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 3juy_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSSXXX XXXXXXXXXX XSEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLERK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.021 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 2 V N 2.687 122.605 119.914 0.005 0.000 2.521 2 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 2 V C 0.335 176.447 176.094 0.030 0.000 1.034 2 V CA 0.288 62.601 62.300 0.022 0.000 1.045 2 V CB 1.195 32.944 31.823 -0.123 0.000 0.974 2 V HN 0.837 nan 8.190 nan 0.000 0.480 3 Q N 4.207 124.052 119.800 0.075 0.000 2.347 3 Q HA 0.618 4.957 4.340 -0.001 0.000 0.271 3 Q C -1.698 174.348 176.000 0.077 0.000 1.064 3 Q CA -0.739 55.098 55.803 0.058 0.000 0.800 3 Q CB 2.313 31.076 28.738 0.041 0.000 1.304 3 Q HN 0.672 nan 8.270 nan 0.000 0.438 4 L N 3.050 124.309 121.223 0.059 0.000 2.333 4 L HA 0.591 4.930 4.340 -0.001 0.000 0.280 4 L C -0.955 175.938 176.870 0.039 0.000 1.004 4 L CA -0.836 54.033 54.840 0.048 0.000 0.820 4 L CB 2.059 44.130 42.059 0.020 0.000 1.247 4 L HN 0.345 nan 8.230 nan 0.000 0.416 5 V N 3.658 123.585 119.914 0.022 0.000 2.376 5 V HA 0.331 4.450 4.120 -0.001 0.000 0.287 5 V C -0.165 175.944 176.094 0.024 0.000 1.015 5 V CA -0.640 61.675 62.300 0.024 0.000 0.834 5 V CB 1.490 33.319 31.823 0.010 0.000 1.001 5 V HN 0.737 nan 8.190 nan 0.000 0.428 6 Q N 1.949 121.777 119.800 0.047 0.000 2.212 6 Q HA 0.515 4.854 4.340 -0.001 0.000 0.238 6 Q C 0.507 176.541 176.000 0.056 0.000 0.955 6 Q CA -0.484 55.359 55.803 0.067 0.000 0.906 6 Q CB 1.758 30.553 28.738 0.094 0.000 1.215 6 Q HN 0.846 nan 8.270 nan 0.000 0.478 7 S N -0.158 115.581 115.700 0.066 0.000 2.626 7 S HA 0.392 4.861 4.470 -0.001 0.000 0.257 7 S C 0.456 175.083 174.600 0.045 0.000 1.288 7 S CA -0.546 57.684 58.200 0.052 0.000 0.980 7 S CB 0.381 63.616 63.200 0.058 0.000 0.975 7 S HN 0.694 nan 8.310 nan 0.000 0.577 8 G N -0.684 108.137 108.800 0.034 0.000 2.504 8 G HA2 0.559 4.518 3.960 -0.001 0.000 0.288 8 G HA3 0.559 4.518 3.960 -0.001 0.000 0.288 8 G C 0.151 175.065 174.900 0.024 0.000 1.182 8 G CA -0.589 44.528 45.100 0.028 0.000 0.894 8 G HN 1.146 nan 8.290 nan 0.000 0.521 9 A N 0.367 123.201 122.820 0.023 0.000 2.547 9 A HA 0.461 4.780 4.320 -0.001 0.000 0.233 9 A C 0.433 178.025 177.584 0.013 0.000 1.067 9 A CA 0.383 52.433 52.037 0.022 0.000 0.763 9 A CB 0.150 19.163 19.000 0.023 0.000 1.007 9 A HN 0.666 nan 8.150 nan 0.000 0.506 10 E N -0.135 120.071 120.200 0.010 0.000 2.408 10 E HA 0.530 4.879 4.350 -0.001 0.000 0.275 10 E C -1.695 174.907 176.600 0.004 0.000 0.935 10 E CA -0.839 55.561 56.400 0.000 0.000 0.775 10 E CB 2.081 31.771 29.700 -0.016 0.000 1.277 10 E HN 0.329 nan 8.360 nan 0.000 0.455 11 V N 2.022 121.936 119.914 0.000 0.000 2.448 11 V HA 0.412 4.531 4.120 -0.001 0.000 0.295 11 V C -0.427 175.665 176.094 -0.004 0.000 1.025 11 V CA -0.821 61.481 62.300 0.003 0.000 0.859 11 V CB 1.495 33.321 31.823 0.005 0.000 0.988 11 V HN 0.447 nan 8.190 nan 0.000 0.431 12 K N 3.419 123.817 120.400 -0.003 0.000 2.371 12 K HA 0.601 4.920 4.320 -0.001 0.000 0.251 12 K C -0.668 175.929 176.600 -0.006 0.000 0.934 12 K CA -0.809 55.472 56.287 -0.011 0.000 0.798 12 K CB 2.739 35.228 32.500 -0.020 0.000 1.204 12 K HN 0.554 nan 8.250 nan 0.000 0.427 13 K N 1.896 122.290 120.400 -0.010 0.000 2.098 13 K HA 0.350 4.669 4.320 -0.001 0.000 0.257 13 K C -2.293 174.302 176.600 -0.008 0.000 0.999 13 K CA -1.747 54.536 56.287 -0.007 0.000 0.924 13 K CB 0.147 32.642 32.500 -0.009 0.000 1.028 13 K HN 0.219 nan 8.250 nan 0.000 0.466 14 P HA -0.113 nan 4.420 nan 0.000 0.266 14 P C 0.574 177.867 177.300 -0.012 0.000 1.186 14 P CA 0.962 64.058 63.100 -0.006 0.000 0.767 14 P CB 0.364 32.061 31.700 -0.004 0.000 0.820 15 G N 0.432 109.223 108.800 -0.015 0.000 2.245 15 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.264 15 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.264 15 G C 0.624 175.507 174.900 -0.028 0.000 0.985 15 G CA 0.337 45.425 45.100 -0.022 0.000 0.625 15 G HN 0.864 nan 8.290 nan 0.000 0.536 16 A N -0.228 122.575 122.820 -0.028 0.000 2.256 16 A HA 0.820 5.139 4.320 -0.001 0.000 0.276 16 A C 0.905 178.460 177.584 -0.048 0.000 1.259 16 A CA 1.165 53.180 52.037 -0.036 0.000 0.813 16 A CB 0.405 19.385 19.000 -0.033 0.000 1.200 16 A HN 2.112 nan 8.150 nan 0.000 0.506 17 S N -2.084 113.580 115.700 -0.060 0.000 2.546 17 S HA 0.592 5.061 4.470 -0.001 0.000 0.274 17 S C -1.096 173.446 174.600 -0.097 0.000 1.121 17 S CA -0.517 57.635 58.200 -0.081 0.000 0.887 17 S CB 1.225 64.374 63.200 -0.085 0.000 1.094 17 S HN 1.613 nan 8.310 nan 0.000 0.474 18 V N 1.856 121.689 119.914 -0.135 0.000 2.555 18 V HA 0.727 4.846 4.120 -0.001 0.000 0.302 18 V C -0.823 175.162 176.094 -0.181 0.000 1.038 18 V CA -0.691 61.515 62.300 -0.157 0.000 0.887 18 V CB 1.720 33.418 31.823 -0.208 0.000 0.991 18 V HN 1.063 nan 8.190 nan 0.000 0.434 19 K N 4.861 125.182 120.400 -0.131 0.000 2.358 19 K HA 0.726 5.045 4.320 -0.001 0.000 0.260 19 K C -1.736 174.829 176.600 -0.059 0.000 0.956 19 K CA -0.523 55.701 56.287 -0.105 0.000 0.834 19 K CB 1.860 34.325 32.500 -0.059 0.000 1.102 19 K HN 0.534 nan 8.250 nan 0.000 0.431 20 V N 3.874 123.735 119.914 -0.088 0.000 2.409 20 V HA 0.299 4.419 4.120 -0.001 0.000 0.291 20 V C -0.116 176.044 176.094 0.111 0.000 1.020 20 V CA -0.717 61.577 62.300 -0.010 0.000 0.848 20 V CB 1.333 33.123 31.823 -0.056 0.000 0.990 20 V HN 0.948 nan 8.190 nan 0.000 0.430 21 S N 3.719 119.502 115.700 0.140 0.000 2.687 21 S HA 0.634 5.103 4.470 -0.001 0.000 0.283 21 S C -0.397 174.269 174.600 0.109 0.000 1.170 21 S CA -0.600 57.615 58.200 0.024 0.000 1.008 21 S CB 1.739 64.896 63.200 -0.072 0.000 1.026 21 S HN 0.989 nan 8.310 nan 0.000 0.541 22 c N 2.639 121.240 118.600 0.002 0.000 2.892 22 c HA 0.511 5.081 4.570 -0.001 0.000 0.360 22 c C -0.722 173.325 174.090 -0.072 0.000 1.054 22 c CA -0.293 56.051 56.329 0.024 0.000 1.326 22 c CB -0.112 42.420 42.510 0.036 0.000 1.806 22 c HN 1.076 nan 8.230 nan 0.000 0.490 23 Q N 3.971 123.722 119.800 -0.082 0.000 2.256 23 Q HA 0.723 5.062 4.340 -0.001 0.000 0.254 23 Q C -0.179 175.774 176.000 -0.078 0.000 0.916 23 Q CA -0.030 55.695 55.803 -0.130 0.000 0.932 23 Q CB 1.533 30.201 28.738 -0.116 0.000 1.207 23 Q HN 0.948 nan 8.270 nan 0.000 0.426 24 A N 3.112 125.859 122.820 -0.123 0.000 2.312 24 A HA 0.747 5.066 4.320 -0.001 0.000 0.326 24 A C -0.908 176.588 177.584 -0.147 0.000 1.172 24 A CA -0.271 51.738 52.037 -0.047 0.000 0.821 24 A CB 1.203 20.252 19.000 0.082 0.000 1.166 24 A HN 0.854 nan 8.150 nan 0.000 0.493 25 S N 0.183 115.837 115.700 -0.077 0.000 2.556 25 S HA 0.742 5.211 4.470 -0.001 0.000 0.271 25 S C 0.369 174.969 174.600 -0.000 0.000 1.135 25 S CA 0.074 58.222 58.200 -0.087 0.000 0.858 25 S CB 1.315 64.489 63.200 -0.044 0.000 1.114 25 S HN 2.607 nan 8.310 nan 0.000 0.468 26 G N 0.252 109.041 108.800 -0.019 0.000 2.175 26 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.244 26 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.244 26 G C -0.297 174.676 174.900 0.123 0.000 0.982 26 G CA 0.710 45.842 45.100 0.053 0.000 0.641 26 G HN 2.053 nan 8.290 nan 0.000 0.527 27 Y N -2.535 117.717 120.300 -0.081 0.000 2.764 27 Y HA 0.780 5.329 4.550 -0.002 0.000 0.331 27 Y C -0.176 175.698 175.900 -0.044 0.000 1.280 27 Y CA -1.627 56.409 58.100 -0.106 0.000 1.065 27 Y CB 0.626 38.915 38.460 -0.286 0.000 1.319 27 Y HN 0.102 nan 8.280 nan 0.000 0.453 28 R N 2.189 122.713 120.500 0.039 0.000 2.325 28 R HA 0.173 4.512 4.340 -0.001 0.000 0.323 28 R C 0.399 176.688 176.300 -0.017 0.000 1.177 28 R CA -0.299 55.760 56.100 -0.068 0.000 1.018 28 R CB -0.228 29.971 30.300 -0.168 0.000 1.070 28 R HN 0.818 nan 8.270 nan 0.000 0.495 29 F N 2.983 122.706 119.950 -0.378 0.000 2.085 29 F HA -0.334 4.192 4.527 -0.002 0.000 0.299 29 F C 2.055 177.933 175.800 0.129 0.000 1.096 29 F CA 2.478 60.316 58.000 -0.269 0.000 1.227 29 F CB -0.054 38.800 39.000 -0.242 0.000 0.983 29 F HN 0.526 nan 8.300 nan 0.000 0.482 30 S N -1.923 113.815 115.700 0.063 0.000 2.607 30 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 30 S C 1.139 175.927 174.600 0.314 0.000 0.969 30 S CA 0.612 