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 1zlw_1_L DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFN 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.130 176.094 0.061 0.000 1.182 2 V CA 0.000 62.335 62.300 0.058 0.000 1.235 2 V CB 0.000 31.883 31.823 0.100 0.000 1.184 3 V N 5.247 125.189 119.914 0.046 0.000 2.407 3 V HA 0.540 4.657 4.120 -0.005 0.000 0.291 3 V C -0.048 176.079 176.094 0.054 0.000 1.018 3 V CA -0.603 61.729 62.300 0.053 0.000 0.842 3 V CB 1.849 33.701 31.823 0.049 0.000 0.996 3 V HN 0.791 nan 8.190 nan 0.000 0.426 4 M N 3.631 123.268 119.600 0.062 0.000 2.146 4 M HA 0.350 4.827 4.480 -0.005 0.000 0.352 4 M C 0.196 176.548 176.300 0.087 0.000 1.343 4 M CA 0.152 55.492 55.300 0.066 0.000 1.115 4 M CB 0.453 33.085 32.600 0.053 0.000 1.657 4 M HN 0.554 nan 8.290 nan 0.000 0.471 5 T N 3.801 118.410 114.554 0.093 0.000 2.758 5 T HA 0.440 4.786 4.350 -0.005 0.000 0.285 5 T C 0.027 174.807 174.700 0.134 0.000 0.981 5 T CA -0.579 61.584 62.100 0.104 0.000 0.965 5 T CB 1.573 70.494 68.868 0.088 0.000 0.927 5 T HN 0.549 nan 8.240 nan 0.000 0.448 6 Q N 1.879 121.772 119.800 0.155 0.000 2.204 6 Q HA 0.706 5.043 4.340 -0.005 0.000 0.254 6 Q C -0.787 175.316 176.000 0.171 0.000 0.981 6 Q CA -0.641 55.283 55.803 0.201 0.000 0.897 6 Q CB 1.148 30.030 28.738 0.240 0.000 1.273 6 Q HN 0.854 nan 8.270 nan 0.000 0.464 7 S N 1.176 116.985 115.700 0.183 0.000 2.579 7 S HA 0.515 4.982 4.470 -0.005 0.000 0.290 7 S C -3.002 171.673 174.600 0.123 0.000 1.123 7 S CA -1.176 57.104 58.200 0.134 0.000 0.894 7 S CB 1.498 64.761 63.200 0.106 0.000 1.095 7 S HN 0.437 nan 8.310 nan 0.000 0.450 8 P HA 0.528 nan 4.420 nan 0.000 0.281 8 P C 0.543 177.906 177.300 0.105 0.000 1.281 8 P CA -0.676 62.478 63.100 0.090 0.000 0.811 8 P CB 0.756 32.498 31.700 0.071 0.000 1.154 9 S N -1.555 114.200 115.700 0.092 0.000 2.406 9 S HA 0.006 4.473 4.470 -0.005 0.000 0.228 9 S C 0.638 175.295 174.600 0.096 0.000 1.020 9 S CA 1.222 59.479 58.200 0.096 0.000 0.965 9 S CB -0.414 62.831 63.200 0.076 0.000 0.798 9 S HN 0.554 nan 8.310 nan 0.000 0.488 10 T N 1.397 116.004 114.554 0.088 0.000 2.879 10 T HA 0.551 4.898 4.350 -0.005 0.000 0.290 10 T C -1.234 173.531 174.700 0.108 0.000 0.993 10 T CA -0.410 61.750 62.100 0.101 0.000 0.975 10 T CB 1.910 70.828 68.868 0.082 0.000 0.981 10 T HN 0.074 nan 8.240 nan 0.000 0.439 11 L N 2.868 124.168 121.223 0.128 0.000 2.298 11 L HA 0.582 4.919 4.340 -0.005 0.000 0.284 11 L C -0.327 176.642 176.870 0.165 0.000 1.013 11 L CA -0.291 54.618 54.840 0.115 0.000 0.824 11 L CB 1.205 43.307 42.059 0.072 0.000 1.221 11 L HN 0.553 nan 8.230 nan 0.000 0.418 12 S N 4.192 119.994 115.700 0.170 0.000 2.410 12 S HA 0.788 5.255 4.470 -0.005 0.000 0.304 12 S C -0.062 174.644 174.600 0.176 0.000 1.095 12 S CA -0.466 57.868 58.200 0.223 0.000 1.089 12 S CB 1.266 64.629 63.200 0.271 0.000 0.968 12 S HN 0.731 nan 8.310 nan 0.000 0.480 13 A N 2.955 125.908 122.820 0.222 0.000 2.437 13 A HA 0.890 5.207 4.320 -0.005 0.000 0.292 13 A C -0.184 177.517 177.584 0.195 0.000 1.173 13 A CA -0.750 51.389 52.037 0.169 0.000 0.785 13 A CB 1.193 20.255 19.000 0.104 0.000 1.351 13 A HN 0.580 nan 8.150 nan 0.000 0.431 14 S N -0.556 115.213 115.700 0.115 0.000 2.608 14 S HA 0.482 4.949 4.470 -0.005 0.000 0.291 14 S C 0.042 174.712 174.600 0.116 0.000 1.146 14 S CA -0.532 57.717 58.200 0.081 0.000 1.043 14 S CB 1.443 64.651 63.200 0.014 0.000 1.037 14 S HN 0.660 nan 8.310 nan 0.000 0.520 15 V N 2.427 122.379 119.914 0.064 0.000 2.752 15 V HA 0.232 4.349 4.120 -0.005 0.000 0.306 15 V C 1.566 177.606 176.094 -0.089 0.000 1.099 15 V CA 2.008 64.264 62.300 -0.073 0.000 1.240 15 V CB -0.031 31.586 31.823 -0.343 0.000 0.887 15 V HN 1.303 nan 8.190 nan 0.000 0.499 16 G N 3.628 112.354 108.800 -0.123 0.000 2.258 16 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.233 16 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.233 16 G C -0.017 174.816 174.900 -0.110 0.000 1.006 16 G CA 0.102 45.137 45.100 -0.108 0.000 0.620 16 G HN 0.697 nan 8.290 nan 0.000 0.511 17 D N 1.474 121.811 120.400 -0.105 0.000 2.368 17 D HA 0.498 5.135 4.640 -0.005 0.000 0.240 17 D C 0.678 176.887 176.300 -0.152 0.000 1.169 17 D CA 0.871 54.809 54.000 -0.104 0.000 0.906 17 D CB 0.700 41.454 40.800 -0.077 0.000 1.187 17 D HN 0.177 nan 8.370 nan 0.000 0.435 18 T N 1.242 115.715 114.554 -0.136 0.000 2.795 18 T HA 0.610 4.957 4.350 -0.005 0.000 0.282 18 T C 0.359 174.967 174.700 -0.154 0.000 0.980 18 T CA -0.677 61.324 62.100 -0.165 0.000 1.012 18 T CB 0.419 69.204 68.868 -0.138 0.000 0.936 18 T HN 0.334 nan 8.240 nan 0.000 0.457 19 I N -0.220 120.231 120.570 -0.199 0.000 3.074 19 I HA 0.892 5.059 4.170 -0.005 0.000 0.310 19 I C -0.876 175.118 176.117 -0.205 0.000 1.153 19 I CA -1.122 60.073 61.300 -0.175 0.000 0.993 19 I CB 2.818 40.710 38.000 -0.180 0.000 1.237 19 I HN 0.639 nan 8.210 nan 0.000 0.443 20 T N 1.478 115.935 114.554 -0.161 0.000 2.971 20 T HA 0.657 5.003 4.350 -0.005 0.000 0.304 20 T C -0.613 174.012 174.700 -0.125 0.000 1.038 20 T CA -0.585 61.415 62.100 -0.167 0.000 1.007 20 T CB 1.528 70.328 68.868 -0.112 0.000 1.055 20 T HN 0.563 nan 8.240 nan 0.000 0.451 21 I N 2.435 122.902 120.570 -0.171 0.000 2.498 21 I HA 0.538 4.705 4.170 -0.005 0.000 0.301 21 I C 0.083 176.242 176.117 0.070 0.000 0.984 21 I CA -0.866 60.402 61.300 -0.053 0.000 1.204 21 I CB 2.027 39.967 38.000 -0.099 0.000 1.362 21 I HN 0.708 nan 8.210 nan 0.000 0.471 22 T N 3.027 117.706 114.554 0.208 0.000 2.887 22 T HA 0.407 4.754 4.350 -0.005 0.000 0.288 22 T C -1.017 173.917 174.700 0.390 0.000 1.021 22 T CA -0.519 61.753 62.100 0.287 0.000 1.000 22 T CB 1.992 70.957 68.868 0.161 0.000 1.034 22 T HN 0.677 nan 8.240 nan 0.000 0.467 23 c N 2.773 121.628 118.600 0.424 0.000 2.535 23 c HA 0.738 5.305 4.570 -0.005 0.000 0.319 23 c C -1.012 173.251 174.090 0.287 0.000 1.171 23 c CA -0.600 55.917 56.329 0.313 0.000 1.394 23 c CB 0.371 42.983 42.510 0.169 0.000 1.990 23 c HN 0.950 nan 8.230 nan 0.000 0.466 24 R N 3.735 124.351 120.500 0.194 0.000 2.532 24 R HA 0.688 5.025 4.340 -0.005 0.000 0.297 24 R C -0.628 175.745 176.300 0.123 0.000 0.984 24 R CA -0.306 55.886 56.100 0.153 0.000 0.884 24 R CB 1.948 32.303 30.300 0.092 0.000 1.182 24 R HN 0.827 nan 8.270 nan 0.000 0.442 25 A N 1.117 124.014 122.820 0.129 0.000 2.310 25 A HA 0.239 4.556 4.320 -0.005 0.000 0.299 25 A C 0.993 178.602 177.584 0.041 0.000 1.147 25 A CA -0.525 51.557 52.037 0.075 0.000 0.818 25 A CB 0.833 19.878 19.000 0.074 0.000 1.096 25 A HN 0.855 nan 8.150 nan 0.000 0.495 26 S N 0.913 116.631 115.700 0.029 0.000 2.660 26 S HA 0.126 4.593 4.470 -0.005 0.000 0.228 26 S C 0.407 175.015 174.600 0.013 0.000 0.966 26 S CA 0.652 58.866 58.200 0.023 0.000 0.940 26 S CB -0.661 62.555 63.200 0.026 0.000 0.773 26 S HN 1.109 nan 8.310 nan 0.000 0.535 27 Q N -0.660 119.144 119.800 0.006 0.000 2.805 27 Q HA 0.249 4.586 4.340 -0.005 0.000 0.257 27 Q C -1.164 174.833 176.000 -0.006 0.000 0.977 27 Q CA -0.614 55.189 55.803 0.000 0.000 0.901 27 Q CB 0.322 29.061 28.738 0.002 0.000 1.778 27 Q HN 0.049 nan 8.270 nan 0.000 0.441 28 S N 1.650 117.352 115.700 0.003 0.000 2.642 28 S HA 0.070 4.536 4.470 -0.005 0.000 0.308 28 S C 0.758 175.365 174.600 0.012 0.000 1.255 28 S CA 