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 2ez0_1_C 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 0.000 176.029 176.094 -0.108 0.000 1.182 2 V CA 0.000 62.249 62.300 -0.084 0.000 1.235 2 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 3 R N 4.862 125.328 120.500 -0.058 0.000 2.686 3 R HA 0.743 5.084 4.340 0.003 0.000 0.286 3 R C -1.755 174.534 176.300 -0.019 0.000 0.969 3 R CA -0.939 55.136 56.100 -0.041 0.000 0.898 3 R CB 2.271 32.569 30.300 -0.003 0.000 1.183 3 R HN 0.461 nan 8.270 nan 0.000 0.456 4 L N 3.881 125.089 121.223 -0.025 0.000 2.353 4 L HA 0.370 4.712 4.340 0.003 0.000 0.270 4 L C -1.353 175.526 176.870 0.016 0.000 1.003 4 L CA -0.332 54.504 54.840 -0.006 0.000 0.862 4 L CB 1.518 43.554 42.059 -0.039 0.000 1.221 4 L HN 0.402 nan 8.230 nan 0.000 0.430 5 L N 5.589 126.822 121.223 0.017 0.000 2.294 5 L HA 0.508 4.850 4.340 0.003 0.000 0.283 5 L C -0.505 176.388 176.870 0.039 0.000 1.015 5 L CA -0.280 54.580 54.840 0.033 0.000 0.831 5 L CB 1.490 43.565 42.059 0.027 0.000 1.217 5 L HN 0.639 nan 8.230 nan 0.000 0.420 6 E N 3.557 123.802 120.200 0.075 0.000 2.158 6 E HA 0.430 4.782 4.350 0.003 0.000 0.271 6 E C -0.824 175.858 176.600 0.137 0.000 0.911 6 E CA -0.493 55.984 56.400 0.129 0.000 0.767 6 E CB 1.977 31.796 29.700 0.200 0.000 1.120 6 E HN 0.544 nan 8.360 nan 0.000 0.405 7 S N 1.874 117.653 115.700 0.133 0.000 2.618 7 S HA 0.783 5.254 4.470 0.003 0.000 0.284 7 S C 1.173 175.836 174.600 0.105 0.000 1.102 7 S CA 0.053 58.312 58.200 0.098 0.000 0.984 7 S CB 0.842 64.088 63.200 0.077 0.000 1.280 7 S HN 1.128 nan 8.310 nan 0.000 0.525 8 G N -0.031 108.809 108.800 0.067 0.000 2.454 8 G HA2 -0.135 3.826 3.960 0.003 0.000 0.225 8 G HA3 -0.135 3.826 3.960 0.003 0.000 0.225 8 G C 0.843 175.735 174.900 -0.014 0.000 1.138 8 G CA 0.431 45.553 45.100 0.038 0.000 0.667 8 G HN 1.529 nan 8.290 nan 0.000 0.512 9 G N -0.037 108.746 108.800 -0.029 0.000 0.000 9 G HA2 0.549 4.510 3.960 0.003 0.000 0.000 9 G HA3 0.549 4.510 3.960 0.003 0.000 0.000 9 G C 1.017 175.884 174.900 -0.056 0.000 0.000 9 G CA 1.866 46.918 45.100 -0.080 0.000 0.000 9 G HN 2.167 nan 8.290 nan 0.000 0.000 10 G N -1.770 106.991 108.800 -0.065 0.000 2.366 10 G HA2 0.402 4.364 3.960 0.003 0.000 0.190 10 G HA3 0.402 4.364 3.960 0.003 0.000 0.190 10 G C -1.581 173.304 174.900 -0.026 0.000 1.299 10 G CA -0.076 45.003 45.100 -0.035 0.000 1.056 10 G HN 1.373 nan 8.290 nan 0.000 0.468 11 L N 1.212 122.440 121.223 0.008 0.000 2.313 11 L HA 0.824 5.166 4.340 0.003 0.000 0.283 11 L C 0.034 176.929 176.870 0.041 0.000 1.013 11 L CA -0.843 54.026 54.840 0.049 0.000 0.816 11 L CB 1.492 43.618 42.059 0.113 0.000 1.236 11 L HN 1.368 nan 8.230 nan 0.000 0.419 12 V N 2.215 122.153 119.914 0.039 0.000 2.888 12 V HA 0.621 4.743 4.120 0.003 0.000 0.309 12 V C -0.897 175.215 176.094 0.030 0.000 1.114 12 V CA -0.894 61.416 62.300 0.018 0.000 0.940 12 V CB 1.530 33.342 31.823 -0.018 0.000 1.021 12 V HN 0.842 nan 8.190 nan 0.000 0.426 13 Q N 2.477 122.287 119.800 0.017 0.000 2.259 13 Q HA 0.605 4.947 4.340 0.003 0.000 0.249 13 Q C -2.684 173.314 176.000 -0.004 0.000 0.914 13 Q CA -1.935 53.874 55.803 0.010 0.000 0.904 13 Q CB 0.570 29.308 28.738 -0.000 0.000 1.213 13 Q HN 0.545 nan 8.270 nan 0.000 0.428 14 P HA -0.148 nan 4.420 nan 0.000 0.265 14 P C 0.630 177.916 177.300 -0.023 0.000 1.167 14 P CA 1.924 65.016 63.100 -0.013 0.000 0.760 14 P CB 0.170 31.863 31.700 -0.011 0.000 0.783 15 G N 1.305 110.085 108.800 -0.032 0.000 2.162 15 G HA2 -0.165 3.797 3.960 0.003 0.000 0.260 15 G HA3 -0.165 3.797 3.960 0.003 0.000 0.260 15 G C 0.633 175.507 174.900 -0.043 0.000 0.976 15 G CA -0.033 45.044 45.100 -0.040 0.000 0.655 15 G HN 0.902 nan 8.290 nan 0.000 0.533 16 G N -1.078 107.698 108.800 -0.041 0.000 2.531 16 G HA2 0.698 4.660 3.960 0.003 0.000 0.281 16 G HA3 0.698 4.660 3.960 0.003 0.000 0.281 16 G C -0.238 174.628 174.900 -0.057 0.000 1.382 16 G CA 0.411 45.485 45.100 -0.043 0.000 1.045 16 G HN 1.016 nan 8.290 nan 0.000 0.533 17 S N -0.715 114.951 115.700 -0.056 0.000 2.572 17 S HA 0.544 5.016 4.470 0.003 0.000 0.274 17 S C -0.863 173.699 174.600 -0.065 0.000 1.150 17 S CA -0.538 57.622 58.200 -0.067 0.000 0.944 17 S CB 1.302 64.464 63.200 -0.063 0.000 1.071 17 S HN 0.880 nan 8.310 nan 0.000 0.479 18 L N 0.269 121.444 121.223 -0.081 0.000 2.436 18 L HA 0.694 5.036 4.340 0.003 0.000 0.268 18 L C -0.863 175.954 176.870 -0.088 0.000 0.974 18 L CA -0.826 53.965 54.840 -0.083 0.000 0.826 18 L CB 1.776 43.773 42.059 -0.103 0.000 1.291 18 L HN 0.499 nan 8.230 nan 0.000 0.406 19 K N 4.482 124.847 120.400 -0.057 0.000 2.231 19 K HA 0.469 4.791 4.320 0.003 0.000 0.275 19 K C -0.705 175.904 176.600 0.014 0.000 1.105 19 K CA -0.529 55.741 56.287 -0.029 0.000 0.931 19 K CB 0.567 33.049 32.500 -0.029 0.000 1.296 19 K HN 0.695 nan 8.250 nan 0.000 0.446 20 L N 2.433 123.627 121.223 -0.048 0.000 2.416 20 L HA 0.130 4.472 4.340 0.003 0.000 0.272 20 L C 0.258 177.272 176.870 0.241 0.000 1.161 20 L CA 0.049 54.884 54.840 -0.008 0.000 0.845 20 L CB 1.333 43.236 42.059 -0.260 0.000 1.119 20 L HN 0.564 nan 8.230 nan 0.000 0.464 21 S N 1.270 117.154 115.700 0.305 0.000 2.568 21 S HA 0.495 4.966 4.470 0.003 0.000 0.302 21 S C -0.907 173.860 174.600 0.279 0.000 1.082 21 S CA -0.570 57.822 58.200 0.320 0.000 1.009 21 S CB 2.049 65.399 63.200 0.251 0.000 1.069 21 S HN 0.735 nan 8.310 nan 0.000 0.500 22 c N 3.028 121.685 118.600 0.096 0.000 2.571 22 c HA 0.783 5.355 4.570 0.003 0.000 0.343 22 c C -0.158 173.858 174.090 -0.124 0.000 1.082 22 c CA -0.501 55.819 56.329 -0.014 0.000 1.339 22 c CB -1.023 41.377 42.510 -0.185 0.000 1.893 22 c HN 0.948 nan 8.230 nan 0.000 0.445 23 A N 4.680 127.452 122.820 -0.080 0.000 2.289 23 A HA 0.812 5.134 4.320 0.003 0.000 0.298 23 A C 0.314 177.855 177.584 -0.071 0.000 1.208 23 A CA 0.210 52.179 52.037 -0.113 0.000 0.845 23 A CB 0.626 19.589 19.000 -0.062 0.000 1.125 23 A HN 1.840 nan 8.150 nan 0.000 0.517 24 A N 2.439 125.190 122.820 -0.115 0.000 2.312 24 A HA 0.855 5.177 4.320 0.003 0.000 0.328 24 A C 0.210 177.846 177.584 0.087 0.000 1.158 24 A CA 0.120 52.200 52.037 0.072 0.000 0.821 24 A CB 0.666 19.767 19.000 0.169 0.000 1.170 24 A HN 2.088 nan 8.150 nan 0.000 0.490 25 S N -0.333 115.509 115.700 0.236 0.000 2.542 25 S HA 0.657 5.128 4.470 0.003 0.000 0.276 25 S C 0.093 174.853 174.600 0.267 0.000 1.148 25 S CA 0.081 58.388 58.200 0.180 0.000 0.886 25 S CB 1.006 64.251 63.200 0.075 0.000 1.109 25 S HN 2.635 nan 8.310 nan 0.000 0.458 26 G N 0.741 109.691 108.800 0.250 0.000 2.134 26 G HA2 0.184 4.146 3.960 0.003 0.000 0.209 26 G HA3 0.184 4.146 3.960 0.003 0.000 0.209 26 G C -0.292 174.833 174.900 0.375 0.000 0.993 26 G CA 0.435 45.665 45.100 0.216 0.000 0.669 26 G HN 2.178 nan 8.290 nan 0.000 0.519 27 F N -2.035 117.941 119.950 0.044 0.000 2.944 27 F HA 0.623 5.152 4.527 0.003 0.000 0.324 27 F C -1.303 174.582 175.800 0.142 0.000 1.151 27 F CA -2.043 56.010 58.000 0.088 0.000 0.883 27 F CB 0.342 39.382 39.000 0.066 0.000 1.341 27 F HN 0.037 nan 8.300 nan 0.000 0.456 28 D N 1.248 121.680 120.400 0.053 0.000 2.325 28 D HA 0.150 4.792 4.640 0.003 0.000 0.251 28 D C 0.590 176.747 176.300 -0.237 0.000 1.196 28 D CA 0.058 54.022 54.000 -0.059 0.000 0.866 28 D CB 0.355 41.202 40.800 0.079 0.000 1.101 28 D HN 0.550 nan 8.370 nan 0.000 0.476 29 Y N 3.199 123.223 120.300 -0.461 0.000 2.181 29 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 29 Y C 1.141 176.993 175.900 -0.080 0.000 1.146 29 Y CA 0.897 58.745 58.100 -0.420 0.000 1.164 29 Y CB -0.315 37.971 