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 3efs_1_B DATA FIRST_RESID 2 DATA SEQUENCE FKNLIWLKEV DSTQERLKEW NVSYGTALVA DRQTKGRGRL GRKWLSQEGG DATA SEQUENCE LYFSFLLNPK EFENLLQLPL VLGLSVSEAL EEITEIPFSL KWPNDVYFQE DATA SEQUENCE KKVSGVLREL SKDKLIVGIG INVNQREIPE EIKDRATTLY EITGKDWDRK DATA SEQUENCE EVLLKVLKRI SENLKKFKEK SFKEFKGKIE SKMLYLGEEV KLLGEGKITG DATA SEQUENCE KLVGLSEKGG ALILTEEGIK EILSGEFSLR RS 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.756 175.800 -0.073 0.000 0.967 2 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 2 F CB 0.000 38.878 39.000 -0.204 0.000 1.145 3 K N 0.076 120.522 120.400 0.078 0.000 2.585 3 K HA 0.233 4.508 4.320 -0.076 0.000 0.210 3 K C -0.412 176.221 176.600 0.056 0.000 1.504 3 K CA 0.075 56.394 56.287 0.053 0.000 1.029 3 K CB 0.533 33.050 32.500 0.028 0.000 1.332 3 K HN 0.453 nan 8.250 nan 0.000 0.569 4 N N 1.983 120.717 118.700 0.057 0.000 2.514 4 N HA 0.321 5.015 4.740 -0.076 0.000 0.277 4 N C -0.769 174.794 175.510 0.089 0.000 1.126 4 N CA -0.042 53.047 53.050 0.065 0.000 0.978 4 N CB 1.051 39.568 38.487 0.050 0.000 1.106 4 N HN 0.046 nan 8.380 nan 0.000 0.461 5 L N 2.536 123.818 121.223 0.098 0.000 2.388 5 L HA 0.588 4.883 4.340 -0.076 0.000 0.264 5 L C -0.637 176.317 176.870 0.140 0.000 0.998 5 L CA -0.768 54.141 54.840 0.114 0.000 0.817 5 L CB 2.249 44.399 42.059 0.152 0.000 1.338 5 L HN 0.379 nan 8.230 nan 0.000 0.414 6 I N 1.416 122.068 120.570 0.136 0.000 2.466 6 I HA 0.233 4.358 4.170 -0.076 0.000 0.279 6 I C -1.183 175.049 176.117 0.192 0.000 1.033 6 I CA -0.198 61.201 61.300 0.165 0.000 1.123 6 I CB 1.472 39.565 38.000 0.155 0.000 1.237 6 I HN 0.488 nan 8.210 nan 0.000 0.460 7 W N 7.968 129.318 121.300 0.084 0.000 2.291 7 W HA 0.491 5.107 4.660 -0.074 0.000 0.312 7 W C -1.464 175.110 176.519 0.092 0.000 1.061 7 W CA -0.693 56.703 57.345 0.086 0.000 1.296 7 W CB 1.353 30.848 29.460 0.058 0.000 1.223 7 W HN 0.246 nan 8.180 nan 0.000 0.421 8 L N 5.205 126.642 121.223 0.357 0.000 2.375 8 L HA 0.312 4.607 4.340 -0.076 0.000 0.268 8 L C 1.547 178.622 176.870 0.342 0.000 1.058 8 L CA -0.139 54.880 54.840 0.299 0.000 0.803 8 L CB 1.280 43.472 42.059 0.221 0.000 1.212 8 L HN 0.325 nan 8.230 nan 0.000 0.451 9 K N 0.281 120.827 120.400 0.243 0.000 2.098 9 K HA 0.081 4.355 4.320 -0.076 0.000 0.203 9 K C 0.060 176.764 176.600 0.174 0.000 1.051 9 K CA 0.822 57.235 56.287 0.210 0.000 0.957 9 K CB 0.357 32.939 32.500 0.136 0.000 0.738 9 K HN 0.586 nan 8.250 nan 0.000 0.447 10 E N 0.393 120.676 120.200 0.138 0.000 2.335 10 E HA 0.365 4.669 4.350 -0.076 0.000 0.280 10 E C -2.034 174.615 176.600 0.082 0.000 0.918 10 E CA -0.584 55.876 56.400 0.099 0.000 0.765 10 E CB 2.221 31.965 29.700 0.074 0.000 1.218 10 E HN -0.137 nan 8.360 nan 0.000 0.425 11 V N 2.868 122.811 119.914 0.049 0.000 3.258 11 V HA 0.182 4.256 4.120 -0.076 0.000 0.299 11 V C -0.333 175.748 176.094 -0.022 0.000 1.376 11 V CA -0.114 62.199 62.300 0.022 0.000 1.063 11 V CB 2.089 33.925 31.823 0.021 0.000 1.103 11 V HN 0.954 nan 8.190 nan 0.000 0.451 12 D N 1.543 121.915 120.400 -0.046 0.000 2.097 12 D HA 0.067 4.661 4.640 -0.076 0.000 0.197 12 D C 0.659 176.905 176.300 -0.091 0.000 0.984 12 D CA 1.643 55.603 54.000 -0.065 0.000 0.826 12 D CB 0.153 40.910 40.800 -0.071 0.000 0.973 12 D HN 0.613 nan 8.370 nan 0.000 0.460 13 S N -1.840 113.788 115.700 -0.120 0.000 2.582 13 S HA 0.283 4.708 4.470 -0.076 0.000 0.287 13 S C 0.584 175.080 174.600 -0.173 0.000 1.146 13 S CA 0.007 58.124 58.200 -0.139 0.000 0.941 13 S CB 1.011 64.126 63.200 -0.143 0.000 1.115 13 S HN 0.243 nan 8.310 nan 0.000 0.458 14 T N 2.136 116.602 114.554 -0.147 0.000 2.803 14 T HA -0.137 4.167 4.350 -0.076 0.000 0.269 14 T C 1.597 176.181 174.700 -0.194 0.000 1.052 14 T CA 1.172 63.183 62.100 -0.149 0.000 1.136 14 T CB -0.315 68.500 68.868 -0.089 0.000 0.864 14 T HN 0.580 nan 8.240 nan 0.000 0.467 15 Q N 0.901 120.579 119.800 -0.204 0.000 2.050 15 Q HA -0.085 4.210 4.340 -0.076 0.000 0.202 15 Q C 2.402 178.272 176.000 -0.216 0.000 0.980 15 Q CA 1.942 57.618 55.803 -0.211 0.000 0.840 15 Q CB -0.480 28.130 28.738 -0.214 0.000 0.898 15 Q HN 0.636 nan 8.270 nan 0.000 0.424 16 E N 0.558 120.624 120.200 -0.223 0.000 2.077 16 E HA -0.141 4.164 4.350 -0.076 0.000 0.193 16 E C 1.903 178.292 176.600 -0.352 0.000 0.989 16 E CA 1.012 57.271 56.400 -0.235 0.000 0.800 16 E CB 0.114 29.694 29.700 -0.200 0.000 0.746 16 E HN 0.072 nan 8.360 nan 0.000 0.452 17 R N -0.090 120.117 120.500 -0.488 0.000 2.120 17 R HA -0.024 4.271 4.340 -0.076 0.000 0.234 17 R C 2.208 178.021 176.300 -0.811 0.000 1.123 17 R CA 0.799 56.327 56.100 -0.954 0.000 0.975 17 R CB -0.580 29.020 30.300 -1.166 0.000 0.866 17 R HN 0.333 nan 8.270 nan 0.000 0.446 18 L N 0.435 121.427 121.223 -0.386 0.000 2.554 18 L HA 0.016 4.311 4.340 -0.076 0.000 0.226 18 L C 1.895 178.688 176.870 -0.129 0.000 1.137 18 L CA 0.572 55.313 54.840 -0.166 0.000 0.863 18 L CB -0.077 41.927 42.059 -0.091 0.000 0.985 18 L HN 0.098 nan 8.230 nan 0.000 0.451 19 K N 0.020 120.310 120.400 -0.183 0.000 2.186 19 K HA -0.062 4.213 4.320 -0.076 0.000 0.202 19 K C 1.621 178.169 176.600 -0.087 0.000 1.052 19 K CA 0.882 57.097 56.287 -0.121 0.000 0.965 19 K CB 0.227 32.649 32.500 -0.129 0.000 0.746 19 K HN 0.338 nan 8.250 nan 0.000 0.457 20 E N -0.543 119.570 120.200 -0.144 0.000 2.127 20 E HA -0.028 4.277 4.350 -0.076 0.000 0.191 20 E C -0.050 176.648 176.600 0.163 0.000 0.964 20 E CA 0.165 56.545 56.400 -0.032 0.000 0.832 20 E CB 0.213 29.865 29.700 -0.080 0.000 0.790 20 E HN 0.126 nan 8.360 nan 0.000 0.465 21 W N 2.114 123.404 121.300 -0.017 0.000 2.261 21 W HA 0.248 4.864 4.660 -0.073 0.000 0.323 21 W C -0.051 176.453 176.519 -0.025 0.000 1.243 21 W CA -1.096 56.240 57.345 -0.016 0.000 1.210 21 W CB -0.143 29.311 29.460 -0.010 0.000 1.149 21 W HN -0.122 nan 8.180 nan 0.000 0.562 22 N N 1.741 120.558 118.700 0.195 0.000 2.500 22 N HA 0.288 4.983 4.740 -0.076 0.000 0.236 22 N C -0.727 174.813 175.510 0.050 0.000 1.022 22 N CA -0.225 52.873 53.050 0.079 0.000 0.935 22 N CB 1.460 39.970 38.487 0.038 0.000 1.147 22 N HN 0.161 nan 8.380 nan 0.000 0.512 23 V N 1.276 121.207 119.914 0.028 0.000 2.919 23 V HA 0.607 4.681 4.120 -0.076 0.000 0.316 23 V C 0.074 176.106 176.094 -0.102 0.000 1.077 23 V CA -0.673 61.631 62.300 0.007 0.000 0.977 23 V CB 1.923 33.793 31.823 0.079 0.000 1.039 23 V HN 0.749 nan 8.190 nan 0.000 0.441 24 S N 4.197 119.844 115.700 -0.088 0.000 2.632 24 S HA 0.527 4.952 4.470 -0.076 0.000 0.267 24 S C -0.726 173.791 174.600 -0.138 0.000 1.276 24 S CA -0.386 57.718 58.200 -0.160 0.000 0.998 24 S CB 0.522 63.694 63.200 -0.047 0.000 0.953 24 S HN 0.539 nan 8.310 nan 0.000 0.547 25 Y N 0.693 121.022 120.300 0.048 0.000 2.526 25 Y HA 0.430 4.934 4.550 -0.077 0.000 0.330 25 Y C 1.698 177.542 175.900 -0.093 0.000 1.156 25 Y CA 0.897 59.019 58.100 0.036 0.000 1.419 25 Y CB -0.110 38.376 38.460 0.044 0.000 1.250 25 Y HN 1.181 nan 8.280 nan 0.000 0.540 26 G N 1.642 110.402 108.800 -0.067 0.000 2.145 26 G HA2 -0.180 3.734 3.960 -0.076 0.000 0.176 26 G HA3 -0.180 3.734 3.960 -0.076 0.000 0.176 26 G C -0.286 174.547 174.900 -0.113 0.000 1.013 26 G CA -0.224 44.563 45.100 -0.523 0.000 0.689 26 G HN 0.675 nan 8.290 nan 0.000 0.506 27 T N 0.257 114.909 114.554 0.164 0.000 2.879 27 T HA 0.741 5.045 4.350 -0.076 0.000 0.290 27 T C 0.042 174.930 174.700 0.314 0.000 0.993 27 T CA 0.369 62.593 62.100 0.206 0.000 0.975 27 T CB 1.878 70.823 68.868 0.128 0.000 0.981 27 T HN 1.439 nan 8.240 nan 0.000 0.439 28 A N 2.990 125.960 122.820 0.250 0.000 2.276 28 A HA 0.759 5.033 4.320 -0.076 0.000 0.316 28 A C -0.575 177.095 177.584 0.145 0.000 1.229 28 A CA -0.635 51.539 52.037 0.229 0.000 0.851 28 A CB 0.472 19.520 19.000 0.081 0.000 1.165 28 A HN 0.723 nan 8.150 nan 0.000 0.513 29 L N 4.315 125.637 121.223 0.164 0.000 2.260 29 L HA 0.571 4.865 4.340 -0.076 0.000 0.289 29 L C -0.659 176.228 176.870 0.028 0.000 1.057 29 L CA 0.134 55.038 54.840 0.107 0.000 0.811 29 L CB 1.062 43.195 42.059 0.124 0.000 1.184 29 L HN 0.420 nan 8.230 nan 0.000 0.429 30 V N 4.473 124.313 119.914 -0.124 0.000 2.581 30 V HA 0.916 4.990 4.120 -0.076 