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 3gm5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSKNILDMR NTVQIGIVVR DIEESLQNYA EFFGVEKPQW FWTDDYSKAH DATA SEQUENCE TKFNGRPTKA RAKLAFFELG PLQLELIEPD ENPSTWREFL DKNGEGIHHI DATA SEQUENCE AFVVKDMDRK VEELYRKGMK VIQKGDFEGG RYAYIDTLRA LKVMIELLEN DATA SEQUENCE Y 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.214 58.200 0.024 0.000 1.107 0 S CB 0.000 63.208 63.200 0.012 0.000 0.593 1 M N 1.168 120.787 119.600 0.032 0.000 2.842 1 M HA -0.197 4.283 4.480 -0.001 0.000 0.161 1 M C 0.854 177.156 176.300 0.004 0.000 0.678 1 M CA 1.724 57.040 55.300 0.026 0.000 0.612 1 M CB -2.378 30.242 32.600 0.033 0.000 2.232 1 M HN 0.731 nan 8.290 nan 0.000 0.271 2 S N -1.042 114.657 115.700 -0.002 0.000 2.574 2 S HA 0.268 4.737 4.470 -0.001 0.000 0.242 2 S C 0.831 175.426 174.600 -0.008 0.000 0.982 2 S CA -0.269 57.924 58.200 -0.012 0.000 0.977 2 S CB 0.615 63.804 63.200 -0.019 0.000 0.814 2 S HN 0.316 nan 8.310 nan 0.000 0.464 3 K N 2.307 122.706 120.400 -0.001 0.000 2.074 3 K HA 0.120 4.440 4.320 -0.001 0.000 0.209 3 K C 0.304 176.902 176.600 -0.004 0.000 1.048 3 K CA 1.286 57.573 56.287 -0.000 0.000 0.926 3 K CB -0.082 32.421 32.500 0.005 0.000 0.713 3 K HN 0.460 nan 8.250 nan 0.000 0.444 4 N N -0.469 118.227 118.700 -0.007 0.000 2.312 4 N HA 0.208 4.947 4.740 -0.001 0.000 0.296 4 N C -0.891 174.608 175.510 -0.018 0.000 1.193 4 N CA -0.637 52.407 53.050 -0.010 0.000 0.773 4 N CB 1.313 39.796 38.487 -0.007 0.000 1.435 4 N HN -0.195 nan 8.380 nan 0.000 0.484 5 I N 1.549 122.106 120.570 -0.021 0.000 2.441 5 I HA 0.160 4.329 4.170 -0.001 0.000 0.287 5 I C 0.999 177.096 176.117 -0.033 0.000 1.049 5 I CA -0.523 60.759 61.300 -0.031 0.000 1.381 5 I CB 0.098 38.080 38.000 -0.030 0.000 1.409 5 I HN 0.435 nan 8.210 nan 0.000 0.523 6 L N 6.497 127.692 121.223 -0.047 0.000 2.667 6 L HA -0.078 4.261 4.340 -0.001 0.000 0.278 6 L C 0.021 176.865 176.870 -0.044 0.000 1.217 6 L CA 0.268 55.077 54.840 -0.053 0.000 0.935 6 L CB 0.074 42.081 42.059 -0.087 0.000 1.193 6 L HN 0.692 nan 8.230 nan 0.000 0.493 7 D N 5.390 125.773 120.400 -0.029 0.000 2.485 7 D HA 0.150 4.790 4.640 -0.001 0.000 0.229 7 D C 1.081 177.371 176.300 -0.016 0.000 1.101 7 D CA -0.614 53.374 54.000 -0.019 0.000 0.906 7 D CB 0.935 41.730 40.800 -0.008 0.000 1.019 7 D HN 0.514 nan 8.370 nan 0.000 0.516 8 M N 2.355 121.939 119.600 -0.027 0.000 2.108 8 M HA -0.159 4.320 4.480 -0.001 0.000 0.257 8 M C 1.836 178.142 176.300 0.011 0.000 1.071 8 M CA 1.409 56.695 55.300 -0.023 0.000 1.093 8 M CB -0.735 31.845 32.600 -0.034 0.000 1.345 8 M HN 0.412 nan 8.290 nan 0.000 0.403 9 R N 0.469 120.982 120.500 0.021 0.000 2.170 9 R HA -0.118 4.222 4.340 -0.001 0.000 0.242 9 R C 0.701 177.030 176.300 0.047 0.000 1.145 9 R CA 1.254 57.378 56.100 0.040 0.000 0.984 9 R CB -0.489 29.831 30.300 0.033 0.000 0.869 9 R HN 0.575 nan 8.270 nan 0.000 0.455 10 N N -0.999 117.720 118.700 0.032 0.000 2.389 10 N HA 0.108 4.848 4.740 -0.001 0.000 0.260 10 N C -1.115 174.415 175.510 0.032 0.000 1.191 10 N CA -0.104 52.968 53.050 0.036 0.000 0.885 10 N CB 1.233 39.734 38.487 0.024 0.000 1.162 10 N HN -0.049 nan 8.380 nan 0.000 0.512 11 T N 0.035 114.607 114.554 0.030 0.000 2.909 11 T HA 0.310 4.660 4.350 -0.001 0.000 0.299 11 T C -1.070 173.635 174.700 0.008 0.000 1.073 11 T CA -0.498 61.608 62.100 0.011 0.000 0.999 11 T CB 2.818 71.674 68.868 -0.019 0.000 1.098 11 T HN -0.211 nan 8.240 nan 0.000 0.477 12 V N 2.721 122.624 119.914 -0.018 0.000 2.513 12 V HA 0.617 4.737 4.120 -0.001 0.000 0.299 12 V C -0.606 175.418 176.094 -0.117 0.000 1.035 12 V CA -0.520 61.722 62.300 -0.097 0.000 0.889 12 V CB 1.588 33.359 31.823 -0.086 0.000 0.988 12 V HN 0.906 nan 8.190 nan 0.000 0.440 13 Q N 5.568 125.272 119.800 -0.160 0.000 2.282 13 Q HA 0.593 4.932 4.340 -0.001 0.000 0.260 13 Q C -1.490 174.430 176.000 -0.132 0.000 0.964 13 Q CA -0.694 55.052 55.803 -0.094 0.000 0.880 13 Q CB 1.837 30.562 28.738 -0.022 0.000 1.286 13 Q HN 0.823 nan 8.270 nan 0.000 0.445 14 I N 3.003 123.486 120.570 -0.144 0.000 2.382 14 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 14 I C 0.201 176.117 176.117 -0.336 0.000 1.002 14 I CA -0.798 60.366 61.300 -0.228 0.000 1.135 14 I CB 1.863 39.771 38.000 -0.153 0.000 1.288 14 I HN 0.710 nan 8.210 nan 0.000 0.448 15 G N 7.471 115.846 108.800 -0.708 0.000 2.325 15 G HA2 0.672 4.632 3.960 -0.001 0.000 0.298 15 G HA3 0.672 4.632 3.960 -0.001 0.000 0.298 15 G C -0.561 174.081 174.900 -0.430 0.000 1.134 15 G CA -0.336 44.348 45.100 -0.693 0.000 0.876 15 G HN 0.514 nan 8.290 nan 0.000 0.452 16 I N 2.466 122.852 120.570 -0.307 0.000 2.389 16 I HA 0.183 4.353 4.170 -0.001 0.000 0.288 16 I C -0.240 175.759 176.117 -0.196 0.000 0.999 16 I CA -0.920 60.255 61.300 -0.209 0.000 1.129 16 I CB 2.227 40.129 38.000 -0.162 0.000 1.288 16 I HN 0.051 nan 8.210 nan 0.000 0.444 17 V N 7.299 127.137 119.914 -0.127 0.000 2.461 17 V HA 0.343 4.463 4.120 -0.001 0.000 0.275 17 V C 0.215 176.302 176.094 -0.010 0.000 1.047 17 V CA -0.311 61.940 62.300 -0.081 0.000 0.955 17 V CB 1.432 33.289 31.823 0.056 0.000 0.988 17 V HN 0.559 nan 8.190 nan 0.000 0.471 18 V N 3.561 123.422 119.914 -0.090 0.000 3.141 18 V HA 0.626 4.745 4.120 -0.001 0.000 0.312 18 V C 0.524 176.557 176.094 -0.101 0.000 1.157 18 V CA -0.869 61.388 62.300 -0.072 0.000 1.041 18 V CB 2.224 33.991 31.823 -0.093 0.000 1.071 18 V HN 0.606 nan 8.190 nan 0.000 0.441 19 R N -0.182 120.269 120.500 -0.082 0.000 2.189 19 R HA 0.254 4.593 4.340 -0.001 0.000 0.203 19 R C -0.161 176.058 176.300 -0.135 0.000 1.012 19 R CA 0.871 56.916 56.100 -0.092 0.000 1.015 19 R CB 0.276 30.542 30.300 -0.057 0.000 0.938 19 R HN 0.882 nan 8.270 nan 0.000 0.472 20 D N 0.051 120.364 120.400 -0.145 0.000 2.358 20 D HA 0.080 4.720 4.640 -0.001 0.000 0.253 20 D C 0.291 176.465 176.300 -0.209 0.000 1.288 20 D CA -0.253 53.641 54.000 -0.177 0.000 0.950 20 D CB 1.000 41.733 40.800 -0.113 0.000 1.197 20 D HN -0.051 nan 8.370 nan 0.000 0.550 21 I N 2.627 122.992 120.570 -0.343 0.000 2.361 21 I HA -0.224 3.945 4.170 -0.001 0.000 0.251 21 I C 1.398 177.368 176.117 -0.244 0.000 1.133 21 I CA 1.182 62.267 61.300 -0.358 0.000 1.413 21 I CB 0.515 38.154 38.000 -0.601 0.000 1.073 21 I HN 0.299 nan 8.210 nan 0.000 0.424 22 E N 0.533 120.582 120.200 -0.252 0.000 2.077 22 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 22 E C 1.934 178.527 176.600 -0.012 0.000 0.989 22 E CA 1.505 57.856 56.400 -0.081 0.000 0.800 22 E CB -0.192 29.480 29.700 -0.046 0.000 0.746 22 E HN 0.533 nan 8.360 nan 0.000 0.452 23 E N 0.152 120.330 120.200 -0.037 0.000 2.031 23 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 23 E C 1.893 178.511 176.600 0.031 0.000 0.994 23 E CA 1.561 57.958 56.400 -0.004 0.000 0.800 23 E CB -0.024 29.660 29.700 -0.026 0.000 0.752 23 E HN 0.086 nan 8.360 nan 0.000 0.447 24 S N 1.248 116.964 115.700 0.026 0.000 2.382 24 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 24 S C 1.961 176.704 174.600 0.240 0.000 1.027 24 S CA 1.150 59.415 58.200 0.109 0.000 0.991 24 S CB -0.399 62.848 63.200 0.078 0.000 0.823 24 S HN 0.490 nan 8.310 nan 0.000 0.469 25 L N 1.142 122.481 121.223 0.193 0.000 2.201 25 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 25 L C 2.337 179.433 176.870 0.375 0.000 1.105 25 L CA 1.734 56.789 54.840 0.357 0.000 0.775 25 L CB -0.473 41.718 42.059 0.221 0.000 0.913 25 L HN 0.362 nan 8.230 nan 0.000 0.440 26 Q N 0.533 120.462 119.800 0.215 0.000 2.083 26 Q HA -0.207 4.133 4.340 -0.001 0.000 0.198 26 Q C 1.767 177.862 176.000 0.157 0.000 0.969 26 Q CA 1.992 57.901 55.803 0.176 0.000 0.838 26 Q CB -0.132 28.669 28.738 0.104 0.000 0.900 26 Q HN 0.675 nan 8.270 nan 0.000 0.436 27 N N -1.024 117.743 118.700 0.113 0.000 2.104 27 N HA -0.188 4.552 4.740 -0.001 0.000 0.190 27 N C 1.453 176.963 175.510 -0.000 0.000 1.024 27 N CA 1.360 54.423 53.050 0.022 0.000 0.853 27 N CB -0.118 38.336 38.487 -0.055 0.000 1.008 27 N HN 0.257 nan 8.380 nan 0.000 0.424 28 Y N 0.925 121.227 120.300 0.003 0.000 2.242 28 Y HA -0.082 4.468 4.550 -0.001 0.000 0.291 28 Y C 2.396 178.329 175.900 0.056 0.000 1.137 28 Y CA 1.131 59.172 58.100 -0.098 0.000 1.181 28 Y CB -0.277 37.812 38.460 -0.618 0.000 0.989 28 Y HN 0.090 nan 8.280 nan 0.000 0.527 29 A N -0.159 122.879 122.820 0.364 0.000 1.930 29 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 29 A C 2.118 179.857 177.584 0.257 0.000 1.175 29 A CA 1.613 53.911 52.037 0.435 0.000 0.627 29 A CB -0.339 18.906 19.000 0.408 0.000 0.815 29 A HN 0.298 nan 8.150 nan 0.000 0.443 30 E N -0.880 119.423 120.200 0.172 0.000 2.028 30 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 30 E C 1.787 178.405 176.600 0.030 0.000 0.988 30 E CA 1.013 57.465 56.400 0.086 0.000 0.799 30 E CB -0.582 29.152 29.700 0.057 0.000 0.755 30 E HN 0.641 nan 8.360 nan 0.000 0.447 31 F N 0.632 120.496 119.950 -0.142 0.000 2.095 31 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 31 F C 1.859 177.432 175.800 -0.379 0.000 1.104 31 F CA 1.395 59.193 58.000 -0.335 0.000 1.232 31 F CB -0.241 38.410 39.000 -0.582 0.000 0.987 31 F HN -0.085 nan 8.300 nan 0.000 0.475 32 F N 0.638 120.607 119.950 0.032 0.000 2.797 32 F HA 0.275 4.801 4.527 -0.001 0.000 0.302 32 F C 1.735 177.522 175.800 -0.021 0.000 1.130 32 F CA 0.547 58.540 58.000 -0.012 0.000 1.387 32 F CB -0.703 38.365 39.000 0.112 0.000 1.107 32 F HN 0.093 nan 8.300 nan 0.000 0.577 33 G N 1.645 110.499 108.800 0.089 0.000 2.338 33 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.296 33 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.296 33 G C -0.120 174.858 174.900 0.131 0.000 1.040 33 G CA 0.324 45.465 45.100 0.069 0.000 1.004 33 G HN 0.488 nan 8.290 nan 0.000 0.509 34 V N -3.943 116.094 119.914 0.204 0.000 2.960 34 V HA 0.777 4.897 4.120 -0.001 0.000 0.315 34 V C 0.396 176.603 176.094 0.188 0.000 1.087 34 V CA -1.733 60.692 62.300 0.208 0.000 0.982 34 V CB 1.979 33.980 31.823 0.298 0.000 1.039 34 V HN 0.297 nan 8.190 nan 0.000 0.437 35 E N 1.220 121.498 120.200 0.129 0.000 2.376 35 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 35 E C -0.302 176.357 176.600 0.098 0.000 1.009 35 E CA -0.206 56.250 56.400 0.093 0.000 0.902 35 E CB 0.841 30.571 29.700 0.050 0.000 0.972 35 E HN 0.629 nan 8.360 nan 0.000 0.439 36 K N 4.760 125.219 120.400 0.097 0.000 2.511 36 K HA 0.016 4.335 4.320 -0.001 0.000 0.280 36 K C -2.066 174.507 176.600 -0.045 0.000 1.008 36 K CA -0.676 55.657 56.287 0.076 0.000 1.050 36 K CB 0.380 32.931 32.500 0.086 0.000 0.889 36 K HN 0.218 nan 8.250 nan 0.000 0.484 37 P HA 0.139 nan 4.420 nan 0.000 0.281 37 P C -1.194 176.042 177.300 -0.107 0.000 1.264 37 P CA -0.625 62.337 63.100 -0.230 0.000 0.824 37 P CB 1.031 32.421 31.700 -0.517 0.000 1.092 38 Q N 0.288 120.050 119.800 -0.064 0.000 2.230 38 Q HA 0.320 4.659 4.340 -0.001 0.000 0.248 38 Q C -0.351 175.673 176.000 0.039 0.000 0.915 38 Q CA -0.453 55.321 55.803 -0.048 0.000 0.900 38 Q CB 1.344 30.028 28.738 -0.091 0.000 1.229 38 Q HN 0.537 nan 8.270 nan 0.000 0.439 39 W N 2.344 123.610 121.300 -0.056 0.000 2.485 39 W HA 0.733 5.393 4.660 0.000 0.000 0.364 39 W C -1.168 175.355 176.519 0.008 0.000 1.171 39 W CA -1.039 56.225 57.345 -0.136 0.000 1.304 39 W CB 0.368 29.652 29.460 -0.294 0.000 1.335 39 W HN 0.654 nan 8.180 nan 0.000 0.643 40 F N -1.646 118.398 119.950 0.157 0.000 2.693 40 F HA 0.593 5.120 4.527 -0.001 0.000 0.309 40 F C -1.824 174.075 175.800 0.164 0.000 1.129 40 F CA -2.269 55.745 58.000 0.023 0.000 0.948 40 F CB 0.722 39.700 39.000 -0.035 0.000 1.315 40 F HN 0.361 nan 8.300 nan 0.000 0.447 41 W N 2.141 123.638 121.300 0.328 0.000 2.272 41 W HA 0.508 5.167 4.660 -0.001 0.000 0.318 41 W C 0.509 177.141 176.519 0.189 0.000 1.255 41 W CA -0.138 57.318 57.345 0.185 0.000 1.200 41 W CB 1.779 31.362 29.460 0.206 0.000 1.170 41 W HN 0.799 nan 8.180 nan 0.000 0.549 42 T N -0.194 114.572 114.554 0.353 0.000 2.813 42 T HA 0.082 4.431 4.350 -0.001 0.000 0.297 42 T C 0.150 175.039 174.700 0.316 0.000 1.036 42 T CA -0.975 61.301 62.100 0.293 0.000 1.044 42 T CB 0.626 69.581 68.868 0.146 0.000 0.993 42 T HN 0.254 nan 8.240 nan 0.000 0.535 43 D N 1.977 122.540 120.400 0.271 0.000 2.419 43 D HA 0.135 4.774 4.640 -0.001 0.000 0.236 43 D C 0.357 176.747 176.300 0.149 0.000 1.165 43 D CA 0.070 54.184 54.000 0.190 0.000 0.882 43 D CB 0.329 41.221 40.800 0.153 0.000 1.201 43 D HN 0.795 nan 8.370 nan 0.000 0.443 44 D N -0.341 120.114 120.400 0.092 0.000 2.358 44 D HA -0.084 4.555 4.640 -0.001 0.000 0.244 44 D C 1.115 177.463 176.300 0.079 0.000 1.163 44 D CA -0.453 53.601 54.000 0.090 0.000 0.945 44 D CB 0.199 41.034 40.800 0.058 0.000 1.152 44 D HN 0.418 nan 8.370 nan 0.000 0.451 45 Y N 0.777 121.094 120.300 0.029 0.000 2.228 45 Y HA -0.308 4.242 4.550 -0.001 0.000 0.285 45 Y C 2.343 178.199 175.900 -0.073 0.000 1.178 45 Y CA 2.598 60.708 58.100 0.017 0.000 1.202 45 Y CB -0.361 38.131 38.460 0.053 0.000 0.974 45 Y HN 0.468 nan 8.280 nan 0.000 0.527 46 S N -1.214 114.435 115.700 -0.086 0.000 2.447 46 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 46 S C 1.648 176.014 174.600 -0.390 0.000 1.006 46 S CA 1.372 59.477 58.200 -0.158 0.000 0.957 46 S CB -0.196 63.014 63.200 0.017 0.000 0.773 46 S HN 0.555 nan 8.310 nan 0.000 0.507 47 K N 0.522 120.682 120.400 -0.401 0.000 2.329 47 K HA 0.500 4.819 4.320 -0.001 0.000 0.198 47 K C 2.336 178.587 176.600 -0.582 0.000 1.085 47 K CA 0.650 56.700 56.287 -0.395 0.000 0.961 47 K CB -0.253 32.185 32.500 -0.102 0.000 0.971 47 K HN 0.313 nan 8.250 nan 0.000 0.502 48 A N 0.582 123.163 122.820 -0.400 0.000 1.929 48 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 48 A C 0.061 177.514 177.584 -0.219 0.000 1.176 48 A CA 1.146 53.091 52.037 -0.153 0.000 0.628 48 A CB -0.500 18.559 19.000 0.099 0.000 0.816 48 A HN 0.471 nan 8.150 nan 0.000 0.444 49 H N -0.294 118.530 119.070 -0.410 0.000 2.861 49 H HA -0.124 4.432 4.556 -0.001 0.000 0.289 49 H C -0.257 175.026 175.328 -0.076 0.000 1.176 49 H CA 0.940 56.667 56.048 -0.535 0.000 1.146 49 H CB -2.925 26.690 29.762 -0.246 0.000 1.330 49 H HN 0.466 nan 8.280 nan 0.000 0.379 50 T N 1.946 116.618 114.554 0.197 0.000 2.866 50 T HA 0.198 4.547 4.350 -0.001 0.000 0.293 50 T C 0.944 175.863 174.700 0.364 0.000 1.005 50 T CA 0.442 62.739 62.100 0.327 0.000 1.162 50 T CB 0.963 70.064 68.868 0.388 0.000 0.968 50 T HN 0.236 nan 8.240 nan 0.000 0.530 51 K N 2.480 123.030 120.400 0.251 0.000 2.502 51 K HA 0.429 4.748 4.320 -0.001 0.000 0.254 51 K C -1.228 175.525 176.600 0.255 0.000 0.947 51 K CA -0.677 55.748 56.287 0.230 0.000 0.834 51 K CB 1.306 33.904 32.500 0.163 0.000 1.112 51 K HN 0.470 nan 8.250 nan 0.000 0.427 52 F N 4.232 124.218 119.950 0.059 0.000 2.402 52 F HA 0.312 4.839 4.527 -0.001 0.000 0.355 52 F C -0.020 175.792 175.800 0.021 0.000 1.123 52 F CA -1.092 56.919 58.000 0.019 0.000 1.021 52 F CB 0.597 39.591 39.000 -0.011 0.000 1.160 52 F HN 0.600 nan 8.300 nan 0.000 0.451 53 N N 4.283 122.811 118.700 -0.286 0.000 2.727 53 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 53 N C 1.103 176.526 175.510 -0.145 0.000 1.048 53 N CA 1.268 54.120 53.050 -0.329 0.000 0.714 53 N CB -1.356 36.763 38.487 -0.613 0.000 0.959 53 N HN 1.327 nan 8.380 nan 0.000 0.544 54 G N -0.923 107.857 108.800 -0.034 0.000 2.234 54 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.260 54 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.260 54 G C 0.160 175.074 174.900 0.024 0.000 0.987 54 G CA 0.789 45.891 45.100 0.004 0.000 0.625 54 G HN 0.693 nan 8.290 nan 0.000 0.532 55 R N 1.206 121.720 120.500 0.022 0.000 2.407 55 R HA 0.592 4.931 4.340 -0.001 0.000 0.303 55 R C -2.529 173.833 176.300 0.103 0.000 0.981 55 R CA -1.884 54.242 56.100 0.044 0.000 0.905 55 R CB 1.308 31.614 30.300 0.011 0.000 1.099 55 R HN 0.078 nan 8.270 nan 0.000 0.459 56 P HA 0.121 nan 4.420 nan 0.000 0.274 56 P C -1.238 176.078 177.300 0.026 0.000 1.231 56 P CA -0.221 