38.460 -0.290 0.000 0.982 29 Y HN 0.304 nan 8.280 nan 0.000 0.515 30 S N 0.340 116.025 115.700 -0.025 0.000 2.650 30 S HA 0.039 4.511 4.470 0.003 0.000 0.251 30 S C 0.785 175.388 174.600 0.003 0.000 1.325 30 S CA 0.052 58.225 58.200 -0.046 0.000 0.967 30 S CB 0.285 63.486 63.200 0.001 0.000 1.000 30 S HN 0.353 nan 8.310 nan 0.000 0.584 31 R N -1.937 118.560 120.500 -0.004 0.000 4.018 31 R HA -0.215 4.127 4.340 0.003 0.000 0.412 31 R C -0.970 175.326 176.300 -0.006 0.000 1.112 31 R CA 1.532 57.625 56.100 -0.011 0.000 1.358 31 R CB -2.129 28.122 30.300 -0.082 0.000 1.925 31 R HN 0.688 nan 8.270 nan 0.000 0.561 32 Y N -1.034 119.316 120.300 0.082 0.000 2.364 32 Y HA 0.305 4.857 4.550 0.002 0.000 0.340 32 Y C 0.190 176.161 175.900 0.118 0.000 0.975 32 Y CA -1.126 57.083 58.100 0.182 0.000 1.089 32 Y CB 1.152 39.688 38.460 0.126 0.000 1.192 32 Y HN -0.104 nan 8.280 nan 0.000 0.454 33 W N 5.510 127.004 121.300 0.323 0.000 2.335 33 W HA 0.390 5.052 4.660 0.003 0.000 0.306 33 W C -0.694 175.914 176.519 0.148 0.000 1.216 33 W CA -0.668 56.773 57.345 0.160 0.000 1.237 33 W CB 0.584 30.120 29.460 0.127 0.000 1.243 33 W HN 0.201 nan 8.180 nan 0.000 0.493 34 M N 3.300 122.991 119.600 0.152 0.000 2.423 34 M HA 0.447 4.929 4.480 0.003 0.000 0.335 34 M C 0.306 176.682 176.300 0.126 0.000 1.177 34 M CA -0.551 54.804 55.300 0.091 0.000 1.038 34 M CB 1.328 33.918 32.600 -0.016 0.000 1.641 34 M HN 0.457 nan 8.290 nan 0.000 0.455 35 S N 1.102 116.847 115.700 0.076 0.000 2.671 35 S HA 0.816 5.287 4.470 0.003 0.000 0.277 35 S C -2.129 172.406 174.600 -0.109 0.000 1.165 35 S CA -0.764 57.540 58.200 0.173 0.000 0.822 35 S CB 1.609 65.153 63.200 0.574 0.000 1.150 35 S HN 0.659 nan 8.310 nan 0.000 0.479 36 W N -0.004 121.298 121.300 0.003 0.000 2.844 36 W HA 0.763 5.424 4.660 0.002 0.000 0.340 36 W C -1.196 175.190 176.519 -0.221 0.000 1.093 36 W CA -0.563 56.720 57.345 -0.105 0.000 1.212 36 W CB 2.244 31.627 29.460 -0.128 0.000 1.422 36 W HN 0.612 nan 8.180 nan 0.000 0.515 37 V N 2.831 122.769 119.914 0.040 0.000 2.808 37 V HA 0.569 4.690 4.120 0.003 0.000 0.308 37 V C -0.574 175.521 176.094 0.001 0.000 1.099 37 V CA -1.368 60.889 62.300 -0.072 0.000 0.920 37 V CB 2.048 33.730 31.823 -0.235 0.000 1.014 37 V HN 0.566 nan 8.190 nan 0.000 0.425 38 R N 3.257 123.659 120.500 -0.163 0.000 2.637 38 R HA 0.761 5.103 4.340 0.003 0.000 0.291 38 R C -0.927 175.330 176.300 -0.072 0.000 0.963 38 R CA -0.781 55.139 56.100 -0.300 0.000 0.901 38 R CB 2.312 32.059 30.300 -0.921 0.000 1.160 38 R HN 0.713 nan 8.270 nan 0.000 0.457 39 Q N 2.908 122.706 119.800 -0.005 0.000 2.357 39 Q HA 0.442 4.784 4.340 0.003 0.000 0.266 39 Q C -1.130 174.893 176.000 0.039 0.000 1.021 39 Q CA -0.625 55.226 55.803 0.081 0.000 0.784 39 Q CB 1.886 30.757 28.738 0.222 0.000 1.243 39 Q HN 0.831 nan 8.270 nan 0.000 0.465 40 A N 5.573 128.420 122.820 0.044 0.000 2.450 40 A HA 0.397 4.719 4.320 0.003 0.000 0.255 40 A C -2.266 175.351 177.584 0.055 0.000 1.096 40 A CA -1.216 50.854 52.037 0.055 0.000 0.778 40 A CB -0.104 18.930 19.000 0.057 0.000 1.031 40 A HN 0.630 nan 8.150 nan 0.000 0.494 41 P HA 0.100 nan 4.420 nan 0.000 0.257 41 P C 1.235 178.561 177.300 0.044 0.000 1.162 41 P CA 2.257 65.383 63.100 0.043 0.000 0.762 41 P CB 0.374 32.099 31.700 0.042 0.000 0.753 42 G N 2.751 111.575 108.800 0.040 0.000 2.498 42 G HA2 -0.256 3.705 3.960 0.003 0.000 0.229 42 G HA3 -0.256 3.705 3.960 0.003 0.000 0.229 42 G C 0.530 175.453 174.900 0.040 0.000 1.156 42 G CA 0.014 45.137 45.100 0.037 0.000 0.680 42 G HN 0.487 nan 8.290 nan 0.000 0.512 43 K N 1.449 121.877 120.400 0.046 0.000 2.332 43 K HA 0.525 4.847 4.320 0.003 0.000 0.246 43 K C 1.344 177.977 176.600 0.054 0.000 1.066 43 K CA 0.276 56.592 56.287 0.048 0.000 0.898 43 K CB -0.370 32.161 32.500 0.051 0.000 1.192 43 K HN 0.483 nan 8.250 nan 0.000 0.509 44 G N -0.235 108.600 108.800 0.058 0.000 2.574 44 G HA2 0.469 4.431 3.960 0.003 0.000 0.248 44 G HA3 0.469 4.431 3.960 0.003 0.000 0.248 44 G C -0.673 174.279 174.900 0.087 0.000 1.422 44 G CA -0.546 44.593 45.100 0.066 0.000 1.051 44 G HN 0.216 nan 8.290 nan 0.000 0.560 45 L N -1.022 120.263 121.223 0.103 0.000 2.360 45 L HA 0.638 4.980 4.340 0.003 0.000 0.271 45 L C -0.003 176.931 176.870 0.107 0.000 1.057 45 L CA -0.516 54.403 54.840 0.131 0.000 0.803 45 L CB 1.389 43.561 42.059 0.189 0.000 1.207 45 L HN 0.371 nan 8.230 nan 0.000 0.445 46 K N 0.763 121.211 120.400 0.080 0.000 2.535 46 K HA 0.264 4.585 4.320 0.003 0.000 0.250 46 K C -1.739 174.905 176.600 0.073 0.000 0.948 46 K CA -0.543 55.794 56.287 0.083 0.000 0.796 46 K CB 1.932 34.453 32.500 0.036 0.000 1.216 46 K HN 0.552 nan 8.250 nan 0.000 0.432 47 W N 5.501 126.776 121.300 -0.041 0.000 2.216 47 W HA 0.107 4.767 4.660 0.001 0.000 0.326 47 W C -0.029 176.447 176.519 -0.071 0.000 1.319 47 W CA -0.226 57.084 57.345 -0.058 0.000 1.213 47 W CB 0.409 29.909 29.460 0.066 0.000 1.171 47 W HN 0.541 nan 8.180 nan 0.000 0.557 48 I N 4.083 124.112 120.570 -0.901 0.000 3.025 48 I HA 0.369 4.540 4.170 0.003 0.000 0.236 48 I C 1.277 176.481 176.117 -1.521 0.000 1.063 48 I CA 1.070 61.757 61.300 -1.023 0.000 1.476 48 I CB -1.225 36.270 38.000 -0.840 0.000 1.331 48 I HN 0.556 nan 8.210 nan 0.000 0.457 49 G N 0.427 108.437 108.800 -1.316 0.000 2.827 49 G HA2 0.610 4.571 3.960 0.003 0.000 0.296 49 G HA3 0.610 4.571 3.960 0.003 0.000 0.296 49 G C -1.597 173.239 174.900 -0.107 0.000 1.362 49 G CA -0.273 44.198 45.100 -1.047 0.000 0.809 49 G HN 0.326 nan 8.290 nan 0.000 0.522 50 E N -1.530 118.758 120.200 0.147 0.000 2.363 50 E HA 0.585 4.937 4.350 0.003 0.000 0.281 50 E C -1.878 174.792 176.600 0.118 0.000 0.953 50 E CA -0.894 55.719 56.400 0.354 0.000 0.778 50 E CB 2.591 32.673 29.700 0.638 0.000 1.220 50 E HN 0.617 nan 8.360 nan 0.000 0.431 51 I N 3.561 124.148 120.570 0.029 0.000 2.468 51 I HA 0.268 4.440 4.170 0.003 0.000 0.285 51 I C -0.505 175.328 176.117 -0.474 0.000 1.039 51 I CA -0.785 60.411 61.300 -0.174 0.000 1.074 51 I CB 1.093 39.050 38.000 -0.073 0.000 1.228 51 I HN 0.784 nan 8.210 nan 0.000 0.436 52 N N 7.911 125.981 118.700 -1.050 0.000 2.231 52 N HA 0.120 4.862 4.740 0.003 0.000 0.223 52 N C -2.238 172.789 175.510 -0.805 0.000 1.329 52 N CA -0.565 51.446 53.050 -1.733 0.000 0.889 52 N CB 0.093 37.357 38.487 -2.038 0.000 1.125 52 N HN 0.304 nan 8.380 nan 0.000 0.447 53 P HA -0.206 nan 4.420 nan 0.000 0.205 53 P C 1.277 178.449 177.300 -0.213 0.000 1.164 53 P CA 2.357 65.266 63.100 -0.317 0.000 0.938 53 P CB -0.249 31.337 31.700 -0.190 0.000 0.777 54 V N -2.922 116.891 119.914 -0.170 0.000 3.546 54 V HA -0.070 4.052 4.120 0.003 0.000 0.272 54 V C 0.573 176.605 176.094 -0.104 0.000 1.228 54 V CA 0.826 63.066 62.300 -0.099 0.000 1.184 54 V CB -2.241 29.543 31.823 -0.066 0.000 0.886 54 V HN 0.382 nan 8.190 nan 0.000 0.508 55 S N -0.379 115.221 115.700 -0.166 0.000 3.477 55 S HA -0.267 4.204 4.470 0.003 0.000 0.357 55 S C 1.010 175.551 174.600 -0.099 0.000 1.083 55 S CA 1.082 59.202 58.200 -0.134 0.000 1.042 55 S CB -2.829 60.344 63.200 -0.044 0.000 0.911 55 S HN 1.852 nan 8.310 nan 0.000 0.490 56 S N -1.404 114.223 115.700 -0.122 0.000 2.605 56 S HA 0.437 4.908 4.470 0.003 0.000 0.217 56 S C 0.343 174.907 174.600 -0.061 0.000 0.958 56 S CA 0.241 58.401 58.200 -0.066 0.000 0.919 56 S CB 0.140 63.311 63.200 -0.048 0.000 0.780 56 S HN 0.714 nan 8.310 nan 0.000 0.507 57 T N 1.824 116.308 114.554 -0.118 0.000 3.097 57 T HA 0.592 4.943 4.350 0.003 0.000 0.332 57 T C -1.187 173.455 174.700 -0.097 0.000 1.269 57 T CA -0.549 61.509 62.100 -0.070 0.000 