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 1tph_1_1 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG 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 0.000 176.383 176.300 0.139 0.000 0.893 4 R CA 0.000 56.164 56.100 0.107 0.000 0.921 4 R CB 0.000 30.361 30.300 0.102 0.000 0.687 5 K N 3.040 123.530 120.400 0.150 0.000 2.368 5 K HA 0.164 4.484 4.320 0.000 0.000 0.282 5 K C -0.484 176.255 176.600 0.231 0.000 1.035 5 K CA -0.290 56.105 56.287 0.181 0.000 0.973 5 K CB 0.475 33.075 32.500 0.166 0.000 0.957 5 K HN 0.388 nan 8.250 nan 0.000 0.474 6 F N 5.042 125.032 119.950 0.065 0.000 2.578 6 F HA 0.140 4.668 4.527 0.001 0.000 0.376 6 F C -0.728 175.124 175.800 0.086 0.000 1.085 6 F CA 0.157 58.181 58.000 0.040 0.000 1.260 6 F CB 0.185 39.171 39.000 -0.023 0.000 1.095 6 F HN 0.453 nan 8.300 nan 0.000 0.573 7 F N 6.627 126.236 119.950 -0.568 0.000 2.507 7 F HA 0.606 5.133 4.527 0.001 0.000 0.328 7 F C -1.641 173.842 175.800 -0.530 0.000 1.136 7 F CA -0.895 56.854 58.000 -0.418 0.000 0.930 7 F CB 1.162 39.992 39.000 -0.284 0.000 1.166 7 F HN 0.124 nan 8.300 nan 0.000 0.436 8 V N 5.494 125.038 119.914 -0.616 0.000 2.444 8 V HA 0.713 4.833 4.120 0.000 0.000 0.294 8 V C 0.124 176.029 176.094 -0.314 0.000 1.022 8 V CA -0.652 61.460 62.300 -0.314 0.000 0.850 8 V CB 1.384 33.088 31.823 -0.198 0.000 0.992 8 V HN 0.957 nan 8.190 nan 0.000 0.426 9 G N 2.566 111.334 108.800 -0.054 0.000 2.416 9 G HA2 0.651 4.612 3.960 0.000 0.000 0.329 9 G HA3 0.651 4.612 3.960 0.000 0.000 0.329 9 G C -0.180 174.801 174.900 0.134 0.000 1.173 9 G CA -0.529 44.562 45.100 -0.015 0.000 0.929 9 G HN 0.988 nan 8.290 nan 0.000 0.475 10 G N 0.390 109.186 108.800 -0.007 0.000 2.417 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.320 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.320 10 G C -0.665 174.067 174.900 -0.280 0.000 1.204 10 G CA -0.613 44.336 45.100 -0.251 0.000 0.923 10 G HN 0.531 nan 8.290 nan 0.000 0.466 11 N N 2.353 120.970 118.700 -0.138 0.000 2.699 11 N HA 0.132 4.872 4.740 0.000 0.000 0.232 11 N C 0.660 176.188 175.510 0.030 0.000 1.027 11 N CA -1.132 51.851 53.050 -0.112 0.000 0.920 11 N CB 0.407 38.850 38.487 -0.073 0.000 1.148 11 N HN 0.537 nan 8.380 nan 0.000 0.509 12 W N 3.282 124.506 121.300 -0.128 0.000 2.525 12 W HA 0.044 4.705 4.660 0.001 0.000 0.259 12 W C 1.097 177.569 176.519 -0.079 0.000 1.253 12 W CA -0.165 57.115 57.345 -0.109 0.000 1.262 12 W CB -0.681 28.728 29.460 -0.084 0.000 1.122 12 W HN 0.496 nan 8.180 nan 0.000 0.607 13 K N -1.417 119.042 120.400 0.098 0.000 1.898 13 K HA -0.329 3.991 4.320 0.000 0.000 0.256 13 K C 0.358 177.003 176.600 0.076 0.000 1.652 13 K CA 1.373 57.675 56.287 0.025 0.000 0.589 13 K CB -1.550 30.948 32.500 -0.003 0.000 0.785 13 K HN 0.024 nan 8.250 nan 0.000 0.824 14 M N 2.547 122.184 119.600 0.061 0.000 3.347 14 M HA 0.139 4.619 4.480 0.000 0.000 0.260 14 M C -1.179 175.165 176.300 0.073 0.000 1.362 14 M CA -0.020 55.324 55.300 0.074 0.000 1.497 14 M CB -0.279 32.355 32.600 0.058 0.000 1.080 14 M HN 0.294 nan 8.290 nan 0.000 0.592 15 N N 1.316 120.069 118.700 0.089 0.000 2.277 15 N HA 0.758 5.499 4.740 0.000 0.000 0.286 15 N C -0.617 174.899 175.510 0.010 0.000 1.140 15 N CA 0.050 53.120 53.050 0.034 0.000 0.799 15 N CB 2.276 40.757 38.487 -0.011 0.000 1.596 15 N HN 0.667 nan 8.380 nan 0.000 0.473 16 G N 1.058 109.820 108.800 -0.063 0.000 2.612 16 G HA2 0.029 3.990 3.960 0.000 0.000 0.686 16 G HA3 0.029 3.990 3.960 0.000 0.000 0.686 16 G C -1.706 173.090 174.900 -0.172 0.000 1.274 16 G CA -0.423 44.571 45.100 -0.176 0.000 0.849 16 G HN 0.873 nan 8.290 nan 0.000 0.595 17 D N -1.676 118.519 120.400 -0.342 0.000 2.664 17 D HA 0.546 5.186 4.640 0.000 0.000 0.292 17 D C 0.949 176.896 176.300 -0.589 0.000 1.214 17 D CA -0.726 53.063 54.000 -0.353 0.000 0.932 17 D CB 0.561 41.287 40.800 -0.123 0.000 1.420 17 D HN 0.507 nan 8.370 nan 0.000 0.471 18 K N -0.478 119.604 120.400 -0.530 0.000 2.211 18 K HA -0.094 4.226 4.320 0.000 0.000 0.203 18 K C 1.702 178.135 176.600 -0.279 0.000 1.050 18 K CA 0.879 56.769 56.287 -0.661 0.000 0.945 18 K CB 0.065 32.148 32.500 -0.694 0.000 0.732 18 K HN 0.369 nan 8.250 nan 0.000 0.451 19 K N 1.220 121.505 120.400 -0.191 0.000 2.001 19 K HA -0.138 4.182 4.320 0.000 0.000 0.208 19 K C 2.315 178.855 176.600 -0.100 0.000 1.048 19 K CA 1.848 58.075 56.287 -0.100 0.000 0.932 19 K CB -0.036 32.413 32.500 -0.085 0.000 0.715 19 K HN 0.127 nan 8.250 nan 0.000 0.437 20 S N 0.885 116.495 115.700 -0.149 0.000 2.368 20 S HA -0.094 4.377 4.470 0.000 0.000 0.224 20 S C 2.102 176.578 174.600 -0.208 0.000 1.029 20 S CA 0.845 58.944 58.200 -0.167 0.000 0.988 20 S CB -0.535 62.558 63.200 -0.178 0.000 0.838 20 S HN 0.335 nan 8.310 nan 0.000 0.462 21 L N 1.297 122.372 121.223 -0.248 0.000 2.217 21 L HA 0.106 4.446 4.340 0.000 0.000 0.211 21 L C 2.951 179.805 176.870 -0.028 0.000 1.107 21 L CA 0.926 55.607 54.840 -0.266 0.000 0.783 21 L CB -1.092 40.806 42.059 -0.269 0.000 0.919 21 L HN 0.541 nan 8.230 nan 0.000 0.442 22 G N -0.039 108.826 108.800 0.107 0.000 2.418 22 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 22 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 22 G C 1.416 176.360 174.900 0.073 0.000 1.158 22 G CA 0.413 45.627 45.100 0.191 0.000 0.771 22 G HN 0.423 nan 8.290 nan 0.000 0.545 23 E N 0.010 120.210 120.200 0.000 0.000 2.072 23 E HA -0.077 4.273 4.350 0.000 0.000 0.191 23 E C 2.424 179.029 176.600 0.009 0.000 0.985 23 E CA 0.701 57.089 56.400 -0.020 0.000 0.801 23 E CB -0.249 29.410 29.700 -0.068 0.000 0.750 23 E HN 0.359 nan 8.360 nan 0.000 0.452 24 L N 1.631 122.819 121.223 -0.059 0.000 2.012 24 L HA -0.165 4.176 4.340 0.000 0.000 0.210 24 L C 2.143 179.025 176.870 0.020 0.000 1.073 24 L CA 1.570 56.363 54.840 -0.079 0.000 0.748 24 L CB -0.406 41.484 42.059 -0.282 0.000 0.891 24 L HN 0.066 nan 8.230 nan 0.000 0.431 25 I N -1.097 119.492 120.570 0.032 0.000 2.226 25 I HA -0.337 3.833 4.170 0.000 0.000 0.245 25 I C 2.512 178.686 176.117 0.094 0.000 1.100 25 I CA 1.587 62.938 61.300 0.086 0.000 1.374 25 I CB -0.429 37.603 38.000 0.054 0.000 1.057 25 I HN 0.467 nan 8.210 nan 0.000 0.413 26 H N 0.503 119.575 119.070 0.004 0.000 2.319 26 H HA -0.183 4.374 4.556 0.000 0.000 0.299 26 H C 2.293 177.630 175.328 0.016 0.000 1.092 26 H CA 2.375 58.426 56.048 0.005 0.000 1.302 26 H CB 0.032 29.795 29.762 0.001 0.000 1.373 26 H HN 0.136 nan 8.280 nan 0.000 0.497 27 T N 0.740 115.416 114.554 0.203 0.000 2.652 27 T HA -0.149 4.201 4.350 0.000 0.000 0.267 27 T C 2.185 176.935 174.700 0.084 0.000 1.039 27 T CA 1.481 63.663 62.100 0.136 0.000 1.153 27 T CB -0.328 68.603 68.868 0.105 0.000 0.863 27 T HN 0.244 nan 8.240 nan 0.000 0.428 28 L N 1.096 122.377 121.223 0.098 0.000 2.046 28 L HA -0.126 4.214 4.340 0.000 0.000 0.208 28 L C 2.511 179.407 176.870 0.044 0.000 1.077 28 L CA 1.040 55.940 54.840 0.100 0.000 0.747 28 L CB -0.590 41.570 42.059 0.168 0.000 0.896 28 L HN 0.225 nan 8.230 nan 0.000 0.432 29 N N 0.196 118.898 118.700 0.003 0.000 2.289 29 N HA -0.110 4.630 4.740 0.000 0.000 0.184 29 N C 1.702 177.178 175.510 -0.057 0.000 1.016 29 N CA 1.434 54.460 53.050 -0.040 0.000 0.872 29 N CB -0.294 38.136 38.487 -0.094 0.000 0.973 29 N HN 0.352 nan 8.380 nan 0.000 0.433 30 G N -0.712 108.050 108.800 -0.063 0.000 2.887 30 G HA2 0.319 4.279 3.960 0.000 0.000 0.211 30 G HA3 0.319 4.279 3.960 0.000 0.000 0.211 30 G C 0.466 175.361 174.900 -0.008 0.000 1.152 30 G CA 0.313 45.382 45.100 -0.051 0.000 0.769 30 G HN 0.410 nan 8.290 nan 0.000 0.541 31 A N 0.977 123.802 122.820 0.008 0.000 2.406 31 A HA 0.525 4.845 4.320 0.000 0.000 0.243 31 A C 0.513 178.103 177.584 0.010 0.000 1.082 31 A CA -0.345 51.702 52.037 0.017 0.000 0.786 31 A CB 0.380 19.395 19.000 0.025 0.000 1.029 31 A HN 0.198 nan 8.150 nan 0.000 0.495 32 K N 2.926 123.334 120.400 0.014 0.000 2.244 32 K HA 0.419 4.739 4.320 0.000 0.000 0.263 32 K C -1.160 175.454 176.600 0.022 0.000 1.103 32 K CA 0.225 56.523 56.287 0.018 0.000 0.966 32 K CB -0.387 32.125 32.500 0.021 0.000 1.429 32 K HN 0.479 nan 8.250 nan 0.000 0.434 33 L N 1.444 122.676 121.223 0.015 0.000 2.325 33 L HA 0.274 4.614 4.340 0.000 0.000 0.279 33 L C 0.650 177.541 176.870 0.036 0.000 1.054 33 L CA -1.026 53.817 54.840 0.005 0.000 0.804 33 L CB 1.632 43.679 42.059 -0.019 0.000 1.200 33 L HN 0.658 nan 8.230 nan 0.000 0.436 34 S N 1.666 117.393 115.700 0.045 0.000 2.546 34 S HA 0.090 4.560 4.470 0.000 0.000 0.290 34 S C 1.187 175.837 174.600 0.083 0.000 1.290 34 S CA 0.043 58.315 58.200 0.119 0.000 1.069 34 S CB 1.125 