62.939 63.100 0.099 0.000 0.790 56 P CB 1.453 33.142 31.700 -0.020 0.000 0.951 57 T N 1.039 115.641 114.554 0.081 0.000 2.933 57 T HA 0.231 4.580 4.350 -0.001 0.000 0.305 57 T C 0.439 175.197 174.700 0.095 0.000 1.092 57 T CA -0.737 61.406 62.100 0.071 0.000 1.008 57 T CB 0.689 69.655 68.868 0.163 0.000 1.102 57 T HN 0.112 nan 8.240 nan 0.000 0.469 58 K N 2.220 122.639 120.400 0.031 0.000 2.487 58 K HA 0.263 4.582 4.320 -0.001 0.000 0.192 58 K C 1.052 177.746 176.600 0.157 0.000 1.027 58 K CA 0.011 56.353 56.287 0.092 0.000 1.054 58 K CB -0.261 32.248 32.500 0.016 0.000 0.824 58 K HN 0.747 nan 8.250 nan 0.000 0.510 59 A N 2.206 125.132 122.820 0.176 0.000 2.584 59 A HA -0.014 4.305 4.320 -0.001 0.000 0.239 59 A C 0.062 177.822 177.584 0.293 0.000 1.043 59 A CA 0.684 52.851 52.037 0.217 0.000 0.756 59 A CB 0.050 19.175 19.000 0.209 0.000 0.963 59 A HN 0.295 nan 8.150 nan 0.000 0.511 60 R N 0.688 121.353 120.500 0.275 0.000 2.836 60 R HA 0.783 5.123 4.340 -0.001 0.000 0.269 60 R C -0.759 175.740 176.300 0.331 0.000 1.010 60 R CA -0.267 56.016 56.100 0.305 0.000 0.930 60 R CB 2.501 32.941 30.300 0.234 0.000 1.218 60 R HN 1.027 nan 8.270 nan 0.000 0.473 61 A N 1.213 124.147 122.820 0.190 0.000 2.587 61 A HA 0.523 4.842 4.320 -0.001 0.000 0.293 61 A C -1.384 175.945 177.584 -0.424 0.000 1.087 61 A CA -0.908 51.035 52.037 -0.155 0.000 0.692 61 A CB 1.595 20.233 19.000 -0.604 0.000 1.291 61 A HN 0.562 nan 8.150 nan 0.000 0.407 62 K N 0.982 120.875 120.400 -0.846 0.000 2.234 62 K HA 0.623 4.942 4.320 -0.001 0.000 0.282 62 K C -1.117 174.988 176.600 -0.824 0.000 1.039 62 K CA 0.040 55.718 56.287 -1.015 0.000 0.928 62 K CB 0.893 32.560 32.500 -1.388 0.000 1.039 62 K HN 0.533 nan 8.250 nan 0.000 0.470 63 L N 1.588 122.275 121.223 -0.893 0.000 2.354 63 L HA 0.747 5.086 4.340 -0.001 0.000 0.269 63 L C -0.676 175.664 176.870 -0.884 0.000 1.005 63 L CA -1.036 53.193 54.840 -1.020 0.000 0.819 63 L CB 2.095 43.385 42.059 -1.281 0.000 1.311 63 L HN 0.698 nan 8.230 nan 0.000 0.423 64 A N 1.904 124.232 122.820 -0.820 0.000 2.488 64 A HA 0.843 5.163 4.320 -0.001 0.000 0.298 64 A C -1.591 175.585 177.584 -0.681 0.000 1.044 64 A CA -0.328 51.391 52.037 -0.530 0.000 0.693 64 A CB 1.150 19.984 19.000 -0.277 0.000 1.272 64 A HN 0.444 nan 8.150 nan 0.000 0.402 65 F N 0.490 120.312 119.950 -0.213 0.000 2.522 65 F HA 0.793 5.319 4.527 -0.001 0.000 0.324 65 F C -0.529 175.049 175.800 -0.370 0.000 1.077 65 F CA -0.651 57.236 58.000 -0.188 0.000 0.944 65 F CB 1.974 40.910 39.000 -0.106 0.000 1.175 65 F HN 0.455 nan 8.300 nan 0.000 0.468 66 F N 0.631 120.617 119.950 0.059 0.000 2.529 66 F HA 0.496 5.023 4.527 -0.001 0.000 0.320 66 F C -0.553 175.215 175.800 -0.053 0.000 1.118 66 F CA -0.888 57.093 58.000 -0.032 0.000 0.915 66 F CB 1.952 40.872 39.000 -0.134 0.000 1.161 66 F HN 0.291 nan 8.300 nan 0.000 0.445 67 E N 3.982 124.241 120.200 0.099 0.000 2.113 67 E HA 0.537 4.886 4.350 -0.001 0.000 0.273 67 E C -1.028 175.575 176.600 0.005 0.000 0.924 67 E CA -0.156 56.259 56.400 0.025 0.000 0.764 67 E CB 1.198 30.896 29.700 -0.004 0.000 1.104 67 E HN 0.451 nan 8.360 nan 0.000 0.406 68 L N 3.175 124.374 121.223 -0.039 0.000 2.495 68 L HA 0.502 4.841 4.340 -0.001 0.000 0.248 68 L C 0.936 177.790 176.870 -0.027 0.000 1.229 68 L CA -0.548 54.254 54.840 -0.064 0.000 0.942 68 L CB 0.606 42.541 42.059 -0.206 0.000 1.242 68 L HN 0.776 nan 8.230 nan 0.000 0.484 69 G N 2.632 111.429 108.800 -0.005 0.000 2.565 69 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.295 69 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.295 69 G C -1.210 173.690 174.900 -0.000 0.000 1.165 69 G CA 0.261 45.364 45.100 0.005 0.000 0.977 69 G HN 0.492 nan 8.290 nan 0.000 0.546 70 P HA 0.227 nan 4.420 nan 0.000 0.242 70 P C 0.434 177.732 177.300 -0.003 0.000 1.197 70 P CA 0.801 63.907 63.100 0.009 0.000 0.765 70 P CB 0.094 31.807 31.700 0.022 0.000 0.936 71 L N 0.115 121.329 121.223 -0.016 0.000 2.329 71 L HA 0.481 4.820 4.340 -0.001 0.000 0.279 71 L C -0.539 176.307 176.870 -0.041 0.000 1.014 71 L CA -0.770 54.050 54.840 -0.033 0.000 0.814 71 L CB 2.032 44.066 42.059 -0.041 0.000 1.257 71 L HN -0.251 nan 8.230 nan 0.000 0.424 72 Q N 4.777 124.555 119.800 -0.037 0.000 2.341 72 Q HA 0.458 4.798 4.340 -0.001 0.000 0.268 72 Q C -1.783 174.219 176.000 0.003 0.000 1.013 72 Q CA -0.529 55.271 55.803 -0.005 0.000 0.798 72 Q CB 1.434 30.163 28.738 -0.015 0.000 1.253 72 Q HN 0.788 nan 8.270 nan 0.000 0.457 73 L N 3.913 125.144 121.223 0.013 0.000 2.264 73 L HA 0.420 4.759 4.340 -0.001 0.000 0.289 73 L C -0.361 176.500 176.870 -0.014 0.000 1.044 73 L CA -0.230 54.568 54.840 -0.071 0.000 0.807 73 L CB 1.427 43.356 42.059 -0.215 0.000 1.192 73 L HN 0.693 nan 8.230 nan 0.000 0.425 74 E N 5.660 125.790 120.200 -0.117 0.000 2.145 74 E HA 0.399 4.749 4.350 -0.001 0.000 0.270 74 E C -1.403 174.968 176.600 -0.381 0.000 0.906 74 E CA -0.678 55.569 56.400 -0.254 0.000 0.761 74 E CB 1.362 30.969 29.700 -0.154 0.000 1.116 74 E HN 0.539 nan 8.360 nan 0.000 0.408 75 L N 5.706 126.660 121.223 -0.448 0.000 2.312 75 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 75 L C -0.157 176.407 176.870 -0.509 0.000 1.070 75 L CA -0.747 53.845 54.840 -0.412 0.000 0.805 75 L CB 1.073 42.939 42.059 -0.322 0.000 1.174 75 L HN 0.560 nan 8.230 