0.677 58.886 58.200 0.016 0.000 1.057 28 S CB -0.380 62.830 63.200 0.016 0.000 0.785 28 S HN 0.599 nan 8.310 nan 0.000 0.500 29 I N 1.142 121.736 120.570 0.040 0.000 3.621 29 I HA 0.399 4.566 4.170 -0.005 0.000 0.325 29 I C 0.431 176.643 176.117 0.158 0.000 1.554 29 I CA -0.655 60.648 61.300 0.006 0.000 1.053 29 I CB -0.334 37.454 38.000 -0.353 0.000 1.302 29 I HN 0.737 nan 8.210 nan 0.000 0.518 30 E N 1.800 122.075 120.200 0.126 0.000 3.357 30 E HA -0.356 3.991 4.350 -0.005 0.000 0.416 30 E C 0.651 177.236 176.600 -0.025 0.000 1.565 30 E CA 2.356 58.770 56.400 0.024 0.000 1.422 30 E CB -1.418 28.277 29.700 -0.008 0.000 1.536 30 E HN 0.649 nan 8.360 nan 0.000 0.459 31 T N -3.010 111.306 114.554 -0.397 0.000 3.228 31 T HA 0.324 4.671 4.350 -0.005 0.000 0.278 31 T C -0.238 174.120 174.700 -0.571 0.000 1.014 31 T CA -0.375 61.515 62.100 -0.350 0.000 0.904 31 T CB -0.601 68.066 68.868 -0.336 0.000 1.110 31 T HN 0.354 nan 8.240 nan 0.000 0.541 32 W N 2.145 123.311 121.300 -0.222 0.000 1.438 32 W HA 0.630 5.287 4.660 -0.005 0.000 0.455 32 W C -0.239 175.976 176.519 -0.508 0.000 0.656 32 W CA -1.158 55.907 57.345 -0.465 0.000 2.049 32 W CB -0.233 28.993 29.460 -0.390 0.000 1.683 32 W HN 0.229 nan 8.180 nan 0.000 0.228 33 L N 1.822 122.901 121.223 -0.240 0.000 2.464 33 L HA 0.842 5.179 4.340 -0.005 0.000 0.266 33 L C -0.431 176.452 176.870 0.021 0.000 0.965 33 L CA -0.591 54.089 54.840 -0.266 0.000 0.833 33 L CB 1.288 42.816 42.059 -0.886 0.000 1.296 33 L HN 0.057 nan 8.230 nan 0.000 0.405 34 A N 3.334 126.224 122.820 0.116 0.000 2.350 34 A HA 0.882 5.199 4.320 -0.005 0.000 0.318 34 A C -2.019 175.465 177.584 -0.167 0.000 1.132 34 A CA -0.487 51.577 52.037 0.045 0.000 0.811 34 A CB 0.910 19.913 19.000 0.005 0.000 1.313 34 A HN 0.727 nan 8.150 nan 0.000 0.454 35 W N -0.639 120.624 121.300 -0.063 0.000 2.819 35 W HA 0.666 5.323 4.660 -0.006 0.000 0.337 35 W C -1.274 175.148 176.519 -0.161 0.000 1.077 35 W CA -0.038 57.342 57.345 0.059 0.000 1.226 35 W CB 1.587 31.122 29.460 0.126 0.000 1.419 35 W HN 0.626 nan 8.180 nan 0.000 0.502 36 Y N 0.739 121.332 120.300 0.488 0.000 2.576 36 Y HA 0.416 4.963 4.550 -0.005 0.000 0.346 36 Y C -0.151 175.884 175.900 0.225 0.000 1.018 36 Y CA -1.409 56.876 58.100 0.308 0.000 1.050 36 Y CB 2.217 40.839 38.460 0.271 0.000 1.280 36 Y HN 0.273 nan 8.280 nan 0.000 0.474 37 Q N 2.223 122.147 119.800 0.208 0.000 2.312 37 Q HA 0.421 4.757 4.340 -0.005 0.000 0.263 37 Q C -1.604 174.362 176.000 -0.057 0.000 0.995 37 Q CA -0.817 54.907 55.803 -0.132 0.000 0.853 37 Q CB 2.038 30.686 28.738 -0.150 0.000 1.300 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.077 122.781 119.800 -0.159 0.000 2.285 38 Q HA 0.375 4.712 4.340 -0.005 0.000 0.269 38 Q C -1.637 174.332 176.000 -0.052 0.000 1.030 38 Q CA -0.535 55.250 55.803 -0.030 0.000 0.788 38 Q CB 1.758 30.562 28.738 0.111 0.000 1.266 38 Q HN 0.495 nan 8.270 nan 0.000 0.438 39 K N 3.481 123.877 120.400 -0.006 0.000 2.118 39 K HA 0.496 4.813 4.320 -0.005 0.000 0.254 39 K C -2.441 174.178 176.600 0.032 0.000 0.961 39 K CA -2.043 54.255 56.287 0.019 0.000 0.876 39 K CB 1.109 33.629 32.500 0.033 0.000 1.077 39 K HN 0.409 nan 8.250 nan 0.000 0.440 40 P HA -0.086 nan 4.420 nan 0.000 0.261 40 P C 0.598 177.917 177.300 0.033 0.000 1.183 40 P CA 0.908 64.034 63.100 0.043 0.000 0.761 40 P CB 0.337 32.069 31.700 0.054 0.000 0.785 41 G N 1.862 110.677 108.800 0.025 0.000 2.205 41 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.261 41 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.261 41 G C 0.266 175.173 174.900 0.012 0.000 0.980 41 G CA 0.152 45.262 45.100 0.016 0.000 0.632 41 G HN 0.522 nan 8.290 nan 0.000 0.533 42 K N 0.482 120.891 120.400 0.016 0.000 2.210 42 K HA 0.848 5.164 4.320 -0.005 0.000 0.236 42 K C 0.605 177.209 176.600 0.007 0.000 1.016 42 K CA 0.001 56.295 56.287 0.013 0.000 0.913 42 K CB 1.066 33.577 32.500 0.019 0.000 1.141 42 K HN 0.657 nan 8.250 nan 0.000 0.462 43 A N 1.570 124.393 122.820 0.005 0.000 2.286 43 A HA 0.517 4.833 4.320 -0.005 0.000 0.286 43 A C -2.222 175.372 177.584 0.016 0.000 1.097 43 A CA -1.347 50.687 52.037 -0.004 0.000 0.821 43 A CB -0.361 18.635 19.000 -0.007 0.000 1.076 43 A HN 0.350 nan 8.150 nan 0.000 0.490 44 P HA 0.195 nan 4.420 nan 0.000 0.267 44 P C -0.801 176.577 177.300 0.130 0.000 1.200 44 P CA 0.287 63.430 63.100 0.071 0.000 0.772 44 P CB 0.378 32.059 31.700 -0.031 0.000 0.855 45 K N 1.708 122.222 120.400 0.191 0.000 2.345 45 K HA 0.427 4.744 4.320 -0.005 0.000 0.255 45 K C -0.764 175.979 176.600 0.239 0.000 0.934 45 K CA -1.064 55.326 56.287 0.171 0.000 0.801 45 K CB 1.450 33.986 32.500 0.060 0.000 1.137 45 K HN 0.262 nan 8.250 nan 0.000 0.424 46 L N 4.342 125.665 121.223 0.166 0.000 2.410 46 L HA 0.132 4.468 4.340 -0.005 0.000 0.273 46 L C 0.000 176.810 176.870 -0.100 0.000 1.152 46 L CA 0.591 55.355 54.840 -0.127 0.000 0.855 46 L CB 0.207 42.200 42.059 -0.110 0.000 1.129 46 L HN 0.777 nan 8.230 nan 0.000 0.463 47 L N 4.805 125.954 121.223 -0.123 0.000 2.541 47 L HA 0.374 4.711 4.340 -0.005 0.000 0.187 47 L C 0.125 177.006 176.870 0.019 0.000 1.098 47 L CA 0.112 54.907 54.840 -0.074 0.000 0.846 47 L CB 0.238 42.264 42.059 -0.055 0.000 1.151 47 L HN 0.465 nan 8.230 nan 0.000 0.492 48 I N -0.735 119.891 120.570 0.094 0.000 2.686 48 I HA 0.300 4.467 4.170 -0.005 0.000 0.295 48 I C -1.369 174.875 176.117 0.211 0.000 1.114 48 I CA -0.835 60.551 61.300 0.144 0.000 1.038 48 I CB 2.470 40.593 38.000 0.205 0.000 1.238 48 I HN 0.007 nan 8.210 nan 0.000 0.420 49 Y N 1.844 122.176 120.300 0.053 0.000 2.677 49 Y HA 0.507 5.054 4.550 -0.005 0.000 0.334 49 Y C 0.102 176.067 175.900 0.108 0.000 1.154 49 Y CA -1.858 56.291 58.100 0.082 0.000 1.070 49 Y CB 0.871 39.344 38.460 0.021 0.000 1.294 49 Y HN 0.492 nan 8.280 nan 0.000 0.475 50 K N 1.008 121.578 120.400 0.284 0.000 3.012 50 K HA -0.267 4.050 4.320 -0.005 0.000 0.259 50 K C 0.743 177.290 176.600 -0.088 0.000 0.989 50 K CA 1.049 57.340 56.287 0.007 0.000 0.728 50 K CB -1.526 30.929 32.500 -0.075 0.000 1.260 50 K HN 1.661 nan 8.250 nan 0.000 0.480 51 A N -2.176 120.637 122.820 -0.012 0.000 3.244 51 A HA -0.316 4.001 4.320 -0.005 0.000 0.233 51 A C 1.150 178.810 177.584 0.127 0.000 0.701 51 A CA 2.420 54.492 52.037 0.058 0.000 1.381 51 A CB -1.842 17.212 19.000 0.090 0.000 1.208 51 A HN 1.139 nan 8.150 nan 0.000 0.685 52 S N -2.547 113.156 115.700 0.004 0.000 2.800 52 S HA 0.355 4.822 4.470 -0.005 0.000 0.266 52 S C 0.190 174.721 174.600 -0.115 0.000 1.029 52 S CA 0.963 59.156 58.200 -0.011 0.000 1.302 52 S CB -0.142 63.061 63.200 0.004 0.000 1.212 52 S HN 1.023 nan 8.310 nan 0.000 0.683 53 T N 3.937 118.319 114.554 -0.286 0.000 2.779 53 T HA 0.457 4.804 4.350 -0.005 0.000 0.296 53 T C -0.336 174.166 174.700 -0.330 0.000 0.938 53 T CA -0.179 61.676 62.100 -0.409 0.000 1.119 53 T CB 0.809 69.197 68.868 -0.801 0.000 0.891 53 T HN 0.348 nan 8.240 nan 0.000 0.526 54 L N 3.907 125.048 121.223 -0.137 0.000 2.367 54 L HA 0.377 4.714 4.340 -0.005 0.000 0.275 54 L C 0.377 177.263 176.870 0.028 0.000 1.129 54 L CA -0.369 54.451 54.840 -0.033 0.000 0.839 54 L CB 0.459 42.518 42.059 0.000 0.000 1.133 54 L HN 0.433 nan 8.230 nan 0.000 0.453 55 K N 2.735 123.207 120.400 0.120 0.000 2.401 55 K HA 0.166 4.483 