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 1t04_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEL KKPGSSVKVS cKASGYIFTS SWINWVKQAP GQGLEWIGRI DATA SEQUENCE DPSDGEVHYN QDFKDKATLT VDKSTNTAYM ELSSLRSEDT AVYYcARGFL DATA SEQUENCE PWFADWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPKS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.173 176.094 0.132 0.000 1.182 2 V CA 0.000 62.390 62.300 0.150 0.000 1.235 2 V CB 0.000 31.872 31.823 0.081 0.000 1.184 3 Q N 2.210 122.114 119.800 0.172 0.000 2.313 3 Q HA 0.720 5.060 4.340 0.000 0.000 0.255 3 Q C -2.502 173.571 176.000 0.123 0.000 0.944 3 Q CA -0.553 55.322 55.803 0.120 0.000 0.881 3 Q CB 1.934 30.717 28.738 0.075 0.000 1.375 3 Q HN 0.637 nan 8.270 nan 0.000 0.422 4 L N 4.096 125.384 121.223 0.109 0.000 2.316 4 L HA 0.555 4.895 4.340 0.000 0.000 0.280 4 L C -1.141 175.765 176.870 0.060 0.000 1.006 4 L CA -0.521 54.369 54.840 0.082 0.000 0.836 4 L CB 1.900 44.004 42.059 0.075 0.000 1.221 4 L HN 0.499 nan 8.230 nan 0.000 0.418 5 V N 3.809 123.744 119.914 0.034 0.000 2.357 5 V HA 0.458 4.578 4.120 0.000 0.000 0.284 5 V C 0.102 176.215 176.094 0.031 0.000 1.018 5 V CA -0.824 61.497 62.300 0.035 0.000 0.841 5 V CB 1.246 33.084 31.823 0.024 0.000 0.991 5 V HN 0.693 nan 8.190 nan 0.000 0.437 6 Q N 2.112 121.942 119.800 0.049 0.000 2.212 6 Q HA 0.497 4.837 4.340 0.000 0.000 0.238 6 Q C 0.554 176.602 176.000 0.080 0.000 0.955 6 Q CA -0.510 55.335 55.803 0.071 0.000 0.906 6 Q CB 1.464 30.253 28.738 0.084 0.000 1.215 6 Q HN 0.850 nan 8.270 nan 0.000 0.478 7 S N -0.058 115.707 115.700 0.108 0.000 2.587 7 S HA 0.243 4.713 4.470 0.000 0.000 0.260 7 S C 0.541 175.191 174.600 0.084 0.000 1.353 7 S CA -0.416 57.843 58.200 0.099 0.000 0.995 7 S CB 0.302 63.577 63.200 0.125 0.000 0.912 7 S HN 0.703 nan 8.310 nan 0.000 0.568 8 G N -0.074 108.768 108.800 0.070 0.000 2.483 8 G HA2 0.500 4.460 3.960 0.000 0.000 0.248 8 G HA3 0.500 4.460 3.960 0.000 0.000 0.248 8 G C 0.351 175.290 174.900 0.065 0.000 1.248 8 G CA -0.393 44.742 45.100 0.058 0.000 0.838 8 G HN 1.295 nan 8.290 nan 0.000 0.566 9 A N 1.311 124.164 122.820 0.055 0.000 2.586 9 A HA 0.324 4.644 4.320 0.000 0.000 0.231 9 A C 0.533 178.159 177.584 0.069 0.000 1.055 9 A CA 0.488 52.561 52.037 0.061 0.000 0.756 9 A CB 0.172 19.197 19.000 0.042 0.000 0.988 9 A HN 0.612 nan 8.150 nan 0.000 0.509 10 E N 0.134 120.385 120.200 0.085 0.000 2.227 10 E HA 0.574 4.924 4.350 0.000 0.000 0.268 10 E C -1.423 175.237 176.600 0.100 0.000 0.907 10 E CA -0.610 55.842 56.400 0.087 0.000 0.786 10 E CB 2.207 31.960 29.700 0.088 0.000 1.191 10 E HN 0.549 nan 8.360 nan 0.000 0.411 11 L N 2.549 123.834 121.223 0.103 0.000 2.404 11 L HA 0.379 4.719 4.340 0.000 0.000 0.272 11 L C -1.282 175.661 176.870 0.122 0.000 0.980 11 L CA -0.495 54.427 54.840 0.136 0.000 0.836 11 L CB 0.737 42.891 42.059 0.157 0.000 1.238 11 L HN 0.192 nan 8.230 nan 0.000 0.408 12 K N 4.282 124.755 120.400 0.122 0.000 2.426 12 K HA 0.491 4.811 4.320 0.000 0.000 0.251 12 K C -1.154 175.496 176.600 0.082 0.000 0.941 12 K CA -0.877 55.463 56.287 0.089 0.000 0.808 12 K CB 2.473 35.015 32.500 0.070 0.000 1.265 12 K HN 0.455 nan 8.250 nan 0.000 0.432 13 K N 1.981 122.414 120.400 0.054 0.000 2.185 13 K HA 0.275 4.595 4.320 0.000 0.000 0.271 13 K C -2.348 174.269 176.600 0.028 0.000 1.013 13 K CA -1.695 54.612 56.287 0.033 0.000 0.943 13 K CB 0.261 32.771 32.500 0.016 0.000 0.998 13 K HN 0.194 nan 8.250 nan 0.000 0.468 14 P HA -0.154 nan 4.420 nan 0.000 0.266 14 P C 0.657 177.964 177.300 0.012 0.000 1.186 14 P CA 1.167 64.278 63.100 0.018 0.000 0.767 14 P CB 0.413 32.118 31.700 0.008 0.000 0.820 15 G N 1.171 109.979 108.800 0.012 0.000 2.284 15 G HA2 -0.258 3.702 3.960 0.000 0.000 0.247 15 G HA3 -0.258 3.702 3.960 0.000 0.000 0.247 15 G C 0.390 175.291 174.900 0.002 0.000 1.012 15 G CA 0.372 45.474 45.100 0.004 0.000 0.618 15 G HN 0.839 nan 8.290 nan 0.000 0.521 16 S N 0.385 116.089 115.700 0.007 0.000 2.601 16 S HA 0.720 5.190 4.470 0.000 0.000 0.271 16 S C 0.514 175.113 174.600 -0.002 0.000 1.305 16 S CA 0.665 58.866 58.200 0.003 0.000 1.022 16 S CB 1.844 65.050 63.200 0.010 0.000 0.940 16 S HN 1.846 nan 8.310 nan 0.000 0.525 17 S N 0.857 116.548 115.700 -0.014 0.000 2.713 17 S HA 0.802 5.272 4.470 0.000 0.000 0.283 17 S C -0.340 174.243 174.600 -0.028 0.000 1.161 17 S CA -0.651 57.532 58.200 -0.029 0.000 0.999 17 S CB 1.208 64.384 63.200 -0.041 0.000 1.039 17 S HN 1.488 nan 8.310 nan 0.000 0.548 18 V N -0.015 119.870 119.914 -0.048 0.000 3.120 18 V HA 0.695 4.815 4.120 0.000 0.000 0.303 18 V C -1.725 174.328 176.094 -0.069 0.000 1.238 18 V CA -0.828 61.447 62.300 -0.041 0.000 1.008 18 V CB 2.329 34.138 31.823 -0.024 0.000 1.064 18 V HN 1.109 nan 8.190 nan 0.000 0.434 19 K N 4.192 124.566 120.400 -0.043 0.000 2.592 19 K HA 0.619 4.939 4.320 0.000 0.000 0.212 19 K C -1.268 175.361 176.600 0.050 0.000 1.013 19 K CA -0.386 55.877 56.287 -0.039 0.000 1.034 19 K CB 1.459 33.912 32.500 -0.078 0.000 1.292 19 K HN 0.591 nan 8.250 nan 0.000 0.521 20 V N 2.581 122.511 119.914 0.027 0.000 2.775 20 V HA 0.238 4.358 4.120 0.000 0.000 0.299 20 V C 0.322 176.571 176.094 0.259 0.000 1.062 20 V CA -0.112 62.265 62.300 0.128 0.000 1.063 20 V CB 1.410 33.303 31.823 0.116 0.000 0.994 20 V HN 0.903 nan 8.190 nan 0.000 0.483 21 S N 2.449 118.337 115.700 0.312 0.000 2.709 21 S HA 0.739 5.209 4.470 0.000 0.000 0.302 21 S C -0.806 173.942 174.600 0.247 0.000 1.127 21 S CA -0.789 57.560 58.200 0.248 0.000 0.905 21 S CB 1.956 65.229 63.200 0.121 0.000 1.151 21 S HN 1.030 nan 8.310 nan 0.000 0.510 22 c N 1.189 119.840 118.600 0.084 0.000 2.705 22 c HA 0.709 5.279 4.570 0.000 0.000 0.369 22 c C -1.101 172.956 174.090 -0.055 0.000 1.069 22 c CA -0.427 55.909 56.329 0.012 0.000 1.260 22 c CB 0.167 42.619 42.510 -0.097 0.000 1.764 22 c HN 1.104 nan 8.230 nan 0.000 0.469 23 K N 4.421 124.783 120.400 -0.063 0.000 2.235 23 K HA 0.797 5.117 4.320 0.000 0.000 0.266 23 K C -0.176 176.375 176.600 -0.083 0.000 0.980 23 K CA -0.090 56.122 56.287 -0.126 0.000 0.849 23 K CB 1.481 33.908 32.500 -0.121 0.000 1.098 23 K HN 0.904 nan 8.250 nan 0.000 0.445 24 A N 2.506 125.242 122.820 -0.139 0.000 2.312 24 A HA 0.675 4.995 4.320 0.000 0.000 0.328 24 A