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 2fed_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.022 0.000 1.182 2 V CA 0.000 62.327 62.300 0.044 0.000 1.235 2 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 3 R N 2.711 123.262 120.500 0.085 0.000 2.678 3 R HA 0.681 5.021 4.340 0.001 0.000 0.267 3 R C -2.015 174.335 176.300 0.084 0.000 1.173 3 R CA -0.537 55.595 56.100 0.053 0.000 1.061 3 R CB 1.649 31.977 30.300 0.046 0.000 1.262 3 R HN 0.938 nan 8.270 nan 0.000 0.427 4 L N 4.952 126.199 121.223 0.040 0.000 2.265 4 L HA 0.478 4.818 4.340 0.001 0.000 0.289 4 L C -0.522 176.367 176.870 0.031 0.000 1.033 4 L CA -0.630 54.231 54.840 0.034 0.000 0.814 4 L CB 1.589 43.648 42.059 0.001 0.000 1.203 4 L HN 0.399 nan 8.230 nan 0.000 0.423 5 L N 5.885 127.118 121.223 0.017 0.000 2.408 5 L HA 0.334 4.675 4.340 0.001 0.000 0.257 5 L C 0.030 176.918 176.870 0.030 0.000 1.053 5 L CA -0.353 54.503 54.840 0.027 0.000 0.922 5 L CB 0.901 42.969 42.059 0.014 0.000 1.261 5 L HN 0.663 nan 8.230 nan 0.000 0.458 6 E N 2.572 122.811 120.200 0.066 0.000 2.373 6 E HA 0.500 4.850 4.350 0.001 0.000 0.263 6 E C -0.673 175.997 176.600 0.115 0.000 1.073 6 E CA -0.263 56.210 56.400 0.122 0.000 0.894 6 E CB 1.843 31.677 29.700 0.224 0.000 1.008 6 E HN 0.495 nan 8.360 nan 0.000 0.420 7 S N -0.793 114.981 115.700 0.124 0.000 2.661 7 S HA 0.613 5.084 4.470 0.001 0.000 0.268 7 S C 0.461 175.099 174.600 0.064 0.000 1.162 7 S CA -0.377 57.867 58.200 0.073 0.000 0.817 7 S CB 0.986 64.210 63.200 0.039 0.000 1.141 7 S HN 1.281 nan 8.310 nan 0.000 0.477 8 G N -0.698 108.119 108.800 0.027 0.000 2.141 8 G HA2 0.145 4.106 3.960 0.001 0.000 0.231 8 G HA3 0.145 4.106 3.960 0.001 0.000 0.231 8 G C 0.595 175.486 174.900 -0.016 0.000 0.984 8 G CA 0.240 45.348 45.100 0.013 0.000 0.660 8 G HN 1.495 nan 8.290 nan 0.000 0.525 9 G N -1.409 107.380 108.800 -0.019 0.000 2.535 9 G HA2 0.942 4.902 3.960 0.001 0.000 0.303 9 G HA3 0.942 4.902 3.960 0.001 0.000 0.303 9 G C 0.723 175.597 174.900 -0.042 0.000 1.237 9 G CA 0.826 45.902 45.100 -0.039 0.000 0.986 9 G HN 1.783 nan 8.290 nan 0.000 0.494 10 G N -1.492 107.283 108.800 -0.041 0.000 2.233 10 G HA2 0.309 4.269 3.960 0.001 0.000 0.162 10 G HA3 0.309 4.269 3.960 0.001 0.000 0.162 10 G C -1.228 173.659 174.900 -0.020 0.000 1.327 10 G CA -0.142 44.930 45.100 -0.046 0.000 1.187 10 G HN 1.298 nan 8.290 nan 0.000 0.479 11 L N 1.485 122.711 121.223 0.006 0.000 2.290 11 L HA 0.717 5.057 4.340 0.001 0.000 0.284 11 L C 0.362 177.261 176.870 0.050 0.000 1.078 11 L CA -0.450 54.425 54.840 0.059 0.000 0.815 11 L CB 1.291 43.426 42.059 0.126 0.000 1.162 11 L HN 1.298 nan 8.230 nan 0.000 0.435 12 V N 1.977 121.924 119.914 0.056 0.000 2.789 12 V HA 0.557 4.678 4.120 0.001 0.000 0.311 12 V C -0.496 175.629 176.094 0.052 0.000 1.073 12 V CA -0.945 61.377 62.300 0.036 0.000 0.921 12 V CB 1.562 33.388 31.823 0.004 0.000 1.009 12 V HN 0.799 nan 8.190 nan 0.000 0.426 13 Q N 2.849 122.671 119.800 0.037 0.000 2.327 13 Q HA 0.361 4.701 4.340 0.001 0.000 0.254 13 Q C -2.412 173.600 176.000 0.020 0.000 0.952 13 Q CA -1.527 54.296 55.803 0.033 0.000 0.884 13 Q CB 0.785 29.536 28.738 0.022 0.000 1.224 13 Q HN 0.565 nan 8.270 nan 0.000 0.422 14 P HA -0.110 nan 4.420 nan 0.000 0.263 14 P C 0.577 177.874 177.300 -0.004 0.000 1.175 14 P CA 1.174 64.281 63.100 0.011 0.000 0.761 14 P CB 0.339 32.048 31.700 0.014 0.000 0.794 15 G N 1.462 110.252 108.800 -0.017 0.000 2.205 15 G HA2 -0.201 3.759 3.960 0.001 0.000 0.261 15 G HA3 -0.201 3.759 3.960 0.001 0.000 0.261 15 G C 0.734 175.612 174.900 -0.036 0.000 0.980 15 G CA 0.098 45.181 45.100 -0.030 0.000 0.632 15 G HN 0.882 nan 8.290 nan 0.000 0.533 16 G N -0.216 108.566 108.800 -0.030 0.000 2.514 16 G HA2 0.694 4.655 3.960 0.001 0.000 0.245 16 G HA3 0.694 4.655 3.960 0.001 0.000 0.245 16 G C 0.361 175.230 174.900 -0.051 0.000 1.488 16 G CA 1.094 46.174 45.100 -0.034 0.000 1.063 16 G HN 1.912 nan 8.290 nan 0.000 0.557 17 S N -1.483 114.186 115.700 -0.051 0.000 2.537 17 S HA 0.638 5.108 4.470 0.001 0.000 0.270 17 S C -0.932 173.629 174.600 -0.066 0.000 1.142 17 S CA -0.720 57.439 58.200 -0.068 0.000 0.870 17 S CB 1.441 64.599 63.200 -0.070 0.000 1.112 17 S HN 1.470 nan 8.310 nan 0.000 0.466 18 L N -0.506 120.665 121.223 -0.087 0.000 2.445 18 L HA 0.737 5.078 4.340 0.001 0.000 0.262 18 L C -1.115 175.695 176.870 -0.100 0.000 0.974 18 L CA -0.926 53.862 54.840 -0.086 0.000 0.822 18 L CB 2.127 44.130 42.059 -0.093 0.000 1.339 18 L HN 0.833 nan 8.230 nan 0.000 0.409 19 K N 3.724 124.086 120.400 -0.063 0.000 2.292 19 K HA 0.543 4.863 4.320 0.001 0.000 0.270 19 K C -1.178 175.420 176.600 -0.003 0.000 1.062 19 K CA -0.576 55.692 56.287 -0.031 0.000 0.916 19 K CB 0.952 33.450 32.500 -0.003 0.000 1.166 19 K HN 0.727 nan 8.250 nan 0.000 0.458 20 L N 2.917 124.098 121.223 -0.070 0.000 2.349 20 L HA 0.229 4.569 4.340 0.001 0.000 0.275 20 L C 0.104 177.073 176.870 0.166 0.000 1.115 20 L CA -0.313 54.499 54.840 -0.047 0.000 0.820 20 L CB 1.609 43.467 42.059 -0.335 0.000 1.135 20 L HN 0.625 nan 8.230 nan 0.000 0.445 21 S N 1.096 116.912 115.700 0.193 0.000 2.681 21 S HA 0.568 5.038 4.470 0.001 0.000 0.299 21 S C -0.772 173.943 174.600 0.193 0.000 1.113 21 S CA -0.665 57.596 58.200 0.103 0.000 1.013 21 S CB 1.988 65.205 63.200 0.029 0.000 1.076 21 S HN 0.760 nan 8.310 nan 0.000 0.534 22 c N 1.805 120.419 118.600 0.024 0.000 2.620 22 c HA 0.777 5.348 4.570 0.001 0.000 0.356 22 c C -0.402 173.600 174.090 -0.146 0.000 1.082 22 c CA -0.583 55.733 56.329 -0.021 0.000 1.293 22 c CB -0.769 41.657 42.510 -0.140 0.000 1.836 22 c HN 0.953 nan 8.230 nan 0.000 0.453 23 A N 4.867 127.614 122.820 -0.120 0.000 2.260 23 A HA 0.787 5.108 4.320 0.001 0.000 0.312 23 A C 0.524 178.014 177.584 -0.156 0.000 1.321 23 A CA 0.349 52.282 52.037 -0.172 0.000 0.928 23 A CB 0.373 19.304 19.000 -0.114 0.000 1.158 23 A HN 2.001 nan 8.150 nan 0.000 0.542 24 A N 2.561 125.208 122.820 -0.287 0.000 2.304 24 A HA 0.800 5.120 4.320 0.001 0.000 0.271 24 A C 0.401 177.885 177.584 -0.166 0.000 1.091 24 A CA 0.244 52.177 52.037 -0.173 0.000 0.812 24 A CB 0.248 19.016 19.000 -0.387 0.000 1.056 24 A HN 2.121 nan 8.150 nan 0.000 0.489 25 S N -0.830 114.887 115.700 0.028 0.000 2.581 25 S HA 0.558 5.029 4.470 0.001 0.000 0.306 25 S C -0.100 174.610 174.600 0.183 0.000 1.080 25 S CA 0.060 58.263 58.200 0.006 0.000 0.925 25 S CB 0.593 63.787 63.200 -0.009 0.000 1.128 25 S HN 2.625 nan 8.310 nan 0.000 0.451 26 G N 1.076 109.980 108.800 0.173 0.000 2.173 26 G HA2 0.233 4.194 3.960 0.001 0.000 0.142 26 G HA3 0.233 4.194 3.960 0.001 0.000 0.142 26 G C -0.428 174.710 174.900 0.397 0.000 1.019 26 G CA 0.213 45.460 45.100 0.245 0.000 0.699 26 G HN 2.052 nan 8.290 nan 0.000 0.495 27 F N -1.225 118.767 119.950 0.070 0.000 2.719 27 F HA 0.698 5.225 4.527 0.000 0.000 0.309 27 F C -1.105 174.811 175.800 0.193 0.000 1.138 27 F CA -2.291 55.789 58.000 0.133 0.000 0.943 27 F CB 0.581 39.667 39.000 0.143 0.000 1.304 27 F HN -0.051 nan 8.300 nan 0.000 0.445 28 D N 1.610 122.132 120.400 0.202 0.000 2.342 28 D HA 0.033 4.673 4.640 0.001 0.000 0.260 28 D C 0.503 176.877 176.300 0.123 0.000 1.278 28 D CA 0.317 54.369 54.000 0.087 0.000 0.910 28 D CB 0.191 41.047 40.800 0.093 0.000 1.079 28 D HN 0.607 nan 8.370 nan 0.000 0.496 29 Y N 3.298 123.452 120.300 -0.243 0.000 2.373 29 Y HA -0.046 4.504 4.550 0.001 0.000 0.293 29 Y C 0.837 176.779 175.900 0.070 0.000 1.129 29 Y CA 0.432 58.384 58.100 -0.248 0.000 1.226 29 Y CB -0.112 38.135 38.460 -0.355 0.000 1.000 29 Y HN 0.241 nan 8.280 