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 2wyj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXXXEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.073 176.117 -0.073 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 4.681 124.559 119.914 -0.061 0.000 2.398 17 V HA 0.866 4.988 4.120 0.003 0.000 0.286 17 V C 0.841 176.904 176.094 -0.051 0.000 1.026 17 V CA 0.749 62.996 62.300 -0.089 0.000 0.868 17 V CB 0.846 32.645 31.823 -0.040 0.000 0.982 17 V HN 1.228 nan 8.190 nan 0.000 0.443 18 G N 3.948 112.712 108.800 -0.061 0.000 2.542 18 G HA2 0.356 4.318 3.960 0.003 0.000 0.235 18 G HA3 0.356 4.318 3.960 0.003 0.000 0.235 18 G C 0.507 175.387 174.900 -0.033 0.000 1.286 18 G CA -0.322 44.762 45.100 -0.027 0.000 0.904 18 G HN 2.398 nan 8.290 nan 0.000 0.577 19 G N -2.025 106.764 108.800 -0.019 0.000 2.804 19 G HA2 0.323 4.285 3.960 0.003 0.000 0.230 19 G HA3 0.323 4.285 3.960 0.003 0.000 0.230 19 G C -0.252 174.629 174.900 -0.031 0.000 1.386 19 G CA 0.929 46.015 45.100 -0.023 0.000 0.875 19 G HN 1.576 nan 8.290 nan 0.000 0.557 20 Q N -0.360 119.418 119.800 -0.037 0.000 2.416 20 Q HA 0.511 4.852 4.340 0.003 0.000 0.279 20 Q C 0.177 176.138 176.000 -0.064 0.000 1.101 20 Q CA -0.873 54.905 55.803 -0.042 0.000 0.830 20 Q CB 1.775 30.495 28.738 -0.031 0.000 1.402 20 Q HN 0.810 nan 8.270 nan 0.000 0.445 21 E N 0.256 120.416 120.200 -0.067 0.000 2.413 21 E HA 0.054 4.405 4.350 0.003 0.000 0.263 21 E C -0.742 175.797 176.600 -0.101 0.000 1.015 21 E CA -0.167 56.179 56.400 -0.089 0.000 0.916 21 E CB 0.652 30.310 29.700 -0.070 0.000 0.947 21 E HN 0.470 nan 8.360 nan 0.000 0.440 22 c N 5.757 124.273 118.600 -0.139 0.000 2.566 22 c HA 0.202 4.773 4.570 0.003 0.000 0.393 22 c C 0.414 174.426 174.090 -0.129 0.000 1.309 22 c CA -0.712 55.527 56.329 -0.150 0.000 1.801 22 c CB -0.532 41.855 42.510 -0.204 0.000 2.493 22 c HN 0.561 nan 8.230 nan 0.000 0.575 23 K N 1.668 122.001 120.400 -0.112 0.000 2.127 23 K HA 0.196 4.518 4.320 0.003 0.000 0.240 23 K C -0.062 176.474 176.600 -0.107 0.000 1.024 23 K CA -0.555 55.678 56.287 -0.091 0.000 0.918 23 K CB 0.346 32.805 32.500 -0.069 0.000 1.108 23 K HN 0.610 nan 8.250 nan 0.000 0.485 24 D N 0.250 120.600 120.400 -0.083 0.000 2.554 24 D HA 0.052 4.694 4.640 0.003 0.000 0.251 24 D C 0.883 177.115 176.300 -0.113 0.000 1.213 24 D CA 1.944 55.893 54.000 -0.085 0.000 0.900 24 D CB -0.217 40.548 40.800 -0.058 0.000 1.135 24 D HN 0.665 nan 8.370 nan 0.000 0.522 25 G N 3.398 112.108 108.800 -0.150 0.000 2.148 25 G HA2 -0.339 3.622 3.960 0.003 0.000 0.254 25 G HA3 -0.339 3.622 3.960 0.003 0.000 0.254 25 G C 0.917 175.645 174.900 -0.286 0.000 0.981 25 G CA 0.528 45.510 45.100 -0.196 0.000 0.670 25 G HN 0.611 nan 8.290 nan 0.000 0.528 26 E N -1.243 118.779 120.200 -0.297 0.000 2.318 26 E HA 0.131 4.483 4.350 0.003 0.000 0.193 26 E C 0.833 177.076 176.600 -0.595 0.000 0.998 26 E CA 0.946 57.135 56.400 -0.352 0.000 0.859 26 E CB 0.261 29.829 29.700 -0.221 0.000 0.812 26 E HN 0.502 nan 8.360 nan 0.000 0.492 27 c N 1.902 120.111 118.600 -0.652 0.000 3.290 27 c HA 0.232 4.803 4.570 0.003 0.000 0.206 27 c C -1.569 171.913 174.090 -1.014 0.000 1.639 27 c CA -1.066 54.727 56.329 -0.893 0.000 1.408 27 c CB 0.072 42.318 42.510 -0.441 0.000 2.197 27 c HN 0.280 nan 8.230 nan 0.000 0.508 28 P HA -0.069 nan 4.420 nan 0.000 0.229 28 P C 0.806 177.849 177.300 -0.427 0.000 1.160 28 P CA 1.170 63.869 63.100 -0.668 0.000 0.777 28 P CB -0.011 31.369 31.700 -0.534 0.000 0.814 29 W N -0.476 120.786 121.300 -0.064 0.000 3.256 29 W HA 0.390 5.051 4.660 0.002 0.000 0.269 29 W C 0.616 177.143 176.519 0.014 0.000 1.310 29 W CA -0.708 56.620 57.345 -0.028 0.000 1.673 29 W CB -1.555 27.885 29.460 -0.032 0.000 1.115 29 W HN -0.122 nan 8.180 nan 0.000 0.686 30 Q N 2.529 122.345 119.800 0.026 0.000 2.311 30 Q HA 0.435 4.777 4.340 0.003 0.000 0.272 30 Q C -0.345 175.734 176.000 0.131 0.000 1.012 30 Q CA 0.367 56.238 55.803 0.113 0.000 0.891 30 Q CB 0.915 29.674 28.738 0.036 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 A N 3.917 126.824 122.820 0.144 0.000 2.380 31 A HA 0.770 5.092 4.320 0.003 0.000 0.315 31 A C -1.801 175.832 177.584 0.083 0.000 1.101 31 A CA -0.744 51.357 52.037 0.107 0.000 0.771 31 A CB 1.323 20.381 19.000 0.096 0.000 1.287 31 A HN 0.686 nan 8.150 nan 0.000 0.436 32 L N 1.710 122.944 121.223 0.018 0.000 2.381 32 L HA 0.592 4.934 4.340 0.003 0.000 0.274 32 L C -1.289 175.495 176.870 -0.142 0.000 0.988 32 L CA -0.278 54.512 54.840 -0.084 0.000 0.824 32 L CB 1.506 43.435 42.059 -0.216 0.000 1.263 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 L N 6.500 127.536 121.223 -0.311 0.000 2.265 33 L HA 0.494 4.835 4.340 0.003 0.000 0.288 33 L C -0.161 176.481 176.870 -0.379 0.000 1.058 33 L CA -0.511 54.082 54.840 -0.412 0.000 0.809 33 L CB 0.930 42.430 42.059 -0.933 0.000 1.179 33 L HN 0.630 nan 8.230 nan 0.000 0.429 34 I N 0.456 121.069 120.570 0.071 0.000 2.433 34 I HA 0.470 4.641 4.170 0.003 0.000 0.292 34 I C -0.190 176.195 176.117 0.447 0.000 1.001 34 I CA -0.934 60.500 61.300 0.224 0.000 1.119 34 I CB 1.703 39.756 38.000 0.088 0.000 1.289 34 I HN 0.539 nan 8.210 nan 0.000 0.438 35 N N 3.728 122.685 118.700 0.429 0.000 2.327 35 N HA 0.075 4.816 4.740 0.003 0.000 0.257 35 N C 0.389 175.981 175.510 0.135 0.000 1.281 35 N CA -0.252 52.932 53.050 0.223 0.000 0.942 35 N CB 0.223 38.722 38.487 0.020 0.000 1.199 35 N HN 0.713 nan 8.380 nan 0.000 0.532 36 E N -0.911 119.334 120.200 0.075 0.000 2.331 36 E HA -0.191 4.160 4.350 0.003 0.000 0.199 36 E C 0.164 176.786 176.600 0.037 0.000 1.008 36 E CA 1.143 57.571 56.400 0.047 0.000 0.843 36 E CB -0.192 29.521 29.700 0.022 0.000 0.761 36 E HN 0.663 nan 8.360 nan 0.000 0.507 37 E N 0.507 120.730 120.200 0.039 0.000 2.394 37 E HA 0.060 4.412 4.350 0.003 0.000 0.191 37 E C -0.316 176.305 176.600 0.035 0.000 1.044 37 E CA -0.245 56.173 56.400 0.030 0.000 0.939 37 E CB 0.221 29.935 29.700 0.025 0.000 1.089 37 E HN 0.122 nan 8.360 nan 0.000 0.456 38 N N 1.863 120.592 118.700 0.047 0.000 2.725 38 N HA -0.191 4.551 4.740 0.003 0.000 0.249 38 N C -0.933 174.596 175.510 0.032 0.000 1.103 38 N CA 1.067 54.139 53.050 0.036 0.000 0.707 38 N CB -1.032 37.462 38.487 0.012 0.000 1.043 38 N HN 0.458 nan 8.380 nan 0.000 0.553 39 E N -0.118 120.123 120.200 0.070 0.000 2.175 39 E HA 0.469 4.821 4.350 0.003 0.000 0.278 39 E C 0.809 177.488 176.600 0.132 0.000 0.969 39 E CA -0.619 55.826 56.400 0.074 0.000 0.796 39 E CB 1.154 30.900 29.700 0.077 0.000 1.104 39 E HN 0.283 nan 8.360 nan 0.000 0.395 40 G N 1.890 110.713 108.800 0.039 0.000 2.380 40 G HA2 0.245 4.206 3.960 0.003 0.000 0.262 40 G HA3 0.245 4.206 3.960 0.003 0.000 0.262 40 G C 0.023 174.988 174.900 0.107 0.000 1.243 40 G CA -0.165 44.923 45.100 -0.020 0.000 0.865 40 G HN 0.583 nan 8.290 nan 0.000 0.513 41 F N -0.713 119.222 119.950 -0.026 0.000 2.819 41 F HA 0.543 5.072 4.527 0.003 0.000 0.325 41 F C 0.364 176.151 175.800 -0.021 0.000 1.041 41 F CA -1.302 56.688 58.000 -0.016 0.000 1.184 41 F CB 0.200 39.184 39.000 -0.027 0.000 1.019 41 F HN 0.476 nan 8.300 nan 0.000 0.590 42 c N 0.686 118.888 118.600 -0.662 0.000 3.288 42 c HA 0.810 5.382 4.570 0.003 0.000 0.318 42 c C 0.668 174.556 174.090 -0.336 0.000 1.356 42 c CA -0.532 55.539 56.329 -0.429 0.000 1.359 42 c CB 1.190 43.395 42.510 -0.508 0.000 1.688 42 c HN 0.699 nan 8.230 nan 0.000 0.467 43 G N -0.099 108.612 108.800 -0.147 0.000 2.613 43 G HA2 0.835 4.796 3.960 0.003 0.000 0.303 43 G HA3 0.835 4.796 3.960 0.003 0.000 0.303 43 G C -0.379 174.493 174.900 -0.047 0.000 