C -0.967 176.527 177.584 -0.149 0.000 1.158 24 A CA -0.537 51.483 52.037 -0.028 0.000 0.821 24 A CB 0.963 20.076 19.000 0.187 0.000 1.170 24 A HN 0.791 nan 8.150 nan 0.000 0.490 25 S N -0.134 115.537 115.700 -0.049 0.000 2.533 25 S HA 0.709 5.179 4.470 0.000 0.000 0.271 25 S C 0.104 174.729 174.600 0.042 0.000 1.143 25 S CA 0.118 58.272 58.200 -0.077 0.000 0.891 25 S CB 1.187 64.360 63.200 -0.045 0.000 1.105 25 S HN 2.601 nan 8.310 nan 0.000 0.468 26 G N 0.547 109.361 108.800 0.023 0.000 2.205 26 G HA2 0.102 4.062 3.960 0.000 0.000 0.180 26 G HA3 0.102 4.062 3.960 0.000 0.000 0.180 26 G C -0.361 174.702 174.900 0.272 0.000 1.004 26 G CA 0.643 45.833 45.100 0.150 0.000 0.670 26 G HN 2.194 nan 8.290 nan 0.000 0.496 27 Y N -2.160 118.160 120.300 0.034 0.000 2.982 27 Y HA 0.637 5.187 4.550 -0.000 0.000 0.355 27 Y C -0.762 175.176 175.900 0.063 0.000 1.408 27 Y CA -1.992 56.132 58.100 0.039 0.000 1.107 27 Y CB 0.334 38.817 38.460 0.037 0.000 2.117 27 Y HN 0.159 nan 8.280 nan 0.000 0.411 28 I N 3.146 123.790 120.570 0.125 0.000 2.278 28 I HA 0.111 4.281 4.170 0.000 0.000 0.296 28 I C 0.719 176.860 176.117 0.041 0.000 1.121 28 I CA -0.011 61.319 61.300 0.049 0.000 1.267 28 I CB 0.127 38.196 38.000 0.115 0.000 1.447 28 I HN 0.645 nan 8.210 nan 0.000 0.509 29 F N 4.918 124.658 119.950 -0.350 0.000 2.087 29 F HA -0.284 4.243 4.527 0.000 0.000 0.299 29 F C 2.447 178.229 175.800 -0.030 0.000 1.100 29 F CA 2.206 60.059 58.000 -0.246 0.000 1.226 29 F CB -0.234 38.627 39.000 -0.232 0.000 0.983 29 F HN 0.504 nan 8.300 nan 0.000 0.479 30 T N -2.412 112.118 114.554 -0.040 0.000 3.393 30 T HA 0.165 4.515 4.350 0.000 0.000 0.248 30 T C 1.063 175.689 174.700 -0.123 0.000 0.992 30 T CA 0.390 62.404 62.100 -0.144 0.000 0.929 30 T CB -0.804 68.029 68.868 -0.058 0.000 1.065 30 T HN 0.347 nan 8.240 nan 0.000 0.597 31 S N -1.281 114.378 115.700 -0.069 0.000 2.649 31 S HA 0.376 4.846 4.470 0.000 0.000 0.246 31 S C 0.383 174.944 174.600 -0.064 0.000 1.057 31 S CA -0.544 57.627 58.200 -0.048 0.000 1.051 31 S CB 0.481 63.706 63.200 0.042 0.000 1.018 31 S HN 0.281 nan 8.310 nan 0.000 0.569 32 S N 0.945 116.610 115.700 -0.059 0.000 2.568 32 S HA 0.656 5.126 4.470 0.000 0.000 0.293 32 S C -1.201 173.327 174.600 -0.120 0.000 1.089 32 S CA -0.849 57.326 58.200 -0.041 0.000 0.945 32 S CB 0.716 63.929 63.200 0.022 0.000 1.077 32 S HN 0.482 nan 8.310 nan 0.000 0.485 33 W N 1.459 122.672 121.300 -0.145 0.000 2.129 33 W HA 0.505 5.165 4.660 -0.000 0.000 0.349 33 W C -0.086 176.308 176.519 -0.208 0.000 1.279 33 W CA -0.542 56.700 57.345 -0.172 0.000 1.306 33 W CB 0.365 29.733 29.460 -0.154 0.000 1.140 33 W HN 0.256 nan 8.180 nan 0.000 0.613 34 I N 3.316 123.948 120.570 0.102 0.000 2.411 34 I HA 0.165 4.335 4.170 0.000 0.000 0.284 34 I C -0.272 175.822 176.117 -0.039 0.000 1.012 34 I CA -1.001 60.272 61.300 -0.045 0.000 1.119 34 I CB 0.068 38.060 38.000 -0.014 0.000 1.261 34 I HN 0.434 nan 8.210 nan 0.000 0.448 35 N N 4.889 123.444 118.700 -0.242 0.000 2.476 35 N HA 0.429 5.169 4.740 0.000 0.000 0.275 35 N C -1.347 173.996 175.510 -0.279 0.000 1.190 35 N CA -0.176 52.770 53.050 -0.172 0.000 0.977 35 N CB 1.764 40.028 38.487 -0.372 0.000 1.200 35 N HN 0.380 nan 8.380 nan 0.000 0.515 36 W N 0.235 121.418 121.300 -0.196 0.000 2.884 36 W HA 0.418 5.078 4.660 0.000 0.000 0.336 36 W C -0.944 175.514 176.519 -0.103 0.000 1.038 36 W CA -0.555 56.716 57.345 -0.124 0.000 1.247 36 W CB 1.013 30.362 29.460 -0.184 0.000 1.351 36 W HN -0.032 nan 8.180 nan 0.000 0.446 37 V N 3.445 123.578 119.914 0.364 0.000 2.555 37 V HA 0.485 4.605 4.120 0.000 0.000 0.302 37 V C -0.223 176.130 176.094 0.432 0.000 1.038 37 V CA -1.426 61.124 62.300 0.417 0.000 0.887 37 V CB 1.847 34.026 31.823 0.593 0.000 0.991 37 V HN 0.385 nan 8.190 nan 0.000 0.434 38 K N 3.765 124.350 120.400 0.308 0.000 2.206 38 K HA 0.582 4.902 4.320 0.000 0.000 0.264 38 K C -0.765 175.938 176.600 0.172 0.000 0.967 38 K CA -0.540 55.842 56.287 0.158 0.000 0.844 38 K CB 1.387 34.028 32.500 0.235 0.000 1.099 38 K HN 0.765 nan 8.250 nan 0.000 0.441 39 Q N 3.671 123.507 119.800 0.061 0.000 2.414 39 Q HA 0.366 4.706 4.340 0.000 0.000 0.256 39 Q C -1.274 174.739 176.000 0.021 0.000 0.974 39 Q CA -0.594 55.280 55.803 0.118 0.000 0.723 39 Q CB 1.641 30.527 28.738 0.248 0.000 1.281 39 Q HN 0.822 nan 8.270 nan 0.000 0.470 40 A N 4.444 127.287 122.820 0.038 0.000 2.366 40 A HA 0.475 4.795 4.320 0.000 0.000 0.250 40 A C -2.288 175.320 177.584 0.040 0.000 1.099 40 A CA -0.981 51.072 52.037 0.027 0.000 0.794 40 A CB -0.267 18.769 19.000 0.060 0.000 1.056 40 A HN 0.602 nan 8.150 nan 0.000 0.499 41 P HA 0.252 nan 4.420 nan 0.000 0.263 41 P C 0.828 178.158 177.300 0.050 0.000 1.195 41 P CA 1.783 64.911 63.100 0.047 0.000 0.762 41 P CB 0.470 32.204 31.700 0.057 0.000 0.799 42 G N 1.278 110.107 108.800 0.048 0.000 2.187 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 42 G C 0.207 175.133 174.900 0.044 0.000 1.000 42 G CA 0.010 45.136 45.100 0.044 0.000 0.718 42 G HN 0.503 nan 8.290 nan 0.000 0.519 43 Q N -0.636 119.195 119.800 0.051 0.000 2.385 43 Q HA 0.707 5.047 4.340 0.000 0.000 0.262 43 Q C 0.954 176.991 176.000 0.061 0.000 1.050 43 Q CA 0.006 55.843 55.803 0.056 0.000 0.903 43 Q CB 1.000 29.778 28.738 0.066 0.000 1.325 43 Q HN 0.409 nan 8.270 nan 0.000 0.485 44 G N -0.311 108.530 108.800 0.068 0.000 2.510 44 G HA2 0.541 4.501 3.960 0.000 0.000 0.280 44 G HA3 0.541 4.501 3.960 0.000 0.000 0.280 44 G C -0.663 174.302 174.900 0.107 0.000 1.386 44 G CA -0.648 44.493 45.100 0.068 0.000 1.047 44 G HN 0.334 nan 8.290 nan 0.000 0.527 45 L N 0.423 121.713 121.223 0.111 0.000 2.265 45 L HA 0.394 4.734 4.340 0.000 0.000 0.288 45 L C 0.150 177.160 176.870 0.234 0.000 1.058 45 L CA -0.253 54.695 54.840 0.181 0.000 0.809 45 L CB 1.294 43.447 42.059 0.156 0.000 1.179 45 L HN 0.582 nan 8.230 nan 0.000 0.429 46 E N 3.249 123.629 120.200 0.300 0.000 2.165 46 E HA 0.144 4.494 4.350 0.000 0.000 0.266 46 E C -1.404 175.466 176.600 0.451 0.000 0.889 46 E CA -0.834 55.787 56.400 0.369 0.000 0.756 46 E CB 1.232 31.169 29.700 0.394 0.000 1.131 46 E HN 0.479 nan 8.360 nan 0.000 0.411 47 W N 6.322 127.793 121.300 0.285 0.000 2.266 47 W HA 0.234 4.894 4.660 -0.000 0.000 0.317 47 W C 