64.355 63.200 0.050 0.000 0.846 34 S HN 0.723 nan 8.310 nan 0.000 0.495 35 A N 3.950 126.829 122.820 0.099 0.000 2.121 35 A HA 0.002 4.323 4.320 0.000 0.000 0.218 35 A C 1.404 179.033 177.584 0.074 0.000 1.154 35 A CA 1.289 53.367 52.037 0.067 0.000 0.679 35 A CB -0.260 18.774 19.000 0.057 0.000 0.795 35 A HN 0.869 nan 8.150 nan 0.000 0.458 36 D N -0.577 119.884 120.400 0.102 0.000 2.340 36 D HA 0.096 4.736 4.640 0.000 0.000 0.217 36 D C -0.244 176.125 176.300 0.114 0.000 1.081 36 D CA 0.479 54.541 54.000 0.103 0.000 0.842 36 D CB 0.358 41.227 40.800 0.115 0.000 0.934 36 D HN 0.208 nan 8.370 nan 0.000 0.511 37 T N 0.654 115.260 114.554 0.088 0.000 2.794 37 T HA 0.228 4.578 4.350 0.000 0.000 0.280 37 T C -0.039 174.652 174.700 -0.015 0.000 0.987 37 T CA -0.658 61.497 62.100 0.092 0.000 0.993 37 T CB 2.470 71.395 68.868 0.094 0.000 0.939 37 T HN -0.044 nan 8.240 nan 0.000 0.449 38 E N 3.030 123.186 120.200 -0.073 0.000 2.167 38 E HA 0.436 4.786 4.350 0.000 0.000 0.284 38 E C -1.093 175.227 176.600 -0.466 0.000 1.016 38 E CA -0.566 55.726 56.400 -0.180 0.000 0.817 38 E CB 0.569 30.231 29.700 -0.063 0.000 1.080 38 E HN 0.289 nan 8.360 nan 0.000 0.397 39 V N 4.914 124.621 119.914 -0.345 0.000 2.513 39 V HA 0.445 4.565 4.120 0.000 0.000 0.299 39 V C -0.453 175.424 176.094 -0.360 0.000 1.035 39 V CA -0.779 61.300 62.300 -0.369 0.000 0.889 39 V CB 1.815 33.533 31.823 -0.176 0.000 0.988 39 V HN 0.545 nan 8.190 nan 0.000 0.440 40 V N 2.854 122.517 119.914 -0.419 0.000 2.686 40 V HA 0.422 4.543 4.120 0.000 0.000 0.306 40 V C -0.606 175.341 176.094 -0.245 0.000 1.065 40 V CA -0.489 61.601 62.300 -0.350 0.000 0.894 40 V CB 2.085 33.537 31.823 -0.619 0.000 1.004 40 V HN 0.979 nan 8.190 nan 0.000 0.424 41 C N 3.349 122.485 119.300 -0.274 0.000 2.322 41 C HA 0.747 5.207 4.460 0.000 0.000 0.324 41 C C 0.935 175.521 174.990 -0.674 0.000 1.284 41 C CA -0.726 57.970 59.018 -0.537 0.000 1.606 41 C CB 0.708 28.084 27.740 -0.607 0.000 2.251 41 C HN 1.084 nan 8.230 nan 0.000 0.502 42 G N 2.486 110.829 108.800 -0.761 0.000 2.475 42 G HA2 0.567 4.528 3.960 0.000 0.000 0.322 42 G HA3 0.567 4.528 3.960 0.000 0.000 0.322 42 G C -0.072 174.469 174.900 -0.598 0.000 1.044 42 G CA 0.043 44.844 45.100 -0.498 0.000 1.047 42 G HN 1.106 nan 8.290 nan 0.000 0.436 43 A N 4.570 127.134 122.820 -0.427 0.000 2.295 43 A HA 0.883 5.203 4.320 0.000 0.000 0.318 43 A C -2.363 175.282 177.584 0.101 0.000 1.134 43 A CA -1.615 50.373 52.037 -0.081 0.000 0.827 43 A CB 1.090 20.103 19.000 0.023 0.000 1.136 43 A HN 0.475 nan 8.150 nan 0.000 0.493 44 P HA -0.001 nan 4.420 nan 0.000 0.265 44 P C 1.029 178.391 177.300 0.103 0.000 1.187 44 P CA 0.645 63.850 63.100 0.174 0.000 0.766 44 P CB 0.658 32.527 31.700 0.281 0.000 0.820 45 S N 3.031 118.741 115.700 0.016 0.000 2.383 45 S HA -0.230 4.240 4.470 0.000 0.000 0.229 45 S C 1.859 176.433 174.600 -0.043 0.000 1.030 45 S CA 1.069 59.265 58.200 -0.007 0.000 1.002 45 S CB -1.365 61.817 63.200 -0.030 0.000 0.829 45 S HN 0.497 nan 8.310 nan 0.000 0.467 46 I N -0.092 120.387 120.570 -0.151 0.000 2.530 46 I HA -0.170 4.000 4.170 0.000 0.000 0.257 46 I C 0.968 176.864 176.117 -0.369 0.000 1.179 46 I CA 1.319 62.422 61.300 -0.329 0.000 1.440 46 I CB -0.004 37.696 38.000 -0.500 0.000 1.087 46 I HN 0.292 nan 8.210 nan 0.000 0.440 47 Y N -0.695 119.662 120.300 0.095 0.000 2.531 47 Y HA 0.239 4.790 4.550 0.000 0.000 0.249 47 Y C 1.613 177.642 175.900 0.216 0.000 1.168 47 Y CA -0.309 57.898 58.100 0.180 0.000 1.226 47 Y CB -0.289 38.314 38.460 0.238 0.000 1.177 47 Y HN 0.015 nan 8.280 nan 0.000 0.527 48 L N -0.126 121.232 121.223 0.225 0.000 2.046 48 L HA -0.222 4.118 4.340 0.000 0.000 0.208 48 L C 2.292 179.258 176.870 0.159 0.000 1.077 48 L CA 1.721 56.656 54.840 0.158 0.000 0.747 48 L CB -0.212 41.895 42.059 0.080 0.000 0.896 48 L HN 0.193 nan 8.230 nan 0.000 0.432 49 D N -0.113 120.385 120.400 0.163 0.000 2.097 49 D HA -0.261 4.380 4.640 0.000 0.000 0.195 49 D C 2.039 178.452 176.300 0.190 0.000 0.989 49 D CA 1.235 55.321 54.000 0.144 0.000 0.827 49 D CB -0.075 40.798 40.800 0.123 0.000 0.966 49 D HN 0.218 nan 8.370 nan 0.000 0.456 50 F N 1.330 121.357 119.950 0.128 0.000 2.069 50 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 50 F C 2.169 178.050 175.800 0.135 0.000 1.113 50 F CA 2.255 60.339 58.000 0.141 0.000 1.214 50 F CB -0.660 38.464 39.000 0.206 0.000 0.978 50 F HN 0.005 nan 8.300 nan 0.000 0.474 51 A N 0.267 123.187 122.820 0.167 0.000 1.902 51 A HA -0.211 4.109 4.320 0.000 0.000 0.217 51 A C 2.203 179.772 177.584 -0.026 0.000 1.181 51 A CA 1.863 53.929 52.037 0.049 0.000 0.623 51 A CB -0.802 18.343 19.000 0.242 0.000 0.818 51 A HN 0.445 nan 8.150 nan 0.000 0.443 52 R N -0.114 120.394 120.500 0.013 0.000 2.092 52 R HA -0.086 4.254 4.340 0.000 0.000 0.231 52 R C 2.158 178.442 176.300 -0.027 0.000 1.119 52 R CA 2.027 58.128 56.100 0.002 0.000 0.970 52 R CB -0.609 29.706 30.300 0.024 0.000 0.864 52 R HN 0.659 nan 8.270 nan 0.000 0.440 53 Q N -0.426 119.346 119.800 -0.047 0.000 2.119 53 Q HA -0.085 4.256 4.340 0.000 0.000 0.201 53 Q C 1.550 177.482 176.000 -0.113 0.000 0.972 53 Q CA 1.402 57.169 55.803 -0.060 0.000 0.847 53 Q CB 0.132 28.847 28.738 -0.040 0.000 0.903 53 Q HN 0.106 nan 8.270 nan 0.000 0.433 54 K N 0.069 120.338 120.400 -0.218 0.000 2.137 54 K HA 0.094 4.414 4.320 0.000 0.000 0.202 54 K C 0.723 177.253 176.600 -0.117 0.000 1.052 54 K CA 0.346 56.496 56.287 -0.228 0.000 0.961 54 K CB -0.061 32.168 32.500 -0.453 0.000 0.741 54 K HN 0.181 nan 8.250 nan 0.000 0.452 55 L N 2.554 123.730 121.223 -0.078 0.000 2.439 55 L HA 0.034 4.374 4.340 0.000 0.000 0.269 55 L C 0.812 177.672 176.870 -0.017 0.000 1.179 55 L CA -0.329 54.500 54.840 -0.019 0.000 0.828 55 L CB 0.388 42.457 42.059 0.017 0.000 1.106 55 L HN 0.184 nan 8.230 nan 0.000 0.467 56 D N 1.862 122.256 120.400 -0.010 0.000 2.472 56 D HA -0.050 4.590 4.640 0.000 0.000 0.237 56 D C 0.810 177.111 176.300 0.002 0.000 1.141 56 D CA 0.428 54.423 54.000 -0.008 0.000 0.875 56 D CB 1.509 42.304 40.800 -0.008 0.000 1.192 56 D HN 0.668 nan 8.370 nan 0.000 0.450 57 A N 4.611 127.433 122.820 0.003 0.000 2.024 57 A HA -0.209 4.111 4.320 0.000 0.000 0.220 57 A C 1.995 179.592 177.584 0.021 0.000 1.164 57 A CA 1.451 53.495 52.037 0.012 0.000 0.643 57 A CB -0.177 18.829 19.000 0.010 0.000 0.806 57 A HN 0.610 nan 8.150 nan 0.000 0.451 58 K N -0.645 119.765 120.400 0.016 0.000 2.362 58 K HA 0.128 4.448 4.320 0.000 0.000 0.200 58 K C 0.024 176.635 176.600 0.018 0.000 1.046 58 K CA 0.478 56.777 56.287 0.020 0.000 0.952 58 K CB -0.178 32.330 32.500 0.013 0.000 0.753 58 K HN 0.567 nan 8.250 nan 0.000 0.466 59 I N 0.501 121.080 120.570 0.016 0.000 2.336 59 I HA 0.211 4.381 4.170 0.000 0.000 0.292 59 I C 0.667 176.796 176.117 0.020 0.000 0.991 59 I CA -0.877 60.427 61.300 0.006 0.000 1.227 59 I CB 1.683 39.694 38.000 0.018 0.000 1.366 59 I HN 0.007 nan 8.210 nan 0.000 0.466 60 G N 5.142 113.953 108.800 0.018 0.000 2.507 60 G HA2 0.531 4.491 3.960 0.000 0.000 0.271 60 G HA3 0.531 4.491 3.960 0.000 0.000 0.271 60 G C -0.696 174.223 174.900 0.031 0.000 1.189 60 G CA -0.285 44.873 45.100 0.096 0.000 0.859 60 G HN 0.359 nan 8.290 nan 0.000 0.542 61 V N 0.355 120.324 119.914 0.091 0.000 2.555 61 V HA 0.739 4.859 4.120 0.000 0.000 0.302 61 V C 0.277 176.423 176.094 0.086 0.000 1.038 61 V CA -0.592 61.711 62.300 0.006 0.000 0.887 61 V CB 1.396 33.217 31.823 -0.002 0.000 0.991 61 V HN 1.134 nan 8.190 nan 0.000 0.434 62 A N 3.413 126.231 122.820 -0.003 0.000 2.365 62 A HA 0.955 5.275 4.320 0.000 0.000 0.318 62 A C -0.060 177.516 177.584 -0.013 0.000 1.091 62 A CA -0.297 51.782 52.037 0.069 0.000 0.763 62 A CB 1.592 20.614 19.000 0.037 0.000 1.248 62 A HN 1.288 nan 8.150 nan 0.000 0.442 63 A N 0.641 123.478 122.820 0.027 0.000 2.304 63 A HA 0.520 4.840 4.320 0.000 0.000 0.271 63 A C 0.536 178.113 177.584 -0.010 0.000 1.091 63 A CA -0.288 51.751 52.037 0.003 0.000 0.812 63 A CB 0.272 19.282 19.000 0.016 0.000 1.056 63 A HN 0.874 nan 8.150 nan 0.000 0.489 64 Q N -0.326 119.458 119.800 -0.027 0.000 2.392 64 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 64 Q C -0.271 175.712 176.000 -0.027 0.000 0.917 64 Q CA 0.289 56.067 55.803 -0.042 0.000 0.939 64 Q CB 0.220 28.919 28.738 -0.065 0.000 1.063 64 Q HN 0.721 nan 8.270 nan 0.000 0.516 65 N N -0.809 117.883 118.700 -0.013 0.000 3.533 65 N HA 0.271 5.011 4.740 0.000 0.000 0.229 65 N C -2.024 173.491 175.510 0.008 0.000 1.418 65 N CA -0.506 52.541 53.050 -0.005 0.000 0.880 65 N CB 1.239 39.711 38.487 -0.025 0.000 1.415 65 N HN 