0.000 0.303 30 V C 0.013 175.934 176.094 -0.289 0.000 1.041 30 V CA -0.417 61.663 62.300 -0.367 0.000 0.907 30 V CB 1.392 32.550 31.823 -1.109 0.000 0.994 30 V HN 0.932 nan 8.190 nan 0.000 0.442 31 A N 1.800 124.546 122.820 -0.122 0.000 2.398 31 A HA 0.610 4.885 4.320 -0.076 0.000 0.301 31 A C 0.237 177.970 177.584 0.249 0.000 1.041 31 A CA -0.493 51.594 52.037 0.084 0.000 0.711 31 A CB 1.260 20.320 19.000 0.100 0.000 1.240 31 A HN 0.751 nan 8.150 nan 0.000 0.420 32 D N 0.539 121.147 120.400 0.347 0.000 2.178 32 D HA -0.030 4.565 4.640 -0.076 0.000 0.202 32 D C 0.687 177.211 176.300 0.373 0.000 0.974 32 D CA 1.425 55.663 54.000 0.397 0.000 0.841 32 D CB 0.298 41.307 40.800 0.348 0.000 0.953 32 D HN 0.578 nan 8.370 nan 0.000 0.478 33 R N -0.048 120.599 120.500 0.245 0.000 2.566 33 R HA 0.244 4.538 4.340 -0.076 0.000 0.271 33 R C -1.500 174.796 176.300 -0.007 0.000 1.071 33 R CA -0.455 55.712 56.100 0.111 0.000 0.915 33 R CB 1.529 31.885 30.300 0.094 0.000 1.228 33 R HN -0.166 nan 8.270 nan 0.000 0.449 34 Q N 1.487 121.194 119.800 -0.155 0.000 2.333 34 Q HA 0.281 4.576 4.340 -0.076 0.000 0.267 34 Q C -0.104 175.832 176.000 -0.106 0.000 1.012 34 Q CA -0.613 55.103 55.803 -0.144 0.000 0.824 34 Q CB 2.536 31.136 28.738 -0.230 0.000 1.290 34 Q HN 0.646 nan 8.270 nan 0.000 0.449 35 T N 1.040 115.555 114.554 -0.065 0.000 2.937 35 T HA 0.025 4.329 4.350 -0.076 0.000 0.260 35 T C 0.510 175.179 174.700 -0.051 0.000 1.051 35 T CA 0.843 62.915 62.100 -0.048 0.000 1.141 35 T CB 0.256 69.107 68.868 -0.030 0.000 0.879 35 T HN 0.221 nan 8.240 nan 0.000 0.459 36 K N 2.075 122.440 120.400 -0.057 0.000 3.237 36 K HA 0.337 4.612 4.320 -0.076 0.000 0.197 36 K C 0.121 176.689 176.600 -0.054 0.000 1.133 36 K CA -0.297 55.960 56.287 -0.051 0.000 0.944 36 K CB 0.888 33.357 32.500 -0.051 0.000 0.952 36 K HN 0.230 nan 8.250 nan 0.000 0.515 37 G N 1.507 110.281 108.800 -0.044 0.000 2.334 37 G HA2 0.099 4.013 3.960 -0.076 0.000 0.261 37 G HA3 0.099 4.013 3.960 -0.076 0.000 0.261 37 G C 0.059 174.983 174.900 0.039 0.000 1.257 37 G CA -0.224 44.868 45.100 -0.013 0.000 0.935 37 G HN 0.113 nan 8.290 nan 0.000 0.480 38 R N 1.403 121.883 120.500 -0.033 0.000 2.732 38 R HA 0.565 4.859 4.340 -0.076 0.000 0.278 38 R C 0.855 177.110 176.300 -0.076 0.000 0.976 38 R CA -0.256 55.826 56.100 -0.031 0.000 0.963 38 R CB 1.800 32.055 30.300 -0.075 0.000 1.150 38 R HN 0.567 nan 8.270 nan 0.000 0.478 39 G N 0.622 109.410 108.800 -0.020 0.000 3.137 39 G HA2 0.126 4.041 3.960 -0.076 0.000 0.163 39 G HA3 0.126 4.041 3.960 -0.076 0.000 0.163 39 G C 0.671 175.497 174.900 -0.123 0.000 1.602 39 G CA -0.129 44.931 45.100 -0.066 0.000 1.067 39 G HN 0.412 nan 8.290 nan 0.000 0.568 40 R N -1.109 119.340 120.500 -0.085 0.000 2.146 40 R HA 0.313 4.607 4.340 -0.076 0.000 0.206 40 R C 1.805 178.061 176.300 -0.074 0.000 1.049 40 R CA 0.261 56.301 56.100 -0.099 0.000 1.029 40 R CB -0.043 30.202 30.300 -0.092 0.000 0.949 40 R HN 0.212 nan 8.270 nan 0.000 0.471 41 L N -0.142 121.053 121.223 -0.046 0.000 2.910 41 L HA 0.360 4.654 4.340 -0.076 0.000 0.252 41 L C 0.253 177.105 176.870 -0.031 0.000 1.195 41 L CA -0.075 54.741 54.840 -0.040 0.000 1.003 41 L CB 1.265 43.304 42.059 -0.032 0.000 1.328 41 L HN 0.438 nan 8.230 nan 0.000 0.540 42 G N 1.450 110.232 108.800 -0.031 0.000 2.164 42 G HA2 -0.206 3.709 3.960 -0.076 0.000 0.212 42 G HA3 -0.206 3.709 3.960 -0.076 0.000 0.212 42 G C 0.115 175.013 174.900 -0.003 0.000 1.031 42 G CA -0.324 44.761 45.100 -0.025 0.000 0.730 42 G HN 0.340 nan 8.290 nan 0.000 0.501 43 R N -0.412 120.099 120.500 0.019 0.000 2.500 43 R HA 0.624 4.919 4.340 -0.076 0.000 0.277 43 R C 0.016 176.355 176.300 0.066 0.000 1.026 43 R CA -1.059 55.066 56.100 0.041 0.000 1.058 43 R CB 0.823 31.161 30.300 0.062 0.000 1.078 43 R HN 0.061 nan 8.270 nan 0.000 0.509 44 K N 3.037 123.464 120.400 0.045 0.000 2.165 44 K HA -0.025 4.250 4.320 -0.076 0.000 0.270 44 K C -0.813 175.830 176.600 0.072 0.000 1.091 44 K CA -0.023 56.288 56.287 0.040 0.000 1.019 44 K CB -0.215 32.284 32.500 -0.002 0.000 1.101 44 K HN 0.607 nan 8.250 nan 0.000 0.397 45 W N 8.337 129.592 121.300 -0.075 0.000 2.581 45 W HA 0.131 4.743 4.660 -0.081 0.000 0.359 45 W C -0.991 175.467 176.519 -0.102 0.000 1.167 45 W CA -0.838 56.461 57.345 -0.077 0.000 1.517 45 W CB 0.095 29.502 29.460 -0.089 0.000 1.519 45 W HN 0.429 nan 8.180 nan 0.000 0.431 46 L N 6.240 127.227 121.223 -0.393 0.000 2.584 46 L HA -0.073 4.222 4.340 -0.076 0.000 0.272 46 L C 0.676 177.332 176.870 -0.356 0.000 1.195 46 L CA 0.864 55.516 54.840 -0.314 0.000 0.920 46 L CB 0.066 41.962 42.059 -0.272 0.000 1.173 46 L HN 0.283 nan 8.230 nan 0.000 0.489 47 S N 3.640 119.184 115.700 -0.260 0.000 2.259 47 S HA 0.338 4.763 4.470 -0.076 0.000 0.181 47 S C -0.363 174.143 174.600 -0.156 0.000 1.589 47 S CA -0.788 57.153 58.200 -0.433 0.000 1.234 47 S CB 0.905 63.516 63.200 -0.981 0.000 1.119 47 S HN 0.562 nan 8.310 nan 0.000 0.458 48 Q N 1.707 121.545 119.800 0.064 0.000 2.169 48 Q HA 0.293 4.588 4.340 -0.076 0.000 0.234 48 Q C 0.178 176.303 176.000 0.209 0.000 0.980 48 Q CA -1.001 54.858 55.803 0.092 0.000 0.941 48 Q CB 0.908 29.672 28.738 0.043 0.000 1.199 48 Q HN 0.706 nan 8.270 nan 0.000 0.496 49 E N -0.689 119.595 120.200 0.141 0.000 2.442 49 E HA 0.171 4.476 4.350 -0.076 0.000 0.262 49 E C 0.339 177.010 176.600 0.119 0.000 1.004 49 E CA 0.519 57.007 56.400 0.147 0.000 0.928 49 E CB 0.222 29.976 29.700 0.091 0.000 0.937 49 E HN 0.800 nan 8.360 nan 0.000 0.446 50 G N 2.155 111.025 108.800 0.117 0.000 2.284 50 G HA2 -0.209 3.706 3.960 -0.076 0.000 0.216 50 G HA3 -0.209 3.706 3.960 -0.076 0.000 0.216 50 G C 0.484 175.409 174.900 0.042 0.000 1.009 50 G CA -0.241 44.900 45.100 0.069 0.000 0.625 50 G HN 0.963 nan 8.290 nan 0.000 0.501 51 G N -0.460 108.350 108.800 0.017 0.000 2.562 51 G HA2 0.643 4.558 3.960 -0.076 0.000 0.275 51 G HA3 0.643 4.558 3.960 -0.076 0.000 0.275 51 G C -0.766 173.791 174.900 -0.571 0.000 1.196 51 G CA -0.275 44.653 45.100 -0.288 0.000 0.908 51 G HN 0.951 nan 8.290 nan 0.000 0.524 52 L N 0.611 121.412 121.223 -0.704 0.000 2.342 52 L HA 0.551 4.845 4.340 -0.076 0.000 0.276 52 L C -1.547 175.035 176.870 -0.480 0.000 0.997 52 L CA -1.123 53.470 54.840 -0.411 0.000 0.838 52 L CB 0.794 42.812 42.059 -0.068 0.000 1.224 52 L HN 0.476 nan 8.230 nan 0.000 0.416 53 Y N 6.440 126.817 120.300 0.129 0.000 2.376 53 Y HA 0.617 5.121 4.550 -0.076 0.000 0.326 53 Y C -0.407 175.501 175.900 0.013 0.000 0.970 53 Y CA -0.946 57.165 58.100 0.017 0.000 1.248 53 Y CB 0.817 39.294 38.460 0.028 0.000 1.117 53 Y HN 0.508 nan 8.280 nan 0.000 0.476 54 F N -0.873 119.039 119.950 -0.064 0.000 2.629 54 F HA 0.948 5.432 4.527 -0.073 0.000 0.316 54 F C -0.675 175.069 175.800 -0.093 0.000 1.081 54 F CA -1.173 56.762 58.000 -0.108 0.000 0.954 54 F CB 1.854 40.759 39.000 -0.159 0.000 1.337 54 F HN 0.184 nan 8.300 nan 0.000 0.474 55 S N 0.646 116.398 115.700 0.088 0.000 2.618 55 S HA 0.865 5.289 4.470 -0.076 0.000 0.277 55 S C -1.493 173.214 174.600 0.179 0.000 1.138 55 S CA -0.725 57.430 58.200 -0.074 0.000 0.844 55 S CB 2.229 65.331 63.200 -0.162 0.000 1.127 55 S HN 0.881 nan 8.310 nan 0.000 0.474 56 F N -0.753 119.207 119.950 0.018 0.000 2.741 56 F HA 0.791 5.274 4.527 -0.074 0.000 0.311 56 F C -2.181 173.683 175.800 0.106 0.000 1.149 56 F CA -1.353 56.714 58.000 0.112 0.000 0.930 56 F CB 0.295 39.418 39.000 0.205 0.000 1.312 56 F HN 0.317 nan 8.300 nan 0.000 0.450 57 L N 2.419 123.878 121.223 0.394 0.000 2.360 57 L HA 0.740 5.034 4.340 -0.076 0.000 0.271 57 L C -0.468 176.732 176.870 0.550 0.000 1.057 57 L CA -0.557 54.460 54.840 0.295 0.000 0.803 57 L CB 1.577 43.723 42.059 0.144 0.000 1.207 57 L HN 0.682 nan 8.230 nan 0.000 0.445 58 L N 0.966 122.469 121.223 0.468 0.000 2.359 58 L HA 0.442 4.737 4.340 -0.076 0.000 0.256 58 L C -0.430 176.725 176.870 0.475 0.000 1.026 58 L CA -0.781 54.358 54.840 0.497 0.000 0.828 58 L CB 2.206 44.402 42.059 0.229 0.000 1.406 58 L HN 0.526 nan 8.230 nan 0.000 0.413 59 N N 1.280 120.117 118.700 0.229 0.000 2.411 59 N HA 0.162 4.857 4.740 -0.076 0.000 0.259 59 N C -1.920 173.707 175.510 0.195 0.000 1.103 59 