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 2ddz_1_F DATA FIRST_RESID 3 DATA SEQUENCE SMELLIIKER RIDYDGSAIR SHWAYRNFGI LGDSLVVFRG KCNVKVEEMV DATA SEQUENCE DIEDLRLRKE IKGDDMVHYI LELFWHPDIL LASSLQKLLI ARLVELLWNY DATA SEQUENCE GIEASRRGDD IYVNGRKLSI SIATVSPVSI KIHIGLNVKT VGVPPGVDAI DATA SEQUENCE GLEELGIDPT EFMERSAKAL VEEIEKVRKD SLKVRWVT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.663 174.600 0.105 0.000 1.055 3 S CA 0.000 58.245 58.200 0.075 0.000 1.107 3 S CB 0.000 63.234 63.200 0.057 0.000 0.593 4 M N 1.877 121.533 119.600 0.094 0.000 2.365 4 M HA 0.475 4.952 4.480 -0.005 0.000 0.287 4 M C -2.031 174.319 176.300 0.083 0.000 1.154 4 M CA -0.405 54.959 55.300 0.106 0.000 0.941 4 M CB 1.929 34.600 32.600 0.118 0.000 1.704 4 M HN 0.545 nan 8.290 nan 0.000 0.479 5 E N 3.469 123.723 120.200 0.089 0.000 2.259 5 E HA 0.345 4.692 4.350 -0.005 0.000 0.281 5 E C -1.348 175.295 176.600 0.072 0.000 1.037 5 E CA -0.273 56.173 56.400 0.076 0.000 0.854 5 E CB 1.519 31.272 29.700 0.089 0.000 1.051 5 E HN 0.580 nan 8.360 nan 0.000 0.409 6 L N 4.920 126.173 121.223 0.050 0.000 2.333 6 L HA 0.424 4.761 4.340 -0.005 0.000 0.280 6 L C -1.592 175.286 176.870 0.012 0.000 1.004 6 L CA -0.837 54.027 54.840 0.040 0.000 0.820 6 L CB 1.394 43.474 42.059 0.034 0.000 1.247 6 L HN 0.327 nan 8.230 nan 0.000 0.416 7 L N 6.780 127.999 121.223 -0.007 0.000 2.415 7 L HA 0.583 4.920 4.340 -0.005 0.000 0.268 7 L C -1.438 175.387 176.870 -0.075 0.000 0.984 7 L CA -0.264 54.532 54.840 -0.073 0.000 0.853 7 L CB 1.255 43.210 42.059 -0.172 0.000 1.215 7 L HN 0.442 nan 8.230 nan 0.000 0.419 8 I N 6.238 126.775 120.570 -0.055 0.000 2.304 8 I HA 0.246 4.413 4.170 -0.005 0.000 0.291 8 I C -0.036 176.053 176.117 -0.046 0.000 1.018 8 I CA -0.480 60.798 61.300 -0.038 0.000 1.260 8 I CB 1.178 39.163 38.000 -0.025 0.000 1.390 8 I HN 0.459 nan 8.210 nan 0.000 0.475 9 I N 7.799 128.355 120.570 -0.023 0.000 2.329 9 I HA 0.130 4.297 4.170 -0.005 0.000 0.295 9 I C 1.420 177.553 176.117 0.027 0.000 1.109 9 I CA 0.407 61.698 61.300 -0.014 0.000 1.297 9 I CB 0.016 38.026 38.000 0.015 0.000 1.433 9 I HN 0.470 nan 8.210 nan 0.000 0.509 10 K N 4.224 124.630 120.400 0.010 0.000 2.244 10 K HA -0.016 4.300 4.320 -0.005 0.000 0.200 10 K C 1.761 178.376 176.600 0.025 0.000 1.052 10 K CA 0.319 56.617 56.287 0.018 0.000 0.980 10 K CB 0.224 32.730 32.500 0.009 0.000 0.838 10 K HN 0.580 nan 8.250 nan 0.000 0.481 11 E N 2.645 122.858 120.200 0.021 0.000 2.005 11 E HA -0.201 4.146 4.350 -0.005 0.000 0.198 11 E C 0.994 177.615 176.600 0.035 0.000 1.010 11 E CA 1.288 57.703 56.400 0.025 0.000 0.825 11 E CB -0.378 29.334 29.700 0.020 0.000 0.769 11 E HN 0.311 nan 8.360 nan 0.000 0.456 12 R N 0.038 120.565 120.500 0.045 0.000 2.810 12 R HA 0.623 4.959 4.340 -0.005 0.000 0.245 12 R C 0.331 176.680 176.300 0.083 0.000 1.168 12 R CA -0.936 55.198 56.100 0.057 0.000 1.096 12 R CB 1.238 31.572 30.300 0.055 0.000 1.259 12 R HN -0.136 nan 8.270 nan 0.000 0.518 13 R N -0.060 120.497 120.500 0.095 0.000 2.828 13 R HA 0.573 4.910 4.340 -0.005 0.000 0.264 13 R C -0.594 175.802 176.300 0.160 0.000 1.022 13 R CA -0.870 55.316 56.100 0.142 0.000 1.021 13 R CB 1.541 31.917 30.300 0.126 0.000 1.163 13 R HN 0.513 nan 8.270 nan 0.000 0.494 14 I N 1.082 121.803 120.570 0.251 0.000 2.571 14 I HA 0.186 4.353 4.170 -0.005 0.000 0.289 14 I C -0.906 175.423 176.117 0.353 0.000 1.115 14 I CA -0.857 60.563 61.300 0.200 0.000 1.045 14 I CB 2.412 40.391 38.000 -0.035 0.000 1.238 14 I HN 0.336 nan 8.210 nan 0.000 0.424 15 D N 4.074 124.619 120.400 0.241 0.000 2.283 15 D HA 0.167 4.803 4.640 -0.005 0.000 0.248 15 D C -1.052 175.394 176.300 0.244 0.000 1.072 15 D CA 0.137 54.293 54.000 0.261 0.000 0.929 15 D CB 1.825 42.714 40.800 0.148 0.000 1.182 15 D HN 0.315 nan 8.370 nan 0.000 0.433 16 Y N 1.891 122.194 120.300 0.006 0.000 2.356 16 Y HA 0.175 4.724 4.550 -0.002 0.000 0.334 16 Y C 0.203 176.018 175.900 -0.141 0.000 0.958 16 Y CA -0.982 57.013 58.100 -0.176 0.000 1.196 16 Y CB 0.837 38.915 38.460 -0.636 0.000 1.137 16 Y HN 0.202 nan 8.280 nan 0.000 0.485 17 D N 2.093 122.198 120.400 -0.492 0.000 2.369 17 D HA 0.249 4.886 4.640 -0.005 0.000 0.211 17 D C 1.568 177.434 176.300 -0.723 0.000 1.077 17 D CA 0.644 54.368 54.000 -0.460 0.000 0.842 17 D CB 0.485 41.144 40.800 -0.234 0.000 0.947 17 D HN 0.821 nan 8.370 nan 0.000 0.509 18 G N 0.258 108.263 108.800 -1.325 0.000 2.253 18 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.209 18 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.209 18 G C 1.223 175.826 174.900 -0.495 0.000 0.997 18 G CA 0.476 44.919 45.100 -1.096 0.000 0.640 18 G HN 0.602 nan 8.290 nan 0.000 0.496 19 S N 0.615 116.091 115.700 -0.373 0.000 2.515 19 S HA 0.465 4.932 4.470 -0.005 0.000 0.231 19 S C 2.347 176.800 174.600 -0.245 0.000 0.987 19 S CA 1.256 59.339 58.200 -0.196 0.000 0.936 19 S CB 0.047 63.184 63.200 -0.104 0.000 0.766 19 S HN 1.654 nan 8.310 nan 0.000 0.528 20 A N 1.573 124.141 122.820 -0.420 0.000 2.168 20 A HA 0.234 4.551 4.320 -0.005 0.000 0.215 20 A C 1.949 179.188 177.584 -0.574 0.000 1.152 20 A CA 0.618 51.972 52.037 -1.138 0.000 0.716 20 A CB -0.601 17.654 19.000 -1.241 0.000 0.794 20 A HN 0.559 nan 8.150 nan 0.000 0.465 21 I N -0.285 120.180 120.570 -0.175 0.000 3.001 21 I HA -0.012 4.155 4.170 -0.005 0.000 0.268 21 I C 0.799 176.904 176.117 -0.020 0.000 1.267 21 I CA 0.472 61.739 61.300 -0.054 0.000 1.472 21 I CB -0.706 37.291 38.000 -0.005 0.000 1.089 21 I HN 0.291 nan 8.210 nan 0.000 0.468 22 R N 1.053 121.552 120.500 -0.002 0.000 2.784 22 R HA 0.030 4.366 4.340 -0.005 0.000 0.266 22 R C 0.870 177.260 176.300 0.150 0.000 1.044 22 R CA 0.125 56.273 56.100 0.080 0.000 1.151 22 R CB 0.376 30.744 30.300 0.114 0.000 1.037 22 R HN 0.289 nan 8.270 nan 0.000 0.478 23 S N 0.346 116.129 115.700 0.138 0.000 2.564 23 S HA 0.038 4.505 4.470 -0.005 0.000 0.278 23 S C 0.044 174.839 174.600 0.325 0.000 1.333 23 S CA -0.384 57.901 58.200 0.142 0.000 1.048 23 S CB 0.489 63.770 63.200 0.135 0.000 0.900 23 S HN 0.901 nan 8.310 nan 0.000 0.505 24 H N -1.406 117.841 119.070 0.296 0.000 3.047 24 H HA -0.179 4.373 4.556 -0.006 0.000 0.263 24 H C 0.291 175.812 175.328 0.321 0.000 1.168 24 H CA 1.248 57.525 56.048 0.382 0.000 1.152 24 H CB -1.915 28.049 29.762 0.337 0.000 1.278 24 H HN 0.836 nan 8.280 nan 0.000 0.339 25 W N 1.247 122.678 121.300 0.218 0.000 2.317 25 W HA -0.206 4.451 4.660 -0.006 0.000 0.318 25 W C 2.442 179.044 176.519 0.138 0.000 1.227 25 W CA 2.856 60.282 57.345 0.135 0.000 1.269 25 W CB -0.699 28.833 29.460 0.121 0.000 1.155 25 W HN 0.298 nan 8.180 nan 0.000 0.484 26 A