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 2bs3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N 2.716 111.523 108.800 0.012 0.000 2.154 2 G HA2 -0.115 3.851 3.960 0.009 0.000 0.186 2 G HA3 -0.115 3.851 3.960 0.009 0.000 0.186 2 G C -0.192 174.716 174.900 0.013 0.000 1.000 2 G CA 1.094 46.202 45.100 0.012 0.000 0.664 2 G HN 1.236 nan 8.290 nan 0.000 0.513 3 R N -2.049 118.459 120.500 0.013 0.000 1.150 3 R HA -0.120 4.226 4.340 0.009 0.000 0.414 3 R C -0.377 175.929 176.300 0.011 0.000 1.364 3 R CA 0.887 56.995 56.100 0.013 0.000 1.412 3 R CB -0.814 29.496 30.300 0.016 0.000 3.826 3 R HN 0.423 nan 8.270 nan 0.000 0.481 4 M N 3.017 122.623 119.600 0.010 0.000 2.146 4 M HA 0.346 4.832 4.480 0.009 0.000 0.357 4 M C -0.012 176.287 176.300 -0.001 0.000 1.261 4 M CA -0.460 54.843 55.300 0.005 0.000 1.106 4 M CB 0.966 33.571 32.600 0.009 0.000 1.612 4 M HN 0.512 nan 8.290 nan 0.000 0.470 5 L N 2.361 123.576 121.223 -0.013 0.000 2.325 5 L HA 0.491 4.836 4.340 0.009 0.000 0.279 5 L C 0.336 177.188 176.870 -0.030 0.000 1.054 5 L CA -0.505 54.320 54.840 -0.025 0.000 0.804 5 L CB 1.431 43.466 42.059 -0.041 0.000 1.200 5 L HN 0.589 nan 8.230 nan 0.000 0.436 6 T N 3.875 118.409 114.554 -0.033 0.000 2.821 6 T HA 0.474 4.830 4.350 0.009 0.000 0.307 6 T C -0.137 174.542 174.700 -0.034 0.000 1.034 6 T CA -0.352 61.731 62.100 -0.028 0.000 0.953 6 T CB 0.516 69.367 68.868 -0.029 0.000 0.968 6 T HN 0.163 nan 8.240 nan 0.000 0.462 7 I N 4.054 124.626 120.570 0.004 0.000 2.312 7 I HA 0.376 4.552 4.170 0.009 0.000 0.290 7 I C 0.556 176.739 176.117 0.111 0.000 1.008 7 I CA -0.614 60.705 61.300 0.032 0.000 1.226 7 I CB 0.797 38.822 38.000 0.042 0.000 1.371 7 I HN 0.411 nan 8.210 nan 0.000 0.468 8 R N 5.072 125.609 120.500 0.062 0.000 2.295 8 R HA 0.690 5.035 4.340 0.009 0.000 0.324 8 R C -0.938 175.493 176.300 0.218 0.000 0.968 8 R CA -0.635 55.521 56.100 0.094 0.000 0.837 8 R CB 2.195 32.467 30.300 -0.047 0.000 1.133 8 R HN 0.347 nan 8.270 nan 0.000 0.450 9 V N 4.153 124.260 119.914 0.322 0.000 2.604 9 V HA 0.309 4.434 4.120 0.009 0.000 0.305 9 V C -0.412 175.884 176.094 0.335 0.000 1.043 9 V CA -0.986 61.523 62.300 0.348 0.000 0.888 9 V CB 1.706 33.733 31.823 0.341 0.000 0.995 9 V HN 0.587 nan 8.190 nan 0.000 0.429 10 F N 4.915 124.936 119.950 0.119 0.000 2.495 10 F HA 0.462 4.995 4.527 0.010 0.000 0.365 10 F C 0.303 176.010 175.800 -0.155 0.000 1.090 10 F CA 0.267 58.150 58.000 -0.195 0.000 1.235 10 F CB 0.268 39.172 39.000 -0.160 0.000 1.119 10 F HN 0.402 nan 8.300 nan 0.000 0.562 11 K N 6.355 126.217 120.400 -0.896 0.000 2.443 11 K HA 0.394 4.720 4.320 0.009 0.000 0.252 11 K C -2.062 174.091 176.600 -0.745 0.000 0.933 11 K CA -0.984 54.920 56.287 -0.639 0.000 0.792 11 K CB 2.512 34.694 32.500 -0.530 0.000 1.185 11 K HN 0.626 nan 8.250 nan 0.000 0.425 12 Y N 1.568 121.576 120.300 -0.487 0.000 2.357 12 Y HA 0.151 4.706 4.550 0.009 0.000 0.319 12 Y C -2.067 173.795 175.900 -0.064 0.000 1.225 12 Y CA -1.432 56.496 58.100 -0.287 0.000 1.095 12 Y CB 1.468 39.720 38.460 -0.348 0.000 1.302 12 Y HN 0.595 nan 8.280 nan 0.000 0.429 13 D N 8.529 128.683 120.400 -0.410 0.000 2.462 13 D HA 0.404 5.049 4.640 0.009 0.000 0.249 13 D C -1.997 173.927 176.300 -0.628 0.000 1.117 13 D CA -2.426 51.344 54.000 -0.384 0.000 0.900 13 D CB 1.850 42.552 40.800 -0.163 0.000 1.039 13 D HN 0.343 nan 8.370 nan 0.000 0.516 14 P HA -0.149 nan 4.420 nan 0.000 0.223 14 P C 0.832 177.996 177.300 -0.227 0.000 1.144 14 P CA 0.914 63.694 63.100 -0.533 0.000 0.783 14 P CB 0.484 32.005 31.700 -0.298 0.000 0.771 15 Q N -0.667 119.029 119.800 -0.173 0.000 2.432 15 Q HA 0.074 4.419 4.340 0.009 0.000 0.205 15 Q C 0.873 176.828 176.000 -0.074 0.000 0.945 15 Q CA 0.235 55.984 55.803 -0.091 0.000 0.924 15 Q CB 0.124 28.823 28.738 -0.066 0.000 1.016 15 Q HN 0.096 nan 8.270 nan 0.000 0.503 16 S N -0.452 115.190 115.700 -0.097 0.000 2.442 16 S HA 0.457 4.933 4.470 0.009 0.000 0.297 16 S C 0.717 175.295 174.600 -0.036 0.000 1.131 16 S CA -0.305 57.861 58.200 -0.056 0.000 1.092 16 S CB 1.403 64.572 63.200 -0.051 0.000 0.998 16 S HN 0.292 nan 8.310 nan 0.000 0.478 17 A N 4.131 126.944 122.820 -0.012 0.000 2.015 17 A HA -0.008 4.318 4.320 0.009 0.000 0.219 17 A C 1.834 179.432 177.584 0.022 0.000 1.163 17 A CA 1.708 53.750 52.037 0.008 0.000 0.646 17 A CB -0.729 18.276 19.000 0.007 0.000 0.806 17 A HN 1.449 nan 8.150 nan 0.000 0.448 18 V N -2.998 116.925 119.914 0.015 0.000 3.608 18 V HA 0.191 4.317 4.120 0.009 0.000 0.269 18 V C 0.994 177.109 176.094 0.035 0.000 1.245 18 V CA 0.527 62.838 62.300 0.019 0.000 1.138 18 V CB -0.883 30.943 31.823 0.005 0.000 0.841 18 V HN 0.337 nan 8.190 nan 0.000 0.451 19 S N 1.354 117.084 115.700 0.051 0.000 2.549 19 S HA 0.413 4.889 4.470 0.009 0.000 0.279 19 S C -0.166 174.571 174.600 0.229 0.000 1.321 19 S CA -0.265 57.997 58.200 0.104 0.000 1.054 19 S CB 0.270 63.496 63.200 0.044 0.000 0.899 19 S HN 0.711 nan 8.310 nan 0.000 0.497 20 K N 4.469 124.996 120.400 0.212 0.000 2.378 20 K HA 0.474 4.800 4.320 0.009 0.000 0.252 20 K C -2.711 173.973 176.600 0.141 0.000 0.931 20 K CA -2.291 54.081 56.287 0.142 0.000 0.794 20 K CB 1.836 34.344 32.500 0.013 0.000 1.181 20 K HN 0.449 nan 8.250 nan 0.000 0.425 21 P HA -0.032 nan 4.420 nan 0.000 0.267 21 P C -1.130 176.020 177.300 -0.250 0.000 1.205 21 P CA 0.559 63.371 63.100 -0.481 0.000 0.765 21 P CB 0.489 31.752 31.700 -0.729 0.000 0.828 22 H N 0.636 119.372 119.070 -0.556 0.000 2.932 22 H HA 0.423 4.985 4.556 0.009 0.000 0.307 22 H C -1.723 173.315 175.328 -0.482 0.000 1.391 22 H CA -0.848 54.968 56.048 -0.387 0.000 1.130 22 H CB -0.013 29.647 29.762 -0.169 0.000 1.836 22 H HN 0.117 nan 8.280 nan 0.000 0.522 23 F N 0.575 120.484 119.950 -0.068 0.000 2.425 23 F HA 0.446 4.979 4.527 0.010 0.000 0.331 23 F C 0.558 176.333 175.800 -0.041 0.000 1.085 23 F CA -0.439 57.514 58.000 -0.079 0.000 1.028 23 F CB 2.099 41.104 39.000 0.009 0.000 1.177 23 F HN 0.492 nan 8.300 nan 0.000 0.487 24 Q N 1.974 121.840 119.800 0.111 0.000 2.356 24 Q HA 0.401 4.747 4.340 0.009 0.000 0.270 24 Q C -1.412 174.479 176.000 -0.182 0.000 1.058 24 Q CA -0.692 55.081 55.803 -0.052 0.000 0.802 24 Q CB 1.932 30.597 28.738 -0.121 0.000 1.303 24 Q HN 0.672 nan 8.270 nan 0.000 0.444 25 E N 1.973 121.987 120.200 -0.310 0.000 2.202 25 E HA 0.409 4.765 4.350 0.009 0.000 0.272 25 E C -1.544 174.751 176.600 -0.509 0.000 0.951 25 E CA -0.550 55.689 56.400 -0.268 0.000 0.813 25 E CB 1.430 31.061 29.700 -0.115 0.000 1.151 25 E HN 0.433 nan 8.360 nan 0.000 0.398 26 Y N 0.469 120.739 120.300 -0.050 0.000 2.512 26 Y HA 0.353 4.908 4.550 0.009 0.000 0.348 26 Y C -0.192 175.623 175.900 -0.141 0.000 0.990 26 Y CA -1.188 56.840 58.100 -0.120 0.000 1.033 26 Y CB 1.530 39.867 38.460 -0.206 0.000 1.259 26 Y HN 0.088 nan 8.280 nan 0.000 0.461 27 K N 4.012 124.407 120.400 -0.009 0.000 2.293 27 K HA 0.519 4.844 4.320 0.009 0.000 0.267 27 K C -1.224 175.316 176.600 -0.100 0.000 1.010 27 K CA -0.354 55.916 56.287 -0.029 0.000 0.875 27 K CB 1.605 34.116 32.500 0.017 0.000 1.106 27 K HN 0.514 nan 8.250 nan 0.000 0.450 28 I N 1.621 122.136 120.570 -0.092 0.000 2.498 28 I HA 0.228 4.403 4.170 0.009 0.000 0.290 28 I C 0.245 176.339 176.117 -0.038 0.000 1.032 28 I CA -0.752 60.485 61.300 -0.105 0.000 1.073 28 I CB 1.963 39.871 38.000 -0.153 0.000 1.251 28 I HN 0.578 nan 8.210 nan 0.000 0.426 29 E N 5.220 125.416 120.200 -0.006 0.000 2.180 29 E HA 0.105 4.461 4.350 0.009 0.000 0.283 29 E C -0.043 176.556 176.600 -0.003 0.000 1.061 29 E CA -0.305 56.099 56.400 0.006 0.000 0.861 29 E CB 0.983 30.698 29.700 0.024 0.000 1.056 29 E HN 0.606 nan 8.360 nan 0.000 0.407 30 E N 3.019 123.218 120.200 -0.002 0.000 2.398 30 E HA 0.271 4.627 4.350 0.009 0.000 0.263 30 E C -1.229 175.374 176.600 0.004 0.000 1.046 30 E CA -0.156 56.244 56.400 -0.000 0.000 0.908 30 E CB 0.820 30.526 29.700 0.010 0.000 0.963 30 E HN 0.507 nan 8.360 nan 0.000 0.431 31 A N 4.384 127.206 122.820 0.003 0.000 2.479 31 A HA 0.602 4.928 4.320 0.009 0.000 0.296 31 A C -2.610 174.979 177.584 0.008 0.000 1.121 31 A CA -1.685 50.355 52.037 0.004 0.000 0.743 31 A CB 1.206 20.206 19.000 -0.001 0.000 1.323 31 A HN 0.560 nan 8.150 nan 0.000 0.415 32 P HA 0.212 nan 4.420 