58.878 58.200 0.109 0.000 0.927 30 S CB -0.810 62.579 63.200 0.315 0.000 0.772 30 S HN 0.537 nan 8.310 nan 0.000 0.533 31 H N 0.021 119.147 119.070 0.093 0.000 2.549 31 H HA 0.488 5.043 4.556 -0.002 0.000 0.279 31 H C -1.036 174.068 175.328 -0.373 0.000 1.018 31 H CA -1.145 54.839 56.048 -0.108 0.000 1.175 31 H CB -0.075 29.654 29.762 -0.054 0.000 1.485 31 H HN 0.449 nan 8.280 nan 0.000 0.543 32 F N 0.012 119.917 119.950 -0.075 0.000 2.562 32 F HA 0.253 4.779 4.527 -0.002 0.000 0.319 32 F C 0.433 176.019 175.800 -0.356 0.000 1.154 32 F CA -1.012 56.853 58.000 -0.225 0.000 0.931 32 F CB 1.505 40.374 39.000 -0.218 0.000 1.198 32 F HN -0.257 nan 8.300 nan 0.000 0.444 33 T N 2.935 117.271 114.554 -0.364 0.000 2.946 33 T HA 0.256 4.605 4.350 -0.001 0.000 0.311 33 T C -0.123 174.239 174.700 -0.564 0.000 1.063 33 T CA -0.032 61.754 62.100 -0.523 0.000 1.139 33 T CB 0.655 68.944 68.868 -0.966 0.000 0.994 33 T HN 0.252 nan 8.240 nan 0.000 0.547 34 V N 4.888 124.525 119.914 -0.462 0.000 2.448 34 V HA 0.286 4.405 4.120 -0.001 0.000 0.295 34 V C 0.153 175.918 176.094 -0.549 0.000 1.025 34 V CA -0.930 61.079 62.300 -0.485 0.000 0.859 34 V CB 1.276 32.900 31.823 -0.332 0.000 0.988 34 V HN 0.838 nan 8.190 nan 0.000 0.431 35 H N 2.284 121.074 119.070 -0.467 0.000 2.508 35 H HA 0.365 4.920 4.556 -0.002 0.000 0.358 35 H C -1.246 173.743 175.328 -0.565 0.000 1.212 35 H CA -0.307 55.541 56.048 -0.335 0.000 1.356 35 H CB 1.384 30.964 29.762 -0.304 0.000 1.525 35 H HN 0.616 nan 8.280 nan 0.000 0.578 36 W N 0.748 121.998 121.300 -0.083 0.000 2.683 36 W HA 0.472 5.131 4.660 -0.001 0.000 0.329 36 W C -0.995 175.481 176.519 -0.070 0.000 1.037 36 W CA -0.385 56.918 57.345 -0.070 0.000 1.232 36 W CB 1.543 30.997 29.460 -0.010 0.000 1.390 36 W HN 0.141 nan 8.180 nan 0.000 0.465 37 V N 3.760 123.814 119.914 0.233 0.000 2.971 37 V HA 0.675 4.794 4.120 -0.001 0.000 0.309 37 V C -0.433 175.805 176.094 0.239 0.000 1.130 37 V CA -1.313 61.092 62.300 0.176 0.000 0.964 37 V CB 2.297 34.167 31.823 0.078 0.000 1.029 37 V HN 0.588 nan 8.190 nan 0.000 0.427 38 R N 2.329 122.887 120.500 0.097 0.000 2.799 38 R HA 0.794 5.133 4.340 -0.001 0.000 0.270 38 R C -1.436 174.805 176.300 -0.099 0.000 1.010 38 R CA -0.939 55.094 56.100 -0.112 0.000 0.916 38 R CB 2.353 32.274 30.300 -0.631 0.000 1.228 38 R HN 0.626 nan 8.270 nan 0.000 0.469 39 Q N 1.659 121.344 119.800 -0.192 0.000 2.337 39 Q HA 0.465 4.805 4.340 -0.001 0.000 0.260 39 Q C -1.249 174.628 176.000 -0.205 0.000 0.982 39 Q CA -0.535 55.092 55.803 -0.293 0.000 0.734 39 Q CB 2.088 30.506 28.738 -0.534 0.000 1.272 39 Q HN 0.825 nan 8.270 nan 0.000 0.461 40 A N 4.589 127.323 122.820 -0.144 0.000 2.406 40 A HA 0.433 4.752 4.320 -0.001 0.000 0.243 40 A C -2.260 175.283 177.584 -0.067 0.000 1.082 40 A CA -0.968 51.024 52.037 -0.075 0.000 0.786 40 A CB -0.212 18.776 19.000 -0.020 0.000 1.029 40 A HN 0.570 nan 8.150 nan 0.000 0.495 41 P HA 0.164 nan 4.420 nan 0.000 0.260 41 P C 0.813 178.106 177.300 -0.011 0.000 1.185 41 P CA 2.031 65.120 63.100 -0.019 0.000 0.763 41 P CB 0.218 31.918 31.700 0.000 0.000 0.776 42 G N 2.164 110.957 108.800 -0.011 0.000 2.356 42 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.296 42 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.296 42 G C -0.076 174.833 174.900 0.015 0.000 1.022 42 G CA -0.109 44.998 45.100 0.012 0.000 0.961 42 G HN 0.541 nan 8.290 nan 0.000 0.510 43 Q N -1.346 118.445 119.800 -0.016 0.000 2.528 43 Q HA 0.472 4.811 4.340 -0.001 0.000 0.289 43 Q C 0.644 176.622 176.000 -0.037 0.000 1.091 43 Q CA -1.079 54.724 55.803 -0.000 0.000 0.797 43 Q CB 1.620 30.358 28.738 -0.000 0.000 1.466 43 Q HN 0.461 nan 8.270 nan 0.000 0.436 44 R N 0.019 120.532 120.500 0.023 0.000 2.738 44 R HA 0.182 4.521 4.340 -0.001 0.000 0.268 44 R C -0.110 176.097 176.300 -0.155 0.000 1.062 44 R CA -0.066 56.050 56.100 0.028 0.000 1.158 44 R CB 0.208 30.607 30.300 0.166 0.000 1.046 44 R HN 0.356 nan 8.270 nan 0.000 0.493 45 F N 1.010 120.735 119.950 -0.374 0.000 2.628 45 F HA -0.066 4.460 4.527 -0.002 0.000 0.362 45 F C 0.987 176.592 175.800 -0.326 0.000 1.148 45 F CA 1.005 58.614 58.000 -0.652 0.000 1.352 45 F CB 0.387 38.361 39.000 -1.711 0.000 1.081 45 F HN 0.404 nan 8.300 nan 0.000 0.605 46 E N 3.157 123.391 120.200 0.058 0.000 2.265 46 E HA 0.126 4.475 4.350 -0.001 0.000 0.262 46 E C -1.631 175.170 176.600 0.334 0.000 0.889 46 E CA -0.850 55.710 56.400 0.267 0.000 0.789 46 E CB 0.775 30.618 29.700 0.238 0.000 1.221 46 E HN 0.571 nan 8.360 nan 0.000 0.414 47 W N 6.315 127.803 121.300 0.312 0.000 2.216 47 W HA 0.171 4.830 4.660 -0.001 0.000 0.326 47 W C 0.084 176.743 176.519 0.234 0.000 1.319 47 W CA 0.107 57.598 57.345 0.242 0.000 1.213 47 W CB 0.708 30.330 29.460 0.270 0.000 1.171 47 W HN 0.699 nan 8.180 nan 0.000 0.557 48 M N 4.404 123.634 119.600 -0.616 0.000 2.615 48 M HA 0.347 4.826 4.480 -0.001 0.000 0.262 48 M C 0.893 176.687 176.300 -0.844 0.000 1.198 48 M CA 1.040 55.959 55.300 -0.634 0.000 1.165 48 M CB 0.346 32.680 32.600 -0.443 0.000 1.310 48 M HN 0.613 nan 8.290 nan 0.000 0.494 49 G N -0.156 107.756 108.800 -1.481 0.000 2.356 49 G HA2 0.221 4.180 3.960 -0.001 0.000 0.300 49 G HA3 0.221 4.180 3.960 -0.001 0.000 0.300 49 G C -2.517 172.148 174.900 -0.393 0.000 1.331 49 G CA -0.897 43.600 45.100 -1.005 0.000 0.905 49 G HN 0.382 nan 8.290 nan 0.000 0.587 50 W N -0.730 120.413 121.300 -0.262 0.000 3.083 50 W HA 0.812 5.471 4.660 -0.001 0.000 0.333 50 W C -1.718 174.549 176.519 -0.420 0.000 1.217 50 W CA -1.559 55.574 57.345 -0.354 0.000 1.170 50 W CB 1.596 30.956 29.460 -0.166 0.000 1.437 50 W HN 0.752 nan 8.180 nan 0.000 0.557 51 I N 3.024 123.676 120.570 0.137 0.000 2.498 51 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 51 I C -1.058 175.216 176.117 0.261 0.000 1.032 51 I CA -0.697 60.739 61.300 0.227 0.000 1.073 51 I CB 1.884 39.968 38.000 0.140 0.000 1.251 51 I HN 0.434 nan 8.210 nan 0.000 0.426 52 N N 8.964 127.870 118.700 0.343 0.000 2.437 52 N HA 0.356 5.096 4.740 -0.001 0.000 0.243 52 N C -2.097 173.487 175.510 0.124 0.000 1.041 52 N CA -2.303 50.840 53.050 0.155 0.000 0.940 52 N CB 1.511 40.131 38.487 0.221 0.000 1.133 52 N HN 0.353 nan 8.380 nan 0.000 0.506 53 P HA -0.084 nan 4.420 nan 0.000 0.225 53 P C 0.768 178.138 177.300 0.116 0.000 1.148 53 P CA 0.792 63.920 63.100 0.048 0.000 0.779 53 P CB 0.048 31.610 31.700 -0.230 0.000 0.780 54 Y N 2.106 122.406 120.300 0.000 0.000 2.243 54 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 54 Y C 1.446 177.368 175.900 0.036 0.000 1.124 54 Y CA 1.732 59.843 58.100 0.018 0.000 1.159 54 Y CB -0.282 38.154 38.460 -0.039 0.000 1.008 54 Y HN 0.010 nan 8.280 nan 0.000 0.527 55 N N -1.413 117.346 118.700 0.100 0.000 2.159 55 N HA 0.205 4.944 4.740 -0.001 0.000 0.217 55 N C 1.193 176.750 175.510 0.078 0.000 1.223 55 N CA 0.598 53.671 53.050 0.038 0.000 0.896 55 N CB 0.412 38.983 38.487 0.140 0.000 1.064 55 N HN 0.337 nan 8.380 nan 0.000 0.518 56 G N 0.175 109.042 108.800 0.111 0.000 2.184 56 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.264 56 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.264 56 G C -0.235 174.754 174.900 0.149 0.000 0.975 56 G CA 0.140 45.315 45.100 0.125 0.000 0.642 56 G HN 0.539 nan 8.290 nan 0.000 0.536 57 N N 0.970 119.787 118.700 0.194 0.000 2.412 57 N HA 0.437 5.176 4.740 -0.001 0.000 0.254 57 N C 0.216 175.825 175.510 0.164 0.000 1.232 57 N CA 0.812 53.996 53.050 0.223 0.000 0.880 57 N CB 0.336 39.059 38.487 0.392 0.000 1.076 57 N HN 0.530 nan 8.380 nan 0.000 0.458 58 K N 1.236 121.573 120.400 -0.105 0.000 2.464 58 K HA 0.412 4.731 4.320 -0.001 0.000 0.253 58 K C -1.135 174.957 176.600 -0.845 0.000 0.933 58 K CA -0.771 55.239 56.287 -0.462 0.000 0.801 58 K CB 2.022 34.302 32.500 -0.367 0.000 1.271 58 K HN 0.306 nan 8.250 nan 0.000 0.430 59 E N 1.971 121.393 120.200 -1.296 0.000 2.224 59 E HA 0.425 4.775 4.350 -0.001 0.000 0.265 59 E C -1.720 174.508 176.600 -0.621 0.000 0.878 59 E CA -0.549 55.276 56.400 -0.958 0.000 0.759 59 E CB 0.785 29.639 29.700 -1.411 0.000 1.164 59 E HN 0.320 nan 8.360 nan 0.000 0.414 60 F N 1.564 121.511 119.950 -0.006 0.000 2.508 60 F HA 0.409 4.935 4.527 -0.001 0.000 0.325 60 F C 