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 2os7_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDIKFASKEY GVTIGESRII YPLDAAGVMV SVKNTQDYPV LIQSRIYDEN DATA SEQUENCE KEKESEDPFV VTPPLFRLDA KQQNSLRIAQ AGGVFPRDKE SLKWLcVKGI DATA SEQUENCE PPKXXXXXXX XXXXXXXXXX XXXVGVFVQF AINNcIKLLV RPNELKGTPI DATA SEQUENCE QFAENLSWKV DGGKLIAENP SPFYMNIGEL TFGGKSIPSH YIPPKSTWAF DATA SEQUENCE DLPKGXXXXX NVSWRIINDQ GGLDRLYSKN V 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.289 177.300 -0.018 0.000 1.155 3 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 3 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 4 D N 1.231 121.620 120.400 -0.019 0.000 2.696 4 D HA 0.354 4.981 4.640 -0.022 0.000 0.251 4 D C -0.144 176.147 176.300 -0.014 0.000 1.188 4 D CA -0.488 53.500 54.000 -0.021 0.000 0.876 4 D CB 1.203 41.988 40.800 -0.024 0.000 1.334 4 D HN 0.213 nan 8.370 nan 0.000 0.540 5 I N 2.191 122.754 120.570 -0.013 0.000 2.406 5 I HA 0.078 4.234 4.170 -0.022 0.000 0.293 5 I C 0.626 176.767 176.117 0.041 0.000 1.101 5 I CA -0.163 61.142 61.300 0.008 0.000 1.334 5 I CB -0.307 37.694 38.000 0.001 0.000 1.421 5 I HN 0.328 nan 8.210 nan 0.000 0.513 6 K N 5.101 125.531 120.400 0.049 0.000 2.258 6 K HA 0.152 4.459 4.320 -0.022 0.000 0.284 6 K C 0.214 176.898 176.600 0.139 0.000 1.051 6 K CA -0.255 56.074 56.287 0.069 0.000 0.923 6 K CB 0.875 33.385 32.500 0.016 0.000 1.046 6 K HN 0.374 nan 8.250 nan 0.000 0.474 7 F N 3.305 123.263 119.950 0.012 0.000 2.399 7 F HA 0.408 4.924 4.527 -0.017 0.000 0.282 7 F C 0.224 176.065 175.800 0.069 0.000 1.027 7 F CA 0.642 58.681 58.000 0.066 0.000 1.333 7 F CB 0.432 39.520 39.000 0.147 0.000 1.132 7 F HN 0.599 nan 8.300 nan 0.000 0.590 8 A N -0.638 122.218 122.820 0.060 0.000 2.504 8 A HA 0.719 5.025 4.320 -0.022 0.000 0.285 8 A C -0.604 176.949 177.584 -0.052 0.000 1.261 8 A CA 0.029 52.033 52.037 -0.056 0.000 0.741 8 A CB 0.583 19.598 19.000 0.025 0.000 1.327 8 A HN 0.250 nan 8.150 nan 0.000 0.441 9 S N -0.597 115.070 115.700 -0.055 0.000 2.776 9 S HA 0.651 5.107 4.470 -0.022 0.000 0.306 9 S C -0.326 174.240 174.600 -0.057 0.000 1.114 9 S CA -0.883 57.285 58.200 -0.055 0.000 0.973 9 S CB 0.024 63.203 63.200 -0.036 0.000 1.250 9 S HN 0.636 nan 8.310 nan 0.000 0.549 10 K N 1.614 121.991 120.400 -0.038 0.000 2.526 10 K HA -0.123 4.184 4.320 -0.022 0.000 0.267 10 K C 0.530 177.135 176.600 0.009 0.000 1.009 10 K CA 1.237 57.515 56.287 -0.015 0.000 1.120 10 K CB -0.386 32.125 32.500 0.018 0.000 0.797 10 K HN 0.805 nan 8.250 nan 0.000 0.476 11 E N 2.491 122.700 120.200 0.015 0.000 2.604 11 E HA -0.358 3.979 4.350 -0.022 0.000 0.255 11 E C -0.994 175.725 176.600 0.197 0.000 1.164 11 E CA 0.958 57.417 56.400 0.098 0.000 0.737 11 E CB -0.997 28.753 29.700 0.083 0.000 1.317 11 E HN 0.724 nan 8.360 nan 0.000 0.417 12 Y N -3.210 117.121 120.300 0.050 0.000 4.272 12 Y HA -0.340 4.198 4.550 -0.020 0.000 0.232 12 Y C 1.225 177.142 175.900 0.027 0.000 1.149 12 Y CA 1.568 59.701 58.100 0.054 0.000 1.961 12 Y CB -1.617 36.879 38.460 0.060 0.000 1.611 12 Y HN 0.530 nan 8.280 nan 0.000 0.682 13 G N -1.753 107.117 108.800 0.116 0.000 2.194 13 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.236 13 G HA3 -0.190 3.757 3.960 -0.022 0.000 0.236 13 G C -0.303 174.635 174.900 0.065 0.000 0.987 13 G CA -0.136 45.005 45.100 0.070 0.000 0.635 13 G HN 0.705 nan 8.290 nan 0.000 0.520 14 V N 1.720 121.682 119.914 0.081 0.000 2.357 14 V HA 0.613 4.719 4.120 -0.022 0.000 0.281 14 V C 0.061 176.193 176.094 0.063 0.000 1.015 14 V CA -0.155 62.184 62.300 0.064 0.000 0.827 14 V CB 1.543 33.401 31.823 0.059 0.000 1.018 14 V HN 0.227 nan 8.190 nan 0.000 0.432 15 T N 6.646 121.232 114.554 0.054 0.000 2.749 15 T HA 0.620 4.957 4.350 -0.022 0.000 0.287 15 T C -0.127 174.601 174.700 0.047 0.000 0.970 15 T CA -0.060 62.072 62.100 0.053 0.000 0.980 15 T CB 0.420 69.320 68.868 0.054 0.000 0.924 15 T HN 0.404 nan 8.240 nan 0.000 0.456 16 I N 3.805 124.402 120.570 0.045 0.000 2.321 16 I HA 0.497 4.654 4.170 -0.022 0.000 0.291 16 I C 1.339 177.479 176.117 0.038 0.000 0.998 16 I CA -0.393 60.930 61.300 0.038 0.000 1.227 16 I CB 0.812 38.832 38.000 0.033 0.000 1.368 16 I HN 0.858 nan 8.210 nan 0.000 0.466 17 G N 5.641 114.464 108.800 0.038 0.000 2.614 17 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.303 17 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.303 17 G C -0.158 174.767 174.900 0.042 0.000 1.270 17 G CA 0.505 45.628 45.100 0.038 0.000 0.988 17 G HN 0.892 nan 8.290 nan 0.000 0.551 18 E N -1.342 118.879 120.200 0.035 0.000 2.677 18 E HA 0.473 4.809 4.350 -0.022 0.000 0.330 18 E C -0.564 176.045 176.600 0.015 0.000 0.933 18 E CA -0.061 56.359 56.400 0.033 0.000 0.797 18 E CB 0.507 30.227 29.700 0.034 0.000 1.326 18 E HN 0.626 nan 8.360 nan 0.000 0.404 19 S N 3.161 118.870 115.700 0.015 0.000 2.617 19 S HA 0.589 5.046 4.470 -0.022 0.000 0.269 19 S C -0.237 174.345 174.600 -0.031 0.000 1.292 19 S CA -0.630 57.569 58.200 -0.002 0.000 1.010 19 S CB 0.745 63.951 63.200 0.009 0.000 0.944 19 S HN 0.552 nan 8.310 nan 0.000 0.536 20 R N 0.421 120.889 120.500 -0.053 0.000 2.799 20 R HA 0.662 4.989 4.340 -0.022 0.000 0.270 20 R C -1.858 174.390 176.300 -0.087 0.000 1.010 20 R CA -0.851 55.186 56.100 -0.105 0.000 0.916 20 R CB 0.908 31.135 30.300 -0.122 0.000 1.228 20 R HN 0.530 nan 8.270 nan 0.000 0.469 21 I N 2.616 123.116 120.570 -0.117 0.000 2.436 21 I HA 0.349 4.506 4.170 -0.022 0.000 0.289 21 I C -0.174 175.887 176.117 -0.094 0.000 1.010 21 I CA -1.318 59.933 61.300 -0.081 0.000 1.098 21 I CB 2.067 40.034 38.000 -0.056 0.000 1.266 21 I HN 0.438 nan 8.210 nan 0.000 0.434 22 I N 5.988 126.523 120.570 -0.059 0.000 2.371 22 I HA 0.158 4.315 4.170 -0.022 0.000 0.290 22 I C -0.566 175.553 176.117 0.003 0.000 1.028 22 I CA -0.361 60.915 61.300 -0.040 0.000 1.345 22 I CB 0.391 38.377 38.000 -0.024 0.000 1.407 22 I HN 0.536 nan 8.210 nan 0.000 0.501 23 Y N 8.610 128.845 120.300 -0.108 0.000 2.369 23 Y HA 0.422 4.959 4.550 -0.023 0.000 0.337 23 Y C -2.256 173.624 175.900 -0.034 0.000 0.961 23 Y CA -2.298 55.772 58.100 -0.051 0.000 1.186 23 Y CB 1.606 40.041 38.460 -0.041 0.000 1.139 23 Y HN 0.405 nan 8.280 nan 0.000 0.494 24 P HA 0.040 nan 4.420 nan 0.000 0.276 24 P C -0.633 176.762 177.300 0.160 0.000 1.264 24 P CA -0.201 62.911 63.100 0.020 0.000 0.769 24 P CB 0.618 32.277 31.700 -0.068 0.000 0.840 25 L N 4.351 125.685 121.223 0.185 0.000 2.593 25 L HA -0.051 4.276 4.340 -0.022 0.000 0.287 25 L C 0.335 177.314 176.870 0.181 0.000 1.243 25 L CA 0.897 55.866 54.840 0.215 0.000 0.890 25 L CB -0.664 41.460 42.059 0.109 0.000 1.134 25 L HN 0.524 nan 8.230 nan 0.000 0.502 26 D N 2.821 123.350 120.400 0.215 0.000 2.704 26 D HA -0.235 4.392 4.640 -0.022 0.000 0.232 26 D C -0.054 176.303 176.300 0.095 0.000 1.183 26 D CA 0.967 55.051 54.000 0.139 0.000 0.647 26 D CB -1.076 39.774 40.800 0.084 0.000 1.013 26 D HN 0.779 nan 8.370 nan 0.000 0.415 27 A N -0.226 