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_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSSXXX XXXXXXXXXX XXEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLER 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 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 V N 2.083 122.012 119.914 0.025 0.000 2.475 2 V HA 0.165 4.285 4.120 -0.000 0.000 0.292 2 V C 0.252 176.377 176.094 0.053 0.000 1.003 2 V CA 1.070 63.403 62.300 0.055 0.000 1.120 2 V CB -0.490 31.289 31.823 -0.074 0.000 0.937 2 V HN 0.627 nan 8.190 nan 0.000 0.476 3 Q N 5.365 125.224 119.800 0.099 0.000 2.315 3 Q HA 0.639 4.979 4.340 -0.000 0.000 0.273 3 Q C -1.854 174.199 176.000 0.087 0.000 1.053 3 Q CA -0.798 55.047 55.803 0.070 0.000 0.817 3 Q CB 2.091 30.854 28.738 0.042 0.000 1.326 3 Q HN 0.719 nan 8.270 nan 0.000 0.423 4 L N 4.005 125.271 121.223 0.071 0.000 2.343 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 4 L C -1.084 175.817 176.870 0.050 0.000 0.996 4 L CA -0.958 53.918 54.840 0.060 0.000 0.831 4 L CB 1.994 44.079 42.059 0.043 0.000 1.232 4 L HN 0.468 nan 8.230 nan 0.000 0.413 5 V N 3.788 123.721 119.914 0.033 0.000 2.370 5 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 5 V C 0.005 176.127 176.094 0.047 0.000 1.023 5 V CA -0.646 61.677 62.300 0.038 0.000 0.857 5 V CB 1.529 33.365 31.823 0.021 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.443 6 Q N 2.146 121.989 119.800 0.073 0.000 2.193 6 Q HA 0.544 4.884 4.340 -0.000 0.000 0.246 6 Q C 0.365 176.416 176.000 0.085 0.000 0.959 6 Q CA -0.628 55.234 55.803 0.098 0.000 0.904 6 Q CB 1.695 30.513 28.738 0.133 0.000 1.238 6 Q HN 0.834 nan 8.270 nan 0.000 0.469 7 S N -0.256 115.504 115.700 0.099 0.000 2.617 7 S HA 0.413 4.883 4.470 -0.000 0.000 0.255 7 S C 0.476 175.116 174.600 0.066 0.000 1.318 7 S CA -0.438 57.809 58.200 0.079 0.000 0.978 7 S CB 0.310 63.562 63.200 0.087 0.000 0.961 7 S HN 0.703 nan 8.310 nan 0.000 0.582 8 G N -0.840 107.990 108.800 0.050 0.000 2.522 8 G HA2 0.593 4.553 3.960 -0.000 0.000 0.304 8 G HA3 0.593 4.553 3.960 -0.000 0.000 0.304 8 G C 0.046 174.968 174.900 0.037 0.000 1.210 8 G CA -0.695 44.430 45.100 0.041 0.000 0.960 8 G HN 1.134 nan 8.290 nan 0.000 0.497 9 A N -0.432 122.409 122.820 0.034 0.000 2.492 9 A HA 0.510 4.830 4.320 -0.000 0.000 0.236 9 A C 0.311 177.908 177.584 0.022 0.000 1.078 9 A CA 0.318 52.374 52.037 0.032 0.000 0.773 9 A CB 0.190 19.207 19.000 0.029 0.000 1.023 9 A HN 0.619 nan 8.150 nan 0.000 0.504 10 E N -0.217 119.996 120.200 0.021 0.000 2.390 10 E HA 0.506 4.856 4.350 -0.000 0.000 0.277 10 E C -1.731 174.876 176.600 0.012 0.000 0.939 10 E CA -0.744 55.661 56.400 0.008 0.000 0.769 10 E CB 2.241 31.936 29.700 -0.008 0.000 1.251 10 E HN 0.356 nan 8.360 nan 0.000 0.450 11 V N 2.342 122.259 119.914 0.005 0.000 2.495 11 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 11 V C -0.350 175.743 176.094 -0.001 0.000 1.031 11 V CA -0.794 61.510 62.300 0.007 0.000 0.871 11 V CB 1.694 33.522 31.823 0.007 0.000 0.988 11 V HN 0.450 nan 8.190 nan 0.000 0.432 12 K N 2.776 123.176 120.400 -0.001 0.000 2.426 12 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 12 K C -0.785 175.813 176.600 -0.005 0.000 0.941 12 K CA -1.151 55.131 56.287 -0.009 0.000 0.808 12 K CB 2.269 34.759 32.500 -0.017 0.000 1.265 12 K HN 0.356 nan 8.250 nan 0.000 0.432 13 K N 1.706 122.100 120.400 -0.009 0.000 2.319 13 K HA 0.225 4.545 4.320 -0.000 0.000 0.265 13 K C -2.342 174.254 176.600 -0.007 0.000 1.000 13 K CA -2.213 54.070 56.287 -0.007 0.000 0.943 13 K CB -0.414 32.081 32.500 -0.010 0.000 0.950 13 K HN 0.287 nan 8.250 nan 0.000 0.485 14 P HA 0.079 nan 4.420 nan 0.000 0.268 14 P C 0.642 177.936 177.300 -0.009 0.000 1.205 14 P CA 0.517 63.616 63.100 -0.003 0.000 0.771 14 P CB 0.573 32.273 31.700 0.000 0.000 0.858 15 G N 1.010 109.803 108.800 -0.012 0.000 2.258 15 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 15 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 15 G C 0.547 175.431 174.900 -0.026 0.000 1.006 15 G CA 0.121 45.210 45.100 -0.018 0.000 0.620 15 G HN 0.845 nan 8.290 nan 0.000 0.511 16 A N -0.016 122.788 122.820 -0.027 0.000 2.251 16 A HA 0.818 5.138 4.320 -0.000 0.000 0.278 16 A C 0.796 178.351 177.584 -0.048 0.000 1.206 16 A CA 1.126 53.141 52.037 -0.036 0.000 0.822 16 A CB 0.504 19.484 19.000 -0.033 0.000 1.187 16 A HN 1.067 nan 8.150 nan 0.000 0.504 17 S N -2.307 113.357 115.700 -0.061 0.000 2.664 17 S HA 0.647 5.117 4.470 -0.000 0.000 0.304 17 S C -1.035 173.508 174.600 -0.096 0.000 1.099 17 S CA -0.447 57.703 58.200 -0.084 0.000 1.003 17 S CB 1.662 64.808 63.200 -0.091 0.000 1.092 17 S HN 1.060 nan 8.310 nan 0.000 0.525 18 V N 1.794 121.627 119.914 -0.134 0.000 2.808 18 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 18 V C -1.328 174.651 176.094 -0.192 0.000 1.099 18 V CA -0.650 61.558 62.300 -0.154 0.000 0.920 18 V CB 1.958 33.671 31.823 -0.184 0.000 1.014 18 V HN 0.820 nan 8.190 nan 0.000 0.425 19 K N 4.720 125.029 120.400 -0.151 0.000 2.358 19 K HA 0.771 5.091 4.320 -0.000 0.000 0.260 19 K C -1.625 174.920 176.600 -0.092 0.000 0.956 19 K CA -0.466 55.735 56.287 -0.142 0.000 0.834 19 K CB 1.939 34.371 32.500 -0.113 0.000 1.102 19 K HN 0.530 nan 8.250 nan 0.000 0.431 20 V N 3.432 123.269 119.914 -0.127 0.000 2.483 20 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 20 V C -0.342 175.836 176.094 0.140 0.000 1.035 20 V CA -0.597 61.688 62.300 -0.025 0.000 0.896 20 V CB 1.651 33.418 31.823 -0.093 0.000 0.986 20 V HN 0.957 nan 8.190 nan 0.000 0.447 21 S N 3.413 119.250 115.700 0.229 0.000 2.578 21 S HA 0.653 5.123 4.470 -0.000 0.000 0.301 21 S C -0.674 174.049 174.600 0.205 0.000 1.091 21 S CA -0.707 57.622 58.200 0.216 0.000 1.032 21 S CB 1.700 65.023 63.200 0.206 0.000 1.064 21 S HN 0.939 nan 8.310 nan 0.000 0.508 22 c N 3.408 122.071 118.600 0.104 0.000 2.478 22 c HA 0.587 5.157 4.570 -0.000 0.000 0.334 22 c C -0.666 173.391 174.090 -0.054 0.000 1.106 22 c CA -0.217 56.151 56.329 0.064 0.000 1.363 22 c CB 0.071 42.597 42.510 0.027 0.000 1.941 22 c HN 1.066 nan 8.230 nan 0.000 0.436 23 Q N 4.580 124.343 119.800 -0.061 0.000 2.290 23 Q HA 0.715 5.055 4.340 -0.000 0.000 0.259 23 Q C -0.186 175.768 176.000 -0.078 0.000 0.941 23 Q CA -0.200 55.530 55.803 -0.122 0.000 0.912 23 Q CB 1.662 30.331 28.738 -0.115 0.000 1.244 23 Q HN 0.953 nan 8.270 nan 0.000 0.441 24 A N 2.967 125.716 122.820 -0.117 0.000 2.279 24 A HA 0.777 5.097 4.320 -0.000 0.000 0.303 24 A C -0.668 176.797 177.584 -0.199 0.000 1.108 24 A CA 0.042 52.023 52.037 -0.092 0.000 0.830 24 A CB 1.120 20.079 19.000 -0.069 0.000 1.106 24 A HN 0.916 nan 8.150 nan 0.000 0.493 25 S N -0.988 114.603 115.700 -0.182 0.000 2.567 25 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 25 S C 0.276 174.828 174.600 -0.080 0.000 1.152 25 S CA 0.337 58.442 58.200 -0.159 0.000 0.835 25 S CB 0.873 64.026 63.200 -0.079 0.000 1.115 25 S HN 2.684 nan 8.310 nan 0.000 0.459 26 G N 0.316 109.079 108.800 -0.061 0.000 2.176 26 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.253 26 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.253 26 G C -0.234 174.726 174.900 0.100 0.000 0.979 26 G CA 1.140 46.254 45.100 0.024 0.000 0.641 26 G HN 2.214 nan 8.290 nan 0.000 0.530 27 Y N -2.796 117.473 120.300 -0.052 0.000 2.764 27 Y HA 0.817 5.367 4.550 -0.000 0.000 0.331 27 Y C -0.343 175.563 175.900 0.011 0.000 1.280 27 Y CA -1.871 56.191 58.100 -0.064 0.000 1.065 27 Y CB 0.458 38.794 38.460 -0.208 0.000 1.319 27 Y HN 0.138 nan 8.280 nan 0.000 0.453 28 R N 2.013 122.644 120.500 0.219 0.000 2.248 28 R HA 0.239 4.579 4.340 -0.000 0.000 0.337 28 R C 0.206 176.667 176.300 0.269 0.000 1.106 28 R CA -0.450 55.721 56.100 0.118 0.000 0.959 28 R CB -0.692 29.586 30.300 -0.036 0.000 1.075 28 R HN 0.779 nan 8.270 nan 0.000 0.480 29 F N 2.773 122.673 119.950 -0.083 0.000 2.091 29 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 29 F C 1.877 177.823 175.800 0.243 0.000 1.103 29 F CA 2.472 60.453 58.000 -0.033 0.000 1.228 29 F CB -0.077 38.848 39.000 -0.126 0.000 0.984 29 F HN 0.603 nan 8.300 nan 0.000 0.477 30 S N -1.795 114.020 115.700 0.192 0.000 2.607 30 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 