N -1.114 121.860 122.820 0.257 0.000 1.933 26 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 26 A C 1.869 179.534 177.584 0.135 0.000 1.175 26 A CA 1.756 53.888 52.037 0.157 0.000 0.628 26 A CB -1.439 17.795 19.000 0.391 0.000 0.814 26 A HN 0.573 nan 8.150 nan 0.000 0.444 27 Y N 0.252 120.608 120.300 0.093 0.000 2.286 27 Y HA -0.018 4.528 4.550 -0.005 0.000 0.293 27 Y C 2.394 178.269 175.900 -0.042 0.000 1.124 27 Y CA 1.421 59.565 58.100 0.074 0.000 1.178 27 Y CB -0.266 38.307 38.460 0.188 0.000 1.010 27 Y HN 0.255 nan 8.280 nan 0.000 0.536 28 R N -0.154 120.229 120.500 -0.194 0.000 2.073 28 R HA -0.098 4.239 4.340 -0.005 0.000 0.229 28 R C 1.854 177.874 176.300 -0.466 0.000 1.120 28 R CA 1.779 57.676 56.100 -0.339 0.000 0.967 28 R CB -0.323 29.872 30.300 -0.176 0.000 0.862 28 R HN 0.444 nan 8.270 nan 0.000 0.436 29 N N -0.922 117.371 118.700 -0.678 0.000 2.333 29 N HA -0.018 4.719 4.740 -0.005 0.000 0.178 29 N C 0.457 175.319 175.510 -1.081 0.000 1.018 29 N CA 0.748 53.170 53.050 -1.047 0.000 0.882 29 N CB 0.264 37.715 38.487 -1.728 0.000 0.984 29 N HN 0.067 nan 8.380 nan 0.000 0.434 30 F N -1.342 118.417 119.950 -0.317 0.000 2.746 30 F HA 0.410 4.934 4.527 -0.005 0.000 0.320 30 F C 1.470 177.196 175.800 -0.124 0.000 1.097 30 F CA -0.198 57.681 58.000 -0.203 0.000 1.195 30 F CB 0.558 39.448 39.000 -0.183 0.000 1.056 30 F HN -0.069 nan 8.300 nan 0.000 0.562 31 G N 1.162 109.934 108.800 -0.047 0.000 2.148 31 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 31 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 31 G C 0.073 175.133 174.900 0.268 0.000 0.981 31 G CA -0.154 44.935 45.100 -0.019 0.000 0.670 31 G HN 0.137 nan 8.290 nan 0.000 0.528 32 I N 0.906 121.665 120.570 0.315 0.000 2.363 32 I HA 0.377 4.544 4.170 -0.005 0.000 0.292 32 I C 0.593 176.913 176.117 0.339 0.000 1.075 32 I CA -1.028 60.444 61.300 0.287 0.000 1.333 32 I CB 0.739 38.876 38.000 0.228 0.000 1.415 32 I HN 0.140 nan 8.210 nan 0.000 0.502 33 L N 6.877 128.195 121.223 0.158 0.000 2.312 33 L HA 0.745 5.082 4.340 -0.005 0.000 0.281 33 L C 0.600 177.392 176.870 -0.129 0.000 1.070 33 L CA 0.816 55.554 54.840 -0.170 0.000 0.805 33 L CB 1.076 42.979 42.059 -0.260 0.000 1.174 33 L HN 0.884 nan 8.230 nan 0.000 0.434 34 G N 3.571 112.199 108.800 -0.287 0.000 2.681 34 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 34 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 34 G C -0.947 174.084 174.900 0.218 0.000 1.353 34 G CA -0.389 44.603 45.100 -0.180 0.000 0.872 34 G HN 0.746 nan 8.290 nan 0.000 0.557 35 D N 0.957 121.542 120.400 0.309 0.000 2.533 35 D HA 0.444 5.081 4.640 -0.005 0.000 0.236 35 D C 0.901 177.315 176.300 0.191 0.000 1.137 35 D CA 1.558 55.728 54.000 0.283 0.000 0.867 35 D CB 0.890 41.843 40.800 0.255 0.000 1.170 35 D HN 1.275 nan 8.370 nan 0.000 0.474 36 S N 1.100 116.893 115.700 0.155 0.000 2.565 36 S HA 0.603 5.070 4.470 -0.005 0.000 0.269 36 S C -1.393 173.279 174.600 0.120 0.000 1.153 36 S CA -1.125 57.161 58.200 0.144 0.000 0.835 36 S CB 1.724 65.040 63.200 0.193 0.000 1.122 36 S HN 0.259 nan 8.310 nan 0.000 0.462 37 L N 1.669 122.963 121.223 0.118 0.000 2.376 37 L HA 0.835 5.172 4.340 -0.005 0.000 0.275 37 L C -1.685 175.272 176.870 0.144 0.000 0.987 37 L CA -0.488 54.425 54.840 0.123 0.000 0.828 37 L CB 1.755 43.869 42.059 0.092 0.000 1.249 37 L HN 0.693 nan 8.230 nan 0.000 0.409 38 V N 5.942 125.987 119.914 0.218 0.000 2.407 38 V HA 0.552 4.669 4.120 -0.005 0.000 0.291 38 V C -0.473 175.773 176.094 0.254 0.000 1.018 38 V CA -0.620 61.822 62.300 0.237 0.000 0.842 38 V CB 1.758 33.827 31.823 0.410 0.000 0.996 38 V HN 0.543 nan 8.190 nan 0.000 0.426 39 V N 6.638 126.611 119.914 0.099 0.000 2.417 39 V HA 0.706 4.823 4.120 -0.005 0.000 0.291 39 V C -0.381 175.731 176.094 0.030 0.000 1.024 39 V CA -0.467 61.757 62.300 -0.127 0.000 0.861 39 V CB 1.123 32.772 31.823 -0.291 0.000 0.985 39 V HN 0.805 nan 8.190 nan 0.000 0.436 40 F N 1.999 121.875 119.950 -0.124 0.000 2.715 40 F HA 0.833 5.357 4.527 -0.006 0.000 0.318 40 F C -0.689 175.087 175.800 -0.040 0.000 1.141 40 F CA -1.509 56.472 58.000 -0.031 0.000 0.950 40 F CB 1.837 40.896 39.000 0.098 0.000 1.374 40 F HN 0.398 nan 8.300 nan 0.000 0.477 41 R N 0.548 121.156 120.500 0.180 0.000 2.599 41 R HA 0.812 5.148 4.340 -0.005 0.000 0.295 41 R C -0.611 175.825 176.300 0.226 0.000 0.963 41 R CA -0.411 55.712 56.100 0.038 0.000 0.883 41 R CB 1.806 32.099 30.300 -0.011 0.000 1.171 41 R HN 1.306 nan 8.270 nan 0.000 0.450 42 G N 2.202 111.101 108.800 0.165 0.000 2.335 42 G HA2 0.134 4.091 3.960 -0.005 0.000 0.291 42 G HA3 0.134 4.091 3.960 -0.005 0.000 0.291 42 G C -1.607 173.451 174.900 0.263 0.000 1.261 42 G CA -0.882 44.380 45.100 0.270 0.000 0.871 42 G HN 0.440 nan 8.290 nan 0.000 0.491 43 K N -1.135 119.433 120.400 0.281 0.000 2.118 43 K HA 0.543 4.860 4.320 -0.005 0.000 0.264 43 K C -0.906 175.895 176.600 0.336 0.000 1.000 43 K CA -0.374 56.052 56.287 0.232 0.000 0.929 43 K CB 1.902 34.486 32.500 0.140 0.000 1.021 43 K HN 0.454 nan 8.250 nan 0.000 0.463 44 C N 2.758 122.210 119.300 0.254 0.000 2.291 44 C HA 0.391 4.848 4.460 -0.005 0.000 0.322 44 C C -0.875 174.180 174.990 0.109 0.000 1.205 44 C CA -0.509 58.664 59.018 0.257 0.000 1.495 44 C CB -1.231 26.696 27.740 0.312 0.000 2.127 44 C HN 0.880 nan 8.230 nan 0.000 0.452 45 N N 4.466 123.185 118.700 0.031 0.000 2.675 45 N HA 0.343 5.080 4.740 -0.005 0.000 0.254 45 N C -1.163 174.278 175.510 -0.114 0.000 1.224 45 N CA -0.277 52.757 53.050 -0.025 0.000 0.777 45 N CB 1.189 39.667 38.487 -0.016 0.000 1.256 45 N HN 0.411 nan 8.380 nan 0.000 0.531 46 V N 3.568 123.405 119.914 -0.128 0.000 2.427 46 V HA 0.190 4.306 4.120 -0.005 0.000 0.268 46 V C 0.579 176.582 176.094 -0.151 0.000 1.046 46 V CA -0.451 61.722 62.300 -0.212 0.000 0.970 46 V CB 0.230 31.935 31.823 -0.195 0.000 1.001 46 V HN 0.436 nan 8.190 nan 0.000 0.476 47 K N 3.539 123.838 120.400 -0.168 0.000 2.451 47 K HA 0.129 4.446 4.320 -0.005 0.000 0.280 47 K C 1.067 177.607 176.600 -0.100 0.000 1.020 47 K CA -0.373 55.844 56.287 -0.116 0.000 1.008 47 K CB 1.026 33.458 32.500 -0.114 0.000 0.917 47 K HN 0.426 nan 8.250 nan 0.000 0.478 48 V N 2.888 122.760 119.914 -0.070 0.000 2.453 48 V HA -0.255 3.861 4.120 -0.005 0.000 0.252 48 V C 2.208 178.269 176.094 -0.056 0.000 1.068 48 V CA 2.061 64.328 62.300 -0.056 0.000 1.070 48 V CB -0.703 31.096 31.823 -0.040 0.000 0.664 48 V HN 0.882 nan 8.190 nan 0.000 0.461 49 E N 0.503 120.669 120.200 -0.057 0.000 2.516 49 E HA -0.160 4.187 4.350 -0.005 0.000 0.199 49 E C 0.929 177.492 176.600 -0.062 0.000 1.069 49 E CA 0.844 57.213 56.400 -0.051 