1.076 57 T CB 1.490 70.332 68.868 -0.042 0.000 1.209 57 T HN 0.282 nan 8.240 nan 0.000 0.474 58 I N 3.370 123.940 120.570 -0.000 0.000 2.611 58 I HA 0.372 4.544 4.170 0.003 0.000 0.287 58 I C -1.319 174.796 176.117 -0.003 0.000 1.184 58 I CA -0.942 60.333 61.300 -0.042 0.000 1.054 58 I CB 2.062 40.055 38.000 -0.012 0.000 1.257 58 I HN 0.484 nan 8.210 nan 0.000 0.435 59 N N 5.138 123.807 118.700 -0.052 0.000 2.292 59 N HA 0.675 5.417 4.740 0.003 0.000 0.303 59 N C -1.446 173.959 175.510 -0.176 0.000 1.140 59 N CA -0.669 52.447 53.050 0.110 0.000 0.788 59 N CB 2.167 40.847 38.487 0.321 0.000 1.361 59 N HN 0.333 nan 8.380 nan 0.000 0.489 60 Y N -1.174 119.168 120.300 0.069 0.000 2.665 60 Y HA 0.471 5.022 4.550 0.002 0.000 0.336 60 Y C 1.041 176.899 175.900 -0.069 0.000 1.085 60 Y CA -0.895 57.082 58.100 -0.206 0.000 1.096 60 Y CB 0.784 39.208 38.460 -0.060 0.000 1.301 60 Y HN 0.378 nan 8.280 nan 0.000 0.493 61 T N 0.888 115.433 114.554 -0.015 0.000 2.788 61 T HA 0.326 4.678 4.350 0.003 0.000 0.280 61 T C -2.572 172.246 174.700 0.196 0.000 0.984 61 T CA -1.983 60.229 62.100 0.187 0.000 0.972 61 T CB 0.262 69.198 68.868 0.113 0.000 1.039 61 T HN 0.285 nan 8.240 nan 0.000 0.530 62 P HA 0.249 nan 4.420 nan 0.000 0.257 62 P C -1.217 176.162 177.300 0.132 0.000 1.269 62 P CA 0.350 63.534 63.100 0.140 0.000 1.122 62 P CB -0.013 31.759 31.700 0.120 0.000 1.285 63 S N 1.501 117.279 115.700 0.130 0.000 2.627 63 S HA 0.488 4.960 4.470 0.003 0.000 0.283 63 S C 0.201 174.815 174.600 0.024 0.000 1.127 63 S CA -0.793 57.477 58.200 0.116 0.000 0.863 63 S CB 1.066 64.421 63.200 0.259 0.000 1.121 63 S HN 0.122 nan 8.310 nan 0.000 0.479 64 L N 1.672 122.875 121.223 -0.033 0.000 2.506 64 L HA 0.266 4.608 4.340 0.003 0.000 0.199 64 L C 1.669 178.475 176.870 -0.108 0.000 1.178 64 L CA -0.822 53.980 54.840 -0.062 0.000 0.868 64 L CB -0.139 41.882 42.059 -0.064 0.000 1.451 64 L HN 0.604 nan 8.230 nan 0.000 0.526 65 K N 0.850 121.188 120.400 -0.102 0.000 1.976 65 K HA -0.226 4.096 4.320 0.003 0.000 0.233 65 K C 0.667 177.157 176.600 -0.183 0.000 1.012 65 K CA 2.030 58.247 56.287 -0.117 0.000 1.049 65 K CB -0.674 31.771 32.500 -0.092 0.000 0.722 65 K HN 0.584 nan 8.250 nan 0.000 0.465 66 D N -0.487 119.799 120.400 -0.189 0.000 2.720 66 D HA 0.064 4.705 4.640 0.003 0.000 0.285 66 D C 0.918 177.053 176.300 -0.274 0.000 1.359 66 D CA -0.218 53.648 54.000 -0.223 0.000 0.818 66 D CB 0.649 41.360 40.800 -0.149 0.000 1.108 66 D HN 0.037 nan 8.370 nan 0.000 0.474 67 K N 0.388 120.570 120.400 -0.363 0.000 2.089 67 K HA -0.106 4.216 4.320 0.003 0.000 0.210 67 K C -0.310 175.843 176.600 -0.745 0.000 1.048 67 K CA 1.246 57.181 56.287 -0.588 0.000 0.926 67 K CB -0.154 31.886 32.500 -0.766 0.000 0.714 67 K HN 0.142 nan 8.250 nan 0.000 0.448 68 F N -0.567 119.283 119.950 -0.167 0.000 2.522 68 F HA 0.497 5.025 4.527 0.001 0.000 0.324 68 F C -0.060 175.672 175.800 -0.114 0.000 1.077 68 F CA -1.120 56.822 58.000 -0.096 0.000 0.944 68 F CB 1.618 40.642 39.000 0.039 0.000 1.175 68 F HN -0.311 nan 8.300 nan 0.000 0.468 69 I N 4.293 125.023 120.570 0.265 0.000 2.649 69 I HA 0.268 4.440 4.170 0.003 0.000 0.275 69 I C -0.909 175.390 176.117 0.303 0.000 1.153 69 I CA -0.137 61.315 61.300 0.255 0.000 1.069 69 I CB 0.864 38.923 38.000 0.098 0.000 1.227 69 I HN 0.448 nan 8.210 nan 0.000 0.505 70 I N 4.259 125.082 120.570 0.420 0.000 2.474 70 I HA 0.346 4.518 4.170 0.003 0.000 0.287 70 I C 0.649 176.912 176.117 0.245 0.000 1.048 70 I CA 0.280 61.741 61.300 0.269 0.000 1.383 70 I CB 1.368 39.459 38.000 0.150 0.000 1.412 70 I HN 0.594 nan 8.210 nan 0.000 0.531 71 S N 6.386 122.262 115.700 0.294 0.000 2.656 71 S HA 0.781 5.253 4.470 0.003 0.000 0.273 71 S C -1.011 173.795 174.600 0.343 0.000 1.168 71 S CA -1.059 57.298 58.200 0.262 0.000 0.817 71 S CB 2.745 66.083 63.200 0.229 0.000 1.146 71 S HN 0.816 nan 8.310 nan 0.000 0.475 72 R N 0.482 121.155 120.500 0.288 0.000 2.643 72 R HA 0.538 4.880 4.340 0.003 0.000 0.269 72 R C -2.511 173.945 176.300 0.260 0.000 1.037 72 R CA -0.438 55.833 56.100 0.284 0.000 0.894 72 R CB 1.511 31.962 30.300 0.252 0.000 1.238 72 R HN 0.707 nan 8.270 nan 0.000 0.459 73 D N 1.785 122.330 120.400 0.241 0.000 2.462 73 D HA 0.270 4.912 4.640 0.003 0.000 0.249 73 D C -0.078 176.293 176.300 0.118 0.000 1.117 73 D CA -0.543 53.570 54.000 0.188 0.000 0.900 73 D CB 0.925 41.872 40.800 0.244 0.000 1.039 73 D HN 0.480 nan 8.370 nan 0.000 0.516 74 N N 2.365 121.165 118.700 0.167 0.000 2.519 74 N HA -0.109 4.633 4.740 0.003 0.000 0.186 74 N C 1.479 177.037 175.510 0.081 0.000 1.062 74 N CA 0.750 53.926 53.050 0.210 0.000 0.910 74 N CB 0.065 38.665 38.487 0.190 0.000 0.958 74 N HN 0.533 nan 8.380 nan 0.000 0.445 75 A N 0.246 123.098 122.820 0.054 0.000 2.119 75 A HA 0.004 4.325 4.320 0.003 0.000 0.217 75 A C 1.687 179.267 177.584 -0.006 0.000 1.153 75 A CA 1.046 53.099 52.037 0.027 0.000 0.692 75 A CB 0.087 19.109 19.000 0.037 0.000 0.799 75 A HN 0.165 nan 8.150 nan 0.000 0.458 76 K N -0.715 119.663 120.400 -0.037 0.000 2.469 76 K HA 0.159 4.481 4.320 0.003 0.000 0.204 76 K C -0.849 175.614 176.600 -0.228 0.000 1.047 76 K CA 0.128 56.367 56.287 -0.081 0.000 1.072 76 K CB 0.602 33.090 32.500 -0.019 0.000 0.863 76 K HN 0.223 nan 8.250 nan 0.000 0.530 77 D N 1.378 121.570 120.400 -0.346 0.000 2.701 77 D HA -0.157 4.484 4.640 0.003 0.000 0.235 77 D C -0.904 174.743 176.300 -1.088 0.000 1.155 77 D CA 1.368 54.838 54.000 -0.884 0.000 0.649 77 D CB -1.028 39.447 40.800 -0.543 0.000 1.050 77 D HN 0.107 nan 8.370 nan 0.000 0.425 78 T N 0.031 114.142 114.554 -0.738 0.000 2.841 78 T HA 0.579 4.931 4.350 0.003 0.000 0.283 78 T C -0.337 174.058 174.700 -0.508 0.000 1.000 78 T CA -0.796 60.943 62.100 -0.602 0.000 0.977 78 T CB 1.999 70.552 68.868 -0.525 0.000 0.979 78 T HN 0.120 nan 8.240 nan 0.000 0.446 79 L N 3.719 124.729 121.223 -0.354 0.000 2.309 79 L HA 0.652 4.994 4.340 0.003 0.000 0.282 79 L C -1.576 175.259 176.870 -0.058 0.000 1.036 79 L CA -0.409 54.387 54.840 -0.073 0.000 0.806 79 L CB 0.327 42.384 42.059 -0.004 0.000 1.220 79 L HN 0.645 nan 8.230 nan 0.000 0.429 80 Y N 4.608 125.171 120.300 0.439 0.000 2.621 80 Y HA 0.762 5.313 4.550 0.003 0.000 0.334 80 Y C -0.814 175.297 175.900 0.352 0.000 1.074 80 Y CA -0.999 57.337 58.100 0.394 0.000 1.149 80 Y CB 2.022 40.600 38.460 0.197 0.000 1.302 80 Y HN 0.569 nan 8.280 nan 0.000 0.501 81 L N 1.714 123.060 121.223 0.204 0.000 2.614 81 L HA 0.399 4.741 4.340 0.003 0.000 0.264 81 L C -1.766 175.040 176.870 -0.106 0.000 0.940 81 L CA -0.428 54.291 54.840 -0.202 0.000 0.903 81 L CB 2.011 43.398 42.059 -1.119 0.000 1.306 81 L HN 0.659 nan 8.230 nan 0.000 0.410 82 Q N 5.804 125.601 119.800 -0.005 0.000 2.333 82 Q HA 0.686 5.027 4.340 0.003 0.000 0.265 82 Q C -1.154 174.849 176.000 0.004 0.000 0.989 82 Q CA -0.479 55.315 55.803 -0.015 0.000 0.842 82 Q CB 2.559 31.292 28.738 -0.008 0.000 1.262 82 Q HN 0.599 nan 8.270 nan 0.000 0.451 83 I N 1.616 122.161 120.570 -0.042 0.000 2.404 83 I HA 0.406 4.577 4.170 0.003 0.000 0.293 83 I C 0.068 176.112 176.117 -0.123 0.000 0.992 83 I CA -0.643 60.610 61.300 -0.078 0.000 1.149 83 I CB 1.712 39.687 38.000 -0.042 0.000 1.315 83 I HN 0.536 nan 8.210 nan 0.000 0.446 84 S N 3.919 119.515 115.700 -0.173 0.000 2.607 84 S HA 0.527 4.999 4.470 0.003 0.000 0.303 84 S C -0.287 174.222 174.600 -0.151 0.000 1.086 84 S CA -0.916 57.201 58.200 -0.139 0.000 0.995 84 S CB 1.714 64.838 63.200 -0.126 0.000 1.084 84 S HN 0.672 nan 8.310 nan 0.000 0.507 85 K N 0.339 120.674 120.400 -0.109 0.000 3.451 85 K HA -0.135 4.187 4.320 0.003 0.000 0.273 85 K C 0.288 176.828 176.600 -0.100 0.000 0.944 85 K CA 0.616 56.846 56.287 -0.096 0.000 0.734 85 K CB -2.088 30.351 32.500 -0.101 0.000 1.437 85 K HN 0.923 nan 8.250 nan 0.000 0.454 86 V N -0.899 118.965 119.914 -0.084 0.000 2.924 86 V HA 0.480 4.602 4.120 0.003 0.000 0.305 86 V C 0.543 176.615 176.094 -0.037 0.000 1.073 86 V CA -0.221 62.039 62.300 -0.065 0.000 1.098 86 V CB 1.222 33.014 31.823 -0.052 0.000 1.000 86 V HN 0.548 nan 8.190 nan 0.000 0.484 87 R N 1.803 122.294 120.500 -0.016 0.000 2.799 87 R HA 0.547 4.889 4.340 0.003 0.000 0.270 87 R C 1.107 177.424 176.300 0.028 0.000 1.010 87 R CA -0.091 56.010 56.100 0.001 0.000 0.916 87 R CB 1.276 31.572 30.300 -0.007 0.000 1.228 87 R HN 0.858 nan 8.270 nan 0.000 0.469 88 S N 0.263 115.983 115.700 0.033 0.000 2.413 88 S HA -0.270 4.202 4.470 0.003 0.000 0.237 88 S C 1.028 175.668 174.600 0.066 0.000 1.044 88 S CA 1.961 60.191 58.200 0.050 0.000 1.024 88 S CB -0.457 62.769 63.200 0.044 0.000 0.829 88 S HN 0.750 nan 8.310 nan 0.000 0.475 89 E N 1.420 121.657 120.200 0.062 0.000 2.401 89 E HA -0.011 4.341 4.350 0.003 0.000 0.199 89 E C 1.031 177.699 176.600 0.114 0.000 1.023 89 E CA 1.081 57.527 56.400 0.077 0.000 0.859 89 E CB -0.312 29.428 29.700 0.066 0.000 0.780 89 E HN 0.641 nan 8.360 nan 0.000 0.523 90 D N -0.591 119.884 120.400 0.125 0.000 2.339 90 D HA 0.004 4.645 4.640 0.003 0.000 0.217 90 D C -0.302 176.137 176.300 0.231 0.000 1.050 90 D CA 0.371 54.496 54.000 0.207 0.000 0.856 90 D CB 0.218 41.111 40.800 0.156 0.000 0.922 90 D HN -0.059 nan 8.370 nan 0.000 0.518 91 T N 1.296 115.943 114.554 0.155 0.000 2.738 91 T HA 0.617 4.968 4.350 0.003 0.000 0.294 91 T C 0.062 174.863 174.700 0.168 0.000 0.914 91 T CA -0.165 62.018 62.100 0.139 0.000 1.052 91 T CB 0.659 69.586 68.868 0.098 0.000 0.897 91 T HN 0.118 nan 8.240 nan 0.000 0.522 92 A N 3.293 126.259 122.820 0.242 0.000 2.483 92 A HA 0.648 4.969 4.320 0.003 0.000 0.294 92 A C -1.857 175.879 177.584 0.253 0.000 1.077 92 A CA -0.887 51.269 52.037 0.197 0.000 0.633 92 A CB 0.605 19.681 19.000 0.128 0.000 1.318 92 A HN 0.595 nan 8.150 nan 0.000 0.455 93 L N 0.963 122.239 121.223 0.089 0.000 2.281 93 L HA 0.574 4.916 4.340 0.003 0.000 0.285 93 L C -1.279 175.560 176.870 -0.052 0.000 1.074 93 L CA 0.057 54.879 54.840 -0.030 0.000 0.817 93 L CB -0.366 41.555 42.059 -0.229 0.000 1.168 93 L HN 0.510 nan 8.230 nan 0.000 0.434 94 Y N 5.469 125.659 120.300 -0.183 0.000 2.353 94 Y HA 0.407 4.958 4.550 0.002 0.000 0.340 94 Y C -0.754 175.200 175.900 0.090 0.000 0.972 94 Y CA -0.595 57.500 58.100 -0.008 0.000 1.157 94 Y CB 0.853 39.347 38.460 0.057 0.000 1.157 94 Y HN 0.486 nan 8.280 nan 0.000 0.495 95 Y N 1.937 122.434 120.300 0.327 0.000 2.420 95 Y HA 0.498 5.049 4.550 0.002 0.000 0.334 95 Y C 0.127 176.030 175.900 0.005 0.000 1.094 95 Y CA -1.576 56.644 58.100 0.200 0.000 1.126 95 Y CB 1.188 39.756 38.460 0.181 0.000 1.217 95 Y HN 0.583 nan 8.280 nan 0.000 0.462 96 c N 0.834 119.367 118.600 -0.112 0.000 2.298 96 c HA 0.985 5.557 4.570 0.003 0.000 0.323 96 c C 0.159 174.023 174.090 -0.378 0.000 1.284 96 c CA -0.849 55.100 56.329 -0.634 0.000 1.577 96 c CB -0.446 41.380 42.510 -1.140 0.000 2.249 96 c HN 0.988 nan 8.230 nan 0.000 0.497 97 A N 3.922 126.510 122.820 -0.386 0.000 2.288 97 A HA 0.911 5.233 4.320 0.003 0.000 0.328 97 A C -0.262 177.258 177.584 -0.106 0.000 1.123 97 A CA -0.785 51.053 52.037 -0.332 0.000 0.861 97 A CB 0.995 19.646 19.000 -0.581 0.000 1.272 97 A HN 1.001 nan 8.150 nan 0.000 0.490 98 R N 0.918 121.392 120.500 -0.043 0.000 2.460 98 R HA 0.599 4.941 4.340 0.003 0.000 0.303 98 R C -1.732 174.698 176.300 0.217 0.000 0.968 98 R CA -0.414 55.712 56.100 0.044 0.000 0.889 98 R CB 0.648 30.849 30.300 -0.166 0.000 1.123 98 R HN 0.694 nan 8.270 nan 0.000 0.455 99 L N 4.914 126.377 121.223 0.400 0.000 2.307 99 L HA 0.492 4.833 4.340 0.003 0.000 0.284 99 L C -0.815 176.395 176.870 0.567 0.000 1.023 99 L CA -0.638 54.494 54.840 0.486 0.000 0.810 99 L CB 1.217 43.592 42.059 0.527 0.000 1.231 99 L HN 0.667 nan 8.230 nan 0.000 0.423 100 Y N 2.892 123.235 120.300 0.072 0.000 2.974 100 Y HA 0.625 5.177 4.550 0.003 0.000 0.310 100 Y C -1.161 173.917 175.900 -1.370 0.000 1.526 100 Y CA -0.810 56.967 58.100 -0.537 0.000 1.087 100 Y CB 1.999 40.328 38.460 -0.218 0.000 1.404 100 Y HN 0.443 nan 8.280 nan 0.000 0.491 101 Y N -1.603 117.694 120.300 -1.671 0.000 2.689 101 Y HA 0.721 5.273 4.550 0.003 0.000 0.333 101 Y C -0.220 175.223 175.900 -0.761 0.000 1.208 101 Y CA -0.750 56.404 58.100 -1.578 0.000 1.055 101 Y CB 0.900 38.310 38.460 -1.749 0.000 1.304 101 Y HN 0.623 nan 8.280 nan 0.000 0.455 102 G N -0.120 108.486 108.800 -0.322 0.000 2.529 102 G HA2 0.050 4.012 3.960 0.003 0.000 0.220 102 G HA3 0.050 4.012 3.960 0.003 0.000 0.220 102 G C 0.067 174.961 174.900 -0.010 0.000 1.976 102 G CA -0.047 44.962 45.100 -0.153 0.000 0.789 102 G HN 0.603 nan 8.290 nan 0.000 0.695 103 Y N 1.090 121.378 120.300 -0.019 0.000 2.439 103 Y HA 0.245 4.796 4.550 0.002 0.000 0.292 103 Y C 2.288 178.162 175.900 -0.043 0.000 1.130 103 Y CA 0.675 58.742 58.100 -0.056 0.000 1.254 103 Y CB 0.270 38.636 38.460 -0.157 0.000 1.000 103 Y HN 0.496 nan 8.280 nan 0.000 0.554 104 G N -2.996 105.884 108.800 0.133 0.000 2.902 104 G HA2 -0.180 3.781 3.960 0.003 0.000 0.215 104 G HA3 -0.180 3.781 3.960 0.003 0.000 0.215 104 G C -0.395 174.679 174.900 0.291 0.000 0.976 104 G CA -0.636 44.485 45.100 0.034 0.000 0.794 104 G HN 0.071 nan 8.290 nan 0.000 0.557 105 Y N 1.727 122.028 120.300 0.001 0.000 2.724 105 Y HA 0.500 5.052 4.550 0.004 0.000 0.332 105 Y C 0.629 176.542 175.900 0.022 0.000 1.276 105 Y CA -2.243 55.884 58.100 0.045 0.000 1.597 105 Y CB -1.104 37.383 38.460 0.044 0.000 1.584 105 Y HN 0.213 nan 8.280 nan 0.000 0.478 106 W N 2.483 123.681 121.300 -0.170 0.000 2.790 106 W HA -0.081 4.583 4.660 0.006 0.000 0.314 106 W C 0.168 176.522 176.519 -0.275 0.000 0.964 106 W CA 0.292 57.444 57.345 -0.322 0.000 1.207 106 W CB -0.476 28.727 29.460 -0.428 0.000 1.120 106 W HN 0.407 nan 8.180 nan 0.000 0.541 107 Y N -0.535 119.742 120.300 -0.038 0.000 2.605 107 Y HA 0.662 5.214 4.550 0.003 0.000 0.343 107 Y C -0.958 174.814 175.900 -0.214 0.000 1.036 107 Y CA -3.842 54.184 58.100 -0.124 0.000 1.065 107 Y CB 0.142 38.612 38.460 0.017 0.000 1.288 107 Y HN 0.217 nan 8.280 nan 0.000 0.481 108 F N 2.456 122.676 119.950 0.450 0.000 2.462 108 F HA 0.200 4.728 4.527 0.002 0.000 0.354 108 F C 1.220 177.219 175.800 0.332 0.000 1.192 108 F CA -0.130 58.032 58.000 0.270 0.000 1.173 108 F CB 0.216 39.271 39.000 0.093 0.000 1.402 108 F HN 0.738 nan 8.300 nan 0.000 0.595 109 D N 2.263 122.921 120.400 0.430 0.000 2.119 109 D HA -0.142 4.500 4.640 0.003 0.000 0.199 109 D C 0.066 176.477 176.300 0.185 0.000 0.987 109 D CA 1.530 55.679 54.000 0.248 0.000 0.858 109 D CB 0.274 41.283 40.800 0.349 0.000 1.008 109 D HN 0.089 nan 8.370 nan 0.000 0.450 110 V N 0.870 120.852 119.914 0.113 0.000 2.378 110 V HA 0.319 4.441 4.120 0.003 0.000 0.288 110 V C -0.496 175.663 176.094 0.108 0.000 1.016 110 V CA -0.936 61.417 62.300 0.088 0.000 0.840 110 V CB 0.980 32.726 31.823 -0.129 0.000 0.994 110 V HN 0.223 nan 8.190 nan 0.000 0.431 111 W N 2.590 123.831 121.300 -0.098 0.000 1.998 111 W HA 0.766 5.429 4.660 0.005 0.000 0.441 111 W C 0.872 177.346 176.519 -0.074 0.000 1.859 111 W CA -0.119 57.163 57.345 -0.105 0.000 2.071 111 W CB 0.447 29.775 29.460 -0.220 0.000 1.474 111 W HN 0.708 nan 8.180 nan 0.000 0.734 112 G N -1.468 107.486 108.800 0.257 0.000 2.672 112 G