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 2ht4_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 0.000 176.087 176.094 -0.011 0.000 1.182 2 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 2 V CB 0.000 31.679 31.823 -0.241 0.000 1.184 3 R N 4.023 124.554 120.500 0.052 0.000 2.502 3 R HA 0.656 5.001 4.340 0.008 0.000 0.298 3 R C -1.316 175.041 176.300 0.095 0.000 1.018 3 R CA -0.742 55.393 56.100 0.058 0.000 0.899 3 R CB 2.397 32.734 30.300 0.062 0.000 1.181 3 R HN 0.788 nan 8.270 nan 0.000 0.444 4 L N 4.908 126.171 121.223 0.066 0.000 2.261 4 L HA 0.365 4.710 4.340 0.008 0.000 0.289 4 L C -0.521 176.405 176.870 0.094 0.000 1.059 4 L CA -0.504 54.386 54.840 0.085 0.000 0.816 4 L CB 1.039 43.130 42.059 0.053 0.000 1.191 4 L HN 0.340 nan 8.230 nan 0.000 0.431 5 L N 6.092 127.368 121.223 0.089 0.000 2.325 5 L HA 0.534 4.878 4.340 0.008 0.000 0.281 5 L C -0.599 176.330 176.870 0.100 0.000 1.004 5 L CA -0.240 54.654 54.840 0.091 0.000 0.823 5 L CB 1.770 43.872 42.059 0.072 0.000 1.236 5 L HN 0.622 nan 8.230 nan 0.000 0.415 6 E N 3.461 123.743 120.200 0.137 0.000 2.238 6 E HA 0.621 4.976 4.350 0.008 0.000 0.267 6 E C -1.334 175.366 176.600 0.168 0.000 0.887 6 E CA -0.548 55.966 56.400 0.190 0.000 0.769 6 E CB 2.315 32.194 29.700 0.299 0.000 1.187 6 E HN 0.557 nan 8.360 nan 0.000 0.416 7 S N 0.156 115.955 115.700 0.165 0.000 2.732 7 S HA 0.767 5.242 4.470 0.008 0.000 0.293 7 S C 0.622 175.283 174.600 0.103 0.000 1.159 7 S CA -0.116 58.153 58.200 0.114 0.000 0.847 7 S CB 1.397 64.649 63.200 0.086 0.000 1.169 7 S HN 1.347 nan 8.310 nan 0.000 0.501 8 G N -0.826 108.012 108.800 0.063 0.000 2.163 8 G HA2 0.114 4.078 3.960 0.008 0.000 0.213 8 G HA3 0.114 4.078 3.960 0.008 0.000 0.213 8 G C 0.456 175.358 174.900 0.003 0.000 0.991 8 G CA -0.040 45.081 45.100 0.036 0.000 0.653 8 G HN 1.403 nan 8.290 nan 0.000 0.518 9 G N -1.038 107.770 108.800 0.012 0.000 2.434 9 G HA2 0.910 4.875 3.960 0.008 0.000 0.330 9 G HA3 0.910 4.875 3.960 0.008 0.000 0.330 9 G C 0.504 175.412 174.900 0.013 0.000 1.155 9 G CA 0.583 45.686 45.100 0.004 0.000 0.917 9 G HN 1.519 nan 8.290 nan 0.000 0.493 10 G N -0.894 107.917 108.800 0.018 0.000 2.609 10 G HA2 0.391 4.356 3.960 0.008 0.000 0.082 10 G HA3 0.391 4.356 3.960 0.008 0.000 0.082 10 G C -1.600 173.322 174.900 0.037 0.000 1.075 10 G CA -0.440 44.672 45.100 0.019 0.000 1.172 10 G HN 1.019 nan 8.290 nan 0.000 0.532 11 L N 1.834 123.089 121.223 0.052 0.000 2.264 11 L HA 0.723 5.067 4.340 0.008 0.000 0.289 11 L C 0.099 177.015 176.870 0.077 0.000 1.044 11 L CA -0.879 54.017 54.840 0.093 0.000 0.807 11 L CB 1.138 43.281 42.059 0.141 0.000 1.192 11 L HN 0.908 nan 8.230 nan 0.000 0.425 12 V N 2.298 122.258 119.914 0.077 0.000 2.656 12 V HA 0.581 4.705 4.120 0.008 0.000 0.307 12 V C -0.388 175.740 176.094 0.058 0.000 1.051 12 V CA -0.954 61.377 62.300 0.051 0.000 0.893 12 V CB 1.505 33.342 31.823 0.024 0.000 0.999 12 V HN 0.770 nan 8.190 nan 0.000 0.426 13 Q N 3.329 123.153 119.800 0.039 0.000 2.352 13 Q HA 0.342 4.687 4.340 0.008 0.000 0.260 13 Q C -2.373 173.637 176.000 0.018 0.000 0.976 13 Q CA -1.457 54.363 55.803 0.029 0.000 0.881 13 Q CB 0.461 29.207 28.738 0.013 0.000 1.235 13 Q HN 0.552 nan 8.270 nan 0.000 0.419 14 P HA -0.111 nan 4.420 nan 0.000 0.270 14 P C 0.669 177.966 177.300 -0.006 0.000 1.221 14 P CA 0.812 63.916 63.100 0.007 0.000 0.788 14 P CB 0.244 31.948 31.700 0.006 0.000 0.904 15 G N 0.032 108.823 108.800 -0.015 0.000 2.216 15 G HA2 -0.261 3.703 3.960 0.008 0.000 0.269 15 G HA3 -0.261 3.703 3.960 0.008 0.000 0.269 15 G C 0.811 175.693 174.900 -0.031 0.000 0.981 15 G CA 0.610 45.694 45.100 -0.026 0.000 0.658 15 G HN 0.875 nan 8.290 nan 0.000 0.539 16 G N -0.644 108.141 108.800 -0.025 0.000 2.624 16 G HA2 0.731 4.695 3.960 0.008 0.000 0.217 16 G HA3 0.731 4.695 3.960 0.008 0.000 0.217 16 G C 0.312 175.186 174.900 -0.043 0.000 1.506 16 G CA 1.052 46.135 45.100 -0.028 0.000 1.072 16 G HN 1.997 nan 8.290 nan 0.000 0.568 17 S N -1.657 114.018 115.700 -0.043 0.000 2.580 17 S HA 0.525 5.000 4.470 0.008 0.000 0.281 17 S C -1.049 173.516 174.600 -0.057 0.000 1.129 17 S CA -0.435 57.729 58.200 -0.060 0.000 0.862 17 S CB 0.788 63.945 63.200 -0.073 0.000 1.090 17 S HN 1.635 nan 8.310 nan 0.000 0.451 18 L N -0.650 120.528 121.223 -0.076 0.000 2.469 18 L HA 0.813 5.158 4.340 0.008 0.000 0.256 18 L C -1.370 175.439 176.870 -0.101 0.000 1.006 18 L CA -1.002 53.792 54.840 -0.076 0.000 0.832 18 L CB 2.162 44.178 42.059 -0.072 0.000 1.421 18 L HN 0.880 nan 8.230 nan 0.000 0.410 19 K N 2.475 122.829 120.400 -0.077 0.000 2.425 19 K HA 0.603 4.927 4.320 0.008 0.000 0.259 19 K C -1.467 175.109 176.600 -0.040 0.000 0.978 19 K CA -0.562 55.688 56.287 -0.062 0.000 0.883 19 K CB 1.331 33.811 32.500 -0.034 0.000 1.110 19 K HN 0.698 nan 8.250 nan 0.000 0.436 20 L N 2.574 123.723 121.223 -0.124 0.000 2.305 20 L HA 0.285 4.630 4.340 0.008 0.000 0.281 20 L C 0.013 176.965 176.870 0.137 0.000 1.085 20 L CA -0.471 54.303 54.840 -0.109 0.000 0.813 20 L CB 1.700 43.497 42.059 -0.437 0.000 1.157 20 L HN 0.539 nan 8.230 nan 0.000 0.436 21 S N 2.032 117.874 115.700 0.236 0.000 2.474 21 S HA 0.295 4.770 4.470 0.008 0.000 0.321 21 S C -0.693 174.052 174.600 0.243 0.000 1.080 21 S CA -0.530 57.822 58.200 0.253 0.000 1.106 21 S CB 1.121 64.458 63.200 0.228 0.000 0.984 21 S HN 0.693 nan 8.310 nan 0.000 0.464 22 c N 4.914 123.617 118.600 0.172 0.000 2.303 22 c HA 0.853 5.428 4.570 0.008 0.000 0.326 22 c C 0.149 174.202 174.090 -0.061 0.000 1.285 22 c CA -0.487 55.876 56.329 0.057 0.000 1.675 22 c CB -0.944 41.485 42.510 -0.136 0.000 2.289 22 c HN 0.887 nan 8.230 nan 0.000 0.512 23 A N 5.254 128.065 122.820 -0.015 0.000 2.310 23 A HA 0.773 5.098 4.320 0.008 0.000 0.304 23 A C -0.000 177.590 177.584 0.010 0.000 1.231 23 A CA -0.140 51.867 52.037 -0.051 0.000 0.799 23 A CB 0.637 19.616 19.000 -0.036 0.000 1.162 23 A HN 1.649 nan 8.150 nan 0.000 0.486 24 A N 2.481 125.309 122.820 0.014 0.000 2.363 24 A HA 0.705 5.029 4.320 0.008 0.000 0.270 24 A C 0.728 178.383 177.584 0.118 0.000 1.121 24 A CA 0.349 52.491 52.037 0.175 0.000 0.800 24 A CB 0.118 19.346 19.000 0.381 0.000 1.052 24 A HN 1.814 nan 8.150 nan 0.000 0.493 25 S N 1.009 116.829 115.700 0.201 0.000 2.806 25 S HA 0.728 5.203 4.470 0.008 0.000 0.315 25 S C 0.787 175.556 174.600 0.282 0.000 1.127 25 S CA -0.053 58.241 58.200 0.157 0.000 0.918 25 S CB 0.827 64.085 63.200 0.096 0.000 1.240 25 S HN 2.474 nan 8.310 nan 0.000 0.552 26 G N 0.440 109.355 108.800 0.191 0.000 2.361 26 G HA2 -0.060 3.904 3.960 0.008 0.000 0.294 26 G HA3 -0.060 3.904 3.960 0.008 0.000 0.294 26 G C -0.164 174.961 174.900 0.374 0.000 1.004 26 G CA 1.153 46.377 45.100 0.207 0.000 0.870 26 G HN 1.995 nan 8.290 nan 0.000 0.510 27 F N -3.129 116.847 119.950 0.043 0.000 2.878 27 F HA 0.538 5.069 4.527 0.007 0.000 0.322 27 F C -1.023 174.848 175.800 0.118 0.000 1.154 27 F CA -1.998 56.042 58.000 0.068 0.000 0.896 27 F CB 0.388 39.412 39.000 0.040 0.000 1.313 27 F HN 0.085 nan 8.300 nan 0.000 0.451 28 D N 1.318 121.715 120.400 -0.005 0.000 2.339 28 D HA 0.095 4.740 4.640 0.008 0.000 0.256 28 D C 0.404 176.523 176.300 -0.301 0.000 1.214 28 D CA 0.126 54.070 54.000 -0.094 0.000 0.877 28 D CB 0.401 41.241 40.800 0.067 0.000 1.111 28 D HN 0.625 nan 8.370 nan 0.000 0.478 29 Y N 3.376 123.374 120.300 -0.502 0.000 2.314 29 Y HA 0.015 4.568 4.550 0.006 0.000 0.293 29 Y C 1.274 177.125 175.900 -0.082 0.000 1.129 29 Y CA 0.652 58.444 58.100 -0.513 0.000 1.201 29 Y CB 0.163 38.388 38.460 -0.391 0.000 0.999 29 Y HN 0.331 