0.128 nan 8.380 nan 0.000 0.491 66 C N -1.161 118.154 119.300 0.025 0.000 3.275 66 C HA 0.692 5.152 4.460 0.000 0.000 0.340 66 C C -1.249 173.796 174.990 0.093 0.000 1.366 66 C CA -1.070 57.980 59.018 0.053 0.000 1.227 66 C CB 0.081 27.844 27.740 0.039 0.000 1.512 66 C HN 0.707 nan 8.230 nan 0.000 0.461 67 Y N 1.587 121.859 120.300 -0.047 0.000 2.496 67 Y HA 0.617 5.168 4.550 0.001 0.000 0.325 67 Y C 1.439 177.303 175.900 -0.060 0.000 1.271 67 Y CA -0.363 57.671 58.100 -0.109 0.000 1.368 67 Y CB 1.241 39.579 38.460 -0.204 0.000 1.415 67 Y HN 0.839 nan 8.280 nan 0.000 0.527 68 K N 0.885 120.804 120.400 -0.802 0.000 2.493 68 K HA 0.433 4.753 4.320 0.000 0.000 0.207 68 K C -1.157 174.946 176.600 -0.829 0.000 1.033 68 K CA 0.093 56.018 56.287 -0.603 0.000 1.161 68 K CB -0.261 31.819 32.500 -0.700 0.000 0.873 68 K HN 0.273 nan 8.250 nan 0.000 0.491 69 V N -3.837 115.704 119.914 -0.623 0.000 3.159 69 V HA 0.430 4.550 4.120 0.000 0.000 0.308 69 V C -2.444 173.591 176.094 -0.098 0.000 1.190 69 V CA -2.069 59.893 62.300 -0.564 0.000 1.037 69 V CB 1.962 33.640 31.823 -0.241 0.000 1.060 69 V HN -0.169 nan 8.190 nan 0.000 0.437 70 P HA 0.078 nan 4.420 nan 0.000 0.220 70 P C -0.127 177.257 177.300 0.139 0.000 1.152 70 P CA 1.246 64.458 63.100 0.186 0.000 0.812 70 P CB 0.028 31.830 31.700 0.169 0.000 0.792 71 K N -3.400 117.083 120.400 0.139 0.000 2.615 71 K HA 0.666 4.986 4.320 0.000 0.000 0.291 71 K C -0.599 176.137 176.600 0.227 0.000 1.017 71 K CA -0.716 55.666 56.287 0.158 0.000 0.882 71 K CB 1.067 33.626 32.500 0.098 0.000 1.522 71 K HN 0.070 nan 8.250 nan 0.000 0.412 72 G N -0.458 108.458 108.800 0.194 0.000 2.350 72 G HA2 0.369 4.329 3.960 0.000 0.000 0.282 72 G HA3 0.369 4.329 3.960 0.000 0.000 0.282 72 G C -1.472 173.367 174.900 -0.101 0.000 1.314 72 G CA -0.503 44.660 45.100 0.104 0.000 0.915 72 G HN 1.016 nan 8.290 nan 0.000 0.499 73 A N -0.082 122.436 122.820 -0.503 0.000 3.091 73 A HA 0.675 4.996 4.320 0.000 0.000 0.264 73 A C -0.677 176.246 177.584 -1.101 0.000 1.673 73 A CA -0.058 51.608 52.037 -0.618 0.000 1.362 73 A CB -1.129 17.596 19.000 -0.459 0.000 1.137 73 A HN 0.922 nan 8.150 nan 0.000 0.617 74 F N 0.472 120.347 119.950 -0.125 0.000 2.660 74 F HA 0.217 4.743 4.527 -0.001 0.000 0.352 74 F C 0.668 176.363 175.800 -0.175 0.000 1.257 74 F CA -0.587 57.278 58.000 -0.225 0.000 1.200 74 F CB 0.839 39.597 39.000 -0.404 0.000 1.473 74 F HN 0.141 nan 8.300 nan 0.000 0.561 75 T N 1.374 115.889 114.554 -0.064 0.000 2.871 75 T HA 0.345 4.696 4.350 0.000 0.000 0.296 75 T C 1.175 175.848 174.700 -0.045 0.000 0.998 75 T CA 1.621 63.689 62.100 -0.054 0.000 1.162 75 T CB 0.432 69.262 68.868 -0.064 0.000 0.947 75 T HN 1.006 nan 8.240 nan 0.000 0.536 76 G N 3.084 111.859 108.800 -0.041 0.000 2.213 76 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 76 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 76 G C 0.035 174.901 174.900 -0.056 0.000 0.991 76 G CA -0.328 44.741 45.100 -0.053 0.000 0.629 76 G HN 0.616 nan 8.290 nan 0.000 0.517 77 E N 0.409 120.581 120.200 -0.046 0.000 2.250 77 E HA 0.716 5.066 4.350 0.000 0.000 0.265 77 E C 0.633 177.239 176.600 0.009 0.000 1.033 77 E CA -0.320 56.057 56.400 -0.038 0.000 0.888 77 E CB 1.882 31.517 29.700 -0.109 0.000 1.151 77 E HN 0.871 nan 8.360 nan 0.000 0.412 78 I N -2.345 118.244 120.570 0.031 0.000 2.689 78 I HA 0.565 4.735 4.170 0.000 0.000 0.299 78 I C -0.238 175.927 176.117 0.080 0.000 1.059 78 I CA -0.842 60.485 61.300 0.044 0.000 1.055 78 I CB 2.255 40.268 38.000 0.021 0.000 1.243 78 I HN 0.377 nan 8.210 nan 0.000 0.425 79 S N 2.652 118.402 115.700 0.084 0.000 2.664 79 S HA 0.636 5.107 4.470 0.000 0.000 0.304 79 S C -2.237 172.397 174.600 0.056 0.000 1.099 79 S CA -1.450 56.815 58.200 0.108 0.000 1.003 79 S CB 1.762 65.048 63.200 0.142 0.000 1.092 79 S HN 0.559 nan 8.310 nan 0.000 0.525 80 P HA -0.099 nan 4.420 nan 0.000 0.216 80 P C 1.608 178.878 177.300 -0.050 0.000 1.153 80 P CA 2.135 65.196 63.100 -0.065 0.000 0.858 80 P CB -0.198 31.365 31.700 -0.229 0.000 0.789 81 A N -1.160 121.649 122.820 -0.018 0.000 1.940 81 A HA -0.235 4.085 4.320 0.000 0.000 0.219 81 A C 2.126 179.711 177.584 0.002 0.000 1.176 81 A CA 2.094 54.126 52.037 -0.008 0.000 0.631 81 A CB -1.422 17.591 19.000 0.023 0.000 0.814 81 A HN 0.150 nan 8.150 nan 0.000 0.446 82 M N -0.944 118.665 119.600 0.016 0.000 2.156 82 M HA 0.007 4.487 4.480 0.000 0.000 0.264 82 M C 2.034 178.339 176.300 0.008 0.000 1.067 82 M CA 1.286 56.596 55.300 0.016 0.000 1.131 82 M CB -0.451 32.164 32.600 0.024 0.000 1.368 82 M HN 0.349 nan 8.290 nan 0.000 0.416 83 I N 0.318 120.890 120.570 0.003 0.000 2.226 83 I HA -0.299 3.871 4.170 0.000 0.000 0.245 83 I C 2.353 178.463 176.117 -0.010 0.000 1.100 83 I CA 1.433 62.733 61.300 -0.001 0.000 1.374 83 I CB -0.414 37.583 38.000 -0.006 0.000 1.057 83 I HN 0.270 nan 8.210 nan 0.000 0.413 84 K N 0.205 120.590 120.400 -0.026 0.000 2.097 84 K HA -0.212 4.108 4.320 0.000 0.000 0.205 84 K C 1.760 178.349 176.600 -0.018 0.000 1.050 84 K CA 1.595 57.861 56.287 -0.035 0.000 0.938 84 K CB -0.260 32.209 32.500 -0.051 0.000 0.718 84 K HN 0.205 nan 8.250 nan 0.000 0.442 85 D N 1.188 121.583 120.400 -0.009 0.000 2.158 85 D HA -0.173 4.468 4.640 0.000 0.000 0.197 85 D C 1.549 177.853 176.300 0.007 0.000 0.995 85 D CA 1.003 55.003 54.000 0.000 0.000 0.846 85 D CB 0.052 40.856 40.800 0.006 0.000 0.941 85 D HN 0.003 nan 8.370 nan 0.000 0.456 86 I N -0.575 120.001 120.570 0.012 0.000 2.928 86 I HA 0.154 4.324 4.170 0.000 0.000 0.266 86 I C 1.790 177.918 176.117 0.019 0.000 1.234 86 I CA 1.071 62.383 61.300 0.022 0.000 1.483 86 I CB 0.037 38.055 38.000 0.030 0.000 1.097 86 I HN 0.302 nan 8.210 nan 0.000 0.455 87 G N 0.141 108.946 108.800 0.009 0.000 2.131 87 G HA2 -0.121 3.840 3.960 0.000 0.000 0.223 87 G HA3 -0.121 3.840 3.960 0.000 0.000 0.223 87 G C 0.454 175.361 174.900 0.012 0.000 0.990 87 G CA -0.022 45.081 45.100 0.005 0.000 0.671 87 G HN 0.672 nan 8.290 nan 0.000 0.521 88 A N -0.375 122.453 122.820 0.014 0.000 2.322 88 A HA 0.901 5.221 4.320 0.000 0.000 0.269 88 A C 1.167 178.757 177.584 0.010 0.000 1.094 88 A CA 0.709 52.766 52.037 0.034 0.000 0.807 88 A CB 1.215 20.239 19.000 0.040 0.000 1.047 88 A HN 1.792 nan 8.150 nan 0.000 0.487 89 A N 0.541 123.382 122.820 0.035 0.000 2.508 89 A HA 0.503 4.824 4.320 0.000 0.000 0.250 89 A C -0.302 177.060 177.584 -0.369 0.000 1.208 89 A CA -0.166 51.780 52.037 -0.150 0.000 0.960 89 A CB 0.120 19.020 19.000 -0.165 0.000 1.099 89 A HN 0.761 nan 8.150 nan 0.000 0.542 90 W N -2.825 118.466 121.300 -0.015 0.000 3.029 90 W HA 0.614 5.276 4.660 0.002 0.000 0.339 90 W C -0.816 175.686 176.519 -0.028 0.000 1.198 90 W CA -0.728 56.611 57.345 -0.010 0.000 1.148 90 W CB 1.700 31.176 29.460 0.027 0.000 1.451 90 W HN 0.017 nan 8.180 nan 0.000 0.564 91 V N 2.879 122.946 119.914 0.255 0.000 2.888 91 V HA 0.583 4.703 4.120 0.000 0.000 0.309 91 V C -1.227 174.944 176.094 0.128 0.000 1.114 91 V CA -1.090 61.285 62.300 0.126 0.000 0.940 91 V CB 1.824 33.676 31.823 0.048 0.000 1.021 91 V HN 0.480 nan 8.190 nan 0.000 0.426 92 I N 6.963 127.577 120.570 0.073 0.000 2.304 92 I HA 0.441 4.611 4.170 0.000 0.000 0.291 92 I C -0.547 175.597 176.117 0.045 0.000 1.018 92 I CA -0.184 61.149 61.300 0.056 0.000 1.260 92 I CB 1.106 39.125 38.000 0.032 0.000 1.390 92 I HN 0.379 nan 8.210 nan 0.000 0.475 93 L N 5.172 126.419 121.223 0.039 0.000 2.362 93 L HA 0.594 4.934 4.340 0.000 0.000 0.271 93 L C 0.915 177.797 176.870 0.020 0.000 1.002 93 L CA -0.593 54.260 54.840 0.022 0.000 0.818 93 L CB 1.903 43.959 42.059 -0.004 0.000 1.298 93 L HN 0.845 nan 8.230 nan 0.000 0.420 94 G N 0.197 109.007 108.800 0.017 0.000 2.143 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 94 G C 0.350 175.249 174.900 -0.001 0.000 0.991 94 G CA 0.072 45.168 45.100 -0.007 0.000 0.689 94 G HN 0.799 nan 8.290 nan 0.000 0.522 95 H N 0.878 119.930 119.070 -0.031 0.000 3.038 95 H HA 0.190 4.746 4.556 -0.000 0.000 0.338 95 H C 1.835 177.145 175.328 -0.031 0.000 1.041 95 H CA 1.138 57.170 56.048 -0.026 0.000 1.394 95 H CB 0.949 30.707 29.762 -0.007 0.000 1.357 95 H HN 0.222 nan 8.280 nan 0.000 0.600 96 S N 3.246 118.680 115.700 -0.443 0.000 2.381 96 S HA -0.250 4.220 4.470 0.000 0.000 0.230 96 S C 1.665 176.318 174.600 0.087 0.000 1.052 96 S CA 2.162 60.273 58.200 -0.149 0.000 1.068 96 S CB -0.022 63.050 63.200 -0.214 0.000 0.918 96 S HN 0.788 nan 8.310 nan 0.000 0.448 97 E N 0.037 120.459 120.200 0.370 0.000 2.150 97 E HA -0.050 4.300 4.350 0.000 0.000 0.193 97 E C 2.499 179.268 176.600 0.282 0.000 