0.000 0.876 49 E CB -0.050 29.624 29.700 -0.044 0.000 0.843 49 E HN 0.757 nan 8.360 nan 0.000 0.530 50 E N 0.328 120.477 120.200 -0.085 0.000 2.759 50 E HA 0.235 4.582 4.350 -0.005 0.000 0.220 50 E C -0.174 176.361 176.600 -0.109 0.000 0.974 50 E CA -0.264 56.074 56.400 -0.103 0.000 1.148 50 E CB 0.554 30.167 29.700 -0.144 0.000 1.059 50 E HN 0.193 nan 8.360 nan 0.000 0.493 51 M N 1.178 120.726 119.600 -0.086 0.000 2.217 51 M HA 0.083 4.560 4.480 -0.005 0.000 0.354 51 M C 1.081 177.352 176.300 -0.049 0.000 1.225 51 M CA -0.034 55.223 55.300 -0.070 0.000 1.137 51 M CB 1.492 34.059 32.600 -0.054 0.000 1.576 51 M HN -0.094 nan 8.290 nan 0.000 0.461 52 V N -0.179 119.712 119.914 -0.038 0.000 2.795 52 V HA -0.039 4.078 4.120 -0.005 0.000 0.243 52 V C 0.734 176.818 176.094 -0.017 0.000 1.069 52 V CA 0.788 63.073 62.300 -0.026 0.000 1.089 52 V CB -0.135 31.676 31.823 -0.019 0.000 0.756 52 V HN 0.804 nan 8.190 nan 0.000 0.471 53 D N 0.876 121.269 120.400 -0.013 0.000 2.346 53 D HA 0.087 4.724 4.640 -0.005 0.000 0.267 53 D C 1.124 177.419 176.300 -0.009 0.000 1.320 53 D CA 0.311 54.307 54.000 -0.007 0.000 0.951 53 D CB 0.652 41.452 40.800 -0.001 0.000 1.079 53 D HN 0.281 nan 8.370 nan 0.000 0.509 54 I N 2.731 123.296 120.570 -0.008 0.000 2.567 54 I HA -0.207 3.960 4.170 -0.005 0.000 0.257 54 I C 2.197 178.311 176.117 -0.005 0.000 1.184 54 I CA 0.706 62.001 61.300 -0.008 0.000 1.451 54 I CB -0.011 37.985 38.000 -0.007 0.000 1.089 54 I HN 0.499 nan 8.210 nan 0.000 0.441 55 E N 0.957 121.155 120.200 -0.002 0.000 2.152 55 E HA -0.226 4.121 4.350 -0.005 0.000 0.192 55 E C 1.478 178.077 176.600 -0.000 0.000 0.983 55 E CA 1.034 57.434 56.400 0.000 0.000 0.818 55 E CB 0.163 29.866 29.700 0.004 0.000 0.758 55 E HN 0.406 nan 8.360 nan 0.000 0.467 56 D N 0.562 120.960 120.400 -0.002 0.000 2.144 56 D HA -0.126 4.511 4.640 -0.005 0.000 0.200 56 D C 2.077 178.373 176.300 -0.007 0.000 0.978 56 D CA 0.725 54.723 54.000 -0.004 0.000 0.833 56 D CB -0.053 40.743 40.800 -0.006 0.000 0.961 56 D HN 0.282 nan 8.370 nan 0.000 0.470 57 L N 0.269 121.486 121.223 -0.010 0.000 2.056 57 L HA -0.085 4.252 4.340 -0.005 0.000 0.207 57 L C 2.565 179.430 176.870 -0.008 0.000 1.078 57 L CA 0.950 55.783 54.840 -0.012 0.000 0.749 57 L CB -0.232 41.818 42.059 -0.014 0.000 0.901 57 L HN -0.085 nan 8.230 nan 0.000 0.433 58 R N -0.021 120.476 120.500 -0.006 0.000 2.115 58 R HA -0.051 4.286 4.340 -0.005 0.000 0.230 58 R C 1.918 178.217 176.300 -0.002 0.000 1.111 58 R CA 0.962 57.060 56.100 -0.004 0.000 0.976 58 R CB -0.077 30.222 30.300 -0.002 0.000 0.870 58 R HN 0.344 nan 8.270 nan 0.000 0.445 59 L N 0.124 121.346 121.223 -0.002 0.000 2.592 59 L HA 0.179 4.516 4.340 -0.005 0.000 0.227 59 L C 0.114 176.984 176.870 -0.002 0.000 1.127 59 L CA -0.033 54.807 54.840 0.000 0.000 0.884 59 L CB 0.061 42.122 42.059 0.003 0.000 1.065 59 L HN 0.134 nan 8.230 nan 0.000 0.457 60 R N 0.683 121.181 120.500 -0.004 0.000 3.416 60 R HA -0.173 4.164 4.340 -0.005 0.000 0.263 60 R C -0.119 176.178 176.300 -0.006 0.000 1.053 60 R CA 0.590 56.686 56.100 -0.007 0.000 0.705 60 R CB -1.677 28.619 30.300 -0.006 0.000 1.124 60 R HN 0.374 nan 8.270 nan 0.000 0.444 61 K N 1.306 121.703 120.400 -0.005 0.000 2.258 61 K HA 0.140 4.457 4.320 -0.005 0.000 0.264 61 K C 0.277 176.873 176.600 -0.007 0.000 1.007 61 K CA -0.018 56.268 56.287 -0.003 0.000 0.941 61 K CB 0.553 33.053 32.500 0.001 0.000 0.966 61 K HN 0.160 nan 8.250 nan 0.000 0.480 62 E N 1.866 122.064 120.200 -0.004 0.000 2.191 62 E HA 0.266 4.613 4.350 -0.005 0.000 0.278 62 E C -0.554 176.046 176.600 -0.001 0.000 0.972 62 E CA -0.585 55.812 56.400 -0.006 0.000 0.804 62 E CB 1.220 30.918 29.700 -0.003 0.000 1.110 62 E HN 0.234 nan 8.360 nan 0.000 0.394 63 I N 3.551 124.118 120.570 -0.004 0.000 2.621 63 I HA 0.253 4.420 4.170 -0.005 0.000 0.276 63 I C -0.408 175.721 176.117 0.019 0.000 1.118 63 I CA -0.316 60.990 61.300 0.010 0.000 1.159 63 I CB -0.047 37.956 38.000 0.005 0.000 1.357 63 I HN 0.357 nan 8.210 nan 0.000 0.513 64 K N 2.685 123.100 120.400 0.025 0.000 2.318 64 K HA 0.884 5.201 4.320 -0.005 0.000 0.249 64 K C -0.046 176.579 176.600 0.042 0.000 0.942 64 K CA -0.846 55.460 56.287 0.032 0.000 0.808 64 K CB 3.290 35.800 32.500 0.017 0.000 1.189 64 K HN 0.600 nan 8.250 nan 0.000 0.428 65 G N 0.980 109.813 108.800 0.054 0.000 2.691 65 G HA2 0.101 4.058 3.960 -0.005 0.000 0.298 65 G HA3 0.101 4.058 3.960 -0.005 0.000 0.298 65 G C -0.751 174.182 174.900 0.055 0.000 1.471 65 G CA -0.512 44.615 45.100 0.046 0.000 0.912 65 G HN 0.515 nan 8.290 nan 0.000 0.553 66 D N -0.053 120.366 120.400 0.031 0.000 2.216 66 D HA 0.068 4.705 4.640 -0.005 0.000 0.208 66 D C -0.152 176.169 176.300 0.035 0.000 0.960 66 D CA 1.140 55.161 54.000 0.035 0.000 0.861 66 D CB 0.707 41.519 40.800 0.019 0.000 0.985 66 D HN 0.397 nan 8.370 nan 0.000 0.493 67 D N -0.108 120.294 120.400 0.004 0.000 2.686 67 D HA 0.372 5.009 4.640 -0.005 0.000 0.249 67 D C -1.268 174.981 176.300 -0.085 0.000 1.260 67 D CA -0.354 53.632 54.000 -0.023 0.000 0.910 67 D CB 1.258 42.040 40.800 -0.031 0.000 1.323 67 D HN -0.189 nan 8.370 nan 0.000 0.561 68 M N 3.385 122.889 119.600 -0.160 0.000 2.484 68 M HA 0.473 4.949 4.480 -0.005 0.000 0.289 68 M C -1.696 174.247 176.300 -0.595 0.000 1.206 68 M CA -0.874 54.217 55.300 -0.348 0.000 0.892 68 M CB 2.089 34.485 32.600 -0.341 0.000 1.712 68 M HN 0.073 nan 8.290 nan 0.000 0.462 69 V N 4.805 124.405 119.914 -0.523 0.000 2.385 69 V HA 0.347 4.464 4.120 -0.005 0.000 0.269 69 V C -0.418 175.226 176.094 -0.750 0.000 1.043 69 V CA -0.433 61.538 62.300 -0.548 0.000 0.906 69 V CB 0.740 32.369 31.823 -0.324 0.000 0.995 69 V HN 0.692 nan 8.190 nan 0.000 0.467 70 H N 4.719 123.336 119.070 -0.754 0.000 2.467 70 H HA 0.448 5.001 4.556 -0.005 0.000 0.326 70 H C -1.245 173.457 175.328 -1.044 0.000 1.094 70 H CA -0.353 55.110 56.048 -0.975 0.000 1.253 70 H CB 1.238 30.131 29.762 -1.450 0.000 1.439 70 H HN 0.537 nan 8.280 nan 0.000 0.479 71 Y N 2.544 122.506 120.300 -0.563 0.000 2.326 71 Y HA 0.244 4.791 4.550 -0.006 0.000 0.331 71 Y C 0.062 175.796 175.900 -0.277 0.000 0.962 71 Y CA -0.715 57.183 58.100 -0.337 0.000 1.167 71 Y CB 1.293 39.590 38.460 -0.272 0.000 1.148 71 Y HN 0.409 nan 8.280 nan 0.000 0.463 72 I N 5.669 126.286 120.570 0.079 0.000 2.371 72 I HA 0.206 4.372 4.170 -0.005 0.000 0.282 72 I C -0.877 175.332 176.117 0.153 0.000 1.031 72 I CA -0.721 60.650 61.300 0.119 0.000 1.180 72 I CB 1.131 39.249 38.000 0.196 0.000 1.336 72 I HN 0.436 nan 8.210 nan 0.000 0.467 73 L N 7.345 128.601 121.223 0.056 0.000 2.295 73 L HA 0.496 4.833 4.340 -0.005 0.000 0.285 73 L