0.004 176.689 176.519 0.277 0.000 1.310 47 W CA -0.171 57.339 57.345 0.275 0.000 1.207 47 W CB 0.540 30.145 29.460 0.242 0.000 1.199 47 W HN 0.663 nan 8.180 nan 0.000 0.544 48 I N 4.022 124.248 120.570 -0.573 0.000 2.685 48 I HA 0.394 4.564 4.170 0.000 0.000 0.251 48 I C 1.359 176.927 176.117 -0.915 0.000 1.102 48 I CA 0.648 61.535 61.300 -0.688 0.000 1.442 48 I CB -0.449 37.091 38.000 -0.766 0.000 1.194 48 I HN 0.516 nan 8.210 nan 0.000 0.448 49 G N 0.347 108.287 108.800 -1.434 0.000 2.430 49 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 49 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 49 G C -1.729 172.743 174.900 -0.713 0.000 1.330 49 G CA -0.633 43.709 45.100 -1.264 0.000 0.813 49 G HN 0.048 nan 8.290 nan 0.000 0.487 50 R N -0.985 119.370 120.500 -0.241 0.000 2.740 50 R HA 0.801 5.141 4.340 0.000 0.000 0.273 50 R C -1.819 174.515 176.300 0.058 0.000 0.998 50 R CA -0.838 55.297 56.100 0.058 0.000 0.900 50 R CB 2.190 32.567 30.300 0.129 0.000 1.223 50 R HN 0.724 nan 8.270 nan 0.000 0.466 51 I N 1.793 122.528 120.570 0.275 0.000 2.692 51 I HA 0.273 4.443 4.170 0.000 0.000 0.293 51 I C -1.581 174.662 176.117 0.212 0.000 1.200 51 I CA -0.688 60.742 61.300 0.217 0.000 1.036 51 I CB 2.157 40.178 38.000 0.035 0.000 1.258 51 I HN 0.662 nan 8.210 nan 0.000 0.421 52 D N 8.755 129.101 120.400 -0.089 0.000 2.380 52 D HA 0.291 4.931 4.640 0.000 0.000 0.230 52 D C -1.982 174.126 176.300 -0.320 0.000 1.154 52 D CA -1.884 51.804 54.000 -0.519 0.000 0.859 52 D CB 2.011 42.299 40.800 -0.854 0.000 1.045 52 D HN 0.292 nan 8.370 nan 0.000 0.495 53 P HA -0.142 nan 4.420 nan 0.000 0.219 53 P C 1.493 178.678 177.300 -0.191 0.000 1.146 53 P CA 0.655 63.574 63.100 -0.301 0.000 0.808 53 P CB 0.317 31.580 31.700 -0.728 0.000 0.779 54 S N -0.069 115.487 115.700 -0.241 0.000 2.374 54 S HA -0.189 4.281 4.470 0.000 0.000 0.227 54 S C 1.419 175.953 174.600 -0.110 0.000 1.037 54 S CA 1.951 60.052 58.200 -0.164 0.000 1.024 54 S CB -0.707 62.371 63.200 -0.203 0.000 0.861 54 S HN 0.295 nan 8.310 nan 0.000 0.456 55 D N -3.243 117.083 120.400 -0.123 0.000 2.497 55 D HA 0.210 4.850 4.640 0.000 0.000 0.256 55 D C 1.135 177.401 176.300 -0.057 0.000 1.273 55 D CA 0.809 54.765 54.000 -0.074 0.000 0.812 55 D CB 0.027 40.785 40.800 -0.071 0.000 1.190 55 D HN 0.588 nan 8.370 nan 0.000 0.524 56 G N 1.841 110.596 108.800 -0.075 0.000 2.175 56 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 56 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 56 G C 0.035 174.898 174.900 -0.062 0.000 0.982 56 G CA 0.247 45.320 45.100 -0.044 0.000 0.641 56 G HN 0.535 nan 8.290 nan 0.000 0.527 57 E N 0.156 120.299 120.200 -0.095 0.000 2.502 57 E HA 0.351 4.701 4.350 0.000 0.000 0.261 57 E C -0.244 176.256 176.600 -0.168 0.000 0.974 57 E CA 0.520 56.853 56.400 -0.111 0.000 0.936 57 E CB 0.841 30.486 29.700 -0.091 0.000 0.926 57 E HN 0.784 nan 8.360 nan 0.000 0.459 58 V N 5.097 124.833 119.914 -0.297 0.000 2.888 58 V HA 0.364 4.484 4.120 0.000 0.000 0.309 58 V C -1.954 173.829 176.094 -0.519 0.000 1.114 58 V CA -0.580 61.489 62.300 -0.385 0.000 0.940 58 V CB 2.001 33.637 31.823 -0.311 0.000 1.021 58 V HN 0.847 nan 8.190 nan 0.000 0.426 59 H N 5.935 124.955 119.070 -0.084 0.000 2.906 59 H HA 0.589 5.145 4.556 0.000 0.000 0.324 59 H C -1.563 173.743 175.328 -0.036 0.000 0.973 59 H CA -0.319 55.746 56.048 0.028 0.000 1.321 59 H CB 1.193 31.000 29.762 0.075 0.000 1.535 59 H HN 0.650 nan 8.280 nan 0.000 0.518 60 Y N 0.773 121.161 120.300 0.147 0.000 2.352 60 Y HA 0.111 4.661 4.550 0.000 0.000 0.326 60 Y C 0.863 176.847 175.900 0.140 0.000 1.166 60 Y CA -1.133 56.987 58.100 0.034 0.000 1.182 60 Y CB 0.721 39.188 38.460 0.012 0.000 1.216 60 Y HN 0.606 nan 8.280 nan 0.000 0.474 61 N N 2.596 121.466 118.700 0.283 0.000 2.452 61 N HA -0.081 4.659 4.740 0.000 0.000 0.266 61 N C 0.764 176.450 175.510 0.294 0.000 1.209 61 N CA 0.231 53.509 53.050 0.380 0.000 0.929 61 N CB 0.869 39.628 38.487 0.453 0.000 1.063 61 N HN 0.664 nan 8.380 nan 0.000 0.472 62 Q N 2.382 122.314 119.800 0.219 0.000 2.325 62 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 62 Q C 0.439 176.483 176.000 0.074 0.000 0.988 62 Q CA 1.382 57.264 55.803 0.132 0.000 0.887 62 Q CB -0.033 28.763 28.738 0.097 0.000 0.915 62 Q HN 0.662 nan 8.270 nan 0.000 0.440 63 D N -0.763 119.672 120.400 0.059 0.000 2.178 63 D HA -0.091 4.549 4.640 0.000 0.000 0.202 63 D C 1.061 177.241 176.300 -0.200 0.000 0.974 63 D CA 0.755 54.695 54.000 -0.100 0.000 0.841 63 D CB -0.194 40.496 40.800 -0.184 0.000 0.953 63 D HN 0.256 nan 8.370 nan 0.000 0.478 64 F N 0.775 120.749 119.950 0.040 0.000 2.765 64 F HA 0.170 4.697 4.527 0.000 0.000 0.302 64 F C 1.973 177.736 175.800 -0.063 0.000 1.111 64 F CA -0.228 57.776 58.000 0.006 0.000 1.359 64 F CB 0.016 39.030 39.000 0.023 0.000 1.097 64 F HN -0.198 nan 8.300 nan 0.000 0.577 65 K N 0.813 121.253 120.400 0.067 0.000 2.071 65 K HA -0.268 4.052 4.320 0.000 0.000 0.217 65 K C 0.999 177.519 176.600 -0.133 0.000 1.054 65 K CA 2.465 58.713 56.287 -0.065 0.000 0.937 65 K CB -0.187 32.296 32.500 -0.027 0.000 0.719 65 K HN 0.185 nan 8.250 nan 0.000 0.454 66 D N -0.813 119.546 120.400 -0.069 0.000 2.339 66 D HA -0.033 4.607 4.640 0.000 0.000 0.217 66 D C 1.499 177.770 176.300 -0.048 0.000 1.050 66 D CA 0.554 54.511 54.000 -0.071 0.000 0.856 66 D CB 0.505 41.275 40.800 -0.049 0.000 0.922 66 D HN 0.183 nan 8.370 nan 0.000 0.518 67 K N 0.988 121.390 120.400 0.003 0.000 2.262 67 K HA 0.211 4.531 4.320 0.000 0.000 0.200 67 K C 0.329 176.938 176.600 0.014 0.000 1.058 67 K CA 0.268 56.587 56.287 0.053 0.000 0.974 67 K CB 0.411 33.022 32.500 0.184 0.000 0.910 67 K HN -0.061 nan 8.250 nan 0.000 0.484 68 A N 0.034 122.867 122.820 0.022 0.000 2.295 68 A HA 0.622 4.942 4.320 0.000 0.000 0.318 68 A C -0.969 176.542 177.584 -0.123 0.000 1.134 68 A CA -0.380 51.613 52.037 -0.073 0.000 0.827 68 A CB 0.943 19.901 19.000 -0.070 0.000 1.136 68 A HN 0.226 nan 8.150 nan 0.000 0.493 69 T N 2.666 117.184 114.554 -0.060 0.000 3.176 69 T HA 0.367 4.717 4.350 0.000 0.000 0.337 69 T C -0.678 174.052 174.700 0.050 0.000 0.957 69 T CA -0.161 61.951 62.100 0.021 0.000 1.092 69 T CB -0.004 68.821 68.868 -0.071 0.000 1.018 69 T HN 0.467 nan 8.240 nan 0.000 