1.312 43 G CA 0.089 45.163 45.100 -0.044 0.000 1.036 43 G HN 1.366 nan 8.290 nan 0.000 0.513 44 G N -2.182 106.639 108.800 0.035 0.000 2.576 44 G HA2 0.549 4.510 3.960 0.003 0.000 0.290 44 G HA3 0.549 4.510 3.960 0.003 0.000 0.290 44 G C -1.322 173.656 174.900 0.130 0.000 1.442 44 G CA -0.391 44.748 45.100 0.065 0.000 0.792 44 G HN 0.682 nan 8.290 nan 0.000 0.491 45 T N 0.967 115.614 114.554 0.155 0.000 2.824 45 T HA 0.500 4.852 4.350 0.003 0.000 0.282 45 T C 0.230 175.047 174.700 0.195 0.000 0.993 45 T CA -0.259 61.960 62.100 0.198 0.000 0.967 45 T CB 1.391 70.367 68.868 0.180 0.000 0.960 45 T HN 0.427 nan 8.240 nan 0.000 0.441 46 I N 3.723 124.427 120.570 0.223 0.000 2.452 46 I HA 0.120 4.291 4.170 0.003 0.000 0.287 46 I C 0.944 177.180 176.117 0.197 0.000 1.079 46 I CA -0.003 61.423 61.300 0.210 0.000 1.387 46 I CB 0.663 38.793 38.000 0.217 0.000 1.404 46 I HN 0.588 nan 8.210 nan 0.000 0.522 47 L N 5.328 126.678 121.223 0.212 0.000 2.556 47 L HA 0.176 4.517 4.340 0.003 0.000 0.226 47 L C 0.609 177.611 176.870 0.219 0.000 1.089 47 L CA 0.200 55.155 54.840 0.192 0.000 0.864 47 L CB -0.009 42.170 42.059 0.201 0.000 1.067 47 L HN 0.844 nan 8.230 nan 0.000 0.477 48 S N -2.205 113.675 115.700 0.300 0.000 2.655 48 S HA 0.015 4.487 4.470 0.003 0.000 0.263 48 S C 0.341 175.172 174.600 0.385 0.000 1.091 48 S CA -0.298 58.130 58.200 0.380 0.000 0.865 48 S CB 0.727 64.144 63.200 0.362 0.000 1.146 48 S HN 0.240 nan 8.310 nan 0.000 0.482 49 E N 0.227 120.573 120.200 0.244 0.000 2.204 49 E HA -0.092 4.260 4.350 0.003 0.000 0.195 49 E C 0.656 177.014 176.600 -0.404 0.000 0.990 49 E CA 1.395 57.644 56.400 -0.251 0.000 0.821 49 E CB -0.484 28.885 29.700 -0.553 0.000 0.750 49 E HN 0.557 nan 8.360 nan 0.000 0.477 50 F N -0.704 119.208 119.950 -0.064 0.000 2.720 50 F HA 0.280 4.808 4.527 0.002 0.000 0.301 50 F C -0.069 175.463 175.800 -0.447 0.000 1.103 50 F CA -0.256 57.565 58.000 -0.298 0.000 1.291 50 F CB 0.588 39.304 39.000 -0.473 0.000 1.086 50 F HN -0.137 nan 8.300 nan 0.000 0.592 51 Y N 0.834 121.255 120.300 0.201 0.000 2.376 51 Y HA 0.539 5.090 4.550 0.002 0.000 0.340 51 Y C -0.146 175.836 175.900 0.136 0.000 0.965 51 Y CA -1.507 56.689 58.100 0.160 0.000 1.078 51 Y CB 1.267 39.816 38.460 0.150 0.000 1.193 51 Y HN -0.322 nan 8.280 nan 0.000 0.452 52 I N 4.452 125.190 120.570 0.280 0.000 2.493 52 I HA 0.319 4.490 4.170 0.003 0.000 0.298 52 I C -0.740 175.512 176.117 0.225 0.000 0.998 52 I CA -1.040 60.388 61.300 0.213 0.000 1.137 52 I CB 1.654 39.753 38.000 0.165 0.000 1.310 52 I HN 0.443 nan 8.210 nan 0.000 0.445 53 L N 5.084 126.423 121.223 0.193 0.000 2.309 53 L HA 0.742 5.084 4.340 0.003 0.000 0.282 53 L C -0.050 176.897 176.870 0.128 0.000 1.036 53 L CA 0.595 55.544 54.840 0.180 0.000 0.806 53 L CB 1.647 43.815 42.059 0.182 0.000 1.220 53 L HN 0.811 nan 8.230 nan 0.000 0.429 54 T N 2.822 117.432 114.554 0.094 0.000 2.671 54 T HA 0.797 5.148 4.350 0.003 0.000 0.300 54 T C -1.390 173.286 174.700 -0.041 0.000 1.238 54 T CA -0.059 62.051 62.100 0.016 0.000 1.020 54 T CB 1.102 69.950 68.868 -0.032 0.000 1.503 54 T HN 0.890 nan 8.240 nan 0.000 0.497 55 A N 0.669 123.411 122.820 -0.132 0.000 2.327 55 A HA 0.727 5.049 4.320 0.003 0.000 0.283 55 A C 1.485 178.866 177.584 -0.337 0.000 1.127 55 A CA 0.271 52.182 52.037 -0.210 0.000 0.810 55 A CB 0.304 19.173 19.000 -0.218 0.000 1.066 55 A HN 1.210 nan 8.150 nan 0.000 0.492 56 A N 1.340 123.901 122.820 -0.432 0.000 1.933 56 A HA -0.166 4.155 4.320 0.003 0.000 0.218 56 A C 1.849 179.066 177.584 -0.612 0.000 1.175 56 A CA 1.833 53.541 52.037 -0.547 0.000 0.628 56 A CB -1.065 17.445 19.000 -0.816 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.444 57 H N -1.333 117.223 119.070 -0.857 0.000 2.489 57 H HA -0.132 4.426 4.556 0.002 0.000 0.293 57 H C 1.909 177.181 175.328 -0.094 0.000 1.066 57 H CA 1.558 57.288 56.048 -0.530 0.000 1.305 57 H CB -0.910 28.492 29.762 -0.601 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.551 58 c N 1.317 119.568 118.600 -0.581 0.000 2.432 58 c HA -0.015 4.556 4.570 0.003 0.000 0.280 58 c C 2.994 177.056 174.090 -0.047 0.000 1.353 58 c CA 0.316 56.472 56.329 -0.289 0.000 1.766 58 c CB -1.039 41.254 42.510 -0.360 0.000 1.924 58 c HN 0.522 nan 8.230 nan 0.000 0.509 59 L N -0.960 120.241 121.223 -0.035 0.000 2.549 59 L HA -0.109 4.233 4.340 0.003 0.000 0.230 59 L C 0.429 177.304 176.870 0.008 0.000 1.162 59 L CA 0.932 55.777 54.840 0.009 0.000 0.834 59 L CB -0.515 41.558 42.059 0.024 0.000 0.947 59 L HN 0.424 nan 8.230 nan 0.000 0.452 60 Y N 0.581 120.872 120.300 -0.015 0.000 2.845 60 Y HA 0.443 4.993 4.550 -0.000 0.000 0.385 60 Y C 1.141 177.025 175.900 -0.026 0.000 1.133 60 Y CA -1.240 56.868 58.100 0.015 0.000 1.660 60 Y CB -0.674 37.820 38.460 0.057 0.000 1.683 60 Y HN 0.023 nan 8.280 nan 0.000 0.503 61 A N 0.888 123.508 122.820 -0.334 0.000 2.617 61 A HA -0.201 4.121 4.320 0.003 0.000 0.232 61 A C 1.503 179.054 177.584 -0.055 0.000 1.027 61 A CA 0.591 52.433 52.037 -0.325 0.000 0.806 61 A CB 0.333 18.916 19.000 -0.693 0.000 0.908 61 A HN 0.785 nan 8.150 nan 0.000 0.484 62 K N 1.133 121.515 120.400 -0.029 0.000 1.965 62 K HA -0.112 4.210 4.320 0.003 0.000 0.214 62 K C 1.228 177.867 176.600 0.065 0.000 1.046 62 K CA 1.553 57.846 56.287 0.010 0.000 0.944 62 K CB 0.016 32.511 32.500 -0.007 0.000 0.726 62 K HN 0.719 nan 8.250 nan 0.000 0.441 63 R N 0.237 120.776 120.500 0.065 0.000 2.740 63 R HA 0.340 4.681 4.340 0.003 0.000 0.282 63 R C -1.458 174.941 176.300 0.166 0.000 0.969 63 R CA -0.531 55.589 56.100 0.032 0.000 0.918 63 R CB 1.180 31.467 30.300 -0.022 0.000 1.175 63 R HN 0.045 nan 8.270 nan 0.000 0.464 64 F N -0.369 119.621 119.950 0.067 0.000 2.686 64 F HA 0.599 5.127 4.527 0.002 0.000 0.311 64 F C -1.421 174.443 175.800 0.107 0.000 1.128 64 F CA -1.131 56.954 58.000 0.141 0.000 0.946 64 F CB 1.248 40.443 39.000 0.325 0.000 1.336 64 F HN 0.282 nan 8.300 nan 0.000 0.457 65 K N 0.724 121.294 120.400 0.282 0.000 2.346 65 K HA 0.820 5.142 4.320 0.003 0.000 0.238 65 K C -1.742 175.007 176.600 0.249 0.000 1.039 65 K CA -1.345 55.036 56.287 0.155 0.000 0.861 65 K CB 2.779 35.330 32.500 0.085 0.000 1.278 65 K HN 0.500 nan 8.250 nan 0.000 0.460 66 V N 1.685 121.706 119.914 0.179 0.000 2.384 66 V HA 0.376 4.498 4.120 0.003 0.000 0.287 66 V C -0.484 175.682 176.094 0.120 0.000 1.020 66 V CA -0.740 61.653 62.300 0.154 0.000 0.850 66 V CB 1.296 33.212 31.823 0.155 0.000 0.987 66 V HN 0.587 nan 8.190 nan 0.000 0.436 67 R N 3.770 124.307 120.500 0.062 0.000 2.346 67 R HA 0.775 5.117 4.340 0.003 0.000 0.311 67 R C -0.735 175.593 176.300 0.047 0.000 0.983 67 R CA -0.361 55.765 56.100 0.044 0.000 0.880 67 R CB 1.694 31.978 30.300 -0.027 0.000 1.100 67 R HN 0.689 nan 8.270 nan 0.000 0.453 68 V N 0.974 120.934 119.914 0.076 0.000 3.126 68 V HA 0.810 4.931 4.120 0.003 0.000 0.314 68 V C 0.673 176.807 176.094 0.067 0.000 1.138 68 V CA -0.062 62.282 62.300 0.073 0.000 1.034 68 V CB 1.509 33.374 31.823 0.070 0.000 1.075 68 V HN 0.921 nan 8.190 nan 0.000 0.442 69 G N 0.846 109.681 108.800 0.058 0.000 2.168 69 G HA2 -0.233 3.729 3.960 0.003 0.000 0.263 69 G HA3 -0.233 3.729 3.960 0.003 0.000 0.263 69 G C -0.108 174.821 174.900 0.049 0.000 0.977 69 G CA 0.699 45.823 45.100 0.040 0.000 0.659 69 G HN 1.248 nan 8.290 nan 0.000 0.533 70 D N -0.882 119.570 120.400 0.085 0.000 2.177 70 D HA 0.647 5.289 4.640 0.003 0.000 0.247 70 D C 1.402 177.868 176.300 0.275 0.000 1.063 70 D CA -0.718 53.355 54.000 0.121 0.000 0.867 70 D CB 0.621 41.444 40.800 0.037 0.000 1.168 70 D HN 0.214 nan 