0.985 97 E CA 0.836 57.420 56.400 0.307 0.000 0.814 97 E CB -0.022 29.874 29.700 0.327 0.000 0.752 97 E HN 0.303 nan 8.360 nan 0.000 0.466 98 R N 0.715 121.381 120.500 0.277 0.000 2.092 98 R HA 0.015 4.355 4.340 0.000 0.000 0.231 98 R C 2.159 178.508 176.300 0.081 0.000 1.119 98 R CA 1.063 57.310 56.100 0.245 0.000 0.970 98 R CB -0.447 29.942 30.300 0.148 0.000 0.864 98 R HN 0.205 nan 8.270 nan 0.000 0.440 99 R N -0.266 120.157 120.500 -0.129 0.000 2.061 99 R HA -0.087 4.254 4.340 0.000 0.000 0.230 99 R C 2.033 178.070 176.300 -0.439 0.000 1.140 99 R CA 1.755 57.623 56.100 -0.388 0.000 0.940 99 R CB -0.405 29.433 30.300 -0.771 0.000 0.839 99 R HN 0.478 nan 8.270 nan 0.000 0.429 100 H N -0.986 118.089 119.070 0.009 0.000 2.547 100 H HA 0.092 4.648 4.556 0.001 0.000 0.272 100 H C 1.759 177.028 175.328 -0.098 0.000 0.971 100 H CA 0.421 56.450 56.048 -0.031 0.000 1.245 100 H CB 0.508 30.252 29.762 -0.030 0.000 1.440 100 H HN -0.054 nan 8.280 nan 0.000 0.540 101 V N -0.512 119.331 119.914 -0.118 0.000 2.672 101 V HA -0.057 4.063 4.120 0.000 0.000 0.242 101 V C 0.911 176.611 176.094 -0.657 0.000 1.059 101 V CA 1.072 63.106 62.300 -0.443 0.000 1.081 101 V CB -0.129 31.307 31.823 -0.645 0.000 0.752 101 V HN 0.262 nan 8.190 nan 0.000 0.472 102 F N 1.011 120.972 119.950 0.019 0.000 2.727 102 F HA 0.490 5.017 4.527 0.000 0.000 0.302 102 F C 1.849 177.652 175.800 0.004 0.000 1.097 102 F CA 0.430 58.437 58.000 0.012 0.000 1.330 102 F CB -0.447 38.561 39.000 0.012 0.000 1.084 102 F HN 0.255 nan 8.300 nan 0.000 0.578 103 G N 0.976 109.815 108.800 0.065 0.000 2.198 103 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 103 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 103 G C -0.001 174.926 174.900 0.045 0.000 1.025 103 G CA -0.184 44.942 45.100 0.043 0.000 0.769 103 G HN 0.429 nan 8.290 nan 0.000 0.507 104 E N 1.152 121.376 120.200 0.040 0.000 2.217 104 E HA 0.370 4.720 4.350 0.000 0.000 0.279 104 E C 1.022 177.613 176.600 -0.015 0.000 1.068 104 E CA 0.388 56.804 56.400 0.025 0.000 0.882 104 E CB 0.735 30.452 29.700 0.028 0.000 1.039 104 E HN 0.563 nan 8.360 nan 0.000 0.418 105 S N 2.590 118.289 115.700 -0.002 0.000 2.632 105 S HA 0.070 4.540 4.470 0.000 0.000 0.267 105 S C 0.783 175.371 174.600 -0.019 0.000 1.276 105 S CA -0.780 57.415 58.200 -0.009 0.000 0.998 105 S CB 1.303 64.505 63.200 0.004 0.000 0.953 105 S HN 0.408 nan 8.310 nan 0.000 0.547 106 D N 0.799 121.189 120.400 -0.017 0.000 2.133 106 D HA -0.174 4.466 4.640 0.000 0.000 0.195 106 D C 1.746 178.032 176.300 -0.022 0.000 0.997 106 D CA 1.738 55.726 54.000 -0.020 0.000 0.840 106 D CB -0.262 40.533 40.800 -0.008 0.000 0.947 106 D HN 0.884 nan 8.370 nan 0.000 0.452 107 E N 0.208 120.398 120.200 -0.016 0.000 2.058 107 E HA -0.195 4.155 4.350 0.000 0.000 0.194 107 E C 2.255 178.830 176.600 -0.042 0.000 0.997 107 E CA 0.607 56.994 56.400 -0.022 0.000 0.801 107 E CB -0.088 29.603 29.700 -0.014 0.000 0.746 107 E HN 0.100 nan 8.360 nan 0.000 0.450 108 L N 1.021 122.219 121.223 -0.041 0.000 2.046 108 L HA -0.121 4.219 4.340 0.000 0.000 0.208 108 L C 2.164 178.984 176.870 -0.083 0.000 1.077 108 L CA 1.516 56.315 54.840 -0.068 0.000 0.747 108 L CB -0.379 41.657 42.059 -0.040 0.000 0.896 108 L HN 0.221 nan 8.230 nan 0.000 0.432 109 I N -0.289 120.247 120.570 -0.057 0.000 2.226 109 I HA -0.231 3.939 4.170 0.000 0.000 0.245 109 I C 2.446 178.523 176.117 -0.066 0.000 1.100 109 I CA 1.383 62.649 61.300 -0.057 0.000 1.374 109 I CB -1.002 36.971 38.000 -0.044 0.000 1.057 109 I HN 0.439 nan 8.210 nan 0.000 0.413 110 G N -0.312 108.452 108.800 -0.061 0.000 2.422 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 110 G C 1.584 176.439 174.900 -0.075 0.000 1.146 110 G CA 0.398 45.462 45.100 -0.061 0.000 0.769 110 G HN 0.393 nan 8.290 nan 0.000 0.547 111 Q N -0.070 119.675 119.800 -0.091 0.000 2.123 111 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 111 Q C 2.579 178.506 176.000 -0.121 0.000 0.966 111 Q CA 1.054 56.788 55.803 -0.116 0.000 0.845 111 Q CB -0.041 28.602 28.738 -0.159 0.000 0.907 111 Q HN 0.409 nan 8.270 nan 0.000 0.439 112 K N -0.119 120.202 120.400 -0.132 0.000 2.057 112 K HA -0.107 4.213 4.320 0.000 0.000 0.206 112 K C 2.076 178.639 176.600 -0.063 0.000 1.050 112 K CA 1.235 57.459 56.287 -0.105 0.000 0.935 112 K CB -0.088 32.351 32.500 -0.102 0.000 0.715 112 K HN 0.006 nan 8.250 nan 0.000 0.439 113 V N 1.604 121.471 119.914 -0.078 0.000 2.255 113 V HA -0.298 3.822 4.120 0.000 0.000 0.247 113 V C 2.388 178.421 176.094 -0.101 0.000 1.051 113 V CA 2.174 64.418 62.300 -0.094 0.000 1.018 113 V CB -0.760 30.997 31.823 -0.110 0.000 0.641 113 V HN 0.388 nan 8.190 nan 0.000 0.445 114 A N -1.235 121.535 122.820 -0.084 0.000 1.940 114 A HA -0.299 4.022 4.320 0.000 0.000 0.219 114 A C 2.247 179.811 177.584 -0.035 0.000 1.176 114 A CA 2.105 54.098 52.037 -0.072 0.000 0.631 114 A CB -0.895 18.072 19.000 -0.055 0.000 0.814 114 A HN 0.754 nan 8.150 nan 0.000 0.446 115 H N -0.590 118.405 119.070 -0.124 0.000 2.363 115 H HA 0.031 4.586 4.556 -0.002 0.000 0.301 115 H C 2.283 177.549 175.328 -0.104 0.000 1.074 115 H CA 1.146 57.125 56.048 -0.115 0.000 1.354 115 H CB 0.018 29.697 29.762 -0.139 0.000 1.397 115 H HN 0.442 nan 8.280 nan 0.000 0.516 116 A N 1.162 123.859 122.820 -0.204 0.000 1.933 116 A HA -0.093 4.227 4.320 0.000 0.000 0.218 116 A C 2.607 180.051 177.584 -0.232 0.000 1.175 116 A CA 1.024 52.913 52.037 -0.246 0.000 0.628 116 A CB -0.693 18.225 19.000 -0.137 0.000 0.814 116 A HN 0.413 nan 8.150 nan 0.000 0.444 117 L N -0.974 120.136 121.223 -0.189 0.000 2.109 117 L HA -0.115 4.225 4.340 0.000 0.000 0.207 117 L C 3.057 179.823 176.870 -0.172 0.000 1.086 117 L CA 0.842 55.573 54.840 -0.183 0.000 0.760 117 L CB -0.494 41.457 42.059 -0.180 0.000 0.910 117 L HN 0.416 nan 8.230 nan 0.000 0.437 118 A N -0.286 122.435 122.820 -0.164 0.000 1.933 118 A HA -0.177 4.143 4.320 0.000 0.000 0.218 118 A C 2.061 179.549 177.584 -0.160 0.000 1.175 118 A CA 1.369 53.329 52.037 -0.129 0.000 0.628 118 A CB -0.301 18.656 19.000 -0.070 0.000 0.814 118 A HN 0.349 nan 8.150 nan 0.000 0.444 119 E N -1.162 118.885 120.200 -0.254 0.000 2.511 119 E HA 0.119 4.470 4.350 0.000 0.000 0.196 119 E C 1.202 177.694 176.600 -0.180 0.000 1.066 119 E CA 0.678 56.936 56.400 -0.237 0.000 0.871 119 E CB -0.237 29.252 29.700 -0.351 0.000 0.863 119 E HN 0.833 nan 8.360 nan 0.000 0.520 120 G N 1.189 109.883 108.800 -0.176 0.000 2.141 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 120 G C 0.270 175.045 174.900 -0.208 0.000 0.982 120 G CA 0.084 45.084 45.100 -0.167 0.000 0.662 120 G HN 0.202 nan 8.290 nan 0.000 0.527 121 L N 0.568 121.655 121.223 -0.227 0.000 2.421 121 L HA 0.629 4.969 4.340 0.000 0.000 0.263 121 L C 1.399 178.056 176.870 -0.355 0.000 1.122 121 L CA -0.211 54.467 54.840 -0.269 0.000 0.804 121 L CB 1.006 42.949 42.059 -0.193 0.000 1.150 121 L HN 0.200 nan 8.230 nan 0.000 0.457 122 G N 0.901 109.350 108.800 -0.586 0.000 2.448 122 G HA2 0.513 4.473 3.960 0.000 0.000 0.285 122 G HA3 0.513 4.473 3.960 0.000 0.000 0.285 122 G C -0.919 173.874 174.900 -0.178 0.000 1.176 122 G CA -0.293 44.327 45.100 -0.799 0.000 0.852 122 G HN 0.308 nan 8.290 nan 0.000 0.530 123 V N 1.820 121.784 119.914 0.083 0.000 2.656 123 V HA 0.406 4.526 4.120 0.000 0.000 0.307 123 V C -0.318 175.925 176.094 0.249 0.000 1.051 123 V CA -0.556 61.845 62.300 0.167 0.000 0.893 123 V CB 1.856 33.675 31.823 -0.006 0.000 0.999 123 V HN 0.628 nan 8.190 nan 0.000 0.426 124 I N 4.072 124.753 120.570 0.185 0.000 2.359 124 I HA 0.635 4.805 4.170 0.000 0.000 0.284 124 I C 0.381 176.509 176.117 0.019 0.000 1.018 124 I CA -0.288 61.034 61.300 0.037 0.000 1.173 124 I CB 1.493 39.485 38.000 -0.013 0.000 1.326 124 I HN 0.687 nan 8.210 nan 0.000 0.462 125 A N 6.061 128.876 122.820 -0.007 0.000 2.276 125 A HA 0.584 4.904 4.320 0.000 0.000 0.316 125 A C -0.439 177.131 177.584 -0.024 0.000 1.229 125 A CA -0.371 51.657 52.037 -0.015 0.000 0.851 125 A CB 0.512 19.496 19.000 -0.028 0.000 1.165 125 A HN 0.762 nan 8.150 nan 0.000 0.513 126 C N 3.034 122.318 119.300 -0.027 0.000 2.365 126 C HA 0.754 5.214 4.460 0.000 0.000 0.351 126 C C 0.332 175.288 174.990 -0.058 0.000 1.240 126 C CA -0.306 58.678 59.018 -0.058 0.000 2.062 126 C CB -0.680 27.010 27.740 -0.083 0.000 2.387 126 C HN 0.768 nan 8.230 nan 0.000 0.537 127 I N 0.514 121.056 120.570 -0.047 0.000 3.006 127 I HA 0.989 5.159 4.170 0.000 0.000 0.306 127 I C -0.349 175.783 176.117 0.025 0.000 1.250 127 I CA -0.366 60.932 61.300 -0.003 0.000 0.996 127 I CB 2.267 40.279 38.000 