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 1a21_1_A DATA FIRST_RESID 4 DATA SEQUENCE TGRAYNLTWK STNFKTILEW EPKSIDHVYT VQISTRLENW KSKcFLTAET DATA SEQUENCE EcDLTDEVVK DVGQTYMARV LSYPARXXNT TGFPEEPPFR NSPEFTPYLD DATA SEQUENCE TNLGQPTIQS FEQVGTKLNV TVQDARTLVX XXXTFLSLRA VFGKDLNYTL DATA SEQUENCE YYWRXXXXXK KTATTNTNEF LIDVDKGENY cFSVQAVIPS RKRKQRSPES DATA SEQUENCE LTEcT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.708 174.700 0.013 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 5 G N 0.828 109.595 108.800 -0.055 0.000 2.255 5 G HA2 -0.099 3.889 3.960 0.046 0.000 0.196 5 G HA3 -0.099 3.889 3.960 0.046 0.000 0.196 5 G C 0.275 175.110 174.900 -0.109 0.000 0.998 5 G CA 0.379 45.336 45.100 -0.239 0.000 0.656 5 G HN 0.710 nan 8.290 nan 0.000 0.490 6 R N 1.146 121.633 120.500 -0.022 0.000 2.638 6 R HA 0.395 4.763 4.340 0.046 0.000 0.268 6 R C 0.902 177.256 176.300 0.090 0.000 1.006 6 R CA 0.739 56.847 56.100 0.014 0.000 1.088 6 R CB 0.426 30.715 30.300 -0.019 0.000 0.950 6 R HN 0.628 nan 8.270 nan 0.000 0.419 7 A N 3.080 125.918 122.820 0.031 0.000 2.304 7 A HA 0.473 4.821 4.320 0.046 0.000 0.271 7 A C -0.688 176.906 177.584 0.018 0.000 1.091 7 A CA -0.326 51.682 52.037 -0.048 0.000 0.812 7 A CB 0.413 19.229 19.000 -0.307 0.000 1.056 7 A HN 0.725 nan 8.150 nan 0.000 0.489 8 Y N -2.354 117.948 120.300 0.004 0.000 2.644 8 Y HA 0.632 5.212 4.550 0.049 0.000 0.338 8 Y C -0.114 175.803 175.900 0.028 0.000 1.119 8 Y CA -1.685 56.416 58.100 0.001 0.000 1.060 8 Y CB 0.779 39.237 38.460 -0.003 0.000 1.294 8 Y HN 0.666 nan 8.280 nan 0.000 0.472 9 N N -0.154 118.619 118.700 0.122 0.000 2.780 9 N HA -0.167 4.601 4.740 0.046 0.000 0.248 9 N C -1.538 173.974 175.510 0.004 0.000 1.102 9 N CA 0.644 53.730 53.050 0.061 0.000 0.697 9 N CB -1.109 37.394 38.487 0.027 0.000 1.028 9 N HN 0.749 nan 8.380 nan 0.000 0.554 10 L N 0.802 122.024 121.223 -0.003 0.000 2.456 10 L HA 0.206 4.574 4.340 0.046 0.000 0.277 10 L C 0.885 177.711 176.870 -0.072 0.000 1.124 10 L CA 0.428 55.232 54.840 -0.060 0.000 0.880 10 L CB 0.108 42.096 42.059 -0.117 0.000 1.192 10 L HN 0.325 nan 8.230 nan 0.000 0.463 11 T N -0.990 113.497 114.554 -0.112 0.000 2.909 11 T HA 0.459 4.836 4.350 0.046 0.000 0.299 11 T C -0.991 173.628 174.700 -0.135 0.000 1.073 11 T CA -0.842 61.227 62.100 -0.052 0.000 0.999 11 T CB 1.119 70.000 68.868 0.022 0.000 1.098 11 T HN 0.299 nan 8.240 nan 0.000 0.477 12 W N 1.750 123.019 121.300 -0.052 0.000 2.365 12 W HA 0.614 5.290 4.660 0.027 0.000 0.316 12 W C 0.287 176.743 176.519 -0.105 0.000 1.164 12 W CA -0.750 56.490 57.345 -0.174 0.000 1.204 12 W CB 1.191 30.406 29.460 -0.408 0.000 1.213 12 W HN 0.269 nan 8.180 nan 0.000 0.539 13 K N 2.843 123.318 120.400 0.125 0.000 2.483 13 K HA 0.502 4.850 4.320 0.046 0.000 0.256 13 K C -0.973 175.686 176.600 0.099 0.000 0.961 13 K CA -0.675 55.666 56.287 0.090 0.000 0.873 13 K CB 1.811 34.332 32.500 0.036 0.000 1.107 13 K HN 0.337 nan 8.250 nan 0.000 0.432 14 S N 1.313 117.089 115.700 0.126 0.000 2.548 14 S HA 0.675 5.173 4.470 0.046 0.000 0.276 14 S C -1.388 173.269 174.600 0.094 0.000 1.129 14 S CA -0.347 57.939 58.200 0.142 0.000 0.931 14 S CB 1.141 64.512 63.200 0.285 0.000 1.068 14 S HN 0.438 nan 8.310 nan 0.000 0.480 15 T N 4.245 118.836 114.554 0.061 0.000 3.237 15 T HA 0.391 4.769 4.350 0.046 0.000 0.319 15 T C -0.529 174.179 174.700 0.012 0.000 1.037 15 T CA -0.653 61.460 62.100 0.023 0.000 1.048 15 T CB 1.050 69.942 68.868 0.040 0.000 1.081 15 T HN 0.713 nan 8.240 nan 0.000 0.455 16 N N 1.603 120.265 118.700 -0.063 0.000 2.714 16 N HA -0.196 4.572 4.740 0.046 0.000 0.250 16 N C 0.148 175.689 175.510 0.052 0.000 1.117 16 N CA 1.072 54.103 53.050 -0.032 0.000 0.719 16 N CB -1.348 37.202 38.487 0.105 0.000 1.081 16 N HN 0.797 nan 8.380 nan 0.000 0.557 17 F N -4.151 115.889 119.950 0.149 0.000 2.517 17 F HA -0.286 4.340 4.527 0.164 0.000 0.434 17 F C 0.931 176.803 175.800 0.119 0.000 0.564 17 F CA 1.052 59.130 58.000 0.130 0.000 1.414 17 F CB -1.370 37.679 39.000 0.081 0.000 2.009 17 F HN 0.089 nan 8.300 nan 0.000 0.274 18 K N 2.385 122.911 120.400 0.210 0.000 2.315 18 K HA 0.464 4.812 4.320 0.046 0.000 0.291 18 K C -0.357 176.329 176.600 0.143 0.000 1.074 18 K CA 0.533 56.916 56.287 0.159 0.000 0.936 18 K CB 0.449 33.021 32.500 0.120 0.000 1.049 18 K HN 0.151 nan 8.250 nan 0.000 0.471 19 T N 5.414 120.056 114.554 0.146 0.000 2.807 19 T HA 0.568 4.946 4.350 0.046 0.000 0.279 19 T C -0.326 174.441 174.700 0.112 0.000 0.993 19 T CA -0.607 61.573 62.100 0.133 0.000 0.970 19 T CB 0.605 69.564 68.868 0.152 0.000 0.950 19 T HN 0.455 nan 8.240 nan 0.000 0.441 20 I N 2.802 123.425 120.570 0.088 0.000 2.619 20 I HA 0.441 4.638 4.170 0.046 0.000 0.292 20 I C -1.189 174.898 176.117 -0.050 0.000 1.100 20 I CA -1.087 60.231 61.300 0.030 0.000 1.043 20 I CB 2.391 40.395 38.000 0.007 0.000 1.239 20 I HN 0.389 nan 8.210 nan 0.000 0.420 21 L N 6.243 127.378 121.223 -0.146 0.000 2.307 21 L HA 0.541 4.908 4.340 0.046 0.000 0.282 21 L C -0.665 176.172 176.870 -0.055 0.000 1.051 21 L CA 0.368 55.017 54.840 -0.319 0.000 0.804 21 L CB 1.031 42.786 42.059 -0.507 0.000 1.197 21 L HN 0.545 nan 8.230 nan 0.000 0.431 22 E N 3.686 123.844 120.200 -0.070 0.000 2.343 22 E HA 0.590 4.968 4.350 0.046 0.000 0.270 22 E C -1.746 174.875 176.600 0.035 0.000 0.895 22 E CA -0.563 55.764 56.400 -0.123 0.000 0.767 22 E CB 2.066 31.654 29.700 -0.187 0.000 1.248 22 E HN 0.672 nan 8.360 nan 0.000 0.440 23 W N 0.263 121.379 121.300 -0.306 0.000 2.871 23 W HA 0.615 5.298 4.660 0.037 0.000 0.416 23 W C -1.365 174.901 176.519 -0.421 0.000 1.108 23 W CA -0.694 56.431 57.345 -0.366 0.000 1.179 23 W CB 0.782 29.988 29.460 -0.424 0.000 1.479 23 W HN 0.302 nan 8.180 nan 0.000 0.598 24 E N 1.111 121.123 120.200 -0.314 0.000 2.393 24 E HA 0.524 4.902 4.350 0.046 0.000 0.273 24 E C -2.647 173.582 176.600 -0.617 0.000 0.918 24 E CA -2.119 53.940 56.400 -0.568 0.000 0.773 24 E CB 3.521 32.789 29.700 -0.721 0.000 1.275 24 E HN 0.146 nan 8.360 nan 0.000 0.451 25 P HA 0.278 nan 4.420 nan 0.000 0.287 25 P C -1.251 176.032 177.300 -0.028 0.000 1.290 25 P CA -0.849 62.172 63.100 -0.133 0.000 0.889 25 P CB 1.163 32.910 31.700 0.077 0.000 1.190 26 K N 0.646 121.020 120.400 -0.042 0.000 2.416 26 K HA 0.368 4.716 4.320 0.046 0.000 0.283 26 K C -0.019 176.636 176.600 0.092 0.000 1.037 26 K CA 0.437 56.724 56.287 0.000 0.000 0.995 26 K CB -0.258 32.220 32.500 -0.036 0.000 0.938 26 K HN 0.374 nan 8.250 nan 0.000 0.475 27 S N 