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 1out_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDAEKST ISAVWGKVNI DEIGPLALAR VLIVYPWTQR YFGSFGNVST DATA SEQUENCE PAAIMGNPKV AAHGKVVCGA LDKAVKNMGN ILATYKSLSE THANKLFVDP DATA SEQUENCE DNFRVLADVL TIVIAAKFGA SFTPEIQATW QKFMKVVVAA MGSRYF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.901 176.094 -0.322 0.000 1.182 1 V CA 0.000 62.171 62.300 -0.214 0.000 1.235 1 V CB 0.000 31.575 31.823 -0.413 0.000 1.184 2 E N 1.614 121.587 120.200 -0.380 0.000 2.152 2 E HA 0.298 4.648 4.350 0.000 0.000 0.285 2 E C -1.457 174.911 176.600 -0.387 0.000 1.043 2 E CA 0.146 56.398 56.400 -0.246 0.000 0.839 2 E CB 0.904 30.520 29.700 -0.141 0.000 1.069 2 E HN 0.460 nan 8.360 nan 0.000 0.399 3 W N 1.337 122.637 121.300 0.000 0.000 2.736 3 W HA 0.245 4.905 4.660 0.000 0.000 0.335 3 W C 0.669 177.187 176.519 -0.002 0.000 1.059 3 W CA -0.818 56.528 57.345 0.001 0.000 1.226 3 W CB 1.295 30.755 29.460 0.000 0.000 1.416 3 W HN 0.262 nan 8.180 nan 0.000 0.505 4 T N -2.173 112.542 114.554 0.268 0.000 2.902 4 T HA 0.210 4.560 4.350 0.000 0.000 0.280 4 T C 0.400 175.182 174.700 0.136 0.000 0.992 4 T CA -0.296 61.894 62.100 0.150 0.000 1.015 4 T CB 1.346 70.277 68.868 0.105 0.000 1.044 4 T HN 0.419 nan 8.240 nan 0.000 0.520 5 D N 0.707 121.156 120.400 0.081 0.000 2.178 5 D HA 0.035 4.676 4.640 0.000 0.000 0.201 5 D C 2.262 178.585 176.300 0.039 0.000 0.980 5 D CA 1.499 55.528 54.000 0.048 0.000 0.842 5 D CB -0.303 40.516 40.800 0.032 0.000 0.948 5 D HN 0.721 nan 8.370 nan 0.000 0.472 6 A N 0.559 123.410 122.820 0.051 0.000 1.930 6 A HA -0.202 4.118 4.320 0.000 0.000 0.217 6 A C 1.983 179.597 177.584 0.051 0.000 1.175 6 A CA 1.286 53.349 52.037 0.044 0.000 0.627 6 A CB -0.418 18.610 19.000 0.046 0.000 0.815 6 A HN 0.160 nan 8.150 nan 0.000 0.443 7 E N -0.078 120.177 120.200 0.092 0.000 2.077 7 E HA -0.174 4.176 4.350 0.000 0.000 0.193 7 E C 2.017 178.603 176.600 -0.025 0.000 0.989 7 E CA 1.228 57.697 56.400 0.116 0.000 0.800 7 E CB -0.112 29.783 29.700 0.325 0.000 0.746 7 E HN 0.535 nan 8.360 nan 0.000 0.452 8 K N 0.368 120.737 120.400 -0.052 0.000 2.057 8 K HA -0.089 4.231 4.320 0.000 0.000 0.207 8 K C 2.382 178.911 176.600 -0.118 0.000 1.049 8 K CA 1.084 57.272 56.287 -0.165 0.000 0.931 8 K CB -0.183 32.252 32.500 -0.109 0.000 0.714 8 K HN -0.046 nan 8.250 nan 0.000 0.440 9 S N 0.595 116.268 115.700 -0.046 0.000 2.382 9 S HA -0.108 4.362 4.470 0.000 0.000 0.228 9 S C 2.036 176.632 174.600 -0.007 0.000 1.027 9 S CA 1.560 59.747 58.200 -0.021 0.000 0.991 9 S CB -0.252 62.949 63.200 0.001 0.000 0.823 9 S HN 0.352 nan 8.310 nan 0.000 0.469 10 T N 2.624 117.178 114.554 0.001 0.000 2.708 10 T HA -0.021 4.329 4.350 0.000 0.000 0.266 10 T C 1.712 176.444 174.700 0.053 0.000 1.037 10 T CA 0.961 63.084 62.100 0.040 0.000 1.146 10 T CB -0.269 68.633 68.868 0.056 0.000 0.865 10 T HN 0.196 nan 8.240 nan 0.000 0.435 11 I N 2.174 122.713 120.570 -0.052 0.000 2.226 11 I HA -0.128 4.042 4.170 0.000 0.000 0.245 11 I C 2.815 178.913 176.117 -0.033 0.000 1.100 11 I CA 1.487 62.708 61.300 -0.132 0.000 1.374 11 I CB -1.561 36.074 38.000 -0.608 0.000 1.057 11 I HN 0.342 nan 8.210 nan 0.000 0.413 12 S N 1.264 116.932 115.700 -0.052 0.000 2.383 12 S HA -0.062 4.408 4.470 0.000 0.000 0.227 12 S C 2.279 176.950 174.600 0.118 0.000 1.026 12 S CA 0.915 59.139 58.200 0.041 0.000 0.981 12 S CB -0.595 62.599 63.200 -0.011 0.000 0.818 12 S HN 0.358 nan 8.310 nan 0.000 0.472 13 A N 1.516 124.387 122.820 0.086 0.000 1.908 13 A HA 0.034 4.354 4.320 0.000 0.000 0.218 13 A C 2.424 180.097 177.584 0.148 0.000 1.181 13 A CA 1.803 53.894 52.037 0.089 0.000 0.627 13 A CB -1.173 17.867 19.000 0.065 0.000 0.818 13 A HN 0.477 nan 8.150 nan 0.000 0.445 14 V N -1.637 118.421 119.914 0.241 0.000 2.307 14 V HA -0.244 3.876 4.120 0.000 0.000 0.245 14 V C 2.223 178.552 176.094 0.391 0.000 1.045 14 V CA 1.661 64.191 62.300 0.382 0.000 1.024 14 V CB -0.880 31.173 31.823 0.383 0.000 0.651 14 V HN 0.850 nan 8.190 nan 0.000 0.449 15 W N 1.066 122.458 121.300 0.152 0.000 2.392 15 W HA -0.110 4.550 4.660 0.000 0.000 0.279 15 W C 2.084 178.658 176.519 0.092 0.000 1.225 15 W CA 1.184 58.611 57.345 0.136 0.000 1.233 15 W CB -0.209 29.320 29.460 0.116 0.000 1.122 15 W HN 0.387 nan 8.180 nan 0.000 0.561 16 G N 0.857 109.746 108.800 0.149 0.000 2.422 16 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 16 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 16 G C 1.417 176.266 174.900 -0.085 0.000 1.146 16 G CA 0.762 45.867 45.100 0.008 0.000 0.769 16 G HN 0.247 nan 8.290 nan 0.000 0.547 17 K N -0.241 120.115 120.400 -0.073 0.000 2.444 17 K HA 0.241 4.561 4.320 0.000 0.000 0.193 17 K C 0.099 176.646 176.600 -0.088 0.000 1.024 17 K CA -0.326 55.854 56.287 -0.178 0.000 1.077 17 K CB 0.840 33.057 32.500 -0.471 0.000 0.833 17 K HN 0.120 nan 8.250 nan 0.000 0.517 18 V N 2.764 122.621 119.914 -0.095 0.000 2.488 18 V HA 0.024 4.144 4.120 0.000 0.000 0.277 18 V C -0.056 175.857 176.094 -0.301 0.000 1.046 18 V CA -0.731 61.458 62.300 -0.185 0.000 0.986 