0.019 0.000 1.261 127 I HN 0.833 nan 8.210 nan 0.000 0.442 128 G N 2.895 111.733 108.800 0.064 0.000 2.376 128 G HA2 0.342 4.302 3.960 0.000 0.000 0.302 128 G HA3 0.342 4.302 3.960 0.000 0.000 0.302 128 G C -1.968 172.982 174.900 0.084 0.000 1.586 128 G CA -0.618 44.528 45.100 0.076 0.000 0.907 128 G HN 1.010 nan 8.290 nan 0.000 0.655 129 E N 0.955 121.241 120.200 0.143 0.000 2.227 129 E HA 0.580 4.930 4.350 0.000 0.000 0.268 129 E C -0.434 176.250 176.600 0.140 0.000 0.990 129 E CA -0.510 55.973 56.400 0.137 0.000 0.856 129 E CB 1.891 31.707 29.700 0.193 0.000 1.159 129 E HN 0.435 nan 8.360 nan 0.000 0.401 130 K N 0.886 121.348 120.400 0.103 0.000 2.107 130 K HA 0.144 4.464 4.320 0.000 0.000 0.251 130 K C 1.018 177.762 176.600 0.241 0.000 1.012 130 K CA -0.640 55.714 56.287 0.110 0.000 0.920 130 K CB 0.709 33.189 32.500 -0.034 0.000 1.033 130 K HN 0.307 nan 8.250 nan 0.000 0.478 131 L N 2.337 123.700 121.223 0.234 0.000 2.012 131 L HA -0.242 4.098 4.340 0.000 0.000 0.210 131 L C 1.859 178.715 176.870 -0.024 0.000 1.073 131 L CA 2.053 56.918 54.840 0.041 0.000 0.748 131 L CB -0.643 41.413 42.059 -0.004 0.000 0.891 131 L HN 0.899 nan 8.230 nan 0.000 0.431 132 D N -1.131 119.268 120.400 -0.002 0.000 2.149 132 D HA -0.269 4.371 4.640 0.000 0.000 0.198 132 D C 1.658 177.954 176.300 -0.006 0.000 0.990 132 D CA 1.789 55.780 54.000 -0.015 0.000 0.839 132 D CB -0.394 40.399 40.800 -0.012 0.000 0.948 132 D HN 0.606 nan 8.370 nan 0.000 0.460 133 E N 0.351 120.561 120.200 0.018 0.000 2.072 133 E HA -0.127 4.223 4.350 0.000 0.000 0.190 133 E C 2.388 179.001 176.600 0.022 0.000 0.982 133 E CA 0.571 56.986 56.400 0.025 0.000 0.803 133 E CB -0.061 29.665 29.700 0.044 0.000 0.755 133 E HN 0.220 nan 8.360 nan 0.000 0.453 134 R N 1.412 121.934 120.500 0.036 0.000 2.083 134 R HA -0.173 4.167 4.340 0.000 0.000 0.237 134 R C 1.949 178.221 176.300 -0.047 0.000 1.137 134 R CA 1.667 57.773 56.100 0.010 0.000 0.951 134 R CB 0.024 30.298 30.300 -0.042 0.000 0.851 134 R HN 0.143 nan 8.270 nan 0.000 0.434 135 E N -0.420 119.735 120.200 -0.075 0.000 2.204 135 E HA -0.129 4.221 4.350 0.000 0.000 0.194 135 E C 1.568 178.142 176.600 -0.044 0.000 0.989 135 E CA 0.908 57.263 56.400 -0.075 0.000 0.824 135 E CB 0.054 29.703 29.700 -0.085 0.000 0.756 135 E HN 0.480 nan 8.360 nan 0.000 0.477 136 A N 0.456 123.259 122.820 -0.029 0.000 2.208 136 A HA 0.240 4.560 4.320 0.000 0.000 0.209 136 A C 1.723 179.297 177.584 -0.015 0.000 1.161 136 A CA 0.814 52.840 52.037 -0.018 0.000 0.782 136 A CB -0.162 18.832 19.000 -0.011 0.000 0.816 136 A HN 0.310 nan 8.150 nan 0.000 0.477 137 G N -0.084 108.706 108.800 -0.018 0.000 2.136 137 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 137 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 137 G C 0.505 175.393 174.900 -0.019 0.000 0.989 137 G CA 0.357 45.447 45.100 -0.017 0.000 0.682 137 G HN 1.296 nan 8.290 nan 0.000 0.522 138 I N -2.506 118.054 120.570 -0.017 0.000 3.856 138 I HA 0.353 4.524 4.170 0.000 0.000 0.333 138 I C 1.562 177.651 176.117 -0.046 0.000 1.525 138 I CA 0.303 61.586 61.300 -0.028 0.000 1.173 138 I CB -0.227 37.765 38.000 -0.014 0.000 1.175 138 I HN -0.091 nan 8.210 nan 0.000 0.424 139 T N 0.944 115.475 114.554 -0.038 0.000 2.635 139 T HA -0.239 4.111 4.350 0.000 0.000 0.267 139 T C 1.624 176.216 174.700 -0.180 0.000 1.040 139 T CA 2.360 64.436 62.100 -0.040 0.000 1.156 139 T CB -0.152 68.725 68.868 0.016 0.000 0.863 139 T HN 0.576 nan 8.240 nan 0.000 0.430 140 E N 0.683 120.710 120.200 -0.288 0.000 2.058 140 E HA -0.196 4.155 4.350 0.000 0.000 0.194 140 E C 2.374 178.564 176.600 -0.683 0.000 0.997 140 E CA 1.139 57.148 56.400 -0.652 0.000 0.801 140 E CB -0.067 29.315 29.700 -0.529 0.000 0.746 140 E HN 0.337 nan 8.360 nan 0.000 0.450 141 K N 0.349 120.573 120.400 -0.292 0.000 2.009 141 K HA -0.173 4.147 4.320 0.000 0.000 0.210 141 K C 2.086 178.635 176.600 -0.084 0.000 1.049 141 K CA 1.674 57.895 56.287 -0.111 0.000 0.929 141 K CB -0.153 32.328 32.500 -0.031 0.000 0.714 141 K HN 0.052 nan 8.250 nan 0.000 0.440 142 V N 1.535 121.399 119.914 -0.085 0.000 2.237 142 V HA -0.251 3.869 4.120 0.000 0.000 0.245 142 V C 2.492 178.550 176.094 -0.059 0.000 1.046 142 V CA 1.954 64.231 62.300 -0.038 0.000 1.007 142 V CB -0.691 31.132 31.823 -0.000 0.000 0.638 142 V HN 0.420 nan 8.190 nan 0.000 0.445 143 V N -2.356 117.485 119.914 -0.122 0.000 2.407 143 V HA -0.204 3.916 4.120 0.000 0.000 0.248 143 V C 2.340 178.377 176.094 -0.094 0.000 1.055 143 V CA 1.928 64.163 62.300 -0.108 0.000 1.049 143 V CB -1.106 30.635 31.823 -0.137 0.000 0.662 143 V HN 0.338 nan 8.190 nan 0.000 0.455 144 F N 1.303 121.108 119.950 -0.242 0.000 2.234 144 F HA 0.088 4.615 4.527 0.001 0.000 0.299 144 F C 2.546 178.129 175.800 -0.361 0.000 1.087 144 F CA 1.183 58.910 58.000 -0.455 0.000 1.340 144 F CB -1.058 37.794 39.000 -0.245 0.000 1.031 144 F HN 0.289 nan 8.300 nan 0.000 0.500 145 E N -0.078 120.131 120.200 0.016 0.000 2.051 145 E HA -0.224 4.126 4.350 0.000 0.000 0.192 145 E C 2.168 178.742 176.600 -0.043 0.000 0.991 145 E CA 1.314 57.719 56.400 0.009 0.000 0.799 145 E CB -0.188 29.530 29.700 0.030 0.000 0.748 145 E HN 0.497 nan 8.360 nan 0.000 0.449 146 Q N -0.218 119.547 119.800 -0.057 0.000 2.084 146 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 146 Q C 2.235 178.165 176.000 -0.116 0.000 0.978 146 Q CA 1.711 57.477 55.803 -0.062 0.000 0.844 146 Q CB -0.068 28.647 28.738 -0.038 0.000 0.898 146 Q HN 0.225 nan 8.270 nan 0.000 0.426 147 T N 1.115 115.533 114.554 -0.226 0.000 2.821 147 T HA -0.145 4.205 4.350 0.000 0.000 0.267 147 T C 1.695 176.179 174.700 -0.360 0.000 1.046 147 T CA 1.243 63.133 62.100 -0.350 0.000 1.139 147 T CB -0.086 68.392 68.868 -0.650 0.000 0.871 147 T HN 0.224 nan 8.240 nan 0.000 0.454 148 K N 1.115 121.303 120.400 -0.353 0.000 2.097 148 K HA 0.006 4.326 4.320 0.000 0.000 0.206 148 K C 2.509 179.137 176.600 0.046 0.000 1.049 148 K CA 1.097 57.368 56.287 -0.027 0.000 0.933 148 K CB -0.303 32.283 32.500 0.143 0.000 0.717 148 K HN 0.272 nan 8.250 nan 0.000 0.442 149 A N 1.053 123.870 122.820 -0.005 0.000 1.940 149 A HA -0.147 4.173 4.320 0.000 0.000 0.219 149 A C 2.018 179.599 177.584 -0.005 0.000 1.176 149 A CA 1.450 53.489 52.037 0.004 0.000 0.631 149 A CB -0.463 18.531 19.000 -0.010 0.000 0.814 149 A HN 0.343 nan 8.150 nan 0.000 0.446 150 I N -0.744 119.813 120.570 -0.021 0.000 2.235 150 I HA -0.153 4.017 4.170 0.000 0.000 0.241 150 I C 2.933 179.039 176.117 -0.019 0.000 1.085 150 I CA 0.906 62.184 61.300 -0.038 0.000 1.378 150 I CB -0.301 37.670 38.000 -0.048 0.000 1.076 150 I HN 0.309 nan 8.210 nan 0.000 0.415 151 A N 0.159 123.045 122.820 0.110 0.000 1.972 151 A HA -0.236 4.084 4.320 0.000 0.000 0.219 151 A C 1.812 179.533 177.584 0.228 0.000 1.169 151 A CA 1.924 54.145 52.037 0.306 0.000 0.635 151 A CB -0.563 18.833 19.000 0.660 0.000 0.810 151 A HN 0.334 nan 8.150 nan 0.000 0.446 152 D N -0.091 120.410 120.400 0.168 0.000 2.378 152 D HA -0.039 4.601 4.640 0.000 0.000 0.222 152 D C 0.836 177.162 176.300 0.045 0.000 0.980 152 D CA 0.563 54.635 54.000 0.121 0.000 0.907 152 D CB -0.113 40.751 40.800 0.106 0.000 0.899 152 D HN 0.420 nan 8.370 nan 0.000 0.527 153 N N -0.287 118.409 118.700 -0.006 0.000 2.187 153 N HA 0.045 4.785 4.740 0.000 0.000 0.212 153 N C -0.612 174.818 175.510 -0.134 0.000 1.152 153 N CA 0.055 53.069 53.050 -0.061 0.000 0.872 153 N CB 2.080 40.528 38.487 -0.066 0.000 1.025 153 N HN -0.058 nan 8.380 nan 0.000 0.514 154 V N 1.767 121.567 119.914 -0.190 0.000 2.334 154 V HA 0.240 4.360 4.120 0.000 0.000 0.281 154 V C 1.039 176.976 176.094 -0.261 0.000 1.016 154 V CA -0.469 61.594 62.300 -0.395 0.000 0.832 154 V CB 1.973 33.206 31.823 -0.984 0.000 0.999 154 V HN -0.026 nan 8.190 nan 0.000 0.439 155 K N 1.806 122.090 120.400 -0.193 0.000 2.242 155 K HA 0.119 4.439 4.320 0.000 0.000 0.200 155 K C 0.142 176.711 176.600 -0.052 0.000 1.050 155 K CA 0.446 56.687 56.287 -0.076 0.000 0.981 155 K CB 0.412 32.880 32.500 -0.053 0.000 0.795 155 K HN 0.644 nan 8.250 nan 0.000 0.477 156 D N -1.109 119.210 120.400 -0.136 0.000 2.575 156 D HA 0.088 4.728 4.640 0.000 0.000 0.250 156 D C -0.447 175.784 176.300 -0.114 0.000 1.279 156 D CA -0.595 53.378 54.000 -0.045 0.000 0.925 156 D CB 0.487 41.264 40.800 -0.037 0.000 1.261 156 D HN -0.068 nan 8.370 nan 0.000 0.567 157 W N 2.265 123.565 121.300 -0.001 0.000 2.800 157 W HA -0.029 4.631 4.660 0.001 0.000 0.249 157 W C 2.445 178.966 176.519 0.004 0.000 1.294 157 W CA 0.646 57.995 57.345 0.007 0.000 1.402 157 W CB 0.103 29.575 29.460 