N CA -1.239 51.825 53.050 0.023 0.000 0.954 59 N CB 1.336 39.626 38.487 -0.329 0.000 1.085 59 N HN 0.264 nan 8.380 nan 0.000 0.485 60 P HA -0.180 nan 4.420 nan 0.000 0.216 60 P C 0.353 177.708 177.300 0.092 0.000 1.150 60 P CA 1.453 64.641 63.100 0.146 0.000 0.837 60 P CB 0.251 32.018 31.700 0.111 0.000 0.786 61 K N -0.403 120.019 120.400 0.037 0.000 2.155 61 K HA -0.089 4.186 4.320 -0.076 0.000 0.203 61 K C 1.986 178.546 176.600 -0.065 0.000 1.052 61 K CA 1.090 57.373 56.287 -0.008 0.000 0.948 61 K CB -0.183 32.304 32.500 -0.021 0.000 0.728 61 K HN 0.275 nan 8.250 nan 0.000 0.448 62 E N -0.113 119.998 120.200 -0.148 0.000 2.122 62 E HA -0.019 4.285 4.350 -0.076 0.000 0.190 62 E C -0.228 176.108 176.600 -0.440 0.000 0.977 62 E CA 0.551 56.729 56.400 -0.370 0.000 0.820 62 E CB 0.175 29.514 29.700 -0.602 0.000 0.770 62 E HN 0.113 nan 8.360 nan 0.000 0.462 63 F N 0.973 120.975 119.950 0.087 0.000 2.332 63 F HA 0.242 4.724 4.527 -0.076 0.000 0.368 63 F C 1.007 176.868 175.800 0.102 0.000 1.110 63 F CA -0.485 57.604 58.000 0.148 0.000 1.087 63 F CB 1.271 40.353 39.000 0.136 0.000 1.235 63 F HN -0.127 nan 8.300 nan 0.000 0.470 64 E N 1.388 121.734 120.200 0.243 0.000 2.094 64 E HA -0.016 4.289 4.350 -0.076 0.000 0.193 64 E C 0.263 176.938 176.600 0.126 0.000 0.950 64 E CA -0.044 56.440 56.400 0.140 0.000 0.842 64 E CB 0.078 29.829 29.700 0.084 0.000 0.816 64 E HN 0.513 nan 8.360 nan 0.000 0.465 65 N N 1.350 120.142 118.700 0.152 0.000 2.452 65 N HA 0.009 4.704 4.740 -0.076 0.000 0.266 65 N C 0.360 175.892 175.510 0.038 0.000 1.209 65 N CA -0.206 52.895 53.050 0.085 0.000 0.929 65 N CB 0.503 39.041 38.487 0.085 0.000 1.063 65 N HN 0.062 nan 8.380 nan 0.000 0.472 66 L N 3.592 124.812 121.223 -0.004 0.000 2.591 66 L HA 0.022 4.317 4.340 -0.076 0.000 0.228 66 L C 1.350 178.162 176.870 -0.097 0.000 1.133 66 L CA 0.075 54.886 54.840 -0.048 0.000 0.880 66 L CB -0.030 42.003 42.059 -0.042 0.000 1.033 66 L HN 0.650 nan 8.230 nan 0.000 0.450 67 L N -1.185 119.980 121.223 -0.097 0.000 2.445 67 L HA 0.067 4.362 4.340 -0.076 0.000 0.207 67 L C 2.287 179.046 176.870 -0.185 0.000 1.053 67 L CA 1.303 56.056 54.840 -0.145 0.000 0.841 67 L CB -0.043 41.966 42.059 -0.082 0.000 1.074 67 L HN 0.079 nan 8.230 nan 0.000 0.479 68 Q N -0.616 119.058 119.800 -0.211 0.000 2.123 68 Q HA -0.145 4.150 4.340 -0.076 0.000 0.199 68 Q C 2.075 177.937 176.000 -0.230 0.000 0.966 68 Q CA 1.550 57.160 55.803 -0.322 0.000 0.845 68 Q CB -0.224 28.266 28.738 -0.414 0.000 0.907 68 Q HN 0.416 nan 8.270 nan 0.000 0.439 69 L N 1.479 122.561 121.223 -0.234 0.000 1.970 69 L HA -0.136 4.159 4.340 -0.076 0.000 0.212 69 L C -0.978 175.720 176.870 -0.287 0.000 1.071 69 L CA 2.135 56.782 54.840 -0.322 0.000 0.751 69 L CB -1.201 40.735 42.059 -0.206 0.000 0.889 69 L HN 0.055 nan 8.230 nan 0.000 0.432 70 P HA -0.162 nan 4.420 nan 0.000 0.218 70 P C 2.149 179.340 177.300 -0.181 0.000 1.148 70 P CA 1.469 64.439 63.100 -0.218 0.000 0.822 70 P CB -0.059 31.506 31.700 -0.225 0.000 0.784 71 L N -1.319 119.822 121.223 -0.138 0.000 2.046 71 L HA -0.145 4.150 4.340 -0.076 0.000 0.208 71 L C 2.321 179.150 176.870 -0.067 0.000 1.077 71 L CA 1.362 56.183 54.840 -0.032 0.000 0.747 71 L CB -0.980 41.164 42.059 0.143 0.000 0.896 71 L HN -0.123 nan 8.230 nan 0.000 0.432 72 V N -0.105 119.703 119.914 -0.177 0.000 2.427 72 V HA -0.253 3.822 4.120 -0.076 0.000 0.248 72 V C 2.352 178.260 176.094 -0.309 0.000 1.051 72 V CA 1.379 63.451 62.300 -0.381 0.000 1.048 72 V CB -0.337 31.068 31.823 -0.697 0.000 0.666 72 V HN 0.338 nan 8.190 nan 0.000 0.456 73 L N 0.509 121.577 121.223 -0.258 0.000 2.046 73 L HA -0.085 4.210 4.340 -0.076 0.000 0.208 73 L C 2.644 179.428 176.870 -0.142 0.000 1.077 73 L CA 1.766 56.492 54.840 -0.190 0.000 0.747 73 L CB -1.113 40.836 42.059 -0.184 0.000 0.896 73 L HN 0.469 nan 8.230 nan 0.000 0.432 74 G N -0.230 108.493 108.800 -0.128 0.000 2.402 74 G HA2 -0.221 3.693 3.960 -0.076 0.000 0.216 74 G HA3 -0.221 3.693 3.960 -0.076 0.000 0.216 74 G C 1.641 176.505 174.900 -0.061 0.000 1.162 74 G CA 0.338 45.388 45.100 -0.084 0.000 0.777 74 G HN 0.219 nan 8.290 nan 0.000 0.539 75 L N 0.810 121.995 121.223 -0.064 0.000 2.012 75 L HA -0.130 4.164 4.340 -0.076 0.000 0.210 75 L C 3.082 179.924 176.870 -0.046 0.000 1.073 75 L CA 1.806 56.626 54.840 -0.034 0.000 0.748 75 L CB -0.315 41.718 42.059 -0.043 0.000 0.891 75 L HN 0.248 nan 8.230 nan 0.000 0.431 76 S N -0.763 114.884 115.700 -0.089 0.000 2.353 76 S HA -0.226 4.198 4.470 -0.076 0.000 0.222 76 S C 1.802 176.358 174.600 -0.073 0.000 1.035 76 S CA 1.498 59.652 58.200 -0.077 0.000 1.025 76 S CB -0.593 62.542 63.200 -0.107 0.000 0.902 76 S HN 0.476 nan 8.310 nan 0.000 0.440 77 V N 2.459 122.322 119.914 -0.085 0.000 2.427 77 V HA -0.158 3.916 4.120 -0.076 0.000 0.248 77 V C 2.462 178.465 176.094 -0.151 0.000 1.051 77 V CA 2.366 64.604 62.300 -0.102 0.000 1.048 77 V CB -0.839 30.927 31.823 -0.095 0.000 0.666 77 V HN 0.689 nan 8.190 nan 0.000 0.456 78 S N -0.658 114.969 115.700 -0.121 0.000 2.368 78 S HA -0.234 4.190 4.470 -0.076 0.000 0.224 78 S C 1.833 176.398 174.600 -0.059 0.000 1.029 78 S CA 1.633 59.761 58.200 -0.121 0.000 0.988 78 S CB -0.690 62.511 63.200 0.002 0.000 0.838 78 S HN 0.771 nan 8.310 nan 0.000 0.462 79 E N 1.739 121.924 120.200 -0.025 0.000 2.085 79 E HA -0.083 4.221 4.350 -0.076 0.000 0.194 79 E C 2.463 179.047 176.600 -0.027 0.000 0.994 79 E CA 1.129 57.530 56.400 0.002 0.000 0.801 79 E CB -0.449 29.260 29.700 0.015 0.000 0.743 79 E HN 0.726 nan 8.360 nan 0.000 0.453 80 A N 1.131 123.910 122.820 -0.067 0.000 1.873 80 A HA -0.150 4.124 4.320 -0.076 0.000 0.215 80 A C 2.198 179.705 177.584 -0.128 0.000 1.186 80 A CA 1.029 53.013 52.037 -0.087 0.000 0.616 80 A CB -0.641 18.297 19.000 -0.102 0.000 0.823 80 A HN 0.127 nan 8.150 nan 0.000 0.442 81 L N -0.743 120.358 121.223 -0.203 0.000 2.083 81 L HA -0.209 4.086 4.340 -0.076 0.000 0.209 81 L C 2.526 179.335 176.870 -0.101 0.000 1.083 81 L CA 1.662 56.325 54.840 -0.295 0.000 0.752 81 L CB -0.614 41.054 42.059 -0.651 0.000 0.899 81 L HN 0.474 nan 8.230 nan 0.000 0.433 82 E N -0.171 120.047 120.200 0.031 0.000 2.152 82 E HA -0.239 4.065 4.350 -0.076 0.000 0.192 82 E C 2.025 178.652 176.600 0.045 0.000 0.983 82 E CA 0.820 57.304 56.400 0.140 0.000 0.818 82 E CB 0.024 29.827 29.700 0.171 0.000 0.758 82 E HN 0.443 nan 8.360 nan 0.000 0.467 83 E N 0.653 120.855 120.200 0.003 0.000 2.204 83 E HA -0.160 4.145 4.350 -0.076 0.000 0.194 83 E C 1.811 178.401 176.600 -0.015 0.000 0.989 83 E CA 0.733 57.133 56.400 -0.000 0.000 0.824 83 E CB 0.152 29.849 29.700 -0.006 0.000 0.756 83 E HN 0.263 nan 8.360 nan 0.000 0.477 84 I N 0.007 120.531 120.570 -0.077 0.000 2.556 84 I HA -0.116 4.008 4.170 -0.076 0.000 0.251 84 I C 2.529 178.552 176.117 -0.156 0.000 1.105 84 I CA 1.346 62.572 61.300 -0.124 0.000 1.436 84 I CB -0.070 37.769 38.000 -0.268 0.000 1.139 84 I HN 0.173 nan 8.210 nan 0.000 0.438 85 T N -3.090 111.328 114.554 -0.228 0.000 3.057 85 T HA 0.115 4.420 4.350 -0.076 0.000 0.254 85 T C 0.833 175.555 174.700 0.037 0.000 1.094 85 T CA 0.119 62.134 62.100 -0.142 0.000 1.088 85 T CB 0.003 68.745 68.868 -0.210 0.000 0.934 85 T HN 0.354 nan 8.240 nan 0.000 0.497 86 E N 0.497 120.718 120.200 0.035 0.000 3.170 86 E HA -0.131 4.173 4.350 -0.076 0.000 0.284 86 E C -0.722 175.896 176.600 0.029 0.000 0.967 86 E CA 0.279 56.707 56.400 0.047 0.000 0.919 86 E CB -1.117 28.616 29.700 0.055 0.000 1.469 86 E HN 0.503 nan 8.360 nan 0.000 0.444 87 I N 0.896 121.469 120.570 0.006 0.000 2.336 87 I HA 0.266 4.390 4.170 -0.076 0.000 0.292 87 I C -2.050 173.960 176.117 -0.178 0.000 0.991 87 I CA -2.561 58.668 61.300 -0.117 0.000 1.227 87 I CB 0.400 38.221 38.000 -0.297 0.000 1.366 87 I HN -0.248 nan 8.210 nan 0.000 0.466 88 P HA 0.223 nan 4.420 nan 0.000 0.268 88 P C -0.972 176.208 177.300 -0.199 0.000 1.204 88 P CA 0.363 63.433 63.100 -0.049 0.000 0.768 88 P CB 0.340 32.036 31.700 -0.007 0.000 0.842 89 F N 0.172 120.199 119.950 0.128 0.000 2.593 89 F HA 0.481 4.962 4.527 -0.077 0.000 0.320 89 F C 0.691 176.548 175.800 0.095 0.000 1.060 89 F CA -0.341 57.751 58.000 0.153 0.000 