nan 0.000 0.434 76 I N 2.835 123.126 120.570 -0.466 0.000 2.468 76 I HA 0.271 4.440 4.170 -0.001 0.000 0.285 76 I C -0.379 175.455 176.117 -0.472 0.000 1.039 76 I CA -0.302 60.652 61.300 -0.576 0.000 1.074 76 I CB 2.095 39.683 38.000 -0.686 0.000 1.228 76 I HN 0.615 nan 8.210 nan 0.000 0.436 77 E N 8.932 128.820 120.200 -0.520 0.000 2.183 77 E HA 0.388 4.738 4.350 -0.001 0.000 0.250 77 E C -2.548 173.831 176.600 -0.369 0.000 0.901 77 E CA -1.936 54.217 56.400 -0.412 0.000 0.741 77 E CB 1.595 31.000 29.700 -0.491 0.000 1.182 77 E HN 0.247 nan 8.360 nan 0.000 0.425 78 P HA 0.076 nan 4.420 nan 0.000 0.276 78 P C -0.598 176.731 177.300 0.048 0.000 1.244 78 P CA -0.327 62.741 63.100 -0.054 0.000 0.801 78 P CB 1.225 32.970 31.700 0.076 0.000 1.006 79 D N 0.633 121.130 120.400 0.162 0.000 2.425 79 D HA 0.045 4.685 4.640 -0.001 0.000 0.274 79 D C 0.834 177.197 176.300 0.105 0.000 1.242 79 D CA -0.040 54.063 54.000 0.172 0.000 1.060 79 D CB -0.129 40.785 40.800 0.191 0.000 1.112 79 D HN 0.246 nan 8.370 nan 0.000 0.561 80 E N -1.220 119.029 120.200 0.081 0.000 2.479 80 E HA 0.084 4.433 4.350 -0.001 0.000 0.193 80 E C -0.225 176.411 176.600 0.060 0.000 1.049 80 E CA -0.216 56.220 56.400 0.060 0.000 0.870 80 E CB -0.470 29.256 29.700 0.045 0.000 0.944 80 E HN 0.400 nan 8.360 nan 0.000 0.492 81 N N 1.560 120.302 118.700 0.070 0.000 2.326 81 N HA 0.066 4.806 4.740 -0.001 0.000 0.239 81 N C -2.597 172.952 175.510 0.065 0.000 1.301 81 N CA -0.936 52.155 53.050 0.068 0.000 0.909 81 N CB 0.284 38.818 38.487 0.077 0.000 1.156 81 N HN -0.164 nan 8.380 nan 0.000 0.462 82 P HA 0.127 nan 4.420 nan 0.000 0.276 82 P C -1.012 176.220 177.300 -0.113 0.000 1.235 82 P CA 0.111 63.269 63.100 0.096 0.000 0.772 82 P CB 0.920 32.765 31.700 0.242 0.000 0.871 83 S N 0.032 115.400 115.700 -0.553 0.000 2.615 83 S HA 0.238 4.708 4.470 -0.001 0.000 0.268 83 S C 0.803 174.486 174.600 -1.528 0.000 1.146 83 S CA -0.322 57.163 58.200 -1.191 0.000 0.818 83 S CB 0.840 63.736 63.200 -0.505 0.000 1.111 83 S HN 0.294 nan 8.310 nan 0.000 0.465 84 T N 0.001 113.597 114.554 -1.595 0.000 2.788 84 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 84 T C 1.168 175.586 174.700 -0.470 0.000 1.044 84 T CA 1.893 63.481 62.100 -0.854 0.000 1.139 84 T CB -0.520 67.877 68.868 -0.785 0.000 0.867 84 T HN 0.612 nan 8.240 nan 0.000 0.454 85 W N 1.319 122.365 121.300 -0.422 0.000 2.355 85 W HA 0.036 4.696 4.660 -0.000 0.000 0.309 85 W C 2.651 179.097 176.519 -0.123 0.000 1.206 85 W CA 0.809 57.915 57.345 -0.397 0.000 1.284 85 W CB -1.345 27.857 29.460 -0.431 0.000 1.145 85 W HN 0.264 nan 8.180 nan 0.000 0.502 86 R N 1.352 121.901 120.500 0.082 0.000 2.081 86 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 86 R C 2.025 178.368 176.300 0.072 0.000 1.131 86 R CA 2.040 58.183 56.100 0.071 0.000 0.960 86 R CB -1.137 29.187 30.300 0.039 0.000 0.856 86 R HN 0.138 nan 8.270 nan 0.000 0.436 87 E N -0.772 119.453 120.200 0.042 0.000 2.085 87 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 87 E C 1.731 178.412 176.600 0.135 0.000 0.994 87 E CA 1.478 57.941 56.400 0.105 0.000 0.801 87 E CB -0.289 29.517 29.700 0.176 0.000 0.743 87 E HN 0.392 nan 8.360 nan 0.000 0.453 88 F N 1.137 121.121 119.950 0.058 0.000 2.102 88 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 88 F C 2.229 178.070 175.800 0.069 0.000 1.105 88 F CA 1.342 59.404 58.000 0.104 0.000 1.239 88 F CB -0.408 38.738 39.000 0.243 0.000 0.991 88 F HN 0.105 nan 8.300 nan 0.000 0.474 89 L N 0.911 122.271 121.223 0.229 0.000 1.970 89 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 89 L C 2.024 178.880 176.870 -0.023 0.000 1.071 89 L CA 2.214 57.115 54.840 0.102 0.000 0.751 89 L CB -1.334 40.796 42.059 0.119 0.000 0.889 89 L HN 0.104 nan 8.230 nan 0.000 0.432 90 D N -0.265 120.135 120.400 0.000 0.000 2.116 90 D HA -0.238 4.402 4.640 -0.001 0.000 0.193 90 D C 2.108 178.375 176.300 -0.055 0.000 0.998 90 D CA 1.602 55.593 54.000 -0.017 0.000 0.836 90 D CB -0.181 40.624 40.800 0.008 0.000 0.951 90 D HN 0.397 nan 8.370 nan 0.000 0.449 91 K N 0.092 120.442 120.400 -0.082 0.000 2.305 91 K HA -0.013 4.307 4.320 -0.001 0.000 0.199 91 K C 1.304 177.790 176.600 -0.190 0.000 1.047 91 K CA 0.558 56.779 56.287 -0.110 0.000 0.976 91 K CB 0.299 32.750 32.500 -0.080 0.000 0.765 91 K HN 0.010 nan 8.250 nan 0.000 0.474 92 N N -0.332 118.169 118.700 -0.332 0.000 2.239 92 N HA 0.036 4.776 4.740 -0.001 0.000 0.208 92 N C 0.067 175.396 175.510 -0.301 0.000 1.200 92 N CA 0.801 53.595 53.050 -0.427 0.000 0.895 92 N CB 1.334 39.255 38.487 -0.943 0.000 1.085 92 N HN 0.283 nan 8.380 nan 0.000 0.500 93 G N 1.635 110.304 108.800 -0.218 0.000 2.796 93 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.571 93 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.571 93 G C -0.866 174.021 174.900 -0.022 0.000 1.370 93 G CA -0.612 44.434 45.100 -0.091 0.000 0.856 93 G HN 0.337 nan 8.290 nan 0.000 0.538 94 E N 0.055 120.283 120.200 0.047 0.000 2.442 94 E HA 0.433 4.783 4.350 -0.001 0.000 0.262 94 E C 0.826 177.541 176.600 0.192 0.000 1.004 94 E CA 1.045 57.521 56.400 0.126 0.000 0.928 94 E CB 0.708 30.441 29.700 0.056 0.000 0.937 94 E HN 1.614 nan 8.360 nan 0.000 0.446 95 G N 1.512 110.497 108.800 0.308 0.000 2.313 95 G HA2 0.150 4.109 3.960 -0.001 0.000 0.296 95 G HA3 0.150 