nan 0.000 0.265 32 P C 0.122 177.429 177.300 0.013 0.000 1.193 32 P CA 0.964 64.070 63.100 0.011 0.000 0.765 32 P CB 0.641 32.346 31.700 0.009 0.000 0.823 33 S N 0.049 115.759 115.700 0.017 0.000 3.587 33 S HA -0.229 4.247 4.470 0.009 0.000 0.337 33 S C 0.327 174.941 174.600 0.024 0.000 1.119 33 S CA 0.518 58.730 58.200 0.020 0.000 0.976 33 S CB -1.575 61.635 63.200 0.017 0.000 0.922 33 S HN 0.632 nan 8.310 nan 0.000 0.503 34 M N 2.430 122.044 119.600 0.022 0.000 2.200 34 M HA 0.288 4.773 4.480 0.009 0.000 0.355 34 M C 0.664 176.983 176.300 0.032 0.000 1.283 34 M CA 0.351 55.660 55.300 0.014 0.000 1.124 34 M CB 0.624 33.224 32.600 0.001 0.000 1.625 34 M HN 0.448 nan 8.290 nan 0.000 0.463 35 T N 1.650 116.221 114.554 0.028 0.000 2.940 35 T HA 0.425 4.781 4.350 0.009 0.000 0.288 35 T C 1.144 175.855 174.700 0.018 0.000 1.045 35 T CA -1.132 61.002 62.100 0.055 0.000 1.018 35 T CB 0.993 69.914 68.868 0.089 0.000 1.151 35 T HN 0.584 nan 8.240 nan 0.000 0.529 36 I N 0.235 120.837 120.570 0.052 0.000 2.454 36 I HA -0.013 4.162 4.170 0.009 0.000 0.254 36 I C 1.978 178.072 176.117 -0.038 0.000 1.156 36 I CA 1.065 62.374 61.300 0.016 0.000 1.433 36 I CB -1.547 36.502 38.000 0.082 0.000 1.082 36 I HN 0.700 nan 8.210 nan 0.000 0.432 37 F N 2.168 121.974 119.950 -0.240 0.000 2.069 37 F HA -0.209 4.324 4.527 0.009 0.000 0.298 37 F C 2.429 177.919 175.800 -0.516 0.000 1.113 37 F CA 1.682 59.239 58.000 -0.739 0.000 1.214 37 F CB -0.497 38.063 39.000 -0.735 0.000 0.978 37 F HN -0.074 nan 8.300 nan 0.000 0.474 38 I N -0.582 119.712 120.570 -0.460 0.000 2.226 38 I HA -0.285 3.891 4.170 0.009 0.000 0.245 38 I C 2.326 178.224 176.117 -0.365 0.000 1.100 38 I CA 1.145 62.168 61.300 -0.463 0.000 1.374 38 I CB -0.635 37.251 38.000 -0.191 0.000 1.057 38 I HN 0.033 nan 8.210 nan 0.000 0.413 39 V N 1.162 120.916 119.914 -0.267 0.000 2.255 39 V HA -0.294 3.832 4.120 0.009 0.000 0.247 39 V C 2.401 178.315 176.094 -0.301 0.000 1.051 39 V CA 1.841 63.999 62.300 -0.235 0.000 1.018 39 V CB -0.500 31.214 31.823 -0.183 0.000 0.641 39 V HN 0.368 nan 8.190 nan 0.000 0.445 40 L N 0.033 121.028 121.223 -0.379 0.000 2.083 40 L HA -0.164 4.182 4.340 0.009 0.000 0.209 40 L C 2.425 179.078 176.870 -0.362 0.000 1.083 40 L CA 1.443 55.985 54.840 -0.496 0.000 0.752 40 L CB -0.681 40.866 42.059 -0.854 0.000 0.899 40 L HN 0.419 nan 8.230 nan 0.000 0.433 41 N N -0.282 118.177 118.700 -0.401 0.000 2.270 41 N HA -0.105 4.641 4.740 0.009 0.000 0.181 41 N C 1.912 177.358 175.510 -0.106 0.000 1.016 41 N CA 1.157 54.091 53.050 -0.194 0.000 0.870 41 N CB -0.015 38.203 38.487 -0.448 0.000 0.979 41 N HN 0.364 nan 8.380 nan 0.000 0.431 42 M N 0.456 119.966 119.600 -0.150 0.000 2.132 42 M HA -0.069 4.416 4.480 0.009 0.000 0.263 42 M C 2.032 178.375 176.300 0.073 0.000 1.065 42 M CA 1.226 56.506 55.300 -0.035 0.000 1.122 42 M CB -0.190 32.381 32.600 -0.048 0.000 1.365 42 M HN 0.049 nan 8.290 nan 0.000 0.411 43 I N -0.454 120.085 120.570 -0.053 0.000 2.179 43 I HA -0.334 3.841 4.170 0.009 0.000 0.242 43 I C 2.656 178.823 176.117 0.083 0.000 1.088 43 I CA 1.367 62.625 61.300 -0.070 0.000 1.357 43 I CB -0.514 37.224 38.000 -0.436 0.000 1.051 43 I HN 0.326 nan 8.210 nan 0.000 0.409 44 R N 1.381 121.947 120.500 0.111 0.000 2.070 44 R HA -0.197 4.149 4.340 0.009 0.000 0.233 44 R C 2.044 178.403 176.300 0.098 0.000 1.137 44 R CA 1.856 58.047 56.100 0.151 0.000 0.945 44 R CB -0.168 30.281 30.300 0.249 0.000 0.845 44 R HN 0.379 nan 8.270 nan 0.000 0.430 45 E N -0.997 119.250 120.200 0.078 0.000 2.285 45 E HA -0.085 4.271 4.350 0.009 0.000 0.194 45 E C 1.256 177.871 176.600 0.025 0.000 0.997 45 E CA 1.538 57.963 56.400 0.042 0.000 0.845 45 E CB 0.387 30.098 29.700 0.019 0.000 0.782 45 E HN 0.617 nan 8.360 nan 0.000 0.491 46 T N -3.476 111.110 114.554 0.054 0.000 2.969 46 T HA 0.095 4.451 4.350 0.009 0.000 0.258 46 T C 1.149 175.731 174.700 -0.196 0.000 0.962 46 T CA -0.260 61.790 62.100 -0.083 0.000 0.903 46 T CB -0.009 68.757 68.868 -0.170 0.000 1.177 46 T HN 0.042 nan 8.240 nan 0.000 0.511 47 Y N 1.073 121.392 120.300 0.032 0.000 2.664 47 Y HA 0.515 5.070 4.550 0.009 0.000 0.278 47 Y C 0.136 176.111 175.900 0.125 0.000 1.130 47 Y CA -0.549 57.602 58.100 0.087 0.000 1.260 47 Y CB 0.707 39.245 38.460 0.128 0.000 1.369 47 Y HN 0.204 nan 8.280 nan 0.000 0.499 48 D N 0.221 120.782 120.400 0.268 0.000 2.337 48 D HA 0.211 4.856 4.640 0.009 0.000 0.238 48 D C -2.567 173.817 176.300 0.140 0.000 1.331 48 D CA -1.914 52.219 54.000 0.223 0.000 0.967 48 D CB 1.425 42.444 40.800 0.366 0.000 1.382 48 D HN -0.087 nan 8.370 nan 0.000 0.549 49 P HA 0.004 nan 4.420 nan 0.000 0.242 49 P C 0.620 177.938 177.300 0.030 0.000 1.197 49 P CA 0.376 63.507 63.100 0.052 0.000 0.765 49 P CB 0.590 32.310 31.700 0.034 0.000 0.936 50 D N -0.315 120.121 120.400 0.059 0.000 2.162 50 D HA -0.080 4.566 4.640 0.009 0.000 0.203 50 D C 0.778 177.096 176.300 0.030 0.000 0.967 50 D CA 0.005 54.031 54.000 0.043 0.000 0.840 50 D CB -0.513 40.330 40.800 0.071 0.000 0.972 50 D HN -0.058 nan 8.370 nan 0.000 0.482 51 L N 1.656 122.924 121.223 0.075 0.000 2.628 51 L HA 0.103 4.448 4.340 0.009 0.000 0.274 51 L C -0.818 176.033 176.870 -0.033 0.000 1.209 51 L CA 0.416 55.316 54.840 0.100 0.000 0.930 51 L CB -0.006 42.181 42.059 0.215 0.000 1.183 51 L HN -0.007 nan 8.230 nan 0.000 0.492 52 N N 5.256 123.950 118.700 -0.010 0.000 2.456 52 N HA 0.724 5.470 4.740 0.009 0.000 0.288 52 N C -1.124 174.398 175.510 0.021 0.000 1.059 52 N CA -0.052 52.923 53.050 -0.125 0.000 0.946 52 N CB 0.974 39.430 38.487 -0.051 0.000 1.150 52 N HN 0.461 nan 8.380 nan 0.000 0.479 53 F N -1.789 118.171 119.950 0.017 0.000 2.741 53 F HA 0.523 5.055 4.527 0.009 0.000 0.311 53 F C -1.688 174.068 175.800 -0.074 0.000 1.149 53 F CA -1.200 56.775 58.000 -0.042 0.000 0.930 53 F CB 1.368 40.357 39.000 -0.018 0.000 1.312 53 F HN 0.117 nan 8.300 nan 0.000 0.450 54 D N 1.664 122.104 120.400 0.067 0.000 2.549 54 D HA 0.489 5.134 4.640 0.009 0.000 0.251 54 D C -1.591 174.590 176.300 -0.198 0.000 1.153 54 D CA 0.143 54.135 54.000 -0.013 0.000 0.861 54 D CB 2.260 43.026 40.800 -0.056 0.000 1.207 54 D HN 0.320 nan 8.370 nan 0.000 0.543 55 F N 0.839 120.932 119.950 0.238 0.000 2.563 55 F HA 0.373 4.906 4.527 0.010 0.000 0.316 55 F C 0.836 176.691 175.800 0.091 0.000 1.076 55 F CA -0.685 57.417 58.000 0.171 0.000 0.921 55 F CB 2.064 41.258 39.000 0.323 0.000 1.209 55 F HN 0.086 nan 8.300 nan 0.000 0.462 56 V N -0.271 119.769 119.914 0.210 0.000 4.178 56 V HA -0.104 4.022 4.120 0.009 0.000 0.173 56 V C 1.600 177.706 176.094 0.021 0.000 1.265 56 V CA 0.738 63.096 62.300 0.098 0.000 1.269 56 V CB 0.424 32.275 31.823 0.046 0.000 1.466 56 V HN 0.961 nan 8.190 nan 0.000 0.573 57 C N 1.885 121.174 119.300 -0.018 0.000 2.464 57 C HA 0.156 4.622 4.460 0.009 0.000 0.278 57 C C 1.945 176.835 174.990 -0.166 0.000 1.375 57 C CA 0.572 59.550 59.018 -0.068 0.000 1.761 57 C CB -0.965 26.744 27.740 -0.050 0.000 1.944 57 C HN 0.874 nan 8.230 nan 0.000 0.509 58 R N 0.673 121.027 120.500 -0.243 0.000 3.847 58 R HA -0.206 4.140 4.340 0.009 0.000 0.304 58 R C 0.239 176.355 176.300 -0.307 0.000 1.203 58 R CA 1.528 57.314 56.100 -0.522 0.000 0.835 58 R CB -2.655 26.891 30.300 -1.257 0.000 1.253 58 R HN 1.124 nan 8.270 nan 0.000 0.516 59 A N -0.292 122.434 122.820 -0.156 0.000 2.603 59 A HA 0.650 4.976 4.320 0.009 0.000 0.277 59 A C 1.620 179.171 177.584 -0.055 0.000 1.158 59 A CA 0.352 52.331 52.037 -0.096 0.000 0.962 59 A CB 0.275 19.230 19.000 -0.075 0.000 1.189 59 A HN 1.573 nan 8.150 nan 0.000 0.552 60 G N -0.160 108.614 108.800 -0.044 0.000 2.160 60 G HA2 -0.271 3.695 3.960 0.009 0.000 0.251 60 G HA3 -0.271 3.695 3.960 0.009 0.000 0.251 60 G C 0.641 175.522 174.900 -0.031 0.000 1.008 60 G CA 0.786 45.870 45.100 -0.025 0.000 0.724 60 G HN 0.551 nan 8.290 nan 0.000 0.514 61 I N -0.339 120.209 120.570 -0.036 0.000 3.939 61 I HA 0.043 4.218 4.170 0.009 0.000 0.313 61 I C 2.618 178.708 176.117 -0.045 0.000 1.274 61 I CA 0.958 62.236 61.300 -0.036 0.000 1.301 61 I CB 0.198 38.181 38.000 -0.028 0.000 1.105 61 I HN 0.519 nan 8.210 nan 0.000 0.427 62 C N -0.394 118.878 119.300 -0.046 0.000 2.674 62 C HA 0.510 4.976 4.460 0.009 0.000 0.276 62 C C 1.839 176.781 