8.370 nan 0.000 0.445 71 R N 2.156 122.786 120.500 0.216 0.000 2.412 71 R HA 0.187 4.528 4.340 0.003 0.000 0.212 71 R C 0.120 176.559 176.300 0.231 0.000 0.878 71 R CA -0.167 56.040 56.100 0.178 0.000 1.022 71 R CB 0.470 30.782 30.300 0.020 0.000 1.265 71 R HN 0.407 nan 8.270 nan 0.000 0.620 72 N N 1.102 119.919 118.700 0.195 0.000 2.531 72 N HA 0.032 4.773 4.740 0.003 0.000 0.268 72 N C 0.217 175.800 175.510 0.121 0.000 1.023 72 N CA -0.053 53.091 53.050 0.156 0.000 0.896 72 N CB 1.382 39.914 38.487 0.074 0.000 1.233 72 N HN -0.055 nan 8.380 nan 0.000 0.512 73 T N -0.063 114.565 114.554 0.124 0.000 3.228 73 T HA 0.016 4.367 4.350 0.003 0.000 0.261 73 T C 0.767 175.469 174.700 0.003 0.000 1.171 73 T CA 0.756 62.851 62.100 -0.008 0.000 1.056 73 T CB -0.061 68.752 68.868 -0.093 0.000 0.938 73 T HN 0.597 nan 8.240 nan 0.000 0.539 74 E N 0.262 120.478 120.200 0.027 0.000 2.290 74 E HA 0.136 4.488 4.350 0.003 0.000 0.199 74 E C 0.491 177.100 176.600 0.014 0.000 0.912 74 E CA 0.111 56.522 56.400 0.019 0.000 0.924 74 E CB 0.428 30.144 29.700 0.026 0.000 0.901 74 E HN 0.569 nan 8.360 nan 0.000 0.487 75 Q N 1.047 120.859 119.800 0.019 0.000 2.293 75 Q HA 0.274 4.616 4.340 0.003 0.000 0.261 75 Q C -0.760 175.247 176.000 0.011 0.000 0.960 75 Q CA -0.225 55.586 55.803 0.013 0.000 0.882 75 Q CB 2.193 30.940 28.738 0.015 0.000 1.275 75 Q HN 0.056 nan 8.270 nan 0.000 0.445 81 A N 1.774 124.620 122.820 0.044 0.000 2.512 81 A HA 0.530 4.852 4.320 0.003 0.000 0.294 81 A C -1.370 176.262 177.584 0.080 0.000 1.054 81 A CA -0.545 51.519 52.037 0.045 0.000 0.756 81 A CB 1.337 20.395 19.000 0.096 0.000 1.293 81 A HN 0.206 nan 8.150 nan 0.000 0.395 82 V N 4.425 124.327 119.914 -0.020 0.000 2.407 82 V HA 0.426 4.547 4.120 0.003 0.000 0.278 82 V C -0.112 175.907 176.094 -0.125 0.000 1.037 82 V CA -0.226 62.069 62.300 -0.009 0.000 0.900 82 V CB 1.062 32.867 31.823 -0.028 0.000 0.983 82 V HN 0.880 nan 8.190 nan 0.000 0.459 83 H N 3.082 122.150 119.070 -0.003 0.000 2.569 83 H HA 0.520 5.077 4.556 0.002 0.000 0.357 83 H C -0.663 174.663 175.328 -0.005 0.000 1.153 83 H CA -0.661 55.382 56.048 -0.008 0.000 1.193 83 H CB 2.542 32.298 29.762 -0.009 0.000 1.602 83 H HN 0.647 nan 8.280 nan 0.000 0.523 84 E N 1.287 121.530 120.200 0.072 0.000 2.222 84 E HA 0.312 4.664 4.350 0.003 0.000 0.272 84 E C -0.556 176.052 176.600 0.014 0.000 0.982 84 E CA -0.951 55.456 56.400 0.012 0.000 0.842 84 E CB 2.393 32.077 29.700 -0.028 0.000 1.144 84 E HN 0.167 nan 8.360 nan 0.000 0.397 85 V N 2.297 122.173 119.914 -0.064 0.000 2.465 85 V HA 0.033 4.154 4.120 0.003 0.000 0.279 85 V C 1.063 177.112 176.094 -0.075 0.000 1.045 85 V CA 0.153 62.408 62.300 -0.075 0.000 0.938 85 V CB 1.259 32.963 31.823 -0.199 0.000 0.986 85 V HN 0.830 nan 8.190 nan 0.000 0.467 86 E N 3.470 123.644 120.200 -0.043 0.000 2.132 86 E HA 0.127 4.479 4.350 0.003 0.000 0.193 86 E C -0.198 176.375 176.600 -0.045 0.000 0.951 86 E CA 0.534 56.905 56.400 -0.048 0.000 0.843 86 E CB 0.907 30.577 29.700 -0.049 0.000 0.807 86 E HN 0.536 nan 8.360 nan 0.000 0.467 87 V N 1.943 121.841 119.914 -0.026 0.000 2.577 87 V HA 0.311 4.432 4.120 0.003 0.000 0.303 87 V C -0.593 175.525 176.094 0.040 0.000 1.042 87 V CA -0.900 61.400 62.300 -0.000 0.000 0.872 87 V CB 1.851 33.678 31.823 0.008 0.000 0.998 87 V HN -0.048 nan 8.190 nan 0.000 0.423 88 V N 6.041 125.984 119.914 0.049 0.000 2.350 88 V HA 0.474 4.596 4.120 0.003 0.000 0.276 88 V C -0.107 176.053 176.094 0.109 0.000 1.028 88 V CA -0.249 62.114 62.300 0.104 0.000 0.860 88 V CB 1.378 33.271 31.823 0.116 0.000 0.990 88 V HN 0.696 nan 8.190 nan 0.000 0.453 89 I N 5.345 126.001 120.570 0.144 0.000 2.337 89 I HA 0.425 4.597 4.170 0.003 0.000 0.285 89 I C 0.146 176.434 176.117 0.284 0.000 1.041 89 I CA -0.316 61.073 61.300 0.148 0.000 1.199 89 I CB 0.966 38.997 38.000 0.051 0.000 1.370 89 I HN 0.521 nan 8.210 nan 0.000 0.470 90 K N 4.871 125.429 120.400 0.265 0.000 2.123 90 K HA 0.280 4.601 4.320 0.003 0.000 0.259 90 K C -0.136 176.699 176.600 0.391 0.000 0.960 90 K CA -0.689 55.767 56.287 0.282 0.000 0.872 90 K CB 1.067 33.673 32.500 0.176 0.000 1.079 90 K HN 0.470 nan 8.250 nan 0.000 0.440 91 H N 3.552 122.736 119.070 0.189 0.000 2.899 91 H HA -0.022 4.535 4.556 0.001 0.000 0.303 91 H C 0.548 175.937 175.328 0.101 0.000 1.042 91 H CA 0.323 56.413 56.048 0.070 0.000 1.479 91 H CB 0.884 30.376 29.762 -0.450 0.000 1.493 91 H HN 0.725 nan 8.280 nan 0.000 0.534 92 N N 4.412 123.161 118.700 0.081 0.000 2.348 92 N HA -0.179 4.562 4.740 0.003 0.000 0.185 92 N C 0.988 176.549 175.510 0.084 0.000 1.019 92 N CA 1.119 54.222 53.050 0.088 0.000 0.880 92 N CB -0.171 38.329 38.487 0.022 0.000 0.965 92 N HN 0.529 nan 8.380 nan 0.000 0.437 93 R N -1.227 119.338 120.500 0.107 0.000 2.317 93 R HA 0.174 4.515 4.340 0.003 0.000 0.208 93 R C -0.294 175.936 176.300 -0.117 0.000 0.914 93 R CA -0.475 55.479 56.100 -0.243 0.000 1.060 93 R CB -0.246 29.478 30.300 -0.961 0.000 1.015 93 R HN 0.198 nan 8.270 nan 0.000 0.498 94 F N 2.494 122.451 119.950 0.011 0.000 2.578 94 F HA 0.021 4.552 4.527 0.007 0.000 0.376 94 F C 0.256 176.071 175.800 0.026 0.000 1.085 94 F CA -0.022 58.015 58.000 0.063 0.000 1.260 94 F CB 0.670 39.694 39.000 0.039 0.000 1.095 94 F HN -0.117 nan 8.300 nan 0.000 0.573 95 T N 3.354 117.288 114.554 -1.034 0.000 2.841 95 T HA 0.238 4.589 4.350 0.003 0.000 0.285 95 T C 0.538 174.538 174.700 -1.167 0.000 0.991 95 T CA -1.039 60.531 62.100 -0.884 0.000 0.966 95 T CB 1.644 70.304 68.868 -0.348 0.000 0.962 95 T HN 0.839 nan 8.240 nan 0.000 0.438 96 K N 1.404 121.281 120.400 -0.872 0.000 2.442 96 K HA -0.144 4.177 4.320 0.003 0.000 0.198 96 K C 1.805 178.282 176.600 -0.204 0.000 1.044 96 K CA 1.280 57.279 56.287 -0.479 0.000 0.948 96 K CB 0.087 32.403 32.500 -0.306 0.000 0.762 96 K HN 0.827 nan 8.250 nan 0.000 0.472 97 E N -0.303 119.747 120.200 -0.250 0.000 2.072 97 E HA -0.127 4.225 4.350 0.003 0.000 0.190 97 E C 1.028 177.512 176.600 -0.193 0.000 0.982 97 E CA 1.675 57.970 56.400 -0.177 0.000 0.803 97 E CB 0.265 29.881 29.700 -0.141 0.000 0.755 97 E HN 0.468 nan 8.360 nan 0.000 0.453 98 T N -4.113 110.332 114.554 -0.181 0.000 3.016 98 T HA 0.056 4.407 4.350 0.003 0.000 0.271 98 T C -0.007 174.614 174.700 -0.131 0.000 0.968 98 T CA -0.193 61.792 62.100 -0.191 0.000 0.891 98 T CB 0.060 68.877 68.868 -0.084 0.000 1.149 98 T HN 0.179 nan 8.240 nan 0.000 0.524 99 Y N 1.214 121.301 120.300 -0.356 0.000 4.272 99 Y HA -0.116 4.433 4.550 -0.001 0.000 0.232 99 Y C 0.290 176.255 175.900 0.109 0.000 1.149 99 Y CA -0.026 58.010 58.100 -0.106 0.000 1.961 99 Y CB -2.420 35.891 38.460 -0.248 0.000 1.611 99 Y HN 0.437 nan 8.280 nan 0.000 0.682 100 D N -0.498 119.991 120.400 0.149 0.000 2.339 100 D HA 0.348 4.990 4.640 0.003 0.000 0.245 100 D C 0.575 177.074 176.300 0.332 0.000 1.115 100 D CA 0.183 54.282 54.000 0.166 0.000 0.917 100 D CB 0.144 41.042 40.800 0.163 0.000 1.192 100 D HN 0.050 nan 8.370 nan 0.000 0.428 101 F N -0.059 119.953 119.950 0.103 0.000 3.091 101 F HA -0.239 4.289 4.527 0.002 0.000 0.288 101 F C 0.437 176.165 175.800 -0.119 0.000 0.907 101 F CA 0.308 58.199 58.000 -0.181 0.000 1.028 101 F CB -1.448 37.355 39.000 -0.327 0.000 1.022 101 F HN 0.303 nan 8.300 nan 0.000 0.665 102 D N 2.168 122.634 120.400 0.111 0.000 2.508 102 D HA 0.481 5.123 4.640 0.003 0.000 0.224 102 D C -0.061 176.114 176.300 -0.209 0.000 1.171 102 D CA 0.341 54.336 54.000 -0.007 0.000 1.006 102 D CB 0.064 40.978 40.800 0.191 0.000 1.073 102 D HN 0.451 nan 8.370 nan 0.000 0.513 103 I N 1.048 121.404 120.570 -0.356 