122.656 122.820 0.104 0.000 2.282 27 A HA 0.744 5.051 4.320 -0.022 0.000 0.319 27 A C 1.478 179.076 177.584 0.023 0.000 1.121 27 A CA 0.105 52.131 52.037 -0.019 0.000 0.836 27 A CB 1.381 20.272 19.000 -0.182 0.000 1.146 27 A HN 0.271 nan 8.150 nan 0.000 0.494 28 A N 0.851 123.664 122.820 -0.011 0.000 1.940 28 A HA 0.390 4.697 4.320 -0.022 0.000 0.219 28 A C 1.268 178.875 177.584 0.039 0.000 1.176 28 A CA 1.975 54.017 52.037 0.010 0.000 0.631 28 A CB -0.556 18.438 19.000 -0.011 0.000 0.814 28 A HN 2.508 nan 8.150 nan 0.000 0.446 29 G N -2.616 106.160 108.800 -0.040 0.000 2.384 29 G HA2 0.512 4.459 3.960 -0.022 0.000 0.300 29 G HA3 0.512 4.459 3.960 -0.022 0.000 0.300 29 G C -0.824 173.973 174.900 -0.171 0.000 1.582 29 G CA -0.168 44.917 45.100 -0.025 0.000 0.875 29 G HN 1.327 nan 8.290 nan 0.000 0.628 30 V N -0.789 119.014 119.914 -0.184 0.000 2.834 30 V HA 0.915 5.022 4.120 -0.022 0.000 0.313 30 V C 0.401 176.481 176.094 -0.023 0.000 1.060 30 V CA -1.158 61.056 62.300 -0.142 0.000 0.989 30 V CB 1.779 33.484 31.823 -0.196 0.000 1.041 30 V HN 0.828 nan 8.190 nan 0.000 0.459 31 M N 2.864 122.445 119.600 -0.032 0.000 2.472 31 M HA 0.719 5.185 4.480 -0.022 0.000 0.331 31 M C -1.252 175.042 176.300 -0.010 0.000 1.170 31 M CA -0.771 54.520 55.300 -0.015 0.000 1.009 31 M CB 2.182 34.767 32.600 -0.026 0.000 1.672 31 M HN 0.593 nan 8.290 nan 0.000 0.453 32 V N 0.959 120.871 119.914 -0.002 0.000 2.638 32 V HA 0.310 4.416 4.120 -0.022 0.000 0.306 32 V C -0.177 175.916 176.094 -0.001 0.000 1.052 32 V CA -0.834 61.468 62.300 0.002 0.000 0.885 32 V CB 1.959 33.792 31.823 0.017 0.000 0.999 32 V HN 0.928 nan 8.190 nan 0.000 0.424 33 S N 2.561 118.261 115.700 0.001 0.000 2.562 33 S HA 0.556 5.013 4.470 -0.022 0.000 0.281 33 S C -0.519 174.091 174.600 0.017 0.000 1.333 33 S CA -0.082 58.121 58.200 0.005 0.000 1.052 33 S CB 0.843 64.047 63.200 0.006 0.000 0.884 33 S HN 0.596 nan 8.310 nan 0.000 0.506 34 V N 5.178 125.107 119.914 0.024 0.000 2.808 34 V HA 0.586 4.692 4.120 -0.022 0.000 0.308 34 V C -0.692 175.432 176.094 0.049 0.000 1.099 34 V CA -0.712 61.613 62.300 0.041 0.000 0.920 34 V CB 2.252 34.106 31.823 0.051 0.000 1.014 34 V HN 0.888 nan 8.190 nan 0.000 0.425 35 K N 3.605 124.032 120.400 0.046 0.000 2.482 35 K HA 0.482 4.789 4.320 -0.022 0.000 0.251 35 K C -1.122 175.494 176.600 0.027 0.000 0.936 35 K CA -0.708 55.602 56.287 0.037 0.000 0.791 35 K CB 1.588 34.103 32.500 0.025 0.000 1.213 35 K HN 0.661 nan 8.250 nan 0.000 0.428 36 N N 2.258 120.968 118.700 0.015 0.000 2.462 36 N HA 0.049 4.776 4.740 -0.022 0.000 0.242 36 N C 0.481 175.961 175.510 -0.050 0.000 1.010 36 N CA -0.147 52.892 53.050 -0.019 0.000 0.939 36 N CB 1.315 39.785 38.487 -0.027 0.000 1.127 36 N HN 0.639 nan 8.380 nan 0.000 0.509 37 T N -0.355 114.167 114.554 -0.054 0.000 2.951 37 T HA -0.028 4.309 4.350 -0.022 0.000 0.268 37 T C 0.719 175.347 174.700 -0.119 0.000 1.073 37 T CA 0.458 62.522 62.100 -0.060 0.000 1.134 37 T CB -0.129 68.721 68.868 -0.029 0.000 0.884 37 T HN 0.358 nan 8.240 nan 0.000 0.479 38 Q N 3.253 122.914 119.800 -0.231 0.000 2.414 38 Q HA 0.129 4.456 4.340 -0.022 0.000 0.288 38 Q C -0.284 175.507 176.000 -0.347 0.000 1.086 38 Q CA 0.301 55.830 55.803 -0.458 0.000 0.943 38 Q CB 0.039 28.109 28.738 -1.114 0.000 1.282 38 Q HN 0.683 nan 8.270 nan 0.000 0.438 39 D N 0.214 120.471 120.400 -0.239 0.000 3.139 39 D HA 0.313 4.939 4.640 -0.022 0.000 0.268 39 D C -0.603 175.747 176.300 0.084 0.000 1.322 39 D CA -0.434 53.530 54.000 -0.061 0.000 0.940 39 D CB -0.731 40.087 40.800 0.030 0.000 1.050 39 D HN 0.422 nan 8.370 nan 0.000 0.503 40 Y N -4.416 115.896 120.300 0.020 0.000 2.641 40 Y HA 0.598 5.134 4.550 -0.023 0.000 0.333 40 Y C -3.239 172.673 175.900 0.020 0.000 1.174 40 Y CA -3.129 54.983 58.100 0.019 0.000 1.057 40 Y CB 0.148 38.623 38.460 0.025 0.000 1.322 40 Y HN -0.255 nan 8.280 nan 0.000 0.457 41 P HA 0.328 nan 4.420 nan 0.000 0.271 41 P C -1.027 176.335 177.300 0.102 0.000 1.218 41 P CA -0.202 62.944 63.100 0.077 0.000 0.780 41 P CB 1.161 32.898 31.700 0.060 0.000 0.901 42 V N 3.045 122.976 119.914 0.030 0.000 2.789 42 V HA 0.356 4.463 4.120 -0.022 0.000 0.311 42 V C -0.437 175.665 176.094 0.013 0.000 1.073 42 V CA -0.758 61.569 62.300 0.046 0.000 0.921 42 V CB 2.090 33.927 31.823 0.024 0.000 1.009 42 V HN 0.336 nan 8.190 nan 0.000 0.426 43 L N 4.631 125.873 121.223 0.031 0.000 2.295 43 L HA 0.701 5.027 4.340 -0.022 0.000 0.285 43 L C -0.827 176.074 176.870 0.053 0.000 1.035 43 L CA 0.060 54.911 54.840 0.018 0.000 0.806 43 L CB 1.245 43.313 42.059 0.016 0.000 1.214 43 L HN 0.583 nan 8.230 nan 0.000 0.426 44 I N 4.255 124.872 120.570 0.079 0.000 2.406 44 I HA 0.436 4.592 4.170 -0.022 0.000 0.290 44 I C -0.698 175.491 176.117 0.120 0.000 0.999 44 I CA 0.016 61.385 61.300 0.114 0.000 1.124 44 I CB 1.664 39.762 38.000 0.164 0.000 1.289 44 I HN 0.719 nan 8.210 nan 0.000 0.441 45 Q N 5.917 125.779 119.800 0.103 0.000 2.310 45 Q HA 0.651 4.978 4.340 -0.022 0.000 0.270 45 Q C -1.769 174.294 176.000 0.106 0.000 1.025 45 Q CA -0.494 55.369 55.803 0.099 0.000 0.772 45 Q CB 1.487 30.276 28.738 0.085 0.000 1.253 45 Q HN 0.678 nan 8.270 nan 0.000 0.450 46 S N 3.556 119.316 115.700 0.099 0.000 2.532 46 S HA 0.778 5.235 4.470 -0.022 0.000 0.301 46 S C -0.782 173.863 174.600 0.076 0.000 1.083 46 S CA -0.734 57.525 58.200 0.098 0.000 1.025 46 S CB 1.808 65.058 63.200 0.082 0.000 1.056 46 S HN 0.668 nan 8.310 nan 0.000 0.494 47 R N 0.716 121.265 120.500 0.082 0.000 2.690 47 R HA 0.411 4.738 4.340 -0.022 0.000 0.269 47 R C -1.655 174.606 176.300 -0.065 0.000 1.037 47 R CA -0.689 55.382 56.100 -0.048 0.000 0.877 47 R CB 1.016 31.197 30.300 -0.198 0.000 1.255 47 R HN 0.457 nan 8.270 nan 0.000 0.467 48 I N 2.347 122.822 120.570 -0.159 0.000 2.428 48 I HA 0.373 4.529 4.170 -0.022 0.000 0.296 48 I C -0.405 175.555 176.117 -0.261 0.000 0.985 48 I CA -0.313 60.945 61.300 -0.069 0.000 1.260 48 I CB 0.693 38.696 38.000 0.005 0.000 1.389 48 I HN 0.526 nan 8.210 nan 0.000 0.484 49 Y N 2.376 122.752 120.300 0.126 0.000 2.633 49 Y HA 0.509 5.045 4.550 -0.023 0.000 0.339 49 Y C -0.019 175.993 175.900 0.187 0.000 1.045 49 Y CA -0.874 57.302 58.100 0.126 0.000 1.098 49 Y CB 1.702 40.212 38.460 0.084 0.000 1.296 49 Y HN 0.430 nan 8.280 nan 0.000 0.494 50 D N 0.250 120.860 120.400 0.350 0.000 2.896 50 D HA 0.192 4.819 4.640 -0.022 0.000 0.241 50 D C -0.277 176.182 176.300 0.265 0.000 1.188 50 D CA -0.292 53.885 54.000 0.294 0.000 0.879 50 D CB 1.889 42.810 40.800 0.201 0.000 1.553 50 D HN 0.777 nan 8.370 nan 0.000 0.515 51 E N 1.639 122.017 120.200 0.297 0.000 2.409 51 E HA -0.145 4.192 4.350 -0.022 0.000 0.198 51 E C 0.749 177.460 176.600 0.184 0.000 1.024 51 E CA 0.548 57.082 56.400 0.222 0.000 0.861 51 E CB 0.283 30.172 29.700 0.316 0.000 0.788 51 E HN 0.267 nan 8.360 nan 0.000 0.521 52 N N -0.021 118.788 118.700 0.182 0.000 2.220 52 N HA -0.014 4.713 4.740 -0.022 0.000 0.195 52 N C -0.531 175.046 