30 S C 1.124 175.824 174.600 0.167 0.000 0.969 30 S CA 0.706 58.988 58.200 0.137 0.000 0.927 30 S CB -0.938 62.465 63.200 0.338 0.000 0.772 30 S HN 0.541 nan 8.310 nan 0.000 0.533 31 H N 0.040 119.095 119.070 -0.025 0.000 2.529 31 H HA 0.479 5.035 4.556 0.000 0.000 0.277 31 H C -1.003 173.951 175.328 -0.623 0.000 1.004 31 H CA -0.746 55.116 56.048 -0.310 0.000 1.167 31 H CB -0.089 29.489 29.762 -0.305 0.000 1.445 31 H HN 0.433 nan 8.280 nan 0.000 0.554 32 F N -0.143 119.723 119.950 -0.140 0.000 2.579 32 F HA 0.248 4.775 4.527 0.000 0.000 0.325 32 F C 0.411 175.972 175.800 -0.397 0.000 1.162 32 F CA -0.957 56.873 58.000 -0.283 0.000 0.946 32 F CB 1.473 40.291 39.000 -0.302 0.000 1.211 32 F HN -0.238 nan 8.300 nan 0.000 0.447 33 T N 2.703 117.035 114.554 -0.370 0.000 2.906 33 T HA 0.310 4.660 4.350 -0.000 0.000 0.320 33 T C -0.269 174.110 174.700 -0.535 0.000 1.088 33 T CA 0.043 61.841 62.100 -0.504 0.000 1.120 33 T CB 0.704 69.055 68.868 -0.862 0.000 1.000 33 T HN 0.273 nan 8.240 nan 0.000 0.550 34 V N 4.237 123.875 119.914 -0.461 0.000 2.487 34 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 34 V C -0.175 175.615 176.094 -0.507 0.000 1.028 34 V CA -0.891 61.134 62.300 -0.460 0.000 0.860 34 V CB 1.595 33.222 31.823 -0.327 0.000 0.991 34 V HN 0.831 nan 8.190 nan 0.000 0.427 35 H N 2.259 121.049 119.070 -0.466 0.000 2.496 35 H HA 0.396 4.952 4.556 0.000 0.000 0.342 35 H C -1.299 173.686 175.328 -0.573 0.000 1.170 35 H CA -0.354 55.490 56.048 -0.340 0.000 1.274 35 H CB 1.634 31.215 29.762 -0.303 0.000 1.538 35 H HN 0.619 nan 8.280 nan 0.000 0.542 36 W N 1.283 122.526 121.300 -0.096 0.000 2.600 36 W HA 0.471 5.131 4.660 -0.000 0.000 0.325 36 W C -0.848 175.629 176.519 -0.071 0.000 1.034 36 W CA -0.428 56.871 57.345 -0.075 0.000 1.226 36 W CB 1.460 30.909 29.460 -0.019 0.000 1.379 36 W HN 0.120 nan 8.180 nan 0.000 0.466 37 V N 4.011 124.072 119.914 0.247 0.000 2.876 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 37 V C -0.253 176.013 176.094 0.287 0.000 1.085 37 V CA -1.266 61.167 62.300 0.222 0.000 0.945 37 V CB 2.129 34.022 31.823 0.118 0.000 1.017 37 V HN 0.593 nan 8.190 nan 0.000 0.428 38 R N 2.724 123.316 120.500 0.153 0.000 2.867 38 R HA 0.824 5.164 4.340 -0.000 0.000 0.268 38 R C -1.292 174.977 176.300 -0.051 0.000 1.014 38 R CA -0.882 55.163 56.100 -0.092 0.000 0.946 38 R CB 2.295 32.303 30.300 -0.485 0.000 1.208 38 R HN 0.641 nan 8.270 nan 0.000 0.477 39 Q N 1.645 121.324 119.800 -0.203 0.000 2.374 39 Q HA 0.455 4.795 4.340 -0.000 0.000 0.250 39 Q C -1.663 174.204 176.000 -0.222 0.000 0.918 39 Q CA -0.533 55.103 55.803 -0.279 0.000 0.778 39 Q CB 2.186 30.586 28.738 -0.564 0.000 1.328 39 Q HN 0.849 nan 8.270 nan 0.000 0.445 40 A N 4.529 127.259 122.820 -0.150 0.000 2.340 40 A HA 0.615 4.935 4.320 -0.000 0.000 0.268 40 A C -2.365 175.175 177.584 -0.075 0.000 1.100 40 A CA -1.350 50.633 52.037 -0.091 0.000 0.803 40 A CB 0.054 19.035 19.000 -0.031 0.000 1.043 40 A HN 0.561 nan 8.150 nan 0.000 0.488 41 P HA 0.210 nan 4.420 nan 0.000 0.258 41 P C 0.678 177.970 177.300 -0.014 0.000 1.187 41 P CA 2.108 65.192 63.100 -0.027 0.000 0.767 41 P CB 0.213 31.907 31.700 -0.010 0.000 0.770 42 G N 2.029 110.822 108.800 -0.011 0.000 2.289 42 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.280 42 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.280 42 G C -0.356 174.551 174.900 0.012 0.000 1.089 42 G CA -0.486 44.620 45.100 0.011 0.000 0.939 42 G HN 0.515 nan 8.290 nan 0.000 0.499 43 Q N -1.314 118.478 119.800 -0.014 0.000 2.511 43 Q HA 0.439 4.779 4.340 -0.000 0.000 0.289 43 Q C 0.225 176.202 176.000 -0.038 0.000 1.021 43 Q CA -1.022 54.780 55.803 -0.002 0.000 0.785 43 Q CB 1.552 30.286 28.738 -0.008 0.000 1.472 43 Q HN 0.530 nan 8.270 nan 0.000 0.411 44 R N 0.068 120.586 120.500 0.028 0.000 2.582 44 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 44 R C -0.105 176.137 176.300 -0.096 0.000 1.078 44 R CA -0.381 55.746 56.100 0.044 0.000 1.127 44 R CB 0.233 30.654 30.300 0.202 0.000 1.038 44 R HN 0.351 nan 8.270 nan 0.000 0.500 45 F N 1.212 120.989 119.950 -0.289 0.000 2.642 45 F HA -0.107 4.420 4.527 -0.000 0.000 0.371 45 F C 1.057 176.760 175.800 -0.162 0.000 1.120 45 F CA 0.989 58.676 58.000 -0.521 0.000 1.331 45 F CB 0.352 38.436 39.000 -1.527 0.000 1.044 45 F HN 0.457 nan 8.300 nan 0.000 0.594 46 E N 4.168 124.483 120.200 0.191 0.000 2.244 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.260 46 E C -1.538 175.320 176.600 0.431 0.000 0.884 46 E CA -0.898 55.725 56.400 0.371 0.000 0.777 46 E CB 0.719 30.611 29.700 0.320 0.000 1.197 46 E HN 0.592 nan 8.360 nan 0.000 0.416 47 W N 6.530 128.060 121.300 0.384 0.000 2.210 47 W HA 0.116 4.776 4.660 -0.000 0.000 0.330 47 W C 0.135 176.827 176.519 0.290 0.000 1.334 47 W CA 0.220 57.745 57.345 0.300 0.000 1.227 47 W CB 0.662 30.313 29.460 0.317 0.000 1.178 47 W HN 0.701 nan 8.180 nan 0.000 0.560 48 M N 4.612 123.901 119.600 -0.518 0.000 2.653 48 M HA 0.362 4.842 4.480 -0.000 0.000 0.259 48 M C 0.902 176.706 176.300 -0.828 0.000 1.244 48 M CA 0.925 55.885 55.300 -0.568 0.000 1.163 48 M CB 0.329 32.628 32.600 -0.501 0.000 1.309 48 M HN 0.583 nan 8.290 nan 0.000 0.509 49 G N 0.004 107.980 108.800 -1.372 0.000 2.336 49 G HA2 0.244 4.204 3.960 -0.000 0.000 0.300 49 G HA3 0.244 4.204 3.960 -0.000 0.000 0.300 49 G C -2.507 172.063 174.900 -0.551 0.000 1.375 49 G CA -0.979 43.453 45.100 -1.114 0.000 0.885 49 G HN 0.378 nan 8.290 nan 0.000 0.599 50 W N -0.559 120.512 121.300 -0.382 0.000 2.962 50 W HA 0.826 5.485 4.660 -0.000 0.000 0.341 50 W C -1.514 174.722 176.519 -0.471 0.000 1.155 50 W CA -1.606 55.482 57.345 -0.428 0.000 1.165 50 W CB 1.672 30.952 29.460 -0.301 0.000 1.435 50 W HN 0.753 nan 8.180 nan 0.000 0.546 51 I N 2.851 123.484 120.570 0.105 0.000 2.545 51 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 51 I C -1.069 175.197 176.117 0.248 0.000 1.040 51 I CA -0.683 60.736 61.300 0.198 0.000 1.068 51 I CB 1.917 39.978 38.000 0.101 0.000 1.251 51 I HN 0.438 nan 8.210 nan 0.000 0.424 52 N N 8.898 127.802 118.700 0.339 0.000 2.420 52 N HA 0.358 5.098 4.740 -0.000 0.000 0.249 52 N C -2.097 173.472 175.510 0.098 0.000 1.033 52 N CA -2.312 50.821 53.050 0.138 0.000 0.944 52 N CB 1.529 40.135 38.487 0.198 0.000 1.113 52 N HN 0.378 nan 8.380 nan 0.000 0.502 53 P HA -0.074 nan 4.420 nan 0.000 0.226 53 P C 0.905 178.262 177.300 0.095 0.000 1.153 53 P CA 0.709 63.830 63.100 0.035 0.000 0.777 53 P CB 0.050 31.630 31.700 -0.199 0.000 0.794 54 Y N 2.553 122.819 120.300 -0.057 0.000 2.220 54 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 54 Y C 1.410 177.300 175.900 -0.017 0.000 1.129 54 Y CA 1.926 59.990 58.100 -0.060 0.000 1.161 54 Y CB -0.463 37.903 38.460 -0.158 0.000 0.997 54 Y HN 0.019 nan 8.280 nan 0.000 0.522 55 N N -1.554 117.134 118.700 -0.021 0.000 2.159 55 N HA 0.208 4.948 4.740 -0.000 0.000 0.217 55 N C 1.242 176.763 175.510 0.020 0.000 1.223 55 N CA 0.604 53.605 53.050 -0.082 0.000 0.896 55 N CB 0.386 38.879 38.487 0.010 0.000 1.064 55 N HN 0.346 nan 8.380 nan 0.000 0.518 56 G N 0.136 108.979 108.800 0.072 0.000 2.184 56 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 56 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 56 G C -0.337 174.652 174.900 0.149 0.000 0.975 56 G CA 0.152 45.317 45.100 0.108 0.000 0.642 56 G HN 0.482 nan 8.290 nan 0.000 0.536 57 N N 1.117 119.934 118.700 0.194 0.000 2.454 57 N HA 0.462 5.202 4.740 -0.000 0.000 0.254 57 N C 0.301 175.932 175.510 0.201 0.000 1.228 57 N CA 0.641 53.831 53.050 0.233 0.000 0.900 57 N CB 0.559 39.268 38.487 0.370 0.000 1.089 57 N HN 0.568 nan 8.380 nan 0.000 0.449 58 K N 0.850 121.223 120.400 -0.044 0.000 2.426 58 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 58 K C -0.860 175.289 176.600 -0.752 0.000 0.941 58 K CA -0.742 55.313 56.287 -0.385 0.000 0.808 58 K CB 2.044 34.394 32.500 -0.250 0.000 1.265 58 K HN 0.313 nan 8.250 nan 0.000 0.432 59 E N 1.696 121.142 120.200 -1.257 0.000 2.210 59 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 59 E C -1.738 174.493 176.600 -0.616 0.000 0.883 59 E CA -0.583 55.299 56.400 -0.864 0.000 0.761 59 E CB 0.818 29.831 29.700 -1.145 0.000 1.156 59 E HN 