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 1tpu_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GNSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.376 176.300 0.127 0.000 0.893 4 R CA 0.000 56.155 56.100 0.092 0.000 0.921 4 R CB 0.000 30.352 30.300 0.086 0.000 0.687 5 K N 3.240 123.725 120.400 0.141 0.000 2.416 5 K HA 0.106 4.426 4.320 -0.001 0.000 0.283 5 K C -0.343 176.397 176.600 0.233 0.000 1.037 5 K CA -0.150 56.243 56.287 0.177 0.000 0.995 5 K CB 0.406 33.005 32.500 0.166 0.000 0.938 5 K HN 0.364 nan 8.250 nan 0.000 0.475 6 F N 5.104 125.100 119.950 0.076 0.000 2.607 6 F HA 0.062 4.589 4.527 -0.001 0.000 0.374 6 F C -0.572 175.290 175.800 0.103 0.000 1.104 6 F CA 0.292 58.328 58.000 0.059 0.000 1.296 6 F CB 0.175 39.180 39.000 0.009 0.000 1.085 6 F HN 0.432 nan 8.300 nan 0.000 0.584 7 F N 7.622 127.285 119.950 -0.478 0.000 2.477 7 F HA 0.552 5.078 4.527 -0.001 0.000 0.335 7 F C -1.441 174.102 175.800 -0.428 0.000 1.130 7 F CA -1.001 56.794 58.000 -0.342 0.000 0.948 7 F CB 1.287 40.138 39.000 -0.249 0.000 1.154 7 F HN 0.328 nan 8.300 nan 0.000 0.439 8 V N 5.090 124.612 119.914 -0.653 0.000 2.531 8 V HA 0.931 5.050 4.120 -0.001 0.000 0.301 8 V C -0.541 175.317 176.094 -0.393 0.000 1.034 8 V CA -0.175 61.932 62.300 -0.321 0.000 0.865 8 V CB 1.194 33.001 31.823 -0.026 0.000 0.995 8 V HN 1.030 nan 8.190 nan 0.000 0.424 9 G N 3.594 112.312 108.800 -0.137 0.000 2.356 9 G HA2 0.631 4.591 3.960 -0.001 0.000 0.322 9 G HA3 0.631 4.591 3.960 -0.001 0.000 0.322 9 G C 0.004 174.942 174.900 0.064 0.000 1.125 9 G CA -0.329 44.721 45.100 -0.084 0.000 0.885 9 G HN 1.468 nan 8.290 nan 0.000 0.467 10 G N 0.929 109.731 108.800 0.004 0.000 2.347 10 G HA2 0.378 4.337 3.960 -0.001 0.000 0.314 10 G HA3 0.378 4.337 3.960 -0.001 0.000 0.314 10 G C -0.453 174.279 174.900 -0.280 0.000 1.126 10 G CA -0.585 44.372 45.100 -0.238 0.000 0.929 10 G HN 0.531 nan 8.290 nan 0.000 0.441 11 N N 2.480 121.093 118.700 -0.145 0.000 2.462 11 N HA 0.126 4.866 4.740 -0.001 0.000 0.242 11 N C 0.610 176.161 175.510 0.069 0.000 1.010 11 N CA -1.114 51.875 53.050 -0.103 0.000 0.939 11 N CB 0.543 39.000 38.487 -0.049 0.000 1.127 11 N HN 0.512 nan 8.380 nan 0.000 0.509 12 W N 3.622 124.873 121.300 -0.082 0.000 2.721 12 W HA 0.083 4.743 4.660 -0.000 0.000 0.245 12 W C 1.128 177.631 176.519 -0.026 0.000 1.276 12 W CA -0.345 56.960 57.345 -0.067 0.000 1.342 12 W CB -0.857 28.580 29.460 -0.038 0.000 1.135 12 W HN 0.543 nan 8.180 nan 0.000 0.654 13 K N -1.081 119.425 120.400 0.176 0.000 2.179 13 K HA -0.330 3.989 4.320 -0.001 0.000 0.144 13 K C 0.458 177.138 176.600 0.133 0.000 1.469 13 K CA 1.571 57.928 56.287 0.117 0.000 0.623 13 K CB -1.344 31.207 32.500 0.084 0.000 0.552 13 K HN 0.033 nan 8.250 nan 0.000 0.958 14 M N 2.446 122.109 119.600 0.105 0.000 2.852 14 M HA 0.144 4.624 4.480 -0.001 0.000 0.321 14 M C -1.289 175.069 176.300 0.096 0.000 1.337 14 M CA -0.022 55.341 55.300 0.105 0.000 1.406 14 M CB -0.179 32.471 32.600 0.084 0.000 1.152 14 M HN 0.304 nan 8.290 nan 0.000 0.508 15 N N 2.223 120.993 118.700 0.116 0.000 2.331 15 N HA 0.766 5.506 4.740 -0.001 0.000 0.280 15 N C -0.823 174.714 175.510 0.045 0.000 1.155 15 N CA -0.095 52.990 53.050 0.058 0.000 0.822 15 N CB 2.315 40.807 38.487 0.010 0.000 1.619 15 N HN 0.744 nan 8.380 nan 0.000 0.476 16 G N 1.053 109.832 108.800 -0.034 0.000 2.570 16 G HA2 0.097 4.057 3.960 -0.001 0.000 0.686 16 G HA3 0.097 4.057 3.960 -0.001 0.000 0.686 16 G C -1.887 172.908 174.900 -0.175 0.000 1.257 16 G CA -0.595 44.410 45.100 -0.159 0.000 0.846 16 G HN 0.867 nan 8.290 nan 0.000 0.627 17 D N -1.395 118.783 120.400 -0.371 0.000 2.626 17 D HA 0.545 5.185 4.640 -0.001 0.000 0.278 17 D C 1.020 176.926 176.300 -0.657 0.000 1.211 17 D CA -0.758 52.983 54.000 -0.432 0.000 0.903 17 D CB 0.670 41.385 40.800 -0.143 0.000 1.408 17 D HN 0.500 nan 8.370 nan 0.000 0.454 18 K N -0.427 119.608 120.400 -0.609 0.000 2.063 18 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 18 K C 1.709 178.135 176.600 -0.291 0.000 1.048 18 K CA 1.191 57.069 56.287 -0.682 0.000 0.928 18 K CB -0.014 32.120 32.500 -0.610 0.000 0.713 18 K HN 0.351 nan 8.250 nan 0.000 0.442 19 K N 0.837 121.126 120.400 -0.184 0.000 2.025 19 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 19 K C 2.301 178.846 176.600 -0.091 0.000 1.049 19 K CA 1.891 58.123 56.287 -0.091 0.000 0.933 19 K CB -0.052 32.400 32.500 -0.079 0.000 0.714 19 K HN 0.165 nan 8.250 nan 0.000 0.438 20 S N 0.648 116.263 115.700 -0.140 0.000 2.387 20 S HA -0.059 4.411 4.470 -0.001 0.000 0.226 20 S C 2.098 176.591 174.600 -0.178 0.000 1.026 20 S CA 0.609 58.721 58.200 -0.146 0.000 0.972 20 S CB -0.404 62.700 63.200 -0.161 0.000 0.814 20 S HN 0.309 nan 8.310 nan 0.000 0.477 21 L N 1.199 122.293 121.223 -0.216 0.000 2.240 21 L HA 0.151 4.491 4.340 -0.001 0.000 0.211 21 L C 2.895 179.795 176.870 0.050 0.000 1.106 21 L CA 0.833 55.557 54.840 -0.192 0.000 0.793 21 L CB -0.971 40.972 42.059 -0.192 0.000 0.927 21 L HN 0.533 nan 8.230 nan 0.000 0.446 22 G N -0.302 108.601 108.800 0.172 0.000 2.408 22 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 22 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 22 G C 1.455 176.409 174.900 0.091 0.000 1.150 22 G CA 0.604 45.839 45.100 0.226 0.000 0.776 22 G HN 0.416 nan 8.290 nan 0.000 0.542 23 E N -0.155 120.061 120.200 0.025 0.000 2.047 23 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 23 E C 2.404 179.020 176.600 0.027 0.000 0.987 23 E CA 0.884 57.288 56.400 0.007 0.000 0.799 23 E CB -0.218 29.460 29.700 -0.037 0.000 0.752 23 E HN 0.282 nan 8.360 nan 0.000 0.449 24 L N 1.169 122.365 121.223 -0.045 0.000 2.079 24 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 24 L C 2.111 179.004 176.870 0.038 0.000 1.081 24 L CA 1.537 56.340 54.840 -0.062 0.000 0.752 24 L CB -0.267 41.629 42.059 -0.270 0.000 0.896 24 L HN 0.254 nan 8.230 nan 0.000 0.433 25 I N -1.502 119.108 120.570 0.067 0.000 2.353 25 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 25 I C 2.370 178.551 176.117 0.106 0.000 1.119 25 I CA 1.167 62.538 61.300 0.118 0.000 1.417 25 I CB -0.341 37.714 38.000 0.090 0.000 1.078 25 I HN 0.384 nan 8.210 nan 0.000 0.421 26 H N 0.641 119.722 119.070 0.018 0.000 2.387 26 H HA -0.140 4.415 4.556 -0.000 0.000 0.299 26 H C 2.233 177.574 175.328 0.021 0.000 1.090 26 H CA 2.063 58.119 56.048 0.013 0.000 1.332 26 H CB 0.048 29.814 29.762 0.008 0.000 1.386 26 H HN 0.113 nan 8.280 nan 0.000 0.516 27 T N 0.511 115.131 114.554 0.109 0.000 2.708 27 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 27 T C 2.153 176.873 174.700 0.033 0.000 1.037 27 T CA 1.448 63.586 62.100 0.064 0.000 1.146 27 T CB -0.244 68.670 68.868 0.077 0.000 0.865 27 T HN 0.253 nan 8.240 nan 0.000 0.435 28 L N 0.987 122.250 121.223 0.067 0.000 2.093 28 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 28 L C 2.437 179.314 176.870 0.012 0.000 1.085 28 L CA 0.895 55.776 54.840 0.068 0.000 0.755 28 L CB -0.590 41.558 42.059 0.149 0.000 0.904 28 L HN 0.201 nan 8.230 nan 0.000 0.435 29 N N 0.478 119.167 118.700 -0.019 0.000 2.270 29 N HA -0.094 4.645 4.740 -0.001 0.000 0.181 29 N C 1.813 177.263 175.510 -0.099 0.000 1.016 29 N CA 1.382 54.396 53.050 -0.060 0.000 0.870 29 N CB -0.371 38.062 38.487 -0.089 0.000 0.979 29 N HN 0.299 nan 8.380 nan 0.000 0.431 30 G N -0.544 108.173 108.800 -0.139 0.000 2.712 30 G HA2 0.255 4.215 3.960 -0.001 0.000 0.212 30 G HA3 0.255 4.215 3.960 -0.001 0.000 0.212 30 G C 0.472 175.336 174.900 -0.061 0.000 1.142 30 G CA 0.422 45.446 45.100 -0.126 0.000 0.789 30 G HN 0.438 nan 8.290 nan 0.000 0.535 31 A N 0.003 122.799 122.820 -0.040 0.000 2.287 31 A HA 0.646 4.965 4.320 -0.001 0.000 0.273 31 A C 0.166 177.734 177.584 -0.026 0.000 1.091 31 A CA -0.531 51.492 52.037 -0.023 0.000 0.817 31 A CB 0.722 19.716 19.000 -0.011 0.000 1.069 31 A HN 0.119 nan 8.150 nan 0.000 0.492 32 K N 1.638 122.025 120.400 -0.021 0.000 2.250 32 K HA 0.509 4.828 4.320 -0.001 0.000 0.280 32 K C -1.416 175.170 176.600 -0.023 0.000 1.098 32 K CA 0.361 56.634 56.287 -0.023 0.000 0.916 32 K CB -0.502 31.986 32.500 -0.020 0.000 1.209 32 K HN 0.495 nan 8.250 nan 0.000 0.461 33 L N 2.779 123.986 121.223 -0.027 0.000 2.329 33 L HA 0.397 4.736 4.340 -0.001 0.000 0.279 33 L C 0.180 177.041 176.870 -0.014 0.000 1.014 33 L CA -1.244 53.581 54.840 -0.025 0.000 0.814 33 L CB 1.860 43.893 42.059 -0.043 0.000 1.257 33 L HN 0.604 nan 8.230 nan 0.000 0.424 34 S N 1.536 117.244 115.700 0.015 0.000 2.575 34 S HA 0.077 4.547 4.470 -0.001 0.000 0.295 34 S C 1.196 175.807 174.600 0.018 0.000 1.267 34 S CA 0.149 58.355 58.200 0.010 0.000 1.074 34 S CB 0.905 64.196 63.200 0.151 0.000 0.829 34 S HN 0.738 