C -0.188 176.652 176.870 -0.050 0.000 1.035 73 L CA 0.044 54.890 54.840 0.009 0.000 0.806 73 L CB 1.303 43.326 42.059 -0.059 0.000 1.214 73 L HN 0.602 nan 8.230 nan 0.000 0.426 74 E N 5.131 125.296 120.200 -0.059 0.000 2.218 74 E HA 0.534 4.881 4.350 -0.005 0.000 0.263 74 E C -1.867 174.542 176.600 -0.318 0.000 0.879 74 E CA -0.550 55.730 56.400 -0.200 0.000 0.762 74 E CB 1.179 30.806 29.700 -0.122 0.000 1.166 74 E HN 0.690 nan 8.360 nan 0.000 0.415 75 L N 5.014 125.909 121.223 -0.546 0.000 2.349 75 L HA 0.438 4.775 4.340 -0.005 0.000 0.278 75 L C -0.821 175.702 176.870 -0.579 0.000 0.996 75 L CA -0.892 53.547 54.840 -0.669 0.000 0.825 75 L CB 1.169 42.420 42.059 -1.347 0.000 1.243 75 L HN 0.658 nan 8.230 nan 0.000 0.412 76 F N 2.231 122.139 119.950 -0.071 0.000 2.626 76 F HA 0.229 4.753 4.527 -0.005 0.000 0.353 76 F C -0.163 175.872 175.800 0.392 0.000 1.230 76 F CA -0.353 57.706 58.000 0.099 0.000 1.298 76 F CB -0.271 38.770 39.000 0.068 0.000 1.670 76 F HN 0.372 nan 8.300 nan 0.000 0.633 77 W N -0.578 120.772 121.300 0.082 0.000 3.075 77 W HA 0.308 4.965 4.660 -0.004 0.000 0.334 77 W C 0.423 177.012 176.519 0.116 0.000 1.288 77 W CA -1.760 55.641 57.345 0.094 0.000 1.095 77 W CB -0.347 29.150 29.460 0.061 0.000 1.564 77 W HN 0.059 nan 8.180 nan 0.000 0.629 78 H N 2.171 121.397 119.070 0.261 0.000 2.964 78 H HA 0.046 4.599 4.556 -0.005 0.000 0.328 78 H C -1.711 173.691 175.328 0.122 0.000 1.030 78 H CA -0.970 55.165 56.048 0.145 0.000 1.445 78 H CB 0.995 30.817 29.762 0.099 0.000 1.449 78 H HN -0.295 nan 8.280 nan 0.000 0.581 79 P HA -0.002 nan 4.420 nan 0.000 0.231 79 P C -0.852 176.257 177.300 -0.318 0.000 1.756 79 P CA 0.202 63.184 63.100 -0.197 0.000 0.990 79 P CB -0.304 31.324 31.700 -0.120 0.000 1.973 80 D N 1.394 121.631 120.400 -0.272 0.000 2.280 80 D HA 0.064 4.701 4.640 -0.005 0.000 0.243 80 D C 1.529 177.783 176.300 -0.077 0.000 1.129 80 D CA -0.456 53.433 54.000 -0.185 0.000 0.848 80 D CB 0.978 41.736 40.800 -0.071 0.000 1.107 80 D HN 0.134 nan 8.370 nan 0.000 0.471 81 I N 1.295 121.825 120.570 -0.066 0.000 2.423 81 I HA -0.204 3.963 4.170 -0.005 0.000 0.254 81 I C 1.746 177.852 176.117 -0.018 0.000 1.151 81 I CA 0.768 62.044 61.300 -0.040 0.000 1.421 81 I CB -0.156 37.825 38.000 -0.031 0.000 1.079 81 I HN 0.298 nan 8.210 nan 0.000 0.431 82 L N 0.143 121.364 121.223 -0.005 0.000 2.156 82 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 82 L C 2.530 179.416 176.870 0.026 0.000 1.095 82 L CA 0.685 55.533 54.840 0.013 0.000 0.770 82 L CB -0.343 41.730 42.059 0.023 0.000 0.914 82 L HN 0.339 nan 8.230 nan 0.000 0.439 83 L N 0.046 121.291 121.223 0.037 0.000 2.072 83 L HA -0.068 4.268 4.340 -0.005 0.000 0.205 83 L C 2.618 179.511 176.870 0.038 0.000 1.079 83 L CA 1.949 56.833 54.840 0.073 0.000 0.752 83 L CB -0.776 41.359 42.059 0.128 0.000 0.906 83 L HN 0.118 nan 8.230 nan 0.000 0.436 84 A N -1.143 121.675 122.820 -0.004 0.000 1.859 84 A HA -0.292 4.024 4.320 -0.005 0.000 0.217 84 A C 2.525 180.091 177.584 -0.030 0.000 1.198 84 A CA 2.391 54.403 52.037 -0.042 0.000 0.629 84 A CB -1.472 17.494 19.000 -0.056 0.000 0.830 84 A HN 0.554 nan 8.150 nan 0.000 0.446 85 S N -0.598 115.093 115.700 -0.016 0.000 2.359 85 S HA -0.192 4.274 4.470 -0.005 0.000 0.223 85 S C 2.297 176.895 174.600 -0.005 0.000 1.039 85 S CA 2.192 60.386 58.200 -0.011 0.000 1.042 85 S CB -0.556 62.642 63.200 -0.003 0.000 0.915 85 S HN 0.605 nan 8.310 nan 0.000 0.439 86 S N 1.360 117.066 115.700 0.011 0.000 2.359 86 S HA -0.116 4.351 4.470 -0.005 0.000 0.223 86 S C 1.759 176.368 174.600 0.014 0.000 1.039 86 S CA 1.515 59.727 58.200 0.020 0.000 1.042 86 S CB -0.756 62.469 63.200 0.041 0.000 0.915 86 S HN 0.441 nan 8.310 nan 0.000 0.439 87 L N 2.000 123.233 121.223 0.018 0.000 2.012 87 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 87 L C 2.571 179.419 176.870 -0.036 0.000 1.073 87 L CA 1.945 56.788 54.840 0.004 0.000 0.748 87 L CB -0.918 41.134 42.059 -0.013 0.000 0.891 87 L HN 0.388 nan 8.230 nan 0.000 0.431 88 Q N -0.396 119.374 119.800 -0.049 0.000 2.045 88 Q HA -0.297 4.040 4.340 -0.005 0.000 0.206 88 Q C 2.108 178.069 176.000 -0.065 0.000 0.991 88 Q CA 2.298 58.061 55.803 -0.067 0.000 0.851 88 Q CB -0.150 28.555 28.738 -0.055 0.000 0.911 88 Q HN 0.516 nan 8.270 nan 0.000 0.418 89 K N 0.047 120.422 120.400 -0.042 0.000 2.365 89 K HA -0.103 4.214 4.320 -0.005 0.000 0.199 89 K C 2.010 178.584 176.600 -0.043 0.000 1.045 89 K CA 0.600 56.863 56.287 -0.039 0.000 0.962 89 K CB -0.020 32.470 32.500 -0.018 0.000 0.759 89 K HN 0.201 nan 8.250 nan 0.000 0.469 90 L N 0.899 122.100 121.223 -0.036 0.000 2.095 90 L HA -0.060 4.277 4.340 -0.005 0.000 0.204 90 L C 1.671 178.502 176.870 -0.064 0.000 1.080 90 L CA 1.432 56.252 54.840 -0.033 0.000 0.759 90 L CB -0.200 41.855 42.059 -0.006 0.000 0.914 90 L HN 0.068 nan 8.230 nan 0.000 0.439 91 L N -0.857 120.316 121.223 -0.083 0.000 2.056 91 L HA -0.191 4.146 4.340 -0.005 0.000 0.207 91 L C 2.525 179.298 176.870 -0.162 0.000 1.078 91 L CA 1.365 56.129 54.840 -0.126 0.000 0.749 91 L CB -0.500 41.470 42.059 -0.149 0.000 0.901 91 L HN 0.244 nan 8.230 nan 0.000 0.433 92 I N 0.093 120.575 120.570 -0.147 0.000 2.361 92 I HA -0.258 3.909 4.170 -0.005 0.000 0.251 92 I C 2.719 178.744 176.117 -0.153 0.000 1.133 92 I CA 1.153 62.359 61.300 -0.157 0.000 1.413 92 I CB -0.345 37.583 38.000 -0.121 0.000 1.073 92 I HN 0.178 nan 8.210 nan 0.000 0.424 93 A N 0.381 123.125 122.820 -0.126 0.000 1.969 93 A HA -0.206 4.110 4.320 -0.005 0.000 0.218 93 A C 2.315 179.785 177.584 -0.190 0.000 1.169 93 A CA 1.527 53.482 52.037 -0.138 0.000 0.635 93 A CB -0.417 18.536 19.000 -0.079 0.000 0.810 93 A HN 0.278 nan 8.150 nan 0.000 0.445 94 R N 0.168 120.572 120.500 -0.159 0.000 2.075 94 R HA 0.041 4.378 4.340 -0.005 0.000 0.232 94 R C 1.845 178.024 176.300 -0.201 0.000 1.126 94 R CA 1.490 57.493 56.100 -0.160 0.000 0.963 94 R CB -0.792 29.433 30.300 -0.125 0.000 0.858 94 R HN 0.501 nan 8.270 nan 0.000 0.435 95 L N -0.471 120.629 121.223 -0.205 0.000 2.046 95 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 95 L C 2.286 179.026 176.870 -0.217 0.000 1.077 95 L CA 1.151 55.885 54.840 -0.177 0.000 0.747 95 L CB -0.554 41.402 42.059 -0.171 0.000 0.896 95 L HN 0.042 nan 8.230 nan 0.000 0.432 96 V N -0.027 119.701 119.914 -0.310 0.000 2.392 96 V HA -0.288 3.829 4.120 -0.005 0.000 0.249 96 V C 2.365 177.878 176.094 -0.968 0.000 1.059 96 V CA 1.842 63.847 62.300 -0.490 0.000 1.051 96 V CB -0.461 31.106 31.823 -0.426 0.000 0.658 96 V HN 0.466 nan 8.190 nan 0.000 0.455 97 E N -0.385 119.302 120.200 -0.855 0.000 2.072 97 E HA -0.216 4.131 4.350 -0.005 0.000 0.191 97 E C 2.103 178.506 176.600 -0.329 0.000 0.985 97 E CA 1.162 57.045 56.400 -0.861 0.000 0.801 97 E CB -0.214 29.274 29.700 -0.353 0.000 0.750 97 E HN 0.419 nan 8.360 nan 0.000 0.452 98 L N 1.004 122.112 121.223 -0.191 0.000 2.046 98 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 98 L C 1.935 178.927 176.870 0.203 0.000 1.077 98 L CA 1.524 56.370 54.840 0.011 0.000 0.747 98 L CB -0.324 41.718 42.059 -0.029 0.000 0.896 98 L HN 0.132 nan 8.230 nan 0.000 0.432 99 L N -1.953 119.324 121.223 0.089 0.000 2.191 99 L HA -0.235 4.102 4.340 -0.005 0.000 0.212 99 L C 2.374 179.445 176.870 0.335 0.000 1.103 99 L CA 0.855 55.818 54.840 0.205 0.000 0.769 99 L CB -0.708 41.363 42.059 0.020 0.000 0.908 99 L HN 0.434 nan 8.230 nan 0.000 0.438 100 W N 0.312 121.709 121.300 0.162 0.000 2.363 100 W HA -0.125 4.532 4.660 -0.005 0.000 0.296 100 W C 2.259 178.842 176.519 0.106 0.000 1.212 100 W CA 0.572 57.984 57.345 0.111 0.000 1.260 100 W CB -1.107 28.394 29.460 0.068 0.000 1.131 100 W HN 0.267 nan 8.180 nan 0.000 0.530 101 N N -0.811 118.079 118.700 0.317 0.000 2.550 101 N HA -0.126 4.611 4.740 -0.005 0.000 0.186 101 N C 0.655 176.173 175.510 0.013 0.000 1.110 101 N CA 0.824 53.944 53.050 0.116 0.000 0.912 101 N CB -0.592 37.901 38.487 0.010 0.000 0.968 101 N HN 0.242 nan 8.380 nan 0.000 0.448 102 Y N -0.385 119.997 120.300 0.137 0.000 2.524 102 Y HA 0.269 4.816 4.550 -0.005 0.000 0.266 102 Y C 1.593 177.557 175.900 0.107 0.000 1.180 102 Y CA -0.087 58.083 58.100 0.117 0.000 1.244 102 Y CB 0.302 38.844 38.460 0.137 0.000 1.125 102 Y HN 0.067 nan 8.280 nan 0.000 0.524 103 G N 0.944 109.884 108.800 0.234 0.000 2.148 103 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.254 103 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.254 103 G C 0.103 175.110 174.900 0.179 0.000 0.981 103 G CA 0.154 45.354 45.100 0.166 0.000 0.670 103 G HN 0.329 nan 8.290 nan 0.000 0.528 104 I N 0.421 121.140 120.570 0.249 0.000 2.385 104 I HA 0.263 4.430 4.170 -0.005 0.000 0.294 104 I C 0.587 176.892 176.117 0.314 0.000 0.988 104 I CA -0.506 60.927 61.300 0.222 0.000 1.265 104 I CB 1.316 39.423 38.000 0.179 0.000 1.388 104 I HN 0.060 nan 8.210 nan 0.000 0.480 105 E N 5.522 125.857 120.200 0.224 0.000 2.122 105 E HA 0.329 4.676 4.350 -0.005 0.000 0.288 105 E C -0.190 176.594 176.600 0.306 0.000 1.260 105 E CA -0.417 56.126 56.400 0.239 0.000 1.344 105 E CB 0.582 30.348 29.700 0.109 0.000 1.337 105 E HN 0.645 nan 8.360 nan 0.000 0.484 106 A N 1.750 124.839 122.820 0.448 0.000 2.322 106 A HA 0.524 4.841 4.320 -0.005 0.000 0.269 106 A C 0.291 178.102 177.584 0.378 0.000 1.094 106 A CA -0.407 51.801 52.037 0.284 0.000 0.807 106 A CB 0.748 19.783 19.000 0.058 0.000 1.047 106 A HN 0.409 nan 8.150 nan 0.000 0.487 107 S N 0.666 116.505 115.700 0.232 0.000 2.627 107 S HA 0.787 5.254 4.470 -0.005 0.000 0.283 107 S C -0.654 174.044 174.600 0.164 0.000 1.127 107 S CA -0.897 57.438 58.200 0.225 0.000 0.863 107 S CB 1.642 64.958 63.200 0.193 0.000 1.121 107 S HN 0.942 nan 8.310 nan 0.000 0.479 108 R N 0.138 120.720 120.500 0.137 0.000 2.599 108 R HA 0.567 4.904 4.340 -0.005 0.000 0.295 108 R C -1.142 175.236 176.300 0.130 0.000 0.963 108 R CA -0.684 55.481 56.100 0.109 0.000 0.883 108 R CB 1.366 31.687 30.300 0.034 0.000 1.171 108 R HN 0.802 nan 8.270 nan 0.000 0.450 109 R N 3.059 123.661 120.500 0.170 0.000 2.443 109 R HA 0.261 4.598 4.340 -0.005 0.000 0.287 109 R C 0.220 176.580 176.300 0.101 0.000 1.425 109 R CA 0.283 56.468 56.100 0.141 0.000 1.300 109 R CB 1.584 32.009 30.300 0.209 0.000 1.129 109 R HN 1.071 nan 8.270 nan 0.000 0.577 110 G N 2.548 111.383 108.800 0.058 0.000 2.687 110 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.303 110 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.303 110 G C 0.398 175.309 174.900 0.018 0.000 1.209 110 G CA 0.585 45.706 45.100 0.035 0.000 0.968 110 G HN 0.661 nan 8.290 nan 0.000 0.549 111 D N 1.372 121.780 120.400 0.012 0.000 2.402 111 D HA 0.256 4.893 4.640 -0.005 0.000 0.216 111 D C -0.389 175.891 176.300 -0.033 0.000 1.128 111 D CA 0.275 54.264 54.000 -0.018 0.000 0.833 111 D CB 0.201 40.989 40.800 -0.019 0.000 0.971 111 D HN 0.354 nan 8.370 nan 0.000 0.503 112 D N 0.964 121.360 120.400 -0.007 0.000 2.278 112 D HA 0.372 5.008 4.640 -0.005 0.000 0.245 112 D C 0.262 176.511 176.300 -0.085 0.000 1.052 112 D CA -0.474 53.481 54.000 -0.074 0.000 0.834 112 D CB 2.416 43.178 40.800 -0.063 0.000 1.194 112 D HN 0.114 nan 8.370 nan 0.000 0.481 113 I N 2.257 122.707 120.570 -0.200 0.000 2.365 113 I HA 0.220 4.387 4.170 -0.005 0.000 0.291 113 I C -0.552 175.400 176.117 -0.276 0.000 1.004 113 I CA -0.533 60.675 61.300 -0.153 0.000 1.311 113 I CB 0.530 38.438 38.000 -0.153 0.000 1.401 113 I HN 0.163 nan 8.210 nan 0.000 0.491 114 Y N 4.526 124.817 120.300 -0.016 0.000 2.485 114 Y HA 0.615 5.162 4.550 -0.005 0.000 0.345 114 Y C -0.301 175.608 175.900 0.015 0.000 0.998 114 Y CA -0.824 57.275 58.100 -0.001 0.000 1.059 114 Y CB 2.241 40.707 38.460 0.010 0.000 1.234 114 Y HN 0.119 nan 8.280 nan 0.000 0.461 115 V N 2.769 122.790 119.914 0.178 0.000 2.462 115 V HA 0.246 4.363 4.120 -0.005 0.000 0.288 115 V C -0.706 175.457 176.094 0.116 0.000 1.020 115 V CA -1.529 60.842 62.300 0.118 0.000 0.857 115 V CB 1.128 32.982 31.823 0.052 0.000 1.013 115 V HN 0.962 nan 8.190 nan 0.000 0.431 116 N N 3.854 122.617 118.700 0.104 0.000 2.641 116 N HA -0.202 4.535 4.740 -0.005 0.000 0.267 116 N C 1.173 176.732 175.510 0.082 0.000 1.087 116 N CA 0.499 53.593 53.050 0.073 0.000 0.731 116 N CB -0.443 38.076 38.487 0.053 0.000 0.886 116 N HN 1.440 nan 8.380 nan 0.000 0.547 117 G N 0.028 108.876 108.800 0.080 0.000 2.225 117 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.272 117 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.272 117 G C 0.098 175.115 174.900 0.195 0.000 0.996 117 G CA 1.133 46.270 45.100 0.060 0.000 0.710 117 G HN 0.615 nan 8.290 nan 0.000 0.522 118 R N -0.556 120.110 120.500 0.276 0.000 2.599 118 R HA 0.504 4.840 4.340 -0.005 0.000 0.295 118 R C -0.009 176.372 176.300 0.136 0.000 0.963 118 R CA -0.931 55.299 56.100 0.217 0.000 0.883 118 R CB 1.582 31.933 30.300 0.085 0.000 1.171 118 R HN 0.138 nan 8.270 nan 0.000 0.450 119 K N 2.606 122.973 120.400 -0.056 0.000 2.349 119 K HA 0.041 4.358 4.320 -0.005 0.000 0.289 119 K C 0.579 177.018 176.600 -0.267 0.000 1.064 119 K CA -0.120 55.898 56.287 -0.448 0.000 0.947 119 K CB 0.730 33.004 32.500 -0.377 0.000 1.007 119 K HN 0.386 nan 8.250 nan 0.000 0.478 120 L N 3.182 124.225 121.223 -0.300 0.000 2.408 120 L HA 0.139 4.475 4.340 -0.005 0.000 0.215 120 L C 