0.693 176.524 175.800 0.052 0.000 1.090 60 F CA -1.074 56.931 58.000 0.007 0.000 0.945 60 F CB 2.062 41.086 39.000 0.040 0.000 1.156 60 F HN 0.288 nan 8.300 nan 0.000 0.463 61 S N 1.871 117.615 115.700 0.075 0.000 2.528 61 S HA 0.395 4.864 4.470 -0.001 0.000 0.277 61 S C 1.113 175.877 174.600 0.274 0.000 1.297 61 S CA -0.110 58.255 58.200 0.275 0.000 1.052 61 S CB 1.089 64.434 63.200 0.242 0.000 0.917 61 S HN 0.828 nan 8.310 nan 0.000 0.492 62 A N 5.241 128.203 122.820 0.235 0.000 1.948 62 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 62 A C 2.091 179.694 177.584 0.032 0.000 1.177 62 A CA 2.110 54.220 52.037 0.121 0.000 0.636 62 A CB -0.813 18.245 19.000 0.098 0.000 0.815 62 A HN 0.972 nan 8.150 nan 0.000 0.449 63 K N -1.747 118.653 120.400 0.001 0.000 2.152 63 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 63 K C 0.862 177.185 176.600 -0.462 0.000 1.048 63 K CA 1.815 57.938 56.287 -0.272 0.000 0.933 63 K CB -0.224 32.027 32.500 -0.415 0.000 0.721 63 K HN 0.508 nan 8.250 nan 0.000 0.447 64 F N -0.222 119.731 119.950 0.005 0.000 2.706 64 F HA 0.151 4.677 4.527 -0.002 0.000 0.308 64 F C 2.178 177.897 175.800 -0.135 0.000 1.095 64 F CA -0.459 57.516 58.000 -0.042 0.000 1.244 64 F CB 0.176 39.168 39.000 -0.014 0.000 1.063 64 F HN -0.005 nan 8.300 nan 0.000 0.582 65 Q N 1.457 121.244 119.800 -0.022 0.000 2.112 65 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 65 Q C 1.466 177.259 176.000 -0.346 0.000 0.987 65 Q CA 2.246 57.870 55.803 -0.299 0.000 0.858 65 Q CB -0.372 28.237 28.738 -0.215 0.000 0.905 65 Q HN 0.368 nan 8.270 nan 0.000 0.420 66 D N -0.374 119.906 120.400 -0.199 0.000 2.178 66 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 66 D C 1.344 177.538 176.300 -0.177 0.000 0.980 66 D CA 1.021 54.916 54.000 -0.175 0.000 0.842 66 D CB 0.117 40.845 40.800 -0.120 0.000 0.948 66 D HN 0.162 nan 8.370 nan 0.000 0.472 67 R N -1.025 119.387 120.500 -0.147 0.000 2.437 67 R HA 0.304 4.643 4.340 -0.001 0.000 0.257 67 R C -0.654 175.560 176.300 -0.143 0.000 0.927 67 R CA -0.140 55.895 56.100 -0.110 0.000 1.078 67 R CB 1.764 32.040 30.300 -0.039 0.000 1.161 67 R HN -0.035 nan 8.270 nan 0.000 0.529 68 V N -0.239 119.536 119.914 -0.231 0.000 2.823 68 V HA 0.532 4.651 4.120 -0.001 0.000 0.312 68 V C -1.185 174.632 176.094 -0.460 0.000 1.072 68 V CA -0.426 61.666 62.300 -0.348 0.000 0.937 68 V CB 2.284 33.882 31.823 -0.375 0.000 1.013 68 V HN 0.019 nan 8.190 nan 0.000 0.430 69 T N 5.610 119.869 114.554 -0.492 0.000 2.916 69 T HA 0.680 5.029 4.350 -0.001 0.000 0.298 69 T C -1.417 173.044 174.700 -0.399 0.000 1.031 69 T CA -0.253 61.635 62.100 -0.353 0.000 0.993 69 T CB 0.834 69.598 68.868 -0.173 0.000 1.045 69 T HN 0.399 nan 8.240 nan 0.000 0.454 70 F N 3.149 123.162 119.950 0.106 0.000 2.469 70 F HA 0.648 5.174 4.527 -0.001 0.000 0.332 70 F C 1.057 176.933 175.800 0.126 0.000 1.103 70 F CA -0.702 57.333 58.000 0.058 0.000 0.979 70 F CB 2.410 41.457 39.000 0.079 0.000 1.137 70 F HN 0.689 nan 8.300 nan 0.000 0.463 71 T N -0.041 114.735 114.554 0.370 0.000 2.883 71 T HA 0.923 5.272 4.350 -0.001 0.000 0.296 71 T C -1.001 173.952 174.700 0.421 0.000 1.117 71 T CA -0.960 61.333 62.100 0.323 0.000 1.006 71 T CB 1.958 70.952 68.868 0.210 0.000 1.191 71 T HN 0.862 nan 8.240 nan 0.000 0.508 72 A N 0.572 123.615 122.820 0.371 0.000 2.515 72 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 72 A C -1.556 176.236 177.584 0.346 0.000 1.094 72 A CA -0.662 51.630 52.037 0.424 0.000 0.718 72 A CB 1.921 21.183 19.000 0.437 0.000 1.307 72 A HN 0.857 nan 8.150 nan 0.000 0.408 73 D N 1.193 121.770 120.400 0.296 0.000 2.330 73 D HA 0.246 4.886 4.640 -0.001 0.000 0.249 73 D C 1.074 177.406 176.300 0.052 0.000 1.306 73 D CA 0.450 54.557 54.000 0.178 0.000 0.956 73 D CB 1.047 41.985 40.800 0.230 0.000 1.261 73 D HN 0.530 nan 8.370 nan 0.000 0.544 74 T N -0.802 113.842 114.554 0.152 0.000 3.007 74 T HA -0.062 4.287 4.350 -0.001 0.000 0.270 74 T C 1.625 176.339 174.700 0.023 0.000 1.107 74 T CA 0.782 62.993 62.100 0.186 0.000 1.118 74 T CB 0.154 69.176 68.868 0.257 0.000 0.889 74 T HN 0.089 nan 8.240 nan 0.000 0.506 75 S N 1.298 116.997 115.700 -0.001 0.000 2.414 75 S HA 0.352 4.821 4.470 -0.001 0.000 0.227 75 S C 2.287 176.839 174.600 -0.080 0.000 1.022 75 S CA 0.537 58.722 58.200 -0.026 0.000 0.958 75 S CB -0.329 62.870 63.200 -0.003 0.000 0.797 75 S HN 0.749 nan 8.310 nan 0.000 0.493 76 A N 1.053 123.805 122.820 -0.114 0.000 2.251 76 A HA 0.250 4.569 4.320 -0.001 0.000 0.209 76 A C 0.534 177.924 177.584 -0.323 0.000 1.187 76 A CA -0.062 51.883 52.037 -0.152 0.000 0.823 76 A CB -0.283 18.674 19.000 -0.071 0.000 0.846 76 A HN 0.390 nan 8.150 nan 0.000 0.486 77 N N -0.239 118.148 118.700 -0.522 0.000 2.721 77 N HA -0.120 4.619 4.740 -0.001 0.000 0.249 77 N C -0.679 174.064 175.510 -1.278 0.000 1.072 77 N CA 1.620 54.053 53.050 -1.027 0.000 0.710 77 N CB -1.598 36.578 38.487 -0.518 0.000 0.993 77 N HN 0.422 nan 8.380 nan 0.000 0.547 78 T N -0.568 113.338 114.554 -1.081 0.000 2.886 78 T HA 0.791 5.140 4.350 -0.001 0.000 0.292 78 T C -0.190 174.319 174.700 -0.319 0.000 1.012 78 T CA -0.169 61.572 62.100 -0.598 0.000 0.982 78 T CB 1.979 70.577 68.868 -0.449 0.000 1.018 78 T HN 0.297 nan 8.240 nan 0.000 0.451 79 A N 2.814 125.585 122.820 -0.081 0.000 2.324 79 A HA 0.857 5.176 4.320 -0.001 0.000 0.330 79 A C -1.568 176.062 177.584 0.077 0.000 1.165 79 A CA -0.601 51.572 52.037 0.226 0.000 0.813 79 A CB 0.694 19.963 19.000 0.449 0.000 1.197 79 A HN 0.818 nan 8.150 nan 0.000 0.484 80 Y N 0.997 121.524 120.300 0.379 0.000 2.485 80 Y HA 0.679 5.228 4.550 -0.001 0.000 0.345 80 Y C 0.145 176.020 175.900 -0.042 0.000 0.998 80 Y CA -0.763 57.441 58.100 0.173 0.000 1.059 80 Y CB 2.291 40.794 38.460 0.073 0.000 1.234 80 Y HN 0.631 nan 8.280 nan 0.000 0.461 81 M N 2.932 122.366 119.600 -0.277 0.000 2.386 81 M HA 0.403 4.882 4.480 -0.001 0.000 0.293 81 M C -1.947 174.109 176.300 -0.407 0.000 1.120 81 M CA -0.328 54.603 55.300 -0.616 0.000 0.909 81 M CB 2.322 33.969 32.600 -1.588 0.000 1.661 81 M HN 0.918 nan 8.290 nan 0.000 0.452 82 E N 3.753 123.736 120.200 -0.361 0.000 2.246 82 E HA 0.496 4.845 4.350 -0.001 0.000 0.266 82 E C -2.060 174.367 176.600 -0.287 0.000 0.880 82 E CA -0.720 55.515 56.400 -0.275 0.000 0.762 82 E CB 2.397 31.982 29.700 -0.191 0.000 1.180 82 E HN 0.624 nan 8.360 nan 0.000 0.416 83 L N 4.630 125.700 121.223 -0.254 0.000 2.325 83 L HA 0.542 4.881 4.340 -0.001 0.000 0.278 83 L C -0.531 176.256 176.870 -0.139 0.000 1.023 83 L CA -0.350 54.377 54.840 -0.188 0.000 0.811 83 L CB 1.264 43.209 42.059 -0.189 0.000 1.249 83 L HN 0.610 nan 8.230 nan 0.000 0.431 84 R N 1.473 121.912 120.500 -0.102 0.000 2.902 84 R HA 0.736 5.075 4.340 -0.001 0.000 0.258 84 R C -0.405 175.863 176.300 -0.054 0.000 1.071 84 R CA -0.208 55.843 56.100 -0.082 0.000 1.024 84 R CB 1.147 31.395 30.300 -0.087 0.000 1.184 84 R HN 0.566 nan 8.270 nan 0.000 0.492 85 S N 0.101 115.772 115.700 -0.048 0.000 3.706 85 S HA -0.119 4.350 4.470 -0.001 0.000 0.363 85 S C 0.255 174.844 174.600 -0.019 0.000 0.999 85 S CA 0.415 58.595 58.200 -0.034 0.000 1.143 85 S CB -1.757 61.421 63.200 -0.037 0.000 0.902 85 S HN 0.476 nan 8.310 nan 0.000 0.476 86 L N 1.327 122.539 121.223 -0.018 0.000 2.543 86 L HA 0.156 4.495 4.340 -0.001 0.000 0.285 86 L C 1.170 178.045 176.870 0.008 0.000 1.236 86 L CA 0.644 55.485 54.840 0.002 0.000 0.871 86 L CB 0.077 42.132 42.059 -0.006 0.000 1.121 86 L HN 0.554 nan 8.230 nan 0.000 0.501 87 R N 0.768 121.282 120.500 0.023 0.000 2.905 87 R HA 0.465 4.804 4.340 -0.001 0.000 0.260 87 R C 0.403 176.723 176.300 0.033 0.000 1.086 87 R CA -0.878 55.234 56.100 0.020 0.000 0.978 87 R CB 1.105 31.413 30.300 0.013 0.000 1.215 87 R HN 0.342 nan 8.270 nan 0.000 0.480 88 S N 0.300 116.016 115.700 0.027 0.000 2.387 88 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 88 S C 1.720 176.347 174.600 0.045 0.000 1.035 88 S CA 1.866 60.085 58.200 0.032 0.000 1.014 88 S CB -0.416 62.798 63.200 0.023 0.000 0.836 88 S HN 0.679 nan 8.310 nan 0.000 0.466 89 A N 0.831 123.677 122.820 0.045 0.000 2.248 89 A HA -0.031 4.288 4.320 -0.001 0.000 0.210 89 A C 1.184 178.822 177.584 0.090 0.000 1.174 89 A CA 