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 1o24_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIDILDKGF VELVDVMGND LSAVRAARVS XXXXXXXEER DRHLIEYLMK DATA SEQUENCE HGHETPFEHI VFTFHVKAPI FVARQWFRHR IASYNELSGR YSKLSYEFYI DATA SEQUENCE PSPERLEGYK TTIPPERVTE KISEIVDKAY RTYLELIESG VPREVARIVL DATA SEQUENCE PLNLYTRFFW TVNARSLMNF LNLRADSHAQ WEIQQYALAI ARIFKEKCPW DATA SEQUENCE TFEAFLKYAY KGDILKEVQV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 4.567 124.935 120.400 -0.053 0.000 2.613 2 K HA 0.685 5.005 4.320 0.000 0.000 0.248 2 K C -1.936 174.630 176.600 -0.057 0.000 0.959 2 K CA -0.405 55.826 56.287 -0.092 0.000 0.855 2 K CB 1.499 33.873 32.500 -0.209 0.000 1.143 2 K HN 0.751 nan 8.250 nan 0.000 0.437 3 I N 3.742 124.305 120.570 -0.011 0.000 2.339 3 I HA 0.171 4.341 4.170 0.000 0.000 0.290 3 I C -0.194 175.924 176.117 0.002 0.000 0.994 3 I CA -0.793 60.500 61.300 -0.011 0.000 1.191 3 I CB 1.435 39.428 38.000 -0.012 0.000 1.343 3 I HN 0.472 nan 8.210 nan 0.000 0.458 4 D N 7.510 127.905 120.400 -0.008 0.000 2.351 4 D HA 0.329 4.969 4.640 0.000 0.000 0.251 4 D C -0.188 176.069 176.300 -0.071 0.000 1.137 4 D CA 0.177 54.181 54.000 0.007 0.000 0.879 4 D CB 1.752 42.559 40.800 0.012 0.000 1.181 4 D HN 0.160 nan 8.370 nan 0.000 0.448 5 I N 2.671 123.160 120.570 -0.135 0.000 2.646 5 I HA 0.344 4.514 4.170 0.000 0.000 0.299 5 I C 1.056 177.088 176.117 -0.141 0.000 1.036 5 I CA -0.621 60.498 61.300 -0.301 0.000 1.074 5 I CB 1.331 38.819 38.000 -0.854 0.000 1.258 5 I HN 0.471 nan 8.210 nan 0.000 0.430 6 L N 2.745 123.925 121.223 -0.072 0.000 7.463 6 L HA -0.339 4.001 4.340 0.000 0.000 0.090 6 L C 1.304 178.299 176.870 0.208 0.000 1.277 6 L CA 1.258 56.179 54.840 0.136 0.000 1.534 6 L CB -0.804 41.306 42.059 0.086 0.000 2.792 6 L HN 0.810 nan 8.230 nan 0.000 1.138 7 D N -0.675 119.935 120.400 0.349 0.000 2.194 7 D HA -0.064 4.576 4.640 0.000 0.000 0.204 7 D C 1.277 177.648 176.300 0.118 0.000 0.964 7 D CA 1.895 56.051 54.000 0.259 0.000 0.846 7 D CB -0.015 40.981 40.800 0.327 0.000 0.962 7 D HN 0.595 nan 8.370 nan 0.000 0.490 8 K N -0.536 119.867 120.400 0.006 0.000 2.554 8 K HA 0.347 4.667 4.320 0.000 0.000 0.211 8 K C 0.706 176.992 176.600 -0.523 0.000 1.226 8 K CA 0.077 56.180 56.287 -0.308 0.000 1.025 8 K CB 1.986 34.183 32.500 -0.506 0.000 1.021 8 K HN 0.128 nan 8.250 nan 0.000 0.600 9 G N 0.656 109.280 108.800 -0.295 0.000 2.547 9 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 9 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 9 G C -0.501 174.356 174.900 -0.071 0.000 1.211 9 G CA -0.520 44.468 45.100 -0.187 0.000 0.950 9 G HN 0.191 nan 8.290 nan 0.000 0.504 10 F N -3.049 116.873 119.950 -0.047 0.000 2.770 10 F HA 0.643 5.170 4.527 0.000 0.000 0.313 10 F C -1.509 174.255 175.800 -0.059 0.000 1.154 10 F CA -1.436 56.499 58.000 -0.107 0.000 0.923 10 F CB 1.569 40.489 39.000 -0.133 0.000 1.301 10 F HN 0.453 nan 8.300 nan 0.000 0.449 11 V N 1.269 121.388 119.914 0.341 0.000 2.577 11 V HA 0.520 4.640 4.120 0.000 0.000 0.303 11 V C -1.102 175.130 176.094 0.230 0.000 1.042 11 V CA -0.440 62.021 62.300 0.269 0.000 0.872 11 V CB 1.652 33.585 31.823 0.184 0.000 0.998 11 V HN 0.860 nan 8.190 nan 0.000 0.423 12 E N 3.800 124.136 120.200 0.227 0.000 2.272 12 E HA 0.556 4.906 4.350 0.000 0.000 0.269 12 E C -1.643 175.045 176.600 0.147 0.000 0.877 12 E CA -0.924 55.534 56.400 0.097 0.000 0.755 12 E CB 2.219 31.881 29.700 -0.063 0.000 1.192 12 E HN 0.561 nan 8.360 nan 0.000 0.422 13 L N 5.675 126.943 121.223 0.075 0.000 2.281 13 L HA 0.196 4.536 4.340 0.000 0.000 0.285 13 L C -0.054 176.746 176.870 -0.116 0.000 1.074 13 L CA 0.308 55.117 54.840 -0.051 0.000 0.817 13 L CB 1.344 43.370 42.059 -0.054 0.000 1.168 13 L HN 0.662 nan 8.230 nan 0.000 0.434 14 V N 3.148 122.939 119.914 -0.206 0.000 2.492 14 V HA 0.223 4.343 4.120 0.000 0.000 0.241 14 V C 0.450 176.451 176.094 -0.154 0.000 1.041 14 V CA 0.927 63.109 62.300 -0.196 0.000 1.057 14 V CB -0.260 31.354 31.823 -0.348 0.000 0.711 14 V HN 0.879 nan 8.190 nan 0.000 0.468 15 D N -2.254 118.027 120.400 -0.198 0.000 2.639 15 D HA 0.494 5.134 4.640 0.000 0.000 0.271 15 D C -1.836 174.319 176.300 -0.242 0.000 1.254 15 D CA -0.072 53.824 54.000 -0.173 0.000 0.810 15 D CB 2.666 43.389 40.800 -0.128 0.000 1.351 15 D HN -0.062 nan 8.370 nan 0.000 0.427 16 V N 1.739 121.502 119.914 -0.252 0.000 2.924 16 V HA 0.557 4.677 4.120 0.000 0.000 0.300 16 V C -1.595 174.300 176.094 -0.331 0.000 1.227 16 V CA -0.634 61.427 62.300 -0.397 0.000 0.954 16 V CB 1.821 33.374 31.823 -0.450 0.000 1.055 16 V HN 0.654 nan 8.190 nan 0.000 0.429 17 M N 6.423 125.801 119.600 -0.371 0.000 2.149 17 M HA 0.730 5.210 4.480 0.000 0.000 0.342 17 M C 0.382 176.533 176.300 -0.247 0.000 1.068 17 M CA 1.099 56.252 55.300 -0.246 0.000 0.991 17 M CB 0.952 33.446 32.600 -0.178 0.000 1.596 17 M HN 1.671 nan 8.290 nan 0.000 0.439 18 G N 3.820 112.514 108.800 -0.177 0.000 2.741 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.222 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.222 18 G C -1.275 173.535 174.900 -0.150 0.000 1.364 18 G CA -0.034 44.985 45.100 -0.135 0.000 0.866 18 G HN 1.242 nan 8.290 nan 0.000 0.555 19 N N -2.484 116.161 118.700 -0.091 0.000 3.449 19 N HA 0.394 5.134 4.740 0.000 0.000 0.312 19 N C 0.460 175.967 175.510 -0.005 0.000 1.582 19 N CA 0.273 53.280 53.050 -0.072 0.000 0.850 19 N CB -0.089 38.322 38.487 -0.126 0.000 1.822 19 N HN 0.343 nan 8.380 nan 0.000 0.577 20 D N -0.036 120.350 120.400 -0.024 0.000 2.172 20 D HA -0.108 4.532 4.640 0.000 0.000 0.196 20 D C 1.575 177.946 176.300 0.118 0.000 0.999 20 D CA 1.307 55.363 54.000 0.093 0.000 0.856 20 D CB -0.103 40.706 40.800 0.016 0.000 0.934 20 D HN 0.419 nan 8.370 nan 0.000 0.453 21 L N 0.743 121.986 121.223 0.032 0.000 2.275 21 L HA -0.106 4.234 4.340 0.000 0.000 0.215 21 L C 2.453 179.334 176.870 0.019 0.000 1.119 21 L CA 0.447 55.322 54.840 0.058 0.000 0.790 21 L CB -0.191 41.882 42.059 0.024 0.000 0.919 21 L HN -0.082 nan 8.230 nan 0.000 0.443 22 S N 0.151 115.853 115.700 0.003 0.000 2.382 22 S HA -0.142 4.328 4.470 0.000 0.000 0.228 22 S C 2.196 176.779 174.600 -0.029 0.000 1.027 22 S CA 1.199 59.390 58.200 -0.014 0.000 0.991 22 S CB -0.159 63.038 63.200 -0.004 0.000 0.823 22 S HN 0.526 nan 8.310 nan 0.000 0.469 23 A N 0.928 123.733 122.820 -0.025 0.000 1.930 23 A HA 0.066 4.386 4.320 0.000 0.000 0.215 23 A C 2.280 179.768 177.584 -0.160 0.000 1.176 23 A CA 0.926 52.866 52.037 -0.163 0.000 0.632 23 A CB -0.634 18.142 19.000 -0.373 0.000 0.819 23 A HN 0.333 nan 8.150 nan 0.000 0.445 24 V N 0.041 119.924 119.914 -0.051 0.000 2.307 24 V HA -0.233 3.887 4.120 0.000 0.000 0.245 24 V C 2.620 178.679 176.094 -0.058 0.000 1.045 24 V CA 2.223 64.508 62.300 -0.024 0.000 1.024 24 V CB -0.768 31.093 31.823 0.063 0.000 0.651 24 V HN 0.638 nan 8.190 nan 0.000 0.449 25 R N 0.082 120.547 120.500 -0.058 0.000 2.081 25 R HA -0.168 4.172 4.340 0.000 0.000 0.235 25 R C 2.294 178.512 176.300 -0.137 0.000 1.131 25 R CA 1.686 57.737 56.100 -0.081 0.000 0.960 25 R CB -0.418 29.838 30.300 -0.073 0.000 0.856 25 R HN 0.501 nan 8.270 nan 0.000 0.436 26 A N 0.540 123.244 122.820 -0.193 0.000 1.898 26 A HA -0.068 4.252 4.320 0.000 0.000 0.216 26 A C 2.319 179.781 177.584 -0.203 0.000 1.181 26 A CA 1.543 53.393 52.037 -0.312 0.000 0.620 26 A CB -0.679 18.038 