4.109 3.960 -0.001 0.000 0.296 95 G C -1.046 173.976 174.900 0.204 0.000 1.356 95 G CA -1.179 44.092 45.100 0.285 0.000 0.833 95 G HN 0.423 nan 8.290 nan 0.000 0.552 96 I N 1.761 122.396 120.570 0.109 0.000 2.587 96 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 96 I C 1.622 177.579 176.117 -0.266 0.000 1.134 96 I CA -0.207 61.055 61.300 -0.063 0.000 1.410 96 I CB 0.864 38.845 38.000 -0.032 0.000 1.392 96 I HN 0.746 nan 8.210 nan 0.000 0.545 97 H N 7.563 126.283 119.070 -0.584 0.000 2.451 97 H HA 0.105 4.661 4.556 -0.001 0.000 0.294 97 H C 0.034 175.229 175.328 -0.223 0.000 1.028 97 H CA 0.786 56.351 56.048 -0.805 0.000 1.349 97 H CB 0.637 30.006 29.762 -0.656 0.000 1.444 97 H HN 0.760 nan 8.280 nan 0.000 0.538 98 H N -1.875 117.116 119.070 -0.133 0.000 2.932 98 H HA 0.333 4.888 4.556 -0.001 0.000 0.307 98 H C -1.560 173.748 175.328 -0.034 0.000 1.391 98 H CA -0.901 55.114 56.048 -0.056 0.000 1.130 98 H CB 1.004 30.867 29.762 0.167 0.000 1.836 98 H HN 0.035 nan 8.280 nan 0.000 0.522 99 I N 1.391 122.038 120.570 0.128 0.000 2.447 99 I HA 0.554 4.724 4.170 -0.001 0.000 0.287 99 I C -0.315 175.743 176.117 -0.098 0.000 1.023 99 I CA -0.699 60.557 61.300 -0.072 0.000 1.083 99 I CB 1.666 39.590 38.000 -0.128 0.000 1.245 99 I HN 0.743 nan 8.210 nan 0.000 0.434 100 A N 6.488 129.203 122.820 -0.175 0.000 2.337 100 A HA 0.901 5.220 4.320 -0.001 0.000 0.329 100 A C -1.281 176.016 177.584 -0.478 0.000 1.146 100 A CA -0.304 51.610 52.037 -0.204 0.000 0.800 100 A CB 0.802 19.790 19.000 -0.021 0.000 1.220 100 A HN 0.521 nan 8.150 nan 0.000 0.472 101 F N 1.004 120.977 119.950 0.039 0.000 2.520 101 F HA 0.496 5.022 4.527 -0.001 0.000 0.322 101 F C 0.148 175.961 175.800 0.023 0.000 1.103 101 F CA -0.810 57.206 58.000 0.028 0.000 0.926 101 F CB 2.160 41.174 39.000 0.023 0.000 1.154 101 F HN 0.294 nan 8.300 nan 0.000 0.453 102 V N 3.977 124.009 119.914 0.196 0.000 2.583 102 V HA 0.530 4.650 4.120 -0.001 0.000 0.287 102 V C -0.207 175.959 176.094 0.119 0.000 1.051 102 V CA -0.565 61.811 62.300 0.126 0.000 1.010 102 V CB 1.246 33.119 31.823 0.084 0.000 0.988 102 V HN 0.613 nan 8.190 nan 0.000 0.478 103 V N 2.544 122.512 119.914 0.092 0.000 2.914 103 V HA 0.626 4.745 4.120 -0.001 0.000 0.314 103 V C 0.720 176.847 176.094 0.055 0.000 1.084 103 V CA -0.828 61.510 62.300 0.064 0.000 0.963 103 V CB 2.036 33.889 31.823 0.050 0.000 1.025 103 V HN 0.599 nan 8.190 nan 0.000 0.432 104 K N 0.415 120.840 120.400 0.042 0.000 2.155 104 K HA 0.038 4.358 4.320 -0.001 0.000 0.203 104 K C 0.169 176.796 176.600 0.045 0.000 1.052 104 K CA 1.353 57.666 56.287 0.043 0.000 0.948 104 K CB 0.153 32.671 32.500 0.031 0.000 0.728 104 K HN 0.941 nan 8.250 nan 0.000 0.448 105 D N 0.172 120.593 120.400 0.035 0.000 2.421 105 D HA 0.042 4.681 4.640 -0.001 0.000 0.254 105 D C 0.714 177.029 176.300 0.026 0.000 1.238 105 D CA -0.176 53.843 54.000 0.032 0.000 0.919 105 D CB 1.066 41.877 40.800 0.019 0.000 1.152 105 D HN -0.176 nan 8.370 nan 0.000 0.552 106 M N 3.269 122.891 119.600 0.036 0.000 2.082 106 M HA -0.157 4.322 4.480 -0.001 0.000 0.258 106 M C 1.066 177.365 176.300 -0.001 0.000 1.071 106 M CA 2.072 57.385 55.300 0.021 0.000 1.103 106 M CB -0.408 32.212 32.600 0.033 0.000 1.307 106 M HN 0.319 nan 8.290 nan 0.000 0.409 107 D N -0.905 119.500 120.400 0.008 0.000 2.133 107 D HA -0.248 4.391 4.640 -0.001 0.000 0.192 107 D C 1.963 178.264 176.300 0.003 0.000 1.001 107 D CA 2.412 56.417 54.000 0.007 0.000 0.844 107 D CB -0.164 40.646 40.800 0.017 0.000 0.944 107 D HN 0.562 nan 8.370 nan 0.000 0.447 108 R N 0.372 120.875 120.500 0.004 0.000 2.115 108 R HA -0.018 4.322 4.340 -0.001 0.000 0.226 108 R C 1.951 178.244 176.300 -0.012 0.000 1.100 108 R CA 0.990 57.093 56.100 0.004 0.000 0.980 108 R CB -0.091 30.213 30.300 0.006 0.000 0.875 108 R HN -0.090 nan 8.270 nan 0.000 0.445 109 K N 1.082 121.469 120.400 -0.022 0.000 2.057 109 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 109 K C 1.893 178.445 176.600 -0.081 0.000 1.050 109 K CA 1.401 57.666 56.287 -0.037 0.000 0.935 109 K CB -0.312 32.173 32.500 -0.025 0.000 0.715 109 K HN 0.193 nan 8.250 nan 0.000 0.439 110 V N 1.541 121.385 119.914 -0.117 0.000 2.594 110 V HA -0.189 3.931 4.120 -0.001 0.000 0.253 110 V C 2.471 178.375 176.094 -0.316 0.000 1.069 110 V CA 1.956 64.092 62.300 -0.274 0.000 1.082 110 V CB -0.381 31.271 31.823 -0.286 0.000 0.680 110 V HN 0.469 nan 8.190 nan 0.000 0.469 111 E N 0.419 120.568 120.200 -0.085 0.000 2.031 111 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 111 E C 2.155 178.779 176.600 0.041 0.000 0.994 111 E CA 1.667 58.101 56.400 0.057 0.000 0.800 111 E CB -0.105 29.637 29.700 0.070 0.000 0.752 111 E HN 0.715 nan 8.360 nan 0.000 0.447 112 E N 0.536 120.734 120.200 -0.002 0.000 2.065 112 E HA -0.231 4.118 4.350 -0.001 0.000 0.201 112 E C 2.294 178.895 176.600 0.001 0.000 1.016 112 E CA 1.623 58.024 56.400 0.002 0.000 0.818 112 E CB -0.187 29.503 29.700 -0.016 0.000 0.749 112 E HN 0.352 nan 8.360 nan 0.000 0.453 113 L N -0.175 121.017 121.223 -0.051 0.000 2.131 113 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 113 L C 2.361 179.245 176.870 0.023 0.000 1.092 113 L CA 0.809 55.620 54.840 -0.048 0.000 0.759 113 L CB -0.459 41.534 42.059 -0.110 0.000 0.903 113 L HN 0.178 nan 8.230 nan 0.000 0.435 