0.000 2.743 103 I HA 0.638 4.810 4.170 0.003 0.000 0.292 103 I C -1.958 174.027 176.117 -0.220 0.000 1.343 103 I CA -0.461 60.624 61.300 -0.359 0.000 1.038 103 I CB 1.596 39.163 38.000 -0.723 0.000 1.311 103 I HN 0.267 nan 8.210 nan 0.000 0.426 104 A N 5.882 128.696 122.820 -0.010 0.000 2.587 104 A HA 0.862 5.184 4.320 0.003 0.000 0.293 104 A C -1.998 175.757 177.584 0.285 0.000 1.087 104 A CA -0.562 51.593 52.037 0.197 0.000 0.692 104 A CB 2.111 21.173 19.000 0.103 0.000 1.291 104 A HN 0.454 nan 8.150 nan 0.000 0.407 105 V N 1.505 121.630 119.914 0.351 0.000 2.588 105 V HA 0.460 4.582 4.120 0.003 0.000 0.304 105 V C -0.742 175.510 176.094 0.264 0.000 1.042 105 V CA -0.310 62.164 62.300 0.290 0.000 0.877 105 V CB 1.510 33.473 31.823 0.233 0.000 0.996 105 V HN 0.715 nan 8.190 nan 0.000 0.425 106 L N 5.041 126.425 121.223 0.268 0.000 2.287 106 L HA 0.635 4.976 4.340 0.003 0.000 0.287 106 L C 0.142 177.125 176.870 0.189 0.000 1.022 106 L CA -0.459 54.514 54.840 0.222 0.000 0.814 106 L CB 1.339 43.528 42.059 0.218 0.000 1.217 106 L HN 0.606 nan 8.230 nan 0.000 0.420 107 R N 3.834 124.389 120.500 0.092 0.000 2.312 107 R HA 0.617 4.959 4.340 0.003 0.000 0.311 107 R C -0.961 175.290 176.300 -0.082 0.000 1.004 107 R CA -0.461 55.541 56.100 -0.165 0.000 0.902 107 R CB 0.833 31.003 30.300 -0.218 0.000 1.073 107 R HN 0.588 nan 8.270 nan 0.000 0.457 108 L N 4.346 125.542 121.223 -0.046 0.000 2.421 108 L HA 0.301 4.642 4.340 0.003 0.000 0.263 108 L C 1.261 178.218 176.870 0.144 0.000 1.122 108 L CA -0.578 54.306 54.840 0.073 0.000 0.804 108 L CB 1.265 43.371 42.059 0.080 0.000 1.150 108 L HN 0.753 nan 8.230 nan 0.000 0.457 109 K N -0.166 120.307 120.400 0.122 0.000 2.103 109 K HA -0.024 4.297 4.320 0.003 0.000 0.204 109 K C 0.528 177.257 176.600 0.216 0.000 1.052 109 K CA 1.073 57.427 56.287 0.110 0.000 0.945 109 K CB 0.061 32.586 32.500 0.043 0.000 0.722 109 K HN 0.792 nan 8.250 nan 0.000 0.443 110 T N 0.142 114.835 114.554 0.231 0.000 2.856 110 T HA 0.358 4.710 4.350 0.003 0.000 0.283 110 T C -2.912 171.816 174.700 0.046 0.000 1.008 110 T CA -2.623 59.588 62.100 0.186 0.000 0.997 110 T CB 2.162 71.065 68.868 0.057 0.000 0.992 110 T HN -0.205 nan 8.240 nan 0.000 0.454 111 P HA 0.262 nan 4.420 nan 0.000 0.268 111 P C -0.114 176.935 177.300 -0.419 0.000 1.205 111 P CA -0.434 62.146 63.100 -0.868 0.000 0.771 111 P CB 0.538 31.673 31.700 -0.941 0.000 0.858 112 I N 1.840 122.047 120.570 -0.606 0.000 2.588 112 I HA 0.040 4.211 4.170 0.003 0.000 0.283 112 I C 0.941 176.732 176.117 -0.543 0.000 1.119 112 I CA 0.451 61.435 61.300 -0.526 0.000 1.419 112 I CB 0.177 37.910 38.000 -0.445 0.000 1.394 112 I HN 0.200 nan 8.210 nan 0.000 0.562 113 T N 7.076 121.467 114.554 -0.271 0.000 2.727 113 T HA 0.320 4.671 4.350 0.003 0.000 0.298 113 T C -0.137 174.476 174.700 -0.146 0.000 0.942 113 T CA -0.359 61.589 62.100 -0.254 0.000 0.997 113 T CB -0.229 68.585 68.868 -0.089 0.000 0.917 113 T HN 0.075 nan 8.240 nan 0.000 0.487 114 F N 4.658 124.591 119.950 -0.029 0.000 2.518 114 F HA 0.467 4.995 4.527 0.002 0.000 0.359 114 F C 1.305 177.097 175.800 -0.013 0.000 1.118 114 F CA -0.734 57.256 58.000 -0.018 0.000 1.287 114 F CB 0.266 39.262 39.000 -0.008 0.000 1.132 114 F HN 0.550 nan 8.300 nan 0.000 0.587 115 R N 1.819 122.434 120.500 0.191 0.000 2.835 115 R HA 0.506 4.848 4.340 0.003 0.000 0.271 115 R C -1.264 175.062 176.300 0.043 0.000 1.013 115 R CA -1.234 54.918 56.100 0.087 0.000 0.876 115 R CB 0.835 31.168 30.300 0.056 0.000 1.348 115 R HN 0.482 nan 8.270 nan 0.000 0.453 116 M N 2.444 122.051 119.600 0.013 0.000 2.255 116 M HA 0.051 4.533 4.480 0.003 0.000 0.356 116 M C -0.131 176.148 176.300 -0.034 0.000 1.338 116 M CA 1.402 56.690 55.300 -0.020 0.000 0.962 116 M CB -0.224 32.363 32.600 -0.021 0.000 1.877 116 M HN 0.790 nan 8.290 nan 0.000 0.463 117 N N 1.422 120.072 118.700 -0.083 0.000 2.936 117 N HA -0.150 4.591 4.740 0.003 0.000 0.236 117 N C -1.256 174.205 175.510 -0.083 0.000 0.930 117 N CA 1.172 54.156 53.050 -0.110 0.000 0.966 117 N CB -1.187 37.257 38.487 -0.072 0.000 1.090 117 N HN 0.481 nan 8.380 nan 0.000 0.592 118 V N 0.189 120.091 119.914 -0.020 0.000 2.447 118 V HA 0.877 4.998 4.120 0.003 0.000 0.292 118 V C -0.008 176.134 176.094 0.079 0.000 1.021 118 V CA -0.172 62.163 62.300 0.059 0.000 0.850 118 V CB 1.632 33.537 31.823 0.136 0.000 1.005 118 V HN 0.383 nan 8.190 nan 0.000 0.426 119 A N 6.835 129.630 122.820 -0.041 0.000 2.608 119 A HA 0.990 5.312 4.320 0.003 0.000 0.292 119 A C -3.304 174.186 177.584 -0.157 0.000 1.066 119 A CA -1.276 50.581 52.037 -0.300 0.000 0.676 119 A CB 2.443 21.331 19.000 -0.187 0.000 1.277 119 A HN 0.486 nan 8.150 nan 0.000 0.413 120 P HA 0.547 nan 4.420 nan 0.000 0.284 120 P C -0.296 177.048 177.300 0.074 0.000 1.258 120 P CA -0.076 63.000 63.100 -0.041 0.000 0.824 120 P CB 1.695 33.316 31.700 -0.132 0.000 1.038 121 A N 1.950 124.784 122.820 0.023 0.000 2.302 121 A HA 0.413 4.734 4.320 0.003 0.000 0.285 121 A C 0.247 177.724 177.584 -0.178 0.000 1.105 121 A CA -0.368 51.484 52.037 -0.308 0.000 0.816 121 A CB -0.112 18.557 19.000 -0.552 0.000 1.067 121 A HN 0.628 nan 8.150 nan 0.000 0.489 122 C N 1.128 120.271 119.300 -0.260 0.000 2.534 122 C HA 0.514 4.975 4.460 0.003 0.000 0.385 122 C C 0.818 175.878 174.990 0.116 0.000 1.264 122 C CA -0.294 58.659 59.018 -0.108 0.000 2.342 122 C CB -0.568 26.986 27.740 -0.311 0.000 2.564 122 C HN 0.745 nan 8.230 nan 0.000 0.603 123 L N 1.006 122.340 121.223 0.185 0.000 2.397 123 L HA 0.506 4.847 4.340 0.003 0.000 0.266 123 L C 0.245 177.291 176.870 0.293 0.000 1.040 123 L CA -0.396 54.577 54.840 0.222 0.000 0.800 123 L CB 0.599 42.748 42.059 0.150 0.000 1.324 123 L HN 0.654 nan 8.230 nan 0.000 0.469 124 E N -0.433 119.809 120.200 0.070 0.000 2.207 124 E HA 0.270 4.621 4.350 0.003 0.000 0.270 124 E C 0.095 176.735 176.600 0.067 0.000 0.927 124 E CA -0.635 55.797 56.400 0.053 0.000 0.799 124 E CB 2.362 32.066 29.700 0.007 0.000 1.172 124 E HN 0.356 nan 8.360 nan 0.000 0.404 125 R N 2.007 122.528 120.500 0.035 0.000 2.082 125 R HA -0.209 4.133 4.340 0.003 0.000 0.234 125 R C 0.871 177.153 176.300 -0.028 0.000 1.136 125 R CA 2.163 58.263 56.100 -0.001 0.000 0.935 125 R CB -0.051 30.245 30.300 -0.006 0.000 0.842 125 R HN 0.584 nan 8.270 nan 0.000 0.430 126 D N -0.528 119.867 120.400 -0.008 0.000 2.084 126 D HA -0.214 4.428 4.640 0.003 0.000 0.194 126 D C 1.507 177.785 176.300 -0.037 0.000 0.990 126 D CA 1.258 55.241 54.000 -0.029 0.000 0.826 126 D CB -0.631 40.165 40.800 -0.007 0.000 0.971 126 D HN 0.395 nan 8.370 nan 0.000 0.453 127 W N 2.064 123.253 121.300 -0.186 0.000 2.338 127 W HA -0.163 4.498 4.660 0.002 0.000 0.304 127 W C 2.450 178.780 176.519 -0.315 0.000 1.212 127 W CA 2.436 59.629 57.345 -0.253 0.000 1.264 127 W CB -0.394 28.898 29.460 -0.279 0.000 1.142 127 W HN -0.015 nan 8.180 nan 0.000 0.512 128 A N 0.300 122.997 122.820 -0.205 0.000 1.892 128 A HA -0.288 4.034 4.320 0.003 0.000 0.218 128 A C 1.823 179.132 177.584 -0.458 0.000 1.188 128 A CA 2.230 54.029 52.037 -0.398 0.000 0.631 128 A CB -1.006 17.894 19.000 -0.167 0.000 0.822 128 A HN 0.498 nan 8.150 nan 0.000 0.447 129 E N 0.247 120.252 120.200 -0.326 0.000 2.031 129 E HA -0.113 4.238 4.350 0.003 0.000 0.193 129 E C 1.740 178.115 176.600 -0.374 0.000 0.994 129 E CA 1.332 57.538 56.400 -0.324 0.000 0.800 129 E CB -0.217 29.349 29.700 -0.225 0.000 0.752 129 E HN 0.710 nan 8.360 nan 0.000 0.447 130 S N 0.778 116.266 115.700 -0.354 0.000 3.048 130 S HA 0.015 4.486 4.470 0.003 0.000 0.254 130 S C 0.990 175.309 