3.530 119.331 115.700 0.167 0.000 2.570 27 S HA 0.460 4.958 4.470 0.046 0.000 0.286 27 S C 0.127 174.799 174.600 0.121 0.000 1.099 27 S CA -0.928 57.364 58.200 0.154 0.000 0.913 27 S CB 0.868 64.186 63.200 0.197 0.000 1.085 27 S HN 0.706 nan 8.310 nan 0.000 0.480 28 I N 1.578 122.208 120.570 0.100 0.000 4.035 28 I HA 0.272 4.469 4.170 0.046 0.000 0.321 28 I C 0.375 176.534 176.117 0.070 0.000 1.289 28 I CA 0.377 61.720 61.300 0.070 0.000 1.236 28 I CB 0.249 38.280 38.000 0.052 0.000 1.076 28 I HN 0.569 nan 8.210 nan 0.000 0.418 29 D N -0.195 120.279 120.400 0.124 0.000 2.305 29 D HA 0.096 4.764 4.640 0.046 0.000 0.206 29 D C -0.195 176.138 176.300 0.056 0.000 0.974 29 D CA 0.920 55.001 54.000 0.134 0.000 0.871 29 D CB 0.268 41.226 40.800 0.264 0.000 0.947 29 D HN 0.364 nan 8.370 nan 0.000 0.516 30 H N -1.846 117.176 119.070 -0.080 0.000 2.865 30 H HA 0.569 5.153 4.556 0.046 0.000 0.372 30 H C -0.612 174.510 175.328 -0.343 0.000 1.173 30 H CA -1.174 54.749 56.048 -0.209 0.000 1.147 30 H CB 1.806 31.387 29.762 -0.302 0.000 1.805 30 H HN -0.262 nan 8.280 nan 0.000 0.553 31 V N -0.863 118.904 119.914 -0.244 0.000 2.960 31 V HA 0.661 4.809 4.120 0.046 0.000 0.315 31 V C -1.291 174.612 176.094 -0.319 0.000 1.087 31 V CA -0.907 61.267 62.300 -0.210 0.000 0.982 31 V CB 1.723 33.550 31.823 0.007 0.000 1.039 31 V HN 0.631 nan 8.190 nan 0.000 0.437 32 Y N -0.294 120.154 120.300 0.247 0.000 2.462 32 Y HA 0.750 5.330 4.550 0.050 0.000 0.346 32 Y C 0.405 176.389 175.900 0.140 0.000 0.976 32 Y CA -0.671 57.538 58.100 0.183 0.000 1.044 32 Y CB 2.527 41.109 38.460 0.204 0.000 1.230 32 Y HN 0.711 nan 8.280 nan 0.000 0.455 33 T N 3.088 117.783 114.554 0.235 0.000 2.807 33 T HA 0.568 4.946 4.350 0.046 0.000 0.279 33 T C -0.832 173.805 174.700 -0.105 0.000 0.993 33 T CA -0.635 61.522 62.100 0.095 0.000 0.970 33 T CB 1.037 70.026 68.868 0.201 0.000 0.950 33 T HN 0.318 nan 8.240 nan 0.000 0.441 34 V N 4.607 124.415 119.914 -0.176 0.000 2.435 34 V HA 0.461 4.608 4.120 0.046 0.000 0.290 34 V C -0.145 175.824 176.094 -0.209 0.000 1.030 34 V CA -0.728 61.424 62.300 -0.245 0.000 0.881 34 V CB 1.553 33.251 31.823 -0.209 0.000 0.983 34 V HN 0.820 nan 8.190 nan 0.000 0.445 35 Q N 3.629 123.316 119.800 -0.188 0.000 2.387 35 Q HA 0.722 5.089 4.340 0.046 0.000 0.273 35 Q C -1.064 175.079 176.000 0.238 0.000 1.089 35 Q CA -0.753 55.038 55.803 -0.021 0.000 0.824 35 Q CB 3.452 32.142 28.738 -0.080 0.000 1.367 35 Q HN 0.702 nan 8.270 nan 0.000 0.443 36 I N 0.581 121.375 120.570 0.374 0.000 2.785 36 I HA 0.614 4.812 4.170 0.046 0.000 0.302 36 I C -1.247 175.057 176.117 0.311 0.000 1.069 36 I CA -0.359 61.196 61.300 0.425 0.000 1.045 36 I CB 2.020 40.209 38.000 0.315 0.000 1.236 36 I HN 0.877 nan 8.210 nan 0.000 0.429 37 S N 3.032 118.792 115.700 0.100 0.000 2.588 37 S HA 0.786 5.283 4.470 0.046 0.000 0.269 37 S C -0.694 173.797 174.600 -0.183 0.000 1.157 37 S CA -0.250 57.827 58.200 -0.205 0.000 0.824 37 S CB 1.782 64.480 63.200 -0.836 0.000 1.126 37 S HN 0.831 nan 8.310 nan 0.000 0.464 38 T N -1.179 113.229 114.554 -0.243 0.000 2.693 38 T HA 0.609 4.987 4.350 0.046 0.000 0.278 38 T C 0.510 175.062 174.700 -0.247 0.000 0.994 38 T CA -0.860 61.065 62.100 -0.291 0.000 1.033 38 T CB 1.480 70.117 68.868 -0.385 0.000 1.342 38 T HN 0.646 nan 8.240 nan 0.000 0.538 39 R N -0.765 119.609 120.500 -0.211 0.000 2.276 39 R HA 0.361 4.729 4.340 0.046 0.000 0.203 39 R C 1.584 177.803 176.300 -0.136 0.000 1.017 39 R CA 0.831 56.835 56.100 -0.159 0.000 1.010 39 R CB -0.744 29.480 30.300 -0.127 0.000 0.900 39 R HN 0.684 nan 8.270 nan 0.000 0.469 40 L N -0.938 120.199 121.223 -0.142 0.000 2.470 40 L HA 0.234 4.602 4.340 0.046 0.000 0.219 40 L C 0.054 176.867 176.870 -0.094 0.000 1.071 40 L CA 0.222 54.999 54.840 -0.106 0.000 0.850 40 L CB 0.284 42.284 42.059 -0.099 0.000 1.040 40 L HN -0.013 nan 8.230 nan 0.000 0.475 41 E N 0.435 120.566 120.200 -0.115 0.000 2.272 41 E HA 0.323 4.700 4.350 0.046 0.000 0.269 41 E C -1.081 175.436 176.600 -0.138 0.000 0.877 41 E CA -0.559 55.787 56.400 -0.089 0.000 0.755 41 E CB 1.870 31.544 29.700 -0.042 0.000 1.192 41 E HN -0.028 nan 8.360 nan 0.000 0.422 42 N N 0.863 119.499 118.700 -0.106 0.000 2.399 42 N HA 0.113 4.881 4.740 0.046 0.000 0.250 42 N C -0.155 175.316 175.510 -0.065 0.000 1.272 42 N CA -0.084 52.883 53.050 -0.140 0.000 0.928 42 N CB 0.313 38.773 38.487 -0.046 0.000 1.158 42 N HN 0.273 nan 8.380 nan 0.000 0.463 43 W N 0.804 122.096 121.300 -0.014 0.000 2.409 43 W HA -0.026 4.658 4.660 0.041 0.000 0.338 43 W C 1.215 177.727 176.519 -0.011 0.000 1.273 43 W CA 0.267 57.598 57.345 -0.023 0.000 1.299 43 W CB 0.234 29.656 29.460 -0.062 0.000 1.192 43 W HN 0.126 nan 8.180 nan 0.000 0.565 44 K N 2.532 123.093 120.400 0.269 0.000 2.535 44 K HA 0.310 4.658 4.320 0.046 0.000 0.250 44 K C -0.718 175.921 176.600 0.066 0.000 0.948 44 K CA -0.626 55.748 56.287 0.145 0.000 0.796 44 K CB 1.269 33.841 32.500 0.120 0.000 1.216 44 K HN 0.311 nan 8.250 nan 0.000 0.432 45 S N 3.330 119.003 115.700 -0.045 0.000 2.549 45 S HA 0.152 4.650 4.470 0.046 0.000 0.279 45 S C 0.512 174.903 174.600 -0.347 0.000 1.321 45 S CA -0.486 57.523 58.200 -0.319 0.000 1.054 45 S CB 1.078 63.876 63.200 -0.671 0.000 0.899 45 S HN 0.542 nan 8.310 nan 0.000 0.497 46 K N 0.727 120.927 120.400 -0.333 0.000 2.354 46 K HA 0.221 4.569 4.320 0.046 0.000 0.210 46 K C 0.228 176.722 176.600 -0.177 0.000 1.184 46 K CA 0.379 56.576 56.287 -0.150 0.000 0.880 46 K CB -0.175 32.309 32.500 -0.028 0.000 1.328 46 K HN 0.509 nan 8.250 nan 0.000 0.466 47 c N 2.788 121.275 118.600 -0.188 0.000 2.285 47 c HA 0.520 5.118 4.570 0.046 0.000 0.335 47 c C -0.402 173.588 174.090 -0.166 0.000 1.267 47 c CA -0.687 55.611 56.329 -0.052 0.000 1.762 47 c CB -1.335 41.208 42.510 0.055 0.000 2.365 47 c HN 0.172 nan 8.230 nan 0.000 0.527 48 F N 4.333 124.324 119.950 0.067 0.000 2.388 48 F HA 0.448 5.004 4.527 0.048 0.000 0.358 48 F C 0.680 176.510 175.800 0.050 0.000 1.122 48 F CA -0.703 57.324 58.000 0.044 0.000 1.056 48 F CB 0.705 39.712 39.000 0.013 0.000 1.155 48 F HN 0.466 nan 8.300 nan 0.000 0.461 49 L N 1.878 123.230 121.223 0.215 0.000 3.879 49 L HA -0.263 4.105 4.340 0.046 0.000 0.481 49 L C 0.284 177.253 176.870 0.165 0.000 1.232 49 L CA 0.306 55.242 54.840 0.159 0.000 0.736 49 L CB -1.865 40.235 42.059 0.069 0.000 1.511 49 L HN 0.739 nan 8.230 nan 0.000 0.830 50 T N -0.977 113.710 114.554 0.222 0.000 2.934 50 T HA 0.716 5.094 4.350 0.046 0.000 0.283 50 T C 0.993 175.851 