18 V CB 0.908 32.469 31.823 -0.437 0.000 0.989 18 V HN 0.226 nan 8.190 nan 0.000 0.475 19 N N 4.853 123.443 118.700 -0.185 0.000 2.500 19 N HA 0.201 4.941 4.740 0.000 0.000 0.236 19 N C 0.688 176.096 175.510 -0.170 0.000 1.022 19 N CA -0.418 52.531 53.050 -0.168 0.000 0.935 19 N CB 0.856 39.282 38.487 -0.102 0.000 1.147 19 N HN 0.448 nan 8.380 nan 0.000 0.512 20 I N 2.252 122.695 120.570 -0.211 0.000 2.185 20 I HA -0.273 3.897 4.170 0.000 0.000 0.246 20 I C 1.545 177.622 176.117 -0.067 0.000 1.088 20 I CA 1.298 62.514 61.300 -0.140 0.000 1.347 20 I CB -0.298 37.639 38.000 -0.105 0.000 1.041 20 I HN 0.548 nan 8.210 nan 0.000 0.415 21 D N -0.373 119.991 120.400 -0.061 0.000 2.218 21 D HA -0.197 4.443 4.640 0.000 0.000 0.204 21 D C 2.125 178.402 176.300 -0.038 0.000 0.976 21 D CA 1.041 55.018 54.000 -0.039 0.000 0.853 21 D CB 0.045 40.823 40.800 -0.038 0.000 0.939 21 D HN 0.551 nan 8.370 nan 0.000 0.481 22 E N 0.012 120.182 120.200 -0.050 0.000 2.132 22 E HA 0.024 4.374 4.350 0.000 0.000 0.193 22 E C 2.286 178.861 176.600 -0.043 0.000 0.951 22 E CA -0.067 56.307 56.400 -0.043 0.000 0.843 22 E CB 0.308 29.981 29.700 -0.045 0.000 0.807 22 E HN 0.123 nan 8.360 nan 0.000 0.467 23 I N 1.009 121.545 120.570 -0.056 0.000 2.439 23 I HA -0.098 4.072 4.170 0.000 0.000 0.251 23 I C 2.437 178.541 176.117 -0.022 0.000 1.139 23 I CA 0.960 62.228 61.300 -0.053 0.000 1.438 23 I CB -0.425 37.525 38.000 -0.084 0.000 1.085 23 I HN 0.193 nan 8.210 nan 0.000 0.427 24 G N 2.064 110.859 108.800 -0.009 0.000 2.484 24 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 24 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 24 G C -0.567 174.333 174.900 0.001 0.000 1.219 24 G CA 0.683 45.790 45.100 0.012 0.000 0.791 24 G HN 0.265 nan 8.290 nan 0.000 0.550 25 P HA -0.141 nan 4.420 nan 0.000 0.215 25 P C 2.135 179.428 177.300 -0.012 0.000 1.163 25 P CA 1.024 64.119 63.100 -0.007 0.000 0.894 25 P CB -0.218 31.476 31.700 -0.010 0.000 0.791 26 L N -1.354 119.859 121.223 -0.017 0.000 2.017 26 L HA -0.194 4.146 4.340 0.000 0.000 0.208 26 L C 2.566 179.427 176.870 -0.015 0.000 1.073 26 L CA 1.816 56.644 54.840 -0.020 0.000 0.745 26 L CB -1.245 40.796 42.059 -0.030 0.000 0.894 26 L HN -0.030 nan 8.230 nan 0.000 0.432 27 A N -0.125 122.690 122.820 -0.008 0.000 1.873 27 A HA -0.216 4.104 4.320 0.000 0.000 0.215 27 A C 2.188 179.781 177.584 0.015 0.000 1.186 27 A CA 1.579 53.622 52.037 0.009 0.000 0.616 27 A CB -0.708 18.308 19.000 0.027 0.000 0.823 27 A HN 0.304 nan 8.150 nan 0.000 0.442 28 L N -0.279 120.947 121.223 0.005 0.000 2.046 28 L HA -0.041 4.299 4.340 0.000 0.000 0.208 28 L C 2.667 179.518 176.870 -0.032 0.000 1.077 28 L CA 2.183 57.018 54.840 -0.008 0.000 0.747 28 L CB -0.708 41.339 42.059 -0.020 0.000 0.896 28 L HN 0.342 nan 8.230 nan 0.000 0.432 29 A N -0.836 121.966 122.820 -0.028 0.000 1.969 29 A HA -0.193 4.127 4.320 0.000 0.000 0.218 29 A C 2.516 180.082 177.584 -0.029 0.000 1.169 29 A CA 1.494 53.510 52.037 -0.034 0.000 0.635 29 A CB -0.570 18.416 19.000 -0.024 0.000 0.810 29 A HN 0.463 nan 8.150 nan 0.000 0.445 30 R N -0.543 119.946 120.500 -0.017 0.000 2.115 30 R HA -0.040 4.300 4.340 0.000 0.000 0.230 30 R C 1.851 178.151 176.300 -0.001 0.000 1.111 30 R CA 1.293 57.383 56.100 -0.016 0.000 0.976 30 R CB -0.264 30.032 30.300 -0.007 0.000 0.870 30 R HN 0.312 nan 8.270 nan 0.000 0.445 31 V N 1.196 121.131 119.914 0.035 0.000 2.295 31 V HA -0.245 3.875 4.120 0.000 0.000 0.246 31 V C 2.236 178.347 176.094 0.028 0.000 1.049 31 V CA 1.617 63.975 62.300 0.096 0.000 1.024 31 V CB -0.272 31.598 31.823 0.078 0.000 0.648 31 V HN 0.364 nan 8.190 nan 0.000 0.447 32 L N -0.967 120.244 121.223 -0.020 0.000 2.201 32 L HA -0.149 4.191 4.340 0.000 0.000 0.212 32 L C 2.191 179.014 176.870 -0.078 0.000 1.105 32 L CA 1.470 56.284 54.840 -0.043 0.000 0.775 32 L CB -0.353 41.676 42.059 -0.050 0.000 0.913 32 L HN 0.321 nan 8.230 nan 0.000 0.440 33 I N -1.455 119.063 120.570 -0.087 0.000 2.429 33 I HA -0.148 4.022 4.170 0.000 0.000 0.247 33 I C 2.240 178.240 176.117 -0.196 0.000 1.099 33 I CA 0.514 61.749 61.300 -0.107 0.000 1.422 33 I CB 0.038 37.991 38.000 -0.078 0.000 1.112 33 I HN -0.063 nan 8.210 nan 0.000 0.430 34 V N -0.305 119.439 119.914 -0.284 0.000 2.667 34 V HA -0.177 3.944 4.120 0.000 0.000 0.252 34 V C 0.179 175.654 176.094 -1.032 0.000 1.065 34 V CA 1.280 63.234 62.300 -0.577 0.000 1.083 34 V CB -0.644 30.828 31.823 -0.585 0.000 0.692 34 V HN 0.336 nan 8.190 nan 0.000 0.468 35 Y N 0.016 120.063 120.300 -0.421 0.000 2.658 35 Y HA 0.385 4.935 4.550 0.000 0.000 0.362 35 Y C -1.740 173.575 175.900 -0.975 0.000 1.017 35 Y CA -2.816 54.663 58.100 -1.036 0.000 1.134 35 Y CB 0.464 38.332 38.460 -0.986 0.000 1.144 35 Y HN 0.137 nan 8.280 nan 0.000 0.655 36 P HA -0.176 nan 4.420 nan 0.000 0.223 36 P C 1.070 178.366 177.300 -0.008 0.000 1.144 36 P CA 1.402 64.420 63.100 -0.137 0.000 0.783 36 P CB -0.087 31.609 31.700 -0.007 0.000 0.771 37 W N 0.791 122.132 121.300 0.067 0.000 2.465 37 W HA -0.042 4.618 4.660 0.000 0.000 0.268 37 W C 1.537 178.058 176.519 