nan 8.280 nan 0.000 0.541 30 S N -0.295 115.428 115.700 0.037 0.000 2.602 30 S HA 0.170 4.645 4.470 0.008 0.000 0.257 30 S C 0.648 175.275 174.600 0.044 0.000 1.250 30 S CA 0.062 58.272 58.200 0.017 0.000 0.986 30 S CB 0.480 63.697 63.200 0.029 0.000 1.040 30 S HN 0.472 nan 8.310 nan 0.000 0.562 31 R N -1.710 118.784 120.500 -0.011 0.000 4.037 31 R HA -0.205 4.140 4.340 0.008 0.000 0.418 31 R C -0.777 175.507 176.300 -0.027 0.000 0.701 31 R CA 1.749 57.815 56.100 -0.057 0.000 1.660 31 R CB -1.808 28.406 30.300 -0.142 0.000 2.238 31 R HN 0.674 nan 8.270 nan 0.000 0.429 32 Y N -0.293 120.062 120.300 0.092 0.000 2.331 32 Y HA 0.269 4.823 4.550 0.007 0.000 0.338 32 Y C 0.470 176.422 175.900 0.087 0.000 0.992 32 Y CA -1.161 57.058 58.100 0.198 0.000 1.121 32 Y CB 0.808 39.381 38.460 0.188 0.000 1.184 32 Y HN -0.071 nan 8.280 nan 0.000 0.469 33 W N 4.600 126.016 121.300 0.195 0.000 2.181 33 W HA 0.251 4.915 4.660 0.007 0.000 0.335 33 W C -0.384 176.143 176.519 0.013 0.000 1.310 33 W CA -0.362 57.000 57.345 0.028 0.000 1.226 33 W CB 0.224 29.624 29.460 -0.099 0.000 1.155 33 W HN 0.190 nan 8.180 nan 0.000 0.565 34 M N 2.105 121.798 119.600 0.155 0.000 2.598 34 M HA 0.433 4.918 4.480 0.008 0.000 0.317 34 M C -0.348 176.000 176.300 0.081 0.000 1.179 34 M CA -1.124 54.198 55.300 0.037 0.000 0.936 34 M CB 1.756 34.311 32.600 -0.075 0.000 1.713 34 M HN 0.311 nan 8.290 nan 0.000 0.460 35 S N 0.527 116.232 115.700 0.009 0.000 2.569 35 S HA 0.765 5.240 4.470 0.008 0.000 0.280 35 S C -2.110 172.451 174.600 -0.066 0.000 1.111 35 S CA -0.542 57.740 58.200 0.136 0.000 0.887 35 S CB 1.172 64.634 63.200 0.437 0.000 1.095 35 S HN 0.561 nan 8.310 nan 0.000 0.476 36 W N 1.787 123.154 121.300 0.112 0.000 2.529 36 W HA 0.708 5.372 4.660 0.006 0.000 0.321 36 W C -0.870 175.686 176.519 0.062 0.000 1.047 36 W CA -0.537 56.863 57.345 0.090 0.000 1.216 36 W CB 1.529 31.011 29.460 0.038 0.000 1.357 36 W HN 0.321 nan 8.180 nan 0.000 0.489 37 V N 4.114 124.278 119.914 0.416 0.000 2.709 37 V HA 0.580 4.705 4.120 0.008 0.000 0.308 37 V C -0.341 175.970 176.094 0.361 0.000 1.062 37 V CA -1.275 61.220 62.300 0.324 0.000 0.901 37 V CB 1.953 33.928 31.823 0.252 0.000 1.003 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 R N 3.691 124.277 120.500 0.143 0.000 2.740 38 R HA 0.766 5.110 4.340 0.008 0.000 0.282 38 R C -0.994 175.266 176.300 -0.068 0.000 0.969 38 R CA -0.830 55.190 56.100 -0.133 0.000 0.918 38 R CB 2.243 32.163 30.300 -0.633 0.000 1.175 38 R HN 0.648 nan 8.270 nan 0.000 0.464 39 Q N 2.365 122.090 119.800 -0.126 0.000 2.347 39 Q HA 0.427 4.771 4.340 0.008 0.000 0.265 39 Q C -1.410 174.533 176.000 -0.094 0.000 1.024 39 Q CA -0.618 55.162 55.803 -0.038 0.000 0.731 39 Q CB 2.027 30.805 28.738 0.066 0.000 1.245 39 Q HN 0.833 nan 8.270 nan 0.000 0.472 40 A N 5.648 128.430 122.820 -0.063 0.000 2.347 40 A HA 0.459 4.784 4.320 0.008 0.000 0.287 40 A C -2.176 175.398 177.584 -0.018 0.000 1.199 40 A CA -1.271 50.737 52.037 -0.048 0.000 0.851 40 A CB -0.100 18.889 19.000 -0.018 0.000 1.118 40 A HN 0.608 nan 8.150 nan 0.000 0.525 41 P HA -0.148 nan 4.420 nan 0.000 0.255 41 P C 0.938 178.243 177.300 0.008 0.000 1.104 41 P CA 2.406 65.505 63.100 -0.002 0.000 0.764 41 P CB -0.171 31.538 31.700 0.015 0.000 0.682 42 G N 2.220 111.023 108.800 0.005 0.000 2.334 42 G HA2 -0.268 3.696 3.960 0.008 0.000 0.279 42 G HA3 -0.268 3.696 3.960 0.008 0.000 0.279 42 G C -0.011 174.894 174.900 0.010 0.000 0.918 42 G CA 0.585 45.690 45.100 0.008 0.000 1.314 42 G HN 0.684 nan 8.290 nan 0.000 0.463 43 K N -1.176 119.228 120.400 0.007 0.000 2.670 43 K HA 0.543 4.868 4.320 0.008 0.000 0.289 43 K C 0.801 177.409 176.600 0.013 0.000 1.045 43 K CA -0.553 55.741 56.287 0.012 0.000 0.834 43 K CB 0.695 33.205 32.500 0.015 0.000 1.531 43 K HN 0.646 nan 8.250 nan 0.000 0.376 44 G N 1.008 109.820 108.800 0.021 0.000 2.559 44 G HA2 0.186 4.151 3.960 0.008 0.000 0.235 44 G HA3 0.186 4.151 3.960 0.008 0.000 0.235 44 G C -0.228 174.695 174.900 0.038 0.000 1.266 44 G CA -0.242 44.876 45.100 0.028 0.000 0.847 44 G HN 0.318 nan 8.290 nan 0.000 0.583 45 L N 1.837 123.088 121.223 0.045 0.000 2.313 45 L HA 0.301 4.645 4.340 0.008 0.000 0.282 45 L C 0.208 177.140 176.870 0.104 0.000 1.092 45 L CA -0.348 54.539 54.840 0.077 0.000 0.831 45 L CB 0.773 42.870 42.059 0.063 0.000 1.159 45 L HN 0.286 nan 8.230 nan 0.000 0.442 46 K N 3.265 123.736 120.400 0.118 0.000 2.270 46 K HA 0.246 4.570 4.320 0.008 0.000 0.255 46 K C -1.130 175.594 176.600 0.207 0.000 0.936 46 K CA -0.581 55.797 56.287 0.152 0.000 0.809 46 K CB 2.407 34.972 32.500 0.110 0.000 1.131 46 K HN 0.466 nan 8.250 nan 0.000 0.427 47 W N 5.483 126.825 121.300 0.071 0.000 2.338 47 W HA 0.202 4.866 4.660 0.006 0.000 0.307 47 W C 0.360 176.932 176.519 0.089 0.000 1.167 47 W CA -0.634 56.771 57.345 0.099 0.000 1.208 47 W CB 0.481 30.039 29.460 0.163 0.000 1.228 47 W HN 0.476 nan 8.180 nan 0.000 0.499 48 I N 4.601 124.859 120.570 -0.519 0.000 2.270 48 I HA 0.287 4.462 4.170 0.008 0.000 0.239 48 I C 1.345 176.762 176.117 -1.166 0.000 1.080 48 I CA 1.444 62.311 61.300 -0.722 0.000 1.383 48 I CB -1.591 36.060 38.000 -0.583 0.000 1.097 48 I HN 0.609 nan 8.210 nan 0.000 0.420 49 G N 0.530 108.441 108.800 -1.481 0.000 2.349 49 G HA2 0.414 4.378 3.960 0.008 0.000 0.294 49 G HA3 0.414 4.378 3.960 0.008 0.000 0.294 49 G C -1.488 173.303 174.900 -0.180 0.000 1.380 49 G CA -0.445 43.942 45.100 -1.190 0.000 0.811 49 G HN 0.259 nan 8.290 nan 0.000 0.519 50 E N -1.485 118.825 120.200 0.183 0.000 2.410 50 E HA 0.773 5.127 4.350 0.008 0.000 0.269 50 E C -1.885 174.817 176.600 0.170 0.000 0.937 50 E CA -0.984 55.604 56.400 0.315 0.000 0.793 50 E CB 2.836 32.812 29.700 0.461 0.000 1.314 50 E HN 0.764 nan 8.360 nan 0.000 0.447 51 I N 2.342 123.024 120.570 0.186 0.000 2.644 51 I HA 0.266 4.440 4.170 0.008 0.000 0.291 51 I C -1.664 174.339 176.117 -0.189 0.000 1.180 51 I CA -0.983 60.327 61.300 0.017 0.000 1.040 51 I CB 1.636 39.651 38.000 0.025 0.000 1.255 51 I HN 0.768 nan 8.210 nan 0.000 0.422 52 N N 7.950 126.231 118.700 -0.698 0.000 2.445 52 N HA 0.533 5.278 4.740 0.008 0.000 0.264 52 N C -2.477 172.672 175.510 -0.602 0.000 1.227 52 N CA -1.636 50.647 53.050 -1.279 0.000 0.963 52 N CB 0.009 37.301 38.487 -1.993 0.000 1.188 52 N HN 0.301 nan 8.380 nan 0.000 0.491 53 P HA -0.088 nan 4.420 nan 0.000 0.218 53 P C 0.826 178.033 177.300 -0.156 0.000 1.149 53 P CA 0.975 63.935 63.100 -0.233 0.000 0.817 53 P CB 0.013 31.613 31.700 -0.168 0.000 0.785 54 V N -3.499 116.297 119.914 -0.196 0.000 3.623 54 V HA 0.064 4.188 4.120 0.008 0.000 0.274 54 V C 0.840 176.862 176.094 -0.120 0.000 1.244 54 V CA 0.507 62.731 62.300 -0.127 0.000 1.182 54 V CB -1.924 29.828 31.823 -0.118 0.000 0.925 54 V HN 0.064 nan 8.190 nan 0.000 0.462 55 S N 0.696 116.308 115.700 -0.147 0.000 3.270 55 S HA -0.266 4.209 4.470 0.008 0.000 0.330 55 S C 1.580 176.122 174.600 -0.098 0.000 1.222 55 S CA 1.390 59.527 58.200 -0.104 0.000 0.971 55 S CB -1.759 61.426 63.200 -0.025 0.000 1.007 55 S HN 1.166 nan 8.310 nan 0.000 0.614 56 S N -1.459 114.160 115.700 -0.135 0.000 2.527 56 S HA 0.251 4.726 4.470 0.008 0.000 0.222 56 S C 0.558 175.110 174.600 -0.080 0.000 0.985 56 S CA 0.252 58.399 58.200 -0.090 0.000 0.921 56 S CB 0.387 63.536 63.200 -0.086 0.000 0.772 56 S HN 0.400 nan 8.310 nan 0.000 0.529 57 T N 1.890 116.366 114.554 -0.129 0.000 2.928 57 T HA 0.644 4.999 4.350 0.008 0.000 0.296 57 T C -1.218 173.443 174.700 -0.064 0.000 1.000 57 T CA -0.453 61.609 62.100 -0.062 0.000 0.989 57 T CB 1.243 70.117 68.868 