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_A 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 0.000 174.672 174.600 0.120 0.000 1.055 3 S CA 0.000 58.257 58.200 0.095 0.000 1.107 3 S CB 0.000 63.240 63.200 0.066 0.000 0.593 4 M N 1.697 121.364 119.600 0.110 0.000 2.501 4 M HA 0.593 5.073 4.480 0.001 0.000 0.293 4 M C -1.521 174.833 176.300 0.090 0.000 1.192 4 M CA -0.390 54.979 55.300 0.116 0.000 0.886 4 M CB 2.048 34.726 32.600 0.130 0.000 1.710 4 M HN 0.683 nan 8.290 nan 0.000 0.457 5 E N 2.777 123.033 120.200 0.093 0.000 2.249 5 E HA 0.415 4.766 4.350 0.001 0.000 0.280 5 E C -1.572 175.073 176.600 0.075 0.000 1.016 5 E CA -0.618 55.829 56.400 0.079 0.000 0.830 5 E CB 2.137 31.888 29.700 0.085 0.000 1.081 5 E HN 0.582 nan 8.360 nan 0.000 0.395 6 L N 4.753 126.009 121.223 0.055 0.000 2.341 6 L HA 0.441 4.782 4.340 0.001 0.000 0.278 6 L C -1.698 175.184 176.870 0.020 0.000 1.005 6 L CA -0.763 54.105 54.840 0.046 0.000 0.818 6 L CB 1.378 43.461 42.059 0.040 0.000 1.259 6 L HN 0.359 nan 8.230 nan 0.000 0.418 7 L N 6.523 127.749 121.223 0.004 0.000 2.404 7 L HA 0.612 4.952 4.340 0.001 0.000 0.272 7 L C -1.407 175.430 176.870 -0.055 0.000 0.980 7 L CA -0.123 54.682 54.840 -0.059 0.000 0.836 7 L CB 1.409 43.374 42.059 -0.157 0.000 1.238 7 L HN 0.576 nan 8.230 nan 0.000 0.408 8 I N 6.225 126.768 120.570 -0.045 0.000 2.330 8 I HA 0.358 4.528 4.170 0.001 0.000 0.289 8 I C -0.200 175.895 176.117 -0.037 0.000 1.001 8 I CA -0.450 60.834 61.300 -0.027 0.000 1.193 8 I CB 1.448 39.436 38.000 -0.020 0.000 1.345 8 I HN 0.513 nan 8.210 nan 0.000 0.461 9 I N 7.679 128.241 120.570 -0.013 0.000 2.329 9 I HA 0.099 4.269 4.170 0.001 0.000 0.295 9 I C 0.987 177.124 176.117 0.032 0.000 1.109 9 I CA 0.145 61.440 61.300 -0.010 0.000 1.297 9 I CB 0.244 38.253 38.000 0.015 0.000 1.433 9 I HN 0.640 nan 8.210 nan 0.000 0.509 10 K N 4.389 124.797 120.400 0.014 0.000 2.276 10 K HA -0.035 4.286 4.320 0.001 0.000 0.198 10 K C 1.851 178.468 176.600 0.028 0.000 1.052 10 K CA 0.236 56.536 56.287 0.021 0.000 0.984 10 K CB 0.190 32.697 32.500 0.011 0.000 0.836 10 K HN 0.587 nan 8.250 nan 0.000 0.490 11 E N 2.445 122.660 120.200 0.026 0.000 2.208 11 E HA -0.119 4.232 4.350 0.001 0.000 0.193 11 E C 0.731 177.355 176.600 0.040 0.000 0.988 11 E CA 0.829 57.246 56.400 0.028 0.000 0.828 11 E CB 0.175 29.889 29.700 0.023 0.000 0.763 11 E HN 0.139 nan 8.360 nan 0.000 0.478 12 R N -0.395 120.137 120.500 0.054 0.000 2.781 12 R HA 0.429 4.769 4.340 0.001 0.000 0.269 12 R C -0.724 175.637 176.300 0.101 0.000 1.025 12 R CA -0.847 55.293 56.100 0.067 0.000 0.914 12 R CB 0.962 31.299 30.300 0.061 0.000 1.236 12 R HN -0.221 nan 8.270 nan 0.000 0.465 13 R N 0.811 121.375 120.500 0.107 0.000 2.459 13 R HA 0.497 4.837 4.340 0.001 0.000 0.281 13 R C -0.200 176.206 176.300 0.177 0.000 1.050 13 R CA -0.671 55.520 56.100 0.151 0.000 1.055 13 R CB 0.411 30.786 30.300 0.124 0.000 1.045 13 R HN 0.498 nan 8.270 nan 0.000 0.495 14 I N 2.414 123.151 120.570 0.277 0.000 2.512 14 I HA 0.186 4.356 4.170 0.001 0.000 0.287 14 I C -0.378 175.958 176.117 0.366 0.000 1.069 14 I CA -0.845 60.608 61.300 0.255 0.000 1.056 14 I CB 1.918 39.983 38.000 0.109 0.000 1.229 14 I HN 0.344 nan 8.210 nan 0.000 0.429 15 D N 4.369 124.908 120.400 0.232 0.000 2.283 15 D HA 0.200 4.841 4.640 0.001 0.000 0.248 15 D C -0.803 175.608 176.300 0.185 0.000 1.072 15 D CA 0.110 54.239 54.000 0.215 0.000 0.929 15 D CB 1.802 42.677 40.800 0.126 0.000 1.182 15 D HN 0.359 nan 8.370 nan 0.000 0.433 16 Y N 1.645 121.897 120.300 -0.079 0.000 2.356 16 Y HA 0.191 4.741 4.550 0.001 0.000 0.334 16 Y C -0.085 175.723 175.900 -0.155 0.000 0.958 16 Y CA -0.960 56.996 58.100 -0.239 0.000 1.196 16 Y CB 0.869 38.890 38.460 -0.732 0.000 1.137 16 Y HN 0.192 nan 8.280 nan 0.000 0.485 17 D N 2.315 122.382 120.400 -0.554 0.000 2.402 17 D HA 0.261 4.902 4.640 0.001 0.000 0.216 17 D C 1.547 177.419 176.300 -0.714 0.000 1.128 17 D CA 0.424 54.136 54.000 -0.480 0.000 0.833 17 D CB 0.401 41.055 40.800 -0.244 0.000 0.971 17 D HN 0.838 nan 8.370 nan 0.000 0.503 18 G N 0.665 108.595 108.800 -1.450 0.000 2.258 18 G HA2 -0.381 3.580 3.960 0.001 0.000 0.233 18 G HA3 -0.381 3.580 3.960 0.001 0.000 0.233 18 G C 1.313 175.873 174.900 -0.567 0.000 1.006 18 G CA 0.633 45.054 45.100 -1.131 0.000 0.620 18 G HN 0.713 nan 8.290 nan 0.000 0.511 19 S N 0.664 116.099 115.700 -0.441 0.000 2.474 19 S HA 0.388 4.858 4.470 0.001 0.000 0.235 19 S C 2.316 176.751 174.600 -0.276 0.000 0.997 19 S CA 1.360 59.416 58.200 -0.240 0.000 0.949 19 S CB -0.150 62.967 63.200 -0.137 0.000 0.766 19 S HN 1.768 nan 8.310 nan 0.000 0.517 20 A N 0.677 123.205 122.820 -0.486 0.000 2.206 20 A HA 0.322 4.642 4.320 0.001 0.000 0.211 20 A C 1.817 179.089 177.584 -0.521 0.000 1.158 20 A CA 0.428 51.803 52.037 -1.103 0.000 0.761 20 A CB -0.588 17.567 19.000 -1.409 0.000 0.801 20 A HN 0.542 nan 8.150 nan 0.000 0.473 21 I N -0.303 120.157 120.570 -0.182 0.000 3.251 21 I HA 0.028 4.198 4.170 0.001 0.000 0.277 21 I C 1.069 177.180 176.117 -0.010 0.000 1.268 21 I CA 0.020 61.292 61.300 -0.047 0.000 1.449 21 I CB -0.247 37.752 38.000 -0.002 0.000 1.083 21 I HN 0.182 nan 8.210 nan 0.000 0.464 22 R N 0.581 121.084 120.500 0.005 0.000 2.738 22 R HA 0.211 4.551 4.340 0.001 0.000 0.268 22 R C 0.785 177.173 176.300 0.147 0.000 1.062 22 R CA 0.266 56.411 56.100 0.075 0.000 1.158 22 R CB 0.177 30.533 30.300 0.092 0.000 1.046 22 R HN 0.342 nan 8.270 nan 0.000 0.493 23 S N 0.569 116.351 115.700 0.138 0.000 2.560 23 S HA -0.009 4.461 4.470 0.001 0.000 0.284 23 S C 0.024 174.832 174.600 0.346 0.000 1.327 23 S CA -0.307 57.986 58.200 0.155 0.000 1.055 23 S CB 0.274 63.571 63.200 0.161 0.000 0.868 23 S HN 0.903 nan 8.310 nan 0.000 0.506 24 H N -1.290 117.956 119.070 0.294 0.000 2.958 24 H HA -0.173 4.383 4.556 0.001 0.000 0.274 24 H C 0.230 175.754 175.328 0.327 0.000 1.184 24 H CA 1.172 57.449 56.048 0.383 0.000 1.143 24 H CB -1.989 27.982 29.762 0.350 0.000 1.297 24 H HN 0.844 nan 8.280 nan 0.000 0.356 25 W N 1.180 122.615 121.300 0.225 0.000 2.335 25 W HA -0.174 4.486 4.660 0.001 0.000 0.311 25 W C 2.363 178.973 176.519 0.152 0.000 1.213 25 W CA 2.710 60.142 57.345 0.144 0.000 1.274 25 W CB -0.610 28.928 29.460 0.129 0.000 1.148 25 W HN 0.308 nan 8.180 nan 0.000 0.498 26 A N -1.080 121.883 122.820 0.238 0.000 1.969 26 A HA -0.213 4.107 4.320 0.001 0.000 0.218 26 A C 1.851 179.518 177.584 0.138 0.000 1.169 26 A CA 1.614 53.728 52.037 0.128 0.000 0.635 26 A CB -1.440 17.772 19.000 0.353 0.000 