0.940 89 F CB 1.807 40.872 39.000 0.109 0.000 1.268 89 F HN 0.111 nan 8.300 nan 0.000 0.475 90 S N 1.401 117.278 115.700 0.295 0.000 2.664 90 S HA 0.722 5.146 4.470 -0.076 0.000 0.304 90 S C -1.030 173.671 174.600 0.168 0.000 1.099 90 S CA -0.766 57.525 58.200 0.152 0.000 1.003 90 S CB 1.498 64.718 63.200 0.033 0.000 1.092 90 S HN 0.371 nan 8.310 nan 0.000 0.525 91 L N 2.163 123.446 121.223 0.100 0.000 2.305 91 L HA 0.514 4.809 4.340 -0.076 0.000 0.284 91 L C -0.416 176.497 176.870 0.072 0.000 1.013 91 L CA -0.819 54.086 54.840 0.109 0.000 0.819 91 L CB 1.397 43.518 42.059 0.103 0.000 1.227 91 L HN 0.440 nan 8.230 nan 0.000 0.417 92 K N 3.257 123.711 120.400 0.090 0.000 2.262 92 K HA 0.135 4.410 4.320 -0.076 0.000 0.282 92 K C -0.811 175.875 176.600 0.144 0.000 1.066 92 K CA -0.296 56.008 56.287 0.029 0.000 0.901 92 K CB 0.528 32.958 32.500 -0.117 0.000 1.089 92 K HN 0.386 nan 8.250 nan 0.000 0.476 93 W N 7.620 128.926 121.300 0.010 0.000 2.257 93 W HA 0.145 4.752 4.660 -0.089 0.000 0.337 93 W C -1.839 174.709 176.519 0.049 0.000 1.321 93 W CA -1.292 56.074 57.345 0.035 0.000 1.267 93 W CB 0.944 30.425 29.460 0.034 0.000 1.187 93 W HN 0.638 nan 8.180 nan 0.000 0.565 94 P HA 0.130 nan 4.420 nan 0.000 0.282 94 P C -0.987 176.066 177.300 -0.412 0.000 1.373 94 P CA 0.332 62.832 63.100 -0.999 0.000 1.001 94 P CB 0.486 31.186 31.700 -1.666 0.000 1.489 95 N N -1.182 117.390 118.700 -0.214 0.000 2.528 95 N HA 0.124 4.819 4.740 -0.076 0.000 0.266 95 N C -1.280 174.199 175.510 -0.052 0.000 1.528 95 N CA -0.294 52.669 53.050 -0.145 0.000 0.959 95 N CB -0.431 37.937 38.487 -0.199 0.000 1.430 95 N HN -0.248 nan 8.380 nan 0.000 0.511 96 D N 0.028 120.455 120.400 0.045 0.000 2.671 96 D HA 0.398 4.992 4.640 -0.076 0.000 0.232 96 D C -0.790 175.631 176.300 0.203 0.000 1.114 96 D CA -0.437 53.655 54.000 0.154 0.000 0.858 96 D CB 3.204 44.221 40.800 0.361 0.000 1.544 96 D HN -0.102 nan 8.370 nan 0.000 0.471 97 V N 2.576 122.583 119.914 0.155 0.000 2.347 97 V HA 0.318 4.393 4.120 -0.076 0.000 0.280 97 V C -0.878 175.341 176.094 0.208 0.000 1.021 97 V CA -0.514 61.881 62.300 0.157 0.000 0.847 97 V CB 0.508 32.332 31.823 0.002 0.000 0.990 97 V HN 0.406 nan 8.190 nan 0.000 0.444 98 Y N 3.723 124.114 120.300 0.153 0.000 2.509 98 Y HA 0.603 5.106 4.550 -0.078 0.000 0.341 98 Y C -0.461 175.645 175.900 0.343 0.000 1.038 98 Y CA -1.191 57.022 58.100 0.188 0.000 1.089 98 Y CB 2.100 40.594 38.460 0.058 0.000 1.241 98 Y HN 0.603 nan 8.280 nan 0.000 0.468 99 F N 4.019 124.138 119.950 0.282 0.000 2.382 99 F HA 0.383 4.864 4.527 -0.076 0.000 0.361 99 F C 0.197 176.064 175.800 0.113 0.000 1.109 99 F CA -0.626 57.463 58.000 0.150 0.000 1.031 99 F CB -0.068 38.985 39.000 0.090 0.000 1.234 99 F HN 0.838 nan 8.300 nan 0.000 0.445 100 Q N 1.990 121.546 119.800 -0.407 0.000 1.823 100 Q HA -0.290 4.005 4.340 -0.076 0.000 0.353 100 Q C 0.507 176.490 176.000 -0.028 0.000 0.724 100 Q CA 1.960 57.568 55.803 -0.325 0.000 0.937 100 Q CB -0.847 27.595 28.738 -0.494 0.000 2.739 100 Q HN 0.656 nan 8.270 nan 0.000 0.718 101 E N 1.263 121.504 120.200 0.068 0.000 2.481 101 E HA 0.171 4.475 4.350 -0.076 0.000 0.198 101 E C -0.410 176.418 176.600 0.379 0.000 1.027 101 E CA 0.399 56.932 56.400 0.222 0.000 0.900 101 E CB 0.480 30.282 29.700 0.170 0.000 0.993 101 E HN 0.215 nan 8.360 nan 0.000 0.482 102 K N 1.245 121.836 120.400 0.318 0.000 2.270 102 K HA 0.321 4.595 4.320 -0.076 0.000 0.255 102 K C -0.201 176.294 176.600 -0.174 0.000 0.936 102 K CA -0.635 55.746 56.287 0.157 0.000 0.809 102 K CB 2.499 35.080 32.500 0.135 0.000 1.131 102 K HN -0.199 nan 8.250 nan 0.000 0.427 103 K N 1.901 121.920 120.400 -0.635 0.000 2.276 103 K HA 0.130 4.404 4.320 -0.076 0.000 0.283 103 K C 0.204 176.638 176.600 -0.277 0.000 1.044 103 K CA -0.224 55.494 56.287 -0.948 0.000 0.944 103 K CB 0.863 32.822 32.500 -0.903 0.000 1.012 103 K HN 0.381 nan 8.250 nan 0.000 0.472 104 V N 1.539 121.367 119.914 -0.143 0.000 3.379 104 V HA 0.087 4.161 4.120 -0.076 0.000 0.249 104 V C 0.289 176.382 176.094 -0.001 0.000 1.184 104 V CA 0.159 62.449 62.300 -0.017 0.000 1.106 104 V CB 0.945 32.795 31.823 0.045 0.000 0.826 104 V HN 0.764 nan 8.190 nan 0.000 0.465 105 S N -0.148 115.546 115.700 -0.010 0.000 2.548 105 S HA 0.733 5.158 4.470 -0.076 0.000 0.276 105 S C -0.474 174.141 174.600 0.025 0.000 1.129 105 S CA -0.022 58.189 58.200 0.019 0.000 0.931 105 S CB 1.672 64.827 63.200 -0.075 0.000 1.068 105 S HN 0.460 nan 8.310 nan 0.000 0.480 106 G N 2.171 110.959 108.800 -0.021 0.000 2.470 106 G HA2 0.616 4.530 3.960 -0.076 0.000 0.320 106 G HA3 0.616 4.530 3.960 -0.076 0.000 0.320 106 G C -1.258 173.440 174.900 -0.335 0.000 1.245 106 G CA -0.489 44.501 45.100 -0.182 0.000 0.935 106 G HN 0.766 nan 8.290 nan 0.000 0.476 107 V N 2.777 122.531 119.914 -0.266 0.000 2.435 107 V HA 0.588 4.663 4.120 -0.076 0.000 0.290 107 V C -0.412 175.492 176.094 -0.316 0.000 1.030 107 V CA -0.740 61.381 62.300 -0.299 0.000 0.881 107 V CB 1.313 32.999 31.823 -0.228 0.000 0.983 107 V HN 0.671 nan 8.190 nan 0.000 0.445 108 L N 6.238 127.240 121.223 -0.367 0.000 2.386 108 L HA 0.882 5.176 4.340 -0.076 0.000 0.271 108 L C -0.604 176.070 176.870 -0.326 0.000 0.993 108 L CA -0.548 54.091 54.840 -0.336 0.000 0.819 108 L CB 2.027 43.860 42.059 -0.375 0.000 1.294 108 L HN 0.816 nan 8.230 nan 0.000 0.414 109 R N 2.458 122.799 120.500 -0.264 0.000 2.502 109 R HA 0.766 5.061 4.340 -0.076 0.000 0.300 109 R C -1.250 174.938 176.300 -0.186 0.000 0.984 109 R CA -0.632 55.323 56.100 -0.242 0.000 0.882 109 R CB 1.371 31.539 30.300 -0.219 0.000 1.180 109 R HN 0.594 nan 8.270 nan 0.000 0.444 110 E N 2.818 122.913 120.200 -0.176 0.000 2.320 110 E HA 0.532 4.837 4.350 -0.076 0.000 0.264 110 E C -0.859 175.683 176.600 -0.097 0.000 0.923 110 E CA -1.222 55.098 56.400 -0.132 0.000 0.796 110 E CB 2.476 32.092 29.700 -0.141 0.000 1.262 110 E HN 0.372 nan 8.360 nan 0.000 0.428 111 L N 1.163 122.344 121.223 -0.071 0.000 2.376 111 L HA 0.384 4.679 4.340 -0.076 0.000 0.275 111 L C -0.677 176.170 176.870 -0.039 0.000 0.987 111 L CA -0.557 54.258 54.840 -0.042 0.000 0.828 111 L CB 2.068 44.112 42.059 -0.026 0.000 1.249 111 L HN 0.342 nan 8.230 nan 0.000 0.409 112 S N 3.614 119.296 115.700 -0.030 0.000 2.733 112 S HA 0.370 4.795 4.470 -0.076 0.000 0.307 112 S C 0.258 174.852 174.600 -0.011 0.000 1.127 112 S CA -0.435 57.748 58.200 -0.029 0.000 1.097 112 S CB 0.645 63.820 63.200 -0.043 0.000 1.003 112 S HN 0.745 nan 8.310 nan 0.000 0.477 113 K N 3.492 123.888 120.400 -0.007 0.000 10.248 113 K HA -0.278 3.996 4.320 -0.076 0.000 0.479 113 K C -0.384 176.225 176.600 0.015 0.000 0.461 113 K CA 2.397 58.686 56.287 0.003 0.000 1.712 113 K CB -1.348 31.154 32.500 0.004 0.000 0.800 113 K HN 0.583 nan 8.250 nan 0.000 1.182 114 D N 0.989 121.403 120.400 0.024 0.000 2.895 114 D HA 0.335 4.929 4.640 -0.076 0.000 0.350 114 D C -1.393 174.944 176.300 0.061 0.000 1.389 114 D CA -0.178 53.848 54.000 0.043 0.000 0.812 114 D CB 0.418 41.246 40.800 0.046 0.000 1.164 114 D HN 0.255 nan 8.370 nan 0.000 0.455 115 K N 0.358 120.785 120.400 0.046 0.000 2.427 115 K HA 0.424 4.698 4.320 -0.076 0.000 0.252 115 K C -1.354 175.275 176.600 0.047 0.000 0.931 115 K CA -1.178 55.143 56.287 0.057 0.000 0.793 115 K CB 2.652 35.163 32.500 0.018 0.000 1.211 115 K HN -0.045 nan 8.250 nan 0.000 0.426 116 L N 5.152 126.427 121.223 0.085 0.000 2.272 116 L HA 0.436 4.730 4.340 -0.076 0.000 0.284 116 L C -1.168 175.691 176.870 -0.017 0.000 1.045 116 L CA -0.197 54.669 54.840 0.043 0.000 0.842 116 L CB 0.305 42.427 42.059 0.105 0.000 1.224 116 L HN 0.513 nan 8.230 nan 0.000 0.430 117 I N 5.688 126.200 120.570 -0.097 0.000 2.312 117 I HA 0.367 4.492 4.170 -0.076 0.000 0.290 117 I C -0.473 175.458 176.117 -0.311 0.000 1.008 117 I CA -0.827 60.367 61.300 -0.178 0.000 1.226 117 I CB 1.493 39.400 38.000 -0.155 0.000 1.371 117 I HN 0.172 nan 8.210 nan 0.000 0.468 118 V N 5.147 124.748 119.914 -0.521 0.000 2.427 118 V HA 0.691 4.766 4.120 -0.076 0.000 0.286 118 V C 0.559 176.212 176.094 -0.736 0.000 1.034 118 V CA -0.401 61.465 62.300 -0.723 0.000 0.893 118 V CB 1.592 32.727 31.823 -1.146 0.000 