0.312 nan 8.360 nan 0.000 0.412 60 F N 1.652 121.581 119.950 -0.034 0.000 2.495 60 F HA 0.419 4.946 4.527 -0.001 0.000 0.327 60 F C 0.739 176.566 175.800 0.044 0.000 1.103 60 F CA -0.872 57.127 58.000 -0.001 0.000 0.949 60 F CB 2.129 41.159 39.000 0.050 0.000 1.142 60 F HN 0.266 nan 8.300 nan 0.000 0.457 61 S N 1.373 117.137 115.700 0.107 0.000 2.572 61 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 61 S C 1.206 175.983 174.600 0.294 0.000 1.341 61 S CA 0.088 58.476 58.200 0.313 0.000 1.043 61 S CB 0.940 64.365 63.200 0.375 0.000 0.887 61 S HN 0.809 nan 8.310 nan 0.000 0.516 62 A N 4.077 127.040 122.820 0.239 0.000 2.019 62 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 62 A C 1.983 179.581 177.584 0.023 0.000 1.164 62 A CA 1.801 53.911 52.037 0.122 0.000 0.644 62 A CB -0.509 18.550 19.000 0.099 0.000 0.805 62 A HN 0.908 nan 8.150 nan 0.000 0.449 63 K N -1.915 118.464 120.400 -0.034 0.000 2.362 63 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 63 K C 0.705 176.988 176.600 -0.529 0.000 1.046 63 K CA 1.365 57.449 56.287 -0.339 0.000 0.952 63 K CB -0.170 32.017 32.500 -0.523 0.000 0.753 63 K HN 0.497 nan 8.250 nan 0.000 0.466 64 F N -0.759 119.217 119.950 0.043 0.000 2.778 64 F HA 0.129 4.656 4.527 -0.001 0.000 0.314 64 F C 2.078 177.850 175.800 -0.047 0.000 1.073 64 F CA -0.567 57.439 58.000 0.010 0.000 1.218 64 F CB -0.019 39.002 39.000 0.035 0.000 1.037 64 F HN -0.071 nan 8.300 nan 0.000 0.594 65 Q N 1.564 121.422 119.800 0.096 0.000 2.207 65 Q HA -0.330 4.010 4.340 -0.000 0.000 0.215 65 Q C 1.282 177.112 176.000 -0.283 0.000 1.006 65 Q CA 2.557 58.239 55.803 -0.202 0.000 0.903 65 Q CB -0.442 28.203 28.738 -0.153 0.000 0.947 65 Q HN 0.380 nan 8.270 nan 0.000 0.414 66 D N -0.772 119.539 120.400 -0.149 0.000 2.117 66 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 66 D C 1.385 177.606 176.300 -0.133 0.000 0.982 66 D CA 1.133 55.049 54.000 -0.140 0.000 0.828 66 D CB 0.090 40.833 40.800 -0.094 0.000 0.967 66 D HN 0.211 nan 8.370 nan 0.000 0.464 67 R N -0.926 119.524 120.500 -0.083 0.000 2.397 67 R HA 0.302 4.642 4.340 -0.000 0.000 0.241 67 R C -0.582 175.657 176.300 -0.102 0.000 0.914 67 R CA -0.138 55.923 56.100 -0.066 0.000 1.071 67 R CB 1.822 32.121 30.300 -0.002 0.000 1.116 67 R HN -0.038 nan 8.270 nan 0.000 0.524 68 V N -0.191 119.631 119.914 -0.155 0.000 2.789 68 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 68 V C -1.220 174.667 176.094 -0.346 0.000 1.073 68 V CA -0.461 61.676 62.300 -0.272 0.000 0.921 68 V CB 2.334 33.975 31.823 -0.303 0.000 1.009 68 V HN 0.002 nan 8.190 nan 0.000 0.426 69 T N 6.002 120.296 114.554 -0.434 0.000 2.886 69 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 69 T C -1.277 173.170 174.700 -0.421 0.000 1.012 69 T CA -0.239 61.673 62.100 -0.313 0.000 0.982 69 T CB 0.755 69.537 68.868 -0.143 0.000 1.018 69 T HN 0.404 nan 8.240 nan 0.000 0.451 70 F N 3.218 123.219 119.950 0.086 0.000 2.421 70 F HA 0.615 5.142 4.527 -0.001 0.000 0.337 70 F C 1.138 177.013 175.800 0.125 0.000 1.105 70 F CA -0.665 57.362 58.000 0.045 0.000 1.049 70 F CB 2.217 41.227 39.000 0.016 0.000 1.139 70 F HN 0.636 nan 8.300 nan 0.000 0.479 71 T N 0.081 114.871 114.554 0.393 0.000 2.896 71 T HA 0.881 5.231 4.350 -0.000 0.000 0.297 71 T C -1.156 173.794 174.700 0.415 0.000 1.108 71 T CA -1.026 61.285 62.100 0.352 0.000 1.004 71 T CB 1.932 70.968 68.868 0.280 0.000 1.159 71 T HN 0.838 nan 8.240 nan 0.000 0.499 72 A N 1.359 124.392 122.820 0.355 0.000 2.381 72 A HA 0.660 4.980 4.320 -0.000 0.000 0.299 72 A C -1.250 176.517 177.584 0.305 0.000 1.049 72 A CA -0.683 51.576 52.037 0.371 0.000 0.715 72 A CB 1.542 20.775 19.000 0.388 0.000 1.222 72 A HN 0.838 nan 8.150 nan 0.000 0.428 73 D N 2.919 123.455 120.400 0.227 0.000 2.454 73 D HA 0.279 4.919 4.640 -0.000 0.000 0.225 73 D C 1.382 177.698 176.300 0.027 0.000 1.081 73 D CA 0.362 54.446 54.000 0.140 0.000 0.864 73 D CB 1.221 42.113 40.800 0.153 0.000 1.040 73 D HN 0.523 nan 8.370 nan 0.000 0.517 74 T N -0.270 114.372 114.554 0.146 0.000 3.007 74 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 74 T C 1.712 176.437 174.700 0.042 0.000 1.107 74 T CA 1.131 63.347 62.100 0.193 0.000 1.118 74 T CB -0.081 68.949 68.868 0.271 0.000 0.889 74 T HN 0.275 nan 8.240 nan 0.000 0.506 75 S N 1.337 117.041 115.700 0.006 0.000 2.470 75 S HA 0.397 4.867 4.470 -0.000 0.000 0.225 75 S C 2.104 176.655 174.600 -0.080 0.000 1.006 75 S CA 0.169 58.358 58.200 -0.019 0.000 0.934 75 S CB -0.365 62.837 63.200 0.004 0.000 0.778 75 S HN 0.627 nan 8.310 nan 0.000 0.517 76 A N 1.413 124.154 122.820 -0.131 0.000 2.308 76 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 76 A C 0.577 177.948 177.584 -0.356 0.000 1.216 76 A CA -0.131 51.802 52.037 -0.174 0.000 0.864 76 A CB -0.468 18.475 19.000 -0.096 0.000 0.902 76 A HN 0.425 nan 8.150 nan 0.000 0.499 77 N N 0.290 118.641 118.700 -0.582 0.000 2.727 77 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 77 N C -0.676 174.053 175.510 -1.302 0.000 1.048 77 N CA 1.731 54.110 53.050 -1.117 0.000 0.714 77 N CB -1.855 36.310 38.487 -0.536 0.000 0.959 77 N HN 0.441 nan 8.380 nan 0.000 0.544 78 T N -0.498 113.376 114.554 -1.133 0.000 2.879 78 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 78 T C -0.003 174.447 174.700 -0.416 0.000 0.993 78 T CA -0.340 61.371 62.100 -0.648 0.000 0.975 78 T CB 2.128 70.687 68.868 -0.516 0.000 0.981 78 T HN 0.337 nan 8.240 nan 0.000 0.439 79 A N 3.097 125.846 122.820 -0.117 0.000 2.312 79 A HA 0.841 5.161 4.320 -0.000 0.000 0.326 79 A C -1.387 176.209 177.584 0.020 0.000 1.172 79 A CA -0.581 51.553 52.037 0.161 0.000 0.821 79 A CB 0.518 19.749 19.000 0.385 0.000 1.166 79 A HN 0.818 nan 8.150 nan 0.000 0.493 80 Y N 1.028 121.565 120.300 0.396 0.000 2.485 80 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 80 Y C 0.165 176.056 175.900 -0.014 0.000 0.998 80 Y CA -0.861 57.360 58.100 0.202 0.000 1.059 80 Y CB 2.170 40.671 38.460 0.069 0.000 1.234 80 Y HN 0.614 nan 8.280 nan 0.000 0.461 81 M N 2.957 122.359 119.600 -0.331 0.000 2.327 81 M HA 0.393 4.873 4.480 -0.000 0.000 0.298 81 M C -1.882 174.129 176.300 -0.482 0.000 1.065 81 M CA -0.385 54.509 55.300 -0.678 0.000 0.916 81 M CB 2.116 33.715 32.600 -1.667 0.000 1.630 81 M HN 0.948 nan 8.290 nan 0.000 0.442 82 E N 4.169 124.127 120.200 -0.403 0.000 2.191 82 E HA 0.529 4.879 4.350 -0.000 0.000 0.263 82 E C -2.089 174.321 176.600 -0.317 0.000 0.881 82 E CA -0.714 55.501 56.400 -0.309 0.000 0.757 82 E CB 2.018 31.589 29.700 -0.216 0.000 1.147 82 E HN 0.649 nan 8.360 nan 0.000 0.414 83 L N 5.093 126.144 121.223 -0.287 0.000 2.322 83 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 83 L C -0.590 176.191 176.870 -0.148 0.000 1.014 83 L CA -0.333 54.379 54.840 -0.214 0.000 0.815 83 L CB 1.163 43.086 42.059 -0.226 0.000 1.247 83 L HN 0.610 nan 8.230 nan 0.000 0.421 84 R N 1.854 122.290 120.500 -0.106 0.000 2.856 84 R HA 0.754 5.094 4.340 -0.000 0.000 0.258 84 R C -0.309 175.961 176.300 -0.050 0.000 1.066 84 R CA -0.208 55.843 56.100 -0.082 0.000 1.045 84 R CB 0.940 31.190 30.300 -0.084 0.000 1.178 84 R HN 0.576 nan 8.270 nan 0.000 0.499 85 S N -0.067 115.607 115.700 -0.044 0.000 3.524 85 S HA -0.134 4.336 4.470 -0.000 0.000 0.377 85 S C 0.102 174.695 174.600 -0.012 0.000 0.949 85 S CA 0.386 58.569 58.200 -0.028 0.000 1.264 85 S CB -1.822 61.361 63.200 -0.028 0.000 0.918 85 S HN 0.459 nan 8.310 nan 0.000 0.517 86 L N 1.691 122.907 121.223 -0.012 0.000 2.453 86 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 86 L C 1.146 178.025 176.870 0.015 0.000 1.182 86 L CA 0.280 55.125 54.840 0.008 0.000 0.858 86 L CB 0.243 42.302 42.059 -0.001 0.000 1.120 86 L HN 0.544 nan 8.230 nan 0.000 0.474 87 R N 0.918 121.437 120.500 0.032 0.000 2.867 87 R HA 0.452 4.792 4.340 -0.000 0.000 0.268 87 R C 0.428 176.751 176.300 0.037 0.000 1.014 87 R CA -0.850 55.265 56.100 0.026 0.000 0.946 87 R CB 1.193 31.505 30.300 0.021 0.000 1.208 87 R HN 0.376 nan 8.270 nan 0.000 0.477 88 S N 0.402 116.120 115.700 0.029 0.000 2.400 88 S HA -0.256 4.214 4.470 -0.000 0.000 0.234 88 S C 1.606 176.231 174.600 0.043 0.000 1.049 88 S CA 2.241 60.460 58.200 0.032 0.000 1.039 88 S CB -0.373 62.841 