nan 0.000 0.549 30 S N 0.772 116.451 115.700 -0.036 0.000 2.617 30 S HA 0.158 4.628 4.470 0.001 0.000 0.255 30 S C 0.669 175.251 174.600 -0.030 0.000 1.318 30 S CA 0.023 58.179 58.200 -0.074 0.000 0.978 30 S CB 0.686 63.866 63.200 -0.033 0.000 0.961 30 S HN 0.414 nan 8.310 nan 0.000 0.582 31 R N -2.084 118.382 120.500 -0.057 0.000 3.789 31 R HA -0.201 4.139 4.340 0.001 0.000 0.414 31 R C -0.893 175.384 176.300 -0.037 0.000 0.593 31 R CA 1.724 57.770 56.100 -0.090 0.000 1.562 31 R CB -1.759 28.413 30.300 -0.213 0.000 2.091 31 R HN 0.741 nan 8.270 nan 0.000 0.382 32 Y N -0.098 120.302 120.300 0.166 0.000 2.328 32 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 32 Y C 0.373 176.392 175.900 0.198 0.000 0.966 32 Y CA -1.270 57.001 58.100 0.285 0.000 1.136 32 Y CB 0.869 39.501 38.460 0.286 0.000 1.170 32 Y HN -0.089 nan 8.280 nan 0.000 0.470 33 W N 4.777 126.218 121.300 0.235 0.000 2.210 33 W HA 0.229 4.889 4.660 0.000 0.000 0.330 33 W C -0.288 176.284 176.519 0.088 0.000 1.334 33 W CA -0.541 56.845 57.345 0.069 0.000 1.227 33 W CB 0.146 29.575 29.460 -0.052 0.000 1.178 33 W HN 0.236 nan 8.180 nan 0.000 0.560 34 M N 2.049 121.781 119.600 0.220 0.000 2.654 34 M HA 0.490 4.971 4.480 0.001 0.000 0.310 34 M C -0.061 176.324 176.300 0.141 0.000 1.211 34 M CA -0.892 54.489 55.300 0.136 0.000 0.947 34 M CB 1.659 34.309 32.600 0.084 0.000 1.647 34 M HN 0.361 nan 8.290 nan 0.000 0.481 35 S N -0.353 115.376 115.700 0.048 0.000 2.651 35 S HA 0.773 5.244 4.470 0.001 0.000 0.279 35 S C -2.330 172.251 174.600 -0.032 0.000 1.148 35 S CA -0.544 57.763 58.200 0.179 0.000 0.837 35 S CB 1.269 64.704 63.200 0.391 0.000 1.138 35 S HN 0.588 nan 8.310 nan 0.000 0.478 36 W N 1.444 122.837 121.300 0.155 0.000 2.715 36 W HA 0.666 5.327 4.660 0.001 0.000 0.331 36 W C -1.260 175.299 176.519 0.067 0.000 1.031 36 W CA -0.511 56.888 57.345 0.090 0.000 1.237 36 W CB 1.792 31.267 29.460 0.026 0.000 1.378 36 W HN 0.396 nan 8.180 nan 0.000 0.454 37 V N 4.380 124.507 119.914 0.356 0.000 2.656 37 V HA 0.590 4.711 4.120 0.001 0.000 0.307 37 V C -0.152 176.121 176.094 0.299 0.000 1.051 37 V CA -1.222 61.238 62.300 0.266 0.000 0.893 37 V CB 1.810 33.706 31.823 0.122 0.000 0.999 37 V HN 0.569 nan 8.190 nan 0.000 0.426 38 R N 3.403 123.952 120.500 0.082 0.000 2.732 38 R HA 0.792 5.132 4.340 0.001 0.000 0.278 38 R C -0.890 175.374 176.300 -0.059 0.000 0.976 38 R CA -0.832 55.150 56.100 -0.196 0.000 0.963 38 R CB 2.119 31.977 30.300 -0.736 0.000 1.150 38 R HN 0.665 nan 8.270 nan 0.000 0.478 39 Q N 2.121 121.845 119.800 -0.127 0.000 2.414 39 Q HA 0.391 4.732 4.340 0.001 0.000 0.256 39 Q C -1.293 174.660 176.000 -0.079 0.000 0.974 39 Q CA -0.547 55.245 55.803 -0.019 0.000 0.723 39 Q CB 2.009 30.825 28.738 0.129 0.000 1.281 39 Q HN 0.868 nan 8.270 nan 0.000 0.470 40 A N 4.653 127.439 122.820 -0.056 0.000 2.425 40 A HA 0.457 4.777 4.320 0.001 0.000 0.242 40 A C -2.290 175.294 177.584 0.000 0.000 1.077 40 A CA -0.870 51.151 52.037 -0.027 0.000 0.781 40 A CB -0.193 18.809 19.000 0.003 0.000 1.020 40 A HN 0.550 nan 8.150 nan 0.000 0.494 41 P HA 0.222 nan 4.420 nan 0.000 0.266 41 P C 0.921 178.239 177.300 0.030 0.000 1.195 41 P CA 1.646 64.760 63.100 0.023 0.000 0.768 41 P CB 0.417 32.141 31.700 0.039 0.000 0.838 42 G N 1.203 110.020 108.800 0.029 0.000 2.296 42 G HA2 -0.301 3.659 3.960 0.001 0.000 0.282 42 G HA3 -0.301 3.659 3.960 0.001 0.000 0.282 42 G C 0.145 175.060 174.900 0.025 0.000 1.014 42 G CA 0.750 45.868 45.100 0.029 0.000 0.812 42 G HN 0.555 nan 8.290 nan 0.000 0.508 43 K N -1.620 118.794 120.400 0.023 0.000 1.956 43 K HA 0.725 5.045 4.320 0.001 0.000 0.245 43 K C 1.118 177.731 176.600 0.022 0.000 1.015 43 K CA -0.535 55.766 56.287 0.023 0.000 0.864 43 K CB 0.582 33.098 32.500 0.027 0.000 1.570 43 K HN 0.238 nan 8.250 nan 0.000 0.577 44 G N 0.204 109.020 108.800 0.026 0.000 2.736 44 G HA2 0.573 4.533 3.960 0.001 0.000 0.229 44 G HA3 0.573 4.533 3.960 0.001 0.000 0.229 44 G C -1.134 173.792 174.900 0.043 0.000 1.380 44 G CA -0.736 44.379 45.100 0.026 0.000 1.040 44 G HN 0.239 nan 8.290 nan 0.000 0.568 45 L N 0.682 121.936 121.223 0.051 0.000 2.313 45 L HA 0.477 4.818 4.340 0.001 0.000 0.283 45 L C -0.449 176.482 176.870 0.103 0.000 1.013 45 L CA -0.746 54.148 54.840 0.089 0.000 0.816 45 L CB 2.014 44.126 42.059 0.089 0.000 1.236 45 L HN 0.179 nan 8.230 nan 0.000 0.419 46 K N 2.571 123.039 120.400 0.114 0.000 2.426 46 K HA 0.224 4.545 4.320 0.001 0.000 0.254 46 K C -1.204 175.506 176.600 0.183 0.000 0.936 46 K CA -0.625 55.748 56.287 0.142 0.000 0.801 46 K CB 2.379 34.942 32.500 0.106 0.000 1.139 46 K HN 0.446 nan 8.250 nan 0.000 0.424 47 W N 5.209 126.541 121.300 0.053 0.000 2.210 47 W HA 0.046 4.706 4.660 0.001 0.000 0.330 47 W C 0.321 176.876 176.519 0.060 0.000 1.334 47 W CA -0.232 57.163 57.345 0.085 0.000 1.227 47 W CB 0.385 29.950 29.460 0.175 0.000 1.178 47 W HN 0.521 nan 8.180 nan 0.000 0.560 48 I N 4.241 124.469 120.570 -0.570 0.000 2.522 48 I HA 0.372 4.542 4.170 0.001 0.000 0.240 48 I C 1.303 176.677 176.117 -1.238 0.000 1.078 48 I CA 1.148 61.973 61.300 -0.792 0.000 1.422 48 I CB -1.461 36.173 38.000 -0.610 0.000 1.188 48 I HN 0.530 nan 8.210 nan 0.000 0.442 49 G N 0.657 108.702 108.800 -1.258 0.000 2.576 49 G HA2 0.528 4.489 3.960 0.001 0.000 0.290 49 G HA3 0.528 4.489 3.960 0.001 0.000 0.290 49 G C -1.489 173.337 174.900 -0.122 0.000 1.442 49 G CA -0.455 44.033 45.100 -1.020 0.000 0.792 49 G HN 0.256 nan 8.290 nan 0.000 0.491 50 E N -1.180 119.152 120.200 0.221 0.000 2.378 50 E HA 0.813 5.164 4.350 0.001 0.000 0.265 50 E C -1.348 175.354 176.600 0.170 0.000 0.932 50 E CA -1.169 55.465 56.400 0.389 0.000 0.795 50 E CB 3.138 33.180 29.700 0.571 0.000 1.296 50 E HN 0.655 nan 8.360 nan 0.000 0.438 51 I N 2.558 123.229 120.570 0.168 0.000 2.622 51 I HA 0.138 4.308 4.170 0.001 0.000 0.283 51 I C -1.247 174.690 176.117 -0.299 0.000 1.202 51 I CA -0.728 60.536 61.300 -0.060 0.000 1.075 51 I CB 1.259 39.246 38.000 -0.021 0.000 1.274 51 I HN 0.760 nan 8.210 nan 0.000 0.450 52 N N 7.928 126.086 118.700 -0.904 0.000 2.374 52 N HA 0.107 4.848 4.740 0.001 0.000 0.241 52 N C -2.181 172.928 175.510 -0.669 0.000 1.262 52 N CA -0.788 51.373 53.050 -1.481 0.000 0.880 52 N CB 0.487 37.770 38.487 -2.008 0.000 1.105 52 N HN 0.309 nan 8.380 nan 0.000 0.438 53 P HA -0.130 nan 4.420 nan 0.000 0.216 53 P C 1.072 178.244 177.300 -0.213 0.000 1.150 53 P CA 1.429 64.356 63.100 -0.289 0.000 0.837 53 P CB 0.033 31.609 31.700 -0.206 0.000 0.786 54 V N -5.008 114.772 119.914 -0.223 0.000 3.499 54 V HA 0.230 4.350 4.120 0.001 0.000 0.308 54 V C 0.548 176.557 176.094 -0.142 0.000 1.319 54 V CA 0.235 62.447 62.300 -0.146 0.000 1.194 54 V CB -1.449 30.302 31.823 -0.120 0.000 1.072 54 V HN 0.098 nan 8.190 nan 0.000 0.426 55 S N 0.381 115.974 115.700 -0.179 0.000 3.358 55 S HA -0.262 4.209 4.470 0.001 0.000 0.309 55 S C 1.352 175.879 174.600 -0.122 0.000 1.247 55 S CA 1.396 59.517 58.200 -0.132 0.000 0.961 55 S CB -2.348 60.818 63.200 -0.055 0.000 1.074 55 S HN 1.355 nan 8.310 nan 0.000 0.625 56 S N -0.907 114.698 115.700 -0.160 0.000 2.593 56 S HA 0.309 4.780 4.470 0.001 0.000 0.217 56 S C 0.437 174.964 174.600 -0.122 0.000 0.966 56 S CA 0.298 58.428 58.200 -0.117 0.000 0.914 56 S CB 0.234 63.371 63.200 -0.105 0.000 0.776 56 S HN 0.489 nan 8.310 nan 0.000 0.523 57 T N 2.260 116.699 114.554 -0.192 0.000 3.050 57 T HA 0.566 4.917 4.350 0.001 0.000 0.310 57 T C -0.975 173.631 174.700 -0.157 0.000 0.978 57 T CA -0.384 61.624 62.100 -0.153 0.000 1.013 57 T CB 1.100 69.863 68.868 -0.176 0.000 