0.982 118 V HN 0.915 nan 8.190 nan 0.000 0.452 119 G N 4.685 113.138 108.800 -0.579 0.000 2.590 119 G HA2 0.777 4.691 3.960 -0.076 0.000 0.310 119 G HA3 0.777 4.691 3.960 -0.076 0.000 0.310 119 G C -1.195 173.333 174.900 -0.620 0.000 1.347 119 G CA -0.458 44.308 45.100 -0.556 0.000 0.963 119 G HN 0.587 nan 8.290 nan 0.000 0.494 120 I N 1.594 121.679 120.570 -0.809 0.000 2.499 120 I HA 0.520 4.644 4.170 -0.076 0.000 0.288 120 I C 0.314 175.980 176.117 -0.752 0.000 1.048 120 I CA -0.888 59.920 61.300 -0.821 0.000 1.062 120 I CB 2.607 40.061 38.000 -0.909 0.000 1.238 120 I HN 0.578 nan 8.210 nan 0.000 0.426 121 G N 7.146 115.674 108.800 -0.453 0.000 2.478 121 G HA2 0.780 4.695 3.960 -0.076 0.000 0.317 121 G HA3 0.780 4.695 3.960 -0.076 0.000 0.317 121 G C -0.897 174.029 174.900 0.043 0.000 1.259 121 G CA -0.375 44.668 45.100 -0.095 0.000 0.933 121 G HN 0.482 nan 8.290 nan 0.000 0.478 122 I N 2.160 122.735 120.570 0.008 0.000 2.439 122 I HA 0.196 4.320 4.170 -0.076 0.000 0.285 122 I C -0.814 175.290 176.117 -0.023 0.000 1.021 122 I CA -1.170 60.131 61.300 0.002 0.000 1.091 122 I CB 2.007 39.994 38.000 -0.023 0.000 1.242 122 I HN 0.272 nan 8.210 nan 0.000 0.439 123 N N 5.697 124.413 118.700 0.026 0.000 2.416 123 N HA 0.134 4.828 4.740 -0.076 0.000 0.265 123 N C 0.538 176.060 175.510 0.020 0.000 1.195 123 N CA -0.021 53.041 53.050 0.019 0.000 0.943 123 N CB 1.870 40.373 38.487 0.028 0.000 1.115 123 N HN 0.385 nan 8.380 nan 0.000 0.481 124 V N 2.139 122.070 119.914 0.028 0.000 3.050 124 V HA 0.114 4.188 4.120 -0.076 0.000 0.223 124 V C 1.055 177.249 176.094 0.166 0.000 1.162 124 V CA 0.492 62.846 62.300 0.089 0.000 1.247 124 V CB 0.033 31.903 31.823 0.079 0.000 1.125 124 V HN 0.532 nan 8.190 nan 0.000 0.508 125 N N -0.011 118.755 118.700 0.110 0.000 2.200 125 N HA 0.170 4.864 4.740 -0.076 0.000 0.224 125 N C 0.055 175.546 175.510 -0.032 0.000 1.179 125 N CA -0.082 53.011 53.050 0.071 0.000 0.877 125 N CB 0.468 38.990 38.487 0.057 0.000 1.072 125 N HN 0.460 nan 8.380 nan 0.000 0.519 126 Q N 0.982 120.787 119.800 0.008 0.000 2.244 126 Q HA 0.087 4.382 4.340 -0.076 0.000 0.276 126 Q C 1.234 177.186 176.000 -0.079 0.000 1.122 126 Q CA 0.253 56.046 55.803 -0.018 0.000 0.920 126 Q CB 0.695 29.444 28.738 0.019 0.000 1.186 126 Q HN -0.023 nan 8.270 nan 0.000 0.393 127 R N 1.745 122.148 120.500 -0.162 0.000 2.093 127 R HA -0.037 4.258 4.340 -0.076 0.000 0.224 127 R C 0.109 176.363 176.300 -0.075 0.000 1.101 127 R CA 0.689 56.648 56.100 -0.235 0.000 0.979 127 R CB 0.130 30.266 30.300 -0.272 0.000 0.877 127 R HN 0.470 nan 8.270 nan 0.000 0.441 128 E N 1.037 121.209 120.200 -0.046 0.000 2.092 128 E HA 0.295 4.600 4.350 -0.076 0.000 0.271 128 E C -0.929 175.665 176.600 -0.010 0.000 0.919 128 E CA -0.182 56.208 56.400 -0.017 0.000 0.760 128 E CB 0.563 30.252 29.700 -0.019 0.000 1.106 128 E HN 0.032 nan 8.360 nan 0.000 0.408 129 I N 6.530 127.102 120.570 0.003 0.000 2.336 129 I HA 0.344 4.468 4.170 -0.076 0.000 0.292 129 I C -1.917 174.191 176.117 -0.014 0.000 0.991 129 I CA -2.445 58.852 61.300 -0.006 0.000 1.227 129 I CB 1.358 39.364 38.000 0.011 0.000 1.366 129 I HN 0.407 nan 8.210 nan 0.000 0.466 130 P HA 0.034 nan 4.420 nan 0.000 0.266 130 P C 0.072 177.358 177.300 -0.023 0.000 1.195 130 P CA 0.013 63.093 63.100 -0.033 0.000 0.768 130 P CB 0.699 32.366 31.700 -0.055 0.000 0.838 131 E N 1.532 121.724 120.200 -0.014 0.000 2.347 131 E HA -0.167 4.137 4.350 -0.076 0.000 0.196 131 E C 1.574 178.170 176.600 -0.008 0.000 1.008 131 E CA 0.780 57.176 56.400 -0.005 0.000 0.852 131 E CB -0.241 29.459 29.700 -0.001 0.000 0.783 131 E HN 0.548 nan 8.360 nan 0.000 0.505 132 E N 0.436 120.625 120.200 -0.018 0.000 2.347 132 E HA -0.127 4.177 4.350 -0.076 0.000 0.196 132 E C 1.678 178.267 176.600 -0.020 0.000 1.008 132 E CA 0.906 57.296 56.400 -0.017 0.000 0.852 132 E CB -0.094 29.592 29.700 -0.024 0.000 0.783 132 E HN 0.550 nan 8.360 nan 0.000 0.505 133 I N -3.003 117.548 120.570 -0.032 0.000 4.338 133 I HA 0.345 4.469 4.170 -0.076 0.000 0.329 133 I C 1.769 177.874 176.117 -0.019 0.000 1.378 133 I CA -0.445 60.832 61.300 -0.038 0.000 1.170 133 I CB 0.489 38.431 38.000 -0.096 0.000 1.206 133 I HN -0.205 nan 8.210 nan 0.000 0.432 134 K N 3.068 123.464 120.400 -0.007 0.000 2.152 134 K HA -0.206 4.068 4.320 -0.076 0.000 0.206 134 K C 1.593 178.212 176.600 0.031 0.000 1.048 134 K CA 2.470 58.764 56.287 0.011 0.000 0.933 134 K CB -0.312 32.197 32.500 0.015 0.000 0.721 134 K HN 0.702 nan 8.250 nan 0.000 0.447 135 D N -1.261 119.160 120.400 0.035 0.000 2.349 135 D HA -0.066 4.529 4.640 -0.076 0.000 0.215 135 D C 0.731 177.077 176.300 0.077 0.000 1.016 135 D CA 0.408 54.440 54.000 0.054 0.000 0.870 135 D CB 0.135 40.964 40.800 0.048 0.000 0.917 135 D HN 0.182 nan 8.370 nan 0.000 0.524 136 R N -0.380 120.161 120.500 0.067 0.000 2.569 136 R HA 0.515 4.809 4.340 -0.076 0.000 0.422 136 R C -0.459 175.862 176.300 0.035 0.000 0.980 136 R CA -0.098 56.061 56.100 0.100 0.000 1.164 136 R CB 1.744 32.115 30.300 0.118 0.000 1.520 136 R HN 0.097 nan 8.270 nan 0.000 0.567 137 A N 0.016 122.842 122.820 0.009 0.000 2.547 137 A HA 0.644 4.919 4.320 -0.076 0.000 0.297 137 A C -0.857 176.733 177.584 0.009 0.000 1.056 137 A CA -0.470 51.543 52.037 -0.040 0.000 0.688 137 A CB 2.125 21.067 19.000 -0.096 0.000 1.282 137 A HN -0.031 nan 8.150 nan 0.000 0.400 138 T N -0.052 114.517 114.554 0.025 0.000 2.812 138 T HA 0.865 5.170 4.350 -0.076 0.000 0.294 138 T C -0.240 174.502 174.700 0.070 0.000 1.159 138 T CA 0.410 62.555 62.100 0.076 0.000 1.008 138 T CB 1.741 70.698 68.868 0.148 0.000 1.289 138 T HN 1.781 nan 8.240 nan 0.000 0.514 139 T N 0.121 114.733 114.554 0.097 0.000 2.907 139 T HA 0.539 4.843 4.350 -0.076 0.000 0.290 139 T C 1.449 176.223 174.700 0.123 0.000 1.066 139 T CA -0.927 61.238 62.100 0.108 0.000 1.012 139 T CB 0.949 69.900 68.868 0.139 0.000 1.184 139 T HN 0.461 nan 8.240 nan 0.000 0.522 140 L N -0.123 121.182 121.223 0.135 0.000 2.191 140 L HA -0.011 4.283 4.340 -0.076 0.000 0.212 140 L C 2.332 179.381 176.870 0.299 0.000 1.103 140 L CA 1.407 56.342 54.840 0.159 0.000 0.769 140 L CB -0.609 41.495 42.059 0.075 0.000 0.908 140 L HN 0.781 nan 8.230 nan 0.000 0.438 141 Y N 0.819 121.231 120.300 0.187 0.000 2.242 141 Y HA -0.256 4.248 4.550 -0.076 0.000 0.291 141 Y C 2.585 178.536 175.900 0.085 0.000 1.137 141 Y CA 1.803 59.989 58.100 0.144 0.000 1.181 141 Y CB 0.048 38.564 38.460 0.093 0.000 0.989 141 Y HN 0.171 nan 8.280 nan 0.000 0.527 142 E N -0.095 120.184 120.200 0.131 0.000 2.274 142 E HA -0.122 4.183 4.350 -0.076 0.000 0.194 142 E C 1.851 178.424 176.600 -0.046 0.000 0.996 142 E CA 1.156 57.575 56.400 0.032 0.000 0.840 142 E CB -0.109 29.663 29.700 0.121 0.000 0.772 142 E HN 0.642 nan 8.360 nan 0.000 0.491 143 I N 0.086 120.615 120.570 -0.068 0.000 2.429 143 I HA -0.138 3.986 4.170 -0.076 0.000 0.247 143 I C 2.587 178.622 176.117 -0.137 0.000 1.099 143 I CA 1.394 62.573 61.300 -0.201 0.000 1.422 143 I CB -0.158 37.551 38.000 -0.485 0.000 1.112 143 I HN 0.168 nan 8.210 nan 0.000 0.430 144 T N -2.307 112.230 114.554 -0.029 0.000 3.031 144 T HA 0.239 4.543 4.350 -0.076 0.000 0.254 144 T C 1.638 176.294 174.700 -0.073 0.000 1.060 144 T CA 0.667 62.796 62.100 0.048 0.000 1.135 144 T CB 0.410 69.498 68.868 0.365 0.000 0.896 144 T HN 0.486 nan 8.240 nan 0.000 0.472 145 G N 2.037 110.700 108.800 -0.227 0.000 2.131 145 G HA2 -0.182 3.732 3.960 -0.076 0.000 0.223 145 G HA3 -0.182 3.732 3.960 -0.076 0.000 0.223 145 G C -0.149 174.503 174.900 -0.414 0.000 0.990 145 G CA 0.244 45.100 45.100 -0.407 0.000 0.671 145 G HN 1.001 nan 8.290 nan 0.000 0.521 146 K N -0.578 119.630 120.400 -0.320 0.000 2.536 146 K HA 0.686 4.960 4.320 -0.076 0.000 0.269 146 K C -1.583 174.922 176.600 -0.158 0.000 0.965 146 K CA -1.244 54.889 56.287 -0.257 0.000 0.860 146 K CB 1.738 33.976 32.500 -0.437 0.000 1.423 146 K HN -0.106 nan 8.250 nan 0.000 0.438 147 D N 0.718 121.063 120.400 -0.092 0.000 2.313 147 D HA 0.283 4.877 4.640 -0.076 0.000 0.247 147 D C -0.929 175.183 176.300 -0.314 0.000 1.094 147 D CA 0.214 54.196 54.000 -0.030 0.000 0.925 147 D CB 0.543 41.354 40.800 0.019 