285 306 P CA -2.235 60.959 63.100 0.157 0.000 0.854 306 P CB 1.229 33.011 31.700 0.137 0.000 1.180 307 P HA 0.036 nan 4.420 nan 0.000 0.271 307 P C 0.726 178.054 177.300 0.045 0.000 1.216 307 P CA -0.032 63.122 63.100 0.091 0.000 0.776 307 P CB 0.967 32.686 31.700 0.032 0.000 0.881 308 V N 2.746 122.621 119.914 -0.065 0.000 2.403 308 V HA -0.021 4.095 4.120 -0.007 0.000 0.228 308 V C 1.300 177.298 176.094 -0.160 0.000 1.082 308 V CA 1.105 63.321 62.300 -0.140 0.000 1.073 308 V CB -0.391 31.266 31.823 -0.277 0.000 0.696 308 V HN 0.635 nan 8.190 nan 0.000 0.485 309 c N 1.817 120.225 118.600 -0.320 0.000 2.285 309 c HA 0.510 5.076 4.570 -0.007 0.000 0.335 309 c C -0.098 173.892 174.090 -0.166 0.000 1.267 309 c CA -0.533 55.686 56.329 -0.184 0.000 1.762 309 c CB -1.159 41.223 42.510 -0.214 0.000 2.365 309 c HN 0.619 nan 8.230 nan 0.000 0.527 310 E N 3.738 123.924 120.200 -0.024 0.000 2.210 310 E HA 0.325 4.670 4.350 -0.007 0.000 0.266 310 E C -0.845 175.744 176.600 -0.018 0.000 0.883 310 E CA -0.333 56.015 56.400 -0.087 0.000 0.761 310 E CB 1.796 31.424 29.700 -0.120 0.000 1.156 310 E HN 0.681 nan 8.360 nan 0.000 0.412 311 E N 2.425 122.554 120.200 -0.119 0.000 2.231 311 E HA 0.447 4.793 4.350 -0.007 0.000 0.277 311 E C -0.888 175.708 176.600 -0.007 0.000 0.999 311 E CA -0.234 56.188 56.400 0.037 0.000 0.827 311 E CB 1.169 30.873 29.700 0.007 0.000 1.101 311 E HN 0.262 nan 8.360 nan 0.000 0.393 312 F N 0.612 120.684 119.950 0.204 0.000 2.675 312 F HA 0.383 4.907 4.527 -0.005 0.000 0.324 312 F C -0.053 175.871 175.800 0.207 0.000 1.106 312 F CA -1.089 57.002 58.000 0.152 0.000 0.970 312 F CB 1.631 40.630 39.000 -0.002 0.000 1.385 312 F HN 0.132 nan 8.300 nan 0.000 0.489 313 K N 0.814 121.384 120.400 0.285 0.000 2.339 313 K HA 0.599 4.915 4.320 -0.007 0.000 0.264 313 K C -0.320 176.251 176.600 -0.047 0.000 0.986 313 K CA -0.377 55.987 56.287 0.128 0.000 0.866 313 K CB 1.091 33.637 32.500 0.077 0.000 1.103 313 K HN 0.805 nan 8.250 nan 0.000 0.441 314 G N 2.115 110.763 108.800 -0.253 0.000 2.448 314 G HA2 0.491 4.447 3.960 -0.007 0.000 0.285 314 G HA3 0.491 4.447 3.960 -0.007 0.000 0.285 314 G C -0.600 174.165 174.900 -0.224 0.000 1.176 314 G CA -0.525 44.422 45.100 -0.255 0.000 0.852 314 G HN 0.516 nan 8.290 nan 0.000 0.530 315 V N -0.975 118.948 119.914 0.014 0.000 3.078 315 V HA 0.731 4.847 4.120 -0.007 0.000 0.311 315 V C -0.148 176.030 176.094 0.138 0.000 1.138 315 V CA -1.154 61.196 62.300 0.084 0.000 1.007 315 V CB 1.518 33.351 31.823 0.017 0.000 1.045 315 V HN 0.580 nan 8.190 nan 0.000 0.432 316 V N 2.038 122.027 119.914 0.125 0.000 2.583 316 V HA 0.306 4.422 4.120 -0.007 0.000 0.287 316 V C 0.660 176.771 176.094 0.028 0.000 1.051 316 