nan 8.310 nan 0.000 0.497 35 A N 4.178 126.990 122.820 -0.014 0.000 2.168 35 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 35 A C 1.527 179.135 177.584 0.039 0.000 1.152 35 A CA 0.997 53.038 52.037 0.006 0.000 0.716 35 A CB -0.190 18.804 19.000 -0.009 0.000 0.794 35 A HN 0.897 nan 8.150 nan 0.000 0.465 36 D N -0.192 120.249 120.400 0.069 0.000 2.340 36 D HA 0.014 4.654 4.640 -0.001 0.000 0.220 36 D C -0.136 176.264 176.300 0.167 0.000 1.039 36 D CA 0.629 54.701 54.000 0.120 0.000 0.866 36 D CB 0.189 41.085 40.800 0.160 0.000 0.913 36 D HN 0.255 nan 8.370 nan 0.000 0.523 37 T N 0.775 115.420 114.554 0.152 0.000 2.794 37 T HA 0.205 4.554 4.350 -0.001 0.000 0.280 37 T C -0.024 174.697 174.700 0.034 0.000 0.987 37 T CA -0.598 61.594 62.100 0.153 0.000 0.993 37 T CB 2.553 71.526 68.868 0.175 0.000 0.939 37 T HN -0.072 nan 8.240 nan 0.000 0.449 38 E N 2.793 122.980 120.200 -0.021 0.000 2.152 38 E HA 0.387 4.737 4.350 -0.001 0.000 0.285 38 E C -1.030 175.324 176.600 -0.410 0.000 1.043 38 E CA -0.491 55.834 56.400 -0.125 0.000 0.839 38 E CB 0.483 30.187 29.700 0.006 0.000 1.069 38 E HN 0.300 nan 8.360 nan 0.000 0.399 39 V N 5.878 125.612 119.914 -0.301 0.000 2.398 39 V HA 0.384 4.503 4.120 -0.001 0.000 0.286 39 V C -0.212 175.693 176.094 -0.314 0.000 1.026 39 V CA -0.648 61.459 62.300 -0.321 0.000 0.868 39 V CB 1.331 33.054 31.823 -0.166 0.000 0.982 39 V HN 0.560 nan 8.190 nan 0.000 0.443 40 V N 3.088 122.772 119.914 -0.383 0.000 2.760 40 V HA 0.707 4.827 4.120 -0.001 0.000 0.309 40 V C -0.590 175.379 176.094 -0.209 0.000 1.077 40 V CA -0.541 61.596 62.300 -0.273 0.000 0.910 40 V CB 1.651 33.212 31.823 -0.436 0.000 1.008 40 V HN 0.854 nan 8.190 nan 0.000 0.424 41 C N 4.071 123.231 119.300 -0.233 0.000 2.329 41 C HA 0.857 5.317 4.460 -0.001 0.000 0.329 41 C C 0.959 175.579 174.990 -0.616 0.000 1.275 41 C CA 0.009 58.728 59.018 -0.498 0.000 1.726 41 C CB 0.693 28.055 27.740 -0.630 0.000 2.291 41 C HN 1.298 nan 8.230 nan 0.000 0.514 42 G N 2.207 110.592 108.800 -0.691 0.000 2.504 42 G HA2 0.565 4.525 3.960 -0.001 0.000 0.326 42 G HA3 0.565 4.525 3.960 -0.001 0.000 0.326 42 G C -0.002 174.608 174.900 -0.485 0.000 1.073 42 G CA 0.028 44.870 45.100 -0.430 0.000 1.030 42 G HN 1.130 nan 8.290 nan 0.000 0.448 43 A N 4.545 127.160 122.820 -0.342 0.000 2.302 43 A HA 0.809 5.129 4.320 -0.001 0.000 0.285 43 A C -2.210 175.456 177.584 0.136 0.000 1.105 43 A CA -1.402 50.636 52.037 0.001 0.000 0.816 43 A CB 0.629 19.718 19.000 0.147 0.000 1.067 43 A HN 0.479 nan 8.150 nan 0.000 0.489 44 P HA -0.009 nan 4.420 nan 0.000 0.265 44 P C 1.001 178.361 177.300 0.099 0.000 1.187 44 P CA 0.730 63.938 63.100 0.179 0.000 0.766 44 P CB 0.641 32.501 31.700 0.266 0.000 0.820 45 S N 3.212 118.923 115.700 0.018 0.000 2.383 45 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 45 S C 1.833 176.405 174.600 -0.048 0.000 1.030 45 S CA 1.006 59.202 58.200 -0.006 0.000 1.002 45 S CB -1.274 61.912 63.200 -0.025 0.000 0.829 45 S HN 0.505 nan 8.310 nan 0.000 0.467 46 I N -0.310 120.165 120.570 -0.158 0.000 2.567 46 I HA -0.127 4.042 4.170 -0.001 0.000 0.257 46 I C 0.979 176.876 176.117 -0.367 0.000 1.184 46 I CA 1.250 62.364 61.300 -0.310 0.000 1.451 46 I CB -0.009 37.704 38.000 -0.477 0.000 1.089 46 I HN 0.266 nan 8.210 nan 0.000 0.441 47 Y N -0.264 120.093 120.300 0.095 0.000 2.485 47 Y HA 0.212 4.761 4.550 -0.001 0.000 0.260 47 Y C 1.716 177.754 175.900 0.231 0.000 1.173 47 Y CA -0.256 57.947 58.100 0.172 0.000 1.252 47 Y CB -0.296 38.291 38.460 0.212 0.000 1.123 47 Y HN 0.050 nan 8.280 nan 0.000 0.524 48 L N -0.224 121.136 121.223 0.229 0.000 2.046 48 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 48 L C 2.219 179.189 176.870 0.167 0.000 1.077 48 L CA 1.892 56.834 54.840 0.169 0.000 0.747 48 L CB -0.202 41.911 42.059 0.090 0.000 0.896 48 L HN 0.180 nan 8.230 nan 0.000 0.432 49 D N -0.169 120.330 120.400 0.165 0.000 2.097 49 D HA -0.257 4.383 4.640 -0.001 0.000 0.197 49 D C 2.029 178.447 176.300 0.196 0.000 0.984 49 D CA 1.126 55.214 54.000 0.146 0.000 0.826 49 D CB -0.096 40.778 40.800 0.123 0.000 0.973 49 D HN 0.212 nan 8.370 nan 0.000 0.460 50 F N 1.096 121.124 119.950 0.129 0.000 2.095 50 F HA -0.143 4.384 4.527 0.000 0.000 0.298 50 F C 2.085 177.970 175.800 0.141 0.000 1.104 50 F CA 2.037 60.121 58.000 0.141 0.000 1.232 50 F CB -0.582 38.537 39.000 0.198 0.000 0.987 50 F HN 0.019 nan 8.300 nan 0.000 0.475 51 A N 0.455 123.400 122.820 0.207 0.000 1.877 51 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 51 A C 2.205 179.795 177.584 0.011 0.000 1.186 51 A CA 1.804 53.901 52.037 0.100 0.000 0.620 51 A CB -0.826 18.322 19.000 0.247 0.000 0.822 51 A HN 0.404 nan 8.150 nan 0.000 0.443 52 R N 0.078 120.603 120.500 0.042 0.000 2.120 52 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 52 R C 2.052 178.348 176.300 -0.006 0.000 1.123 52 R CA 2.032 58.146 56.100 0.023 0.000 0.975 52 R CB -0.635 29.689 30.300 0.040 0.000 0.866 52 R HN 0.685 nan 8.270 nan 0.000 0.446 53 Q N -0.918 118.865 119.800 -0.028 0.000 2.311 53 Q HA -0.037 4.302 4.340 -0.001 0.000 0.203 53 Q C 1.438 177.384 176.000 -0.091 0.000 0.954 53 Q CA 1.128 56.904 55.803 -0.044 0.000 0.885 53 Q CB 0.213 28.935 28.738 -0.027 0.000 0.963 53 Q HN 0.033 nan 8.270 nan 0.000 0.471 54 K N -0.122 120.177 120.400 -0.168 0.000 2.244 54 K HA 0.165 4.485 4.320 -0.001 0.000 0.200 54 K C 0.165 176.715 176.600 -0.084 0.000 1.052 54 K CA 0.201 56.376 56.287 -0.187 0.000 0.980 54 K CB 0.327 32.580 32.500 -0.412 0.000 0.838 54 K HN 0.033 nan 8.250 nan 0.000 0.481 55 L N 2.381 123.574 121.223 -0.050 0.000 2.456 55 L HA 0.011 4.351 4.340 -0.001 0.000 0.272 55 L C -0.089 176.780 176.870 -0.001 0.000 1.189 55 L CA -0.313 54.528 54.840 0.002 0.000 0.846 55 L CB 0.420 42.499 42.059 0.033 0.000 1.111 55 L HN 0.220 nan 8.230 nan 0.000 0.475 56 D N 1.776 122.177 120.400 0.002 0.000 2.419 56 D HA -0.010 4.630 4.640 -0.001 0.000 0.236 56 D C 0.781 177.087 176.300 0.010 0.000 1.165 56 D CA 0.346 54.346 54.000 0.000 0.000 0.882 56 D CB 1.115 41.912 40.800 -0.005 0.000 1.201 56 D HN 0.652 nan 8.370 nan 0.000 0.443 57 A N 2.671 125.497 122.820 0.010 0.000 2.019 57 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 57 A C 1.846 179.446 177.584 0.026 0.000 1.164 57 A CA 1.610 53.658 52.037 0.018 0.000 0.644 57 A CB -0.470 18.540 19.000 0.016 0.000 0.805 57 A HN 0.689 nan 8.150 nan 0.000 0.449 58 K N -0.356 120.056 120.400 0.020 0.000 2.283 58 K HA 0.027 4.347 4.320 -0.001 0.000 0.202 58 K C 0.109 176.724 176.600 0.025 0.000 1.048 58 K CA 0.663 56.965 56.287 0.024 0.000 0.948 58 K CB -0.365 32.142 32.500 0.012 0.000 0.742 58 K HN 0.431 nan 8.250 nan 0.000 0.458 59 I N 2.634 123.216 120.570 0.021 0.000 2.352 59 I HA 0.151 4.321 4.170 -0.001 0.000 0.290 59 I C 0.634 176.771 176.117 0.035 0.000 1.036 59 I CA -0.656 60.653 61.300 0.015 0.000 1.336 59 I CB 1.407 39.422 38.000 0.026 0.000 1.407 59 I HN 0.160 nan 8.210 nan 0.000 0.497 60 G N 5.407 114.235 108.800 0.046 0.000 2.537 60 G HA2 0.527 4.487 3.960 -0.001 0.000 0.273 60 G HA3 0.527 4.487 3.960 -0.001 0.000 0.273 60 G C -0.606 174.333 174.900 0.065 0.000 1.189 60 G CA -0.325 44.849 45.100 0.124 0.000 0.881 60 G HN 0.363 nan 8.290 nan 0.000 0.535 61 V N 0.263 120.242 119.914 0.110 0.000 2.555 61 V HA 0.726 4.846 4.120 -0.001 0.000 0.302 61 V C 0.345 176.506 176.094 0.112 0.000 1.038 61 V CA -0.629 61.692 62.300 0.036 0.000 0.887 61 V CB 1.343 33.180 31.823 0.025 0.000 0.991 61 V HN 1.112 nan 8.190 nan 0.000 0.434 62 A N 3.326 126.157 122.820 0.019 0.000 2.365 62 A HA 0.941 5.261 4.320 -0.001 0.000 0.318 62 A C -0.027 177.561 177.584 0.007 0.000 1.091 62 A CA -0.364 51.717 52.037 0.072 0.000 0.763 62 A CB 1.513 20.533 19.000 0.033 0.000 1.248 62 A HN 1.293 nan 8.150 nan 0.000 0.442 63 A N 0.823 123.667 122.820 0.041 0.000 2.340 63 A HA 0.491 4.811 4.320 -0.001 0.000 0.268 63 A C 0.601 178.189 177.584 0.008 0.000 1.100 63 A CA -0.323 51.725 52.037 0.018 0.000 0.803 63 A CB 0.255 19.270 19.000 0.025 0.000 1.043 63 A HN 0.898 nan 8.150 nan 0.000 0.488 64 Q N -0.116 119.682 119.800 -0.004 0.000 2.432 64 Q HA 0.027 4.367 4.340 -0.001 0.000 0.205 64 Q C -0.148 175.848 176.000 -0.007 0.000 0.945 64 Q CA 0.672 56.471 55.803 -0.008 0.000 0.924 64 Q CB 0.143 28.878 28.738 -0.006 0.000 1.016 64 Q HN 0.724 nan 8.270 nan 0.000 0.503 65 N N -0.975 117.722 118.700 -0.005 0.000 3.043 65 N HA 0.271 5.011 4.740 -0.001 0.000 0.243 65 N C -1.903 173.611 175.510 0.007 0.000 1.347 65 N CA -0.646 52.400 53.050 -0.007 0.000 0.896 65 N CB 1.409 39.877 38.487 -0.032 0.000 1.501 65 N HN 0.142 nan 8.380 nan 0.000 0.504 66 C N -0.345 118.967 119.300 0.020 0.000 3.332 66 C HA 0.758 5.218 4.460 -0.001 