174.990 -0.081 0.000 1.300 62 C CA 0.204 59.189 59.018 -0.055 0.000 1.732 62 C CB -0.372 27.345 27.740 -0.038 0.000 2.076 62 C HN 0.621 nan 8.230 nan 0.000 0.548 63 G N 1.176 109.930 108.800 -0.078 0.000 2.143 63 G HA2 -0.317 3.649 3.960 0.009 0.000 0.249 63 G HA3 -0.317 3.649 3.960 0.009 0.000 0.249 63 G C 0.996 175.831 174.900 -0.109 0.000 0.981 63 G CA 0.983 46.021 45.100 -0.104 0.000 0.665 63 G HN 0.860 nan 8.290 nan 0.000 0.528 64 S N -0.657 114.993 115.700 -0.083 0.000 2.395 64 S HA -0.049 4.427 4.470 0.009 0.000 0.225 64 S C 2.338 176.851 174.600 -0.145 0.000 1.027 64 S CA 2.071 60.215 58.200 -0.093 0.000 0.965 64 S CB -0.515 62.656 63.200 -0.048 0.000 0.812 64 S HN 1.497 nan 8.310 nan 0.000 0.482 65 C N 2.207 121.415 119.300 -0.154 0.000 2.396 65 C HA 0.692 5.157 4.460 0.009 0.000 0.334 65 C C 1.231 176.125 174.990 -0.161 0.000 1.313 65 C CA -1.202 57.649 59.018 -0.278 0.000 1.719 65 C CB -1.876 25.676 27.740 -0.314 0.000 1.893 65 C HN 0.445 nan 8.230 nan 0.000 0.589 66 G N 1.859 110.592 108.800 -0.111 0.000 2.441 66 G HA2 0.516 4.482 3.960 0.009 0.000 0.243 66 G HA3 0.516 4.482 3.960 0.009 0.000 0.243 66 G C -0.557 174.310 174.900 -0.055 0.000 1.281 66 G CA 0.122 45.187 45.100 -0.059 0.000 0.854 66 G HN 0.937 nan 8.290 nan 0.000 0.560 67 M N 1.149 120.740 119.600 -0.014 0.000 2.790 67 M HA 0.452 4.937 4.480 0.009 0.000 0.272 67 M C -1.093 175.221 176.300 0.023 0.000 1.168 67 M CA -1.146 54.152 55.300 -0.002 0.000 0.829 67 M CB 1.692 34.284 32.600 -0.014 0.000 1.675 67 M HN 0.197 nan 8.290 nan 0.000 0.505 68 M N 2.881 122.494 119.600 0.022 0.000 2.143 68 M HA 0.464 4.949 4.480 0.009 0.000 0.348 68 M C -1.001 175.326 176.300 0.045 0.000 1.375 68 M CA 0.053 55.374 55.300 0.034 0.000 1.124 68 M CB -0.363 32.249 32.600 0.020 0.000 1.669 68 M HN 0.619 nan 8.290 nan 0.000 0.469 69 I N 4.659 125.267 120.570 0.064 0.000 2.390 69 I HA 0.212 4.388 4.170 0.009 0.000 0.283 69 I C -0.025 176.158 176.117 0.110 0.000 1.016 69 I CA -0.585 60.754 61.300 0.066 0.000 1.151 69 I CB 0.867 38.931 38.000 0.107 0.000 1.293 69 I HN 0.652 nan 8.210 nan 0.000 0.458 70 N N 5.081 123.820 118.700 0.064 0.000 2.727 70 N HA -0.198 4.548 4.740 0.009 0.000 0.249 70 N C 0.883 176.446 175.510 0.089 0.000 1.048 70 N CA 1.436 54.541 53.050 0.092 0.000 0.714 70 N CB -0.909 37.704 38.487 0.210 0.000 0.959 70 N HN 1.123 nan 8.380 nan 0.000 0.544 71 G N -1.953 106.885 108.800 0.064 0.000 2.199 71 G HA2 -0.335 3.630 3.960 0.009 0.000 0.254 71 G HA3 -0.335 3.630 3.960 0.009 0.000 0.254 71 G C -0.076 174.853 174.900 0.050 0.000 0.982 71 G CA 0.415 45.545 45.100 0.050 0.000 0.632 71 G HN 0.403 nan 8.290 nan 0.000 0.529 72 R N 0.681 121.220 120.500 0.065 0.000 2.480 72 R HA 0.456 4.802 4.340 0.009 0.000 0.306 72 R C -2.767 173.568 176.300 0.058 0.000 0.958 72 R CA -2.291 53.844 56.100 0.058 0.000 0.861 72 R CB 1.975 32.312 30.300 0.063 0.000 1.171 72 R HN 0.159 nan 8.270 nan 0.000 0.445 73 P HA 0.100 nan 4.420 nan 0.000 0.271 73 P C -0.814 176.515 177.300 0.049 0.000 1.233 73 P CA 0.128 63.257 63.100 0.049 0.000 0.764 73 P CB 0.838 32.570 31.700 0.053 0.000 0.825 74 S N 2.684 118.414 115.700 0.051 0.000 2.651 74 S HA 0.492 4.967 4.470 0.009 0.000 0.279 74 S C -0.355 174.272 174.600 0.045 0.000 1.148 74 S CA -0.942 57.289 58.200 0.053 0.000 0.837 74 S CB 1.075 64.323 63.200 0.080 0.000 1.138 74 S HN 0.267 nan 8.310 nan 0.000 0.478 75 L N 2.081 123.332 121.223 0.046 0.000 2.283 75 L HA 0.386 4.732 4.340 0.009 0.000 0.287 75 L C 1.472 178.402 176.870 0.100 0.000 1.073 75 L CA -0.521 54.348 54.840 0.049 0.000 0.822 75 L CB 0.812 42.892 42.059 0.035 0.000 1.186 75 L HN 1.021 nan 8.230 nan 0.000 0.436 76 A N 2.898 125.797 122.820 0.132 0.000 1.940 76 A HA -0.212 4.114 4.320 0.009 0.000 0.219 76 A C 2.219 179.982 177.584 0.298 0.000 1.176 76 A CA 1.909 54.083 52.037 0.228 0.000 0.631 76 A CB -0.791 18.378 19.000 0.281 0.000 0.814 76 A HN 0.985 nan 8.150 nan 0.000 0.446 77 C N -2.076 117.435 119.300 0.352 0.000 2.437 77 C HA 0.196 4.662 4.460 0.009 0.000 0.283 77 C C 2.182 177.217 174.990 0.076 0.000 1.424 77 C CA 0.776 59.898 59.018 0.172 0.000 1.782 77 C CB -1.347 26.416 27.740 0.038 0.000 1.833 77 C HN 0.528 nan 8.230 nan 0.000 0.532 78 R N 0.385 120.937 120.500 0.086 0.000 2.432 78 R HA 0.163 4.509 4.340 0.009 0.000 0.260 78 R C -0.287 176.058 176.300 0.074 0.000 0.935 78 R CA 0.029 56.162 56.100 0.055 0.000 1.080 78 R CB 0.326 30.646 30.300 0.033 0.000 1.155 78 R HN 0.462 nan 8.270 nan 0.000 0.531 79 T N 1.454 116.077 114.554 0.114 0.000 2.749 79 T HA 0.373 4.728 4.350 0.009 0.000 0.287 79 T C -0.246 174.556 174.700 0.169 0.000 0.970 79 T CA -0.364 61.829 62.100 0.155 0.000 0.980 79 T CB 1.422 70.416 68.868 0.210 0.000 0.924 79 T HN 0.045 nan 8.240 nan 0.000 0.456 80 L N 3.253 124.575 121.223 0.165 0.000 2.289 80 L HA 0.310 4.656 4.340 0.009 0.000 0.285 80 L C 2.133 179.167 176.870 0.273 0.000 1.049 80 L CA -0.746 54.184 54.840 0.150 0.000 0.804 80 L CB 1.202 43.308 42.059 0.077 0.000 1.195 80 L HN 0.806 nan 8.230 nan 0.000 0.428 81 T N -1.607 113.077 114.554 0.216 0.000 2.833 81 T HA -0.211 4.145 4.350 0.009 0.000 0.269 81 T C 1.679 176.561 174.700 0.304 0.000 1.054 81 T CA 1.177 63.438 62.100 0.269 0.000 1.135 81 T CB -0.120 68.802 68.868 0.089 0.000 0.869 81 T HN 0.630 nan 8.240 nan 0.000 0.466 82 K N 1.327 121.821 120.400 0.156 0.000 2.113 82 K HA -0.206 4.119 4.320 0.009 0.000 0.208 82 K C 1.261 177.891 176.600 0.050 0.000 1.047 82 K CA 1.921 58.260 56.287 0.088 0.000 0.928 82 K CB -0.400 32.126 32.500 0.043 0.000 0.716 82 K HN 0.298 nan 8.250 nan 0.000 0.446 83 D N -0.123 120.270 120.400 -0.013 0.000 2.378 83 D HA -0.070 4.575 4.640 0.009 0.000 0.227 83 D C -0.441 175.590 176.300 -0.447 0.000 1.012 83 D CA 0.674 54.525 54.000 -0.250 0.000 0.905 83 D CB -0.054 40.516 40.800 -0.384 0.000 0.895 83 D HN 0.142 nan 8.370 nan 0.000 0.532 84 F N 0.987 120.937 119.950 0.000 0.000 2.319 84 F HA 0.173 4.706 4.527 0.009 0.000 0.356 84 F C 0.732 176.531 175.800 -0.002 0.000 1.100 84 F CA -1.142 56.858 58.000 -0.001 0.000 1.220 84 F CB 0.701 39.700 39.000 -0.001 0.000 1.506 84 F HN -0.344 nan 8.300 nan 0.000 0.512 85 E N 2.697 122.943 120.200 0.077 0.000 1.795 85 E HA 0.032 4.388 4.350 0.009 0.000 0.261 85 E C 0.262 176.903 176.600 0.068 0.000 1.238 85 E CA 0.848 57.281 56.400 0.055 0.000 1.001 85 E CB -0.112 29.597 29.700 0.015 0.000 1.065 85 E HN 0.618 nan 8.360 nan 0.000 0.418 86 D N 2.362 122.810 120.400 0.081 0.000 2.092 86 D HA -0.070 4.575 4.640 0.009 0.000 0.775 86 D C 0.978 177.309 176.300 0.052 0.000 0.464 86 D CA 0.908 54.945 54.000 0.062 0.000 1.291 86 D CB -0.624 40.221 40.800 0.074 0.000 1.165 86 D HN 0.579 nan 8.370 nan 0.000 0.355 87 G N 1.159 110.003 108.800 0.074 0.000 2.162 87 G HA2 -0.246 3.720 3.960 0.009 0.000 0.260 87 G HA3 -0.246 3.720 3.960 0.009 0.000 0.260 87 G C 0.179 175.077 174.900 -0.004 0.000 0.976 87 G CA 0.720 45.842 45.100 0.037 0.000 0.655 87 G HN 0.571 nan 8.290 nan 0.000 0.533 88 V N 1.570 121.481 119.914 -0.005 0.000 2.357 88 V HA 0.637 4.763 4.120 0.009 0.000 0.284 88 V C 0.300 176.326 176.094 -0.113 0.000 1.018 88 V CA -0.603 61.668 62.300 -0.048 0.000 0.841 88 V CB 1.536 33.341 31.823 -0.031 0.000 0.991 88 V HN 0.303 nan 8.190 nan 0.000 0.437 89 I N 3.894 124.354 120.570 -0.184 0.000 2.418 89 I HA 0.412 4.587 4.170 0.009 0.000 0.287 89 I C 0.017 176.033 176.117 -0.168 0.000 1.008 89 I CA -0.174 60.940 61.300 -0.310 0.000 1.104 89 I CB 2.109 39.816 38.000 -0.489 0.000 1.264 89 I HN 0.454 nan 8.210 nan 0.000 0.438 90 T N 7.376 121.855 114.554 -0.125 0.000 2.758 90 T HA 0.569 4.924 4.350 0.009 0.000 0.285 90 T C -0.190 174.519 174.700 0.015 0.000 0.981 90 T CA -0.418 61.657 62.100 -0.041 0.000 0.965 90 T CB 0.803 69.631 68.868 -0.066 0.000 0.927 90 T HN 0.275 nan 8.240 nan 0.000 0.448 91 L N 4.721 125.997 121.223 0.088 0.000 2.296 91 L HA 0.639 4.985 4.340 0.009 0.000 0.286 91 L C -0.556 176.422 176.870 0.179 0.000 1.023 91 L CA -0.807 54.092 54.840 0.099 0.000 0.812 91 L CB 1.087 43.191 42.059 0.075 0.000 1.223 91 L HN 0.369 nan 8.230 nan 0.000 0.421 92 L N 4.494 125.781 121.223 0.107 0.000 2.354 92 L HA 0.639 4.985 4.340 0.009 0.000 0.264 92 L C -2.309 174.540 176.870 -0.036 0.000 