0.094 176.848 176.870 -0.195 0.000 1.081 120 L CA 0.741 55.457 54.840 -0.207 0.000 0.840 120 L CB 0.287 42.231 42.059 -0.191 0.000 1.002 120 L HN 0.612 nan 8.230 nan 0.000 0.468 121 S N -0.251 115.318 115.700 -0.219 0.000 2.671 121 S HA 0.743 5.210 4.470 -0.005 0.000 0.299 121 S C -0.444 174.084 174.600 -0.121 0.000 1.116 121 S CA -0.568 57.536 58.200 -0.160 0.000 0.912 121 S CB 1.785 64.887 63.200 -0.164 0.000 1.130 121 S HN 0.269 nan 8.310 nan 0.000 0.501 122 I N -1.609 118.929 120.570 -0.054 0.000 2.647 122 I HA 0.895 5.062 4.170 -0.005 0.000 0.295 122 I C -0.691 175.449 176.117 0.038 0.000 1.078 122 I CA -0.590 60.713 61.300 0.006 0.000 1.048 122 I CB 1.998 40.040 38.000 0.070 0.000 1.239 122 I HN 0.666 nan 8.210 nan 0.000 0.421 123 S N 5.275 121.001 115.700 0.043 0.000 2.547 123 S HA 0.760 5.227 4.470 -0.005 0.000 0.270 123 S C -1.667 172.967 174.600 0.057 0.000 1.150 123 S CA -0.540 57.692 58.200 0.053 0.000 0.850 123 S CB 1.989 65.169 63.200 -0.034 0.000 1.118 123 S HN 0.697 nan 8.310 nan 0.000 0.461 124 I N 2.252 122.865 120.570 0.072 0.000 2.894 124 I HA 0.808 4.975 4.170 -0.005 0.000 0.302 124 I C -1.386 174.741 176.117 0.016 0.000 1.188 124 I CA -0.578 60.746 61.300 0.040 0.000 1.014 124 I CB 1.950 39.978 38.000 0.047 0.000 1.242 124 I HN 0.894 nan 8.210 nan 0.000 0.430 125 A N 4.432 127.249 122.820 -0.006 0.000 2.381 125 A HA 0.785 5.102 4.320 -0.005 0.000 0.299 125 A C -0.760 176.806 177.584 -0.030 0.000 1.049 125 A CA -0.360 51.661 52.037 -0.027 0.000 0.715 125 A CB 1.829 20.808 19.000 -0.036 0.000 1.222 125 A HN 0.748 nan 8.150 nan 0.000 0.428 126 T N 0.036 114.565 114.554 -0.043 0.000 2.626 126 T HA 0.751 5.098 4.350 -0.005 0.000 0.299 126 T C -1.233 173.427 174.700 -0.066 0.000 1.181 126 T CA 0.397 62.470 62.100 -0.045 0.000 1.053 126 T CB 1.393 70.241 68.868 -0.032 0.000 1.566 126 T HN 1.922 nan 8.240 nan 0.000 0.486 127 V N 0.270 120.147 119.914 -0.062 0.000 3.078 127 V HA 0.995 5.111 4.120 -0.005 0.000 0.311 127 V C -0.321 175.738 176.094 -0.058 0.000 1.138 127 V CA -0.443 61.810 62.300 -0.078 0.000 1.007 127 V CB 1.463 33.237 31.823 -0.082 0.000 1.045 127 V HN 1.130 nan 8.190 nan 0.000 0.432 128 S N 1.013 116.675 115.700 -0.064 0.000 2.759 128 S HA 0.727 5.194 4.470 -0.005 0.000 0.310 128 S C -2.208 172.385 174.600 -0.012 0.000 1.123 128 S CA -1.494 56.689 58.200 -0.027 0.000 0.959 128 S CB 1.504 64.691 63.200 -0.021 0.000 1.172 128 S HN 0.602 nan 8.310 nan 0.000 0.539 129 P HA 0.026 nan 4.420 nan 0.000 0.228 129 P C 0.916 178.252 177.300 0.060 0.000 1.151 129 P CA 0.788 63.912 63.100 0.039 0.000 0.770 129 P CB -0.050 31.684 31.700 0.057 0.000 0.786 130 V N -6.423 113.526 119.914 0.059 0.000 3.382 130 V HA 0.374 4.491 4.120 -0.005 0.000 0.296 130 V C 0.264 176.358 176.094 0.001 0.000 1.529 130 V CA 0.376 62.735 62.300 0.099 0.000 1.048 130 V CB 0.038 31.992 31.823 0.220 0.000 0.878 130 V HN 0.110 nan 8.190 nan 0.000 0.442 131 S N -0.457 115.161 115.700 -0.137 0.000 2.636 131 S HA 0.740 5.207 4.470 -0.005 0.000 0.268 131 S C -1.208 173.234 174.600 -0.263 0.000 1.159 131 S CA -0.801 57.201 58.200 -0.330 0.000 0.815 131 S CB 1.801 64.513 63.200 -0.815 0.000 1.130 131 S HN 0.212 nan 8.310 nan 0.000 0.471 132 I N 1.313 121.687 120.570 -0.327 0.000 2.359 132 I HA 0.506 4.673 4.170 -0.005 0.000 0.294 132 I C -0.466 175.486 176.117 -0.274 0.000 0.987 132 I CA -0.633 60.513 61.300 -0.257 0.000 1.225 132 I CB 1.505 39.341 38.000 -0.275 0.000 1.366 132 I HN 0.402 nan 8.210 nan 0.000 0.466 133 K N 7.033 127.326 120.400 -0.178 0.000 2.426 133 K HA 0.593 4.909 4.320 -0.005 0.000 0.254 133 K C -1.153 175.396 176.600 -0.085 0.000 0.936 133 K CA -0.699 55.510 56.287 -0.129 0.000 0.801 133 K CB 2.561 35.010 32.500 -0.085 0.000 1.139 133 K HN 0.324 nan 8.250 nan 0.000 0.424 134 I N 1.977 122.503 120.570 -0.073 0.000 2.689 134 I HA 0.345 4.512 4.170 -0.005 0.000 0.299 134 I C -0.132 175.984 176.117 -0.001 0.000 1.059 134 I CA -0.681 60.591 61.300 -0.047 0.000 1.055 134 I CB 1.687 39.634 38.000 -0.088 0.000 1.243 134 I HN 0.532 nan 8.210 nan 0.000 0.425 135 H N 6.159 125.174 119.070 -0.092 0.000 2.667 135 H HA 0.560 5.114 4.556 -0.004 0.000 0.353 135 H C -1.816 173.446 175.328 -0.109 0.000 1.072 135 H CA -0.493 55.476 56.048 -0.132 0.000 1.214 135 H CB 2.133 31.771 29.762 -0.206 0.000 1.600 135 H HN 0.318 nan 8.280 nan 0.000 0.527 136 I N 3.408 123.594 120.570 -0.640 0.000 2.509 136 I HA 0.349 4.516 4.170 -0.005 0.000 0.293 136 I C 0.463 176.241 176.117 -0.565 0.000 1.020 136 I CA -0.495 60.545 61.300 -0.432 0.000 1.088 136 I CB 1.666 39.438 38.000 -0.382 0.000 1.267 136 I HN 0.766 nan 8.210 nan 0.000 0.430 137 G N 6.753 115.396 108.800 -0.263 0.000 2.683 137 G HA2 0.668 4.624 3.960 -0.005 0.000 0.299 137 G HA3 0.668 4.624 3.960 -0.005 0.000 0.299 137 G C -1.193 173.647 174.900 -0.100 0.000 1.432 137 G CA -0.381 44.646 45.100 -0.122 0.000 0.978 137 G HN 0.399 nan 8.290 nan 0.000 0.513 138 L N 2.410 123.558 121.223 -0.125 0.000 2.322 138 L HA 0.384 4.721 4.340 -0.005 0.000 0.281 138 L C -0.333 176.420 176.870 -0.195 0.000 1.014 138 L CA -1.263 53.485 54.840 -0.153 0.000 0.815 138 L CB 1.798 43.772 42.059 -0.142 0.000 1.247 138 L HN 0.374 nan 8.230 nan 0.000 0.421 139 N N 1.659 120.255 118.700 -0.173 0.000 2.468 139 N HA 0.049 4.785 4.740 -0.005 0.000 0.265 139 N C 0.767 176.170 175.510 -0.178 0.000 1.199 139 N CA -0.042 52.917 53.050 -0.153 0.000 0.928 139 N CB 2.232 40.648 38.487 -0.119 0.000 1.059 139 N HN 0.358 nan 8.380 nan 0.000 0.467 140 V N 3.139 122.957 119.914 -0.161 0.000 2.426 140 V HA -0.006 4.111 4.120 -0.005 0.000 0.242 140 V C 0.633 176.660 176.094 -0.112 0.000 1.036 140 V CA 1.429 63.636 62.300 -0.155 0.000 1.044 140 V CB -0.012 31.732 31.823 -0.131 0.000 0.688 140 V HN 0.555 nan 8.190 nan 0.000 0.462 141 K N 0.129 120.478 120.400 -0.085 0.000 2.427 141 K HA 0.359 4.676 4.320 -0.005 0.000 0.252 141 K C 0.440 177.010 176.600 -0.049 0.000 0.931 141 K CA 0.116 56.368 56.287 -0.059 0.000 0.793 141 K CB 1.801 34.277 32.500 -0.041 0.000 1.211 141 K HN 0.212 nan 8.250 nan 0.000 0.426 142 T N -1.947 112.582 114.554 -0.042 0.000 3.284 142 T HA 0.063 4.410 4.350 -0.005 0.000 0.252 142 T C 0.576 175.265 174.700 -0.019 0.000 1.144 142 T CA -0.265 61.816 62.100 -0.032 0.000 1.021 142 T CB -0.295 68.556 68.868 -0.029 0.000 0.984 142 T HN 0.144 nan 8.240 nan 0.000 0.545 143 V N 1.571 121.475 119.914 -0.016 0.000 2.530 143 V HA 0.572 4.689 4.120 -0.005 0.000 0.282 143 V C 1.585 177.678 176.094 -0.002 0.000 1.048 143 V CA 0.754 63.050 62.300 -0.008 0.000 0.997 143 V CB 0.311 32.131 31.823 -0.006 0.000 0.987 143 V HN 0.746 nan 