0.000 0.329 66 C C -1.061 173.979 174.990 0.082 0.000 1.434 66 C CA -0.926 58.120 59.018 0.046 0.000 1.314 66 C CB 0.396 28.155 27.740 0.031 0.000 1.664 66 C HN 0.701 nan 8.230 nan 0.000 0.457 67 Y N 1.366 121.631 120.300 -0.058 0.000 2.593 67 Y HA 0.596 5.146 4.550 -0.000 0.000 0.330 67 Y C 1.443 177.290 175.900 -0.089 0.000 1.223 67 Y CA -0.588 57.438 58.100 -0.123 0.000 1.350 67 Y CB 1.281 39.620 38.460 -0.202 0.000 1.499 67 Y HN 0.849 nan 8.280 nan 0.000 0.554 68 K N 0.819 120.646 120.400 -0.956 0.000 2.397 68 K HA 0.422 4.741 4.320 -0.001 0.000 0.202 68 K C -1.118 175.012 176.600 -0.784 0.000 1.022 68 K CA 0.221 56.116 56.287 -0.654 0.000 1.141 68 K CB -0.229 31.845 32.500 -0.710 0.000 0.857 68 K HN 0.271 nan 8.250 nan 0.000 0.514 69 V N -3.904 115.659 119.914 -0.585 0.000 3.147 69 V HA 0.372 4.492 4.120 -0.001 0.000 0.306 69 V C -2.617 173.428 176.094 -0.081 0.000 1.209 69 V CA -2.080 59.913 62.300 -0.511 0.000 1.023 69 V CB 1.984 33.683 31.823 -0.207 0.000 1.059 69 V HN -0.233 nan 8.190 nan 0.000 0.435 70 P HA 0.080 nan 4.420 nan 0.000 0.221 70 P C -0.197 177.178 177.300 0.125 0.000 1.150 70 P CA 1.241 64.437 63.100 0.159 0.000 0.800 70 P CB 0.060 31.844 31.700 0.140 0.000 0.787 71 K N -3.614 116.864 120.400 0.130 0.000 2.658 71 K HA 0.641 4.961 4.320 -0.001 0.000 0.293 71 K C -0.721 176.003 176.600 0.206 0.000 1.026 71 K CA -0.822 55.551 56.287 0.143 0.000 0.871 71 K CB 1.096 33.650 32.500 0.090 0.000 1.524 71 K HN 0.045 nan 8.250 nan 0.000 0.400 72 G N -0.456 108.452 108.800 0.180 0.000 2.357 72 G HA2 0.339 4.298 3.960 -0.001 0.000 0.289 72 G HA3 0.339 4.298 3.960 -0.001 0.000 0.289 72 G C -1.442 173.452 174.900 -0.009 0.000 1.302 72 G CA -0.471 44.707 45.100 0.131 0.000 0.936 72 G HN 0.927 nan 8.290 nan 0.000 0.513 73 A N -0.098 122.518 122.820 -0.340 0.000 3.063 73 A HA 0.659 4.978 4.320 -0.001 0.000 0.263 73 A C -0.545 176.582 177.584 -0.762 0.000 1.736 73 A CA 0.027 51.793 52.037 -0.452 0.000 1.408 73 A CB -1.173 17.574 19.000 -0.422 0.000 1.108 73 A HN 0.930 nan 8.150 nan 0.000 0.621 74 F N 0.572 120.445 119.950 -0.128 0.000 2.550 74 F HA 0.210 4.736 4.527 -0.001 0.000 0.348 74 F C 0.695 176.382 175.800 -0.188 0.000 1.219 74 F CA -0.483 57.379 58.000 -0.230 0.000 1.203 74 F CB 0.845 39.574 39.000 -0.451 0.000 1.436 74 F HN 0.149 nan 8.300 nan 0.000 0.541 75 T N 1.117 115.641 114.554 -0.051 0.000 2.933 75 T HA 0.324 4.674 4.350 -0.001 0.000 0.306 75 T C 1.220 175.894 174.700 -0.044 0.000 1.045 75 T CA 1.578 63.651 62.100 -0.045 0.000 1.143 75 T CB 0.603 69.439 68.868 -0.054 0.000 1.003 75 T HN 0.999 nan 8.240 nan 0.000 0.540 76 G N 2.569 111.344 108.800 -0.043 0.000 2.241 76 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 76 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 76 G C 0.033 174.895 174.900 -0.064 0.000 0.998 76 G CA -0.257 44.810 45.100 -0.055 0.000 0.621 76 G HN 0.630 nan 8.290 nan 0.000 0.519 77 E N 0.561 120.722 120.200 -0.066 0.000 2.250 77 E HA 0.732 5.081 4.350 -0.001 0.000 0.265 77 E C 0.721 177.317 176.600 -0.006 0.000 1.033 77 E CA -0.259 56.104 56.400 -0.063 0.000 0.888 77 E CB 1.833 31.427 29.700 -0.177 0.000 1.151 77 E HN 0.862 nan 8.360 nan 0.000 0.412 78 I N -2.592 117.994 120.570 0.026 0.000 3.042 78 I HA 0.605 4.775 4.170 -0.001 0.000 0.310 78 I C -0.226 175.938 176.117 0.078 0.000 1.117 78 I CA -0.956 60.370 61.300 0.043 0.000 1.003 78 I CB 2.270 40.283 38.000 0.022 0.000 1.228 78 I HN 0.395 nan 8.210 nan 0.000 0.443 79 S N 1.566 117.312 115.700 0.078 0.000 2.648 79 S HA 0.630 5.100 4.470 -0.001 0.000 0.305 79 S C -2.250 172.384 174.600 0.057 0.000 1.094 79 S CA -1.465 56.796 58.200 0.102 0.000 0.983 79 S CB 1.698 64.976 63.200 0.130 0.000 1.101 79 S HN 0.549 nan 8.310 nan 0.000 0.514 80 P HA -0.147 nan 4.420 nan 0.000 0.217 80 P C 1.533 178.811 177.300 -0.038 0.000 1.151 80 P CA 2.197 65.270 63.100 -0.046 0.000 0.849 80 P CB -0.233 31.367 31.700 -0.166 0.000 0.787 81 A N -1.151 121.665 122.820 -0.006 0.000 1.902 81 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 81 A C 2.170 179.758 177.584 0.007 0.000 1.181 81 A CA 1.977 54.014 52.037 -0.001 0.000 0.623 81 A CB -1.373 17.643 19.000 0.027 0.000 0.818 81 A HN 0.139 nan 8.150 nan 0.000 0.443 82 M N -1.006 118.606 119.600 0.020 0.000 2.254 82 M HA -0.008 4.471 4.480 -0.001 0.000 0.265 82 M C 1.997 178.305 176.300 0.013 0.000 1.066 82 M CA 1.174 56.485 55.300 0.019 0.000 1.123 82 M CB -0.405 32.210 32.600 0.026 0.000 1.388 82 M HN 0.379 nan 8.290 nan 0.000 0.425 83 I N 0.279 120.854 120.570 0.008 0.000 2.202 83 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 83 I C 2.171 178.288 176.117 -0.001 0.000 1.091 83 I CA 1.402 62.706 61.300 0.007 0.000 1.368 83 I CB -0.252 37.750 38.000 0.003 0.000 1.058 83 I HN 0.195 nan 8.210 nan 0.000 0.410 84 K N 0.302 120.691 120.400 -0.018 0.000 2.147 84 K HA -0.222 4.097 4.320 -0.001 0.000 0.205 84 K C 1.703 178.296 176.600 -0.012 0.000 1.049 84 K CA 1.585 57.856 56.287 -0.027 0.000 0.936 84 K CB -0.239 32.234 32.500 -0.045 0.000 0.722 84 K HN 0.198 nan 8.250 nan 0.000 0.446 85 D N 0.740 121.138 120.400 -0.004 0.000 2.149 85 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 85 D C 1.418 177.725 176.300 0.011 0.000 0.990 85 D CA 0.899 54.901 54.000 0.004 0.000 0.839 85 D CB 0.089 40.894 40.800 0.009 0.000 0.948 85 D HN 0.022 nan 8.370 nan 0.000 0.460 86 I N -0.760 119.820 120.570 0.017 0.000 3.251 86 I HA 0.187 4.357 4.170 -0.001 0.000 0.277 86 I C 1.798 177.930 176.117 0.026 0.000 1.268 86 I CA 0.973 62.289 61.300 0.027 0.000 1.449 86 I CB 0.240 38.262 38.000 0.036 0.000 1.083 86 I HN 0.293 nan 8.210 nan 0.000 0.464 87 G N -0.059 108.750 108.800 0.015 0.000 2.163 87 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.213 87 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.213 87 G C 0.525 175.436 174.900 0.019 0.000 0.991 87 G CA -0.071 45.037 45.100 0.013 0.000 0.653 87 G HN 0.652 nan 8.290 nan 0.000 0.518 88 A N -0.114 122.720 122.820 0.024 0.000 2.351 88 A HA 0.865 5.185 4.320 -0.001 0.000 0.257 88 A C 1.245 178.842 177.584 0.021 0.000 1.087 88 A CA 0.852 52.915 52.037 0.044 0.000 0.798 88 A CB 1.086 20.116 19.000 0.050 0.000 1.033 88 A HN 1.757 nan 8.150 nan 0.000 0.488 89 A N 0.539 123.389 122.820 0.051 0.000 2.469 89 A HA 0.493 4.813 4.320 -0.001 0.000 0.245 89 A C -0.258 177.152 177.584 -0.290 0.000 1.221 89 A CA -0.139 51.825 52.037 -0.123 0.000 0.946 89 A CB 0.117 19.026 19.000 -0.152 0.000 1.049 89 A HN 0.759 nan 8.150 nan 0.000 0.529 90 W N -2.812 118.483 121.300 -0.009 0.000 3.029 90 W HA 0.602 5.262 4.660 -0.000 0.000 0.339 90 W C -0.854 175.651 176.519 -0.023 0.000 1.198 90 W CA -0.693 56.649 57.345 -0.006 0.000 1.148 90 W CB 1.728 31.208 29.460 0.033 0.000 1.451 90 W HN 0.003 nan 8.180 nan 0.000 0.564 91 V N 3.119 123.182 119.914 0.250 0.000 2.888 91 V HA 0.586 4.706 4.120 -0.001 0.000 0.309 91 V C -1.119 175.043 176.094 0.113 0.000 1.114 91 V CA -1.085 61.289 62.300 0.123 0.000 0.940 91 V CB 1.749 33.601 31.823 0.048 0.000 1.021 91 V HN 0.481 nan 8.190 nan 0.000 0.426 92 I N 6.827 127.431 120.570 0.058 0.000 2.342 92 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 92 I C -0.530 175.593 176.117 0.011 0.000 1.010 92 I CA -0.179 61.137 61.300 0.027 0.000 1.308 92 I CB 1.180 39.181 38.000 0.001 0.000 1.400 92 I HN 0.393 nan 8.210 nan 0.000 0.488 93 L N 5.048 126.272 121.223 0.002 0.000 2.401 93 L HA 0.563 4.903 4.340 -0.001 0.000 0.266 93 L C 0.724 177.584 176.870 -0.017 0.000 0.991 93 L CA -0.603 54.231 54.840 -0.011 0.000 0.818 93 L CB 1.993 44.039 42.059 -0.021 0.000 1.321 93 L HN 0.850 nan 8.230 nan 0.000 0.413 94 G N 1.287 110.076 108.800 -0.019 0.000 2.143 94 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.248 94 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.248 94 G C 0.216 175.106 174.900 -0.017 0.000 0.991 94 G CA 0.346 45.431 45.100 -0.024 0.000 0.689 94 G HN 0.803 nan 8.290 nan 0.000 0.522 95 N N 0.352 119.049 118.700 -0.005 0.000 2.381 95 N HA 0.155 4.894 4.740 -0.001 0.000 0.241 95 N C 1.919 177.444 175.510 0.024 0.000 1.279 95 N CA 0.878 53.929 53.050 0.002 0.000 0.896 95 N CB 0.718 39.211 38.487 0.009 0.000 1.118 95 N HN 0.590 nan 8.380 nan 0.000 0.438 96 S N 2.103 117.827 115.700 0.039 0.000 2.383 96 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 96 S C 1.374 176.068 174.600 0.157 0.000 1.030 96 S CA 1.430 59.707 58.200 0.129 0.000 1.002 96 S CB -0.368 62.878 63.200 0.077 0.000 0.829 96 S HN 0.746 nan 8.310 nan 0.000 0.467 97 E N 0.879 121.147 120.200 0.115 0.000 2.106 97 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 97 E C 2.478 179.216 176.600 0.231 0.000 0.984 97 E CA 0.777 57.267 56.400 0.148 0.000 