174.700 0.264 0.000 1.005 50 T CA 0.163 62.395 62.100 0.221 0.000 1.041 50 T CB 1.811 70.822 68.868 0.239 0.000 1.042 50 T HN 0.382 nan 8.240 nan 0.000 0.505 51 A N 2.324 125.263 122.820 0.198 0.000 2.303 51 A HA 0.331 4.679 4.320 0.046 0.000 0.217 51 A C 0.905 178.601 177.584 0.187 0.000 1.205 51 A CA -0.078 52.077 52.037 0.197 0.000 0.875 51 A CB 0.016 19.079 19.000 0.105 0.000 0.910 51 A HN 0.729 nan 8.150 nan 0.000 0.501 52 E N 0.472 120.749 120.200 0.129 0.000 2.391 52 E HA 0.208 4.586 4.350 0.046 0.000 0.255 52 E C 0.232 176.690 176.600 -0.236 0.000 1.187 52 E CA 0.793 57.172 56.400 -0.035 0.000 0.941 52 E CB 0.385 30.058 29.700 -0.046 0.000 1.010 52 E HN 0.276 nan 8.360 nan 0.000 0.458 53 T N -2.205 111.979 114.554 -0.616 0.000 3.331 53 T HA 0.311 4.689 4.350 0.046 0.000 0.282 53 T C 0.029 173.669 174.700 -1.767 0.000 1.010 53 T CA -0.642 60.563 62.100 -1.493 0.000 0.928 53 T CB -0.257 67.948 68.868 -1.104 0.000 1.154 53 T HN 0.480 nan 8.240 nan 0.000 0.516 54 E N -0.588 118.909 120.200 -1.172 0.000 2.375 54 E HA 0.570 4.948 4.350 0.046 0.000 0.280 54 E C -1.931 174.604 176.600 -0.109 0.000 0.972 54 E CA -1.200 54.855 56.400 -0.575 0.000 0.782 54 E CB 1.482 30.982 29.700 -0.334 0.000 1.229 54 E HN 0.149 nan 8.360 nan 0.000 0.439 55 c N 2.412 121.076 118.600 0.107 0.000 2.551 55 c HA 0.449 5.047 4.570 0.046 0.000 0.332 55 c C -1.159 172.967 174.090 0.060 0.000 1.139 55 c CA -0.482 55.924 56.329 0.128 0.000 1.328 55 c CB 0.761 43.392 42.510 0.201 0.000 1.903 55 c HN 0.935 nan 8.230 nan 0.000 0.459 56 D N 3.645 124.077 120.400 0.053 0.000 2.339 56 D HA 0.324 4.992 4.640 0.046 0.000 0.256 56 D C 0.499 176.839 176.300 0.066 0.000 1.214 56 D CA 0.166 54.198 54.000 0.055 0.000 0.877 56 D CB 0.635 41.467 40.800 0.053 0.000 1.111 56 D HN 0.630 nan 8.370 nan 0.000 0.478 57 L N 3.253 124.526 121.223 0.082 0.000 2.857 57 L HA 0.107 4.475 4.340 0.046 0.000 0.249 57 L C 1.888 178.804 176.870 0.077 0.000 1.172 57 L CA -0.121 54.774 54.840 0.092 0.000 0.980 57 L CB 0.156 42.303 42.059 0.146 0.000 1.299 57 L HN 0.444 nan 8.230 nan 0.000 0.535 58 T N 0.355 114.959 114.554 0.083 0.000 2.653 58 T HA -0.243 4.135 4.350 0.046 0.000 0.268 58 T C 1.529 176.258 174.700 0.048 0.000 1.035 58 T CA 2.221 64.371 62.100 0.083 0.000 1.154 58 T CB -0.254 68.673 68.868 0.098 0.000 0.862 58 T HN 0.574 nan 8.240 nan 0.000 0.441 59 D N 0.961 121.388 120.400 0.045 0.000 2.218 59 D HA -0.107 4.561 4.640 0.046 0.000 0.204 59 D C 1.910 178.220 176.300 0.017 0.000 0.976 59 D CA 1.032 55.050 54.000 0.031 0.000 0.853 59 D CB -0.341 40.484 40.800 0.040 0.000 0.939 59 D HN 0.345 nan 8.370 nan 0.000 0.481 60 E N 0.589 120.795 120.200 0.010 0.000 2.060 60 E HA -0.087 4.291 4.350 0.046 0.000 0.189 60 E C 2.222 178.752 176.600 -0.116 0.000 0.974 60 E CA 1.477 57.878 56.400 0.002 0.000 0.808 60 E CB -0.271 29.452 29.700 0.039 0.000 0.768 60 E HN 0.222 nan 8.360 nan 0.000 0.453 61 V N -0.301 119.456 119.914 -0.262 0.000 2.759 61 V HA -0.121 4.027 4.120 0.046 0.000 0.256 61 V C 2.102 178.093 176.094 -0.173 0.000 1.080 61 V CA 1.527 63.514 62.300 -0.522 0.000 1.101 61 V CB -0.965 30.616 31.823 -0.404 0.000 0.698 61 V HN 0.236 nan 8.190 nan 0.000 0.477 62 V N -2.842 117.025 119.914 -0.078 0.000 3.461 62 V HA 0.150 4.298 4.120 0.046 0.000 0.267 62 V C 2.402 178.463 176.094 -0.055 0.000 1.186 62 V CA 1.256 63.506 62.300 -0.084 0.000 1.154 62 V CB -0.948 30.822 31.823 -0.088 0.000 0.802 62 V HN 0.410 nan 8.190 nan 0.000 0.474 63 K N 1.153 121.557 120.400 0.007 0.000 2.103 63 K HA -0.052 4.296 4.320 0.046 0.000 0.207 63 K C 0.663 177.276 176.600 0.021 0.000 1.048 63 K CA 1.670 57.974 56.287 0.027 0.000 0.930 63 K CB -0.155 32.394 32.500 0.081 0.000 0.716 63 K HN 0.714 nan 8.250 nan 0.000 0.444 64 D N -1.641 118.803 120.400 0.074 0.000 2.300 64 D HA -0.008 4.660 4.640 0.046 0.000 0.218 64 D C 0.260 176.632 176.300 0.120 0.000 1.326 64 D CA -0.188 53.838 54.000 0.043 0.000 0.942 64 D CB 0.820 41.636 40.800 0.026 0.000 1.495 64 D HN -0.145 nan 8.370 nan 0.000 0.545 65 V N 2.035 121.945 119.914 -0.007 0.000 3.383 65 V HA 0.240 4.388 4.120 0.046 0.000 0.272 65 V C 1.628 177.820 176.094 0.163 0.000 1.181 65 V CA 1.659 63.988 62.300 0.048 0.000 1.171 65 V CB -0.306 31.388 31.823 -0.216 0.000 0.800 65 V HN 0.464 nan 8.190 nan 0.000 0.515 66 G N -0.939 107.899 108.800 0.063 0.000 2.838 66 G HA2 0.103 4.091 3.960 0.046 0.000 0.210 66 G HA3 0.103 4.091 3.960 0.046 0.000 0.210 66 G C 0.758 175.717 174.900 0.097 0.000 1.153 66 G CA -0.196 44.932 45.100 0.046 0.000 0.778 66 G HN 0.524 nan 8.290 nan 0.000 0.539 67 Q N 0.587 120.420 119.800 0.056 0.000 2.260 67 Q HA 0.322 4.690 4.340 0.046 0.000 0.238 67 Q C -0.573 175.330 176.000 -0.161 0.000 0.948 67 Q CA 0.124 55.847 55.803 -0.133 0.000 0.895 67 Q CB 1.045 29.561 28.738 -0.369 0.000 1.218 67 Q HN -0.023 nan 8.270 nan 0.000 0.470 68 T N 2.394 116.808 114.554 -0.235 0.000 2.767 68 T HA 0.457 4.835 4.350 0.046 0.000 0.288 68 T C -0.686 173.864 174.700 -0.250 0.000 0.963 68 T CA -0.211 61.806 62.100 -0.140 0.000 1.019 68 T CB 0.010 68.826 68.868 -0.086 0.000 0.923 68 T HN 0.206 nan 8.240 nan 0.000 0.468 69 Y N 1.921 122.228 120.300 0.013 0.000 2.487 69 Y HA 0.702 5.291 4.550 0.065 0.000 0.337 69 Y C 0.219 176.222 175.900 0.172 0.000 1.076 69 Y CA -1.341 56.805 58.100 0.077 0.000 1.115 69 Y CB 1.702 40.237 38.460 0.124 0.000 1.235 69 Y HN 0.442 nan 8.280 nan 0.000 0.468 70 M N 1.817 121.648 119.600 0.385 0.000 2.446 70 M HA 0.822 5.330 4.480 0.046 0.000 0.294 70 M C -1.661 174.987 176.300 0.581 0.000 1.158 70 M CA -0.551 55.026 55.300 0.461 0.000 0.899 70 M CB 1.841 34.610 32.600 0.282 0.000 1.687 70 M HN 0.813 nan 8.290 nan 0.000 0.455 71 A N 3.525 126.690 122.820 0.575 0.000 2.387 71 A HA 1.018 5.366 4.320 0.046 0.000 0.303 71 A C -1.326 176.338 177.584 0.134 0.000 1.145 71 A CA -0.793 51.467 52.037 0.371 0.000 0.801 71 A CB 1.530 20.560 19.000 0.050 0.000 1.342 71 A HN 0.941 nan 8.150 nan 0.000 0.440 72 R N -0.580 119.810 120.500 -0.184 0.000 2.668 72 R HA 0.670 5.038 4.340 0.046 0.000 0.272 72 R C -2.208 173.818 176.300 -0.456 0.000 1.019 72 R CA -0.690 55.178 56.100 -0.388 0.000 0.894 72 R CB 1.439 31.298 30.300 -0.734 0.000 1.228 72 R HN 0.374 nan 8.270 nan 0.000 0.460 73 V N 4.046 123.690 119.914 -0.450 0.000 2.370 73 V HA 0.388 4.535 4.120 0.046 0.000 0.283 73 V C -0.092 175.826 176.094 -0.294 0.000 1.023 73 V CA -0.731 61.247 62.300 -0.537 0.000 0.857 73 V CB 1.278 32.508 31.823 -0.988 0.000 0.985 