0.003 0.000 1.242 37 W CA 1.324 58.679 57.345 0.018 0.000 1.248 37 W CB -2.386 27.080 29.460 0.011 0.000 1.118 37 W HN -0.067 nan 8.180 nan 0.000 0.587 38 T N -1.534 112.930 114.554 -0.149 0.000 3.113 38 T HA -0.114 4.236 4.350 0.000 0.000 0.263 38 T C 1.436 176.262 174.700 0.210 0.000 1.143 38 T CA 1.239 63.394 62.100 0.092 0.000 1.090 38 T CB -0.446 68.494 68.868 0.121 0.000 0.922 38 T HN 0.457 nan 8.240 nan 0.000 0.521 39 Q N 1.003 120.875 119.800 0.120 0.000 2.364 39 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 39 Q C 2.424 178.447 176.000 0.039 0.000 0.970 39 Q CA 0.957 56.870 55.803 0.184 0.000 0.888 39 Q CB -0.272 28.522 28.738 0.093 0.000 0.951 39 Q HN 0.767 nan 8.270 nan 0.000 0.469 40 R N -0.287 120.108 120.500 -0.174 0.000 2.241 40 R HA -0.165 4.175 4.340 0.000 0.000 0.224 40 R C 0.659 176.689 176.300 -0.451 0.000 1.101 40 R CA 1.347 57.255 56.100 -0.321 0.000 0.995 40 R CB -0.177 29.898 30.300 -0.375 0.000 0.870 40 R HN 0.256 nan 8.270 nan 0.000 0.463 41 Y N -0.906 119.193 120.300 -0.334 0.000 2.500 41 Y HA 0.211 4.761 4.550 0.000 0.000 0.270 41 Y C 0.331 175.622 175.900 -1.014 0.000 1.134 41 Y CA -0.248 57.452 58.100 -0.667 0.000 1.293 41 Y CB 0.322 38.190 38.460 -0.987 0.000 1.063 41 Y HN -0.036 nan 8.280 nan 0.000 0.534 42 F N -0.637 119.200 119.950 -0.188 0.000 2.925 42 F HA 0.416 4.943 4.527 0.000 0.000 0.302 42 F C 1.710 177.368 175.800 -0.238 0.000 1.189 42 F CA -0.901 56.804 58.000 -0.493 0.000 1.346 42 F CB -0.186 38.519 39.000 -0.493 0.000 0.954 42 F HN -0.018 nan 8.300 nan 0.000 0.506 43 G N 0.318 109.088 108.800 -0.051 0.000 2.421 43 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 43 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 43 G C 1.748 176.714 174.900 0.110 0.000 1.171 43 G CA 1.124 46.242 45.100 0.030 0.000 0.775 43 G HN 0.428 nan 8.290 nan 0.000 0.543 44 S N 0.354 116.139 115.700 0.141 0.000 2.507 44 S HA 0.058 4.529 4.470 0.000 0.000 0.235 44 S C 1.693 176.537 174.600 0.408 0.000 0.988 44 S CA 0.355 58.696 58.200 0.234 0.000 0.944 44 S CB -0.326 63.006 63.200 0.220 0.000 0.762 44 S HN 0.142 nan 8.310 nan 0.000 0.526 45 F N 2.765 122.777 119.950 0.104 0.000 2.802 45 F HA 0.373 4.900 4.527 0.000 0.000 0.300 45 F C 1.943 177.783 175.800 0.067 0.000 1.168 45 F CA -0.444 57.614 58.000 0.096 0.000 1.433 45 F CB -0.994 38.089 39.000 0.138 0.000 1.115 45 F HN 0.467 nan 8.300 nan 0.000 0.582 46 G N 0.611 109.559 108.800 0.247 0.000 2.481 46 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 46 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 46 G C -0.254 174.727 174.900 0.135 0.000 1.210 46 G CA -0.295 44.892 45.100 0.145 0.000 0.936 46 G HN 0.341 nan 8.290 nan 0.000 0.583 47 N N 0.898 119.657 118.700 0.098 0.000 2.402 47 N HA 0.378 5.119 4.740 0.000 0.000 0.252 47 N C 0.781 176.341 175.510 0.084 0.000 1.118 47 N CA 0.554 53.651 53.050 0.078 0.000 0.945 47 N CB 0.854 39.373 38.487 0.052 0.000 1.147 47 N HN 1.508 nan 8.380 nan 0.000 0.495 48 V N 1.014 120.981 119.914 0.089 0.000 2.887 48 V HA 0.338 4.458 4.120 0.000 0.000 0.370 48 V C 0.961 177.086 176.094 0.052 0.000 1.322 48 V CA -0.372 61.975 62.300 0.078 0.000 1.267 48 V CB -0.274 31.613 31.823 0.105 0.000 1.344 48 V HN 0.398 nan 8.190 nan 0.000 0.573 49 S N 1.709 117.435 115.700 0.042 0.000 2.348 49 S HA 0.023 4.493 4.470 0.000 0.000 0.219 49 S C 1.226 175.838 174.600 0.020 0.000 1.033 49 S CA 1.476 59.694 58.200 0.031 0.000 0.974 49 S CB -0.021 63.196 63.200 0.028 0.000 0.868 49 S HN 0.943 nan 8.310 nan 0.000 0.459 50 T N -0.993 113.571 114.554 0.016 0.000 2.942 50 T HA 0.452 4.802 4.350 0.000 0.000 0.289 50 T C -2.557 172.143 174.700 0.001 0.000 1.044 50 T CA -2.065 60.038 62.100 0.006 0.000 1.023 50 T CB 1.469 70.341 68.868 0.007 0.000 1.123 50 T HN -0.197 nan 8.240 nan 0.000 0.512 51 P HA -0.091 nan 4.420 nan 0.000 0.214 51 P C 1.755 179.050 177.300 -0.007 0.000 1.163 51 P CA 1.914 65.006 63.100 -0.013 0.000 0.889 51 P CB -0.406 31.283 31.700 -0.019 0.000 0.790 52 A N -0.042 122.775 122.820 -0.004 0.000 1.892 52 A HA -0.210 4.110 4.320 0.000 0.000 0.218 52 A C 2.379 179.965 177.584 0.003 0.000 1.188 52 A CA 2.695 54.731 52.037 -0.001 0.000 0.631 52 A CB -1.699 17.300 19.000 -0.000 0.000 0.822 52 A HN 0.222 nan 8.150 nan 0.000 0.447 53 A N -0.432 122.393 122.820 0.008 0.000 1.873 53 A HA -0.041 4.279 4.320 0.000 0.000 0.215 53 A C 2.148 179.743 177.584 0.018 0.000 1.186 53 A CA 1.506 53.553 52.037 0.016 0.000 0.616 53 A CB -0.613 18.400 19.000 0.023 0.000 0.823 53 A HN 0.481 nan 8.150 nan 0.000 0.442 54 I N -0.753 119.826 120.570 0.014 0.000 2.163 54 I HA -0.277 3.894 4.170 0.000 0.000 0.243 54 I C 2.436 178.556 176.117 0.005 0.000 1.085 54 I CA 1.270 62.576 61.300 0.011 0.000 1.347 54 I CB -0.219 37.779 38.000 -0.003 0.000 1.044 54 I HN 0.226 nan 8.210 nan 0.000 0.408 55 M N -0.044 119.555 119.600 -0.002 0.000 2.460 55 M HA -0.036 4.444 4.480 0.000 0.000 0.263 55 M C 1.916 178.214 176.300 -0.004 0.000 1.071 55 M CA 1.128 56.424 55.300 -0.006 0.000 1.096 55 M CB -1.331 31.263 32.600 -0.010 0.000 1.408 55 M HN 