HA2 0.516 4.478 3.960 0.003 0.000 0.292 112 G HA3 0.516 4.478 3.960 0.003 0.000 0.292 112 G C 0.149 175.246 174.900 0.328 0.000 1.375 112 G CA -0.261 44.959 45.100 0.199 0.000 0.890 112 G HN 0.641 nan 8.290 nan 0.000 0.476 113 A N -0.549 122.410 122.820 0.231 0.000 1.917 113 A HA 0.412 4.734 4.320 0.003 0.000 0.219 113 A C 1.792 179.565 177.584 0.315 0.000 1.182 113 A CA 2.350 54.535 52.037 0.246 0.000 0.633 113 A CB -1.072 18.005 19.000 0.128 0.000 0.819 113 A HN 2.819 nan 8.150 nan 0.000 0.448 114 G N -2.038 106.907 108.800 0.242 0.000 2.767 114 G HA2 0.142 4.104 3.960 0.003 0.000 0.686 114 G HA3 0.142 4.104 3.960 0.003 0.000 0.686 114 G C -0.229 174.685 174.900 0.024 0.000 1.213 114 G CA -0.262 44.894 45.100 0.095 0.000 0.803 114 G HN 1.263 nan 8.290 nan 0.000 0.603 115 T N 0.492 115.088 114.554 0.071 0.000 2.909 115 T HA 0.716 5.068 4.350 0.003 0.000 0.286 115 T C 0.544 175.249 174.700 0.010 0.000 1.002 115 T CA -0.132 61.992 62.100 0.040 0.000 1.074 115 T CB 1.860 70.763 68.868 0.060 0.000 0.984 115 T HN 0.788 nan 8.240 nan 0.000 0.495 116 T N 1.865 116.407 114.554 -0.020 0.000 2.909 116 T HA 0.531 4.883 4.350 0.003 0.000 0.286 116 T C -0.377 174.292 174.700 -0.051 0.000 1.002 116 T CA -0.579 61.508 62.100 -0.021 0.000 1.074 116 T CB 1.002 69.847 68.868 -0.039 0.000 0.984 116 T HN 0.499 nan 8.240 nan 0.000 0.495 117 V N 3.746 123.632 119.914 -0.046 0.000 2.419 117 V HA 0.326 4.448 4.120 0.003 0.000 0.287 117 V C 0.029 176.107 176.094 -0.026 0.000 1.017 117 V CA -0.849 61.391 62.300 -0.099 0.000 0.844 117 V CB 1.606 33.261 31.823 -0.281 0.000 1.011 117 V HN 1.024 nan 8.190 nan 0.000 0.429 118 T N 4.004 118.548 114.554 -0.017 0.000 2.837 118 T HA 0.575 4.927 4.350 0.003 0.000 0.285 118 T C -0.192 174.538 174.700 0.050 0.000 0.984 118 T CA -0.453 61.663 62.100 0.026 0.000 1.049 118 T CB 1.907 70.776 68.868 0.003 0.000 0.947 118 T HN 0.273 nan 8.240 nan 0.000 0.472 119 V N 2.953 122.911 119.914 0.073 0.000 2.349 119 V HA 0.661 4.783 4.120 0.003 0.000 0.284 119 V C -0.048 176.102 176.094 0.094 0.000 1.014 119 V CA -0.283 62.056 62.300 0.065 0.000 0.826 119 V CB 1.095 32.941 31.823 0.038 0.000 1.009 119 V HN 0.996 nan 8.190 nan 0.000 0.431 120 S N 2.801 118.573 115.700 0.119 0.000 2.671 120 S HA 0.521 4.993 4.470 0.003 0.000 0.277 120 S C 0.944 175.565 174.600 0.034 0.000 1.165 120 S CA 0.120 58.380 58.200 0.100 0.000 0.822 120 S CB 2.332 65.660 63.200 0.214 0.000 1.150 120 S HN 0.510 nan 8.310 nan 0.000 0.479 121 S N 1.214 116.892 115.700 -0.037 0.000 2.388 121 S HA 0.318 4.789 4.470 0.003 0.000 0.223 121 S C 1.145 175.656 174.600 -0.149 0.000 1.034 121 S CA 0.479 58.632 58.200 -0.079 0.000 0.963 121 S CB -0.742 62.413 63.200 -0.074 0.000 0.827 121 S HN 1.098 nan 8.310 nan 0.000 0.481 122 A N 2.647 125.313 122.820 -0.256 0.000 2.644 122 A HA 0.072 4.394 4.320 0.003 0.000 0.230 122 A C 0.382 177.732 177.584 -0.390 0.000 1.080 122 A CA 0.527 52.276 52.037 -0.480 0.000 0.773 122 A CB 0.085 18.425 19.000 -1.100 0.000 1.007 122 A HN 0.181 nan 8.150 nan 0.000 0.512 123 K N 1.107 121.297 120.400 -0.351 0.000 2.138 123 K HA 0.382 4.703 4.320 0.003 0.000 0.263 123 K C 0.483 177.057 176.600 -0.044 0.000 0.965 123 K CA -0.306 55.895 56.287 -0.143 0.000 0.868 123 K CB 1.230 33.672 32.500 -0.098 0.000 1.083 123 K HN 0.784 nan 8.250 nan 0.000 0.443 124 T N 1.333 115.970 114.554 0.138 0.000 2.649 124 T HA 0.065 4.416 4.350 0.003 0.000 0.337 124 T C -0.015 174.769 174.700 0.140 0.000 1.070 124 T CA 0.444 62.705 62.100 0.267 0.000 1.052 124 T CB 0.199 69.185 68.868 0.196 0.000 0.994 124 T HN 0.533 nan 8.240 nan 0.000 0.544 125 T N 2.885 117.512 114.554 0.121 0.000 4.252 125 T HA 0.278 4.630 4.350 0.003 0.000 0.395 125 T C -2.829 171.809 174.700 -0.103 0.000 1.131 125 T CA -0.808 61.309 62.100 0.028 0.000 1.087 125 T CB 1.667 70.580 68.868 0.076 0.000 1.218 125 T HN 0.349 nan 8.240 nan 0.000 0.470 126 P HA 0.300 nan 4.420 nan 0.000 0.271 126 P C -2.819 174.448 177.300 -0.056 0.000 1.238 126 P CA -1.017 61.939 63.100 -0.239 0.000 0.794 126 P CB -0.098 31.527 31.700 -0.125 0.000 0.959 127 P HA 0.256 nan 4.420 nan 0.000 0.292 127 P C -0.852 176.417 177.300 -0.053 0.000 1.308 127 P CA -0.701 62.433 63.100 0.058 0.000 0.933 127 P CB 1.441 33.149 31.700 0.013 0.000 1.217 128 S N 0.262 115.892 115.700 -0.117 0.000 2.451 128 S HA 0.432 4.904 4.470 0.003 0.000 0.301 128 S C -0.243 174.037 174.600 -0.534 0.000 1.116 128 S CA -0.522 57.507 58.200 -0.285 0.000 1.093 128 S CB 0.466 63.481 63.200 -0.307 0.000 1.017 128 S HN 0.170 nan 8.310 nan 0.000 0.482 129 V N 5.299 124.977 119.914 -0.393 0.000 2.384 129 V HA 0.450 4.571 4.120 0.003 0.000 0.287 129 V C -1.394 174.614 176.094 -0.143 0.000 1.020 129 V CA -0.723 61.393 62.300 -0.306 0.000 0.850 129 V CB 0.441 32.173 31.823 -0.151 0.000 0.987 129 V HN 0.738 nan 8.190 nan 0.000 0.436 130 Y N 5.900 126.213 120.300 0.022 0.000 2.341 130 Y HA 0.519 5.070 4.550 0.003 0.000 0.338 130 Y C -2.212 173.713 175.900 0.041 0.000 0.965 130 Y CA -3.831 54.288 58.100 0.032 0.000 1.108 130 Y CB 1.646 40.129 38.460 0.038 0.000 1.180 130 Y HN 0.425 nan 8.280 nan 0.000 0.458 131 P HA 0.145 nan 4.420 nan 0.000 0.271 131 P C -0.599 176.785 177.300 0.140 0.000 1.226 131 P CA 0.058 63.253 63.100 0.158 0.000 0.765 131 P CB 1.192 32.980 31.700 0.147 0.000 0.835 132 L N 3.205 124.503 121.223 0.126 0.000 2.407 132 L HA 0.417 4.759 4.340 0.003 0.000 0.261 132 L C 0.929 177.813 176.870 0.024 0.000 1.108 132 L CA -0.587 54.302 54.840 0.082 0.000 0.995 132 L CB 0.367 42.477 42.059 0.085 0.000 1.349 132 L HN 0.371 nan 8.230 nan 0.000 0.423 133 A N 3.161 126.005 122.820 0.039 0.000 2.302 133 A HA 0.746 5.068 4.320 0.003 0.000 0.285 133 A C -2.267 175.329 177.584 0.019 0.000 1.105 133 A CA -1.259 50.784 52.037 0.010 0.000 0.816 133 A CB 0.097 19.193 19.000 0.160 0.000 1.067 133 A HN 0.324 nan 8.150 nan 0.000 0.489 134 P HA 0.283 nan 4.420 nan 0.000 0.269 134 P C 0.717 178.068 177.300 0.084 0.000 1.215 134 P CA 0.265 63.387 63.100 0.036 0.000 0.780 134 P CB 0.513 32.244 31.700 0.051 0.000 0.898 135 G N 0.494 109.328 108.800 0.057 0.000 2.712 135 G HA2 0.005 3.966 3.960 0.003 0.000 0.258 135 G HA3 0.005 3.966 3.960 0.003 0.000 0.258 135 G C 1.028 175.968 174.900 0.067 0.000 1.241 135 G CA -0.269 44.864 45.100 0.055 0.000 0.923 135 G HN 0.421 nan 8.290 nan 0.000 0.548 136 S N -0.011 115.720 115.700 0.051 0.000 2.428 136 S HA 0.009 4.481 4.470 0.003 0.000 0.230 136 S C 2.082 176.707 174.600 0.041 0.000 1.014 136 S CA 0.898 59.126 58.200 0.047 0.000 0.957 136 S CB -0.004 63.216 63.200 0.033 0.000 0.784 136 S HN 0.848 nan 8.310 nan 0.000 0.499 137 A N 1.195 124.037 122.820 0.036 0.000 2.734 137 A HA 0.651 4.973 4.320 0.003 0.000 0.279 137 A C 0.675 178.281 177.584 0.036 0.000 1.386 137 A CA -0.291 51.764 52.037 0.030 0.000 0.987 137 A CB -0.649 18.364 19.000 0.023 0.000 1.041 137 A HN 0.354 nan 8.150 nan 0.000 0.569 138 A N 0.658 123.509 122.820 0.052 0.000 2.473 138 A HA 0.464 4.785 4.320 0.003 0.000 0.282 138 A C 1.003 178.620 177.584 0.054 0.000 1.163 138 A CA 0.407 52.482 52.037 0.064 0.000 0.827 138 A CB -0.423 18.642 19.000 0.109 0.000 1.098 138 A HN 1.360 nan 8.150 nan 0.000 0.515 139 A N 3.767 126.611 122.820 0.040 0.000 3.051 139 A HA 0.473 4.795 4.320 0.003 0.000 0.257 139 A C 1.153 178.760 177.584 0.038 0.000 1.785 139 A CA 0.304 52.359 52.037 0.032 0.000 1.420 139 A CB -1.179 17.833 19.000 0.021 0.000 1.063 139 A HN 1.980 nan 8.150 nan 0.000 0.630 140 A N 0.948 123.800 122.820 0.053 0.000 2.625 140 A HA 0.376 4.697 4.320 0.003 0.000 