0.779 52.849 52.037 0.054 0.000 0.750 89 A CB -0.180 18.844 19.000 0.041 0.000 0.780 89 A HN 0.328 nan 8.150 nan 0.000 0.478 90 D N -0.597 119.870 120.400 0.112 0.000 2.369 90 D HA 0.030 4.669 4.640 -0.001 0.000 0.211 90 D C -0.108 176.321 176.300 0.214 0.000 1.077 90 D CA 0.347 54.462 54.000 0.192 0.000 0.842 90 D CB 0.136 41.047 40.800 0.185 0.000 0.947 90 D HN 0.163 nan 8.370 nan 0.000 0.509 91 T N 1.805 116.436 114.554 0.129 0.000 2.765 91 T HA 0.374 4.723 4.350 -0.001 0.000 0.284 91 T C 0.215 174.959 174.700 0.073 0.000 0.946 91 T CA 0.128 62.293 62.100 0.108 0.000 1.185 91 T CB 0.498 69.403 68.868 0.062 0.000 0.887 91 T HN 0.123 nan 8.240 nan 0.000 0.532 92 A N 3.462 126.329 122.820 0.078 0.000 2.536 92 A HA 0.704 5.023 4.320 -0.001 0.000 0.293 92 A C -1.080 176.452 177.584 -0.087 0.000 1.119 92 A CA -0.791 51.189 52.037 -0.094 0.000 0.654 92 A CB 0.996 19.801 19.000 -0.325 0.000 1.291 92 A HN 0.517 nan 8.150 nan 0.000 0.439 93 V N 0.633 120.439 119.914 -0.180 0.000 2.439 93 V HA 0.442 4.562 4.120 -0.001 0.000 0.282 93 V C -1.237 174.623 176.094 -0.390 0.000 1.039 93 V CA -0.153 62.026 62.300 -0.203 0.000 0.913 93 V CB 0.769 32.455 31.823 -0.229 0.000 0.983 93 V HN 0.645 nan 8.190 nan 0.000 0.460 94 Y N 4.177 124.359 120.300 -0.196 0.000 2.342 94 Y HA 0.585 5.134 4.550 -0.001 0.000 0.338 94 Y C -0.317 175.547 175.900 -0.061 0.000 0.965 94 Y CA -0.503 57.586 58.100 -0.018 0.000 1.159 94 Y CB 1.029 39.533 38.460 0.074 0.000 1.157 94 Y HN 0.533 nan 8.280 nan 0.000 0.486 95 Y N 1.933 122.413 120.300 0.300 0.000 2.446 95 Y HA 0.547 5.096 4.550 -0.001 0.000 0.338 95 Y C 0.349 176.232 175.900 -0.029 0.000 1.055 95 Y CA -1.290 56.924 58.100 0.191 0.000 1.101 95 Y CB 1.224 39.840 38.460 0.260 0.000 1.221 95 Y HN 0.678 nan 8.280 nan 0.000 0.460 96 c N 0.673 119.159 118.600 -0.191 0.000 2.358 96 c HA 1.015 5.584 4.570 -0.001 0.000 0.354 96 c C -0.138 173.637 174.090 -0.525 0.000 1.183 96 c CA -0.779 55.073 56.329 -0.794 0.000 2.150 96 c CB 0.390 42.166 42.510 -1.224 0.000 2.361 96 c HN 1.033 nan 8.230 nan 0.000 0.535 97 A N 2.379 124.815 122.820 -0.640 0.000 2.517 97 A HA 0.759 5.078 4.320 -0.001 0.000 0.297 97 A C -0.731 176.559 177.584 -0.490 0.000 1.050 97 A CA -0.519 51.139 52.037 -0.632 0.000 0.694 97 A CB 1.081 19.400 19.000 -1.134 0.000 1.277 97 A HN 1.046 nan 8.150 nan 0.000 0.400 98 R N 1.654 121.910 120.500 -0.408 0.000 2.404 98 R HA 0.564 4.903 4.340 -0.001 0.000 0.291 98 R C 0.426 176.491 176.300 -0.391 0.000 1.025 98 R CA -0.209 55.654 56.100 -0.395 0.000 0.991 98 R CB 1.091 31.122 30.300 -0.447 0.000 1.053 98 R HN 0.961 nan 8.270 nan 0.000 0.479 99 V N 1.348 120.989 119.914 -0.455 0.000 3.503 99 V HA 0.444 4.563 4.120 -0.001 0.000 0.300 99 V C 0.729 176.601 176.094 -0.370 0.000 1.099 99 V CA -0.113 61.870 62.300 -0.529 0.000 1.117 99 V CB 0.380 31.714 31.823 -0.815 0.000 1.122 99 V HN 0.843 nan 8.190 nan 0.000 0.476 100 G N -0.006 108.430 108.800 -0.606 0.000 2.562 100 G HA2 0.440 4.399 3.960 -0.001 0.000 0.275 100 G HA3 0.440 4.399 3.960 -0.001 0.000 0.275 100 G C -0.369 174.478 174.900 -0.088 0.000 1.196 100 G CA -0.681 44.184 45.100 -0.392 0.000 0.908 100 G HN 0.936 nan 8.290 nan 0.000 0.524 101 E N -0.977 119.267 120.200 0.074 0.000 2.398 101 E HA 0.091 4.440 4.350 -0.001 0.000 0.263 101 E C -0.570 176.063 176.600 0.055 0.000 1.046 101 E CA -0.147 56.335 56.400 0.137 0.000 0.908 101 E CB 0.888 30.685 29.700 0.162 0.000 0.963 101 E HN 0.490 nan 8.360 nan 0.000 0.431 102 W N 2.618 123.843 121.300 -0.126 0.000 2.253 102 W HA 0.311 4.971 4.660 -0.001 0.000 0.322 102 W C 0.229 176.720 176.519 -0.047 0.000 1.342 102 W CA -0.349 56.927 57.345 -0.115 0.000 1.218 102 W CB 0.484 29.844 29.460 -0.167 0.000 1.205 102 W HN 0.441 nan 8.180 nan 0.000 0.551 103 G N 3.418 111.721 108.800 -0.827 0.000 2.451 103 G HA2 0.321 4.280 3.960 -0.001 0.000 0.303 103 G HA3 0.321 4.280 3.960 -0.001 0.000 0.303 103 G C 0.400 174.374 174.900 -1.544 0.000 1.166 103 G CA -0.108 44.490 45.100 -0.836 0.000 0.884 103 G HN 1.209 nan 8.290 nan 0.000 0.514 104 W N 0.210 120.972 121.300 -0.896 0.000 2.355 104 W HA 0.070 4.729 4.660 -0.001 0.000 0.309 104 W C 0.922 177.178 176.519 -0.439 0.000 1.206 104 W CA 1.367 58.296 57.345 -0.693 0.000 1.284 104 W CB -0.309 29.016 29.460 -0.225 0.000 1.145 104 W HN 0.518 nan 8.180 nan 0.000 0.502 105 D N 0.744 120.961 120.400 -0.305 0.000 2.622 105 D HA 0.316 4.955 4.640 -0.001 0.000 0.262 105 D C -1.680 174.516 176.300 -0.173 0.000 1.189 105 D CA -0.150 53.753 54.000 -0.162 0.000 0.985 105 D CB -0.620 40.125 40.800 -0.091 0.000 0.994 105 D HN 0.114 nan 8.370 nan 0.000 0.513 106 D N 0.184 120.456 120.400 -0.213 0.000 2.649 106 D HA 0.291 4.930 4.640 -0.001 0.000 0.249 106 D C -0.197 176.081 176.300 -0.037 0.000 1.112 106 D CA -0.410 53.487 54.000 -0.170 0.000 0.850 106 D CB 1.752 42.334 40.800 -0.364 0.000 1.399 106 D HN 0.006 nan 8.370 nan 0.000 0.503 107 S N 1.917 117.603 115.700 -0.022 0.000 2.624 107 S HA 0.469 4.938 4.470 -0.001 0.000 0.263 107 S C -2.336 172.248 174.600 -0.026 0.000 1.287 107 S CA -1.104 57.093 58.200 -0.007 0.000 0.990 107 S CB 0.402 63.598 63.200 -0.007 0.000 0.950 107 S HN 0.280 nan 8.310 nan 0.000 0.561 108 P HA 0.152 nan 4.420 nan 0.000 0.264 108 P C -0.558 176.625 177.300 -0.195 0.000 1.193 108 P CA 0.411 63.371 63.100 -0.234 0.000 0.763 108 P CB -0.166 31.398 31.700 -0.227 0.000 0.810 109 Y N 0.228 120.396 120.300 -0.220 0.000 4.943 109 Y HA -0.224 4.325 4.550 -0.002 0.000 0.258 109 Y C 1.344 177.228 175.900 -0.026 0.000 0.930 109 Y CA 0.744 58.650 58.100 -0.324 0.000 1.902 109 Y CB -2.726 35.526 38.460 -0.346 0.000 1.386 109 Y HN 0.369 nan 8.280 nan 0.000 0.558 110 D N 0.643 121.108 120.400 0.108 0.000 2.310 110 D HA -0.052 4.588 4.640 -0.001 0.000 0.212 110 D C 1.569 178.069 176.300 0.333 0.000 0.965 110 D CA 1.465 55.593 54.000 0.214 0.000 0.879 110 D CB -0.228 40.630 40.800 0.095 0.000 0.921 110 D HN 0.746 nan 8.370 nan 0.000 0.510 111 N N -0.467 118.321 118.700 0.147 0.000 2.235 111 N HA -0.115 4.624 4.740 -0.001 0.000 0.209 111 N C 0.217 175.486 175.510 -0.403 0.000 1.122 111 N CA -0.141 52.800 53.050 -0.182 0.000 0.845 111 N CB -0.466 37.928 38.487 -0.155 0.000 1.004 111 N HN 0.073 nan 8.380 nan 0.000 0.499 112 Y N 1.633 121.800 120.300 -0.221 0.000 2.627 112 Y HA 0.171 4.720 4.550 -0.002 0.000 0.339 112 Y C 0.102 175.898 175.900 -0.173 0.000 1.137 112 Y CA -1.629 56.397 58.100 -0.123 0.000 1.361 112 Y CB -1.182 37.386 38.460 0.181 0.000 1.180 112 Y HN 0.084 nan 8.280 nan 0.000 0.512 113 Y N -2.469 117.593 120.300 -0.397 0.000 2.289 113 Y HA 0.512 5.061 4.550 -0.001 0.000 0.332 113 Y C 0.126 175.848 175.900 -0.296 0.000 1.324 113 Y CA -1.876 55.828 58.100 -0.659 0.000 1.478 113 Y CB 0.381 38.261 38.460 -0.966 0.000 1.378 113 Y HN -0.134 nan 8.280 nan 0.000 0.558 114 M N 1.982 121.631 119.600 0.082 0.000 2.435 114 M HA 0.134 4.613 4.480 -0.001 0.000 0.344 114 M C 0.078 176.530 176.300 0.253 0.000 1.329 114 M CA -0.180 55.055 55.300 -0.108 0.000 1.320 114 M CB 0.102 32.363 32.600 -0.565 0.000 1.309 114 M HN 0.817 nan 8.290 nan 0.000 0.451 115 D N 1.708 122.161 120.400 0.089 0.000 2.183 115 D HA 0.043 4.682 4.640 -0.001 0.000 0.205 115 D C -0.428 175.950 176.300 0.131 0.000 0.962 115 D CA 0.857 54.974 54.000 0.194 0.000 0.849 115 D CB 0.748 41.584 40.800 0.062 0.000 0.978 115 D HN 0.323 nan 8.370 nan 0.000 0.488 116 V N 0.635 120.545 119.914 -0.006 0.000 2.686 116 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 116 V C -1.139 174.968 176.094 0.023 0.000 1.065 116 V CA -0.963 61.362 62.300 0.041 0.000 0.894 116 V CB 1.683 33.442 31.823 -0.107 0.000 1.004 116 V HN 0.037 nan 8.190 nan 0.000 0.424 117 W N 1.726 122.970 121.300 -0.093 0.000 2.639 117 W HA 0.773 5.432 4.660 -0.001 0.000 0.347 117 W C 0.721 177.223 176.519 -0.029 0.000 1.067 117 W CA -0.422 56.865 57.345 -0.096 0.000 1.218 117 W CB 1.616 30.981 29.460 -0.159 0.000 1.393 117 W HN 0.786 nan 8.180 nan 0.000 0.557 118 G N 0.946 109.886 108.800 0.233 0.000 2.580 118 G HA2 0.194 4.153 3.960 -0.001 0.000 0.278 118 G HA3 0.194 4.153 3.960 -0.001 0.000 0.278 118 G C 0.369 175.462 174.900 0.322 0.000 1.212 118 G CA -0.544 44.673 45.100 0.194 0.000 