0.810 26 A HN 0.560 nan 8.150 nan 0.000 0.445 27 Y N 0.353 120.718 120.300 0.108 0.000 2.263 27 Y HA -0.041 4.509 4.550 0.001 0.000 0.292 27 Y C 2.388 178.267 175.900 -0.036 0.000 1.130 27 Y CA 1.468 59.620 58.100 0.086 0.000 1.179 27 Y CB -0.304 38.279 38.460 0.204 0.000 0.998 27 Y HN 0.241 nan 8.280 nan 0.000 0.532 28 R N -0.174 120.210 120.500 -0.193 0.000 2.075 28 R HA -0.107 4.234 4.340 0.001 0.000 0.232 28 R C 1.802 177.811 176.300 -0.484 0.000 1.126 28 R CA 1.447 57.338 56.100 -0.348 0.000 0.963 28 R CB -0.192 30.002 30.300 -0.176 0.000 0.858 28 R HN 0.394 nan 8.270 nan 0.000 0.435 29 N N -0.620 117.650 118.700 -0.718 0.000 2.395 29 N HA -0.014 4.726 4.740 0.001 0.000 0.175 29 N C 0.432 175.195 175.510 -1.244 0.000 1.029 29 N CA 0.963 53.341 53.050 -1.119 0.000 0.897 29 N CB 0.411 37.850 38.487 -1.747 0.000 0.991 29 N HN 0.135 nan 8.380 nan 0.000 0.441 30 F N -0.952 118.806 119.950 -0.321 0.000 2.838 30 F HA 0.366 4.894 4.527 0.001 0.000 0.329 30 F C 1.408 177.130 175.800 -0.130 0.000 1.116 30 F CA -0.399 57.474 58.000 -0.211 0.000 1.155 30 F CB 0.156 39.032 39.000 -0.206 0.000 1.106 30 F HN -0.115 nan 8.300 nan 0.000 0.538 31 G N 1.545 110.301 108.800 -0.074 0.000 2.203 31 G HA2 -0.282 3.679 3.960 0.001 0.000 0.263 31 G HA3 -0.282 3.679 3.960 0.001 0.000 0.263 31 G C 0.050 175.095 174.900 0.242 0.000 1.012 31 G CA -0.010 45.073 45.100 -0.029 0.000 0.749 31 G HN 0.190 nan 8.290 nan 0.000 0.512 32 I N 0.448 121.199 120.570 0.302 0.000 2.312 32 I HA 0.401 4.572 4.170 0.001 0.000 0.291 32 I C 0.569 176.882 176.117 0.326 0.000 1.031 32 I CA -1.148 60.315 61.300 0.273 0.000 1.293 32 I CB 0.949 39.077 38.000 0.214 0.000 1.403 32 I HN 0.091 nan 8.210 nan 0.000 0.484 33 L N 6.434 127.755 121.223 0.163 0.000 2.334 33 L HA 0.743 5.083 4.340 0.001 0.000 0.277 33 L C 0.698 177.523 176.870 -0.076 0.000 1.075 33 L CA 0.856 55.632 54.840 -0.106 0.000 0.804 33 L CB 1.187 43.128 42.059 -0.197 0.000 1.174 33 L HN 0.897 nan 8.230 nan 0.000 0.438 34 G N 3.502 112.166 108.800 -0.226 0.000 2.645 34 G HA2 -0.242 3.719 3.960 0.001 0.000 0.239 34 G HA3 -0.242 3.719 3.960 0.001 0.000 0.239 34 G C -0.767 174.295 174.900 0.270 0.000 1.331 34 G CA -0.312 44.717 45.100 -0.120 0.000 0.890 34 G HN 0.777 nan 8.290 nan 0.000 0.572 35 D N 0.904 121.501 120.400 0.328 0.000 2.648 35 D HA 0.428 5.068 4.640 0.001 0.000 0.229 35 D C 0.858 177.269 176.300 0.185 0.000 1.119 35 D CA 1.678 55.835 54.000 0.262 0.000 0.850 35 D CB 0.576 41.519 40.800 0.239 0.000 1.169 35 D HN 1.305 nan 8.370 nan 0.000 0.489 36 S N 1.129 116.916 115.700 0.145 0.000 2.547 36 S HA 0.589 5.060 4.470 0.001 0.000 0.270 36 S C -1.471 173.206 174.600 0.128 0.000 1.150 36 S CA -1.154 57.132 58.200 0.144 0.000 0.850 36 S CB 1.538 64.856 63.200 0.196 0.000 1.118 36 S HN 0.275 nan 8.310 nan 0.000 0.461 37 L N 1.778 123.079 121.223 0.129 0.000 2.381 37 L HA 0.839 5.179 4.340 0.001 0.000 0.274 37 L C -1.629 175.341 176.870 0.168 0.000 0.988 37 L CA -0.512 54.415 54.840 0.145 0.000 0.824 37 L CB 1.733 43.859 42.059 0.112 0.000 1.263 37 L HN 0.716 nan 8.230 nan 0.000 0.410 38 V N 5.913 125.980 119.914 0.255 0.000 2.407 38 V HA 0.552 4.672 4.120 0.001 0.000 0.291 38 V C -0.512 175.777 176.094 0.324 0.000 1.018 38 V CA -0.637 61.822 62.300 0.265 0.000 0.842 38 V CB 1.883 33.946 31.823 0.400 0.000 0.996 38 V HN 0.530 nan 8.190 nan 0.000 0.426 39 V N 6.783 126.796 119.914 0.165 0.000 2.398 39 V HA 0.709 4.830 4.120 0.001 0.000 0.286 39 V C -0.408 175.754 176.094 0.113 0.000 1.026 39 V CA -0.420 61.857 62.300 -0.038 0.000 0.868 39 V CB 1.110 32.814 31.823 -0.198 0.000 0.982 39 V HN 0.813 nan 8.190 nan 0.000 0.443 40 F N 2.217 122.116 119.950 -0.085 0.000 2.711 40 F HA 0.818 5.345 4.527 0.001 0.000 0.313 40 F C -0.783 175.036 175.800 0.031 0.000 1.141 40 F CA -1.520 56.481 58.000 0.002 0.000 0.941 40 F CB 1.817 40.880 39.000 0.106 0.000 1.349 40 F HN 0.402 nan 8.300 nan 0.000 0.464 41 R N 0.627 121.247 120.500 0.200 0.000 2.670 41 R HA 0.820 5.160 4.340 0.001 0.000 0.289 41 R C -0.638 175.826 176.300 0.273 0.000 0.965 41 R CA -0.393 55.770 56.100 0.104 0.000 0.899 41 R CB 1.866 32.187 30.300 0.035 0.000 1.173 41 R HN 1.345 nan 8.270 nan 0.000 0.456 42 G N 2.246 111.205 108.800 0.266 0.000 2.348 42 G HA2 0.138 4.098 3.960 0.001 0.000 0.296 42 G HA3 0.138 4.098 3.960 0.001 0.000 0.296 42 G C -1.534 173.539 174.900 0.288 0.000 1.258 42 G CA -0.853 44.423 45.100 0.292 0.000 0.868 42 G HN 0.457 nan 8.290 nan 0.000 0.488 43 K N -1.393 119.162 120.400 0.258 0.000 2.102 43 K HA 0.585 4.906 4.320 0.001 0.000 0.244 43 K C -0.856 175.934 176.600 0.317 0.000 1.021 43 K CA -0.308 56.109 56.287 0.218 0.000 0.913 43 K CB 1.634 34.214 32.500 0.134 0.000 1.062 43 K HN 0.550 nan 8.250 nan 0.000 0.485 44 C N 1.989 121.435 119.300 0.243 0.000 2.432 44 C HA 0.481 4.941 4.460 0.001 0.000 0.334 44 C C -1.603 173.466 174.990 0.132 0.000 1.155 44 C CA -0.521 58.661 59.018 0.274 0.000 1.335 44 C CB -0.323 27.640 27.740 0.371 0.000 1.964 44 C HN 0.831 nan 8.230 nan 0.000 0.444 45 N N 4.780 123.512 118.700 0.053 0.000 2.701 45 N HA 0.291 5.032 4.740 0.001 0.000 0.258 45 N C -1.252 174.208 175.510 -0.083 0.000 1.262 45 N CA -0.198 52.851 53.050 -0.002 0.000 0.780 45 N CB 1.529 40.016 38.487 -0.001 0.000 1.380 45 N HN 0.487 nan 8.380 nan 0.000 0.548 46 V N 3.910 123.770 119.914 -0.089 0.000 2.427 46 V HA 0.210 4.330 4.120 0.001 0.000 0.268 46 V C 0.731 176.755 176.094 -0.116 0.000 1.046 46 V CA -0.395 61.805 62.300 -0.167 0.000 0.970 46 V CB 0.189 31.932 31.823 -0.132 0.000 1.001 46 V HN 0.363 nan 8.190 nan 0.000 0.476 47 K N 3.517 123.835 120.400 -0.137 0.000 2.412 47 K HA 0.145 4.465 4.320 0.001 0.000 0.281 47 K C 1.084 177.636 176.600 -0.079 0.000 1.027 47 K CA -0.398 55.833 56.287 -0.093 0.000 0.989 47 K CB 1.066 33.508 32.500 -0.096 0.000 0.935 47 K HN 0.443 nan 8.250 nan 0.000 0.475 48 V N 3.064 122.946 119.914 -0.053 0.000 2.527 48 V HA -0.298 3.823 4.120 0.001 0.000 0.255 48 V C 1.786 177.853 176.094 -0.044 0.000 1.081 48 V CA 1.881 64.156 62.300 -0.041 0.000 1.092 48 V CB -0.780 31.026 31.823 -0.028 0.000 0.673 48 V HN 0.768 nan 8.190 nan 0.000 0.470 49 E N 0.065 120.236 120.200 -0.049 0.000 2.058 49 E HA -0.200 4.150 4.350 0.001 0.000 0.194 49 E C 1.946 178.511 176.600 -0.057 0.000 0.997 49 E CA 1.364 57.736 56.400 -0.047 0.000 0.801 49 E CB -0.145 29.526 29.700 -0.048 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.450 50 E N 0.026 120.176 120.200 -0.085 0.000 2.465 50 E HA 0.080 4.431 4.350 0.001 0.000 0.191 