0.473 70 L N 3.887 125.225 121.223 0.192 0.000 2.281 70 L HA 0.602 4.942 4.340 0.000 0.000 0.285 70 L C 1.043 177.917 176.870 0.007 0.000 1.074 70 L CA -0.467 54.311 54.840 -0.103 0.000 0.817 70 L CB 0.750 42.626 42.059 -0.306 0.000 1.168 70 L HN 0.678 nan 8.230 nan 0.000 0.434 71 T N 0.748 115.331 114.554 0.048 0.000 2.926 71 T HA 0.825 5.175 4.350 0.000 0.000 0.289 71 T C -0.572 174.247 174.700 0.198 0.000 1.054 71 T CA -0.729 61.440 62.100 0.114 0.000 1.015 71 T CB 2.382 71.317 68.868 0.111 0.000 1.167 71 T HN 0.216 nan 8.240 nan 0.000 0.526 72 V N 1.246 121.283 119.914 0.205 0.000 2.969 72 V HA 0.478 4.598 4.120 0.000 0.000 0.304 72 V C -1.578 174.659 176.094 0.238 0.000 1.192 72 V CA -0.900 61.545 62.300 0.241 0.000 0.962 72 V CB 2.186 34.121 31.823 0.186 0.000 1.045 72 V HN 1.104 nan 8.190 nan 0.000 0.428 73 D N 3.375 123.927 120.400 0.252 0.000 2.427 73 D HA 0.299 4.939 4.640 0.000 0.000 0.226 73 D C 0.931 177.327 176.300 0.161 0.000 1.076 73 D CA -0.496 53.618 54.000 0.189 0.000 0.849 73 D CB 1.655 42.576 40.800 0.202 0.000 1.052 73 D HN 0.710 nan 8.370 nan 0.000 0.515 74 K N 1.324 121.827 120.400 0.172 0.000 2.439 74 K HA -0.083 4.237 4.320 0.000 0.000 0.197 74 K C 1.397 178.032 176.600 0.059 0.000 1.041 74 K CA 0.706 57.113 56.287 0.199 0.000 0.970 74 K CB 0.069 32.668 32.500 0.164 0.000 0.773 74 K HN 0.211 nan 8.250 nan 0.000 0.479 75 S N 1.346 117.059 115.700 0.021 0.000 2.395 75 S HA -0.109 4.361 4.470 0.000 0.000 0.225 75 S C 1.979 176.537 174.600 -0.070 0.000 1.027 75 S CA 1.077 59.267 58.200 -0.016 0.000 0.965 75 S CB -0.586 62.614 63.200 0.000 0.000 0.812 75 S HN 0.476 nan 8.310 nan 0.000 0.482 76 T N -1.528 112.973 114.554 -0.089 0.000 3.186 76 T HA 0.321 4.671 4.350 0.000 0.000 0.257 76 T C 0.200 174.714 174.700 -0.311 0.000 1.029 76 T CA -0.083 61.933 62.100 -0.140 0.000 0.916 76 T CB -0.913 67.917 68.868 -0.064 0.000 1.041 76 T HN 0.331 nan 8.240 nan 0.000 0.562 77 N N 1.738 120.134 118.700 -0.507 0.000 2.696 77 N HA -0.156 4.584 4.740 0.000 0.000 0.249 77 N C -0.161 174.569 175.510 -1.300 0.000 1.090 77 N CA 1.589 53.887 53.050 -1.253 0.000 0.716 77 N CB -1.629 36.315 38.487 -0.905 0.000 1.020 77 N HN 0.939 nan 8.380 nan 0.000 0.548 78 T N -3.883 110.277 114.554 -0.656 0.000 2.887 78 T HA 0.850 5.200 4.350 0.000 0.000 0.288 78 T C -0.141 174.482 174.700 -0.129 0.000 1.021 78 T CA -0.415 61.457 62.100 -0.379 0.000 1.000 78 T CB 2.588 71.212 68.868 -0.407 0.000 1.034 78 T HN 0.268 nan 8.240 nan 0.000 0.467 79 A N 1.898 124.712 122.820 -0.009 0.000 2.337 79 A HA 0.816 5.136 4.320 0.000 0.000 0.331 79 A C -1.510 176.053 177.584 -0.035 0.000 1.137 79 A CA -0.866 51.268 52.037 0.162 0.000 0.807 79 A CB 0.713 19.975 19.000 0.437 0.000 1.250 79 A HN 0.821 nan 8.150 nan 0.000 0.468 80 Y N -0.176 120.254 120.300 0.217 0.000 2.570 80 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 80 Y C 0.023 175.709 175.900 -0.357 0.000 1.014 80 Y CA -0.793 57.311 58.100 0.008 0.000 1.063 80 Y CB 2.395 40.846 38.460 -0.016 0.000 1.272 80 Y HN 0.664 nan 8.280 nan 0.000 0.477 81 M N 2.900 122.255 119.600 -0.408 0.000 2.122 81 M HA 0.311 4.791 4.480 0.000 0.000 0.269 81 M C -1.704 174.360 176.300 -0.393 0.000 0.954 81 M CA -0.325 54.544 55.300 -0.717 0.000 0.998 81 M CB 1.226 32.902 32.600 -1.539 0.000 1.755 81 M HN 0.847 nan 8.290 nan 0.000 0.459 82 E N 5.493 125.541 120.200 -0.253 0.000 2.174 82 E HA 0.516 4.866 4.350 0.000 0.000 0.282 82 E C -1.757 174.730 176.600 -0.190 0.000 0.992 82 E CA -0.537 55.753 56.400 -0.183 0.000 0.803 82 E CB 1.245 30.868 29.700 -0.127 0.000 1.090 82 E HN 0.773 nan 8.360 nan 0.000 0.396 83 L N 3.567 124.680 121.223 -0.183 0.000 2.322 83 L HA 0.408 4.748 4.340 0.000 0.000 0.279 83 L C 0.010 176.829 176.870 -0.085 0.000 1.036 83 L CA -0.690 54.059 54.840 -0.151 0.000 0.807 83 L CB 1.765 43.705 42.059 -0.198 0.000 1.226 83 L HN 0.603 nan 8.230 nan 0.000 0.433 84 S N -0.231 115.435 115.700 -0.056 0.000 2.607 84 S HA 0.475 4.945 4.470 0.000 0.000 0.303 84 S C 0.118 174.709 174.600 -0.015 0.000 1.086 84 S CA -0.684 57.493 58.200 -0.038 0.000 0.995 84 S CB 1.722 64.896 63.200 -0.044 0.000 1.084 84 S HN 0.596 nan 8.310 nan 0.000 0.507 85 S N 0.356 116.049 115.700 -0.011 0.000 3.550 85 S HA -0.134 4.336 4.470 0.000 0.000 0.372 85 S C 0.230 174.838 174.600 0.015 0.000 0.966 85 S CA 0.174 58.374 58.200 -0.000 0.000 1.229 85 S CB -1.923 61.275 63.200 -0.002 0.000 0.917 85 S HN 0.669 nan 8.310 nan 0.000 0.496 86 L N 1.574 122.809 121.223 0.019 0.000 2.578 86 L HA 0.113 4.453 4.340 0.000 0.000 0.279 86 L C 1.155 178.053 176.870 0.047 0.000 1.227 86 L CA 0.698 55.563 54.840 0.042 0.000 0.900 86 L CB 0.111 42.197 42.059 0.045 0.000 1.144 86 L HN 0.541 nan 8.230 nan 0.000 0.496 87 R N 1.156 121.693 120.500 0.063 0.000 2.947 87 R HA 0.488 4.828 4.340 0.000 0.000 0.253 87 R C 0.484 176.828 176.300 0.073 0.000 1.208 87 R CA -0.579 55.554 56.100 0.055 0.000 1.012 87 R CB 0.899 31.223 30.300 0.041 0.000 1.267 87 R HN 0.415 nan 8.270 nan 0.000 0.473 88 S N 0.832 116.568 115.700 0.060 0.000 2.359 88 S HA -0.187 4.283 4.470 0.000 0.000 0.223 88 S C 1.335 175.985 174.600 0.084 0.000 1.039 88 S CA 2.066 60.306 58.200 0.067 0.000 1.042 88 S CB -0.425 62.802 63.200 0.045 0.000 0.915 88 S HN 0.652 nan 8.310 nan 0.000 0.439 89 E N 1.330 121.575 120.200 0.076 0.000 2.339 89 E HA -0.128 4.222 4.350 0.000 0.000 0.201 89 E C 1.219 177.904 176.600 0.141 0.000 1.015 89 E CA 0.919 57.372 56.400 0.089 0.000 0.841 89 E CB -0.294 29.445 29.700 0.066 0.000 0.754 89 E HN 0.456 nan 8.360 nan 0.000 0.508 90 D N -0.403 120.092 120.400 0.159 0.000 2.349 90 D HA -0.011 4.629 4.640 0.000 0.000 0.215 90 D C -0.084 176.377 176.300 0.269 0.000 1.016 90 D CA 0.391 54.538 54.000 0.246 0.000 0.870 90 D CB 0.127 41.048 40.800 0.201 0.000 0.917 90 D HN 0.042 nan 8.370 nan 0.000 0.524 91 T N 1.624 116.284 114.554 0.178 0.000 2.761 91 T HA 0.429 4.779 4.350 0.000 0.000 0.287 91 T C 0.232 174.983 174.700 0.086 0.000 0.931 91 T CA -0.010 62.179 62.100 0.148 0.000 1.164 91 T CB 0.807 69.749 68.868 0.123 0.000 0.876 91 T HN 0.127 nan 8.240 nan 0.000 0.534 92 A N 3.465 126.292 122.820 0.011 0.000 2.552 92 A HA 0.693 5.013 4.320 0.000 0.000 0.308 92 A C -1.538 175.854 177.584 -0.321 