0.289 140 A C 1.101 178.711 177.584 0.044 0.000 1.411 140 A CA 0.798 52.874 52.037 0.066 0.000 1.035 140 A CB -1.034 18.010 19.000 0.073 0.000 0.992 140 A HN 1.432 nan 8.150 nan 0.000 0.580 141 A N 2.127 124.969 122.820 0.036 0.000 2.450 141 A HA 0.634 4.956 4.320 0.003 0.000 0.281 141 A C 1.849 179.447 177.584 0.023 0.000 1.372 141 A CA 0.299 52.349 52.037 0.022 0.000 0.886 141 A CB -0.469 18.539 19.000 0.013 0.000 1.462 141 A HN 1.569 nan 8.150 nan 0.000 0.514 142 S N -0.604 115.104 115.700 0.013 0.000 2.368 142 S HA -0.124 4.347 4.470 0.003 0.000 0.226 142 S C 0.810 175.416 174.600 0.010 0.000 1.044 142 S CA 1.480 59.685 58.200 0.010 0.000 1.062 142 S CB -0.498 62.703 63.200 0.002 0.000 0.931 142 S HN 0.513 nan 8.310 nan 0.000 0.440 143 M N 1.301 120.901 119.600 0.000 0.000 2.472 143 M HA 0.618 5.100 4.480 0.003 0.000 0.331 143 M C -0.821 175.472 176.300 -0.012 0.000 1.170 143 M CA -0.912 54.380 55.300 -0.013 0.000 1.009 143 M CB 1.613 34.191 32.600 -0.036 0.000 1.672 143 M HN 0.150 nan 8.290 nan 0.000 0.453 144 V N 2.742 122.643 119.914 -0.023 0.000 2.444 144 V HA 0.495 4.617 4.120 0.003 0.000 0.294 144 V C -0.600 175.395 176.094 -0.165 0.000 1.022 144 V CA -0.172 62.102 62.300 -0.042 0.000 0.850 144 V CB 1.922 33.790 31.823 0.075 0.000 0.992 144 V HN 0.929 nan 8.190 nan 0.000 0.426 145 T N 8.792 123.239 114.554 -0.177 0.000 2.728 145 T HA 0.530 4.882 4.350 0.003 0.000 0.296 145 T C 0.112 174.631 174.700 -0.302 0.000 0.940 145 T CA 0.007 61.971 62.100 -0.226 0.000 1.013 145 T CB 0.496 69.275 68.868 -0.149 0.000 0.912 145 T HN 0.509 nan 8.240 nan 0.000 0.484 146 L N 1.955 122.936 121.223 -0.402 0.000 2.664 146 L HA 0.969 5.311 4.340 0.003 0.000 0.253 146 L C 0.828 177.577 176.870 -0.202 0.000 1.293 146 L CA -1.095 53.498 54.840 -0.412 0.000 1.280 146 L CB 0.946 42.628 42.059 -0.628 0.000 1.993 146 L HN 0.815 nan 8.230 nan 0.000 0.577 147 G N -0.728 108.068 108.800 -0.006 0.000 2.337 147 G HA2 0.310 4.271 3.960 0.003 0.000 0.310 147 G HA3 0.310 4.271 3.960 0.003 0.000 0.310 147 G C -1.589 173.536 174.900 0.375 0.000 1.534 147 G CA -0.389 44.905 45.100 0.322 0.000 0.982 147 G HN 0.924 nan 8.290 nan 0.000 0.672 148 c N -0.027 118.796 118.600 0.371 0.000 2.626 148 c HA 0.877 5.449 4.570 0.003 0.000 0.310 148 c C -0.376 173.779 174.090 0.108 0.000 1.191 148 c CA -1.267 55.161 56.329 0.164 0.000 1.517 148 c CB 0.934 43.453 42.510 0.016 0.000 2.102 148 c HN 1.429 nan 8.230 nan 0.000 0.479 149 L N 3.594 124.872 121.223 0.092 0.000 2.275 149 L HA 0.733 5.075 4.340 0.003 0.000 0.288 149 L C -0.417 176.430 176.870 -0.039 0.000 1.046 149 L CA -0.292 54.587 54.840 0.065 0.000 0.805 149 L CB 1.289 43.422 42.059 0.123 0.000 1.193 149 L HN 0.723 nan 8.230 nan 0.000 0.426 150 V N 6.451 126.352 119.914 -0.021 0.000 2.313 150 V HA 0.507 4.628 4.120 0.003 0.000 0.278 150 V C -0.074 176.063 176.094 0.072 0.000 1.017 150 V CA -0.616 61.643 62.300 -0.068 0.000 0.823 150 V CB 0.870 32.624 31.823 -0.115 0.000 1.010 150 V HN 0.893 nan 8.190 nan 0.000 0.443 151 K N 2.703 123.116 120.400 0.021 0.000 2.444 151 K HA 0.824 5.145 4.320 0.003 0.000 0.252 151 K C 0.351 177.057 176.600 0.177 0.000 0.993 151 K CA -0.264 56.114 56.287 0.152 0.000 0.847 151 K CB 2.188 34.740 32.500 0.087 0.000 1.340 151 K HN 0.963 nan 8.250 nan 0.000 0.446 152 G N 1.443 110.350 108.800 0.178 0.000 2.351 152 G HA2 -0.248 3.714 3.960 0.003 0.000 0.297 152 G HA3 -0.248 3.714 3.960 0.003 0.000 0.297 152 G C -0.841 174.183 174.900 0.207 0.000 1.054 152 G CA 0.918 46.094 45.100 0.127 0.000 1.123 152 G HN 0.826 nan 8.290 nan 0.000 0.512 153 Y N -2.059 118.344 120.300 0.172 0.000 2.634 153 Y HA 0.887 5.439 4.550 0.003 0.000 0.340 153 Y C -0.667 175.488 175.900 0.425 0.000 1.058 153 Y CA -2.907 55.330 58.100 0.229 0.000 1.081 153 Y CB 1.550 40.180 38.460 0.283 0.000 1.295 153 Y HN 0.620 nan 8.280 nan 0.000 0.487 154 F N 2.484 122.617 119.950 0.305 0.000 2.680 154 F HA 0.576 5.104 4.527 0.002 0.000 0.315 154 F C -3.101 172.934 175.800 0.391 0.000 1.099 154 F CA -1.557 56.581 58.000 0.230 0.000 1.033 154 F CB 2.260 41.238 39.000 -0.038 0.000 1.285 154 F HN 0.480 nan 8.300 nan 0.000 0.457 155 P HA 0.264 nan 4.420 nan 0.000 0.314 155 P C -1.009 176.243 177.300 -0.079 0.000 1.306 155 P CA -0.255 62.462 63.100 -0.638 0.000 0.782 155 P CB 1.237 32.515 31.700 -0.704 0.000 1.337 156 E N 0.266 120.366 120.200 -0.166 0.000 2.422 156 E HA 0.188 4.539 4.350 0.003 0.000 0.260 156 E C -1.697 174.793 176.600 -0.184 0.000 1.108 156 E CA -0.527 55.756 56.400 -0.195 0.000 0.943 156 E CB -0.324 29.169 29.700 -0.346 0.000 0.961 156 E HN 0.457 nan 8.360 nan 0.000 0.443 157 P HA 0.400 nan 4.420 nan 0.000 0.310 157 P C -1.155 175.951 177.300 -0.324 0.000 1.259 157 P CA -0.611 62.370 63.100 -0.199 0.000 0.928 157 P CB 1.491 33.091 31.700 -0.166 0.000 1.372 158 V N -3.381 116.348 119.914 -0.309 0.000 2.864 158 V HA 0.861 4.983 4.120 0.003 0.000 0.314 158 V C -0.232 175.722 176.094 -0.233 0.000 1.073 158 V CA -0.737 61.334 62.300 -0.382 0.000 0.956 158 V CB 1.146 32.614 31.823 -0.590 0.000 1.023 158 V HN 0.774 nan 8.190 nan 0.000 0.435 159 T N 0.170 114.605 114.554 -0.199 0.000 2.791 159 T HA 0.753 5.104 4.350 0.003 0.000 0.288 159 T C -0.678 173.927 174.700 -0.158 0.000 0.999 159 T CA -0.580 61.434 62.100 -0.144 0.000 0.952 159 T CB 1.045 69.846 68.868 -0.111 0.000 0.938 159 T HN 0.847 nan 8.240 nan 0.000 0.444 160 V N 4.461 124.286 119.914 -0.148 0.000 2.417 160 V HA 0.762 4.884 4.120 0.003 0.000 0.291 160 V C 0.692 176.674 176.094 -0.187 0.000 1.024 160 V CA -0.601 61.572 62.300 -0.212 0.000 0.861 160 V CB 1.217 32.913 31.823 -0.212 0.000 0.985 160 V HN 1.224 nan 8.190 nan 0.000 0.436 161 T N 0.405 114.802 114.554 -0.261 0.000 2.858 161 T HA 0.772 5.124 4.350 0.003 0.000 0.285 161 T C -1.428 173.105 174.700 -0.278 0.000 1.052 161 T CA -0.766 61.263 62.100 -0.118 0.000 1.009 161 T CB 1.983 70.827 68.868 -0.040 0.000 1.241 161 T HN 0.439 nan 8.240 nan 0.000 0.542 162 W N 0.431 121.727 121.300 -0.005 0.000 2.785 162 W HA 0.567 5.229 4.660 0.003 0.000 0.333 162 W C 0.261 176.784 176.519 0.007 0.000 1.062 162 W CA -0.599 56.747 57.345 0.001 0.000 1.233 162 W CB 1.006 30.465 29.460 -0.002 0.000 1.413 162 W HN 0.817 nan 8.180 nan 0.000 0.489 163 N N 1.438 120.293 118.700 0.259 0.000 2.661 163 N HA -0.265 4.477 4.740 0.003 0.000 0.249 163 N C 0.108 175.679 175.510 0.101 0.000 1.142 163 N CA 1.936 55.083 53.050 0.161 0.000 0.727 163 N CB -1.429 37.155 38.487 0.162 0.000 1.099 163 N HN 0.580 nan 8.380 nan 0.000 0.558 164 S N -3.669 112.076 115.700 0.075 0.000 3.533 164 S HA -0.075 4.396 4.470 0.003 0.000 0.287 164 S C 1.258 175.887 174.600 0.049 0.000 1.241 164 S CA 1.390 59.614 58.200 0.039 0.000 0.858 164 S CB -1.607 61.611 63.200 0.030 0.000 1.033 164 S HN 1.481 nan 8.310 nan 0.000 0.619 165 G N 0.587 109.436 108.800 0.083 0.000 2.336 165 G HA2 -0.359 3.603 3.960 0.003 0.000 0.233 165 G HA3 -0.359 3.603 3.960 0.003 0.000 0.233 165 G C 1.081 176.027 174.900 0.078 0.000 1.053 165 G CA 0.970 46.117 45.100 0.079 0.000 0.625 165 G HN 1.856 nan 8.290 nan 0.000 0.511 166 S N -0.619 115.123 115.700 0.071 0.000 2.484 166 S HA 0.140 4.612 4.470 0.003 0.000 0.250 166 S C 1.017 175.654 174.600 0.062 0.000 0.995 166 S CA 1.699 59.934 58.200 0.059 0.000 0.967 166 S CB 0.094 63.328 63.200 0.057 0.000 0.752 166 S HN 1.439 nan 8.310 nan 0.000 0.517 167 L N 0.555 121.832 121.223 0.090 0.000 2.433 167 L HA 0.792 5.133 4.340 0.003 0.000 0.256 167 L C 0.394 177.306 176.870 0.069 0.000 1.063 167 L CA -0.522 54.358 54.840 0.066 0.000 