63.200 0.023 0.000 0.856 88 S HN 0.698 nan 8.310 nan 0.000 0.465 89 A N 0.384 123.232 122.820 0.047 0.000 2.238 89 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 89 A C 1.107 178.746 177.584 0.092 0.000 1.177 89 A CA 0.456 52.528 52.037 0.057 0.000 0.804 89 A CB -0.065 18.964 19.000 0.047 0.000 0.823 89 A HN 0.302 nan 8.150 nan 0.000 0.482 90 D N -0.249 120.218 120.400 0.112 0.000 2.350 90 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 90 D C 0.066 176.481 176.300 0.191 0.000 1.031 90 D CA 0.508 54.619 54.000 0.185 0.000 0.861 90 D CB -0.052 40.854 40.800 0.176 0.000 0.926 90 D HN 0.170 nan 8.370 nan 0.000 0.520 91 T N 1.647 116.268 114.554 0.112 0.000 2.793 91 T HA 0.424 4.774 4.350 -0.000 0.000 0.289 91 T C 0.271 174.993 174.700 0.037 0.000 0.956 91 T CA 0.139 62.291 62.100 0.088 0.000 1.177 91 T CB 0.564 69.462 68.868 0.051 0.000 0.897 91 T HN 0.171 nan 8.240 nan 0.000 0.533 92 A N 3.306 126.137 122.820 0.018 0.000 2.410 92 A HA 0.610 4.930 4.320 -0.000 0.000 0.300 92 A C -1.270 176.203 177.584 -0.186 0.000 1.077 92 A CA -0.806 51.142 52.037 -0.147 0.000 0.610 92 A CB 0.726 19.534 19.000 -0.320 0.000 1.371 92 A HN 0.528 nan 8.150 nan 0.000 0.510 93 V N 0.839 120.583 119.914 -0.284 0.000 2.407 93 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 93 V C -1.248 174.530 176.094 -0.528 0.000 1.037 93 V CA -0.034 62.075 62.300 -0.317 0.000 0.900 93 V CB 0.676 32.306 31.823 -0.322 0.000 0.983 93 V HN 0.631 nan 8.190 nan 0.000 0.459 94 Y N 4.746 124.902 120.300 -0.240 0.000 2.434 94 Y HA 0.523 5.073 4.550 0.000 0.000 0.341 94 Y C -0.213 175.656 175.900 -0.051 0.000 0.965 94 Y CA -0.477 57.586 58.100 -0.062 0.000 1.205 94 Y CB 0.679 39.169 38.460 0.049 0.000 1.121 94 Y HN 0.534 nan 8.280 nan 0.000 0.507 95 Y N 2.094 122.587 120.300 0.322 0.000 2.334 95 Y HA 0.493 5.043 4.550 -0.000 0.000 0.328 95 Y C 0.572 176.511 175.900 0.064 0.000 1.130 95 Y CA -1.291 56.946 58.100 0.230 0.000 1.163 95 Y CB 0.959 39.592 38.460 0.289 0.000 1.207 95 Y HN 0.646 nan 8.280 nan 0.000 0.471 96 c N 0.719 119.265 118.600 -0.089 0.000 2.397 96 c HA 1.024 5.594 4.570 -0.000 0.000 0.343 96 c C -0.174 173.630 174.090 -0.475 0.000 1.188 96 c CA -0.812 55.087 56.329 -0.717 0.000 1.992 96 c CB 0.474 42.154 42.510 -1.383 0.000 2.358 96 c HN 1.053 nan 8.230 nan 0.000 0.518 97 A N 2.309 124.767 122.820 -0.604 0.000 2.547 97 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 97 A C -0.841 176.463 177.584 -0.467 0.000 1.056 97 A CA -0.573 51.105 52.037 -0.598 0.000 0.688 97 A CB 1.199 19.532 19.000 -1.110 0.000 1.282 97 A HN 1.066 nan 8.150 nan 0.000 0.400 98 R N 1.522 121.782 120.500 -0.399 0.000 2.368 98 R HA 0.567 4.907 4.340 -0.000 0.000 0.302 98 R C 0.279 176.342 176.300 -0.395 0.000 1.002 98 R CA -0.311 55.552 56.100 -0.395 0.000 0.929 98 R CB 1.031 31.055 30.300 -0.460 0.000 1.073 98 R HN 0.914 nan 8.270 nan 0.000 0.464 99 V N 1.492 121.136 119.914 -0.450 0.000 3.503 99 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 99 V C 0.743 176.598 176.094 -0.398 0.000 1.099 99 V CA -0.149 61.835 62.300 -0.526 0.000 1.117 99 V CB 0.368 31.698 31.823 -0.820 0.000 1.122 99 V HN 0.840 nan 8.190 nan 0.000 0.476 100 G N 0.175 108.627 108.800 -0.581 0.000 2.502 100 G HA2 0.490 4.450 3.960 -0.000 0.000 0.305 100 G HA3 0.490 4.450 3.960 -0.000 0.000 0.305 100 G C -0.389 174.447 174.900 -0.106 0.000 1.190 100 G CA -0.839 44.031 45.100 -0.384 0.000 0.933 100 G HN 0.897 nan 8.290 nan 0.000 0.503 101 E N -0.464 119.772 120.200 0.060 0.000 2.354 101 E HA 0.057 4.407 4.350 -0.000 0.000 0.269 101 E C -0.763 175.884 176.600 0.077 0.000 1.036 101 E CA -0.557 55.951 56.400 0.181 0.000 0.876 101 E CB 1.430 31.259 29.700 0.215 0.000 1.009 101 E HN 0.505 nan 8.360 nan 0.000 0.416 102 W N 2.705 123.945 121.300 -0.102 0.000 2.385 102 W HA 0.114 4.775 4.660 0.001 0.000 0.336 102 W C 0.471 176.972 176.519 -0.030 0.000 1.351 102 W CA 0.422 57.711 57.345 -0.094 0.000 1.295 102 W CB 0.478 29.856 29.460 -0.137 0.000 1.239 102 W HN 0.583 nan 8.180 nan 0.000 0.565 103 G N 3.720 112.062 108.800 -0.763 0.000 2.502 103 G HA2 0.321 4.281 3.960 -0.000 0.000 0.305 103 G HA3 0.321 4.281 3.960 -0.000 0.000 0.305 103 G C 0.664 174.970 174.900 -0.991 0.000 1.190 103 G CA -0.080 44.649 45.100 -0.619 0.000 0.933 103 G HN 1.249 nan 8.290 nan 0.000 0.503 104 W N -0.745 120.267 121.300 -0.480 0.000 2.289 104 W HA -0.108 4.552 4.660 -0.000 0.000 0.331 104 W C 1.143 177.419 176.519 -0.405 0.000 1.283 104 W CA 1.790 58.929 57.345 -0.343 0.000 1.252 104 W CB -0.503 28.868 29.460 -0.149 0.000 1.153 104 W HN 0.507 nan 8.180 nan 0.000 0.467 105 D N -0.107 120.096 120.400 -0.328 0.000 2.963 105 D HA 0.180 4.820 4.640 -0.000 0.000 0.361 105 D C -1.179 175.002 176.300 -0.198 0.000 1.317 105 D CA -0.210 53.675 54.000 -0.192 0.000 0.832 105 D CB -0.658 40.096 40.800 -0.077 0.000 1.135 105 D HN 0.199 nan 8.370 nan 0.000 0.476 106 D N 0.447 120.604 120.400 -0.405 0.000 2.424 106 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 106 D C 0.507 176.805 176.300 -0.004 0.000 1.134 106 D CA 0.538 54.386 54.000 -0.253 0.000 0.881 106 D CB 1.107 41.591 40.800 -0.527 0.000 1.191 106 D HN -0.090 nan 8.370 nan 0.000 0.445 107 S N 1.761 117.474 115.700 0.022 0.000 2.632 107 S HA 0.358 4.828 4.470 -0.000 0.000 0.267 107 S C -2.220 172.420 174.600 0.068 0.000 1.276 107 S CA -1.105 57.130 58.200 0.058 0.000 0.998 107 S CB 0.782 64.009 63.200 0.045 0.000 0.953 107 S HN 0.297 nan 8.310 nan 0.000 0.547 108 P HA 0.077 nan 4.420 nan 0.000 0.266 108 P C -0.399 176.884 177.300 -0.028 0.000 1.193 108 P CA 0.469 63.513 63.100 -0.093 0.000 0.770 108 P CB -0.038 31.590 31.700 -0.121 0.000 0.836 109 Y N -0.561 119.689 120.300 -0.085 0.000 4.916 109 Y HA -0.275 4.275 4.550 -0.001 0.000 0.247 109 Y C 1.429 177.394 175.900 0.107 0.000 0.962 109 Y CA 1.280 59.293 58.100 -0.145 0.000 1.933 109 Y CB -2.779 35.521 38.460 -0.266 0.000 1.451 109 Y HN 0.380 nan 8.280 nan 0.000 0.539 110 D N 0.580 121.106 120.400 0.210 0.000 2.311 110 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 110 D C 1.667 178.155 176.300 0.312 0.000 0.972 110 D CA 1.522 55.686 54.000 0.273 0.000 0.887 110 D CB -0.315 40.565 40.800 0.133 0.000 0.915 110 D HN 0.783 nan 8.370 nan 0.000 0.497 111 N N -0.658 118.112 118.700 0.116 0.000 2.236 111 N HA -0.121 4.619 4.740 -0.000 0.000 0.196 111 N C 0.322 175.515 175.510 -0.528 0.000 1.114 111 N CA -0.118 52.764 53.050 -0.282 0.000 0.859 111 N CB -0.447 37.935 38.487 -0.176 0.000 0.982 111 N HN 0.097 nan 8.380 nan 0.000 0.493 112 Y N 1.711 121.855 120.300 -0.260 0.000 2.627 112 Y HA 0.163 4.712 4.550 -0.001 0.000 0.339 112 Y C -0.050 175.764 175.900 -0.143 0.000 1.137 112 Y CA -1.252 56.781 58.100 -0.113 0.000 1.361 112 Y CB -1.066 37.531 38.460 0.228 0.000 1.180 112 Y HN 0.093 nan 8.280 nan 0.000 0.512 113 Y N -2.650 117.414 120.300 -0.393 0.000 2.316 113 Y HA 0.528 5.078 4.550 0.001 0.000 0.324 113 Y C 0.030 175.750 175.900 -0.300 0.000 1.267 113 Y CA -2.050 55.686 58.100 -0.607 0.000 1.311 113 Y CB 0.485 38.316 38.460 -1.048 0.000 1.267 113 Y HN -0.127 nan 8.280 nan 0.000 0.516 114 M N 2.820 122.454 119.600 0.055 0.000 2.429 114 M HA 0.050 4.530 4.480 -0.000 0.000 0.334 114 M C 0.378 176.810 176.300 0.219 0.000 1.560 114 M CA 0.290 55.511 55.300 -0.132 0.000 1.291 114 M CB -0.133 32.088 32.600 -0.632 0.000 1.754 114 M HN 0.808 nan 8.290 nan 0.000 0.456 115 D N 2.062 122.492 120.400 0.049 0.000 2.201 115 D HA 0.055 4.695 4.640 -0.000 0.000 0.209 115 D C -0.455 175.896 176.300 0.085 0.000 0.961 115 D CA 0.851 54.930 54.000 0.131 0.000 0.861 115 D CB 0.740 41.536 40.800 -0.007 0.000 0.997 115 D HN 0.328 nan 8.370 nan 0.000 0.486 116 V N 1.209 121.105 119.914 -0.030 0.000 2.569 116 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 116 V C -1.043 175.075 176.094 0.040 0.000 1.044 116 V CA -0.950 61.374 62.300 0.041 0.000 0.874 116 V CB 1.579 33.344 31.823 -0.096 0.000 1.002 116 V HN 0.039 nan 8.190 nan 0.000 0.424 117 W N 2.056 123.293 121.300 -0.104 0.000 2.497 117 W HA 0.783 5.443 4.660 0.001 0.000 0.359 117 W C 0.782 177.279 176.519 -0.036 0.000 1.131 117 W CA -0.567 56.714 57.345 -0.107 0.000 1.280 117 W CB 1.088 30.433 29.460 -0.190 0.000 1.319 117 W HN 0.729 nan 8.180 nan 0.000 0.626 118 G N 0.618 109.578 108.800 0.267 0.000 2.502 118 G HA2 0.253 4.213 3.960 -0.000 0.000 0.305 118 G HA3 0.253 4.213 3.960 -0.000 0.000 0.305 118 G C 0.401 175.507 174.900 0.343 0.000 1.190 118 G CA -0.654 44.583 45.100 0.229 0.000 0.933 118 G HN 0.481 nan 8.290 nan 0.000 0.503 119 K N -0.130 120.419 120.400 0.249 0.000 2.288 119 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 119 K C 1.135 177.912 176.600 0.295 0.000 1.048 119 K CA 0.862 57.306 56.287 0.262 0.000 0.956 119 K CB -0.029 32.568 32.500 0.162 0.000 0.746 119 K HN 0.978 nan 8.250 nan 0.000 0.461 120 G N 0.542 109.448 108.800 0.176 0.000 2.617 120 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 120 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 120 G C -0.890 173.993 174.900 -0.029 0.000 1.214 120 G CA -0.972 44.044 45.100 -0.140 0.000 0.796 120 G HN -0.035 nan 8.290 nan 0.000 0.654 121 T N 1.995 116.529 114.554 -0.033 0.000 2.930 121 T HA 0.592 4.942 4.350 -0.000 0.000 0.313 121 T C 0.356 175.098 174.700 0.069 0.000 1.019 121 T CA -0.076 62.057 62.100 0.054 0.000 1.004 121 T CB 1.206 70.141 68.868 0.113 0.000 0.987 121 T HN 0.812 nan 8.240 nan 0.000 0.456 122 T N 3.034 117.614 114.554 0.043 0.000 2.901 122 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 122 T C 0.075 174.831 174.700 0.092 0.000 1.012 122 T CA -0.332 61.800 62.100 0.053 0.000 1.135 122 T CB 0.608 69.492 68.868 0.028 0.000 0.936 122 T HN 0.312 nan 8.240 nan 0.000 0.539 123 V N 4.927 124.927 119.914 0.143 0.000 2.525 123 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 123 V C -0.313 175.847 176.094 0.110 0.000 1.034 123 V CA -0.754 61.624 62.300 0.131 0.000 0.863 123 V CB 1.561 33.493 31.823 0.181 0.000 0.999 123 V HN 0.788 nan 8.190 nan 0.000 0.423 124 I N 5.108 125.715 120.570 0.062 0.000 2.355 124 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 124 I C -0.338 175.802 176.117 0.037 0.000 0.999 124 I CA -0.867 60.461 61.300 0.048 0.000 1.163 124 I CB 2.032 40.051 38.000 0.032 0.000 1.316 124 I HN 0.268 nan 8.210 nan 0.000 0.454 125 V N 6.106 126.045 119.914 0.041 0.000 2.432 125 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 125 V C 0.746 176.853 176.094 0.022 0.000 1.046 125 V CA -0.315 62.002 62.300 0.029 0.000 0.945 125 V CB 0.985 32.829 31.823 0.034 0.000 0.992 125 V HN 0.925 nan 8.190 nan 0.000 0.471 126 S N 3.841 119.549 115.700 0.014 0.000 2.602 126 S HA 0.501 4.971 4.470 -0.000 0.000 0.257 126 S C 0.497 175.103 174.600 0.011 0.000 1.250 126 S CA -0.149 58.058 58.200 0.012 0.000 0.986 126 S CB 0.272 63.477 63.200 0.008 0.000 1.040 126 S HN 0.989 nan 8.310 nan 0.000 0.562 144 I N 1.545 121.939 120.570 -0.294 0.000 2.533 144 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 144 I C 0.118 176.217 176.117 -0.029 0.000 1.109 144 I CA -0.351 60.809 61.300 -0.233 0.000 1.412 144 I CB 0.698 38.540 38.000 -0.263 0.000 1.396 144 I HN 0.036 nan 8.210 nan 0.000 0.543 145 V N 7.745 127.693 119.914 0.057 0.000 2.448 145 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 145 V C 0.068 176.217 176.094 0.093 0.000 1.025 145 V CA -0.656 61.695 62.300 0.084 0.000 0.859 145 V CB 1.781 33.665 31.823 0.102 0.000 0.988 145 V HN 0.458 nan 8.190 nan 0.000 0.431 146 L N 3.989 125.268 121.223 0.094 0.000 2.309 146 L HA 0.641 4.981 4.340 -0.000 0.000 0.282 146 L C -0.071 176.875 176.870 0.127 0.000 1.036 146 L CA -0.209 54.690 54.840 0.098 0.000 0.806 146 L CB 1.907 44.005 42.059 0.065 0.000 1.220 146 L HN 0.589 nan 8.230 nan 0.000 0.429 147 T N 2.379 117.013 114.554 0.133 0.000 2.847 147 T HA 0.337 4.687 4.350 -0.000 0.000 0.291 147 T C -0.325 174.476 174.700 0.167 0.000 0.998 147 T CA -0.667 61.519 62.100 0.142 0.000 0.967 147 T CB 1.464 70.405 68.868 0.123 0.000 0.954 147 T HN 0.463 nan 8.240 nan 0.000 0.441 148 Q N 1.528 121.440 119.800 0.187 0.000 2.227 148 Q HA 0.781 5.121 4.340 -0.000 0.000 0.245 148 Q C -0.580 175.544 176.000 0.206 0.000 0.926 148 Q CA -0.955 54.991 55.803 0.239 0.000 0.895 148 Q CB 1.817 30.721 28.738 0.277 0.000 1.230 148 Q HN 0.782 nan 8.270 nan 0.000 0.450 149 A N 2.183 125.136 122.820 0.222 0.000 2.566 149 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 149 A C -2.747 174.900 177.584 0.104 0.000 1.059 149 A CA -1.269 50.853 52.037 0.142 0.000 0.691 149 A CB 1.353 20.420 19.000 0.112 0.000 1.282 149 A HN 0.408 nan 8.150 nan 0.000 0.401 150 P HA 0.352 nan 4.420 nan 0.000 0.286 150 P C 1.213 178.554 177.300 0.069 0.000 1.293 150 P CA 0.422 63.542 63.100 0.033 0.000 0.770 150 P CB 0.641 32.332 31.700 -0.015 0.000 1.206 151 G N -0.991 107.845 108.800 0.061 0.000 2.454 151 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 151 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 151 G C -0.083 174.861 174.900 0.072 0.000 1.217 151 G CA 0.878 46.023 45.100 0.075 0.000 0.799 151 G HN 0.510 nan 8.290 nan 0.000 0.538 152 T N -0.070 114.512 114.554 0.046 0.000 2.855 152 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 152 T C -1.130 173.575 174.700 0.007 0.000 1.007 152 T CA -0.314 61.812 62.100 0.043 0.000 1.009 152 T CB 2.365 71.254 68.868 0.035 0.000 0.983 152 T HN 0.116 nan 8.240 nan 0.000 0.455 153 L N 2.485 123.709 121.223 0.000 0.000 2.427 153 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 153 L C -0.373 176.490 176.870 -0.012 0.000 0.989 153 L CA -0.288 54.515 54.840 -0.062 0.000 0.865 153 L CB 1.305 43.238 42.059 -0.210 0.000 1.209 153 L HN 0.602 nan 8.230 nan 0.000 0.430 154 S N 5.219 120.914 115.700 -0.009 0.000 2.457 154 S HA 0.806 5.276 4.470 -0.000 0.000 0.289 154 S C -0.583 174.027 174.600 0.018 0.000 1.163 154 S CA -0.348 57.860 58.200 0.013 0.000 1.078 154 S CB 0.342 63.538 63.200 -0.006 0.000 0.987 154 S HN 0.547 nan 8.310 nan 0.000 0.482 155 L N 2.465 123.731 121.223 0.073 0.000 2.491 155 L HA 0.747 5.087 4.340 -0.000 0.000 0.254 155 L C 0.249 177.201 176.870 0.137 0.000 1.048 155 L CA -0.914 53.974 54.840 0.079 0.000 0.855 155 L CB 1.698 43.796 42.059 0.064 0.000 1.466 155 L HN 0.665 nan 8.230 nan 0.000 0.409 156 S N 0.089 115.852 115.700 0.104 0.000 2.704 156 S HA 0.885 5.355 4.470 -0.000 0.000 0.305 156 S C -2.637 172.044 174.600 0.134 0.000 1.107 156 S CA -1.775 56.502 58.200 0.128 0.000 0.993 156 S CB 0.821 64.058 63.200 0.060 0.000 1.110 156 S HN 0.258 nan 8.310 nan 0.000 0.534 157 P HA 0.246 nan 4.420 nan 0.000 0.270 157 P C 1.229 178.537 177.300 0.013 0.000 1.221 157 P CA 1.719 64.859 63.100 0.068 0.000 0.788 157 P CB 0.221 31.963 31.700 0.070 0.000 0.904 158 G N -0.645 108.140 108.800 -0.025 0.000 2.322 158 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 158 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 158 G C 0.230 175.103 174.900 -0.046 0.000 0.992 158 G CA 0.341 45.419 45.100 -0.036 0.000 0.624 158 G HN 0.602 nan 8.290 nan 0.000 0.543 159 E N 0.238 120.415 120.200 -0.039 0.000 2.391 159 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 159 E C 0.657 177.206 176.600 -0.085 0.000 1.187 159 E CA -0.523 55.846 56.400 -0.050 0.000 0.941 159 E CB 0.545 30.225 29.700 -0.033 0.000 1.010 159 E HN 0.347 nan 8.360 nan 0.000 0.458 160 R N 0.927 121.372 120.500 -0.092 0.000 2.215 160 R HA 0.424 4.764 4.340 -0.000 0.000 0.336 160 R C -1.238 174.975 176.300 -0.145 0.000 0.996 160 R CA -0.327 55.701 56.100 -0.120 0.000 0.847 160 R CB 0.854 31.093 30.300 -0.103 0.000 1.127 160 R HN 0.495 nan 8.270 nan 0.000 0.465 161 A N 3.160 125.871 122.820 -0.182 0.000 2.304 161 A HA 0.551 4.871 4.320 -0.000 0.000 0.301 161 A C -0.722 176.713 177.584 -0.248 0.000 1.132 161 A CA -0.344 51.540 52.037 -0.254 0.000 0.819 161 A CB 1.206 20.054 19.000 -0.255 0.000 1.094 161 A HN 0.739 nan 8.150 nan 0.000 0.492 162 T N 2.135 116.472 114.554 -0.362 0.000 3.186 162 T HA 0.463 4.813 4.350 -0.000 0.000 0.320 162 T C -0.848 173.681 174.700 -0.285 0.000 0.955 162 T CA -0.074 61.895 62.100 -0.218 0.000 1.030 162 T CB 0.025 68.809 68.868 -0.140 0.000 1.013 162 T HN 0.382 nan 8.240 nan 0.000 0.454 163 F N 1.334 121.162 119.950 -0.203 0.000 2.399 163 F HA 0.684 5.211 4.527 0.000 0.000 0.328 163 F C 0.960 176.793 175.800 0.055 0.000 1.084 163 F CA -0.828 57.121 58.000 -0.085 0.000 1.053 