0.000 1.114 92 A CA -0.711 51.220 52.037 -0.177 0.000 0.610 92 A CB 0.829 19.649 19.000 -0.299 0.000 1.402 92 A HN 0.512 nan 8.150 nan 0.000 0.563 93 V N 0.795 120.459 119.914 -0.417 0.000 2.409 93 V HA 0.520 4.640 4.120 0.000 0.000 0.291 93 V C -1.528 174.216 176.094 -0.584 0.000 1.020 93 V CA -0.262 61.793 62.300 -0.407 0.000 0.848 93 V CB 0.889 32.521 31.823 -0.318 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.430 94 Y N 4.308 124.555 120.300 -0.089 0.000 2.328 94 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 94 Y C -0.273 175.621 175.900 -0.010 0.000 1.008 94 Y CA -0.621 57.520 58.100 0.067 0.000 1.129 94 Y CB 1.067 39.641 38.460 0.191 0.000 1.185 94 Y HN 0.525 nan 8.280 nan 0.000 0.476 95 Y N 1.498 122.001 120.300 0.339 0.000 2.457 95 Y HA 0.562 5.112 4.550 -0.000 0.000 0.333 95 Y C -0.032 175.805 175.900 -0.105 0.000 1.119 95 Y CA -1.415 56.812 58.100 0.211 0.000 1.143 95 Y CB 1.529 40.248 38.460 0.433 0.000 1.230 95 Y HN 0.677 nan 8.280 nan 0.000 0.469 96 c N 0.914 119.394 118.600 -0.198 0.000 2.344 96 c HA 0.972 5.542 4.570 0.000 0.000 0.326 96 c C -0.150 173.670 174.090 -0.449 0.000 1.201 96 c CA -0.862 55.000 56.329 -0.779 0.000 1.410 96 c CB -0.643 41.138 42.510 -1.215 0.000 2.070 96 c HN 0.951 nan 8.230 nan 0.000 0.445 97 A N 4.315 126.780 122.820 -0.592 0.000 2.337 97 A HA 0.919 5.239 4.320 0.000 0.000 0.331 97 A C -0.260 177.007 177.584 -0.529 0.000 1.137 97 A CA -0.697 50.907 52.037 -0.722 0.000 0.807 97 A CB 1.040 19.196 19.000 -1.407 0.000 1.250 97 A HN 1.032 nan 8.150 nan 0.000 0.468 98 R N 1.200 121.478 120.500 -0.371 0.000 2.514 98 R HA 0.563 4.903 4.340 0.000 0.000 0.301 98 R C -0.487 175.698 176.300 -0.190 0.000 0.962 98 R CA -0.149 55.813 56.100 -0.230 0.000 0.882 98 R CB 1.632 31.833 30.300 -0.165 0.000 1.143 98 R HN 0.874 nan 8.270 nan 0.000 0.452 99 G N 4.151 112.868 108.800 -0.139 0.000 2.422 99 G HA2 0.326 4.286 3.960 0.000 0.000 0.317 99 G HA3 0.326 4.286 3.960 0.000 0.000 0.317 99 G C -0.274 174.705 174.900 0.132 0.000 1.210 99 G CA -0.740 44.337 45.100 -0.039 0.000 0.930 99 G HN 0.608 nan 8.290 nan 0.000 0.468 100 F N 3.061 123.027 119.950 0.025 0.000 2.625 100 F HA 0.520 5.047 4.527 0.000 0.000 0.373 100 F C 0.882 176.725 175.800 0.071 0.000 1.158 100 F CA -1.513 56.520 58.000 0.056 0.000 1.354 100 F CB -1.058 37.994 39.000 0.086 0.000 1.692 100 F HN 0.401 nan 8.300 nan 0.000 0.634 101 L N -2.328 118.894 121.223 -0.002 0.000 5.454 101 L HA -0.285 4.055 4.340 0.000 0.000 0.053 101 L C -0.859 175.739 176.870 -0.454 0.000 3.428 101 L CA 0.780 55.553 54.840 -0.111 0.000 1.150 101 L CB -2.107 39.894 42.059 -0.096 0.000 3.215 101 L HN 0.147 nan 8.230 nan 0.000 1.090 102 P HA -0.086 nan 4.420 nan 0.000 0.225 102 P C -0.109 176.606 177.300 -0.976 0.000 1.156 102 P CA 1.455 63.869 63.100 -1.144 0.000 0.787 102 P CB -0.056 30.701 31.700 -1.572 0.000 0.802 103 W N -0.302 120.889 121.300 -0.181 0.000 2.496 103 W HA 0.463 5.123 4.660 0.000 0.000 0.327 103 W C -0.201 176.453 176.519 0.224 0.000 1.086 103 W CA -1.225 56.139 57.345 0.032 0.000 1.222 103 W CB 0.075 29.442 29.460 -0.155 0.000 1.304 103 W HN -0.288 nan 8.180 nan 0.000 0.547 104 F N 2.776 122.846 119.950 0.201 0.000 2.619 104 F HA 0.317 4.844 4.527 0.000 0.000 0.350 104 F C 1.250 177.194 175.800 0.241 0.000 1.259 104 F CA -1.062 56.957 58.000 0.033 0.000 1.204 104 F CB -0.615 38.318 39.000 -0.112 0.000 1.556 104 F HN 0.649 nan 8.300 nan 0.000 0.650 105 A N 1.194 124.257 122.820 0.404 0.000 1.854 105 A HA -0.048 4.272 4.320 0.000 0.000 0.214 105 A C 0.704 178.454 177.584 0.277 0.000 1.192 105 A CA 1.037 53.300 52.037 0.377 0.000 0.611 105 A CB -0.143 19.033 19.000 0.294 0.000 0.832 105 A HN 0.434 nan 8.150 nan 0.000 0.442 106 D N -1.786 118.694 120.400 0.134 0.000 2.502 106 D HA 0.417 5.057 4.640 0.000 0.000 0.249 106 D C -1.445 174.926 176.300 0.119 0.000 1.092 106 D CA -0.227 53.873 54.000 0.168 0.000 0.839 106 D CB 1.089 41.919 40.800 0.049 0.000 1.264 106 D HN 0.355 nan 8.370 nan 0.000 0.511 107 W N 0.844 122.178 121.300 0.057 0.000 2.576 107 W HA 0.552 5.212 4.660 0.000 0.000 0.360 107 W C 0.874 177.436 176.519 0.073 0.000 1.109 107 W CA -0.649 56.734 57.345 0.063 0.000 1.237 107 W CB 0.880 30.366 29.460 0.043 0.000 1.369 107 W HN 0.271 nan 8.180 nan 0.000 0.609 108 G N 0.635 109.631 108.800 0.327 0.000 2.502 108 G HA2 0.261 4.221 3.960 0.000 0.000 0.305 108 G HA3 0.261 4.221 3.960 0.000 0.000 0.305 108 G C 0.549 175.651 174.900 0.336 0.000 1.190 108 G CA -0.469 44.765 45.100 0.223 0.000 0.933 108 G HN 0.509 nan 8.290 nan 0.000 0.503 109 Q N -0.005 119.927 119.800 0.220 0.000 2.369 109 Q HA 0.202 4.542 4.340 0.000 0.000 0.206 109 Q C 0.851 176.964 176.000 0.187 0.000 0.963 109 Q CA 1.140 57.073 55.803 0.217 0.000 0.894 109 Q CB -0.397 28.414 28.738 0.122 0.000 0.965 109 Q HN 1.829 nan 8.270 nan 0.000 0.475 110 G N -0.062 108.793 108.800 0.091 0.000 2.663 110 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 110 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 110 G C -0.971 173.877 174.900 -0.088 0.000 1.246 110 G CA -0.263 44.707 45.100 -0.218 0.000 0.795 110 G HN 0.238 nan 8.290 nan 0.000 0.627 111 T N 0.724 115.248 114.554 -0.049 0.000 2.841 111 T HA 0.602 4.952 4.350 0.000 0.000 0.283 111 T C 0.072 174.803 174.700 0.052 0.000 1.000 111 T CA -0.456 61.680 62.100 0.060 0.000 0.977 111 T CB 1.683 70.654 68.868 0.171 0.000 0.979 111 T HN 0.860 nan 8.240 nan 0.000 0.446 112 L N 4.394 125.646 121.223 0.049 0.000 2.272 112 L HA 0.559 4.899 4.340 0.000 0.000 0.284 112 L C -0.780 176.157 176.870 0.112 0.000 1.045 112 L CA -0.571 54.297 54.840 0.047 0.000 0.842 112 L CB 0.392 42.459 42.059 0.014 0.000 1.224 112 L HN 0.385 nan 8.230 nan 0.000 0.430 113 V N 4.067 124.094 119.914 0.188 0.000 2.368 113 V HA 0.262 4.382 4.120 0.000 0.000 0.266 113 V C 0.169 176.371 176.094 0.180 0.000 1.045 113 V CA -0.184 62.248 62.300 0.220 0.000 0.899 113 V CB 1.313 33.355 31.823 0.366 0.000 1.006 113 V HN 0.795 nan 8.190 nan 0.000 0.470 114 T N 4.058 118.702 114.554 0.150 0.000 2.788 114 T HA 0.518 4.868 4.350 0.000 0.000 0.296 114 T C -0.369 174.435 174.700 0.173 0.000 1.009 114 T CA -0.557 61.637 62.100 0.157 0.000 0.949 114 T CB 1.282 70.236 68.868 0.143 0.000 