1.000 57 T HN 0.238 nan 8.240 nan 0.000 0.447 58 I N 3.917 124.446 120.570 -0.068 0.000 2.468 58 I HA 0.432 4.603 4.170 0.001 0.000 0.285 58 I C -0.725 175.319 176.117 -0.121 0.000 1.039 58 I CA -0.887 60.346 61.300 -0.112 0.000 1.074 58 I CB 1.630 39.571 38.000 -0.097 0.000 1.228 58 I HN 0.441 nan 8.210 nan 0.000 0.436 59 N N 5.612 124.231 118.700 -0.136 0.000 2.272 59 N HA 0.561 5.301 4.740 0.001 0.000 0.305 59 N C -1.316 174.048 175.510 -0.244 0.000 1.103 59 N CA -0.568 52.474 53.050 -0.013 0.000 0.791 59 N CB 2.462 41.089 38.487 0.234 0.000 1.356 59 N HN 0.357 nan 8.380 nan 0.000 0.486 60 Y N -0.758 119.592 120.300 0.084 0.000 2.686 60 Y HA 0.404 4.954 4.550 0.001 0.000 0.330 60 Y C 1.044 176.900 175.900 -0.073 0.000 1.082 60 Y CA -0.764 57.256 58.100 -0.134 0.000 1.158 60 Y CB 1.273 39.738 38.460 0.008 0.000 1.333 60 Y HN 0.275 nan 8.280 nan 0.000 0.519 61 T N 1.651 116.217 114.554 0.020 0.000 2.922 61 T HA 0.332 4.683 4.350 0.001 0.000 0.285 61 T C -2.625 172.211 174.700 0.226 0.000 1.005 61 T CA -2.132 60.072 62.100 0.173 0.000 1.061 61 T CB 0.395 69.317 68.868 0.090 0.000 1.007 61 T HN 0.241 nan 8.240 nan 0.000 0.502 62 P HA 0.022 nan 4.420 nan 0.000 0.198 62 P C -0.585 176.810 177.300 0.158 0.000 0.910 62 P CA 0.450 63.651 63.100 0.168 0.000 1.202 62 P CB -0.506 31.284 31.700 0.150 0.000 1.231 63 S N 2.256 118.040 115.700 0.140 0.000 2.998 63 S HA 0.652 5.123 4.470 0.001 0.000 0.323 63 S C -0.497 174.104 174.600 0.001 0.000 1.141 63 S CA -0.942 57.313 58.200 0.091 0.000 0.873 63 S CB 0.828 64.131 63.200 0.171 0.000 1.315 63 S HN 0.068 nan 8.310 nan 0.000 0.637 64 L N 1.201 122.372 121.223 -0.086 0.000 2.375 64 L HA 0.502 4.843 4.340 0.001 0.000 0.268 64 L C 1.074 177.866 176.870 -0.129 0.000 1.058 64 L CA -1.106 53.676 54.840 -0.098 0.000 0.803 64 L CB 0.915 42.904 42.059 -0.117 0.000 1.212 64 L HN 0.831 nan 8.230 nan 0.000 0.451 65 K N -0.378 119.964 120.400 -0.096 0.000 2.366 65 K HA -0.158 4.163 4.320 0.001 0.000 0.202 65 K C 0.273 176.790 176.600 -0.137 0.000 1.045 65 K CA 1.368 57.600 56.287 -0.091 0.000 0.934 65 K CB -0.051 32.414 32.500 -0.059 0.000 0.746 65 K HN 0.511 nan 8.250 nan 0.000 0.470 66 D N -0.957 119.336 120.400 -0.180 0.000 2.523 66 D HA 0.019 4.660 4.640 0.001 0.000 0.269 66 D C 0.835 176.967 176.300 -0.279 0.000 1.374 66 D CA -0.047 53.829 54.000 -0.207 0.000 0.820 66 D CB 0.464 41.179 40.800 -0.142 0.000 1.211 66 D HN -0.084 nan 8.370 nan 0.000 0.502 67 K N 0.766 120.955 120.400 -0.351 0.000 2.052 67 K HA -0.129 4.192 4.320 0.001 0.000 0.215 67 K C 0.102 176.264 176.600 -0.730 0.000 1.053 67 K CA 1.477 57.424 56.287 -0.567 0.000 0.934 67 K CB -0.205 31.882 32.500 -0.689 0.000 0.717 67 K HN 0.045 nan 8.250 nan 0.000 0.450 68 F N -0.744 119.046 119.950 -0.268 0.000 2.507 68 F HA 0.505 5.033 4.527 0.001 0.000 0.327 68 F C -0.258 175.376 175.800 -0.277 0.000 1.068 68 F CA -1.268 56.596 58.000 -0.228 0.000 0.965 68 F CB 1.438 40.365 39.000 -0.121 0.000 1.192 68 F HN -0.267 nan 8.300 nan 0.000 0.476 69 I N 3.390 124.028 120.570 0.113 0.000 2.497 69 I HA 0.393 4.563 4.170 0.001 0.000 0.284 69 I C -1.139 175.116 176.117 0.230 0.000 1.060 69 I CA -0.277 61.108 61.300 0.142 0.000 1.071 69 I CB 1.706 39.729 38.000 0.038 0.000 1.216 69 I HN 0.406 nan 8.210 nan 0.000 0.442 70 I N 5.524 126.320 120.570 0.375 0.000 2.362 70 I HA 0.521 4.692 4.170 0.001 0.000 0.289 70 I C 0.219 176.481 176.117 0.242 0.000 0.994 70 I CA -0.042 61.430 61.300 0.287 0.000 1.158 70 I CB 1.749 39.899 38.000 0.250 0.000 1.315 70 I HN 0.730 nan 8.210 nan 0.000 0.451 71 S N 6.137 122.003 115.700 0.278 0.000 2.811 71 S HA 0.920 5.390 4.470 0.001 0.000 0.311 71 S C -0.691 174.120 174.600 0.352 0.000 1.152 71 S CA -1.038 57.310 58.200 0.247 0.000 0.864 71 S CB 2.409 65.713 63.200 0.173 0.000 1.226 71 S HN 0.756 nan 8.310 nan 0.000 0.541 72 R N -0.566 120.123 120.500 0.315 0.000 2.579 72 R HA 0.589 4.930 4.340 0.001 0.000 0.260 72 R C -2.539 173.944 176.300 0.305 0.000 1.103 72 R CA -0.553 55.757 56.100 0.350 0.000 0.942 72 R CB 1.003 31.457 30.300 0.257 0.000 1.251 72 R HN 0.542 nan 8.270 nan 0.000 0.450 73 D N 2.085 122.693 120.400 0.347 0.000 2.477 73 D HA 0.231 4.871 4.640 0.001 0.000 0.239 73 D C -0.236 176.186 176.300 0.203 0.000 1.102 73 D CA -0.585 53.566 54.000 0.251 0.000 0.901 73 D CB 0.882 41.856 40.800 0.291 0.000 1.026 73 D HN 0.563 nan 8.370 nan 0.000 0.515 74 N N 2.442 121.256 118.700 0.190 0.000 2.192 74 N HA -0.169 4.571 4.740 0.001 0.000 0.188 74 N C 1.566 177.151 175.510 0.124 0.000 1.013 74 N CA 1.232 54.404 53.050 0.204 0.000 0.863 74 N CB -0.029 38.530 38.487 0.119 0.000 0.990 74 N HN 0.568 nan 8.380 nan 0.000 0.430 75 A N 0.724 123.593 122.820 0.082 0.000 1.969 75 A HA -0.070 4.250 4.320 0.001 0.000 0.218 75 A C 2.037 179.635 177.584 0.023 0.000 1.169 75 A CA 1.208 53.273 52.037 0.046 0.000 0.635 75 A CB -0.142 18.883 19.000 0.041 0.000 0.810 75 A HN 0.201 nan 8.150 nan 0.000 0.445 76 K N -1.585 118.832 120.400 0.028 0.000 2.393 76 K HA 0.043 4.363 4.320 0.001 0.000 0.193 76 K C -0.262 176.267 176.600 -0.118 0.000 1.026 76 K CA 0.482 56.760 56.287 -0.015 0.000 1.064 76 K CB 0.309 32.828 32.500 0.033 0.000 0.833 76 K HN 0.279 nan 8.250 nan 0.000 0.521 77 D N 0.243 120.548 120.400 -0.158 0.000 3.028 77 D HA -0.126 4.515 4.640 0.001 0.000 0.207 77 D C -0.623 175.154 176.300 -0.873 0.000 1.100 77 D CA 1.345 55.025 54.000 -0.534 0.000 0.995 77 D CB -1.176 39.334 40.800 -0.483 0.000 1.108 77 D HN 0.153 nan 8.370 nan 0.000 0.421 78 T N 0.416 114.736 114.554 -0.390 0.000 2.909 78 T HA 0.541 4.892 4.350 0.001 0.000 0.289 78 T C 0.250 174.803 174.700 -0.245 0.000 1.005 78 T CA -0.570 61.294 62.100 -0.394 0.000 1.084 78 T CB 1.876 70.488 68.868 -0.427 0.000 0.975 78 T HN 0.091 nan 8.240 nan 0.000 0.509 79 L N 2.941 124.029 121.223 -0.225 0.000 2.325 79 L HA 0.627 4.967 4.340 0.001 0.000 0.278 79 L C -1.661 175.195 176.870 -0.024 0.000 1.023 79 L CA -0.641 54.219 54.840 0.033 0.000 0.811 79 L CB 0.870 42.996 42.059 0.111 0.000 1.249 79 L HN 0.617 nan 8.230 nan 0.000 0.431 80 Y N 4.514 125.070 120.300 0.427 0.000 2.499 80 Y HA 0.696 5.246 4.550 0.001 0.000 0.347 80 Y C -0.910 175.147 175.900 0.262 0.000 0.987 80 Y CA -0.826 57.474 58.100 0.333 0.000 1.044 80 Y CB 2.089 40.648 38.460 0.165 0.000 1.245 80 Y HN 0.507 nan 8.280 nan 0.000 0.461 81 L N 3.109 124.367 121.223 0.058 0.000 2.406 81 L HA 0.512 4.852 4.340 0.001 0.000 0.272 81 L C -1.461 175.284 176.870 -0.208 0.000 0.980 81 L CA -0.608 54.027 54.840 -0.341 0.000 0.831 81 L CB 1.868 43.154 42.059 -1.288 0.000 1.253 81 L HN 0.660 nan 8.230 nan 0.000 0.406 82 Q N 5.845 125.590 119.800 -0.092 0.000 2.333 82 Q HA 0.612 4.953 4.340 0.001 0.000 0.265 82 Q C -1.061 174.891 176.000 -0.080 0.000 0.989 82 Q CA -0.418 55.333 55.803 -0.086 0.000 0.842 82 Q CB 2.513 31.221 28.738 -0.050 0.000 1.262 82 Q HN 0.595 nan 8.270 nan 0.000 0.451 83 I N 1.482 121.980 120.570 -0.119 0.000 2.392 83 I HA 0.326 4.496 4.170 0.001 0.000 0.295 83 I C -0.177 175.852 176.117 -0.147 0.000 0.985 83 I CA -0.554 60.676 61.300 -0.117 0.000 1.221 83 I CB 1.803 39.735 38.000 -0.113 0.000 1.366 83 I HN 0.502 nan 8.210 nan 0.000 0.467 84 S N 5.661 121.240 115.700 -0.203 0.000 2.509 84 S HA 0.359 4.829 4.470 0.001 0.000 0.297 84 S C -0.660 173.838 174.600 -0.171 0.000 1.118 84 S CA -0.932 57.164 58.200 -0.173 0.000 1.074 84 S CB 1.290 64.380 63.200 -0.183 0.000 1.038 84 S HN 0.518 nan 8.310 nan 0.000 0.498 85 K N 0.613 120.942 120.400 -0.118 0.000 4.838 85 K HA -0.123 4.197 4.320 0.001 0.000 0.300 85 K C -0.551 175.995 176.600 -0.090 0.000 0.861 85 K CA 0.194 56.425 56.287 -0.093 0.000 0.929 85 K CB -2.491 29.954 32.500 -0.092 0.000 1.772 85 K HN 0.560 nan 8.250 nan 0.000 0.422 86 V N 1.624 121.499 119.914 -0.065 0.000 2.427 86 V HA 0.226 4.346 4.120 0.001 0.000 0.268 86 V C 1.410 177.496 176.094 -0.012 0.000 1.046 86 V CA -0.569 61.706 62.300 -0.042 0.000 0.970 86 V CB 0.474 32.282 31.823 -0.025 0.000 1.001 86 V HN 0.597 nan 8.190 nan 0.000 0.476 87 R N 3.460 123.957 120.500 -0.006 0.000 2.519 87 R HA 0.447 4.787 4.340 0.001 0.000 0.244 87 R C 1.493 177.818 176.300 0.042 0.000 1.241 87 R CA 0.016 56.124 56.100 0.014 0.000 1.120 87 R CB 0.393 30.698 30.300 0.007 0.000 1.333 87 R HN 0.588 nan 8.270 nan 0.000 0.587 88 S N -0.825 114.904 115.700 0.048 0.000 2.461 88 S HA -0.069 4.402 4.470 0.001 0.000 0.228 88 S C 1.265 175.911 174.600 0.075 0.000 1.005 88 S CA 0.741 58.980 58.200 0.065 0.000 0.942 88 S CB -0.108 63.128 63.200 0.060 0.000 0.776 88 S HN 0.707 nan 8.310 nan 0.000 0.514 89 E N 1.663 121.905 120.200 0.071 0.000 2.265 89 E HA -0.066 4.285 4.350 0.001 0.000 0.196 89 E C 0.832 177.501 176.600 0.114 0.000 0.996 89 E CA 1.212 57.661 56.400 0.081 0.000 0.832 89 E CB -0.243 29.503 29.700 0.077 0.000 0.756 89 E HN 0.594 nan 8.360 nan 0.000 0.491 90 D N -0.503 119.978 120.400 0.136 0.000 2.349 90 D HA -0.015 4.626 4.640 0.001 0.000 0.224 90 D C -0.279 176.173 176.300 0.254 0.000 1.029 90 D CA 0.440 54.575 54.000 0.226 0.000 0.879 90 D CB 0.074 40.978 40.800 0.174 0.000 0.906 90 D HN -0.047 nan 8.370 nan 0.000 0.528 91 T N 1.241 115.892 114.554 0.163 0.000 2.738 91 T HA 0.598 4.949 4.350 0.001 0.000 0.294 91 T C 0.120 174.886 174.700 0.110 0.000 0.914 91 T CA -0.234 61.956 62.100 0.149 0.000 1.052 91 T CB 0.756 69.691 68.868 0.111 0.000 0.897 91 T HN 0.112 nan 8.240 nan 0.000 0.522 92 A N 3.316 126.212 122.820 0.128 0.000 0.000 92 A HA 0.763 5.084 4.320 0.001 0.000 0.000 92 A C -1.849 175.703 177.584 -0.054 0.000 0.000 92 A CA -0.835 51.164 52.037 -0.063 0.000 0.000 92 A CB 0.879 19.674 19.000 -0.343 0.000 0.000 92 A HN 0.610 nan 8.150 nan 0.000 0.000 93 L N 0.490 121.595 121.223 -0.198 0.000 2.275 93 L HA 0.671 5.012 4.340 0.001 0.000 0.288 93 L C -1.612 175.024 176.870 -0.391 0.000 1.046 93 L CA -0.146 54.560 54.840 -0.224 0.000 0.805 93 L CB 0.492 42.366 42.059 -0.309 0.000 1.193 93 L HN 0.529 nan 8.230 nan 0.000 0.426 94 Y N 4.937 125.138 120.300 -0.166 0.000 2.342 94 Y HA 0.449 4.999 4.550 0.001 0.000 0.338 94 Y C -0.889 175.094 175.900 0.139 0.000 0.965 94 Y CA -0.252 57.867 58.100 0.033 0.000 1.159 94 Y CB 0.948 39.455 38.460 0.079 0.000 1.157 94 Y HN 0.437 nan 8.280 nan 0.000 0.486 95 Y N 2.166 122.739 120.300 0.456 0.000 2.342 95 Y HA 0.433 4.983 4.550 0.001 0.000 0.334 95 Y C 0.338 176.318 175.900 0.133 0.000 1.067 95 Y CA -1.651 56.640 58.100 0.318 0.000 1.128 95 Y CB 1.053 39.735 38.460 0.370 0.000 1.200 95 Y HN 0.665 nan 8.280 nan 0.000 0.464 96 c N 1.526 120.048 118.600 -0.129 0.000 2.319 96 c HA 0.971 5.542 4.570 0.001 0.000 0.335 96 c C 0.041 173.944 174.090 -0.313 0.000 1.274 96 c CA -0.730 55.187 56.329 -0.685 0.000 1.806 96 c CB -0.589 41.198 42.510 -1.205 0.000 2.329 96 c HN 0.969 nan 8.230 nan 0.000 0.524 97 A N 4.969 127.598 122.820 -0.318 0.000 2.355 97 A HA 0.782 5.103 4.320 0.001 0.000 0.317 97 A C -0.169 177.312 177.584 -0.172 0.000 1.094 97 A CA -0.638 51.203 52.037 -0.326 0.000 0.764 97 A CB 0.897 19.521 19.000 -0.626 0.000 1.230 97 A HN 1.037 nan 8.150 nan 0.000 0.448 98 R N 3.029 123.426 120.500 -0.171 0.000 2.340 98 R HA 0.480 4.820 4.340 0.001 0.000 0.300 98 R C -1.407 174.874 176.300 -0.032 0.000 1.069 98 R CA -0.216 55.810 56.100 -0.124 0.000 0.984 98 R CB 0.249 30.321 30.300 -0.380 0.000 1.003 98 R HN 0.710 nan 8.270 nan 0.000 0.459 99 L N 5.025 126.332 121.223 0.139 0.000 2.309 99 L HA 0.474 4.814 4.340 0.001 0.000 0.282 99 L C -0.706 176.447 176.870 0.471 0.000 1.036 99 L CA -0.563 54.406 54.840 0.215 0.000 0.806 99 L CB 1.061 43.222 42.059 0.170 0.000 1.220 99 L HN 0.655 nan 8.230 nan 0.000 0.429 100 Y N 2.369 122.653 120.300 -0.027 0.000 2.900 100 Y HA 0.557 5.108 4.550 0.002 0.000 0.318 100 Y C -1.353 173.742 175.900 -1.342 0.000 1.457 100 Y CA -1.089 56.739 58.100 -0.452 0.000 1.082 100 Y CB 1.870 40.203 38.460 -0.212 0.000 1.419 100 Y HN 0.443 nan 8.280 nan 0.000 0.459 101 Y N -0.911 118.264 120.300 -1.875 0.000 2.597 101 Y HA 0.759 5.310 4.550 0.001 0.000 0.340 101 Y C -0.039 175.396 175.900 -0.775 0.000 1.097 101 Y CA -0.661 56.458 58.100 -1.633 0.000 1.037 101 Y CB 1.250 38.562 38.460 -1.913 0.000 1.305 101 Y HN 0.649 nan 8.280 nan 0.000 0.463 102 G N 0.363 108.985 108.800 -0.297 0.000 2.593 102 G HA2 -0.019 3.941 3.960 0.001 0.000 0.212 102 G HA3 -0.019 3.941 3.960 0.001 0.000 0.212 102 G C 0.142 175.014 174.900 -0.047 0.000 1.934 102 G CA -0.061 44.959 45.100 -0.134 0.000 0.861 102 G HN 0.650 nan 8.290 nan 0.000 0.629 103 Y N 1.207 121.546 120.300 0.065 0.000 2.574 103 Y HA 0.202 4.753 4.550 0.001 0.000 0.294 103 Y C 2.282 178.203 175.900 0.034 0.000 1.142 103 Y CA 0.583 58.736 58.100 0.090 0.000 1.314 103 Y CB 0.091 38.659 38.460 0.180 0.000 0.991 103 Y HN 0.506 nan 8.280 nan 0.000 0.555 104 G N -2.806 106.073 108.800 0.132 0.000 2.672 104 G HA2 -0.179 3.782 3.960 0.001 0.000 0.197 104 G HA3 -0.179 3.782 3.960 0.001 0.000 0.197 104 G C -0.503 174.203 174.900 -0.323 0.000 0.995 104 G CA -0.707 44.281 45.100 -0.187 0.000 0.754 104 G HN 0.162 nan 8.290 nan 0.000 0.505 105 Y N 0.792 121.069 120.300 -0.039 0.000 2.404 105 Y HA 0.584 5.135 4.550 0.001 0.000 0.344 105 Y C 0.496 176.367 175.900 -0.049 0.000 0.995 105 Y CA -1.204 56.907 58.100 0.018 0.000 1.201 105 Y CB 0.287 38.779 38.460 0.052 0.000 1.151 105 Y HN 0.184 nan 8.280 nan 0.000 0.517 106 W N 4.406 125.609 121.300 -0.162 0.000 2.150 106 W HA 0.296 4.956 4.660 0.001 0.000 0.341 106 W C -0.296 176.079 176.519 -0.240 0.000 1.276 106 W CA -0.325 56.814 57.345 -0.344 0.000 1.238 106 W CB 0.100 29.250 29.460 -0.516 0.000 1.128 106 W HN 0.474 nan 8.180 nan 0.000 0.581 107 Y N -0.799 119.498 120.300 -0.005 0.000 2.665 107 Y HA 0.709 5.259 4.550 0.001 0.000 0.336 107 Y C -1.306 174.487 175.900 -0.178 0.000 1.085 107 Y CA -3.503 54.578 58.100 -0.032 0.000 1.096 107 Y CB 0.304 38.814 38.460 0.083 0.000 1.301 107 Y HN 0.191 nan 8.280 nan 0.000 0.493 108 F N 1.667 121.849 119.950 0.387 0.000 2.334 108 F HA 0.299 4.826 4.527 0.001 0.000 0.365 108 F C 0.854 176.765 175.800 0.186 0.000 1.124 108 F CA -0.444 57.618 58.000 0.103 0.000 1.166 108 F CB 0.799 39.689 39.000 -0.183 0.000 1.355 108 F HN 0.737 nan 8.300 nan 0.000 0.532 109 D N 2.019 122.592 120.400 0.289 0.000 2.087 109 D HA -0.044 4.596 4.640 0.001 0.000 0.201 109 D C -0.085 176.281 176.300 0.110 0.000 0.980 109 D CA 1.369 55.522 54.000 0.255 0.000 0.849 109 D CB 0.398 41.331 40.800 0.221 0.000 1.001 109 D HN 0.123 nan 8.370 nan 0.000 0.452 110 V N 0.712 120.609 119.914 -0.028 0.000 2.448 110 V HA 0.337 4.458 4.120 0.001 0.000 0.295 110 V C -0.986 175.109 176.094 0.001 0.000 1.025 110 V CA -0.776 61.514 62.300 -0.017 0.000 0.859 110 V CB 1.324 33.028 31.823 -0.199 0.000 0.988 110 V HN 0.206 nan 8.190 nan 0.000 0.431 111 W N 2.612 123.857 121.300 -0.091 0.000 2.449 111 W HA 0.700 5.360 4.660 0.000 0.000 0.331 111 W C 0.944 177.425 176.519 -0.063 0.000 1.119 111 W CA -0.085 57.204 57.345 -0.093 0.000 1.240 111 W CB 1.069 30.401 29.460 -0.214 0.000 1.251 111 W HN 0.763 nan 8.180 nan 0.000 0.576 112 G N 0.484 109.421 108.800 0.228 0.000 2.570 112 G HA2 0.397 4.358 3.960 0.001 0.000 