163 F CB 1.453 40.354 39.000 -0.165 0.000 1.209 163 F HN 0.361 nan 8.300 nan 0.000 0.502 164 S N 0.675 116.613 115.700 0.396 0.000 2.536 164 S HA 0.591 5.061 4.470 -0.000 0.000 0.298 164 S C -1.402 173.498 174.600 0.500 0.000 1.083 164 S CA -0.741 57.692 58.200 0.388 0.000 0.995 164 S CB 1.910 65.239 63.200 0.215 0.000 1.058 164 S HN 0.756 nan 8.310 nan 0.000 0.488 165 c N 2.979 121.864 118.600 0.476 0.000 2.482 165 c HA 0.739 5.309 4.570 -0.000 0.000 0.317 165 c C -0.803 173.464 174.090 0.295 0.000 1.197 165 c CA -0.538 55.996 56.329 0.341 0.000 1.432 165 c CB 0.860 43.513 42.510 0.238 0.000 2.062 165 c HN 0.902 nan 8.230 nan 0.000 0.471 166 R N 3.901 124.529 120.500 0.214 0.000 2.451 166 R HA 0.466 4.806 4.340 -0.000 0.000 0.307 166 R C -0.814 175.586 176.300 0.167 0.000 0.965 166 R CA 0.116 56.325 56.100 0.181 0.000 0.865 166 R CB 1.807 32.189 30.300 0.136 0.000 1.174 166 R HN 0.801 nan 8.270 nan 0.000 0.455 167 S N 1.306 117.121 115.700 0.191 0.000 2.541 167 S HA 0.132 4.602 4.470 -0.000 0.000 0.283 167 S C 1.248 175.942 174.600 0.156 0.000 1.196 167 S CA -0.200 58.104 58.200 0.173 0.000 1.062 167 S CB 1.115 64.446 63.200 0.218 0.000 1.009 167 S HN 0.664 nan 8.310 nan 0.000 0.502 168 S N 3.123 118.932 115.700 0.181 0.000 2.522 168 S HA 0.106 4.576 4.470 -0.000 0.000 0.227 168 S C 0.227 174.929 174.600 0.170 0.000 0.986 168 S CA 0.443 58.750 58.200 0.178 0.000 0.929 168 S CB -0.353 62.972 63.200 0.209 0.000 0.769 168 S HN 0.797 nan 8.310 nan 0.000 0.529 169 H N 0.795 119.889 119.070 0.039 0.000 2.621 169 H HA 0.638 5.194 4.556 0.000 0.000 0.360 169 H C -0.666 174.689 175.328 0.046 0.000 1.163 169 H CA -0.930 55.135 56.048 0.029 0.000 1.194 169 H CB 1.579 31.348 29.762 0.011 0.000 1.649 169 H HN 0.118 nan 8.280 nan 0.000 0.532 170 S N 2.110 117.889 115.700 0.132 0.000 2.455 170 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 170 S C 0.080 174.753 174.600 0.121 0.000 1.216 170 S CA -0.732 57.529 58.200 0.102 0.000 1.055 170 S CB -0.345 62.883 63.200 0.046 0.000 0.939 170 S HN 0.372 nan 8.310 nan 0.000 0.494 171 I N 6.014 126.689 120.570 0.176 0.000 2.227 171 I HA 0.156 4.326 4.170 -0.000 0.000 0.297 171 I C 1.795 177.981 176.117 0.116 0.000 1.173 171 I CA 0.051 61.437 61.300 0.143 0.000 1.356 171 I CB -0.958 37.152 38.000 0.184 0.000 1.485 171 I HN 0.799 nan 8.210 nan 0.000 0.604 172 R N 4.259 124.790 120.500 0.052 0.000 2.075 172 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 172 R C 2.102 178.412 176.300 0.017 0.000 1.126 172 R CA 1.753 57.875 56.100 0.036 0.000 0.963 172 R CB -1.295 29.017 30.300 0.019 0.000 0.858 172 R HN 0.711 nan 8.270 nan 0.000 0.435 173 S N -0.331 115.355 115.700 -0.024 0.000 2.537 173 S HA -0.079 4.391 4.470 -0.000 0.000 0.240 173 S C 1.000 175.568 174.600 -0.054 0.000 0.981 173 S CA 0.782 58.951 58.200 -0.051 0.000 0.948 173 S CB -0.378 62.759 63.200 -0.105 0.000 0.759 173 S HN 0.663 nan 8.310 nan 0.000 0.531 174 R N 0.175 120.660 120.500 -0.023 0.000 3.641 174 R HA -0.128 4.212 4.340 -0.000 0.000 0.286 174 R C -0.567 175.653 176.300 -0.133 0.000 1.153 174 R CA 0.841 56.941 56.100 -0.001 0.000 0.775 174 R CB -1.696 28.636 30.300 0.053 0.000 1.215 174 R HN 0.529 nan 8.270 nan 0.000 0.474 175 R N 0.881 121.190 120.500 -0.319 0.000 4.231 175 R HA 0.218 4.558 4.340 -0.000 0.000 0.250 175 R C -0.305 175.496 176.300 -0.832 0.000 1.600 175 R CA -0.130 55.537 56.100 -0.721 0.000 1.523 175 R CB 0.770 30.472 30.300 -0.997 0.000 1.422 175 R HN -0.099 nan 8.270 nan 0.000 0.759 176 V N 0.672 120.325 119.914 -0.434 0.000 2.630 176 V HA 0.770 4.890 4.120 -0.000 0.000 0.305 176 V C -0.017 176.049 176.094 -0.047 0.000 1.046 176 V CA -0.738 61.325 62.300 -0.396 0.000 0.934 176 V CB 1.848 33.174 31.823 -0.828 0.000 1.003 176 V HN 0.561 nan 8.190 nan 0.000 0.451 177 A N 2.901 125.649 122.820 -0.121 0.000 2.572 177 A HA 0.860 5.180 4.320 -0.000 0.000 0.295 177 A C -2.181 175.176 177.584 -0.379 0.000 1.072 177 A CA -0.586 51.364 52.037 -0.145 0.000 0.691 177 A CB 1.363 20.292 19.000 -0.117 0.000 1.291 177 A HN 0.760 nan 8.150 nan 0.000 0.404 178 W N 0.250 121.352 121.300 -0.331 0.000 2.656 178 W HA 0.683 5.343 4.660 0.000 0.000 0.327 178 W C -1.296 174.972 176.519 -0.418 0.000 1.041 178 W CA 0.036 57.269 57.345 -0.187 0.000 1.229 178 W CB 1.636 31.044 29.460 -0.088 0.000 1.397 178 W HN 0.601 nan 8.180 nan 0.000 0.479 179 Y N 1.277 121.727 120.300 0.250 0.000 2.446 179 Y HA 0.381 4.931 4.550 -0.000 0.000 0.345 179 Y C 0.171 176.070 175.900 -0.001 0.000 0.984 179 Y CA -1.388 56.740 58.100 0.047 0.000 1.058 179 Y CB 1.759 40.148 38.460 -0.119 0.000 1.220 179 Y HN 0.288 nan 8.280 nan 0.000 0.455 180 Q N 2.797 122.560 119.800 -0.062 0.000 2.230 180 Q HA 0.293 4.633 4.340 -0.000 0.000 0.253 180 Q C -1.512 174.393 176.000 -0.159 0.000 0.919 180 Q CA -0.542 55.053 55.803 -0.348 0.000 0.908 180 Q CB 1.009 29.557 28.738 -0.316 0.000 1.245 180 Q HN 0.900 nan 8.270 nan 0.000 0.437 181 H N 3.125 122.035 119.070 -0.267 0.000 3.018 181 H HA 0.293 4.849 4.556 0.000 0.000 0.334 181 H C -1.264 174.026 175.328 -0.064 0.000 0.983 181 H CA -0.648 55.330 56.048 -0.117 0.000 1.363 181 H CB 1.009 30.815 29.762 0.073 0.000 1.668 181 H HN 0.514 nan 8.280 nan 0.000 0.513 182 K N 6.552 126.916 120.400 -0.061 0.000 2.356 182 K HA 0.251 4.571 4.320 -0.000 0.000 0.243 182 K C -2.646 173.830 176.600 -0.205 0.000 1.072 182 K CA -1.900 54.317 56.287 -0.116 0.000 1.014 182 K CB 1.146 33.636 32.500 -0.016 0.000 1.523 182 K HN 0.389 nan 8.250 nan 0.000 0.455 183 P HA -0.194 nan 4.420 nan 0.000 0.259 183 P C 0.860 178.111 177.300 -0.082 0.000 1.155 183 P CA 1.295 64.193 63.100 -0.337 0.000 0.759 183 P CB 0.623 32.197 31.700 -0.210 0.000 0.753 184 G N 2.360 111.176 108.800 0.026 0.000 2.604 184 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.205 184 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.205 184 G C -0.099 174.878 174.900 0.128 0.000 1.186 184 G CA -0.411 44.733 45.100 0.073 0.000 0.753 184 G HN 0.577 nan 8.290 nan 0.000 0.526 185 Q N 0.985 120.857 119.800 0.120 0.000 2.256 185 Q HA 0.686 5.026 4.340 -0.000 0.000 0.232 185 Q C 0.416 176.538 176.000 0.203 0.000 0.965 185 Q CA -0.184 55.700 55.803 0.135 0.000 0.908 185 Q CB 1.343 30.130 28.738 0.082 0.000 1.209 185 Q HN 0.946 nan 8.270 nan 0.000 0.489 186 A N 2.153 125.054 122.820 0.135 0.000 2.488 186 A HA 0.296 4.616 4.320 -0.000 0.000 0.249 186 A C -2.121 175.387 177.584 -0.128 0.000 1.083 186 A CA -1.010 51.072 52.037 0.074 0.000 0.768 186 A CB -0.534 18.529 19.000 0.103 0.000 1.017 186 A HN 0.387 nan 8.150 nan 0.000 0.496 187 P HA 0.283 nan 4.420 nan 0.000 0.270 187 P C -0.245 176.660 177.300 -0.659 0.000 1.227 187 P CA -0.011 62.547 63.100 -0.904 0.000 0.788 187 P CB 0.420 30.848 31.700 -2.121 0.000 0.926 188 R N 1.064 121.312 120.500 -0.420 0.000 2.621 188 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 188 R C -1.307 174.944 176.300 -0.081 0.000 0.998 188 R CA -1.018 54.976 56.100 -0.176 0.000 0.895 188 R CB 0.874 31.091 30.300 -0.139 0.000 1.195 188 R HN 0.318 nan 8.270 nan 0.000 0.450 189 L N 4.709 125.927 121.223 -0.008 0.000 2.367 189 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 189 L C -0.330 176.416 176.870 -0.206 0.000 1.129 189 L CA 0.455 55.214 54.840 -0.135 0.000 0.839 189 L CB 1.597 43.610 42.059 -0.077 0.000 1.133 189 L HN 0.668 nan 8.230 nan 0.000 0.453 190 V N 4.861 124.616 119.914 -0.265 0.000 2.840 190 V HA 0.298 4.418 4.120 -0.000 0.000 0.234 190 V C 0.177 176.157 176.094 -0.189 0.000 1.159 190 V CA 0.202 62.349 62.300 -0.254 0.000 1.194 190 V CB 0.462 32.152 31.823 -0.222 0.000 0.971 190 V HN 0.552 nan 8.190 nan 0.000 0.494 191 I N 1.477 121.964 120.570 -0.139 0.000 2.498 191 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 191 I C -0.743 175.283 176.117 -0.151 0.000 1.032 191 I CA -0.513 60.728 61.300 -0.098 0.000 1.073 191 I CB 1.105 39.163 38.000 0.097 0.000 1.251 191 I HN 0.602 nan 8.210 nan 0.000 0.426 192 H N 1.798 120.712 119.070 -0.260 0.000 2.637 192 H HA 0.699 5.255 4.556 0.000 0.000 0.363 192 H C 0.405 175.688 175.328 -0.074 0.000 1.131 192 H CA -0.652 55.196 56.048 -0.332 0.000 1.183 192 H CB 1.758 30.926 29.762 -0.990 0.000 1.637 192 H