0.020 0.000 1.126 157 W HN 0.521 nan 8.180 nan 0.000 0.652 158 S N 0.303 116.101 115.700 0.163 0.000 2.419 158 S HA -0.185 4.285 4.470 0.000 0.000 0.235 158 S C 1.466 176.108 174.600 0.070 0.000 1.019 158 S CA 1.081 59.346 58.200 0.108 0.000 0.982 158 S CB -0.237 62.999 63.200 0.060 0.000 0.789 158 S HN 0.176 nan 8.310 nan 0.000 0.490 159 K N 1.094 121.495 120.400 0.002 0.000 2.498 159 K HA 0.389 4.709 4.320 0.000 0.000 0.207 159 K C -0.745 175.845 176.600 -0.016 0.000 1.033 159 K CA -0.044 56.197 56.287 -0.077 0.000 1.138 159 K CB 1.047 33.422 32.500 -0.208 0.000 0.860 159 K HN 0.282 nan 8.250 nan 0.000 0.490 160 V N 1.391 121.345 119.914 0.067 0.000 2.513 160 V HA 0.378 4.498 4.120 0.000 0.000 0.299 160 V C -0.127 176.044 176.094 0.127 0.000 1.035 160 V CA -0.915 61.432 62.300 0.079 0.000 0.889 160 V CB 2.242 34.035 31.823 -0.050 0.000 0.988 160 V HN -0.195 nan 8.190 nan 0.000 0.440 161 V N 5.582 125.528 119.914 0.053 0.000 2.531 161 V HA 0.478 4.598 4.120 0.000 0.000 0.301 161 V C -0.378 175.668 176.094 -0.080 0.000 1.034 161 V CA -0.514 61.702 62.300 -0.140 0.000 0.865 161 V CB 1.884 33.354 31.823 -0.587 0.000 0.995 161 V HN 0.632 nan 8.190 nan 0.000 0.424 162 L N 4.052 125.246 121.223 -0.049 0.000 2.289 162 L HA 0.816 5.157 4.340 0.000 0.000 0.285 162 L C 0.284 177.113 176.870 -0.068 0.000 1.049 162 L CA -0.405 54.422 54.840 -0.023 0.000 0.804 162 L CB 1.683 43.756 42.059 0.022 0.000 1.195 162 L HN 0.765 nan 8.230 nan 0.000 0.428 163 A N 3.535 126.324 122.820 -0.051 0.000 2.310 163 A HA 0.385 4.705 4.320 0.000 0.000 0.304 163 A C -1.350 176.220 177.584 -0.023 0.000 1.231 163 A CA -0.394 51.616 52.037 -0.046 0.000 0.799 163 A CB 0.575 19.540 19.000 -0.059 0.000 1.162 163 A HN 0.573 nan 8.150 nan 0.000 0.486 164 Y N 2.611 122.839 120.300 -0.119 0.000 2.425 164 Y HA 0.458 5.007 4.550 -0.000 0.000 0.347 164 Y C -0.233 175.595 175.900 -0.120 0.000 0.976 164 Y CA -0.590 57.453 58.100 -0.095 0.000 1.190 164 Y CB 0.675 39.087 38.460 -0.080 0.000 1.136 164 Y HN 0.650 nan 8.280 nan 0.000 0.517 165 E N 8.873 128.647 120.200 -0.709 0.000 2.402 165 E HA 0.239 4.590 4.350 0.000 0.000 0.244 165 E C -2.836 173.279 176.600 -0.807 0.000 0.945 165 E CA -2.283 53.640 56.400 -0.795 0.000 0.774 165 E CB 1.085 30.471 29.700 -0.523 0.000 1.296 165 E HN 0.467 nan 8.360 nan 0.000 0.414 166 P HA -0.056 nan 4.420 nan 0.000 0.263 166 P C 1.177 177.982 177.300 -0.825 0.000 1.195 166 P CA -0.012 62.534 63.100 -0.923 0.000 0.762 166 P CB 1.143 32.085 31.700 -1.263 0.000 0.799 167 V N 4.305 123.927 119.914 -0.487 0.000 2.332 167 V HA -0.216 3.904 4.120 0.000 0.000 0.248 167 V C 2.288 178.253 176.094 -0.215 0.000 1.055 167 V CA 2.005 64.138 62.300 -0.278 0.000 1.038 167 V CB -1.539 30.182 31.823 -0.171 0.000 0.651 167 V HN 0.704 nan 8.190 nan 0.000 0.450 168 W N 0.941 122.207 121.300 -0.056 0.000 2.424 168 W HA 0.003 4.663 4.660 0.000 0.000 0.264 168 W C 1.901 178.413 176.519 -0.011 0.000 1.229 168 W CA 0.954 58.282 57.345 -0.029 0.000 1.208 168 W CB -0.827 28.625 29.460 -0.013 0.000 1.127 168 W HN 0.323 nan 8.180 nan 0.000 0.588 169 A N 0.822 123.403 122.820 -0.398 0.000 2.220 169 A HA 0.241 4.561 4.320 0.000 0.000 0.211 169 A C 0.906 178.385 177.584 -0.176 0.000 1.176 169 A CA -0.202 51.671 52.037 -0.273 0.000 0.834 169 A CB -0.483 18.204 19.000 -0.522 0.000 0.868 169 A HN 0.180 nan 8.150 nan 0.000 0.488 170 I N 0.760 121.214 120.570 -0.192 0.000 2.436 170 I HA 0.307 4.477 4.170 0.000 0.000 0.289 170 I C 1.512 177.610 176.117 -0.032 0.000 1.083 170 I CA 0.752 61.983 61.300 -0.116 0.000 1.372 170 I CB 0.369 38.299 38.000 -0.117 0.000 1.408 170 I HN 0.403 nan 8.210 nan 0.000 0.516 171 G N 4.215 113.007 108.800 -0.013 0.000 2.180 171 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 171 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 171 G C 0.863 175.776 174.900 0.022 0.000 0.989 171 G CA 0.953 46.059 45.100 0.010 0.000 0.692 171 G HN 0.727 nan 8.290 nan 0.000 0.526 172 T N -3.650 110.922 114.554 0.030 0.000 3.037 172 T HA 0.443 4.793 4.350 0.000 0.000 0.252 172 T C 2.379 177.114 174.700 0.060 0.000 1.073 172 T CA 1.605 63.737 62.100 0.053 0.000 1.091 172 T CB 0.453 69.372 68.868 0.085 0.000 0.935 172 T HN 2.097 nan 8.240 nan 0.000 0.488 173 G N 1.675 110.510 108.800 0.058 0.000 2.175 173 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 173 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 173 G C 0.120 175.076 174.900 0.093 0.000 0.982 173 G CA -0.006 45.131 45.100 0.061 0.000 0.641 173 G HN 0.592 nan 8.290 nan 0.000 0.527 174 K N 2.575 123.056 120.400 0.135 0.000 2.333 174 K HA 0.390 4.710 4.320 0.000 0.000 0.241 174 K C 0.441 177.199 176.600 0.263 0.000 1.193 174 K CA 0.041 56.459 56.287 0.217 0.000 1.142 174 K CB 0.226 32.910 32.500 0.306 0.000 1.731 174 K HN 0.295 nan 8.250 nan 0.000 0.344 175 T N 1.277 115.945 114.554 0.190 0.000 2.932 175 T HA 0.115 4.465 4.350 0.000 0.000 0.312 175 T C 0.662 175.518 174.700 0.260 0.000 1.071 175 T CA -0.555 61.664 62.100 0.198 0.000 1.128 175 T CB 0.916 69.864 68.868 0.134 0.000 0.984 175 T HN 0.498 nan 8.240 nan 0.000 0.549 176 A N 2.911 125.874 122.820 0.239 0.000 2.386 176 A HA 0.511 4.831 4.320 0.000 0.000 0.248 176 A C 1.097 178.727 177.584 0.077 0.000 1.082 176 A CA -0.664 51.542 52.037 0.282 0.000 0.789 176 A CB -0.146 18.992 19.000 0.229 0.000 1.025 176 A HN 0.952 nan 8.150 nan 0.000 0.490 177 T N -0.396 114.219 114.554 0.102 0.000 2.813 177 T HA 0.352 4.703 4.350 0.000 0.000 0.297 177 T C -1.921 172.761 174.700 -0.031 0.000 1.036 177 T CA -1.015 61.103 62.100 0.029 0.000 1.044 177 T CB 0.381 69.276 68.868 0.044 0.000 0.993 177 T HN 0.348 nan 8.240 nan 0.000 0.535 178 P HA -0.080 nan 4.420 nan 0.000 0.218 178 P C 1.495 178.772 177.300 -0.037 0.000 1.148 178 P CA 1.023 64.085 63.100 -0.062 0.000 0.822 178 P CB 0.014 31.693 31.700 -0.035 0.000 0.784 179 Q N -0.645 119.154 119.800 -0.002 0.000 2.123 179 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 179 Q C 2.319 178.342 176.000 0.038 0.000 0.966 179 Q CA 1.431 57.245 55.803 0.018 0.000 0.845 179 Q CB -0.836 27.917 28.738 0.025 0.000 0.907 179 Q HN 0.373 nan 8.270 nan 0.000 0.439 180 Q N -0.330 119.506 119.800 0.061 0.000 2.079 180 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 180 Q C 2.045 178.129 176.000 0.140 0.000 0.974 180 Q CA 1.323 57.201 55.803 0.126 0.000 0.840 180 Q CB -0.217 28.649 28.738 0.213 0.000 0.898 180 Q HN 0.441 nan 8.270 nan 0.000 0.430 181 A N 0.727 123.581 122.820 0.057 0.000 1.858 181 A HA -0.285 4.035 4.320 0.000 0.000 0.216 181 A C 2.028 179.620 177.584 0.014 0.000 1.190 181 A CA 1.765 53.824 52.037 0.038 0.000 0.617 181 A CB -0.721 18.093 19.000 -0.310 0.000 0.827 181 A HN 0.324 nan 8.150 nan 0.000 0.443 182 Q N 0.241 120.014 119.800 -0.045 0.000 2.112 182 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 182 Q C 1.941 177.983 176.000 0.070 0.000 0.987 182 Q CA 2.485 58.286 55.803 -0.003 0.000 0.858 182 Q CB -0.427 28.317 28.738 0.010 0.000 0.905 182 Q HN 0.763 nan 8.270 nan 0.000 0.420 183 E N -1.020 119.219 120.200 0.065 0.000 2.058 183 E HA -0.176 4.174 4.350 0.000 0.000 0.194 183 E C 1.811 178.442 176.600 0.052 0.000 0.997 183 E CA 1.706 58.143 56.400 0.062 0.000 0.801 183 E CB -0.010 29.721 29.700 0.052 0.000 0.746 183 E HN 0.333 nan 8.360 nan 0.000 0.450 184 V N 1.049 120.978 119.914 0.026 0.000 2.358 184 V HA -0.221 3.899 4.120 0.000 0.000 0.246 184 V C 2.222 178.311 176.094 -0.009 0.000 1.047 184 V CA 1.979 64.202 62.300 -0.128 0.000 1.035 184 V CB -0.733 30.760 31.823 -0.551 0.000 0.658 184 V HN 0.411 nan 8.190 nan 0.000 0.452 185 H N -0.308 118.728 119.070 -0.057 0.000 2.353 185 H HA -0.195 4.362 4.556 0.001 0.000 0.300 185 H C 2.444 177.800 175.328 0.047 0.000 1.090 185 H CA 1.770 57.829 56.048 0.019 0.000 1.327 185 H CB 0.250 30.055 29.762 0.072 0.000 1.383 185 H HN 0.504 nan 8.280 nan 0.000 0.508 186 E N 1.187 121.496 120.200 0.180 0.000 2.077 186 E HA -0.146 4.204 4.350 0.000 0.000 0.193 186 E C 2.067 178.746 176.600 0.131 0.000 0.989 186 E CA 0.949 57.427 56.400 0.131 0.000 0.800 186 E CB 0.217 29.980 29.700 0.105 0.000 0.746 186 E HN 0.362 nan 8.360 nan 0.000 0.452 187 K N 0.015 120.505 120.400 0.150 0.000 2.057 187 K HA -0.095 4.225 4.320 0.000 0.000 0.206 187 K C 2.207 179.003 176.600 0.327 0.000 1.050 187 K CA 0.879 57.316 56.287 0.249 0.000 0.935 187 K CB -0.033 32.608 32.500 0.236 0.000 0.715 187 K HN 0.166 nan 8.250 nan 0.000 0.439 188 L N 0.370 121.730 121.223 0.229 0.000 2.056 188 L HA -0.143 4.197 4.340 0.000 0.000 0.207 188 L C 2.658 179.615 