V CA -0.389 61.949 62.300 0.064 0.000 1.010 316 V CB 1.117 32.966 31.823 0.044 0.000 0.988 316 V HN 1.034 nan 8.190 nan 0.000 0.478 317 K N 3.884 124.288 120.400 0.006 0.000 2.440 317 K HA 0.199 4.515 4.320 -0.007 0.000 0.275 317 K C 1.137 177.734 176.600 -0.004 0.000 1.082 317 K CA 1.379 57.663 56.287 -0.006 0.000 1.135 317 K CB -0.504 31.987 32.500 -0.015 0.000 0.864 317 K HN 1.091 nan 8.250 nan 0.000 0.479 318 G N 3.346 112.143 108.800 -0.005 0.000 2.205 318 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.261 318 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.261 318 G C -0.197 174.703 174.900 0.000 0.000 0.980 318 G CA 0.451 45.548 45.100 -0.004 0.000 0.632 318 G HN 0.624 nan 8.290 nan 0.000 0.533 319 Q N 0.392 120.196 119.800 0.007 0.000 2.706 319 Q HA 0.522 4.858 4.340 -0.007 0.000 0.250 319 Q C 0.692 176.700 176.000 0.013 0.000 1.120 319 Q CA 0.146 55.956 55.803 0.012 0.000 0.972 319 Q CB 1.027 29.777 28.738 0.020 0.000 1.173 319 Q HN 1.598 nan 8.270 nan 0.000 0.522 320 G N 1.085 109.887 108.800 0.003 0.000 2.631 320 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.504 320 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.504 320 G C -0.569 174.325 174.900 -0.009 0.000 1.306 320 G CA -0.471 44.628 45.100 -0.002 0.000 0.897 320 G HN 0.598 nan 8.290 nan 0.000 0.520 321 S N -1.413 114.276 115.700 -0.018 0.000 2.568 321 S HA 0.843 5.309 4.470 -0.007 0.000 0.293 321 S C 0.207 174.786 174.600 -0.035 0.000 1.089 321 S CA 0.440 58.625 58.200 -0.025 0.000 0.945 321 S CB 1.698 64.882 63.200 -0.027 0.000 1.077 321 S HN 2.287 nan 8.310 nan 0.000 0.485 322 T N -0.234 114.300 114.554 -0.034 0.000 2.926 322 T HA 0.418 4.764 4.350 -0.007 0.000 0.307 322 T C -0.419 174.257 174.700 -0.041 0.000 1.059 322 T CA -0.374 61.709 62.100 -0.029 0.000 1.122 322 T CB 0.030 68.885 68.868 -0.023 0.000 0.972 322 T HN 0.751 nan 8.240 nan 0.000 0.545 323 E N 1.397 121.555 120.200 -0.070 0.000 2.263 323 E HA 0.271 4.617 4.350 -0.007 0.000 0.268 323 E C -0.733 175.685 176.600 -0.303 0.000 0.884 323 E CA -1.008 55.258 56.400 -0.223 0.000 0.766 323 E CB 1.868 31.341 29.700 -0.379 0.000 1.196 323 E HN 0.762 nan 8.360 nan 0.000 0.416 324 K N 2.610 122.846 120.400 -0.273 0.000 2.262 324 K HA 0.248 4.564 4.320 -0.007 0.000 0.282 324 K C -0.303 176.000 176.600 -0.496 0.000 1.066 324 K CA -0.359 55.664 56.287 -0.440 0.000 0.901 324 K CB 0.619 32.924 32.500 -0.325 0.000 1.089 324 K HN 0.540 nan 8.250 nan 0.000 0.476 325 Y N 2.299 122.404 120.300 -0.325 0.000 2.523 325 Y HA 0.087 4.633 4.550 -0.007 0.000 0.279 325 Y C 1.382 177.148 175.900 -0.224 0.000 1.139 325 Y CA 0.669 58.643 58.100 -0.209 0.000 1.296 325 Y CB 0.423 38.791 38.460 -0.153 0.000 