0.009 0.000 1.005 57 T HN 0.229 nan 8.240 nan 0.000 0.442 58 I N 4.184 124.729 120.570 -0.042 0.000 2.468 58 I HA 0.411 4.585 4.170 0.008 0.000 0.285 58 I C -0.588 175.390 176.117 -0.231 0.000 1.039 58 I CA -0.865 60.356 61.300 -0.133 0.000 1.074 58 I CB 1.729 39.639 38.000 -0.150 0.000 1.228 58 I HN 0.420 nan 8.210 nan 0.000 0.436 59 N N 5.947 124.521 118.700 -0.211 0.000 2.361 59 N HA 0.544 5.289 4.740 0.008 0.000 0.302 59 N C -1.437 173.864 175.510 -0.348 0.000 1.074 59 N CA -0.561 52.419 53.050 -0.118 0.000 0.850 59 N CB 2.310 40.915 38.487 0.197 0.000 1.228 59 N HN 0.377 nan 8.380 nan 0.000 0.491 60 Y N -0.754 119.601 120.300 0.091 0.000 2.524 60 Y HA 0.271 4.823 4.550 0.003 0.000 0.344 60 Y C 1.134 177.032 175.900 -0.003 0.000 1.012 60 Y CA -0.960 57.074 58.100 -0.111 0.000 1.068 60 Y CB 1.437 39.914 38.460 0.029 0.000 1.249 60 Y HN 0.310 nan 8.280 nan 0.000 0.468 61 T N 2.837 117.406 114.554 0.026 0.000 2.903 61 T HA 0.118 4.473 4.350 0.008 0.000 0.314 61 T C -2.443 172.411 174.700 0.256 0.000 1.078 61 T CA -1.182 61.070 62.100 0.253 0.000 1.114 61 T CB 0.079 69.055 68.868 0.180 0.000 0.987 61 T HN 0.292 nan 8.240 nan 0.000 0.548 62 P HA 0.057 nan 4.420 nan 0.000 0.227 62 P C -0.899 176.502 177.300 0.168 0.000 1.036 62 P CA 0.497 63.706 63.100 0.181 0.000 1.080 62 P CB -0.468 31.325 31.700 0.155 0.000 1.046 63 S N 2.440 118.235 115.700 0.159 0.000 2.565 63 S HA 0.549 5.023 4.470 0.008 0.000 0.269 63 S C -0.396 174.229 174.600 0.042 0.000 1.153 63 S CA -1.187 57.094 58.200 0.135 0.000 0.835 63 S CB 0.644 64.013 63.200 0.282 0.000 1.122 63 S HN 0.218 nan 8.310 nan 0.000 0.462 64 L N 1.152 122.355 121.223 -0.034 0.000 2.543 64 L HA 0.334 4.678 4.340 0.008 0.000 0.285 64 L C 1.548 178.351 176.870 -0.113 0.000 1.236 64 L CA -0.717 54.077 54.840 -0.077 0.000 0.871 64 L CB -0.297 41.699 42.059 -0.105 0.000 1.121 64 L HN 0.881 nan 8.230 nan 0.000 0.501 65 K N 0.463 120.818 120.400 -0.075 0.000 2.148 65 K HA -0.250 4.074 4.320 0.008 0.000 0.213 65 K C 0.765 177.296 176.600 -0.114 0.000 1.050 65 K CA 2.354 58.601 56.287 -0.067 0.000 0.932 65 K CB -0.113 32.360 32.500 -0.045 0.000 0.717 65 K HN 0.781 nan 8.250 nan 0.000 0.462 66 D N -1.300 119.002 120.400 -0.164 0.000 2.692 66 D HA 0.065 4.709 4.640 0.008 0.000 0.290 66 D C 0.554 176.676 176.300 -0.298 0.000 1.455 66 D CA 0.013 53.894 54.000 -0.197 0.000 0.796 66 D CB 0.532 41.255 40.800 -0.129 0.000 1.131 66 D HN -0.102 nan 8.370 nan 0.000 0.467 67 K N -0.376 119.766 120.400 -0.430 0.000 2.097 67 K HA 0.023 4.348 4.320 0.008 0.000 0.206 67 K C -0.156 175.877 176.600 -0.945 0.000 1.049 67 K CA 1.088 56.934 56.287 -0.734 0.000 0.933 67 K CB 0.063 31.988 32.500 -0.958 0.000 0.717 67 K HN 0.036 nan 8.250 nan 0.000 0.442 68 F N -0.398 119.341 119.950 -0.351 0.000 2.556 68 F HA 0.425 4.955 4.527 0.006 0.000 0.314 68 F C -0.804 174.709 175.800 -0.479 0.000 1.106 68 F CA -1.287 56.482 58.000 -0.385 0.000 0.911 68 F CB 1.527 40.312 39.000 -0.358 0.000 1.190 68 F HN -0.360 nan 8.300 nan 0.000 0.448 69 I N 4.395 124.966 120.570 0.003 0.000 2.537 69 I HA 0.312 4.487 4.170 0.008 0.000 0.276 69 I C -0.385 175.886 176.117 0.258 0.000 1.063 69 I CA -0.306 61.061 61.300 0.111 0.000 1.144 69 I CB 0.739 38.767 38.000 0.046 0.000 1.252 69 I HN 0.404 nan 8.210 nan 0.000 0.480 70 I N 4.686 125.551 120.570 0.493 0.000 2.575 70 I HA 0.490 4.665 4.170 0.008 0.000 0.285 70 I C 0.619 176.924 176.117 0.314 0.000 1.085 70 I CA 0.185 61.729 61.300 0.407 0.000 1.403 70 I CB 0.811 39.059 38.000 0.412 0.000 1.409 70 I HN 0.684 nan 8.210 nan 0.000 0.557 71 S N 5.592 121.488 115.700 0.327 0.000 2.615 71 S HA 0.876 5.350 4.470 0.008 0.000 0.269 71 S C -0.862 173.951 174.600 0.356 0.000 1.161 71 S CA -1.127 57.239 58.200 0.277 0.000 0.817 71 S CB 2.524 65.862 63.200 0.231 0.000 1.131 71 S HN 0.828 nan 8.310 nan 0.000 0.467 72 R N -0.312 120.370 120.500 0.303 0.000 2.692 72 R HA 0.738 5.082 4.340 0.008 0.000 0.269 72 R C -2.385 174.068 176.300 0.255 0.000 1.030 72 R CA -0.691 55.593 56.100 0.307 0.000 0.882 72 R CB 1.270 31.732 30.300 0.270 0.000 1.250 72 R HN 0.602 nan 8.270 nan 0.000 0.465 73 D N 0.534 121.061 120.400 0.212 0.000 2.375 73 D HA 0.302 4.946 4.640 0.008 0.000 0.259 73 D C -0.279 176.015 176.300 -0.009 0.000 1.235 73 D CA -0.591 53.487 54.000 0.130 0.000 0.924 73 D CB 0.931 41.851 40.800 0.200 0.000 1.143 73 D HN 0.574 nan 8.370 nan 0.000 0.529 74 N N 2.076 120.805 118.700 0.048 0.000 2.348 74 N HA -0.152 4.592 4.740 0.008 0.000 0.185 74 N C 1.628 177.110 175.510 -0.047 0.000 1.019 74 N CA 0.933 54.005 53.050 0.037 0.000 0.880 74 N CB 0.024 38.593 38.487 0.137 0.000 0.965 74 N HN 0.532 nan 8.380 nan 0.000 0.437 75 A N 0.723 123.526 122.820 -0.028 0.000 1.930 75 A HA -0.063 4.262 4.320 0.008 0.000 0.217 75 A C 2.047 179.596 177.584 -0.058 0.000 1.175 75 A CA 1.251 53.270 52.037 -0.030 0.000 0.627 75 A CB -0.108 18.889 19.000 -0.005 0.000 0.815 75 A HN 0.202 nan 8.150 nan 0.000 0.443 76 K N -1.462 118.890 120.400 -0.081 0.000 2.354 76 K HA 0.107 4.432 4.320 0.008 0.000 0.194 76 K C -0.633 175.840 176.600 -0.211 0.000 1.038 76 K CA 0.397 56.630 56.287 -0.091 0.000 1.052 76 K CB 0.447 32.941 32.500 -0.011 0.000 0.861 76 K HN 0.270 nan 8.250 nan 0.000 0.535 77 D N 1.002 121.166 120.400 -0.394 0.000 2.739 77 D HA -0.111 4.534 4.640 0.008 0.000 0.240 77 D C -1.348 174.397 176.300 -0.924 0.000 1.114 77 D CA 1.090 54.611 54.000 -0.798 0.000 0.695 77 D CB -1.059 39.484 40.800 -0.429 0.000 1.078 77 D HN 0.092 nan 8.370 nan 0.000 0.434 78 T N 0.135 114.188 114.554 -0.835 0.000 2.952 78 T HA 0.576 4.931 4.350 0.008 0.000 0.305 78 T C -0.644 173.750 174.700 -0.510 0.000 1.064 78 T CA -0.697 61.058 62.100 -0.574 0.000 1.008 78 T CB 2.049 70.657 68.868 -0.434 0.000 1.078 78 T HN 0.113 nan 8.240 nan 0.000 0.459 79 L N 3.363 124.370 121.223 -0.361 0.000 2.322 79 L HA 0.704 5.049 4.340 0.008 0.000 0.279 79 L C -1.682 175.072 176.870 -0.194 0.000 1.036 79 L CA -0.493 54.277 54.840 -0.116 0.000 0.807 79 L CB 0.587 42.651 42.059 0.008 0.000 1.226 79 L HN 0.659 nan 8.230 nan 0.000 0.433 80 Y N 4.799 125.363 120.300 0.440 0.000 2.485 80 Y HA 0.683 5.237 4.550 0.007 0.000 0.345 80 Y C -0.826 175.282 175.900 0.348 0.000 0.998 80 Y CA -0.915 57.407 58.100 0.369 0.000 1.059 80 Y CB 2.031 40.597 38.460 0.177 0.000 1.234 80 Y HN 0.490 nan 8.280 nan 0.000 0.461 81 L N 3.055 124.329 121.223 0.085 0.000 2.409 81 L HA 0.503 4.847 4.340 0.008 0.000 0.272 81 L C -1.327 175.416 176.870 -0.212 0.000 0.980 81 L CA -0.809 53.852 54.840 -0.299 0.000 0.826 81 L CB 1.938 43.265 42.059 -1.220 0.000 1.268 81 L HN 0.668 nan 8.230 nan 0.000 0.407 82 Q N 5.324 125.072 119.800 -0.086 0.000 2.271 82 Q HA 0.656 5.000 4.340 0.008 0.000 0.258 82 Q C -1.133 174.818 176.000 -0.082 0.000 0.936 82 Q CA -0.392 55.357 55.803 -0.090 0.000 0.909 82 Q CB 2.458 31.164 28.738 -0.053 0.000 1.253 82 Q HN 0.602 nan 8.270 nan 0.000 0.440 83 I N 0.974 121.472 120.570 -0.120 0.000 2.404 83 I HA 0.402 4.577 4.170 0.008 0.000 0.293 83 I C -0.180 175.840 176.117 -0.162 0.000 0.992 83 I CA -0.471 60.746 61.300 -0.138 0.000 1.149 83 I CB 1.982 39.929 38.000 -0.088 0.000 1.315 83 I HN 0.447 nan 8.210 nan 0.000 0.446 84 S N 4.153 119.723 115.700 -0.216 0.000 2.648 84 S HA 0.439 4.913 4.470 0.008 0.000 0.305 84 S C -0.635 173.862 174.600 -0.171 0.000 1.094 84 S CA -0.817 57.282 58.200 -0.168 0.000 0.983 84 S CB 1.386 64.491 63.200 -0.157 0.000 1.101 84 S HN 0.568 nan 8.310 nan 0.000 0.514 85 K N 0.367 120.696 120.400 -0.119 0.000 3.730 85 K HA -0.122 4.202 4.320 0.008 0.000 0.276 