174.600 -0.468 0.000 1.084 130 S CA 0.105 58.099 58.200 -0.344 0.000 1.195 130 S CB -0.663 62.389 63.200 -0.248 0.000 0.870 130 S HN 0.264 nan 8.310 nan 0.000 0.483 131 M N -0.425 118.783 119.600 -0.654 0.000 2.785 131 M HA -0.258 4.223 4.480 0.003 0.000 0.151 131 M C 1.246 176.941 176.300 -1.009 0.000 0.687 131 M CA 1.802 56.493 55.300 -1.015 0.000 0.550 131 M CB -2.760 29.336 32.600 -0.840 0.000 2.023 131 M HN 0.791 nan 8.290 nan 0.000 0.337 132 T N -3.175 111.011 114.554 -0.614 0.000 3.069 132 T HA 0.195 4.546 4.350 0.003 0.000 0.252 132 T C 0.753 175.295 174.700 -0.263 0.000 1.053 132 T CA -0.221 61.634 62.100 -0.409 0.000 0.964 132 T CB 0.338 69.022 68.868 -0.308 0.000 1.005 132 T HN 0.331 nan 8.240 nan 0.000 0.532 133 Q N 1.525 121.187 119.800 -0.230 0.000 2.471 133 Q HA 0.303 4.644 4.340 0.003 0.000 0.223 133 Q C 1.068 177.128 176.000 0.099 0.000 1.045 133 Q CA -0.002 55.788 55.803 -0.023 0.000 0.956 133 Q CB 1.009 29.786 28.738 0.065 0.000 1.249 133 Q HN 0.372 nan 8.270 nan 0.000 0.549 134 K N 0.070 120.533 120.400 0.106 0.000 2.062 134 K HA -0.045 4.276 4.320 0.003 0.000 0.205 134 K C 0.995 177.701 176.600 0.177 0.000 1.051 134 K CA 1.385 57.745 56.287 0.121 0.000 0.941 134 K CB 0.068 32.604 32.500 0.059 0.000 0.719 134 K HN 0.789 nan 8.250 nan 0.000 0.440 135 T N -2.379 112.259 114.554 0.139 0.000 2.865 135 T HA 0.654 5.006 4.350 0.003 0.000 0.294 135 T C -0.086 174.572 174.700 -0.069 0.000 1.119 135 T CA -0.858 61.239 62.100 -0.005 0.000 1.007 135 T CB 2.312 71.171 68.868 -0.014 0.000 1.225 135 T HN 0.144 nan 8.240 nan 0.000 0.515 136 G N -0.409 108.231 108.800 -0.267 0.000 3.015 136 G HA2 0.754 4.715 3.960 0.003 0.000 0.281 136 G HA3 0.754 4.715 3.960 0.003 0.000 0.281 136 G C -1.660 173.029 174.900 -0.351 0.000 1.386 136 G CA -1.094 43.788 45.100 -0.363 0.000 0.959 136 G HN 0.890 nan 8.290 nan 0.000 0.522 137 I N 0.222 120.548 120.570 -0.406 0.000 2.499 137 I HA 0.426 4.598 4.170 0.003 0.000 0.288 137 I C -0.601 175.404 176.117 -0.187 0.000 1.048 137 I CA -0.942 60.249 61.300 -0.182 0.000 1.062 137 I CB 2.176 40.192 38.000 0.027 0.000 1.238 137 I HN 0.340 nan 8.210 nan 0.000 0.426 138 V N 6.092 125.963 119.914 -0.071 0.000 2.769 138 V HA 0.871 4.992 4.120 0.003 0.000 0.312 138 V C -0.325 175.810 176.094 0.068 0.000 1.058 138 V CA 0.077 62.420 62.300 0.071 0.000 0.952 138 V CB 2.137 34.093 31.823 0.223 0.000 1.019 138 V HN 0.910 nan 8.190 nan 0.000 0.445 139 S N 3.203 118.956 115.700 0.088 0.000 2.625 139 S HA 1.025 5.497 4.470 0.003 0.000 0.271 139 S C -0.405 174.202 174.600 0.012 0.000 1.161 139 S CA -0.145 58.067 58.200 0.020 0.000 0.820 139 S CB 1.475 64.675 63.200 0.001 0.000 1.137 139 S HN 2.232 nan 8.310 nan 0.000 0.470 140 G N -0.493 108.256 108.800 -0.084 0.000 2.337 140 G HA2 0.406 4.368 3.960 0.003 0.000 0.298 140 G HA3 0.406 4.368 3.960 0.003 0.000 0.298 140 G C -1.257 173.537 174.900 -0.176 0.000 1.335 140 G CA -0.772 44.294 45.100 -0.056 0.000 0.875 140 G HN 0.649 nan 8.290 nan 0.000 0.579 141 F N 1.621 121.563 119.950 -0.013 0.000 2.641 141 F HA 0.419 4.947 4.527 0.002 0.000 0.302 141 F C 1.808 177.604 175.800 -0.007 0.000 1.098 141 F CA 0.289 58.280 58.000 -0.014 0.000 1.318 141 F CB 0.770 39.761 39.000 -0.017 0.000 1.035 141 F HN 0.662 nan 8.300 nan 0.000 0.551 142 G N 0.343 109.217 108.800 0.124 0.000 2.653 142 G HA2 0.248 4.210 3.960 0.003 0.000 0.265 142 G HA3 0.248 4.210 3.960 0.003 0.000 0.265 142 G C 0.083 175.011 174.900 0.047 0.000 1.237 142 G CA -0.754 44.397 45.100 0.085 0.000 0.946 142 G HN 0.135 nan 8.290 nan 0.000 0.522 143 R N -1.163 119.361 120.500 0.040 0.000 2.697 143 R HA 0.092 4.434 4.340 0.003 0.000 0.265 143 R C 1.540 177.809 176.300 -0.051 0.000 1.009 143 R CA 0.863 56.971 56.100 0.014 0.000 1.099 143 R CB 0.244 30.566 30.300 0.037 0.000 0.965 143 R HN 0.663 nan 8.270 nan 0.000 0.428 144 T N -1.789 112.686 114.554 -0.131 0.000 3.060 144 T HA 0.105 4.456 4.350 0.003 0.000 0.249 144 T C 0.481 174.790 174.700 -0.652 0.000 1.079 144 T CA 0.214 62.107 62.100 -0.346 0.000 1.013 144 T CB 0.064 68.700 68.868 -0.386 0.000 0.975 144 T HN 0.533 nan 8.240 nan 0.000 0.518 148 K N 0.900 121.352 120.400 0.087 0.000 2.367 148 K HA 0.245 4.566 4.320 0.003 0.000 0.194 148 K C 0.927 177.572 176.600 0.076 0.000 1.027 148 K CA 0.360 56.686 56.287 0.066 0.000 1.075 148 K CB 1.124 33.650 32.500 0.044 0.000 0.845 148 K HN 0.098 nan 8.250 nan 0.000 0.529 149 G N 2.081 110.948 108.800 0.112 0.000 2.529 149 G HA2 0.023 3.984 3.960 0.003 0.000 0.277 149 G HA3 0.023 3.984 3.960 0.003 0.000 0.277 149 G C -0.111 174.839 174.900 0.082 0.000 1.383 149 G CA -0.406 44.763 45.100 0.114 0.000 1.050 149 G HN 0.255 nan 8.290 nan 0.000 0.526 150 R N -1.488 119.059 120.500 0.078 0.000 2.875 150 R HA 0.454 4.795 4.340 0.003 0.000 0.251 150 R C -0.537 175.802 176.300 0.066 0.000 1.123 150 R CA -0.935 55.205 56.100 0.067 0.000 1.064 150 R CB 0.713 31.049 30.300 0.060 0.000 1.205 150 R HN 0.313 nan 8.270 nan 0.000 0.503 151 Q N 1.081 120.924 119.800 0.071 0.000 2.315 151 Q HA 0.016 4.357 4.340 0.003 0.000 0.289 151 Q C -0.118 175.936 176.000 0.091 0.000 1.044 151 Q CA 0.366 56.221 55.803 0.085 0.000 0.920 151 Q CB 1.103 29.896 28.738 0.091 0.000 1.214 151 Q HN 0.618 nan 8.270 nan 0.000 0.392 152 S N 0.817 116.579 115.700 0.104 0.000 2.576 152 S HA 0.106 4.577 4.470 0.003 0.000 0.276 152 S C 1.167 175.879 174.600 0.187 0.000 1.339 152 S CA 0.057 58.317 58.200 0.100 0.000 1.039 152 S CB 0.563 63.789 63.200 0.044 0.000 0.902 152 S HN 0.682 nan 8.310 nan 0.000 0.516 153 T N 2.129 116.771 114.554 0.148 0.000 3.065 153 T HA 0.298 4.649 4.350 0.003 0.000 0.252 153 T C 0.493 175.341 174.700 0.246 0.000 1.099 153 T CA -0.108 62.103 62.100 0.185 0.000 1.063 153 T CB 0.040 68.968 68.868 0.100 0.000 0.948 153 T HN 0.367 nan 8.240 nan 0.000 0.506 154 R N 1.234 121.813 120.500 0.132 0.000 2.514 154 R HA 0.529 4.871 4.340 0.003 0.000 0.301 154 R C -0.716 175.417 176.300 -0.279 0.000 0.962 154 R CA -1.532 54.572 56.100 0.008 0.000 0.882 154 R CB 1.298 31.580 30.300 -0.032 0.000 1.143 154 R HN 0.246 nan 8.270 nan 0.000 0.452 155 L N 2.716 123.603 121.223 -0.561 0.000 2.462 155 L HA 0.171 4.512 4.340 0.003 0.000 0.272 155 L C -0.281 176.317 176.870 -0.453 0.000 1.166 155 L CA 0.868 55.138 54.840 -0.950 0.000 0.880 155 L CB 0.109 41.677 42.059 -0.819 0.000 1.142 155 L HN 0.432 nan 8.230 nan 0.000 0.473 156 K N 5.994 126.164 120.400 -0.383 0.000 2.340 156 K HA 0.734 5.055 4.320 0.003 0.000 0.244 156 K C -0.805 175.703 176.600 -0.153 0.000 0.973 156 K CA -0.795 55.367 56.287 -0.209 0.000 0.828 156 K CB 2.133 34.542 32.500 -0.151 0.000 1.226 156 K HN 0.749 nan 8.250 nan 0.000 0.437 157 M N 0.413 119.953 119.600 -0.101 0.000 2.619 157 M HA 0.703 5.184 4.480 0.003 0.000 0.297 157 M C -1.678 174.602 176.300 -0.034 0.000 1.229 157 M CA -1.166 54.099 55.300 -0.057 0.000 0.860 157 M CB 1.964 34.531 32.600 -0.055 0.000 1.741 157 M HN 0.461 nan 8.290 nan 0.000 0.462 158 L N 1.053 122.268 121.223 -0.013 0.000 2.543 158 L HA 0.498 4.840 4.340 0.003 0.000 0.265 158 L C -1.302 175.562 176.870 -0.010 0.000 0.945 158 L CA -0.035 54.801 54.840 -0.006 0.000 0.869 158 L CB 2.405 44.467 42.059 0.005 0.000 1.294 158 L HN 0.970 nan 8.230 nan 0.000 0.405 159 E N 3.540 123.735 120.200 -0.009 0.000 2.257 159 E HA 0.513 4.864 4.350 0.003 0.000 0.278 159 E C -1.071 175.513 176.600 -0.026 0.000 1.049 159 E CA -0.431 55.956 56.400 -0.021 0.000 0.876 159 E CB 0.855 30.555 29.700 -0.001 0.000 1.035 159 E HN 0.532 nan 8.360 nan 0.000 0.419 160 V N 2.598 122.472 119.914 -0.067 0.000 2.531 160 V HA 0.567 4.689 4.120 0.003 0.000 0.301 160 V C -2.646 173.387 176.094 -0.102 0.000 1.034 160 V CA -2.801 59.469 62.300 -0.050 0.000 0.865 160 V CB 1.337 33.146 31.823 -0.022 0.000 0.995 160 V HN 0.586 nan 8.190 nan 0.000 0.424 161 P HA 0.288 nan 4.420 nan 0.000 0.271 161 P C -0.958 176.299 177.300 -0.072 0.000 1.218 161 P CA 0.088 63.168 63.100 -0.033 0.000 0.780 161 P CB 0.186 31.904 31.700 0.030 0.000 0.901 162 Y N 0.705 121.012 120.300 0.011 0.000 2.511 162 Y HA 0.146 4.697 4.550 0.002 0.000 0.332 162 Y C 0.762 176.623 175.900 -0.065 0.000 1.177 162 Y CA 0.504 58.595 58.100 -0.016 0.000 1.422 162 Y CB 0.251 38.666 38.460 -0.074 0.000 1.271 162 Y HN 0.046 nan 8.280 nan 0.000 0.550 163 V N 4.017 123.964 119.914 0.054 0.000 2.398 163 V HA 0.082 4.203 4.120 0.003 0.000 0.286 163 V C -0.249 175.788 176.094 -0.095 0.000 1.026 163 V CA -1.276 60.935 62.300 -0.148 0.000 0.868 163 V CB 1.437 32.936 31.823 -0.541 0.000 0.982 163 V HN 0.772 nan 8.190 nan 0.000 0.443 164 D N 3.568 123.913 120.400 -0.092 0.000 2.648 164 D HA -0.117 4.524 4.640 0.003 0.000 0.229 164 D C 1.340 177.596 176.300 -0.074 0.000 1.119 164 D CA 0.623 54.582 54.000 -0.069 0.000 0.850 164 D CB 0.629 41.397 40.800 -0.053 0.000 1.169 164 D HN 0.540 nan 8.370 nan 0.000 0.489 165 R N 3.020 123.491 120.500 -0.049 0.000 2.096 165 R HA -0.216 4.125 4.340 0.003 0.000 0.235 165 R C 1.632 177.920 176.300 -0.019 0.000 1.127 165 R CA 1.553 57.636 56.100 -0.028 0.000 0.968 165 R CB -0.169 30.116 30.300 -0.024 0.000 0.861 165 R HN 0.577 nan 8.270 nan 0.000 0.440 166 N N -0.210 118.478 118.700 -0.020 0.000 2.058 166 N HA -0.124 4.618 4.740 0.003 0.000 0.191 166 N C 1.501 177.015 175.510 0.006 0.000 1.037 166 N CA 2.179 55.226 53.050 -0.005 0.000 0.848 166 N CB -0.154 38.329 38.487 -0.007 0.000 1.021 166 N HN 0.078 nan 8.380 nan 0.000 0.422 167 S N -0.472 115.226 115.700 -0.004 0.000 2.359 167 S HA -0.215 4.256 4.470 0.003 0.000 0.224 167 S C 2.354 176.985 174.600 0.052 0.000 1.035 167 S CA 1.250 59.465 58.200 0.026 0.000 1.018 167 S CB -1.012 62.193 63.200 0.008 0.000 0.876 167 S HN 0.672 nan 8.310 nan 0.000 0.448 168 c N 2.411 120.989 118.600 -0.036 0.000 2.398 168 c HA -0.139 4.433 4.570 0.003 0.000 0.276 168 c C 2.487 176.626 174.090 0.082 0.000 1.222 168 c CA 1.260 57.584 56.329 -0.008 0.000 1.746 168 c CB -1.198 41.260 42.510 -0.086 0.000 2.039 168 c HN 0.540 nan 8.230 nan 0.000 0.470 169 K N 0.150 120.584 120.400 0.057 0.000 2.026 169 K HA -0.085 4.236 4.320 0.003 0.000 0.208 169 K C 2.016 178.659 176.600 0.071 0.000 1.048 169 K CA 1.644 57.974 56.287 0.071 0.000 0.929 169 K CB -0.355 32.175 32.500 0.050 0.000 0.713 169 K HN 0.565 nan 8.250 nan 0.000 0.439 170 L N 1.109 122.369 121.223 0.062 0.000 2.079 170 L HA -0.202 4.139 4.340 0.003 0.000 0.210 170 L C 2.555 179.466 176.870 0.069 0.000 1.081 170 L CA 1.485 56.358 54.840 0.055 0.000 0.752 170 L CB -0.628 41.461 42.059 0.049 0.000 0.896 170 L HN 0.298 nan 8.230 nan 0.000 0.433 171 S N -2.104 113.666 115.700 0.116 0.000 2.481 171 S HA -0.058 4.413 4.470 0.003 0.000 0.231 171 S C 1.122 175.782 174.600 0.099 0.000 0.996 171 S CA 0.190 58.464 58.200 0.124 0.000 0.942 171 S CB -0.112 63.237 63.200 0.248 0.000 0.768 171 S HN 0.269 nan 8.310 nan 0.000 0.520 172 S N 0.535 116.304 115.700 0.114 0.000 2.480 172 S HA 0.464 4.935 4.470 0.003 0.000 0.286 172 S C 0.775 175.405 174.600 0.049 0.000 1.180 172 S CA -0.683 57.602 58.200 0.142 0.000 1.075 172 S CB 1.198 64.532 63.200 0.224 0.000 0.996 172 S HN 0.337 nan 8.310 nan 0.000 0.487 173 S N 3.708 119.386 115.700 -0.036 0.000 2.522 173 S HA 0.204 4.676 4.470 0.003 0.000 0.227 173 S C -0.307 173.879 174.600 -0.690 0.000 0.986 173 S CA 0.577 58.535 58.200 -0.404 0.000 0.929 173 S CB -0.253 62.570 63.200 -0.629 0.000 0.769 173 S HN 0.668 nan 8.310 nan 0.000 0.529 174 F N -0.288 119.716 119.950 0.091 0.000 2.631 174 F HA 0.525 5.053 4.527 0.000 0.000 0.328 174 F C -0.091 175.770 175.800 0.102 0.000 1.067 174 F CA -1.530 56.496 58.000 0.043 0.000 0.969 174 F CB 0.762 39.713 39.000 -0.082 0.000 1.332 174 F HN -0.145 nan 8.300 nan 0.000 0.490 175 I N 3.336 124.056 120.570 0.250 0.000 2.471 175 I HA 0.210 4.381 4.170 0.003 0.000 0.286 175 I C -0.779 175.484 176.117 0.243 0.000 1.079 175 I CA -0.260 61.150 61.300 0.182 0.000 1.398 175 I CB 0.163 38.228 38.000 0.108 0.000 1.403 175 I HN 0.250 nan 8.210 nan 0.000 0.530 176 I N 7.959 128.659 120.570 0.216 0.000 2.287 176 I HA 0.124 4.296 4.170 0.003 0.000 0.290 176 I C 0.975 177.172 176.117 0.132 0.000 1.069 176 I CA -0.168 61.259 61.300 0.212 0.000 1.237 176 I CB 0.073 38.166 38.000 0.156 0.000 1.418 176 I HN 0.613 nan 8.210 nan 0.000 0.481 177 T N 2.632 117.262 114.554 0.126 0.000 2.732 177 T HA 0.143 4.495 4.350 0.003 0.000 0.287 177 T C 0.935 175.651 174.700 0.027 0.000 0.993 177 T CA -0.253 61.882 62.100 0.057 0.000 0.966 177 T CB 1.057 69.939 68.868 0.024 0.000 1.047 177 T HN 0.568 nan 8.240 nan 0.000 0.527 178 Q N 0.031 119.817 119.800 -0.023 0.000 2.436 178 Q HA 0.008 4.350 4.340 0.003 0.000 0.209 178 Q C 1.208 177.158 176.000 -0.083 0.000 0.965 178 Q CA 0.470 56.244 55.803 -0.048 0.000 0.910 178 Q CB -0.065 28.631 28.738 -0.070 0.000 0.980 178 Q HN 0.556 nan 8.270 nan 0.000 0.491 179 N N -0.094 118.539 118.700 -0.110 0.000 2.370 179 N HA 0.118 4.859 4.740 0.003 0.000 0.198 179 N C -0.069 175.491 175.510 0.083 0.000 1.156 179 N CA 0.521 53.506 53.050 -0.107 0.000 0.839 179 N CB 0.409 38.778 38.487 -0.198 0.000 0.989 179 N HN 0.248 nan 8.380 nan 0.000 0.468 180 M N -0.168 119.493 119.600 0.103 0.000 2.658 180 M HA 0.504 4.986 4.480 0.003 0.000 0.295 180 M C -1.112 175.308 176.300 0.200 0.000 1.248 180 M CA -1.056 54.324 55.300 0.134 0.000 0.843 180 M CB 2.567 35.240 32.600 0.122 0.000 1.749 180 M HN -0.062 nan 8.290 nan 0.000 0.464 181 F N -1.465 118.496 119.950 0.018 0.000 2.711 181 F HA 0.824 5.353 4.527 0.003 0.000 0.313 181 F C -1.814 173.983 175.800 -0.006 0.000 1.141 181 F CA -1.237 56.756 58.000 -0.012 0.000 0.941 181 F CB 0.916 39.902 39.000 -0.024 0.000 1.349 181 F HN 0.536 nan 8.300 nan 0.000 0.464 182 c N 2.235 120.888 118.600 0.088 0.000 2.411 182 c HA 0.990 5.561 4.570 0.003 0.000 0.330 182 c C -0.026 174.079 174.090 0.025 0.000 1.224 182 c CA 0.094 56.401 56.329 -0.038 0.000 1.770 182 c CB 0.448 42.875 42.510 -0.138 0.000 2.297 182 c HN 1.092 nan 8.230 nan 0.000 0.507 183 A N 2.391 125.219 122.820 0.014 0.000 2.574 183 A HA 0.974 5.296 4.320 0.003 0.000 0.297 183 A C -0.133 177.534 177.584 0.139 0.000 1.062 183 A CA 0.410 52.443 52.037 -0.007 0.000 0.686 183 A CB 1.194 20.067 19.000 -0.213 0.000 1.285 183 A HN 2.198 nan 8.150 nan 0.000 0.403 184 G N -0.142 108.736 108.800 0.129 0.000 2.250 184 G HA2 0.307 4.269 3.960 0.003 0.000 0.196 184 G HA3 0.307 4.269 3.960 0.003 0.000 0.196 184 G C 1.054 176.111 174.900 0.261 0.000 1.308 184 G CA 0.717 45.934 45.100 0.196 0.000 1.207 184 G HN 2.153 nan 8.290 nan 0.000 0.505 185 T N -0.480 114.039 114.554 -0.059 0.000 2.736 185 T HA -0.258 4.094 4.350 0.003 0.000 0.265 185 T C 1.331 176.017 174.700 -0.022 0.000 1.031 185 T CA 2.337 64.410 62.100 -0.046 0.000 1.155 185 T CB -0.421 68.433 68.868 -0.025 0.000 0.849 185 T HN 0.759 nan 8.240 nan 0.000 0.471 186 K N 2.030 122.428 120.400 -0.003 0.000 2.511 186 K HA -0.046 4.275 4.320 0.003 0.000 0.280 186 K C 0.123 176.727 176.600 0.007 0.000 1.008 186 K CA 0.247 56.539 56.287 0.008 0.000 1.050 186 K CB 0.160 32.671 32.500 0.019 0.000 0.889 186 K HN 0.471 nan 8.250 nan 0.000 0.484 187 Q N 3.603 123.410 119.800 