19.000 -0.472 0.000 0.819 26 A HN 0.520 nan 8.150 nan 0.000 0.442 27 A N -0.057 122.669 122.820 -0.156 0.000 1.902 27 A HA -0.161 4.159 4.320 0.000 0.000 0.217 27 A C 2.209 179.725 177.584 -0.113 0.000 1.181 27 A CA 1.560 53.522 52.037 -0.125 0.000 0.623 27 A CB -0.404 18.525 19.000 -0.119 0.000 0.818 27 A HN 0.544 nan 8.150 nan 0.000 0.443 28 R N -1.365 119.073 120.500 -0.104 0.000 2.275 28 R HA 0.205 4.545 4.340 0.000 0.000 0.199 28 R C 0.011 176.259 176.300 -0.086 0.000 0.989 28 R CA 0.458 56.504 56.100 -0.089 0.000 1.016 28 R CB -0.035 30.222 30.300 -0.071 0.000 0.918 28 R HN 0.213 nan 8.270 nan 0.000 0.473 29 V N 1.420 121.272 119.914 -0.104 0.000 5.949 29 V HA -0.268 3.852 4.120 0.000 0.000 0.287 29 V C -0.228 175.819 176.094 -0.079 0.000 0.603 29 V CA 1.352 63.592 62.300 -0.101 0.000 0.608 29 V CB -1.835 29.939 31.823 -0.083 0.000 0.259 29 V HN 0.449 nan 8.190 nan 0.000 0.742 39 E N 0.841 121.011 120.200 -0.050 0.000 2.265 39 E HA -0.154 4.196 4.350 0.000 0.000 0.196 39 E C 1.992 178.529 176.600 -0.105 0.000 0.996 39 E CA 1.738 58.062 56.400 -0.126 0.000 0.832 39 E CB -0.681 nan 29.700 nan 0.000 0.756 39 E HN 0.416 nan 8.360 nan 0.000 0.491 40 R N 0.150 120.624 120.500 -0.043 0.000 2.148 40 R HA -0.048 4.292 4.340 0.000 0.000 0.223 40 R C 1.707 178.028 176.300 0.036 0.000 1.088 40 R CA 1.198 57.304 56.100 0.010 0.000 0.985 40 R CB 0.006 30.306 30.300 0.002 0.000 0.880 40 R HN 0.392 nan 8.270 nan 0.000 0.451 41 D N 0.479 120.879 120.400 0.001 0.000 2.144 41 D HA -0.148 4.492 4.640 0.000 0.000 0.200 41 D C 1.839 178.130 176.300 -0.015 0.000 0.978 41 D CA 0.983 55.013 54.000 0.051 0.000 0.833 41 D CB -0.113 40.790 40.800 0.173 0.000 0.961 41 D HN 0.165 nan 8.370 nan 0.000 0.470 42 R N -0.198 120.121 120.500 -0.302 0.000 2.075 42 R HA -0.159 4.181 4.340 0.000 0.000 0.232 42 R C 2.288 178.521 176.300 -0.112 0.000 1.126 42 R CA 1.183 56.997 56.100 -0.476 0.000 0.963 42 R CB -0.200 29.521 30.300 -0.966 0.000 0.858 42 R HN 0.190 nan 8.270 nan 0.000 0.435 43 H N 0.341 119.339 119.070 -0.120 0.000 2.387 43 H HA -0.124 4.432 4.556 0.000 0.000 0.299 43 H C 1.818 177.186 175.328 0.068 0.000 1.090 43 H CA 1.788 57.828 56.048 -0.012 0.000 1.332 43 H CB -0.118 29.634 29.762 -0.016 0.000 1.386 43 H HN 0.171 nan 8.280 nan 0.000 0.516 44 L N 0.242 121.463 121.223 -0.003 0.000 2.005 44 L HA -0.153 4.187 4.340 0.000 0.000 0.207 44 L C 2.010 178.937 176.870 0.094 0.000 1.072 44 L CA 1.544 56.375 54.840 -0.016 0.000 0.744 44 L CB -0.864 41.201 42.059 0.010 0.000 0.895 44 L HN 0.376 nan 8.230 nan 0.000 0.433 45 I N 0.515 121.177 120.570 0.154 0.000 2.151 45 I HA -0.334 3.836 4.170 0.000 0.000 0.243 45 I C 2.576 178.871 176.117 0.296 0.000 1.080 45 I CA 1.495 62.983 61.300 0.314 0.000 1.339 45 I CB -0.999 37.237 38.000 0.394 0.000 1.039 45 I HN 0.435 nan 8.210 nan 0.000 0.409 46 E N -0.139 120.148 120.200 0.145 0.000 2.077 46 E HA -0.279 4.071 4.350 0.000 0.000 0.193 46 E C 2.332 178.879 176.600 -0.087 0.000 0.989 46 E CA 1.271 57.702 56.400 0.051 0.000 0.800 46 E CB -0.251 29.476 29.700 0.046 0.000 0.746 46 E HN 0.500 nan 8.360 nan 0.000 0.452 47 Y N 0.998 121.194 120.300 -0.173 0.000 2.128 47 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 47 Y C 1.969 177.964 175.900 0.157 0.000 1.154 47 Y CA 1.667 59.725 58.100 -0.070 0.000 1.149 47 Y CB -0.114 38.248 38.460 -0.164 0.000 0.976 47 Y HN 0.007 nan 8.280 nan 0.000 0.505 48 L N -0.710 120.802 121.223 0.481 0.000 2.012 48 L HA -0.284 4.056 4.340 0.000 0.000 0.210 48 L C 2.536 179.616 176.870 0.349 0.000 1.073 48 L CA 1.788 56.940 54.840 0.520 0.000 0.748 48 L CB -0.577 41.773 42.059 0.487 0.000 0.891 48 L HN 0.368 nan 8.230 nan 0.000 0.431 49 M N 0.082 119.834 119.600 0.254 0.000 2.132 49 M HA -0.201 4.279 4.480 0.000 0.000 0.263 49 M C 2.253 178.486 176.300 -0.113 0.000 1.065 49 M CA 1.746 57.103 55.300 0.096 0.000 1.122 49 M CB -0.299 32.360 32.600 0.098 0.000 1.365 49 M HN 0.006 nan 8.290 nan 0.000 0.411 50 K N -1.372 118.753 120.400 -0.458 0.000 2.148 50 K HA -0.180 4.140 4.320 0.000 0.000 0.204 50 K C 0.771 176.989 176.600 -0.637 0.000 1.050 50 K CA 1.616 57.434 56.287 -0.781 0.000 0.942 50 K CB -0.135 31.579 32.500 -1.310 0.000 0.724 50 K HN 0.495 nan 8.250 nan 0.000 0.446 51 H N -1.565 117.260 119.070 -0.408 0.000 2.529 51 H HA 0.244 4.800 4.556 0.000 0.000 0.277 51 H C 0.643 175.676 175.328 -0.492 0.000 1.004 51 H CA 0.507 56.281 56.048 -0.456 0.000 1.167 51 H CB 1.108 30.523 29.762 -0.578 0.000 1.445 51 H HN 0.467 nan 8.280 nan 0.000 0.554 52 G N 0.983 109.660 108.800 -0.206 0.000 2.147 52 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 52 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 52 G C -0.439 174.435 174.900 -0.044 0.000 1.005 52 G CA -0.274 44.764 45.100 -0.103 0.000 0.713 52 G HN 0.491 nan 8.290 nan 0.000 0.515 53 H N 0.754 119.948 119.070 0.206 0.000 2.882 53 H HA 0.293 4.849 4.556 0.000 0.000 0.258 53 H C 1.332 176.845 175.328 0.307 0.000 1.579 53 H CA 0.139 56.317 56.048 0.216 0.000 1.340 53 H CB 0.307 30.193 29.762 0.207 0.000 1.645 53 H HN 0.635 nan 8.280 nan 0.000 0.541 54 E N 0.761 121.180 120.200 0.365 0.000 2.216 54 E HA -0.109 4.241 4.350 0.000 0.000 0.192 54 E C 1.847 178.673 176.600 0.376 0.000 0.988 54 E CA 1.122 57.772 56.400 0.418 0.000 0.834 54 E CB 0.285 30.141 29.700 0.260 0.000 0.772 54 E HN 0.583 nan 8.360 nan 0.000 0.479 55 T N -0.106 114.597 114.554 0.248 0.000 2.737 55 T HA -0.138 4.212 4.350 0.000 0.000 0.269 55 T C -0.961 173.835 174.700 0.160 0.000 1.040 55 T CA 0.909 63.111 62.100 0.170 0.000 1.142 55 T CB -1.439 67.513 68.868 0.140 0.000 0.861 55 T HN 0.025 nan 8.240 nan 0.000 0.456 56 P HA 0.045 nan 4.420 nan 0.000 0.218 56 P C 0.873 178.126 177.300 -0.077 0.000 1.149 56 P CA 0.773 63.861 63.100 -0.019 0.000 0.817 56 P CB -0.363 31.160 31.700 -0.295 0.000 0.785 57 F N -0.345 119.716 119.950 0.186 0.000 2.699 57 F HA -0.005 4.522 4.527 0.000 0.000 0.298 57 F C 1.887 177.733 175.800 0.077 0.000 1.154 57 F CA 0.744 58.838 58.000 0.157 0.000 1.457 57 F CB -0.798 38.300 39.000 0.163 0.000 1.106 57 F HN -0.010 nan 8.300 nan 0.000 0.585 58 E N -0.746 119.510 120.200 0.093 0.000 2.418 58 E HA -0.109 4.241 4.350 0.000 0.000 0.197 58 E C 1.093 177.542 176.600 -0.251 0.000 1.026 58 E CA 0.432 56.772 56.400 -0.100 0.000 0.862 58 E CB -0.146 29.429 29.700 -0.208 0.000 0.799 58 E HN 0.568 nan 8.360 nan 0.000 0.518 59 H N -0.463 118.621 119.070 0.024 0.000 2.536 59 H HA 0.198 4.754 4.556 0.000 0.000 0.276 59 H C 0.212 175.522 175.328 -0.030 0.000 1.019 59 H CA 0.382 56.420 56.048 -0.016 0.000 1.159 59 H CB 0.305 30.044 29.762 -0.038 0.000 1.373 59 H HN 0.081 nan 8.280 nan 0.000 0.584 60 I N 1.454 122.059 120.570 0.060 0.000 2.406 60 I HA 0.236 4.406 4.170 0.000 0.000 0.290 60 I C -0.473 175.587 176.117 -0.094 0.000 0.999 60 I CA -0.676 60.613 61.300 -0.018 0.000 1.124 60 I CB 2.330 40.402 38.000 0.119 0.000 1.289 60 I HN -0.256 nan 8.210 nan 0.000 0.441 61 V N 6.289 126.035 119.914 -0.279 0.000 2.876 61 V HA 0.543 4.663 4.120 0.000 0.000 0.312 61 V C -0.848 174.941 176.094 -0.508 0.000 1.085 61 V CA -0.708 61.443 62.300 -0.249 0.000 0.945 61 V CB 2.158 33.881 31.823 -0.168 0.000 1.017 61 V HN 0.384 nan 8.190 nan 0.000 0.428 62 F N 0.349 120.126 119.950 -0.287 0.000 2.577 62 F HA 0.740 5.267 4.527 0.000 0.000 0.318 62 F C 0.319 175.835 175.800 -0.474 0.000 1.065 62 F CA -0.688 57.041 58.000 -0.450 0.000 0.929 62 F CB 2.486 41.090 39.000 -0.661 0.000 1.237 62 F HN 0.288 nan 8.300 nan 0.000 0.468 63 T N 2.598 116.946 114.554 -0.343 0.000 2.847 63 T HA 0.579 4.929 4.350 0.000 0.000 0.291 63 T C -1.143 173.330 174.700 -0.378 0.000 0.998 63 T CA -0.438 61.506 62.100 -0.260 0.000 0.967 63 T CB 0.268 69.033 68.868 -0.172 0.000 0.954 63 T HN 0.207 nan 8.240 nan 0.000 0.441 64 F N 1.539 121.438 119.950 -0.084 0.000 2.507 64 F HA 0.457 4.984 4.527 0.000 0.000 0.327 64 F C 0.701 176.376 175.800 -0.208 0.000 1.068 64 F CA -1.031 56.935 58.000 -0.057 0.000 0.965 64 F CB 1.401 40.493 39.000 0.155 0.000 1.192 64 F HN 0.525 nan 8.300 nan 0.000 0.476 65 H N 1.821 120.810 119.070 -0.135 0.000 2.638 65 H HA 0.662 5.218 4.556 0.000 0.000 0.317 65 H C -1.767 173.522 175.328 -0.065 0.000 1.006 65 H CA -0.674 55.226 56.048 -0.247 0.000 1.222 65 H CB 1.211 30.846 29.762 -0.211 0.000 1.419 65 H HN 0.428 nan 8.280 nan 0.000 0.489 66 V N 5.942 125.582 119.914 -0.456 0.000 2.555 66 V HA 0.221 4.341 4.120 0.000 0.000 0.302 66 V C -0.192 175.382 176.094 -0.867 0.000 1.038 66 V CA -0.826 61.028 62.300 -0.744 0.000 0.887 66 V CB 1.733 32.747 31.823 -1.347 0.000 0.991 66 V HN 0.681 nan 8.190 nan 0.000 0.434 67 K N 3.449 123.329 120.400 -0.866 0.000 2.425 67 K HA 0.811 5.131 4.320 0.000 0.000 0.259 67 K C -0.742 175.692 176.600 -0.276 0.000 0.978 67 K CA -0.209 55.592 56.287 -0.810 0.000 0.883 67 K CB 1.366 32.876 32.500 -1.650 0.000 1.110 67 K HN 0.924 nan 8.250 nan 0.000 0.436 68 A N 4.803 127.544 122.820 -0.132 0.000 2.594 68 A HA 0.645 4.965 4.320 0.000 0.000 0.291 68 A C -2.949 174.431 177.584 -0.340 0.000 1.105 68 A CA -1.652 50.297 52.037 -0.146 0.000 0.694 68 A CB 1.476 20.079 19.000 -0.661 0.000 1.291 68 A HN 0.509 nan 8.150 nan 0.000 0.410 69 P HA 0.252 nan 4.420 nan 0.000 0.269 69 P C 0.772 177.749 177.300 -0.538 0.000 1.209 69 P CA -0.135 62.515 63.100 -0.750 0.000 0.776 69 P CB 0.400 31.575 31.700 -0.876 0.000 0.876 70 I N 1.974 122.381 120.570 -0.272 0.000 2.264 70 I HA -0.293 3.877 4.170 0.000 0.000 0.248 70 I C 1.948 177.960 176.117 -0.176 0.000 1.111 70 I CA 1.736 62.928 61.300 -0.180 0.000 1.382 70 I CB -0.568 37.405 38.000 -0.045 0.000 1.060 70 I HN 0.434 nan 8.210 nan 0.000 0.418 71 F N -0.330 119.542 119.950 -0.130 0.000 2.293 71 F HA -0.070 4.457 4.527 0.000 0.000 0.300 71 F C 2.097 177.812 175.800 -0.141 0.000 1.086 71 F CA 0.791 58.728 58.000 -0.104 0.000 1.375 71 F CB -1.271 37.704 39.000 -0.042 0.000 1.045 71 F HN -0.231 nan 8.300 nan 0.000 0.516 72 V N 0.979 120.396 119.914 -0.829 0.000 2.446 72 V HA -0.080 4.040 4.120 0.000 0.000 0.244 72 V C 2.908 178.739 176.094 -0.437 0.000 1.039 72 V CA 1.368 63.295 62.300 -0.621 0.000 1.045 72 V CB -0.987 30.346 31.823 -0.817 0.000 0.681 72 V HN 0.515 nan 8.190 nan 0.000 0.459 73 A N 0.359 122.843 122.820 -0.560 0.000 1.883 73 A HA -0.233 4.087 4.320 0.000 0.000 0.217 73 A C 2.357 179.275 177.584 -1.109 0.000 1.186 73 A CA 1.798 53.280 52.037 -0.925 0.000 0.624 73 A CB -0.497 17.985 19.000 -0.862 0.000 0.822 73 A HN 0.490 nan 8.150 nan 0.000 0.444 74 R N -0.676 119.482 120.500 -0.570 0.000 2.091 74 R HA -0.181 4.159 4.340 0.000 0.000 0.238 74 R C 2.425 178.599 176.300 -0.211 0.000 1.136 74 R CA 1.733 57.647 56.100 -0.310 0.000 0.959 74 R CB -0.416 29.817 30.300 -0.111 0.000 0.856 74 R HN 0.703 nan 8.270 nan 0.000 0.437 75 Q N -0.522 119.179 119.800 -0.165 0.000 2.079 75 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 75 Q C 1.881 177.883 176.000 0.004 0.000 0.974 75 Q CA 1.098 56.859 55.803 -0.070 0.000 0.840 75 Q CB -0.150 28.557 28.738 -0.051 0.000 0.898 75 Q HN 0.421 nan 8.270 nan 0.000 0.430 76 W N 0.474 121.603 121.300 -0.284 0.000 2.335 76 W HA -0.186 4.474 4.660 0.000 0.000 0.311 76 W C 1.360 177.808 176.519 -0.118 0.000 1.213 76 W CA 1.149 58.394 57.345 -0.168 0.000 1.274 76 W CB -0.389 28.753 29.460 -0.530 0.000 1.148 76 W HN 0.168 nan 8.180 nan 0.000 0.498 77 F N 0.707 120.543 119.950 -0.190 0.000 2.583 77 F HA -0.095 4.432 4.527 0.000 0.000 0.297 77 F C 2.231 177.902 175.800 -0.215 0.000 1.131 77 F CA 0.742 58.411 58.000 -0.553 0.000 1.467 77 F CB -1.316 37.289 39.000 -0.658 0.000 1.097 77 F HN -0.097 nan 8.300 nan 0.000 0.586 78 R N -0.807 119.732 120.500 0.066 0.000 2.235 78 R HA -0.061 4.279 4.340 0.000 0.000 0.213 78 R C 0.258 176.529 176.300 -0.048 0.000 1.059 78 R CA 0.442 56.520 56.100 -0.036 0.000 0.997 78 R CB -0.372 29.848 30.300 -0.132 0.000 0.884 78 R HN 0.282 nan 8.270 nan 0.000 0.462 79 H N 0.867 120.102 119.070 0.275 0.000 3.118 79 H HA 0.116 4.672 4.556 0.000 0.000 0.266 79 H C 0.671 176.272 175.328 0.455 0.000 1.465 79 H CA 0.060 56.338 56.048 0.382 0.000 1.460 79 H CB 0.417 30.512 29.762 0.554 0.000 1.661 79 H HN 0.081 nan 8.280 nan 0.000 0.516 80 R N 1.300 122.007 120.500 0.345 0.000 2.189 80 R HA -0.006 4.334 4.340 0.000 0.000 0.223 80 R C 0.631 177.113 176.300 0.303 0.000 1.092 80 R CA 0.595 56.880 56.100 0.309 0.000 0.989 80 R CB 0.303 30.705 30.300 0.170 0.000 0.876 80 R HN 0.353 nan 8.270 nan 0.000 0.457 81 I N 1.414 122.158 120.570 0.291 0.000 2.204 81 I HA 0.245 4.415 4.170 0.000 0.000 0.291 81 I C 0.079 176.315 176.117 0.199 0.000 1.153 81 I CA 0.067 61.490 61.300 0.205 0.000 1.546 81 I CB -1.093 37.008 38.000 0.169 0.000 1.490 81 I HN 0.074 nan 8.210 nan 0.000 0.697 82 A N 2.837 125.766 122.820 0.182 0.000 2.490 82 A HA 0.705 5.025 4.320 0.000 0.000 0.292 82 A C -0.889 176.683 177.584 -0.020 0.000 1.047 82 A CA -0.534 51.530 52.037 0.045 0.000 0.632 82 A CB 0.814 19.900 19.000 0.143 0.000 1.323 82 A HN 0.203 nan 8.150 nan 0.000 0.448 83 S N -0.130 115.480 115.700 -0.150 0.000 2.473 83 S HA 0.750 5.220 4.470 0.000 0.000 0.307 83 S C -1.608 172.920 174.600 -0.121 0.000 1.094 83 S CA -0.109 58.054 58.200 -0.061 0.000 1.070 83 S CB 0.579 63.773 63.200 -0.010 0.000 1.019 83 S HN 0.450 nan 8.310 nan 0.000 0.480 84 Y N 1.343 121.714 120.300 0.119 0.000 2.425 84 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 84 Y C -0.060 175.840 175.900 -0.000 0.000 0.969 84 Y CA -1.021 57.120 58.100 0.069 0.000 1.052 84 Y CB 1.614 39.885 38.460 -0.313 0.000 1.215 84 Y HN 0.555 nan 8.280 nan 0.000 0.451 85 N N 1.901 120.761 118.700 0.267 0.000 2.577 85 N HA 0.192 4.932 4.740 0.000 0.000 0.275 85 N C -1.416 174.218 175.510 0.206 0.000 1.091 85 N CA -0.715 52.421 53.050 0.143 0.000 0.843 85 N CB 1.374 39.909 38.487 0.080 0.000 1.295 85 N HN 0.682 nan 8.380 nan 0.000 0.530 86 E N 2.695 122.965 120.200 0.116 0.000 2.227 86 E HA 0.391 4.741 4.350 0.000 0.000 0.268 86 E C -0.423 176.242 176.600 0.110 0.000 0.990 86 E CA -0.670 55.843 56.400 0.188 0.000 0.856 86 E CB 1.172 30.946 29.700 0.124 0.000 1.159 86 E HN 0.342 nan 8.360 nan 0.000 0.401 87 L N 1.948 123.247 121.223 0.127 0.000 2.499 87 L HA -0.004 4.336 4.340 0.000 0.000 0.281 87 L C 0.629 177.530 176.870 0.052 0.000 1.234 87 L CA 0.218 55.102 54.840 0.074 0.000 0.839 87 L CB 0.590 42.687 42.059 0.064 0.000 1.104 87 L HN 0.464 nan 8.230 nan 0.000 0.500 88 S N 1.084 116.813 115.700 0.049 0.000 2.465 88 S HA 0.256 4.726 4.470 0.000 0.000 0.279 88 S C 1.123 175.726 174.600 0.006 0.000 1.201 88 S CA -0.287 57.936 58.200 0.038 0.000 1.053 88 S CB 1.309 64.568 63.200 0.098 0.000 0.953 88 S HN 0.758 nan 8.310 nan 0.000 0.488 89 G N 4.644 113.431 108.800 -0.022 0.000 2.471 89 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 89 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 89 G C 1.482 176.338 174.900 -0.074 0.000 1.125 89 G CA 0.199 45.281 45.100 -0.030 0.000 0.775 89 G HN 0.773 nan 8.290 nan 0.000 0.548 90 R N -1.296 119.090 120.500 -0.190 0.000 2.090 90 R HA 0.130 4.470 4.340 0.000 0.000 0.219 90 R C 1.465 177.462 176.300 -0.504 0.000 1.100 90 R CA 0.986 56.818 56.100 -0.448 0.000 0.991 90 R CB -0.088 29.724 30.300 -0.813 0.000 0.893 90 R HN 0.535 nan 8.270 nan 0.000 0.443 91 Y N -0.545 119.784 120.300 0.048 0.000 2.432 91 Y HA 0.333 4.883 4.550 0.000 0.000 0.252 91 Y C 0.515 176.441 175.900 0.043 0.000 1.097 91 Y CA -0.629 57.499 58.100 0.047 0.000 1.250 91 Y CB 0.880 39.358 38.460 0.030 0.000 1.245 91 Y HN -0.173 nan 8.280 nan 0.000 0.522 92 S N 1.581 117.368 115.700 0.146 0.000 2.580 92 S HA 0.140 4.610 4.470 0.000 0.000 0.274 92 S C -0.041 174.597 174.600 0.064 0.000 1.329 92 S CA -0.709 57.546 58.200 0.092 0.000 1.036 92 S CB 0.968 64.201 63.200 0.054 0.000 0.919 92 S HN 0.168 nan 8.310 nan 0.000 0.515 93 K N 2.182 122.608 120.400 0.044 0.000 2.298 93 K HA 0.397 4.717 4.320 0.000 0.000 0.280 93 K C -0.836 175.710 176.600 -0.091 0.000 1.032 93 K CA -0.176 56.121 56.287 0.017 0.000 0.958 93 K CB 0.279 32.801 32.500 0.037 0.000 0.978 93 K HN 0.488 nan 8.250 nan 0.000 0.472 94 L N 1.786 122.839 121.223 -0.282 0.000 2.286 94 L HA 0.305 4.645 4.340 0.000 0.000 0.265 94 L C 1.150 177.691 176.870 -0.548 0.000 1.012 94 L CA -0.638 53.907 54.840 -0.492 0.000 0.818 94 L CB 1.960 43.557 42.059 -0.770 0.000 1.337 94 L HN 0.792 nan 8.230 nan 0.000 0.438 95 S N -1.666 113.793 115.700 -0.402 0.000 2.517 95 S HA 0.058 4.528 4.470 0.000 0.000 0.214 95 S C 0.345 174.872 174.600 -0.122 0.000 0.991 95 S CA -0.215 57.869 58.200 -0.193 0.000 0.906 95 S CB -0.277 62.857 63.200 -0.109 0.000 0.789 95 S HN 0.572 nan 8.310 nan 0.000 0.513 96 Y N 1.850 122.094 120.300 -0.093 0.000 3.001 96 Y HA -0.221 4.329 4.550 0.000 0.000 0.199 96 Y C 0.104 175.802 175.900 -0.336 0.000 1.320 96 Y CA 0.352 58.319 58.100 -0.222 0.000 0.974 96 Y CB -2.165 36.314 38.460 0.031 0.000 1.291 96 Y HN 0.476 nan 8.280 nan 0.000 0.465 97 E N 0.084 120.095 120.200 -0.314 0.000 2.207 97 E HA 0.740 5.090 4.350 0.000 0.000 0.270 97 E C -0.742 175.740 176.600 -0.197 0.000 0.927 97 E CA -0.998 55.349 56.400 -0.087 0.000 0.799 97 E CB 1.411 31.092 29.700 -0.032 0.000 1.172 97 E HN 0.104 nan 8.360 nan 0.000 0.404 98 F N 0.756 120.885 119.950 0.298 0.000 2.565 98 F HA 0.234 4.761 4.527 0.000 0.000 0.313 98 F C -0.643 175.389 175.800 0.386 0.000 1.091 98 F CA -1.064 57.105 58.000 0.282 0.000 0.915 98 F CB 0.978 40.053 39.000 0.124 0.000 1.208 98 F HN 0.429 nan 8.300 nan 0.000 0.453 99 Y N 4.511 124.984 120.300 0.289 0.000 2.480 99 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 99 Y C -0.737 175.322 175.900 0.264 0.000 1.031 99 Y CA -0.521 57.752 58.100 0.288 0.000 1.295 99 Y CB 0.217 38.736 38.460 0.099 0.000 1.162 99 Y HN 0.296 nan 8.280 nan 0.000 0.523 100 I N 9.645 130.162 120.570 -0.088 0.000 2.328 100 I HA 0.282 4.452 4.170 0.000 0.000 0.287 100 I C -2.271 173.587 176.117 -0.432 0.000 1.012 100 I CA -2.790 58.366 61.300 -0.240 0.000 1.195 100 I CB 0.794 38.779 38.000 -0.024 0.000 1.350 100 I HN 0.580 nan 8.210 nan 0.000 0.464 101 P HA 0.040 nan 4.420 nan 0.000 0.267 101 P C 0.018 177.252 177.300 -0.109 0.000 1.200 101 P CA 0.128 63.008 63.100 -0.365 0.000 0.772 101 P CB 0.520 32.063 31.700 -0.261 0.000 0.855 102 S N 2.944 118.642 115.700 -0.004 0.000 2.610 102 S HA 0.315 4.785 4.470 0.000 0.000 0.273 102 S C -1.788 172.792 174.600 -0.034 0.000 1.274 102 S CA -1.143 57.059 58.200 0.004 0.000 1.023 102 S CB 0.624 63.852 63.200 0.047 0.000 0.962 102 S HN 0.221 nan 8.310 nan 0.000 0.523 103 P HA -0.173 nan 4.420 nan 0.000 0.217 103 P C 1.300 178.572 177.300 -0.046 0.000 1.151 103 P CA 1.431 64.512 63.100 -0.033 0.000 0.849 103 P CB 0.046 31.734 31.700 -0.020 0.000 0.787 104 E N -0.551 119.617 120.200 -0.053 0.000 2.265 104 E HA -0.249 4.101 4.350 0.000 0.000 0.196 104 E C 2.108 178.618 176.600 -0.150 0.000 0.996 104 E CA 0.574 56.926 56.400 -0.080 0.000 0.832 104 E CB -0.126 29.536 29.700 -0.063 0.000 0.756 104 E HN -0.111 nan 8.360 nan 0.000 0.491 105 R N 0.530 120.924 120.500 -0.178 0.000 2.081 105 R HA -0.096 4.244 4.340 0.000 0.000 0.235 105 R C 2.037 178.256 176.300 -0.136 0.000 1.131 105 R CA 1.430 57.362 56.100 -0.280 0.000 0.960 105 R CB -0.447 29.731 30.300 -0.203 0.000 0.856 105 R HN 0.258 nan 8.270 nan 0.000 0.436 106 L N 0.655 121.845 121.223 -0.054 0.000 2.023 106 L HA -0.018 4.322 4.340 0.000 0.000 0.205 106 L C 1.160 178.069 176.870 0.065 0.000 1.073 106 L CA 0.652 55.516 54.840 0.040 0.000 0.745 106 L CB -0.962 41.102 42.059 0.008 0.000 0.900 106 L HN 0.316 nan 8.230 nan 0.000 0.435 107 E N 1.380 121.571 120.200 -0.015 0.000 2.975 107 E HA -0.182 4.168 4.350 0.000 0.000 0.269 107 E C 0.777 177.318 176.600 -0.097 0.000 0.905 107 E CA 1.340 57.715 56.400 -0.042 0.000 0.967 107 E CB 0.355 30.020 29.700 -0.059 0.000 0.925 107 E HN 0.479 nan 8.360 nan 0.000 0.507 108 G N 3.749 112.474 108.800 -0.125 0.000 2.380 108 G HA2 -0.232 3.728 3.960 0.000 0.000 0.197 108 G HA3 -0.232 3.728 3.960 0.000 0.000 0.197 108 G C -0.424 174.255 174.900 -0.367 0.000 1.001 108 G CA 0.039 44.974 45.100 -0.275 0.000 0.668 108 G HN 0.497 nan 8.290 nan 0.000 0.483 109 Y N 1.351 121.623 120.300 -0.046 0.000 2.364 109 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 109 Y C 0.387 176.265 175.900 -0.036 0.000 0.975 109 Y CA -1.133 56.943 58.100 -0.040 0.000 1.089 109 Y CB 1.513 39.948 38.460 -0.043 0.000 1.192 109 Y HN -0.236 nan 8.280 nan 0.000 0.454 110 K N 3.465 123.939 120.400 0.123 0.000 2.363 110 K HA 0.120 4.440 4.320 0.000 0.000 0.289 110 K C -0.063 176.569 176.600 0.052 0.000 1.063 110 K CA 0.034 56.357 56.287 0.059 0.000 0.967 110 K CB 0.142 32.663 32.500 0.035 0.000 0.987 110 K HN 0.827 nan 8.250 nan 0.000 0.473 111 T N -0.880 113.694 114.554 0.034 0.000 2.918 111 T HA 0.247 4.597 4.350 0.000 0.000 0.286 111 T C 1.208 175.909 174.700 0.000 0.000 1.026 111 T CA -0.746 61.361 62.100 0.012 0.000 1.031 111 T CB 1.409 70.281 68.868 0.006 0.000 1.046 111 T HN 0.349 nan 8.240 nan 0.000 0.479 112 T N 1.587 116.136 114.554 -0.008 0.000 2.962 112 T HA 0.135 4.485 4.350 0.000 0.000 0.270 112 T C 0.964 175.657 174.700 -0.011 0.000 1.088 112 T CA 0.903 62.997 62.100 -0.010 0.000 1.127 112 T CB -0.718 68.142 68.868 -0.014 0.000 0.883 112 T HN 0.750 nan 8.240 nan 0.000 0.493 113 I N -1.986 118.577 120.570 -0.013 0.000 2.892 113 I HA 0.606 4.776 4.170 0.000 0.000 0.306 113 I C -3.202 172.908 176.117 -0.012 0.000 1.078 113 I CA -3.510 57.782 61.300 -0.014 0.000 1.032 113 I CB 1.800 39.789 38.000 -0.018 0.000 1.229 113 I HN -0.352 nan 8.210 nan 0.000 0.435 114 P HA 0.163 nan 4.420 nan 0.000 0.266 114 P C -2.202 175.089 177.300 -0.015 0.000 1.195 114 P CA -0.696 62.398 63.100 -0.012 0.000 0.768 114 P CB 0.091 31.784 31.700 -0.011 0.000 0.838 115 P HA -0.235 nan 4.420 nan 0.000 0.215 115 P C 1.324 178.609 177.300 -0.024 0.000 1.157 115 P CA 1.567 64.656 63.100 -0.018 0.000 0.874 115 P CB -0.244 31.445 31.700 -0.017 0.000 0.790 116 E N -0.806 119.382 120.200 -0.020 0.000 2.333 116 E HA -0.196 4.154 4.350 0.000 0.000 0.198 116 E