85 K C -0.744 175.801 176.600 -0.092 0.000 0.904 85 K CA 0.129 56.357 56.287 -0.097 0.000 0.741 85 K CB -2.521 29.918 32.500 -0.102 0.000 1.542 85 K HN 0.411 nan 8.250 nan 0.000 0.446 86 V N 3.072 122.944 119.914 -0.070 0.000 2.324 86 V HA -0.069 4.055 4.120 0.008 0.000 0.244 86 V C 1.706 177.789 176.094 -0.018 0.000 1.144 86 V CA 0.262 62.534 62.300 -0.046 0.000 1.158 86 V CB -0.668 31.137 31.823 -0.031 0.000 1.254 86 V HN 0.458 nan 8.190 nan 0.000 0.492 87 R N 3.259 123.749 120.500 -0.017 0.000 2.896 87 R HA 0.236 4.581 4.340 0.008 0.000 0.258 87 R C 1.412 177.731 176.300 0.032 0.000 1.240 87 R CA 0.210 56.312 56.100 0.004 0.000 1.109 87 R CB 0.027 30.327 30.300 -0.000 0.000 1.081 87 R HN 0.484 nan 8.270 nan 0.000 0.562 88 S N -1.451 114.273 115.700 0.040 0.000 2.535 88 S HA 0.041 4.515 4.470 0.008 0.000 0.214 88 S C 0.835 175.476 174.600 0.068 0.000 0.980 88 S CA -0.083 58.151 58.200 0.058 0.000 0.907 88 S CB 0.225 63.457 63.200 0.053 0.000 0.790 88 S HN 0.658 nan 8.310 nan 0.000 0.510 89 E N 2.004 122.243 120.200 0.065 0.000 2.418 89 E HA 0.008 4.362 4.350 0.008 0.000 0.197 89 E C 0.542 177.204 176.600 0.104 0.000 1.026 89 E CA 0.753 57.197 56.400 0.074 0.000 0.862 89 E CB -0.161 29.580 29.700 0.070 0.000 0.799 89 E HN 0.583 nan 8.360 nan 0.000 0.518 90 D N 0.159 120.636 120.400 0.128 0.000 2.323 90 D HA -0.009 4.636 4.640 0.008 0.000 0.239 90 D C -0.266 176.164 176.300 0.216 0.000 1.129 90 D CA 0.360 54.487 54.000 0.212 0.000 0.865 90 D CB 0.092 41.009 40.800 0.195 0.000 0.913 90 D HN -0.043 nan 8.370 nan 0.000 0.517 91 T N 1.299 115.930 114.554 0.128 0.000 2.727 91 T HA 0.571 4.925 4.350 0.008 0.000 0.298 91 T C 0.031 174.751 174.700 0.034 0.000 0.942 91 T CA -0.283 61.880 62.100 0.104 0.000 0.997 91 T CB 1.045 69.966 68.868 0.088 0.000 0.917 91 T HN 0.150 nan 8.240 nan 0.000 0.487 92 A N 3.267 126.082 122.820 -0.007 0.000 2.567 92 A HA 0.626 4.951 4.320 0.008 0.000 0.291 92 A C -1.660 175.784 177.584 -0.233 0.000 1.048 92 A CA -0.883 51.039 52.037 -0.192 0.000 0.661 92 A CB 0.781 19.537 19.000 -0.406 0.000 1.288 92 A HN 0.630 nan 8.150 nan 0.000 0.424 93 L N 1.266 122.328 121.223 -0.269 0.000 2.361 93 L HA 0.550 4.894 4.340 0.008 0.000 0.278 93 L C -1.256 175.325 176.870 -0.481 0.000 1.113 93 L CA 0.342 54.994 54.840 -0.314 0.000 0.849 93 L CB -0.378 41.475 42.059 -0.342 0.000 1.155 93 L HN 0.523 nan 8.230 nan 0.000 0.452 94 Y N 5.014 125.200 120.300 -0.190 0.000 2.341 94 Y HA 0.484 5.038 4.550 0.008 0.000 0.337 94 Y C -0.852 175.080 175.900 0.054 0.000 1.014 94 Y CA -0.053 58.047 58.100 -0.001 0.000 1.111 94 Y CB 1.238 39.724 38.460 0.043 0.000 1.194 94 Y HN 0.421 nan 8.280 nan 0.000 0.462 95 Y N 2.071 122.695 120.300 0.540 0.000 2.361 95 Y HA 0.445 4.999 4.550 0.007 0.000 0.337 95 Y C 0.005 176.077 175.900 0.287 0.000 0.965 95 Y CA -1.732 56.618 58.100 0.418 0.000 1.091 95 Y CB 1.186 39.914 38.460 0.446 0.000 1.182 95 Y HN 0.744 nan 8.280 nan 0.000 0.450 96 c N 1.208 119.843 118.600 0.058 0.000 2.398 96 c HA 1.004 5.578 4.570 0.008 0.000 0.364 96 c C 0.131 174.118 174.090 -0.171 0.000 1.219 96 c CA -0.602 55.431 56.329 -0.494 0.000 2.312 96 c CB 0.100 42.038 42.510 -0.953 0.000 2.428 96 c HN 1.027 nan 8.230 nan 0.000 0.564 97 A N 3.031 125.704 122.820 -0.246 0.000 2.488 97 A HA 0.738 5.062 4.320 0.008 0.000 0.298 97 A C -0.463 177.021 177.584 -0.166 0.000 1.044 97 A CA -0.592 51.286 52.037 -0.265 0.000 0.693 97 A CB 1.010 19.672 19.000 -0.564 0.000 1.272 97 A HN 1.084 nan 8.150 nan 0.000 0.402 98 R N 3.168 123.567 120.500 -0.168 0.000 2.340 98 R HA 0.461 4.806 4.340 0.008 0.000 0.300 98 R C -1.341 174.954 176.300 -0.008 0.000 1.069 98 R CA -0.238 55.788 56.100 -0.124 0.000 0.984 98 R CB 0.233 30.314 30.300 -0.366 0.000 1.003 98 R HN 0.708 nan 8.270 nan 0.000 0.459 99 L N 5.279 126.599 121.223 0.163 0.000 2.292 99 L HA 0.368 4.713 4.340 0.008 0.000 0.284 99 L C -0.558 176.599 176.870 0.477 0.000 1.065 99 L CA -0.382 54.586 54.840 0.213 0.000 0.806 99 L CB 0.831 42.986 42.059 0.160 0.000 1.175 99 L HN 0.683 nan 8.230 nan 0.000 0.431 100 Y N 2.754 122.959 120.300 -0.158 0.000 3.175 100 Y HA 0.605 5.160 4.550 0.008 0.000 0.294 100 Y C -0.766 174.375 175.900 -1.265 0.000 1.750 100 Y CA -0.851 56.886 58.100 -0.605 0.000 1.054 100 Y CB 1.693 39.872 38.460 -0.468 0.000 1.465 100 Y HN 0.462 nan 8.280 nan 0.000 0.535 101 Y N -2.388 116.964 120.300 -1.578 0.000 2.852 101 Y HA 0.635 5.191 4.550 0.009 0.000 0.350 101 Y C -0.288 175.426 175.900 -0.311 0.000 1.272 101 Y CA -0.615 56.807 58.100 -1.129 0.000 1.086 101 Y CB 0.772 38.340 38.460 -1.488 0.000 1.408 101 Y HN 0.598 nan 8.280 nan 0.000 0.447 102 G N -0.465 108.282 108.800 -0.088 0.000 2.449 102 G HA2 0.078 4.043 3.960 0.008 0.000 0.192 102 G HA3 0.078 4.043 3.960 0.008 0.000 0.192 102 G C -0.090 174.874 174.900 0.106 0.000 1.776 102 G CA -0.107 44.939 45.100 -0.090 0.000 0.699 102 G HN 0.561 nan 8.290 nan 0.000 0.745 103 Y N 1.907 122.231 120.300 0.041 0.000 2.680 103 Y HA 0.235 4.790 4.550 0.007 0.000 0.303 103 Y C 2.244 178.084 175.900 -0.099 0.000 1.166 103 Y CA 0.158 58.264 58.100 0.011 0.000 1.344 103 Y CB -0.413 38.096 38.460 0.083 0.000 1.002 103 Y HN 0.545 nan 8.280 nan 0.000 0.537 104 G N -1.615 107.228 108.800 0.072 0.000 2.176 104 G HA2 -0.292 3.673 3.960 0.008 0.000 0.232 104 G HA3 -0.292 3.673 3.960 0.008 0.000 0.232 104 G C -0.174 174.496 174.900 -0.383 0.000 0.986 104 G CA -0.490 44.440 45.100 -0.284 0.000 0.643 104 G HN 0.412 nan 8.290 nan 0.000 0.522 105 Y N 0.135 120.433 120.300 -0.004 0.000 2.556 105 Y HA 0.487 5.042 4.550 0.007 0.000 0.352 105 Y C 0.681 176.588 175.900 0.011 0.000 1.006 105 Y CA -1.293 56.830 58.100 0.039 0.000 1.277 105 Y CB 0.284 38.787 38.460 0.071 0.000 1.136 105 Y HN 0.213 nan 8.280 nan 0.000 0.523 106 W N 4.643 125.900 121.300 -0.071 0.000 2.190 106 W HA 0.204 4.871 4.660 0.011 0.000 0.330 106 W C -0.269 176.139 176.519 -0.186 0.000 1.299 106 W CA -0.286 56.904 57.345 -0.258 0.000 1.215 106 W CB 0.102 29.276 29.460 -0.477 0.000 1.147 106 W HN 0.424 nan 8.180 nan 0.000 0.563 107 Y N -0.185 120.130 120.300 0.025 0.000 2.633 107 Y HA 0.710 5.265 4.550 0.009 0.000 0.339 107 Y C -1.331 174.488 175.900 -0.134 0.000 1.045 107 Y CA -3.440 54.655 58.100 -0.008 0.000 1.098 107 Y CB 0.452 38.955 38.460 0.071 0.000 1.296 107 Y HN 0.220 nan 8.280 nan 0.000 0.494 108 F N 2.165 122.334 119.950 0.366 0.000 2.335 108 F HA 0.253 4.784 4.527 0.007 0.000 0.365 108 F C 0.964 176.850 175.800 0.144 0.000 1.122 108 F CA -0.301 57.727 58.000 0.046 0.000 1.151 108 F CB 0.723 39.552 39.000 -0.285 0.000 1.282 108 F HN 0.748 nan 8.300 nan 0.000 0.513 109 D N 2.130 122.690 120.400 0.268 0.000 2.077 109 D HA -0.065 4.580 4.640 0.008 0.000 0.197 109 D C -0.037 176.360 176.300 0.162 0.000 0.983 109 D CA 1.485 55.695 54.000 0.349 0.000 0.841 109 D CB 0.355 41.328 40.800 0.289 0.000 0.992 109 D HN 0.120 nan 8.370 nan 0.000 0.450 110 V N 0.586 120.498 119.914 -0.004 0.000 2.588 110 V HA 0.367 4.491 4.120 0.008 0.000 0.304 110 V C -0.989 175.109 176.094 0.005 0.000 1.042 110 V CA -0.863 61.458 62.300 0.033 0.000 0.877 110 V CB 1.578 33.329 31.823 -0.120 0.000 0.996 110 V HN 0.182 nan 8.190 nan 0.000 0.425 111 W N 2.192 123.456 121.300 -0.060 0.000 2.497 111 W HA 0.768 5.434 4.660 0.009 0.000 0.359 111 W C 0.798 177.304 176.519 -0.022 0.000 1.131 111 W CA -0.622 56.682 57.345 -0.067 0.000 1.280 111 W CB 0.625 29.952 29.460 -0.221 0.000 1.319 111 W HN 0.733 nan 8.180 nan 0.000 0.626 112 G N -0.077 108.914 108.800 0.318 0.000 2.588 112 G HA2 0.443 4.407 3.960 0.008 