HN 0.842 nan 8.280 nan 0.000 0.531 193 G N 1.426 110.341 108.800 0.192 0.000 2.298 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 193 G C 0.704 175.630 174.900 0.043 0.000 1.075 193 G CA 0.500 45.678 45.100 0.129 0.000 0.960 193 G HN 1.468 nan 8.290 nan 0.000 0.502 194 V N -1.803 118.141 119.914 0.051 0.000 0.565 194 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 194 V C 2.652 178.818 176.094 0.120 0.000 1.978 194 V CA 3.601 65.987 62.300 0.143 0.000 3.460 194 V CB -1.884 30.081 31.823 0.237 0.000 0.751 194 V HN 1.218 nan 8.190 nan 0.000 0.781 195 S N -0.661 115.062 115.700 0.038 0.000 2.468 195 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 195 S C 0.641 175.186 174.600 -0.092 0.000 1.051 195 S CA 0.572 58.769 58.200 -0.006 0.000 0.943 195 S CB -0.088 63.110 63.200 -0.002 0.000 0.810 195 S HN 0.728 nan 8.310 nan 0.000 0.509 196 N N 1.871 120.455 118.700 -0.194 0.000 2.340 196 N HA 0.208 4.948 4.740 -0.000 0.000 0.236 196 N C -0.052 175.249 175.510 -0.349 0.000 1.296 196 N CA 0.366 53.217 53.050 -0.333 0.000 0.896 196 N CB 0.266 38.379 38.487 -0.624 0.000 1.127 196 N HN 0.204 nan 8.380 nan 0.000 0.442 197 R N 0.598 120.928 120.500 -0.283 0.000 2.513 197 R HA 0.608 4.948 4.340 -0.000 0.000 0.301 197 R C -1.007 175.212 176.300 -0.134 0.000 0.968 197 R CA -0.786 55.211 56.100 -0.173 0.000 0.872 197 R CB 0.911 31.156 30.300 -0.091 0.000 1.177 197 R HN 0.660 nan 8.270 nan 0.000 0.444 198 A N 2.678 125.433 122.820 -0.108 0.000 2.483 198 A HA 0.161 4.481 4.320 -0.000 0.000 0.238 198 A C 0.094 177.652 177.584 -0.044 0.000 1.070 198 A CA 0.101 52.116 52.037 -0.036 0.000 0.770 198 A CB 0.241 19.193 19.000 -0.080 0.000 1.008 198 A HN 0.859 nan 8.150 nan 0.000 0.497 199 S N 1.314 117.007 115.700 -0.012 0.000 2.531 199 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 199 S C 1.004 175.582 174.600 -0.037 0.000 1.305 199 S CA 0.213 58.402 58.200 -0.019 0.000 1.058 199 S CB 0.658 63.856 63.200 -0.004 0.000 0.899 199 S HN 2.544 nan 8.310 nan 0.000 0.493 200 G N 1.950 110.727 108.800 -0.037 0.000 2.163 200 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 200 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 200 G C -0.211 174.650 174.900 -0.064 0.000 0.991 200 G CA -0.067 45.007 45.100 -0.042 0.000 0.653 200 G HN 0.696 nan 8.290 nan 0.000 0.518 201 I N 1.668 122.193 120.570 -0.074 0.000 2.406 201 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 201 I C 0.887 176.999 176.117 -0.009 0.000 0.999 201 I CA -1.229 60.005 61.300 -0.110 0.000 1.124 201 I CB 1.201 39.083 38.000 -0.196 0.000 1.289 201 I HN 0.189 nan 8.210 nan 0.000 0.441 202 S N 3.465 119.210 115.700 0.075 0.000 2.568 202 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 202 S C 1.278 175.970 174.600 0.154 0.000 1.338 202 S CA 0.556 58.831 58.200 0.126 0.000 1.045 202 S CB 0.601 63.900 63.200 0.165 0.000 0.873 202 S HN 0.752 nan 8.310 nan 0.000 0.516 203 D N 3.371 123.813 120.400 0.071 0.000 2.384 203 D HA -0.033 4.607 4.640 -0.000 0.000 0.222 203 D C 1.843 178.155 176.300 0.020 0.000 0.976 203 D CA 1.029 55.053 54.000 0.040 0.000 0.915 203 D CB -0.430 40.374 40.800 0.008 0.000 0.896 203 D HN 0.781 nan 8.370 nan 0.000 0.523 204 R N -1.342 119.166 120.500 0.013 0.000 2.193 204 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 204 R C -0.149 176.013 176.300 -0.230 0.000 1.110 204 R CA 0.261 56.292 56.100 -0.116 0.000 0.988 204 R CB -0.145 30.055 30.300 -0.167 0.000 0.871 204 R HN 0.415 nan 8.270 nan 0.000 0.458 205 F N 0.686 120.579 119.950 -0.095 0.000 2.390 205 F HA 0.158 4.685 4.527 0.000 0.000 0.361 205 F C 0.523 176.243 175.800 -0.134 0.000 1.124 205 F CA -0.261 57.662 58.000 -0.129 0.000 1.149 205 F CB 1.331 40.260 39.000 -0.118 0.000 1.160 205 F HN -0.195 nan 8.300 nan 0.000 0.501 206 S N 2.854 118.532 115.700 -0.037 0.000 2.536 206 S HA 0.913 5.383 4.470 -0.000 0.000 0.298 206 S C -0.341 174.196 174.600 -0.106 0.000 1.083 206 S CA -0.449 57.716 58.200 -0.059 0.000 0.995 206 S CB 1.586 64.743 63.200 -0.072 0.000 1.058 206 S HN 0.789 nan 8.310 nan 0.000 0.488 207 G N 1.066 109.824 108.800 -0.070 0.000 2.533 207 G HA2 0.770 4.730 3.960 -0.000 0.000 0.304 207 G HA3 0.770 4.730 3.960 -0.000 0.000 0.304 207 G C -0.818 174.101 174.900 0.032 0.000 1.263 207 G CA -0.306 44.764 45.100 -0.050 0.000 0.964 207 G HN 1.639 nan 8.290 nan 0.000 0.479 208 S N -1.315 114.454 115.700 0.115 0.000 2.643 208 S HA 0.914 5.384 4.470 -0.000 0.000 0.266 208 S C -0.143 174.580 174.600 0.205 0.000 1.130 208 S CA 0.323 58.597 58.200 0.125 0.000 0.817 208 S CB 1.311 64.537 63.200 0.044 0.000 1.107 208 S HN 2.716 nan 8.310 nan 0.000 0.471 209 G N -0.102 108.753 108.800 0.092 0.000 2.347 209 G HA2 0.533 4.493 3.960 -0.000 0.000 0.341 209 G HA3 0.533 4.493 3.960 -0.000 0.000 0.341 209 G C -0.543 174.218 174.900 -0.232 0.000 1.287 209 G CA 0.438 45.480 45.100 -0.097 0.000 0.984 209 G HN 2.595 nan 8.290 nan 0.000 0.526 210 S N -2.193 113.139 115.700 -0.614 0.000 2.656 210 S HA 0.838 5.308 4.470 -0.000 0.000 0.265 210 S C 1.339 175.624 174.600 -0.525 0.000 1.110 210 S CA 0.707 58.637 58.200 -0.449 0.000 0.821 210 S CB 0.934 64.048 63.200 -0.143 0.000 1.099 210 S HN 3.035 nan 8.310 nan 0.000 0.471 211 G N 1.355 110.028 108.800 -0.211 0.000 2.672 211 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.332 211 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.332 211 G C 0.938 175.770 174.900 -0.112 0.000 1.213 211 G CA 1.451 46.486 45.100 -0.108 0.000 0.980 211 G HN 1.690 nan 8.290 nan 0.000 0.548 212 T N 1.086 115.560 114.554 -0.134 0.000 3.015 212 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 212 T C -0.081 174.591 174.700 -0.047 0.000 1.057 212 T CA 1.128 63.222 62.100 -0.011 0.000 1.066 212 T CB 0.024 68.900 68.868 0.012 0.000 0.959 212 T HN 0.451 nan 8.240 nan 0.000 0.488 213 D N 0.437 120.670 120.400 -0.278 0.000 2.375 213 D HA 0.583 5.223 4.640 -0.000 0.000 0.247 213 D C -1.011 175.036 176.300 -0.421 0.000 1.061 213 D CA -0.300 53.595 54.000 -0.174 0.000 0.834 213 D CB 1.179 41.932 40.800 -0.077 0.000 1.247 213 D HN 0.102 nan 8.370 nan 0.000 0.489 214 F N 0.056 120.103 119.950 0.161 0.000 2.603 214 F HA 0.628 5.155 4.527 0.000 0.000 0.317 214 F C 0.282 176.294 175.800 0.354 0.000 1.066 214 F CA -0.591 57.552 58.000 0.239 0.000 0.941 214 F CB 2.463 41.621 39.000 0.264 0.000 1.291 214 F HN -0.049 nan 8.300 nan 0.000 0.472 215 T N 2.615 117.482 114.554 0.523 0.000 2.993 215 T HA 0.551 4.901 4.350 -0.000 0.000 0.312 215 T C -1.841 172.794 174.700 -0.109 0.000 1.115 215 T CA -0.489 61.754 62.100 0.238 0.000 1.027 215 T CB 1.877 70.803 68.868 0.096 0.000 1.116 215 T HN 0.484 nan 8.240 nan 0.000 0.464 216 L N 2.372 123.221 121.223 -0.623 0.000 2.346 216 L HA 0.895 5.235 4.340 -0.000 0.000 0.274 216 L C -0.766 175.877 176.870 -0.377 0.000 1.007 216 L CA 0.173 54.470 54.840 -0.905 0.000 0.818 216 L CB 2.031 42.904 42.059 -1.976 0.000 1.284 216 L HN 0.655 nan 8.230 nan 0.000 0.424 217 T N 5.910 120.289 114.554 -0.292 0.000 2.881 217 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 217 T C -0.571 173.947 174.700 -0.302 0.000 1.000 217 T CA -0.210 61.769 62.100 -0.201 0.000 0.978 217 T CB 1.098 69.874 68.868 -0.153 0.000 0.997 217 T HN 0.483 nan 8.240 nan 0.000 0.443 218 I N 2.954 123.321 120.570 -0.339 0.000 2.378 218 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 218 I C 1.784 177.718 176.117 -0.305 0.000 0.992 218 I CA -0.732 60.268 61.300 -0.500 0.000 1.154 218 I CB 2.117 39.736 38.000 -0.636 0.000 1.315 218 I HN 0.794 nan 8.210 nan 0.000 0.448 219 T N 1.587 115.984 114.554 -0.262 0.000 2.770 219 T HA -0.019 4.331 4.350 -0.000 0.000 0.258 219 T C 1.106 175.713 174.700 -0.155 0.000 1.039 219 T CA 0.664 62.661 62.100 -0.172 0.000 1.143 219 T CB -0.165 68.625 68.868 -0.130 0.000 0.866 219 T HN 0.647 nan 8.240 nan 0.000 0.428 220 R N 1.299 121.700 120.500 -0.166 0.000 2.352 220 R HA 0.695 5.035 4.340 -0.000 0.000 0.304 220 R C -0.266 175.935 176.300 -0.165 0.000 1.104 220 R CA -0.705 55.315 56.100 -0.134 0.000 0.991 220 R CB -0.221 30.023 30.300 -0.094 0.000 1.140 220 R HN 0.340 nan 8.270 nan 0.000 0.540 221 V N 3.486 123.294 119.914 -0.176 0.000 2.681 221 V HA 0.003 