0.276 112 G HA3 0.397 4.358 3.960 0.001 0.000 0.276 112 G C 0.595 175.679 174.900 0.308 0.000 1.346 112 G CA 0.023 45.249 45.100 0.209 0.000 1.034 112 G HN 0.666 nan 8.290 nan 0.000 0.512 113 A N -1.909 121.065 122.820 0.258 0.000 2.095 113 A HA 0.573 4.893 4.320 0.001 0.000 0.212 113 A C 1.373 179.147 177.584 0.317 0.000 1.162 113 A CA 1.432 53.621 52.037 0.253 0.000 0.753 113 A CB -0.629 18.450 19.000 0.131 0.000 0.840 113 A HN 2.530 nan 8.150 nan 0.000 0.468 114 G N -1.567 107.392 108.800 0.266 0.000 2.712 114 G HA2 0.184 4.144 3.960 0.001 0.000 0.686 114 G HA3 0.184 4.144 3.960 0.001 0.000 0.686 114 G C -0.488 174.441 174.900 0.049 0.000 1.181 114 G CA -0.473 44.637 45.100 0.016 0.000 0.762 114 G HN 0.837 nan 8.290 nan 0.000 0.641 115 T N 0.867 115.468 114.554 0.079 0.000 2.856 115 T HA 0.751 5.101 4.350 0.001 0.000 0.283 115 T C 0.197 174.934 174.700 0.061 0.000 1.008 115 T CA -0.300 61.842 62.100 0.070 0.000 0.997 115 T CB 1.900 70.827 68.868 0.099 0.000 0.992 115 T HN 0.871 nan 8.240 nan 0.000 0.454 116 T N 1.989 116.555 114.554 0.019 0.000 2.799 116 T HA 0.529 4.880 4.350 0.001 0.000 0.286 116 T C -0.148 174.574 174.700 0.037 0.000 0.973 116 T CA -0.650 61.464 62.100 0.023 0.000 1.035 116 T CB 0.966 69.814 68.868 -0.033 0.000 0.932 116 T HN 0.417 nan 8.240 nan 0.000 0.469 117 V N 4.149 124.125 119.914 0.104 0.000 2.409 117 V HA 0.456 4.577 4.120 0.001 0.000 0.291 117 V C 0.112 176.250 176.094 0.074 0.000 1.020 117 V CA -0.833 61.510 62.300 0.071 0.000 0.848 117 V CB 1.553 33.416 31.823 0.068 0.000 0.990 117 V HN 1.084 nan 8.190 nan 0.000 0.430 118 T N 3.180 117.752 114.554 0.030 0.000 2.772 118 T HA 0.516 4.866 4.350 0.001 0.000 0.288 118 T C -0.351 174.402 174.700 0.088 0.000 0.994 118 T CA -0.563 61.565 62.100 0.047 0.000 0.951 118 T CB 1.397 70.241 68.868 -0.041 0.000 0.933 118 T HN 0.245 nan 8.240 nan 0.000 0.447 119 V N 3.367 123.346 119.914 0.108 0.000 2.353 119 V HA 0.646 4.767 4.120 0.001 0.000 0.264 119 V C 0.313 176.491 176.094 0.141 0.000 1.049 119 V CA -0.107 62.256 62.300 0.105 0.000 0.896 119 V CB 0.496 32.367 31.823 0.081 0.000 1.025 119 V HN 1.016 nan 8.190 nan 0.000 0.475 120 S N 2.724 118.527 115.700 0.171 0.000 2.565 120 S HA 0.368 4.838 4.470 0.001 0.000 0.269 120 S C 0.911 175.592 174.600 0.135 0.000 1.153 120 S CA -0.208 58.106 58.200 0.191 0.000 0.835 120 S CB 2.292 65.719 63.200 0.378 0.000 1.122 120 S HN 0.575 nan 8.310 nan 0.000 0.462 121 S N 1.504 117.241 115.700 0.061 0.000 2.402 121 S HA 0.139 4.609 4.470 0.001 0.000 0.229 121 S C 1.242 175.840 174.600 -0.003 0.000 1.021 121 S CA 0.914 59.125 58.200 0.018 0.000 0.974 121 S CB -0.539 62.652 63.200 -0.014 0.000 0.800 121 S HN 0.953 nan 8.310 nan 0.000 0.484 122 A N 1.736 124.510 122.820 -0.078 0.000 2.339 122 A HA 0.281 4.601 4.320 0.001 0.000 0.272 122 A C 0.394 177.965 177.584 -0.022 0.000 1.182 122 A CA 0.314 52.230 52.037 -0.202 0.000 0.819 122 A CB 0.116 18.684 19.000 -0.720 0.000 1.115 122 A HN 0.378 nan 8.150 nan 0.000 0.512 123 K N -0.908 119.478 120.400 -0.024 0.000 2.221 123 K HA 0.483 4.803 4.320 0.001 0.000 0.243 123 K C -0.761 175.984 176.600 0.241 0.000 0.968 123 K CA -0.409 55.939 56.287 0.101 0.000 0.846 123 K CB 1.620 34.149 32.500 0.049 0.000 1.141 123 K HN 0.573 nan 8.250 nan 0.000 0.434 124 T N 2.243 116.937 114.554 0.234 0.000 2.751 124 T HA 0.119 4.469 4.350 0.001 0.000 0.290 124 T C -0.509 174.343 174.700 0.253 0.000 0.919 124 T CA -0.060 62.208 62.100 0.281 0.000 1.136 124 T CB -0.065 68.916 68.868 0.188 0.000 0.875 124 T HN 0.442 nan 8.240 nan 0.000 0.532 125 T N 6.309 121.057 114.554 0.323 0.000 2.809 125 T HA 0.382 4.733 4.350 0.001 0.000 0.296 125 T C -2.572 172.258 174.700 0.216 0.000 1.015 125 T CA -1.788 60.449 62.100 0.228 0.000 0.954 125 T CB 1.257 70.234 68.868 0.181 0.000 0.950 125 T HN 0.257 nan 8.240 nan 0.000 0.450 126 P HA 0.141 nan 4.420 nan 0.000 0.265 126 P C -2.401 174.914 177.300 0.024 0.000 1.193 126 P CA -1.154 62.020 63.100 0.124 0.000 0.765 126 P CB -0.299 31.466 31.700 0.108 0.000 0.823 127 P HA 0.103 nan 4.420 nan 0.000 0.274 127 P C -0.524 176.739 177.300 -0.062 0.000 1.256 127 P CA -0.064 63.023 63.100 -0.022 0.000 0.795 127 P CB 0.618 32.239 31.700 -0.132 0.000 1.038 128 S N -0.286 115.357 115.700 -0.096 0.000 2.472 128 S HA 0.457 4.928 4.470 0.001 0.000 0.303 128 S C -0.336 173.956 174.600 -0.514 0.000 1.099 128 S CA -0.631 57.384 58.200 -0.308 0.000 1.077 128 S CB 1.123 64.150 63.200 -0.288 0.000 1.031 128 S HN 0.200 nan 8.310 nan 0.000 0.487 129 V N 3.917 123.471 119.914 -0.601 0.000 2.444 129 V HA 0.445 4.565 4.120 0.001 0.000 0.294 129 V C -1.607 174.189 176.094 -0.497 0.000 1.022 129 V CA -0.662 61.373 62.300 -0.442 0.000 0.850 129 V CB 0.645 32.331 31.823 -0.228 0.000 0.992 129 V HN 0.832 nan 8.190 nan 0.000 0.426 130 Y N 6.119 126.440 120.300 0.035 0.000 2.350 130 Y HA 0.546 5.097 4.550 0.001 0.000 0.338 130 Y C -2.258 173.679 175.900 0.062 0.000 0.961 130 Y CA -3.332 54.796 58.100 0.046 0.000 1.100 130 Y CB 1.841 40.330 38.460 0.049 0.000 1.179 130 Y HN 0.421 nan 8.280 nan 0.000 0.454 131 P HA 0.206 nan 4.420 nan 0.000 0.275 131 P C -0.859 176.550 177.300 0.180 0.000 1.227 131 P CA -0.064 63.145 63.100 0.181 0.000 0.781 131 P CB 1.318 33.120 31.700 0.169 0.000 0.906 132 L N 2.145 123.470 121.223 0.171 0.000 2.384 132 L HA 0.569 4.909 4.340 0.001 0.000 0.261 132 L C 0.561 177.484 176.870 0.089 0.000 1.024 132 L CA -0.800 54.117 54.840 0.128 0.000 0.899 132 L CB 1.248 43.380 42.059 0.121 0.000 1.243 132 L HN 0.328 nan 8.230 nan 0.000 0.449 133 A N 3.910 126.799 122.820 0.114 0.000 2.264 133 A HA 0.915 5.235 4.320 0.001 0.000 0.304 133 A C -2.330 175.312 177.584 0.098 0.000 1.100 133 A CA -1.195 50.913 52.037 0.119 0.000 0.839 133 A CB 0.215 19.395 19.000 0.300 0.000 1.121 133 A HN 0.409 nan 8.150 nan 0.000 0.496 134 P HA 0.364 nan 4.420 nan 0.000 0.276 134 P C 0.251 177.603 177.300 0.086 0.000 1.261 134 P CA -0.167 62.977 63.100 0.073 0.000 0.800 134 P CB 0.299 32.039 31.700 0.067 0.000 1.066 135 G N 0.398 109.234 108.800 0.059 0.000 2.254 135 G HA2 0.032 3.992 3.960 0.001 0.000 0.253 135 G HA3 0.032 3.992 3.960 0.001 0.000 0.253 135 G C 1.128 176.062 174.900 0.057 0.000 1.246 135 G CA -0.056 45.075 45.100 0.051 0.000 0.946 135 G HN 0.387 nan 8.290 nan 0.000 0.474 136 S N 2.220 117.954 115.700 0.056 0.000 2.426 136 S HA -0.281 4.190 4.470 0.001 0.000 0.253 136 S C 1.958 176.587 174.600 0.049 0.000 1.104 136 S CA 1.820 60.052 58.200 0.054 0.000 1.158 136 S CB -0.260 62.964 63.200 0.039 0.000 1.043 136 S HN 1.143 nan 8.310 nan 0.000 0.443 137 A N 0.856 123.699 122.820 0.038 0.000 2.666 137 A HA 0.652 4.972 4.320 0.001 0.000 0.312 137 A C -0.027 177.579 177.584 0.037 0.000 1.471 137 A CA 0.021 52.078 52.037 0.033 0.000 1.134 137 A CB -0.266 18.748 19.000 0.024 0.000 1.129 137 A HN 0.498 nan 8.150 nan 0.000 0.539 138 A N 1.928 124.776 122.820 0.047 0.000 2.355 138 A HA 0.692 5.012 4.320 0.001 0.000 0.317 138 A C 0.613 178.223 177.584 0.044 0.000 1.094 138 A CA -0.047 52.018 52.037 0.047 0.000 0.764 138 A CB 1.032 20.070 19.000 0.063 0.000 1.230 138 A HN 1.805 nan 8.150 nan 0.000 0.448 139 A N 2.224 125.064 122.820 0.032 0.000 2.626 139 A HA 0.458 4.778 4.320 0.001 0.000 0.238 139 A C 1.066 178.669 177.584 0.032 0.000 1.641 139 A CA 0.456 52.509 52.037 0.028 0.000 1.449 139 A CB -1.409 17.602 19.000 0.019 0.000 0.888 139 A HN 2.016 nan 8.150 nan 0.000 0.628 140 A N 0.519 123.367 122.820 0.046 0.000 2.544 140 A HA 0.395 4.716 4.320 0.001 0.000 0.286 140 A C 1.268 178.878 177.584 0.043 