1.008 92 L CA -1.953 52.906 54.840 0.033 0.000 0.819 92 L CB 2.770 44.818 42.059 -0.019 0.000 1.339 92 L HN 0.355 nan 8.230 nan 0.000 0.420 93 P HA 0.123 nan 4.420 nan 0.000 0.274 93 P C -0.743 176.519 177.300 -0.064 0.000 1.246 93 P CA -0.393 62.667 63.100 -0.068 0.000 0.795 93 P CB 0.823 32.479 31.700 -0.074 0.000 1.006 94 L N 2.900 124.126 121.223 0.006 0.000 2.499 94 L HA 0.149 4.495 4.340 0.009 0.000 0.273 94 L C -1.359 175.559 176.870 0.080 0.000 1.195 94 L CA -1.426 53.457 54.840 0.073 0.000 0.882 94 L CB -0.176 41.986 42.059 0.172 0.000 1.133 94 L HN 0.305 nan 8.230 nan 0.000 0.483 95 P HA 0.172 nan 4.420 nan 0.000 0.277 95 P C 0.126 177.353 177.300 -0.122 0.000 1.271 95 P CA 0.007 63.074 63.100 -0.057 0.000 0.795 95 P CB 1.240 32.891 31.700 -0.081 0.000 1.101 96 A N -2.166 120.524 122.820 -0.217 0.000 3.396 96 A HA -0.202 4.123 4.320 0.009 0.000 0.267 96 A C -0.169 176.980 177.584 -0.725 0.000 1.139 96 A CA 1.030 52.790 52.037 -0.462 0.000 1.115 96 A CB -2.770 15.863 19.000 -0.611 0.000 1.133 96 A HN 0.377 nan 8.150 nan 0.000 0.920 97 F N -0.579 119.271 119.950 -0.167 0.000 2.577 97 F HA 0.573 5.106 4.527 0.009 0.000 0.318 97 F C 0.397 176.168 175.800 -0.049 0.000 1.065 97 F CA -0.607 57.312 58.000 -0.135 0.000 0.929 97 F CB 1.320 40.259 39.000 -0.102 0.000 1.237 97 F HN 0.168 nan 8.300 nan 0.000 0.468 98 K N 2.307 122.831 120.400 0.207 0.000 2.416 98 K HA 0.276 4.602 4.320 0.009 0.000 0.283 98 K C -0.772 175.905 176.600 0.128 0.000 1.037 98 K CA -0.456 55.913 56.287 0.137 0.000 0.995 98 K CB 0.464 33.042 32.500 0.131 0.000 0.938 98 K HN 0.609 nan 8.250 nan 0.000 0.475 99 L N 6.021 127.308 121.223 0.107 0.000 2.367 99 L HA 0.150 4.496 4.340 0.009 0.000 0.275 99 L C 0.562 177.478 176.870 0.077 0.000 1.129 99 L CA 0.520 55.423 54.840 0.105 0.000 0.839 99 L CB 0.721 42.870 42.059 0.150 0.000 1.133 99 L HN 0.810 nan 8.230 nan 0.000 0.453 100 I N 2.522 123.129 120.570 0.061 0.000 2.681 100 I HA 0.190 4.366 4.170 0.009 0.000 0.247 100 I C 0.353 176.477 176.117 0.011 0.000 1.091 100 I CA 0.103 61.420 61.300 0.029 0.000 1.442 100 I CB 0.123 38.135 38.000 0.021 0.000 1.219 100 I HN 0.578 nan 8.210 nan 0.000 0.451 101 K N 0.384 120.807 120.400 0.038 0.000 2.600 101 K HA 0.119 4.445 4.320 0.009 0.000 0.262 101 K C -1.256 175.405 176.600 0.102 0.000 0.935 101 K CA -0.490 55.819 56.287 0.036 0.000 0.866 101 K CB 1.258 33.750 32.500 -0.014 0.000 1.354 101 K HN 0.081 nan 8.250 nan 0.000 0.419 102 D N 0.954 121.452 120.400 0.163 0.000 4.207 102 D HA -0.314 4.332 4.640 0.009 0.000 0.160 102 D C 0.878 177.359 176.300 0.301 0.000 0.724 102 D CA 2.232 56.373 54.000 0.234 0.000 1.104 102 D CB -0.538 40.348 40.800 0.143 0.000 0.509 102 D HN 0.554 nan 8.370 nan 0.000 0.475 103 L N 0.011 121.362 121.223 0.214 0.000 2.607 103 L HA 0.190 4.535 4.340 0.009 0.000 0.228 103 L C 0.943 177.868 176.870 0.092 0.000 1.123 103 L CA 0.037 54.972 54.840 0.159 0.000 0.890 103 L CB 0.313 42.472 42.059 0.168 0.000 1.103 103 L HN 0.024 nan 8.230 nan 0.000 0.468 104 S N 1.043 116.795 115.700 0.086 0.000 2.438 104 S HA 0.524 5.000 4.470 0.009 0.000 0.293 104 S C -0.273 174.347 174.600 0.033 0.000 1.141 104 S CA -0.629 57.593 58.200 0.036 0.000 1.080 104 S CB 0.816 64.026 63.200 0.017 0.000 0.978 104 S HN 0.098 nan 8.310 nan 0.000 0.479 105 V N 1.963 121.879 119.914 0.003 0.000 3.126 105 V HA 0.667 4.793 4.120 0.009 0.000 0.314 105 V C -0.717 175.372 176.094 -0.008 0.000 1.138 105 V CA -1.069 61.243 62.300 0.020 0.000 1.034 105 V CB 1.959 33.805 31.823 0.038 0.000 1.075 105 V HN 0.696 nan 8.190 nan 0.000 0.442 106 D N 1.552 121.980 120.400 0.047 0.000 2.500 106 D HA 0.318 4.964 4.640 0.009 0.000 0.219 106 D C 1.235 177.570 176.300 0.057 0.000 1.137 106 D CA 0.565 54.602 54.000 0.062 0.000 0.946 106 D CB 1.093 41.963 40.800 0.117 0.000 1.022 106 D HN 0.927 nan 8.370 nan 0.000 0.518 107 T N -0.693 113.789 114.554 -0.120 0.000 2.939 107 T HA 0.064 4.420 4.350 0.009 0.000 0.254 107 T C 2.036 176.909 174.700 0.288 0.000 1.041 107 T CA 0.646 62.613 62.100 -0.222 0.000 1.142 107 T CB -0.317 68.298 68.868 -0.422 0.000 0.874 107 T HN 0.221 nan 8.240 nan 0.000 0.452 108 G N 2.359 111.261 108.800 0.170 0.000 2.513 108 G HA2 -0.293 3.672 3.960 0.009 0.000 0.219 108 G HA3 -0.293 3.672 3.960 0.009 0.000 0.219 108 G C 1.701 176.745 174.900 0.240 0.000 1.160 108 G CA 0.984 46.201 45.100 0.195 0.000 0.767 108 G HN 0.499 nan 8.290 nan 0.000 0.571 109 N N -0.632 118.190 118.700 0.203 0.000 2.331 109 N HA -0.067 4.678 4.740 0.009 0.000 0.180 109 N C 1.719 177.338 175.510 0.181 0.000 1.019 109 N CA 0.847 53.996 53.050 0.165 0.000 0.881 109 N CB -0.274 38.289 38.487 0.127 0.000 0.972 109 N HN 0.638 nan 8.380 nan 0.000 0.435 110 W N 1.049 122.433 121.300 0.139 0.000 2.381 110 W HA -0.007 4.660 4.660 0.012 0.000 0.301 110 W C 1.635 178.166 176.519 0.021 0.000 1.205 110 W CA 0.869 58.265 57.345 0.085 0.000 1.285 110 W CB -0.520 29.042 29.460 0.170 0.000 1.133 110 W HN -0.135 nan 8.180 nan 0.000 0.521 111 F N 1.389 121.463 119.950 0.207 0.000 2.134 111 F HA -0.239 4.294 4.527 0.010 0.000 0.299 111 F C 2.253 177.977 175.800 -0.127 0.000 1.097 111 F CA 1.907 59.913 58.000 0.011 0.000 1.264 111 F CB -1.058 38.049 39.000 0.179 0.000 1.001 111 F HN -0.140 nan 8.300 nan 0.000 0.479 112 N N 0.068 118.840 118.700 0.121 0.000 2.166 112 N HA -0.117 4.629 4.740 0.009 0.000 0.186 112 N C 2.203 177.686 175.510 -0.046 0.000 1.019 112 N CA 1.310 54.395 53.050 0.059 0.000 0.856 112 N CB -1.071 37.456 38.487 0.067 0.000 0.993 112 N HN 0.334 nan 8.380 nan 0.000 0.426 113 G N 0.891 109.595 108.800 -0.161 0.000 2.408 113 G HA2 -0.226 3.739 3.960 0.009 0.000 0.217 113 G HA3 -0.226 3.739 3.960 0.009 0.000 0.217 113 G C 1.473 176.164 174.900 -0.349 0.000 1.150 113 G CA 0.558 45.516 45.100 -0.236 0.000 0.776 113 G HN 0.245 nan 8.290 nan 0.000 0.542 114 M N 0.869 120.110 119.600 -0.598 0.000 2.086 114 M HA -0.074 4.412 4.480 0.009 0.000 0.261 114 M C 2.617 178.760 176.300 -0.261 0.000 1.067 114 M CA 1.709 56.646 55.300 -0.605 0.000 1.116 114 M CB -0.168 31.853 32.600 -0.964 0.000 1.348 114 M HN 0.221 nan 8.290 nan 0.000 0.407 115 S N 0.641 116.267 115.700 -0.122 0.000 2.383 115 S HA -0.200 4.275 4.470 0.009 0.000 0.229 115 S C 1.728 176.308 174.600 -0.034 0.000 1.030 115 S CA 1.453 59.648 58.200 -0.008 0.000 1.002 115 S CB -0.313 62.953 63.200 0.109 0.000 0.829 115 S HN 0.594 nan 8.310 nan 0.000 0.467 116 Q N 0.324 120.132 119.800 0.012 0.000 2.123 116 Q HA -0.010 4.335 4.340 0.009 0.000 0.199 116 Q C 2.418 178.385 176.000 -0.055 0.000 0.966 116 Q CA 0.839 56.695 55.803 0.088 0.000 0.845 116 Q CB -0.125 28.680 28.738 0.112 0.000 0.907 116 Q HN 0.409 nan 8.270 nan 0.000 0.439 117 R N 0.686 121.118 120.500 -0.113 0.000 2.091 117 R HA -0.126 4.219 4.340 0.009 0.000 0.238 117 R C 1.841 178.047 176.300 -0.157 0.000 1.136 117 R CA 1.682 57.705 56.100 -0.130 0.000 0.959 117 R CB -0.004 30.196 30.300 -0.167 0.000 0.856 117 R HN 0.287 nan 8.270 nan 0.000 0.437 118 V N -1.653 118.145 119.914 -0.193 0.000 3.514 118 V HA 0.204 4.330 4.120 0.009 0.000 0.301 118 V C -0.332 175.544 176.094 -0.364 0.000 1.346 118 V CA -0.001 62.181 62.300 -0.197 0.000 1.156 118 V CB -0.472 31.279 31.823 -0.120 0.000 1.029 118 V HN 0.328 nan 8.190 nan 0.000 0.428 119 E N 0.774 120.640 120.200 -0.557 0.000 2.222 119 E HA -0.222 4.134 4.350 0.009 0.000 0.189 119 E C 0.428 176.157 176.600 -1.452 0.000 1.415 119 E CA 0.720 56.343 56.400 -1.294 0.000 0.689 119 E CB -1.301 27.918 29.700 -0.801 0.000 1.107 119 E HN 0.721 nan 8.360 nan 0.000 0.350 120 S N 1.331 116.464 115.700 -0.945 0.000 4.117 120 S HA 0.257 4.733 4.470 0.009 0.000 0.191 120 S C -0.681 173.726 174.600 -0.322 0.000 1.308 120 S CA -0.143 57.769 58.200 -0.480 0.000 0.906 120 S CB -0.511 62.733 63.200 0.073 0.000 1.565 120 S HN 0.413 nan 8.310 nan 0.000 0.439 121 W N 1.928 122.808 121.300 -0.701 0.000 3.153 121 W HA 0.511 5.173 4.660 0.003 0.000 0.316 121 W C -1.410 174.906 176.519 -0.337 0.000 1.255 121 W CA -1.341 55.802 57.345 -0.337 0.000 1.192 121 W CB 0.069 29.439 29.460 -0.150 0.000 1.400 121 W HN -0.127 nan 8.180 nan 0.000 0.568 122 I N 3.295 124.044 120.570 0.297 0.000 2.598 122 I HA 0.001 4.177 4.170 0.009 0.000 0.284 