50 E C 0.136 176.679 176.600 -0.095 0.000 1.053 50 E CA 0.036 56.373 56.400 -0.105 0.000 0.869 50 E CB 0.128 29.724 29.700 -0.173 0.000 0.977 50 E HN 0.351 nan 8.360 nan 0.000 0.483 51 M N 1.073 120.632 119.600 -0.068 0.000 2.246 51 M HA -0.006 4.474 4.480 0.001 0.000 0.350 51 M C 1.239 177.523 176.300 -0.026 0.000 1.406 51 M CA -0.064 55.209 55.300 -0.044 0.000 1.089 51 M CB 1.198 33.780 32.600 -0.030 0.000 1.782 51 M HN -0.180 nan 8.290 nan 0.000 0.457 52 V N 0.753 120.659 119.914 -0.013 0.000 2.685 52 V HA -0.049 4.072 4.120 0.001 0.000 0.244 52 V C 0.800 176.896 176.094 0.003 0.000 1.054 52 V CA 0.937 63.235 62.300 -0.003 0.000 1.076 52 V CB -0.138 31.689 31.823 0.007 0.000 0.725 52 V HN 0.758 nan 8.190 nan 0.000 0.467 53 D N 1.116 121.522 120.400 0.010 0.000 2.342 53 D HA 0.055 4.696 4.640 0.001 0.000 0.260 53 D C 1.125 177.429 176.300 0.006 0.000 1.278 53 D CA 0.025 54.032 54.000 0.011 0.000 0.910 53 D CB 0.965 41.776 40.800 0.018 0.000 1.079 53 D HN 0.012 nan 8.370 nan 0.000 0.496 54 I N 3.253 123.825 120.570 0.004 0.000 2.361 54 I HA -0.212 3.959 4.170 0.001 0.000 0.251 54 I C 2.096 178.215 176.117 0.003 0.000 1.133 54 I CA 0.965 62.266 61.300 0.002 0.000 1.413 54 I CB -0.625 37.376 38.000 0.001 0.000 1.073 54 I HN 0.594 nan 8.210 nan 0.000 0.424 55 E N 0.831 121.034 120.200 0.006 0.000 2.106 55 E HA -0.222 4.129 4.350 0.001 0.000 0.192 55 E C 1.631 178.235 176.600 0.007 0.000 0.984 55 E CA 1.142 57.546 56.400 0.007 0.000 0.806 55 E CB 0.186 29.892 29.700 0.009 0.000 0.750 55 E HN 0.381 nan 8.360 nan 0.000 0.458 56 D N 0.657 121.061 120.400 0.008 0.000 2.117 56 D HA -0.167 4.473 4.640 0.001 0.000 0.197 56 D C 2.112 178.414 176.300 0.003 0.000 0.987 56 D CA 0.787 54.791 54.000 0.008 0.000 0.829 56 D CB -0.190 40.616 40.800 0.010 0.000 0.961 56 D HN 0.276 nan 8.370 nan 0.000 0.460 57 L N 0.385 121.608 121.223 0.000 0.000 2.131 57 L HA -0.156 4.184 4.340 0.001 0.000 0.210 57 L C 2.618 179.488 176.870 -0.001 0.000 1.092 57 L CA 1.026 55.864 54.840 -0.003 0.000 0.759 57 L CB -0.158 41.898 42.059 -0.005 0.000 0.903 57 L HN -0.027 nan 8.230 nan 0.000 0.435 58 R N 0.072 120.573 120.500 0.001 0.000 2.061 58 R HA -0.078 4.263 4.340 0.001 0.000 0.230 58 R C 1.939 178.240 176.300 0.002 0.000 1.140 58 R CA 1.072 57.173 56.100 0.001 0.000 0.940 58 R CB -0.362 29.939 30.300 0.002 0.000 0.839 58 R HN 0.248 nan 8.270 nan 0.000 0.429 59 L N 1.403 122.629 121.223 0.004 0.000 2.749 59 L HA 0.041 4.382 4.340 0.001 0.000 0.245 59 L C 0.954 177.826 176.870 0.003 0.000 1.156 59 L CA 0.227 55.070 54.840 0.004 0.000 0.890 59 L CB -0.463 41.600 42.059 0.007 0.000 1.036 59 L HN 0.342 nan 8.230 nan 0.000 0.441 60 R N 1.043 121.544 120.500 0.001 0.000 3.804 60 R HA -0.218 4.122 4.340 0.001 0.000 0.286 60 R C 0.088 176.389 176.300 0.001 0.000 1.192 60 R CA 0.659 56.759 56.100 -0.000 0.000 0.801 60 R CB -0.960 29.339 30.300 -0.001 0.000 1.180 60 R HN 0.367 nan 8.270 nan 0.000 0.509 61 K N 0.866 121.269 120.400 0.003 0.000 2.336 61 K HA 0.022 4.342 4.320 0.001 0.000 0.262 61 K C 0.036 176.639 176.600 0.004 0.000 0.992 61 K CA 0.438 56.729 56.287 0.006 0.000 0.927 61 K CB 0.305 32.811 32.500 0.010 0.000 0.956 61 K HN 0.228 nan 8.250 nan 0.000 0.495 62 E N 1.324 121.528 120.200 0.007 0.000 2.207 62 E HA 0.329 4.679 4.350 0.001 0.000 0.270 62 E C -0.708 175.901 176.600 0.015 0.000 0.927 62 E CA -0.739 55.665 56.400 0.007 0.000 0.799 62 E CB 1.365 31.068 29.700 0.006 0.000 1.172 62 E HN 0.231 nan 8.360 nan 0.000 0.404 63 I N 3.797 124.378 120.570 0.018 0.000 2.495 63 I HA 0.235 4.406 4.170 0.001 0.000 0.277 63 I C -0.443 175.701 176.117 0.046 0.000 1.045 63 I CA -0.515 60.808 61.300 0.038 0.000 1.135 63 I CB 0.478 38.508 38.000 0.050 0.000 1.241 63 I HN 0.537 nan 8.210 nan 0.000 0.469 64 K N 3.861 124.289 120.400 0.048 0.000 2.536 64 K HA 0.949 5.270 4.320 0.001 0.000 0.269 64 K C -0.745 175.887 176.600 0.053 0.000 0.965 64 K CA -1.038 55.281 56.287 0.053 0.000 0.860 64 K CB 3.355 35.875 32.500 0.032 0.000 1.423 64 K HN 0.470 nan 8.250 nan 0.000 0.438 65 G N 0.484 109.323 108.800 0.064 0.000 2.616 65 G HA2 0.232 4.192 3.960 0.001 0.000 0.294 65 G HA3 0.232 4.192 3.960 0.001 0.000 0.294 65 G C -1.029 173.906 174.900 0.058 0.000 1.489 65 G CA -0.580 44.548 45.100 0.047 0.000 0.836 65 G HN 0.553 nan 8.290 nan 0.000 0.527 66 D N -0.525 119.897 120.400 0.037 0.000 2.327 66 D HA 0.087 4.728 4.640 0.001 0.000 0.205 66 D C -0.347 175.980 176.300 0.046 0.000 0.989 66 D CA 0.927 54.953 54.000 0.044 0.000 0.873 66 D CB 0.977 41.794 40.800 0.029 0.000 0.955 66 D HN 0.341 nan 8.370 nan 0.000 0.515 67 D N 0.324 120.737 120.400 0.020 0.000 2.479 67 D HA 0.294 4.935 4.640 0.001 0.000 0.246 67 D C -1.088 175.181 176.300 -0.051 0.000 1.336 67 D CA -0.188 53.814 54.000 0.003 0.000 0.967 67 D CB 0.931 41.726 40.800 -0.008 0.000 1.275 67 D HN -0.208 nan 8.370 nan 0.000 0.577 68 M N 2.472 122.016 119.600 -0.094 0.000 2.518 68 M HA 0.430 4.910 4.480 0.001 0.000 0.300 68 M C -1.069 174.947 176.300 -0.474 0.000 1.175 68 M CA -1.132 53.994 55.300 -0.289 0.000 0.890 68 M CB 2.549 34.913 32.600 -0.393 0.000 1.710 68 M HN 0.022 nan 8.290 nan 0.000 0.453 69 V N 3.635 123.274 119.914 -0.458 0.000 2.407 69 V HA 0.341 4.461 4.120 0.001 0.000 0.278 69 V C -0.321 175.338 176.094 -0.725 0.000 1.037 69 V CA -0.511 61.502 62.300 -0.479 0.000 0.900 69 V CB 1.025 32.684 31.823 -0.272 0.000 0.983 69 V HN 0.675 nan 8.190 nan 0.000 0.459 70 H N 4.119 122.776 119.070 -0.687 0.000 2.492 70 H HA 0.508 5.064 4.556 0.001 0.000 0.345 70 H C -1.471 173.342 175.328 -0.858 0.000 1.136 70 H CA -0.375 55.186 56.048 -0.812 0.000 1.202 70 H CB 1.772 30.740 29.762 -1.323 0.000 1.524 70 H HN 0.557 nan 8.280 nan 0.000 0.506 71 Y N 1.904 121.982 120.300 -0.370 0.000 2.326 71 Y HA 0.288 4.839 4.550 0.001 0.000 0.329 71 Y C -0.406 175.438 175.900 -0.093 0.000 0.973 71 Y CA -0.775 57.214 58.100 -0.187 0.000 1.162 71 Y CB 1.107 39.454 38.460 -0.189 0.000 1.147 71 Y HN 0.378 nan 8.280 nan 0.000 0.456 72 I N 4.959 125.672 120.570 0.238 0.000 2.354 72 I HA 0.288 4.458 4.170 0.001 0.000 0.286 72 I C -0.980 175.270 176.117 0.221 0.000 1.007 72 I CA -0.600 60.840 61.300 0.235 0.000 1.167 72 I CB 1.237 39.410 38.000 0.288 0.000 1.320 72 I HN 0.416 nan 8.210 nan 0.000 0.458 73 L N 7.051 128.339 121.223 0.109 0.000 2.317 73 L HA 0.640 4.980 4.340 0.001 0.000 0.281 73 L C -0.422 176.434 176.870 -0.024 0.000 1.024 73 L CA -0.048 54.817 54.840 0.040 0.000 0.810 73 L CB 1.341 43.379 42.059 -0.035 0.000 1.240 73 L HN 0.675 