1.045 325 Y HN 1.117 nan 8.280 nan 0.000 0.538 326 G N 0.870 109.531 108.800 -0.231 0.000 2.660 326 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.215 326 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.215 326 G C -0.647 174.154 174.900 -0.165 0.000 1.345 326 G CA -0.454 44.531 45.100 -0.192 0.000 0.877 326 G HN 0.261 nan 8.290 nan 0.000 0.549 327 E N 0.138 120.270 120.200 -0.112 0.000 2.383 327 E HA 0.500 4.846 4.350 -0.007 0.000 0.264 327 E C -0.167 176.354 176.600 -0.132 0.000 1.050 327 E CA -0.108 56.206 56.400 -0.143 0.000 0.896 327 E CB 0.356 30.000 29.700 -0.094 0.000 0.982 327 E HN 0.377 nan 8.360 nan 0.000 0.424 328 K N 3.323 123.566 120.400 -0.261 0.000 2.508 328 K HA 0.364 4.679 4.320 -0.007 0.000 0.260 328 K C -1.622 174.770 176.600 -0.346 0.000 0.949 328 K CA -0.632 55.558 56.287 -0.162 0.000 0.834 328 K CB 1.218 33.665 32.500 -0.088 0.000 1.365 328 K HN 0.522 nan 8.250 nan 0.000 0.437 329 W N 0.475 121.785 121.300 0.017 0.000 2.883 329 W HA 0.209 4.865 4.660 -0.006 0.000 0.335 329 W C 0.025 176.550 176.519 0.010 0.000 1.083 329 W CA -0.283 57.074 57.345 0.019 0.000 1.233 329 W CB 1.118 30.592 29.460 0.024 0.000 1.412 329 W HN 0.660 nan 8.180 nan 0.000 0.490 330 D N 1.735 122.272 120.400 0.228 0.000 2.686 330 D HA -0.180 4.456 4.640 -0.007 0.000 0.235 330 D C 0.232 176.580 176.300 0.080 0.000 1.160 330 D CA 1.669 55.750 54.000 0.134 0.000 0.645 330 D CB -0.540 40.340 40.800 0.133 0.000 1.039 330 D HN 0.394 nan 8.370 nan 0.000 0.423 331 T N -4.885 109.701 114.554 0.053 0.000 2.910 331 T HA 0.492 4.838 4.350 -0.007 0.000 0.279 331 T C 1.740 176.451 174.700 0.018 0.000 0.989 331 T CA 0.148 62.264 62.100 0.025 0.000 0.968 331 T CB 1.444 70.313 68.868 0.002 0.000 1.135 331 T HN 0.037 nan 8.240 nan 0.000 0.562 332 T N -1.072 113.487 114.554 0.010 0.000 3.007 332 T HA -0.072 4.274 4.350 -0.007 0.000 0.270 332 T C 1.072 175.792 174.700 0.032 0.000 1.107 332 T CA 1.392 63.502 62.100 0.018 0.000 1.118 332 T CB -0.761 68.115 68.868 0.014 0.000 0.889 332 T HN 0.662 nan 8.240 nan 0.000 0.506 333 N N -0.942 117.774 118.700 0.026 0.000 2.348 333 N HA 0.251 4.987 4.740 -0.007 0.000 0.183 333 N C -0.263 175.273 175.510 0.044 0.000 1.094 333 N CA -0.019 53.060 53.050 0.049 0.000 0.885 333 N CB 0.544 39.054 38.487 0.039 0.000 1.065 333 N HN 0.294 nan 8.380 nan 0.000 0.472 334 c N 2.435 121.043 118.600 0.014 0.000 2.566 334 c HA 0.309 4.875 4.570 -0.007 0.000 0.300 334 c C -0.132 173.958 174.090 -0.001 0.000 1.147 334 c CA -1.137 55.185 56.329 -0.012 0.000 1.644 334 c CB -0.685 41.787 42.510 -0.063 0.000 1.691 334 c HN 0.148 nan 8.230 nan 0.000 0.440 335 K N 1.844 122.248 120.400 0.006 0.000 2.243 335 K HA 0.203 4.519 4.320 -0.007 0.000 0.232 335 K C -0.289 176.325 176.600 0.023 0.000 1.237 335 K CA 0.235 56.532 56.287 0.016 0.000 1.161 335 K CB 0.352 32.852 32.500 0.001 0.000 1.505 335 K HN 0.445 nan 8.250 nan 0.000 0.271 336 V N 0.546 120.496 119.914 0.060 0.000 2.488 336 V HA 0.214 4.330 4.120 -0.007 0.000 0.293 336 V C -0.428 175.842 176.094 0.294 0.000 1.027 336 V CA -0.589 61.777 62.300 0.110 0.000 0.862 336 V CB 1.794 33.627 31.823 0.018 0.000 1.008 336 V HN 0.548 nan 8.190 nan 0.000 0.428 337 S N 4.894 120.732 115.700 0.230 0.000 2.617 337 S HA 0.400 4.866 4.470 -0.007 0.000 0.269 337 S C 1.113 175.864 174.600 0.252 0.000 1.292 337 S CA -0.102 58.230 58.200 0.220 0.000 1.010 337 S CB 1.469 64.727 63.200 0.096 0.000 0.944 337 S HN 0.952 nan 8.310 nan 0.000 0.536 338 R N 2.084 122.603 120.500 0.033 0.000 2.189 338 R HA -0.033 4.303 4.340 -0.007 0.000 0.223 338 R C 2.168 178.468 176.300 0.000 0.000 1.092 338 R CA 2.202 58.222 56.100 -0.133 0.000 0.989 338 R CB -1.219 28.811 30.300 -0.451 0.000 0.876 338 R HN 0.712 nan 8.270 nan 0.000 0.457 339 S N -1.626 114.081 115.700 0.012 0.000 2.447 339 S HA -0.007 4.459 4.470 -0.007 0.000 0.233 339 S C 1.976 176.595 174.600 0.030 0.000 1.006 339 S CA 0.739 58.948 58.200 0.015 0.000 0.957 339 S CB -0.514 62.692 63.200 0.010 0.000 0.773 339 S HN 0.432 nan 8.310 nan 0.000 0.507 340 G N 0.448 109.284 108.800 0.059 0.000 2.650 340 G HA2 0.314 4.270 3.960 -0.007 0.000 0.214 340 G HA3 0.314 4.270 3.960 -0.007 0.000 0.214 340 G C 0.149 175.061 174.900 0.020 0.000 1.136 340 G CA 0.276 45.403 45.100 0.045 0.000 0.789 340 G HN 0.458 nan 8.290 nan 0.000 0.536 341 V N 0.948 120.875 119.914 0.021 0.000 2.531 341 V HA 0.631 4.747 4.120 -0.007 0.000 0.301 341 V C -0.301 175.730 176.094 -0.107 0.000 1.034 341 V CA -0.613 61.630 62.300 -0.096 0.000 0.865 341 V CB 1.629 33.342 31.823 -0.182 0.000 0.995 341 V HN 0.358 nan 8.190 nan 0.000 0.424 342 S N 3.353 118.984 115.700 -0.115 0.000 2.661 342 S HA 0.705 5.171 4.470 -0.007 0.000 0.285 342 S C -0.794 173.819 174.600 0.021 0.000 1.138 342 S CA -0.987 57.213 58.200 -0.001 0.000 0.855 342 S CB 2.110 65.323 63.200 0.022 0.000 1.136 342 S HN 0.683 nan 8.310 nan 0.000 0.484 343 K N 0.231 120.709 120.400 0.131 0.000 2.237 343 K HA 0.450 4.766 4.320 -0.007 0.000 0.270 343 K C -0.309 176.337 176.600 0.076 0.000 1.015 343 K CA -0.750 55.626 56.287 0.149 0.000 0.949 343 K CB 0.565 33.161 32.500 0.161 0.000 0.976 343 K HN 0.579 nan 8.250 nan 0.000 0.472 344 L N 0.000 121.264 121.223 0.069 0.000 2.949 344 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 344 L CA 0.000 54.866 54.840 0.043 0.000 0.813 344 L CB 0.000 42.081 42.059 0.036 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502