8.190 nan 0.000 0.477 144 G N 3.986 112.787 108.800 0.002 0.000 2.213 144 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.236 144 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.236 144 G C 0.114 175.019 174.900 0.008 0.000 0.991 144 G CA -0.040 45.065 45.100 0.007 0.000 0.629 144 G HN 0.740 nan 8.290 nan 0.000 0.517 145 V N 4.038 123.954 119.914 0.004 0.000 2.555 145 V HA 0.423 4.540 4.120 -0.005 0.000 0.286 145 V C -0.748 175.348 176.094 0.003 0.000 1.044 145 V CA -0.977 61.325 62.300 0.004 0.000 1.026 145 V CB 1.038 32.859 31.823 -0.004 0.000 0.981 145 V HN 0.349 nan 8.190 nan 0.000 0.480 146 P HA 0.219 nan 4.420 nan 0.000 0.269 146 P C -2.623 174.680 177.300 0.005 0.000 1.209 146 P CA -1.072 62.030 63.100 0.005 0.000 0.776 146 P CB -0.206 31.497 31.700 0.005 0.000 0.876 147 P HA 0.263 nan 4.420 nan 0.000 0.265 147 P C 0.746 178.052 177.300 0.009 0.000 1.193 147 P CA 0.520 63.624 63.100 0.007 0.000 0.765 147 P CB 0.294 31.998 31.700 0.006 0.000 0.823 148 G N 0.843 109.650 108.800 0.013 0.000 3.118 148 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.105 148 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.105 148 G C -0.778 174.136 174.900 0.024 0.000 1.918 148 G CA -0.338 44.772 45.100 0.017 0.000 1.038 148 G HN 0.466 nan 8.290 nan 0.000 0.293 149 V N 3.058 122.991 119.914 0.031 0.000 2.439 149 V HA 0.423 4.540 4.120 -0.005 0.000 0.282 149 V C -0.719 175.401 176.094 0.043 0.000 1.039 149 V CA -0.856 61.474 62.300 0.049 0.000 0.913 149 V CB 1.590 33.455 31.823 0.071 0.000 0.983 149 V HN 0.431 nan 8.190 nan 0.000 0.460 150 D N 4.073 124.504 120.400 0.052 0.000 2.426 150 D HA 0.294 4.931 4.640 -0.005 0.000 0.261 150 D C 0.362 176.686 176.300 0.039 0.000 1.245 150 D CA 0.461 54.486 54.000 0.041 0.000 0.917 150 D CB 1.172 42.000 40.800 0.045 0.000 1.123 150 D HN 0.728 nan 8.370 nan 0.000 0.508 151 A N 3.282 126.108 122.820 0.011 0.000 2.248 151 A HA 0.724 5.041 4.320 -0.005 0.000 0.316 151 A C -0.094 177.476 177.584 -0.023 0.000 1.101 151 A CA -0.537 51.491 52.037 -0.016 0.000 0.875 151 A CB 1.268 20.252 19.000 -0.027 0.000 1.207 151 A HN 0.566 nan 8.150 nan 0.000 0.504 152 I N -1.233 119.306 120.570 -0.051 0.000 3.004 152 I HA 0.649 4.815 4.170 -0.005 0.000 0.305 152 I C -0.115 175.949 176.117 -0.088 0.000 1.312 152 I CA -0.054 61.212 61.300 -0.056 0.000 0.992 152 I CB 1.870 39.845 38.000 -0.042 0.000 1.282 152 I HN 0.912 nan 8.210 nan 0.000 0.449 153 G N 4.014 112.759 108.800 -0.093 0.000 2.818 153 G HA2 0.523 4.480 3.960 -0.005 0.000 0.286 153 G HA3 0.523 4.480 3.960 -0.005 0.000 0.286 153 G C 0.296 175.101 174.900 -0.158 0.000 1.364 153 G CA -0.537 44.487 45.100 -0.128 0.000 0.938 153 G HN 0.592 nan 8.290 nan 0.000 0.490 154 L N -0.374 120.721 121.223 -0.213 0.000 2.017 154 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 154 L C 2.826 179.591 176.870 -0.174 0.000 1.073 154 L CA 1.311 55.991 54.840 -0.267 0.000 0.745 154 L CB -0.333 41.503 42.059 -0.371 0.000 0.894 154 L HN 0.675 nan 8.230 nan 0.000 0.432 155 E N 0.179 120.301 120.200 -0.130 0.000 2.048 155 E HA -0.348 3.999 4.350 -0.005 0.000 0.202 155 E C 2.064 178.627 176.600 -0.063 0.000 1.021 155 E CA 2.019 58.370 56.400 -0.082 0.000 0.825 155 E CB -0.162 29.500 29.700 -0.064 0.000 0.756 155 E HN 0.444 nan 8.360 nan 0.000 0.454 156 E N 0.373 120.536 120.200 -0.062 0.000 2.209 156 E HA -0.189 4.158 4.350 -0.005 0.000 0.196 156 E C 1.901 178.478 176.600 -0.039 0.000 0.993 156 E CA 0.624 56.999 56.400 -0.042 0.000 0.819 156 E CB 0.017 29.694 29.700 -0.039 0.000 0.745 156 E HN 0.231 nan 8.360 nan 0.000 0.477 157 L N -0.803 120.383 121.223 -0.062 0.000 2.558 157 L HA 0.176 4.513 4.340 -0.005 0.000 0.225 157 L C 1.314 178.168 176.870 -0.028 0.000 1.128 157 L CA 0.365 55.176 54.840 -0.049 0.000 0.868 157 L CB 0.237 42.241 42.059 -0.091 0.000 1.006 157 L HN 0.337 nan 8.230 nan 0.000 0.454 158 G N 1.282 110.062 108.800 -0.034 0.000 2.182 158 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.248 158 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.248 158 G C 0.009 174.911 174.900 0.003 0.000 1.042 158 G CA -0.192 44.904 45.100 -0.006 0.000 0.775 158 G HN 0.290 nan 8.290 nan 0.000 0.501 159 I N 0.764 121.296 120.570 -0.062 0.000 2.339 159 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 159 I C 0.102 176.182 176.117 -0.062 0.000 0.994 159 I CA -0.860 60.392 61.300 -0.081 0.000 1.191 159 I CB 1.436 39.248 38.000 -0.314 0.000 1.343 159 I HN 0.136 nan 8.210 nan 0.000 0.458 160 D N 9.060 129.481 120.400 0.034 0.000 2.382 160 D HA 0.089 4.726 4.640 -0.005 0.000 0.259 160 D C -1.690 174.635 176.300 0.041 0.000 1.224 160 D CA -1.394 52.628 54.000 0.037 0.000 0.894 160 D CB 1.319 42.164 40.800 0.075 0.000 1.127 160 D HN 0.195 nan 8.370 nan 0.000 0.487 161 P HA -0.171 nan 4.420 nan 0.000 0.214 161 P C 1.224 178.565 177.300 0.069 0.000 1.163 161 P CA 1.578 64.670 63.100 -0.014 0.000 0.889 161 P CB 0.087 31.753 31.700 -0.057 0.000 0.790 162 T N -0.212 114.371 114.554 0.049 0.000 2.635 162 T HA -0.218 4.129 4.350 -0.005 0.000 0.267 162 T C 1.723 176.472 174.700 0.082 0.000 1.040 162 T CA 1.499 63.630 62.100 0.052 0.000 1.156 162 T CB -0.889 68.001 68.868 0.037 0.000 0.863 162 T HN 0.200 nan 8.240 nan 0.000 0.430 163 E N 0.475 120.740 120.200 0.108 0.000 2.077 163 E HA -0.115 4.231 4.350 -0.005 0.000 0.193 163 E C 1.983 178.684 176.600 0.167 0.000 0.989 163 E CA 1.031 57.506 56.400 0.125 0.000 0.800 163 E CB -0.365 29.423 29.700 0.147 0.000 0.746 163 E HN 0.526 nan 8.360 nan 0.000 0.452 164 F N 0.823 120.810 119.950 0.061 0.000 2.134 164 F HA -0.133 4.391 4.527 -0.005 0.000 0.299 164 F C 2.408 178.233 175.800 0.040 0.000 1.097 164 F CA 1.455 59.485 58.000 0.050 0.000 1.264 164 F CB -0.243 38.701 39.000 -0.094 0.000 1.001 164 F HN -0.023 nan 8.300 nan 0.000 0.479 165 M N -0.146 119.582 119.600 0.214 0.000 2.149 165 M HA -0.221 4.256 4.480 -0.005 0.000 0.261 165 M C 2.106 178.404 176.300 -0.004 0.000 1.064 165 M CA 1.993 57.341 55.300 0.079 0.000 1.102 165 M CB -0.446 32.155 32.600 0.001 0.000 1.369 165 M HN 0.090 nan 8.290 nan 0.000 0.408 166 E N 0.398 120.600 120.200 0.003 0.000 2.047 166 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 166 E C 1.977 178.553 176.600 -0.041 0.000 0.987 166 E CA 1.473 57.867 56.400 -0.010 0.000 0.799 166 E CB -0.064 29.641 29.700 0.008 0.000 0.752 166 E HN 0.321 nan 8.360 nan 0.000 0.449 167 R N -0.176 120.279 120.500 -0.074 0.000 2.073 167 R HA -0.076 4.261 4.340 -0.005 0.000 0.229 167 R C 2.378 178.565 176.300 -0.189 0.000 1.120 167 R CA 1.557 57.592 56.100 -0.109 0.000 0.967 167 R CB -0.294 29.960 30.300 -0.077 0.000 0.862 167 R HN 0.298 nan 8.270 nan 0.000 0.436 168 S N 0.305 115.795 115.700 -0.350 0.000 2.368 168 S HA -0.091 4.375 4.470 -0.005 0.000 0.225 168 S C 2.205 176.752 174.600 -0.089 0.000 1.030 168 S CA 0.904 58.899 58.200 -0.343 0.000 0.999 168 S CB -0.399 62.510 63.200 -0.486 0.000 0.844 168 S HN 0.434 nan 8.310 nan 0.000 0.459 169 A N 2.611 125.439 122.820 0.014 0.000 1.908 169 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 169 A C 2.259 179.850 177.584 0.011 0.000 1.181 169 A CA 1.897 53.972 52.037 0.065 0.000 0.627 169 A CB -0.796 18.233 19.000 0.048 0.000 0.818 169 A HN 0.657 nan 8.150 nan 0.000 0.445 170 K N -0.330 120.060 120.400 -0.017 0.000 2.097 170 K HA -0.040 4.277 4.320 -0.005 0.000 0.205 170 K C 2.070 178.655 176.600 -0.025 0.000 1.050 170 K CA 1.206 57.483 56.287 -0.016 0.000 0.938 170 K CB -0.327 32.160 32.500 -0.021 0.000 0.718 170 K HN 0.342 nan 8.250 nan 0.000 0.442 171 A N 1.403 124.192 122.820 -0.053 0.000 1.930 171 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 171 A C 2.089 179.641 177.584 -0.054 0.000 1.175 171 A CA 1.035 53.036 52.037 -0.060 0.000 0.627 171 A CB -0.437 18.507 19.000 -0.093 0.000 0.815 171 A HN 0.305 nan 8.150 nan 0.000 0.443 172 L N -0.757 120.431 121.223 -0.058 0.000 2.044 172 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 172 L C 2.547 179.409 176.870 -0.014 0.000 1.075 172 L CA 1.039 55.845 54.840 -0.056 0.000 0.747 172 L CB -0.759 41.257 42.059 -0.071 0.000 0.903 172 L HN 0.228 nan 8.230 nan 0.000 0.435 173 V N 0.237 120.155 119.914 0.007 0.000 2.287 173 V HA -0.336 3.781 4.120 -0.005 0.000 0.248 173 V C 2.507 178.621 176.094 0.033 0.000 1.053 173 V CA 2.150 64.468 62.300 0.029 0.000 1.027 173 V CB -0.493 31.349 31.823 0.033 0.000 0.646 173 V HN 0.502 nan 8.190 nan 0.000 0.447 174 E N -0.159 120.051 120.200 0.017 0.000 2.085 174 E HA -0.321 4.026 4.350 -0.005 0.000 0.194 174 E C 2.179 178.793 176.600 0.023 0.000 0.994 174 E CA 1.771 58.181 56.400 0.017 0.000 0.801 174 E CB -0.069 29.632 29.700 0.002 0.000 0.743 174 E HN 0.649 nan 8.360 nan 0.000 0.453 175 E N 0.205 120.413 120.200 0.013 0.000 2.077 175 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 175 E C 1.858 178.490 176.600 0.054 0.000 0.989 175 E CA 1.126 57.537 56.400 0.018 0.000 0.800 175 E CB -0.096 29.599 29.700 -0.008 0.000 0.746 175 E HN 0.282 nan 8.360 nan 0.000 0.452 176 I N 1.151 121.763 120.570 0.070 0.000 2.315 176 I HA -0.186 3.981 4.170 -0.005 0.000 0.248 176 I C 1.990 178.209 176.117 0.169 0.000 1.117 176 I CA 1.375 62.762 61.300 0.145 0.000 1.404 176 I CB -1.104 36.976 38.000 0.134 0.000 1.071 176 I HN 0.268 nan 8.210 nan 0.000 0.419 177 E N 0.666 120.933 120.200 0.111 0.000 2.072 177 E HA -0.262 4.085 4.350 -0.005 0.000 0.191 177 E C 2.092 178.730 176.600 0.064 0.000 0.985 177 E CA 1.144 57.599 56.400 0.091 0.000 0.801 177 E CB -0.079 29.660 29.700 0.065 0.000 0.750 177 E HN 0.229 nan 8.360 nan 0.000 0.452 178 K N 1.085 121.517 120.400 0.053 0.000 2.147 178 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 178 K C 1.871 178.494 176.600 0.039 0.000 1.049 178 K CA 0.806 57.115 56.287 0.037 0.000 0.936 178 K CB -0.243 32.275 32.500 0.030 0.000 0.722 178 K HN -0.059 nan 8.250 nan 0.000 0.446 179 V N 0.780 120.733 119.914 0.066 0.000 2.343 179 V HA -0.221 3.896 4.120 -0.005 0.000 0.247 179 V C 2.591 178.693 176.094 0.015 0.000 1.051 179 V CA 2.198 64.540 62.300 0.071 0.000 1.036 179 V CB -0.486 31.434 31.823 0.161 0.000 0.654 179 V HN 0.386 nan 8.190 nan 0.000 0.451 180 R N -0.189 120.316 120.500 0.009 0.000 2.062 180 R HA -0.115 4.222 4.340 -0.005 0.000 0.229 180 R C 2.481 178.744 176.300 -0.061 0.000 1.128 180 R CA 1.430 57.480 56.100 -0.084 0.000 0.960 180 R CB -0.148 30.123 30.300 -0.048 0.000 0.855 180 R HN 0.429 nan 8.270 nan 0.000 0.432 181 K N 0.192 120.581 120.400 -0.018 0.000 2.032 181 K HA -0.156 4.161 4.320 -0.005 0.000 0.209 181 K C 1.655 178.247 176.600 -0.014 0.000 1.048 181 K CA 1.790 58.070 56.287 -0.012 0.000 0.927 181 K CB -0.135 32.367 32.500 0.003 0.000 0.712 181 K HN 0.180 nan 8.250 nan 0.000 0.441 182 D N 0.180 120.575 120.400 -0.008 0.000 2.178 182 D HA -0.121 4.516 4.640 -0.005 0.000 0.201 182 D C 1.929 178.221 176.300 -0.013 0.000 0.980 182 D CA 1.399 55.396 54.000 -0.005 0.000 0.842 182 D CB -0.167 40.636 40.800 0.004 0.000 0.948 182 D HN 0.206 nan 8.370 nan 0.000 0.472 183 S N -0.577 115.104 115.700 -0.033 0.000 2.515 183 S HA -0.011 4.456 4.470 -0.005 0.000 0.231 183 S C 1.842 176.418 174.600 -0.040 0.000 0.987 183 S CA 0.322 58.495 58.200 -0.045 0.000 0.936 183 S CB -0.239 62.903 63.200 -0.096 0.000 0.766 183 S HN 0.245 nan 8.310 nan 0.000 0.528 184 L N 0.618 121.819 121.223 -0.037 0.000 2.554 184 L HA 0.283 4.620 4.340 -0.005 0.000 0.225 184 L C 2.082 178.948 176.870 -0.008 0.000 1.104 184 L CA 0.447 55.271 54.840 -0.027 0.000 0.866 184 L CB -0.112 41.927 42.059 -0.034 0.000 1.047 184 L HN 0.423 nan 8.230 nan 0.000 0.468 185 K N 0.721 121.118 120.400 -0.005 0.000 2.372 185 K HA 0.201 4.517 4.320 -0.005 0.000 0.200 185 K C 0.047 176.648 176.600 0.002 0.000 1.022 185 K CA -0.133 56.154 56.287 -0.001 0.000 1.125 185 K CB 0.397 32.896 32.500 -0.003 0.000 0.855 185 K HN 0.108 nan 8.250 nan 0.000 0.524 186 V N -0.226 119.693 119.914 0.009 0.000 2.513 186 V HA 0.480 4.597 4.120 -0.005 0.000 0.299 186 V C -0.268 175.843 176.094 0.028 0.000 1.035 186 V CA -1.286 61.020 62.300 0.011 0.000 0.889 186 V CB 1.325 33.156 31.823 0.013 0.000 0.988 186 V HN 0.405 nan 8.190 nan 0.000 0.440 187 R N 4.977 125.477 120.500 -0.001 0.000 2.531 187 R HA 0.423 4.760 4.340 -0.005 0.000 0.273 187 R C 0.019 176.329 176.300 0.016 0.000 1.070 187 R CA -0.619 55.473 56.100 -0.013 0.000 1.112 187 R CB 0.918 31.139 30.300 -0.132 0.000 1.049 187 R HN 0.995 nan 8.270 nan 0.000 0.508 188 W N 2.278 123.570 121.300 -0.013 0.000 2.161 188 W HA 0.435 5.092 4.660 -0.005 0.000 0.344 188 W C -0.609 175.905 176.519 -0.009 0.000 1.262 188 W CA -1.036 56.301 57.345 -0.012 0.000 1.270 188 W CB -0.067 29.385 29.460 -0.014 0.000 1.126 188 W HN 0.448 nan 8.180 nan 0.000 0.598 189 V N -0.331 119.664 119.914 0.135 0.000 2.815 189 V HA 0.630 4.747 4.120 -0.005 0.000 0.314 189 V C 0.549 176.722 176.094 0.133 0.000 1.064 189 V CA -0.622 61.625 62.300 -0.088 0.000 0.952 189 V CB 0.872 32.676 31.823 -0.033 0.000 1.020 189 V HN 0.794 nan 8.190 nan 0.000 0.439 190 T N 0.000 114.537 114.554 -0.029 0.000 3.816 190 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 190 T CA 0.000 62.193 62.100 0.154 0.000 1.349 190 T CB 0.000 68.899 68.868 0.051 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658