C 1.890 178.477 176.600 -0.021 0.000 1.007 116 E CA 0.914 57.302 56.400 -0.019 0.000 0.845 116 E CB -0.649 29.044 29.700 -0.012 0.000 0.766 116 E HN 0.183 nan 8.360 nan 0.000 0.507 117 R N 1.125 121.613 120.500 -0.022 0.000 2.080 117 R HA 0.044 4.385 4.340 0.000 0.000 0.222 117 R C 2.415 178.696 176.300 -0.031 0.000 1.107 117 R CA 0.766 56.852 56.100 -0.023 0.000 0.980 117 R CB -0.636 29.652 30.300 -0.020 0.000 0.879 117 R HN 0.158 nan 8.270 nan 0.000 0.439 118 V N 0.612 120.505 119.914 -0.035 0.000 2.407 118 V HA -0.215 3.906 4.120 0.000 0.000 0.248 118 V C 2.203 178.264 176.094 -0.056 0.000 1.055 118 V CA 2.198 64.470 62.300 -0.047 0.000 1.049 118 V CB -0.765 31.029 31.823 -0.049 0.000 0.662 118 V HN 0.330 nan 8.190 nan 0.000 0.455 119 T N -0.391 114.132 114.554 -0.051 0.000 2.777 119 T HA -0.178 4.172 4.350 0.000 0.000 0.266 119 T C 1.843 176.513 174.700 -0.050 0.000 1.040 119 T CA 1.622 63.688 62.100 -0.057 0.000 1.141 119 T CB -0.202 68.639 68.868 -0.044 0.000 0.868 119 T HN 0.599 nan 8.240 nan 0.000 0.444 120 E N 0.868 121.046 120.200 -0.037 0.000 2.072 120 E HA -0.089 4.261 4.350 0.000 0.000 0.191 120 E C 2.348 178.925 176.600 -0.038 0.000 0.985 120 E CA 0.849 57.230 56.400 -0.031 0.000 0.801 120 E CB -0.043 29.643 29.700 -0.022 0.000 0.750 120 E HN 0.432 nan 8.360 nan 0.000 0.452 121 K N 0.531 120.906 120.400 -0.042 0.000 2.097 121 K HA -0.113 4.207 4.320 0.000 0.000 0.206 121 K C 2.154 178.720 176.600 -0.057 0.000 1.049 121 K CA 0.959 57.219 56.287 -0.045 0.000 0.933 121 K CB -0.077 32.396 32.500 -0.044 0.000 0.717 121 K HN 0.130 nan 8.250 nan 0.000 0.442 122 I N 0.294 120.823 120.570 -0.067 0.000 2.202 122 I HA -0.271 3.899 4.170 0.000 0.000 0.242 122 I C 2.569 178.636 176.117 -0.083 0.000 1.091 122 I CA 0.977 62.228 61.300 -0.082 0.000 1.368 122 I CB -0.299 37.640 38.000 -0.101 0.000 1.058 122 I HN 0.123 nan 8.210 nan 0.000 0.410 123 S N 0.128 115.785 115.700 -0.071 0.000 2.419 123 S HA -0.200 4.270 4.470 0.000 0.000 0.233 123 S C 1.860 176.417 174.600 -0.071 0.000 1.016 123 S CA 1.481 59.641 58.200 -0.066 0.000 0.974 123 S CB -0.181 62.996 63.200 -0.038 0.000 0.786 123 S HN 0.397 nan 8.310 nan 0.000 0.492 124 E N 0.029 120.194 120.200 -0.058 0.000 2.028 124 E HA -0.081 4.269 4.350 0.000 0.000 0.190 124 E C 1.980 178.544 176.600 -0.060 0.000 0.984 124 E CA 1.192 57.563 56.400 -0.048 0.000 0.800 124 E CB -0.219 29.459 29.700 -0.036 0.000 0.758 124 E HN 0.470 nan 8.360 nan 0.000 0.448 125 I N 0.662 121.192 120.570 -0.067 0.000 2.286 125 I HA -0.216 3.954 4.170 0.000 0.000 0.248 125 I C 1.984 178.040 176.117 -0.102 0.000 1.115 125 I CA 1.036 62.295 61.300 -0.068 0.000 1.392 125 I CB -0.047 37.916 38.000 -0.062 0.000 1.065 125 I HN -0.082 nan 8.210 nan 0.000 0.418 126 V N 0.351 120.169 119.914 -0.159 0.000 2.343 126 V HA -0.299 3.821 4.120 0.000 0.000 0.247 126 V C 2.160 178.075 176.094 -0.298 0.000 1.051 126 V CA 2.287 64.395 62.300 -0.320 0.000 1.036 126 V CB -0.881 30.684 31.823 -0.431 0.000 0.654 126 V HN 0.408 nan 8.190 nan 0.000 0.451 127 D N -0.388 119.914 120.400 -0.162 0.000 2.144 127 D HA -0.135 4.505 4.640 0.000 0.000 0.200 127 D C 2.303 178.606 176.300 0.004 0.000 0.978 127 D CA 1.050 55.020 54.000 -0.050 0.000 0.833 127 D CB -0.032 40.756 40.800 -0.020 0.000 0.961 127 D HN 0.370 nan 8.370 nan 0.000 0.470 128 K N -0.065 120.320 120.400 -0.025 0.000 2.097 128 K HA -0.004 4.316 4.320 0.000 0.000 0.205 128 K C 2.077 178.677 176.600 0.001 0.000 1.050 128 K CA 0.950 57.231 56.287 -0.011 0.000 0.938 128 K CB -0.020 32.468 32.500 -0.020 0.000 0.718 128 K HN 0.053 nan 8.250 nan 0.000 0.442 129 A N 0.858 123.672 122.820 -0.010 0.000 1.873 129 A HA -0.204 4.116 4.320 0.000 0.000 0.215 129 A C 2.068 179.710 177.584 0.098 0.000 1.186 129 A CA 1.263 53.315 52.037 0.025 0.000 0.616 129 A CB -0.801 18.198 19.000 -0.003 0.000 0.823 129 A HN 0.373 nan 8.150 nan 0.000 0.442 130 Y N 0.664 120.929 120.300 -0.058 0.000 2.128 130 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 130 Y C 2.479 178.428 175.900 0.083 0.000 1.154 130 Y CA 2.156 60.283 58.100 0.045 0.000 1.149 130 Y CB -0.497 37.951 38.460 -0.021 0.000 0.976 130 Y HN 0.277 nan 8.280 nan 0.000 0.505 131 R N -0.862 119.607 120.500 -0.051 0.000 2.083 131 R HA -0.151 4.189 4.340 0.000 0.000 0.237 131 R C 2.313 178.534 176.300 -0.131 0.000 1.137 131 R CA 2.207 58.221 56.100 -0.143 0.000 0.951 131 R CB -0.789 29.485 30.300 -0.044 0.000 0.851 131 R HN 0.277 nan 8.270 nan 0.000 0.434 132 T N 0.059 114.585 114.554 -0.046 0.000 2.788 132 T HA -0.205 4.146 4.350 0.000 0.000 0.268 132 T C 1.301 175.989 174.700 -0.020 0.000 1.044 132 T CA 1.499 63.584 62.100 -0.026 0.000 1.139 132 T CB -0.410 68.466 68.868 0.013 0.000 0.867 132 T HN 0.304 nan 8.240 nan 0.000 0.454 133 Y N 1.960 122.185 120.300 -0.126 0.000 2.070 133 Y HA -0.119 4.431 4.550 0.000 0.000 0.280 133 Y C 2.010 177.791 175.900 -0.198 0.000 1.148 133 Y CA 1.137 59.162 58.100 -0.126 0.000 1.125 133 Y CB -0.788 37.617 38.460 -0.092 0.000 0.975 133 Y HN 0.123 nan 8.280 nan 0.000 0.492 134 L N 0.247 121.135 121.223 -0.558 0.000 2.042 134 L HA -0.242 4.098 4.340 0.000 0.000 0.210 134 L C 2.631 179.273 176.870 -0.380 0.000 1.076 134 L CA 1.950 56.423 54.840 -0.612 0.000 0.749 134 L CB -0.665 41.068 42.059 -0.543 0.000 0.893 134 L HN 0.357 nan 8.230 nan 0.000 0.432 135 E N 0.426 120.470 120.200 -0.261 0.000 2.085 135 E HA -0.236 4.114 4.350 0.000 0.000 0.194 135 E C 2.350 178.856 176.600 -0.156 0.000 0.994 135 E CA 1.156 57.456 56.400 -0.166 0.000 0.801 135 E CB -0.003 29.630 29.700 -0.112 0.000 0.743 135 E HN 0.467 nan 8.360 nan 0.000 0.453 136 L N 0.595 121.717 121.223 -0.169 0.000 2.056 136 L HA -0.191 4.149 4.340 0.000 0.000 0.207 136 L C 2.490 179.259 176.870 -0.167 0.000 1.078 136 L CA 0.418 55.181 54.840 -0.129 0.000 0.749 136 L CB -0.366 41.650 42.059 -0.072 0.000 0.901 136 L HN 0.249 nan 8.230 nan 0.000 0.433 137 I N 0.167 120.555 120.570 -0.304 0.000 2.113 137 I HA -0.288 3.882 4.170 0.000 0.000 0.238 137 I C 2.478 178.495 176.117 -0.168 0.000 1.070 137 I CA 1.591 62.726 61.300 -0.275 0.000 1.332 137 I CB -1.078 36.650 38.000 -0.454 0.000 1.044 137 I HN 0.362 nan 8.210 nan 0.000 0.402 138 E N 0.505 120.600 120.200 -0.176 0.000 2.273 138 E HA -0.186 4.164 4.350 0.000 0.000 0.198 138 E C 2.043 178.596 176.600 -0.079 0.000 1.002 138 E CA 1.256 57.589 56.400 -0.111 0.000 0.828 138 E CB 0.056 29.691 29.700 -0.109 0.000 0.747 138 E HN 0.378 nan 8.360 nan 0.000 0.491 139 S N -1.263 114.388 115.700 -0.082 0.000 2.561 139 S HA 0.064 4.534 4.470 0.000 0.000 0.225 139 S C 1.265 175.840 174.600 -0.040 0.000 0.977 139 S CA 0.612 58.779 58.200 -0.055 0.000 0.926 139 S CB 0.735 63.903 63.200 -0.053 0.000 0.769 139 S HN 0.522 nan 8.310 nan 0.000 0.533 140 G N 0.640 109.414 108.800 -0.044 0.000 2.179 140 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 140 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 140 G C 0.067 174.957 174.900 -0.016 0.000 0.990 140 G CA -0.202 44.883 45.100 -0.024 0.000 0.646 140 G HN 0.363 nan 8.290 nan 0.000 0.517 141 V N 2.371 122.269 119.914 -0.027 0.000 2.508 141 V HA 0.357 4.477 4.120 0.000 0.000 0.281 141 V C -1.234 174.863 176.094 0.005 0.000 1.041 141 V CA -0.988 61.307 62.300 -0.009 0.000 1.016 141 V CB 1.089 32.905 31.823 -0.013 0.000 0.984 141 V HN 0.155 nan 8.190 nan 0.000 0.478 