176.870 0.146 0.000 1.078 188 L CA 1.083 56.037 54.840 0.189 0.000 0.749 188 L CB -0.295 41.778 42.059 0.023 0.000 0.901 188 L HN 0.150 nan 8.230 nan 0.000 0.433 189 R N 0.084 120.646 120.500 0.102 0.000 2.120 189 R HA -0.128 4.212 4.340 0.000 0.000 0.234 189 R C 2.242 178.578 176.300 0.061 0.000 1.123 189 R CA 1.290 57.429 56.100 0.065 0.000 0.975 189 R CB -0.365 29.970 30.300 0.059 0.000 0.866 189 R HN 0.400 nan 8.270 nan 0.000 0.446 190 G N -0.328 108.528 108.800 0.093 0.000 2.402 190 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 190 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 190 G C 1.143 176.069 174.900 0.043 0.000 1.162 190 G CA 0.534 45.671 45.100 0.062 0.000 0.777 190 G HN 0.535 nan 8.290 nan 0.000 0.539 191 W N 1.122 122.333 121.300 -0.149 0.000 2.335 191 W HA -0.029 4.630 4.660 -0.001 0.000 0.311 191 W C 2.387 178.869 176.519 -0.062 0.000 1.213 191 W CA 1.254 58.451 57.345 -0.248 0.000 1.274 191 W CB -0.250 28.807 29.460 -0.672 0.000 1.148 191 W HN 0.100 nan 8.180 nan 0.000 0.498 192 L N 0.742 122.105 121.223 0.233 0.000 2.042 192 L HA -0.290 4.050 4.340 0.000 0.000 0.210 192 L C 2.675 179.443 176.870 -0.171 0.000 1.076 192 L CA 1.938 56.790 54.840 0.019 0.000 0.749 192 L CB -0.975 41.043 42.059 -0.069 0.000 0.893 192 L HN 0.030 nan 8.230 nan 0.000 0.432 193 K N -0.245 120.077 120.400 -0.131 0.000 2.057 193 K HA -0.185 4.135 4.320 0.000 0.000 0.206 193 K C 2.074 178.541 176.600 -0.222 0.000 1.050 193 K CA 1.951 58.144 56.287 -0.156 0.000 0.935 193 K CB 0.010 32.447 32.500 -0.104 0.000 0.715 193 K HN 0.433 nan 8.250 nan 0.000 0.439 194 T N -2.863 111.518 114.554 -0.289 0.000 3.035 194 T HA -0.007 4.343 4.350 0.000 0.000 0.259 194 T C 1.318 175.607 174.700 -0.685 0.000 1.078 194 T CA 0.724 62.556 62.100 -0.447 0.000 1.132 194 T CB -0.195 68.400 68.868 -0.456 0.000 0.900 194 T HN 0.316 nan 8.240 nan 0.000 0.480 195 H N -0.322 118.334 119.070 -0.689 0.000 2.582 195 H HA 0.465 5.020 4.556 -0.000 0.000 0.269 195 H C 1.719 176.774 175.328 -0.455 0.000 0.962 195 H CA 0.646 56.239 56.048 -0.759 0.000 1.230 195 H CB 0.530 29.331 29.762 -1.602 0.000 1.445 195 H HN 0.254 nan 8.280 nan 0.000 0.528 196 V N -1.161 118.583 119.914 -0.284 0.000 3.669 196 V HA 0.288 4.408 4.120 0.000 0.000 0.203 196 V C 0.340 176.319 176.094 -0.191 0.000 1.149 196 V CA 0.579 62.759 62.300 -0.201 0.000 1.346 196 V CB 0.562 32.201 31.823 -0.306 0.000 1.510 196 V HN 0.403 nan 8.190 nan 0.000 0.506 197 S N -1.235 114.334 115.700 -0.217 0.000 2.611 197 S HA 0.240 4.710 4.470 0.000 0.000 0.270 197 S C -0.159 174.349 174.600 -0.154 0.000 1.131 197 S CA 0.145 58.249 58.200 -0.160 0.000 0.826 197 S CB 1.334 64.462 63.200 -0.120 0.000 1.095 197 S HN 0.355 nan 8.310 nan 0.000 0.461 198 D N 1.298 121.630 120.400 -0.115 0.000 2.144 198 D HA 0.054 4.695 4.640 0.000 0.000 0.200 198 D C 2.101 178.352 176.300 -0.081 0.000 0.978 198 D CA 1.973 55.918 54.000 -0.092 0.000 0.833 198 D CB -0.291 40.466 40.800 -0.072 0.000 0.961 198 D HN 0.771 nan 8.370 nan 0.000 0.470 199 A N -0.227 122.548 122.820 -0.074 0.000 1.940 199 A HA -0.121 4.199 4.320 0.000 0.000 0.219 199 A C 2.428 179.969 177.584 -0.072 0.000 1.176 199 A CA 1.508 53.513 52.037 -0.054 0.000 0.631 199 A CB -0.728 18.250 19.000 -0.037 0.000 0.814 199 A HN 0.236 nan 8.150 nan 0.000 0.446 200 V N -0.536 119.296 119.914 -0.136 0.000 2.488 200 V HA -0.132 3.988 4.120 0.000 0.000 0.246 200 V C 3.003 178.970 176.094 -0.212 0.000 1.046 200 V CA 1.576 63.742 62.300 -0.222 0.000 1.053 200 V CB -0.925 30.610 31.823 -0.481 0.000 0.679 200 V HN 0.609 nan 8.190 nan 0.000 0.458 201 A N 0.751 123.462 122.820 -0.181 0.000 1.902 201 A HA -0.293 4.027 4.320 0.000 0.000 0.217 201 A C 2.223 179.771 177.584 -0.059 0.000 1.181 201 A CA 2.044 54.008 52.037 -0.122 0.000 0.623 201 A CB -0.499 18.445 19.000 -0.094 0.000 0.818 201 A HN 0.746 nan 8.150 nan 0.000 0.443 202 Q N -0.245 119.529 119.800 -0.043 0.000 2.311 202 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 202 Q C 1.651 177.656 176.000 0.009 0.000 0.954 202 Q CA 1.672 57.470 55.803 -0.009 0.000 0.885 202 Q CB -0.322 28.412 28.738 -0.006 0.000 0.963 202 Q HN 0.644 nan 8.270 nan 0.000 0.471 203 S N -0.632 115.070 115.700 0.003 0.000 2.511 203 S HA 0.112 4.583 4.470 0.000 0.000 0.214 203 S C 0.577 175.207 174.600 0.050 0.000 0.997 203 S CA -0.267 57.954 58.200 0.035 0.000 0.908 203 S CB 0.146 63.372 63.200 0.042 0.000 0.803 203 S HN 0.186 nan 8.310 nan 0.000 0.504 204 T N 3.763 118.335 114.554 0.029 0.000 2.814 204 T HA 0.415 4.765 4.350 0.000 0.000 0.297 204 T C -0.123 174.601 174.700 0.040 0.000 0.956 204 T CA -0.259 61.876 62.100 0.058 0.000 1.123 204 T CB 0.546 69.439 68.868 0.042 0.000 0.902 204 T HN 0.174 nan 8.240 nan 0.000 0.528 205 R N 2.533 123.046 120.500 0.021 0.000 2.390 205 R HA 0.457 4.797 4.340 0.000 0.000 0.291 205 R C -0.183 176.096 176.300 -0.036 0.000 1.070 205 R CA -0.174 55.918 56.100 -0.012 0.000 1.014 205 R CB 0.224 30.474 30.300 -0.083 0.000 1.007 205 R HN 0.596 nan 8.270 nan 0.000 0.466 206 I N 5.469 126.043 120.570 0.008 0.000 2.420 206 I HA 0.331 4.501 4.170 0.000 0.000 0.282 206 I C 0.053 176.225 176.117 0.092 0.000 1.019 206 I CA -0.693 60.589 61.300 -0.031 0.000 1.130 206 I CB 0.803 38.735 38.000 -0.113 0.000 1.262 206 I HN 0.525 nan 8.210 nan 0.000 0.454 207 I N 2.862 123.462 120.570 0.049 0.000 2.676 207 I HA 0.519 4.689 4.170 0.000 0.000 0.309 207 I C -1.158 175.157 176.117 0.331 0.000 0.990 207 I CA -0.741 60.644 61.300 0.141 0.000 1.168 207 I CB 1.695 39.693 38.000 -0.003 0.000 1.343 207 I HN 0.447 nan 8.210 nan 0.000 0.482 208 Y N 2.797 123.266 120.300 0.282 0.000 2.387 208 Y HA 0.778 5.328 4.550 0.000 0.000 0.336 208 Y C -0.099 175.951 175.900 0.251 0.000 1.067 208 Y CA -0.383 57.918 58.100 0.336 0.000 1.114 208 Y CB 1.759 40.416 38.460 0.329 0.000 1.208 208 Y HN 0.860 nan 8.280 nan 0.000 0.458 209 G N 1.323 109.494 108.800 -1.048 0.000 2.667 209 G HA2 0.547 4.508 3.960 0.000 0.000 0.298 209 G HA3 0.547 4.508 3.960 0.000 0.000 0.298 209 G C -0.839 173.428 174.900 -1.056 0.000 1.377 209 G CA -0.632 44.002 45.100 -0.777 0.000 0.964 209 G HN 1.410 nan 8.290 nan 0.000 0.493 210 G N -0.261 108.212 108.800 -0.545 0.000 2.781 210 G HA2 0.410 4.370 3.960 0.000 0.000 0.468 210 G HA3 0.410 4.370 3.960 0.000 0.000 0.468 210 G C 0.274 175.128 174.900 -0.077 0.000 1.186 210 G CA 0.210 45.110 45.100 -0.333 0.000 1.220 210 G HN 1.894 nan 8.290 nan 0.000 0.564 211 S N -1.807 113.871 115.700 -0.038 0.000 3.706 211 S HA -0.204 4.267 4.470 0.000 0.000 0.363 211 S C 0.806 175.432 174.600 0.043 0.000 0.999 211 S CA 0.704 58.915 58.200 0.019 0.000 1.143 211 S CB -1.269 61.955 63.200 0.041 0.000 0.902 211 S HN 1.743 nan 8.310 nan 0.000 0.476 212 V N 2.189 122.111 119.914 0.015 0.000 2.530 212 V HA 0.604 4.725 4.120 0.000 0.000 0.282 212 V C 0.965 177.016 176.094 -0.071 0.000 1.048 212 V CA 0.513 62.777 62.300 -0.060 0.000 0.997 212 V CB 1.393 33.104 31.823 -0.187 0.000 0.987 212 V HN 0.727 nan 8.190 nan 0.000 0.477 213 T N 1.134 115.633 114.554 -0.092 0.000 2.887 213 T HA 0.545 4.895 4.350 0.000 0.000 0.292 213 T C 1.154 175.811 174.700 -0.071 0.000 1.087 213 T CA -0.002 62.068 62.100 -0.049 0.000 1.009 213 T CB 1.739 70.597 68.868 -0.017 0.000 1.203 213 T HN 0.642 nan 8.240 nan 0.000 0.518 214 G N -0.314 108.469 108.800 -0.028 0.000 2.448 214 G HA2 0.115 4.075 3.960 0.000 0.000 0.219 214 G HA3 0.115 4.075 3.960 0.000 0.000 0.219 214 G C 1.324 176.209 174.900 -0.025 0.000 1.127 214 G CA 0.662 45.748 45.100 -0.024 0.000 0.766 214 G HN 1.091 nan 8.290 nan 0.000 0.552 215 G N 0.796 109.584 108.800 -0.021 0.000 2.453 215 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 215 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 215 G C 1.380 176.270 174.900 -0.017 0.000 1.147 215 G CA 0.860 45.952 45.100 -0.012 0.000 0.802 215 G HN 0.677 nan 8.290 nan 0.000 0.535 216 N N -0.231 118.449 118.700 -0.033 0.000 2.205 216 N HA -0.015 4.726 4.740 0.000 0.000 0.201 216 N C 2.120 177.601 175.510 -0.048 0.000 1.128 216 N CA 0.533 53.566 53.050 -0.028 0.000 0.867 216 N CB -0.278 38.200 38.487 -0.014 0.000 0.996 216 N HN 0.366 nan 8.380 nan 0.000 0.503 217 C N 1.028 120.269 119.300 -0.098 0.000 2.446 217 C HA 0.101 4.561 4.460 0.000 0.000 0.277 217 C C 2.411 177.458 174.990 0.095 0.000 1.275 217 C CA 0.392 59.332 59.018 -0.129 0.000 1.727 217 C CB -0.918 26.661 27.740 -0.269 0.000 2.010 217 C HN 0.285 nan 8.230 nan 0.000 0.486 218 K N 1.033 121.467 120.400 0.058 0.000 2.063 218 K HA -0.167 4.153 4.320 0.000 0.000 0.208 218 K C 