73 V HN 0.573 nan 8.190 nan 0.000 0.443 74 L N 3.841 124.929 121.223 -0.226 0.000 2.309 74 L HA 0.566 4.934 4.340 0.046 0.000 0.282 74 L C 0.262 177.016 176.870 -0.193 0.000 1.036 74 L CA -0.018 54.699 54.840 -0.204 0.000 0.806 74 L CB 1.890 43.819 42.059 -0.216 0.000 1.220 74 L HN 0.599 nan 8.230 nan 0.000 0.429 75 S N 1.685 117.215 115.700 -0.284 0.000 2.475 75 S HA 0.679 5.177 4.470 0.046 0.000 0.298 75 S C -1.222 173.109 174.600 -0.448 0.000 1.119 75 S CA -0.495 57.583 58.200 -0.203 0.000 1.085 75 S CB 1.028 64.234 63.200 0.010 0.000 1.028 75 S HN 0.259 nan 8.310 nan 0.000 0.489 76 Y N 1.042 121.329 120.300 -0.021 0.000 2.406 76 Y HA 0.407 4.984 4.550 0.045 0.000 0.340 76 Y C -2.635 173.153 175.900 -0.186 0.000 0.975 76 Y CA -2.428 55.637 58.100 -0.059 0.000 1.056 76 Y CB 1.195 39.626 38.460 -0.049 0.000 1.210 76 Y HN 0.434 nan 8.280 nan 0.000 0.448 77 P HA 0.051 nan 4.420 nan 0.000 0.265 77 P C -0.126 177.066 177.300 -0.180 0.000 1.193 77 P CA 0.472 63.353 63.100 -0.366 0.000 0.765 77 P CB 1.105 32.665 31.700 -0.234 0.000 0.823 78 A N 4.362 127.065 122.820 -0.196 0.000 2.044 78 A HA 0.116 4.464 4.320 0.046 0.000 0.213 78 A C 0.849 178.395 177.584 -0.064 0.000 1.169 78 A CA 1.055 53.038 52.037 -0.090 0.000 0.724 78 A CB -0.002 18.961 19.000 -0.060 0.000 0.840 78 A HN 0.491 nan 8.150 nan 0.000 0.463 83 T N -0.534 114.026 114.554 0.010 0.000 2.937 83 T HA 0.068 4.446 4.350 0.046 0.000 0.260 83 T C 0.779 175.503 174.700 0.039 0.000 1.051 83 T CA 2.014 64.125 62.100 0.019 0.000 1.141 83 T CB 0.222 69.101 68.868 0.017 0.000 0.879 83 T HN 0.565 nan 8.240 nan 0.000 0.459 84 T N -3.038 111.549 114.554 0.054 0.000 2.804 84 T HA 0.616 4.994 4.350 0.046 0.000 0.290 84 T C 0.897 175.623 174.700 0.044 0.000 1.099 84 T CA -0.179 61.980 62.100 0.098 0.000 1.011 84 T CB 1.368 70.348 68.868 0.186 0.000 1.291 84 T HN -0.107 nan 8.240 nan 0.000 0.523 85 G N -0.621 108.184 108.800 0.010 0.000 3.284 85 G HA2 0.390 4.378 3.960 0.046 0.000 0.236 85 G HA3 0.390 4.378 3.960 0.046 0.000 0.236 85 G C -0.426 174.133 174.900 -0.567 0.000 1.158 85 G CA -0.397 44.541 45.100 -0.271 0.000 0.774 85 G HN 0.532 nan 8.290 nan 0.000 0.545 86 F N 2.205 122.161 119.950 0.009 0.000 2.531 86 F HA 0.322 4.876 4.527 0.046 0.000 0.333 86 F C -1.982 173.827 175.800 0.014 0.000 1.292 86 F CA -2.550 55.457 58.000 0.012 0.000 1.184 86 F CB 1.396 40.402 39.000 0.010 0.000 1.426 86 F HN -0.097 nan 8.300 nan 0.000 0.559 87 P HA 0.087 nan 4.420 nan 0.000 0.268 87 P C -0.179 177.179 177.300 0.096 0.000 1.205 87 P CA 0.047 63.197 63.100 0.084 0.000 0.771 87 P CB 1.289 33.019 31.700 0.051 0.000 0.858 88 E N 1.144 121.393 120.200 0.082 0.000 2.369 88 E HA 0.123 4.501 4.350 0.046 0.000 0.255 88 E C 0.221 176.857 176.600 0.060 0.000 1.172 88 E CA -0.648 55.792 56.400 0.066 0.000 0.932 88 E CB 0.560 30.287 29.700 0.044 0.000 1.040 88 E HN 0.439 nan 8.360 nan 0.000 0.454 89 E N 2.523 122.752 120.200 0.048 0.000 2.360 89 E HA 0.112 4.490 4.350 0.046 0.000 0.269 89 E C -2.024 174.585 176.600 0.015 0.000 1.022 89 E CA -1.701 54.729 56.400 0.050 0.000 0.887 89 E CB 0.133 29.863 29.700 0.051 0.000 0.990 89 E HN 0.278 nan 8.360 nan 0.000 0.426 90 P HA 0.167 nan 4.420 nan 0.000 0.268 90 P C -2.553 174.692 177.300 -0.091 0.000 1.204 90 P CA -1.166 61.847 63.100 -0.145 0.000 0.768 90 P CB -0.235 31.258 31.700 -0.346 0.000 0.842 91 P HA 0.288 nan 4.420 nan 0.000 0.279 91 P C -0.742 176.512 177.300 -0.076 0.000 1.239 91 P CA -0.011 63.008 63.100 -0.135 0.000 0.789 91 P CB 0.239 31.875 31.700 -0.107 0.000 0.933 92 F N 0.090 119.948 119.950 -0.155 0.000 2.603 92 F HA 0.875 5.430 4.527 0.046 0.000 0.317 92 F C -0.667 175.039 175.800 -0.156 0.000 1.066 92 F CA -1.663 56.220 58.000 -0.196 0.000 0.941 92 F CB 1.822 40.671 39.000 -0.251 0.000 1.291 92 F HN 0.047 nan 8.300 nan 0.000 0.472 93 R N 2.173 122.761 120.500 0.147 0.000 2.502 93 R HA 0.450 4.818 4.340 0.046 0.000 0.298 93 R C -1.794 174.539 176.300 0.055 0.000 1.018 93 R CA -0.527 55.614 56.100 0.067 0.000 0.899 93 R CB 0.633 30.903 30.300 -0.050 0.000 1.181 93 R HN 0.755 nan 8.270 nan 0.000 0.444 94 N N 1.099 119.890 118.700 0.150 0.000 2.529 94 N HA 0.187 4.954 4.740 0.046 0.000 0.278 94 N C -0.455 175.119 175.510 0.106 0.000 1.146 94 N CA -0.038 53.094 53.050 0.136 0.000 0.980 94 N CB 1.497 40.128 38.487 0.240 0.000 1.124 94 N HN 0.741 nan 8.380 nan 0.000 0.458 95 S N 1.251 117.025 115.700 0.124 0.000 2.707 95 S HA 0.639 5.137 4.470 0.046 0.000 0.276 95 S C -2.424 172.340 174.600 0.273 0.000 1.179 95 S CA -1.016 57.261 58.200 0.127 0.000 0.992 95 S CB 1.048 64.267 63.200 0.031 0.000 1.030 95 S HN 0.241 nan 8.310 nan 0.000 0.554 96 P HA 0.290 nan 4.420 nan 0.000 0.275 96 P C -0.454 177.108 177.300 0.437 0.000 1.266 96 P CA -0.568 62.737 63.100 0.341 0.000 0.793 96 P CB 0.290 32.194 31.700 0.341 0.000 1.074 97 E N -0.202 120.166 120.200 0.279 0.000 2.374 97 E HA 0.339 4.717 4.350 0.046 0.000 0.260 97 E C -0.982 175.715 176.600 0.161 0.000 1.101 97 E CA 0.075 56.606 56.400 0.218 0.000 0.907 97 E CB 0.414 30.181 29.700 0.111 0.000 1.014 97 E HN 0.285 nan 8.360 nan 0.000 0.427 98 F N 0.591 120.435 119.950 -0.178 0.000 2.607 98 F HA 0.209 4.712 4.527 -0.040 0.000 0.322 98 F C -1.132 174.545 175.800 -0.205 0.000 1.176 98 F CA -0.422 57.312 58.000 -0.443 0.000 0.977 98 F CB 1.797 40.000 39.000 -1.329 0.000 1.242 98 F HN 0.139 nan 8.300 nan 0.000 0.465 99 T N 8.359 122.505 114.554 -0.681 0.000 2.947 99 T HA 0.242 4.619 4.350 0.046 0.000 0.337 99 T C -2.031 172.262 174.700 -0.679 0.000 1.139 99 T CA -1.285 60.557 62.100 -0.430 0.000 0.992 99 T CB 1.353 70.046 68.868 -0.291 0.000 1.043 99 T HN 0.324 nan 8.240 nan 0.000 0.498 100 P HA -0.255 nan 4.420 nan 0.000 0.218 100 P C 1.405 178.760 177.300 0.091 0.000 1.165 100 P CA 1.412 64.381 63.100 -0.218 0.000 0.922 100 P CB -0.134 31.695 31.700 0.215 0.000 0.794 101 Y N -1.169 119.229 120.300 0.162 0.000 2.403 101 Y HA -0.059 4.514 4.550 0.038 0.000 0.291 101 Y C 1.667 177.687 175.900 0.200 0.000 1.143 101 Y CA 1.063 59.343 58.100 0.300 0.000 1.257 101 Y CB -1.258 37.323 38.460 0.202 0.000 0.984 101 Y HN -0.076 nan 8.280 nan 0.000 0.550 102 L N -0.489 120.399 121.223 -0.558 0.000 2.467 102 L HA 0.091 4.459 4.340 0.046 0.000 0.213 102 L C 1.368 178.044 176.870 -0.324 0.000 1.053 102 L CA 0.408 54.941 54.840 -0.512 0.000 0.847 102 L CB -0.098 41.564 42.059 -0.662 0.000 1.075 102 L HN 0.024 nan 8.230 nan 0.000 0.479 103 D N -0.805 119.345 120.400 -0.417 0.000 2.305 103 D