4.320 -0.005 0.000 0.278 55 K C -0.036 176.615 176.600 0.084 0.000 1.018 55 K CA 0.224 56.625 56.287 0.189 0.000 0.981 55 K CB 0.424 33.006 32.500 0.137 0.000 0.933 55 K HN 0.807 nan 8.250 nan 0.000 0.477 56 T N 1.312 115.916 114.554 0.083 0.000 2.900 56 T HA 0.368 4.715 4.350 -0.005 0.000 0.307 56 T C 1.144 175.861 174.700 0.028 0.000 1.065 56 T CA 0.168 62.296 62.100 0.048 0.000 1.105 56 T CB 0.954 69.849 68.868 0.045 0.000 0.979 56 T HN 0.916 nan 8.240 nan 0.000 0.544 57 G N 1.051 109.863 108.800 0.020 0.000 2.284 57 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.230 57 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.230 57 G C 0.090 174.991 174.900 0.002 0.000 1.021 57 G CA -0.130 44.977 45.100 0.012 0.000 0.619 57 G HN 1.129 nan 8.290 nan 0.000 0.510 58 V N 3.686 123.592 119.914 -0.013 0.000 2.432 58 V HA 0.434 4.551 4.120 -0.005 0.000 0.271 58 V C -1.347 174.748 176.094 0.002 0.000 1.046 58 V CA -1.231 61.032 62.300 -0.061 0.000 0.945 58 V CB 1.125 32.876 31.823 -0.119 0.000 0.992 58 V HN 0.196 nan 8.190 nan 0.000 0.471 59 P HA -0.024 nan 4.420 nan 0.000 0.264 59 P C 0.820 178.268 177.300 0.247 0.000 1.179 59 P CA 0.344 63.546 63.100 0.171 0.000 0.763 59 P CB 0.441 32.303 31.700 0.271 0.000 0.806 60 S N 2.781 118.568 115.700 0.145 0.000 2.527 60 S HA -0.093 4.374 4.470 -0.005 0.000 0.222 60 S C 1.414 176.059 174.600 0.074 0.000 0.985 60 S CA -0.003 58.257 58.200 0.100 0.000 0.921 60 S CB -0.581 62.646 63.200 0.046 0.000 0.772 60 S HN 0.532 nan 8.310 nan 0.000 0.529 61 R N -0.033 120.500 120.500 0.055 0.000 2.341 61 R HA 0.101 4.437 4.340 -0.005 0.000 0.213 61 R C -0.553 175.613 176.300 -0.224 0.000 1.082 61 R CA 0.440 56.474 56.100 -0.110 0.000 1.017 61 R CB -0.684 29.493 30.300 -0.205 0.000 0.860 61 R HN 0.394 nan 8.270 nan 0.000 0.473 62 F N 1.583 121.482 119.950 -0.085 0.000 2.404 62 F HA 0.373 4.897 4.527 -0.005 0.000 0.339 62 F C 0.465 176.202 175.800 -0.105 0.000 1.105 62 F CA -0.437 57.494 58.000 -0.115 0.000 1.087 62 F CB 1.735 40.687 39.000 -0.080 0.000 1.143 62 F HN 0.091 nan 8.300 nan 0.000 0.491 63 S N 1.109 116.817 115.700 0.013 0.000 2.570 63 S HA 0.933 5.400 4.470 -0.005 0.000 0.270 63 S C -0.810 173.755 174.600 -0.058 0.000 1.149 63 S CA -0.759 57.433 58.200 -0.013 0.000 0.837 63 S CB 1.737 64.915 63.200 -0.036 0.000 1.124 63 S HN 0.979 nan 8.310 nan 0.000 0.465 64 G N 0.155 108.956 108.800 0.001 0.000 2.619 64 G HA2 0.806 4.763 3.960 -0.005 0.000 0.296 64 G HA3 0.806 4.763 3.960 -0.005 0.000 0.296 64 G C -0.832 174.135 174.900 0.111 0.000 1.334 64 G CA -0.377 44.764 45.100 0.069 0.000 0.934 64 G HN 1.747 nan 8.290 nan 0.000 0.476 65 S N -1.347 114.466 115.700 0.189 0.000 2.615 65 S HA 0.946 5.413 4.470 -0.005 0.000 0.269 65 S C -0.105 174.627 174.600 0.220 0.000 1.161 65 S CA 0.084 58.373 58.200 0.148 0.000 0.817 65 S CB 1.553 64.789 63.200 0.059 0.000 1.131 65 S HN 2.725 nan 8.310 nan 0.000 0.467 66 G N -0.001 108.855 108.800 0.093 0.000 2.497 66 G HA2 0.454 4.411 3.960 -0.005 0.000 0.686 66 G HA3 0.454 4.411 3.960 -0.005 0.000 0.686 66 G C -0.576 174.263 174.900 -0.101 0.000 1.288 66 G CA 0.027 45.070 45.100 -0.096 0.000 0.899 66 G HN 2.363 nan 8.290 nan 0.000 0.608 67 S N -0.860 114.599 115.700 -0.401 0.000 2.565 67 S HA 0.966 5.433 4.470 -0.005 0.000 0.269 67 S C 1.113 175.513 174.600 -0.334 0.000 1.153 67 S CA 0.704 58.788 58.200 -0.194 0.000 0.835 67 S CB 1.427 64.585 63.200 -0.070 0.000 1.122 67 S HN 3.060 nan 8.310 nan 0.000 0.462 68 G N 1.669 110.438 108.800 -0.053 0.000 4.766 68 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.314 68 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.314 68 G C 0.985 175.864 174.900 -0.035 0.000 1.427 68 G CA 1.719 46.794 45.100 -0.041 0.000 1.024 68 G HN 2.239 nan 8.290 nan 0.000 0.754 69 T N -2.602 111.817 114.554 -0.226 0.000 2.980 69 T HA 0.454 4.801 4.350 -0.005 0.000 0.252 69 T C 0.442 174.984 174.700 -0.263 0.000 0.962 69 T CA 1.051 63.077 62.100 -0.123 0.000 0.932 69 T CB 0.802 69.635 68.868 -0.058 0.000 1.188 69 T HN 0.413 nan 8.240 nan 0.000 0.500 70 E N 1.355 121.247 120.200 -0.514 0.000 2.200 70 E HA 0.665 5.012 4.350 -0.005 0.000 0.283 70 E C -1.355 174.765 176.600 -0.799 0.000 1.015 70 E CA -0.658 55.496 56.400 -0.409 0.000 0.819 70 E CB 0.861 30.406 29.700 -0.259 0.000 1.081 70 E HN 0.475 nan 8.360 nan 0.000 0.397 71 F N 0.128 120.139 119.950 0.102 0.000 2.626 71 F HA 0.482 5.006 4.527 -0.005 0.000 0.311 71 F C 0.148 176.144 175.800 0.327 0.000 1.088 71 F CA -0.751 57.364 58.000 0.192 0.000 0.949 71 F CB 2.322 41.432 39.000 0.183 0.000 1.322 71 F HN -0.017 nan 8.300 nan 0.000 0.461 72 T N 2.800 117.685 114.554 0.552 0.000 3.143 72 T HA 0.384 4.731 4.350 -0.005 0.000 0.312 72 T C -1.560 173.162 174.700 0.036 0.000 0.986 72 T CA -0.382 61.877 62.100 0.265 0.000 1.024 72 T CB 1.247 70.174 68.868 0.098 0.000 1.030 72 T HN 0.475 nan 8.240 nan 0.000 0.448 73 L N 3.907 124.829 121.223 -0.503 0.000 2.326 73 L HA 0.739 5.076 4.340 -0.005 0.000 0.278 73 L C -0.213 176.370 176.870 -0.479 0.000 1.092 73 L CA 0.510 54.848 54.840 -0.837 0.000 0.810 73 L CB 1.082 42.148 42.059 -1.656 0.000 1.153 73 L HN 0.597 nan 8.230 nan 0.000 0.439 74 T N 6.212 120.551 114.554 -0.358 0.000 2.824 74 T HA 0.584 4.931 4.350 -0.005 0.000 0.282 74 T C -0.323 174.155 174.700 -0.371 0.000 0.993 74 T CA -0.234 61.684 62.100 -0.303 0.000 0.967 74 T CB 0.995 69.742 68.868 -0.200 0.000 0.960 74 T HN 0.422 nan 8.240 nan 0.000 0.441 75 I N 2.574 122.880 120.570 -0.440 0.000 2.355 75 I HA 0.319 4.486 4.170 -0.005 0.000 0.288 75 I C 0.050 175.918 176.117 -0.415 0.000 0.999 75 I CA -0.748 60.205 61.300 -0.580 0.000 1.163 75 I CB 1.533 39.069 38.000 -0.773 0.000 1.316 75 I HN 0.534 nan 8.210 nan 0.000 0.454 76 S N 4.948 120.432 115.700 -0.359 0.000 2.695 76 S HA 0.570 5.037 4.470 -0.005 0.000 0.275 76 S C 0.582 175.051 174.600 -0.219 0.000 1.203 76 S CA -0.625 57.434 58.200 -0.236 0.000 1.061 76 S CB 0.747 63.844 63.200 -0.173 0.000 1.152 76 S HN 1.091 nan 8.310 nan 0.000 0.495 77 G N 2.658 111.325 108.800 -0.221 0.000 3.043 77 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.239 77 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.239 77 G C -0.372 174.387 174.900 -0.236 0.000 1.042 77 G CA -1.056 43.931 45.100 -0.188 0.000 1.189 77 G HN 0.611 nan 8.290 nan 0.000 0.578 78 L N 0.544 121.601 121.223 -0.277 0.000 2.559 78 L HA 0.091 4.428 4.340 -0.005 0.000 0.282 78 L C 1.143 177.849 176.870 -0.273 0.000 1.232 78 L CA 0.812 55.438 54.840 -0.357 0.000 0.885 78 L CB 0.396 42.204 42.059 -0.419 0.000 1.131 78 L HN 0.577 nan 8.230 nan 0.000 0.498 79 Q N 2.277 121.931 119.800 -0.244 0.000 2.378 79 Q HA 0.256 4.593 4.340 -0.005 0.000 0.276 79 Q C 0.488 176.494 176.000 0.010 0.000 1.083 79 Q CA -0.821 54.906 55.803 -0.127 0.000 0.856 79 Q CB 1.244 29.979 28.738 -0.006 0.000 1.383 79 Q HN 0.417 nan 8.270 nan 0.000 0.458 80 F N 0.740 120.840 119.950 0.251 0.000 2.120 80 F HA -0.281 4.243 4.527 -0.005 0.000 0.300 80 F C 2.069 178.081 175.800 0.353 0.000 1.095 80 F CA 1.664 59.883 58.000 0.364 0.000 1.249 80 F CB 0.042 39.148 39.000 0.177 0.000 0.995 80 F HN 0.709 nan 8.300 nan 0.000 0.480 81 D N 0.311 120.939 120.400 0.380 0.000 2.178 81 D HA -0.165 4.472 4.640 -0.005 0.000 0.202 81 D C 1.261 177.718 