0.922 167 L CB 0.446 42.550 42.059 0.075 0.000 1.238 167 L HN 0.090 nan 8.230 nan 0.000 0.466 168 A N 3.343 126.188 122.820 0.042 0.000 2.229 168 A HA 0.715 5.037 4.320 0.003 0.000 0.211 168 A C 0.985 178.577 177.584 0.013 0.000 1.193 168 A CA 0.515 52.579 52.037 0.044 0.000 0.879 168 A CB 0.129 19.153 19.000 0.039 0.000 0.911 168 A HN 0.696 nan 8.150 nan 0.000 0.492 169 A N -0.341 122.473 122.820 -0.011 0.000 2.276 169 A HA 0.522 4.843 4.320 0.003 0.000 0.300 169 A C 1.137 178.686 177.584 -0.059 0.000 1.235 169 A CA 0.258 52.281 52.037 -0.023 0.000 0.867 169 A CB -0.549 18.438 19.000 -0.022 0.000 1.137 169 A HN 1.801 nan 8.150 nan 0.000 0.527 170 G N 1.422 110.190 108.800 -0.052 0.000 2.131 170 G HA2 -0.082 3.879 3.960 0.003 0.000 0.201 170 G HA3 -0.082 3.879 3.960 0.003 0.000 0.201 170 G C -0.079 174.733 174.900 -0.147 0.000 1.000 170 G CA -0.033 45.000 45.100 -0.112 0.000 0.680 170 G HN 1.222 nan 8.290 nan 0.000 0.514 171 V N 0.819 120.720 119.914 -0.021 0.000 2.532 171 V HA 0.814 4.936 4.120 0.003 0.000 0.295 171 V C 0.098 176.375 176.094 0.305 0.000 1.041 171 V CA -0.691 61.635 62.300 0.043 0.000 0.926 171 V CB 1.736 33.618 31.823 0.098 0.000 0.992 171 V HN 0.382 nan 8.190 nan 0.000 0.457 172 H N 0.952 119.997 119.070 -0.041 0.000 2.851 172 H HA 0.698 5.255 4.556 0.003 0.000 0.372 172 H C -0.649 174.622 175.328 -0.095 0.000 1.158 172 H CA -0.661 55.289 56.048 -0.164 0.000 1.159 172 H CB 2.232 31.799 29.762 -0.325 0.000 1.757 172 H HN 0.601 nan 8.280 nan 0.000 0.546 173 T N 3.658 118.110 114.554 -0.170 0.000 3.176 173 T HA 0.272 4.624 4.350 0.003 0.000 0.337 173 T C -0.487 174.138 174.700 -0.126 0.000 0.957 173 T CA -0.643 61.437 62.100 -0.033 0.000 1.092 173 T CB -0.191 68.679 68.868 0.004 0.000 1.018 173 T HN 0.221 nan 8.240 nan 0.000 0.473 174 F N 2.865 122.846 119.950 0.051 0.000 2.539 174 F HA 0.344 4.873 4.527 0.003 0.000 0.340 174 F C -1.624 174.184 175.800 0.014 0.000 1.185 174 F CA -1.740 56.278 58.000 0.030 0.000 1.333 174 F CB -0.083 38.951 39.000 0.057 0.000 1.152 174 F HN 0.268 nan 8.300 nan 0.000 0.602 175 P HA 0.198 nan 4.420 nan 0.000 0.271 175 P C -1.060 176.300 177.300 0.101 0.000 1.218 175 P CA -0.334 62.816 63.100 0.083 0.000 0.780 175 P CB 0.648 32.383 31.700 0.057 0.000 0.901 176 A N 2.659 125.502 122.820 0.038 0.000 2.425 176 A HA 0.428 4.750 4.320 0.003 0.000 0.249 176 A C 0.154 177.781 177.584 0.073 0.000 1.084 176 A CA -0.205 51.861 52.037 0.048 0.000 0.781 176 A CB -0.239 18.716 19.000 -0.074 0.000 1.019 176 A HN 0.455 nan 8.150 nan 0.000 0.490 177 V N 1.315 121.317 119.914 0.148 0.000 2.483 177 V HA 0.713 4.835 4.120 0.003 0.000 0.295 177 V C -0.285 175.969 176.094 0.266 0.000 1.035 177 V CA -1.033 61.367 62.300 0.167 0.000 0.896 177 V CB 1.097 32.986 31.823 0.110 0.000 0.986 177 V HN 0.855 nan 8.190 nan 0.000 0.447 178 L N 3.514 124.895 121.223 0.263 0.000 2.325 178 L HA 0.701 5.042 4.340 0.003 0.000 0.279 178 L C -0.296 176.587 176.870 0.023 0.000 1.054 178 L CA 0.311 55.228 54.840 0.128 0.000 0.804 178 L CB 1.194 43.303 42.059 0.083 0.000 1.200 178 L HN 1.063 nan 8.230 nan 0.000 0.436 179 Q N 4.724 124.494 119.800 -0.050 0.000 2.429 179 Q HA 0.475 4.817 4.340 0.003 0.000 0.247 179 Q C -0.686 175.273 176.000 -0.069 0.000 0.915 179 Q CA 0.039 55.820 55.803 -0.036 0.000 0.971 179 Q CB 1.438 30.176 28.738 -0.000 0.000 1.468 179 Q HN 1.240 nan 8.270 nan 0.000 0.439 180 A N 2.910 125.685 122.820 -0.074 0.000 2.734 180 A HA -0.027 4.294 4.320 0.003 0.000 0.296 180 A C 0.851 178.345 177.584 -0.149 0.000 1.474 180 A CA 1.387 53.369 52.037 -0.090 0.000 0.735 180 A CB -2.259 16.704 19.000 -0.062 0.000 1.062 180 A HN 2.343 nan 8.150 nan 0.000 0.463 181 A N -2.396 120.304 122.820 -0.199 0.000 2.799 181 A HA -0.110 4.212 4.320 0.003 0.000 0.287 181 A C 0.259 177.635 177.584 -0.347 0.000 1.484 181 A CA 1.838 53.667 52.037 -0.346 0.000 0.813 181 A CB -1.913 16.847 19.000 -0.400 0.000 1.009 181 A HN 1.863 nan 8.150 nan 0.000 0.545 182 L N -1.826 119.259 121.223 -0.230 0.000 2.455 182 L HA 0.533 4.875 4.340 0.003 0.000 0.264 182 L C -0.308 176.428 176.870 -0.222 0.000 0.968 182 L CA -0.819 53.922 54.840 -0.165 0.000 0.827 182 L CB 1.977 43.986 42.059 -0.082 0.000 1.317 182 L HN 0.351 nan 8.230 nan 0.000 0.407 183 Y N 0.608 120.741 120.300 -0.279 0.000 2.376 183 Y HA 0.524 5.075 4.550 0.002 0.000 0.325 183 Y C 0.263 175.981 175.900 -0.304 0.000 1.199 183 Y CA -0.391 57.429 58.100 -0.468 0.000 1.206 183 Y CB 2.221 40.054 38.460 -1.045 0.000 1.229 183 Y HN 0.383 nan 8.280 nan 0.000 0.480 184 T N 4.326 118.990 114.554 0.183 0.000 3.237 184 T HA 0.484 4.835 4.350 0.003 0.000 0.319 184 T C -1.620 173.219 174.700 0.232 0.000 1.037 184 T CA -0.711 61.535 62.100 0.243 0.000 1.048 184 T CB 0.751 69.706 68.868 0.146 0.000 1.081 184 T HN 0.445 nan 8.240 nan 0.000 0.455 185 L N 0.457 121.833 121.223 0.255 0.000 2.415 185 L HA 1.030 5.372 4.340 0.003 0.000 0.256 185 L C -0.371 176.592 176.870 0.156 0.000 1.010 185 L CA -1.031 53.924 54.840 0.191 0.000 0.826 185 L CB 1.666 43.841 42.059 0.194 0.000 1.405 185 L HN 0.553 nan 8.230 nan 0.000 0.410 186 S N -0.298 115.515 115.700 0.188 0.000 2.600 186 S HA 0.867 5.339 4.470 0.003 0.000 0.300 186 S C -0.487 174.340 174.600 0.378 0.000 1.087 186 S CA -0.696 57.626 58.200 0.203 0.000 0.965 186 S CB 1.613 64.871 63.200 0.098 0.000 1.089 186 S HN 0.902 nan 8.310 nan 0.000 0.496 187 S N 0.811 116.718 115.700 0.344 0.000 2.561 187 S HA 0.667 5.139 4.470 0.003 0.000 0.303 187 S C -0.641 174.269 174.600 0.516 0.000 1.110 187 S CA -0.520 57.935 58.200 0.426 0.000 1.034 187 S CB 1.218 64.612 63.200 0.324 0.000 1.010 187 S HN 0.839 nan 8.310 nan 0.000 0.482 188 S N 3.261 119.220 115.700 0.432 0.000 2.525 188 S HA 0.783 5.255 4.470 0.003 0.000 0.290 188 S C -1.046 173.513 174.600 -0.068 0.000 1.152 188 S CA -0.513 57.808 58.200 0.201 0.000 1.072 188 S CB 1.360 64.672 63.200 0.187 0.000 1.027 188 S HN 0.907 nan 8.310 nan 0.000 0.500 189 V N 4.985 124.671 119.914 -0.380 0.000 2.610 189 V HA 0.427 4.549 4.120 0.003 0.000 0.288 189 V C -0.779 174.998 176.094 -0.528 0.000 1.055 189 V CA -0.280 61.619 62.300 -0.667 0.000 0.902 189 V CB 1.629 32.504 31.823 -1.580 0.000 1.030 189 V HN 1.016 nan 8.190 nan 0.000 0.448 190 T N 6.630 120.962 114.554 -0.370 0.000 2.771 190 T HA 0.652 5.004 4.350 0.003 0.000 0.291 190 T C -0.150 174.416 174.700 -0.223 0.000 0.954 190 T CA -0.092 61.843 62.100 -0.275 0.000 1.045 190 T CB 1.212 69.951 68.868 -0.215 0.000 0.917 190 T HN 1.113 nan 8.240 nan 0.000 0.484 191 V N 1.330 121.133 119.914 -0.185 0.000 3.102 191 V HA 0.757 4.878 4.120 0.003 0.000 0.312 191 V C -3.162 172.909 176.094 -0.039 0.000 1.135 191 V CA -3.532 58.704 62.300 -0.107 0.000 1.022 191 V CB 1.816 33.581 31.823 -0.097 0.000 1.056 191 V HN 0.423 nan 8.190 nan 0.000 0.436 192 P HA 0.201 nan 4.420 nan 0.000 0.271 192 P C 1.087 178.425 177.300 0.065 0.000 1.233 192 P CA 0.537 63.648 63.100 0.019 0.000 0.764 192 P CB 1.025 32.733 31.700 0.014 0.000 0.825 193 S N 2.629 118.373 115.700 0.073 0.000 2.381 193 S HA -0.268 4.203 4.470 0.003 0.000 0.230 193 S C 1.802 176.461 174.600 0.099 0.000 1.052 193 S CA 2.052 60.325 58.200 0.122 0.000 1.068 193 S CB -1.722 61.531 63.200 0.089 0.000 0.918 193 S HN 0.536 nan 8.310 nan 0.000 0.448 194 S N 0.820 116.551 115.700 0.053 0.000 2.537 194 S HA 0.042 4.514 4.470 0.003 0.000 0.240 194 S C 1.710 176.328 174.600 0.031 0.000 0.981 194 S CA 0.915 59.131 58.200 0.026 0.000 0.948 194 S CB -0.447 62.762 63.200 0.015 0.000 0.759 194 S HN 0.593 nan 8.310 nan 0.000 0.531 