HA -0.028 4.640 4.640 0.046 0.000 0.206 103 D C 1.044 177.260 176.300 -0.140 0.000 0.974 103 D CA 0.514 54.317 54.000 -0.329 0.000 0.871 103 D CB 0.138 40.617 40.800 -0.536 0.000 0.947 103 D HN -0.002 nan 8.370 nan 0.000 0.516 104 T N 1.423 115.881 114.554 -0.161 0.000 2.930 104 T HA 0.036 4.413 4.350 0.046 0.000 0.306 104 T C 0.315 174.964 174.700 -0.085 0.000 1.045 104 T CA -0.404 61.659 62.100 -0.063 0.000 1.134 104 T CB 0.289 68.989 68.868 -0.280 0.000 0.961 104 T HN -0.101 nan 8.240 nan 0.000 0.545 105 N N 3.991 122.674 118.700 -0.029 0.000 2.530 105 N HA 0.224 4.992 4.740 0.046 0.000 0.273 105 N C -0.213 175.267 175.510 -0.051 0.000 1.173 105 N CA -0.233 52.799 53.050 -0.030 0.000 0.967 105 N CB 0.796 39.288 38.487 0.008 0.000 1.109 105 N HN 0.557 nan 8.380 nan 0.000 0.453 106 L N 0.993 122.186 121.223 -0.050 0.000 2.380 106 L HA 0.310 4.678 4.340 0.046 0.000 0.273 106 L C 1.439 178.314 176.870 0.008 0.000 1.138 106 L CA -0.497 54.321 54.840 -0.036 0.000 0.832 106 L CB 0.618 42.638 42.059 -0.065 0.000 1.124 106 L HN 0.456 nan 8.230 nan 0.000 0.454 107 G N 1.547 110.371 108.800 0.039 0.000 2.476 107 G HA2 0.219 4.207 3.960 0.046 0.000 0.286 107 G HA3 0.219 4.207 3.960 0.046 0.000 0.286 107 G C -0.627 174.321 174.900 0.081 0.000 1.177 107 G CA -0.474 44.661 45.100 0.058 0.000 0.870 107 G HN 0.642 nan 8.290 nan 0.000 0.528 108 Q N 0.733 120.577 119.800 0.074 0.000 2.247 108 Q HA 0.101 4.469 4.340 0.046 0.000 0.288 108 Q C -1.855 174.214 176.000 0.114 0.000 1.079 108 Q CA -0.857 54.998 55.803 0.086 0.000 0.932 108 Q CB 0.461 29.236 28.738 0.062 0.000 1.133 108 Q HN 0.222 nan 8.270 nan 0.000 0.377 109 P HA 0.174 nan 4.420 nan 0.000 0.275 109 P C -1.112 176.255 177.300 0.111 0.000 1.270 109 P CA -0.368 62.840 63.100 0.181 0.000 0.791 109 P CB 0.810 32.677 31.700 0.278 0.000 1.089 110 T N 0.522 115.125 114.554 0.081 0.000 3.011 110 T HA 0.411 4.789 4.350 0.046 0.000 0.303 110 T C -0.239 174.485 174.700 0.040 0.000 0.997 110 T CA -0.398 61.734 62.100 0.054 0.000 1.007 110 T CB 0.158 69.055 68.868 0.048 0.000 1.017 110 T HN 0.155 nan 8.240 nan 0.000 0.443 111 I N 3.820 124.416 120.570 0.043 0.000 2.406 111 I HA 0.120 4.318 4.170 0.046 0.000 0.293 111 I C 1.756 177.921 176.117 0.080 0.000 1.101 111 I CA 0.103 61.438 61.300 0.058 0.000 1.334 111 I CB 0.803 38.827 38.000 0.040 0.000 1.421 111 I HN 0.690 nan 8.210 nan 0.000 0.513 112 Q N 3.915 123.764 119.800 0.082 0.000 2.331 112 Q HA 0.010 4.378 4.340 0.046 0.000 0.203 112 Q C 0.377 176.462 176.000 0.142 0.000 0.944 112 Q CA 0.535 56.390 55.803 0.086 0.000 0.892 112 Q CB 0.569 29.335 28.738 0.046 0.000 0.983 112 Q HN 0.703 nan 8.270 nan 0.000 0.482 113 S N -1.271 114.552 115.700 0.205 0.000 2.578 113 S HA 0.561 5.059 4.470 0.046 0.000 0.272 113 S C -1.925 172.922 174.600 0.411 0.000 1.145 113 S CA -0.807 57.557 58.200 0.274 0.000 0.835 113 S CB 0.914 64.179 63.200 0.109 0.000 1.104 113 S HN 0.277 nan 8.310 nan 0.000 0.458 114 F N 0.481 120.454 119.950 0.038 0.000 2.719 114 F HA 0.877 5.432 4.527 0.047 0.000 0.309 114 F C -1.320 174.488 175.800 0.013 0.000 1.138 114 F CA -0.632 57.377 58.000 0.015 0.000 0.943 114 F CB 0.776 39.856 39.000 0.134 0.000 1.304 114 F HN 0.809 nan 8.300 nan 0.000 0.445 115 E N 0.496 120.657 120.200 -0.065 0.000 2.419 115 E HA 0.267 4.645 4.350 0.046 0.000 0.285 115 E C -2.306 174.251 176.600 -0.071 0.000 1.079 115 E CA -1.019 55.293 56.400 -0.146 0.000 0.864 115 E CB 1.780 31.379 29.700 -0.168 0.000 1.216 115 E HN 0.860 nan 8.360 nan 0.000 0.428 116 Q N 2.282 122.053 119.800 -0.049 0.000 2.394 116 Q HA 0.374 4.742 4.340 0.046 0.000 0.259 116 Q C -0.997 174.978 176.000 -0.041 0.000 1.021 116 Q CA -0.788 54.989 55.803 -0.043 0.000 0.805 116 Q CB 1.645 30.386 28.738 0.006 0.000 1.226 116 Q HN 0.528 nan 8.270 nan 0.000 0.476 117 V N 4.905 124.788 119.914 -0.051 0.000 2.008 117 V HA 0.277 4.425 4.120 0.046 0.000 0.262 117 V C 1.216 177.292 176.094 -0.030 0.000 1.580 117 V CA 0.555 62.831 62.300 -0.040 0.000 1.515 117 V CB -0.879 30.918 31.823 -0.044 0.000 1.474 117 V HN 1.103 nan 8.190 nan 0.000 0.504 118 G N 3.374 112.164 108.800 -0.016 0.000 4.766 118 G HA2 -0.396 3.591 3.960 0.046 0.000 0.314 118 G HA3 -0.396 3.591 3.960 0.046 0.000 0.314 118 G C 1.009 175.906 174.900 -0.004 0.000 1.427 118 G CA 0.844 45.942 45.100 -0.004 0.000 1.024 118 G HN 0.708 nan 8.290 nan 0.000 0.754 119 T N 1.300 115.843 114.554 -0.019 0.000 3.129 119 T HA 0.426 4.804 4.350 0.046 0.000 0.267 119 T C -0.025 174.636 174.700 -0.065 0.000 1.018 119 T CA 0.737 62.822 62.100 -0.027 0.000 0.903 119 T CB -0.189 68.672 68.868 -0.012 0.000 1.067 119 T HN 0.216 nan 8.240 nan 0.000 0.549 120 K N 2.314 122.670 120.400 -0.074 0.000 2.464 120 K HA 0.392 4.740 4.320 0.046 0.000 0.252 120 K C -1.010 175.510 176.600 -0.132 0.000 1.000 120 K CA -0.695 55.532 56.287 -0.100 0.000 0.951 120 K CB 1.401 33.857 32.500 -0.073 0.000 1.183 120 K HN 0.206 nan 8.250 nan 0.000 0.445 121 L N 3.278 124.377 121.223 -0.207 0.000 2.290 121 L HA 0.359 4.727 4.340 0.046 0.000 0.284 121 L C -0.165 176.564 176.870 -0.236 0.000 1.078 121 L CA 0.222 54.908 54.840 -0.256 0.000 0.815 121 L CB 0.497 42.298 42.059 -0.429 0.000 1.162 121 L HN 0.518 nan 8.230 nan 0.000 0.435 122 N N 4.653 123.244 118.700 -0.181 0.000 2.346 122 N HA 0.525 5.293 4.740 0.046 0.000 0.289 122 N C -1.910 173.537 175.510 -0.105 0.000 1.027 122 N CA -0.356 52.618 53.050 -0.126 0.000 0.864 122 N CB 1.998 40.439 38.487 -0.076 0.000 1.370 122 N HN 0.399 nan 8.380 nan 0.000 0.481 123 V N 1.817 121.681 119.914 -0.083 0.000 2.735 123 V HA 0.541 4.689 4.120 0.046 0.000 0.310 123 V C -0.133 176.003 176.094 0.070 0.000 1.061 123 V CA -0.606 61.677 62.300 -0.028 0.000 0.913 123 V CB 1.837 33.533 31.823 -0.212 0.000 1.005 123 V HN 0.637 nan 8.190 nan 0.000 0.428 124 T N 2.978 117.578 114.554 0.076 0.000 2.841 124 T HA 0.516 4.894 4.350 0.046 0.000 0.285 124 T C -0.467 174.241 174.700 0.014 0.000 0.991 124 T CA -0.361 61.758 62.100 0.031 0.000 0.966 124 T CB 1.655 70.536 68.868 0.022 0.000 0.962 124 T HN 0.406 nan 8.240 nan 0.000 0.438 125 V N 4.280 124.149 119.914 -0.075 0.000 2.432 125 V HA 0.308 4.456 4.120 0.046 0.000 0.275 125 V C 0.645 176.671 176.094 -0.112 0.000 1.043 125 V CA -0.754 61.452 62.300 -0.156 0.000 0.925 125 V CB 1.272 32.796 31.823 -0.499 0.000 0.985 125 V HN 0.860 nan 8.190 nan 0.000 0.466 126 Q N 3.359 123.131 119.800 -0.046 0.000 2.330 126 Q HA 0.007 4.375 4.340 0.046 0.000 0.279 126 Q C -0.026 175.977 176.000 