176.300 0.263 0.000 0.974 81 D CA 1.274 55.443 54.000 0.281 0.000 0.841 81 D CB -0.185 40.742 40.800 0.212 0.000 0.953 81 D HN 0.276 nan 8.370 nan 0.000 0.478 82 D N -0.318 120.202 120.400 0.201 0.000 2.371 82 D HA -0.094 4.543 4.640 -0.005 0.000 0.221 82 D C 0.186 176.557 176.300 0.118 0.000 0.986 82 D CA 0.215 54.315 54.000 0.167 0.000 0.899 82 D CB -0.357 40.408 40.800 -0.058 0.000 0.902 82 D HN 0.251 nan 8.370 nan 0.000 0.530 83 F N 1.006 121.082 119.950 0.209 0.000 2.466 83 F HA 0.405 4.929 4.527 -0.006 0.000 0.363 83 F C 0.957 176.860 175.800 0.172 0.000 1.109 83 F CA -0.230 57.889 58.000 0.198 0.000 1.161 83 F CB 0.562 39.657 39.000 0.158 0.000 1.117 83 F HN -0.136 nan 8.300 nan 0.000 0.539 84 A N 1.914 124.905 122.820 0.286 0.000 2.552 84 A HA 0.693 5.010 4.320 -0.005 0.000 0.308 84 A C -0.896 176.682 177.584 -0.009 0.000 1.114 84 A CA -0.845 51.239 52.037 0.078 0.000 0.610 84 A CB 0.538 19.488 19.000 -0.084 0.000 1.402 84 A HN 0.299 nan 8.150 nan 0.000 0.563 85 T N 0.615 115.052 114.554 -0.195 0.000 2.867 85 T HA 0.644 4.991 4.350 -0.005 0.000 0.282 85 T C -1.511 172.870 174.700 -0.531 0.000 1.000 85 T CA 0.376 62.337 62.100 -0.232 0.000 1.042 85 T CB 0.370 69.092 68.868 -0.243 0.000 0.973 85 T HN 0.341 nan 8.240 nan 0.000 0.465 86 Y N 1.235 121.477 120.300 -0.097 0.000 2.364 86 Y HA 0.443 4.990 4.550 -0.004 0.000 0.340 86 Y C 0.294 176.260 175.900 0.109 0.000 0.975 86 Y CA -0.802 57.336 58.100 0.064 0.000 1.089 86 Y CB 1.420 39.958 38.460 0.129 0.000 1.192 86 Y HN 0.712 nan 8.280 nan 0.000 0.454 87 H N 1.383 120.774 119.070 0.534 0.000 2.609 87 H HA 0.515 5.067 4.556 -0.005 0.000 0.344 87 H C -0.668 174.977 175.328 0.529 0.000 1.040 87 H CA -1.041 55.283 56.048 0.461 0.000 1.216 87 H CB 1.018 30.974 29.762 0.324 0.000 1.529 87 H HN 0.870 nan 8.280 nan 0.000 0.519 88 c N 2.297 121.122 118.600 0.375 0.000 2.362 88 c HA 0.680 5.247 4.570 -0.005 0.000 0.363 88 c C -0.212 173.923 174.090 0.073 0.000 1.220 88 c CA -0.619 55.624 56.329 -0.143 0.000 2.379 88 c CB 0.969 42.932 42.510 -0.912 0.000 2.351 88 c HN 0.872 nan 8.230 nan 0.000 0.582 89 Q N 0.362 120.103 119.800 -0.098 0.000 2.295 89 Q HA 0.305 4.642 4.340 -0.005 0.000 0.268 89 Q C -1.554 174.384 176.000 -0.103 0.000 1.010 89 Q CA -0.232 55.444 55.803 -0.211 0.000 0.856 89 Q CB 1.527 30.148 28.738 -0.194 0.000 1.349 89 Q HN 1.054 nan 8.270 nan 0.000 0.412 90 H N 4.248 123.172 119.070 -0.243 0.000 2.517 90 H HA 0.385 4.938 4.556 -0.005 0.000 0.317 90 H C -1.628 173.641 175.328 -0.098 0.000 1.080 90 H CA -0.451 55.492 56.048 -0.175 0.000 1.301 90 H CB 0.622 30.286 29.762 -0.164 0.000 1.425 90 H HN 0.652 nan 8.280 nan 0.000 0.471 91 Y N 2.887 123.026 120.300 -0.269 0.000 2.361 91 Y HA 0.730 5.277 4.550 -0.005 0.000 0.337 91 Y C -1.314 174.324 175.900 -0.437 0.000 0.965 91 Y CA -0.955 56.917 58.100 -0.379 0.000 1.091 91 Y CB 0.975 39.335 38.460 -0.166 0.000 1.182 91 Y HN 0.671 nan 8.280 nan 0.000 0.450 92 A N 2.528 125.067 122.820 -0.468 0.000 2.347 92 A HA 0.722 5.039 4.320 -0.005 0.000 0.301 92 A C 1.377 178.726 177.584 -0.392 0.000 1.163 92 A CA -0.519 51.227 52.037 -0.486 0.000 0.860 92 A CB 0.437 19.173 19.000 -0.440 0.000 1.367 92 A HN 1.263 nan 8.150 nan 0.000 0.461 93 G N -0.897 107.597 108.800 -0.509 0.000 2.703 93 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.222 93 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.222 93 G C 0.616 174.940 174.900 -0.960 0.000 1.183 93 G CA 2.251 46.853 45.100 -0.830 0.000 0.775 93 G HN 0.760 nan 8.290 nan 0.000 0.615 94 Y N 0.100 120.337 120.300 -0.105 0.000 2.738 94 Y HA 0.457 5.004 4.550 -0.005 0.000 0.249 94 Y C 0.470 176.320 175.900 -0.082 0.000 1.153 94 Y CA -0.120 57.933 58.100 -0.078 0.000 1.165 94 Y CB 0.618 39.040 38.460 -0.064 0.000 1.235 94 Y HN 0.373 nan 8.280 nan 0.000 0.559 95 S N -0.033 115.642 115.700 -0.041 0.000 2.567 95 S HA 0.927 5.394 4.470 -0.005 0.000 0.270 95 S C -0.999 173.498 174.600 -0.172 0.000 1.152 95 S CA -0.611 57.549 58.200 -0.067 0.000 0.835 95 S CB 1.920 65.090 63.200 -0.050 0.000 1.115 95 S HN 0.270 nan 8.310 nan 0.000 0.459 96 A N 0.527 123.247 122.820 -0.168 0.000 2.566 96 A HA 0.977 5.294 4.320 -0.005 0.000 0.292 96 A C -0.456 176.978 177.584 -0.250 0.000 1.112 96 A CA -0.403 51.464 52.037 -0.283 0.000 0.707 96 A CB 1.588 20.401 19.000 -0.311 0.000 1.302 96 A HN 1.915 nan 8.150 nan 0.000 0.409 97 T N -0.274 114.086 114.554 -0.323 0.000 2.993 97 T HA 0.682 5.029 4.350 -0.005 0.000 0.312 97 T C -1.497 173.037 174.700 -0.276 0.000 1.115 97 T CA -0.328 61.671 62.100 -0.168 0.000 1.027 97 T CB 0.389 69.255 68.868 -0.004 0.000 1.116 97 T HN 0.477 nan 8.240 nan 0.000 0.464 98 F N 1.832 121.789 119.950 0.012 0.000 2.440 98 F HA 0.707 5.231 4.527 -0.004 0.000 0.328 98 F C 1.460 177.286 175.800 0.042 0.000 1.070 98 F CA -0.255 57.753 58.000 0.013 0.000 1.011 98 F CB 1.389 40.364 39.000 -0.043 0.000 1.226 98 F HN 0.863 nan 8.300 nan 0.000 0.491 99 G N 0.301 109.254 108.800 0.256 0.000 2.651 99 G HA2 0.222 4.179 3.960 -0.005 0.000 0.260 99 G HA3 0.222 4.179 3.960 -0.005 0.000 0.260 99 G C 0.088 175.140 174.900 0.253 0.000 1.216 99 G CA -0.385 44.844 45.100 0.214 0.000 0.913 99 G HN 0.643 nan 8.290 nan 0.000 0.535 100 Q N -0.476 119.450 119.800 0.210 0.000 2.482 100 Q HA 0.336 4.673 4.340 -0.005 0.000 0.209 100 Q C 1.172 177.313 176.000 0.235 0.000 0.961 100 Q CA 0.891 56.806 55.803 0.186 0.000 0.945 100 Q CB 0.119 28.940 28.738 0.138 0.000 1.012 100 Q HN 1.223 nan 8.270 nan 0.000 0.515 101 G N -0.493 108.496 108.800 0.315 0.000 2.719 101 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.686 101 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.686 101 G C -0.619 174.389 174.900 0.180 0.000 1.201 101 G CA -0.551 44.714 45.100 0.275 0.000 0.768 101 G HN 0.018 nan 8.290 nan 0.000 0.629 102 T N 1.928 116.577 114.554 0.157 0.000 2.812 102 T HA 0.591 4.938 4.350 -0.005 0.000 0.282 102 T C 0.423 175.215 174.700 0.152 0.000 0.990 102 T CA -0.613 61.589 62.100 0.170 0.000 0.960 102 T CB 1.587 70.585 68.868 0.216 0.000 0.948 102 T HN 0.693 nan 8.240 nan 0.000 0.438 103 R N 2.728 123.310 120.500 0.137 0.000 2.207 103 R HA 0.521 4.858 4.340 -0.005 0.000 0.334 103 R C -0.979 175.444 176.300 0.205 0.000 1.013 103 R CA -0.394 55.796 56.100 0.151 0.000 0.858 103 R CB 0.456 30.827 30.300 0.119 0.000 1.094 103 R HN 0.411 nan 8.270 nan 0.000 0.457 104 V N 5.976 126.050 119.914 0.267 0.000 2.348 104 V HA 0.175 4.292 4.120 -0.005 0.000 0.270 104 V C 0.102 176.467 176.094 0.452 0.000 1.037 104 V CA -0.355 62.120 62.300 0.292 0.000 0.872 104 V CB 0.920 32.875 31.823 0.219 0.000 1.002 104 V HN 0.819 nan 8.190 nan 0.000 0.464 105 E N 5.229 125.695 120.200 0.444 0.000 2.281 105 E HA 0.653 5.000 4.350 -0.005 0.000 0.262 105 E C -0.879 175.918 176.600 0.329 0.000 0.933 105 E CA -1.127 55.530 56.400 0.429 0.000 0.809 105 E CB 2.165 32.118 29.700 0.421 0.000 1.242 105 E HN 0.462 nan 8.360 nan 0.000 0.418 106 I N 1.796 122.313 120.570 -0.088 0.000 2.533 106 I HA 0.076 4.243 4.170 -0.005 0.000 0.284 106 I C 0.640 176.695 176.117 -0.105 0.000 1.109 106 I CA -0.103 61.047 61.300 -0.248 0.000 1.412 106 I CB 0.413 38.117 38.000 -0.494 0.000 1.396 106 I HN 0.444 nan 8.210 nan 0.000 0.543 107 K N 6.878 127.257 120.400 -0.034 0.000 2.270 