142 P HA 0.184 nan 4.420 nan 0.000 0.268 142 P C 0.728 178.069 177.300 0.067 0.000 1.205 142 P CA -0.105 63.022 63.100 0.045 0.000 0.771 142 P CB 0.564 32.290 31.700 0.042 0.000 0.858 143 R N 2.149 122.705 120.500 0.093 0.000 2.103 143 R HA -0.224 4.116 4.340 0.000 0.000 0.242 143 R C 2.026 178.391 176.300 0.109 0.000 1.142 143 R CA 2.068 58.265 56.100 0.161 0.000 0.960 143 R CB -0.393 30.012 30.300 0.174 0.000 0.858 143 R HN 0.678 nan 8.270 nan 0.000 0.439 144 E N -0.010 120.195 120.200 0.008 0.000 2.267 144 E HA -0.157 4.193 4.350 0.000 0.000 0.197 144 E C 1.497 178.104 176.600 0.012 0.000 0.998 144 E CA 1.413 57.790 56.400 -0.037 0.000 0.830 144 E CB -0.033 29.599 29.700 -0.112 0.000 0.751 144 E HN 0.158 nan 8.360 nan 0.000 0.491 145 V N 0.902 120.842 119.914 0.043 0.000 2.690 145 V HA 0.076 4.196 4.120 0.000 0.000 0.240 145 V C 2.415 178.563 176.094 0.090 0.000 1.078 145 V CA 1.032 63.362 62.300 0.050 0.000 1.102 145 V CB -0.055 31.791 31.823 0.038 0.000 0.800 145 V HN 0.428 nan 8.190 nan 0.000 0.479 146 A N 0.376 123.277 122.820 0.135 0.000 1.940 146 A HA -0.223 4.097 4.320 0.000 0.000 0.219 146 A C 2.229 180.012 177.584 0.331 0.000 1.176 146 A CA 1.716 53.886 52.037 0.221 0.000 0.631 146 A CB -0.509 18.612 19.000 0.200 0.000 0.814 146 A HN 0.496 nan 8.150 nan 0.000 0.446 147 R N -0.013 120.644 120.500 0.262 0.000 2.328 147 R HA 0.003 4.343 4.340 0.000 0.000 0.207 147 R C 1.836 178.158 176.300 0.037 0.000 1.056 147 R CA 1.029 57.162 56.100 0.055 0.000 1.016 147 R CB -0.594 29.719 30.300 0.022 0.000 0.872 147 R HN 0.872 nan 8.270 nan 0.000 0.471 148 I N -1.507 119.103 120.570 0.067 0.000 2.916 148 I HA -0.110 4.060 4.170 0.000 0.000 0.267 148 I C 1.706 177.855 176.117 0.053 0.000 1.263 148 I CA 0.901 62.230 61.300 0.048 0.000 1.471 148 I CB -0.134 37.890 38.000 0.041 0.000 1.089 148 I HN -0.087 nan 8.210 nan 0.000 0.468 149 V N -0.631 119.327 119.914 0.074 0.000 3.541 149 V HA 0.239 4.359 4.120 0.000 0.000 0.267 149 V C 1.088 177.229 176.094 0.078 0.000 1.213 149 V CA -0.059 62.286 62.300 0.074 0.000 1.149 149 V CB -1.005 30.873 31.823 0.091 0.000 0.822 149 V HN 0.289 nan 8.190 nan 0.000 0.462 150 L N 3.038 124.307 121.223 0.076 0.000 2.426 150 L HA 0.364 4.704 4.340 0.000 0.000 0.271 150 L C -1.599 175.361 176.870 0.150 0.000 1.169 150 L CA -1.543 53.381 54.840 0.139 0.000 0.836 150 L CB 0.242 42.377 42.059 0.126 0.000 1.112 150 L HN 0.166 nan 8.230 nan 0.000 0.465 151 P HA 0.085 nan 4.420 nan 0.000 0.274 151 P C 0.666 178.077 177.300 0.186 0.000 1.237 151 P CA -0.473 62.718 63.100 0.152 0.000 0.793 151 P CB 1.020 32.786 31.700 0.110 0.000 0.977 152 L N 0.733 122.037 121.223 0.133 0.000 2.450 152 L HA -0.152 4.188 4.340 0.000 0.000 0.224 152 L C 1.805 178.855 176.870 0.300 0.000 1.149 152 L CA 1.036 55.976 54.840 0.167 0.000 0.816 152 L CB -0.975 41.158 42.059 0.123 0.000 0.932 152 L HN 0.504 nan 8.230 nan 0.000 0.449 153 N N 0.357 119.241 118.700 0.305 0.000 2.322 153 N HA -0.022 4.718 4.740 0.000 0.000 0.194 153 N C 0.432 176.064 175.510 0.203 0.000 1.126 153 N CA -0.229 53.059 53.050 0.396 0.000 0.845 153 N CB -0.127 38.580 38.487 0.366 0.000 0.976 153 N HN 0.191 nan 8.380 nan 0.000 0.475 154 L N 1.151 122.460 121.223 0.143 0.000 2.453 154 L HA 0.206 4.546 4.340 0.000 0.000 0.272 154 L C -0.601 176.115 176.870 -0.256 0.000 1.182 154 L CA -0.419 54.300 54.840 -0.201 0.000 0.858 154 L CB 0.033 42.003 42.059 -0.148 0.000 1.120 154 L HN 0.032 nan 8.230 nan 0.000 0.474 155 Y N 3.670 123.807 120.300 -0.271 0.000 2.319 155 Y HA 0.390 4.940 4.550 0.000 0.000 0.328 155 Y C 0.877 176.657 175.900 -0.200 0.000 1.133 155 Y CA 0.456 58.434 58.100 -0.204 0.000 1.265 155 Y CB 1.297 39.636 38.460 -0.202 0.000 1.218 155 Y HN 0.736 nan 8.280 nan 0.000 0.508 156 T N 3.959 118.507 114.554 -0.010 0.000 2.907 156 T HA 0.691 5.041 4.350 0.000 0.000 0.290 156 T C -0.872 173.836 174.700 0.013 0.000 1.066 156 T CA -0.845 61.256 62.100 0.002 0.000 1.012 156 T CB 0.963 69.846 68.868 0.026 0.000 1.184 156 T HN 0.662 nan 8.240 nan 0.000 0.522 157 R N 0.852 121.401 120.500 0.082 0.000 2.725 157 R HA 0.728 5.068 4.340 0.000 0.000 0.277 157 R C -1.510 174.972 176.300 0.303 0.000 0.987 157 R CA -0.741 55.399 56.100 0.067 0.000 0.901 157 R CB 1.886 32.254 30.300 0.114 0.000 1.207 157 R HN 0.657 nan 8.270 nan 0.000 0.463 158 F N -0.859 119.225 119.950 0.223 0.000 2.678 158 F HA 0.554 5.081 4.527 0.000 0.000 0.308 158 F C -1.777 174.314 175.800 0.484 0.000 1.118 158 F CA -1.348 56.835 58.000 0.305 0.000 0.959 158 F CB 0.847 40.000 39.000 0.255 0.000 1.305 158 F HN 0.171 nan 8.300 nan 0.000 0.443 159 F N 2.405 122.577 119.950 0.369 0.000 2.404 159 F HA 0.458 4.985 4.527 0.000 0.000 0.339 159 F C -0.924 175.161 175.800 0.475 0.000 1.105 159 F CA -0.869 57.305 58.000 0.290 0.000 1.087 159 F CB 1.503 40.592 39.000 0.149 0.000 1.143 159 F HN 0.678 nan 8.300 nan 0.000 0.491 160 W N 4.607 126.055 121.300 0.247 0.000 2.499 160 W HA 0.489 5.149 4.660 0.000 0.000 0.320 160 W C -1.194 175.373 176.519 0.081 0.000 1.010 160 W CA -1.099 56.326 57.345 0.132 0.000 1.267 160 W CB 1.560 31.139 29.460 0.198 0.000 1.316 160 W HN 0.292 nan 8.180 nan 0.000 0.431 161 T N 5.592 120.094 114.554 -0.087 0.000 2.758 161 T HA 0.577 4.927 4.350 0.000 0.000 0.285 161 T C -1.216 173.234 174.700 -0.416 0.000 0.981 161 T CA -0.373 61.604 62.100 -0.206 0.000 0.965 161 T CB 1.166 69.990 68.868 -0.074 0.000 0.927 161 T HN 0.318 nan 8.240 nan 0.000 0.448 162 V N 5.374 124.998 119.914 -0.483 0.000 3.012 162 V HA 0.571 4.691 4.120 0.000 0.000 0.307 162 V C -0.910 175.059 176.094 -0.209 0.000 1.166 162 V CA -1.110 60.907 62.300 -0.472 0.000 0.974 162 V CB 2.173 33.389 31.823 -1.010 0.000 1.040 162 V HN 0.996 nan 8.190 nan 0.000 0.428 163 N N 4.584 123.211 118.700 -0.122 0.000 2.434 163 N HA 0.431 5.171 4.740 0.000 0.000 0.266 163 N C 0.995 176.504 175.510 -0.002 0.000 1.223 163 N CA -0.025 53.009 53.050 -0.027 0.000 0.972 163 N CB 2.133 40.595 38.487 -0.041 0.000 1.207 163 N HN 0.815 nan 8.380 nan 0.000 0.525 164 A N 0.954 123.836 122.820 0.103 0.000 1.908 164 A HA -0.231 4.089 4.320 0.000 0.000 0.218 164 A C 2.331 179.874 177.584 -0.069 0.000 1.181 164 A CA 1.431 53.492 52.037 0.039 0.000 0.627 164 A CB -0.807 18.390 19.000 0.328 0.000 0.818 164 A HN 0.894 nan 8.150 nan 0.000 0.445 165 R N -0.564 119.975 120.500 0.064 0.000 2.083 165 R HA -0.135 4.205 4.340 0.000 0.000 0.237 165 R C 2.450 178.751 176.300 0.002 0.000 1.137 165 R CA 1.952 58.087 56.100 0.058 0.000 0.951 165 R CB -0.437 29.942 30.300 0.132 0.000 0.851 165 R HN 0.466 nan 8.270 nan 0.000 0.434 166 S N 0.332 116.038 115.700 0.009 0.000 2.383 166 S HA -0.088 4.382 4.470 0.000 0.000 0.227 166 S C 1.929 176.548 174.600 0.032 0.000 1.026 166 S CA 1.005 59.240 58.200 0.057 0.000 0.981 166 S CB -0.246 62.995 63.200 0.069 0.000 0.818 166 S HN 0.453 nan 8.310 nan 0.000 0.472 167 L N 0.641 121.778 121.223 -0.142 0.000 2.046 167 L HA -0.079 4.261 4.340 0.000 0.000 0.208 167 L C 2.433 179.178 176.870 -0.208 0.000 1.077 167 L CA 1.674 56.365 54.840 -0.247 0.000 0.747 167 L CB -0.286 41.409 42.059 -0.607 0.000 0.896 167 L HN 0.405 nan 8.230 nan 0.000 0.432 168 M N -0.565 118.814 119.600 -0.368 0.000 2.159 168 M HA -0.224 4.256 4.480 0.000 0.000 0.263 168 M C 1.838 178.112 176.300 -0.044 0.000 1.063 168 M CA 2.082 57.083 55.300 -0.498 0.000 