0.005 0.000 1.024 126 Q CA -0.231 55.567 55.803 -0.009 0.000 0.900 126 Q CB 0.604 29.351 28.738 0.015 0.000 1.221 126 Q HN 0.731 nan 8.270 nan 0.000 0.396 127 D N 2.653 123.066 120.400 0.021 0.000 2.346 127 D HA 0.149 4.817 4.640 0.046 0.000 0.260 127 D C -0.880 175.471 176.300 0.086 0.000 1.252 127 D CA 0.179 54.216 54.000 0.063 0.000 0.895 127 D CB 0.463 41.297 40.800 0.056 0.000 1.097 127 D HN 0.637 nan 8.370 nan 0.000 0.489 128 A N 4.954 127.862 122.820 0.146 0.000 2.450 128 A HA 0.366 4.714 4.320 0.046 0.000 0.255 128 A C 0.464 178.150 177.584 0.170 0.000 1.096 128 A CA 0.087 52.219 52.037 0.158 0.000 0.778 128 A CB 0.545 19.671 19.000 0.211 0.000 1.031 128 A HN 0.655 nan 8.150 nan 0.000 0.494 129 R N -0.009 120.577 120.500 0.143 0.000 2.885 129 R HA 0.804 5.172 4.340 0.046 0.000 0.260 129 R C -0.990 175.424 176.300 0.189 0.000 1.107 129 R CA -0.715 55.494 56.100 0.181 0.000 0.978 129 R CB 1.971 32.319 30.300 0.080 0.000 1.227 129 R HN 0.628 nan 8.270 nan 0.000 0.473 130 T N 0.845 115.540 114.554 0.235 0.000 2.971 130 T HA 0.316 4.694 4.350 0.046 0.000 0.304 130 T C -1.689 173.139 174.700 0.214 0.000 1.038 130 T CA -0.680 61.544 62.100 0.208 0.000 1.007 130 T CB 1.147 70.160 68.868 0.242 0.000 1.055 130 T HN 0.325 nan 8.240 nan 0.000 0.451 131 L N 7.199 128.519 121.223 0.162 0.000 2.385 131 L HA 0.574 4.942 4.340 0.046 0.000 0.281 131 L C -0.277 176.673 176.870 0.134 0.000 1.106 131 L CA 0.399 55.330 54.840 0.152 0.000 0.856 131 L CB 0.041 42.164 42.059 0.106 0.000 1.186 131 L HN 0.484 nan 8.230 nan 0.000 0.453 138 F N -0.173 119.788 119.950 0.019 0.000 2.575 138 F HA 0.950 5.497 4.527 0.034 0.000 0.330 138 F C -1.222 174.588 175.800 0.018 0.000 1.056 138 F CA -1.755 56.263 58.000 0.029 0.000 0.964 138 F CB 1.201 40.223 39.000 0.037 0.000 1.258 138 F HN 0.645 nan 8.300 nan 0.000 0.484 139 L N 2.141 123.495 121.223 0.219 0.000 2.372 139 L HA 0.516 4.884 4.340 0.046 0.000 0.274 139 L C -0.280 176.724 176.870 0.224 0.000 0.988 139 L CA -0.274 54.616 54.840 0.083 0.000 0.833 139 L CB 1.506 43.554 42.059 -0.018 0.000 1.236 139 L HN 0.919 nan 8.230 nan 0.000 0.410 140 S N 3.619 119.449 115.700 0.215 0.000 2.565 140 S HA 0.191 4.689 4.470 0.046 0.000 0.276 140 S C 1.068 175.779 174.600 0.185 0.000 1.326 140 S CA -0.384 57.958 58.200 0.238 0.000 1.045 140 S CB 0.871 64.216 63.200 0.242 0.000 0.918 140 S HN 0.748 nan 8.310 nan 0.000 0.505 141 L N 3.743 125.123 121.223 0.261 0.000 2.093 141 L HA 0.169 4.537 4.340 0.046 0.000 0.208 141 L C 2.557 179.622 176.870 0.325 0.000 1.085 141 L CA 1.616 56.670 54.840 0.358 0.000 0.755 141 L CB -0.582 41.713 42.059 0.395 0.000 0.904 141 L HN 0.782 nan 8.230 nan 0.000 0.435 142 R N -0.359 120.287 120.500 0.243 0.000 2.115 142 R HA 0.045 4.413 4.340 0.046 0.000 0.226 142 R C 2.088 178.459 176.300 0.118 0.000 1.100 142 R CA 1.316 57.535 56.100 0.199 0.000 0.980 142 R CB -0.623 29.777 30.300 0.167 0.000 0.875 142 R HN 0.356 nan 8.270 nan 0.000 0.445 143 A N -0.502 122.363 122.820 0.076 0.000 2.015 143 A HA -0.032 4.315 4.320 0.046 0.000 0.219 143 A C 2.057 179.597 177.584 -0.073 0.000 1.163 143 A CA 1.524 53.563 52.037 0.005 0.000 0.646 143 A CB -0.254 18.742 19.000 -0.007 0.000 0.806 143 A HN 0.181 nan 8.150 nan 0.000 0.448 144 V N -1.992 117.842 119.914 -0.133 0.000 2.436 144 V HA -0.030 4.118 4.120 0.046 0.000 0.240 144 V C 2.012 177.949 176.094 -0.262 0.000 1.040 144 V CA 1.392 63.492 62.300 -0.333 0.000 1.052 144 V CB -0.742 30.683 31.823 -0.665 0.000 0.707 144 V HN 0.526 nan 8.190 nan 0.000 0.469 145 F N 0.793 120.790 119.950 0.079 0.000 2.512 145 F HA 0.412 4.946 4.527 0.012 0.000 0.296 145 F C 1.907 177.728 175.800 0.035 0.000 1.110 145 F CA 0.493 58.535 58.000 0.070 0.000 1.446 145 F CB -1.088 37.971 39.000 0.098 0.000 1.092 145 F HN 0.279 nan 8.300 nan 0.000 0.554 146 G N 0.788 109.699 108.800 0.186 0.000 2.651 146 G HA2 -0.480 3.508 3.960 0.046 0.000 0.315 146 G HA3 -0.480 3.508 3.960 0.046 0.000 0.315 146 G C 1.209 176.176 174.900 0.111 0.000 1.258 146 G CA 0.906 46.074 45.100 0.114 0.000 1.002 146 G HN 0.226 nan 8.290 nan 0.000 0.551 147 K N 0.853 121.298 120.400 0.074 0.000 2.442 147 K HA 0.097 4.445 4.320 0.046 0.000 0.198 147 K C 1.989 178.613 176.600 0.041 0.000 1.042 147 K CA 1.411 57.728 56.287 0.049 0.000 0.958 147 K CB -0.236 32.282 32.500 0.030 0.000 0.766 147 K HN 0.426 nan 8.250 nan 0.000 0.474 148 D N -0.134 120.308 120.400 0.071 0.000 2.264 148 D HA -0.091 4.577 4.640 0.046 0.000 0.208 148 D C -0.024 176.238 176.300 -0.064 0.000 0.966 148 D CA 0.477 54.494 54.000 0.029 0.000 0.864 148 D CB 0.027 40.883 40.800 0.093 0.000 0.933 148 D HN 0.057 nan 8.370 nan 0.000 0.499 149 L N 1.398 122.599 121.223 -0.038 0.000 2.281 149 L HA 0.269 4.637 4.340 0.046 0.000 0.285 149 L C -0.325 176.456 176.870 -0.150 0.000 1.074 149 L CA -0.148 54.601 54.840 -0.152 0.000 0.817 149 L CB 0.542 42.571 42.059 -0.051 0.000 1.168 149 L HN -0.186 nan 8.230 nan 0.000 0.434 150 N N 3.860 122.410 118.700 -0.249 0.000 2.469 150 N HA 0.446 5.214 4.740 0.046 0.000 0.286 150 N C -1.651 173.658 175.510 -0.336 0.000 1.275 150 N CA -0.421 52.527 53.050 -0.170 0.000 0.790 150 N CB 1.751 40.188 38.487 -0.083 0.000 1.446 150 N HN 0.425 nan 8.380 nan 0.000 0.501 151 Y N -0.288 120.023 120.300 0.017 0.000 2.477 151 Y HA 0.354 4.931 4.550 0.044 0.000 0.347 151 Y C 0.006 176.113 175.900 0.345 0.000 0.981 151 Y CA -0.455 57.735 58.100 0.151 0.000 1.033 151 Y CB 2.252 40.797 38.460 0.141 0.000 1.245 151 Y HN 0.254 nan 8.280 nan 0.000 0.455 152 T N 4.009 118.860 114.554 0.495 0.000 2.829 152 T HA 0.525 4.903 4.350 0.046 0.000 0.280 152 T C -1.468 173.319 174.700 0.146 0.000 0.999 152 T CA -0.561 61.715 62.100 0.293 0.000 0.983 152 T CB 1.195 70.101 68.868 0.063 0.000 0.968 152 T HN 0.393 nan 8.240 nan 0.000 0.446 153 L N 3.618 124.709 121.223 -0.220 0.000 2.322 153 L HA 0.600 4.968 4.340 0.046 0.000 0.281 153 L C -1.697 175.101 176.870 -0.120 0.000 1.014 153 L CA -0.595 53.981 54.840 -0.440 0.000 0.815 153 L CB 0.706 42.045 42.059 -1.200 0.000 1.247 153 L HN 0.601 nan 8.230 nan 0.000 0.421 154 Y N 5.487 125.899 120.300 0.187 0.000 2.331 154 Y HA 0.579 5.156 4.550 0.044 0.000 0.338 154 Y C -0.825 175.374 175.900 0.498 0.000 0.992 154 Y CA -0.192 58.125 58.100 0.362 0.000 1.121 154 Y CB 1.375 40.074 38.460 0.397 0.000 1.184 154 Y HN 0.563 nan 8.280 nan 0.000 0.469 155 Y N 0.989 121.536 120.300 0.412 0.000 2.479 155 Y HA 0.727 5.305 4.550 0.045 0.000 0.338 155 Y C -1.662 174.512 