0.000 1.188 147 D HN 0.347 nan 8.370 nan 0.000 0.430 148 W N 0.110 121.453 121.300 0.071 0.000 2.761 148 W HA 0.177 4.792 4.660 -0.075 0.000 0.340 148 W C 0.247 176.787 176.519 0.034 0.000 1.072 148 W CA -0.886 56.485 57.345 0.044 0.000 1.215 148 W CB 0.893 30.377 29.460 0.040 0.000 1.420 148 W HN 0.120 nan 8.180 nan 0.000 0.519 149 D N 2.474 123.033 120.400 0.266 0.000 2.363 149 D HA 0.043 4.637 4.640 -0.076 0.000 0.263 149 D C 1.203 177.604 176.300 0.169 0.000 1.258 149 D CA 0.367 54.462 54.000 0.157 0.000 0.907 149 D CB 0.840 41.707 40.800 0.112 0.000 1.107 149 D HN 0.433 nan 8.370 nan 0.000 0.495 150 R N 3.284 123.879 120.500 0.158 0.000 2.120 150 R HA -0.154 4.140 4.340 -0.076 0.000 0.234 150 R C 2.009 178.455 176.300 0.243 0.000 1.123 150 R CA 0.973 57.189 56.100 0.193 0.000 0.975 150 R CB 0.141 30.587 30.300 0.243 0.000 0.866 150 R HN 0.424 nan 8.270 nan 0.000 0.446 151 K N 0.944 121.476 120.400 0.220 0.000 2.031 151 K HA -0.124 4.150 4.320 -0.076 0.000 0.205 151 K C 1.797 178.472 176.600 0.125 0.000 1.049 151 K CA 1.121 57.553 56.287 0.243 0.000 0.939 151 K CB 0.208 32.750 32.500 0.070 0.000 0.717 151 K HN -0.001 nan 8.250 nan 0.000 0.438 152 E N 0.578 120.831 120.200 0.088 0.000 2.085 152 E HA -0.161 4.144 4.350 -0.076 0.000 0.194 152 E C 2.128 178.747 176.600 0.032 0.000 0.994 152 E CA 1.150 57.587 56.400 0.062 0.000 0.801 152 E CB -0.243 29.507 29.700 0.083 0.000 0.743 152 E HN 0.159 nan 8.360 nan 0.000 0.453 153 V N 1.669 121.605 119.914 0.037 0.000 2.295 153 V HA -0.247 3.827 4.120 -0.076 0.000 0.246 153 V C 2.510 178.553 176.094 -0.084 0.000 1.049 153 V CA 1.509 63.791 62.300 -0.030 0.000 1.024 153 V CB -0.577 31.229 31.823 -0.029 0.000 0.648 153 V HN 0.159 nan 8.190 nan 0.000 0.447 154 L N -0.181 120.988 121.223 -0.090 0.000 1.989 154 L HA -0.181 4.114 4.340 -0.076 0.000 0.211 154 L C 2.252 178.979 176.870 -0.239 0.000 1.071 154 L CA 1.973 56.658 54.840 -0.259 0.000 0.749 154 L CB -0.602 41.293 42.059 -0.273 0.000 0.890 154 L HN 0.201 nan 8.230 nan 0.000 0.431 155 L N -0.658 120.497 121.223 -0.113 0.000 2.042 155 L HA -0.247 4.048 4.340 -0.076 0.000 0.210 155 L C 2.715 179.534 176.870 -0.085 0.000 1.076 155 L CA 1.327 56.118 54.840 -0.082 0.000 0.749 155 L CB -0.792 41.257 42.059 -0.017 0.000 0.893 155 L HN 0.275 nan 8.230 nan 0.000 0.432 156 K N -0.159 120.197 120.400 -0.075 0.000 2.057 156 K HA -0.116 4.158 4.320 -0.076 0.000 0.207 156 K C 2.101 178.645 176.600 -0.093 0.000 1.049 156 K CA 1.151 57.398 56.287 -0.067 0.000 0.931 156 K CB -0.442 32.022 32.500 -0.060 0.000 0.714 156 K HN 0.180 nan 8.250 nan 0.000 0.440 157 V N 1.616 121.451 119.914 -0.132 0.000 2.295 157 V HA -0.237 3.837 4.120 -0.076 0.000 0.246 157 V C 2.380 178.367 176.094 -0.178 0.000 1.049 157 V CA 1.386 63.605 62.300 -0.136 0.000 1.024 157 V CB -0.410 31.341 31.823 -0.120 0.000 0.648 157 V HN 0.111 nan 8.190 nan 0.000 0.447 158 L N -0.108 120.961 121.223 -0.257 0.000 2.083 158 L HA -0.161 4.133 4.340 -0.076 0.000 0.209 158 L C 2.358 179.134 176.870 -0.157 0.000 1.083 158 L CA 1.835 56.476 54.840 -0.333 0.000 0.752 158 L CB -0.951 40.912 42.059 -0.326 0.000 0.899 158 L HN 0.297 nan 8.230 nan 0.000 0.433 159 K N -1.018 119.335 120.400 -0.078 0.000 2.057 159 K HA -0.143 4.131 4.320 -0.076 0.000 0.206 159 K C 2.285 178.883 176.600 -0.004 0.000 1.050 159 K CA 0.853 57.133 56.287 -0.010 0.000 0.935 159 K CB 0.113 32.609 32.500 -0.006 0.000 0.715 159 K HN 0.060 nan 8.250 nan 0.000 0.439 160 R N 0.678 121.157 120.500 -0.034 0.000 2.092 160 R HA -0.035 4.259 4.340 -0.076 0.000 0.231 160 R C 2.212 178.495 176.300 -0.028 0.000 1.119 160 R CA 1.025 57.115 56.100 -0.018 0.000 0.970 160 R CB -0.604 29.677 30.300 -0.033 0.000 0.864 160 R HN 0.353 nan 8.270 nan 0.000 0.440 161 I N 0.938 121.454 120.570 -0.090 0.000 2.202 161 I HA -0.269 3.856 4.170 -0.076 0.000 0.242 161 I C 2.340 178.450 176.117 -0.012 0.000 1.091 161 I CA 1.698 62.920 61.300 -0.129 0.000 1.368 161 I CB -0.439 37.365 38.000 -0.327 0.000 1.058 161 I HN 0.175 nan 8.210 nan 0.000 0.410 162 S N 0.315 116.061 115.700 0.077 0.000 2.402 162 S HA -0.165 4.260 4.470 -0.076 0.000 0.229 162 S C 1.744 176.441 174.600 0.162 0.000 1.021 162 S CA 1.000 59.340 58.200 0.232 0.000 0.974 162 S CB -0.427 62.951 63.200 0.296 0.000 0.800 162 S HN 0.495 nan 8.310 nan 0.000 0.484 163 E N 1.552 121.823 120.200 0.118 0.000 2.112 163 E HA -0.011 4.293 4.350 -0.076 0.000 0.190 163 E C 1.983 178.693 176.600 0.184 0.000 0.979 163 E CA 0.955 57.432 56.400 0.129 0.000 0.814 163 E CB -0.271 29.488 29.700 0.099 0.000 0.762 163 E HN 0.700 nan 8.360 nan 0.000 0.460 164 N N 0.582 119.381 118.700 0.164 0.000 2.171 164 N HA -0.061 4.633 4.740 -0.076 0.000 0.184 164 N C 1.912 177.567 175.510 0.241 0.000 1.021 164 N CA 0.483 53.661 53.050 0.213 0.000 0.854 164 N CB 0.076 38.535 38.487 -0.046 0.000 0.994 164 N HN 0.036 nan 8.380 nan 0.000 0.426 165 L N 1.240 122.574 121.223 0.185 0.000 2.093 165 L HA -0.135 4.159 4.340 -0.076 0.000 0.208 165 L C 2.480 179.618 176.870 0.448 0.000 1.085 165 L CA 1.031 56.075 54.840 0.341 0.000 0.755 165 L CB -0.292 41.944 42.059 0.296 0.000 0.904 165 L HN 0.179 nan 8.230 nan 0.000 0.435 166 K N 0.781 121.370 120.400 0.314 0.000 2.057 166 K HA -0.231 4.043 4.320 -0.076 0.000 0.207 166 K C 2.243 178.987 176.600 0.239 0.000 1.049 166 K CA 1.383 57.812 56.287 0.237 0.000 0.931 166 K CB 0.051 32.650 32.500 0.164 0.000 0.714 166 K HN 0.095 nan 8.250 nan 0.000 0.440 167 K N -0.320 120.264 120.400 0.306 0.000 2.155 167 K HA -0.134 4.140 4.320 -0.076 0.000 0.203 167 K C 1.891 178.721 176.600 0.384 0.000 1.052 167 K CA 0.926 57.389 56.287 0.292 0.000 0.948 167 K CB -0.112 32.573 32.500 0.309 0.000 0.728 167 K HN 0.122 nan 8.250 nan 0.000 0.448 168 F N 1.793 121.986 119.950 0.405 0.000 2.325 168 F HA -0.048 4.433 4.527 -0.076 0.000 0.299 168 F C 1.669 177.615 175.800 0.244 0.000 1.090 168 F CA 1.297 59.549 58.000 0.421 0.000 1.392 168 F CB 0.246 39.476 39.000 0.384 0.000 1.053 168 F HN -0.077 nan 8.300 nan 0.000 0.521 169 K N -0.032 120.491 120.400 0.204 0.000 2.067 169 K HA -0.073 4.201 4.320 -0.076 0.000 0.203 169 K C 1.974 178.542 176.600 -0.053 0.000 1.048 169 K CA 1.520 57.800 56.287 -0.012 0.000 0.954 169 K CB -0.168 32.321 32.500 -0.018 0.000 0.737 169 K HN 0.276 nan 8.250 nan 0.000 0.444 170 E N 0.781 120.987 120.200 0.010 0.000 2.046 170 E HA -0.085 4.219 4.350 -0.076 0.000 0.190 170 E C 1.157 177.741 176.600 -0.027 0.000 0.982 170 E CA 1.057 57.452 56.400 -0.009 0.000 0.800 170 E CB 0.268 29.978 29.700 0.016 0.000 0.756 170 E HN 0.187 nan 8.360 nan 0.000 0.449 171 K N -0.075 120.317 120.400 -0.013 0.000 3.861 171 K HA 0.302 4.577 4.320 -0.076 0.000 0.225 171 K C 0.603 177.159 176.600 -0.073 0.000 1.097 171 K CA -0.364 55.903 56.287 -0.034 0.000 1.792 171 K CB 0.434 32.917 32.500 -0.029 0.000 2.642 171 K HN -0.135 nan 8.250 nan 0.000 0.702 172 S N -1.370 114.303 115.700 -0.045 0.000 2.794 172 S HA 0.269 4.693 4.470 -0.076 0.000 0.299 172 S C -0.212 174.473 174.600 0.142 0.000 1.179 172 S CA -0.737 57.438 58.200 -0.042 0.000 0.838 172 S CB 0.540 63.745 63.200 0.008 0.000 1.206 172 S HN 0.438 nan 8.310 nan 0.000 0.523 173 F N 2.147 122.171 119.950 0.125 0.000 2.615 173 F HA 0.232 4.715 4.527 -0.074 0.000 0.297 173 F C 2.077 178.066 175.800 0.315 0.000 1.124 173 F CA 1.390 59.670 58.000 0.467 0.000 1.451 173 F CB 0.000 39.295 39.000 0.491 0.000 1.103 173 F HN 0.685 nan 8.300 nan 0.000 0.569 174 K N -0.439 120.042 120.400 0.135 0.000 2.515 174 K HA -0.103 4.172 4.320 -0.076 0.000 0.196 174 K C 1.150 177.667 176.600 -0.138 0.000 1.038 174 K CA 1.124 57.412 56.287 0.002 0.000 0.967 174 K CB -0.351 32.177 32.500 0.048 0.000 0.780 174 K HN 0.251 nan 8.250 nan 0.000 0.483 175 E N 0.268 120.330 120.200 -0.231 0.000 2.358 175 E HA -0.032 4.272 4.350 -0.076 0.000 0.195 175 E C 0.796 176.998 176.600 -0.662 0.000 1.010 175 E CA 0.775 56.899 56.400 -0.460 0.000 0.856 175 E CB 0.044 29.375 29.700 -0.616 0.000 0.795 175 E HN 0.495 nan 8.360 nan 0.000 0.504 176 F N -0.095 119.703 119.950 -0.253 0.000 2.746 176 F HA 0.176 4.658 4.527 -0.075 0.000 0.313 176 F C 2.104 177.667 175.800 -0.395 0.000 1.095 176 F CA -0.363 57.458 58.000 -0.299 0.000 1.224 176 F CB 0.325 39.137 39.000 -0.313 0.000 1.060 176 F HN -0.196 nan 8.300 nan 0.000 0.584 177 K N 1.506 121.687 120.400 -0.364 0.000 2.044 177 K HA -0.146 4.129 4.320 -0.076 0.000 0.210 177 K C 2.164 178.743 176.600 -0.034 0.000 1.049 177 K CA 1.849 58.011 56.287 -0.208 0.000 0.927 177 K CB -0.874 31.591 32.500 -0.059 0.000 0.713 177 K HN 0.384 nan 8.250 nan 0.000 0.443 178 G N 1.229 110.005 108.800 -0.039 0.000 2.418 178 G HA2 -0.230 3.685 3.960 -0.076 0.000 0.217 178 G HA3 -0.230 3.685 3.960 -0.076 0.000 0.217 178 G C 1.617 176.525 174.900 0.014 0.000 1.158 178 G CA 0.801 45.898 45.100 -0.006 0.000 0.771 178 G HN 0.362 nan 8.290 nan 0.000 0.545 179 K N -0.193 120.216 120.400 0.015 0.000 2.057 179 K HA 0.094 4.368 4.320 -0.076 0.000 0.206 179 K C 2.439 179.079 176.600 0.066 0.000 1.050 179 K CA 0.787 57.102 56.287 0.046 0.000 0.935 179 K CB -0.184 32.359 32.500 0.072 0.000 0.715 179 K HN 0.323 nan 8.250 nan 0.000 0.439 180 I N 0.905 121.520 120.570 0.075 0.000 2.202 180 I HA -0.245 3.879 4.170 -0.076 0.000 0.242 180 I C 2.603 178.785 176.117 0.108 0.000 1.091 180 I CA 1.191 62.553 61.300 0.104 0.000 1.368 180 I CB -0.224 37.862 38.000 0.144 0.000 1.058 180 I HN 0.259 nan 8.210 nan 0.000 0.410 181 E N 1.169 121.429 120.200 0.099 0.000 2.085 181 E HA -0.254 4.050 4.350 -0.076 0.000 0.194 181 E C 2.209 178.844 176.600 0.058 0.000 0.994 181 E CA 1.966 58.417 56.400 0.085 0.000 0.801 181 E CB 0.042 29.784 29.700 0.071 0.000 0.743 181 E HN 0.529 nan 8.360 nan 0.000 0.453 182 S N -0.025 115.704 115.700 0.048 0.000 2.447 182 S HA -0.064 4.360 4.470 -0.076 0.000 0.233 182 S C 1.499 176.121 174.600 0.038 0.000 1.006 182 S CA 0.755 58.976 58.200 0.036 0.000 0.957 182 S CB -0.048 63.170 63.200 0.030 0.000 0.773 182 S HN 0.179 nan 8.310 nan 0.000 0.507 183 K N 0.268 120.699 120.400 0.051 0.000 2.372 183 K HA 0.351 4.626 4.320 -0.076 0.000 0.200 183 K C 0.194 176.822 176.600 0.047 0.000 1.022 183 K CA -0.261 56.058 56.287 0.053 0.000 1.125 183 K CB 0.121 32.664 32.500 0.073 0.000 0.855 183 K HN 0.409 nan 8.250 nan 0.000 0.524 184 M N 2.170 121.798 119.600 0.047 0.000 2.239 184 M HA 0.042 4.476 4.480 -0.076 0.000 0.348 184 M C -0.417 175.871 176.300 -0.020 0.000 1.239 184 M CA -0.385 54.941 55.300 0.043 0.000 1.114 184 M CB 0.489 33.129 32.600 0.067 0.000 1.641 184 M HN 0.004 nan 8.290 nan 0.000 0.453 185 L N 6.440 127.607 121.223 -0.092 0.000 2.417 185 L HA 0.134 4.429 4.340 -0.076 0.000 0.268 185 L C -0.723 176.016 176.870 -0.219 0.000 1.158 185 L CA 0.590 55.249 54.840 -0.302 0.000 0.819 185 L CB 0.076 41.780 42.059 -0.591 0.000 1.112 185 L HN 0.797 nan 8.230 nan 0.000 0.458 186 Y N 1.673 121.948 120.300 -0.040 0.000 4.177 186 Y HA -0.230 4.274 4.550 -0.077 0.000 0.227 186 Y C -0.042 175.838 175.900 -0.034 0.000 1.154 186 Y CA 0.237 58.312 58.100 -0.041 0.000 1.887 186 Y CB -2.411 36.018 38.460 -0.051 0.000 1.594 186 Y HN 0.448 nan 8.280 nan 0.000 0.668 187 L N 1.041 122.311 121.223 0.078 0.000 2.418 187 L HA 0.560 4.854 4.340 -0.076 0.000 0.274 187 L C 1.245 178.135 176.870 0.033 0.000 1.135 187 L CA 1.373 56.237 54.840 0.040 0.000 0.870 187 L CB 0.723 42.793 42.059 0.018 0.000 1.154 187 L HN 0.579 nan 8.230 nan 0.000 0.462 188 G N 2.587 111.399 108.800 0.020 0.000 2.175 188 G HA2 -0.173 3.742 3.960 -0.076 0.000 0.244 188 G HA3 -0.173 3.742 3.960 -0.076 0.000 0.244 188 G C 0.235 175.142 174.900 0.011 0.000 0.982 188 G CA 0.056 45.162 45.100 0.010 0.000 0.641 188 G HN 0.564 nan 8.290 nan 0.000 0.527 189 E N -0.030 120.183 120.200 0.023 0.000 2.264 189 E HA 0.538 4.843 4.350 -0.076 0.000 0.260 189 E C -0.129 176.457 176.600 -0.023 0.000 0.961 189 E CA -0.925 55.478 56.400 0.006 0.000 0.834 189 E CB 1.412 31.130 29.700 0.029 0.000 1.230 189 E HN 0.225 nan 8.360 nan 0.000 0.412 190 E N 0.851 121.022 120.200 -0.048 0.000 2.344 190 E HA 0.263 4.568 4.350 -0.076 0.000 0.270 190 E C -0.676 175.868 176.600 -0.093 0.000 1.021 190 E CA -0.215 56.148 56.400 -0.061 0.000 0.887 190 E CB 0.593 30.259 29.700 -0.057 0.000 0.997 190 E HN 0.335 nan 8.360 nan 0.000 0.429 191 V N 0.734 120.601 119.914 -0.077 0.000 3.182 191 V HA 0.743 4.818 4.120 -0.076 0.000 0.308 191 V C -1.292 174.771 176.094 -0.052 0.000 1.240 191 V CA -1.134 61.115 62.300 -0.085 0.000 1.063 191 V CB 1.909 33.701 31.823 -0.053 0.000 1.076 191 V HN 0.741 nan 8.190 nan 0.000 0.446 192 K N 1.168 121.551 120.400 -0.029 0.000 2.501 192 K HA 0.819 5.094 4.320 -0.076 0.000 0.252 192 K C -2.205 174.432 176.600 0.062 0.000 0.934 192 K CA -0.767 55.524 56.287 0.007 0.000 0.797 192 K CB 2.243 34.747 32.500 0.007 0.000 1.270 192 K HN 0.520 nan 8.250 nan 0.000 0.431 193 L N 3.250 124.532 121.223 0.098 0.000 2.341 193 L HA 0.529 4.824 4.340 -0.076 0.000 0.278 193 L C -1.163 175.913 176.870 0.343 0.000 1.005 193 L CA -0.477 54.501 54.840 0.230 0.000 0.818 193 L CB 1.523 43.678 42.059 0.160 0.000 1.259 193 L HN 0.649 nan 8.230 nan 0.000 0.418 194 L N 2.005 123.426 121.223 0.330 0.000 2.350 194 L HA 0.987 5.281 4.340 -0.076 0.000 0.260 194 L C 0.020 176.855 176.870 -0.058 0.000 1.015 194 L CA -0.582 54.359 54.840 0.167 0.000 0.821 194 L CB 2.209 44.316 42.059 0.079 0.000 1.370 194 L HN 0.596 nan 8.230 nan 0.000 0.416 195 G N 0.469 109.115 108.800 -0.257 0.000 3.152 195 G HA2 0.066 3.980 3.960 -0.076 0.000 0.666 195 G HA3 0.066 3.980 3.960 -0.076 0.000 0.666 195 G C -0.303 174.156 174.900 -0.735 0.000 1.205 195 G CA -0.549 44.290 45.100 -0.435 0.000 1.178 195 G HN 0.741 nan 8.290 nan 0.000 0.510 196 E N -0.917 119.061 120.200 -0.370 0.000 2.252 196 E HA 0.021 4.326 4.350 -0.076 0.000 0.218 196 E C 0.904 177.387 176.600 -0.195 0.000 1.253 196 E CA 1.854 58.096 56.400 -0.264 0.000 0.705 196 E CB -1.073 28.477 29.700 -0.250 0.000 1.172 196 E HN 2.482 nan 8.360 nan 0.000 0.369 197 G N 0.481 109.240 108.800 -0.068 0.000 2.334 197 G HA2 0.141 4.055 3.960 -0.076 0.000 0.566 197 G HA3 0.141 4.055 3.960 -0.076 0.000 0.566 197 G C -1.395 173.660 174.900 0.260 0.000 1.413 197 G CA -0.546 44.658 45.100 0.174 0.000 0.993 197 G HN 0.245 nan 8.290 nan 0.000 0.642 198 K N -0.208 120.337 120.400 0.242 0.000 2.652 198 K HA 0.711 4.986 4.320 -0.076 0.000 0.249 198 K C -1.446 175.230 176.600 0.126 0.000 0.986 198 K CA -0.936 55.466 56.287 0.193 0.000 0.867 198 K CB 1.903 34.463 32.500 0.101 0.000 1.201 198 K HN 0.409 nan 8.250 nan 0.000 0.450 199 I N 2.174 122.807 120.570 0.105 0.000 2.465 199 I HA 0.346 4.470 4.170 -0.076 0.000 0.291 199 I C -0.294 175.821 176.117 -0.003 0.000 1.014 199 I CA -0.191 61.117 61.300 0.013 0.000 1.093 199 I CB 2.364 40.324 38.000 -0.068 0.000 1.267 199 I HN 0.803 nan 8.210 nan 0.000 0.431 200 T N 1.584 116.129 114.554 -0.015 0.000 2.887 200 T HA 1.001 5.305 4.350 -0.076 0.000 0.288 200 T C -0.151 174.526 174.700 -0.038 0.000 1.021 200 T CA -0.470 61.616 62.100 -0.022 0.000 1.000 200 T CB 2.054 70.915 68.868 -0.012 0.000 1.034 200 T HN 1.094 nan 8.240 nan 0.000 0.467 201 G N 0.885 109.659 108.800 -0.044 0.000 2.344 201 G HA2 0.351 4.265 3.960 -0.076 0.000 0.282 201 G HA3 0.351 4.265 3.960 -0.076 0.000 0.282 201 G C -1.871 172.998 174.900 -0.051 0.000 1.281 201 G CA -1.004 44.068 45.100 -0.047 0.000 0.877 201 G HN 0.822 nan 8.290 nan 0.000 0.494 202 K N 0.149 120.519 120.400 -0.050 0.000 2.213 202 K HA 0.587 4.861 4.320 -0.076 0.000 0.270 202 K C -0.558 176.009 176.600 -0.055 0.000 1.002 202 K CA -0.768 55.492 56.287 -0.045 0.000 0.868 202 K CB 1.412 33.891 32.500 -0.034 0.000 1.093 202 K HN 0.438 nan 8.250 nan 0.000 0.454 203 L N 6.451 127.644 121.223 -0.050 0.000 2.433 203 L HA 0.024 4.319 4.340 -0.076 0.000 0.275 203 L C 0.500 177.342 176.870 -0.047 0.000 1.128 203 L CA 0.475 55.278 54.840 -0.062 0.000 0.875 203 L CB 1.029 43.066 42.059 -0.037 0.000 1.171 203 L HN 0.597 nan 8.230 nan 0.000 0.463 204 V N 2.411 122.289 119.914 -0.061 0.000 3.661 204 V HA 0.812 4.886 4.120 -0.076 0.000 0.271 204 V C 0.798 176.871 176.094 -0.035 0.000 1.315 204 V CA 0.628 62.903 62.300 -0.041 0.000 1.072 204 V CB -0.542 31.257 31.823 -0.041 0.000 0.830 204 V HN 0.997 nan 8.190 nan 0.000 0.443 205 G N 0.080 108.849 