0.000 1.274 140 A CA 0.636 52.707 52.037 0.057 0.000 0.943 140 A CB -0.887 18.167 19.000 0.090 0.000 1.032 140 A HN 1.241 nan 8.150 nan 0.000 0.560 141 A N 2.529 125.368 122.820 0.031 0.000 3.720 141 A HA 0.367 4.688 4.320 0.001 0.000 0.157 141 A C 2.045 179.643 177.584 0.024 0.000 1.736 141 A CA 0.929 52.979 52.037 0.023 0.000 1.289 141 A CB -0.828 18.180 19.000 0.015 0.000 1.598 141 A HN 0.708 nan 8.150 nan 0.000 0.692 142 S N -0.896 114.814 115.700 0.016 0.000 2.406 142 S HA 0.133 4.604 4.470 0.001 0.000 0.228 142 S C 0.391 175.000 174.600 0.014 0.000 1.020 142 S CA 0.847 59.056 58.200 0.015 0.000 0.965 142 S CB -0.161 63.043 63.200 0.008 0.000 0.798 142 S HN 0.434 nan 8.310 nan 0.000 0.488 143 M N 1.364 120.968 119.600 0.008 0.000 2.259 143 M HA 0.456 4.937 4.480 0.001 0.000 0.304 143 M C -0.995 175.297 176.300 -0.012 0.000 1.019 143 M CA -0.724 54.572 55.300 -0.007 0.000 0.922 143 M CB 1.457 34.046 32.600 -0.018 0.000 1.600 143 M HN -0.109 nan 8.290 nan 0.000 0.433 144 V N 3.767 123.666 119.914 -0.025 0.000 2.398 144 V HA 0.604 4.725 4.120 0.001 0.000 0.286 144 V C -0.442 175.557 176.094 -0.158 0.000 1.026 144 V CA 0.066 62.331 62.300 -0.057 0.000 0.868 144 V CB 1.811 33.638 31.823 0.008 0.000 0.982 144 V HN 0.921 nan 8.190 nan 0.000 0.443 145 T N 8.747 123.209 114.554 -0.154 0.000 2.771 145 T HA 0.659 5.010 4.350 0.001 0.000 0.281 145 T C -0.406 174.150 174.700 -0.241 0.000 0.982 145 T CA -0.109 61.878 62.100 -0.188 0.000 0.978 145 T CB 0.712 69.520 68.868 -0.099 0.000 0.930 145 T HN 0.565 nan 8.240 nan 0.000 0.447 146 L N 1.782 122.799 121.223 -0.344 0.000 2.283 146 L HA 1.009 5.349 4.340 0.001 0.000 0.259 146 L C 0.520 177.264 176.870 -0.210 0.000 1.027 146 L CA -1.112 53.540 54.840 -0.314 0.000 0.828 146 L CB 2.169 43.920 42.059 -0.513 0.000 1.380 146 L HN 0.768 nan 8.230 nan 0.000 0.425 147 G N -0.875 107.944 108.800 0.033 0.000 2.645 147 G HA2 0.599 4.560 3.960 0.001 0.000 0.292 147 G HA3 0.599 4.560 3.960 0.001 0.000 0.292 147 G C -1.781 173.385 174.900 0.442 0.000 1.415 147 G CA -0.458 44.827 45.100 0.309 0.000 0.785 147 G HN 0.954 nan 8.290 nan 0.000 0.483 148 c N -0.755 118.107 118.600 0.438 0.000 2.797 148 c HA 0.852 5.422 4.570 0.001 0.000 0.306 148 c C -0.603 173.591 174.090 0.173 0.000 1.207 148 c CA -1.134 55.329 56.329 0.223 0.000 1.507 148 c CB 0.642 43.193 42.510 0.068 0.000 2.028 148 c HN 0.963 nan 8.230 nan 0.000 0.475 149 L N 3.637 124.962 121.223 0.171 0.000 2.275 149 L HA 0.756 5.097 4.340 0.001 0.000 0.288 149 L C -0.479 176.469 176.870 0.129 0.000 1.046 149 L CA 0.030 54.983 54.840 0.188 0.000 0.805 149 L CB 1.289 43.504 42.059 0.259 0.000 1.193 149 L HN 0.739 nan 8.230 nan 0.000 0.426 150 V N 6.246 126.239 119.914 0.132 0.000 2.378 150 V HA 0.589 4.709 4.120 0.001 0.000 0.288 150 V C -0.249 175.977 176.094 0.221 0.000 1.016 150 V CA -0.619 61.745 62.300 0.107 0.000 0.840 150 V CB 1.045 32.915 31.823 0.078 0.000 0.994 150 V HN 0.878 nan 8.190 nan 0.000 0.431 151 K N 2.748 123.262 120.400 0.190 0.000 2.536 151 K HA 0.746 5.066 4.320 0.001 0.000 0.269 151 K C 0.255 176.945 176.600 0.150 0.000 0.965 151 K CA -0.227 56.172 56.287 0.187 0.000 0.860 151 K CB 2.214 34.820 32.500 0.178 0.000 1.423 151 K HN 1.109 nan 8.250 nan 0.000 0.438 152 G N 1.071 109.914 108.800 0.072 0.000 2.171 152 G HA2 -0.247 3.713 3.960 0.001 0.000 0.238 152 G HA3 -0.247 3.713 3.960 0.001 0.000 0.238 152 G C -0.747 174.210 174.900 0.095 0.000 1.039 152 G CA 0.753 45.889 45.100 0.060 0.000 0.759 152 G HN 0.845 nan 8.290 nan 0.000 0.501 153 Y N -1.745 118.581 120.300 0.042 0.000 2.487 153 Y HA 0.877 5.428 4.550 0.001 0.000 0.337 153 Y C -0.672 175.376 175.900 0.247 0.000 1.076 153 Y CA -3.251 54.834 58.100 -0.024 0.000 1.115 153 Y CB 1.536 39.776 38.460 -0.366 0.000 1.235 153 Y HN 0.327 nan 8.280 nan 0.000 0.468 154 F N 4.423 124.527 119.950 0.256 0.000 2.615 154 F HA 0.660 5.188 4.527 0.001 0.000 0.312 154 F C -2.789 173.280 175.800 0.449 0.000 1.119 154 F CA -2.222 55.989 58.000 0.351 0.000 0.979 154 F CB 2.456 41.573 39.000 0.194 0.000 1.266 154 F HN 0.446 nan 8.300 nan 0.000 0.444 155 P HA 0.292 nan 4.420 nan 0.000 0.340 155 P C -1.029 176.229 177.300 -0.070 0.000 1.327 155 P CA -0.050 62.673 63.100 -0.627 0.000 0.823 155 P CB 1.030 32.239 31.700 -0.820 0.000 1.953 156 E N -0.283 119.720 120.200 -0.328 0.000 2.250 156 E HA 0.421 4.771 4.350 0.001 0.000 0.269 156 E C -1.939 174.585 176.600 -0.126 0.000 1.018 156 E CA -1.407 54.853 56.400 -0.234 0.000 0.873 156 E CB 0.617 30.040 29.700 -0.462 0.000 1.134 156 E HN 0.363 nan 8.360 nan 0.000 0.403 157 P HA 0.392 nan 4.420 nan 0.000 0.330 157 P C -0.812 176.439 177.300 -0.083 0.000 1.274 157 P CA -0.525 62.528 63.100 -0.079 0.000 0.802 157 P CB 0.868 32.523 31.700 -0.075 0.000 1.384 158 V N -4.553 115.273 119.914 -0.146 0.000 3.141 158 V HA 0.914 5.034 4.120 0.001 0.000 0.312 158 V C -0.665 175.357 176.094 -0.120 0.000 1.157 158 V CA -0.782 61.407 62.300 -0.185 0.000 1.041 158 V CB 1.159 32.743 31.823 -0.398 0.000 1.071 158 V HN 0.791 nan 8.190 nan 0.000 0.441 159 T N -0.667 113.819 114.554 -0.114 0.000 2.824 159 T HA 0.794 5.145 4.350 0.001 0.000 0.282 159 T C -0.853 173.778 174.700 -0.115 0.000 0.993 159 T CA -0.651 61.395 62.100 -0.090 0.000 0.967 159 T CB 1.382 70.208 68.868 -0.070 0.000 0.960 159 T HN 0.968 nan 8.240 nan 0.000 0.441 160 V N 3.911 123.762 119.914 -0.106 0.000 2.407 160 V HA 0.688 4.808 4.120 0.001 0.000 0.291 160 V C 0.534 176.540 176.094 -0.146 0.000 1.018 160 V CA -0.622 61.577 62.300 -0.169 0.000 0.842 160 V CB 1.463 33.185 31.823 -0.169 0.000 0.996 160 V HN 1.253 nan 8.190 nan 0.000 0.426 161 T N 0.665 115.101 114.554 -0.197 0.000 2.932 161 T HA 0.714 5.065 4.350 0.001 0.000 0.289 161 T C -1.182 173.385 174.700 -0.220 0.000 1.039 161 T CA -0.663 61.376 62.100 -0.102 0.000 1.024 161 T CB 1.720 70.558 68.868 -0.051 0.000 1.090 161 T HN 0.420 nan 8.240 nan 0.000 0.496 162 W N 1.017 122.299 121.300 -0.031 0.000 2.529 162 W HA 0.518 5.178 4.660 0.000 0.000 0.321 162 W C -0.083 176.428 176.519 -0.015 0.000 1.047 162 W CA -0.450 56.881 57.345 -0.024 0.000 1.216 162 W CB 0.820 30.260 29.460 -0.034 0.000 1.357 162 W HN 0.772 nan 8.180 nan 0.000 0.489 163 N N 2.294 121.116 118.700 0.203 0.000 2.667 163 N HA -0.236 4.505 4.740 0.001 0.000 0.263 163 N C 0.211 175.763 175.510 0.071 0.000 1.038 163 N CA 1.556 54.681 53.050 0.124 0.000 0.749 163 N CB -1.578 36.992 38.487 0.138 0.000 0.892 163 N HN 0.576 nan 8.380 nan 0.000 0.546 164 S N -2.334 113.385 115.700 0.030 0.000 3.419 164 S HA -0.201 4.269 4.470 0.001 0.000 0.350 164 S C 1.469 176.081 174.600 0.020 0.000 1.128 164 S CA 2.018 60.224 58.200 0.010 0.000 0.999 164 S CB -1.542 61.664 63.200 0.010 0.000 0.923 164 S HN 1.664 nan 8.310 nan 0.000 0.522 165 G N -0.288 108.538 108.800 0.042 0.000 2.205 165 G HA2 -0.366 3.595 3.960 0.001 0.000 0.261 165 G HA3 -0.366 3.595 3.960 0.001 0.000 0.261 165 G C 0.939 175.865 174.900 0.044 0.000 0.980 165 G CA 0.927 46.053 45.100 0.044 0.000 0.632 165 G HN 1.651 nan 8.290 nan 0.000 0.533 166 S N -1.172 114.556 115.700 0.047 0.000 2.474 166 S HA 0.350 4.821 4.470 0.001 0.000 0.235 166 S C 0.919 175.545 174.600 0.042 0.000 0.997 166 S CA 1.090 59.313 58.200 0.038 0.000 0.949 166 S CB 0.280 63.502 63.200 0.037 0.000 0.766 166 S HN 0.877 nan 8.310 nan 0.000 0.517 167 L N 1.367 122.632 121.223 0.070 0.000 2.264 167 L HA 0.769 5.109 4.340 0.001 0.000 0.287 167 L C 0.435 177.338 176.870 0.056 0.000 1.039 167 L CA -0.397 54.479 54.840 0.059 0.000 0.829 167 L CB 0.743 42.856 42.059 0.090 