0.012 0.000 3.179 187 Q HA 0.041 4.382 4.340 0.003 0.000 0.328 187 Q C -0.962 175.051 176.000 0.021 0.000 1.336 187 Q CA 0.361 56.174 55.803 0.017 0.000 0.939 187 Q CB 0.201 28.955 28.738 0.027 0.000 1.658 187 Q HN 0.427 nan 8.270 nan 0.000 0.486 188 E N 0.733 120.944 120.200 0.018 0.000 2.256 188 E HA 0.424 4.775 4.350 0.003 0.000 0.268 188 E C -1.212 175.405 176.600 0.028 0.000 0.877 188 E CA -0.540 55.871 56.400 0.019 0.000 0.757 188 E CB 1.803 31.515 29.700 0.019 0.000 1.183 188 E HN 0.069 nan 8.360 nan 0.000 0.418 189 D N 0.364 120.780 120.400 0.026 0.000 2.725 189 D HA 0.462 5.104 4.640 0.003 0.000 0.292 189 D C -1.358 174.963 176.300 0.035 0.000 1.288 189 D CA -0.362 53.662 54.000 0.041 0.000 0.784 189 D CB 1.473 42.286 40.800 0.022 0.000 1.308 189 D HN 0.435 nan 8.370 nan 0.000 0.429 190 A N -0.239 122.607 122.820 0.044 0.000 2.250 190 A HA 0.753 5.074 4.320 0.003 0.000 0.283 190 A C 0.140 177.726 177.584 0.003 0.000 1.206 190 A CA 0.065 52.117 52.037 0.025 0.000 0.840 190 A CB 0.478 19.484 19.000 0.009 0.000 1.220 190 A HN 0.726 nan 8.150 nan 0.000 0.505 191 c N -2.524 116.080 118.600 0.007 0.000 3.260 191 c HA 0.412 4.984 4.570 0.003 0.000 0.366 191 c C -0.689 173.424 174.090 0.039 0.000 1.537 191 c CA -0.534 55.805 56.329 0.017 0.000 1.160 191 c CB 0.492 43.011 42.510 0.016 0.000 1.760 191 c HN 0.996 nan 8.230 nan 0.000 0.432 192 Q N 0.435 120.266 119.800 0.052 0.000 2.286 192 Q HA 0.381 4.722 4.340 0.003 0.000 0.290 192 Q C 1.088 177.137 176.000 0.082 0.000 1.049 192 Q CA 1.862 57.711 55.803 0.076 0.000 0.923 192 Q CB 0.330 29.115 28.738 0.078 0.000 1.183 192 Q HN 1.663 nan 8.270 nan 0.000 0.383 193 G N 4.056 112.915 108.800 0.098 0.000 2.284 193 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 193 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 193 G C 0.472 175.413 174.900 0.068 0.000 1.009 193 G CA 0.222 45.376 45.100 0.091 0.000 0.625 193 G HN 0.721 nan 8.290 nan 0.000 0.501 194 D N 1.270 121.710 120.400 0.065 0.000 2.277 194 D HA 0.148 4.789 4.640 0.003 0.000 0.208 194 D C 1.543 177.870 176.300 0.045 0.000 0.962 194 D CA 0.933 54.966 54.000 0.055 0.000 0.865 194 D CB -0.110 40.716 40.800 0.043 0.000 0.939 194 D HN 0.388 nan 8.370 nan 0.000 0.510 195 S N -0.692 115.046 115.700 0.063 0.000 2.571 195 S HA 0.216 4.687 4.470 0.003 0.000 0.298 195 S C 1.603 176.194 174.600 -0.015 0.000 1.280 195 S CA 0.933 59.183 58.200 0.083 0.000 1.052 195 S CB 0.727 64.070 63.200 0.238 0.000 0.799 195 S HN 0.496 nan 8.310 nan 0.000 0.501 196 G N 2.053 110.843 108.800 -0.016 0.000 2.267 196 G HA2 -0.226 3.736 3.960 0.003 0.000 0.257 196 G HA3 -0.226 3.736 3.960 0.003 0.000 0.257 196 G C 0.511 175.426 174.900 0.025 0.000 0.998 196 G CA 0.223 45.292 45.100 -0.051 0.000 0.620 196 G HN 1.163 nan 8.290 nan 0.000 0.529 197 G N 0.677 109.510 108.800 0.055 0.000 2.683 197 G HA2 0.515 4.476 3.960 0.003 0.000 0.260 197 G HA3 0.515 4.476 3.960 0.003 0.000 0.260 197 G C -2.176 172.827 174.900 0.172 0.000 1.238 197 G CA -0.219 44.946 45.100 0.108 0.000 0.934 197 G HN 0.323 nan 8.290 nan 0.000 0.534 198 P HA 0.141 nan 4.420 nan 0.000 0.281 198 P C -0.679 176.789 177.300 0.280 0.000 1.252 198 P CA 0.041 63.284 63.100 0.239 0.000 0.778 198 P CB 0.829 32.697 31.700 0.280 0.000 0.895 199 H N 3.732 122.923 119.070 0.202 0.000 2.638 199 H HA 0.433 4.990 4.556 0.003 0.000 0.317 199 H C -1.115 174.284 175.328 0.118 0.000 1.006 199 H CA -0.702 55.441 56.048 0.157 0.000 1.222 199 H CB 0.917 30.761 29.762 0.137 0.000 1.419 199 H HN 0.188 nan 8.280 nan 0.000 0.489 200 V N 2.891 122.775 119.914 -0.051 0.000 2.815 200 V HA 0.694 4.816 4.120 0.003 0.000 0.314 200 V C -0.302 175.801 176.094 0.015 0.000 1.064 200 V CA -0.657 61.655 62.300 0.019 0.000 0.952 200 V CB 1.905 33.660 31.823 -0.112 0.000 1.020 200 V HN 0.709 nan 8.190 nan 0.000 0.439 201 T N 3.521 118.156 114.554 0.134 0.000 2.824 201 T HA 0.524 4.876 4.350 0.003 0.000 0.282 201 T C -0.410 174.365 174.700 0.125 0.000 0.993 201 T CA -0.477 61.704 62.100 0.136 0.000 0.967 201 T CB 1.402 70.389 68.868 0.198 0.000 0.960 201 T HN 0.972 nan 8.240 nan 0.000 0.441 202 R N 2.655 123.141 120.500 -0.024 0.000 2.349 202 R HA 0.573 4.914 4.340 0.003 0.000 0.299 202 R C -1.553 174.781 176.300 0.057 0.000 1.027 202 R CA -0.465 55.463 56.100 -0.287 0.000 0.958 202 R CB 0.490 30.449 30.300 -0.567 0.000 1.047 202 R HN 0.553 nan 8.270 nan 0.000 0.468 203 F N 4.242 124.189 119.950 -0.004 0.000 2.562 203 F HA 0.274 4.803 4.527 0.003 0.000 0.319 203 F C -0.547 175.318 175.800 0.108 0.000 1.154 203 F CA -0.738 57.332 58.000 0.117 0.000 0.931 203 F CB 1.257 40.449 39.000 0.320 0.000 1.198 203 F HN 0.712 nan 8.300 nan 0.000 0.444 204 K N 5.685 125.797 120.400 -0.480 0.000 3.490 204 K HA -0.263 4.059 4.320 0.003 0.000 0.273 204 K C -0.298 176.240 176.600 -0.103 0.000 0.916 204 K CA 1.185 57.295 56.287 -0.295 0.000 0.718 204 K CB -1.000 31.333 32.500 -0.280 0.000 1.477 204 K HN 0.853 nan 8.250 nan 0.000 0.452 205 D N -2.012 118.316 120.400 -0.119 0.000 3.077 205 D HA -0.140 4.501 4.640 0.003 0.000 0.217 205 D C -0.377 175.910 176.300 -0.021 0.000 1.162 205 D CA 1.967 55.934 54.000 -0.055 0.000 0.943 205 D CB -0.884 39.924 40.800 0.014 0.000 1.122 205 D HN 0.478 nan 8.370 nan 0.000 0.413 206 T N 0.211 114.715 114.554 -0.082 0.000 2.829 206 T HA 0.506 4.858 4.350 0.003 0.000 0.280 206 T C -0.302 174.188 174.700 -0.349 0.000 0.999 206 T CA -0.463 61.563 62.100 -0.123 0.000 0.983 206 T CB 1.286 70.069 68.868 -0.141 0.000 0.968 206 T HN -0.121 nan 8.240 nan 0.000 0.446 207 Y N 1.805 121.875 120.300 -0.382 0.000 2.328 207 Y HA 0.588 5.139 4.550 0.002 0.000 0.337 207 Y C -0.385 175.106 175.900 -0.682 0.000 1.008 207 Y CA -1.239 56.600 58.100 -0.435 0.000 1.129 207 Y CB 0.694 38.806 38.460 -0.580 0.000 1.185 207 Y HN 0.523 nan 8.280 nan 0.000 0.476 208 F N 1.529 121.450 119.950 -0.048 0.000 2.469 208 F HA 0.509 5.037 4.527 0.002 0.000 0.332 208 F C -0.250 175.525 175.800 -0.042 0.000 1.103 208 F CA -1.435 56.548 58.000 -0.029 0.000 0.979 208 F CB 1.192 40.243 39.000 0.085 0.000 1.137 208 F HN 0.070 nan 8.300 nan 0.000 0.463 209 V N 2.056 122.044 119.914 0.122 0.000 2.540 209 V HA 0.099 4.220 4.120 0.003 0.000 0.297 209 V C 0.649 176.872 176.094 0.214 0.000 1.024 209 V CA 0.748 63.123 62.300 0.124 0.000 1.105 209 V CB 0.322 32.219 31.823 0.124 0.000 0.938 209 V HN 1.060 nan 8.190 nan 0.000 0.482 210 T N 0.322 115.041 114.554 0.276 0.000 2.969 210 T HA 0.449 4.800 4.350 0.003 0.000 0.258 210 T C 0.579 175.479 174.700 0.334 0.000 0.962 210 T CA 0.419 62.677 62.100 0.265 0.000 0.903 210 T CB 0.773 69.807 68.868 0.276 0.000 1.177 210 T HN 1.022 nan 8.240 nan 0.000 0.511 211 G N 0.548 109.599 108.800 0.419 0.000 2.684 211 G HA2 0.692 4.654 3.960 0.003 0.000 0.290 211 G HA3 0.692 4.654 3.960 0.003 0.000 0.290 211 G C -2.006 173.122 174.900 0.381 0.000 1.425 211 G CA -0.947 44.408 45.100 0.426 0.000 0.822 211 G HN 0.321 nan 8.290 nan 0.000 0.482 212 I N 0.797 121.560 120.570 0.321 0.000 2.466 212 I HA 0.249 4.421 4.170 0.003 0.000 0.289 212 I C 0.029 176.240 176.117 0.156 0.000 1.026 212 I CA -1.055 60.382 61.300 0.228 0.000 1.078 212 I CB 2.307 40.392 38.000 0.141 0.000 1.249 212 I HN 0.155 nan 8.210 nan 0.000 0.429 213 V N 5.268 125.245 119.914 0.105 0.000 2.475 213 V HA -0.068 4.053 4.120 0.003 0.000 0.292 213 V C 0.943 176.977 176.094 -0.101 0.000 1.003 213 V CA 0.836 63.027 62.300 -0.182 0.000 1.120 213 V CB 0.702 32.489 31.823 -0.061 0.000 0.937 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.273 120.830 115.700 -0.239 