0.939 118 G HN 0.554 nan 8.290 nan 0.000 0.513 119 K N -0.467 120.068 120.400 0.225 0.000 2.366 119 K HA 0.210 4.529 4.320 -0.001 0.000 0.198 119 K C 1.135 177.869 176.600 0.223 0.000 1.044 119 K CA 0.867 57.300 56.287 0.243 0.000 0.973 119 K CB -0.059 32.531 32.500 0.150 0.000 0.767 119 K HN 0.951 nan 8.250 nan 0.000 0.475 120 G N 0.147 108.993 108.800 0.077 0.000 2.587 120 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 120 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 120 G C -0.832 174.010 174.900 -0.096 0.000 1.236 120 G CA -1.000 43.928 45.100 -0.287 0.000 0.820 120 G HN -0.011 nan 8.290 nan 0.000 0.645 121 T N 1.394 115.897 114.554 -0.084 0.000 2.881 121 T HA 0.645 4.994 4.350 -0.001 0.000 0.291 121 T C 0.117 174.845 174.700 0.046 0.000 0.990 121 T CA -0.192 61.922 62.100 0.023 0.000 0.976 121 T CB 1.652 70.570 68.868 0.083 0.000 0.970 121 T HN 0.770 nan 8.240 nan 0.000 0.438 122 T N 3.111 117.688 114.554 0.038 0.000 2.780 122 T HA 0.456 4.805 4.350 -0.001 0.000 0.294 122 T C 0.021 174.772 174.700 0.085 0.000 0.949 122 T CA -0.399 61.737 62.100 0.060 0.000 1.074 122 T CB 0.554 69.443 68.868 0.035 0.000 0.910 122 T HN 0.325 nan 8.240 nan 0.000 0.501 123 V N 5.616 125.618 119.914 0.145 0.000 2.409 123 V HA 0.420 4.540 4.120 -0.001 0.000 0.291 123 V C -0.235 175.918 176.094 0.099 0.000 1.020 123 V CA -0.920 61.443 62.300 0.105 0.000 0.848 123 V CB 1.396 33.269 31.823 0.084 0.000 0.990 123 V HN 0.730 nan 8.190 nan 0.000 0.430 124 I N 5.552 126.156 120.570 0.055 0.000 2.339 124 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 124 I C -0.058 176.081 176.117 0.035 0.000 0.994 124 I CA -0.572 60.756 61.300 0.046 0.000 1.191 124 I CB 1.720 39.739 38.000 0.031 0.000 1.343 124 I HN 0.254 nan 8.210 nan 0.000 0.458 125 V N 5.591 125.529 119.914 0.040 0.000 2.304 125 V HA 0.100 4.219 4.120 -0.001 0.000 0.262 125 V C 0.935 177.042 176.094 0.021 0.000 1.061 125 V CA -0.624 61.692 62.300 0.028 0.000 0.872 125 V CB 0.525 32.368 31.823 0.033 0.000 1.077 125 V HN 0.879 nan 8.190 nan 0.000 0.480 126 S N 3.911 119.620 115.700 0.014 0.000 2.962 126 S HA 0.391 4.861 4.470 -0.001 0.000 0.320 126 S C 0.313 174.919 174.600 0.009 0.000 1.186 126 S CA 0.453 58.659 58.200 0.011 0.000 1.180 126 S CB -0.275 62.929 63.200 0.008 0.000 1.491 126 S HN 1.696 nan 8.310 nan 0.000 0.556 143 E N 2.413 122.621 120.200 0.013 0.000 2.313 143 E HA 0.702 5.051 4.350 -0.001 0.000 0.272 143 E C -0.149 176.435 176.600 -0.028 0.000 1.038 143 E CA -0.626 55.754 56.400 -0.033 0.000 0.863 143 E CB 0.071 29.791 29.700 0.034 0.000 1.060 143 E HN 0.547 nan 8.360 nan 0.000 0.402 144 I N 1.232 121.747 120.570 -0.091 0.000 2.556 144 I HA 0.255 4.424 4.170 -0.001 0.000 0.284 144 I C -0.383 175.785 176.117 0.085 0.000 1.114 144 I CA -0.380 60.926 61.300 0.009 0.000 1.418 144 I CB 1.000 38.968 38.000 -0.054 0.000 1.394 144 I HN 0.269 nan 8.210 nan 0.000 0.552 145 V N 7.472 127.468 119.914 0.137 0.000 2.483 145 V HA 0.358 4.477 4.120 -0.001 0.000 0.297 145 V C 0.011 176.180 176.094 0.124 0.000 1.027 145 V CA -0.582 61.794 62.300 0.127 0.000 0.855 145 V CB 1.897 33.797 31.823 0.128 0.000 0.995 145 V HN 0.468 nan 8.190 nan 0.000 0.424 146 L N 3.987 125.281 121.223 0.119 0.000 2.292 146 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 146 L C 0.188 177.140 176.870 0.137 0.000 1.065 146 L CA -0.013 54.897 54.840 0.116 0.000 0.806 146 L CB 1.404 43.514 42.059 0.085 0.000 1.175 146 L HN 0.544 nan 8.230 nan 0.000 0.431 147 T N 2.799 117.435 114.554 0.137 0.000 2.847 147 T HA 0.319 4.668 4.350 -0.001 0.000 0.291 147 T C -0.338 174.457 174.700 0.158 0.000 0.998 147 T CA -0.581 61.603 62.100 0.141 0.000 0.967 147 T CB 1.405 70.345 68.868 0.119 0.000 0.954 147 T HN 0.498 nan 8.240 nan 0.000 0.441 148 Q N 1.477 121.382 119.800 0.176 0.000 2.227 148 Q HA 0.795 5.134 4.340 -0.001 0.000 0.245 148 Q C -0.597 175.515 176.000 0.186 0.000 0.926 148 Q CA -0.894 55.038 55.803 0.215 0.000 0.895 148 Q CB 1.782 30.671 28.738 0.253 0.000 1.230 148 Q HN 0.755 nan 8.270 nan 0.000 0.450 149 A N 2.167 125.106 122.820 0.198 0.000 2.547 149 A HA 0.689 5.008 4.320 -0.001 0.000 0.297 149 A C -2.740 174.912 177.584 0.114 0.000 1.056 149 A CA -1.288 50.831 52.037 0.136 0.000 0.688 149 A CB 1.325 20.386 19.000 0.102 0.000 1.282 149 A HN 0.432 nan 8.150 nan 0.000 0.400 150 P HA 0.391 nan 4.420 nan 0.000 0.284 150 P C 1.197 178.553 177.300 0.094 0.000 1.292 150 P CA 0.192 63.328 63.100 0.060 0.000 0.800 150 P CB 0.757 32.467 31.700 0.017 0.000 1.188 151 G N -0.747 108.104 108.800 0.084 0.000 2.432 151 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.219 151 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.219 151 G C -0.033 174.925 174.900 0.097 0.000 1.135 151 G CA 0.984 46.141 45.100 0.094 0.000 0.767 151 G HN 0.571 nan 8.290 nan 0.000 0.550 152 T N -0.880 113.717 114.554 0.072 0.000 2.894 152 T HA 0.591 4.940 4.350 -0.001 0.000 0.309 152 T C -1.371 173.348 174.700 0.031 0.000 1.208 152 T CA -0.512 61.630 62.100 0.070 0.000 1.016 152 T CB 2.496 71.400 68.868 0.059 0.000 1.192 152 T HN -0.032 nan 8.240 nan 0.000 0.491 153 L N 1.721 122.967 121.223 0.038 0.000 2.504 153 L HA 0.501 4.840 4.340 -0.001 0.000 0.265 153 L C -0.253 176.643 176.870 0.044 0.000 0.975 153 L CA -0.443 54.386 54.840 -0.018 0.000 0.864 153 L CB 1.847 43.831 42.059 -0.124 0.000 1.212 153 L HN 0.678 nan 8.230 nan 0.000 0.416 154 S N 5.024 120.741 115.700 0.029 0.000 2.835 154 S HA 0.492 4.961 4.470 -0.001 0.000 0.194 154 S C -0.023 174.613 174.600 0.060 0.000 1.364 154 S CA -0.503 57.727 58.200 0.049 0.000 1.167 154 S CB -0.442 62.770 63.200 0.019 0.000 1.223 154 S HN 0.404 nan 8.310 nan 0.000 0.512 155 L N 0.747 122.043 121.223 0.121 0.000 2.472 155 L HA 0.641 4.980 4.340 -0.001 0.000 0.256 155 L C 0.531 177.527 176.870 0.209 0.000 1.111 155 L CA -0.784 54.126 54.840 0.116 0.000 0.800 155 L CB 1.048 43.144 42.059 0.060 0.000 1.286 155 L HN 0.202 nan 8.230 nan 0.000 0.479 156 S N -0.978 114.817 115.700 0.159 0.000 2.568 156 S HA 0.481 4.951 4.470 -0.001 0.000 0.293 156 S C -2.533 172.167 174.600 0.166 0.000 1.089 156 S CA -1.109 57.205 58.200 0.189 0.000 0.945 156 S CB 2.087 65.337 63.200 0.083 0.000 1.077 156 S HN 0.289 nan 8.310 nan 0.000 0.485 157 P HA 0.049 nan 4.420 nan 0.000 0.263 157 P C 0.911 178.228 177.300 0.028 0.000 1.162 157 P CA 1.675 64.834 63.100 0.098 0.000 0.758 157 P CB 0.083 31.849 31.700 0.110 0.000 0.773 158 G N 1.608 110.397 108.800 -0.018 0.000 2.258 158 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.233 158 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.233 158 G C 0.203 175.072 174.900 -0.052 0.000 1.006 158 G CA -0.084 44.997 45.100 -0.032 0.000 0.620 158 G HN 0.559 nan 8.290 nan 0.000 0.511 159 E N -0.007 120.162 120.200 -0.052 0.000 2.385 159 E HA 0.577 4.926 4.350 -0.001 0.000 0.254 159 E C 0.451 176.985 176.600 -0.110 0.000 1.228 159 E CA -0.740 55.619 56.400 -0.068 0.000 0.956 159 E CB 0.778 30.449 29.700 -0.049 0.000 1.116 159 E HN 0.316 nan 8.360 nan 0.000 0.507 160 R N -0.078 120.353 120.500 -0.116 0.000 2.407 160 R HA 0.535 4.874 4.340 -0.001 0.000 0.303 160 R C -1.487 174.702 176.300 -0.186 0.000 0.981 160 R CA -0.218 55.792 56.100 -0.150 0.000 0.905 160 R CB 1.121 31.344 30.300 -0.128 0.000 1.099 160 R HN 0.506 nan 8.270 nan 0.000 0.459 161 A N 2.737 125.411 122.820 -0.242 0.000 2.342 161 A HA 0.594 4.913 4.320 -0.001 0.000 0.323 161 A C -1.053 176.290 177.584 -0.401 0.000 1.125 161 A CA -0.561 51.262 52.037 -0.357 0.000 0.785 161 A CB 1.949 20.717 19.000 -0.385 0.000 1.221 161 A HN 0.676 nan 8.150 nan 0.000 0.463 162 T N 2.205 116.446 114.554 -0.521 0.000 2.881 162 T HA 0.556 4.905 4.350 -0.001 0.000 0.291 162 T C -1.177 173.239 174.700 -0.473 0.000 0.990 162 T CA 0.047 61.928 62.100 -0.365 0.000 0.976 162 T CB 0.242 68.988 68.868 -0.204 0.000 0.970 162 T HN 0.363 nan 8.240 nan 0.000 0.438 163 F N 1.606 121.444 119.950 -0.187 0.000 2.427 163 F HA 0.571 5.097 4.527 -0.001 0.000 0.346 163 F C 0.890 176.735 175.800 0.076 0.000 1.120 163 F CA -0.780 57.176 58.000 -0.073 0.000 1.033 163 F CB 1.658 40.555 39.000 -0.172 0.000 1.126 163 F HN 0.360 nan 8.300 nan 0.000 0.462 164 S N 1.992 