175.510 0.112 0.000 1.123 52 N CA 0.202 53.337 53.050 0.141 0.000 0.874 52 N CB 0.506 39.078 38.487 0.142 0.000 0.995 52 N HN -0.167 nan 8.380 nan 0.000 0.498 53 K N 0.694 121.168 120.400 0.124 0.000 2.166 53 K HA 0.264 4.571 4.320 -0.022 0.000 0.245 53 K C -0.317 176.348 176.600 0.108 0.000 0.967 53 K CA -0.493 55.857 56.287 0.104 0.000 0.863 53 K CB 1.317 33.881 32.500 0.106 0.000 1.107 53 K HN 0.147 nan 8.250 nan 0.000 0.436 54 E N 1.620 121.871 120.200 0.085 0.000 2.383 54 E HA 0.011 4.348 4.350 -0.022 0.000 0.264 54 E C 0.756 177.426 176.600 0.117 0.000 1.050 54 E CA 0.118 56.566 56.400 0.082 0.000 0.896 54 E CB 0.882 30.616 29.700 0.057 0.000 0.982 54 E HN 0.328 nan 8.360 nan 0.000 0.424 55 K N 1.920 122.402 120.400 0.137 0.000 2.057 55 K HA -0.209 4.098 4.320 -0.022 0.000 0.207 55 K C 1.994 178.702 176.600 0.180 0.000 1.049 55 K CA 1.626 58.057 56.287 0.240 0.000 0.931 55 K CB -0.013 32.601 32.500 0.190 0.000 0.714 55 K HN 0.582 nan 8.250 nan 0.000 0.440 56 E N 1.577 121.841 120.200 0.106 0.000 2.153 56 E HA -0.112 4.224 4.350 -0.022 0.000 0.194 56 E C 0.332 176.959 176.600 0.043 0.000 0.988 56 E CA 0.843 57.285 56.400 0.070 0.000 0.811 56 E CB -0.111 29.619 29.700 0.049 0.000 0.746 56 E HN 0.145 nan 8.360 nan 0.000 0.466 57 S N 0.651 116.377 115.700 0.044 0.000 2.579 57 S HA 0.139 4.596 4.470 -0.022 0.000 0.275 57 S C -0.020 174.583 174.600 0.005 0.000 1.345 57 S CA -0.814 57.401 58.200 0.025 0.000 1.031 57 S CB 1.322 64.540 63.200 0.031 0.000 0.892 57 S HN 0.115 nan 8.310 nan 0.000 0.529 58 E N 0.872 121.071 120.200 -0.002 0.000 2.366 58 E HA 0.269 4.605 4.350 -0.022 0.000 0.266 58 E C -0.465 176.136 176.600 0.001 0.000 1.051 58 E CA -0.167 56.224 56.400 -0.015 0.000 0.884 58 E CB 0.590 30.282 29.700 -0.013 0.000 1.006 58 E HN 0.633 nan 8.360 nan 0.000 0.417 59 D N 2.731 123.132 120.400 0.002 0.000 2.210 59 D HA 0.145 4.771 4.640 -0.022 0.000 0.249 59 D C -1.625 174.723 176.300 0.080 0.000 1.062 59 D CA -1.915 52.123 54.000 0.065 0.000 0.891 59 D CB 1.457 42.309 40.800 0.087 0.000 1.186 59 D HN 0.152 nan 8.370 nan 0.000 0.432 60 P HA -0.139 nan 4.420 nan 0.000 0.218 60 P C 0.170 177.487 177.300 0.029 0.000 1.154 60 P CA 1.094 64.238 63.100 0.073 0.000 0.872 60 P CB 0.079 31.856 31.700 0.129 0.000 0.790 61 F N -0.919 119.044 119.950 0.021 0.000 2.389 61 F HA 0.291 4.805 4.527 -0.022 0.000 0.337 61 F C 0.820 176.593 175.800 -0.046 0.000 1.112 61 F CA -0.350 57.620 58.000 -0.050 0.000 1.192 61 F CB 0.811 39.740 39.000 -0.119 0.000 1.185 61 F HN -0.284 nan 8.300 nan 0.000 0.552 62 V N 1.231 121.201 119.914 0.094 0.000 3.049 62 V HA 0.836 4.943 4.120 -0.022 0.000 0.309 62 V C -1.369 174.769 176.094 0.072 0.000 1.148 62 V CA -0.897 61.436 62.300 0.055 0.000 0.990 62 V CB 1.469 33.297 31.823 0.007 0.000 1.039 62 V HN 0.506 nan 8.190 nan 0.000 0.430 63 V N 1.658 121.603 119.914 0.053 0.000 2.881 63 V HA 0.869 4.975 4.120 -0.022 0.000 0.316 63 V C 0.191 176.300 176.094 0.026 0.000 1.070 63 V CA -0.384 61.946 62.300 0.050 0.000 0.976 63 V CB 1.867 33.720 31.823 0.050 0.000 1.038 63 V HN 1.122 nan 8.190 nan 0.000 0.446 64 T N 2.921 117.481 114.554 0.010 0.000 3.032 64 T HA 0.522 4.859 4.350 -0.022 0.000 0.312 64 T C -2.972 171.695 174.700 -0.056 0.000 1.078 64 T CA -0.820 61.272 62.100 -0.013 0.000 1.028 64 T CB 2.406 71.265 68.868 -0.015 0.000 1.091 64 T HN 0.510 nan 8.240 nan 0.000 0.457 65 P HA 0.327 nan 4.420 nan 0.000 0.282 65 P C -2.003 175.318 177.300 0.035 0.000 1.249 65 P CA -1.630 61.458 63.100 -0.020 0.000 0.806 65 P CB 0.524 32.211 31.700 -0.021 0.000 0.984 66 P HA 0.065 nan 4.420 nan 0.000 0.241 66 P C -0.281 177.073 177.300 0.090 0.000 1.191 66 P CA 0.947 64.082 63.100 0.059 0.000 0.771 66 P CB 0.514 32.238 31.700 0.041 0.000 0.929 67 L N 0.012 121.309 121.223 0.125 0.000 2.516 67 L HA 0.516 4.843 4.340 -0.022 0.000 0.267 67 L C -1.681 175.341 176.870 0.252 0.000 0.957 67 L CA -0.902 54.025 54.840 0.146 0.000 0.860 67 L CB 1.755 43.874 42.059 0.099 0.000 1.265 67 L HN -0.163 nan 8.230 nan 0.000 0.403 68 F N 4.686 124.654 119.950 0.030 0.000 2.623 68 F HA 0.438 4.952 4.527 -0.021 0.000 0.323 68 F C -0.583 175.235 175.800 0.030 0.000 1.158 68 F CA -0.621 57.396 58.000 0.028 0.000 1.030 68 F CB 1.401 40.417 39.000 0.027 0.000 1.280 68 F HN 0.527 nan 8.300 nan 0.000 0.474 69 R N 6.147 126.257 120.500 -0.649 0.000 2.254 69 R HA 0.609 4.936 4.340 -0.022 0.000 0.318 69 R C -2.024 173.829 176.300 -0.746 0.000 1.031 69 R CA -0.527 55.282 56.100 -0.485 0.000 0.905 69 R CB 1.171 31.282 30.300 -0.315 0.000 1.050 69 R HN 0.743 nan 8.270 nan 0.000 0.456 70 L N 4.598 125.627 121.223 -0.322 0.000 2.333 70 L HA 0.370 4.696 4.340 -0.022 0.000 0.280 70 L C -0.726 176.095 176.870 -0.081 0.000 1.004 70 L CA -0.435 54.308 54.840 -0.161 0.000 0.820 70 L CB 1.605 43.695 42.059 0.052 0.000 1.247 70 L HN 0.648 nan 8.230 nan 0.000 0.416 71 D N 2.693 123.060 120.400 -0.056 0.000 2.398 71 D HA 0.369 4.996 4.640 -0.022 0.000 0.247 71 D C -0.103 176.186 176.300 -0.019 0.000 1.227 71 D CA 0.214 54.197 54.000 -0.028 0.000 0.980 71 D CB 1.088 41.880 40.800 -0.014 0.000 1.106 71 D HN 0.760 nan 8.370 nan 0.000 0.493 72 A N 1.134 123.946 122.820 -0.014 0.000 2.580 72 A HA -0.025 4.282 4.320 -0.022 0.000 0.244 72 A C 0.903 178.470 177.584 -0.027 0.000 1.045 72 A CA 0.343 52.360 52.037 -0.034 0.000 0.761 72 A CB -0.087 18.913 19.000 -0.001 0.000 0.962 72 A HN 0.592 nan 8.150 nan 0.000 0.512 73 K N -0.357 120.014 120.400 -0.048 0.000 3.529 73 K HA -0.152 4.154 4.320 -0.022 0.000 0.313 73 K C 0.216 176.814 176.600 -0.002 0.000 1.316 73 K CA 1.526 57.798 56.287 -0.026 0.000 0.988 73 K CB -1.134 31.358 32.500 -0.014 0.000 1.252 73 K HN 0.892 nan 8.250 nan 0.000 0.438 74 Q N 1.042 120.847 119.800 0.008 0.000 2.368 74 Q HA 0.138 4.464 4.340 -0.022 0.000 0.237 74 Q C 0.825 176.857 176.000 0.053 0.000 0.987 74 Q CA 0.377 56.203 55.803 0.037 0.000 0.896 74 Q CB 1.012 29.782 28.738 0.054 0.000 1.241 74 Q HN 0.304 nan 8.270 nan 0.000 0.485 75 Q N 1.117 120.958 119.800 0.067 0.000 2.458 75 Q HA 0.599 4.926 4.340 -0.022 0.000 0.282 75 Q C -1.326 174.730 176.000 0.093 0.000 1.106 75 Q CA -0.882 54.964 55.803 0.072 0.000 0.814 75 Q CB 2.031 30.793 28.738 0.041 0.000 1.425 75 Q HN 0.529 nan 8.270 nan 0.000 0.437 76 N N -0.712 118.032 118.700 0.073 0.000 2.329 76 N HA 0.425 5.151 4.740 -0.022 0.000 0.282 76 N C -1.700 173.781 175.510 -0.048 0.000 1.198 76 N CA -0.345 52.706 53.050 0.002 0.000 0.790 76 N CB 2.450 40.915 38.487 -0.036 0.000 1.579 76 N HN 0.567 nan 8.380 nan 0.000 0.475 77 S N 1.215 116.861 115.700 -0.090 0.000 2.499 77 S HA 0.522 4.979 4.470 -0.022 0.000 0.279 77 S C -0.273 174.265 174.600 -0.103 0.000 1.219 77 S CA -0.630 57.527 58.200 -0.073 0.000 1.062 77 S CB 0.231 63.395 63.200 -0.060 0.000 0.978 77 S HN 0.337 nan 8.310 nan 0.000 0.489 78 L N 3.067 124.256 121.223 -0.057 0.000 2.344 78 L HA 0.575 4.901 4.340 -0.022 0.000 0.272 78 L C 0.342 177.201 176.870 -0.018 0.000 1.035 78 L CA -0.731 54.081 54.840 -0.046 0.000 0.807 78 L CB 1.003 43.058 42.059 -0.007 0.000 1.237 78 L HN 0.441 nan 8.230 nan 0.000 0.442 79 R N 2.385 122.881 120.500 -0.007 0.000 2.337 79 R HA 0.540 4.867 4.340 -0.022 0.000 0.319 79 R C -1.029 175.311 176.300 0.066 0.000 0.954 79 R CA -0.400 55.711 56.100 0.018 0.000 0.840 79 R CB 1.430 31.728 30.300 -0.003 0.000 1.164 79 R HN 0.484 nan 8.270 nan 0.000 0.472 80 I N 2.454 123.101 120.570 0.128 0.000 2.342 80 I HA 0.457 4.614 4.170 -0.022 0.000 0.291 80 I C 0.063 176.370 176.117 0.316 0.000 1.010 80 I CA -0.340 61.102 61.300 0.235 0.000 1.308 80 I CB 1.677 39.875 38.000 0.330 0.000 1.400 80 I HN 0.582 nan 8.210 nan 0.000 0.488 81 A N 5.984 128.921 122.820 0.195 0.000 2.422 81 A HA 0.409 4.715 4.320 -0.022 0.000 0.302 81 A C -0.701 176.716 177.584 -0.278 0.000 1.041 81 A CA -0.611 51.478 52.037 0.087 0.000 0.708 81 A CB 1.567 20.587 19.000 0.033 0.000 1.257 81 A HN 0.713 nan 8.150 nan 0.000 0.414 82 Q N 2.187 121.674 119.800 -0.521 0.000 2.344 82 Q HA 0.473 4.799 4.340 -0.022 0.000 0.253 82 Q C 0.033 175.807 176.000 -0.376 0.000 1.050 82 Q CA -0.176 55.059 55.803 -0.946 0.000 0.912 82 Q CB 0.618 28.789 28.738 -0.945 0.000 1.258 82 Q HN 0.882 nan 8.270 nan 0.000 0.443 83 A N 4.201 126.844 122.820 -0.295 0.000 3.056 83 A HA 0.396 4.703 4.320 -0.022 0.000 0.274 83 A C 0.936 178.444 177.584 -0.127 0.000 1.661 83 A CA 0.150 52.097 52.037 -0.149 0.000 1.363 83 A CB -0.789 18.150 19.000 -0.103 0.000 1.139 83 A HN 1.056 nan 8.150 nan 0.000 0.598 84 G N 1.631 110.361 108.800 -0.117 0.000 2.332 84 G HA2 -0.017 3.930 3.960 -0.022 0.000 0.277 84 G HA3 -0.017 3.930 3.960 -0.022 0.000 0.277 84 G C 0.677 175.514 174.900 -0.106 0.000 0.884 84 G CA 0.519 45.567 45.100 -0.087 0.000 1.251 84 G HN 1.345 nan 8.290 nan 0.000 0.462 85 G N -1.649 107.077 108.800 -0.123 0.000 2.621 85 G HA2 0.529 4.476 3.960 -0.022 0.000 0.271 85 G HA3 0.529 4.476 3.960 -0.022 0.000 0.271 85 G C -0.049 174.648 174.900 -0.338 0.000 1.236 85 G CA 0.049 44.993 45.100 -0.259 0.000 0.958 85 G HN 1.076 nan 8.290 nan 0.000 0.512 86 V N 0.380 119.982 119.914 -0.521 0.000 2.384 86 V HA 0.695 4.802 4.120 -0.022 0.000 0.287 86 V C -1.203 174.547 176.094 -0.573 0.000 1.020 86 V CA -0.663 61.406 62.300 -0.384 0.000 0.850 86 V CB 0.438 32.142 31.823 -0.198 0.000 0.987 86 V HN 0.480 nan 8.190 nan 0.000 0.436 87 F N 5.758 125.716 119.950 0.012 0.000 2.576 87 F HA 0.633 5.147 4.527 -0.022 0.000 0.313 87 F C -2.005 173.795 175.800 -0.001 0.000 1.078 87 F CA -2.198 55.812 58.000 0.016 0.000 0.921 87 F CB 1.980 41.005 39.000 0.043 0.000 1.232 87 F HN 0.377 nan 8.300 nan 0.000 0.459 88 P HA 0.175 nan 4.420 nan 0.000 0.268 88 P C 0.221 177.556 177.300 0.058 0.000 1.205 88 P CA -0.329 62.821 63.100 0.084 0.000 0.771 88 P CB 0.756 32.484 31.700 0.046 0.000 0.858 89 R N 2.007 122.519 120.500 0.020 0.000 2.210 89 R HA -0.026 4.300 4.340 -0.022 0.000 0.203 89 R C 1.174 177.445 176.300 -0.049 0.000 1.010 89 R CA 1.036 57.134 56.100 -0.003 0.000 1.008 89 R CB -0.587 29.713 30.300 0.000 0.000 0.923 89 R HN 0.633 nan 8.270 nan 0.000 0.469 90 D N 1.149 121.512 120.400 -0.061 0.000 2.240 90 D HA -0.073 4.554 4.640 -0.022 0.000 0.206 90 D C 0.563 176.761 176.300 -0.170 0.000 0.963 90 D CA 0.538 54.479 54.000 -0.098 0.000 0.863 90 D CB 0.243 40.998 40.800 -0.075 0.000 0.973 90 D HN 0.229 nan 8.370 nan 0.000 0.501 91 K N 0.084 120.385 120.400 -0.165 0.000 2.395 91 K HA 0.440 4.747 4.320 -0.022 0.000 0.245 91 K C -0.431 176.043 176.600 -0.212 0.000 1.017 91 K CA -0.837 55.305 56.287 -0.242 0.000 0.852 91 K CB 2.082 34.453 32.500 -0.215 0.000 1.311 91 K HN -0.248 nan 8.250 nan 0.000 0.452 92 E N 0.619 120.669 120.200 -0.250 0.000 2.408 92 E HA 0.110 4.447 4.350 -0.022 0.000 0.259 92 E C -0.689 175.927 176.600 0.027 0.000 1.110 92 E CA 0.006 56.345 56.400 -0.103 0.000 0.929 92 E CB 1.168 30.888 29.700 0.033 0.000 0.971 92 E HN 0.412 nan 8.360 nan 0.000 0.438 93 S N 1.125 116.819 115.700 -0.010 0.000 2.513 93 S HA 0.386 4.842 4.470 -0.022 0.000 0.299 93 S C -1.219 173.254 174.600 -0.211 0.000 1.087 93 S CA -0.724 57.472 58.200 -0.007 0.000 1.012 93 S CB 1.063 64.181 63.200 -0.136 0.000 1.044 93 S HN 0.302 nan 8.310 nan 0.000 0.485 94 L N 3.554 124.612 121.223 -0.274 0.000 2.282 94 L HA 0.697 5.023 4.340 -0.022 0.000 0.288 94 L C -0.546 176.051 176.870 -0.456 0.000 1.033 94 L CA 0.031 54.471 54.840 -0.668 0.000 0.807 94 L CB 0.634 42.053 42.059 -1.068 0.000 1.209 94 L HN 0.429 nan 8.230 nan 0.000 0.423 95 K N 3.313 123.370 120.400 -0.571 0.000 2.346 95 K HA 0.702 5.008 4.320 -0.022 0.000 0.238 95 K C -1.900 174.399 176.600 -0.503 0.000 1.039 95 K CA -0.109 55.944 56.287 -0.390 0.000 0.861 95 K CB 1.373 33.581 32.500 -0.488 0.000 1.278 95 K HN 0.538 nan 8.250 nan 0.000 0.460 96 W N 1.835 123.076 121.300 -0.099 0.000 2.715 96 W HA 0.404 5.050 4.660 -0.023 0.000 0.331 96 W C -1.200 175.339 176.519 0.034 0.000 1.031 96 W CA -0.659 56.668 57.345 -0.030 0.000 1.237 96 W CB 1.066 30.543 29.460 0.029 0.000 1.378 96 W HN 0.234 nan 8.180 nan 0.000 0.454 97 L N 4.782 126.142 121.223 0.227 0.000 2.260 97 L HA 0.706 5.032 4.340 -0.022 0.000 0.289 97 L C -0.780 176.226 176.870 0.227 0.000 1.057 97 L CA -0.131 54.817 54.840 0.181 0.000 0.811 97 L CB 0.133 42.247 42.059 0.091 0.000 1.184 97 L HN 0.464 nan 8.230 nan 0.000 0.429 98 c N 4.492 123.244 118.600 0.255 0.000 2.379 98 c HA 0.737 5.293 4.570 -0.022 0.000 0.323 98 c C -0.242 173.948 174.090 0.167 0.000 1.262 98 c CA -0.862 55.593 56.329 0.210 0.000 1.581 98 c CB 1.295 43.944 42.510 0.231 0.000 2.221 98 c HN 0.631 nan 8.230 nan 0.000 0.497 99 V N 3.596 123.581 119.914 0.119 0.000 2.380 99 V HA 0.389 4.496 4.120 -0.022 0.000 0.286 99 V C -0.166 175.978 176.094 0.083 0.000 1.015 99 V CA -0.508 61.854 62.300 0.103 0.000 0.834 99 V CB 1.309 33.188 31.823 0.092 0.000 1.009 99 V HN 0.834 nan 8.190 nan 0.000 0.428 100 K N 3.342 123.792 120.400 0.084 0.000 2.213 100 K HA 0.695 5.002 4.320 -0.022 0.000 0.270 100 K C 0.371 177.012 176.600 0.067 0.000 1.002 100 K CA -0.270 56.056 56.287 0.065 0.000 0.868 100 K CB 1.469 34.005 32.500 0.060 0.000 1.093 100 K HN 0.819 nan 8.250 nan 0.000 0.454 101 G N 4.249 113.087 108.800 0.063 0.000 2.400 101 G HA2 0.600 4.547 3.960 -0.022 0.000 0.301 101 G HA3 0.600 4.547 3.960 -0.022 0.000 0.301 101 G C -0.541 174.397 174.900 0.063 0.000 1.154 101 G CA -0.756 44.386 45.100 0.068 0.000 0.852 101 G HN 0.747 nan 8.290 nan 0.000 0.511 102 I N -1.306 119.301 120.570 0.061 0.000 3.006 102 I HA 0.566 4.723 4.170 -0.022 0.000 0.306 102 I C -2.681 173.471 176.117 0.058 0.000 1.250 102 I CA -2.998 58.331 61.300 0.049 0.000 0.996 102 I CB 2.584 40.601 38.000 0.029 0.000 1.261 102 I HN 0.252 nan 8.210 nan 0.000 0.442 103 P HA 0.163 nan 4.420 nan 0.000 0.261 103 P C -2.570 174.758 177.300 0.047 0.000 1.173 103 P CA -0.363 62.773 63.100 0.059 0.000 0.760 103 P CB -0.520 31.191 31.700 0.019 0.000 0.783 104 