114 Y N 0.642 120.952 120.300 0.016 0.000 2.181 114 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 114 Y C 2.764 178.671 175.900 0.011 0.000 1.146 114 Y CA 1.033 59.142 58.100 0.014 0.000 1.164 114 Y CB -0.552 37.915 38.460 0.011 0.000 0.982 114 Y HN 0.059 nan 8.280 nan 0.000 0.515 115 R N 0.074 120.681 120.500 0.177 0.000 2.193 115 R HA -0.116 4.223 4.340 -0.001 0.000 0.229 115 R C 1.604 177.946 176.300 0.070 0.000 1.110 115 R CA 1.108 57.267 56.100 0.098 0.000 0.988 115 R CB -0.170 30.171 30.300 0.069 0.000 0.871 115 R HN 0.270 nan 8.270 nan 0.000 0.458 116 K N -0.398 120.042 120.400 0.067 0.000 2.458 116 K HA 0.092 4.412 4.320 -0.001 0.000 0.194 116 K C 0.550 177.185 176.600 0.057 0.000 1.024 116 K CA 0.496 56.812 56.287 0.047 0.000 1.108 116 K CB 0.887 33.406 32.500 0.031 0.000 0.846 116 K HN 0.338 nan 8.250 nan 0.000 0.518 117 G N 1.402 110.251 108.800 0.082 0.000 2.137 117 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.237 117 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.237 117 G C 0.158 175.118 174.900 0.100 0.000 1.002 117 G CA 0.008 45.157 45.100 0.082 0.000 0.702 117 G HN 0.030 nan 8.290 nan 0.000 0.515 118 M N -0.808 118.869 119.600 0.129 0.000 2.531 118 M HA 0.785 5.265 4.480 -0.001 0.000 0.262 118 M C 0.406 176.831 176.300 0.208 0.000 1.168 118 M CA -0.716 54.656 55.300 0.119 0.000 0.926 118 M CB 1.105 33.739 32.600 0.058 0.000 1.445 118 M HN 0.271 nan 8.290 nan 0.000 0.531 119 K N -0.377 120.117 120.400 0.158 0.000 2.562 119 K HA 0.517 4.837 4.320 -0.001 0.000 0.267 119 K C -1.964 174.720 176.600 0.140 0.000 0.938 119 K CA -0.561 55.863 56.287 0.228 0.000 0.840 119 K CB 2.111 34.718 32.500 0.178 0.000 1.390 119 K HN 0.390 nan 8.250 nan 0.000 0.428 120 V N 5.570 125.581 119.914 0.162 0.000 2.432 120 V HA 0.137 4.256 4.120 -0.001 0.000 0.271 120 V C 1.129 177.305 176.094 0.135 0.000 1.046 120 V CA -0.137 62.233 62.300 0.116 0.000 0.945 120 V CB 0.646 32.526 31.823 0.096 0.000 0.992 120 V HN 0.762 nan 8.190 nan 0.000 0.471 121 I N 2.023 122.690 120.570 0.162 0.000 3.462 121 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 121 I C 0.683 176.947 176.117 0.244 0.000 1.236 121 I CA 0.790 62.187 61.300 0.162 0.000 1.418 121 I CB 0.162 38.262 38.000 0.167 0.000 1.102 121 I HN 0.644 nan 8.210 nan 0.000 0.441 122 Q N 1.779 121.751 119.800 0.286 0.000 2.352 122 Q HA 0.492 4.832 4.340 -0.001 0.000 0.270 122 Q C -1.645 174.485 176.000 0.216 0.000 1.006 122 Q CA -0.879 55.108 55.803 0.307 0.000 0.880 122 Q CB 1.922 30.841 28.738 0.302 0.000 1.392 122 Q HN 0.448 nan 8.270 nan 0.000 0.401 123 K N 0.860 121.263 120.400 0.005 0.000 2.533 123 K HA 0.974 5.294 4.320 -0.001 0.000 0.272 123 K C -0.883 175.425 176.600 -0.487 0.000 0.985 123 K CA -0.668 55.388 56.287 -0.385 0.000 0.876 123 K CB 2.123 34.517 32.500 -0.177 0.000 1.452 123 K HN 0.698 nan 8.250 nan 0.000 0.439 124 G N 0.477 108.796 108.800 -0.802 0.000 2.320 124 G HA2 0.303 4.263 3.960 -0.001 0.000 0.296 124 G HA3 0.303 4.263 3.960 -0.001 0.000 0.296 124 G C -2.037 172.801 174.900 -0.103 0.000 1.306 124 G CA -0.706 44.238 45.100 -0.260 0.000 0.836 124 G HN 0.569 nan 8.290 nan 0.000 0.517 125 D N -0.583 119.907 120.400 0.151 0.000 2.374 125 D HA 0.790 5.430 4.640 -0.001 0.000 0.239 125 D C -0.672 175.794 176.300 0.278 0.000 0.991 125 D CA 0.015 54.081 54.000 0.109 0.000 0.960 125 D CB 2.192 43.059 40.800 0.112 0.000 1.284 125 D HN 0.478 nan 8.370 nan 0.000 0.512 126 F N -2.087 117.967 119.950 0.173 0.000 2.685 126 F HA 0.407 4.933 4.527 -0.001 0.000 0.315 126 F C -0.313 175.533 175.800 0.077 0.000 1.126 126 F CA -1.215 56.876 58.000 0.151 0.000 0.950 126 F CB 0.625 39.733 39.000 0.180 0.000 1.360 126 F HN -0.158 nan 8.300 nan 0.000 0.469 127 E N 1.251 121.660 120.200 0.349 0.000 2.383 127 E HA 0.362 4.712 4.350 -0.001 0.000 0.257 127 E C 0.945 177.649 176.600 0.173 0.000 1.079 127 E CA 1.192 57.703 56.400 0.185 0.000 0.934 127 E CB 0.194 29.980 29.700 0.144 0.000 0.978 127 E HN 1.106 nan 8.360 nan 0.000 0.462 128 G N 2.175 110.962 108.800 -0.020 0.000 2.144 128 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 128 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 128 G C 0.493 175.072 174.900 -0.534 0.000 0.988 128 G CA 0.123 45.170 45.100 -0.087 0.000 0.659 128 G HN 1.002 nan 8.290 nan 0.000 0.522 129 G N -0.975 107.123 108.800 -1.170 0.000 2.336 129 G HA2 0.800 4.759 3.960 -0.001 0.000 0.286 129 G HA3 0.800 4.759 3.960 -0.001 0.000 0.286 129 G C -0.864 172.993 174.900 -1.739 0.000 1.269 129 G CA 0.436 44.436 45.100 -1.834 0.000 0.873 129 G HN 1.404 nan 8.290 nan 0.000 0.494 130 R N -1.653 118.174 120.500 -1.122 0.000 2.752 130 R HA 0.821 5.160 4.340 -0.001 0.000 0.271 130 R C -1.235 175.142 176.300 0.127 0.000 1.026 130 R CA -1.129 54.732 56.100 -0.398 0.000 0.901 130 R CB 1.426 31.630 30.300 -0.159 0.000 1.243 130 R HN 1.417 nan 8.270 nan 0.000 0.463 131 Y N -1.976 118.387 120.300 0.105 0.000 2.655 131 Y HA 0.918 5.467 4.550 -0.001 0.000 0.336 131 Y C -1.809 174.099 175.900 0.013 0.000 1.154 131 Y CA -1.246 56.904 58.100 0.083 0.000 1.055 131 Y CB 1.932 40.458 38.460 0.111 0.000 1.295 131 Y HN 0.970 nan 8.280 nan 0.000 0.465 132 A N 1.580 124.414 122.820 0.024 0.000 2.456 132 A HA 0.601 4.920 4.320 -0.001 0.000 0.288 132 A C -2.464 175.121 177.584 0.001 