108.800 -0.052 0.000 2.368 205 G HA2 0.394 4.309 3.960 -0.076 0.000 0.269 205 G HA3 0.394 4.309 3.960 -0.076 0.000 0.269 205 G C -2.222 172.648 174.900 -0.050 0.000 1.291 205 G CA -0.104 44.977 45.100 -0.032 0.000 0.903 205 G HN 0.449 nan 8.290 nan 0.000 0.483 206 L N 0.733 121.957 121.223 0.001 0.000 2.370 206 L HA 0.831 5.125 4.340 -0.076 0.000 0.266 206 L C 0.740 177.652 176.870 0.070 0.000 1.002 206 L CA 0.093 54.955 54.840 0.037 0.000 0.818 206 L CB 2.089 44.227 42.059 0.131 0.000 1.325 206 L HN 1.260 nan 8.230 nan 0.000 0.418 207 S N 1.523 117.274 115.700 0.084 0.000 2.713 207 S HA 0.409 4.834 4.470 -0.076 0.000 0.277 207 S C 0.569 175.281 174.600 0.186 0.000 1.168 207 S CA -0.287 57.971 58.200 0.095 0.000 0.994 207 S CB 0.919 64.150 63.200 0.052 0.000 1.054 207 S HN 0.646 nan 8.310 nan 0.000 0.555 208 E N 0.327 120.625 120.200 0.164 0.000 2.347 208 E HA 0.016 4.320 4.350 -0.076 0.000 0.196 208 E C 1.138 177.899 176.600 0.268 0.000 1.008 208 E CA 0.883 57.423 56.400 0.234 0.000 0.852 208 E CB -0.248 29.544 29.700 0.153 0.000 0.783 208 E HN 0.686 nan 8.360 nan 0.000 0.505 209 K N -0.602 119.880 120.400 0.136 0.000 2.404 209 K HA 0.264 4.538 4.320 -0.076 0.000 0.194 209 K C 0.779 177.316 176.600 -0.105 0.000 1.023 209 K CA 0.445 56.742 56.287 0.015 0.000 1.094 209 K CB 0.679 33.193 32.500 0.023 0.000 0.841 209 K HN 0.154 nan 8.250 nan 0.000 0.523 210 G N 1.329 110.159 108.800 0.050 0.000 2.137 210 G HA2 -0.227 3.687 3.960 -0.076 0.000 0.237 210 G HA3 -0.227 3.687 3.960 -0.076 0.000 0.237 210 G C 0.234 175.310 174.900 0.294 0.000 1.002 210 G CA -0.239 44.932 45.100 0.120 0.000 0.702 210 G HN 0.481 nan 8.290 nan 0.000 0.515 211 G N -0.372 108.539 108.800 0.186 0.000 2.377 211 G HA2 0.772 4.686 3.960 -0.076 0.000 0.299 211 G HA3 0.772 4.686 3.960 -0.076 0.000 0.299 211 G C 0.342 175.155 174.900 -0.145 0.000 1.150 211 G CA 0.484 45.657 45.100 0.122 0.000 0.847 211 G HN 1.527 nan 8.290 nan 0.000 0.501 212 A N 1.814 124.254 122.820 -0.634 0.000 2.409 212 A HA 0.571 4.846 4.320 -0.076 0.000 0.262 212 A C 0.130 177.429 177.584 -0.475 0.000 1.113 212 A CA -0.289 51.229 52.037 -0.865 0.000 0.790 212 A CB 0.200 18.190 19.000 -1.684 0.000 1.046 212 A HN 0.648 nan 8.150 nan 0.000 0.496 213 L N 4.215 125.254 121.223 -0.306 0.000 2.262 213 L HA 0.362 4.657 4.340 -0.076 0.000 0.288 213 L C -0.705 176.058 176.870 -0.178 0.000 1.035 213 L CA -0.448 54.275 54.840 -0.196 0.000 0.820 213 L CB 0.891 42.880 42.059 -0.117 0.000 1.204 213 L HN 0.485 nan 8.230 nan 0.000 0.424 214 I N 4.870 125.338 120.570 -0.171 0.000 2.355 214 I HA 0.200 4.325 4.170 -0.076 0.000 0.288 214 I C -0.126 175.934 176.117 -0.095 0.000 0.999 214 I CA -0.763 60.454 61.300 -0.138 0.000 1.163 214 I CB 1.679 39.586 38.000 -0.155 0.000 1.316 214 I HN 0.398 nan 8.210 nan 0.000 0.454 215 L N 8.554 129.733 121.223 -0.074 0.000 2.342 215 L HA 0.308 4.602 4.340 -0.076 0.000 0.285 215 L C 0.781 177.622 176.870 -0.048 0.000 1.095 215 L CA 0.512 55.319 54.840 -0.054 0.000 0.843 215 L CB 0.159 42.192 42.059 -0.043 0.000 1.201 215 L HN 0.856 nan 8.230 nan 0.000 0.445 216 T N 0.470 114.997 114.554 -0.045 0.000 2.864 216 T HA 0.428 4.733 4.350 -0.076 0.000 0.276 216 T C 0.856 175.539 174.700 -0.028 0.000 1.006 216 T CA -0.267 61.811 62.100 -0.038 0.000 0.970 216 T CB 0.673 69.517 68.868 -0.039 0.000 1.420 216 T HN 0.478 nan 8.240 nan 0.000 0.601 217 E N 0.760 120.946 120.200 -0.023 0.000 2.152 217 E HA 0.015 4.320 4.350 -0.076 0.000 0.192 217 E C 1.001 177.591 176.600 -0.017 0.000 0.983 217 E CA 0.987 57.376 56.400 -0.018 0.000 0.818 217 E CB -0.083 29.608 29.700 -0.015 0.000 0.758 217 E HN 0.870 nan 8.360 nan 0.000 0.467 218 E N 0.059 120.248 120.200 -0.019 0.000 2.698 218 E HA 0.447 4.751 4.350 -0.076 0.000 0.242 218 E C 0.454 177.041 176.600 -0.021 0.000 1.243 218 E CA -0.165 56.224 56.400 -0.017 0.000 1.483 218 E CB 0.085 29.777 29.700 -0.015 0.000 1.495 218 E HN 0.112 nan 8.360 nan 0.000 0.440 219 G N 1.412 110.198 108.800 -0.023 0.000 2.615 219 G HA2 -0.228 3.686 3.960 -0.076 0.000 0.218 219 G HA3 -0.228 3.686 3.960 -0.076 0.000 0.218 219 G C -0.558 174.321 174.900 -0.035 0.000 1.339 219 G CA -0.541 44.543 45.100 -0.026 0.000 0.884 219 G HN 0.347 nan 8.290 nan 0.000 0.559 220 I N 1.241 121.788 120.570 -0.039 0.000 2.321 220 I HA 0.339 4.464 4.170 -0.076 0.000 0.291 220 I C 0.540 176.619 176.117 -0.062 0.000 0.998 220 I CA -0.546 60.723 61.300 -0.052 0.000 1.227 220 I CB 1.504 39.474 38.000 -0.049 0.000 1.368 220 I HN 0.327 nan 8.210 nan 0.000 0.466 221 K N 5.674 126.025 120.400 -0.082 0.000 2.143 221 K HA 0.375 4.650 4.320 -0.076 0.000 0.272 221 K C -0.441 176.079 176.600 -0.133 0.000 1.001 221 K CA -0.624 55.605 56.287 -0.097 0.000 0.915 221 K CB 1.735 34.173 32.500 -0.105 0.000 1.047 221 K HN 0.507 nan 8.250 nan 0.000 0.458 222 E N 3.908 124.035 120.200 -0.122 0.000 2.129 222 E HA 0.186 4.490 4.350 -0.076 0.000 0.268 222 E C -0.862 175.640 176.600 -0.162 0.000 0.900 222 E CA -0.690 55.626 56.400 -0.141 0.000 0.755 222 E CB 0.759 30.410 29.700 -0.081 0.000 1.117 222 E HN 0.349 nan 8.360 nan 0.000 0.410 223 I N 6.692 127.110 120.570 -0.254 0.000 2.312 223 I HA 0.128 4.253 4.170 -0.076 0.000 0.290 223 I C 0.705 176.815 176.117 -0.011 0.000 1.008 223 I CA -0.198 60.949 61.300 -0.254 0.000 1.226 223 I CB 1.131 38.822 38.000 -0.516 0.000 1.371 223 I HN 0.796 nan 8.210 nan 0.000 0.468 224 L N 3.551 124.819 121.223 0.075 0.000 2.664 224 L HA 0.181 4.475 4.340 -0.076 0.000 0.233 224 L C 0.909 177.907 176.870 0.214 0.000 1.113 224 L CA 0.255 55.196 54.840 0.167 0.000 0.896 224 L CB 0.180 42.291 42.059 0.086 0.000 1.163 224 L HN 0.445 nan 8.230 nan 0.000 0.497 225 S N 0.541 116.399 115.700 0.263 0.000 2.528 225 S HA 0.226 4.651 4.470 -0.076 0.000 0.277 225 S C 1.195 175.987 174.600 0.320 0.000 1.297 225 S CA -0.114 58.277 58.200 0.318 0.000 1.052 225 S CB 1.503 65.007 63.200 0.508 0.000 0.917 225 S HN 0.353 nan 8.310 nan 0.000 0.492 226 G N 1.781 110.644 108.800 0.105 0.000 2.985 226 G HA2 0.025 3.939 3.960 -0.076 0.000 0.209 226 G HA3 0.025 3.939 3.960 -0.076 0.000 0.209 226 G C 0.760 175.636 174.900 -0.039 0.000 1.165 226 G CA -0.071 44.983 45.100 -0.076 0.000 0.776 226 G HN 0.600 nan 8.290 nan 0.000 0.541 227 E N -0.259 119.976 120.200 0.059 0.000 2.435 227 E HA 0.171 4.476 4.350 -0.076 0.000 0.195 227 E C 0.017 176.592 176.600 -0.041 0.000 1.029 227 E CA -0.329 56.051 56.400 -0.033 0.000 0.865 227 E CB -0.002 29.641 29.700 -0.095 0.000 0.833 227 E HN 0.411 nan 8.360 nan 0.000 0.510 228 F N 0.519 120.504 119.950 0.058 0.000 2.471 228 F HA 0.179 4.714 4.527 0.012 0.000 0.353 228 F C 0.932 176.811 175.800 0.131 0.000 1.113 228 F CA -0.044 58.039 58.000 0.139 0.000 1.262 228 F CB 1.018 40.192 39.000 0.290 0.000 1.146 228 F HN -0.279 nan 8.300 nan 0.000 0.578 229 S N 3.909 119.782 115.700 0.289 0.000 2.501 229 S HA 0.607 5.031 4.470 -0.076 0.000 0.301 229 S C -1.082 173.679 174.600 0.268 0.000 1.096 229 S CA -0.770 57.563 58.200 0.222 0.000 1.063 229 S CB 0.818 64.094 63.200 0.127 0.000 1.042 229 S HN 0.617 nan 8.310 nan 0.000 0.494 230 L N 5.685 127.062 121.223 0.257 0.000 2.280 230 L HA 0.658 4.953 4.340 -0.076 0.000 0.287 230 L C -0.518 176.447 176.870 0.157 0.000 1.023 230 L CA -0.503 54.477 54.840 0.232 0.000 0.819 230 L CB 0.532 42.774 42.059 0.305 0.000 1.212 230 L HN 0.629 nan 8.230 nan 0.000 0.420 231 R N 4.233 124.786 120.500 0.088 0.000 2.740 231 R HA 0.431 4.726 4.340 -0.076 0.000 0.282 231 R C -0.801 175.423 176.300 -0.127 0.000 0.969 231 R CA -0.945 55.161 56.100 0.011 0.000 0.918 231 R CB 2.155 32.467 30.300 0.019 0.000 1.175 231 R HN 0.645 nan 8.270 nan 0.000 0.464 232 R N 0.909 121.206 120.500 -0.339 0.000 2.389 232 R HA 0.144 4.439 4.340 -0.076 0.000 0.295 232 R C -0.135 176.009 176.300 -0.261 0.000 1.075 232 R CA 0.284 56.066 56.100 -0.531 0.000 1.005 232 R CB 0.804 30.505 30.300 -0.999 0.000 0.987 232 R HN 0.587 nan 8.270 nan 0.000 0.452 233 S N 0.000 115.582 115.700 -0.196 0.000 2.498 233 S HA 0.000 4.424 4.470 -0.076 0.000 0.327 233 S CA 0.000 58.132 58.200 -0.114 0.000 1.107 233 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517