0.311 nan 8.290 nan 0.000 0.463 56 G N -0.715 108.085 108.800 0.001 0.000 3.159 56 G HA2 -0.033 3.927 3.960 0.000 0.000 0.232 56 G HA3 -0.033 3.927 3.960 0.000 0.000 0.232 56 G C 0.457 175.357 174.900 0.001 0.000 1.116 56 G CA -0.274 44.826 45.100 -0.001 0.000 0.767 56 G HN 0.336 nan 8.290 nan 0.000 0.547 57 N N 1.643 120.349 118.700 0.009 0.000 2.420 57 N HA 0.142 4.882 4.740 0.000 0.000 0.262 57 N C -1.203 174.300 175.510 -0.012 0.000 1.144 57 N CA -1.723 51.333 53.050 0.011 0.000 0.952 57 N CB 2.250 40.765 38.487 0.047 0.000 1.081 57 N HN -0.070 nan 8.380 nan 0.000 0.480 58 P HA -0.113 nan 4.420 nan 0.000 0.217 58 P C 0.688 177.928 177.300 -0.100 0.000 1.150 58 P CA 1.423 64.491 63.100 -0.053 0.000 0.832 58 P CB 0.460 32.128 31.700 -0.053 0.000 0.787 59 K N -0.504 119.786 120.400 -0.184 0.000 2.148 59 K HA -0.028 4.292 4.320 0.000 0.000 0.204 59 K C 2.082 178.482 176.600 -0.333 0.000 1.050 59 K CA 0.789 56.811 56.287 -0.442 0.000 0.942 59 K CB -0.566 31.474 32.500 -0.766 0.000 0.724 59 K HN -0.028 nan 8.250 nan 0.000 0.446 60 V N 1.422 121.305 119.914 -0.052 0.000 2.261 60 V HA -0.274 3.846 4.120 0.000 0.000 0.246 60 V C 2.350 178.482 176.094 0.064 0.000 1.047 60 V CA 2.126 64.491 62.300 0.109 0.000 1.015 60 V CB -0.669 31.195 31.823 0.069 0.000 0.642 60 V HN 0.358 nan 8.190 nan 0.000 0.446 61 A N 0.034 122.861 122.820 0.012 0.000 1.865 61 A HA -0.194 4.126 4.320 0.000 0.000 0.217 61 A C 2.448 180.042 177.584 0.016 0.000 1.191 61 A CA 2.464 54.505 52.037 0.006 0.000 0.623 61 A CB -1.016 17.978 19.000 -0.010 0.000 0.826 61 A HN 0.600 nan 8.150 nan 0.000 0.444 62 A N -1.150 121.671 122.820 0.002 0.000 1.883 62 A HA -0.256 4.064 4.320 0.000 0.000 0.217 62 A C 2.096 179.732 177.584 0.088 0.000 1.186 62 A CA 2.354 54.403 52.037 0.019 0.000 0.624 62 A CB -0.983 18.004 19.000 -0.022 0.000 0.822 62 A HN 0.732 nan 8.150 nan 0.000 0.444 63 H N -0.351 118.738 119.070 0.031 0.000 2.387 63 H HA -0.012 4.544 4.556 0.000 0.000 0.299 63 H C 2.193 177.586 175.328 0.110 0.000 1.090 63 H CA 1.495 57.625 56.048 0.136 0.000 1.332 63 H CB -0.637 29.324 29.762 0.331 0.000 1.386 63 H HN 0.363 nan 8.280 nan 0.000 0.516 64 G N 0.284 109.100 108.800 0.026 0.000 2.440 64 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 64 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 64 G C 1.698 176.580 174.900 -0.030 0.000 1.154 64 G CA 0.880 45.963 45.100 -0.029 0.000 0.767 64 G HN 0.383 nan 8.290 nan 0.000 0.552 65 K N -0.208 120.190 120.400 -0.004 0.000 2.057 65 K HA 0.002 4.322 4.320 0.000 0.000 0.207 65 K C 2.600 179.213 176.600 0.021 0.000 1.049 65 K CA 0.950 57.245 56.287 0.015 0.000 0.931 65 K CB -0.249 32.262 32.500 0.019 0.000 0.714 65 K HN 0.210 nan 8.250 nan 0.000 0.440 66 V N 0.757 120.665 119.914 -0.010 0.000 2.261 66 V HA -0.244 3.876 4.120 0.000 0.000 0.246 66 V C 2.219 178.288 176.094 -0.041 0.000 1.047 66 V CA 1.606 63.904 62.300 -0.004 0.000 1.015 66 V CB -0.323 31.511 31.823 0.018 0.000 0.642 66 V HN 0.092 nan 8.190 nan 0.000 0.446 67 V N -1.074 118.732 119.914 -0.180 0.000 2.287 67 V HA -0.328 3.793 4.120 0.000 0.000 0.248 67 V C 2.530 178.631 176.094 0.013 0.000 1.053 67 V CA 2.368 64.599 62.300 -0.114 0.000 1.027 67 V CB -0.695 31.030 31.823 -0.164 0.000 0.646 67 V HN 0.765 nan 8.190 nan 0.000 0.447 68 C N 0.760 120.104 119.300 0.074 0.000 2.450 68 C HA 0.022 4.482 4.460 0.000 0.000 0.279 68 C C 2.920 178.129 174.990 0.365 0.000 1.335 68 C CA 0.645 59.804 59.018 0.235 0.000 1.749 68 C CB -1.556 26.296 27.740 0.186 0.000 1.963 68 C HN 0.647 nan 8.230 nan 0.000 0.501 69 G N 0.083 109.022 108.800 0.232 0.000 2.422 69 G HA2 -0.049 3.912 3.960 0.000 0.000 0.218 69 G HA3 -0.049 3.912 3.960 0.000 0.000 0.218 69 G C 1.934 176.980 174.900 0.243 0.000 1.146 69 G CA 0.912 46.173 45.100 0.268 0.000 0.769 69 G HN 0.696 nan 8.290 nan 0.000 0.547 70 A N 0.190 123.103 122.820 0.154 0.000 2.076 70 A HA 0.069 4.389 4.320 0.000 0.000 0.220 70 A C 2.219 179.897 177.584 0.155 0.000 1.160 70 A CA 1.099 53.216 52.037 0.135 0.000 0.653 70 A CB -0.251 18.781 19.000 0.053 0.000 0.801 70 A HN 0.304 nan 8.150 nan 0.000 0.455 71 L N -0.187 121.077 121.223 0.069 0.000 2.217 71 L HA -0.103 4.237 4.340 0.000 0.000 0.211 71 L C 1.900 178.580 176.870 -0.316 0.000 1.107 71 L CA 1.970 56.741 54.840 -0.115 0.000 0.783 71 L CB -1.104 40.780 42.059 -0.292 0.000 0.919 71 L HN 0.521 nan 8.230 nan 0.000 0.442 72 D N -0.037 120.263 120.400 -0.166 0.000 2.149 72 D HA -0.251 4.389 4.640 0.000 0.000 0.194 72 D C 2.040 178.261 176.300 -0.132 0.000 1.001 72 D CA 1.562 55.483 54.000 -0.131 0.000 0.849 72 D CB 0.212 41.151 40.800 0.230 0.000 0.939 72 D HN 0.351 nan 8.370 nan 0.000 0.449 73 K N 0.109 120.471 120.400 -0.064 0.000 2.097 73 K HA 0.015 4.335 4.320 0.000 0.000 0.205 73 K C 2.287 178.737 176.600 -0.249 0.000 1.050 73 K CA 1.082 57.284 56.287 -0.142 0.000 0.938 73 K CB -0.188 32.210 32.500 -0.170 0.000 0.718 73 K HN 0.118 nan 8.250 nan 0.000 0.442 74 A N 1.681 124.371 122.820 -0.215 0.000 1.858 74 A HA -0.127 4.193 4.320 0.000 0.000 0.216 74 A C 2.501 180.053 