175.900 0.458 0.000 1.055 155 Y CA -2.487 55.766 58.100 0.256 0.000 1.023 155 Y CB 0.531 39.063 38.460 0.119 0.000 1.287 155 Y HN 0.650 nan 8.280 nan 0.000 0.447 156 W N 1.533 122.972 121.300 0.232 0.000 3.047 156 W HA 0.884 5.571 4.660 0.044 0.000 0.341 156 W C -1.256 175.298 176.519 0.058 0.000 1.225 156 W CA -1.619 55.773 57.345 0.078 0.000 1.150 156 W CB 1.209 30.678 29.460 0.015 0.000 1.470 156 W HN 0.646 nan 8.180 nan 0.000 0.578 164 K N 1.276 121.559 120.400 -0.195 0.000 2.156 164 K HA 0.556 4.904 4.320 0.046 0.000 0.250 164 K C -0.450 176.011 176.600 -0.230 0.000 0.955 164 K CA -0.874 55.218 56.287 -0.324 0.000 0.855 164 K CB 1.916 34.061 32.500 -0.592 0.000 1.101 164 K HN 0.641 nan 8.250 nan 0.000 0.434 165 T N -1.387 113.141 114.554 -0.043 0.000 2.848 165 T HA 0.680 5.058 4.350 0.046 0.000 0.285 165 T C -0.531 174.231 174.700 0.104 0.000 0.995 165 T CA -0.980 61.114 62.100 -0.010 0.000 0.970 165 T CB 1.745 70.463 68.868 -0.250 0.000 0.976 165 T HN 0.599 nan 8.240 nan 0.000 0.441 166 A N 1.977 124.860 122.820 0.106 0.000 2.288 166 A HA 0.963 5.311 4.320 0.046 0.000 0.328 166 A C 0.123 177.841 177.584 0.224 0.000 1.123 166 A CA -0.890 51.223 52.037 0.127 0.000 0.861 166 A CB 1.747 20.776 19.000 0.048 0.000 1.272 166 A HN 1.011 nan 8.150 nan 0.000 0.490 167 T N -0.933 113.809 114.554 0.313 0.000 2.900 167 T HA 0.674 5.052 4.350 0.046 0.000 0.303 167 T C -0.963 173.827 174.700 0.150 0.000 1.142 167 T CA 0.034 62.311 62.100 0.295 0.000 1.007 167 T CB 1.744 70.686 68.868 0.123 0.000 1.156 167 T HN 1.176 nan 8.240 nan 0.000 0.490 168 T N 1.694 116.230 114.554 -0.030 0.000 2.889 168 T HA 0.432 4.810 4.350 0.046 0.000 0.315 168 T C 0.140 174.776 174.700 -0.106 0.000 1.291 168 T CA -0.569 61.410 62.100 -0.202 0.000 1.028 168 T CB 1.723 70.213 68.868 -0.630 0.000 1.235 168 T HN 0.684 nan 8.240 nan 0.000 0.491 169 N N 0.358 119.009 118.700 -0.082 0.000 2.299 169 N HA 0.133 4.901 4.740 0.046 0.000 0.187 169 N C 0.820 176.324 175.510 -0.009 0.000 1.099 169 N CA 0.410 53.441 53.050 -0.031 0.000 0.867 169 N CB 0.396 38.869 38.487 -0.023 0.000 0.974 169 N HN 0.766 nan 8.380 nan 0.000 0.477 170 T N -2.577 111.946 114.554 -0.051 0.000 2.765 170 T HA 0.309 4.687 4.350 0.046 0.000 0.251 170 T C 0.374 175.050 174.700 -0.041 0.000 1.027 170 T CA -0.428 61.654 62.100 -0.030 0.000 1.030 170 T CB 0.421 69.249 68.868 -0.067 0.000 1.935 170 T HN -0.196 nan 8.240 nan 0.000 0.563 171 N N 0.602 119.240 118.700 -0.103 0.000 2.187 171 N HA 0.241 5.008 4.740 0.046 0.000 0.212 171 N C -0.885 174.480 175.510 -0.242 0.000 1.152 171 N CA -0.144 52.785 53.050 -0.202 0.000 0.872 171 N CB 0.403 38.814 38.487 -0.126 0.000 1.025 171 N HN 0.453 nan 8.380 nan 0.000 0.514 172 E N 0.072 120.120 120.200 -0.253 0.000 2.199 172 E HA 0.307 4.685 4.350 0.046 0.000 0.269 172 E C -0.929 175.493 176.600 -0.298 0.000 0.899 172 E CA -0.444 55.838 56.400 -0.197 0.000 0.772 172 E CB 1.610 31.243 29.700 -0.112 0.000 1.155 172 E HN -0.029 nan 8.360 nan 0.000 0.408 173 F N 1.485 121.368 119.950 -0.112 0.000 2.508 173 F HA 0.452 5.005 4.527 0.044 0.000 0.325 173 F C -0.205 175.494 175.800 -0.169 0.000 1.090 173 F CA -1.044 56.871 58.000 -0.142 0.000 0.945 173 F CB 1.510 40.396 39.000 -0.191 0.000 1.156 173 F HN 0.212 nan 8.300 nan 0.000 0.463 174 L N 6.052 127.301 121.223 0.043 0.000 2.549 174 L HA 0.545 4.913 4.340 0.046 0.000 0.260 174 L C -1.314 175.501 176.870 -0.092 0.000 1.109 174 L CA -0.347 54.458 54.840 -0.058 0.000 0.900 174 L CB 0.272 42.301 42.059 -0.050 0.000 1.119 174 L HN 0.434 nan 8.230 nan 0.000 0.471 175 I N -1.379 119.079 120.570 -0.187 0.000 2.947 175 I HA 0.659 4.857 4.170 0.046 0.000 0.314 175 I C -0.166 175.821 176.117 -0.217 0.000 1.028 175 I CA -0.428 60.746 61.300 -0.211 0.000 1.077 175 I CB 0.900 38.687 38.000 -0.355 0.000 1.274 175 I HN 0.222 nan 8.210 nan 0.000 0.485 176 D N 1.992 122.298 120.400 -0.156 0.000 2.210 176 D HA 0.545 5.213 4.640 0.046 0.000 0.249 176 D C -0.573 175.636 176.300 -0.152 0.000 1.078 176 D CA 0.055 53.980 54.000 -0.124 0.000 0.875 176 D CB 2.120 42.889 40.800 -0.053 0.000 1.175 176 D HN 0.557 nan 8.370 nan 0.000 0.440 177 V N -0.852 118.961 119.914 -0.170 0.000 3.102 177 V HA 0.497 4.645 4.120 0.046 0.000 0.312 177 V C -0.756 175.346 176.094 0.013 0.000 1.135 177 V CA -1.108 61.080 62.300 -0.188 0.000 1.022 177 V CB 2.531 34.022 31.823 -0.555 0.000 1.056 177 V HN 0.341 nan 8.190 nan 0.000 0.436 178 D N 1.397 121.898 120.400 0.170 0.000 2.232 178 D HA 0.251 4.919 4.640 0.046 0.000 0.242 178 D C -0.263 176.134 176.300 0.161 0.000 1.093 178 D CA -0.473 53.616 54.000 0.147 0.000 0.845 178 D CB 2.183 43.076 40.800 0.154 0.000 1.124 178 D HN 0.719 nan 8.370 nan 0.000 0.467 179 K N 0.602 121.058 120.400 0.094 0.000 2.397 179 K HA 0.130 4.478 4.320 0.046 0.000 0.265 179 K C 1.225 177.877 176.600 0.087 0.000 0.982 179 K CA 0.930 57.267 56.287 0.082 0.000 0.931 179 K CB 0.268 32.796 32.500 0.046 0.000 0.943 179 K HN 0.647 nan 8.250 nan 0.000 0.501 180 G N 1.354 110.200 108.800 0.077 0.000 2.396 180 G HA2 -0.246 3.742 3.960 0.046 0.000 0.242 180 G HA3 -0.246 3.742 3.960 0.046 0.000 0.242 180 G C -0.073 174.866 174.900 0.065 0.000 1.069 180 G CA 0.239 45.375 45.100 0.060 0.000 0.633 180 G HN 0.661 nan 8.290 nan 0.000 0.517 181 E N 1.093 121.352 120.200 0.100 0.000 2.390 181 E HA 0.270 4.647 4.350 0.046 0.000 0.261 181 E C -0.279 176.362 176.600 0.068 0.000 1.076 181 E CA -0.272 56.160 56.400 0.053 0.000 0.905 181 E CB 0.580 30.336 29.700 0.093 0.000 0.984 181 E HN 0.330 nan 8.360 nan 0.000 0.427 182 N N 1.879 120.525 118.700 -0.090 0.000 2.407 182 N HA 0.193 4.961 4.740 0.046 0.000 0.277 182 N C -1.482 173.906 175.510 -0.203 0.000 0.995 182 N CA -0.258 52.777 53.050 -0.025 0.000 0.903 182 N CB 0.709 39.186 38.487 -0.016 0.000 1.218 182 N HN 0.263 nan 8.380 nan 0.000 0.487 183 Y N 0.596 120.921 120.300 0.042 0.000 2.420 183 Y HA 0.460 5.038 4.550 0.046 0.000 0.334 183 Y C 0.329 176.139 175.900 -0.150 0.000 1.094 183 Y CA -0.563 57.541 58.100 0.007 0.000 1.126 183 Y CB 1.464 40.007 38.460 0.138 0.000 1.217 183 Y HN 0.318 nan 8.280 nan 0.000 0.462 184 c N 3.904 122.270 118.600 -0.390 0.000 2.498 184 c HA 0.810 5.408 4.570 0.046 0.000 0.316 184 c C -0.959 172.384 174.090 -1.244 0.000 1.209 184 c CA -1.093 54.674 56.329 -0.937 0.000 1.518 184 c CB -0.439 41.446 42.510 -1.042 0.000 2.147 184 c HN 0.718 nan 8.230 nan 0.000 0.483 185 F N 0.496 119.972 119.950 -0.790 0.000 2.711 185 F HA 0.879 5.432 4.527 0.044 