P HA 0.341 nan 4.420 nan 0.000 0.277 104 P C -0.056 177.261 177.300 0.028 0.000 1.240 104 P CA -0.243 62.876 63.100 0.031 0.000 0.798 104 P CB 0.676 32.391 31.700 0.025 0.000 0.979 127 G N 3.040 111.850 108.800 0.018 0.000 2.343 127 G HA2 0.498 4.445 3.960 -0.022 0.000 0.289 127 G HA3 0.498 4.445 3.960 -0.022 0.000 0.289 127 G C -1.540 173.386 174.900 0.045 0.000 1.295 127 G CA 0.039 45.154 45.100 0.026 0.000 0.869 127 G HN 1.119 nan 8.290 nan 0.000 0.522 128 V N 0.313 120.261 119.914 0.057 0.000 2.539 128 V HA 0.679 4.786 4.120 -0.022 0.000 0.292 128 V C -0.289 175.904 176.094 0.165 0.000 1.045 128 V CA -0.537 61.812 62.300 0.082 0.000 0.945 128 V CB 1.454 33.314 31.823 0.062 0.000 0.993 128 V HN 0.753 nan 8.190 nan 0.000 0.464 129 F N 3.966 123.898 119.950 -0.030 0.000 2.427 129 F HA 0.706 5.233 4.527 -0.001 0.000 0.348 129 F C -0.631 175.136 175.800 -0.055 0.000 1.125 129 F CA -0.835 57.145 58.000 -0.034 0.000 0.989 129 F CB 1.506 40.485 39.000 -0.035 0.000 1.165 129 F HN 0.317 nan 8.300 nan 0.000 0.442 130 V N 5.787 125.846 119.914 0.241 0.000 2.483 130 V HA 0.347 4.454 4.120 -0.022 0.000 0.295 130 V C -0.645 175.360 176.094 -0.148 0.000 1.035 130 V CA -0.576 61.667 62.300 -0.095 0.000 0.896 130 V CB 1.731 33.504 31.823 -0.083 0.000 0.986 130 V HN 0.709 nan 8.190 nan 0.000 0.447 131 Q N 3.323 122.893 119.800 -0.383 0.000 2.327 131 Q HA 0.523 4.850 4.340 -0.022 0.000 0.270 131 Q C -1.648 174.155 176.000 -0.329 0.000 1.022 131 Q CA -0.338 55.312 55.803 -0.255 0.000 0.773 131 Q CB 2.199 30.741 28.738 -0.327 0.000 1.251 131 Q HN 0.658 nan 8.270 nan 0.000 0.457 132 F N 1.410 121.332 119.950 -0.047 0.000 2.405 132 F HA 0.509 5.021 4.527 -0.026 0.000 0.355 132 F C 0.357 176.161 175.800 0.007 0.000 1.121 132 F CA -0.708 57.270 58.000 -0.037 0.000 1.112 132 F CB 1.326 40.330 39.000 0.006 0.000 1.126 132 F HN 0.466 nan 8.300 nan 0.000 0.481 133 A N 5.796 128.685 122.820 0.115 0.000 2.277 133 A HA 0.677 4.984 4.320 -0.022 0.000 0.318 133 A C -0.465 177.158 177.584 0.065 0.000 1.339 133 A CA -0.566 51.517 52.037 0.076 0.000 0.875 133 A CB -0.155 18.857 19.000 0.020 0.000 1.158 133 A HN 0.746 nan 8.150 nan 0.000 0.514 134 I N 2.464 123.075 120.570 0.069 0.000 2.337 134 I HA 0.092 4.249 4.170 -0.022 0.000 0.291 134 I C 0.330 176.456 176.117 0.016 0.000 1.046 134 I CA -0.190 61.123 61.300 0.023 0.000 1.324 134 I CB 0.833 38.850 38.000 0.028 0.000 1.409 134 I HN 0.643 nan 8.210 nan 0.000 0.494 135 N N 5.720 124.414 118.700 -0.009 0.000 2.558 135 N HA 0.111 4.837 4.740 -0.022 0.000 0.233 135 N C -0.642 174.859 175.510 -0.014 0.000 1.038 135 N CA -0.326 52.718 53.050 -0.009 0.000 0.934 135 N CB 0.333 38.800 38.487 -0.035 0.000 1.175 135 N HN 0.415 nan 8.380 nan 0.000 0.512 136 N N 3.483 122.194 118.700 0.018 0.000 2.439 136 N HA 0.257 4.983 4.740 -0.022 0.000 0.249 136 N C -1.354 174.193 175.510 0.062 0.000 1.003 136 N CA -0.349 52.721 53.050 0.032 0.000 0.942 136 N CB 0.191 38.705 38.487 0.046 0.000 1.115 136 N HN 0.351 nan 8.380 nan 0.000 0.505 137 c N 4.195 122.836 118.600 0.069 0.000 2.411 137 c HA 0.641 5.198 4.570 -0.022 0.000 0.330 137 c C 0.528 174.767 174.090 0.249 0.000 1.224 137 c CA -1.064 55.361 56.329 0.159 0.000 1.770 137 c CB -0.114 42.466 42.510 0.117 0.000 2.297 137 c HN 0.728 nan 8.230 nan 0.000 0.507 138 I N 1.645 122.376 120.570 0.268 0.000 2.689 138 I HA 0.438 4.595 4.170 -0.022 0.000 0.299 138 I C -0.504 175.649 176.117 0.060 0.000 1.059 138 I CA -0.504 60.901 61.300 0.174 0.000 1.055 138 I CB 1.288 39.330 38.000 0.069 0.000 1.243 138 I HN 0.617 nan 8.210 nan 0.000 0.425 139 K N 5.722 125.986 120.400 -0.226 0.000 2.379 139 K HA 0.258 4.564 4.320 -0.022 0.000 0.284 139 K C -1.007 175.307 176.600 -0.476 0.000 1.044 139 K CA -0.335 55.523 56.287 -0.716 0.000 0.974 139 K CB 0.791 32.829 32.500 -0.770 0.000 0.962 139 K HN 0.340 nan 8.250 nan 0.000 0.474 140 L N 5.577 126.475 121.223 -0.542 0.000 2.264 140 L HA 0.232 4.559 4.340 -0.022 0.000 0.287 140 L C -1.332 175.229 176.870 -0.515 0.000 1.039 140 L CA -0.595 53.995 54.840 -0.416 0.000 0.829 140 L CB 0.702 42.531 42.059 -0.383 0.000 1.211 140 L HN 0.406 nan 8.230 nan 0.000 0.427 141 L N 6.580 127.568 121.223 -0.392 0.000 2.264 141 L HA 0.386 4.713 4.340 -0.022 0.000 0.287 141 L C -0.490 176.227 176.870 -0.256 0.000 1.039 141 L CA -0.146 54.468 54.840 -0.378 0.000 0.829 141 L CB 1.421 43.310 42.059 -0.282 0.000 1.211 141 L HN 0.280 nan 8.230 nan 0.000 0.427 142 V N 5.918 125.638 119.914 -0.324 0.000 2.372 142 V HA 0.352 4.459 4.120 -0.022 0.000 0.261 142 V C 0.583 176.585 176.094 -0.153 0.000 1.055 142 V CA -0.543 61.596 62.300 -0.267 0.000 0.930 142 V CB 0.549 32.053 31.823 -0.531 0.000 1.031 142 V HN 0.616 nan 8.190 nan 0.000 0.479 143 R N 6.707 127.172 120.500 -0.058 0.000 2.239 143 R HA 0.397 4.724 4.340 -0.022 0.000 0.332 143 R C -2.718 173.563 176.300 -0.031 0.000 0.988 143 R CA -1.953 54.115 56.100 -0.054 0.000 0.859 143 R CB 1.390 31.687 30.300 -0.006 0.000 1.148 143 R HN 0.403 nan 8.270 nan 0.000 0.482 144 P HA 0.020 nan 4.420 nan 0.000 0.265 144 P C -0.506 176.778 177.300 -0.027 0.000 1.193 144 P CA 0.312 63.392 63.100 -0.034 0.000 0.765 144 P CB 0.637 32.299 31.700 -0.063 0.000 0.823 145 N N 1.281 119.982 118.700 0.001 0.000 2.396 145 N HA -0.126 4.601 4.740 -0.022 0.000 0.180 145 N C 0.461 175.976 175.510 0.008 0.000 1.028 145 N CA 0.509 53.565 53.050 0.010 0.000 0.893 145 N CB -0.236 38.261 38.487 0.016 0.000 0.967 145 N HN 0.521 nan 8.380 nan 0.000 0.440 146 E N 0.749 120.946 120.200 -0.004 0.000 2.381 146 E HA 0.056 4.393 4.350 -0.022 0.000 0.198 146 E C -0.630 175.959 176.600 -0.018 0.000 1.204 146 E CA 0.448 56.844 56.400 -0.006 0.000 0.998 146 E CB -0.102 29.590 29.700 -0.012 0.000 1.080 146 E HN 0.331 nan 8.360 nan 0.000 0.481 147 L N 1.637 122.852 121.223 -0.013 0.000 2.457 147 L HA 0.339 4.666 4.340 -0.022 0.000 0.266 147 L C -0.741 176.194 176.870 0.108 0.000 0.979 147 L CA -1.035 53.791 54.840 -0.023 0.000 0.857 147 L CB 1.324 43.263 42.059 -0.200 0.000 1.213 147 L HN 0.006 nan 8.230 nan 0.000 0.418 148 K N 1.924 122.419 120.400 0.158 0.000 2.098 148 K HA 0.904 5.210 4.320 -0.022 0.000 0.258 148 K C 0.422 177.219 176.600 0.328 0.000 0.973 148 K CA -0.326 56.081 56.287 0.201 0.000 0.898 148 K CB 1.410 33.992 32.500 0.138 0.000 1.057 148 K HN 0.595 nan 8.250 nan 0.000 0.447 149 G N 0.266 109.215 108.800 0.249 0.000 2.728 149 G HA2 -0.000 3.946 3.960 -0.022 0.000 0.294 149 G HA3 -0.000 3.946 3.960 -0.022 0.000 0.294 149 G C -0.651 174.308 174.900 0.098 0.000 1.342 149 G CA -0.451 44.781 45.100 0.220 0.000 0.866 149 G HN 1.211 nan 8.290 nan 0.000 0.534 150 T N -2.560 111.915 114.554 -0.132 0.000 2.883 150 T HA 0.762 5.099 4.350 -0.022 0.000 0.296 150 T C -1.724 172.556 174.700 -0.700 0.000 1.117 150 T CA -0.782 61.043 62.100 -0.458 0.000 1.006 150 T CB 2.446 71.215 68.868 -0.164 0.000 1.191 150 T HN 0.367 nan 8.240 nan 0.000 0.508 151 P HA -0.114 nan 4.420 nan 