117.888 115.700 0.328 0.000 2.525 164 S HA 0.556 5.025 4.470 -0.001 0.000 0.290 164 S C -1.079 173.792 174.600 0.452 0.000 1.152 164 S CA -0.666 57.731 58.200 0.328 0.000 1.072 164 S CB 1.635 64.942 63.200 0.177 0.000 1.027 164 S HN 0.780 nan 8.310 nan 0.000 0.500 165 c N 4.127 123.001 118.600 0.457 0.000 2.446 165 c HA 0.654 5.223 4.570 -0.001 0.000 0.329 165 c C -0.524 173.748 174.090 0.304 0.000 1.166 165 c CA -0.664 55.872 56.329 0.345 0.000 1.341 165 c CB 0.312 42.962 42.510 0.233 0.000 1.970 165 c HN 1.014 nan 8.230 nan 0.000 0.452 166 R N 4.324 124.955 120.500 0.218 0.000 2.337 166 R HA 0.516 4.855 4.340 -0.001 0.000 0.319 166 R C -0.317 176.087 176.300 0.174 0.000 0.954 166 R CA 0.080 56.288 56.100 0.181 0.000 0.840 166 R CB 1.459 31.833 30.300 0.124 0.000 1.164 166 R HN 0.814 nan 8.270 nan 0.000 0.472 167 S N 1.335 117.164 115.700 0.216 0.000 2.586 167 S HA 0.066 4.535 4.470 -0.001 0.000 0.274 167 S C 1.321 176.006 174.600 0.142 0.000 1.281 167 S CA -0.295 58.018 58.200 0.189 0.000 1.035 167 S CB 1.358 64.706 63.200 0.246 0.000 0.962 167 S HN 0.740 nan 8.310 nan 0.000 0.512 168 S N 2.874 118.660 115.700 0.143 0.000 2.461 168 S HA 0.094 4.563 4.470 -0.001 0.000 0.228 168 S C 0.384 174.965 174.600 -0.031 0.000 1.005 168 S CA 0.483 58.727 58.200 0.074 0.000 0.942 168 S CB -0.413 62.850 63.200 0.105 0.000 0.776 168 S HN 0.819 nan 8.310 nan 0.000 0.514 169 H N 0.713 119.814 119.070 0.052 0.000 2.676 169 H HA 0.664 5.219 4.556 -0.001 0.000 0.352 169 H C -0.354 175.011 175.328 0.063 0.000 1.193 169 H CA -0.559 55.514 56.048 0.042 0.000 1.243 169 H CB 1.436 31.211 29.762 0.022 0.000 1.751 169 H HN 0.063 nan 8.280 nan 0.000 0.567 170 S N 1.332 117.136 115.700 0.173 0.000 2.565 170 S HA 0.227 4.696 4.470 -0.001 0.000 0.276 170 S C 0.032 174.715 174.600 0.138 0.000 1.326 170 S CA -0.481 57.801 58.200 0.136 0.000 1.045 170 S CB 0.183 63.432 63.200 0.082 0.000 0.918 170 S HN 0.322 nan 8.310 nan 0.000 0.505 171 I N 3.752 124.428 120.570 0.177 0.000 2.523 171 I HA 0.260 4.429 4.170 -0.001 0.000 0.281 171 I C 0.972 177.141 176.117 0.086 0.000 1.126 171 I CA 0.036 61.394 61.300 0.097 0.000 1.187 171 I CB 0.054 38.083 38.000 0.049 0.000 1.478 171 I HN 0.617 nan 8.210 nan 0.000 0.522 172 R N 1.324 121.849 120.500 0.043 0.000 2.319 172 R HA 0.023 4.362 4.340 -0.001 0.000 0.204 172 R C 1.531 177.831 176.300 -0.001 0.000 0.954 172 R CA 0.394 56.514 56.100 0.034 0.000 1.066 172 R CB 0.230 30.545 30.300 0.025 0.000 0.991 172 R HN 0.556 nan 8.270 nan 0.000 0.486 173 S N -0.220 115.455 115.700 -0.041 0.000 2.517 173 S HA 0.084 4.554 4.470 -0.001 0.000 0.214 173 S C 0.759 175.306 174.600 -0.089 0.000 0.991 173 S CA -0.417 57.736 58.200 -0.078 0.000 0.906 173 S CB 0.227 63.345 63.200 -0.136 0.000 0.789 173 S HN 0.262 nan 8.310 nan 0.000 0.513 174 R N 0.825 121.281 120.500 -0.073 0.000 3.770 174 R HA -0.123 4.216 4.340 -0.001 0.000 0.305 174 R C -0.816 175.376 176.300 -0.179 0.000 1.184 174 R CA 0.589 56.651 56.100 -0.064 0.000 0.823 174 R CB -1.599 28.706 30.300 0.008 0.000 1.285 174 R HN 0.481 nan 8.270 nan 0.000 0.499 175 R N 1.052 121.327 120.500 -0.375 0.000 3.235 175 R HA 0.233 4.572 4.340 -0.001 0.000 0.232 175 R C -0.420 175.448 176.300 -0.720 0.000 1.475 175 R CA -0.072 55.538 56.100 -0.817 0.000 1.405 175 R CB 0.791 30.357 30.300 -1.223 0.000 1.266 175 R HN -0.113 nan 8.270 nan 0.000 0.650 176 V N 1.151 120.880 119.914 -0.308 0.000 2.604 176 V HA 0.706 4.825 4.120 -0.001 0.000 0.305 176 V C -0.172 175.928 176.094 0.009 0.000 1.043 176 V CA -0.857 61.279 62.300 -0.273 0.000 0.888 176 V CB 1.849 33.302 31.823 -0.617 0.000 0.995 176 V HN 0.642 nan 8.190 nan 0.000 0.429 177 A N 3.558 126.334 122.820 -0.074 0.000 2.469 177 A HA 0.940 5.260 4.320 -0.001 0.000 0.299 177 A C -2.026 175.313 177.584 -0.409 0.000 1.098 177 A CA -0.585 51.353 52.037 -0.164 0.000 0.737 177 A CB 1.422 20.295 19.000 -0.211 0.000 1.312 177 A HN 0.776 nan 8.150 nan 0.000 0.414 178 W N -0.130 120.938 121.300 -0.386 0.000 2.785 178 W HA 0.682 5.342 4.660 -0.001 0.000 0.333 178 W C -1.253 174.970 176.519 -0.494 0.000 1.062 178 W CA 0.027 57.220 57.345 -0.254 0.000 1.233 178 W CB 1.599 30.992 29.460 -0.110 0.000 1.413 178 W HN 0.612 nan 8.180 nan 0.000 0.489 179 Y N 1.041 121.486 120.300 0.241 0.000 2.499 179 Y HA 0.398 4.947 4.550 -0.001 0.000 0.347 179 Y C -0.112 175.780 175.900 -0.013 0.000 0.987 179 Y CA -1.349 56.770 58.100 0.032 0.000 1.044 179 Y CB 2.234 40.617 38.460 -0.130 0.000 1.245 179 Y HN 0.288 nan 8.280 nan 0.000 0.461 180 Q N 2.993 122.759 119.800 -0.058 0.000 2.333 180 Q HA 0.298 4.638 4.340 -0.001 0.000 0.268 180 Q C -1.790 174.111 176.000 -0.165 0.000 1.007 180 Q CA -0.545 55.050 55.803 -0.347 0.000 0.810 180 Q CB 1.114 29.625 28.738 -0.379 0.000 1.264 180 Q HN 0.912 nan 8.270 nan 0.000 0.452 181 H N 3.681 122.615 119.070 -0.226 0.000 2.547 181 H HA 0.395 4.950 4.556 -0.001 0.000 0.342 181 H C -1.112 174.175 175.328 -0.067 0.000 1.048 181 H CA -0.823 55.161 56.048 -0.108 0.000 1.204 181 H CB 1.184 30.989 29.762 0.073 0.000 1.493 181 H HN 0.500 nan 8.280 nan 0.000 0.511 182 K N 6.567 126.921 120.400 -0.078 0.000 2.367 182 K HA 0.271 4.590 4.320 -0.001 0.000 0.263 182 K C -2.697 173.692 176.600 -0.351 0.000 1.000 182 K CA -2.042 54.143 56.287 -0.169 0.000 0.891 182 K CB 1.604 34.082 32.500 -0.037 0.000 1.117 182 K HN 0.411 nan 8.250 nan 0.000 0.443 183 P HA -0.171 nan 4.420 nan 0.000 0.259 183 P C 0.679 177.910 177.300 -0.115 0.000 1.155 183 P CA 1.356 64.259 63.100 -0.329 0.000 0.759 183 P CB 0.298 31.907 31.700 -0.152 0.000 0.753 184 G N 1.715 110.514 108.800 -0.001 0.000 2.176 184 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 184 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 184 G C -0.151 174.817 174.900 0.113 0.000 1.024 184 G CA -0.251 44.898 45.100 0.081 0.000 0.755 184 G HN 0.598 nan 8.290 nan 0.000 0.507 185 Q N -1.197 118.709 119.800 0.177 0.000 2.456 185 Q HA 0.690 5.029 4.340 -0.001 0.000 0.284 185 Q C 0.014 176.179 176.000 0.275 0.000 1.061 185 Q CA -0.530 55.379 55.803 0.177 0.000 0.799 185 Q CB 2.056 30.859 28.738 0.107 0.000 1.445 185 Q HN 0.877 nan 8.270 nan 0.000 0.411 186 A N 2.333 125.257 122.820 0.173 0.000 2.488 186 A HA 0.375 4.694 4.320 -0.001 0.000 0.249 186 A C -2.229 175.274 177.584 -0.135 0.000 1.083 186 A CA -0.776 51.323 52.037 0.103 0.000 0.768 186 A CB -0.548 18.532 19.000 0.134 0.000 1.017 186 A HN 0.291 nan 8.150 nan 0.000 0.496 187 P HA 0.111 nan 4.420 nan 0.000 0.267 187 P C -0.231 176.648 177.300 -0.701 0.000 1.195 187 P CA 0.348 62.842 63.100 -1.010 0.000 0.773 187 P CB 0.355 30.664 31.700 -2.319 0.000 0.837 188 R N 2.229 122.491 120.500 -0.398 0.000 2.561 188 R HA 0.489 4.828 4.340 -0.001 0.000 0.297 188 R C -1.047 175.232 176.300 -0.036 0.000 0.969 188 R CA -1.054 54.953 56.100 -0.155 0.000 0.879 188 R CB 0.683 30.915 30.300 -0.114 0.000 1.178 188 R HN 0.317 nan 8.270 nan 0.000 0.445 189 L N 4.881 126.146 121.223 0.069 0.000 2.410 189 L HA 0.150 4.489 4.340 -0.001 0.000 0.273 189 L C -0.319 176.458 176.870 -0.155 0.000 1.152 189 L CA 0.583 55.400 54.840 -0.038 0.000 0.855 189 L CB 1.500 43.584 42.059 0.042 0.000 1.129 189 L HN 0.684 nan 8.230 nan 0.000 0.463 190 V N 5.165 124.939 119.914 -0.234 0.000 2.996 190 V HA 0.317 4.436 4.120 -0.001 0.000 0.235 190 V C 0.236 176.219 176.094 -0.186 0.000 1.205 190 V CA 0.226 62.390 62.300 -0.226 0.000 1.225 190 V CB 0.716 32.424 31.823 -0.192 0.000 0.995 190 V HN 0.583 nan 8.190 nan 0.000 0.484 191 I N 0.736 121.218 120.570 -0.147 0.000 2.686 191 I HA 0.470 4.640 4.170 -0.001 0.000 0.295 191 I C -0.910 175.103 176.117 -0.173 0.000 1.114 191 I CA -0.361 60.864 61.300 -0.125 0.000 1.038 191 I CB 1.591 39.628 38.000 0.061 0.000 1.238 191 I HN 0.563 nan 8.210 nan 0.000 0.420 192 H N 1.201 120.115 119.070 -0.260 0.000 2.895 192 H HA 0.681 5.236 4.556 -0.001 0.000 0.373 192 H C 0.412 175.684 175.328 -0.094 0.000 1.174 192 H CA -0.440 55.407 56.048 -0.336 0.000 1.144 192 H CB 1.689 30.849 29.762 -1.003 0.000 1.793 192 H HN 0.819 nan 8.280 nan 0.000 0.551 193 G N 0.597 109.532 108.800 0.226 0.000 2.273 193 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.280 193 