0.000 0.281 112 G HA3 0.443 4.407 3.960 0.008 0.000 0.281 112 G C 0.702 175.828 174.900 0.376 0.000 1.236 112 G CA -0.153 45.120 45.100 0.289 0.000 0.969 112 G HN 0.683 nan 8.290 nan 0.000 0.504 113 A N -1.183 121.807 122.820 0.283 0.000 1.930 113 A HA 0.485 4.810 4.320 0.008 0.000 0.217 113 A C 1.549 179.330 177.584 0.327 0.000 1.175 113 A CA 1.919 54.117 52.037 0.268 0.000 0.627 113 A CB -0.900 18.187 19.000 0.144 0.000 0.815 113 A HN 2.570 nan 8.150 nan 0.000 0.443 114 G N -2.596 106.347 108.800 0.237 0.000 2.587 114 G HA2 0.372 4.336 3.960 0.008 0.000 0.686 114 G HA3 0.372 4.336 3.960 0.008 0.000 0.686 114 G C -0.436 174.480 174.900 0.027 0.000 1.236 114 G CA -0.348 44.724 45.100 -0.046 0.000 0.820 114 G HN 1.332 nan 8.290 nan 0.000 0.645 115 T N -1.327 113.260 114.554 0.055 0.000 2.900 115 T HA 0.804 5.159 4.350 0.008 0.000 0.295 115 T C -0.033 174.718 174.700 0.085 0.000 1.044 115 T CA -0.097 62.046 62.100 0.072 0.000 0.995 115 T CB 1.994 70.925 68.868 0.105 0.000 1.072 115 T HN 1.292 nan 8.240 nan 0.000 0.473 116 T N 0.961 115.546 114.554 0.050 0.000 2.837 116 T HA 0.629 4.984 4.350 0.008 0.000 0.285 116 T C -0.293 174.463 174.700 0.093 0.000 0.984 116 T CA -0.774 61.358 62.100 0.052 0.000 1.049 116 T CB 1.241 70.106 68.868 -0.006 0.000 0.947 116 T HN 0.590 nan 8.240 nan 0.000 0.472 117 V N 3.436 123.442 119.914 0.153 0.000 2.444 117 V HA 0.445 4.570 4.120 0.008 0.000 0.294 117 V C 0.033 176.197 176.094 0.116 0.000 1.022 117 V CA -0.860 61.523 62.300 0.139 0.000 0.850 117 V CB 1.795 33.733 31.823 0.192 0.000 0.992 117 V HN 1.112 nan 8.190 nan 0.000 0.426 118 T N 3.727 118.331 114.554 0.082 0.000 2.767 118 T HA 0.554 4.909 4.350 0.008 0.000 0.284 118 T C -0.248 174.519 174.700 0.112 0.000 0.973 118 T CA -0.538 61.617 62.100 0.092 0.000 0.996 118 T CB 1.537 70.444 68.868 0.064 0.000 0.927 118 T HN 0.312 nan 8.240 nan 0.000 0.456 119 V N 3.007 122.991 119.914 0.117 0.000 2.277 119 V HA 0.682 4.807 4.120 0.008 0.000 0.269 119 V C 0.136 176.301 176.094 0.118 0.000 1.036 119 V CA -0.437 61.924 62.300 0.102 0.000 0.821 119 V CB 0.489 32.360 31.823 0.079 0.000 1.052 119 V HN 0.987 nan 8.190 nan 0.000 0.462 120 S N 2.524 118.310 115.700 0.143 0.000 2.535 120 S HA 0.387 4.861 4.470 0.008 0.000 0.272 120 S C 0.655 175.303 174.600 0.080 0.000 1.149 120 S CA 0.083 58.368 58.200 0.140 0.000 0.888 120 S CB 2.170 65.544 63.200 0.289 0.000 1.110 120 S HN 0.792 nan 8.310 nan 0.000 0.463 121 S N 2.124 117.823 115.700 -0.002 0.000 2.593 121 S HA 0.448 4.922 4.470 0.008 0.000 0.217 121 S C 0.879 175.407 174.600 -0.121 0.000 0.966 121 S CA 0.111 58.288 58.200 -0.039 0.000 0.914 121 S CB -0.145 63.032 63.200 -0.037 0.000 0.776 121 S HN 1.027 nan 8.310 nan 0.000 0.523 122 A N 1.638 124.304 122.820 -0.257 0.000 2.386 122 A HA 0.544 4.868 4.320 0.008 0.000 0.246 122 A C 0.105 177.455 177.584 -0.390 0.000 1.089 122 A CA -0.259 51.471 52.037 -0.510 0.000 0.790 122 A CB 0.164 18.474 19.000 -1.150 0.000 1.042 122 A HN 0.283 nan 8.150 nan 0.000 0.497 123 K N 0.955 121.165 120.400 -0.316 0.000 2.156 123 K HA 0.448 4.773 4.320 0.008 0.000 0.271 123 K C 0.008 176.643 176.600 0.058 0.000 0.995 123 K CA -0.054 56.182 56.287 -0.084 0.000 0.890 123 K CB 1.084 33.555 32.500 -0.048 0.000 1.073 123 K HN 0.648 nan 8.250 nan 0.000 0.454 124 T N 2.297 116.984 114.554 0.221 0.000 2.923 124 T HA 0.111 4.466 4.350 0.008 0.000 0.304 124 T C -0.217 174.614 174.700 0.218 0.000 1.044 124 T CA 0.432 62.723 62.100 0.319 0.000 1.141 124 T CB 0.008 69.019 68.868 0.238 0.000 1.023 124 T HN 0.499 nan 8.240 nan 0.000 0.533 125 T N 5.363 120.066 114.554 0.247 0.000 3.435 125 T HA 0.372 4.726 4.350 0.008 0.000 0.344 125 T C -2.743 171.994 174.700 0.061 0.000 1.211 125 T CA -0.920 61.259 62.100 0.131 0.000 1.104 125 T CB 1.926 70.860 68.868 0.110 0.000 1.196 125 T HN 0.218 nan 8.240 nan 0.000 0.471 126 P HA 0.343 nan 4.420 nan 0.000 0.273 126 P C -2.669 174.581 177.300 -0.083 0.000 1.250 126 P CA -1.274 61.800 63.100 -0.042 0.000 0.793 126 P CB -0.045 31.657 31.700 0.004 0.000 1.011 127 P HA 0.237 nan 4.420 nan 0.000 0.296 127 P C -0.948 176.285 177.300 -0.112 0.000 1.310 127 P CA -0.552 62.516 63.100 -0.052 0.000 0.900 127 P CB 1.255 32.876 31.700 -0.131 0.000 1.111 128 S N 0.741 116.347 115.700 -0.157 0.000 2.457 128 S HA 0.418 4.893 4.470 0.008 0.000 0.289 128 S C -0.042 174.201 174.600 -0.595 0.000 1.163 128 S CA -0.481 57.508 58.200 -0.351 0.000 1.078 128 S CB 0.175 63.161 63.200 -0.356 0.000 0.987 128 S HN 0.173 nan 8.310 nan 0.000 0.482 129 V N 4.811 124.416 119.914 -0.515 0.000 2.472 129 V HA 0.567 4.692 4.120 0.008 0.000 0.290 129 V C -1.299 174.560 176.094 -0.393 0.000 1.037 129 V CA -0.722 61.323 62.300 -0.425 0.000 0.908 129 V CB 0.674 32.372 31.823 -0.208 0.000 0.985 129 V HN 0.755 nan 8.190 nan 0.000 0.454 130 Y N 3.981 124.287 120.300 0.011 0.000 2.421 130 Y HA 0.553 5.107 4.550 0.008 0.000 0.339 130 Y C -2.429 173.490 175.900 0.031 0.000 0.996 130 Y CA -3.107 55.006 58.100 0.023 0.000 1.046 130 Y CB 2.083 40.561 38.460 0.030 0.000 1.226 130 Y HN 0.438 nan 8.280 nan 0.000 0.445 131 P HA 0.220 nan 4.420 nan 0.000 0.271 131 P C -0.481 176.905 177.300 0.143 0.000 1.233 131 P CA -0.058 63.133 63.100 0.152 0.000 0.789 131 P CB 1.435 33.220 31.700 0.143 0.000 0.951 132 L N 0.217 121.516 121.223 0.125 0.000 2.625 132 L HA 0.366 4.711 4.340 0.008 0.000 0.255 132 L C 0.456 177.360 176.870 0.055 0.000 1.493 132 L CA -0.641 54.253 54.840 0.090 0.000 0.796 132 L CB 0.568 42.682 42.059 0.092 0.000 1.064 132 L HN 0.320 nan 8.230 nan 0.000 0.516 133 A N 1.190 124.061 122.820 0.084 0.000 2.498 133 A HA 0.576 4.901 4.320 0.008 0.000 0.239 133 A C -2.220 175.426 177.584 0.103 0.000 1.068 133 A CA -0.601 51.504 52.037 0.115 0.000 0.766 133 A CB -0.369 18.767 19.000 0.226 0.000 1.003 133 A HN 0.224 nan 8.150 nan 0.000 0.497 134 P HA 0.403 nan 4.420 nan 0.000 0.282 134 P C 0.483 177.850 177.300 0.111 0.000 1.249 134 P CA -0.031 63.126 63.100 0.095 0.000 0.806 134 P CB 0.949 32.706 31.700 0.096 0.000 0.984 135 G N 0.389 109.231 108.800 0.070 0.000 2.651 135 G HA2 0.100 4.065 3.960 0.008 0.000 0.260 135 G HA3 0.100 4.065 3.960 0.008 0.000 0.260 135 G C 0.904 175.836 174.900 0.053 0.000 1.216 135 G CA -0.432 44.702 45.100 0.056 0.000 0.913 135 G HN 0.408 nan 8.290 nan 0.000 0.535 136 S N -0.149 115.575 115.700 0.039 0.000 2.500 136 S HA -0.009 4.466 4.470 0.008 0.000 0.239 136 S C 1.936 176.551 174.600 0.026 0.000 0.989 136 S CA 0.980 59.198 58.200 0.031 0.000 0.951 136 S CB 0.026 63.240 63.200 0.022 0.000 0.759 136 S HN 0.823 nan 8.310 nan 0.000 0.523 137 A N 0.214 123.049 122.820 0.026 0.000 2.503 137 A HA 0.721 5.046 4.320 0.008 0.000 0.263 137 A C 0.587 178.185 177.584 0.023 0.000 1.258 137 A CA -0.162 51.887 52.037 0.020 0.000 0.936 137 A CB 0.128 19.137 19.000 0.015 0.000 1.070 137 A HN 0.358 nan 8.150 nan 0.000 0.522 138 A N 0.394 123.234 122.820 0.033 0.000 2.301 138 A HA 0.709 5.033 4.320 0.008 0.000 0.312 138 A C 0.481 178.088 177.584 0.039 0.000 1.182 138 A CA 0.096 52.155 52.037 0.037 0.000 0.826 138 A CB 0.397 19.426 19.000 0.049 0.000 1.134 138 A HN 1.177 nan 8.150 nan 0.000 0.501 139 A N 2.014 124.853 122.820 0.032 0.000 2.451 139 A HA 0.522 4.846 4.320 0.008 0.000 0.266 139 A C 0.858 178.468 177.584 0.042 0.000 1.119 139 A CA 0.248 52.303 52.037 0.030 0.000 0.786 139 A CB -0.204 18.808 19.000 0.021 0.000 1.061 139 A HN 2.006 nan 8.150 nan 0.000 0.503 140 A N 3.424 126.271 122.820 0.045 0.000 3.030 140 A HA 0.493 4.818 4.320 0.008 0.000 0.273 140 A C 1.239 178.852 177.584 