nan 8.230 nan 0.000 0.427 74 E N 4.793 124.961 120.200 -0.054 0.000 2.260 74 E HA 0.558 4.909 4.350 0.001 0.000 0.266 74 E C -1.963 174.442 176.600 -0.325 0.000 0.887 74 E CA -0.528 55.752 56.400 -0.201 0.000 0.777 74 E CB 1.265 30.885 29.700 -0.134 0.000 1.205 74 E HN 0.701 nan 8.360 nan 0.000 0.414 75 L N 4.811 125.711 121.223 -0.540 0.000 2.356 75 L HA 0.461 4.801 4.340 0.001 0.000 0.277 75 L C -0.855 175.662 176.870 -0.589 0.000 0.996 75 L CA -0.852 53.581 54.840 -0.677 0.000 0.822 75 L CB 1.291 42.552 42.059 -1.331 0.000 1.256 75 L HN 0.651 nan 8.230 nan 0.000 0.413 76 F N 2.291 122.180 119.950 -0.103 0.000 2.573 76 F HA 0.247 4.774 4.527 0.000 0.000 0.349 76 F C -0.264 175.766 175.800 0.383 0.000 1.213 76 F CA -0.357 57.694 58.000 0.086 0.000 1.300 76 F CB -0.172 38.867 39.000 0.066 0.000 1.661 76 F HN 0.346 nan 8.300 nan 0.000 0.616 77 W N -0.711 120.649 121.300 0.100 0.000 3.075 77 W HA 0.306 4.967 4.660 0.001 0.000 0.334 77 W C 0.352 176.955 176.519 0.141 0.000 1.288 77 W CA -1.903 55.508 57.345 0.110 0.000 1.095 77 W CB -0.325 29.181 29.460 0.076 0.000 1.564 77 W HN 0.082 nan 8.180 nan 0.000 0.629 78 H N 2.270 121.501 119.070 0.269 0.000 3.107 78 H HA 0.033 4.589 4.556 0.001 0.000 0.301 78 H C -1.763 173.642 175.328 0.129 0.000 0.981 78 H CA -1.081 55.059 56.048 0.153 0.000 1.443 78 H CB 0.680 30.506 29.762 0.106 0.000 1.479 78 H HN -0.351 nan 8.280 nan 0.000 0.564 79 P HA -0.014 nan 4.420 nan 0.000 0.264 79 P C -0.947 176.227 177.300 -0.209 0.000 1.537 79 P CA 0.359 63.436 63.100 -0.038 0.000 1.189 79 P CB -0.015 31.694 31.700 0.013 0.000 1.687 80 D N 2.636 122.922 120.400 -0.189 0.000 2.344 80 D HA 0.094 4.734 4.640 0.001 0.000 0.239 80 D C 1.299 177.549 176.300 -0.083 0.000 1.064 80 D CA -0.585 53.298 54.000 -0.196 0.000 0.829 80 D CB 1.232 41.925 40.800 -0.179 0.000 1.129 80 D HN 0.003 nan 8.370 nan 0.000 0.506 81 I N 2.660 123.189 120.570 -0.069 0.000 2.264 81 I HA -0.204 3.966 4.170 0.001 0.000 0.248 81 I C 1.987 178.090 176.117 -0.024 0.000 1.111 81 I CA 1.125 62.401 61.300 -0.040 0.000 1.382 81 I CB -0.648 37.334 38.000 -0.030 0.000 1.060 81 I HN 0.383 nan 8.210 nan 0.000 0.418 82 L N -0.362 120.849 121.223 -0.019 0.000 2.046 82 L HA -0.140 4.200 4.340 0.001 0.000 0.208 82 L C 2.556 179.433 176.870 0.012 0.000 1.077 82 L CA 1.090 55.929 54.840 -0.002 0.000 0.747 82 L CB -0.602 41.459 42.059 0.003 0.000 0.896 82 L HN 0.369 nan 8.230 nan 0.000 0.432 83 L N 0.153 121.388 121.223 0.020 0.000 2.046 83 L HA -0.118 4.223 4.340 0.001 0.000 0.208 83 L C 2.605 179.496 176.870 0.034 0.000 1.077 83 L CA 2.003 56.879 54.840 0.059 0.000 0.747 83 L CB -0.795 41.329 42.059 0.108 0.000 0.896 83 L HN 0.133 nan 8.230 nan 0.000 0.432 84 A N -1.452 121.366 122.820 -0.003 0.000 1.877 84 A HA -0.238 4.082 4.320 0.001 0.000 0.216 84 A C 2.541 180.111 177.584 -0.024 0.000 1.186 84 A CA 2.037 54.054 52.037 -0.033 0.000 0.620 84 A CB -1.209 17.763 19.000 -0.047 0.000 0.822 84 A HN 0.541 nan 8.150 nan 0.000 0.443 85 S N -0.637 115.056 115.700 -0.012 0.000 2.383 85 S HA -0.110 4.361 4.470 0.001 0.000 0.227 85 S C 2.244 176.843 174.600 -0.002 0.000 1.026 85 S CA 1.810 60.005 58.200 -0.008 0.000 0.981 85 S CB -0.376 62.822 63.200 -0.003 0.000 0.818 85 S HN 0.576 nan 8.310 nan 0.000 0.472 86 S N 1.414 117.120 115.700 0.010 0.000 2.355 86 S HA -0.006 4.465 4.470 0.001 0.000 0.222 86 S C 1.699 176.309 174.600 0.017 0.000 1.031 86 S CA 1.079 59.290 58.200 0.019 0.000 0.993 86 S CB -0.547 62.674 63.200 0.036 0.000 0.859 86 S HN 0.396 nan 8.310 nan 0.000 0.453 87 L N 2.188 123.422 121.223 0.019 0.000 2.017 87 L HA -0.104 4.236 4.340 0.001 0.000 0.208 87 L C 2.522 179.376 176.870 -0.026 0.000 1.073 87 L CA 1.770 56.615 54.840 0.008 0.000 0.745 87 L CB -1.021 41.033 42.059 -0.009 0.000 0.894 87 L HN 0.348 nan 8.230 nan 0.000 0.432 88 Q N -0.426 119.352 119.800 -0.037 0.000 2.045 88 Q HA -0.290 4.051 4.340 0.001 0.000 0.206 88 Q C 2.161 178.133 176.000 -0.046 0.000 0.991 88 Q CA 2.225 57.997 55.803 -0.052 0.000 0.851 88 Q CB -0.076 28.636 28.738 -0.044 0.000 0.911 88 Q HN 0.488 nan 8.270 nan 0.000 0.418 89 K N 0.063 120.447 120.400 -0.026 0.000 2.211 89 K HA -0.128 4.192 4.320 0.001 0.000 0.203 89 K C 2.057 178.646 176.600 -0.018 0.000 1.050 89 K CA 0.745 57.020 56.287 -0.020 0.000 0.945 89 K CB -0.080 32.415 32.500 -0.008 0.000 0.732 89 K HN 0.170 nan 8.250 nan 0.000 0.451 90 L N 1.165 122.380 121.223 -0.012 0.000 2.027 90 L HA -0.110 4.231 4.340 0.001 0.000 0.206 90 L C 1.724 178.580 176.870 -0.024 0.000 1.074 90 L CA 1.506 56.342 54.840 -0.006 0.000 0.745 90 L CB -0.297 41.769 42.059 0.011 0.000 0.898 90 L HN 0.100 nan 8.230 nan 0.000 0.433 91 L N -0.885 120.311 121.223 -0.045 0.000 2.012 91 L HA -0.245 4.096 4.340 0.001 0.000 0.210 91 L C 2.553 179.365 176.870 -0.097 0.000 1.073 91 L CA 0.992 55.783 54.840 -0.082 0.000 0.748 91 L CB -0.709 41.280 42.059 -0.116 0.000 0.891 91 L HN 0.276 nan 8.230 nan 0.000 0.431 92 I N 0.387 120.904 120.570 -0.087 0.000 2.208 92 I HA -0.270 3.900 4.170 0.001 0.000 0.245 92 I C 2.858 178.950 176.117 -0.042 0.000 1.097 92 I CA 1.693 62.945 61.300 -0.080 0.000 1.363 92 I CB -1.455 36.507 38.000 -0.063 0.000 1.051 92 I HN 0.200 nan 8.210 nan 0.000 0.413 93 A N 0.623 123.429 122.820 -0.024 0.000 1.933 93 A HA -0.250 4.070 4.320 0.001 0.000 0.218 93 A C 2.436 180.024 177.584 0.005 0.000 1.175 93 A CA 1.901 53.935 52.037 -0.004 0.000 0.628 93 A CB -0.554 18.446 19.000 -0.000 0.000 0.814 93 A HN 0.319 nan 8.150 nan 0.000 0.444 94 R N 0.110 120.605 120.500 -0.007 0.000 2.075 94 R HA 0.012 4.352 4.340 0.001 0.000 0.232 94 R C 1.842 178.153 176.300 0.019 0.000 1.126 94 R CA 1.570 57.672 56.100 0.003 0.000 0.963 94 R CB -0.768 29.521 30.300 -0.018 0.000 0.858 94 R HN 0.508 nan 8.270 nan 0.000 0.435 95 L N -0.411 120.809 121.223 -0.006 0.000 2.083 95 L HA -0.134 4.206 4.340 0.001 0.000 0.209 95 L C 2.242 179.169 176.870 0.096 0.000 1.083 95 L CA 0.949 55.815 54.840 0.042 0.000 0.752 95 L CB -0.473 41.580 42.059 -0.011 0.000 0.899 95 L HN 0.040 nan 8.230 nan 0.000 0.433 96 V N -0.168 119.781 119.914 0.058 0.000 2.427 96 V HA -0.269 3.851 4.120 0.001 0.000 0.248 96 V C 2.448 178.616 176.094 0.123 0.000 1.051 96 V CA 1.859 64.204 62.300 0.074 0.000 1.048 96 V CB -0.386 31.462 31.823 0.041 0.000 0.666 96 V HN 0.481 nan 8.190 nan 0.000 0.456 97 E N -0.149 120.120 120.200 0.115 0.000 2.107 97 E HA -0.212 4.139 4.350 0.001 0.000 0.191 97 E C 2.152 178.887 176.600 0.226 0.000 0.982 97 E CA 0.956 57.452 56.400 0.160 0.000 0.809 