4.123 4.120 -0.000 0.000 0.306 221 V C 0.506 176.480 176.094 -0.200 0.000 1.077 221 V CA 0.395 62.560 62.300 -0.225 0.000 1.224 221 V CB 0.538 32.239 31.823 -0.203 0.000 0.879 221 V HN 0.832 nan 8.190 nan 0.000 0.494 222 E N 6.305 126.362 120.200 -0.237 0.000 2.285 222 E HA 0.359 4.709 4.350 -0.000 0.000 0.254 222 E C -1.755 174.694 176.600 -0.252 0.000 1.011 222 E CA -1.946 54.358 56.400 -0.161 0.000 0.873 222 E CB 0.791 30.445 29.700 -0.077 0.000 1.229 222 E HN 0.284 nan 8.360 nan 0.000 0.422 223 P HA -0.106 nan 4.420 nan 0.000 0.216 223 P C 0.699 178.029 177.300 0.050 0.000 1.153 223 P CA 1.205 64.339 63.100 0.057 0.000 0.844 223 P CB 0.233 32.003 31.700 0.117 0.000 0.787 224 E N -0.739 119.473 120.200 0.021 0.000 2.359 224 E HA -0.008 4.342 4.350 -0.000 0.000 0.187 224 E C -0.122 176.510 176.600 0.055 0.000 1.081 224 E CA 0.491 56.927 56.400 0.061 0.000 0.929 224 E CB -0.558 29.178 29.700 0.060 0.000 1.086 224 E HN 0.252 nan 8.360 nan 0.000 0.462 225 D N 0.208 120.572 120.400 -0.060 0.000 2.407 225 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 225 D C -0.268 176.082 176.300 0.083 0.000 1.083 225 D CA -0.158 53.870 54.000 0.047 0.000 0.844 225 D CB -0.070 40.702 40.800 -0.047 0.000 0.967 225 D HN 0.157 nan 8.370 nan 0.000 0.506 226 F N 1.620 121.688 119.950 0.197 0.000 2.519 226 F HA 0.390 4.917 4.527 -0.000 0.000 0.375 226 F C 0.987 176.877 175.800 0.150 0.000 1.084 226 F CA -0.208 57.902 58.000 0.183 0.000 1.147 226 F CB 0.395 39.459 39.000 0.107 0.000 1.088 226 F HN -0.158 nan 8.300 nan 0.000 0.555 227 A N 3.381 126.412 122.820 0.351 0.000 2.511 227 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 227 A C -1.497 176.122 177.584 0.059 0.000 1.098 227 A CA -0.940 51.151 52.037 0.091 0.000 0.643 227 A CB 0.839 19.762 19.000 -0.128 0.000 1.302 227 A HN 0.506 nan 8.150 nan 0.000 0.446 228 L N 0.544 121.718 121.223 -0.082 0.000 2.350 228 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 228 L C -1.286 175.402 176.870 -0.303 0.000 1.099 228 L CA -0.143 54.652 54.840 -0.075 0.000 0.808 228 L CB 0.674 42.733 42.059 -0.001 0.000 1.149 228 L HN 0.681 nan 8.230 nan 0.000 0.442 229 Y N 2.006 122.264 120.300 -0.070 0.000 2.350 229 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 229 Y C -0.804 175.073 175.900 -0.037 0.000 0.961 229 Y CA -0.511 57.586 58.100 -0.005 0.000 1.100 229 Y CB 1.463 39.809 38.460 -0.190 0.000 1.179 229 Y HN 0.290 nan 8.280 nan 0.000 0.454 230 Y N 2.059 122.608 120.300 0.415 0.000 2.409 230 Y HA 0.546 5.096 4.550 0.000 0.000 0.343 230 Y C 0.167 176.186 175.900 0.198 0.000 0.973 230 Y CA -1.260 57.047 58.100 0.345 0.000 1.064 230 Y CB 1.399 40.060 38.460 0.334 0.000 1.207 230 Y HN 0.735 nan 8.280 nan 0.000 0.452 231 c N 1.869 120.474 118.600 0.008 0.000 2.358 231 c HA 0.827 5.397 4.570 -0.000 0.000 0.354 231 c C -0.610 173.371 174.090 -0.183 0.000 1.183 231 c CA -0.555 55.410 56.329 -0.606 0.000 2.150 231 c CB 1.350 43.128 42.510 -1.219 0.000 2.361 231 c HN 0.898 nan 8.230 nan 0.000 0.535 232 Q N 0.977 120.608 119.800 -0.282 0.000 2.352 232 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 232 Q C -1.966 173.907 176.000 -0.211 0.000 1.006 232 Q CA -0.343 55.324 55.803 -0.225 0.000 0.880 232 Q CB 2.497 31.138 28.738 -0.161 0.000 1.392 232 Q HN 0.817 nan 8.270 nan 0.000 0.401 233 V N 4.662 124.418 119.914 -0.264 0.000 2.370 233 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 233 V C -0.789 175.144 176.094 -0.268 0.000 1.029 233 V CA -0.554 61.565 62.300 -0.302 0.000 0.870 233 V CB 0.237 31.874 31.823 -0.311 0.000 0.984 233 V HN 0.656 nan 8.190 nan 0.000 0.451 234 Y N 2.622 122.761 120.300 -0.268 0.000 2.524 234 Y HA 1.031 5.581 4.550 -0.000 0.000 0.344 234 Y C 0.323 175.980 175.900 -0.405 0.000 1.012 234 Y CA -0.431 57.477 58.100 -0.320 0.000 1.068 234 Y CB 2.115 40.618 38.460 0.072 0.000 1.249 234 Y HN 0.750 nan 8.280 nan 0.000 0.468 235 G N -0.009 108.413 108.800 -0.630 0.000 2.894 235 G HA2 0.460 4.420 3.960 -0.000 0.000 0.164 235 G HA3 0.460 4.420 3.960 -0.000 0.000 0.164 235 G C -0.283 174.330 174.900 -0.479 0.000 1.180 235 G CA -0.452 44.363 45.100 -0.474 0.000 0.997 235 G HN 0.991 nan 8.290 nan 0.000 0.572 236 A N -1.683 120.753 122.820 -0.639 0.000 2.169 236 A HA 0.650 4.970 4.320 -0.000 0.000 0.210 236 A C 1.797 179.243 177.584 -0.230 0.000 1.168 236 A CA 2.204 53.688 52.037 -0.921 0.000 0.813 236 A CB -0.202 17.903 19.000 -1.492 0.000 0.861 236 A HN 1.850 nan 8.150 nan 0.000 0.481 237 S N -2.062 113.454 115.700 -0.307 0.000 2.551 237 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 237 S C 0.589 175.010 174.600 -0.298 0.000 1.051 237 S CA 0.845 58.987 58.200 -0.097 0.000 1.377 237 S CB -0.266 62.916 63.200 -0.031 0.000 1.208 237 S HN 1.053 nan 8.310 nan 0.000 0.656 238 S N 0.722 116.028 115.700 -0.655 0.000 2.561 238 S HA 0.792 5.262 4.470 -0.000 0.000 0.303 238 S C -1.038 172.942 174.600 -1.033 0.000 1.110 238 S CA -0.458 57.395 58.200 -0.578 0.000 1.034 238 S CB 0.550 63.547 63.200 -0.338 0.000 1.010 238 S HN 0.313 nan 8.310 nan 0.000 0.482 239 Y N 1.678 121.711 120.300 -0.445 0.000 2.354 239 Y HA 0.619 5.169 4.550 -0.000 0.000 0.330 239 Y C 0.301 176.081 175.900 -0.200 0.000 1.011 239 Y CA -0.854 56.997 58.100 -0.415 0.000 1.099 239 Y CB 2.256 40.323 38.460 -0.655 0.000 1.179 239 Y HN 0.650 nan 8.280 nan 0.000 0.442 240 T N -0.034 114.417 114.554 -0.171 0.000 2.916 240 T HA 0.771 5.121 4.350 -0.000 0.000 0.298 240 T C -1.020 173.582 174.700 -0.164 0.000 1.031 240 T CA -0.713 61.376 62.100 -0.018 0.000 0.993 240 T CB 1.003 69.876 68.868 0.007 0.000 1.045 240 T HN 0.207 nan 8.240 nan 0.000 0.454 241 F N 1.074 121.108 119.950 0.140 0.000 2.450 241 F HA 0.724 5.251 4.527 -0.000 0.000 0.328 241 F C 1.390 177.292 175.800 0.171 0.000 1.068 241 F CA -0.466 57.623 58.000 0.149 0.000 1.007 241 F CB 1.095 40.205 39.000 0.184 0.000 1.251 241 F HN 0.978 nan 8.300 nan 0.000 0.492 242 G N 0.215 109.242 108.800 0.379 0.000 2.599 242 G HA2 0.261 4.221 3.960 -0.000 0.000 0.264 242 G HA3 0.261 4.221 3.960 -0.000 0.000 0.264 242 G C 0.435 175.603 174.900 0.445 0.000 1.200 242 G CA -0.466 44.825 45.100 0.318 0.000 0.896 242 G HN 0.657 nan 8.290 nan 0.000 0.536 243 Q N -0.105 119.893 119.800 0.330 0.000 2.378 243 Q HA 0.227 4.567 4.340 -0.000 0.000 0.205 243 Q C 0.807 177.011 176.000 0.340 0.000 0.954 243 Q CA 1.047 57.045 55.803 0.324 0.000 0.901 243 Q CB -0.105 28.761 28.738 0.213 0.000 0.981 243 Q HN 1.809 nan 8.270 nan 0.000 0.483 244 G N 0.141 109.073 108.800 0.219 0.000 2.770 244 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 244 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 244 G C -1.062 173.856 174.900 0.031 0.000 1.180 244 G CA -0.322 44.693 45.100 -0.142 0.000 0.767 244 G HN 0.131 nan 8.290 nan 0.000 0.646 245 T N 2.168 116.790 114.554 0.114 0.000 2.792 245 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 245 T C 0.353 175.233 174.700 0.300 0.000 0.990 245 T CA -0.504 61.762 62.100 0.276 0.000 0.960 245 T CB 1.486 70.674 68.868 0.533 0.000 0.939 245 T HN 0.667 nan 8.240 nan 0.000 0.439 246 K N 3.040 123.563 120.400 0.206 0.000 2.276 246 K HA 0.462 4.782 4.320 -0.000 0.000 0.283 246 K C -0.871 175.888 176.600 0.264 0.000 1.044 246 K CA -0.673 55.737 56.287 0.205 0.000 0.944 246 K CB 0.471 33.042 32.500 0.118 0.000 1.012 246 K HN 0.340 nan 8.250 nan 0.000 0.472 247 L N 5.543 126.990 121.223 0.374 0.000 2.301 247 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 247 L C -0.884 176.227 176.870 0.402 0.000 1.022 247 L CA 0.058 55.130 54.840 0.387 0.000 0.854 247 L CB 0.802 43.191 42.059 0.550 0.000 1.226 247 L HN 0.708 nan 8.230 nan 0.000 0.429 248 E N 3.841 124.181 120.200 0.233 0.000 2.249 248 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 248 E C -0.536 175.953 176.600 -0.185 0.000 0.950 248 E CA -1.122 55.293 56.400 0.025 0.000 0.827 248 E CB 1.551 31.238 29.700 -0.022 0.000 1.220 248 E HN 0.495 nan 8.360 nan 0.000 0.411 249 R N 0.000 120.114 120.500 -0.644 0.000 2.786 249 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 249 R CA 0.000 55.697 56.100 -0.672 0.000 0.921 249 R CB 0.000 29.875 30.300 -0.709 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535