0.000 2.877 214 S HA 0.339 4.811 4.470 0.003 0.000 0.230 214 S C -0.001 174.743 174.600 0.241 0.000 0.999 214 S CA 0.114 58.383 58.200 0.116 0.000 0.866 214 S CB 0.482 63.779 63.200 0.162 0.000 0.819 214 S HN 0.887 nan 8.310 nan 0.000 0.607 215 W N -0.487 120.717 121.300 -0.159 0.000 2.989 215 W HA 0.609 5.276 4.660 0.011 0.000 0.344 215 W C -0.771 175.629 176.519 -0.200 0.000 1.233 215 W CA -0.649 56.572 57.345 -0.208 0.000 1.187 215 W CB 0.324 29.560 29.460 -0.373 0.000 1.443 215 W HN 0.469 nan 8.180 nan 0.000 0.573 216 G N 0.467 109.307 108.800 0.067 0.000 2.632 216 G HA2 0.463 4.424 3.960 0.003 0.000 0.292 216 G HA3 0.463 4.424 3.960 0.003 0.000 0.292 216 G C -1.698 173.291 174.900 0.149 0.000 1.465 216 G CA -0.864 44.212 45.100 -0.040 0.000 0.824 216 G HN 0.471 nan 8.290 nan 0.000 0.509 220 c N -0.071 118.541 118.600 0.021 0.000 2.397 220 c HA 0.746 5.317 4.570 0.003 0.000 0.325 220 c C 1.198 175.294 174.090 0.011 0.000 1.201 220 c CA 0.633 56.970 56.329 0.014 0.000 1.377 220 c CB 0.165 42.690 42.510 0.024 0.000 2.038 220 c HN 2.479 nan 8.230 nan 0.000 0.457 221 A N 2.365 125.184 122.820 -0.002 0.000 3.132 221 A HA -0.240 4.081 4.320 0.003 0.000 0.266 221 A C 1.404 178.973 177.584 -0.025 0.000 1.216 221 A CA 1.833 53.865 52.037 -0.008 0.000 0.985 221 A CB -1.634 17.373 19.000 0.012 0.000 1.102 221 A HN 0.943 nan 8.150 nan 0.000 0.833 222 R N -1.108 119.376 120.500 -0.027 0.000 0.852 222 R HA 0.193 4.535 4.340 0.003 0.000 0.046 222 R C 1.959 178.214 176.300 -0.075 0.000 0.421 222 R CA 0.815 56.894 56.100 -0.035 0.000 2.156 222 R CB -0.740 29.548 30.300 -0.020 0.000 0.468 222 R HN 1.448 nan 8.270 nan 0.000 0.802 223 G N 1.137 109.828 108.800 -0.183 0.000 2.405 223 G HA2 -0.311 3.650 3.960 0.003 0.000 0.330 223 G HA3 -0.311 3.650 3.960 0.003 0.000 0.330 223 G C -0.177 174.542 174.900 -0.302 0.000 0.950 223 G CA 1.295 46.269 45.100 -0.211 0.000 0.735 223 G HN 0.173 nan 8.290 nan 0.000 0.516 224 K N -1.238 118.939 120.400 -0.372 0.000 2.340 224 K HA 0.692 5.013 4.320 0.003 0.000 0.244 224 K C -0.831 175.463 176.600 -0.511 0.000 0.973 224 K CA -0.844 55.255 56.287 -0.314 0.000 0.828 224 K CB 1.611 34.045 32.500 -0.109 0.000 1.226 224 K HN 0.116 nan 8.250 nan 0.000 0.437 225 Y N -1.271 119.008 120.300 -0.034 0.000 2.633 225 Y HA 0.489 5.041 4.550 0.002 0.000 0.339 225 Y C 0.937 176.768 175.900 -0.114 0.000 1.045 225 Y CA -1.015 57.057 58.100 -0.046 0.000 1.098 225 Y CB 1.583 40.023 38.460 -0.033 0.000 1.296 225 Y HN 0.688 nan 8.280 nan 0.000 0.494 226 G N 1.681 110.548 108.800 0.112 0.000 2.390 226 G HA2 0.488 4.449 3.960 0.003 0.000 0.270 226 G HA3 0.488 4.449 3.960 0.003 0.000 0.270 226 G C -0.879 173.885 174.900 -0.228 0.000 1.211 226 G CA -0.380 44.675 45.100 -0.076 0.000 0.842 226 G HN 0.338 nan 8.290 nan 0.000 0.519 227 I N 1.873 122.033 120.570 -0.682 0.000 2.354 227 I HA 0.341 4.513 4.170 0.003 0.000 0.292 227 I C -0.877 174.737 176.117 -0.838 0.000 0.989 227 I CA -1.184 59.617 61.300 -0.833 0.000 1.188 227 I CB 0.870 37.869 38.000 -1.668 0.000 1.342 227 I HN 0.326 nan 8.210 nan 0.000 0.457 228 Y N 2.808 122.665 120.300 -0.738 0.000 2.468 228 Y HA 0.379 4.931 4.550 0.004 0.000 0.342 228 Y C 0.903 176.566 175.900 -0.394 0.000 1.021 228 Y CA -0.938 56.770 58.100 -0.654 0.000 1.079 228 Y CB 1.521 39.292 38.460 -1.149 0.000 1.226 228 Y HN 0.414 nan 8.280 nan 0.000 0.460 229 T N 2.807 117.381 114.554 0.033 0.000 2.834 229 T HA 0.063 4.415 4.350 0.003 0.000 0.298 229 T C 0.063 174.953 174.700 0.315 0.000 0.966 229 T CA -0.505 61.703 62.100 0.179 0.000 1.141 229 T CB 0.028 68.992 68.868 0.160 0.000 0.905 229 T HN 0.391 nan 8.240 nan 0.000 0.535 230 K N 4.211 124.839 120.400 0.380 0.000 2.228 230 K HA 0.172 4.493 4.320 0.003 0.000 0.284 230 K C 1.066 177.843 176.600 0.297 0.000 1.088 230 K CA -0.332 56.200 56.287 0.409 0.000 0.941 230 K CB -0.074 32.576 32.500 0.249 0.000 1.158 230 K HN 0.370 nan 8.250 nan 0.000 0.438 231 V N 3.106 123.213 119.914 0.321 0.000 2.469 231 V HA -0.293 3.829 4.120 0.003 0.000 0.251 231 V C 2.251 178.463 176.094 0.196 0.000 1.064 231 V CA 2.413 64.897 62.300 0.307 0.000 1.066 231 V CB -0.838 31.146 31.823 0.268 0.000 0.667 231 V HN 0.965 nan 8.190 nan 0.000 0.461 232 T N -1.051 113.545 114.554 0.070 0.000 2.849 232 T HA -0.150 4.202 4.350 0.003 0.000 0.270 232 T C 1.795 176.454 174.700 -0.069 0.000 1.066 232 T CA 1.339 63.436 62.100 -0.005 0.000 1.130 232 T CB -0.455 68.363 68.868 -0.083 0.000 0.864 232 T HN 0.508 nan 8.240 nan 0.000 0.481 233 A N 0.254 122.952 122.820 -0.203 0.000 2.168 233 A HA 0.357 4.678 4.320 0.003 0.000 0.215 233 A C 1.170 178.352 177.584 -0.669 0.000 1.152 233 A CA 0.327 52.059 52.037 -0.507 0.000 0.716 233 A CB -0.640 17.883 19.000 -0.794 0.000 0.794 233 A HN 0.580 nan 8.150 nan 0.000 0.465 234 F N -1.419 118.589 119.950 0.097 0.000 2.791 234 F HA 0.338 4.866 4.527 0.002 0.000 0.316 234 F C 1.174 177.136 175.800 0.270 0.000 1.134 234 F CA -0.592 57.521 58.000 0.188 0.000 1.222 234 F CB -0.213 38.858 39.000 0.119 0.000 1.034 234 F HN 0.010 nan 8.300 nan 0.000 0.516 235 L N 0.122 121.515 121.223 0.283 0.000 1.989 235 L HA -0.249 4.093 4.340 0.003 0.000 0.211 235 L C 2.401 179.415 176.870 0.239 0.000 1.071 235 L CA 1.749 56.730 54.840 0.235 0.000 0.749 235 L CB -0.456 41.688 42.059 0.141 0.000 0.890 235 L HN 0.125 nan 8.230 nan 0.000 0.431 236 K N -1.123 119.409 120.400 0.219 0.000 2.063 236 K HA -0.261 4.060 4.320 0.003 0.000 0.208 236 K C 1.913 178.654 176.600 0.234 0.000 1.048 236 K CA 1.989 58.386 56.287 0.184 0.000 0.928 236 K CB -0.405 32.188 32.500 0.155 0.000 0.713 236 K HN 0.296 nan 8.250 nan 0.000 0.442 237 W N 1.911 123.314 121.300 0.172 0.000 2.318 237 W HA -0.210 4.452 4.660 0.003 0.000 0.313 237 W C 1.622 178.217 176.519 0.126 0.000 1.221 237 W CA 1.578 59.035 57.345 0.187 0.000 1.266 237 W CB -0.173 29.503 29.460 0.359 0.000 1.150 237 W HN -0.047 nan 8.180 nan 0.000 0.496 238 I N 0.206 121.035 120.570 0.432 0.000 2.179 238 I HA -0.318 3.854 4.170 0.003 0.000 0.242 238 I C 2.152 178.244 176.117 -0.042 0.000 1.088 238 I CA 1.732 63.155 61.300 0.204 0.000 1.357 238 I CB -0.762 37.418 38.000 0.299 0.000 1.051 238 I HN -0.091 nan 8.210 nan 0.000 0.409 239 D N 0.873 121.279 120.400 0.010 0.000 2.104 239 D HA -0.166 4.476 4.640 0.003 0.000 0.194 239 D C 2.349 178.569 176.300 -0.133 0.000 0.994 239 D CA 1.283 55.251 54.000 -0.054 0.000 0.830 239 D CB -0.246 40.555 40.800 0.001 0.000 0.959 239 D HN 0.253 nan 8.370 nan 0.000 0.452 240 R N 0.352 120.768 120.500 -0.141 0.000 2.105 240 R HA -0.044 4.298 4.340 0.003 0.000 0.239 240 R C 2.455 178.572 176.300 -0.305 0.000 1.135 240 R CA 1.062 57.044 56.100 -0.196 0.000 0.967 240 R CB -0.227 29.963 30.300 -0.183 0.000 0.861 240 R HN 0.024 nan 8.270 nan 0.000 0.442 241 S N 0.597 116.018 115.700 -0.466 0.000 2.399 241 S HA -0.113 4.358 4.470 0.003 0.000 0.231 241 S C 1.843 176.202 174.600 -0.402 0.000 1.022 241 S CA 1.282 59.178 58.200 -0.506 0.000 0.983 241 S CB -0.009 62.781 63.200 -0.684 0.000 0.803 241 S HN 0.270 nan 8.310 nan 0.000 0.480 242 M N 0.266 119.570 119.600 -0.494 0.000 2.287 242 M HA 0.061 4.543 4.480 0.003 0.000 0.266 242 M C 0.807 176.931 176.300 -0.294 0.000 1.079 242 M CA 0.953 55.785 55.300 -0.781 0.000 1.146 242 M CB -0.048 32.088 32.600 -0.774 0.000 1.374 242 M HN 0.041 nan 8.290 nan 0.000 0.435 243 K N 0.000 120.290 120.400 -0.183 0.000 2.780 243 K HA 0.000 4.322 4.320 0.003 0.000 0.191 243 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 243 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543