195 S N -0.736 115.003 115.700 0.065 0.000 2.483 195 S HA 0.135 4.606 4.470 0.003 0.000 0.221 195 S C 1.050 175.730 174.600 0.134 0.000 1.030 195 S CA 0.011 58.257 58.200 0.075 0.000 0.925 195 S CB -0.290 62.949 63.200 0.066 0.000 0.795 195 S HN 0.786 nan 8.310 nan 0.000 0.511 196 W N 2.793 124.081 121.300 -0.019 0.000 2.577 196 W HA 0.280 4.942 4.660 0.003 0.000 0.316 196 W C -1.735 174.784 176.519 0.000 0.000 1.112 196 W CA 1.011 58.348 57.345 -0.013 0.000 1.400 196 W CB -1.422 28.023 29.460 -0.024 0.000 1.220 196 W HN 0.097 nan 8.180 nan 0.000 0.469 197 P HA -0.328 nan 4.420 nan 0.000 0.222 197 P C 1.926 178.929 177.300 -0.495 0.000 1.157 197 P CA 3.719 66.159 63.100 -1.100 0.000 0.905 197 P CB -0.545 30.698 31.700 -0.761 0.000 0.792 198 S N -1.864 113.673 115.700 -0.272 0.000 2.400 198 S HA -0.135 4.337 4.470 0.003 0.000 0.232 198 S C 0.975 175.526 174.600 -0.082 0.000 1.025 198 S CA 0.948 59.066 58.200 -0.137 0.000 0.993 198 S CB -0.701 62.453 63.200 -0.078 0.000 0.808 198 S HN 0.259 nan 8.310 nan 0.000 0.478 199 E N -0.071 120.099 120.200 -0.051 0.000 2.568 199 E HA 0.475 4.827 4.350 0.003 0.000 0.242 199 E C -1.020 175.616 176.600 0.059 0.000 0.945 199 E CA -0.750 55.662 56.400 0.020 0.000 0.918 199 E CB 0.776 30.514 29.700 0.063 0.000 1.386 199 E HN -0.095 nan 8.360 nan 0.000 0.426 200 T N 1.030 115.650 114.554 0.110 0.000 2.788 200 T HA 0.312 4.664 4.350 0.003 0.000 0.296 200 T C -1.031 173.803 174.700 0.222 0.000 1.009 200 T CA -0.417 61.776 62.100 0.156 0.000 0.949 200 T CB 0.542 69.475 68.868 0.109 0.000 0.946 200 T HN 0.063 nan 8.240 nan 0.000 0.453 201 V N 5.437 125.547 119.914 0.327 0.000 2.304 201 V HA 0.366 4.488 4.120 0.003 0.000 0.269 201 V C 0.492 176.795 176.094 0.349 0.000 1.036 201 V CA -0.471 62.019 62.300 0.317 0.000 0.840 201 V CB 0.964 32.935 31.823 0.247 0.000 1.036 201 V HN 0.858 nan 8.190 nan 0.000 0.466 202 T N 4.137 118.887 114.554 0.327 0.000 2.855 202 T HA 0.401 4.752 4.350 0.003 0.000 0.281 202 T C -0.236 174.568 174.700 0.173 0.000 1.007 202 T CA -0.337 61.898 62.100 0.224 0.000 1.009 202 T CB 1.281 70.221 68.868 0.120 0.000 0.983 202 T HN 0.864 nan 8.240 nan 0.000 0.455 203 c N 4.168 122.674 118.600 -0.155 0.000 2.319 203 c HA 0.737 5.309 4.570 0.003 0.000 0.323 203 c C -0.628 173.188 174.090 -0.457 0.000 1.277 203 c CA -1.151 54.700 56.329 -0.798 0.000 1.517 203 c CB -1.064 40.640 42.510 -1.343 0.000 2.206 203 c HN 0.897 nan 8.230 nan 0.000 0.486 204 N N 4.030 122.474 118.700 -0.427 0.000 2.501 204 N HA 0.554 5.295 4.740 0.003 0.000 0.245 204 N C -0.769 174.589 175.510 -0.253 0.000 0.974 204 N CA -0.534 52.366 53.050 -0.250 0.000 0.941 204 N CB 1.585 39.981 38.487 -0.151 0.000 1.122 204 N HN 0.571 nan 8.380 nan 0.000 0.507 205 V N 0.443 120.227 119.914 -0.216 0.000 2.612 205 V HA 0.894 5.015 4.120 0.003 0.000 0.301 205 V C 0.146 176.153 176.094 -0.144 0.000 1.046 205 V CA -0.901 61.278 62.300 -0.201 0.000 0.946 205 V CB 1.278 32.976 31.823 -0.209 0.000 1.003 205 V HN 0.824 nan 8.190 nan 0.000 0.459 206 A N 2.271 125.006 122.820 -0.141 0.000 2.422 206 A HA 0.717 5.038 4.320 0.003 0.000 0.302 206 A C -1.074 176.455 177.584 -0.090 0.000 1.041 206 A CA -0.459 51.524 52.037 -0.090 0.000 0.708 206 A CB 1.383 20.336 19.000 -0.078 0.000 1.257 206 A HN 0.906 nan 8.150 nan 0.000 0.414 207 H N 4.036 123.030 119.070 -0.127 0.000 2.854 207 H HA 0.350 4.908 4.556 0.003 0.000 0.275 207 H C -2.489 172.810 175.328 -0.048 0.000 1.198 207 H CA -1.896 54.084 56.048 -0.113 0.000 1.489 207 H CB 1.699 31.394 29.762 -0.112 0.000 1.519 207 H HN 0.311 nan 8.280 nan 0.000 0.503 208 P HA -0.190 nan 4.420 nan 0.000 0.215 208 P C 1.377 178.768 177.300 0.152 0.000 1.163 208 P CA 2.385 65.522 63.100 0.062 0.000 0.894 208 P CB 0.261 31.951 31.700 -0.017 0.000 0.791 209 A N -0.384 122.575 122.820 0.231 0.000 1.851 209 A HA -0.250 4.072 4.320 0.003 0.000 0.216 209 A C 2.505 180.228 177.584 0.232 0.000 1.195 209 A CA 2.659 54.851 52.037 0.258 0.000 0.622 209 A CB -1.802 17.418 19.000 0.367 0.000 0.831 209 A HN 0.271 nan 8.150 nan 0.000 0.444 210 S N -0.741 115.117 115.700 0.264 0.000 2.537 210 S HA -0.051 4.420 4.470 0.003 0.000 0.240 210 S C 0.954 175.559 174.600 0.009 0.000 0.981 210 S CA 1.455 59.610 58.200 -0.076 0.000 0.948 210 S CB -0.728 62.142 63.200 -0.551 0.000 0.759 210 S HN 1.440 nan 8.310 nan 0.000 0.531 211 S N 0.644 116.395 115.700 0.085 0.000 3.641 211 S HA -0.156 4.316 4.470 0.003 0.000 0.346 211 S C 0.060 174.675 174.600 0.024 0.000 1.074 211 S CA 0.976 59.205 58.200 0.049 0.000 1.026 211 S CB -2.250 60.968 63.200 0.030 0.000 0.908 211 S HN 1.163 nan 8.310 nan 0.000 0.479 212 T N -1.079 113.493 114.554 0.029 0.000 2.916 212 T HA 0.777 5.129 4.350 0.003 0.000 0.292 212 T C -1.033 173.667 174.700 0.001 0.000 1.055 212 T CA -0.896 61.206 62.100 0.003 0.000 1.009 212 T CB 1.992 70.846 68.868 -0.023 0.000 1.118 212 T HN 0.373 nan 8.240 nan 0.000 0.497 213 K N 1.025 121.415 120.400 -0.017 0.000 2.553 213 K HA 0.652 4.974 4.320 0.003 0.000 0.250 213 K C -1.312 175.265 176.600 -0.038 0.000 0.953 213 K CA -0.972 55.296 56.287 -0.031 0.000 0.800 213 K CB 2.548 35.033 32.500 -0.026 0.000 1.243 213 K HN 0.780 nan 8.250 nan 0.000 0.435 214 V N -1.596 118.284 119.914 -0.057 0.000 2.888 214 V HA 0.564 4.686 4.120 0.003 0.000 0.309 214 V C -1.416 174.635 176.094 -0.071 0.000 1.114 214 V CA -0.830 61.438 62.300 -0.053 0.000 0.940 214 V CB 2.355 34.147 31.823 -0.052 0.000 1.021 214 V HN 0.675 nan 8.190 nan 0.000 0.426 215 D N 2.809 123.179 120.400 -0.050 0.000 2.453 215 D HA 0.384 5.026 4.640 0.003 0.000 0.238 215 D C -0.827 175.456 176.300 -0.028 0.000 1.088 215 D CA -0.378 53.590 54.000 -0.054 0.000 0.854 215 D CB 2.345 43.128 40.800 -0.028 0.000 1.076 215 D HN 0.624 nan 8.370 nan 0.000 0.533 216 K N 2.004 122.376 120.400 -0.047 0.000 2.234 216 K HA 0.161 4.482 4.320 0.003 0.000 0.277 216 K C -0.397 176.230 176.600 0.046 0.000 1.038 216 K CA -0.593 55.697 56.287 0.005 0.000 0.888 216 K CB 0.875 33.377 32.500 0.003 0.000 1.091 216 K HN 0.075 nan 8.250 nan 0.000 0.467 217 K N 6.157 126.607 120.400 0.084 0.000 2.284 217 K HA 0.199 4.521 4.320 0.003 0.000 0.287 217 K C -0.323 176.385 176.600 0.179 0.000 1.081 217 K CA -0.528 55.838 56.287 0.132 0.000 0.910 217 K CB 0.389 32.956 32.500 0.111 0.000 1.088 217 K HN 0.567 nan 8.250 nan 0.000 0.478 218 I N 6.878 127.595 120.570 0.245 0.000 2.483 218 I HA -0.009 4.163 4.170 0.003 0.000 0.291 218 I C 0.316 176.676 176.117 0.405 0.000 1.112 218 I CA -0.027 61.440 61.300 0.278 0.000 1.350 218 I CB -0.243 37.894 38.000 0.227 0.000 1.419 218 I HN 0.339 nan 8.210 nan 0.000 0.523 219 V N 6.818 126.925 119.914 0.322 0.000 2.667 219 V HA 0.659 4.781 4.120 0.003 0.000 0.308 219 V C -2.229 174.072 176.094 0.345 0.000 1.048 219 V CA -2.040 60.442 62.300 0.303 0.000 0.928 219 V CB 1.375 33.292 31.823 0.157 0.000 1.004 219 V HN 0.550 nan 8.190 nan 0.000 0.444 220 P HA 0.070 nan 4.420 nan 0.000 0.266 220 P C -0.400 177.001 177.300 0.169 0.000 1.193 220 P CA -0.034 63.222 63.100 0.261 0.000 0.770 220 P CB 0.498 32.184 31.700 -0.023 0.000 0.836 221 R N 1.457 122.060 120.500 0.171 0.000 2.489 221 R HA 0.321 4.663 4.340 0.003 0.000 0.287 221 R C 0.832 177.173 176.300 0.068 0.000 1.053 221 R CA -0.116 56.047 56.100 0.105 0.000 1.036 221 R CB 0.551 30.908 30.300 0.094 0.000 0.966 221 R HN 0.613 nan 8.270 nan 0.000 0.432 222 A N 0.000 122.849 122.820 0.048 0.000 2.254 222 A HA 0.000 4.322 4.320 0.003 0.000 0.244 222 A CA 0.000 52.054 52.037 0.029 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