0.000 1.042 132 A CA -0.617 51.404 52.037 -0.027 0.000 0.738 132 A CB 0.328 19.304 19.000 -0.040 0.000 1.266 132 A HN 0.683 nan 8.150 nan 0.000 0.407 133 Y N 2.959 123.354 120.300 0.159 0.000 2.336 133 Y HA 0.462 5.011 4.550 -0.001 0.000 0.335 133 Y C 0.580 176.525 175.900 0.075 0.000 1.046 133 Y CA -0.235 57.934 58.100 0.115 0.000 1.198 133 Y CB 0.913 39.443 38.460 0.117 0.000 1.182 133 Y HN 0.459 nan 8.280 nan 0.000 0.502 134 I N 3.720 124.411 120.570 0.203 0.000 2.498 134 I HA 0.080 4.249 4.170 -0.001 0.000 0.301 134 I C 0.311 176.506 176.117 0.131 0.000 0.984 134 I CA -1.096 60.280 61.300 0.126 0.000 1.204 134 I CB 1.470 39.516 38.000 0.077 0.000 1.362 134 I HN 0.623 nan 8.210 nan 0.000 0.471 135 D N 2.880 123.344 120.400 0.105 0.000 2.885 135 D HA -0.059 4.580 4.640 -0.001 0.000 0.234 135 D C 1.016 177.364 176.300 0.079 0.000 1.129 135 D CA -0.171 53.884 54.000 0.092 0.000 0.991 135 D CB -0.295 40.555 40.800 0.083 0.000 1.137 135 D HN 0.654 nan 8.370 nan 0.000 0.459 136 T N -2.840 111.764 114.554 0.084 0.000 3.107 136 T HA -0.010 4.340 4.350 -0.001 0.000 0.249 136 T C 1.672 176.413 174.700 0.069 0.000 1.096 136 T CA -0.373 61.772 62.100 0.075 0.000 1.012 136 T CB -0.092 68.828 68.868 0.086 0.000 0.977 136 T HN 0.127 nan 8.240 nan 0.000 0.527 137 L N 1.514 122.779 121.223 0.069 0.000 2.043 137 L HA 0.014 4.353 4.340 -0.001 0.000 0.212 137 L C 2.681 179.586 176.870 0.058 0.000 1.075 137 L CA 1.758 56.637 54.840 0.066 0.000 0.752 137 L CB -0.398 41.704 42.059 0.071 0.000 0.891 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 R N -1.085 119.447 120.500 0.053 0.000 2.075 138 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 138 R C 2.222 178.547 176.300 0.042 0.000 1.126 138 R CA 1.342 57.469 56.100 0.044 0.000 0.963 138 R CB -0.553 29.771 30.300 0.039 0.000 0.858 138 R HN 0.508 nan 8.270 nan 0.000 0.435 139 A N 0.181 123.027 122.820 0.044 0.000 1.935 139 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 139 A C 1.859 179.469 177.584 0.044 0.000 1.178 139 A CA 0.777 52.838 52.037 0.041 0.000 0.640 139 A CB -0.056 18.968 19.000 0.039 0.000 0.825 139 A HN 0.164 nan 8.150 nan 0.000 0.447 140 L N -1.987 119.268 121.223 0.052 0.000 2.554 140 L HA 0.095 4.434 4.340 -0.001 0.000 0.225 140 L C 0.390 177.295 176.870 0.058 0.000 1.104 140 L CA 0.105 54.979 54.840 0.057 0.000 0.866 140 L CB 0.109 42.210 42.059 0.070 0.000 1.047 140 L HN 0.190 nan 8.230 nan 0.000 0.468 141 K N -0.654 119.780 120.400 0.057 0.000 3.512 141 K HA -0.139 4.181 4.320 -0.001 0.000 0.309 141 K C -0.321 176.319 176.600 0.067 0.000 1.350 141 K CA 0.723 57.045 56.287 0.058 0.000 0.960 141 K CB -2.042 30.488 32.500 0.051 0.000 1.290 141 K HN 0.270 nan 8.250 nan 0.000 0.454 142 V N 0.085 120.039 119.914 0.067 0.000 3.204 142 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 142 V C -1.145 174.987 176.094 0.062 0.000 1.328 142 V CA -0.942 61.394 62.300 0.061 0.000 1.035 142 V CB 2.264 34.120 31.823 0.055 0.000 1.095 142 V HN 0.283 nan 8.190 nan 0.000 0.442 143 M N 5.533 125.151 119.600 0.031 0.000 2.146 143 M HA 0.526 5.005 4.480 -0.001 0.000 0.357 143 M C -1.176 175.209 176.300 0.140 0.000 1.261 143 M CA -0.327 55.008 55.300 0.058 0.000 1.106 143 M CB 0.679 33.241 32.600 -0.063 0.000 1.612 143 M HN 0.538 nan 8.290 nan 0.000 0.470 144 I N 4.240 124.910 120.570 0.167 0.000 2.385 144 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 144 I C -0.170 176.045 176.117 0.164 0.000 0.988 144 I CA -0.137 61.281 61.300 0.197 0.000 1.265 144 I CB 1.334 39.468 38.000 0.224 0.000 1.388 144 I HN 0.754 nan 8.210 nan 0.000 0.480 145 E N 6.255 126.506 120.200 0.085 0.000 2.238 145 E HA 0.601 4.951 4.350 -0.001 0.000 0.267 145 E C -1.661 174.935 176.600 -0.007 0.000 0.887 145 E CA -0.672 55.655 56.400 -0.123 0.000 0.769 145 E CB 2.083 31.444 29.700 -0.565 0.000 1.187 145 E HN 0.465 nan 8.360 nan 0.000 0.416 146 L N 4.679 125.897 121.223 -0.009 0.000 2.317 146 L HA 0.517 4.857 4.340 -0.001 0.000 0.281 146 L C -0.561 176.350 176.870 0.068 0.000 1.024 146 L CA -0.848 54.032 54.840 0.066 0.000 0.810 146 L CB 1.137 43.225 42.059 0.049 0.000 1.240 146 L HN 0.456 nan 8.230 nan 0.000 0.427 147 L N 2.807 124.092 121.223 0.103 0.000 2.362 147 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 147 L C -0.542 176.401 176.870 0.122 0.000 1.002 147 L CA -0.474 54.456 54.840 0.150 0.000 0.818 147 L CB 2.436 44.574 42.059 0.133 0.000 1.298 147 L HN 0.603 nan 8.230 nan 0.000 0.420 148 E N 2.722 122.984 120.200 0.103 0.000 2.241 148 E HA 0.327 4.676 4.350 -0.001 0.000 0.263 148 E C -1.410 175.131 176.600 -0.098 0.000 0.882 148 E CA -0.715 55.703 56.400 0.030 0.000 0.769 148 E CB 1.428 31.153 29.700 0.042 0.000 1.185 148 E HN 0.513 nan 8.360 nan 0.000 0.415 149 N N 3.833 122.510 118.700 -0.038 0.000 2.424 149 N HA 0.219 4.959 4.740 -0.001 0.000 0.271 149 N C -0.710 174.790 175.510 -0.017 0.000 0.985 149 N CA -0.231 52.756 53.050 -0.105 0.000 0.921 149 N CB 0.851 39.348 38.487 0.018 0.000 1.149 149 N HN 0.420 nan 8.380 nan 0.000 0.492 150 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 150 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 150 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 150 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 150 Y HN 0.000 nan 8.280 nan 0.000 0.758