0.048 0.000 1.841 140 A CA 0.403 52.477 52.037 0.061 0.000 1.479 140 A CB -1.300 17.730 19.000 0.049 0.000 1.048 140 A HN 1.564 nan 8.150 nan 0.000 0.612 141 A N 1.353 124.199 122.820 0.044 0.000 3.155 141 A HA 0.265 4.589 4.320 0.008 0.000 0.161 141 A C 2.084 179.686 177.584 0.030 0.000 1.282 141 A CA 1.100 53.155 52.037 0.030 0.000 1.112 141 A CB -0.944 18.070 19.000 0.024 0.000 1.427 141 A HN 0.770 nan 8.150 nan 0.000 0.696 142 S N -0.822 114.891 115.700 0.022 0.000 2.294 142 S HA 0.157 4.632 4.470 0.008 0.000 0.203 142 S C 0.698 175.313 174.600 0.024 0.000 1.022 142 S CA 0.554 58.765 58.200 0.020 0.000 0.955 142 S CB -0.329 62.878 63.200 0.011 0.000 0.943 142 S HN 0.479 nan 8.310 nan 0.000 0.472 143 M N 2.640 122.249 119.600 0.015 0.000 2.144 143 M HA 0.444 4.928 4.480 0.008 0.000 0.356 143 M C -0.646 175.659 176.300 0.009 0.000 1.217 143 M CA -0.711 54.593 55.300 0.007 0.000 1.087 143 M CB 0.912 33.505 32.600 -0.011 0.000 1.609 143 M HN 0.173 nan 8.290 nan 0.000 0.467 144 V N 4.842 124.768 119.914 0.021 0.000 2.407 144 V HA 0.335 4.459 4.120 0.008 0.000 0.278 144 V C -0.042 175.991 176.094 -0.101 0.000 1.037 144 V CA -0.099 62.206 62.300 0.008 0.000 0.900 144 V CB 1.563 33.464 31.823 0.130 0.000 0.983 144 V HN 0.901 nan 8.190 nan 0.000 0.459 145 T N 9.055 123.543 114.554 -0.109 0.000 2.723 145 T HA 0.463 4.818 4.350 0.008 0.000 0.297 145 T C 0.052 174.619 174.700 -0.222 0.000 0.925 145 T CA 0.046 62.048 62.100 -0.162 0.000 1.030 145 T CB 0.069 68.873 68.868 -0.106 0.000 0.905 145 T HN 0.500 nan 8.240 nan 0.000 0.502 146 L N 2.123 123.141 121.223 -0.342 0.000 2.491 146 L HA 0.985 5.329 4.340 0.008 0.000 0.264 146 L C 0.907 177.675 176.870 -0.170 0.000 1.053 146 L CA -1.081 53.557 54.840 -0.337 0.000 0.858 146 L CB 1.169 42.889 42.059 -0.564 0.000 1.519 146 L HN 0.752 nan 8.230 nan 0.000 0.508 147 G N -1.164 107.667 108.800 0.052 0.000 2.349 147 G HA2 0.487 4.451 3.960 0.008 0.000 0.294 147 G HA3 0.487 4.451 3.960 0.008 0.000 0.294 147 G C -1.918 173.249 174.900 0.444 0.000 1.380 147 G CA -0.187 45.113 45.100 0.333 0.000 0.811 147 G HN 0.960 nan 8.290 nan 0.000 0.519 148 c N -1.033 117.782 118.600 0.360 0.000 2.985 148 c HA 0.836 5.410 4.570 0.008 0.000 0.332 148 c C -1.038 173.127 174.090 0.125 0.000 1.164 148 c CA -1.057 55.366 56.329 0.157 0.000 1.347 148 c CB 0.669 43.165 42.510 -0.025 0.000 1.764 148 c HN 1.120 nan 8.230 nan 0.000 0.489 149 L N 3.608 124.903 121.223 0.120 0.000 2.296 149 L HA 0.796 5.141 4.340 0.008 0.000 0.286 149 L C -0.414 176.482 176.870 0.043 0.000 1.023 149 L CA -0.160 54.757 54.840 0.127 0.000 0.812 149 L CB 1.695 43.877 42.059 0.205 0.000 1.223 149 L HN 0.764 nan 8.230 nan 0.000 0.421 150 V N 4.971 124.923 119.914 0.063 0.000 2.304 150 V HA 0.490 4.614 4.120 0.008 0.000 0.278 150 V C -0.240 175.960 176.094 0.177 0.000 1.018 150 V CA -0.713 61.606 62.300 0.032 0.000 0.814 150 V CB 0.557 32.378 31.823 -0.003 0.000 1.021 150 V HN 0.814 nan 8.190 nan 0.000 0.440 151 K N 2.613 123.063 120.400 0.083 0.000 2.328 151 K HA 0.800 5.125 4.320 0.008 0.000 0.246 151 K C 0.469 177.128 176.600 0.099 0.000 0.955 151 K CA -0.080 56.282 56.287 0.125 0.000 0.817 151 K CB 2.122 34.703 32.500 0.135 0.000 1.208 151 K HN 1.077 nan 8.250 nan 0.000 0.432 152 G N 2.207 111.039 108.800 0.055 0.000 2.333 152 G HA2 -0.265 3.700 3.960 0.008 0.000 0.296 152 G HA3 -0.265 3.700 3.960 0.008 0.000 0.296 152 G C -0.849 174.074 174.900 0.037 0.000 1.059 152 G CA 0.920 46.028 45.100 0.013 0.000 1.050 152 G HN 0.782 nan 8.290 nan 0.000 0.508 153 Y N -1.966 118.344 120.300 0.017 0.000 2.562 153 Y HA 0.878 5.432 4.550 0.007 0.000 0.343 153 Y C -0.620 175.393 175.900 0.188 0.000 1.025 153 Y CA -3.241 54.820 58.100 -0.064 0.000 1.082 153 Y CB 1.598 39.851 38.460 -0.346 0.000 1.264 153 Y HN 0.442 nan 8.280 nan 0.000 0.478 154 F N 3.758 123.801 119.950 0.156 0.000 2.635 154 F HA 0.699 5.231 4.527 0.007 0.000 0.314 154 F C -3.047 173.020 175.800 0.445 0.000 1.119 154 F CA -1.930 56.249 58.000 0.299 0.000 1.000 154 F CB 2.518 41.561 39.000 0.073 0.000 1.278 154 F HN 0.464 nan 8.300 nan 0.000 0.446 155 P HA 0.281 nan 4.420 nan 0.000 0.328 155 P C -1.133 176.260 177.300 0.156 0.000 1.288 155 P CA -0.347 62.542 63.100 -0.353 0.000 0.786 155 P CB 1.106 32.408 31.700 -0.663 0.000 1.388 156 E N 0.268 120.414 120.200 -0.090 0.000 2.415 156 E HA 0.204 4.559 4.350 0.008 0.000 0.262 156 E C -1.814 174.730 176.600 -0.092 0.000 1.038 156 E CA -0.480 55.855 56.400 -0.108 0.000 0.921 156 E CB -0.381 29.137 29.700 -0.304 0.000 0.950 156 E HN 0.401 nan 8.360 nan 0.000 0.438 157 P HA 0.319 nan 4.420 nan 0.000 0.292 157 P C -1.021 176.204 177.300 -0.125 0.000 1.311 157 P CA -0.746 62.307 63.100 -0.078 0.000 0.995 157 P CB 1.310 32.952 31.700 -0.098 0.000 1.387 158 V N -2.451 117.359 119.914 -0.174 0.000 2.612 158 V HA 0.814 4.939 4.120 0.008 0.000 0.301 158 V C 0.152 176.157 176.094 -0.148 0.000 1.046 158 V CA -0.562 61.598 62.300 -0.234 0.000 0.946 158 V CB 0.899 32.461 31.823 -0.435 0.000 1.003 158 V HN 0.765 nan 8.190 nan 0.000 0.459 159 T N 1.143 115.615 114.554 -0.136 0.000 2.771 159 T HA 0.743 5.098 4.350 0.008 0.000 0.281 159 T C -0.539 174.087 174.700 -0.122 0.000 0.982 159 T CA -0.564 61.473 62.100 -0.104 0.000 0.978 159 T CB 1.085 69.899 68.868 -0.089 0.000 0.930 159 T HN 0.913 nan 8.240 nan 0.000 0.447 160 V N 3.982 123.831 119.914 -0.107 0.000 2.495 160 V HA 0.814 4.939 4.120 0.008 0.000 0.298 160 V C 0.577 176.592 176.094 -0.131 0.000 1.031 160 V CA -0.718 61.486 62.300 -0.161 0.000 0.871 160 V CB 1.192 32.925 31.823 -0.150 0.000 0.988 160 V HN 1.263 nan 8.190 nan 0.000 0.432 161 T N -0.100 114.327 114.554 -0.211 0.000 2.838 161 T HA 0.780 5.135 4.350 0.008 0.000 0.292 161 T C -1.773 172.778 174.700 -0.249 0.000 1.113 161 T CA -0.749 61.297 62.100 -0.090 0.000 1.008 161 T CB 2.092 70.949 68.868 -0.018 0.000 1.259 161 T HN 0.496 nan 8.240 nan 0.000 0.520 162 W N 0.940 122.231 121.300 -0.015 0.000 2.715 162 W HA 0.561 5.225 4.660 0.008 0.000 0.331 162 W C -0.280 176.237 176.519 -0.003 0.000 1.031 162 W CA -0.597 56.742 57.345 -0.010 0.000 1.237 162 W CB 0.893 30.343 29.460 -0.016 0.000 1.378 162 W HN 0.857 nan 8.180 nan 0.000 0.454 163 N N 2.381 121.201 118.700 0.200 0.000 2.696 163 N HA -0.232 4.513 4.740 0.008 0.000 0.256 163 N C 0.178 175.738 175.510 0.083 0.000 1.031 163 N CA 1.519 54.644 53.050 0.125 0.000 0.730 163 N CB -1.549 37.018 38.487 0.133 0.000 0.894 163 N HN 0.627 nan 8.380 nan 0.000 0.544 164 S N -2.320 113.409 115.700 0.050 0.000 3.477 164 S HA -0.199 4.276 4.470 0.008 0.000 0.357 164 S C 1.467 176.092 174.600 0.042 0.000 1.083 164 S CA 2.055 60.272 58.200 0.029 0.000 1.042 164 S CB -1.581 61.632 63.200 0.021 0.000 0.911 164 S HN 1.613 nan 8.310 nan 0.000 0.490 165 G N 0.006 108.850 108.800 0.073 0.000 2.179 165 G HA2 -0.334 3.631 3.960 0.008 0.000 0.260 165 G HA3 -0.334 3.631 3.960 0.008 0.000 0.260 165 G C 0.437 175.377 174.900 0.066 0.000 0.977 165 G CA 0.565 45.711 45.100 0.075 0.000 0.641 165 G HN 1.870 nan 8.290 nan 0.000 0.533 166 S N -0.629 115.110 115.700 0.065 0.000 2.930 166 S HA 0.582 5.057 4.470 0.008 0.000 0.257 166 S C 0.519 175.153 174.600 0.056 0.000 1.208 166 S CA 0.550 58.780 58.200 0.050 0.000 1.233 166 S CB 0.475 63.701 63.200 0.042 0.000 0.900 166 S HN 1.168 nan 8.310 nan 0.000 0.472 167 L N 0.050 121.312 121.223 0.065 0.000 3.263 167 L HA 0.551 4.896 4.340 0.008 0.000 0.349 167 L C 1.090 177.966 176.870 0.010 0.000 1.313 167 L CA 0.307 55.169 54.840 0.036 0.000 0.830 167 L CB -0.220 41.870 42.059 0.053 