0.000 0.216 151 P C 1.547 178.818 177.300 -0.049 0.000 1.157 151 P CA 0.972 63.840 63.100 -0.388 0.000 0.880 151 P CB -0.261 31.337 31.700 -0.170 0.000 0.791 152 I N -0.551 119.997 120.570 -0.037 0.000 2.121 152 I HA -0.317 3.840 4.170 -0.022 0.000 0.243 152 I C 2.087 178.239 176.117 0.059 0.000 1.047 152 I CA 1.859 63.183 61.300 0.040 0.000 1.308 152 I CB -1.278 36.730 38.000 0.014 0.000 1.015 152 I HN 0.057 nan 8.210 nan 0.000 0.410 153 Q N -1.212 118.596 119.800 0.013 0.000 2.515 153 Q HA -0.015 4.312 4.340 -0.022 0.000 0.214 153 Q C 0.949 176.776 176.000 -0.288 0.000 0.971 153 Q CA 0.666 56.402 55.803 -0.110 0.000 0.952 153 Q CB 0.030 28.652 28.738 -0.193 0.000 0.999 153 Q HN 0.503 nan 8.270 nan 0.000 0.524 154 F N -2.003 117.930 119.950 -0.028 0.000 2.817 154 F HA 0.336 4.849 4.527 -0.022 0.000 0.333 154 F C 1.778 177.583 175.800 0.009 0.000 1.085 154 F CA -0.064 57.937 58.000 0.002 0.000 1.170 154 F CB 0.178 39.195 39.000 0.029 0.000 1.066 154 F HN -0.003 nan 8.300 nan 0.000 0.564 155 A N 0.609 123.534 122.820 0.176 0.000 1.997 155 A HA -0.306 4.001 4.320 -0.022 0.000 0.221 155 A C 2.083 179.678 177.584 0.017 0.000 1.172 155 A CA 2.415 54.567 52.037 0.191 0.000 0.645 155 A CB -0.615 18.567 19.000 0.304 0.000 0.813 155 A HN 0.399 nan 8.150 nan 0.000 0.454 156 E N 0.834 120.822 120.200 -0.352 0.000 2.153 156 E HA -0.179 4.158 4.350 -0.022 0.000 0.194 156 E C 1.319 177.940 176.600 0.035 0.000 0.988 156 E CA 1.731 57.834 56.400 -0.494 0.000 0.811 156 E CB -0.383 29.130 29.700 -0.312 0.000 0.746 156 E HN 0.543 nan 8.360 nan 0.000 0.466 157 N N 0.237 118.978 118.700 0.068 0.000 2.515 157 N HA 0.019 4.746 4.740 -0.022 0.000 0.185 157 N C -0.155 175.379 175.510 0.040 0.000 1.109 157 N CA 0.239 53.340 53.050 0.085 0.000 0.903 157 N CB -0.133 38.435 38.487 0.134 0.000 0.969 157 N HN 0.262 nan 8.380 nan 0.000 0.450 158 L N 1.211 122.433 121.223 -0.002 0.000 2.490 158 L HA 0.033 4.360 4.340 -0.022 0.000 0.274 158 L C 0.704 177.424 176.870 -0.250 0.000 1.201 158 L CA 0.122 54.784 54.840 -0.297 0.000 0.869 158 L CB 0.284 41.927 42.059 -0.693 0.000 1.123 158 L HN 0.121 nan 8.230 nan 0.000 0.484 159 S N 1.589 117.034 115.700 -0.424 0.000 2.568 159 S HA 0.723 5.179 4.470 -0.022 0.000 0.293 159 S C -1.364 172.909 174.600 -0.545 0.000 1.089 159 S CA -0.884 57.174 58.200 -0.238 0.000 0.945 159 S CB 1.671 64.836 63.200 -0.058 0.000 1.077 159 S HN 0.459 nan 8.310 nan 0.000 0.485 160 W N 0.472 121.748 121.300 -0.040 0.000 2.882 160 W HA 0.813 5.459 4.660 -0.023 0.000 0.345 160 W C -0.104 176.403 176.519 -0.021 0.000 1.125 160 W CA -0.601 56.714 57.345 -0.051 0.000 1.167 160 W CB 1.942 31.367 29.460 -0.057 0.000 1.431 160 W HN 0.886 nan 8.180 nan 0.000 0.543 161 K N 0.653 121.175 120.400 0.204 0.000 2.578 161 K HA 0.605 4.911 4.320 -0.022 0.000 0.269 161 K C -2.126 174.517 176.600 0.072 0.000 0.941 161 K CA -0.637 55.712 56.287 0.103 0.000 0.847 161 K CB 2.030 34.553 32.500 0.038 0.000 1.397 161 K HN 0.305 nan 8.250 nan 0.000 0.422 162 V N 2.370 122.322 119.914 0.064 0.000 2.540 162 V HA 0.539 4.645 4.120 -0.022 0.000 0.302 162 V C -1.097 175.020 176.094 0.038 0.000 1.035 162 V CA -0.654 61.677 62.300 0.051 0.000 0.873 162 V CB 1.765 33.646 31.823 0.098 0.000 0.992 162 V HN 0.743 nan 8.190 nan 0.000 0.428 163 D N 2.489 122.901 120.400 0.020 0.000 2.990 163 D HA 0.490 5.117 4.640 -0.022 0.000 0.227 163 D C 0.713 177.012 176.300 -0.002 0.000 1.249 163 D CA 0.402 54.404 54.000 0.004 0.000 0.891 163 D CB 2.046 42.836 40.800 -0.016 0.000 1.647 163 D HN 0.884 nan 8.370 nan 0.000 0.530 164 G N 1.659 110.459 108.800 0.000 0.000 2.449 164 G HA2 -0.066 3.881 3.960 -0.022 0.000 0.304 164 G HA3 -0.066 3.881 3.960 -0.022 0.000 0.304 164 G C 1.044 175.947 174.900 0.005 0.000 0.962 164 G CA 1.181 46.279 45.100 -0.003 0.000 0.943 164 G HN 1.403 nan 8.290 nan 0.000 0.514 165 G N -1.723 107.091 108.800 0.024 0.000 2.198 165 G HA2 -0.274 3.673 3.960 -0.022 0.000 0.260 165 G HA3 -0.274 3.673 3.960 -0.022 0.000 0.260 165 G C 0.215 175.140 174.900 0.041 0.000 1.025 165 G CA 1.118 46.243 45.100 0.043 0.000 0.769 165 G HN 1.010 nan 8.290 nan 0.000 0.507 166 K N -0.924 119.489 120.400 0.021 0.000 2.318 166 K HA 0.665 4.972 4.320 -0.022 0.000 0.249 166 K C -0.560 176.052 176.600 0.020 0.000 0.942 166 K CA -1.210 55.085 56.287 0.014 0.000 0.808 166 K CB 2.317 34.793 32.500 -0.040 0.000 1.189 166 K HN 0.103 nan 8.250 nan 0.000 0.428 167 L N 3.895 125.148 121.223 0.050 0.000 2.265 167 L HA 0.402 4.728 4.340 -0.022 0.000 0.288 167 L C -1.016 175.971 176.870 0.195 0.000 1.058 167 L CA 0.025 54.889 54.840 0.039 0.000 0.809 167 L CB 0.336 42.314 42.059 -0.135 0.000 1.179 167 L HN 0.502 nan 8.230 nan 0.000 0.429 168 I N 5.498 126.144 120.570 0.127 0.000 2.354 168 I HA 0.553 4.710 4.170 -0.022 0.000 0.292 168 I C 0.010 176.094 176.117 -0.056 0.000 0.989 168 I CA -0.661 60.662 61.300 0.039 0.000 1.188 168 I CB 1.657 39.627 38.000 -0.050 0.000 1.342 168 I HN 0.765 nan 8.210 nan 0.000 0.457 169 A N 5.139 127.833 122.820 -0.209 0.000 2.288 169 A HA 0.589 4.895 4.320 -0.022 0.000 0.320 169 A C -0.461 176.860 177.584 -0.438 0.000 1.217 169 A CA -0.454 51.144 52.037 -0.731 0.000 0.840 169 A CB 1.031 19.481 19.000 -0.916 0.000 1.179 169 A HN 0.711 nan 8.150 nan 0.000 0.504 170 E N 2.179 122.091 120.200 -0.480 0.000 2.175 170 E HA 0.396 4.732 4.350 -0.022 0.000 0.278 170 E C -0.859 175.566 176.600 -0.292 0.000 0.969 170 E CA -0.365 55.864 56.400 -0.286 0.000 0.796 170 E CB 0.914 30.487 29.700 -0.212 0.000 1.104 170 E HN 0.479 nan 8.360 nan 0.000 0.395 171 N N 5.713 124.299 118.700 -0.190 0.000 2.569 171 N HA 0.322 5.049 4.740 -0.022 0.000 0.254 171 N C -2.258 173.190 175.510 -0.103 0.000 1.004 171 N CA -2.345 50.615 53.050 -0.150 0.000 0.904 171 N CB 1.695 40.101 38.487 -0.135 0.000 1.165 171 N HN 0.345 nan 8.380 nan 0.000 0.513 172 P HA 0.024 nan 4.420 nan 0.000 0.245 172 P C -0.052 177.232 177.300 -0.026 0.000 1.212 172 P CA 0.223 63.303 63.100 -0.032 0.000 0.774 172 P CB 0.088 31.792 31.700 0.007 0.000 0.999 173 S N 0.435 116.107 115.700 -0.048 0.000 2.654 173 S HA 0.408 4.865 4.470 -0.022 0.000 0.283 173 S C -1.688 172.762 174.600 -0.250 0.000 1.180 173 S CA -1.550 56.568 58.200 -0.138 0.000 1.021 173 S CB 1.292 64.417 63.200 -0.124 0.000 1.018 173 S HN -0.142 nan 8.310 nan 0.000 0.532 174 P HA 0.130 nan 4.420 nan 0.000 0.239 174 P C -0.487 176.444 177.300 -0.616 0.000 1.184 174 P CA 0.499 63.300 63.100 -0.499 0.000 0.760 174 P CB -0.262 31.067 31.700 -0.620 0.000 0.884 175 F N -1.401 118.340 119.950 -0.347 0.000 2.523 175 F HA 0.382 4.895 4.527 -0.023 0.000 0.329 175 F C 0.830 176.515 175.800 -0.191 0.000 1.061 175 F CA -1.292 56.581 58.000 -0.212 0.000 0.967 175 F CB 0.481 39.377 39.000 -0.173 0.000 1.218 175 F HN -0.297 nan 8.300 nan 0.000 0.480 176 Y N 2.474 122.793 120.300 0.031 0.000 2.465 176 Y HA 0.162 4.699 4.550 -0.022 0.000 0.331 176 Y C 0.383 176.297 175.900 0.023 0.000 1.102 176 Y