2.241 178.880 176.600 0.065 0.000 1.048 218 K CA 1.931 58.257 56.287 0.065 0.000 0.928 218 K CB -0.334 32.180 32.500 0.023 0.000 0.713 218 K HN 0.649 nan 8.250 nan 0.000 0.442 219 E N 0.865 121.093 120.200 0.047 0.000 2.051 219 E HA -0.147 4.203 4.350 0.000 0.000 0.192 219 E C 2.134 178.760 176.600 0.044 0.000 0.991 219 E CA 0.838 57.255 56.400 0.027 0.000 0.799 219 E CB -0.019 29.688 29.700 0.012 0.000 0.748 219 E HN 0.219 nan 8.360 nan 0.000 0.449 220 L N 0.265 121.549 121.223 0.102 0.000 2.046 220 L HA -0.158 4.182 4.340 0.000 0.000 0.208 220 L C 2.445 179.431 176.870 0.192 0.000 1.077 220 L CA 1.030 55.958 54.840 0.146 0.000 0.747 220 L CB -0.286 41.944 42.059 0.284 0.000 0.896 220 L HN 0.124 nan 8.230 nan 0.000 0.432 221 A N -0.530 122.477 122.820 0.312 0.000 2.121 221 A HA -0.129 4.191 4.320 0.000 0.000 0.218 221 A C 2.334 179.919 177.584 0.001 0.000 1.154 221 A CA 1.443 53.587 52.037 0.178 0.000 0.679 221 A CB -0.454 18.697 19.000 0.252 0.000 0.795 221 A HN 0.514 nan 8.150 nan 0.000 0.458 222 S N -0.764 114.925 115.700 -0.019 0.000 2.562 222 S HA 0.060 4.530 4.470 0.000 0.000 0.221 222 S C 0.662 175.165 174.600 -0.162 0.000 0.975 222 S CA -0.251 57.891 58.200 -0.097 0.000 0.918 222 S CB -0.125 63.024 63.200 -0.085 0.000 0.772 222 S HN 0.481 nan 8.310 nan 0.000 0.531 223 Q N 1.448 121.183 119.800 -0.107 0.000 2.337 223 Q HA 0.172 4.512 4.340 0.000 0.000 0.270 223 Q C 0.588 176.528 176.000 -0.100 0.000 1.002 223 Q CA 0.440 56.173 55.803 -0.116 0.000 0.888 223 Q CB 0.280 28.971 28.738 -0.078 0.000 1.222 223 Q HN 0.594 nan 8.270 nan 0.000 0.400 224 H N 0.841 119.916 119.070 0.008 0.000 2.421 224 H HA -0.081 4.475 4.556 0.000 0.000 0.298 224 H C 0.404 175.756 175.328 0.040 0.000 1.087 224 H CA 1.343 57.405 56.048 0.022 0.000 1.330 224 H CB 0.617 30.393 29.762 0.024 0.000 1.388 224 H HN 0.548 nan 8.280 nan 0.000 0.526 225 D N 0.206 120.702 120.400 0.160 0.000 2.363 225 D HA 0.069 4.709 4.640 0.000 0.000 0.214 225 D C -0.416 175.990 176.300 0.176 0.000 1.093 225 D CA 0.173 54.273 54.000 0.166 0.000 0.837 225 D CB 0.922 41.834 40.800 0.187 0.000 0.948 225 D HN 0.059 nan 8.370 nan 0.000 0.507 226 V N 2.227 122.169 119.914 0.047 0.000 2.385 226 V HA 0.069 4.190 4.120 0.000 0.000 0.269 226 V C 0.717 176.857 176.094 0.076 0.000 1.043 226 V CA -0.134 62.153 62.300 -0.021 0.000 0.906 226 V CB 1.707 33.413 31.823 -0.194 0.000 0.995 226 V HN -0.011 nan 8.190 nan 0.000 0.467 227 D N 3.885 124.339 120.400 0.089 0.000 2.368 227 D HA 0.390 5.030 4.640 0.000 0.000 0.218 227 D C 0.799 176.936 176.300 -0.272 0.000 1.112 227 D CA 0.822 54.863 54.000 0.068 0.000 0.834 227 D CB 1.446 42.290 40.800 0.072 0.000 0.953 227 D HN 0.778 nan 8.370 nan 0.000 0.505 228 G N 0.105 108.559 108.800 -0.577 0.000 2.350 228 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 228 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 228 G C -1.793 172.571 174.900 -0.893 0.000 1.314 228 G CA -1.044 43.290 45.100 -1.276 0.000 0.915 228 G HN 0.030 nan 8.290 nan 0.000 0.499 229 F N -1.247 118.638 119.950 -0.107 0.000 2.643 229 F HA 0.770 5.297 4.527 0.000 0.000 0.314 229 F C -0.510 175.317 175.800 0.045 0.000 1.096 229 F CA -0.980 57.046 58.000 0.043 0.000 0.953 229 F CB 2.170 41.226 39.000 0.094 0.000 1.345 229 F HN 0.471 nan 8.300 nan 0.000 0.468 230 L N 2.791 124.151 121.223 0.229 0.000 2.318 230 L HA 0.689 5.029 4.340 0.000 0.000 0.277 230 L C -1.140 175.792 176.870 0.103 0.000 1.008 230 L CA -0.649 54.265 54.840 0.124 0.000 0.846 230 L CB 0.967 43.054 42.059 0.048 0.000 1.220 230 L HN 0.388 nan 8.230 nan 0.000 0.423 231 V N 5.496 125.497 119.914 0.145 0.000 2.394 231 V HA 0.654 4.775 4.120 0.000 0.000 0.282 231 V C 0.935 177.049 176.094 0.034 0.000 1.031 231 V CA 0.070 62.433 62.300 0.106 0.000 0.881 231 V CB 0.746 32.712 31.823 0.240 0.000 0.982 231 V HN 0.835 nan 8.190 nan 0.000 0.451 232 G N 3.264 112.077 108.800 0.021 0.000 2.908 232 G HA2 0.274 4.234 3.960 0.000 0.000 0.188 232 G HA3 0.274 4.234 3.960 0.000 0.000 0.188 232 G C 1.418 176.322 174.900 0.007 0.000 1.903 232 G CA 0.528 45.638 45.100 0.017 0.000 0.883 232 G HN 0.901 nan 8.290 nan 0.000 0.515 233 G N 0.904 109.707 108.800 0.006 0.000 2.556 233 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 233 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 233 G C 1.939 176.832 174.900 -0.010 0.000 1.156 233 G CA 2.001 47.099 45.100 -0.004 0.000 0.766 233 G HN 0.904 nan 8.290 nan 0.000 0.583 234 A N 0.782 123.608 122.820 0.010 0.000 2.168 234 A HA 0.164 4.484 4.320 0.000 0.000 0.215 234 A C 2.554 180.157 177.584 0.031 0.000 1.152 234 A CA 1.917 53.976 52.037 0.037 0.000 0.716 234 A CB -0.428 18.613 19.000 0.068 0.000 0.794 234 A HN 0.756 nan 8.150 nan 0.000 0.465 235 S N -0.484 115.166 115.700 -0.083 0.000 2.522 235 S HA 0.077 4.547 4.470 0.000 0.000 0.227 235 S C 1.329 175.735 174.600 -0.323 0.000 0.986 235 S CA 0.724 58.662 58.200 -0.436 0.000 0.929 235 S CB -0.440 62.435 63.200 -0.542 0.000 0.769 235 S HN 0.464 nan 8.310 nan 0.000 0.529 236 L N -0.094 121.010 121.223 -0.198 0.000 2.592 236 L HA 0.350 4.690 4.340 0.000 0.000 0.227 236 L C 0.316 177.096 176.870 -0.150 0.000 1.127 236 L CA 0.133 54.819 54.840 -0.256 0.000 0.884 236 L CB -0.068 41.862 42.059 -0.215 0.000 1.065 236 L HN 0.138 nan 8.230 nan 0.000 0.457 237 K N -0.528 119.837 120.400 -0.058 0.000 2.340 237 K HA 0.351 4.671 4.320 0.000 0.000 0.244 237 K C -1.723 174.919 176.600 0.070 0.000 0.973 237 K CA -1.766 54.520 56.287 -0.002 0.000 0.828 237 K CB 1.283 33.790 32.500 0.012 0.000 1.226 237 K HN -0.397 nan 8.250 nan 0.000 0.437 238 P HA -0.253 nan 4.420 nan 0.000 0.219 238 P C 0.599 177.957 177.300 0.097 0.000 1.146 238 P CA 1.333 64.479 63.100 0.075 0.000 0.808 238 P CB 0.123 31.848 31.700 0.042 0.000 0.779 239 E N -1.099 119.156 120.200 0.091 0.000 2.409 239 E HA -0.188 4.162 4.350 0.000 0.000 0.198 239 E C 1.715 178.390 176.600 0.124 0.000 1.024 239 E CA 0.212 56.661 56.400 0.081 0.000 0.861 239 E CB -1.050 28.684 29.700 0.056 0.000 0.788 239 E HN 0.104 nan 8.360 nan 0.000 0.521 240 F N 2.044 122.003 119.950 0.015 0.000 2.202 240 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 240 F C 1.879 177.701 175.800 0.037 0.000 1.082 240 F CA 1.155 59.173 58.000 0.031 0.000 1.313 240 F CB -0.186 38.847 39.000 0.054 0.000 1.024 240 F HN -0.103 nan 8.300 nan 0.000 0.495 241 V N 0.263 120.169 119.914 -0.013 0.000 2.407 241 V HA -0.292 3.828 4.120 0.000 0.000 0.248 241 V C 2.135 178.174 176.094 -0.091 0.000 1.055 241 V CA 2.141 64.385 62.300 -0.093 0.000 1.049 241 V CB -0.742 31.080 31.823 -0.002 0.000 0.662 241 V HN 0.256 nan 8.190 nan 0.000 0.455 242 D N 0.124 120.502 120.400 -0.037 0.000 2.144 242 D HA -0.096 4.544 4.640 0.000 0.000 0.200 242 D C 2.089 178.366 176.300 -0.037 0.000 0.978 242 D CA 1.275 55.260 54.000 -0.024 0.000 0.833 242 D CB -0.109 40.690 40.800 -0.001 0.000 0.961 242 D HN 0.417 nan 8.370 nan 0.000 0.470 243 I N 0.752 121.285 120.570 -0.062 0.000 2.252 243 I HA -0.216 3.955 4.170 0.000 0.000 0.245 243 I C 2.417 178.548 176.117 0.024 0.000 1.102 243 I CA 0.653 61.933 61.300 -0.033 0.000 1.385 243 I CB -0.166 37.805 38.000 -0.049 0.000 1.064 243 I HN -0.078 nan 8.210 nan 0.000 0.414 244 I N 1.051 121.513 120.570 -0.179 0.000 2.264 244 I HA -0.300 3.871 4.170 0.000 0.000 0.248 244 I C 1.286 177.389 176.117 -0.024 0.000 1.111 244 I CA 1.354 62.572 61.300 -0.138 0.000 1.382 244 I CB -0.375 37.444 38.000 -0.303 0.000 1.060 244 I HN 0.312 nan 8.210 nan 0.000 0.418 245 N N 0.923 119.573 118.700 -0.084 0.000 2.322 245 N HA 0.172 4.913 4.740 0.000 0.000 0.216 245 N C 1.477 176.879 175.510 -0.180 0.000 1.144 245 N CA 0.479 53.415 53.050 -0.190 0.000 0.830 245 N CB 0.450 38.893 38.487 -0.073 0.000 1.034 245 N HN 0.245 nan 8.380 nan 0.000 0.484 246 A N 1.053 123.847 122.820 -0.043 0.000 2.032 246 A HA -0.153 4.167 4.320 0.000 0.000 0.221 246 A C 1.824 179.311 177.584 -0.161 0.000 1.165 246 A CA 1.286 53.325 52.037 0.005 0.000 0.645 246 A CB -0.035 19.150 19.000 0.308 0.000 0.807 246 A HN 0.080 nan 8.150 nan 0.000 0.453 247 K N -0.004 120.155 120.400 -0.401 0.000 2.476 247 K HA 0.119 4.439 4.320 0.000 0.000 0.196 247 K C -0.332 176.274 176.600 0.009 0.000 1.025 247 K CA 0.112 56.206 56.287 -0.322 0.000 1.138 247 K CB -0.091 32.122 32.500 -0.477 0.000 0.860 247 K HN 0.570 nan 8.250 nan 0.000 0.515 248 H N 0.000 119.018 119.070 -0.086 0.000 2.539 248 H HA 0.000 4.556 4.556 0.000 0.000 0.296 248 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 248 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496