0.000 1.211 167 L HN 0.158 nan 8.230 nan 0.000 0.427 168 A N 4.124 126.947 122.820 0.006 0.000 2.016 168 A HA 0.679 5.000 4.320 0.001 0.000 0.202 168 A C 0.896 178.443 177.584 -0.061 0.000 1.632 168 A CA 0.524 52.555 52.037 -0.010 0.000 0.891 168 A CB -0.500 18.493 19.000 -0.012 0.000 1.103 168 A HN 0.670 nan 8.150 nan 0.000 0.547 169 A N -0.168 122.611 122.820 -0.068 0.000 2.477 169 A HA 0.464 4.784 4.320 0.001 0.000 0.246 169 A C 1.276 178.783 177.584 -0.129 0.000 1.078 169 A CA 0.597 52.578 52.037 -0.094 0.000 0.770 169 A CB -0.855 18.105 19.000 -0.067 0.000 1.011 169 A HN 2.243 nan 8.150 nan 0.000 0.494 170 G N 0.739 109.440 108.800 -0.166 0.000 2.204 170 G HA2 0.005 3.966 3.960 0.001 0.000 0.244 170 G HA3 0.005 3.966 3.960 0.001 0.000 0.244 170 G C -0.231 174.517 174.900 -0.255 0.000 1.062 170 G CA 0.044 45.034 45.100 -0.183 0.000 0.798 170 G HN 1.483 nan 8.290 nan 0.000 0.496 171 V N 0.238 119.955 119.914 -0.328 0.000 2.588 171 V HA 0.694 4.814 4.120 0.001 0.000 0.304 171 V C -0.311 175.507 176.094 -0.460 0.000 1.042 171 V CA -0.968 61.158 62.300 -0.290 0.000 0.877 171 V CB 2.014 33.763 31.823 -0.123 0.000 0.996 171 V HN 0.445 nan 8.190 nan 0.000 0.425 172 H N 1.140 120.112 119.070 -0.163 0.000 2.658 172 H HA 0.588 5.145 4.556 0.001 0.000 0.337 172 H C -0.449 174.616 175.328 -0.438 0.000 1.009 172 H CA -0.358 55.471 56.048 -0.365 0.000 1.231 172 H CB 1.810 31.236 29.762 -0.561 0.000 1.508 172 H HN 0.589 nan 8.280 nan 0.000 0.517 173 T N 4.585 118.981 114.554 -0.264 0.000 2.788 173 T HA 0.277 4.627 4.350 0.001 0.000 0.296 173 T C -0.361 174.217 174.700 -0.203 0.000 1.009 173 T CA -0.649 61.366 62.100 -0.141 0.000 0.949 173 T CB -0.092 68.771 68.868 -0.009 0.000 0.946 173 T HN 0.231 nan 8.240 nan 0.000 0.453 174 F N 3.863 123.886 119.950 0.122 0.000 2.399 174 F HA 0.378 4.906 4.527 0.001 0.000 0.342 174 F C -1.742 174.114 175.800 0.092 0.000 1.106 174 F CA -2.519 55.540 58.000 0.098 0.000 1.196 174 F CB 0.028 39.079 39.000 0.086 0.000 1.163 174 F HN 0.318 nan 8.300 nan 0.000 0.547 175 P HA 0.116 nan 4.420 nan 0.000 0.265 175 P C -0.737 176.678 177.300 0.192 0.000 1.193 175 P CA -0.232 62.970 63.100 0.171 0.000 0.765 175 P CB 0.441 32.226 31.700 0.142 0.000 0.823 176 A N 3.100 126.029 122.820 0.182 0.000 2.483 176 A HA 0.384 4.704 4.320 0.001 0.000 0.238 176 A C 0.279 178.001 177.584 0.231 0.000 1.070 176 A CA -0.061 52.112 52.037 0.228 0.000 0.770 176 A CB -0.292 18.852 19.000 0.241 0.000 1.008 176 A HN 0.477 nan 8.150 nan 0.000 0.497 177 V N 0.823 120.860 119.914 0.204 0.000 2.628 177 V HA 0.751 4.871 4.120 0.001 0.000 0.306 177 V C -0.449 175.697 176.094 0.088 0.000 1.045 177 V CA -1.055 61.330 62.300 0.142 0.000 0.905 177 V CB 1.342 33.212 31.823 0.078 0.000 0.997 177 V HN 0.878 nan 8.190 nan 0.000 0.436 178 L N 3.305 124.528 121.223 0.000 0.000 2.295 178 L HA 0.640 4.981 4.340 0.001 0.000 0.285 178 L C -0.230 176.553 176.870 -0.145 0.000 1.035 178 L CA 0.310 55.022 54.840 -0.214 0.000 0.806 178 L CB 1.187 43.056 42.059 -0.318 0.000 1.214 178 L HN 0.981 nan 8.230 nan 0.000 0.426 179 Q N 4.682 124.382 119.800 -0.167 0.000 2.309 179 Q HA 0.542 4.883 4.340 0.001 0.000 0.254 179 Q C -0.453 175.470 176.000 -0.127 0.000 0.938 179 Q CA -0.083 55.652 55.803 -0.113 0.000 0.789 179 Q CB 1.703 30.400 28.738 -0.069 0.000 1.313 179 Q HN 1.013 nan 8.270 nan 0.000 0.438 180 A N 2.867 125.614 122.820 -0.122 0.000 2.648 180 A HA -0.079 4.242 4.320 0.001 0.000 0.297 180 A C 0.824 178.299 177.584 -0.181 0.000 1.467 180 A CA 1.190 53.151 52.037 -0.126 0.000 0.731 180 A CB -2.109 16.835 19.000 -0.093 0.000 1.085 180 A HN 2.082 nan 8.150 nan 0.000 0.437 181 A N -2.416 120.264 122.820 -0.233 0.000 2.816 181 A HA -0.140 4.181 4.320 0.001 0.000 0.270 181 A C 0.270 177.612 177.584 -0.404 0.000 1.413 181 A CA 1.835 53.654 52.037 -0.362 0.000 0.866 181 A CB -2.041 16.717 19.000 -0.403 0.000 1.032 181 A HN 1.867 nan 8.150 nan 0.000 0.642 182 L N -1.738 119.306 121.223 -0.298 0.000 2.431 182 L HA 0.636 4.976 4.340 0.001 0.000 0.266 182 L C -0.250 176.427 176.870 -0.323 0.000 0.978 182 L CA -1.016 53.698 54.840 -0.211 0.000 0.822 182 L CB 1.827 43.811 42.059 -0.125 0.000 1.310 182 L HN 0.298 nan 8.230 nan 0.000 0.409 183 Y N 0.470 120.594 120.300 -0.293 0.000 2.403 183 Y HA 0.584 5.134 4.550 0.001 0.000 0.323 183 Y C 0.357 175.945 175.900 -0.520 0.000 1.226 183 Y CA -0.247 57.573 58.100 -0.467 0.000 1.235 183 Y CB 2.118 40.125 38.460 -0.755 0.000 1.248 183 Y HN 0.375 nan 8.280 nan 0.000 0.489 184 T N 3.777 118.318 114.554 -0.021 0.000 3.105 184 T HA 0.594 4.945 4.350 0.001 0.000 0.321 184 T C -1.580 173.238 174.700 0.198 0.000 1.135 184 T CA -0.724 61.434 62.100 0.097 0.000 1.053 184 T CB 1.002 69.911 68.868 0.069 0.000 1.133 184 T HN 0.500 nan 8.240 nan 0.000 0.463 185 L N 0.204 121.586 121.223 0.265 0.000 2.502 185 L HA 1.059 5.400 4.340 0.001 0.000 0.253 185 L C -0.693 176.316 176.870 0.232 0.000 1.070 185 L CA -0.952 54.038 54.840 0.250 0.000 0.871 185 L CB 1.700 43.918 42.059 0.266 0.000 1.487 185 L HN 0.640 nan 8.230 nan 0.000 0.408 186 S N -1.118 114.748 115.700 0.277 0.000 2.556 186 S HA 0.835 5.305 4.470 0.001 0.000 0.271 186 S C -0.877 173.962 174.600 0.397 0.000 1.135 186 S CA -0.610 57.763 58.200 0.287 0.000 0.858 186 S CB 1.409 64.756 63.200 0.246 0.000 1.114 186 S HN 0.938 nan 8.310 nan 0.000 0.468 187 S N 0.753 116.670 115.700 0.362 0.000 2.568 187 S HA 0.821 5.292 4.470 0.001 0.000 0.302 187 S C -0.734 174.158 174.600 0.487 0.000 1.082 187 S CA -0.483 57.967 58.200 0.417 0.000 1.009 187 S CB 1.180 64.653 63.200 0.455 0.000 1.069 187 S HN 1.296 nan 8.310 nan 0.000 0.500 188 S N 2.479 118.370 115.700 0.318 0.000 2.524 188 S HA 0.423 4.893 4.470 0.001 0.000 0.227 188 S C -0.612 173.882 174.600 -0.177 0.000 1.304 188 S CA -0.650 57.622 58.200 0.121 0.000 1.185 188 S CB 0.709 64.056 63.200 0.247 0.000 1.104 188 S HN 0.595 nan 8.310 nan 0.000 0.475 189 V N 3.333 122.845 119.914 -0.671 0.000 2.686 189 V HA 0.576 4.696 4.120 0.001 0.000 0.295 189 V C -0.255 175.536 176.094 -0.506 0.000 1.055 189 V CA 0.534 62.322 62.300 -0.853 0.000 1.050 189 V CB 1.503 32.340 31.823 -1.643 0.000 0.984 189 V HN 0.986 nan 8.190 nan 0.000 0.482 190 T N 6.314 120.661 114.554 -0.345 0.000 2.847 190 T HA 0.601 4.952 4.350 0.001 0.000 0.291 190 T C -0.591 173.992 174.700 -0.194 0.000 0.998 190 T CA -0.327 61.636 62.100 -0.228 0.000 0.967 190 T CB 1.224 70.020 68.868 -0.121 0.000 0.954 190 T HN 0.847 nan 8.240 nan 0.000 0.441 191 V N 1.472 121.277 119.914 -0.182 0.000 3.126 191 V HA 0.813 4.933 4.120 0.001 0.000 0.314 191 V C -3.012 173.051 176.094 -0.051 0.000 1.138 191 V CA -3.536 58.697 62.300 -0.112 0.000 1.034 191 V CB 1.473 33.228 31.823 -0.113 0.000 1.075 191 V HN 0.418 nan 8.190 nan 0.000 0.442 192 P HA 0.150 nan 4.420 nan 0.000 0.265 192 P C 0.861 178.199 177.300 0.063 0.000 1.193 192 P CA 0.482 63.594 63.100 0.020 0.000 0.765 192 P CB 0.814 32.529 31.700 0.024 0.000 0.823 193 S N 1.888 117.629 115.700 0.069 0.000 2.400 193 S HA -0.116 4.355 4.470 0.001 0.000 0.232 193 S C 1.168 175.836 174.600 0.112 0.000 1.025 193 S CA 1.572 59.840 58.200 0.115 0.000 0.993 193 S CB -0.637 62.613 63.200 0.083 0.000 0.808 193 S HN 0.627 nan 8.310 nan 0.000 0.478 194 S N 0.159 115.902 115.700 0.072 0.000 3.122 194 S HA 0.406 4.877 4.470 0.001 0.000 0.249 194 S C 0.382 175.022 174.600 0.065 0.000 1.334 194 S CA 0.046 58.280 58.200 0.056 0.000 1.251 194 S CB 0.426 63.648 63.200 0.035 0.000 1.034 194 S HN 0.204 nan 8.310 nan 0.000 0.478 195 S N -0.036 115.729 115.700 0.107 