177.584 -0.053 0.000 1.190 74 A CA 1.544 53.487 52.037 -0.157 0.000 0.617 74 A CB -0.917 18.101 19.000 0.031 0.000 0.827 74 A HN 0.078 nan 8.150 nan 0.000 0.443 75 V N 0.010 119.841 119.914 -0.138 0.000 2.324 75 V HA -0.287 3.833 4.120 0.000 0.000 0.250 75 V C 2.299 178.241 176.094 -0.254 0.000 1.060 75 V CA 2.504 64.601 62.300 -0.338 0.000 1.042 75 V CB -0.626 30.834 31.823 -0.604 0.000 0.650 75 V HN 0.567 nan 8.190 nan 0.000 0.450 76 K N -0.183 120.107 120.400 -0.183 0.000 2.426 76 K HA 0.093 4.413 4.320 0.000 0.000 0.193 76 K C 0.703 177.225 176.600 -0.129 0.000 1.028 76 K CA 0.222 56.432 56.287 -0.128 0.000 1.047 76 K CB 0.090 32.545 32.500 -0.075 0.000 0.821 76 K HN 0.386 nan 8.250 nan 0.000 0.513 77 N N 0.633 119.242 118.700 -0.151 0.000 2.541 77 N HA 0.154 4.894 4.740 0.000 0.000 0.297 77 N C 0.327 175.768 175.510 -0.115 0.000 1.503 77 N CA 0.000 52.973 53.050 -0.128 0.000 0.919 77 N CB 0.633 39.028 38.487 -0.154 0.000 1.305 77 N HN 0.114 nan 8.380 nan 0.000 0.501 78 M N -0.451 119.050 119.600 -0.164 0.000 2.426 78 M HA -0.104 4.376 4.480 0.000 0.000 0.261 78 M C 1.931 178.247 176.300 0.026 0.000 1.068 78 M CA 1.331 56.495 55.300 -0.228 0.000 1.066 78 M CB -0.085 32.161 32.600 -0.591 0.000 1.399 78 M HN 0.249 nan 8.290 nan 0.000 0.449 79 G N 1.072 109.906 108.800 0.056 0.000 2.396 79 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 79 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 79 G C 0.548 175.510 174.900 0.104 0.000 1.166 79 G CA 0.366 45.547 45.100 0.135 0.000 0.793 79 G HN 0.570 nan 8.290 nan 0.000 0.533 80 N N 0.330 119.050 118.700 0.033 0.000 2.844 80 N HA 0.276 5.016 4.740 0.000 0.000 0.268 80 N C 0.611 176.093 175.510 -0.046 0.000 1.574 80 N CA -0.468 52.586 53.050 0.007 0.000 0.838 80 N CB 0.809 39.289 38.487 -0.012 0.000 1.177 80 N HN 0.194 nan 8.380 nan 0.000 0.495 81 I N 0.133 120.693 120.570 -0.017 0.000 2.286 81 I HA -0.175 3.995 4.170 0.000 0.000 0.245 81 I C 2.060 178.137 176.117 -0.066 0.000 1.104 81 I CA 0.429 61.672 61.300 -0.095 0.000 1.397 81 I CB 0.048 38.038 38.000 -0.017 0.000 1.072 81 I HN 0.276 nan 8.210 nan 0.000 0.417 82 L N 0.965 122.185 121.223 -0.004 0.000 1.978 82 L HA -0.288 4.052 4.340 0.000 0.000 0.218 82 L C 2.778 179.649 176.870 0.003 0.000 1.075 82 L CA 2.660 57.507 54.840 0.011 0.000 0.767 82 L CB -1.390 40.678 42.059 0.015 0.000 0.890 82 L HN 0.278 nan 8.230 nan 0.000 0.434 83 A N -1.703 121.108 122.820 -0.016 0.000 1.969 83 A HA -0.160 4.160 4.320 0.000 0.000 0.218 83 A C 2.193 179.747 177.584 -0.051 0.000 1.169 83 A CA 1.918 53.944 52.037 -0.019 0.000 0.635 83 A CB -0.727 18.263 19.000 -0.017 0.000 0.810 83 A HN 0.483 nan 8.150 nan 0.000 0.445 84 T N -1.518 112.956 114.554 -0.133 0.000 2.915 84 T HA -0.083 4.267 4.350 0.000 0.000 0.269 84 T C 0.887 175.470 174.700 -0.195 0.000 1.071 84 T CA 1.272 63.230 62.100 -0.237 0.000 1.132 84 T CB -0.303 68.293 68.868 -0.453 0.000 0.878 84 T HN 0.542 nan 8.240 nan 0.000 0.479 85 Y N 0.498 120.758 120.300 -0.066 0.000 2.584 85 Y HA 0.414 4.964 4.550 0.000 0.000 0.254 85 Y C 1.770 177.628 175.900 -0.071 0.000 1.177 85 Y CA -1.322 56.725 58.100 -0.089 0.000 1.216 85 Y CB -0.045 38.325 38.460 -0.150 0.000 1.172 85 Y HN 0.015 nan 8.280 nan 0.000 0.529 86 K N 0.060 120.514 120.400 0.091 0.000 2.015 86 K HA -0.240 4.080 4.320 0.000 0.000 0.216 86 K C 2.339 178.971 176.600 0.053 0.000 1.052 86 K CA 1.874 58.196 56.287 0.059 0.000 0.937 86 K CB -0.272 32.257 32.500 0.049 0.000 0.719 86 K HN 0.249 nan 8.250 nan 0.000 0.446 87 S N 0.849 116.583 115.700 0.057 0.000 2.359 87 S HA -0.128 4.342 4.470 0.000 0.000 0.224 87 S C 2.067 176.699 174.600 0.053 0.000 1.035 87 S CA 1.206 59.435 58.200 0.049 0.000 1.018 87 S CB -0.233 62.996 63.200 0.048 0.000 0.876 87 S HN 0.375 nan 8.310 nan 0.000 0.448 88 L N 0.747 122.019 121.223 0.082 0.000 2.083 88 L HA -0.089 4.251 4.340 0.000 0.000 0.209 88 L C 2.749 179.679 176.870 0.100 0.000 1.083 88 L CA 1.601 56.498 54.840 0.096 0.000 0.752 88 L CB -0.538 41.545 42.059 0.041 0.000 0.899 88 L HN 0.421 nan 8.230 nan 0.000 0.433 89 S N -0.307 115.391 115.700 -0.002 0.000 2.382 89 S HA -0.219 4.251 4.470 0.000 0.000 0.228 89 S C 1.702 176.264 174.600 -0.062 0.000 1.027 89 S CA 1.535 59.718 58.200 -0.028 0.000 0.991 89 S CB -0.090 63.090 63.200 -0.033 0.000 0.823 89 S HN 0.487 nan 8.310 nan 0.000 0.469 90 E N 0.158 120.326 120.200 -0.053 0.000 2.150 90 E HA -0.091 4.259 4.350 0.000 0.000 0.193 90 E C 2.313 178.832 176.600 -0.134 0.000 0.985 90 E CA 1.506 57.849 56.400 -0.095 0.000 0.814 90 E CB -0.312 29.381 29.700 -0.012 0.000 0.752 90 E HN 0.776 nan 8.360 nan 0.000 0.466 91 T N -1.158 113.349 114.554 -0.077 0.000 2.904 91 T HA -0.153 4.197 4.350 0.000 0.000 0.267 91 T C 1.579 176.127 174.700 -0.254 0.000 1.059 91 T CA 1.225 63.230 62.100 -0.157 0.000 1.137 91 T CB -0.256 68.536 68.868 -0.127 0.000 0.879 91 T HN 0.175 nan 8.240 nan 0.000 0.467 92 H N 0.969 119.939 119.070 -0.167 0.000 2.389 92 H HA 0.375 4.931 4.556 0.000 0.000 0.299 92 H C 2.599 177.754 175.328 -0.288 0.000 1.081 92 H CA 1.610 57.597 