107 K HA 0.460 4.777 4.320 -0.005 0.000 0.276 107 K C -0.459 175.993 176.600 -0.248 0.000 1.023 107 K CA -0.388 55.863 56.287 -0.059 0.000 0.955 107 K CB 0.671 33.205 32.500 0.056 0.000 0.975 107 K HN 0.679 nan 8.250 nan 0.000 0.471 108 R N 0.006 120.239 120.500 -0.445 0.000 2.741 108 R HA 0.224 4.561 4.340 -0.005 0.000 0.274 108 R C -1.044 175.140 176.300 -0.193 0.000 1.029 108 R CA -0.891 55.004 56.100 -0.341 0.000 0.880 108 R CB -0.201 29.840 30.300 -0.430 0.000 1.264 108 R HN 0.607 nan 8.270 nan 0.000 0.465 109 T N -1.172 113.348 114.554 -0.055 0.000 2.855 109 T HA 0.248 4.595 4.350 -0.005 0.000 0.314 109 T C 0.602 175.426 174.700 0.206 0.000 1.077 109 T CA -0.685 61.458 62.100 0.072 0.000 1.095 109 T CB 0.562 69.461 68.868 0.051 0.000 0.987 109 T HN 0.383 nan 8.240 nan 0.000 0.546 110 V N 1.811 121.877 119.914 0.253 0.000 2.788 110 V HA 0.432 4.549 4.120 -0.005 0.000 0.307 110 V C 0.772 177.031 176.094 0.276 0.000 1.069 110 V CA 0.528 63.020 62.300 0.320 0.000 1.173 110 V CB 0.248 32.188 31.823 0.195 0.000 0.925 110 V HN 1.284 nan 8.190 nan 0.000 0.492 111 A N 4.569 127.605 122.820 0.360 0.000 2.402 111 A HA 0.810 5.127 4.320 -0.005 0.000 0.291 111 A C -0.117 177.637 177.584 0.283 0.000 1.051 111 A CA -0.139 52.055 52.037 0.261 0.000 0.716 111 A CB 1.259 20.385 19.000 0.211 0.000 1.223 111 A HN 1.344 nan 8.150 nan 0.000 0.425 112 A N 4.370 127.313 122.820 0.205 0.000 2.407 112 A HA 0.675 4.992 4.320 -0.005 0.000 0.248 112 A C -2.097 175.523 177.584 0.060 0.000 1.082 112 A CA -1.115 51.010 52.037 0.146 0.000 0.785 112 A CB -0.360 18.708 19.000 0.112 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.160 nan 4.420 nan 0.000 0.272 113 P C -0.315 176.986 177.300 0.002 0.000 1.230 113 P CA -0.034 63.089 63.100 0.038 0.000 0.788 113 P CB 0.890 32.483 31.700 -0.177 0.000 0.949 114 S N 0.371 116.092 115.700 0.034 0.000 2.475 114 S HA 0.523 4.990 4.470 -0.005 0.000 0.298 114 S C -0.392 174.080 174.600 -0.214 0.000 1.119 114 S CA -0.721 57.418 58.200 -0.103 0.000 1.085 114 S CB 0.846 64.024 63.200 -0.037 0.000 1.028 114 S HN 0.206 nan 8.310 nan 0.000 0.489 115 V N 3.632 123.272 119.914 -0.456 0.000 2.417 115 V HA 0.613 4.730 4.120 -0.005 0.000 0.291 115 V C -1.124 174.585 176.094 -0.642 0.000 1.024 115 V CA -0.605 61.477 62.300 -0.363 0.000 0.861 115 V CB 0.509 32.192 31.823 -0.232 0.000 0.985 115 V HN 0.887 nan 8.190 nan 0.000 0.436 116 F N 4.318 124.255 119.950 -0.022 0.000 2.556 116 F HA 0.657 5.181 4.527 -0.005 0.000 0.314 116 F C -0.165 175.561 175.800 -0.124 0.000 1.106 116 F CA -0.567 57.362 58.000 -0.119 0.000 0.911 116 F CB 1.942 40.848 39.000 -0.157 0.000 1.190 116 F HN 0.338 nan 8.300 nan 0.000 0.448 117 I N 2.419 122.971 120.570 -0.029 0.000 2.648 117 I HA 0.605 4.772 4.170 -0.005 0.000 0.304 117 I C -1.635 174.369 176.117 -0.188 0.000 1.009 117 I CA -0.753 60.602 61.300 0.092 0.000 1.114 117 I CB 1.494 39.658 38.000 0.273 0.000 1.293 117 I HN 0.478 nan 8.210 nan 0.000 0.449 118 F N 6.347 126.420 119.950 0.205 0.000 2.579 118 F HA 0.484 5.008 4.527 -0.004 0.000 0.325 118 F C -2.366 173.341 175.800 -0.156 0.000 1.162 118 F CA -1.910 56.091 58.000 0.003 0.000 0.946 118 F CB 1.487 40.510 39.000 0.038 0.000 1.211 118 F HN 0.230 nan 8.300 nan 0.000 0.447 119 P HA 0.241 nan 4.420 nan 0.000 0.276 119 P C -2.509 174.708 177.300 -0.138 0.000 1.244 119 P CA -1.374 61.429 63.100 -0.495 0.000 0.801 119 P CB 0.028 31.178 31.700 -0.917 0.000 1.006 120 P HA -0.024 nan 4.420 nan 0.000 0.267 120 P C -0.037 177.197 177.300 -0.109 0.000 1.200 120 P CA 0.258 63.273 63.100 -0.141 0.000 0.772 120 P CB 0.229 31.757 31.700 -0.286 0.000 0.855 121 S N 1.009 116.654 115.700 -0.092 0.000 2.603 121 S HA 0.061 4.527 4.470 -0.005 0.000 0.268 121 S C 0.924 175.490 174.600 -0.058 0.000 1.317 121 S CA -0.136 58.026 58.200 -0.064 0.000 1.012 121 S CB 0.327 63.490 63.200 -0.062 0.000 0.926 121 S HN 0.306 nan 8.310 nan 0.000 0.539 122 D N 1.269 121.648 120.400 -0.035 0.000 2.204 122 D HA -0.172 4.465 4.640 -0.005 0.000 0.189 122 D C 1.898 178.177 176.300 -0.034 0.000 1.006 122 D CA 2.339 56.325 54.000 -0.024 0.000 0.855 122 D CB -0.284 40.508 40.800 -0.013 0.000 0.946 122 D HN 0.793 nan 8.370 nan 0.000 0.448 123 E N 0.079 120.257 120.200 -0.037 0.000 2.007 123 E HA -0.287 4.060 4.350 -0.005 0.000 0.203 123 E C 2.114 178.683 176.600 -0.051 0.000 1.020 123 E CA 1.213 57.589 56.400 -0.039 0.000 0.845 123 E CB -0.281 29.395 29.700 -0.040 0.000 0.779 123 E HN 0.349 nan 8.360 nan 0.000 0.466 124 Q N 0.472 120.233 119.800 -0.066 0.000 2.047 124 Q HA -0.268 4.068 4.340 -0.005 0.000 0.211 124 Q C 2.581 178.522 176.000 -0.099 0.000 1.005 124 Q CA 2.591 58.344 55.803 -0.084 0.000 0.866 124 Q CB -0.369 28.307 28.738 -0.104 0.000 0.938 124 Q HN 0.268 nan 8.270 nan 0.000 0.414 125 L N 0.498 121.644 121.223 -0.127 0.000 2.021 125 L HA -0.165 4.172 4.340 -0.005 0.000 0.215 125 L C 1.843 178.667 176.870 -0.077 0.000 1.074 125 L CA 2.213 56.962 54.840 -0.152 0.000 0.760 125 L CB -0.855 41.101 42.059 -0.172 0.000 0.889 125 L HN 0.001 nan 8.230 nan 0.000 0.433 126 K N 0.373 120.744 120.400 -0.047 0.000 3.006 126 K HA 0.119 4.436 4.320 -0.005 0.000 0.265 126 K C 0.669 177.251 176.600 -0.029 0.000 1.279 126 K CA 0.536 56.808 56.287 -0.024 0.000 1.229 126 K CB -0.270 32.223 32.500 -0.012 0.000 1.555 126 K HN 0.619 nan 8.250 nan 0.000 0.300 127 S N -0.896 114.781 115.700 -0.038 0.000 2.560 127 S HA 0.221 4.688 4.470 -0.005 0.000 0.281 127 S C 1.004 175.584 174.600 -0.033 0.000 1.075 127 S CA 0.127 58.306 58.200 -0.034 0.000 1.295 127 S CB 0.731 63.907 63.200 -0.041 0.000 1.156 127 S HN 0.503 nan 8.310 nan 0.000 0.627 128 G N 0.235 109.011 108.800 -0.039 0.000 2.198 128 G HA2 0.020 3.977 3.960 -0.005 0.000 0.156 128 G HA3 0.020 3.977 3.960 -0.005 0.000 0.156 128 G C -0.101 174.770 174.900 -0.048 0.000 1.012 128 G CA 0.038 45.119 45.100 -0.031 0.000 0.692 128 G HN 0.809 nan 8.290 nan 0.000 0.492 129 T N 0.486 114.989 114.554 -0.084 0.000 3.109 129 T HA 0.668 5.015 4.350 -0.005 0.000 0.311 129 T C -0.152 174.431 174.700 -0.195 0.000 1.011 129 T CA 0.358 62.392 62.100 -0.110 0.000 1.026 129 T CB 1.694 70.509 68.868 -0.088 0.000 1.047 129 T HN 1.380 nan 8.240 nan 0.000 0.448 130 A N 2.684 125.353 122.820 -0.251 0.000 2.269 130 A HA 0.693 5.010 4.320 -0.005 0.000 0.302 130 A C 0.184 177.605 177.584 -0.272 0.000 1.266 130 A CA -0.453 51.331 52.037 -0.423 0.000 0.894 130 A CB 0.285 18.912 19.000 -0.621 0.000 1.147 130 A HN 0.644 nan 8.150 nan 0.000 0.537 131 S N 1.618 117.175 115.700 -0.238 0.000 2.530 131 S HA 0.520 4.987 4.470 -0.005 0.000 0.322 131 S C -0.463 174.064 174.600 -0.121 0.000 1.085 131 S CA -0.437 57.662 58.200 -0.168 0.000 1.096 131 S CB 1.247 64.376 63.200 -0.117 0.000 0.988 131 S HN 0.544 nan 8.310 nan 0.000 0.466 132 V N 4.331 124.168 119.914 -0.129 0.000 2.448 132 V HA 0.539 4.656 4.120 -0.005 0.000 0.295 132 V C -0.306 175.878 176.094 0.149 0.000 1.025 132 V CA -0.635 61.686 62.300 0.036 0.000 0.859 132 V CB 1.802 33.653 31.823 0.046 0.000 0.988 132 V HN 0.634 nan 8.190 nan 0.000 0.431 133 V N 3.478 123.627 119.914 0.392 0.000 2.581 133 V HA 0.444 4.561 4.120 -0.005 0.000 0.303 133 V C -0.266 176.232 176.094 0.674 0.000 1.041 133 V CA -0.520 62.072 62.300 0.487 0.000 0.907 133 V CB 