CA -0.212 57.857 58.100 -0.053 0.000 1.358 176 Y CB 0.405 38.739 38.460 -0.211 0.000 1.213 176 Y HN 0.185 nan 8.280 nan 0.000 0.525 177 M N 4.233 123.931 119.600 0.162 0.000 2.435 177 M HA 0.131 4.598 4.480 -0.022 0.000 0.344 177 M C -0.614 175.804 176.300 0.197 0.000 1.329 177 M CA -0.079 55.318 55.300 0.161 0.000 1.320 177 M CB -0.532 32.137 32.600 0.115 0.000 1.309 177 M HN 0.606 nan 8.290 nan 0.000 0.451 178 N N 3.335 122.137 118.700 0.170 0.000 2.498 178 N HA 0.218 4.944 4.740 -0.022 0.000 0.277 178 N C -0.329 175.278 175.510 0.162 0.000 1.208 178 N CA -0.023 53.116 53.050 0.150 0.000 1.029 178 N CB 0.425 38.957 38.487 0.074 0.000 1.403 178 N HN 0.562 nan 8.380 nan 0.000 0.500 179 I N 0.764 121.450 120.570 0.193 0.000 2.588 179 I HA 0.051 4.207 4.170 -0.022 0.000 0.283 179 I C 1.424 177.645 176.117 0.175 0.000 1.119 179 I CA 0.257 61.691 61.300 0.222 0.000 1.419 179 I CB 1.020 39.178 38.000 0.264 0.000 1.394 179 I HN 0.616 nan 8.210 nan 0.000 0.562 180 G N 5.355 114.258 108.800 0.171 0.000 3.146 180 G HA2 0.136 4.082 3.960 -0.022 0.000 0.238 180 G HA3 0.136 4.082 3.960 -0.022 0.000 0.238 180 G C 0.129 175.099 174.900 0.115 0.000 1.022 180 G CA 0.010 45.185 45.100 0.126 0.000 0.880 180 G HN 0.578 nan 8.290 nan 0.000 0.533 181 E N 0.176 120.463 120.200 0.144 0.000 2.287 181 E HA 0.481 4.817 4.350 -0.022 0.000 0.274 181 E C -2.202 174.478 176.600 0.133 0.000 0.896 181 E CA -0.615 55.853 56.400 0.113 0.000 0.788 181 E CB 2.432 32.185 29.700 0.088 0.000 1.244 181 E HN 0.043 nan 8.360 nan 0.000 0.408 182 L N 3.517 124.781 121.223 0.069 0.000 2.470 182 L HA 0.534 4.860 4.340 -0.022 0.000 0.268 182 L C -1.078 175.785 176.870 -0.011 0.000 0.964 182 L CA -0.150 54.701 54.840 0.018 0.000 0.839 182 L CB 2.008 44.011 42.059 -0.093 0.000 1.276 182 L HN 0.564 nan 8.230 nan 0.000 0.403 183 T N 1.249 115.798 114.554 -0.009 0.000 2.900 183 T HA 0.673 5.010 4.350 -0.022 0.000 0.295 183 T C -1.090 173.642 174.700 0.054 0.000 1.044 183 T CA -0.499 61.608 62.100 0.011 0.000 0.995 183 T CB 1.520 70.392 68.868 0.007 0.000 1.072 183 T HN 0.348 nan 8.240 nan 0.000 0.473 184 F N 2.293 122.172 119.950 -0.118 0.000 2.496 184 F HA 0.611 5.124 4.527 -0.023 0.000 0.341 184 F C 0.787 176.548 175.800 -0.065 0.000 1.134 184 F CA -0.659 57.271 58.000 -0.117 0.000 0.968 184 F CB 0.732 39.664 39.000 -0.114 0.000 1.205 184 F HN 1.270 nan 8.300 nan 0.000 0.436 185 G N 4.207 112.817 108.800 -0.317 0.000 2.370 185 G HA2 0.123 4.070 3.960 -0.022 0.000 0.293 185 G HA3 0.123 4.070 3.960 -0.022 0.000 0.293 185 G C 1.159 175.963 174.900 -0.160 0.000 0.992 185 G CA 0.724 45.637 45.100 -0.310 0.000 1.247 185 G HN 2.187 nan 8.290 nan 0.000 0.505 186 G N -0.267 108.479 108.800 -0.089 0.000 2.451 186 G HA2 -0.387 3.560 3.960 -0.022 0.000 0.253 186 G HA3 -0.387 3.560 3.960 -0.022 0.000 0.253 186 G C 0.785 175.665 174.900 -0.034 0.000 1.033 186 G CA 1.251 46.319 45.100 -0.054 0.000 0.633 186 G HN 1.043 nan 8.290 nan 0.000 0.537 187 K N 1.679 122.057 120.400 -0.036 0.000 2.383 187 K HA 0.361 4.667 4.320 -0.022 0.000 0.286 187 K C 0.620 177.235 176.600 0.025 0.000 1.051 187 K CA 0.279 56.565 56.287 -0.002 0.000 0.974 187 K CB 1.317 33.820 32.500 0.005 0.000 0.968 187 K HN 0.350 nan 8.250 nan 0.000 0.475 188 S N 4.552 120.265 115.700 0.021 0.000 2.537 188 S HA 0.144 4.601 4.470 -0.022 0.000 0.286 188 S C 0.216 174.837 174.600 0.036 0.000 1.299 188 S CA -0.602 57.613 58.200 0.025 0.000 1.067 188 S CB 0.104 63.318 63.200 0.023 0.000 0.864 188 S HN 0.319 nan 8.310 nan 0.000 0.494 189 I N 5.899 126.480 120.570 0.018 0.000 2.404 189 I HA 0.371 4.527 4.170 -0.022 0.000 0.293 189 I C -2.253 173.891 176.117 0.045 0.000 0.992 189 I CA -2.867 58.446 61.300 0.023 0.000 1.149 189 I CB 0.734 38.706 38.000 -0.046 0.000 1.315 189 I HN 0.455 nan 8.210 nan 0.000 0.446 190 P HA -0.038 nan 4.420 nan 0.000 0.251 190 P C 0.308 177.746 177.300 0.230 0.000 1.154 190 P CA 0.397 63.589 63.100 0.153 0.000 0.805 190 P CB 0.025 31.830 31.700 0.174 0.000 0.759 191 S N 3.537 119.347 115.700 0.184 0.000 2.569 191 S HA 0.100 4.557 4.470 -0.022 0.000 0.274 191 S C -0.029 174.793 174.600 0.369 0.000 1.353 191 S CA 0.140 58.483 58.200 0.239 0.000 1.023 191 S CB 0.603 63.896 63.200 0.155 0.000 0.876 191 S HN 0.592 nan 8.310 nan 0.000 0.540 192 H N 0.132 119.383 119.070 0.302 0.000 2.947 192 H HA 0.377 4.920 4.556 -0.022 0.000 0.290 192 H C -1.454 173.817 175.328 -0.096 0.000 1.430 192 H CA -0.667 55.328 56.048 -0.089 0.000 1.189 192 H CB 1.183 30.640 29.762 -0.508 0.000 1.875 192 H HN 0.823 nan 8.280 nan 0.000 0.568 193 Y N 0.490 120.524 120.300 -0.442 0.000 2.432 193 Y HA 0.564 5.100 4.550 -0.023 0.000 0.322 193 Y C -0.502 175.338 175.900 -0.099 0.000 1.246 193 Y CA -1.442 56.564 58.100 -0.157 0.000 1.268 193 Y CB 0.625 39.000 38.460 -0.142 0.000 1.276 193 Y HN 0.187 nan 8.280 nan 0.000 0.499 194 I N 3.285 124.039 120.570 0.307 0.000 2.382 194 I HA 0.323 4.480 4.170 -0.022 0.000 0.286 194 I C -2.788 173.392 176.117 0.105 0.000 1.002 194 I CA -2.694 58.723 61.300 0.196 0.000 1.135 194 I CB 1.069 39.106 38.000 0.062 0.000 1.288 194 I HN 0.451 nan 8.210 nan 0.000 0.448 195 P HA 0.213 nan 4.420 nan 0.000 0.271 195 P C -2.620 174.443 177.300 -0.396 0.000 1.216 195 P CA -1.307 61.570 63.100 -0.372 0.000 0.776 195 P CB -0.068 31.605 31.700 -0.045 0.000 0.881 196 P HA 0.012 nan 4.420 nan 0.000 0.271 196 P C -0.056 177.093 177.300 -0.253 0.000 1.218 196 P CA 0.063 62.928 63.100 -0.391 0.000 0.780 196 P CB 0.257 31.682 31.700 -0.459 0.000 0.901 197 K N -1.305 118.987 120.400 -0.181 0.000 3.012 197 K HA -0.150 4.157 4.320 -0.022 0.000 0.259 197 K C 0.402 176.939 176.600 -0.104 0.000 0.989 197 K CA 0.761 56.972 56.287 -0.127 0.000 0.728 197 K CB -1.583 30.845 32.500 -0.120 0.000 1.260 197 K HN 0.620 nan 8.250 nan 0.000 0.480 198 S N -1.350 114.287 115.700 -0.105 0.000 2.843 198 S HA 0.637 5.093 4.470 -0.022 0.000 0.301 198 S C -0.992 173.572 174.600 -0.060 0.000 1.206 198 S CA 0.010 58.169 58.200 -0.069 0.000 0.875 198 S CB 2.011 65.181 63.200 -0.049 0.000 1.248 198 S HN 0.325 nan 8.310 nan 0.000 0.555 199 T N -1.143 113.399 114.554 -0.021 0.000 2.864 199 T HA 0.724 5.060 4.350 -0.022 0.000 0.289 199 T C -1.622 173.130 174.700 0.086 0.000 1.082 199 T CA -0.648 61.434 62.100 -0.031 0.000 1.009 199 T CB 1.634 70.448 68.868 -0.089 0.000 1.234 199 T HN 0.711 nan 8.240 nan 0.000 0.526 200 W N 0.399 121.570 121.300 -0.214 0.000 3.138 200 W HA 0.623 5.269 4.660 -0.022 0.000 0.331 200 W C -1.725 174.564 176.519 -0.384 0.000 1.166 200 W CA -1.123 56.031 57.345 -0.319 0.000 1.212 200 W CB 2.164 31.389 29.460 -0.391 0.000 1.399 200 W HN 1.084 nan 8.180 nan 0.000 0.514 201 A N 5.238 127.319 122.820 -1.232 0.000 2.258 201 A HA 0.663 4.969 4.320 -0.022 0.000 0.316 201 A C -1.667 175.472 177.584 -0.741 0.000 1.279 201 A CA -0.375 51.217 52.037 -0.742 0.000 0.876 201 A CB 0.154 18.821 19.000 -0.554 0.000 1.170 201 A HN 0.431 nan 8.150 nan 0.000 0.520 