122 I C 0.421 176.726 176.117 0.313 0.000 1.140 122 I CA 0.145 61.641 61.300 0.326 0.000 1.420 122 I CB -0.416 37.761 38.000 0.295 0.000 1.387 122 I HN 0.553 nan 8.210 nan 0.000 0.553 123 H N 5.799 124.936 119.070 0.112 0.000 2.581 123 H HA 0.629 5.189 4.556 0.007 0.000 0.308 123 H C -0.327 175.060 175.328 0.099 0.000 1.040 123 H CA -0.641 55.468 56.048 0.103 0.000 1.231 123 H CB 1.463 31.228 29.762 0.005 0.000 1.396 123 H HN 0.723 nan 8.280 nan 0.000 0.467 124 A N 2.856 125.780 122.820 0.173 0.000 2.486 124 A HA 0.179 4.504 4.320 0.009 0.000 0.300 124 A C 0.606 178.247 177.584 0.094 0.000 1.048 124 A CA -0.746 51.373 52.037 0.136 0.000 0.696 124 A CB 2.062 21.148 19.000 0.143 0.000 1.278 124 A HN 0.592 nan 8.150 nan 0.000 0.405 125 Q N 0.780 120.629 119.800 0.082 0.000 2.046 125 Q HA -0.096 4.250 4.340 0.009 0.000 0.200 125 Q C 0.404 176.437 176.000 0.054 0.000 0.975 125 Q CA 1.764 57.603 55.803 0.060 0.000 0.836 125 Q CB -0.216 28.553 28.738 0.052 0.000 0.896 125 Q HN 0.814 nan 8.270 nan 0.000 0.428 126 K N 0.504 120.943 120.400 0.066 0.000 2.203 126 K HA 0.491 4.816 4.320 0.009 0.000 0.251 126 K C -0.725 175.926 176.600 0.085 0.000 0.944 126 K CA -0.488 55.838 56.287 0.065 0.000 0.829 126 K CB 1.756 34.295 32.500 0.066 0.000 1.125 126 K HN -0.221 nan 8.250 nan 0.000 0.430 127 E N 1.858 122.099 120.200 0.069 0.000 2.259 127 E HA 0.032 4.388 4.350 0.009 0.000 0.281 127 E C -0.903 175.764 176.600 0.110 0.000 1.027 127 E CA -0.538 55.911 56.400 0.082 0.000 0.838 127 E CB 0.652 30.377 29.700 0.043 0.000 1.066 127 E HN 0.443 nan 8.360 nan 0.000 0.401 128 H N 2.107 121.203 119.070 0.043 0.000 2.652 128 H HA -0.015 4.547 4.556 0.009 0.000 0.349 128 H C -0.402 174.945 175.328 0.031 0.000 1.099 128 H CA -0.114 55.961 56.048 0.044 0.000 1.417 128 H CB 0.652 30.452 29.762 0.063 0.000 1.457 128 H HN 0.334 nan 8.280 nan 0.000 0.568 129 D N 4.285 124.443 120.400 -0.404 0.000 2.382 129 D HA -0.067 4.579 4.640 0.009 0.000 0.259 129 D C 1.417 177.617 176.300 -0.167 0.000 1.224 129 D CA -0.040 53.817 54.000 -0.239 0.000 0.894 129 D CB 0.287 40.942 40.800 -0.242 0.000 1.127 129 D HN 0.703 nan 8.370 nan 0.000 0.487 130 I N 1.266 121.811 120.570 -0.042 0.000 3.444 130 I HA -0.072 4.104 4.170 0.009 0.000 0.287 130 I C 1.257 177.376 176.117 0.002 0.000 1.302 130 I CA 0.253 61.561 61.300 0.014 0.000 1.368 130 I CB -0.135 37.880 38.000 0.025 0.000 1.048 130 I HN 0.153 nan 8.210 nan 0.000 0.487 131 S N -0.368 115.317 115.700 -0.026 0.000 2.556 131 S HA 0.282 4.757 4.470 0.009 0.000 0.216 131 S C 0.618 175.208 174.600 -0.017 0.000 0.970 131 S CA -0.499 57.691 58.200 -0.016 0.000 0.912 131 S CB -0.043 63.144 63.200 -0.021 0.000 0.790 131 S HN 0.462 nan 8.310 nan 0.000 0.504 132 K N 0.516 120.897 120.400 -0.033 0.000 2.280 132 K HA 0.476 4.801 4.320 0.009 0.000 0.234 132 K C -0.536 176.096 176.600 0.053 0.000 1.028 132 K CA -1.091 55.185 56.287 -0.018 0.000 0.882 132 K CB 0.586 33.037 32.500 -0.083 0.000 1.194 132 K HN 0.030 nan 8.250 nan 0.000 0.458 133 L N 2.955 124.224 121.223 0.077 0.000 2.514 133 L HA -0.037 4.309 4.340 0.009 0.000 0.280 133 L C 0.962 177.966 176.870 0.225 0.000 1.223 133 L CA 0.732 55.639 54.840 0.112 0.000 0.864 133 L CB -0.125 41.985 42.059 0.085 0.000 1.118 133 L HN 0.752 nan 8.230 nan 0.000 0.494 134 E N 3.614 123.912 120.200 0.162 0.000 2.392 134 E HA 0.071 4.426 4.350 0.009 0.000 0.259 134 E C -0.501 176.124 176.600 0.041 0.000 1.108 134 E CA -0.487 55.993 56.400 0.134 0.000 0.916 134 E CB 0.661 30.408 29.700 0.078 0.000 0.989 134 E HN 0.474 nan 8.360 nan 0.000 0.432 135 E N 1.469 121.577 120.200 -0.152 0.000 2.384 135 E HA 0.093 4.449 4.350 0.009 0.000 0.266 135 E C -0.162 176.411 176.600 -0.046 0.000 1.012 135 E CA -0.062 56.256 56.400 -0.137 0.000 0.901 135 E CB 0.682 30.233 29.700 -0.249 0.000 0.967 135 E HN 0.249 nan 8.360 nan 0.000 0.435 136 R N 2.117 122.599 120.500 -0.030 0.000 2.594 136 R HA 0.301 4.646 4.340 0.009 0.000 0.272 136 R C -0.081 176.195 176.300 -0.040 0.000 1.074 136 R CA -0.033 56.057 56.100 -0.017 0.000 1.105 136 R CB 0.541 30.836 30.300 -0.008 0.000 1.008 136 R HN 0.380 nan 8.270 nan 0.000 0.472 137 I N 1.888 122.445 120.570 -0.022 0.000 2.656 137 I HA 0.150 4.326 4.170 0.009 0.000 0.292 137 I C -0.161 175.949 176.117 -0.013 0.000 1.144 137 I CA -0.928 60.354 61.300 -0.031 0.000 1.038 137 I CB 1.960 39.959 38.000 -0.003 0.000 1.244 137 I HN 0.495 nan 8.210 nan 0.000 0.420 138 E N 7.066 127.256 120.200 -0.017 0.000 2.415 138 E HA 0.069 4.425 4.350 0.009 0.000 0.263 138 E C -1.485 175.113 176.600 -0.004 0.000 0.995 138 E CA -1.469 54.925 56.400 -0.010 0.000 0.915 138 E CB 0.654 30.348 29.700 -0.010 0.000 0.951 138 E HN 0.320 nan 8.360 nan 0.000 0.449 139 P HA -0.185 nan 4.420 nan 0.000 0.217 139 P C 0.528 177.826 177.300 -0.003 0.000 1.148 139 P CA 1.328 64.424 63.100 -0.006 0.000 0.828 139 P CB 0.472 32.165 31.700 -0.011 0.000 0.783 140 E N -0.180 120.019 120.200 -0.003 0.000 2.106 140 E HA -0.090 4.266 4.350 0.009 0.000 0.192 140 E C 2.177 178.779 176.600 0.004 0.000 0.984 140 E CA 0.779 57.179 56.400 -0.000 0.000 0.806 140 E CB -1.127 28.571 29.700 -0.004 0.000 0.750 140 E HN 0.074 nan 8.360 nan 0.000 0.458 141 V N 1.030 120.946 119.914 0.003 0.000 2.358 141 V HA -0.234 3.891 4.120 0.009 0.000 0.246 141 V C 2.232 178.341 176.094 0.026 0.000 1.047 141 V CA 1.728 64.032 62.300 0.006 0.000 1.035 141 V CB -0.797 31.025 31.823 -0.001 0.000 0.658 141 V HN 0.362 nan 8.190 nan 0.000 0.452 142 A N -0.366 122.474 122.820 0.032 0.000 1.902 142 A HA -0.306 4.020 4.320 0.009 0.000 0.217 142 A C 2.178 179.806 177.584 0.073 0.000 1.181 142 A CA 2.232 54.301 52.037 0.054 0.000 0.623 142 A CB -0.544 18.475 19.000 0.033 0.000 0.818 142 A HN 0.531 nan 8.150 nan 0.000 0.443 143 Q N 0.106 119.937 119.800 0.053 0.000 2.079 143 Q HA -0.153 4.193 4.340 0.009 0.000 0.200 143 Q C 1.812 177.882 176.000 0.118 0.000 0.974 143 Q CA 2.207 58.064 55.803 0.090 0.000 0.840 143 Q CB -0.367 28.397 28.738 0.043 0.000 0.898 143 Q HN 0.761 nan 8.270 nan 0.000 0.430 144 E N -1.037 119.194 120.200 0.051 0.000 2.077 144 E HA -0.135 4.221 4.350 0.009 0.000 0.193 144 E C 1.966 178.566 176.600 -0.001 0.000 0.989 144 E CA 1.347 57.754 56.400 0.011 0.000 0.800 144 E CB 0.028 29.714 29.700 -0.024 0.000 0.746 144 E HN 0.187 nan 8.360 nan 0.000 0.452 145 V N 1.124 121.049 119.914 0.019 0.000 2.343 145 V HA -0.248 3.878 4.120 0.009 0.000 0.247 145 V C 2.024 178.117 176.094 -0.002 0.000 1.051 145 V CA 1.755 64.047 62.300 -0.012 0.000 1.036 145 V CB -0.511 31.322 31.823 0.017 0.000 0.654 145 V HN 0.259 nan 8.190 nan 0.000 0.451 146 F N 1.327 121.241 119.950 -0.060 0.000 2.126 146 F HA -0.229 4.303 4.527 0.009 0.000 0.299 146 F C 2.465 178.230 175.800 -0.059 0.000 1.096 146 F CA 2.310 60.277 58.000 -0.055 0.000 1.255 146 F CB -0.375 38.602 39.000 -0.038 0.000 0.997 146 F HN 0.260 nan 8.300 nan 0.000 0.479 147 E N 0.310 120.426 120.200 -0.140 0.000 2.097 147 E HA -0.236 4.120 4.350 0.009 0.000 0.196 147 E C 2.136 178.575 176.600 -0.269 0.000 1.000 147 E CA 1.890 58.156 56.400 -0.223 0.000 0.804 147 E CB -0.316 29.343 29.700 -0.068 0.000 0.740 147 E HN 0.561 nan 8.360 nan 0.000 0.454 148 L N 0.114 121.212 121.223 -0.208 0.000 2.375 148 L HA -0.009 4.337 4.340 0.009 0.000 0.215 148 L C 1.861 178.597 176.870 -0.223 0.000 1.108 148 L CA 0.396 55.124 54.840 -0.187 0.000 0.830 148 L CB -0.056 41.910 42.059 -0.155 0.000 0.959 148 L HN 0.064 nan 8.230 nan 0.000 0.457 149 D N 0.527 120.761 120.400 -0.275 0.000 2.363 149 D HA -0.071 4.575 4.640 0.009 0.000 0.220 149 D C 2.075 178.198 176.300 -0.296 0.000 0.994 149 D CA 0.508 54.356 54.000 -0.254 0.000 0.890 149 D CB 0.227 40.913 40.800 -0.189 0.000 0.906 149 D HN 0.095 nan 8.370 nan 0.000 0.530 150 R N -0.552 119.694 120.500 -0.423 0.000 2.280 150 R HA 0.042 4.387 4.340 0.009 0.000 0.207 150 R C 0.799 176.969 176.300 -0.218 0.000 1.043 150 R CA -0.081 55.782 56.100 -0.397 0.000 1.006 150 R CB -0.505 29.505 30.300 -0.485 0.000 0.885 150 R HN 0.172 nan 8.270 nan 0.000 0.467 151 C N 2.070 121.267 119.300 -0.171 0.000 2.523 151 C HA 0.004 4.469 4.460 0.009 0.000 0.406 151 C C 1.838 176.752 174.990 -0.128 0.000 1.449 151 C CA -0.362 58.586 59.018 -0.116 0.000 1.588 