0.000 1.271 167 L HN 0.293 nan 8.230 nan 0.000 0.596 168 A N 0.092 122.922 122.820 0.016 0.000 2.066 168 A HA 0.472 4.796 4.320 0.008 0.000 0.218 168 A C 1.321 178.884 177.584 -0.035 0.000 1.157 168 A CA 0.818 52.857 52.037 0.004 0.000 0.670 168 A CB -0.323 18.681 19.000 0.007 0.000 0.804 168 A HN 0.586 nan 8.150 nan 0.000 0.453 169 A N -0.621 122.175 122.820 -0.040 0.000 2.404 169 A HA 0.479 4.804 4.320 0.008 0.000 0.273 169 A C 1.359 178.902 177.584 -0.069 0.000 1.144 169 A CA 0.356 52.363 52.037 -0.050 0.000 0.806 169 A CB -0.780 18.199 19.000 -0.036 0.000 1.080 169 A HN 1.933 nan 8.150 nan 0.000 0.509 170 G N 1.567 110.328 108.800 -0.065 0.000 2.182 170 G HA2 -0.103 3.862 3.960 0.008 0.000 0.248 170 G HA3 -0.103 3.862 3.960 0.008 0.000 0.248 170 G C 0.062 174.923 174.900 -0.066 0.000 1.042 170 G CA 0.138 45.210 45.100 -0.046 0.000 0.775 170 G HN 1.156 nan 8.290 nan 0.000 0.501 171 V N -0.606 119.254 119.914 -0.090 0.000 3.109 171 V HA 0.890 5.015 4.120 0.008 0.000 0.317 171 V C 0.287 176.327 176.094 -0.090 0.000 1.074 171 V CA -0.546 61.706 62.300 -0.081 0.000 1.033 171 V CB 1.933 33.734 31.823 -0.036 0.000 1.111 171 V HN 0.493 nan 8.190 nan 0.000 0.458 172 H N -0.462 118.551 119.070 -0.096 0.000 3.155 172 H HA 0.481 5.041 4.556 0.008 0.000 0.328 172 H C -1.013 174.203 175.328 -0.187 0.000 1.059 172 H CA -0.262 55.643 56.048 -0.238 0.000 1.378 172 H CB 1.769 31.341 29.762 -0.318 0.000 1.998 172 H HN 0.654 nan 8.280 nan 0.000 0.480 173 T N 4.023 118.471 114.554 -0.176 0.000 2.928 173 T HA 0.391 4.746 4.350 0.008 0.000 0.296 173 T C -0.781 173.837 174.700 -0.138 0.000 1.000 173 T CA -0.659 61.425 62.100 -0.026 0.000 0.989 173 T CB 0.499 69.392 68.868 0.043 0.000 1.005 173 T HN 0.195 nan 8.240 nan 0.000 0.442 174 F N 2.805 122.822 119.950 0.110 0.000 2.377 174 F HA 0.483 5.014 4.527 0.007 0.000 0.328 174 F C -1.776 174.065 175.800 0.068 0.000 1.094 174 F CA -2.454 55.599 58.000 0.089 0.000 1.093 174 F CB 0.194 39.247 39.000 0.088 0.000 1.214 174 F HN 0.302 nan 8.300 nan 0.000 0.518 175 P HA 0.087 nan 4.420 nan 0.000 0.267 175 P C -0.796 176.594 177.300 0.150 0.000 1.200 175 P CA -0.206 62.974 63.100 0.135 0.000 0.772 175 P CB 0.380 32.144 31.700 0.106 0.000 0.855 176 A N 2.524 125.404 122.820 0.100 0.000 2.425 176 A HA 0.417 4.742 4.320 0.008 0.000 0.242 176 A C -0.006 177.671 177.584 0.155 0.000 1.077 176 A CA -0.127 51.981 52.037 0.118 0.000 0.781 176 A CB -0.147 18.857 19.000 0.008 0.000 1.020 176 A HN 0.425 nan 8.150 nan 0.000 0.494 177 V N 0.434 120.465 119.914 0.194 0.000 2.540 177 V HA 0.644 4.768 4.120 0.008 0.000 0.302 177 V C -0.340 175.878 176.094 0.206 0.000 1.035 177 V CA -0.843 61.569 62.300 0.188 0.000 0.873 177 V CB 1.061 32.945 31.823 0.101 0.000 0.992 177 V HN 0.898 nan 8.190 nan 0.000 0.428 178 L N 3.607 124.920 121.223 0.150 0.000 2.276 178 L HA 0.724 5.069 4.340 0.008 0.000 0.286 178 L C -0.250 176.566 176.870 -0.090 0.000 1.061 178 L CA 0.407 55.161 54.840 -0.142 0.000 0.807 178 L CB 1.188 43.078 42.059 -0.281 0.000 1.177 178 L HN 1.006 nan 8.230 nan 0.000 0.429 179 Q N 4.906 124.632 119.800 -0.124 0.000 2.268 179 Q HA 0.571 4.915 4.340 0.008 0.000 0.266 179 Q C -0.256 175.680 176.000 -0.106 0.000 1.006 179 Q CA -0.117 55.637 55.803 -0.082 0.000 0.824 179 Q CB 1.928 30.640 28.738 -0.044 0.000 1.306 179 Q HN 1.152 nan 8.270 nan 0.000 0.424 180 A N 2.961 125.723 122.820 -0.096 0.000 2.687 180 A HA -0.033 4.291 4.320 0.008 0.000 0.299 180 A C 0.889 178.382 177.584 -0.151 0.000 1.497 180 A CA 1.344 53.319 52.037 -0.103 0.000 0.751 180 A CB -2.331 16.623 19.000 -0.077 0.000 1.048 180 A HN 2.353 nan 8.150 nan 0.000 0.464 181 A N -2.850 119.853 122.820 -0.196 0.000 2.826 181 A HA -0.113 4.212 4.320 0.008 0.000 0.274 181 A C 0.259 177.654 177.584 -0.314 0.000 1.443 181 A CA 1.820 53.672 52.037 -0.308 0.000 0.833 181 A CB -1.989 16.805 19.000 -0.344 0.000 1.023 181 A HN 1.835 nan 8.150 nan 0.000 0.600 182 L N -2.342 118.739 121.223 -0.236 0.000 2.424 182 L HA 0.634 4.979 4.340 0.008 0.000 0.258 182 L C -0.334 176.353 176.870 -0.304 0.000 0.995 182 L CA -0.965 53.762 54.840 -0.189 0.000 0.821 182 L CB 2.005 43.992 42.059 -0.119 0.000 1.383 182 L HN 0.318 nan 8.230 nan 0.000 0.410 183 Y N -0.006 120.115 120.300 -0.298 0.000 2.387 183 Y HA 0.547 5.102 4.550 0.007 0.000 0.330 183 Y C 0.076 175.642 175.900 -0.556 0.000 1.133 183 Y CA -0.363 57.417 58.100 -0.533 0.000 1.152 183 Y CB 2.376 40.237 38.460 -0.998 0.000 1.215 183 Y HN 0.388 nan 8.280 nan 0.000 0.466 184 T N 4.716 119.258 114.554 -0.021 0.000 2.933 184 T HA 0.634 4.989 4.350 0.008 0.000 0.305 184 T C -1.566 173.242 174.700 0.181 0.000 1.092 184 T CA -0.690 61.464 62.100 0.089 0.000 1.008 184 T CB 1.389 70.301 68.868 0.073 0.000 1.102 184 T HN 0.486 nan 8.240 nan 0.000 0.469 185 L N -0.088 121.283 121.223 0.247 0.000 2.568 185 L HA 0.995 5.340 4.340 0.008 0.000 0.257 185 L C -0.821 176.168 176.870 0.198 0.000 1.024 185 L CA -0.868 54.104 54.840 0.221 0.000 0.854 185 L CB 1.776 43.982 42.059 0.244 0.000 1.460 185 L HN 0.629 nan 8.230 nan 0.000 0.409 186 S N -0.139 115.697 115.700 0.227 0.000 2.542 186 S HA 0.875 5.349 4.470 0.008 0.000 0.293 186 S C -0.631 174.219 174.600 0.417 0.000 1.089 186 S CA -0.547 57.800 58.200 0.245 0.000 0.961 186 S CB 1.558 64.838 63.200 0.134 0.000 1.062 186 S HN 1.013 nan 8.310 nan 0.000 0.483 187 S N 1.152 117.082 115.700 0.383 0.000 2.500 187 S HA 0.732 5.206 4.470 0.008 0.000 0.301 187 S C -0.732 174.193 174.600 0.542 0.000 1.092 187 S CA -0.528 57.952 58.200 0.466 0.000 1.030 187 S CB 1.167 64.612 63.200 0.407 0.000 1.031 187 S HN 1.211 nan 8.310 nan 0.000 0.483 188 S N 4.238 120.182 115.700 0.407 0.000 2.669 188 S HA 0.588 5.063 4.470 0.008 0.000 0.315 188 S C -0.640 173.855 174.600 -0.175 0.000 1.106 188 S CA -0.595 57.689 58.200 0.141 0.000 1.107 188 S CB 1.017 64.303 63.200 0.142 0.000 0.990 188 S HN 0.615 nan 8.310 nan 0.000 0.471 189 V N 4.007 123.506 119.914 -0.692 0.000 2.644 189 V HA 0.633 4.757 4.120 0.008 0.000 0.295 189 V C 0.054 175.839 176.094 -0.515 0.000 1.053 189 V CA 0.106 61.866 62.300 -0.901 0.000 0.987 189 V CB 1.947 32.706 31.823 -1.774 0.000 1.006 189 V HN 1.080 nan 8.190 nan 0.000 0.472 190 T N 5.069 119.416 114.554 -0.346 0.000 2.863 190 T HA 0.718 5.072 4.350 0.008 0.000 0.285 190 T C -0.730 173.858 174.700 -0.188 0.000 1.009 190 T CA -0.384 61.580 62.100 -0.226 0.000 0.989 190 T CB 1.562 70.353 68.868 -0.129 0.000 1.004 190 T HN 0.807 nan 8.240 nan 0.000 0.455 191 V N 0.623 120.456 119.914 -0.135 0.000 3.114 191 V HA 0.768 4.893 4.120 0.008 0.000 0.308 191 V C -3.129 172.966 176.094 0.001 0.000 1.168 191 V CA -3.257 59.006 62.300 -0.062 0.000 1.015 191 V CB 1.621 33.418 31.823 -0.043 0.000 1.050 191 V HN 0.530 nan 8.190 nan 0.000 0.433 192 P HA 0.263 nan 4.420 nan 0.000 0.272 192 P C 0.951 178.299 177.300 0.081 0.000 1.223 192 P CA 0.163 63.287 63.100 0.040 0.000 0.784 192 P CB 1.052 32.771 31.700 0.031 0.000 0.923 193 S N 1.548 117.293 115.700 0.075 0.000 2.374 193 S HA -0.169 4.305 4.470 0.008 0.000 0.227 193 S C 1.734 176.380 174.600 0.076 0.000 1.037 193 S CA 2.208 60.464 58.200 0.093 0.000 1.024 193 S CB -0.909 62.328 63.200 0.061 0.000 0.861 193 S HN 0.626 nan 8.310 nan 0.000 0.456 194 S N 0.101 115.832 115.700 0.051 0.000 2.474 194 S HA -0.017 4.457 4.470 0.008 0.000 0.235 194 S C 1.883 176.513 174.600 0.049 0.000 0.997 194 S CA 1.077 59.297 58.200 0.035 0.000 0.949 194 S CB -0.427 62.788 63.200 0.024 0.000 0.766 194 S HN 0.474 nan 8.310 nan 0.000 0.517 195 S N 0.112 115.862 115.700 0.083 