0.946 114 T HN 0.226 nan 8.240 nan 0.000 0.453 115 V N 3.165 123.176 119.914 0.162 0.000 2.364 115 V HA 0.733 4.853 4.120 0.000 0.000 0.272 115 V C 0.254 176.431 176.094 0.139 0.000 1.036 115 V CA -0.328 62.055 62.300 0.139 0.000 0.880 115 V CB 0.836 32.726 31.823 0.112 0.000 0.991 115 V HN 1.006 nan 8.190 nan 0.000 0.460 116 S N 2.713 118.497 115.700 0.141 0.000 2.547 116 S HA 0.407 4.877 4.470 0.000 0.000 0.270 116 S C 0.579 175.176 174.600 -0.006 0.000 1.150 116 S CA 0.125 58.376 58.200 0.085 0.000 0.850 116 S CB 2.167 65.497 63.200 0.216 0.000 1.118 116 S HN 0.910 nan 8.310 nan 0.000 0.461 117 S N 2.059 117.705 115.700 -0.090 0.000 2.535 117 S HA 0.492 4.962 4.470 0.000 0.000 0.214 117 S C 0.870 175.344 174.600 -0.210 0.000 0.980 117 S CA 0.264 58.400 58.200 -0.106 0.000 0.907 117 S CB -0.085 63.070 63.200 -0.074 0.000 0.790 117 S HN 1.148 nan 8.310 nan 0.000 0.510 118 A N 1.655 124.233 122.820 -0.403 0.000 2.466 118 A HA 0.606 4.926 4.320 0.000 0.000 0.238 118 A C 0.393 177.605 177.584 -0.620 0.000 1.074 118 A CA -0.206 51.470 52.037 -0.602 0.000 0.774 118 A CB 0.170 18.585 19.000 -0.975 0.000 1.015 118 A HN 0.407 nan 8.150 nan 0.000 0.498 119 S N -0.380 115.096 115.700 -0.374 0.000 2.621 119 S HA 0.475 4.945 4.470 0.000 0.000 0.302 119 S C 0.038 174.642 174.600 0.007 0.000 1.093 119 S CA -0.519 57.597 58.200 -0.140 0.000 1.017 119 S CB 1.395 64.563 63.200 -0.053 0.000 1.077 119 S HN 0.749 nan 8.310 nan 0.000 0.517 120 T N 3.657 118.323 114.554 0.186 0.000 2.704 120 T HA 0.027 4.377 4.350 0.000 0.000 0.271 120 T C -0.200 174.641 174.700 0.235 0.000 1.000 120 T CA 0.802 63.090 62.100 0.312 0.000 1.216 120 T CB -0.583 68.439 68.868 0.256 0.000 0.961 120 T HN 0.339 nan 8.240 nan 0.000 0.515 121 K N 2.548 123.115 120.400 0.278 0.000 2.463 121 K HA 0.483 4.803 4.320 0.000 0.000 0.255 121 K C 0.661 177.339 176.600 0.130 0.000 0.942 121 K CA -0.831 55.558 56.287 0.170 0.000 0.814 121 K CB 2.178 34.743 32.500 0.109 0.000 1.122 121 K HN 0.633 nan 8.250 nan 0.000 0.425 122 G N 3.492 112.363 108.800 0.118 0.000 2.544 122 G HA2 0.186 4.146 3.960 0.000 0.000 0.242 122 G HA3 0.186 4.146 3.960 0.000 0.000 0.242 122 G C -2.175 172.707 174.900 -0.030 0.000 1.247 122 G CA -0.674 44.463 45.100 0.062 0.000 0.840 122 G HN 0.312 nan 8.290 nan 0.000 0.578 123 P HA 0.276 nan 4.420 nan 0.000 0.278 123 P C -0.649 176.585 177.300 -0.110 0.000 1.258 123 P CA -0.468 62.598 63.100 -0.057 0.000 0.811 123 P CB 1.519 33.151 31.700 -0.113 0.000 1.063 124 S N 0.274 115.871 115.700 -0.171 0.000 2.433 124 S HA 0.346 4.816 4.470 0.000 0.000 0.310 124 S C 0.043 174.200 174.600 -0.739 0.000 1.097 124 S CA -0.634 57.326 58.200 -0.399 0.000 1.103 124 S CB 0.716 63.714 63.200 -0.337 0.000 0.992 124 S HN 0.186 nan 8.310 nan 0.000 0.469 125 V N 4.587 124.107 119.914 -0.656 0.000 2.509 125 V HA 0.562 4.682 4.120 0.000 0.000 0.284 125 V C -0.847 174.834 176.094 -0.687 0.000 1.047 125 V CA -0.316 61.661 62.300 -0.539 0.000 0.952 125 V CB 0.463 32.133 31.823 -0.255 0.000 0.988 125 V HN 0.717 nan 8.190 nan 0.000 0.469 126 F N 4.802 124.774 119.950 0.037 0.000 2.576 126 F HA 0.618 5.145 4.527 -0.000 0.000 0.313 126 F C -2.364 173.473 175.800 0.061 0.000 1.078 126 F CA -2.768 55.258 58.000 0.044 0.000 0.921 126 F CB 2.136 41.162 39.000 0.044 0.000 1.232 126 F HN 0.279 nan 8.300 nan 0.000 0.459 127 P HA 0.323 nan 4.420 nan 0.000 0.278 127 P C -0.707 176.703 177.300 0.184 0.000 1.238 127 P CA -0.239 62.982 63.100 0.201 0.000 0.794 127 P CB 1.696 33.495 31.700 0.165 0.000 0.955 128 L N 1.559 122.891 121.223 0.183 0.000 2.825 128 L HA 0.370 4.710 4.340 0.000 0.000 0.236 128 L C 0.838 177.772 176.870 0.106 0.000 1.301 128 L CA -0.757 54.166 54.840 0.138 0.000 0.977 128 L CB 0.273 42.423 42.059 0.152 0.000 1.300 128 L HN 0.378 nan 8.230 nan 0.000 0.486 129 A N 2.344 125.221 122.820 0.094 0.000 2.531 129 A HA 0.353 4.673 4.320 0.000 0.000 0.236 129 A C -2.019 175.588 177.584 0.040 0.000 1.062 129 A CA -0.633 51.447 52.037 0.071 0.000 0.760 129 A CB -0.421 18.621 19.000 0.070 0.000 0.995 129 A HN 0.281 nan 8.150 nan 0.000 0.501 130 P HA 0.201 nan 4.420 nan 0.000 0.271 130 P C -0.792 176.515 177.300 0.012 0.000 1.216 130 P CA -0.039 63.063 63.100 0.003 0.000 0.771 130 P CB 0.972 32.663 31.700 -0.015 0.000 0.864 131 S N 1.503 117.207 115.700 0.007 0.000 2.718 131 S HA 0.554 5.024 4.470 0.000 0.000 0.294 131 S C -0.542 174.061 174.600 0.005 0.000 1.157 131 S CA -0.495 57.710 58.200 0.009 0.000 1.121 131 S CB 0.377 63.583 63.200 0.009 0.000 1.015 131 S HN 0.760 nan 8.310 nan 0.000 0.479 132 S N 2.785 118.489 115.700 0.006 0.000 2.858 132 S HA 0.217 4.687 4.470 0.000 0.000 0.286 132 S C -2.142 172.461 174.600 0.006 0.000 0.807 132 S CA -1.068 57.135 58.200 0.005 0.000 0.800 132 S CB 0.255 63.456 63.200 0.001 0.000 1.005 132 S HN 0.475 nan 8.310 nan 0.000 0.520 133 K N 2.894 123.298 120.400 0.007 0.000 2.679 133 K HA 0.539 4.859 4.320 0.000 0.000 0.188 133 K C -0.292 176.311 176.600 0.006 0.000 1.055 133 K CA -0.354 55.937 56.287 0.008 0.000 1.006 133 K CB 1.267 33.773 32.500 0.009 0.000 1.317 133 K HN 0.814 nan 8.250 nan 0.000 0.584 134 S N -1.078 114.625 115.700 0.005 0.000 2.810 134 S HA 0.420 4.890 4.470 0.000 0.000 0.315 134 S C 0.516 175.119 174.600 0.004 0.000 1.138 134 S CA -0.666 57.536 58.200 0.004 0.000 0.889 134 S CB 1.747 64.948 63.200 0.002 0.000 1.236 134 S HN 0.089 nan 8.310 nan 0.000 0.548 135 T N 0.758 115.313 114.554 0.003 0.000 3.003 135 T HA 0.214 4.564 4.350 0.000 0.000 0.261 135 T C 1.726 176.427 174.700 0.002 0.000 1.003 135 T CA 0.528 62.629 62.100 0.003 0.000 0.917 135 T CB -0.141 68.729 68.868 0.003 0.000 1.084 135 T HN 0.710 nan 8.240 nan 0.000 0.522 136 S N 0.521 116.222 115.700 0.001 0.000 2.406 136 S HA 0.243 4.713 4.470 0.000 0.000 0.224 136 S C 1.327 175.927 174.600 -0.001 0.000 1.030 136 S CA 0.062 58.262 58.200 0.000 0.000 0.958 136 S CB -0.243 62.957 63.200 0.000 0.000 0.811 136 S HN 0.383 nan 8.310 nan 0.000 0.489 137 G N -0.465 108.334 108.800 -0.001 0.000 2.367 137 G HA2 0.542 4.502 3.960 0.000 0.000 0.314 137 G HA3 0.542 4.502 3.960 0.000 0.000 0.314 137 G C 0.550 175.448 174.900 -0.004 0.000 1.130 137 G CA -0.296 44.802 45.100 -0.003 0.000 0.864 137 G HN 0.389 nan 