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.280 193 G C 0.713 175.637 174.900 0.040 0.000 1.047 193 G CA 0.704 45.896 45.100 0.153 0.000 0.869 193 G HN 1.513 nan 8.290 nan 0.000 0.502 194 V N -2.078 117.868 119.914 0.053 0.000 0.473 194 V HA -0.418 3.701 4.120 -0.001 0.000 0.092 194 V C 2.495 178.651 176.094 0.104 0.000 2.433 194 V CA 3.753 66.124 62.300 0.119 0.000 3.661 194 V CB -1.834 30.080 31.823 0.153 0.000 0.941 194 V HN 2.122 nan 8.190 nan 0.000 0.987 195 S N -2.071 113.631 115.700 0.003 0.000 2.631 195 S HA 0.232 4.701 4.470 -0.001 0.000 0.246 195 S C 0.303 174.827 174.600 -0.127 0.000 1.068 195 S CA 0.186 58.365 58.200 -0.034 0.000 0.995 195 S CB 0.195 63.388 63.200 -0.012 0.000 0.944 195 S HN 0.626 nan 8.310 nan 0.000 0.529 196 N N 3.073 121.628 118.700 -0.241 0.000 2.468 196 N HA 0.130 4.869 4.740 -0.001 0.000 0.265 196 N C -0.379 174.859 175.510 -0.453 0.000 1.199 196 N CA 0.200 53.013 53.050 -0.394 0.000 0.928 196 N CB 0.759 38.893 38.487 -0.589 0.000 1.059 196 N HN 0.432 nan 8.380 nan 0.000 0.467 197 R N 1.633 121.973 120.500 -0.268 0.000 2.254 197 R HA 0.391 4.731 4.340 -0.001 0.000 0.318 197 R C -0.157 176.049 176.300 -0.157 0.000 1.031 197 R CA -0.563 55.426 56.100 -0.185 0.000 0.905 197 R CB 0.549 30.791 30.300 -0.096 0.000 1.050 197 R HN 0.596 nan 8.270 nan 0.000 0.456 198 A N 3.224 125.967 122.820 -0.129 0.000 2.386 198 A HA 0.207 4.527 4.320 -0.001 0.000 0.246 198 A C -0.177 177.389 177.584 -0.030 0.000 1.089 198 A CA -0.263 51.759 52.037 -0.025 0.000 0.790 198 A CB 0.386 19.366 19.000 -0.033 0.000 1.042 198 A HN 0.847 nan 8.150 nan 0.000 0.497 199 S N -0.195 115.508 115.700 0.004 0.000 2.560 199 S HA 0.421 4.890 4.470 -0.001 0.000 0.284 199 S C 1.334 175.919 174.600 -0.025 0.000 1.327 199 S CA 0.587 58.784 58.200 -0.004 0.000 1.055 199 S CB 0.600 63.806 63.200 0.010 0.000 0.868 199 S HN 2.221 nan 8.310 nan 0.000 0.506 200 G N 1.505 110.291 108.800 -0.023 0.000 2.155 200 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.257 200 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.257 200 G C -0.029 174.842 174.900 -0.049 0.000 0.983 200 G CA -0.277 44.808 45.100 -0.026 0.000 0.676 200 G HN 0.575 nan 8.290 nan 0.000 0.528 201 I N 1.612 122.141 120.570 -0.069 0.000 2.315 201 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 201 I C 1.187 177.291 176.117 -0.022 0.000 1.006 201 I CA -0.724 60.504 61.300 -0.120 0.000 1.265 201 I CB 0.976 38.859 38.000 -0.194 0.000 1.387 201 I HN 0.200 nan 8.210 nan 0.000 0.475 202 S N 4.527 120.262 115.700 0.058 0.000 2.560 202 S HA -0.046 4.423 4.470 -0.001 0.000 0.276 202 S C 1.249 175.938 174.600 0.149 0.000 1.350 202 S CA -0.152 58.127 58.200 0.132 0.000 1.024 202 S CB 0.433 63.754 63.200 0.201 0.000 0.864 202 S HN 0.675 nan 8.310 nan 0.000 0.536 203 D N 2.613 123.061 120.400 0.079 0.000 2.363 203 D HA -0.055 4.584 4.640 -0.001 0.000 0.226 203 D C 1.438 177.755 176.300 0.028 0.000 1.020 203 D CA 0.352 54.380 54.000 0.046 0.000 0.892 203 D CB -0.237 40.570 40.800 0.012 0.000 0.900 203 D HN 0.566 nan 8.370 nan 0.000 0.531 204 R N -0.526 119.994 120.500 0.034 0.000 2.189 204 R HA 0.050 4.390 4.340 -0.001 0.000 0.223 204 R C 0.193 176.370 176.300 -0.206 0.000 1.092 204 R CA 0.404 56.441 56.100 -0.104 0.000 0.989 204 R CB -0.167 30.035 30.300 -0.164 0.000 0.876 204 R HN 0.141 nan 8.270 nan 0.000 0.457 205 F N 0.783 120.680 119.950 -0.088 0.000 2.404 205 F HA 0.197 4.723 4.527 -0.001 0.000 0.345 205 F C 0.606 176.329 175.800 -0.127 0.000 1.110 205 F CA -0.283 57.646 58.000 -0.119 0.000 1.130 205 F CB 1.533 40.468 39.000 -0.108 0.000 1.129 205 F HN -0.113 nan 8.300 nan 0.000 0.500 206 S N 1.564 117.256 115.700 -0.013 0.000 2.570 206 S HA 0.915 5.384 4.470 -0.001 0.000 0.270 206 S C -0.807 173.722 174.600 -0.119 0.000 1.149 206 S CA -0.746 57.422 58.200 -0.053 0.000 0.837 206 S CB 1.697 64.861 63.200 -0.060 0.000 1.124 206 S HN 0.938 nan 8.310 nan 0.000 0.465 207 G N 0.094 108.836 108.800 -0.097 0.000 2.574 207 G HA2 0.824 4.783 3.960 -0.001 0.000 0.299 207 G HA3 0.824 4.783 3.960 -0.001 0.000 0.299 207 G C -0.686 174.221 174.900 0.012 0.000 1.298 207 G CA -0.312 44.733 45.100 -0.091 0.000 0.952 207 G HN 1.835 nan 8.290 nan 0.000 0.477 208 S N -1.176 114.578 115.700 0.090 0.000 2.661 208 S HA 0.942 5.411 4.470 -0.001 0.000 0.268 208 S C -0.075 174.642 174.600 0.195 0.000 1.162 208 S CA 0.490 58.756 58.200 0.110 0.000 0.817 208 S CB 1.419 64.639 63.200 0.034 0.000 1.141 208 S HN 2.730 nan 8.310 nan 0.000 0.477 209 G N 0.003 108.869 108.800 0.110 0.000 2.331 209 G HA2 0.495 4.454 3.960 -0.001 0.000 0.402 209 G HA3 0.495 4.454 3.960 -0.001 0.000 0.402 209 G C -0.570 174.275 174.900 -0.091 0.000 1.275 209 G CA 0.399 45.476 45.100 -0.038 0.000 1.003 209 G HN 2.550 nan 8.290 nan 0.000 0.500 210 S N -2.074 113.351 115.700 -0.458 0.000 2.597 210 S HA 0.793 5.262 4.470 -0.001 0.000 0.274 210 S C 1.241 175.602 174.600 -0.398 0.000 1.132 210 S CA 0.742 58.794 58.200 -0.247 0.000 0.835 210 S CB 1.137 64.292 63.200 -0.075 0.000 1.092 210 S HN 3.027 nan 8.310 nan 0.000 0.457 211 G N 1.567 110.325 108.800 -0.070 0.000 5.218 211 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.342 211 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.342 211 G C 0.801 175.720 174.900 0.031 0.000 1.391 211 G CA 1.459 46.556 45.100 -0.005 0.000 1.096 211 G HN 1.793 nan 8.290 nan 0.000 0.831 212 T N 0.370 114.808 114.554 -0.193 0.000 3.130 212 T HA 0.319 4.669 4.350 -0.001 0.000 0.288 212 T C -0.618 173.996 174.700 -0.143 0.000 0.936 212 T CA 0.470 62.553 62.100 -0.028 0.000 0.897 212 T CB 0.464 69.331 68.868 -0.002 0.000 1.178 212 T HN 0.476 nan 8.240 nan 0.000 0.543 213 D N 0.740 120.800 120.400 -0.566 0.000 2.696 213 D HA 0.457 5.096 4.640 -0.001 0.000 0.251 213 D C -1.435 174.466 176.300 -0.665 0.000 1.188 213 D CA -0.188 53.588 54.000 -0.372 0.000 0.876 213 D CB 1.599 42.295 40.800 -0.173 0.000 1.334 213 D HN 0.147 nan 8.370 nan 0.000 0.540 214 F N 0.495 120.547 119.950 0.170 0.000 2.565 214 F HA 0.432 4.958 4.527 -0.001 0.000 0.313 214 F C 0.716 176.740 175.800 0.374 0.000 1.091 214 F CA -0.771 57.383 58.000 0.256 0.000 0.915 214 F CB 2.300 41.469 39.000 0.283 0.000 1.208 214 F HN 0.005 nan 8.300 nan 0.000 0.453 215 T N 0.714 115.522 114.554 0.423 0.000 2.893 215 T HA 0.760 5.109 4.350 -0.001 0.000 0.291 215 T C -1.607 173.001 174.700 -0.153 0.000 1.028 215 T CA -0.765 61.447 62.100 0.188 0.000 0.995 215 T CB 1.841 70.742 68.868 0.056 0.000 1.051 215 T HN 0.572 nan 8.240 nan 0.000 0.470 216 L N 1.694 122.554 121.223 -0.604 0.000 2.334 216 L HA 0.831 5.170 4.340 -0.001 0.000 0.276 216 L C -0.516 176.172 176.870 -0.305 0.000 1.014 216 L CA 0.063 54.389 54.840 -0.856 0.000 0.815 216 L CB 2.188 43.184 42.059 -1.771 0.000 1.268 216 L HN 0.977 nan 8.230 nan 0.000 0.428 217 T N 5.775 120.178 114.554 -0.252 0.000 2.886 217 T HA 0.607 4.956 4.350 -0.001 0.000 0.292 217 T C -0.660 173.883 174.700 -0.262 0.000 1.012 217 T CA -0.217 61.772 62.100 -0.186 0.000 0.982 217 T CB 0.979 69.753 68.868 -0.157 0.000 1.018 217 T HN 0.442 nan 8.240 nan 0.000 0.451 218 I N 3.727 124.110 120.570 -0.312 0.000 2.354 218 I HA 0.206 4.375 4.170 -0.001 0.000 0.286 218 I C 1.918 177.847 176.117 -0.314 0.000 1.007 218 I CA -0.652 60.361 61.300 -0.478 0.000 1.167 218 I CB 1.706 39.355 38.000 -0.586 0.000 1.320 218 I HN 0.795 nan 8.210 nan 0.000 0.458 219 T N 3.434 117.831 114.554 -0.261 0.000 2.708 219 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 219 T C 0.806 175.408 174.700 -0.163 0.000 1.037 219 T CA 0.866 62.860 62.100 -0.177 0.000 1.146 219 T CB -0.111 68.677 68.868 -0.133 0.000 0.865 219 T HN 0.685 nan 8.240 nan 0.000 0.435 220 R N 0.166 120.559 120.500 -0.178 0.000 2.574 220 R HA 0.706 5.045 4.340 -0.001 0.000 0.288 220 R C -1.750 174.437 176.300 -0.188 0.000 1.004 220 R CA -0.958 55.050 56.100 -0.153 0.000 0.895 220 R CB 1.905 32.144 30.300 -0.101 0.000 1.191 220 R HN 0.003 nan 8.270 nan 0.000 0.444 221 V N 2.954 122.753 119.914 -0.190 0.000 2.583 221 V HA 0.144 4.264 4.120 -0.001 0.000 0.287 221 V C 0.266 176.254 176.094 -0.176 0.000 1.051 221 V CA -0.202 61.952 62.300 -0.245 0.000 1.010 221 V CB 1.169 32.811 31.823 -0.302 0.000 0.988 221 