0.000 2.348 195 S HA 0.043 4.518 4.470 0.008 0.000 0.219 195 S C 0.022 174.728 174.600 0.177 0.000 1.033 195 S CA 0.173 58.440 58.200 0.111 0.000 0.974 195 S CB -0.138 63.128 63.200 0.110 0.000 0.868 195 S HN 0.782 nan 8.310 nan 0.000 0.459 196 W N 2.611 123.911 121.300 -0.000 0.000 2.554 196 W HA 0.562 5.227 4.660 0.008 0.000 0.324 196 W C -2.721 173.803 176.519 0.008 0.000 1.018 196 W CA -1.659 55.690 57.345 0.007 0.000 1.243 196 W CB 2.091 31.553 29.460 0.004 0.000 1.345 196 W HN 0.059 nan 8.180 nan 0.000 0.441 197 P HA 0.070 nan 4.420 nan 0.000 0.300 197 P C 0.886 177.956 177.300 -0.384 0.000 1.397 197 P CA 0.142 62.610 63.100 -1.054 0.000 1.127 197 P CB 1.037 31.917 31.700 -1.367 0.000 1.572 198 S N -0.535 115.046 115.700 -0.198 0.000 2.420 198 S HA -0.142 4.332 4.470 0.008 0.000 0.237 198 S C 0.852 175.430 174.600 -0.035 0.000 1.023 198 S CA 0.933 59.077 58.200 -0.094 0.000 0.991 198 S CB -0.376 62.794 63.200 -0.050 0.000 0.792 198 S HN 0.327 nan 8.310 nan 0.000 0.488 199 E N 0.299 120.505 120.200 0.011 0.000 2.256 199 E HA 0.357 4.712 4.350 0.008 0.000 0.267 199 E C -1.227 175.462 176.600 0.148 0.000 0.892 199 E CA -0.500 55.943 56.400 0.072 0.000 0.775 199 E CB 1.628 31.384 29.700 0.094 0.000 1.207 199 E HN -0.046 nan 8.360 nan 0.000 0.420 200 T N 2.035 116.678 114.554 0.148 0.000 2.799 200 T HA 0.181 4.535 4.350 0.008 0.000 0.296 200 T C -0.642 174.220 174.700 0.270 0.000 0.947 200 T CA -0.155 62.070 62.100 0.208 0.000 1.141 200 T CB 0.318 69.269 68.868 0.139 0.000 0.891 200 T HN 0.146 nan 8.240 nan 0.000 0.533 201 V N 5.652 125.792 119.914 0.376 0.000 2.370 201 V HA 0.382 4.507 4.120 0.008 0.000 0.283 201 V C 0.484 176.746 176.094 0.279 0.000 1.023 201 V CA -0.483 61.988 62.300 0.285 0.000 0.857 201 V CB 1.768 33.666 31.823 0.125 0.000 0.985 201 V HN 0.938 nan 8.190 nan 0.000 0.443 202 T N 4.097 118.803 114.554 0.253 0.000 2.888 202 T HA 0.474 4.828 4.350 0.008 0.000 0.284 202 T C -0.323 174.422 174.700 0.076 0.000 1.017 202 T CA -0.400 61.788 62.100 0.148 0.000 1.022 202 T CB 1.300 70.214 68.868 0.077 0.000 1.013 202 T HN 0.917 nan 8.240 nan 0.000 0.465 203 c N 2.498 120.946 118.600 -0.253 0.000 2.408 203 c HA 0.767 5.341 4.570 0.008 0.000 0.321 203 c C -0.550 173.271 174.090 -0.449 0.000 1.245 203 c CA -1.221 54.643 56.329 -0.775 0.000 1.523 203 c CB -0.652 40.935 42.510 -1.539 0.000 2.178 203 c HN 0.935 nan 8.230 nan 0.000 0.488 204 N N 2.651 121.109 118.700 -0.403 0.000 2.446 204 N HA 0.614 5.359 4.740 0.008 0.000 0.265 204 N C -1.006 174.358 175.510 -0.243 0.000 0.975 204 N CA -0.566 52.341 53.050 -0.238 0.000 0.928 204 N CB 1.868 40.265 38.487 -0.151 0.000 1.160 204 N HN 0.611 nan 8.380 nan 0.000 0.495 205 V N 0.913 120.706 119.914 -0.201 0.000 2.555 205 V HA 0.854 4.979 4.120 0.008 0.000 0.302 205 V C -0.344 175.668 176.094 -0.135 0.000 1.038 205 V CA -0.804 61.384 62.300 -0.185 0.000 0.887 205 V CB 1.485 33.190 31.823 -0.198 0.000 0.991 205 V HN 0.835 nan 8.190 nan 0.000 0.434 206 A N 2.779 125.523 122.820 -0.126 0.000 2.353 206 A HA 0.626 4.951 4.320 0.008 0.000 0.299 206 A C -0.779 176.751 177.584 -0.090 0.000 1.089 206 A CA -0.437 51.545 52.037 -0.093 0.000 0.736 206 A CB 0.797 19.746 19.000 -0.085 0.000 1.195 206 A HN 0.944 nan 8.150 nan 0.000 0.447 207 H N 6.124 125.093 119.070 -0.169 0.000 2.418 207 H HA 0.280 4.841 4.556 0.008 0.000 0.238 207 H C -2.129 173.146 175.328 -0.089 0.000 1.403 207 H CA -1.768 54.175 56.048 -0.176 0.000 1.419 207 H CB 1.382 31.001 29.762 -0.237 0.000 1.463 207 H HN 0.456 nan 8.280 nan 0.000 0.515 208 P HA -0.121 nan 4.420 nan 0.000 0.219 208 P C 1.342 178.532 177.300 -0.184 0.000 1.146 208 P CA 1.206 64.205 63.100 -0.168 0.000 0.808 208 P CB 0.094 31.709 31.700 -0.142 0.000 0.779 209 A N 0.397 122.988 122.820 -0.382 0.000 2.186 209 A HA -0.106 4.219 4.320 0.008 0.000 0.219 209 A C 1.942 179.530 177.584 0.007 0.000 1.159 209 A CA 1.943 53.851 52.037 -0.215 0.000 0.680 209 A CB -1.111 17.715 19.000 -0.290 0.000 0.787 209 A HN 0.431 nan 8.150 nan 0.000 0.467 210 S N -2.428 113.328 115.700 0.094 0.000 2.952 210 S HA 0.311 4.785 4.470 0.008 0.000 0.251 210 S C 0.368 175.035 174.600 0.112 0.000 1.021 210 S CA 0.736 59.050 58.200 0.190 0.000 1.067 210 S CB -0.612 62.794 63.200 0.345 0.000 1.002 210 S HN 0.847 nan 8.310 nan 0.000 0.574 211 S N 0.619 116.348 115.700 0.050 0.000 3.477 211 S HA -0.148 4.326 4.470 0.008 0.000 0.357 211 S C 0.174 174.789 174.600 0.024 0.000 1.083 211 S CA 1.198 59.411 58.200 0.023 0.000 1.042 211 S CB -2.470 60.742 63.200 0.020 0.000 0.911 211 S HN 0.762 nan 8.310 nan 0.000 0.490 212 T N 2.513 117.091 114.554 0.040 0.000 2.738 212 T HA 0.342 4.696 4.350 0.008 0.000 0.298 212 T C 0.145 174.837 174.700 -0.013 0.000 0.962 212 T CA -0.339 61.773 62.100 0.020 0.000 0.972 212 T CB 0.679 69.567 68.868 0.033 0.000 0.928 212 T HN 0.238 nan 8.240 nan 0.000 0.474 213 K N 2.743 123.130 120.400 -0.023 0.000 2.339 213 K HA 0.683 5.007 4.320 0.008 0.000 0.264 213 K C -1.127 175.447 176.600 -0.043 0.000 0.986 213 K CA -0.672 55.592 56.287 -0.038 0.000 0.866 213 K CB 2.122 34.603 32.500 -0.031 0.000 1.103 213 K HN 0.277 nan 8.250 nan 0.000 0.441 214 V N 2.749 122.625 119.914 -0.063 0.000 2.841 214 V HA 0.331 4.455 4.120 0.008 0.000 0.310 214 V C -1.547 174.495 176.094 -0.087 0.000 1.090 214 V CA -0.704 61.556 62.300 -0.067 0.000 0.930 214 V CB 2.230 34.009 31.823 -0.074 0.000 1.014 214 V HN 0.729 nan 8.190 nan 0.000 0.425 215 D N 4.045 124.405 120.400 -0.067 0.000 2.502 215 D HA 0.433 5.077 4.640 0.008 0.000 0.249 215 D C -1.008 175.261 176.300 -0.052 0.000 1.092 215 D CA -0.492 53.464 54.000 -0.073 0.000 0.839 215 D CB 2.261 43.035 40.800 -0.043 0.000 1.264 215 D HN 0.359 nan 8.370 nan 0.000 0.511 216 K N 2.116 122.474 120.400 -0.070 0.000 2.507 216 K HA 0.173 4.497 4.320 0.008 0.000 0.253 216 K C -0.524 176.087 176.600 0.018 0.000 0.969 216 K CA -0.730 55.544 56.287 -0.021 0.000 0.908 216 K CB 1.042 33.528 32.500 -0.023 0.000 1.127 216 K HN 0.118 nan 8.250 nan 0.000 0.437 217 K N 5.076 125.513 120.400 0.062 0.000 2.412 217 K HA 0.136 4.461 4.320 0.008 0.000 0.281 217 K C -0.478 176.220 176.600 0.162 0.000 1.027 217 K CA -0.159 56.199 56.287 0.118 0.000 0.989 217 K CB 0.334 32.903 32.500 0.115 0.000 0.935 217 K HN 0.623 nan 8.250 nan 0.000 0.475 218 I N 6.431 127.136 120.570 0.226 0.000 2.294 218 I HA 0.075 4.250 4.170 0.008 0.000 0.295 218 I C 0.049 176.431 176.117 0.442 0.000 1.098 218 I CA -0.985 60.474 61.300 0.265 0.000 1.277 218 I CB 0.422 38.517 38.000 0.158 0.000 1.434 218 I HN 0.276 nan 8.210 nan 0.000 0.498 219 V N 4.943 125.057 119.914 0.333 0.000 2.743 219 V HA 0.511 4.635 4.120 0.008 0.000 0.301 219 V C -2.130 174.159 176.094 0.325 0.000 1.057 219 V CA -2.139 60.334 62.300 0.288 0.000 1.006 219 V CB 0.497 32.409 31.823 0.149 0.000 1.024 219 V HN 0.491 nan 8.190 nan 0.000 0.473 220 P HA 0.243 nan 4.420 nan 0.000 0.271 220 P C -0.594 176.755 177.300 0.082 0.000 1.216 220 P CA -0.258 62.880 63.100 0.063 0.000 0.771 220 P CB 0.393 31.969 31.700 -0.206 0.000 0.864 221 R N 2.022 122.587 120.500 0.108 0.000 2.421 221 R HA 0.389 4.734 4.340 0.008 0.000 0.305 221 R C 0.939 177.260 176.300 0.036 0.000 1.039 221 R CA -0.371 55.773 56.100 0.073 0.000 1.003 221 R CB 0.053 30.399 30.300 0.076 0.000 0.959 221 R HN 0.524 nan 8.270 nan 0.000 0.427 222 A N 0.000 122.836 122.820 0.027 0.000 2.254 222 A HA 0.000 4.325 4.320 0.008 0.000 0.244 222 A CA 0.000 52.044 52.037 0.012 0.000 0.836 222 A CB 0.000 19.007 19.000 0.011 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486