8.290 nan 0.000 0.486 138 G N 0.159 108.955 108.800 -0.006 0.000 2.724 138 G HA2 0.249 4.209 3.960 0.000 0.000 0.205 138 G HA3 0.249 4.209 3.960 0.000 0.000 0.205 138 G C 0.832 175.725 174.900 -0.012 0.000 1.112 138 G CA 0.766 45.863 45.100 -0.006 0.000 0.793 138 G HN 0.893 nan 8.290 nan 0.000 0.526 139 T N -0.415 114.128 114.554 -0.019 0.000 2.909 139 T HA 0.702 5.052 4.350 0.000 0.000 0.286 139 T C -0.334 174.342 174.700 -0.040 0.000 1.002 139 T CA -0.253 61.827 62.100 -0.034 0.000 1.074 139 T CB 2.286 71.133 68.868 -0.035 0.000 0.984 139 T HN 0.480 nan 8.240 nan 0.000 0.495 140 A N 1.334 124.115 122.820 -0.066 0.000 2.343 140 A HA 0.800 5.120 4.320 0.000 0.000 0.308 140 A C -0.068 177.450 177.584 -0.110 0.000 1.092 140 A CA -1.025 50.969 52.037 -0.071 0.000 0.751 140 A CB 0.964 19.923 19.000 -0.069 0.000 1.203 140 A HN 1.318 nan 8.150 nan 0.000 0.452 141 A N 2.346 125.119 122.820 -0.079 0.000 2.260 141 A HA 0.705 5.025 4.320 0.000 0.000 0.308 141 A C -0.373 177.159 177.584 -0.087 0.000 1.254 141 A CA -0.273 51.712 52.037 -0.087 0.000 0.874 141 A CB -0.199 18.782 19.000 -0.032 0.000 1.153 141 A HN 1.877 nan 8.150 nan 0.000 0.527 142 L N 0.459 121.593 121.223 -0.149 0.000 2.403 142 L HA 1.100 5.440 4.340 0.000 0.000 0.253 142 L C 0.093 176.904 176.870 -0.099 0.000 1.045 142 L CA 0.011 54.793 54.840 -0.098 0.000 0.845 142 L CB 1.376 43.353 42.059 -0.137 0.000 1.447 142 L HN 1.226 nan 8.230 nan 0.000 0.411 143 G N -1.349 107.534 108.800 0.138 0.000 2.364 143 G HA2 0.518 4.478 3.960 0.000 0.000 0.286 143 G HA3 0.518 4.478 3.960 0.000 0.000 0.286 143 G C -1.878 173.361 174.900 0.566 0.000 1.241 143 G CA -0.062 45.305 45.100 0.445 0.000 0.887 143 G HN 0.865 nan 8.290 nan 0.000 0.484 144 c N -0.875 118.027 118.600 0.503 0.000 2.802 144 c HA 0.766 5.336 4.570 0.000 0.000 0.307 144 c C -0.713 173.504 174.090 0.211 0.000 1.222 144 c CA -0.499 55.980 56.329 0.251 0.000 1.580 144 c CB 1.327 43.865 42.510 0.046 0.000 2.119 144 c HN 0.754 nan 8.230 nan 0.000 0.479 145 L N 3.191 124.521 121.223 0.178 0.000 2.435 145 L HA 0.496 4.836 4.340 0.000 0.000 0.253 145 L C -0.427 176.517 176.870 0.122 0.000 1.087 145 L CA 0.069 55.023 54.840 0.190 0.000 0.950 145 L CB 0.482 42.701 42.059 0.266 0.000 1.304 145 L HN 0.536 nan 8.230 nan 0.000 0.453 146 V N 4.349 124.319 119.914 0.093 0.000 2.425 146 V HA 0.178 4.298 4.120 0.000 0.000 0.276 146 V C 0.534 176.731 176.094 0.173 0.000 1.017 146 V CA 0.066 62.397 62.300 0.051 0.000 1.062 146 V CB 0.135 31.979 31.823 0.036 0.000 0.997 146 V HN 0.660 nan 8.190 nan 0.000 0.476 147 K N 3.306 123.772 120.400 0.111 0.000 2.385 147 K HA 0.346 4.666 4.320 0.000 0.000 0.248 147 K C -0.678 176.017 176.600 0.158 0.000 0.955 147 K CA -0.733 55.661 56.287 0.178 0.000 0.816 147 K CB 1.406 34.056 32.500 0.251 0.000 1.250 147 K HN 0.705 nan 8.250 nan 0.000 0.434 148 D N 2.323 122.794 120.400 0.118 0.000 2.812 148 D HA -0.229 4.411 4.640 0.000 0.000 0.237 148 D C -0.994 175.374 176.300 0.113 0.000 1.162 148 D CA 1.253 55.295 54.000 0.071 0.000 0.740 148 D CB -1.276 39.572 40.800 0.080 0.000 1.000 148 D HN 0.469 nan 8.370 nan 0.000 0.416 149 Y N -1.211 119.114 120.300 0.042 0.000 2.630 149 Y HA 0.824 5.374 4.550 0.000 0.000 0.337 149 Y C -0.992 175.034 175.900 0.209 0.000 1.051 149 Y CA -1.794 56.288 58.100 -0.031 0.000 1.121 149 Y CB 1.612 39.913 38.460 -0.265 0.000 1.299 149 Y HN -0.026 nan 8.280 nan 0.000 0.498 150 F N 2.352 122.454 119.950 0.254 0.000 2.686 150 F HA 0.517 5.044 4.527 0.000 0.000 0.315 150 F C -3.102 172.970 175.800 0.453 0.000 1.088 150 F CA -1.689 56.535 58.000 0.372 0.000 1.034 150 F CB 1.814 40.906 39.000 0.152 0.000 1.280 150 F HN 0.495 nan 8.300 nan 0.000 0.463 151 P HA 0.265 nan 4.420 nan 0.000 0.332 151 P C -0.926 176.444 177.300 0.117 0.000 1.298 151 P CA -0.168 62.710 63.100 -0.370 0.000 0.755 151 P CB 1.190 32.597 31.700 -0.489 0.000 1.465 152 E N 0.122 120.210 120.200 -0.187 0.000 2.392 152 E HA 0.277 4.627 4.350 0.000 0.000 0.259 152 E C -1.739 174.840 176.600 -0.036 0.000 1.108 152 E CA -0.846 55.462 56.400 -0.153 0.000 0.916 152 E CB -0.027 29.424 29.700 -0.416 0.000 0.989 152 E HN 0.456 nan 8.360 nan 0.000 0.432 153 P HA 0.394 nan 4.420 nan 0.000 0.294 153 P C -1.257 176.018 177.300 -0.041 0.000 1.297 153 P CA -0.703 62.392 63.100 -0.007 0.000 1.025 153 P CB 1.710 33.382 31.700 -0.046 0.000 1.457 154 V N 0.702 120.533 119.914 -0.139 0.000 2.444 154 V HA 0.367 4.487 4.120 0.000 0.000 0.294 154 V C 0.119 176.139 176.094 -0.124 0.000 1.022 154 V CA -0.284 61.871 62.300 -0.241 0.000 0.850 154 V CB 1.639 33.087 31.823 -0.626 0.000 0.992 154 V HN 0.781 nan 8.190 nan 0.000 0.426 155 T N 3.243 117.737 114.554 -0.100 0.000 2.845 155 T HA 0.745 5.095 4.350 0.000 0.000 0.288 155 T C -0.580 174.073 174.700 -0.079 0.000 0.980 155 T CA -0.645 61.415 62.100 -0.067 0.000 1.071 155 T CB 1.523 70.356 68.868 -0.058 0.000 0.941 155 T HN 0.324 nan 8.240 nan 0.000 0.487 156 V N 3.071 122.952 119.914 -0.054 0.000 2.525 156 V HA 0.671 4.791 4.120 0.000 0.000 0.299 156 V C -0.086 175.970 176.094 -0.063 0.000 1.034 156 V CA -0.860 61.388 62.300 -0.087 0.000 0.863 156 V CB 1.696 33.487 31.823 -0.053 0.000 0.999 156 V HN 1.241 nan 8.190 nan 0.000 0.423 157 S N 2.658 118.277 115.700 -0.135 0.000 2.599 157 S HA 0.828 5.298 4.470 0.000 0.000 0.294 157 S C -1.588 172.906 174.600 -0.177 0.000 1.094 157 S CA -0.806 57.363 58.200 -0.052 0.000 0.931 157 S CB 1.834 65.023 63.200 -0.019 0.000 1.093 157 S HN 0.516 nan 8.310 nan 0.000 0.488 158 W N 1.150 122.465 121.300 0.025 0.000 2.529 158 W HA 0.539 5.199 4.660 -0.000 0.000 0.321 158 W C 0.299 176.847 176.519 0.047 0.000 1.047 158 W CA -0.339 57.035 57.345 0.050 0.000 1.216 158 W CB 0.716 30.218 29.460 0.070 0.000 1.357 158 W HN 0.809 nan 8.180 nan 0.000 0.489 159 N N 2.079 120.923 118.700 0.241 0.000 2.701 159 N HA -0.247 4.493 4.740 0.000 0.000 0.250 159 N C 0.003 175.561 175.510 0.080 0.000 1.046 159 N CA 1.808 54.944 53.050 0.143 0.000 0.733 159 N CB -1.414 37.169 38.487 0.160 0.000 0.973 159 N HN 0.574 nan 8.380 nan 0.000 0.541 160 S N -2.799 112.929 115.700 0.046 0.000 3.682 160 S HA -0.141 4.329 4.470 0.000 0.000 0.354 160 S C 1.310 175.932 174.600 0.038 0.000 1.034 160 S CA 1.737 59.949 58.200 