56.048 -0.102 0.000 1.345 92 H CB -0.333 29.532 29.762 0.172 0.000 1.393 92 H HN 0.564 nan 8.280 nan 0.000 0.520 93 A N 0.370 122.890 122.820 -0.501 0.000 1.898 93 A HA -0.083 4.238 4.320 0.000 0.000 0.214 93 A C 1.817 179.015 177.584 -0.643 0.000 1.183 93 A CA 1.415 52.886 52.037 -0.943 0.000 0.622 93 A CB 0.097 18.320 19.000 -1.294 0.000 0.824 93 A HN 0.355 nan 8.150 nan 0.000 0.444 94 N N -0.988 117.366 118.700 -0.578 0.000 2.322 94 N HA 0.079 4.819 4.740 0.000 0.000 0.181 94 N C 1.163 176.160 175.510 -0.855 0.000 1.088 94 N CA 0.596 53.301 53.050 -0.573 0.000 0.885 94 N CB 0.296 38.658 38.487 -0.208 0.000 1.013 94 N HN 0.498 nan 8.380 nan 0.000 0.472 95 K N 0.072 120.025 120.400 -0.745 0.000 2.367 95 K HA 0.315 4.635 4.320 0.000 0.000 0.198 95 K C 1.441 177.716 176.600 -0.543 0.000 1.132 95 K CA 0.182 56.162 56.287 -0.512 0.000 0.941 95 K CB 0.698 33.047 32.500 -0.251 0.000 1.052 95 K HN -0.016 nan 8.250 nan 0.000 0.507 96 L N -0.227 120.658 121.223 -0.564 0.000 2.513 96 L HA 0.224 4.564 4.340 0.000 0.000 0.222 96 L C -0.215 176.577 176.870 -0.130 0.000 1.096 96 L CA -0.053 54.600 54.840 -0.311 0.000 0.857 96 L CB -0.083 41.767 42.059 -0.349 0.000 1.026 96 L HN -0.002 nan 8.230 nan 0.000 0.469 97 F N -0.482 119.464 119.950 -0.006 0.000 3.067 97 F HA -0.199 4.328 4.527 0.000 0.000 0.279 97 F C 0.211 176.092 175.800 0.135 0.000 0.945 97 F CA -0.115 57.934 58.000 0.081 0.000 0.948 97 F CB -2.277 36.777 39.000 0.091 0.000 0.898 97 F HN -0.210 nan 8.300 nan 0.000 0.746 98 V N 0.660 120.627 119.914 0.089 0.000 2.508 98 V HA 0.091 4.211 4.120 0.000 0.000 0.281 98 V C 0.762 176.863 176.094 0.012 0.000 1.041 98 V CA -0.580 61.618 62.300 -0.169 0.000 1.016 98 V CB 1.218 32.820 31.823 -0.368 0.000 0.984 98 V HN 0.232 nan 8.190 nan 0.000 0.478 99 D N 8.291 128.707 120.400 0.028 0.000 2.450 99 D HA 0.057 4.697 4.640 0.000 0.000 0.247 99 D C -1.214 174.797 176.300 -0.481 0.000 1.162 99 D CA -1.688 52.254 54.000 -0.097 0.000 0.879 99 D CB 1.713 42.534 40.800 0.034 0.000 1.163 99 D HN 0.269 nan 8.370 nan 0.000 0.472 100 P HA -0.108 nan 4.420 nan 0.000 0.226 100 P C 0.766 177.755 177.300 -0.519 0.000 1.153 100 P CA 0.669 63.269 63.100 -0.833 0.000 0.777 100 P CB 0.340 31.582 31.700 -0.764 0.000 0.794 101 D N -0.344 119.854 120.400 -0.336 0.000 2.264 101 D HA -0.125 4.516 4.640 0.000 0.000 0.208 101 D C 1.634 177.815 176.300 -0.199 0.000 0.966 101 D CA 0.704 54.591 54.000 -0.188 0.000 0.864 101 D CB -0.401 40.338 40.800 -0.101 0.000 0.933 101 D HN -0.121 nan 8.370 nan 0.000 0.499 102 N N -0.328 118.189 118.700 -0.304 0.000 2.223 102 N HA -0.143 4.597 4.740 0.000 0.000 0.185 102 N C 1.182 176.552 175.510 -0.233 0.000 1.016 102 N CA 0.673 53.566 53.050 -0.262 0.000 0.863 102 N CB -0.342 37.984 38.487 -0.267 0.000 0.983 102 N HN 0.289 nan 8.380 nan 0.000 0.429 103 F N 1.023 120.906 119.950 -0.113 0.000 2.234 103 F HA 0.047 4.575 4.527 0.000 0.000 0.299 103 F C 2.387 178.109 175.800 -0.130 0.000 1.087 103 F CA 0.429 58.344 58.000 -0.141 0.000 1.340 103 F CB -0.601 38.285 39.000 -0.190 0.000 1.031 103 F HN 0.050 nan 8.300 nan 0.000 0.500 104 R N 1.119 121.628 120.500 0.016 0.000 2.066 104 R HA -0.108 4.232 4.340 0.000 0.000 0.232 104 R C 2.256 178.515 176.300 -0.068 0.000 1.131 104 R CA 1.859 57.942 56.100 -0.028 0.000 0.955 104 R CB -0.451 29.820 30.300 -0.048 0.000 0.851 104 R HN 0.276 nan 8.270 nan 0.000 0.432 105 V N -0.482 119.340 119.914 -0.155 0.000 2.667 105 V HA -0.113 4.008 4.120 0.000 0.000 0.252 105 V C 2.149 178.166 176.094 -0.128 0.000 1.065 105 V CA 1.506 63.641 62.300 -0.275 0.000 1.083 105 V CB -0.624 30.755 31.823 -0.740 0.000 0.692 105 V HN 0.338 nan 8.190 nan 0.000 0.468 106 L N 0.967 122.160 121.223 -0.049 0.000 2.056 106 L HA 0.043 4.383 4.340 0.000 0.000 0.207 106 L C 2.747 179.650 176.870 0.055 0.000 1.078 106 L CA 1.976 56.832 54.840 0.027 0.000 0.749 106 L CB -0.677 41.425 42.059 0.071 0.000 0.901 106 L HN 0.337 nan 8.230 nan 0.000 0.433 107 A N -0.454 122.392 122.820 0.042 0.000 1.908 107 A HA -0.256 4.064 4.320 0.000 0.000 0.218 107 A C 1.930 179.588 177.584 0.123 0.000 1.181 107 A CA 2.069 54.145 52.037 0.064 0.000 0.627 107 A CB -0.775 18.225 19.000 -0.001 0.000 0.818 107 A HN 0.527 nan 8.150 nan 0.000 0.445 108 D N -0.362 120.086 120.400 0.080 0.000 2.097 108 D HA -0.093 4.547 4.640 0.000 0.000 0.195 108 D C 2.106 178.474 176.300 0.114 0.000 0.989 108 D CA 1.506 55.569 54.000 0.105 0.000 0.827 108 D CB -0.418 40.424 40.800 0.070 0.000 0.966 108 D HN 0.224 nan 8.370 nan 0.000 0.456 109 V N 1.308 121.282 119.914 0.099 0.000 2.358 109 V HA -0.169 3.951 4.120 0.000 0.000 0.246 109 V C 2.613 178.744 176.094 0.061 0.000 1.047 109 V CA 0.899 63.255 62.300 0.093 0.000 1.035 109 V CB -0.387 31.503 31.823 0.112 0.000 0.658 109 V HN 0.232 nan 8.190 nan 0.000 0.452 110 L N -0.067 121.210 121.223 0.089 0.000 2.012 110 L HA -0.233 4.107 4.340 0.000 0.000 0.210 110 L C 2.626 179.505 176.870 0.015 0.000 1.073 110 L CA 2.367 57.259 54.840 0.087 0.000 0.748 110 L CB -0.602 41.580 42.059 0.205 0.000 0.891 110 L HN 0.398 nan 