1.922 33.924 31.823 0.299 0.000 0.994 133 V HN 0.970 nan 8.190 nan 0.000 0.442 134 c N 5.974 124.928 118.600 0.589 0.000 2.345 134 c HA 0.724 5.291 4.570 -0.005 0.000 0.323 134 c C -0.390 173.882 174.090 0.303 0.000 1.276 134 c CA -0.580 55.945 56.329 0.327 0.000 1.543 134 c CB 0.517 43.002 42.510 -0.040 0.000 2.211 134 c HN 0.792 nan 8.230 nan 0.000 0.493 135 L N 6.269 127.701 121.223 0.349 0.000 2.309 135 L HA 0.752 5.089 4.340 -0.005 0.000 0.282 135 L C -1.098 175.937 176.870 0.275 0.000 1.036 135 L CA -0.091 54.960 54.840 0.352 0.000 0.806 135 L CB 1.288 43.635 42.059 0.480 0.000 1.220 135 L HN 0.527 nan 8.230 nan 0.000 0.429 136 L N 5.037 126.416 121.223 0.260 0.000 2.324 136 L HA 0.475 4.812 4.340 -0.005 0.000 0.274 136 L C -0.434 176.670 176.870 0.390 0.000 1.012 136 L CA -0.143 54.848 54.840 0.253 0.000 0.859 136 L CB 0.893 43.039 42.059 0.145 0.000 1.224 136 L HN 0.600 nan 8.230 nan 0.000 0.429 137 N N 2.500 121.403 118.700 0.338 0.000 2.434 137 N HA 0.249 4.986 4.740 -0.005 0.000 0.272 137 N C -0.546 175.106 175.510 0.237 0.000 1.040 137 N CA -0.224 52.997 53.050 0.285 0.000 0.956 137 N CB 0.388 39.081 38.487 0.342 0.000 1.108 137 N HN 0.431 nan 8.380 nan 0.000 0.481 138 N N 1.648 120.409 118.700 0.102 0.000 2.620 138 N HA -0.236 4.501 4.740 -0.005 0.000 0.293 138 N C -1.410 174.151 175.510 0.085 0.000 1.178 138 N CA 0.968 54.020 53.050 0.004 0.000 0.750 138 N CB -1.378 37.121 38.487 0.021 0.000 0.949 138 N HN 0.446 nan 8.380 nan 0.000 0.555 139 F N -1.064 118.909 119.950 0.039 0.000 2.579 139 F HA 0.841 5.364 4.527 -0.006 0.000 0.324 139 F C -0.446 175.481 175.800 0.212 0.000 1.058 139 F CA -1.562 56.435 58.000 -0.005 0.000 0.944 139 F CB 1.524 40.320 39.000 -0.339 0.000 1.245 139 F HN 0.141 nan 8.300 nan 0.000 0.477 140 Y N 2.159 122.663 120.300 0.340 0.000 2.442 140 Y HA 0.591 5.138 4.550 -0.005 0.000 0.330 140 Y C -3.045 173.160 175.900 0.509 0.000 1.100 140 Y CA -2.301 56.042 58.100 0.405 0.000 1.034 140 Y CB 2.591 41.174 38.460 0.204 0.000 1.285 140 Y HN 0.485 nan 8.280 nan 0.000 0.440 141 P HA 0.315 nan 4.420 nan 0.000 0.282 141 P C 0.126 177.526 177.300 0.166 0.000 1.287 141 P CA -0.236 62.535 63.100 -0.549 0.000 0.792 141 P CB 1.115 32.469 31.700 -0.577 0.000 1.163 142 R N -0.387 120.081 120.500 -0.054 0.000 2.127 142 R HA -0.104 4.233 4.340 -0.005 0.000 0.238 142 R C 0.328 176.719 176.300 0.151 0.000 1.134 142 R CA 1.169 57.199 56.100 -0.118 0.000 0.975 142 R CB -0.221 29.746 30.300 -0.556 0.000 0.865 142 R HN 0.524 nan 8.270 nan 0.000 0.447 143 E N 0.533 120.781 120.200 0.079 0.000 2.299 143 E HA 0.287 4.634 4.350 -0.005 0.000 0.272 143 E C -0.877 175.781 176.600 0.097 0.000 1.043 143 E CA 0.075 56.505 56.400 0.049 0.000 0.895 143 E CB 1.228 30.922 29.700 -0.010 0.000 1.011 143 E HN 0.278 nan 8.360 nan 0.000 0.432 144 A N 3.408 126.231 122.820 0.003 0.000 2.459 144 A HA 0.495 4.812 4.320 -0.005 0.000 0.296 144 A C -0.618 176.910 177.584 -0.094 0.000 1.039 144 A CA -0.873 51.094 52.037 -0.116 0.000 0.698 144 A CB 1.542 20.262 19.000 -0.467 0.000 1.261 144 A HN 0.380 nan 8.150 nan 0.000 0.405 145 K N 1.475 121.819 120.400 -0.092 0.000 2.164 145 K HA 0.689 5.006 4.320 -0.005 0.000 0.258 145 K C -1.310 175.225 176.600 -0.109 0.000 0.951 145 K CA -0.444 55.799 56.287 -0.074 0.000 0.844 145 K CB 1.963 34.431 32.500 -0.052 0.000 1.099 145 K HN 0.480 nan 8.250 nan 0.000 0.435 146 V N 3.705 123.562 119.914 -0.096 0.000 2.628 146 V HA 0.318 4.434 4.120 -0.005 0.000 0.306 146 V C -0.717 175.295 176.094 -0.136 0.000 1.045 146 V CA -0.682 61.521 62.300 -0.162 0.000 0.905 146 V CB 1.932 33.652 31.823 -0.172 0.000 0.997 146 V HN 0.704 nan 8.190 nan 0.000 0.436 147 Q N 3.173 122.852 119.800 -0.201 0.000 2.292 147 Q HA 0.340 4.676 4.340 -0.005 0.000 0.270 147 Q C -1.592 174.299 176.000 -0.182 0.000 1.024 147 Q CA -0.392 55.346 55.803 -0.109 0.000 0.768 147 Q CB 2.592 31.296 28.738 -0.056 0.000 1.250 147 Q HN 0.715 nan 8.270 nan 0.000 0.447 148 W N 2.222 123.534 121.300 0.021 0.000 2.313 148 W HA 0.392 5.050 4.660 -0.003 0.000 0.328 148 W C 0.153 176.675 176.519 0.005 0.000 1.197 148 W CA -0.285 57.079 57.345 0.031 0.000 1.235 148 W CB 0.975 30.469 29.460 0.058 0.000 1.158 148 W HN 0.238 nan 8.180 nan 0.000 0.578 149 K N 1.809 122.356 120.400 0.244 0.000 2.565 149 K HA 0.483 4.800 4.320 -0.005 0.000 0.249 149 K C -1.511 175.116 176.600 0.044 0.000 0.958 149 K CA -0.803 55.541 56.287 0.095 0.000 0.806 149 K CB 2.168 34.679 32.500 0.019 0.000 1.194 149 K HN 0.136 nan 8.250 nan 0.000 0.434 150 V N 2.764 122.640 119.914 -0.062 0.000 2.398 150 V HA 0.142 4.259 4.120 -0.005 0.000 0.286 150 V C -0.011 175.872 176.094 -0.352 0.000 1.026 150 V CA -0.629 61.502 62.300 -0.280 0.000 0.868 150 V CB 1.369 32.963 31.823 -0.382 0.000 0.982 150 V HN 0.855 nan 8.190 nan 0.000 0.443 151 D N 3.994 124.180 120.400 -0.356 0.000 2.702 151 D HA -0.273 4.364 4.640 -0.005 0.000 0.233 151 D C 1.116 177.329 176.300 -0.145 0.000 1.164 151 D CA 1.492 55.361 54.000 -0.218 0.000 0.638 151 D CB -1.017 39.693 40.800 -0.150 0.000 1.041 151 D HN 1.006 nan 8.370 nan 0.000 0.422 152 N N -2.643 115.981 118.700 -0.127 0.000 2.936 152 N HA -0.286 4.451 4.740 -0.005 0.000 0.236 152 N C 0.047 175.516 175.510 -0.068 0.000 0.930 152 N CA 0.752 53.754 53.050 -0.080 0.000 0.966 152 N CB -0.670 37.778 38.487 -0.065 0.000 1.090 152 N HN 0.432 nan 8.380 nan 0.000 0.592 153 A N 1.180 123.943 122.820 -0.096 0.000 2.409 153 A HA 0.398 4.715 4.320 -0.005 0.000 0.267 153 A C 0.270 177.829 177.584 -0.041 0.000 1.127 153 A CA -0.171 51.819 52.037 -0.078 0.000 0.795 153 A CB 0.649 19.574 19.000 -0.125 0.000 1.061 153 A HN 0.251 nan 8.150 nan 0.000 0.502 154 L N 3.553 124.768 121.223 -0.014 0.000 2.385 154 L HA 0.156 4.493 4.340 -0.005 0.000 0.281 154 L C 0.159 177.052 176.870 0.037 0.000 1.106 154 L CA 0.418 55.269 54.840 0.017 0.000 0.856 154 L CB 0.280 42.347 42.059 0.012 0.000 1.186 154 L HN 0.703 nan 8.230 nan 0.000 0.453 155 Q N 2.517 122.367 119.800 0.083 0.000 2.382 155 Q HA 0.385 4.722 4.340 -0.005 0.000 0.229 155 Q C -0.305 175.752 176.000 0.094 0.000 1.006 155 Q CA -0.091 55.768 55.803 0.093 0.000 0.916 155 Q CB 1.333 30.161 28.738 0.150 0.000 1.235 155 Q HN 0.591 nan 8.270 nan 0.000 0.512 156 S N -1.422 114.320 115.700 0.071 0.000 2.561 156 S HA 0.453 4.920 4.470 -0.005 0.000 0.292 156 S C 0.139 174.765 174.600 0.044 0.000 1.107 156 S CA 0.390 58.625 58.200 0.059 0.000 0.969 156 S CB 0.281 63.506 63.200 0.042 0.000 1.150 156 S HN 0.870 nan 8.310 nan 0.000 0.451 157 G N 3.890 112.718 108.800 0.047 0.000 2.205 157 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.261 157 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.261 157 G C 0.338 175.249 174.900 0.018 0.000 0.980 157 G CA 0.543 45.662 45.100 0.032 0.000 0.632 157 G HN 1.059 nan 8.290 nan 0.000 0.533 158 N N 0.351 119.055 118.700 0.006 0.000 2.279 158 N HA 0.324 5.061 4.740 -0.005 0.000 0.226 158 N C 0.295 175.768 175.510 -0.061 0.000 1.126 158 N CA 0.778 53.812 53.050 -0.026 0.000 0.846 158 N CB 0.394 38.860 38.487 -0.036 0.000 1.050 158 N HN 1.064 nan 8.380 nan 0.000 0.502 159 S N -1.028 114.661 115.700 -0.018 0.000 2.564 159 S HA 0.560 5.027 4.470 -0.005 0.000 0.274 159 S C -1.089 173.544 174.600 0.055 0.000 1.124 159 S CA -0.708 57.485 58.200 -0.012 0.000 0.869 159 S CB 2.724 65.950 63.200 0.043 0.000 1.105 159 S HN 0.141 nan 8.310 nan 0.000 0.472 160 Q N 0.393 120.237 119.800 0.074 0.000 2.421 160 Q HA 0.571 4.908 4.340 -0.005 0.000 0.280 160 Q C -1.313 174.762 176.000 0.124 0.000 1.085 160 Q CA -0.717 55.135 55.803 0.083 0.000 0.807 160 Q CB 2.748 31.514 28.738 0.048 0.000 1.405 160 Q HN 0.815 nan 8.270 nan 0.000 0.419 161 E N 0.069 120.336 120.200 0.112 0.000 2.410 161 E HA 0.704 5.051 4.350 -0.005 0.000 0.269 161 E C -1.461 175.199 176.600 0.101 0.000 0.937 161 E CA -0.604 55.872 56.400 0.126 0.000 0.793 161 E CB 2.545 32.319 29.700 0.123 0.000 1.314 161 E HN 0.308 nan 8.360 nan 0.000 0.447 162 S N 0.176 115.942 115.700 0.110 0.000 2.537 162 S HA 0.563 5.030 4.470 -0.005 0.000 0.271 162 S C -1.822 172.847 174.600 0.115 0.000 1.148 162 S CA -0.577 57.680 58.200 0.096 0.000 0.868 162 S CB 1.501 64.750 63.200 0.081 0.000 1.115 162 S HN 0.218 nan 8.310 nan 0.000 0.461 163 V N 2.678 122.654 119.914 0.104 0.000 2.971 163 V HA 0.623 4.740 4.120 -0.005 0.000 0.309 163 V C 0.353 176.513 176.094 0.110 0.000 1.130 163 V CA -0.824 61.549 62.300 0.122 0.000 0.964 163 V CB 2.063 33.960 31.823 0.123 0.000 1.029 163 V HN 1.020 nan 8.190 nan 0.000 0.427 164 T N -0.025 114.598 114.554 0.116 0.000 2.847 164 T HA 0.538 4.885 4.350 -0.005 0.000 0.279 164 T C -0.128 174.672 174.700 0.166 0.000 0.984 164 T CA -0.656 61.501 62.100 0.096 0.000 0.988 164 T CB 1.209 70.104 68.868 0.044 0.000 1.040 164 T HN 0.559 nan 8.240 nan 0.000 0.528 165 E N 0.824 121.092 120.200 0.113 0.000 2.345 165 E HA 0.150 4.497 4.350 -0.005 0.000 0.259 165 E C 0.305 176.890 176.600 -0.024 0.000 1.117 165 E CA -0.388 56.092 56.400 0.134 0.000 0.913 165 E CB 0.434 30.181 29.700 0.078 0.000 1.057 165 E HN 0.628 nan 8.360 nan 0.000 0.432 166 Q N 1.035 120.721 119.800 -0.189 0.000 2.368 166 Q HA -0.111 4.226 4.340 -0.005 0.000 0.331 166 Q C -0.317 175.520 176.000 -0.272 0.000 1.086 166 Q CA 0.644 56.148 55.803 -0.498 0.000 1.031 166 Q CB 0.192 28.675 28.738 -0.425 0.000 1.125 166 Q HN 0.333 nan 8.270 nan 0.000 0.389 167 D N 0.346 120.581 120.400 -0.276 0.000 2.400 167 D HA -0.053 4.584 4.640 -0.005 0.000 0.238 167 D C 0.917 177.118 176.300 -0.164 0.000 1.157 167 D CA 0.560 54.453 54.000 -0.178 0.000 0.889 167 D CB 0.849 41.553 40.800 -0.160 0.000 1.199 167 D HN 0.505 nan 8.370 nan 0.000 0.436 168 S N 2.368 117.989 115.700 -0.131 0.000 2.395 168 S HA -0.090 4.377 4.470 -0.005 0.000 0.225 168 S C 1.489 176.011 174.600 -0.130 0.000 1.027 168 S CA 0.535 58.652 58.200 -0.139 0.000 0.965 168 S CB -0.081 63.039 63.200 -0.134 0.000 0.812 168 S HN 0.433 nan 8.310 nan 0.000 0.482 169 K N 1.652 121.987 120.400 -0.109 0.000 2.005 169 K HA -0.041 4.275 4.320 -0.005 0.000 0.206 169 K C 1.462 178.004 176.600 -0.097 0.000 1.044 169 K CA 1.694 57.926 56.287 -0.091 0.000 0.942 169 K CB -0.341 32.116 32.500 -0.072 0.000 0.727 169 K HN 0.660 nan 8.250 nan 0.000 0.439 170 D N -1.404 118.930 120.400 -0.110 0.000 2.398 170 D HA 0.079 4.716 4.640 -0.005 0.000 0.210 170 D C 0.006 176.205 176.300 -0.168 0.000 1.094 170 D CA -0.142 53.789 54.000 -0.115 0.000 0.839 170 D CB 0.794 41.542 40.800 -0.087 0.000 0.963 170 D HN -0.118 nan 8.370 nan 0.000 0.506 171 S N -0.680 114.896 115.700 -0.206 0.000 3.445 171 S HA -0.198 4.269 4.470 -0.005 0.000 0.319 171 S C 0.463 174.841 174.600 -0.371 0.000 1.209 171 S CA 1.061 59.084 58.200 -0.295 0.000 0.934 171 S CB -2.140 60.877 63.200 -0.306 0.000 0.999 171 S HN 0.828 nan 8.310 nan 0.000 0.582 172 T N -1.004 113.363 114.554 -0.312 0.000 2.912 172 T HA 0.719 5.066 4.350 -0.005 0.000 0.280 172 T C -0.159 174.222 174.700 -0.532 0.000 0.989 172 T CA -0.637 61.274 62.100 -0.314 0.000 0.995 172 T CB 0.910 69.681 68.868 -0.162 0.000 1.077 172 T HN 0.182 nan 8.240 nan 0.000 0.531 173 Y N -0.247 119.848 120.300 -0.342 0.000 2.419 173 Y HA 0.624 5.170 4.550 -0.006 0.000 0.328 173 Y C 0.755 176.118 175.900 -0.895 0.000 1.162 173 Y CA -0.721 57.054 58.100 -0.541 0.000 1.174 173 Y CB 2.060 40.190 38.460 -0.551 0.000 1.228 173 Y HN 0.747 nan 8.280 nan 0.000 0.473 174 S N 2.116 117.628 115.700 -0.314 0.000 2.595 174 S HA 0.748 5.215 4.470 -0.005 0.000 0.281 174 S C -1.706 172.988 174.600 0.157 0.000 1.117 174 S CA -0.865 57.281 58.200 -0.090 0.000 0.873 174 S CB 2.136 65.346 63.200 0.016 0.000 1.108 174 S HN 0.592 nan 8.310 nan 0.000 0.477 175 L N 1.949 123.367 121.223 0.324 0.000 2.482 175 L HA 0.702 5.038 4.340 -0.005 0.000 0.263 175 L C -0.994 176.014 176.870 0.231 0.000 0.957 175 L CA -0.231 54.783 54.840 0.291 0.000 0.836 175 L CB 1.959 44.243 42.059 0.375 0.000 1.324 175 L HN 0.850 nan 8.230 nan 0.000 0.406 176 S N 1.938 117.751 115.700 0.188 0.000 2.568 176 S HA 0.766 5.233 4.470 -0.005 0.000 0.302 176 S C -0.649 174.075 174.600 0.207 0.000 1.082 176 S CA -0.678 57.638 58.200 0.194 0.000 1.009 176 S CB 1.917 65.211 63.200 0.157 0.000 1.069 176 S HN 0.564 nan 8.310 nan 0.000 0.500 177 S N 0.930 116.800 115.700 0.282 0.000 2.707 177 S HA 0.554 5.020 4.470 -0.005 0.000 0.303 177 S C -0.866 174.011 174.600 0.460 0.000 1.132 177 S CA -0.491 57.940 58.200 0.385 0.000 1.046 177 S CB 1.108 64.597 63.200 0.482 0.000 1.004 177 S HN 0.785 nan 8.310 nan 0.000 0.483 178 T N 4.862 119.560 114.554 0.241 0.000 2.743 178 T HA 0.354 4.701 4.350 -0.005 0.000 0.293 178 T C -0.322 174.296 174.700 -0.137 0.000 0.945 178 T CA -0.217 61.932 62.100 0.081 0.000 1.030 178 T CB 0.418 69.296 68.868 0.017 0.000 0.912 178 T HN 0.426 nan 8.240 nan 0.000 0.483 179 L N 4.502 125.394 121.223 -0.552 0.000 2.305 179 L HA 0.479 4.815 4.340 -0.005 0.000 0.281 179 L C 0.133 176.768 176.870 -0.392 0.000 1.085 179 L CA 0.418 54.787 54.840 -0.784 0.000 0.813 179 L CB 0.979 42.203 42.059 -1.392 0.000 1.157 179 L HN 0.564 nan 8.230 nan 0.000 0.436 180 T N 6.261 120.660 114.554 -0.258 0.000 2.841 180 T HA 0.658 5.005 4.350 -0.005 0.000 0.285 180 T C -0.749 173.887 174.700 -0.106 0.000 0.991 180 T CA -0.435 61.570 62.100 -0.158 0.000 0.966 180 T CB 0.890 69.695 68.868 -0.105 0.000 0.962 180 T HN 0.391 nan 8.240 nan 0.000 0.438 181 L N 1.735 122.908 121.223 -0.083 0.000 2.469 181 L HA 0.613 4.950 4.340 -0.005 0.000 0.256 181 L C 0.288 177.148 176.870 -0.017 0.000 1.006 181 L CA -0.991 53.842 54.840 -0.011 0.000 0.832 181 L CB 2.484 44.587 42.059 0.073 0.000 1.421 181 L HN 0.690 nan 8.230 nan 0.000 0.410 182 S N 0.781 116.497 115.700 0.026 0.000 2.632 182 S HA 0.187 4.654 4.470 -0.005 0.000 0.267 182 S C 1.010 175.640 174.600 0.050 0.000 1.276 182 S CA -0.150 58.060 58.200 0.016 0.000 0.998 182 S CB 1.426 64.641 63.200 0.026 0.000 0.953 182 S HN 0.731 nan 8.310 nan 0.000 0.547 183 K N 1.269 121.682 120.400 0.022 0.000 2.015 183 K HA -0.217 4.100 4.320 -0.005 0.000 0.216 183 K C 2.241 178.921 176.600 0.133 0.000 1.052 183 K CA 1.831 58.156 56.287 0.063 0.000 0.937 183 K CB -1.085 31.433 32.500 0.031 0.000 0.719 183 K HN 0.767 nan 8.250 nan 0.000 0.446 184 A N 2.096 124.968 122.820 0.086 0.000 1.859 184 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 184 A C 1.575 179.219 177.584 0.099 0.000 1.209 184 A CA 2.617 54.700 52.037 0.075 0.000 0.639 184 A CB -1.076 17.953 19.000 0.048 0.000 0.835 184 A HN 0.659 nan 8.150 nan 0.000 0.450 185 D N -2.461 118.011 