97 E CB -0.063 29.705 29.700 0.113 0.000 0.756 97 E HN 0.437 nan 8.360 nan 0.000 0.459 98 L N 1.008 122.350 121.223 0.197 0.000 2.042 98 L HA -0.164 4.177 4.340 0.001 0.000 0.210 98 L C 2.016 179.123 176.870 0.394 0.000 1.076 98 L CA 1.554 56.547 54.840 0.254 0.000 0.749 98 L CB -0.447 41.737 42.059 0.208 0.000 0.893 98 L HN 0.218 nan 8.230 nan 0.000 0.432 99 L N -1.674 119.754 121.223 0.341 0.000 2.127 99 L HA -0.282 4.058 4.340 0.001 0.000 0.211 99 L C 2.447 179.552 176.870 0.392 0.000 1.089 99 L CA 1.621 56.646 54.840 0.308 0.000 0.757 99 L CB -0.722 41.424 42.059 0.146 0.000 0.899 99 L HN 0.591 nan 8.230 nan 0.000 0.434 100 W N 1.002 122.394 121.300 0.153 0.000 2.425 100 W HA -0.199 4.462 4.660 0.001 0.000 0.277 100 W C 2.063 178.656 176.519 0.124 0.000 1.231 100 W CA 0.891 58.304 57.345 0.112 0.000 1.248 100 W CB -0.072 29.430 29.460 0.071 0.000 1.117 100 W HN 0.293 nan 8.180 nan 0.000 0.568 101 N N -0.256 118.494 118.700 0.084 0.000 2.512 101 N HA -0.194 4.546 4.740 0.001 0.000 0.183 101 N C 0.284 175.675 175.510 -0.197 0.000 1.073 101 N CA 0.794 53.764 53.050 -0.133 0.000 0.911 101 N CB -0.317 38.136 38.487 -0.056 0.000 0.964 101 N HN 0.172 nan 8.380 nan 0.000 0.447 102 Y N -0.541 119.711 120.300 -0.081 0.000 2.507 102 Y HA 0.297 4.847 4.550 0.001 0.000 0.254 102 Y C 1.573 177.408 175.900 -0.109 0.000 1.171 102 Y CA 0.282 58.347 58.100 -0.058 0.000 1.238 102 Y CB 0.500 38.975 38.460 0.024 0.000 1.148 102 Y HN 0.057 nan 8.280 nan 0.000 0.525 103 G N 0.723 109.450 108.800 -0.121 0.000 2.148 103 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 103 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 103 G C -0.230 174.752 174.900 0.137 0.000 0.981 103 G CA 0.041 45.032 45.100 -0.183 0.000 0.670 103 G HN 0.190 nan 8.290 nan 0.000 0.528 104 I N 0.829 121.558 120.570 0.265 0.000 2.353 104 I HA 0.351 4.522 4.170 0.001 0.000 0.293 104 I C 0.463 176.813 176.117 0.388 0.000 0.992 104 I CA -0.636 60.825 61.300 0.268 0.000 1.268 104 I CB 1.562 39.641 38.000 0.132 0.000 1.387 104 I HN 0.132 nan 8.210 nan 0.000 0.478 105 E N 5.749 126.102 120.200 0.254 0.000 1.932 105 E HA 0.499 4.850 4.350 0.001 0.000 0.259 105 E C -0.460 176.178 176.600 0.063 0.000 1.099 105 E CA -0.420 56.055 56.400 0.124 0.000 0.970 105 E CB 0.616 30.346 29.700 0.050 0.000 1.143 105 E HN 0.676 nan 8.360 nan 0.000 0.441 106 A N 2.206 125.069 122.820 0.072 0.000 2.295 106 A HA 0.665 4.986 4.320 0.001 0.000 0.318 106 A C 0.014 177.615 177.584 0.029 0.000 1.134 106 A CA -0.562 51.507 52.037 0.054 0.000 0.827 106 A CB 0.996 20.030 19.000 0.056 0.000 1.136 106 A HN 0.471 nan 8.150 nan 0.000 0.493 107 S N 0.589 116.322 115.700 0.054 0.000 2.595 107 S HA 0.776 5.247 4.470 0.001 0.000 0.281 107 S C -0.600 174.050 174.600 0.083 0.000 1.117 107 S CA -0.902 57.320 58.200 0.037 0.000 0.873 107 S CB 1.659 64.865 63.200 0.010 0.000 1.108 107 S HN 0.903 nan 8.310 nan 0.000 0.477 108 R N 0.183 120.715 120.500 0.053 0.000 2.589 108 R HA 0.577 4.917 4.340 0.001 0.000 0.293 108 R C -0.998 175.342 176.300 0.068 0.000 0.963 108 R CA -0.723 55.420 56.100 0.071 0.000 0.905 108 R CB 1.127 31.446 30.300 0.032 0.000 1.144 108 R HN 0.786 nan 8.270 nan 0.000 0.459 109 R N 3.086 123.654 120.500 0.113 0.000 2.513 109 R HA 0.249 4.590 4.340 0.001 0.000 0.283 109 R C 0.190 176.534 176.300 0.073 0.000 1.535 109 R CA 0.172 56.318 56.100 0.077 0.000 1.315 109 R CB 1.614 31.974 30.300 0.099 0.000 1.163 109 R HN 1.074 nan 8.270 nan 0.000 0.573 110 G N 2.683 111.505 108.800 0.036 0.000 2.675 110 G HA2 -0.424 3.537 3.960 0.001 0.000 0.312 110 G HA3 -0.424 3.537 3.960 0.001 0.000 0.312 110 G C 0.415 175.327 174.900 0.020 0.000 1.186 110 G CA 0.668 45.783 45.100 0.025 0.000 0.965 110 G HN 0.666 nan 8.290 nan 0.000 0.548 111 D N 1.401 121.812 120.400 0.018 0.000 2.395 111 D HA 0.252 4.893 4.640 0.001 0.000 0.213 111 D C -0.260 176.032 176.300 -0.013 0.000 1.110 111 D CA 0.322 54.319 54.000 -0.004 0.000 0.835 111 D CB 0.146 40.939 40.800 -0.011 0.000 0.965 111 D HN 0.380 nan 8.370 nan 0.000 0.505 112 D N 0.777 121.188 120.400 0.019 0.000 2.185 112 D HA 0.399 5.039 4.640 0.001 0.000 0.247 112 D C 0.263 176.560 176.300 -0.005 0.000 1.027 112 D CA -0.469 53.518 54.000 -0.021 0.000 0.861 112 D CB 2.463 43.272 40.800 0.015 0.000 1.202 112 D HN 0.087 nan 8.370 nan 0.000 0.453 113 I N 1.686 122.176 120.570 -0.133 0.000 2.392 113 I HA 0.309 4.479 4.170 0.001 0.000 0.295 113 I C -0.766 175.224 176.117 -0.211 0.000 0.985 113 I CA -0.675 60.576 61.300 -0.082 0.000 1.221 113 I CB 0.871 38.816 38.000 -0.092 0.000 1.366 113 I HN 0.182 nan 8.210 nan 0.000 0.467 114 Y N 3.901 124.180 120.300 -0.034 0.000 2.512 114 Y HA 0.665 5.215 4.550 0.001 0.000 0.348 114 Y C -0.542 175.341 175.900 -0.030 0.000 0.990 114 Y CA -0.840 57.241 58.100 -0.032 0.000 1.033 114 Y CB 2.342 40.785 38.460 -0.027 0.000 1.259 114 Y HN 0.105 nan 8.280 nan 0.000 0.461 115 V N 2.403 122.396 119.914 0.132 0.000 2.668 115 V HA 0.281 4.401 4.120 0.001 0.000 0.304 115 V C -0.457 175.680 176.094 0.073 0.000 1.071 115 V CA -1.407 60.937 62.300 0.072 0.000 0.894 115 V CB 1.618 33.452 31.823 0.019 0.000 1.008 115 V HN 0.853 nan 8.190 nan 0.000 0.425 116 N N 3.603 122.337 118.700 0.057 0.000 2.727 116 N HA -0.182 4.559 4.740 0.001 0.000 0.251 116 N C 1.147 176.693 175.510 0.059 0.000 1.040 116 N CA 1.750 54.825 53.050 0.042 0.000 0.712 116 N CB -0.944 37.561 38.487 0.031 0.000 0.912 116 N HN 1.885 nan 8.380 nan 0.000 0.545 117 G N -0.713 108.128 108.800 0.069 0.000 2.200 117 G HA2 -0.382 3.578 3.960 0.001 0.000 0.268 117 G HA3 -0.382 3.578 3.960 0.001 0.000 0.268 117 G C 0.245 175.272 174.900 0.211 0.000 0.986 117 G CA 1.086 46.228 45.100 0.071 0.000 0.677 117 G HN 0.712 nan 8.290 nan 0.000 0.532 118 R N -0.175 120.460 120.500 0.225 0.000 2.532 118 R HA 0.489 4.829 4.340 0.001 0.000 0.295 118 R C 0.150 176.496 176.300 0.076 0.000 0.968 118 R CA -0.849 55.357 56.100 0.176 0.000 0.916 118 R CB 1.352 31.686 30.300 0.057 0.000 1.124 118 R HN 0.162 nan 8.270 nan 0.000 0.463 119 K N 2.385 122.692 120.400 -0.155 0.000 2.339 119 K HA 0.034 4.354 4.320 0.001 0.000 0.286 119 K C 0.633 177.039 176.600 -0.324 0.000 1.050 119 K CA -0.120 55.805 56.287 -0.604 0.000 0.956 119 K CB 0.740 32.911 32.500 -0.548 0.000 0.990 119 K HN 0.370 nan 8.250 nan 0.000 0.475 120 L N 3.089 124.112 121.223 -0.333 0.000 2.470 120 L HA 0.156 4.497 4.340 0.001 0.000 0.219 120 L C 0.106 176.858 176.870 -0.196 0.000 1.071 120 L CA 0.652 55.363 54.840 -0.215 0.000 0.850 120 L CB 0.339 