0.806 97 E CB -0.041 29.773 29.700 0.190 0.000 0.750 97 E HN 0.269 nan 8.360 nan 0.000 0.458 98 R N 0.729 121.352 120.500 0.205 0.000 2.081 98 R HA -0.033 4.307 4.340 -0.001 0.000 0.235 98 R C 2.181 178.537 176.300 0.093 0.000 1.131 98 R CA 1.288 57.516 56.100 0.214 0.000 0.960 98 R CB -0.543 29.808 30.300 0.084 0.000 0.856 98 R HN 0.205 nan 8.270 nan 0.000 0.436 99 R N -0.716 119.745 120.500 -0.065 0.000 2.066 99 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 99 R C 1.843 177.903 176.300 -0.401 0.000 1.131 99 R CA 1.637 57.564 56.100 -0.288 0.000 0.955 99 R CB -0.261 29.712 30.300 -0.545 0.000 0.851 99 R HN 0.475 nan 8.270 nan 0.000 0.432 100 H N -1.502 117.570 119.070 0.002 0.000 2.681 100 H HA 0.139 4.694 4.556 -0.001 0.000 0.268 100 H C 1.697 176.965 175.328 -0.099 0.000 0.967 100 H CA 0.209 56.237 56.048 -0.034 0.000 1.233 100 H CB 0.706 30.451 29.762 -0.029 0.000 1.445 100 H HN -0.102 nan 8.280 nan 0.000 0.494 101 V N -0.459 119.394 119.914 -0.102 0.000 2.795 101 V HA -0.043 4.077 4.120 -0.001 0.000 0.243 101 V C 0.687 176.411 176.094 -0.616 0.000 1.069 101 V CA 1.153 63.220 62.300 -0.389 0.000 1.089 101 V CB -0.051 31.447 31.823 -0.542 0.000 0.756 101 V HN 0.270 nan 8.190 nan 0.000 0.471 102 F N 0.706 120.658 119.950 0.004 0.000 2.664 102 F HA 0.502 5.028 4.527 -0.001 0.000 0.303 102 F C 1.805 177.598 175.800 -0.011 0.000 1.092 102 F CA 0.367 58.367 58.000 -0.001 0.000 1.305 102 F CB -0.140 38.860 39.000 0.000 0.000 1.054 102 F HN 0.229 nan 8.300 nan 0.000 0.565 103 G N 0.868 109.694 108.800 0.043 0.000 2.203 103 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.263 103 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.263 103 G C 0.102 175.014 174.900 0.021 0.000 1.012 103 G CA -0.099 45.010 45.100 0.015 0.000 0.749 103 G HN 0.416 nan 8.290 nan 0.000 0.512 104 E N 0.948 121.164 120.200 0.026 0.000 2.376 104 E HA 0.375 4.724 4.350 -0.001 0.000 0.266 104 E C 1.074 177.656 176.600 -0.031 0.000 1.009 104 E CA 0.449 56.855 56.400 0.010 0.000 0.902 104 E CB 0.698 30.407 29.700 0.014 0.000 0.972 104 E HN 0.564 nan 8.360 nan 0.000 0.439 105 S N 2.305 117.993 115.700 -0.020 0.000 2.645 105 S HA 0.092 4.562 4.470 -0.001 0.000 0.266 105 S C 0.680 175.260 174.600 -0.034 0.000 1.258 105 S CA -0.841 57.342 58.200 -0.027 0.000 0.990 105 S CB 1.199 64.391 63.200 -0.012 0.000 0.967 105 S HN 0.428 nan 8.310 nan 0.000 0.556 106 D N 0.711 121.093 120.400 -0.030 0.000 2.123 106 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 106 D C 1.741 178.022 176.300 -0.031 0.000 0.992 106 D CA 1.671 55.653 54.000 -0.029 0.000 0.833 106 D CB -0.245 40.544 40.800 -0.019 0.000 0.954 106 D HN 0.875 nan 8.370 nan 0.000 0.455 107 E N 0.275 120.460 120.200 -0.026 0.000 2.031 107 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 107 E C 2.252 178.822 176.600 -0.049 0.000 0.994 107 E CA 0.556 56.938 56.400 -0.031 0.000 0.800 107 E CB -0.116 29.572 29.700 -0.021 0.000 0.752 107 E HN 0.082 nan 8.360 nan 0.000 0.447 108 L N 1.110 122.303 121.223 -0.049 0.000 2.017 108 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 108 L C 2.220 179.039 176.870 -0.085 0.000 1.073 108 L CA 1.598 56.394 54.840 -0.074 0.000 0.745 108 L CB -0.362 41.670 42.059 -0.046 0.000 0.894 108 L HN 0.264 nan 8.230 nan 0.000 0.432 109 I N -0.497 120.036 120.570 -0.062 0.000 2.286 109 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 109 I C 2.424 178.499 176.117 -0.070 0.000 1.115 109 I CA 1.248 62.511 61.300 -0.062 0.000 1.392 109 I CB -0.986 36.985 38.000 -0.049 0.000 1.065 109 I HN 0.442 nan 8.210 nan 0.000 0.418 110 G N -0.026 108.735 108.800 -0.065 0.000 2.402 110 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 110 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 110 G C 1.556 176.408 174.900 -0.080 0.000 1.162 110 G CA 0.372 45.432 45.100 -0.066 0.000 0.777 110 G HN 0.395 nan 8.290 nan 0.000 0.539 111 Q N 0.140 119.883 119.800 -0.094 0.000 2.124 111 Q HA -0.033 4.306 4.340 -0.001 0.000 0.202 111 Q C 2.570 178.495 176.000 -0.124 0.000 0.977 111 Q CA 1.158 56.890 55.803 -0.118 0.000 0.850 111 Q CB -0.107 28.535 28.738 -0.159 0.000 0.901 111 Q HN 0.420 nan 8.270 nan 0.000 0.429 112 K N 0.107 120.425 120.400 -0.136 0.000 2.057 112 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 112 K C 2.131 178.690 176.600 -0.069 0.000 1.049 112 K CA 1.297 57.517 56.287 -0.113 0.000 0.931 112 K CB -0.143 32.290 32.500 -0.112 0.000 0.714 112 K HN 0.018 nan 8.250 nan 0.000 0.440 113 V N 1.631 121.496 119.914 -0.081 0.000 2.287 113 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 113 V C 2.401 178.432 176.094 -0.104 0.000 1.053 113 V CA 2.159 64.402 62.300 -0.096 0.000 1.027 113 V CB -0.740 31.015 31.823 -0.113 0.000 0.646 113 V HN 0.383 nan 8.190 nan 0.000 0.447 114 A N -1.423 121.345 122.820 -0.086 0.000 1.933 114 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 114 A C 2.247 179.805 177.584 -0.043 0.000 1.175 114 A CA 1.976 53.966 52.037 -0.077 0.000 0.628 114 A CB -0.817 18.148 19.000 -0.059 0.000 0.814 114 A HN 0.735 nan 8.150 nan 0.000 0.444 115 H N -0.712 118.283 119.070 -0.125 0.000 2.372 115 H HA 0.085 4.640 4.556 -0.001 0.000 0.301 115 H C 2.301 177.566 175.328 -0.106 0.000 1.065 115 H CA 1.050 57.028 56.048 -0.117 0.000 1.364 115 H CB 0.067 29.745 29.762 -0.140 0.000 1.406 115 H HN 0.444 nan 8.280 nan 0.000 0.521 116 A N 1.200 123.906 122.820 -0.190 0.000 1.933 116 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 116 A C 2.606 180.058 177.584 -0.221 0.000 1.175 116 A CA 0.955 52.858 52.037 -0.222 0.000 0.628 116 A CB -0.712 18.215 19.000 -0.121 0.000 0.814 116 A HN 0.394 nan 8.150 nan 0.000 0.444 117 L N -0.907 120.204 121.223 -0.186 0.000 2.056 117 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 117 L C 3.091 179.857 176.870 -0.172 0.000 1.078 117 L CA 0.964 55.696 54.840 -0.181 0.000 0.749 117 L CB -0.535 41.417 42.059 -0.179 0.000 0.901 117 L HN 0.423 nan 8.230 nan 0.000 0.433 118 A N -0.466 122.254 122.820 -0.166 0.000 1.940 118 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 118 A C 2.069 179.551 177.584 -0.171 0.000 1.176 118 A CA 1.411 53.364 52.037 -0.139 0.000 0.631 118 A CB -0.307 18.637 19.000 -0.093 0.000 0.814 118 A HN 0.343 nan 8.150 nan 0.000 0.446 119 E N -1.267 118.775 120.200 -0.263 0.000 2.511 119 E HA 0.138 4.487 4.350 -0.001 0.000 0.196 119 E C 1.168 177.660 176.600 -0.181 0.000 1.066 119 E CA 0.688 56.941 56.400 -0.245 0.000 0.871 119 E CB -0.161 29.320 29.700 -0.365 0.000 0.863 119 E HN 0.824 nan 8.360 nan 0.000 0.520 120 G N 1.082 109.776 108.800 -0.176 0.000 2.141 120 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.231 120 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.231 120 G C 0.202 174.983 174.900 -0.199 0.000 0.984 120 G CA 0.023 45.025 45.100 -0.164 0.000 0.660 120 G HN 0.188 nan 8.290 nan 0.000 0.525 121 L N 0.604 121.699 121.223 -0.213 0.000 2.379 121 L HA 0.672 5.012 4.340 -0.001 0.000 0.269 121 L C 1.348 178.027 176.870 -0.319 0.000 1.084 121 L CA -0.405 54.286 54.840 -0.248 0.000 0.802 121 L CB 1.279 43.233 42.059 -0.174 0.000 1.175 121 L HN 0.188 nan 8.230 nan 0.000 0.448 122 G N 1.063 109.539 108.800 -0.540 0.000 2.444 122 G HA2 0.479 4.439 3.960 -0.001 0.000 0.268 122 G HA3 0.479 4.439 3.960 -0.001 0.000 0.268 122 G C -0.818 174.044 174.900 -0.063 0.000 1.203 122 G CA -0.280 44.428 45.100 -0.652 0.000 0.835 122 G HN 0.299 nan 8.290 nan 0.000 0.543 123 V N 2.800 122.785 119.914 0.119 0.000 2.448 123 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 123 V C 0.019 176.243 176.094 0.218 0.000 1.025 123 V CA -0.574 61.825 62.300 0.164 0.000 0.859 123 V CB 1.662 33.484 31.823 -0.002 0.000 0.988 123 V HN 0.613 nan 8.190 nan 0.000 0.431 124 I N 4.617 125.281 120.570 0.156 0.000 2.291 124 I HA 0.515 4.684 4.170 -0.001 0.000 0.292 124 I C 0.594 176.707 176.117 -0.007 0.000 1.064 124 I CA -0.080 61.218 61.300 -0.003 0.000 1.269 124 I CB 1.157 39.130 38.000 -0.046 0.000 1.418 124 I HN 0.684 nan 8.210 nan 0.000 0.485 125 A N 6.633 129.441 122.820 -0.020 0.000 2.260 125 A HA 0.557 4.877 4.320 -0.001 0.000 0.314 125 A C -0.404 177.168 177.584 -0.021 0.000 1.257 125 A CA -0.396 51.629 52.037 -0.020 0.000 0.871 125 A CB 0.402 19.389 19.000 -0.021 0.000 1.166 125 A HN 0.777 nan 8.150 nan 0.000 0.522 126 C N 3.096 122.383 119.300 -0.022 0.000 2.358 126 C HA 0.768 5.227 4.460 -0.001 0.000 0.342 126 C C 0.439 175.426 174.990 -0.006 0.000 1.234 126 C CA -0.458 58.547 59.018 -0.022 0.000 1.969 126 C CB -0.518 27.201 27.740 -0.035 0.000 2.346 126 C HN 0.780 nan 8.230 nan 0.000 0.525 127 I N 0.311 120.891 120.570 0.016 0.000 3.145 127 I HA 1.054 5.223 4.170 -0.001 0.000 0.313 127 I C -0.062 