0.000 2.671 195 S HA 0.270 4.740 4.470 0.001 0.000 0.231 195 S C -1.182 173.560 174.600 0.236 0.000 0.882 195 S CA -0.570 57.704 58.200 0.123 0.000 1.476 195 S CB -0.089 63.167 63.200 0.093 0.000 1.257 195 S HN 0.761 nan 8.310 nan 0.000 0.633 196 W N 1.786 123.086 121.300 0.001 0.000 3.818 196 W HA 0.476 5.136 4.660 0.000 0.000 0.283 196 W C -2.932 173.592 176.519 0.008 0.000 1.265 196 W CA -0.976 56.373 57.345 0.006 0.000 1.226 196 W CB 0.911 30.371 29.460 0.001 0.000 1.281 196 W HN -0.085 nan 8.180 nan 0.000 0.539 197 P HA -0.024 nan 4.420 nan 0.000 0.245 197 P C 1.261 178.313 177.300 -0.414 0.000 1.212 197 P CA 1.152 63.539 63.100 -1.188 0.000 0.774 197 P CB 0.062 31.081 31.700 -1.134 0.000 0.999 198 S N -1.650 113.929 115.700 -0.202 0.000 2.571 198 S HA -0.104 4.367 4.470 0.001 0.000 0.245 198 S C 0.582 175.170 174.600 -0.020 0.000 0.976 198 S CA 0.561 58.711 58.200 -0.082 0.000 0.954 198 S CB -0.635 62.543 63.200 -0.036 0.000 0.756 198 S HN 0.281 nan 8.310 nan 0.000 0.535 199 E N -0.292 119.918 120.200 0.017 0.000 2.372 199 E HA 0.300 4.651 4.350 0.001 0.000 0.279 199 E C -1.381 175.311 176.600 0.155 0.000 0.946 199 E CA -0.544 55.906 56.400 0.082 0.000 0.769 199 E CB 1.827 31.591 29.700 0.107 0.000 1.230 199 E HN 0.037 nan 8.360 nan 0.000 0.442 200 T N 1.635 116.270 114.554 0.134 0.000 2.784 200 T HA 0.181 4.532 4.350 0.001 0.000 0.291 200 T C -0.448 174.391 174.700 0.232 0.000 0.942 200 T CA -0.013 62.189 62.100 0.169 0.000 1.161 200 T CB 0.083 69.019 68.868 0.113 0.000 0.885 200 T HN 0.085 nan 8.240 nan 0.000 0.534 201 V N 5.122 125.233 119.914 0.328 0.000 2.407 201 V HA 0.462 4.583 4.120 0.001 0.000 0.291 201 V C 0.144 176.432 176.094 0.323 0.000 1.018 201 V CA -0.717 61.764 62.300 0.302 0.000 0.842 201 V CB 1.756 33.700 31.823 0.201 0.000 0.996 201 V HN 0.971 nan 8.190 nan 0.000 0.426 202 T N 3.276 118.011 114.554 0.302 0.000 2.861 202 T HA 0.426 4.777 4.350 0.001 0.000 0.287 202 T C -0.252 174.483 174.700 0.058 0.000 1.003 202 T CA -0.517 61.691 62.100 0.180 0.000 0.977 202 T CB 1.477 70.400 68.868 0.092 0.000 0.996 202 T HN 0.909 nan 8.240 nan 0.000 0.448 203 c N 2.315 120.745 118.600 -0.282 0.000 2.341 203 c HA 0.715 5.285 4.570 0.001 0.000 0.338 203 c C -0.080 173.729 174.090 -0.468 0.000 1.257 203 c CA -1.041 54.774 56.329 -0.858 0.000 1.883 203 c CB -0.884 40.717 42.510 -1.515 0.000 2.334 203 c HN 0.920 nan 8.230 nan 0.000 0.524 204 N N 2.367 120.798 118.700 -0.449 0.000 2.707 204 N HA 0.472 5.212 4.740 0.001 0.000 0.235 204 N C -0.864 174.494 175.510 -0.252 0.000 1.028 204 N CA -0.448 52.447 53.050 -0.259 0.000 0.906 204 N CB 1.444 39.829 38.487 -0.169 0.000 1.131 204 N HN 0.631 nan 8.380 nan 0.000 0.509 205 V N 1.170 120.947 119.914 -0.228 0.000 2.498 205 V HA 0.714 4.835 4.120 0.001 0.000 0.279 205 V C 0.224 176.233 176.094 -0.142 0.000 1.048 205 V CA -0.623 61.558 62.300 -0.197 0.000 0.967 205 V CB 0.999 32.705 31.823 -0.196 0.000 0.988 205 V HN 0.679 nan 8.190 nan 0.000 0.473 206 A N 3.707 126.449 122.820 -0.129 0.000 2.385 206 A HA 0.545 4.865 4.320 0.001 0.000 0.290 206 A C -0.758 176.788 177.584 -0.065 0.000 1.094 206 A CA -0.518 51.467 52.037 -0.086 0.000 0.729 206 A CB 0.727 19.678 19.000 -0.082 0.000 1.194 206 A HN 0.960 nan 8.150 nan 0.000 0.442 207 H N 5.912 124.882 119.070 -0.167 0.000 2.638 207 H HA 0.316 4.873 4.556 0.001 0.000 0.303 207 H C -2.004 173.259 175.328 -0.108 0.000 1.034 207 H CA -2.070 53.868 56.048 -0.183 0.000 1.225 207 H CB 1.955 31.602 29.762 -0.192 0.000 1.394 207 H HN 0.456 nan 8.280 nan 0.000 0.477 208 P HA -0.080 nan 4.420 nan 0.000 0.219 208 P C 1.257 178.365 177.300 -0.321 0.000 1.150 208 P CA 0.953 63.910 63.100 -0.238 0.000 0.814 208 P CB 0.286 31.886 31.700 -0.166 0.000 0.787 209 A N 1.156 123.620 122.820 -0.593 0.000 1.933 209 A HA -0.142 4.179 4.320 0.001 0.000 0.218 209 A C 2.263 179.692 177.584 -0.258 0.000 1.175 209 A CA 2.365 54.142 52.037 -0.433 0.000 0.628 209 A CB -1.369 17.346 19.000 -0.476 0.000 0.814 209 A HN 0.403 nan 8.150 nan 0.000 0.444 210 S N -1.946 113.590 115.700 -0.274 0.000 2.556 210 S HA 0.249 4.719 4.470 0.001 0.000 0.216 210 S C 0.570 175.154 174.600 -0.027 0.000 0.970 210 S CA 0.676 58.864 58.200 -0.019 0.000 0.912 210 S CB -0.220 63.080 63.200 0.166 0.000 0.790 210 S HN 0.866 nan 8.310 nan 0.000 0.504 211 S N 0.886 116.535 115.700 -0.086 0.000 3.783 211 S HA -0.118 4.353 4.470 0.001 0.000 0.360 211 S C -0.151 174.434 174.600 -0.025 0.000 1.006 211 S CA 0.831 58.998 58.200 -0.056 0.000 1.115 211 S CB -2.408 60.770 63.200 -0.036 0.000 0.893 211 S HN 0.766 nan 8.310 nan 0.000 0.475 212 T N 1.672 116.219 114.554 -0.011 0.000 2.812 212 T HA 0.487 4.838 4.350 0.001 0.000 0.282 212 T C -0.146 174.549 174.700 -0.008 0.000 0.990 212 T CA -0.746 61.360 62.100 0.010 0.000 0.960 212 T CB 1.694 70.594 68.868 0.053 0.000 0.948 212 T HN 0.199 nan 8.240 nan 0.000 0.438 213 K N 1.879 122.265 120.400 -0.025 0.000 2.164 213 K HA 0.747 5.068 4.320 0.001 0.000 0.258 213 K C -1.088 175.482 176.600 -0.050 0.000 0.951 213 K CA -0.845 55.415 56.287 -0.045 0.000 0.844 213 K CB 1.917 34.391 32.500 -0.045 0.000 1.099 213 K HN 0.301 nan 8.250 nan 0.000 0.435 214 V N 2.605 122.474 119.914 -0.075 0.000 2.525 214 V HA 0.202 4.322 4.120 0.001 0.000 0.299 214 V C -1.022 175.013 176.094 -0.099 0.000 1.034 214 V CA -0.946 61.306 62.300 -0.081 0.000 0.863 214 V CB 1.816 33.580 31.823 -0.099 0.000 0.999 214 V HN 0.730 nan 8.190 nan 0.000 0.423 215 D N 3.860 124.215 120.400 -0.075 0.000 2.427 215 D HA 0.364 5.005 4.640 0.001 0.000 0.226 215 D C -0.373 175.894 176.300 -0.054 0.000 1.076 215 D CA -0.503 53.452 54.000 -0.076 0.000 0.849 215 D CB 2.153 42.924 40.800 -0.047 0.000 1.052 215 D HN 0.306 nan 8.370 nan 0.000 0.515 216 K N 2.145 122.501 120.400 -0.074 0.000 2.367 216 K HA 0.167 4.488 4.320 0.001 0.000 0.263 216 K C -0.326 176.292 176.600 0.030 0.000 1.000 216 K CA -0.685 55.589 56.287 -0.022 0.000 0.891 216 K CB 0.938 33.419 32.500 -0.033 0.000 1.117 216 K HN 0.075 nan 8.250 nan 0.000 0.443 217 K N 5.053 125.497 120.400 0.074 0.000 2.350 217 K HA 0.159 4.479 4.320 0.001 0.000 0.279 217 K C -0.238 176.476 176.600 0.190 0.000 1.027 217 K CA -0.460 55.909 56.287 0.138 0.000 0.969 217 K CB 0.495 33.067 32.500 0.119 0.000 0.954 217 K HN 0.529 nan 8.250 nan 0.000 0.474 218 I N 6.807 127.547 120.570 0.284 0.000 2.260 218 I HA 0.026 4.196 4.170 0.001 0.000 0.297 218 I C 0.239 176.624 176.117 0.446 0.000 1.143 218 I CA -0.471 61.034 61.300 0.342 0.000 1.271 218 I CB -0.263 37.922 38.000 0.309 0.000 1.461 218 I HN 0.310 nan 8.210 nan 0.000 0.530 219 V N 6.291 126.378 119.914 0.289 0.000 2.508 219 V HA 0.331 4.452 4.120 0.001 0.000 0.281 219 V C -1.955 174.283 176.094 0.240 0.000 1.041 219 V CA -1.608 60.817 62.300 0.208 0.000 1.016 219 V CB 0.070 31.965 31.823 0.120 0.000 0.984 219 V HN 0.506 nan 8.190 nan 0.000 0.478 220 P HA 0.154 nan 4.420 nan 0.000 0.264 220 P C -0.191 177.162 177.300 0.088 0.000 1.193 220 P CA -0.092 63.063 63.100 0.092 0.000 0.763 220 P CB 0.376 31.965 31.700 -0.185 0.000 0.810 221 R N 2.026 122.599 120.500 0.122 0.000 2.502 221 R HA 0.277 4.617 4.340 0.001 0.000 0.292 221 R C 0.977 177.306 176.300 0.049 0.000 0.998 221 R CA -0.172 55.980 56.100 0.086 0.000 1.056 221 R CB 0.048 30.401 30.300 0.088 0.000 0.939 221 R HN 0.547 nan 8.270 nan 0.000 0.411 222 A N 0.000 122.844 122.820 0.040 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.051 52.037 0.024 0.000 0.836 222 A CB 0.000 19.014 19.000 0.023 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486