151 C CB -0.667 27.033 27.740 -0.067 0.000 2.514 151 C HN 0.585 nan 8.230 nan 0.000 0.606 152 I N 1.366 121.855 120.570 -0.136 0.000 3.891 152 I HA 0.319 4.495 4.170 0.009 0.000 0.331 152 I C 0.730 176.684 176.117 -0.272 0.000 1.406 152 I CA -0.082 61.122 61.300 -0.161 0.000 1.139 152 I CB -0.696 37.231 38.000 -0.121 0.000 1.056 152 I HN 0.802 nan 8.210 nan 0.000 0.399 153 E N 1.040 121.007 120.200 -0.388 0.000 2.269 153 E HA -0.271 4.085 4.350 0.009 0.000 0.223 153 E C 1.335 177.470 176.600 -0.775 0.000 1.244 153 E CA 0.543 56.352 56.400 -0.984 0.000 0.713 153 E CB -1.445 27.518 29.700 -1.228 0.000 1.178 153 E HN 0.935 nan 8.360 nan 0.000 0.370 154 C N -2.452 116.673 119.300 -0.293 0.000 2.468 154 C HA 0.353 4.819 4.460 0.009 0.000 0.277 154 C C 2.028 177.029 174.990 0.019 0.000 1.400 154 C CA 0.379 59.319 59.018 -0.129 0.000 1.770 154 C CB -0.565 27.137 27.740 -0.063 0.000 1.905 154 C HN 0.932 nan 8.230 nan 0.000 0.519 155 G N -0.496 108.475 108.800 0.284 0.000 2.176 155 G HA2 -0.326 3.640 3.960 0.009 0.000 0.253 155 G HA3 -0.326 3.640 3.960 0.009 0.000 0.253 155 G C 0.755 175.857 174.900 0.338 0.000 0.979 155 G CA 0.439 45.844 45.100 0.507 0.000 0.641 155 G HN 0.605 nan 8.290 nan 0.000 0.530 156 C N 0.470 119.880 119.300 0.182 0.000 2.425 156 C HA -0.092 4.374 4.460 0.009 0.000 0.277 156 C C 3.226 178.282 174.990 0.111 0.000 1.280 156 C CA 1.807 60.898 59.018 0.122 0.000 1.744 156 C CB -1.581 26.199 27.740 0.067 0.000 1.989 156 C HN 1.111 nan 8.230 nan 0.000 0.491 157 C N -0.334 119.040 119.300 0.122 0.000 2.481 157 C HA 0.124 4.589 4.460 0.009 0.000 0.275 157 C C 2.317 177.342 174.990 0.058 0.000 1.419 157 C CA 0.243 59.316 59.018 0.091 0.000 1.773 157 C CB -1.511 26.290 27.740 0.102 0.000 1.862 157 C HN 0.502 nan 8.230 nan 0.000 0.530 158 I N 2.296 122.892 120.570 0.045 0.000 2.339 158 I HA 0.025 4.200 4.170 0.009 0.000 0.245 158 I C 2.939 178.942 176.117 -0.191 0.000 1.096 158 I CA 1.697 62.896 61.300 -0.168 0.000 1.408 158 I CB -1.675 36.072 38.000 -0.421 0.000 1.092 158 I HN 0.361 nan 8.210 nan 0.000 0.423 159 A N 0.738 123.529 122.820 -0.048 0.000 2.014 159 A HA 0.080 4.406 4.320 0.009 0.000 0.218 159 A C 2.399 179.969 177.584 -0.024 0.000 1.163 159 A CA 1.403 53.415 52.037 -0.042 0.000 0.652 159 A CB -0.486 18.570 19.000 0.094 0.000 0.808 159 A HN 0.374 nan 8.150 nan 0.000 0.449 160 A N -1.613 121.211 122.820 0.007 0.000 2.119 160 A HA 0.072 4.397 4.320 0.009 0.000 0.216 160 A C 1.273 178.862 177.584 0.008 0.000 1.152 160 A CA 0.733 52.779 52.037 0.015 0.000 0.708 160 A CB -0.890 18.131 19.000 0.035 0.000 0.805 160 A HN 0.584 nan 8.150 nan 0.000 0.460 161 C N 1.057 120.357 119.300 0.001 0.000 2.416 161 C HA 0.497 4.963 4.460 0.009 0.000 0.355 161 C C 2.056 177.036 174.990 -0.016 0.000 1.211 161 C CA -0.383 58.645 59.018 0.017 0.000 1.699 161 C CB -0.966 26.822 27.740 0.079 0.000 2.310 161 C HN 0.576 nan 8.230 nan 0.000 0.539 162 G N 4.285 113.070 108.800 -0.025 0.000 2.450 162 G HA2 -0.181 3.785 3.960 0.009 0.000 0.220 162 G HA3 -0.181 3.785 3.960 0.009 0.000 0.220 162 G C 1.488 176.349 174.900 -0.066 0.000 1.130 162 G CA 1.593 46.666 45.100 -0.044 0.000 0.760 162 G HN 0.715 nan 8.290 nan 0.000 0.557 163 T N 0.529 115.028 114.554 -0.091 0.000 2.708 163 T HA -0.051 4.304 4.350 0.009 0.000 0.266 163 T C 2.336 176.978 174.700 -0.097 0.000 1.037 163 T CA 1.182 63.175 62.100 -0.178 0.000 1.146 163 T CB -0.108 68.505 68.868 -0.424 0.000 0.865 163 T HN 0.155 nan 8.240 nan 0.000 0.435 164 K N 0.653 121.074 120.400 0.035 0.000 2.057 164 K HA 0.037 4.363 4.320 0.009 0.000 0.207 164 K C 2.304 178.865 176.600 -0.065 0.000 1.049 164 K CA 0.993 57.322 56.287 0.070 0.000 0.931 164 K CB -0.477 32.021 32.500 -0.005 0.000 0.714 164 K HN 0.371 nan 8.250 nan 0.000 0.440 165 I N 0.773 121.288 120.570 -0.091 0.000 2.208 165 I HA -0.329 3.847 4.170 0.009 0.000 0.245 165 I C 2.449 178.523 176.117 -0.072 0.000 1.097 165 I CA 1.372 62.611 61.300 -0.101 0.000 1.363 165 I CB -0.138 37.812 38.000 -0.084 0.000 1.051 165 I HN 0.203 nan 8.210 nan 0.000 0.413 166 M N -0.464 119.100 119.600 -0.060 0.000 2.193 166 M HA -0.032 4.454 4.480 0.009 0.000 0.265 166 M C 0.478 176.756 176.300 -0.036 0.000 1.071 166 M CA 1.290 56.561 55.300 -0.048 0.000 1.140 166 M CB 0.088 32.655 32.600 -0.054 0.000 1.369 166 M HN 0.010 nan 8.290 nan 0.000 0.423 167 R N 1.232 121.715 120.500 -0.030 0.000 2.352 167 R HA 0.108 4.454 4.340 0.009 0.000 0.304 167 R C 0.612 176.939 176.300 0.045 0.000 1.104 167 R CA -0.137 55.965 56.100 0.003 0.000 0.991 167 R CB 0.509 30.804 30.300 -0.010 0.000 1.140 167 R HN 0.305 nan 8.270 nan 0.000 0.540 168 E N 1.194 121.407 120.200 0.022 0.000 2.267 168 E HA -0.226 4.130 4.350 0.009 0.000 0.197 168 E C 0.044 176.697 176.600 0.089 0.000 0.998 168 E CA 1.196 57.607 56.400 0.019 0.000 0.830 168 E CB 0.161 29.860 29.700 -0.001 0.000 0.751 168 E HN 0.401 nan 8.360 nan 0.000 0.491 169 D N 0.309 120.774 120.400 0.108 0.000 2.355 169 D HA -0.013 4.632 4.640 0.009 0.000 0.218 169 D C -0.037 176.368 176.300 0.174 0.000 1.004 169 D CA 0.127 54.202 54.000 0.125 0.000 0.880 169 D CB -0.289 40.565 40.800 0.089 0.000 0.911 169 D HN 0.141 nan 8.370 nan 0.000 0.528 170 F N 1.553 121.519 119.950 0.027 0.000 2.608 170 F HA -0.059 4.473 4.527 0.008 0.000 0.380 170 F C 1.411 177.260 175.800 0.081 0.000 1.083 170 F CA -0.379 57.635 58.000 0.022 0.000 1.266 170 F CB 0.930 39.922 39.000 -0.013 0.000 1.076 170 F HN -0.279 nan 8.300 nan 0.000 0.574 171 V N 6.552 126.192 119.914 -0.457 0.000 2.759 171 V HA 0.093 4.218 4.120 0.009 0.000 0.256 171 V C 1.125 176.938 176.094 -0.469 0.000 1.080 171 V CA 1.472 63.549 62.300 -0.371 0.000 1.101 171 V CB -1.328 30.321 31.823 -0.291 0.000 0.698 171 V HN 1.439 nan 8.190 nan 0.000 0.477 172 G N -1.783 106.247 108.800 -1.283 0.000 2.758 172 G HA2 0.035 4.001 3.960 0.009 0.000 0.686 172 G HA3 0.035 4.001 3.960 0.009 0.000 0.686 172 G C 0.526 175.220 174.900 -0.344 0.000 1.389 172 G CA -0.314 44.360 45.100 -0.709 0.000 0.845 172 G HN 1.152 nan 8.290 nan 0.000 0.572 173 A N 0.511 123.283 122.820 -0.081 0.000 1.908 173 A HA 0.243 4.568 4.320 0.009 0.000 0.218 173 A C 2.987 180.599 177.584 0.046 0.000 1.181 173 A CA 3.486 55.539 52.037 0.028 0.000 0.627 173 A CB -0.890 18.163 19.000 0.088 0.000 0.818 173 A HN 2.533 nan 8.150 nan 0.000 0.445 174 A N -0.641 122.246 122.820 0.111 0.000 1.933 174 A HA 0.121 4.446 4.320 0.009 0.000 0.218 174 A C 2.355 180.021 177.584 0.136 0.000 1.175 174 A CA 1.910 54.067 52.037 0.201 0.000 0.628 174 A CB -1.224 18.055 19.000 0.466 0.000 0.814 174 A HN 0.720 nan 8.150 nan 0.000 0.444 175 G N -0.361 108.475 108.800 0.060 0.000 2.403 175 G HA2 -0.062 3.904 3.960 0.009 0.000 0.216 175 G HA3 -0.062 3.904 3.960 0.009 0.000 0.216 175 G C 1.520 176.394 174.900 -0.043 0.000 1.154 175 G CA 0.873 45.962 45.100 -0.019 0.000 0.784 175 G HN 0.430 nan 8.290 nan 0.000 0.538 176 L N 0.608 121.793 121.223 -0.063 0.000 2.093 176 L HA -0.070 4.275 4.340 0.009 0.000 0.208 176 L C 2.701 179.555 176.870 -0.026 0.000 1.085 176 L CA 1.087 55.893 54.840 -0.056 0.000 0.755 176 L CB -0.456 41.578 42.059 -0.042 0.000 0.904 176 L HN 0.289 nan 8.230 nan 0.000 0.435 177 N N 0.737 119.437 118.700 0.000 0.000 2.120 177 N HA -0.241 4.504 4.740 0.009 0.000 0.188 177 N C 2.084 177.583 175.510 -0.018 0.000 1.024 177 N CA 1.158 54.205 53.050 -0.004 0.000 0.852 177 N CB 0.127 38.621 38.487 0.012 0.000 1.003 177 N HN 0.104 nan 8.380 nan 0.000 0.424 178 R N 0.951 121.462 120.500 0.018 0.000 2.096 178 R HA 0.003 4.348 4.340 0.009 0.000 0.235 178 R C 2.190 178.551 176.300 0.102 0.000 1.127 178 R CA 0.954 57.090 56.100 0.059 0.000 0.968 178 R CB -0.774 29.599 30.300 0.121 0.000 0.861 178 R HN 0.084 nan 8.270 nan 0.000 0.440 179 V N -0.481 119.450 119.914 0.028 0.000 2.295 179 V HA -0.220 3.905 4.120 0.009 0.000 0.246 179 V C 2.235 178.224 176.094 -0.175 0.000 1.049 179 V CA 1.835 64.104 62.300 -0.051 0.000 1.024 179 V CB -0.339 31.407 31.823 -0.129 0.000 0.648 179 V HN 0.169 nan 8.190 nan 0.000 0.447 180 V N 0.341 120.180 119.914 -0.124 0.000 2.407 180 V HA -0.236 3.890 4.120 0.009 0.000 0.248 180 V C 2.630 178.656 176.094 -0.115 0.000 1.055 180 V CA 2.104 64.342 62.300 -0.104 0.000 1.049 180 