176.104 176.117 0.082 0.000 1.122 127 I CA -0.632 60.699 61.300 0.052 0.000 0.987 127 I CB 2.260 40.299 38.000 0.065 0.000 1.236 127 I HN 0.844 nan 8.210 nan 0.000 0.453 128 G N 1.655 110.526 108.800 0.119 0.000 2.386 128 G HA2 0.389 4.348 3.960 -0.001 0.000 0.302 128 G HA3 0.389 4.348 3.960 -0.001 0.000 0.302 128 G C -1.904 173.060 174.900 0.107 0.000 1.629 128 G CA -0.685 44.467 45.100 0.085 0.000 0.917 128 G HN 0.963 nan 8.290 nan 0.000 0.676 129 E N 0.955 121.235 120.200 0.132 0.000 2.232 129 E HA 0.719 5.068 4.350 -0.001 0.000 0.264 129 E C -0.437 176.230 176.600 0.112 0.000 0.973 129 E CA -0.702 55.778 56.400 0.133 0.000 0.849 129 E CB 1.899 31.707 29.700 0.180 0.000 1.198 129 E HN 0.341 nan 8.360 nan 0.000 0.407 130 K N 0.427 120.879 120.400 0.086 0.000 2.098 130 K HA 0.217 4.537 4.320 -0.001 0.000 0.244 130 K C 0.968 177.691 176.600 0.206 0.000 1.014 130 K CA -0.561 55.767 56.287 0.069 0.000 0.917 130 K CB 0.602 33.080 32.500 -0.037 0.000 1.072 130 K HN 0.373 nan 8.250 nan 0.000 0.477 131 L N 1.908 123.248 121.223 0.195 0.000 2.012 131 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 131 L C 1.621 178.498 176.870 0.010 0.000 1.073 131 L CA 2.047 56.941 54.840 0.091 0.000 0.748 131 L CB -0.552 41.533 42.059 0.043 0.000 0.891 131 L HN 0.891 nan 8.230 nan 0.000 0.431 132 D N -1.305 119.104 120.400 0.015 0.000 2.221 132 D HA -0.265 4.375 4.640 -0.001 0.000 0.204 132 D C 1.658 177.965 176.300 0.012 0.000 0.982 132 D CA 1.650 55.651 54.000 0.002 0.000 0.857 132 D CB -0.312 40.490 40.800 0.004 0.000 0.934 132 D HN 0.605 nan 8.370 nan 0.000 0.475 133 E N 0.107 120.329 120.200 0.037 0.000 2.076 133 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 133 E C 2.220 178.847 176.600 0.044 0.000 0.979 133 E CA 0.474 56.900 56.400 0.043 0.000 0.807 133 E CB 0.044 29.782 29.700 0.062 0.000 0.761 133 E HN 0.058 nan 8.360 nan 0.000 0.454 134 R N 1.858 122.400 120.500 0.070 0.000 2.080 134 R HA -0.166 4.173 4.340 -0.001 0.000 0.236 134 R C 1.711 177.997 176.300 -0.024 0.000 1.137 134 R CA 1.909 58.040 56.100 0.052 0.000 0.943 134 R CB -0.273 30.053 30.300 0.043 0.000 0.846 134 R HN 0.146 nan 8.270 nan 0.000 0.431 135 E N -0.342 119.825 120.200 -0.055 0.000 2.150 135 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 135 E C 1.668 178.249 176.600 -0.032 0.000 0.985 135 E CA 1.072 57.435 56.400 -0.061 0.000 0.814 135 E CB -0.161 29.497 29.700 -0.069 0.000 0.752 135 E HN 0.503 nan 8.360 nan 0.000 0.466 136 A N 0.572 123.383 122.820 -0.016 0.000 2.239 136 A HA 0.122 4.442 4.320 -0.001 0.000 0.209 136 A C 1.793 179.373 177.584 -0.006 0.000 1.171 136 A CA 0.894 52.926 52.037 -0.008 0.000 0.768 136 A CB -0.621 18.379 19.000 0.001 0.000 0.790 136 A HN 0.349 nan 8.150 nan 0.000 0.478 137 G N -0.211 108.585 108.800 -0.007 0.000 2.153 137 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 137 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 137 G C 0.539 175.434 174.900 -0.008 0.000 0.994 137 G CA 0.549 45.645 45.100 -0.007 0.000 0.698 137 G HN 1.339 nan 8.290 nan 0.000 0.521 138 I N -2.673 117.895 120.570 -0.004 0.000 3.884 138 I HA 0.335 4.504 4.170 -0.001 0.000 0.330 138 I C 1.730 177.829 176.117 -0.029 0.000 1.451 138 I CA 0.325 61.616 61.300 -0.015 0.000 1.165 138 I CB -0.205 37.794 38.000 -0.002 0.000 1.097 138 I HN -0.082 nan 8.210 nan 0.000 0.404 139 T N 0.835 115.378 114.554 -0.018 0.000 2.665 139 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 139 T C 1.670 176.279 174.700 -0.152 0.000 1.035 139 T CA 2.132 64.222 62.100 -0.016 0.000 1.151 139 T CB -0.183 68.710 68.868 0.042 0.000 0.862 139 T HN 0.547 nan 8.240 nan 0.000 0.438 140 E N 0.410 120.449 120.200 -0.268 0.000 2.077 140 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 140 E C 2.330 178.523 176.600 -0.678 0.000 0.989 140 E CA 1.108 57.124 56.400 -0.641 0.000 0.800 140 E CB 0.010 29.386 29.700 -0.541 0.000 0.746 140 E HN 0.291 nan 8.360 nan 0.000 0.452 141 K N 0.024 120.262 120.400 -0.270 0.000 2.026 141 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 141 K C 2.017 178.583 176.600 -0.058 0.000 1.048 141 K CA 0.751 56.984 56.287 -0.090 0.000 0.929 141 K CB -0.572 31.917 32.500 -0.019 0.000 0.713 141 K HN -0.032 nan 8.250 nan 0.000 0.439 142 V N 0.926 120.802 119.914 -0.063 0.000 2.261 142 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 142 V C 2.222 178.303 176.094 -0.023 0.000 1.047 142 V CA 2.000 64.291 62.300 -0.015 0.000 1.015 142 V CB -0.566 31.267 31.823 0.017 0.000 0.642 142 V HN 0.262 nan 8.190 nan 0.000 0.446 143 V N -3.399 116.471 119.914 -0.074 0.000 2.667 143 V HA -0.098 4.021 4.120 -0.001 0.000 0.252 143 V C 2.290 178.376 176.094 -0.014 0.000 1.065 143 V CA 1.459 63.735 62.300 -0.039 0.000 1.083 143 V CB -1.006 30.788 31.823 -0.049 0.000 0.692 143 V HN 0.337 nan 8.190 nan 0.000 0.468 144 F N 1.547 121.373 119.950 -0.206 0.000 2.259 144 F HA 0.103 4.629 4.527 -0.000 0.000 0.298 144 F C 2.448 178.037 175.800 -0.353 0.000 1.088 144 F CA 1.357 59.104 58.000 -0.423 0.000 1.358 144 F CB -0.864 38.026 39.000 -0.184 0.000 1.040 144 F HN 0.357 nan 8.300 nan 0.000 0.505 145 E N 0.455 120.673 120.200 0.030 0.000 2.047 145 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 145 E C 2.056 178.630 176.600 -0.044 0.000 0.987 145 E CA 1.468 57.873 56.400 0.009 0.000 0.799 145 E CB -0.202 29.517 29.700 0.032 0.000 0.752 145 E HN 0.431 nan 8.360 nan 0.000 0.449 146 Q N -0.606 119.166 119.800 -0.047 0.000 2.119 146 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 146 Q C 2.174 178.113 176.000 -0.102 0.000 0.972 146 Q CA 1.788 57.561 55.803 -0.051 0.000 0.847 146 Q CB -0.024 28.702 28.738 -0.020 0.000 0.903 146 Q HN 0.290 nan 8.270 nan 0.000 0.433 147 T N 1.056 115.487 114.554 -0.204 0.000 2.777 147 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 147 T C 1.727 176.213 174.700 -0.358 0.000 1.040 147 T CA 1.473 63.382 62.100 -0.318 0.000 1.141 147 T CB -0.108 68.415 68.868 -0.575 0.000 0.868 147 T HN 0.107 nan 8.240 nan 0.000 0.444 148 K N 1.941 122.092 120.400 -0.415 0.000 2.103 148 K HA 0.058 4.378 4.320 -0.001 0.000 0.207 148 K C 2.225 178.835 176.600 0.015 0.000 1.048 148 K CA 1.402 57.641 56.287 -0.080 0.000 0.930 148 K CB -0.698 31.840 32.500 0.064 0.000 0.716 148 K HN 0.245 nan 8.250 nan 0.000 0.444 149 A N 0.616 123.422 122.820 -0.023 0.000 1.908 149 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 149 A C 2.229 179.806 177.584 -0.013 0.000 1.181 149 A CA 1.828 53.859 52.037 -0.009 0.000 0.627 149 A CB -0.642 18.344 19.000 -0.023 0.000 0.818 149 A HN 0.359 nan 8.150 nan 0.000 0.445 150 I N -0.420 120.136 120.570 -0.023 0.000 2.163 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 150 I C 3.005 179.114 176.117 -0.013 0.000 1.081 150 I CA 1.004 62.283 61.300 -0.035 0.000 1.353 150 I CB -0.413 37.569 38.000 -0.030 0.000 1.054 150 I HN 0.334 nan 8.210 nan 0.000 0.407 151 A N 0.482 123.380 122.820 0.130 0.000 1.917 151 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 151 A C 1.930 179.630 177.584 0.193 0.000 1.182 151 A CA 2.285 54.520 52.037 0.331 0.000 0.633 151 A CB -0.760 18.604 19.000 0.607 0.000 0.819 151 A HN 0.386 nan 8.150 nan 0.000 0.448 152 D N -0.010 120.470 120.400 0.135 0.000 2.265 152 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 152 D C 0.897 177.209 176.300 0.019 0.000 0.977 152 D CA 0.883 54.933 54.000 0.083 0.000 0.871 152 D CB -0.233 40.604 40.800 0.061 0.000 0.925 152 D HN 0.486 nan 8.370 nan 0.000 0.485 153 N N -0.120 118.562 118.700 -0.031 0.000 2.214 153 N HA 0.043 4.782 4.740 -0.001 0.000 0.214 153 N C -0.594 174.821 175.510 -0.158 0.000 1.132 153 N CA 0.045 53.047 53.050 -0.081 0.000 0.856 153 N CB 2.041 40.478 38.487 -0.084 0.000 1.020 153 N HN -0.045 nan 8.380 nan 0.000 0.509 154 V N 1.233 121.013 119.914 -0.223 0.000 2.409 154 V HA 0.239 4.358 4.120 -0.001 0.000 0.291 154 V C 0.895 176.818 176.094 -0.284 0.000 1.020 154 V CA -0.524 61.517 62.300 -0.432 0.000 0.848 154 V CB 2.327 33.513 31.823 -1.061 0.000 0.990 154 V HN -0.038 nan 8.190 nan 0.000 0.430 155 K N 1.888 122.165 120.400 -0.206 0.000 2.121 155 K HA 0.101 4.421 4.320 -0.001 0.000 0.203 155 K C 0.209 176.769 176.600 -0.067 0.000 1.041 155 K CA 0.545 56.782 56.287 -0.084 0.000 0.969 155 K CB 0.252 32.716 32.500 -0.059 0.000 0.799 155 K HN 0.673 nan 8.250 nan 0.000 0.456 156 D N -0.843 119.479 120.400 -0.130 0.000 2.414 156 D HA 0.101 4.741 4.640 -0.001 0.000 0.232 156 D C -0.379 175.849 176.300 -0.121 0.000 1.070 156 D CA -0.546 53.421 54.000 -0.054 0.000 0.839 156 D CB 0.524 41.299 40.800 -0.042 0.000 1.079 156 D HN 0.040 nan 8.370 nan 0.000 0.521 157 W N 2.234 123.532 121.300 -0.002 0.000 2.961 157 W HA -0.010 4.650 4.660 -0.001 0.000 0.240 157 W C 2.296 178.817 176.519 0.002 0.000 1.305 157 W CA 0.420 57.768 57.345 0.004 0.000 1.465 157 W CB 0.027 29.496 29.460 0.016 0.000 1.135 157 W HN 0.499 nan 8.180 nan 0.000 0.688 158 S N -0.135 115.658 115.700 0.155 0.000 2.515 158 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 158 S C 1.333 175.972 174.600 0.064 0.000 0.987 158 S CA 0.642 58.907 58.200 0.109 0.000 0.936 158 S CB -0.189 63.053 63.200 0.069 0.000 0.766 158 S HN 0.312 nan 8.310 nan 0.000 0.528 159 K N 0.855 121.255 120.400 -0.000 0.000 2.399 159 K HA 0.344 4.664 4.320 -0.001 0.000 0.204 159 K C -0.798 175.808 176.600 0.011 0.000 1.023 159 K CA -0.105 56.137 56.287 -0.075 0.000 1.127 159 K CB 1.053 33.431 32.500 -0.203 0.000 0.856 159 K HN 0.214 nan 8.250 nan 0.000 0.514 160 V N 1.658 121.614 119.914 0.070 0.000 2.483 160 V HA 0.307 4.426 4.120 -0.001 0.000 0.295 160 V C -0.281 175.885 176.094 0.120 0.000 1.035 160 V CA -0.881 61.468 62.300 0.081 0.000 0.896 160 V CB 2.037 33.843 31.823 -0.027 0.000 0.986 160 V HN -0.191 nan 8.190 nan 0.000 0.447 161 V N 5.933 125.862 119.914 0.026 0.000 2.531 161 V HA 0.465 4.584 4.120 -0.001 0.000 0.301 161 V C -0.268 175.771 176.094 -0.092 0.000 1.034 161 V CA -0.511 61.697 62.300 -0.153 0.000 0.865 161 V CB 1.822 33.273 31.823 -0.621 0.000 0.995 161 V HN 0.636 nan 8.190 nan 0.000 0.424 162 L N 4.031 125.230 121.223 -0.041 0.000 2.312 162 L HA 0.791 5.131 4.340 -0.001 0.000 0.281 162 L C 0.382 177.213 176.870 -0.064 0.000 1.070 162 L CA -0.324 54.504 54.840 -0.020 0.000 0.805 162 L CB 1.535 43.607 42.059 0.021 0.000 1.174 162 L HN 0.746 nan 8.230 nan 0.000 0.434 163 A N 3.199 125.993 122.820 -0.044 0.000 2.310 163 A HA 0.379 4.698 4.320 -0.001 0.000 0.304 163 A C -1.264 176.321 177.584 0.002 0.000 1.231 163 A CA -0.409 51.606 52.037 -0.036 0.000 0.799 163 A CB 0.501 19.467 19.000 -0.057 0.000 1.162 163 A HN 0.554 nan 8.150 nan 0.000 0.486 164 Y N 2.876 123.110 120.300 -0.111 0.000 2.404 164 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 164 Y C 0.061 175.887 175.900 -0.124 0.000 0.995 164 Y CA -0.792 57.260 58.100 -0.080 0.000 1.201 164 Y CB 0.705 39.142 38.460 -0.038 0.000 1.151 164 Y HN 0.707 nan 8.280 nan 0.000 0.517 165 E N 8.018 127.871 120.200 -0.579 0.000 2.518 165 E HA 0.329 4.679 4.350 -0.001 0.000 0.240 165 E C -3.083 173.086 176.600 -0.717 0.000 0.996 165 E CA -2.445 53.541 56.400 -0.690 0.000 0.768 165 E CB 0.918 30.381 29.700 -0.396 0.000 1.329 165 E HN 0.355 nan 8.360 nan 0.000 0.408 166 P HA -0.103 nan 4.420 nan 0.000 0.261 166 P C 1.051 177.903 177.300 -0.747 0.000 1.183 166 P CA -0.095 62.471 63.100 -0.891 0.000 0.761 166 P CB 1.421 32.379 31.700 -1.236 0.000 0.785 167 V N 4.259 123.921 119.914 -0.419 0.000 2.490 167 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 167 V C 2.251 178.239 176.094 -0.176 0.000 1.061 167 V CA 1.804 63.952 62.300 -0.253 0.000 1.064 167 V CB -1.423 30.278 31.823 -0.204 0.000 0.670 167 V HN 0.710 nan 8.190 nan 0.000 0.461 168 W N 0.641 121.902 121.300 -0.064 0.000 2.525 168 W HA 0.114 4.773 4.660 -0.002 0.000 0.259 168 W C 1.798 178.305 176.519 -0.020 0.000 1.253 168 W CA 0.804 58.127 57.345 -0.037 0.000 1.262 168 W CB -0.691 28.758 29.460 -0.017 0.000 1.122 168 W HN 0.313 nan 8.180 nan 0.000 0.607 169 A N 0.802 123.420 122.820 -0.337 0.000 2.267 169 A HA 0.268 4.587 4.320 -0.001 0.000 0.213 169 A C 0.773 178.259 177.584 -0.162 0.000 1.192 169 A CA -0.196 51.691 52.037 -0.250 0.000 0.851 169 A CB -0.431 18.243 19.000 -0.544 0.000 0.881 169 A HN 0.177 nan 8.150 nan 0.000 0.494 170 I N 0.374 120.843 120.570 -0.168 0.000 2.337 170 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 170 I C 1.531 177.619 176.117 -0.048 0.000 1.046 170 I CA 0.654 61.884 61.300 -0.117 0.000 1.324 170 I CB 0.784 38.706 38.000 -0.130 0.000 1.409 170 I HN 0.387 nan 8.210 nan 0.000 0.494 171 G N 4.043 112.822 108.800 -0.035 0.000 2.205 171 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.269 171 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.269 171 G C 0.986 175.890 174.900 0.006 0.000 0.977 171 G CA 1.060 46.153 45.100 -0.011 0.000 0.652 171 G HN 0.704 nan 8.290 nan 0.000 0.539 172 T N -2.948 111.617 114.554 0.019 0.000 3.014 172 T HA 0.391 4.740 4.350 -0.001 0.000 0.263 172 T C 2.592 177.321 174.700 0.049 0.000 1.078 172 T CA 1.773 63.899 62.100 0.043 0.000 1.135 172 T CB 0.112 69.027 68.868 0.079 0.000 0.895 172 T HN 2.159 nan 8.240 nan 0.000 0.480 173 G N 1.263 110.092 108.800 0.048 0.000 2.217 173 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 173 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 173 G C 0.188 175.138 174.900 0.084 0.000 0.990 173 G CA 0.162 45.293 45.100 0.052 0.000 0.627 173 G HN 0.813 nan 8.290 nan 0.000 0.522 174 K N 2.755 123.232 120.400 0.127 0.000 2.183 174 K HA 0.536 4.855 4.320 -0.001 0.000 0.272 174 K C 0.523 177.282 176.600 0.264 0.000 1.113 174 K CA 0.182 56.590 56.287 0.201 0.000 0.949 174 K CB -0.305 32.351 32.500 0.261 0.000 1.365 174 K HN 0.160 nan 8.250 nan 0.000 0.420 175 T N 2.379 117.052 114.554 0.198 0.000 2.913 175 T HA 0.335 4.685 4.350 -0.001 0.000 0.297 175 T C 0.195 175.059 174.700 0.274 0.000 1.029 175 T CA -0.355 61.865 62.100 0.201 0.000 1.104 175 T CB 1.168 70.113 68.868 0.128 0.000 0.964 175 T HN 0.652 nan 8.240 nan 0.000 0.532 176 A N 2.945 125.917 122.820 0.254 0.000 2.483 176 A HA 0.453 4.773 4.320 -0.001 0.000 0.238 176 A C 1.122 178.756 177.584 0.083 0.000 1.070 176 A CA -0.549 51.666 52.037 0.296 0.000 0.770 176 A CB -0.289 18.810 19.000 0.164 0.000 1.008 176 A HN 0.947 nan 8.150 nan 0.000 0.497 177 T N 0.298 114.921 114.554 0.114 0.000 2.860 177 T HA 0.306 4.656 4.350 -0.001 0.000 0.299 177 T C -1.778 172.898 174.700 -0.040 0.000 1.045 177 T CA -0.892 61.225 62.100 0.028 0.000 1.071 177 T CB 0.365 69.257 68.868 0.038 0.000 0.985 177 T HN 0.373 nan 8.240 nan 0.000 0.537 178 P HA -0.147 nan 4.420 nan 0.000 0.217 178 P C 1.418 178.677 177.300 -0.069 0.000 1.151 178 P CA 1.236 64.290 63.100 -0.076 0.000 0.849 178 P CB 0.024 31.696 31.700 -0.046 0.000 0.787 179 Q N -1.174 118.606 119.800 -0.034 0.000 2.212 179 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 179 Q C 2.262 178.268 176.000 0.010 0.000 0.950 179 Q CA 1.154 56.944 55.803 -0.021 0.000 0.863 179 Q CB -0.710 28.021 28.738 -0.012 0.000 0.944 179 Q HN 0.380 nan 8.270 nan 0.000 0.465 180 Q N -0.045 119.782 119.800 0.045 0.000 2.046 180 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 180 Q C 2.053 178.134 176.000 0.136 0.000 0.975 180 Q CA 1.392 57.267 55.803 0.121 0.000 0.836 180 Q CB -0.222 28.645 28.738 0.215 0.000 0.896 180 Q HN 0.439 nan 8.270 nan 0.000 0.428 181 A N 0.676 123.527 122.820 0.051 0.000 1.898 181 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 181 A C 2.019 179.557 177.584 -0.076 0.000 1.181 181 A CA 1.678 53.731 52.037 0.028 0.000 0.620 181 A CB -0.568 18.251 19.000 -0.301 0.000 0.819 181 A HN 0.290 nan 8.150 nan 0.000 0.442 182 Q N 0.247 119.981 119.800 -0.111 0.000 2.061 182 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 182 Q C 1.954 177.966 176.000 0.020 0.000 0.984 182 Q CA 2.357 58.116 55.803 -0.073 0.000 0.846 182 Q CB -0.421 28.271 28.738 -0.076 0.000 0.902 182 Q HN 0.740 nan 8.270 nan 0.000 0.421 183 E N -1.007 119.208 120.200 0.026 0.000 2.070 183 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 183 E C 1.786 178.411 176.600 0.042 0.000 1.004 183 E CA 1.808 58.231 56.400 0.038 0.000 0.805 183 E CB 0.018 29.739 29.700 0.035 0.000 0.744 183 E HN 0.335 nan 8.360 nan 0.000 0.451 184 V N 0.710 120.631 119.914 0.013 0.000 2.453 184 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 184 V C 2.175 178.270 176.094 0.001 0.000 1.048 184 V CA 1.808 64.044 62.300 -0.105 0.000 1.049 184 V CB -0.691 30.820 31.823 -0.520 0.000 0.672 184 V HN 0.394 nan 8.190 nan 0.000 0.457 185 H N -0.239 118.789 119.070 -0.070 0.000 2.387 185 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 185 H C 2.431 177.780 175.328 0.035 0.000 1.090 185 H CA 1.725 57.774 56.048 0.002 0.000 1.332 185 H CB 0.327 30.120 29.762 0.051 0.000 1.386 185 H HN 0.517 nan 8.280 nan 0.000 0.516 186 E N 1.291 121.592 120.200 0.169 0.000 2.107 186 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 186 E C 1.911 178.588 176.600 0.128 0.000 0.982 186 E CA 0.586 57.060 56.400 0.123 0.000 0.809 186 E CB 0.246 30.004 29.700 0.096 0.000 0.756 186 E HN 0.361 nan 8.360 nan 0.000 0.459 187 K N 0.066 120.558 120.400 0.152 0.000 2.103 187 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 187 K C 2.092 178.895 176.600 0.338 0.000 1.052 187 K CA 0.514 56.955 56.287 0.258 0.000 0.945 187 K CB -0.010 32.660 32.500 0.283 0.000 