42.286 42.059 -0.186 0.000 1.040 120 L HN 0.638 nan 8.230 nan 0.000 0.475 121 S N 0.155 115.722 115.700 -0.222 0.000 2.671 121 S HA 0.786 5.257 4.470 0.001 0.000 0.299 121 S C -0.565 173.954 174.600 -0.135 0.000 1.116 121 S CA -0.524 57.576 58.200 -0.167 0.000 0.912 121 S CB 2.052 65.157 63.200 -0.159 0.000 1.130 121 S HN 0.250 nan 8.310 nan 0.000 0.501 122 I N -1.730 118.787 120.570 -0.087 0.000 2.865 122 I HA 0.911 5.081 4.170 0.001 0.000 0.302 122 I C -0.765 175.336 176.117 -0.027 0.000 1.140 122 I CA -0.756 60.529 61.300 -0.024 0.000 1.021 122 I CB 1.139 39.171 38.000 0.054 0.000 1.233 122 I HN 0.864 nan 8.210 nan 0.000 0.427 123 S N 4.288 119.998 115.700 0.018 0.000 2.567 123 S HA 0.830 5.300 4.470 0.001 0.000 0.270 123 S C -2.031 172.604 174.600 0.059 0.000 1.152 123 S CA -0.507 57.696 58.200 0.006 0.000 0.835 123 S CB 1.719 64.876 63.200 -0.071 0.000 1.115 123 S HN 0.793 nan 8.310 nan 0.000 0.459 124 I N 2.073 122.687 120.570 0.074 0.000 2.841 124 I HA 0.758 4.928 4.170 0.001 0.000 0.298 124 I C -1.405 174.731 176.117 0.033 0.000 1.304 124 I CA -0.444 60.893 61.300 0.061 0.000 1.019 124 I CB 1.835 39.889 38.000 0.090 0.000 1.282 124 I HN 0.935 nan 8.210 nan 0.000 0.432 125 A N 4.697 127.522 122.820 0.009 0.000 2.353 125 A HA 0.783 5.104 4.320 0.001 0.000 0.299 125 A C -0.643 176.932 177.584 -0.015 0.000 1.089 125 A CA -0.363 51.666 52.037 -0.012 0.000 0.736 125 A CB 1.640 20.625 19.000 -0.024 0.000 1.195 125 A HN 0.769 nan 8.150 nan 0.000 0.447 126 T N 0.338 114.877 114.554 -0.024 0.000 2.647 126 T HA 0.771 5.121 4.350 0.001 0.000 0.295 126 T C -1.004 173.669 174.700 -0.044 0.000 1.126 126 T CA 0.345 62.430 62.100 -0.026 0.000 1.040 126 T CB 1.286 70.146 68.868 -0.014 0.000 1.472 126 T HN 1.900 nan 8.240 nan 0.000 0.500 127 V N 0.163 120.054 119.914 -0.040 0.000 3.102 127 V HA 1.002 5.123 4.120 0.001 0.000 0.312 127 V C -0.326 175.749 176.094 -0.033 0.000 1.135 127 V CA -0.257 62.012 62.300 -0.051 0.000 1.022 127 V CB 1.393 33.187 31.823 -0.049 0.000 1.056 127 V HN 1.218 nan 8.190 nan 0.000 0.436 128 S N 0.515 116.194 115.700 -0.035 0.000 2.751 128 S HA 0.740 5.210 4.470 0.001 0.000 0.310 128 S C -2.317 172.294 174.600 0.019 0.000 1.128 128 S CA -1.391 56.808 58.200 -0.002 0.000 0.931 128 S CB 1.498 64.698 63.200 0.000 0.000 1.177 128 S HN 0.597 nan 8.310 nan 0.000 0.530 129 P HA 0.064 nan 4.420 nan 0.000 0.230 129 P C 0.960 178.317 177.300 0.095 0.000 1.158 129 P CA 0.673 63.814 63.100 0.068 0.000 0.769 129 P CB -0.041 31.705 31.700 0.077 0.000 0.807 130 V N -5.897 114.073 119.914 0.095 0.000 3.398 130 V HA 0.396 4.517 4.120 0.001 0.000 0.298 130 V C 0.251 176.376 176.094 0.052 0.000 1.496 130 V CA 0.320 62.704 62.300 0.140 0.000 1.044 130 V CB -0.174 31.800 31.823 0.251 0.000 0.880 130 V HN 0.114 nan 8.190 nan 0.000 0.443 131 S N -0.429 115.217 115.700 -0.090 0.000 2.636 131 S HA 0.761 5.231 4.470 0.001 0.000 0.266 131 S C -1.448 173.015 174.600 -0.230 0.000 1.147 131 S CA -0.714 57.317 58.200 -0.282 0.000 0.815 131 S CB 1.658 64.358 63.200 -0.833 0.000 1.119 131 S HN 0.103 nan 8.310 nan 0.000 0.470 132 I N 1.497 121.892 120.570 -0.292 0.000 2.385 132 I HA 0.576 4.747 4.170 0.001 0.000 0.294 132 I C -0.189 175.780 176.117 -0.247 0.000 0.988 132 I CA -0.150 61.014 61.300 -0.226 0.000 1.265 132 I CB 1.347 39.200 38.000 -0.244 0.000 1.388 132 I HN 0.473 nan 8.210 nan 0.000 0.480 133 K N 7.053 127.361 120.400 -0.153 0.000 2.397 133 K HA 0.668 4.989 4.320 0.001 0.000 0.253 133 K C -1.116 175.447 176.600 -0.061 0.000 0.932 133 K CA -0.441 55.783 56.287 -0.105 0.000 0.795 133 K CB 2.432 34.895 32.500 -0.063 0.000 1.159 133 K HN 0.463 nan 8.250 nan 0.000 0.424 134 I N 1.706 122.251 120.570 -0.042 0.000 2.647 134 I HA 0.269 4.439 4.170 0.001 0.000 0.295 134 I C -0.483 175.655 176.117 0.035 0.000 1.078 134 I CA -0.824 60.464 61.300 -0.019 0.000 1.048 134 I CB 2.366 40.326 38.000 -0.067 0.000 1.239 134 I HN 0.488 nan 8.210 nan 0.000 0.421 135 H N 6.743 125.777 119.070 -0.060 0.000 2.600 135 H HA 0.644 5.200 4.556 0.001 0.000 0.357 135 H C -1.848 173.428 175.328 -0.088 0.000 1.106 135 H CA -0.601 55.391 56.048 -0.093 0.000 1.193 135 H CB 2.175 31.848 29.762 -0.148 0.000 1.594 135 H HN 0.484 nan 8.280 nan 0.000 0.526 136 I N 3.431 123.507 120.570 -0.822 0.000 2.533 136 I HA 0.355 4.526 4.170 0.001 0.000 0.290 136 I C 0.031 175.729 176.117 -0.700 0.000 1.056 136 I CA -0.790 60.154 61.300 -0.592 0.000 1.057 136 I CB 2.306 40.066 38.000 -0.401 0.000 1.240 136 I HN 0.676 nan 8.210 nan 0.000 0.423 137 G N 6.904 115.426 108.800 -0.464 0.000 2.609 137 G HA2 0.733 4.693 3.960 0.001 0.000 0.308 137 G HA3 0.733 4.693 3.960 0.001 0.000 0.308 137 G C -1.181 173.616 174.900 -0.173 0.000 1.369 137 G CA -0.436 44.494 45.100 -0.285 0.000 0.958 137 G HN 0.397 nan 8.290 nan 0.000 0.499 138 L N 2.419 123.547 121.223 -0.158 0.000 2.333 138 L HA 0.360 4.701 4.340 0.001 0.000 0.280 138 L C -0.367 176.400 176.870 -0.171 0.000 1.004 138 L CA -1.256 53.506 54.840 -0.130 0.000 0.820 138 L CB 1.802 43.830 42.059 -0.052 0.000 1.247 138 L HN 0.389 nan 8.230 nan 0.000 0.416 139 N N 1.767 120.376 118.700 -0.152 0.000 2.440 139 N HA 0.016 4.756 4.740 0.001 0.000 0.265 139 N C 0.781 176.207 175.510 -0.139 0.000 1.239 139 N CA 0.008 52.978 53.050 -0.133 0.000 0.909 139 N CB 2.176 40.597 38.487 -0.110 0.000 1.066 139 N HN 0.369 nan 8.380 nan 0.000 0.474 140 V N 3.235 123.076 119.914 -0.121 0.000 2.426 140 V HA -0.002 4.118 4.120 0.001 0.000 0.242 140 V C 0.889 176.933 176.094 -0.084 0.000 1.036 140 V CA 1.452 63.686 62.300 -0.110 0.000 1.044 140 V CB 0.027 31.798 31.823 -0.088 0.000 0.688 140 V HN 0.561 nan 8.190 nan 0.000 0.462 141 K N -0.177 120.185 120.400 -0.063 0.000 2.400 141 K HA 0.453 4.774 4.320 0.001 0.000 0.246 141 K C 0.029 176.604 176.600 -0.041 0.000 0.995 141 K CA 0.021 56.281 56.287 -0.045 0.000 0.840 141 K CB 1.813 34.296 32.500 -0.028 0.000 1.293 141 K HN 0.185 nan 8.250 nan 0.000 0.445 142 T N -2.146 112.388 114.554 -0.033 0.000 3.264 142 T HA 0.210 4.560 4.350 0.001 0.000 0.257 142 T C 0.057 174.748 174.700 -0.015 0.000 0.976 142 T CA -0.471 61.613 62.100 -0.027 0.000 0.908 142 T CB -0.426 68.426 68.868 -0.028 0.000 1.082 142 T HN 0.113 nan 8.240 nan 0.000 0.567 143 V N 1.391 121.299 119.914 -0.010 0.000 2.432 143 V HA 0.653 4.774 4.120 0.001 0.000 0.275 143 V C 1.511 177.607 176.094 0.004 0.000 1.043 143 V CA 0.449 62.748 62.300 -0.002 0.000 0.925 143 V CB 0.378 32.202 31.823 0.000 0.000 0.985 143 V HN 0.772 nan 8.190 nan 0.000 0.466 144 