0.000 0.313 185 F C -0.386 175.295 175.800 -0.199 0.000 1.141 185 F CA -0.811 56.892 58.000 -0.495 0.000 0.941 185 F CB 1.026 39.877 39.000 -0.248 0.000 1.349 185 F HN 0.538 nan 8.300 nan 0.000 0.464 186 S N 0.365 116.224 115.700 0.264 0.000 2.550 186 S HA 0.803 5.301 4.470 0.046 0.000 0.270 186 S C -1.218 173.572 174.600 0.317 0.000 1.145 186 S CA -0.333 58.010 58.200 0.238 0.000 0.852 186 S CB 1.225 64.566 63.200 0.234 0.000 1.119 186 S HN 1.867 nan 8.310 nan 0.000 0.465 187 V N -0.720 119.346 119.914 0.253 0.000 2.994 187 V HA 0.880 5.028 4.120 0.046 0.000 0.318 187 V C -0.689 175.607 176.094 0.338 0.000 1.085 187 V CA -0.612 61.863 62.300 0.292 0.000 0.998 187 V CB 1.497 33.482 31.823 0.269 0.000 1.063 187 V HN 1.202 nan 8.190 nan 0.000 0.447 188 Q N 1.470 121.515 119.800 0.409 0.000 2.309 188 Q HA 0.728 5.095 4.340 0.046 0.000 0.273 188 Q C -0.971 175.215 176.000 0.310 0.000 1.040 188 Q CA -0.578 55.427 55.803 0.338 0.000 0.834 188 Q CB 2.273 31.218 28.738 0.346 0.000 1.345 188 Q HN 1.403 nan 8.270 nan 0.000 0.414 189 A N 2.402 125.317 122.820 0.158 0.000 2.327 189 A HA 0.697 5.045 4.320 0.046 0.000 0.283 189 A C -0.855 176.638 177.584 -0.151 0.000 1.127 189 A CA -0.256 51.672 52.037 -0.182 0.000 0.810 189 A CB 0.863 19.756 19.000 -0.177 0.000 1.066 189 A HN 0.453 nan 8.150 nan 0.000 0.492 190 V N 2.860 122.625 119.914 -0.248 0.000 2.851 190 V HA 0.373 4.521 4.120 0.046 0.000 0.307 190 V C -0.689 175.268 176.094 -0.227 0.000 1.129 190 V CA -0.130 62.069 62.300 -0.168 0.000 0.932 190 V CB 1.873 33.649 31.823 -0.078 0.000 1.024 190 V HN 0.753 nan 8.190 nan 0.000 0.426 191 I N 6.398 126.835 120.570 -0.222 0.000 2.502 191 I HA 0.295 4.493 4.170 0.046 0.000 0.276 191 I C -1.270 174.762 176.117 -0.143 0.000 1.057 191 I CA -1.666 59.486 61.300 -0.247 0.000 1.163 191 I CB 2.381 40.139 38.000 -0.404 0.000 1.288 191 I HN 0.495 nan 8.210 nan 0.000 0.479 192 P HA -0.196 nan 4.420 nan 0.000 0.220 192 P C 1.195 178.471 177.300 -0.040 0.000 1.144 192 P CA 1.304 64.371 63.100 -0.055 0.000 0.800 192 P CB 0.152 31.828 31.700 -0.040 0.000 0.772 193 S N -1.674 114.004 115.700 -0.037 0.000 2.561 193 S HA 0.025 4.523 4.470 0.046 0.000 0.225 193 S C 1.142 175.733 174.600 -0.014 0.000 0.977 193 S CA -0.148 58.047 58.200 -0.009 0.000 0.926 193 S CB -0.581 62.633 63.200 0.022 0.000 0.769 193 S HN 0.132 nan 8.310 nan 0.000 0.533 194 R N 1.250 121.724 120.500 -0.043 0.000 2.539 194 R HA 0.336 4.703 4.340 0.046 0.000 0.275 194 R C 0.763 177.036 176.300 -0.045 0.000 1.077 194 R CA -0.172 55.894 56.100 -0.056 0.000 1.097 194 R CB 0.527 30.773 30.300 -0.089 0.000 1.018 194 R HN 0.247 nan 8.270 nan 0.000 0.483 195 K N 1.513 121.885 120.400 -0.046 0.000 2.314 195 K HA 0.006 4.354 4.320 0.046 0.000 0.198 195 K C 0.670 177.250 176.600 -0.033 0.000 1.045 195 K CA 0.662 56.929 56.287 -0.034 0.000 0.988 195 K CB 0.308 32.790 32.500 -0.030 0.000 0.783 195 K HN 0.449 nan 8.250 nan 0.000 0.484 196 R N 0.080 120.554 120.500 -0.044 0.000 2.734 196 R HA 0.262 4.629 4.340 0.046 0.000 0.271 196 R C -1.131 175.139 176.300 -0.049 0.000 1.021 196 R CA -0.664 55.414 56.100 -0.037 0.000 0.893 196 R CB 0.563 30.846 30.300 -0.027 0.000 1.244 196 R HN -0.100 nan 8.270 nan 0.000 0.464 197 K N 0.522 120.899 120.400 -0.039 0.000 3.117 197 K HA -0.210 4.138 4.320 0.046 0.000 0.269 197 K C 0.729 177.289 176.600 -0.067 0.000 1.098 197 K CA 1.216 57.475 56.287 -0.047 0.000 0.785 197 K CB -0.937 31.530 32.500 -0.055 0.000 1.242 197 K HN 0.728 nan 8.250 nan 0.000 0.491 198 Q N -0.071 119.696 119.800 -0.056 0.000 2.172 198 Q HA -0.031 4.336 4.340 0.046 0.000 0.200 198 Q C 0.368 176.327 176.000 -0.068 0.000 0.964 198 Q CA 1.156 56.918 55.803 -0.067 0.000 0.855 198 Q CB 0.316 29.028 28.738 -0.044 0.000 0.918 198 Q HN 0.325 nan 8.270 nan 0.000 0.444 199 R N -0.399 120.078 120.500 -0.037 0.000 2.854 199 R HA 0.371 4.739 4.340 0.046 0.000 0.271 199 R C -0.526 175.770 176.300 -0.008 0.000 0.996 199 R CA -0.377 55.713 56.100 -0.016 0.000 0.961 199 R CB 1.882 32.198 30.300 0.026 0.000 1.182 199 R HN 0.008 nan 8.270 nan 0.000 0.479 200 S N 0.723 116.430 115.700 0.013 0.000 2.745 200 S HA 0.619 5.117 4.470 0.046 0.000 0.292 200 S C -2.493 172.134 174.600 0.045 0.000 1.133 200 S CA -1.475 56.740 58.200 0.026 0.000 0.998 200 S CB 1.611 64.835 63.200 0.042 0.000 1.087 200 S HN 0.228 nan 8.310 nan 0.000 0.551 201 P HA 0.268 nan 4.420 nan 0.000 0.272 201 P C -0.543 176.791 177.300 0.055 0.000 1.230 201 P CA -0.395 62.725 63.100 0.033 0.000 0.788 201 P CB 0.240 31.956 31.700 0.026 0.000 0.949 202 E N 0.007 120.227 120.200 0.032 0.000 2.390 202 E HA 0.188 4.566 4.350 0.046 0.000 0.261 202 E C 0.459 177.097 176.600 0.064 0.000 1.076 202 E CA -0.242 56.191 56.400 0.055 0.000 0.905 202 E CB 0.460 30.144 29.700 -0.026 0.000 0.984 202 E HN 0.477 nan 8.360 nan 0.000 0.427 203 S N 2.215 117.972 115.700 0.096 0.000 2.641 203 S HA 0.235 4.733 4.470 0.046 0.000 0.261 203 S C 0.424 175.047 174.600 0.038 0.000 1.257 203 S CA -0.844 57.398 58.200 0.071 0.000 0.983 203 S CB 0.372 63.624 63.200 0.087 0.000 0.990 203 S HN 0.377 nan 8.310 nan 0.000 0.572 204 L N 1.341 122.571 121.223 0.013 0.000 2.485 204 L HA 0.173 4.541 4.340 0.046 0.000 0.275 204 L C 0.794 177.630 176.870 -0.057 0.000 1.207 204 L CA -0.202 54.628 54.840 -0.016 0.000 0.855 204 L CB 0.022 42.065 42.059 -0.025 0.000 1.114 204 L HN 0.721 nan 8.230 nan 0.000 0.485 205 T N 2.318 116.832 114.554 -0.068 0.000 2.913 205 T HA 0.253 4.631 4.350 0.046 0.000 0.297 205 T C -0.134 174.367 174.700 -0.332 0.000 1.029 205 T CA -0.523 61.482 62.100 -0.158 0.000 1.104 205 T CB 0.912 69.772 68.868 -0.014 0.000 0.964 205 T HN 0.410 nan 8.240 nan 0.000 0.532 206 E N 0.605 120.394 120.200 -0.685 0.000 2.314 206 E HA 0.468 4.846 4.350 0.046 0.000 0.272 206 E C -1.210 174.726 176.600 -1.107 0.000 0.884 206 E CA -0.513 55.360 56.400 -0.877 0.000 0.753 206 E CB 2.006 30.962 29.700 -1.240 0.000 1.213 206 E HN 0.587 nan 8.360 nan 0.000 0.432 207 c N 1.159 119.427 118.600 -0.554 0.000 2.563 207 c HA 0.509 5.107 4.570 0.046 0.000 0.314 207 c C 0.975 175.118 174.090 0.088 0.000 1.199 207 c CA -0.796 55.352 56.329 -0.303 0.000 1.564 207 c CB 1.164 43.570 42.510 -0.174 0.000 2.173 207 c HN 0.875 nan 8.230 nan 0.000 0.485 208 T N 0.000 114.708 114.554 0.257 0.000 3.816 208 T HA 0.000 4.378 4.350 0.046 0.000 0.228 208 T CA 0.000 62.309 62.100 0.348 0.000 1.349 208 T CB 0.000 69.057 68.868 0.315 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658