1.110 168 M CB -0.574 31.564 32.600 -0.770 0.000 1.374 168 M HN 0.387 nan 8.290 nan 0.000 0.411 169 N N -0.074 118.663 118.700 0.061 0.000 2.188 169 N HA -0.164 4.576 4.740 0.000 0.000 0.184 169 N C 1.593 177.220 175.510 0.195 0.000 1.018 169 N CA 1.013 54.164 53.050 0.168 0.000 0.858 169 N CB -0.162 38.437 38.487 0.186 0.000 0.989 169 N HN 0.212 nan 8.380 nan 0.000 0.426 170 F N 1.740 121.691 119.950 0.002 0.000 2.134 170 F HA -0.061 4.466 4.527 0.000 0.000 0.299 170 F C 1.739 177.463 175.800 -0.128 0.000 1.097 170 F CA 1.138 59.014 58.000 -0.207 0.000 1.264 170 F CB -0.133 38.729 39.000 -0.229 0.000 1.001 170 F HN -0.040 nan 8.300 nan 0.000 0.479 171 L N 0.099 121.363 121.223 0.067 0.000 2.141 171 L HA -0.203 4.137 4.340 0.000 0.000 0.209 171 L C 2.178 179.180 176.870 0.220 0.000 1.094 171 L CA 0.856 55.752 54.840 0.093 0.000 0.763 171 L CB -0.868 41.359 42.059 0.280 0.000 0.908 171 L HN 0.166 nan 8.230 nan 0.000 0.437 172 N N 0.370 119.249 118.700 0.298 0.000 2.120 172 N HA -0.141 4.599 4.740 0.000 0.000 0.188 172 N C 1.881 177.402 175.510 0.018 0.000 1.024 172 N CA 1.364 54.551 53.050 0.227 0.000 0.852 172 N CB -0.150 38.452 38.487 0.192 0.000 1.003 172 N HN 0.321 nan 8.380 nan 0.000 0.424 173 L N -0.072 121.129 121.223 -0.036 0.000 2.202 173 L HA 0.099 4.439 4.340 0.000 0.000 0.205 173 L C 1.988 178.740 176.870 -0.196 0.000 1.083 173 L CA 0.517 55.304 54.840 -0.088 0.000 0.790 173 L CB 0.019 42.092 42.059 0.022 0.000 0.942 173 L HN -0.036 nan 8.230 nan 0.000 0.452 174 R N 0.492 120.737 120.500 -0.425 0.000 2.206 174 R HA 0.257 4.597 4.340 0.000 0.000 0.198 174 R C 1.018 177.134 176.300 -0.307 0.000 0.986 174 R CA 0.588 56.377 56.100 -0.519 0.000 1.029 174 R CB -0.296 29.303 30.300 -1.168 0.000 0.966 174 R HN 0.103 nan 8.270 nan 0.000 0.487 175 A N 2.043 124.754 122.820 -0.183 0.000 3.091 175 A HA 0.288 4.608 4.320 0.000 0.000 0.264 175 A C -0.963 176.675 177.584 0.089 0.000 1.673 175 A CA -0.119 51.913 52.037 -0.009 0.000 1.362 175 A CB -0.542 18.514 19.000 0.093 0.000 1.137 175 A HN 0.133 nan 8.150 nan 0.000 0.617 176 D N -0.973 119.433 120.400 0.009 0.000 2.654 176 D HA 0.291 4.931 4.640 0.000 0.000 0.231 176 D C 1.188 177.528 176.300 0.066 0.000 1.239 176 D CA 0.245 54.254 54.000 0.016 0.000 0.790 176 D CB 1.178 41.930 40.800 -0.080 0.000 1.480 176 D HN 0.098 nan 8.370 nan 0.000 0.442 177 S N 0.942 116.719 115.700 0.128 0.000 2.419 177 S HA -0.230 4.240 4.470 0.000 0.000 0.235 177 S C 1.387 176.122 174.600 0.225 0.000 1.019 177 S CA 1.138 59.447 58.200 0.183 0.000 0.982 177 S CB -0.485 62.824 63.200 0.181 0.000 0.789 177 S HN 0.587 nan 8.310 nan 0.000 0.490 178 H N 2.229 121.302 119.070 0.005 0.000 2.495 178 H HA 0.520 5.076 4.556 0.000 0.000 0.287 178 H C 1.214 176.548 175.328 0.010 0.000 1.033 178 H CA 0.128 56.180 56.048 0.006 0.000 1.307 178 H CB -0.728 29.025 29.762 -0.014 0.000 1.401 178 H HN 0.648 nan 8.280 nan 0.000 0.555 179 A N 0.554 123.446 122.820 0.120 0.000 2.304 179 A HA 0.223 4.543 4.320 0.000 0.000 0.271 179 A C 0.330 177.964 177.584 0.083 0.000 1.091 179 A CA -0.567 51.501 52.037 0.051 0.000 0.812 179 A CB 0.346 19.323 19.000 -0.038 0.000 1.056 179 A HN 0.406 nan 8.150 nan 0.000 0.489 180 Q N 0.257 120.111 119.800 0.090 0.000 2.361 180 Q HA -0.025 4.315 4.340 0.000 0.000 0.276 180 Q C 0.612 176.730 176.000 0.197 0.000 1.022 180 Q CA 0.132 56.036 55.803 0.168 0.000 0.898 180 Q CB 0.306 29.159 28.738 0.191 0.000 1.246 180 Q HN 0.814 nan 8.270 nan 0.000 0.410 181 W N 3.977 125.340 121.300 0.105 0.000 2.321 181 W HA -0.267 4.393 4.660 0.000 0.000 0.306 181 W C 1.259 177.837 176.519 0.098 0.000 1.217 181 W CA 2.013 59.419 57.345 0.101 0.000 1.257 181 W CB 0.166 29.701 29.460 0.126 0.000 1.145 181 W HN 0.845 nan 8.180 nan 0.000 0.509 182 E N 0.179 120.530 120.200 0.251 0.000 2.058 182 E HA -0.257 4.094 4.350 0.000 0.000 0.194 182 E C 2.156 178.701 176.600 -0.091 0.000 0.997 182 E CA 2.079 58.482 56.400 0.004 0.000 0.801 182 E CB -0.861 28.938 29.700 0.165 0.000 0.746 182 E HN 0.456 nan 8.360 nan 0.000 0.450 183 I N 0.337 120.871 120.570 -0.061 0.000 2.676 183 I HA -0.250 3.920 4.170 0.000 0.000 0.259 183 I C 1.809 177.826 176.117 -0.167 0.000 1.194 183 I CA 0.822 62.057 61.300 -0.108 0.000 1.473 183 I CB 0.055 37.941 38.000 -0.190 0.000 1.096 183 I HN 0.148 nan 8.210 nan 0.000 0.443 184 Q N 0.053 119.729 119.800 -0.206 0.000 2.084 184 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 184 Q C 2.096 177.928 176.000 -0.279 0.000 0.978 184 Q CA 1.330 56.996 55.803 -0.229 0.000 0.844 184 Q CB -0.044 28.566 28.738 -0.213 0.000 0.898 184 Q HN 0.518 nan 8.270 nan 0.000 0.426 185 Q N -0.430 119.104 119.800 -0.443 0.000 2.124 185 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 185 Q C 1.752 177.556 176.000 -0.327 0.000 0.977 185 Q CA 1.482 57.001 55.803 -0.474 0.000 0.850 185 Q CB -0.446 27.851 28.738 -0.736 0.000 0.901 185 Q HN 0.526 nan 8.270 nan 0.000 0.429 186 Y N 0.658 120.813 120.300 -0.242 0.000 2.200 186 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 186 Y C 2.428 178.247 175.900 -0.136 0.000 1.137 186 Y CA 1.072 59.094 58.100 -0.131 0.000 1.163 186 Y CB -0.525 37.896 38.460 -0.066 0.000 0.988 186 Y HN 0.131 nan 8.280 nan 0.000 0.518 187 A N -0.152 122.639 122.820 -0.049 0.000 1.972 187 A HA -0.149 4.171 4.320 0.000 0.000 0.219 187 A C 2.183 179.767 177.584 -0.001 0.000 1.169 187 A CA 1.380 53.402 52.037 -0.025 0.000 0.635 187 A CB -1.003 17.872 19.000 -0.208 0.000 0.810 187 A HN 0.499 nan 8.150 nan 0.000 0.446 188 L N -1.115 120.076 121.223 -0.054 0.000 2.093 188 L HA -0.152 4.188 4.340 0.000 0.000 0.208 188 L C 3.057 179.909 176.870 -0.030 0.000 1.085 188 L CA 0.937 55.755 54.840 -0.037 0.000 0.755 188 L CB -0.432 41.581 42.059 -0.076 0.000 0.904 188 L HN 0.442 nan 8.230 nan 0.000 0.435 189 A N 0.078 122.867 122.820 -0.051 0.000 1.898 189 A HA -0.144 4.176 4.320 0.000 0.000 0.216 189 A C 2.146 179.733 177.584 0.005 0.000 1.181 189 A CA 1.082 53.099 52.037 -0.033 0.000 0.620 189 A CB -0.387 18.579 19.000 -0.057 0.000 0.819 189 A HN 0.234 nan 8.150 nan 0.000 0.442 190 I N 0.143 120.710 120.570 -0.005 0.000 2.226 190 I HA -0.241 3.929 4.170 0.000 0.000 0.245 190 I C 2.918 179.055 176.117 0.032 0.000 1.100 190 I CA 1.509 62.767 61.300 -0.071 0.000 1.374 190 I CB -1.557 36.389 38.000 -0.090 0.000 1.057 190 I HN 0.366 nan 8.210 nan 0.000 0.413 191 A N 0.576 123.443 122.820 0.078 0.000 1.933 191 A HA -0.211 4.109 4.320 0.000 0.000 0.218 191 A C 2.472 179.994 177.584 -0.104 0.000 1.175 191 A CA 1.277 53.397 52.037 0.139 0.000 0.628 191 A CB -0.512 18.617 19.000 0.214 0.000 0.814 191 A HN 0.226 nan 8.150 nan 0.000 0.444 192 R N 0.334 120.783 120.500 -0.086 0.000 2.070 192 R HA -0.080 4.260 4.340 0.000 0.000 0.233 192 R C 1.887 178.119 176.300 -0.113 0.000 1.137 192 R CA 2.010 58.025 56.100 -0.142 0.000 0.945 192 R CB -0.806 29.454 30.300 -0.066 0.000 0.845 192 R HN 0.595 nan 8.270 nan 0.000 0.430 193 I N 0.308 120.888 120.570 0.016 0.000 2.286 193 I HA -0.264 3.906 4.170 0.000 0.000 0.248 193 I C 2.279 178.468 176.117 0.120 0.000 1.115 193 I CA 0.893 62.252 61.300 0.099 0.000 1.392 193 I CB -0.426 37.733 38.000 0.265 0.000 1.065 193 I HN 0.062 nan 8.210 nan 0.000 0.418 194 F N 2.246 122.122 119.950 -0.123 0.000 2.134 194 F HA -0.233 4.294 4.527 0.000 0.000 0.299 194 F C 2.452 178.169 175.800 -0.138 0.000 1.097 194 F CA 1.743 59.647 58.000 -0.160 0.000 1.264 194 F CB -0.496 38.394 39.000 -0.183 0.000 1.001 194 F HN -0.085 nan 8.300 nan 0.000 0.479 195 K N 0.336 120.399 120.400 -0.562 0.000 2.057 195 K HA -0.220 4.100 4.320 0.000 0.000 0.206 195 K C 2.250 178.653 176.600 -0.329 0.000 1.050 195 K CA 1.617 57.433 56.287 -0.786 0.000 0.935 195 K CB -0.466 31.317 32.500 -1.196 0.000 0.715 195 K HN 0.395 nan 8.250 nan 0.000 0.439 196 E N 0.334 120.416 120.200 -0.197 0.000 2.110 196 E HA -0.184 4.166 4.350 0.000 0.000 0.193 196 E C 1.510 178.074 176.600 -0.060 0.000 0.988 196 E CA 1.067 57.407 56.400 -0.100 0.000 0.804 196 E CB 0.259 29.926 29.700 -0.055 0.000 0.745 196 E HN 0.167 nan 8.360 nan 0.000 0.458 197 K N -0.526 119.884 120.400 0.017 0.000 2.186 197 K HA 0.030 4.351 4.320 0.000 0.000 0.202 197 K C 0.866 177.478 176.600 0.020 0.000 1.052 197 K CA 0.404 56.730 56.287 0.065 0.000 0.965 197 K CB 0.284 32.941 32.500 0.262 0.000 0.746 197 K HN 0.112 nan 8.250 nan 0.000 0.457 198 C N 2.628 121.921 119.300 -0.012 0.000 3.495 198 C HA 0.230 4.690 4.460 0.000 0.000 0.201 198 C C -1.407 173.503 174.990 -0.133 0.000 1.408 198 C CA -1.223 57.763 59.018 -0.053 0.000 1.367 198 C CB 0.902 28.715 27.740 0.122 0.000 1.845 198 C HN 0.206 nan 8.230 nan 0.000 0.500 199 P HA -0.157 nan 4.420 nan 0.000 0.216 199 P C 1.247 178.698 177.300 0.252 0.000 1.153 199 P CA 1.850 64.964 63.100 0.023 0.000 0.858 199 P CB 0.120 31.814 31.700 -0.010 0.000 0.789 200 W N 0.534 121.885 121.300 0.085 0.000 2.379 200 W HA -0.034 4.626 4.660 0.000 0.000 0.307 200 W C 2.563 179.168 176.519 0.144 0.000 1.200 200 W CA 1.201 58.618 57.345 0.121 0.000 1.297 200 W CB -2.419 27.122 29.460 0.134 0.000 1.140 200 W HN 0.007 nan 8.180 nan 0.000 0.507 201 T N 0.731 115.510 114.554 0.376 0.000 2.746 201 T HA -0.220 4.130 4.350 0.000 0.000 0.267 201 T C 1.609 176.392 174.700 0.139 0.000 1.039 201 T CA 1.547 63.819 62.100 0.287 0.000 1.142 201 T CB -0.750 68.332 68.868 0.356 0.000 0.866 201 T HN -0.015 nan 8.240 nan 0.000 0.444 202 F N 2.296 122.135 119.950 -0.185 0.000 2.102 202 F HA -0.110 4.417 4.527 0.000 0.000 0.298 202 F C 2.391 178.231 175.800 0.067 0.000 1.105 202 F CA 1.306 59.185 58.000 -0.202 0.000 1.239 202 F CB -0.181 38.565 39.000 -0.422 0.000 0.991 202 F HN -0.003 nan 8.300 nan 0.000 0.474 203 E N 0.490 120.763 120.200 0.122 0.000 2.077 203 E HA -0.180 4.170 4.350 0.000 0.000 0.193 203 E C 2.410 179.023 176.600 0.023 0.000 0.989 203 E CA 1.187 57.614 56.400 0.044 0.000 0.800 203 E CB -0.939 28.855 29.700 0.156 0.000 0.746 203 E HN 0.480 nan 8.360 nan 0.000 0.452 204 A N 0.915 123.820 122.820 0.141 0.000 1.902 204 A HA -0.178 4.142 4.320 0.000 0.000 0.217 204 A C 2.084 179.784 177.584 0.194 0.000 1.181 204 A CA 1.271 53.447 52.037 0.232 0.000 0.623 204 A CB -0.785 18.373 19.000 0.264 0.000 0.818 204 A HN 0.280 nan 8.150 nan 0.000 0.443 205 F N 0.966 120.877 119.950 -0.065 0.000 2.069 205 F HA -0.186 4.341 4.527 0.000 0.000 0.298 205 F C 1.915 177.639 175.800 -0.128 0.000 1.113 205 F CA 1.794 59.733 58.000 -0.102 0.000 1.214 205 F CB -0.538 38.383 39.000 -0.132 0.000 0.978 205 F HN 0.152 nan 8.300 nan 0.000 0.474 206 L N 0.207 121.146 121.223 -0.473 0.000 2.017 206 L HA -0.248 4.092 4.340 0.000 0.000 0.208 206 L C 2.628 179.303 176.870 -0.325 0.000 1.073 206 L CA 2.056 56.580 54.840 -0.527 0.000 0.745 206 L CB -0.929 40.833 42.059 -0.494 0.000 0.894 206 L HN 0.155 nan 8.230 nan 0.000 0.432 207 K N -0.508 119.724 120.400 -0.281 0.000 2.097 207 K HA -0.178 4.142 4.320 0.000 0.000 0.205 207 K C 1.752 178.008 176.600 -0.574 0.000 1.050 207 K CA 1.641 57.675 56.287 -0.421 0.000 0.938 207 K CB 0.043 32.254 32.500 -0.483 0.000 0.718 207 K HN 0.261 nan 8.250 nan 0.000 0.442 208 Y N -2.128 118.099 120.300 -0.122 0.000 2.526 208 Y HA 0.313 4.863 4.550 0.000 0.000 0.265 208 Y C 1.615 177.447 175.900 -0.114 0.000 1.092 208 Y CA 0.178 58.212 58.100 -0.111 0.000 1.277 208 Y CB 0.929 39.339 38.460 -0.085 0.000 1.228 208 Y HN 0.107 nan 8.280 nan 0.000 0.507 209 A N -1.685 121.135 122.820 0.000 0.000 2.312 209 A HA 0.108 4.428 4.320 0.000 0.000 0.215 209 A C -0.289 177.198 177.584 -0.161 0.000 1.256 209 A CA -0.221 51.818 52.037 0.003 0.000 0.966 209 A CB -0.454 18.673 19.000 0.212 0.000 1.053 209 A HN 0.246 nan 8.150 nan 0.000 0.510 210 Y N 2.929 122.755 120.300 -0.790 0.000 2.770 210 Y HA 0.117 4.667 4.550 0.000 0.000 0.342 210 Y C 1.009 176.682 175.900 -0.377 0.000 1.221 210 Y CA 0.219 57.768 58.100 -0.918 0.000 1.560 210 Y CB 0.385 38.135 38.460 -1.184 0.000 1.213 210 Y HN 0.211 nan 8.280 nan 0.000 0.525 211 K N 4.153 124.256 120.400 -0.494 0.000 2.361 211 K HA 0.149 4.469 4.320 0.000 0.000 0.196 211 K C 1.262 177.434 176.600 -0.714 0.000 1.039 211 K CA 0.489 56.493 56.287 -0.472 0.000 1.001 211 K CB 0.222 32.587 32.500 -0.225 0.000 0.795 211 K HN 0.806 nan 8.250 nan 0.000 0.495 212 G N 1.789 109.870 108.800 -1.198 0.000 2.525 212 G HA2 -0.065 3.895 3.960 0.000 0.000 0.276 212 G HA3 -0.065 3.895 3.960 0.000 0.000 0.276 212 G C 0.226 174.569 174.900 -0.928 0.000 1.388 212 G CA 0.112 44.662 45.100 -0.917 0.000 1.050 212 G HN 0.267 nan 8.290 nan 0.000 0.520 213 D N -2.162 118.057 120.400 -0.302 0.000 2.526 213 D HA -0.093 4.547 4.640 0.000 0.000 0.293 213 D C 2.363 178.750 176.300 0.145 0.000 1.081 213 D CA 0.529 54.478 54.000 -0.084 0.000 0.924 213 D CB -0.246 40.517 40.800 -0.062 0.000 1.498 213 D HN 0.493 nan 8.370 nan 0.000 0.497 214 I N -0.159 120.515 120.570 0.174 0.000 2.423 214 I HA -0.168 4.002 4.170 0.000 0.000 0.254 214 I C 2.010 178.218 176.117 0.152 0.000 1.151 214 I CA 1.076 62.467 61.300 0.152 0.000 1.421 214 I CB -0.436 37.632 38.000 0.114 0.000 1.079 214 I HN -0.091 nan 8.210 nan 0.000 0.431 215 L N 0.710 122.053 121.223 0.200 0.000 2.395 215 L HA 0.005 4.345 4.340 0.000 0.000 0.218 215 L C 2.262 179.146 176.870 0.022 0.000 1.130 215 L CA 0.835 55.674 54.840 -0.002 0.000 0.826 215 L CB -0.432 41.384 42.059 -0.405 0.000 0.941 215 L HN 0.211 nan 8.230 nan 0.000 0.451 216 K N -0.143 120.339 120.400 0.137 0.000 2.487 216 K HA -0.020 4.300 4.320 0.000 0.000 0.192 216 K C 1.113 177.740 176.600 0.045 0.000 1.027 216 K CA 0.569 56.899 56.287 0.071 0.000 1.054 216 K CB 0.288 32.839 32.500 0.084 0.000 0.824 216 K HN 0.391 nan 8.250 nan 0.000 0.510 217 E N -0.468 119.766 120.200 0.057 0.000 2.444 217 E HA 0.062 4.412 4.350 0.000 0.000 0.209 217 E C -0.402 176.226 176.600 0.046 0.000 0.806 217 E CA 0.011 56.438 56.400 0.044 0.000 1.240 217 E CB 1.027 30.754 29.700 0.044 0.000 1.238 217 E HN -0.119 nan 8.360 nan 0.000 0.591 218 V N 3.310 123.257 119.914 0.055 0.000 2.408 218 V HA 0.061 4.181 4.120 0.000 0.000 0.267 218 V C 0.237 176.363 176.094 0.053 0.000 1.047 218 V CA -0.070 62.261 62.300 0.051 0.000 0.937 218 V CB 0.946 32.800 31.823 0.052 0.000 0.999 218 V HN 0.197 nan 8.190 nan 0.000 0.472 219 Q N 3.658 123.485 119.800 0.045 0.000 2.269 219 Q HA 0.259 4.599 4.340 0.000 0.000 0.300 219 Q C -0.050 175.975 176.000 0.042 0.000 1.070 219 Q CA 0.495 56.325 55.803 0.045 0.000 0.957 219 Q CB 0.367 29.124 28.738 0.031 0.000 1.131 219 Q HN 0.683 nan 8.270 nan 0.000 0.377 220 V N 0.000 119.951 119.914 0.062 0.000 2.409 220 V HA 0.000 4.120 4.120 0.000 0.000 0.244 220 V CA 0.000 62.303 62.300 0.005 0.000 1.235 220 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556