8.230 nan 0.000 0.431 111 T N 0.261 114.894 114.554 0.131 0.000 2.720 111 T HA -0.227 4.123 4.350 0.000 0.000 0.268 111 T C 1.832 176.432 174.700 -0.166 0.000 1.037 111 T CA 1.722 63.842 62.100 0.033 0.000 1.144 111 T CB -0.256 68.803 68.868 0.318 0.000 0.864 111 T HN 0.279 nan 8.240 nan 0.000 0.444 112 I N 0.584 121.125 120.570 -0.048 0.000 2.286 112 I HA -0.138 4.032 4.170 0.000 0.000 0.248 112 I C 2.396 178.427 176.117 -0.142 0.000 1.115 112 I CA 0.838 62.099 61.300 -0.066 0.000 1.392 112 I CB -0.300 37.703 38.000 0.005 0.000 1.065 112 I HN 0.104 nan 8.210 nan 0.000 0.418 113 V N 0.948 120.773 119.914 -0.149 0.000 2.358 113 V HA -0.248 3.872 4.120 0.000 0.000 0.246 113 V C 2.291 178.207 176.094 -0.297 0.000 1.047 113 V CA 1.647 63.849 62.300 -0.164 0.000 1.035 113 V CB -0.334 31.423 31.823 -0.109 0.000 0.658 113 V HN 0.315 nan 8.190 nan 0.000 0.452 114 I N 0.568 120.842 120.570 -0.493 0.000 2.163 114 I HA -0.283 3.887 4.170 0.000 0.000 0.243 114 I C 2.732 178.267 176.117 -0.971 0.000 1.085 114 I CA 1.642 62.391 61.300 -0.919 0.000 1.347 114 I CB -0.660 36.541 38.000 -1.332 0.000 1.044 114 I HN 0.312 nan 8.210 nan 0.000 0.408 115 A N 0.840 123.146 122.820 -0.856 0.000 1.917 115 A HA -0.243 4.077 4.320 0.000 0.000 0.219 115 A C 2.546 180.017 177.584 -0.189 0.000 1.182 115 A CA 2.150 53.895 52.037 -0.488 0.000 0.633 115 A CB -0.906 17.981 19.000 -0.189 0.000 0.819 115 A HN 0.472 nan 8.150 nan 0.000 0.448 116 A N -0.354 122.369 122.820 -0.161 0.000 1.902 116 A HA -0.159 4.161 4.320 0.000 0.000 0.217 116 A C 2.092 179.655 177.584 -0.036 0.000 1.181 116 A CA 1.789 53.783 52.037 -0.071 0.000 0.623 116 A CB -0.313 18.648 19.000 -0.066 0.000 0.818 116 A HN 0.468 nan 8.150 nan 0.000 0.443 117 K N -1.352 119.014 120.400 -0.057 0.000 2.186 117 K HA 0.055 4.375 4.320 0.000 0.000 0.202 117 K C 1.366 178.116 176.600 0.250 0.000 1.052 117 K CA 0.739 57.067 56.287 0.068 0.000 0.965 117 K CB -0.298 32.252 32.500 0.083 0.000 0.746 117 K HN 0.496 nan 8.250 nan 0.000 0.457 118 F N 0.965 120.828 119.950 -0.144 0.000 2.569 118 F HA 0.166 4.693 4.527 0.000 0.000 0.295 118 F C 1.759 177.551 175.800 -0.014 0.000 1.115 118 F CA 0.113 58.068 58.000 -0.075 0.000 1.450 118 F CB -0.885 38.076 39.000 -0.064 0.000 1.107 118 F HN 0.209 nan 8.300 nan 0.000 0.563 119 G N 0.928 109.836 108.800 0.179 0.000 2.564 119 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 119 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 119 G C 1.378 176.377 174.900 0.165 0.000 1.242 119 G CA 0.713 45.887 45.100 0.124 0.000 0.951 119 G HN 0.586 nan 8.290 nan 0.000 0.564 120 A N -0.516 122.371 122.820 0.112 0.000 2.084 120 A HA 0.056 4.377 4.320 0.000 0.000 0.221 120 A C 2.699 180.354 177.584 0.117 0.000 1.161 120 A CA 3.419 55.517 52.037 0.102 0.000 0.653 120 A CB -0.871 18.165 19.000 0.060 0.000 0.802 120 A HN 2.190 nan 8.150 nan 0.000 0.457 121 S N -1.796 113.985 115.700 0.136 0.000 2.515 121 S HA 0.016 4.486 4.470 0.000 0.000 0.231 121 S C 0.576 175.328 174.600 0.253 0.000 0.987 121 S CA 0.162 58.443 58.200 0.135 0.000 0.936 121 S CB -0.463 62.778 63.200 0.069 0.000 0.766 121 S HN 0.390 nan 8.310 nan 0.000 0.528 122 F N 5.042 125.076 119.950 0.140 0.000 2.605 122 F HA 0.312 4.839 4.527 0.000 0.000 0.352 122 F C 0.926 176.768 175.800 0.069 0.000 1.236 122 F CA -1.031 57.037 58.000 0.114 0.000 1.267 122 F CB -0.724 38.297 39.000 0.035 0.000 1.632 122 F HN 0.170 nan 8.300 nan 0.000 0.639 123 T N 2.465 116.971 114.554 -0.080 0.000 2.813 123 T HA 0.194 4.544 4.350 0.000 0.000 0.297 123 T C -1.640 172.944 174.700 -0.192 0.000 1.036 123 T CA -1.431 60.616 62.100 -0.087 0.000 1.044 123 T CB 1.118 69.958 68.868 -0.048 0.000 0.993 123 T HN 0.208 nan 8.240 nan 0.000 0.535 124 P HA -0.075 nan 4.420 nan 0.000 0.216 124 P C 1.251 178.498 177.300 -0.088 0.000 1.150 124 P CA 1.047 64.099 63.100 -0.081 0.000 0.843 124 P CB 0.048 31.734 31.700 -0.024 0.000 0.787 125 E N -0.973 119.185 120.200 -0.071 0.000 2.106 125 E HA -0.082 4.268 4.350 0.000 0.000 0.192 125 E C 2.007 178.569 176.600 -0.062 0.000 0.984 125 E CA 0.822 57.197 56.400 -0.042 0.000 0.806 125 E CB -0.844 28.846 29.700 -0.018 0.000 0.750 125 E HN 0.258 nan 8.360 nan 0.000 0.458 126 I N 0.652 121.134 120.570 -0.147 0.000 2.286 126 I HA -0.253 3.917 4.170 0.000 0.000 0.245 126 I C 2.598 178.554 176.117 -0.269 0.000 1.104 126 I CA 1.033 62.229 61.300 -0.174 0.000 1.397 126 I CB -0.223 37.651 38.000 -0.210 0.000 1.072 126 I HN 0.181 nan 8.210 nan 0.000 0.417 127 Q N 1.448 120.904 119.800 -0.574 0.000 2.124 127 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 127 Q C 2.260 178.281 176.000 0.036 0.000 0.977 127 Q CA 1.908 57.460 55.803 -0.418 0.000 0.850 127 Q CB -0.057 28.454 28.738 -0.377 0.000 0.901 127 Q HN 0.525 nan 8.270 nan 0.000 0.429 128 A N 0.143 122.971 122.820 0.013 0.000 1.902 128 A HA -0.154 4.167 4.320 0.000 0.000 0.217 128 A C 2.183 179.850 177.584 0.138 0.000 1.181 128 A CA 1.895 53.978 52.037 0.077 0.000 0.623 128 A CB -0.829 18.197 19.000 0.043 0.000 0.818 128 A HN 0.505 nan 8.150 nan 0.000 0.443 129 