V CB -0.934 30.870 31.823 -0.032 0.000 0.662 180 V HN 0.499 nan 8.190 nan 0.000 0.455 181 R N -0.311 120.106 120.500 -0.140 0.000 2.127 181 R HA -0.186 4.160 4.340 0.009 0.000 0.238 181 R C 2.088 178.198 176.300 -0.317 0.000 1.134 181 R CA 2.035 57.984 56.100 -0.251 0.000 0.975 181 R CB -0.402 29.689 30.300 -0.350 0.000 0.865 181 R HN 0.480 nan 8.270 nan 0.000 0.447 182 F N -0.127 119.807 119.950 -0.028 0.000 2.387 182 F HA 0.091 4.626 4.527 0.013 0.000 0.294 182 F C 2.480 178.317 175.800 0.061 0.000 1.093 182 F CA 0.650 58.679 58.000 0.049 0.000 1.420 182 F CB -0.425 38.634 39.000 0.098 0.000 1.086 182 F HN -0.054 nan 8.300 nan 0.000 0.531 183 M N 0.724 120.345 119.600 0.034 0.000 2.108 183 M HA -0.184 4.302 4.480 0.009 0.000 0.261 183 M C 1.896 178.242 176.300 0.076 0.000 1.066 183 M CA 1.918 57.194 55.300 -0.041 0.000 1.107 183 M CB -0.341 32.087 32.600 -0.286 0.000 1.356 183 M HN 0.285 nan 8.290 nan 0.000 0.406 184 I N -2.580 118.005 120.570 0.025 0.000 3.684 184 I HA 0.134 4.309 4.170 0.009 0.000 0.304 184 I C 0.049 176.188 176.117 0.037 0.000 1.278 184 I CA -0.170 61.140 61.300 0.017 0.000 1.272 184 I CB -0.445 37.524 38.000 -0.053 0.000 1.029 184 I HN 0.004 nan 8.210 nan 0.000 0.458 185 D N 2.875 123.325 120.400 0.082 0.000 2.313 185 D HA 0.227 4.873 4.640 0.009 0.000 0.239 185 D C -1.656 174.727 176.300 0.139 0.000 1.142 185 D CA -2.124 51.953 54.000 0.128 0.000 0.847 185 D CB 1.954 42.862 40.800 0.180 0.000 1.082 185 D HN -0.014 nan 8.370 nan 0.000 0.480 186 P HA -0.107 nan 4.420 nan 0.000 0.221 186 P C 0.466 177.741 177.300 -0.042 0.000 1.145 186 P CA 1.141 64.218 63.100 -0.038 0.000 0.795 186 P CB 0.200 31.811 31.700 -0.149 0.000 0.775 187 H N -2.146 116.977 119.070 0.089 0.000 2.462 187 H HA 0.012 4.574 4.556 0.009 0.000 0.292 187 H C 0.909 176.323 175.328 0.144 0.000 1.049 187 H CA 0.679 56.787 56.048 0.100 0.000 1.334 187 H CB -0.339 29.488 29.762 0.109 0.000 1.404 187 H HN 0.124 nan 8.280 nan 0.000 0.544 188 D N 1.025 121.606 120.400 0.302 0.000 2.249 188 D HA -0.011 4.634 4.640 0.009 0.000 0.246 188 D C 0.135 176.545 176.300 0.184 0.000 1.114 188 D CA -0.031 54.134 54.000 0.275 0.000 0.854 188 D CB 0.987 42.003 40.800 0.360 0.000 1.132 188 D HN 0.441 nan 8.370 nan 0.000 0.461 189 E N 2.467 122.752 120.200 0.142 0.000 2.479 189 E HA 0.047 4.402 4.350 0.009 0.000 0.193 189 E C 0.294 176.910 176.600 0.027 0.000 1.049 189 E CA -0.140 56.312 56.400 0.087 0.000 0.870 189 E CB 0.599 30.349 29.700 0.083 0.000 0.944 189 E HN 0.204 nan 8.360 nan 0.000 0.492 190 R N 1.810 122.281 120.500 -0.048 0.000 2.623 190 R HA 0.057 4.402 4.340 0.009 0.000 0.271 190 R C 0.670 176.914 176.300 -0.094 0.000 1.043 190 R CA 0.433 56.388 56.100 -0.241 0.000 1.083 190 R CB 0.499 30.353 30.300 -0.744 0.000 0.974 190 R HN 0.078 nan 8.270 nan 0.000 0.436 191 T N -1.865 112.624 114.554 -0.108 0.000 2.910 191 T HA 0.144 4.500 4.350 0.009 0.000 0.279 191 T C 0.611 175.373 174.700 0.103 0.000 0.989 191 T CA -0.992 61.126 62.100 0.029 0.000 0.968 191 T CB 0.975 69.850 68.868 0.012 0.000 1.135 191 T HN 0.360 nan 8.240 nan 0.000 0.562 192 D N 0.477 120.974 120.400 0.162 0.000 2.149 192 D HA -0.105 4.541 4.640 0.009 0.000 0.198 192 D C 2.168 178.575 176.300 0.178 0.000 0.990 192 D CA 1.141 55.270 54.000 0.214 0.000 0.839 192 D CB -0.044 40.828 40.800 0.121 0.000 0.948 192 D HN 0.718 nan 8.370 nan 0.000 0.460 193 E N 1.050 121.302 120.200 0.087 0.000 2.110 193 E HA -0.164 4.192 4.350 0.009 0.000 0.193 193 E C 1.388 178.025 176.600 0.061 0.000 0.988 193 E CA 0.803 57.245 56.400 0.070 0.000 0.804 193 E CB -0.432 29.274 29.700 0.011 0.000 0.745 193 E HN 0.375 nan 8.360 nan 0.000 0.458 194 D N 0.621 120.988 120.400 -0.056 0.000 2.097 194 D HA -0.141 4.505 4.640 0.009 0.000 0.195 194 D C 1.977 178.162 176.300 -0.192 0.000 0.989 194 D CA 1.038 54.928 54.000 -0.184 0.000 0.827 194 D CB -0.425 40.143 40.800 -0.387 0.000 0.966 194 D HN 0.249 nan 8.370 nan 0.000 0.456 195 Y N -0.139 120.149 120.300 -0.019 0.000 2.274 195 Y HA -0.198 4.359 4.550 0.013 0.000 0.290 195 Y C 2.288 178.175 175.900 -0.020 0.000 1.145 195 Y CA 0.535 58.607 58.100 -0.046 0.000 1.203 195 Y CB -0.793 37.644 38.460 -0.039 0.000 0.984 195 Y HN 0.069 nan 8.280 nan 0.000 0.533 196 Y N 1.290 121.644 120.300 0.090 0.000 2.224 196 Y HA -0.212 4.340 4.550 0.005 0.000 0.289 196 Y C 2.075 177.998 175.900 0.039 0.000 1.146 196 Y CA 1.585 59.722 58.100 0.063 0.000 1.182 196 Y CB -0.079 38.425 38.460 0.073 0.000 0.983 196 Y HN 0.013 nan 8.280 nan 0.000 0.524 197 E N 0.151 120.457 120.200 0.177 0.000 2.333 197 E HA -0.141 4.214 4.350 0.009 0.000 0.198 197 E C 2.109 178.702 176.600 -0.013 0.000 1.007 197 E CA 1.011 57.469 56.400 0.097 0.000 0.845 197 E CB -0.190 29.548 29.700 0.064 0.000 0.766 197 E HN 0.562 nan 8.360 nan 0.000 0.507 198 L N -0.246 120.950 121.223 -0.047 0.000 2.130 198 L HA 0.002 4.348 4.340 0.009 0.000 0.200 198 L C 1.626 178.431 176.870 -0.108 0.000 1.075 198 L CA 0.620 55.417 54.840 -0.071 0.000 0.768 198 L CB -0.114 41.909 42.059 -0.061 0.000 0.933 198 L HN 0.119 nan 8.230 nan 0.000 0.451 199 I N -3.228 117.250 120.570 -0.154 0.000 3.947 199 I HA 0.343 4.519 4.170 0.009 0.000 0.327 199 I C 0.926 176.813 176.117 -0.383 0.000 1.519 199 I CA -0.419 60.753 61.300 -0.213 0.000 1.122 199 I CB -0.175 37.715 38.000 -0.183 0.000 1.146 199 I HN -0.068 nan 8.210 nan 0.000 0.442 200 G N 1.760 110.217 108.800 -0.572 0.000 3.541 200 G HA2 0.483 4.448 3.960 0.009 0.000 0.253 200 G HA3 0.483 4.448 3.960 0.009 0.000 0.253 200 G C -0.612 174.053 174.900 -0.392 0.000 1.017 200 G CA 0.091 44.581 45.100 -1.016 0.000 1.832 200 G HN 0.562 nan 8.290 nan 0.000 0.649 201 D N -2.313 118.043 120.400 -0.075 0.000 2.759 201 D HA 0.156 4.802 4.640 0.009 0.000 0.321 201 D C 0.124 176.547 176.300 0.204 0.000 1.267 201 D CA -0.775 53.309 54.000 0.141 0.000 0.933 201 D CB 0.295 41.124 40.800 0.048 0.000 1.431 201 D HN -0.157 nan 8.370 nan 0.000 0.504 202 D N -0.712 119.793 120.400 0.174 0.000 2.350 202 D HA -0.045 4.601 4.640 0.009 0.000 0.216 202 D C 0.181 176.563 176.300 0.137 0.000 0.968 202 D CA 0.758 54.850 54.000 0.154 0.000 0.894 202 D CB 0.096 40.955 40.800 0.098 0.000 0.909 202 D HN 0.344 nan 8.370 nan 0.000 0.520 203 D N -0.203 120.275 120.400 0.129 0.000 2.360 203 D HA 0.083 4.729 4.640 0.009 0.000 0.210 203 D C 1.370 177.795 176.300 0.208 0.000 1.047 203 D CA 0.175 54.279 54.000 0.173 0.000 0.854 203 D CB 0.834 41.694 40.800 0.101 0.000 0.936 203 D HN 0.129 nan 8.370 nan 0.000 0.514 204 G N 0.264 109.134 108.800 0.117 0.000 3.134 204 G HA2 0.134 4.100 3.960 0.009 0.000 0.158 204 G HA3 0.134 4.100 3.960 0.009 0.000 0.158 204 G C 1.054 175.987 174.900 0.055 0.000 1.334 204 G CA -0.037 45.070 45.100 0.012 0.000 1.001 204 G HN 0.021 nan 8.290 nan 0.000 0.600 205 V N -0.147 119.638 119.914 -0.216 0.000 2.469 205 V HA -0.097 4.029 4.120 0.009 0.000 0.251 205 V C 2.453 178.418 176.094 -0.214 0.000 1.064 205 V CA 1.827 63.971 62.300 -0.261 0.000 1.066 205 V CB -0.668 30.856 31.823 -0.499 0.000 0.667 205 V HN 0.409 nan 8.190 nan 0.000 0.461 206 F N 0.889 120.869 119.950 0.050 0.000 2.802 206 F HA 0.243 4.774 4.527 0.007 0.000 0.300 206 F C 2.133 177.932 175.800 -0.002 0.000 1.168 206 F CA 0.622 58.635 58.000 0.022 0.000 1.433 206 F CB -1.078 37.928 39.000 0.009 0.000 1.115 206 F HN 0.248 nan 8.300 nan 0.000 0.582 207 G N -1.494 107.380 108.800 0.124 0.000 2.838 207 G HA2 -0.085 3.881 3.960 0.009 0.000 0.210 207 G HA3 -0.085 3.881 3.960 0.009 0.000 0.210 207 G C 0.359 175.034 174.900 -0.375 0.000 1.153 207 G CA 0.007 45.063 45.100 -0.073 0.000 0.778 207 G HN 0.339 nan 8.290 nan 0.000 0.539 208 C N 1.421 120.626 119.300 -0.158 0.000 2.632 208 C HA 0.485 4.950 4.460 0.009 0.000 0.415 208 C C 1.620 176.538 174.990 -0.120 0.000 1.332 208 C CA -0.316 58.601 59.018 -0.168 0.000 1.874 208 C CB -0.455 27.364 27.740 0.131 0.000 2.596 208 C HN 0.458 nan 8.230 nan 0.000 0.590 209 M N 3.978 123.485 119.600 -0.155 0.000 2.419 209 M HA 0.082 4.568 4.480 0.009 0.000 0.252 209 M C 1.018 177.293 176.300 -0.041 0.000 1.143 209 M CA 0.144 55.391 55.300 -0.089 0.000 0.985 209 M CB -0.435 32.097 32.600 -0.113 0.000 1.489 209 M HN 0.887 nan 8.290 nan 0.000 0.484 210 T N 1.292 115.837 