G N 3.873 112.677 108.800 0.006 0.000 2.175 144 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 144 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 144 G C 0.148 175.055 174.900 0.012 0.000 0.982 144 G CA 0.022 45.129 45.100 0.012 0.000 0.641 144 G HN 0.702 nan 8.290 nan 0.000 0.527 145 V N 2.142 122.059 119.914 0.006 0.000 2.775 145 V HA 0.405 4.525 4.120 0.001 0.000 0.299 145 V C -0.722 175.375 176.094 0.005 0.000 1.062 145 V CA -0.899 61.404 62.300 0.004 0.000 1.063 145 V CB 1.019 32.838 31.823 -0.006 0.000 0.994 145 V HN 0.189 nan 8.190 nan 0.000 0.483 146 P HA 0.204 nan 4.420 nan 0.000 0.271 146 P C -2.494 174.810 177.300 0.006 0.000 1.244 146 P CA -0.685 62.419 63.100 0.007 0.000 0.793 146 P CB -0.122 31.583 31.700 0.009 0.000 0.984 147 P HA 0.327 nan 4.420 nan 0.000 0.293 147 P C 0.118 177.423 177.300 0.009 0.000 1.300 147 P CA -0.117 62.987 63.100 0.007 0.000 0.792 147 P CB 1.558 33.262 31.700 0.006 0.000 0.925 148 G N 2.233 111.040 108.800 0.011 0.000 3.714 148 G HA2 -0.023 3.937 3.960 0.001 0.000 0.146 148 G HA3 -0.023 3.937 3.960 0.001 0.000 0.146 148 G C -0.878 174.033 174.900 0.019 0.000 2.286 148 G CA 0.048 45.157 45.100 0.014 0.000 1.218 148 G HN 0.546 nan 8.290 nan 0.000 0.362 149 V N 1.169 121.096 119.914 0.022 0.000 2.876 149 V HA 0.650 4.771 4.120 0.001 0.000 0.312 149 V C -0.835 175.273 176.094 0.024 0.000 1.085 149 V CA -0.973 61.346 62.300 0.031 0.000 0.945 149 V CB 1.872 33.728 31.823 0.054 0.000 1.017 149 V HN 0.398 nan 8.190 nan 0.000 0.428 150 D N 2.011 122.429 120.400 0.030 0.000 2.493 150 D HA 0.449 5.089 4.640 0.001 0.000 0.240 150 D C 0.132 176.437 176.300 0.007 0.000 1.142 150 D CA 0.856 54.869 54.000 0.021 0.000 0.872 150 D CB 1.432 42.250 40.800 0.030 0.000 1.173 150 D HN 0.978 nan 8.370 nan 0.000 0.467 151 A N 3.472 126.283 122.820 -0.015 0.000 2.344 151 A HA 0.778 5.099 4.320 0.001 0.000 0.307 151 A C -0.847 176.712 177.584 -0.042 0.000 1.151 151 A CA -0.598 51.413 52.037 -0.045 0.000 0.842 151 A CB 1.525 20.495 19.000 -0.049 0.000 1.350 151 A HN 0.526 nan 8.150 nan 0.000 0.459 152 I N -0.663 119.868 120.570 -0.066 0.000 2.841 152 I HA 0.669 4.840 4.170 0.001 0.000 0.298 152 I C -0.222 175.841 176.117 -0.091 0.000 1.304 152 I CA -0.025 61.237 61.300 -0.063 0.000 1.019 152 I CB 1.604 39.573 38.000 -0.051 0.000 1.282 152 I HN 0.958 nan 8.210 nan 0.000 0.432 153 G N 5.060 113.805 108.800 -0.091 0.000 2.630 153 G HA2 0.528 4.488 3.960 0.001 0.000 0.296 153 G HA3 0.528 4.488 3.960 0.001 0.000 0.296 153 G C 0.515 175.330 174.900 -0.141 0.000 1.285 153 G CA -0.614 44.416 45.100 -0.117 0.000 0.958 153 G HN 0.633 nan 8.290 nan 0.000 0.479 154 L N -0.290 120.821 121.223 -0.187 0.000 2.013 154 L HA -0.160 4.181 4.340 0.001 0.000 0.212 154 L C 2.729 179.505 176.870 -0.156 0.000 1.073 154 L CA 2.047 56.746 54.840 -0.236 0.000 0.753 154 L CB -0.273 41.608 42.059 -0.297 0.000 0.890 154 L HN 0.844 nan 8.230 nan 0.000 0.432 155 E N 0.592 120.725 120.200 -0.110 0.000 2.065 155 E HA -0.337 4.014 4.350 0.001 0.000 0.201 155 E C 2.121 178.685 176.600 -0.060 0.000 1.016 155 E CA 2.035 58.393 56.400 -0.070 0.000 0.818 155 E CB -0.091 29.578 29.700 -0.052 0.000 0.749 155 E HN 0.470 nan 8.360 nan 0.000 0.453 156 E N -0.039 120.125 120.200 -0.060 0.000 2.118 156 E HA -0.176 4.174 4.350 0.001 0.000 0.195 156 E C 2.037 178.609 176.600 -0.047 0.000 0.992 156 E CA 0.896 57.269 56.400 -0.046 0.000 0.804 156 E CB -0.048 29.626 29.700 -0.044 0.000 0.741 156 E HN 0.359 nan 8.360 nan 0.000 0.458 157 L N -0.480 120.699 121.223 -0.074 0.000 2.610 157 L HA 0.089 4.430 4.340 0.001 0.000 0.232 157 L C 1.351 178.187 176.870 -0.056 0.000 1.149 157 L CA 0.444 55.241 54.840 -0.072 0.000 0.872 157 L CB -0.053 41.930 42.059 -0.126 0.000 0.992 157 L HN 0.399 nan 8.230 nan 0.000 0.447 158 G N 0.876 109.647 108.800 -0.050 0.000 2.147 158 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 158 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 158 G C -0.127 174.762 174.900 -0.017 0.000 1.005 158 G CA -0.111 44.977 45.100 -0.021 0.000 0.713 158 G HN 0.210 nan 8.290 nan 0.000 0.515 159 I N 0.699 121.220 120.570 -0.081 0.000 2.392 159 I HA 0.410 4.581 4.170 0.001 0.000 0.295 159 I C 0.177 176.260 176.117 -0.057 0.000 0.985 159 I CA -1.335 59.904 61.300 -0.102 0.000 1.221 159 I CB 1.708 39.486 38.000 -0.370 0.000 1.366 159 I HN 0.155 nan 8.210 nan 0.000 0.467 160 D N 7.818 128.238 120.400 0.033 0.000 2.325 160 D HA 0.222 4.862 4.640 0.001 0.000 0.251 160 D C -1.831 174.508 176.300 0.066 0.000 1.196 160 D CA -1.609 52.419 54.000 0.048 0.000 0.866 160 D CB 1.359 42.207 40.800 0.080 0.000 1.101 160 D HN 0.201 nan 8.370 nan 0.000 0.476 161 P HA -0.166 nan 4.420 nan 0.000 0.214 161 P C 1.224 178.576 177.300 0.087 0.000 1.163 161 P CA 1.459 64.586 63.100 0.044 0.000 0.889 161 P CB 0.119 31.817 31.700 -0.003 0.000 0.790 162 T N -0.247 114.342 114.554 0.059 0.000 2.635 162 T HA -0.217 4.133 4.350 0.001 0.000 0.267 162 T C 1.734 176.477 174.700 0.071 0.000 1.040 162 T CA 1.506 63.637 62.100 0.051 0.000 1.156 162 T CB -0.862 68.030 68.868 0.039 0.000 0.863 162 T HN 0.208 nan 8.240 nan 0.000 0.430 163 E N 0.298 120.559 120.200 0.101 0.000 2.077 163 E HA -0.107 4.244 4.350 0.001 0.000 0.193 163 E C 1.990 178.687 176.600 0.162 0.000 0.989 163 E CA 1.004 57.478 56.400 0.122 0.000 0.800 163 E CB -0.332 29.458 29.700 0.149 0.000 0.746 163 E HN 0.514 nan 8.360 nan 0.000 0.452 164 F N 0.773 120.757 119.950 0.057 0.000 2.186 164 F HA -0.106 4.421 4.527 0.001 0.000 0.299 164 F C 2.412 178.241 175.800 0.048 0.000 1.090 164 F CA 1.294 59.318 58.000 0.040 0.000 1.307 164 F CB -0.191 38.755 39.000 -0.089 0.000 1.019 164 F HN -0.022 nan 8.300 nan 0.000 0.489 165 M N -0.237 119.402 119.600 0.065 0.000 2.080 165 M HA -0.223 4.257 4.480 0.001 0.000 0.260 165 M C 2.224 178.479 176.300 -0.074 0.000 1.068 165 M CA 1.681 56.957 55.300 -0.040 0.000 1.109 165 M CB -0.555 32.012 32.600 -0.055 0.000 1.342 165 M HN 0.032 nan 8.290 nan 0.000 0.405 166 E N 0.080 120.255 120.200 -0.041 0.000 2.058 166 E HA -0.208 4.142 4.350 0.001 0.000 0.194 166 E C 2.057 178.622 176.600 -0.058 0.000 0.997 166 E CA 1.374 57.755 56.400 -0.032 0.000 0.801 166 E CB -0.277 29.421 29.700 -0.003 0.000 0.746 166 E HN 0.438 nan 8.360 nan 0.000 0.450 167 R N 0.470 120.913 120.500 -0.094 0.000 2.090 167 R HA -0.077 4.263 4.340 0.001 0.000 0.228 167 R C 2.526 178.710 176.300 -0.192 0.000 1.110 167 R CA 1.486 57.520 56.100 -0.108 0.000 0.973 167 R CB -0.013 30.262 30.300 -0.042 0.000 