0.722 187 K HN 0.102 nan 8.250 nan 0.000 0.443 188 L N 1.356 122.734 121.223 0.259 0.000 2.046 188 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 188 L C 2.277 179.230 176.870 0.139 0.000 1.077 188 L CA 1.605 56.566 54.840 0.202 0.000 0.747 188 L CB -0.561 41.525 42.059 0.044 0.000 0.896 188 L HN 0.086 nan 8.230 nan 0.000 0.432 189 R N -1.088 119.468 120.500 0.093 0.000 2.148 189 R HA -0.097 4.243 4.340 -0.001 0.000 0.227 189 R C 2.069 178.387 176.300 0.030 0.000 1.103 189 R CA 1.068 57.197 56.100 0.048 0.000 0.983 189 R CB -0.327 30.002 30.300 0.048 0.000 0.874 189 R HN 0.471 nan 8.270 nan 0.000 0.451 190 G N -0.619 108.214 108.800 0.054 0.000 2.430 190 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 190 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 190 G C 1.078 175.938 174.900 -0.066 0.000 1.146 190 G CA 0.127 45.225 45.100 -0.004 0.000 0.793 190 G HN 0.475 nan 8.290 nan 0.000 0.537 191 W N 1.285 122.470 121.300 -0.192 0.000 2.354 191 W HA -0.015 4.645 4.660 0.000 0.000 0.315 191 W C 2.317 178.754 176.519 -0.136 0.000 1.206 191 W CA 1.250 58.445 57.345 -0.249 0.000 1.290 191 W CB -0.211 28.946 29.460 -0.506 0.000 1.152 191 W HN 0.102 nan 8.180 nan 0.000 0.489 192 L N 0.808 122.139 121.223 0.180 0.000 2.079 192 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 192 L C 2.604 179.344 176.870 -0.216 0.000 1.081 192 L CA 1.962 56.779 54.840 -0.038 0.000 0.752 192 L CB -1.086 40.885 42.059 -0.147 0.000 0.896 192 L HN 0.028 nan 8.230 nan 0.000 0.433 193 K N 0.198 120.481 120.400 -0.194 0.000 2.057 193 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 193 K C 2.050 178.469 176.600 -0.302 0.000 1.049 193 K CA 1.958 58.119 56.287 -0.209 0.000 0.931 193 K CB -0.045 32.365 32.500 -0.150 0.000 0.714 193 K HN 0.423 nan 8.250 nan 0.000 0.440 194 T N -3.078 111.201 114.554 -0.457 0.000 3.067 194 T HA 0.022 4.372 4.350 -0.001 0.000 0.257 194 T C 1.124 175.279 174.700 -0.908 0.000 1.105 194 T CA 0.657 62.371 62.100 -0.643 0.000 1.104 194 T CB -0.169 68.246 68.868 -0.755 0.000 0.925 194 T HN 0.390 nan 8.240 nan 0.000 0.498 195 H N -0.911 117.801 119.070 -0.598 0.000 2.874 195 H HA 0.520 5.076 4.556 -0.001 0.000 0.264 195 H C 1.422 176.526 175.328 -0.373 0.000 1.007 195 H CA 0.084 55.743 56.048 -0.648 0.000 1.207 195 H CB 0.940 29.881 29.762 -1.368 0.000 1.487 195 H HN 0.193 nan 8.280 nan 0.000 0.505 196 V N -1.043 118.726 119.914 -0.242 0.000 3.671 196 V HA 0.263 4.383 4.120 -0.001 0.000 0.202 196 V C 0.177 176.173 176.094 -0.164 0.000 1.188 196 V CA 0.610 62.817 62.300 -0.155 0.000 1.325 196 V CB 0.966 32.633 31.823 -0.260 0.000 1.470 196 V HN 0.371 nan 8.190 nan 0.000 0.520 197 S N -1.280 114.301 115.700 -0.198 0.000 2.627 197 S HA 0.287 4.757 4.470 -0.001 0.000 0.268 197 S C -0.249 174.257 174.600 -0.158 0.000 1.130 197 S CA 0.064 58.173 58.200 -0.153 0.000 0.819 197 S CB 1.522 64.658 63.200 -0.106 0.000 1.100 197 S HN 0.244 nan 8.310 nan 0.000 0.465 198 D N 0.764 121.092 120.400 -0.120 0.000 2.183 198 D HA 0.172 4.812 4.640 -0.001 0.000 0.203 198 D C 2.022 178.269 176.300 -0.087 0.000 0.969 198 D CA 1.628 55.567 54.000 -0.102 0.000 0.842 198 D CB -0.227 40.526 40.800 -0.079 0.000 0.957 198 D HN 0.713 nan 8.370 nan 0.000 0.484 199 A N -0.327 122.446 122.820 -0.077 0.000 1.930 199 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 199 A C 2.357 179.899 177.584 -0.071 0.000 1.175 199 A CA 1.112 53.116 52.037 -0.056 0.000 0.627 199 A CB -0.572 18.407 19.000 -0.036 0.000 0.815 199 A HN 0.206 nan 8.150 nan 0.000 0.443 200 V N -0.487 119.350 119.914 -0.128 0.000 2.591 200 V HA -0.124 3.996 4.120 -0.001 0.000 0.249 200 V C 2.978 178.949 176.094 -0.204 0.000 1.053 200 V CA 1.528 63.708 62.300 -0.201 0.000 1.068 200 V CB -0.745 30.824 31.823 -0.423 0.000 0.689 200 V HN 0.598 nan 8.190 nan 0.000 0.462 201 A N -0.774 121.939 122.820 -0.178 0.000 1.902 201 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 201 A C 2.086 179.629 177.584 -0.069 0.000 1.181 201 A CA 1.814 53.773 52.037 -0.130 0.000 0.623 201 A CB -0.434 18.501 19.000 -0.108 0.000 0.818 201 A HN 0.505 nan 8.150 nan 0.000 0.443 202 Q N 0.049 119.817 119.800 -0.054 0.000 2.230 202 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 202 Q C 2.244 178.241 176.000 -0.005 0.000 0.963 202 Q CA 1.678 57.467 55.803 -0.022 0.000 0.866 202 Q CB -0.177 28.548 28.738 -0.021 0.000 0.931 202 Q HN 0.824 nan 8.270 nan 0.000 0.452 203 S N -2.353 113.343 115.700 -0.007 0.000 2.502 203 S HA 0.138 4.608 4.470 -0.001 0.000 0.215 203 S C 0.770 175.392 174.600 0.037 0.000 1.009 203 S CA -0.318 57.896 58.200 0.022 0.000 0.908 203 S CB 0.112 63.330 63.200 0.031 0.000 0.801 203 S HN 0.035 nan 8.310 nan 0.000 0.505 204 T N 3.935 118.499 114.554 0.017 0.000 2.834 204 T HA 0.365 4.714 4.350 -0.001 0.000 0.298 204 T C -0.053 174.664 174.700 0.028 0.000 0.966 204 T CA -0.183 61.942 62.100 0.041 0.000 1.141 204 T CB 0.382 69.255 68.868 0.007 0.000 0.905 204 T HN 0.181 nan 8.240 nan 0.000 0.535 205 R N 2.689 123.199 120.500 0.017 0.000 2.438 205 R HA 0.420 4.760 4.340 -0.001 0.000 0.287 205 R C -0.131 176.144 176.300 -0.042 0.000 1.077 205 R CA -0.037 56.053 56.100 -0.015 0.000 1.034 205 R CB 0.144 30.398 30.300 -0.077 0.000 0.993 205 R HN 0.596 nan 8.270 nan 0.000 0.459 206 I N 5.477 126.040 120.570 -0.012 0.000 2.411 206 I HA 0.334 4.504 4.170 -0.001 0.000 0.284 206 I C 0.000 176.138 176.117 0.035 0.000 1.012 206 I CA -0.731 60.537 61.300 -0.053 0.000 1.119 206 I CB 0.886 38.820 38.000 -0.110 0.000 1.261 206 I HN 0.530 nan 8.210 nan 0.000 0.448 207 I N 2.987 123.564 120.570 0.012 0.000 2.793 207 I HA 0.553 4.723 4.170 -0.001 0.000 0.313 207 I C -1.114 175.172 176.117 0.282 0.000 0.998 207 I CA -0.840 60.521 61.300 0.102 0.000 1.140 207 I CB 1.698 39.701 38.000 0.005 0.000 1.327 207 I HN 0.453 nan 8.210 nan 0.000 0.491 208 Y N 2.078 122.535 120.300 0.261 0.000 2.409 208 Y HA 0.806 5.356 4.550 -0.001 0.000 0.339 208 Y C -0.231 175.810 175.900 0.234 0.000 1.033 208 Y CA -0.589 57.711 58.100 0.332 0.000 1.094 208 Y CB 1.845 40.521 38.460 0.360 0.000 1.210 208 Y HN 0.847 nan 8.280 nan 0.000 0.456 209 G N 1.300 109.560 108.800 -0.900 0.000 2.620 209 G HA2 0.557 4.517 3.960 -0.001 0.000 0.301 209 G HA3 0.557 4.517 3.960 -0.001 0.000 0.301 209 G C -0.727 173.594 174.900 -0.965 0.000 1.347 209 G CA -0.753 43.943 45.100 -0.674 0.000 0.971 209 G HN 1.484 nan 8.290 nan 0.000 0.488 210 G N -0.326 108.170 108.800 -0.506 0.000 2.594 210 G HA2 0.392 4.352 3.960 -0.001 0.000 0.422 210 G HA3 0.392 4.352 3.960 -0.001 0.000 0.422 210 G C 0.251 175.114 174.900 -0.062 0.000 1.190 210 G CA 0.189 45.092 45.100 -0.329 0.000 1.234 210 G HN 1.829 nan 8.290 nan 0.000 0.584 211 S N -1.773 113.902 115.700 -0.040 0.000 3.706 211 S HA -0.199 4.271 4.470 -0.001 0.000 0.363 211 S C 0.792 175.415 174.600 0.038 0.000 0.999 211 S CA 0.717 58.925 58.200 0.012 0.000 1.143 211 S CB -1.117 62.105 63.200 0.038 0.000 0.902 211 S HN 1.707 nan 8.310 nan 0.000 0.476 212 V N 2.315 122.233 119.914 0.006 0.000 2.488 212 V HA 0.606 4.725 4.120 -0.001 0.000 0.277 212 V C 0.935 176.984 176.094 -0.075 0.000 1.046 212 V CA 0.465 62.723 62.300 -0.070 0.000 0.986 212 V CB 1.478 33.182 31.823 -0.199 0.000 0.989 212 V HN 0.708 nan 8.190 nan 0.000 0.475 213 T N 1.197 115.701 114.554 -0.083 0.000 2.887 213 T HA 0.543 4.893 4.350 -0.001 0.000 0.292 213 T C 1.289 175.958 174.700 -0.052 0.000 1.087 213 T CA -0.010 62.066 62.100 -0.041 0.000 1.009 213 T CB 1.697 70.556 68.868 -0.015 0.000 1.203 213 T HN 0.665 nan 8.240 nan 0.000 0.518 214 G N 0.327 109.121 108.800 -0.010 0.000 2.503 214 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.221 214 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.221 214 G C 1.450 176.345 174.900 -0.010 0.000 1.131 214 G CA 0.899 45.998 45.100 -0.001 0.000 0.756 214 G HN 1.180 nan 8.290 nan 0.000 0.572 215 G N 0.490 109.284 108.800 -0.009 0.000 2.534 215 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 215 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 215 G C 1.225 176.120 174.900 -0.009 0.000 1.128 215 G CA 1.051 46.148 45.100 -0.004 0.000 0.784 215 G HN 0.743 nan 8.290 nan 0.000 0.542 216 N N -1.082 117.603 118.700 -0.026 0.000 2.143 216 N HA -0.019 4.721 4.740 -0.001 0.000 0.222 216 N C 1.957 177.445 175.510 -0.037 0.000 1.264 216 N CA 0.419 53.456 53.050 -0.022 0.000 0.897 216 N CB -0.324 38.153 38.487 -0.015 0.000 1.092 216 N HN 0.261 nan 8.380 nan 0.000 0.516 217 C N 0.850 120.101 119.300 -0.082 0.000 2.435 217 C HA 0.154 4.614 4.460 -0.001 0.000 0.279 217 C C 2.291 177.357 174.990 0.126 0.000 1.321 217 C CA 0.379 59.328 59.018 -0.115 0.000 1.752 217 C CB -0.941 26.673 27.740 -0.209 0.000 