T N -1.479 113.164 114.554 0.149 0.000 2.857 129 T HA -0.138 4.212 4.350 0.000 0.000 0.266 129 T C 1.619 176.502 174.700 0.305 0.000 1.048 129 T CA 0.889 63.124 62.100 0.224 0.000 1.139 129 T CB -0.320 68.661 68.868 0.188 0.000 0.874 129 T HN 0.708 nan 8.240 nan 0.000 0.455 130 W N 2.248 123.641 121.300 0.156 0.000 2.363 130 W HA -0.193 4.467 4.660 0.000 0.000 0.296 130 W C 2.080 178.784 176.519 0.309 0.000 1.212 130 W CA 1.617 59.128 57.345 0.276 0.000 1.260 130 W CB -0.192 29.476 29.460 0.347 0.000 1.131 130 W HN 0.276 nan 8.180 nan 0.000 0.530 131 Q N 1.313 121.260 119.800 0.246 0.000 2.230 131 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 131 Q C 2.242 178.288 176.000 0.076 0.000 0.963 131 Q CA 1.983 57.863 55.803 0.128 0.000 0.866 131 Q CB -0.580 28.261 28.738 0.171 0.000 0.931 131 Q HN 0.226 nan 8.270 nan 0.000 0.452 132 K N -0.878 119.616 120.400 0.158 0.000 2.057 132 K HA -0.138 4.182 4.320 0.000 0.000 0.206 132 K C 1.840 178.628 176.600 0.314 0.000 1.050 132 K CA 1.213 57.610 56.287 0.182 0.000 0.935 132 K CB -0.317 32.307 32.500 0.207 0.000 0.715 132 K HN 0.311 nan 8.250 nan 0.000 0.439 133 F N 1.498 121.565 119.950 0.195 0.000 2.102 133 F HA -0.216 4.311 4.527 0.000 0.000 0.298 133 F C 2.049 177.730 175.800 -0.199 0.000 1.105 133 F CA 1.313 59.323 58.000 0.017 0.000 1.239 133 F CB -0.228 38.570 39.000 -0.336 0.000 0.991 133 F HN 0.000 nan 8.300 nan 0.000 0.474 134 M N 0.745 120.048 119.600 -0.494 0.000 2.082 134 M HA -0.239 4.241 4.480 0.000 0.000 0.258 134 M C 2.139 178.249 176.300 -0.317 0.000 1.069 134 M CA 1.718 56.689 55.300 -0.548 0.000 1.102 134 M CB -1.303 31.072 32.600 -0.375 0.000 1.336 134 M HN 0.140 nan 8.290 nan 0.000 0.404 135 K N -0.712 119.591 120.400 -0.160 0.000 2.103 135 K HA -0.119 4.202 4.320 0.000 0.000 0.207 135 K C 1.962 178.501 176.600 -0.101 0.000 1.048 135 K CA 1.230 57.459 56.287 -0.098 0.000 0.930 135 K CB -0.220 32.253 32.500 -0.045 0.000 0.716 135 K HN 0.159 nan 8.250 nan 0.000 0.444 136 V N 0.488 120.355 119.914 -0.078 0.000 2.358 136 V HA -0.203 3.917 4.120 0.000 0.000 0.246 136 V C 2.172 178.189 176.094 -0.129 0.000 1.047 136 V CA 1.358 63.635 62.300 -0.039 0.000 1.035 136 V CB -0.226 31.680 31.823 0.139 0.000 0.658 136 V HN 0.084 nan 8.190 nan 0.000 0.452 137 V N -0.265 119.469 119.914 -0.299 0.000 2.287 137 V HA -0.240 3.880 4.120 0.000 0.000 0.248 137 V C 2.456 178.371 176.094 -0.299 0.000 1.053 137 V CA 2.013 64.112 62.300 -0.336 0.000 1.027 137 V CB -0.433 31.038 31.823 -0.586 0.000 0.646 137 V HN 0.394 nan 8.190 nan 0.000 0.447 138 V N 0.187 119.947 119.914 -0.258 0.000 2.287 138 V HA -0.296 3.824 4.120 0.000 0.000 0.248 138 V C 2.696 178.709 176.094 -0.134 0.000 1.053 138 V CA 2.181 64.374 62.300 -0.180 0.000 1.027 138 V CB -1.088 30.678 31.823 -0.095 0.000 0.646 138 V HN 0.580 nan 8.190 nan 0.000 0.447 139 A N -0.270 122.487 122.820 -0.105 0.000 1.933 139 A HA -0.122 4.198 4.320 0.000 0.000 0.218 139 A C 2.406 179.948 177.584 -0.071 0.000 1.175 139 A CA 2.117 54.112 52.037 -0.070 0.000 0.628 139 A CB -0.741 18.226 19.000 -0.055 0.000 0.814 139 A HN 0.587 nan 8.150 nan 0.000 0.444 140 A N -1.048 121.721 122.820 -0.084 0.000 1.898 140 A HA -0.089 4.231 4.320 0.000 0.000 0.216 140 A C 2.135 179.647 177.584 -0.119 0.000 1.181 140 A CA 1.876 53.883 52.037 -0.049 0.000 0.620 140 A CB -0.451 18.570 19.000 0.035 0.000 0.819 140 A HN 0.405 nan 8.150 nan 0.000 0.442 141 M N -0.534 118.882 119.600 -0.307 0.000 2.296 141 M HA -0.076 4.404 4.480 0.000 0.000 0.265 141 M C 1.915 178.092 176.300 -0.206 0.000 1.064 141 M CA 1.364 56.325 55.300 -0.565 0.000 1.109 141 M CB -1.334 30.503 32.600 -1.272 0.000 1.396 141 M HN 0.476 nan 8.290 nan 0.000 0.430 142 G N -0.850 107.931 108.800 -0.032 0.000 3.284 142 G HA2 0.096 4.056 3.960 0.000 0.000 0.236 142 G HA3 0.096 4.056 3.960 0.000 0.000 0.236 142 G C 1.323 176.290 174.900 0.112 0.000 1.158 142 G CA 0.599 45.765 45.100 0.111 0.000 0.774 142 G HN 0.553 nan 8.290 nan 0.000 0.545 143 S N 0.162 115.886 115.700 0.039 0.000 2.489 143 S HA 0.072 4.542 4.470 0.000 0.000 0.228 143 S C 1.699 176.203 174.600 -0.159 0.000 0.995 143 S CA 0.068 58.248 58.200 -0.033 0.000 0.934 143 S CB 0.047 63.234 63.200 -0.021 0.000 0.771 143 S HN 0.238 nan 8.310 nan 0.000 0.522 144 R N 0.327 120.722 120.500 -0.174 0.000 2.552 144 R HA 0.246 4.586 4.340 0.000 0.000 0.314 144 R C -1.127 174.695 176.300 -0.797 0.000 1.041 144 R CA -0.189 55.589 56.100 -0.536 0.000 1.076 144 R CB -0.083 30.116 30.300 -0.167 0.000 1.290 144 R HN 0.435 nan 8.270 nan 0.000 0.563 145 Y N 0.768 120.717 120.300 -0.586 0.000 2.504 145 Y HA 0.199 4.749 4.550 0.000 0.000 0.351 145 Y C 0.243 175.892 175.900 -0.418 0.000 0.988 145 Y CA -0.115 57.772 58.100 -0.354 0.000 1.239 145 Y CB 0.073 38.455 38.460 -0.129 0.000 1.128 145 Y HN -0.095 nan 8.280 nan 0.000 0.525 146 F N 0.000 120.021 119.950 0.119 0.000 2.286 146 F HA 0.000 4.527 4.527 0.000 0.000 0.279 146 F CA 0.000 58.056 58.000 0.093 0.000 1.383 146 F CB 0.000 39.032 39.000 0.054 0.000 1.145 146 F HN 0.000 nan 8.300 nan 0.000 0.574