V HN 0.706 nan 8.190 nan 0.000 0.478 222 E N 5.734 125.828 120.200 -0.177 0.000 2.227 222 E HA 0.347 4.696 4.350 -0.001 0.000 0.268 222 E C -1.913 174.633 176.600 -0.090 0.000 0.990 222 E CA -2.330 54.025 56.400 -0.075 0.000 0.856 222 E CB 1.076 30.767 29.700 -0.015 0.000 1.159 222 E HN 0.282 nan 8.360 nan 0.000 0.401 223 P HA -0.140 nan 4.420 nan 0.000 0.225 223 P C 0.966 178.435 177.300 0.281 0.000 1.148 223 P CA 1.129 64.423 63.100 0.324 0.000 0.779 223 P CB 0.257 32.112 31.700 0.258 0.000 0.780 224 E N -0.798 119.479 120.200 0.129 0.000 2.435 224 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 224 E C 0.500 177.175 176.600 0.125 0.000 1.029 224 E CA 0.672 57.150 56.400 0.130 0.000 0.865 224 E CB -0.563 29.196 29.700 0.099 0.000 0.833 224 E HN 0.177 nan 8.360 nan 0.000 0.510 225 D N 0.442 120.857 120.400 0.026 0.000 2.340 225 D HA 0.081 4.720 4.640 -0.001 0.000 0.220 225 D C -0.546 175.783 176.300 0.049 0.000 1.039 225 D CA 0.099 54.136 54.000 0.062 0.000 0.866 225 D CB -0.155 40.594 40.800 -0.085 0.000 0.913 225 D HN 0.146 nan 8.370 nan 0.000 0.523 226 F N 1.074 121.141 119.950 0.196 0.000 2.438 226 F HA 0.444 4.970 4.527 -0.002 0.000 0.360 226 F C 0.913 176.803 175.800 0.149 0.000 1.118 226 F CA -0.295 57.816 58.000 0.184 0.000 1.164 226 F CB 0.793 39.859 39.000 0.111 0.000 1.131 226 F HN -0.169 nan 8.300 nan 0.000 0.527 227 A N 3.166 126.187 122.820 0.335 0.000 2.457 227 A HA 0.678 4.997 4.320 -0.001 0.000 0.305 227 A C -1.887 175.734 177.584 0.062 0.000 1.110 227 A CA -0.855 51.240 52.037 0.097 0.000 0.616 227 A CB 0.736 19.677 19.000 -0.098 0.000 1.371 227 A HN 0.516 nan 8.150 nan 0.000 0.525 228 L N 0.397 121.557 121.223 -0.106 0.000 2.325 228 L HA 0.606 4.945 4.340 -0.001 0.000 0.279 228 L C -1.405 175.246 176.870 -0.365 0.000 1.054 228 L CA -0.418 54.360 54.840 -0.102 0.000 0.804 228 L CB 1.211 43.247 42.059 -0.038 0.000 1.200 228 L HN 0.711 nan 8.230 nan 0.000 0.436 229 Y N 1.799 122.016 120.300 -0.138 0.000 2.425 229 Y HA 0.497 5.046 4.550 -0.001 0.000 0.344 229 Y C -0.940 174.877 175.900 -0.138 0.000 0.969 229 Y CA -0.582 57.466 58.100 -0.087 0.000 1.052 229 Y CB 1.697 39.967 38.460 -0.317 0.000 1.215 229 Y HN 0.288 nan 8.280 nan 0.000 0.451 230 Y N 1.467 121.988 120.300 0.368 0.000 2.477 230 Y HA 0.550 5.099 4.550 -0.001 0.000 0.347 230 Y C -0.051 175.936 175.900 0.145 0.000 0.981 230 Y CA -1.377 56.906 58.100 0.306 0.000 1.033 230 Y CB 1.517 40.181 38.460 0.340 0.000 1.245 230 Y HN 0.764 nan 8.280 nan 0.000 0.455 231 c N 1.412 120.008 118.600 -0.007 0.000 2.351 231 c HA 0.810 5.379 4.570 -0.001 0.000 0.359 231 c C -0.543 173.430 174.090 -0.194 0.000 1.193 231 c CA -0.591 55.405 56.329 -0.555 0.000 2.270 231 c CB 1.281 43.105 42.510 -1.144 0.000 2.369 231 c HN 0.897 nan 8.230 nan 0.000 0.553 232 Q N 0.935 120.553 119.800 -0.304 0.000 2.345 232 Q HA 0.615 4.954 4.340 -0.001 0.000 0.275 232 Q C -1.892 173.971 176.000 -0.229 0.000 1.063 232 Q CA -0.446 55.192 55.803 -0.276 0.000 0.819 232 Q CB 2.577 31.151 28.738 -0.273 0.000 1.356 232 Q HN 0.789 nan 8.270 nan 0.000 0.418 233 V N 5.017 124.792 119.914 -0.231 0.000 2.370 233 V HA 0.392 4.511 4.120 -0.001 0.000 0.283 233 V C -0.814 175.163 176.094 -0.195 0.000 1.023 233 V CA -0.394 61.763 62.300 -0.239 0.000 0.857 233 V CB 0.393 32.063 31.823 -0.255 0.000 0.985 233 V HN 0.669 nan 8.190 nan 0.000 0.443 234 Y N 3.304 123.445 120.300 -0.266 0.000 2.602 234 Y HA 1.038 5.587 4.550 -0.002 0.000 0.330 234 Y C 0.432 176.072 175.900 -0.432 0.000 1.114 234 Y CA -0.379 57.521 58.100 -0.333 0.000 1.182 234 Y CB 1.950 40.416 38.460 0.010 0.000 1.305 234 Y HN 0.723 nan 8.280 nan 0.000 0.502 235 G N -0.727 107.737 108.800 -0.559 0.000 2.510 235 G HA2 0.426 4.385 3.960 -0.001 0.000 0.277 235 G HA3 0.426 4.385 3.960 -0.001 0.000 0.277 235 G C -0.362 174.272 174.900 -0.444 0.000 1.223 235 G CA -0.449 44.368 45.100 -0.471 0.000 0.887 235 G HN 0.991 nan 8.290 nan 0.000 0.485 236 A N -0.900 121.566 122.820 -0.589 0.000 1.997 236 A HA 0.456 4.775 4.320 -0.001 0.000 0.212 236 A C 1.881 179.383 177.584 -0.136 0.000 1.178 236 A CA 2.385 53.926 52.037 -0.826 0.000 0.698 236 A CB -0.167 17.847 19.000 -1.643 0.000 0.842 236 A HN 1.745 nan 8.150 nan 0.000 0.458 237 S N -1.163 114.389 115.700 -0.246 0.000 2.960 237 S HA 0.324 4.793 4.470 -0.001 0.000 0.256 237 S C -0.013 174.452 174.600 -0.226 0.000 1.017 237 S CA 0.604 58.772 58.200 -0.054 0.000 1.144 237 S CB -0.490 62.722 63.200 0.020 0.000 1.109 237 S HN 1.104 nan 8.310 nan 0.000 0.638 238 S N 0.571 115.892 115.700 -0.630 0.000 2.668 238 S HA 0.762 5.231 4.470 -0.001 0.000 0.277 238 S C -1.604 172.463 174.600 -0.889 0.000 1.170 238 S CA -0.541 57.362 58.200 -0.496 0.000 0.994 238 S CB 0.715 63.774 63.200 -0.234 0.000 1.051 238 S HN 0.285 nan 8.310 nan 0.000 0.484 239 Y N 1.030 121.122 120.300 -0.347 0.000 2.462 239 Y HA 0.813 5.362 4.550 -0.002 0.000 0.346 239 Y C 0.376 176.241 175.900 -0.058 0.000 0.976 239 Y CA -0.679 57.243 58.100 -0.297 0.000 1.044 239 Y CB 2.536 40.691 38.460 -0.508 0.000 1.230 239 Y HN 0.847 nan 8.280 nan 0.000 0.455 240 T N 2.793 117.334 114.554 -0.023 0.000 3.172 240 T HA 0.665 5.014 4.350 -0.001 0.000 0.320 240 T C -1.671 173.027 174.700 -0.003 0.000 1.085 240 T CA -0.559 61.610 62.100 0.116 0.000 1.052 240 T CB 0.213 69.139 68.868 0.096 0.000 1.107 240 T HN 0.298 nan 8.240 nan 0.000 0.458 241 F N 2.226 122.267 119.950 0.151 0.000 2.440 241 F HA 0.738 5.264 4.527 -0.002 0.000 0.328 241 F C 1.411 177.317 175.800 0.176 0.000 1.070 241 F CA -0.278 57.815 58.000 0.155 0.000 1.011 241 F CB 1.322 40.435 39.000 0.188 0.000 1.226 241 F HN 0.805 nan 8.300 nan 0.000 0.491 242 G N 0.248 109.272 108.800 0.374 0.000 2.621 242 G HA2 0.256 4.215 3.960 -0.001 0.000 0.271 242 G HA3 0.256 4.215 3.960 -0.001 0.000 0.271 242 G C 0.406 175.574 174.900 0.447 0.000 1.236 242 G CA -0.434 44.860 45.100 0.322 0.000 0.958 242 G HN 0.673 nan 8.290 nan 0.000 0.512 243 Q N -0.456 119.546 119.800 0.337 0.000 2.389 243 Q HA 0.272 4.611 4.340 -0.001 0.000 0.204 243 Q C 0.795 176.995 176.000 0.333 0.000 0.944 243 Q CA 1.013 57.014 55.803 0.330 0.000 0.908 243 Q CB 0.095 28.961 28.738 0.214 0.000 1.002 243 Q HN 1.754 nan 8.270 nan 0.000 0.493 244 G N 0.318 109.240 108.800 0.203 0.000 2.674 244 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 244 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 244 G C -0.986 173.922 174.900 0.014 0.000 1.195 244 G CA -0.307 44.686 45.100 -0.179 0.000 0.776 244 G HN 0.155 nan 8.290 nan 0.000 0.654 245 T N 1.803 116.406 114.554 0.082 0.000 2.829 245 T HA 0.583 4.932 4.350 -0.001 0.000 0.280 245 T C 0.167 175.024 174.700 0.262 0.000 0.999 245 T CA -0.582 61.663 62.100 0.242 0.000 0.983 245 T CB 1.740 70.896 68.868 0.480 0.000 0.968 245 T HN 0.686 nan 8.240 nan 0.000 0.446 246 K N 3.096 123.625 120.400 0.215 0.000 2.234 246 K HA 0.428 4.747 4.320 -0.001 0.000 0.277 246 K C -0.839 175.935 176.600 0.289 0.000 1.038 246 K CA -0.792 55.632 56.287 0.228 0.000 0.888 246 K CB 0.558 33.142 32.500 0.139 0.000 1.091 246 K HN 0.318 nan 8.250 nan 0.000 0.467 247 L N 6.257 127.727 121.223 0.412 0.000 2.315 247 L HA 0.185 4.524 4.340 -0.001 0.000 0.278 247 L C -0.558 176.596 176.870 0.473 0.000 1.088 247 L CA 0.101 55.190 54.840 0.414 0.000 0.899 247 L CB 0.200 42.560 42.059 0.502 0.000 1.277 247 L HN 0.611 nan 8.230 nan 0.000 0.431 248 E N 3.549 123.927 120.200 0.298 0.000 2.283 248 E HA 0.387 4.737 4.350 -0.001 0.000 0.271 248 E C -0.491 176.107 176.600 -0.004 0.000 1.031 248 E CA -0.979 55.504 56.400 0.138 0.000 0.868 248 E CB 1.282 31.008 29.700 0.044 0.000 1.094 248 E HN 0.477 nan 8.360 nan 0.000 0.401 249 R N 0.871 121.032 120.500 -0.565 0.000 2.539 249 R HA 0.343 4.682 4.340 -0.001 0.000 0.275 249 R C -0.102 176.032 176.300 -0.276 0.000 1.077 249 R CA 0.829 56.415 56.100 -0.857 0.000 1.097 249 R CB 0.351 29.841 30.300 -1.350 0.000 1.018 249 R HN 0.804 nan 8.270 nan 0.000 0.483 250 K N 0.000 120.325 120.400 -0.125 0.000 2.780 250 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 250 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 250 K CB 0.000 32.453 32.500 -0.077 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543