120.400 0.121 0.000 2.378 185 D HA -0.035 4.602 4.640 -0.005 0.000 0.227 185 D C 1.307 177.772 176.300 0.276 0.000 1.012 185 D CA 0.722 54.817 54.000 0.158 0.000 0.905 185 D CB -0.262 40.630 40.800 0.154 0.000 0.895 185 D HN 0.629 nan 8.370 nan 0.000 0.532 186 Y N 1.720 122.105 120.300 0.142 0.000 2.206 186 Y HA -0.080 4.468 4.550 -0.004 0.000 0.292 186 Y C 1.988 178.035 175.900 0.245 0.000 1.123 186 Y CA 1.178 59.414 58.100 0.227 0.000 1.142 186 Y CB 0.162 38.678 38.460 0.094 0.000 1.006 186 Y HN -0.199 nan 8.280 nan 0.000 0.518 187 E N 0.531 120.825 120.200 0.156 0.000 2.077 187 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 187 E C 1.930 178.453 176.600 -0.128 0.000 0.989 187 E CA 1.042 57.454 56.400 0.020 0.000 0.800 187 E CB -0.285 29.453 29.700 0.064 0.000 0.746 187 E HN 0.357 nan 8.360 nan 0.000 0.452 188 K N 0.700 120.971 120.400 -0.214 0.000 2.169 188 K HA -0.184 4.133 4.320 -0.005 0.000 0.213 188 K C 0.758 176.930 176.600 -0.712 0.000 1.050 188 K CA 1.589 57.550 56.287 -0.543 0.000 0.935 188 K CB -0.837 31.153 32.500 -0.850 0.000 0.722 188 K HN 0.448 nan 8.250 nan 0.000 0.468 189 H N -2.921 116.065 119.070 -0.141 0.000 2.710 189 H HA 0.448 5.000 4.556 -0.006 0.000 0.361 189 H C 1.165 176.287 175.328 -0.343 0.000 1.175 189 H CA 0.053 55.928 56.048 -0.289 0.000 1.206 189 H CB 1.661 31.154 29.762 -0.448 0.000 1.750 189 H HN -0.053 nan 8.280 nan 0.000 0.553 190 K N 0.945 121.203 120.400 -0.237 0.000 2.267 190 K HA 0.342 4.659 4.320 -0.005 0.000 0.213 190 K C 0.524 176.973 176.600 -0.252 0.000 1.060 190 K CA 0.935 57.118 56.287 -0.174 0.000 0.935 190 K CB 0.163 32.602 32.500 -0.102 0.000 1.096 190 K HN 0.327 nan 8.250 nan 0.000 0.468 191 V N 1.891 121.597 119.914 -0.347 0.000 2.394 191 V HA 0.620 4.737 4.120 -0.005 0.000 0.282 191 V C -1.603 174.171 176.094 -0.534 0.000 1.031 191 V CA -0.988 61.109 62.300 -0.339 0.000 0.881 191 V CB 0.580 32.286 31.823 -0.194 0.000 0.982 191 V HN 0.455 nan 8.190 nan 0.000 0.451 192 Y N 4.848 124.883 120.300 -0.441 0.000 2.393 192 Y HA 0.807 5.354 4.550 -0.004 0.000 0.341 192 Y C 0.379 176.109 175.900 -0.283 0.000 0.988 192 Y CA -0.173 57.716 58.100 -0.352 0.000 1.078 192 Y CB 2.209 40.407 38.460 -0.438 0.000 1.203 192 Y HN 0.839 nan 8.280 nan 0.000 0.453 193 A N 1.420 124.313 122.820 0.121 0.000 2.498 193 A HA 0.705 5.022 4.320 -0.005 0.000 0.298 193 A C -1.627 175.980 177.584 0.039 0.000 1.075 193 A CA -0.655 51.409 52.037 0.045 0.000 0.714 193 A CB 1.431 20.417 19.000 -0.023 0.000 1.299 193 A HN 0.822 nan 8.150 nan 0.000 0.407 194 c N 2.459 120.982 118.600 -0.128 0.000 2.978 194 c HA 0.576 5.143 4.570 -0.005 0.000 0.274 194 c C -0.297 173.614 174.090 -0.298 0.000 1.087 194 c CA -0.358 55.736 56.329 -0.393 0.000 1.453 194 c CB -0.961 41.279 42.510 -0.451 0.000 1.838 194 c HN 0.886 nan 8.230 nan 0.000 0.470 195 E N 3.960 124.006 120.200 -0.257 0.000 2.146 195 E HA 0.654 5.000 4.350 -0.005 0.000 0.282 195 E C -1.162 175.328 176.600 -0.184 0.000 0.989 195 E CA -0.473 55.820 56.400 -0.178 0.000 0.799 195 E CB 1.321 30.951 29.700 -0.116 0.000 1.088 195 E HN 0.368 nan 8.360 nan 0.000 0.397 196 V N 3.600 123.416 119.914 -0.164 0.000 2.513 196 V HA 0.421 4.538 4.120 -0.005 0.000 0.299 196 V C -0.069 175.957 176.094 -0.115 0.000 1.035 196 V CA -0.658 61.545 62.300 -0.161 0.000 0.889 196 V CB 1.872 33.585 31.823 -0.183 0.000 0.988 196 V HN 0.847 nan 8.190 nan 0.000 0.440 197 T N 3.154 117.647 114.554 -0.102 0.000 2.863 197 T HA 0.710 5.057 4.350 -0.005 0.000 0.285 197 T C -1.233 173.452 174.700 -0.024 0.000 1.009 197 T CA -0.459 61.603 62.100 -0.062 0.000 0.989 197 T CB 1.327 70.159 68.868 -0.059 0.000 1.004 197 T HN 0.933 nan 8.240 nan 0.000 0.455 198 H N 0.242 119.234 119.070 -0.130 0.000 3.121 198 H HA 0.263 4.816 4.556 -0.005 0.000 0.337 198 H C 0.734 176.019 175.328 -0.071 0.000 1.198 198 H CA -0.497 55.472 56.048 -0.131 0.000 1.274 198 H CB 1.451 31.104 29.762 -0.183 0.000 1.954 198 H HN 0.577 nan 8.280 nan 0.000 0.531 199 Q N 2.703 122.078 119.800 -0.708 0.000 2.118 199 Q HA -0.160 4.177 4.340 -0.005 0.000 0.211 199 Q C 1.458 177.280 176.000 -0.296 0.000 0.998 199 Q CA 2.339 57.862 55.803 -0.467 0.000 0.872 199 Q CB -0.522 27.926 28.738 -0.482 0.000 0.925 199 Q HN 0.897 nan 8.270 nan 0.000 0.414 200 G N -0.203 108.405 108.800 -0.319 0.000 2.807 200 G HA2 0.044 4.001 3.960 -0.005 0.000 0.207 200 G HA3 0.044 4.001 3.960 -0.005 0.000 0.207 200 G C -0.054 174.918 174.900 0.120 0.000 1.151 200 G CA -0.103 45.059 45.100 0.103 0.000 0.800 200 G HN 0.121 nan 8.290 nan 0.000 0.523 201 L N 0.728 121.987 121.223 0.060 0.000 2.305 201 L HA 0.398 4.735 4.340 -0.005 0.000 0.284 201 L C 1.399 178.268 176.870 -0.002 0.000 1.013 201 L CA -0.307 54.553 54.840 0.033 0.000 0.819 201 L CB 1.365 43.441 42.059 0.027 0.000 1.227 201 L HN 0.016 nan 8.230 nan 0.000 0.417 202 S N 1.352 117.051 115.700 -0.002 0.000 2.381 202 S HA -0.128 4.339 4.470 -0.005 0.000 0.230 202 S C 0.659 175.248 174.600 -0.018 0.000 1.052 202 S CA 1.724 59.918 58.200 -0.010 0.000 1.068 202 S CB -0.202 62.994 63.200 -0.008 0.000 0.918 202 S HN 0.828 nan 8.310 nan 0.000 0.448 203 S N -0.922 114.766 115.700 -0.021 0.000 2.636 203 S HA 0.543 5.010 4.470 -0.005 0.000 0.268 203 S C -3.543 171.037 174.600 -0.034 0.000 1.159 203 S CA -1.722 56.461 58.200 -0.028 0.000 0.815 203 S CB 0.815 64.000 63.200 -0.026 0.000 1.130 203 S HN -0.071 nan 8.310 nan 0.000 0.471 204 P HA 0.356 nan 4.420 nan 0.000 0.271 204 P C -0.793 176.471 177.300 -0.061 0.000 1.226 204 P CA -0.309 62.759 63.100 -0.054 0.000 0.765 204 P CB 0.486 32.151 31.700 -0.057 0.000 0.835 205 V N 4.375 124.244 119.914 -0.074 0.000 2.649 205 V HA 0.243 4.360 4.120 -0.005 0.000 0.292 205 V C 0.465 176.499 176.094 -0.100 0.000 1.055 205 V CA 0.529 62.779 62.300 -0.084 0.000 1.023 205 V CB 1.307 33.072 31.823 -0.098 0.000 0.992 205 V HN 0.572 nan 8.190 nan 0.000 0.480 206 T N 5.984 120.483 114.554 -0.091 0.000 2.863 206 T HA 0.540 4.887 4.350 -0.005 0.000 0.285 206 T C -0.821 173.827 174.700 -0.086 0.000 1.009 206 T CA -0.797 61.246 62.100 -0.096 0.000 0.989 206 T CB 1.297 70.119 68.868 -0.076 0.000 1.004 206 T HN 0.485 nan 8.240 nan 0.000 0.455 207 K N 1.987 122.336 120.400 -0.085 0.000 2.378 207 K HA 0.785 5.102 4.320 -0.005 0.000 0.252 207 K C -0.976 175.633 176.600 0.014 0.000 0.931 207 K CA -0.724 55.537 56.287 -0.042 0.000 0.794 207 K CB 2.344 34.808 32.500 -0.060 0.000 1.181 207 K HN 0.616 nan 8.250 nan 0.000 0.425 208 S N 1.372 117.107 115.700 0.058 0.000 2.651 208 S HA 0.825 5.292 4.470 -0.005 0.000 0.279 208 S C -1.155 173.558 174.600 0.187 0.000 1.148 208 S CA -0.880 57.348 58.200 0.046 0.000 0.837 208 S CB 1.383 64.569 63.200 -0.023 0.000 1.138 208 S HN 0.596 nan 8.310 nan 0.000 0.478 209 F N -1.060 118.961 119.950 0.117 0.000 2.858 209 F HA 0.707 5.231 4.527 -0.006 0.000 0.319 209 F C -1.510 174.374 175.800 0.139 0.000 1.166 209 F CA -1.047 57.021 58.000 0.114 0.000 0.899 209 F CB 0.729 39.805 39.000 0.127 0.000 1.332 209 F HN 0.458 nan 8.300 nan 0.000 0.461 210 N N 0.000 118.965 118.700 0.442 0.000 1.763 210 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 210 N CA 0.000 53.257 53.050 0.346 0.000 0.885 210 N CB 0.000 38.580 38.487 0.155 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667