114.554 -0.016 0.000 3.882 210 T HA -0.155 4.200 4.350 0.009 0.000 0.366 210 T C 0.828 175.528 174.700 -0.000 0.000 0.760 210 T CA 0.376 62.478 62.100 0.004 0.000 1.931 210 T CB -1.950 66.920 68.868 0.003 0.000 1.807 210 T HN 0.469 nan 8.240 nan 0.000 0.790 211 L N -0.310 120.913 121.223 0.001 0.000 2.217 211 L HA 0.153 4.499 4.340 0.009 0.000 0.211 211 L C 1.950 178.833 176.870 0.021 0.000 1.107 211 L CA 0.992 55.834 54.840 0.003 0.000 0.783 211 L CB -0.185 41.872 42.059 -0.003 0.000 0.919 211 L HN 0.536 nan 8.230 nan 0.000 0.442 212 L N -1.399 119.847 121.223 0.039 0.000 4.625 212 L HA -0.341 4.005 4.340 0.009 0.000 0.428 212 L C 1.797 178.720 176.870 0.090 0.000 1.129 212 L CA 0.193 55.071 54.840 0.063 0.000 0.978 212 L CB -1.672 40.403 42.059 0.028 0.000 2.043 212 L HN 0.346 nan 8.230 nan 0.000 0.847 213 A N -0.271 122.590 122.820 0.067 0.000 2.015 213 A HA -0.176 4.149 4.320 0.009 0.000 0.219 213 A C 2.304 179.932 177.584 0.074 0.000 1.163 213 A CA 1.597 53.671 52.037 0.061 0.000 0.646 213 A CB -0.626 18.398 19.000 0.040 0.000 0.806 213 A HN 0.820 nan 8.150 nan 0.000 0.448 214 C N -1.827 117.527 119.300 0.090 0.000 2.432 214 C HA -0.131 4.334 4.460 0.009 0.000 0.277 214 C C 2.534 177.578 174.990 0.090 0.000 1.249 214 C CA 1.408 60.480 59.018 0.091 0.000 1.725 214 C CB -1.752 26.053 27.740 0.107 0.000 2.028 214 C HN 0.736 nan 8.230 nan 0.000 0.477 215 H N 1.626 120.714 119.070 0.030 0.000 2.353 215 H HA -0.083 4.478 4.556 0.009 0.000 0.300 215 H C 1.590 176.927 175.328 0.015 0.000 1.090 215 H CA 2.292 58.352 56.048 0.020 0.000 1.327 215 H CB -0.348 29.425 29.762 0.018 0.000 1.383 215 H HN 0.454 nan 8.280 nan 0.000 0.508 216 D N -0.458 120.003 120.400 0.102 0.000 2.347 216 D HA -0.079 4.567 4.640 0.009 0.000 0.215 216 D C 1.835 178.134 176.300 -0.002 0.000 0.976 216 D CA 1.133 55.160 54.000 0.046 0.000 0.884 216 D CB 0.283 41.128 40.800 0.076 0.000 0.915 216 D HN 0.503 nan 8.370 nan 0.000 0.526 217 V N -2.196 117.717 119.914 -0.002 0.000 3.645 217 V HA 0.214 4.339 4.120 0.009 0.000 0.275 217 V C 1.053 177.137 176.094 -0.017 0.000 1.356 217 V CA -0.677 61.623 62.300 -0.001 0.000 1.051 217 V CB -0.388 31.449 31.823 0.023 0.000 0.828 217 V HN 0.070 nan 8.190 nan 0.000 0.441 218 C N 5.627 124.901 119.300 -0.043 0.000 2.531 218 C HA 0.235 4.700 4.460 0.009 0.000 0.401 218 C C 0.404 175.358 174.990 -0.059 0.000 1.473 218 C CA -0.120 58.869 59.018 -0.049 0.000 1.472 218 C CB 0.181 27.872 27.740 -0.083 0.000 2.429 218 C HN 0.591 nan 8.230 nan 0.000 0.620 219 P HA -0.102 nan 4.420 nan 0.000 0.225 219 P C 0.730 178.001 177.300 -0.049 0.000 1.148 219 P CA 1.452 64.531 63.100 -0.035 0.000 0.779 219 P CB 0.024 31.712 31.700 -0.021 0.000 0.780 220 K N -0.547 119.815 120.400 -0.063 0.000 2.358 220 K HA 0.113 4.439 4.320 0.009 0.000 0.197 220 K C 0.305 176.851 176.600 -0.089 0.000 1.025 220 K CA -0.274 55.968 56.287 -0.075 0.000 1.104 220 K CB -0.235 32.211 32.500 -0.090 0.000 0.855 220 K HN 0.062 nan 8.250 nan 0.000 0.531 221 N N 1.433 120.069 118.700 -0.106 0.000 2.727 221 N HA -0.196 4.550 4.740 0.009 0.000 0.249 221 N C -0.586 174.839 175.510 -0.143 0.000 1.048 221 N CA 0.454 53.417 53.050 -0.145 0.000 0.714 221 N CB -1.320 37.105 38.487 -0.102 0.000 0.959 221 N HN 0.088 nan 8.380 nan 0.000 0.544 222 L N 1.335 122.479 121.223 -0.132 0.000 2.467 222 L HA 0.167 4.513 4.340 0.009 0.000 0.270 222 L C -1.008 175.829 176.870 -0.054 0.000 1.205 222 L CA -0.810 53.976 54.840 -0.090 0.000 0.828 222 L CB -0.084 41.934 42.059 -0.070 0.000 1.101 222 L HN 0.044 nan 8.230 nan 0.000 0.479 223 P HA 0.086 nan 4.420 nan 0.000 0.226 223 P C 0.893 178.292 177.300 0.164 0.000 1.783 223 P CA 0.080 63.262 63.100 0.137 0.000 0.980 223 P CB 0.036 31.769 31.700 0.055 0.000 1.967 224 L N -0.260 121.119 121.223 0.260 0.000 2.017 224 L HA -0.211 4.135 4.340 0.009 0.000 0.208 224 L C 2.824 179.785 176.870 0.152 0.000 1.073 224 L CA 1.500 56.464 54.840 0.206 0.000 0.745 224 L CB -0.945 41.238 42.059 0.208 0.000 0.894 224 L HN 0.219 nan 8.230 nan 0.000 0.432 225 Q N 0.736 120.599 119.800 0.104 0.000 2.014 225 Q HA -0.252 4.093 4.340 0.009 0.000 0.207 225 Q C 2.310 178.283 176.000 -0.045 0.000 0.993 225 Q CA 2.848 58.577 55.803 -0.124 0.000 0.850 225 Q CB -0.224 28.214 28.738 -0.500 0.000 0.916 225 Q HN 0.612 nan 8.270 nan 0.000 0.417 226 S N -0.468 115.213 115.700 -0.032 0.000 2.406 226 S HA -0.051 4.424 4.470 0.009 0.000 0.228 226 S C 1.855 176.485 174.600 0.051 0.000 1.020 226 S CA 1.031 59.234 58.200 0.006 0.000 0.965 226 S CB -0.076 63.121 63.200 -0.005 0.000 0.798 226 S HN 0.133 nan 8.310 nan 0.000 0.488 227 K N 1.582 122.008 120.400 0.043 0.000 2.103 227 K HA 0.321 4.646 4.320 0.009 0.000 0.204 227 K C 1.789 178.458 176.600 0.115 0.000 1.052 227 K CA 0.944 57.266 56.287 0.058 0.000 0.945 227 K CB -0.608 31.898 32.500 0.010 0.000 0.722 227 K HN 0.492 nan 8.250 nan 0.000 0.443 228 I N -0.057 120.560 120.570 0.077 0.000 2.252 228 I HA -0.223 3.953 4.170 0.009 0.000 0.245 228 I C 2.102 178.256 176.117 0.062 0.000 1.102 228 I CA 1.088 62.426 61.300 0.063 0.000 1.385 228 I CB -0.315 37.722 38.000 0.061 0.000 1.064 228 I HN 0.107 nan 8.210 nan 0.000 0.414 229 A N 0.369 123.230 122.820 0.069 0.000 1.902 229 A HA -0.293 4.033 4.320 0.009 0.000 0.217 229 A C 2.296 179.929 177.584 0.081 0.000 1.181 229 A CA 1.589 53.663 52.037 0.062 0.000 0.623 229 A CB -1.056 17.975 19.000 0.051 0.000 0.818 229 A HN 0.535 nan 8.150 nan 0.000 0.443 230 Y N 0.043 120.336 120.300 -0.011 0.000 2.128 230 Y HA -0.198 4.357 4.550 0.010 0.000 0.284 230 Y C 2.002 177.891 175.900 -0.018 0.000 1.154 230 Y CA 2.003 60.096 58.100 -0.013 0.000 1.149 230 Y CB -0.405 38.042 38.460 -0.022 0.000 0.976 230 Y HN 0.241 nan 8.280 nan 0.000 0.505 231 L N 0.862 122.075 121.223 -0.016 0.000 2.046 231 L HA -0.135 4.211 4.340 0.009 0.000 0.208 231 L C 2.617 179.404 176.870 -0.139 0.000 1.077 231 L CA 1.822 56.583 54.840 -0.132 0.000 0.747 231 L CB -0.869 41.159 42.059 -0.052 0.000 0.896 231 L HN 0.218 nan 8.230 nan 0.000 0.432 232 R N -0.775 119.682 120.500 -0.071 0.000 2.081 232 R HA -0.136 4.210 4.340 0.009 0.000 0.235 232 R C 2.432 178.752 176.300 0.033 0.000 1.131 232 R CA 1.480 57.568 56.100 -0.021 0.000 0.960 232 R CB -0.115 30.206 30.300 0.035 0.000 0.856 232 R HN 0.379 nan 8.270 nan 0.000 0.436 233 R N 0.255 120.741 120.500 -0.023 0.000 2.081 233 R HA -0.119 4.227 4.340 0.009 0.000 0.235 233 R C 2.247 178.519 176.300 -0.046 0.000 1.131 233 R CA 1.549 57.635 56.100 -0.023 0.000 0.960 233 R CB -0.106 30.161 30.300 -0.054 0.000 0.856 233 R HN 0.232 nan 8.270 nan 0.000 0.436 234 K N -0.209 120.102 120.400 -0.148 0.000 2.103 234 K HA -0.003 4.322 4.320 0.009 0.000 0.204 234 K C 2.056 178.669 176.600 0.021 0.000 1.052 234 K CA 0.916 57.128 56.287 -0.126 0.000 0.945 234 K CB 0.030 32.364 32.500 -0.278 0.000 0.722 234 K HN 0.077 nan 8.250 nan 0.000 0.443 235 M N 0.507 120.149 119.600 0.071 0.000 2.254 235 M HA -0.063 4.423 4.480 0.009 0.000 0.265 235 M C 2.219 178.807 176.300 0.479 0.000 1.066 235 M CA 0.908 56.368 55.300 0.267 0.000 1.123 235 M CB -0.560 32.076 32.600 0.060 0.000 1.388 235 M HN -0.046 nan 8.290 nan 0.000 0.425 236 V N 0.716 120.858 119.914 0.380 0.000 3.041 236 V HA -0.096 4.030 4.120 0.009 0.000 0.260 236 V C 1.951 178.124 176.094 0.131 0.000 1.105 236 V CA 1.760 64.242 62.300 0.304 0.000 1.125 236 V CB -0.326 31.632 31.823 0.225 0.000 0.730 236 V HN 0.601 nan 8.190 nan 0.000 0.479 237 S N -1.460 114.298 115.700 0.097 0.000 2.557 237 S HA 0.216 4.692 4.470 0.009 0.000 0.223 237 S C 0.403 175.007 174.600 0.007 0.000 0.969 237 S CA -0.242 57.978 58.200 0.032 0.000 0.927 237 S CB 0.141 63.349 63.200 0.015 0.000 0.806 237 S HN 0.168 nan 8.310 nan 0.000 0.489 238 V N 3.546 123.467 119.914 0.011 0.000 2.521 238 V HA 0.340 4.466 4.120 0.009 0.000 0.286 238 V C 0.239 176.246 176.094 -0.145 0.000 1.034 238 V CA 0.048 62.304 62.300 -0.074 0.000 1.045 238 V CB -0.926 30.813 31.823 -0.140 0.000 0.974 238 V HN 0.719 nan 8.190 nan 0.000 0.480 239 N N 0.000 118.635 118.700 -0.108 0.000 1.763 239 N HA 0.000 4.746 4.740 0.009 0.000 0.220 239 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 239 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667