0.869 167 R HN 0.142 nan 8.270 nan 0.000 0.440 168 S N -0.068 115.400 115.700 -0.387 0.000 2.387 168 S HA -0.003 4.467 4.470 0.001 0.000 0.226 168 S C 2.169 176.710 174.600 -0.099 0.000 1.026 168 S CA 0.678 58.660 58.200 -0.364 0.000 0.972 168 S CB -0.122 62.698 63.200 -0.633 0.000 0.814 168 S HN 0.383 nan 8.310 nan 0.000 0.477 169 A N 2.586 125.406 122.820 -0.000 0.000 1.908 169 A HA -0.107 4.213 4.320 0.001 0.000 0.218 169 A C 2.240 179.833 177.584 0.015 0.000 1.181 169 A CA 1.858 53.935 52.037 0.067 0.000 0.627 169 A CB -0.761 18.271 19.000 0.052 0.000 0.818 169 A HN 0.634 nan 8.150 nan 0.000 0.445 170 K N -0.365 120.027 120.400 -0.013 0.000 2.097 170 K HA -0.028 4.293 4.320 0.001 0.000 0.205 170 K C 2.091 178.684 176.600 -0.011 0.000 1.050 170 K CA 1.148 57.430 56.287 -0.008 0.000 0.938 170 K CB -0.316 32.176 32.500 -0.014 0.000 0.718 170 K HN 0.351 nan 8.250 nan 0.000 0.442 171 A N 1.440 124.240 122.820 -0.033 0.000 1.898 171 A HA -0.089 4.231 4.320 0.001 0.000 0.216 171 A C 2.100 179.669 177.584 -0.025 0.000 1.181 171 A CA 1.186 53.205 52.037 -0.030 0.000 0.620 171 A CB -0.555 18.415 19.000 -0.050 0.000 0.819 171 A HN 0.305 nan 8.150 nan 0.000 0.442 172 L N -0.601 120.598 121.223 -0.039 0.000 2.056 172 L HA -0.135 4.206 4.340 0.001 0.000 0.207 172 L C 2.500 179.371 176.870 0.000 0.000 1.078 172 L CA 0.975 55.792 54.840 -0.038 0.000 0.749 172 L CB -0.687 41.332 42.059 -0.067 0.000 0.901 172 L HN 0.227 nan 8.230 nan 0.000 0.433 173 V N 0.187 120.112 119.914 0.017 0.000 2.407 173 V HA -0.292 3.828 4.120 0.001 0.000 0.248 173 V C 2.518 178.638 176.094 0.043 0.000 1.055 173 V CA 2.036 64.358 62.300 0.037 0.000 1.049 173 V CB -0.440 31.407 31.823 0.041 0.000 0.662 173 V HN 0.529 nan 8.190 nan 0.000 0.455 174 E N -0.009 120.209 120.200 0.030 0.000 2.150 174 E HA -0.282 4.068 4.350 0.001 0.000 0.193 174 E C 2.132 178.755 176.600 0.039 0.000 0.985 174 E CA 1.404 57.823 56.400 0.032 0.000 0.814 174 E CB 0.036 29.747 29.700 0.020 0.000 0.752 174 E HN 0.647 nan 8.360 nan 0.000 0.466 175 E N 0.606 120.825 120.200 0.032 0.000 2.051 175 E HA -0.166 4.185 4.350 0.001 0.000 0.192 175 E C 1.946 178.587 176.600 0.068 0.000 0.991 175 E CA 1.299 57.721 56.400 0.037 0.000 0.799 175 E CB -0.152 29.558 29.700 0.017 0.000 0.748 175 E HN 0.276 nan 8.360 nan 0.000 0.449 176 I N 1.429 122.047 120.570 0.080 0.000 2.286 176 I HA -0.193 3.977 4.170 0.001 0.000 0.248 176 I C 2.051 178.277 176.117 0.182 0.000 1.115 176 I CA 1.333 62.721 61.300 0.147 0.000 1.392 176 I CB -1.164 36.907 38.000 0.118 0.000 1.065 176 I HN 0.243 nan 8.210 nan 0.000 0.418 177 E N 0.752 121.027 120.200 0.125 0.000 2.110 177 E HA -0.244 4.106 4.350 0.001 0.000 0.193 177 E C 2.111 178.760 176.600 0.081 0.000 0.988 177 E CA 1.006 57.471 56.400 0.108 0.000 0.804 177 E CB -0.130 29.617 29.700 0.077 0.000 0.745 177 E HN 0.356 nan 8.360 nan 0.000 0.458 178 K N 0.943 121.384 120.400 0.069 0.000 2.155 178 K HA -0.047 4.274 4.320 0.001 0.000 0.203 178 K C 2.008 178.639 176.600 0.053 0.000 1.052 178 K CA 0.504 56.820 56.287 0.050 0.000 0.948 178 K CB -0.117 32.408 32.500 0.041 0.000 0.728 178 K HN -0.113 nan 8.250 nan 0.000 0.448 179 V N 0.985 120.948 119.914 0.083 0.000 2.343 179 V HA -0.208 3.913 4.120 0.001 0.000 0.247 179 V C 2.557 178.671 176.094 0.034 0.000 1.051 179 V CA 2.126 64.478 62.300 0.087 0.000 1.036 179 V CB -0.469 31.456 31.823 0.171 0.000 0.654 179 V HN 0.397 nan 8.190 nan 0.000 0.451 180 R N 0.048 120.571 120.500 0.040 0.000 2.075 180 R HA -0.175 4.166 4.340 0.001 0.000 0.232 180 R C 2.448 178.720 176.300 -0.046 0.000 1.126 180 R CA 1.795 57.857 56.100 -0.064 0.000 0.963 180 R CB -0.210 30.084 30.300 -0.010 0.000 0.858 180 R HN 0.458 nan 8.270 nan 0.000 0.435 181 K N 0.228 120.627 120.400 -0.003 0.000 2.025 181 K HA -0.148 4.172 4.320 0.001 0.000 0.207 181 K C 1.237 177.832 176.600 -0.008 0.000 1.049 181 K CA 1.921 58.206 56.287 -0.003 0.000 0.933 181 K CB -0.033 32.474 32.500 0.012 0.000 0.714 181 K HN 0.109 nan 8.250 nan 0.000 0.438 182 D N 0.370 120.769 120.400 -0.001 0.000 2.178 182 D HA -0.133 4.507 4.640 0.001 0.000 0.201 182 D C 1.888 178.182 176.300 -0.010 0.000 0.980 182 D CA 1.506 55.506 54.000 -0.000 0.000 0.842 182 D CB -0.180 40.625 40.800 0.009 0.000 0.948 182 D HN 0.337 nan 8.370 nan 0.000 0.472 183 S N -0.469 115.214 115.700 -0.029 0.000 2.507 183 S HA -0.044 4.426 4.470 0.001 0.000 0.235 183 S C 1.762 176.338 174.600 -0.038 0.000 0.988 183 S CA 0.435 58.609 58.200 -0.044 0.000 0.944 183 S CB -0.249 62.891 63.200 -0.099 0.000 0.762 183 S HN 0.252 nan 8.310 nan 0.000 0.526 184 L N 0.380 121.584 121.223 -0.033 0.000 2.616 184 L HA 0.322 4.662 4.340 0.001 0.000 0.229 184 L C 1.997 178.864 176.870 -0.005 0.000 1.110 184 L CA 0.259 55.085 54.840 -0.023 0.000 0.884 184 L CB 0.009 42.050 42.059 -0.030 0.000 1.115 184 L HN 0.400 nan 8.230 nan 0.000 0.481 185 K N 0.514 120.913 120.400 -0.003 0.000 2.372 185 K HA 0.209 4.530 4.320 0.001 0.000 0.200 185 K C 0.106 176.708 176.600 0.003 0.000 1.022 185 K CA -0.135 56.153 56.287 0.001 0.000 1.125 185 K CB 0.465 32.964 32.500 -0.000 0.000 0.855 185 K HN 0.094 nan 8.250 nan 0.000 0.524 186 V N -0.154 119.766 119.914 0.009 0.000 2.581 186 V HA 0.500 4.621 4.120 0.001 0.000 0.303 186 V C -0.337 175.773 176.094 0.028 0.000 1.041 186 V CA -1.289 61.017 62.300 0.010 0.000 0.907 186 V CB 1.370 33.201 31.823 0.013 0.000 0.994 186 V HN 0.395 nan 8.190 nan 0.000 0.442 187 R N 4.500 124.999 120.500 -0.002 0.000 2.528 187 R HA 0.476 4.817 4.340 0.001 0.000 0.271 187 R C -0.051 176.252 176.300 0.005 0.000 1.056 187 R CA -0.654 55.439 56.100 -0.012 0.000 1.117 187 R CB 0.980 31.201 30.300 -0.133 0.000 1.085 187 R HN 0.987 nan 8.270 nan 0.000 0.530 188 W N 2.077 123.371 121.300 -0.010 0.000 2.161 188 W HA 0.431 5.091 4.660 0.000 0.000 0.344 188 W C -0.502 176.014 176.519 -0.006 0.000 1.262 188 W CA -1.005 56.335 57.345 -0.008 0.000 1.270 188 W CB -0.181 29.274 29.460 -0.009 0.000 1.126 188 W HN 0.462 nan 8.180 nan 0.000 0.598 189 V N -0.520 119.436 119.914 0.069 0.000 2.919 189 V HA 0.708 4.829 4.120 0.001 0.000 0.316 189 V C 0.436 176.580 176.094 0.084 0.000 1.077 189 V CA -0.600 61.631 62.300 -0.114 0.000 0.977 189 V CB 0.951 32.748 31.823 -0.044 0.000 1.039 189 V HN 0.813 nan 8.190 nan 0.000 0.441 190 T N 0.000 114.538 114.554 -0.027 0.000 3.816 190 T HA 0.000 4.350 4.350 0.001 0.000 0.228 190 T CA 0.000 62.170 62.100 0.116 0.000 1.349 190 T CB 0.000 68.896 68.868 0.046 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658