202 F N 1.424 121.310 119.950 -0.108 0.000 2.404 202 F HA 0.307 4.820 4.527 -0.023 0.000 0.339 202 F C 0.497 176.288 175.800 -0.015 0.000 1.105 202 F CA -0.254 57.763 58.000 0.028 0.000 1.087 202 F CB 1.280 40.371 39.000 0.151 0.000 1.143 202 F HN 0.502 nan 8.300 nan 0.000 0.491 203 D N 2.437 122.950 120.400 0.190 0.000 2.362 203 D HA 0.332 4.958 4.640 -0.022 0.000 0.242 203 D C -0.158 176.231 176.300 0.148 0.000 1.132 203 D CA 0.218 54.288 54.000 0.117 0.000 0.907 203 D CB 0.856 41.709 40.800 0.088 0.000 1.195 203 D HN 0.288 nan 8.370 nan 0.000 0.429 204 L N 1.877 123.170 121.223 0.116 0.000 2.313 204 L HA 0.409 4.735 4.340 -0.022 0.000 0.268 204 L C -1.144 175.791 176.870 0.108 0.000 1.010 204 L CA -1.322 53.601 54.840 0.138 0.000 0.814 204 L CB 1.529 43.685 42.059 0.163 0.000 1.304 204 L HN 0.391 nan 8.230 nan 0.000 0.441 205 P HA 0.196 nan 4.420 nan 0.000 0.204 205 P C -0.781 176.559 177.300 0.067 0.000 1.144 205 P CA 0.363 63.508 63.100 0.075 0.000 0.901 205 P CB 0.514 32.252 31.700 0.063 0.000 0.746 206 K N 0.177 120.613 120.400 0.060 0.000 2.483 206 K HA 0.598 4.904 4.320 -0.022 0.000 0.256 206 K C 0.071 176.681 176.600 0.016 0.000 0.961 206 K CA 0.291 56.597 56.287 0.031 0.000 0.873 206 K CB 1.030 33.532 32.500 0.003 0.000 1.107 206 K HN 0.544 nan 8.250 nan 0.000 0.432 214 V N 1.164 121.153 119.914 0.124 0.000 2.604 214 V HA 0.811 4.917 4.120 -0.022 0.000 0.305 214 V C -0.228 175.868 176.094 0.003 0.000 1.043 214 V CA -0.640 61.642 62.300 -0.031 0.000 0.888 214 V CB 1.577 33.066 31.823 -0.555 0.000 0.995 214 V HN 0.642 nan 8.190 nan 0.000 0.429 215 S N 3.225 118.931 115.700 0.010 0.000 2.538 215 S HA 0.866 5.322 4.470 -0.022 0.000 0.288 215 S C -1.610 173.088 174.600 0.163 0.000 1.108 215 S CA -0.588 57.633 58.200 0.035 0.000 0.971 215 S CB 1.342 64.526 63.200 -0.027 0.000 1.041 215 S HN 0.901 nan 8.310 nan 0.000 0.483 216 W N 2.823 124.135 121.300 0.020 0.000 3.137 216 W HA 0.799 5.445 4.660 -0.023 0.000 0.324 216 W C -1.764 174.849 176.519 0.156 0.000 1.253 216 W CA -0.995 56.399 57.345 0.081 0.000 1.183 216 W CB 0.678 30.230 29.460 0.153 0.000 1.424 216 W HN 0.562 nan 8.180 nan 0.000 0.566 217 R N 2.938 123.644 120.500 0.342 0.000 2.621 217 R HA 0.603 4.929 4.340 -0.022 0.000 0.284 217 R C -0.163 176.347 176.300 0.350 0.000 0.998 217 R CA -0.960 55.297 56.100 0.263 0.000 0.895 217 R CB 2.563 32.932 30.300 0.116 0.000 1.195 217 R HN 0.716 nan 8.270 nan 0.000 0.450 218 I N -0.526 120.253 120.570 0.348 0.000 3.078 218 I HA 0.517 4.673 4.170 -0.022 0.000 0.318 218 I C -0.330 175.887 176.117 0.167 0.000 1.016 218 I CA -0.836 60.624 61.300 0.266 0.000 1.130 218 I CB 0.966 39.129 38.000 0.271 0.000 1.397 218 I HN 0.463 nan 8.210 nan 0.000 0.570 219 I N 3.426 124.072 120.570 0.128 0.000 2.315 219 I HA 0.209 4.365 4.170 -0.022 0.000 0.291 219 I C -0.123 176.032 176.117 0.063 0.000 1.006 219 I CA -0.516 60.835 61.300 0.084 0.000 1.265 219 I CB 0.783 38.824 38.000 0.068 0.000 1.387 219 I HN 0.741 nan 8.210 nan 0.000 0.475 220 N N 4.217 122.947 118.700 0.050 0.000 2.366 220 N HA 0.105 4.832 4.740 -0.022 0.000 0.277 220 N C 0.362 175.882 175.510 0.017 0.000 1.275 220 N CA -0.353 52.716 53.050 0.031 0.000 0.964 220 N CB 0.514 39.018 38.487 0.029 0.000 1.167 220 N HN 0.356 nan 8.380 nan 0.000 0.568 221 D N -1.152 119.252 120.400 0.007 0.000 2.149 221 D HA -0.099 4.528 4.640 -0.022 0.000 0.201 221 D C 1.048 177.349 176.300 0.003 0.000 0.972 221 D CA 1.189 55.189 54.000 0.001 0.000 0.835 221 D CB -0.282 40.517 40.800 -0.003 0.000 0.966 221 D HN 0.544 nan 8.370 nan 0.000 0.476 222 Q N -0.027 119.777 119.800 0.005 0.000 2.591 222 Q HA 0.162 4.489 4.340 -0.022 0.000 0.219 222 Q C 1.402 177.407 176.000 0.009 0.000 0.981 222 Q CA 0.741 56.548 55.803 0.006 0.000 0.945 222 Q CB -0.564 28.177 28.738 0.005 0.000 0.985 222 Q HN 0.335 nan 8.270 nan 0.000 0.542 223 G N -1.243 107.564 108.800 0.011 0.000 2.175 223 G HA2 -0.289 3.658 3.960 -0.022 0.000 0.265 223 G HA3 -0.289 3.658 3.960 -0.022 0.000 0.265 223 G C 0.503 175.416 174.900 0.021 0.000 0.979 223 G CA 0.125 45.235 45.100 0.015 0.000 0.663 223 G HN 0.657 nan 8.290 nan 0.000 0.533 224 G N -1.146 107.665 108.800 0.020 0.000 2.535 224 G HA2 0.646 4.593 3.960 -0.022 0.000 0.303 224 G HA3 0.646 4.593 3.960 -0.022 0.000 0.303 224 G C -0.003 174.916 174.900 0.031 0.000 1.237 224 G CA -0.964 44.148 45.100 0.021 0.000 0.986 224 G HN 0.576 nan 8.290 nan 0.000 0.494 225 L N 0.314 121.555 121.223 0.030 0.000 2.307 225 L HA 0.276 4.603 4.340 -0.022 0.000 0.282 225 L C 0.359 177.248 176.870 0.031 0.000 1.051 225 L CA -0.797 54.068 54.840 0.042 0.000 0.804 225 L CB 1.482 43.563 42.059 0.037 0.000 1.197 225 L HN 0.463 nan 8.230 nan 0.000 0.431 226 D N 1.389 121.821 120.400 0.054 0.000 2.346 226 D HA 0.090 4.717 4.640 -0.022 0.000 0.249 226 D C 0.092 176.379 176.300 -0.021 0.000 1.308 226 D CA -0.276 53.750 54.000 0.044 0.000 0.987 226 D CB 0.646 41.520 40.800 0.123 0.000 1.114 226 D HN 0.407 nan 8.370 nan 0.000 0.529 227 R N -0.022 120.424 120.500 -0.090 0.000 2.738 227 R HA 0.337 4.664 4.340 -0.022 0.000 0.268 227 R C -0.138 175.954 176.300 -0.347 0.000 1.062 227 R CA -0.729 55.225 56.100 -0.244 0.000 1.158 227 R CB 0.086 30.171 30.300 -0.359 0.000 1.046 227 R HN 0.261 nan 8.270 nan 0.000 0.493 228 L N 2.033 123.040 121.223 -0.360 0.000 2.416 228 L HA 0.206 4.532 4.340 -0.022 0.000 0.272 228 L C -1.077 175.395 176.870 -0.663 0.000 1.161 228 L CA 0.478 55.089 54.840 -0.383 0.000 0.845 228 L CB 0.139 42.049 42.059 -0.248 0.000 1.119 228 L HN 0.523 nan 8.230 nan 0.000 0.464 229 Y N 2.361 122.279 120.300 -0.635 0.000 2.536 229 Y HA 0.632 5.169 4.550 -0.023 0.000 0.347 229 Y C 0.143 175.576 175.900 -0.777 0.000 1.000 229 Y CA -0.574 57.050 58.100 -0.794 0.000 1.051 229 Y CB 2.304 39.995 38.460 -1.281 0.000 1.259 229 Y HN 0.531 nan 8.280 nan 0.000 0.468 230 S N 1.464 116.991 115.700 -0.289 0.000 2.595 230 S HA 0.795 5.252 4.470 -0.022 0.000 0.281 230 S C -1.472 173.168 174.600 0.068 0.000 1.117 230 S CA -0.742 57.391 58.200 -0.112 0.000 0.873 230 S CB 1.361 64.522 63.200 -0.066 0.000 1.108 230 S HN 0.616 nan 8.310 nan 0.000 0.477 231 K N 1.316 121.822 120.400 0.176 0.000 2.610 231 K HA 0.333 4.639 4.320 -0.022 0.000 0.278 231 K C -1.857 174.859 176.600 0.193 0.000 0.964 231 K CA -0.841 55.591 56.287 0.241 0.000 0.859 231 K CB 1.170 33.934 32.500 0.440 0.000 1.434 231 K HN 0.509 nan 8.250 nan 0.000 0.410 232 N N 1.178 119.984 118.700 0.177 0.000 2.498 232 N HA 0.213 4.940 4.740 -0.022 0.000 0.287 232 N C -0.044 175.590 175.510 0.207 0.000 1.097 232 N CA -0.557 52.593 53.050 0.165 0.000 0.973 232 N CB 1.284 39.844 38.487 0.122 0.000 1.153 232 N HN 0.438 nan 8.380 nan 0.000 0.472 233 V N 0.000 120.053 119.914 0.231 0.000 2.409 233 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 233 V CA 0.000 62.435 62.300 0.225 0.000 1.235 233 V CB 0.000 31.962 31.823 0.231 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556