1.959 217 C HN 0.291 nan 8.230 nan 0.000 0.500 218 K N 1.042 121.488 120.400 0.077 0.000 2.103 218 K HA -0.107 4.213 4.320 -0.001 0.000 0.204 218 K C 2.258 178.904 176.600 0.076 0.000 1.052 218 K CA 1.519 57.851 56.287 0.076 0.000 0.945 218 K CB -0.270 32.246 32.500 0.027 0.000 0.722 218 K HN 0.630 nan 8.250 nan 0.000 0.443 219 E N 1.078 121.313 120.200 0.059 0.000 2.107 219 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 219 E C 2.004 178.642 176.600 0.064 0.000 0.982 219 E CA 0.558 56.984 56.400 0.043 0.000 0.809 219 E CB 0.111 29.824 29.700 0.020 0.000 0.756 219 E HN 0.185 nan 8.360 nan 0.000 0.459 220 L N 0.346 121.639 121.223 0.116 0.000 2.017 220 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 220 L C 2.525 179.532 176.870 0.229 0.000 1.073 220 L CA 1.198 56.137 54.840 0.165 0.000 0.745 220 L CB -0.339 41.889 42.059 0.283 0.000 0.894 220 L HN 0.159 nan 8.230 nan 0.000 0.432 221 A N -0.514 122.527 122.820 0.368 0.000 2.125 221 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 221 A C 2.397 180.028 177.584 0.078 0.000 1.156 221 A CA 1.676 53.859 52.037 0.244 0.000 0.671 221 A CB -0.607 18.541 19.000 0.246 0.000 0.794 221 A HN 0.535 nan 8.150 nan 0.000 0.459 222 S N -0.956 114.781 115.700 0.061 0.000 2.562 222 S HA 0.035 4.505 4.470 -0.001 0.000 0.221 222 S C 0.730 175.365 174.600 0.059 0.000 0.975 222 S CA -0.127 58.097 58.200 0.040 0.000 0.918 222 S CB -0.146 63.068 63.200 0.024 0.000 0.772 222 S HN 0.491 nan 8.310 nan 0.000 0.531 223 Q N 1.125 120.941 119.800 0.027 0.000 2.340 223 Q HA 0.261 4.601 4.340 -0.001 0.000 0.249 223 Q C 0.733 176.788 176.000 0.092 0.000 0.957 223 Q CA 0.144 55.928 55.803 -0.031 0.000 0.882 223 Q CB 0.439 29.130 28.738 -0.078 0.000 1.235 223 Q HN 0.638 nan 8.270 nan 0.000 0.439 224 H N 0.605 119.677 119.070 0.003 0.000 2.423 224 H HA -0.057 4.499 4.556 -0.001 0.000 0.297 224 H C 0.161 175.512 175.328 0.037 0.000 1.075 224 H CA 0.661 56.719 56.048 0.018 0.000 1.342 224 H CB 0.769 30.541 29.762 0.017 0.000 1.395 224 H HN 0.522 nan 8.280 nan 0.000 0.530 225 D N 0.724 121.219 120.400 0.158 0.000 2.368 225 D HA 0.083 4.723 4.640 -0.001 0.000 0.218 225 D C -0.396 176.018 176.300 0.190 0.000 1.112 225 D CA 0.177 54.273 54.000 0.160 0.000 0.834 225 D CB 1.059 41.963 40.800 0.173 0.000 0.953 225 D HN 0.038 nan 8.370 nan 0.000 0.505 226 V N 2.158 122.123 119.914 0.085 0.000 2.333 226 V HA 0.078 4.198 4.120 -0.001 0.000 0.274 226 V C 0.622 176.771 176.094 0.092 0.000 1.028 226 V CA -0.280 62.043 62.300 0.038 0.000 0.851 226 V CB 1.734 33.483 31.823 -0.123 0.000 1.000 226 V HN -0.056 nan 8.190 nan 0.000 0.456 227 D N 3.897 124.348 120.400 0.085 0.000 2.340 227 D HA 0.377 5.017 4.640 -0.001 0.000 0.217 227 D C 0.900 177.025 176.300 -0.292 0.000 1.081 227 D CA 1.030 55.057 54.000 0.046 0.000 0.842 227 D CB 1.306 42.139 40.800 0.055 0.000 0.934 227 D HN 0.780 nan 8.370 nan 0.000 0.511 228 G N -0.141 108.279 108.800 -0.633 0.000 2.332 228 G HA2 0.211 4.171 3.960 -0.001 0.000 0.265 228 G HA3 0.211 4.171 3.960 -0.001 0.000 0.265 228 G C -1.759 172.568 174.900 -0.955 0.000 1.329 228 G CA -1.040 43.254 45.100 -1.345 0.000 0.949 228 G HN 0.022 nan 8.290 nan 0.000 0.476 229 F N -0.958 118.920 119.950 -0.119 0.000 2.613 229 F HA 0.753 5.280 4.527 -0.000 0.000 0.310 229 F C -0.427 175.401 175.800 0.047 0.000 1.085 229 F CA -0.858 57.168 58.000 0.043 0.000 0.945 229 F CB 2.229 41.288 39.000 0.098 0.000 1.298 229 F HN 0.470 nan 8.300 nan 0.000 0.455 230 L N 3.016 124.368 121.223 0.215 0.000 2.298 230 L HA 0.747 5.086 4.340 -0.001 0.000 0.284 230 L C -1.141 175.769 176.870 0.066 0.000 1.013 230 L CA -0.572 54.330 54.840 0.103 0.000 0.824 230 L CB 1.193 43.257 42.059 0.008 0.000 1.221 230 L HN 0.397 nan 8.230 nan 0.000 0.418 231 V N 5.781 125.742 119.914 0.080 0.000 2.398 231 V HA 0.681 4.800 4.120 -0.001 0.000 0.286 231 V C 0.679 176.750 176.094 -0.039 0.000 1.026 231 V CA 0.116 62.439 62.300 0.038 0.000 0.868 231 V CB 0.813 32.719 31.823 0.139 0.000 0.982 231 V HN 0.883 nan 8.190 nan 0.000 0.443 232 G N 3.156 111.933 108.800 -0.039 0.000 2.543 232 G HA2 0.283 4.243 3.960 -0.001 0.000 0.221 232 G HA3 0.283 4.243 3.960 -0.001 0.000 0.221 232 G C 1.396 176.277 174.900 -0.030 0.000 1.902 232 G CA 0.616 45.698 45.100 -0.030 0.000 0.838 232 G HN 0.858 nan 8.290 nan 0.000 0.650 233 G N 0.971 109.756 108.800 -0.025 0.000 2.469 233 G HA2 0.034 3.993 3.960 -0.001 0.000 0.220 233 G HA3 0.034 3.993 3.960 -0.001 0.000 0.220 233 G C 1.876 176.751 174.900 -0.042 0.000 1.136 233 G CA 1.780 46.864 45.100 -0.027 0.000 0.759 233 G HN 0.818 nan 8.290 nan 0.000 0.562 234 A N 0.946 123.746 122.820 -0.034 0.000 2.167 234 A HA 0.177 4.497 4.320 -0.001 0.000 0.214 234 A C 2.539 180.090 177.584 -0.056 0.000 1.151 234 A CA 1.754 53.784 52.037 -0.013 0.000 0.735 234 A CB -0.412 18.605 19.000 0.027 0.000 0.802 234 A HN 0.678 nan 8.150 nan 0.000 0.467 235 S N -0.746 114.829 115.700 -0.209 0.000 2.515 235 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 235 S C 1.194 175.598 174.600 -0.326 0.000 0.987 235 S CA 0.699 58.555 58.200 -0.573 0.000 0.936 235 S CB -0.195 62.735 63.200 -0.451 0.000 0.766 235 S HN 0.249 nan 8.310 nan 0.000 0.528 236 L N 0.417 121.513 121.223 -0.211 0.000 2.607 236 L HA 0.461 4.800 4.340 -0.001 0.000 0.228 236 L C 0.449 177.231 176.870 -0.147 0.000 1.123 236 L CA 0.644 55.327 54.840 -0.261 0.000 0.890 236 L CB -0.868 41.053 42.059 -0.230 0.000 1.103 236 L HN 0.211 nan 8.230 nan 0.000 0.468 237 K N 0.305 120.671 120.400 -0.058 0.000 2.281 237 K HA 0.427 4.747 4.320 -0.001 0.000 0.242 237 K C -1.574 175.064 176.600 0.062 0.000 0.971 237 K CA -2.042 54.241 56.287 -0.005 0.000 0.834 237 K CB 1.289 33.791 32.500 0.003 0.000 1.181 237 K HN -0.323 nan 8.250 nan 0.000 0.435 238 P HA -0.213 nan 4.420 nan 0.000 0.221 238 P C 0.774 178.136 177.300 0.102 0.000 1.145 238 P CA 1.287 64.435 63.100 0.080 0.000 0.795 238 P CB 0.261 31.990 31.700 0.048 0.000 0.775 239 E N -0.956 119.300 120.200 0.094 0.000 2.401 239 E HA -0.188 4.161 4.350 -0.001 0.000 0.199 239 E C 1.682 178.378 176.600 0.161 0.000 1.023 239 E CA 0.196 56.652 56.400 0.094 0.000 0.859 239 E CB -0.898 28.841 29.700 0.065 0.000 0.780 239 E HN 0.080 nan 8.360 nan 0.000 0.523 240 F N 1.820 121.785 119.950 0.025 0.000 2.202 240 F HA -0.152 4.375 4.527 0.000 0.000 0.301 240 F C 1.951 177.783 175.800 0.054 0.000 1.082 240 F CA 0.863 58.889 58.000 0.044 0.000 1.313 240 F CB -0.370 38.671 39.000 0.069 0.000 1.024 240 F HN -0.095 nan 8.300 nan 0.000 0.495 241 V N 0.337 120.258 119.914 0.011 0.000 2.469 241 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 241 V C 2.076 178.136 176.094 -0.056 0.000 1.064 241 V CA 2.222 64.472 62.300 -0.082 0.000 1.066 241 V CB -0.636 31.183 31.823 -0.006 0.000 0.667 241 V HN 0.277 nan 8.190 nan 0.000 0.461 242 D N -0.278 120.122 120.400 0.001 0.000 2.183 242 D HA -0.033 4.607 4.640 -0.001 0.000 0.203 242 D C 2.048 178.366 176.300 0.030 0.000 0.969 242 D CA 1.063 55.075 54.000 0.019 0.000 0.842 242 D CB 0.060 40.877 40.800 0.028 0.000 0.957 242 D HN 0.418 nan 8.370 nan 0.000 0.484 243 I N 0.749 121.336 120.570 0.028 0.000 2.286 243 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 243 I C 2.345 178.547 176.117 0.141 0.000 1.104 243 I CA 0.532 61.880 61.300 0.080 0.000 1.397 243 I CB -0.081 37.975 38.000 0.095 0.000 1.072 243 I HN -0.114 nan 8.210 nan 0.000 0.417 244 I N 1.090 121.621 120.570 -0.065 0.000 2.264 244 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 244 I C 1.388 177.578 176.117 0.121 0.000 1.111 244 I CA 1.378 62.654 61.300 -0.040 0.000 1.382 244 I CB -0.416 37.430 38.000 -0.256 0.000 1.060 244 I HN 0.298 nan 8.210 nan 0.000 0.418 245 N N 0.863 119.610 118.700 0.078 0.000 2.313 245 N HA 0.152 4.892 4.740 -0.001 0.000 0.207 245 N C 1.539 177.066 175.510 0.029 0.000 1.141 245 N CA 0.568 53.681 53.050 0.105 0.000 0.830 245 N CB 0.285 38.825 38.487 0.087 0.000 1.008 245 N HN 0.267 nan 8.380 nan 0.000 0.481 246 A N 0.893 123.744 122.820 0.053 0.000 2.084 246 A HA -0.138 4.182 4.320 -0.001 0.000 0.221 246 A C 1.815 179.271 177.584 -0.213 0.000 1.161 246 A CA 1.277 53.321 52.037 0.012 0.000 0.653 246 A CB -0.017 19.145 19.000 0.270 0.000 0.802 246 A HN 0.051 nan 8.150 nan 0.000 0.457 247 K N -0.087 119.979 120.400 -0.557 0.000 2.437 247 K HA 0.158 4.478 4.320 -0.001 0.000 0.198 247 K C -0.306 175.835 176.600 -0.764 0.000 1.024 247 K CA 0.167 56.012 56.287 -0.736 0.000 1.148 247 K CB 0.022 31.914 32.500 -1.013 0.000 0.860 247 K HN 0.621 nan 8.250 nan 0.000 0.515 248 H N 0.000 119.020 119.070 -0.083 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 248 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496