0.021 0.000 1.084 160 S CB -1.690 61.515 63.200 0.007 0.000 0.903 160 S HN 1.424 nan 8.310 nan 0.000 0.470 161 G N -0.184 108.657 108.800 0.068 0.000 2.205 161 G HA2 -0.170 3.790 3.960 0.000 0.000 0.261 161 G HA3 -0.170 3.790 3.960 0.000 0.000 0.261 161 G C 0.905 175.846 174.900 0.068 0.000 0.980 161 G CA 0.874 46.014 45.100 0.066 0.000 0.632 161 G HN 1.847 nan 8.290 nan 0.000 0.533 162 A N -1.073 121.791 122.820 0.074 0.000 2.121 162 A HA 0.561 4.881 4.320 0.000 0.000 0.218 162 A C 1.022 178.654 177.584 0.080 0.000 1.154 162 A CA 1.588 53.661 52.037 0.061 0.000 0.679 162 A CB 0.080 19.109 19.000 0.049 0.000 0.795 162 A HN 1.173 nan 8.150 nan 0.000 0.458 163 L N -0.228 121.071 121.223 0.127 0.000 2.349 163 L HA 0.519 4.859 4.340 0.000 0.000 0.278 163 L C 0.871 177.802 176.870 0.103 0.000 0.996 163 L CA 0.792 55.708 54.840 0.126 0.000 0.825 163 L CB 2.060 44.244 42.059 0.208 0.000 1.243 163 L HN 0.289 nan 8.230 nan 0.000 0.412 164 T N -1.503 113.071 114.554 0.033 0.000 3.236 164 T HA 0.174 4.524 4.350 0.000 0.000 0.265 164 T C 0.737 175.400 174.700 -0.061 0.000 0.912 164 T CA 0.205 62.307 62.100 0.004 0.000 0.946 164 T CB -0.098 68.774 68.868 0.007 0.000 1.241 164 T HN 0.378 nan 8.240 nan 0.000 0.513 165 S N 0.682 116.346 115.700 -0.061 0.000 2.549 165 S HA 0.460 4.930 4.470 0.000 0.000 0.283 165 S C 1.662 176.175 174.600 -0.147 0.000 1.320 165 S CA 0.975 59.119 58.200 -0.092 0.000 1.058 165 S CB -0.124 63.040 63.200 -0.060 0.000 0.882 165 S HN 1.444 nan 8.310 nan 0.000 0.498 166 G N 2.706 111.385 108.800 -0.203 0.000 2.245 166 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 166 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 166 G C 0.271 174.954 174.900 -0.362 0.000 0.985 166 G CA 0.316 45.263 45.100 -0.255 0.000 0.625 166 G HN 0.884 nan 8.290 nan 0.000 0.536 167 V N 1.422 121.135 119.914 -0.335 0.000 2.963 167 V HA 0.477 4.597 4.120 0.000 0.000 0.306 167 V C 0.486 176.344 176.094 -0.394 0.000 1.077 167 V CA 0.017 62.136 62.300 -0.301 0.000 1.124 167 V CB 1.330 33.072 31.823 -0.134 0.000 0.987 167 V HN 0.396 nan 8.190 nan 0.000 0.487 168 H N 1.323 120.318 119.070 -0.125 0.000 3.162 168 H HA 0.285 4.841 4.556 0.000 0.000 0.309 168 H C -0.678 174.509 175.328 -0.235 0.000 1.156 168 H CA -0.464 55.427 56.048 -0.261 0.000 1.586 168 H CB 1.583 31.105 29.762 -0.399 0.000 1.740 168 H HN 0.618 nan 8.280 nan 0.000 0.525 169 T N 5.277 119.823 114.554 -0.012 0.000 2.832 169 T HA 0.254 4.604 4.350 0.000 0.000 0.313 169 T C 0.659 175.371 174.700 0.021 0.000 1.035 169 T CA -0.451 61.707 62.100 0.096 0.000 0.950 169 T CB -0.318 68.629 68.868 0.132 0.000 0.984 169 T HN 0.130 nan 8.240 nan 0.000 0.486 170 F N 3.166 123.186 119.950 0.117 0.000 2.532 170 F HA 0.303 4.830 4.527 0.000 0.000 0.323 170 F C -1.602 174.245 175.800 0.077 0.000 1.234 170 F CA -2.040 56.008 58.000 0.079 0.000 1.323 170 F CB -0.466 38.571 39.000 0.061 0.000 1.183 170 F HN 0.300 nan 8.300 nan 0.000 0.589 171 P HA 0.253 nan 4.420 nan 0.000 0.276 171 P C -1.054 176.347 177.300 0.169 0.000 1.230 171 P CA -0.347 62.850 63.100 0.162 0.000 0.776 171 P CB 0.665 32.441 31.700 0.126 0.000 0.888 172 A N 3.098 126.001 122.820 0.138 0.000 2.445 172 A HA 0.409 4.729 4.320 0.000 0.000 0.242 172 A C 0.336 178.002 177.584 0.136 0.000 1.075 172 A CA -0.175 51.948 52.037 0.145 0.000 0.777 172 A CB -0.212 18.854 19.000 0.111 0.000 1.013 172 A HN 0.484 nan 8.150 nan 0.000 0.493 173 V N 0.842 120.838 119.914 0.138 0.000 2.732 173 V HA 0.711 4.831 4.120 0.000 0.000 0.310 173 V C -0.267 175.923 176.094 0.159 0.000 1.053 173 V CA -1.037 61.338 62.300 0.125 0.000 0.957 173 V CB 1.402 33.265 31.823 0.068 0.000 1.018 173 V HN 0.891 nan 8.190 nan 0.000 0.452 174 L N 4.365 125.661 121.223 0.121 0.000 2.259 174 L HA 0.475 4.815 4.340 0.000 0.000 0.288 174 L C 0.410 177.239 176.870 -0.068 0.000 1.051 174 L CA 0.256 55.076 54.840 -0.033 0.000 0.824 174 L CB 0.577 42.619 42.059 -0.029 0.000 1.206 174 L HN 0.904 nan 8.230 nan 0.000 0.429 175 Q N 2.210 121.949 119.800 -0.102 0.000 2.454 175 Q HA 0.134 4.474 4.340 0.000 0.000 0.247 175 Q C 1.355 177.311 176.000 -0.073 0.000 1.028 175 Q CA 0.406 56.169 55.803 -0.067 0.000 0.910 175 Q CB 0.485 29.187 28.738 -0.060 0.000 1.276 175 Q HN 0.837 nan 8.270 nan 0.000 0.489 176 S N 0.237 115.909 115.700 -0.047 0.000 2.383 176 S HA -0.230 4.240 4.470 0.000 0.000 0.229 176 S C 1.894 176.460 174.600 -0.056 0.000 1.030 176 S CA 1.528 59.702 58.200 -0.042 0.000 1.002 176 S CB -0.613 62.570 63.200 -0.029 0.000 0.829 176 S HN 0.735 nan 8.310 nan 0.000 0.467 177 S N 1.077 116.740 115.700 -0.060 0.000 2.493 177 S HA 0.205 4.675 4.470 0.000 0.000 0.243 177 S C 1.832 176.370 174.600 -0.103 0.000 0.991 177 S CA 1.016 59.174 58.200 -0.069 0.000 0.957 177 S CB -1.214 61.952 63.200 -0.057 0.000 0.756 177 S HN 1.612 nan 8.310 nan 0.000 0.521 178 G N 0.360 109.088 108.800 -0.120 0.000 2.225 178 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 178 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 178 G C -0.022 174.757 174.900 -0.202 0.000 0.988 178 G CA 0.300 45.307 45.100 -0.155 0.000 0.625 178 G HN 0.548 nan 8.290 nan 0.000 0.527 179 L N 0.223 121.340 121.223 -0.176 0.000 2.379 179 L HA 0.628 4.968 4.340 0.000 0.000 0.269 179 L C 0.860 177.558 176.870 -0.287 0.000 1.084 179 L CA -1.329 53.423 54.840 -0.146 0.000 0.802 179 L CB 0.634 42.654 42.059 -0.066 0.000 1.175 179 L HN 0.089 nan 8.230 nan 0.000 0.448 180 Y N 0.581 120.728 120.300 -0.255 0.000 2.295 180 Y HA 0.426 4.976 4.550 0.000 0.000 0.331 180 Y C 0.596 176.091 175.900 -0.675 0.000 1.311 180 Y CA -0.144 57.599 58.100 -0.595 0.000 1.430 180 Y CB 1.474 39.285 38.460 -1.082 0.000 1.339 180 Y HN 0.479 nan 8.280 nan 0.000 0.552 181 S N 1.876 117.428 115.700 -0.246 0.000 2.579 181 S HA 0.636 5.106 4.470 0.000 0.000 0.290 181 S C -1.828 172.863 174.600 0.152 0.000 1.123 181 S CA -0.836 57.373 58.200 0.014 0.000 0.894 181 S CB 0.246 63.473 63.200 0.045 0.000 1.095 181 S HN 0.789 nan 8.310 nan 0.000 0.450 182 L N 2.292 123.679 121.223 0.274 0.000 2.409 182 L HA 1.018 5.358 4.340 0.000 0.000 0.255 182 L C -1.160 175.842 176.870 0.220 0.000 1.027 182 L CA -0.659 54.327 54.840 0.243 0.000 0.834 182 L CB 2.066 44.300 42.059 0.292 0.000 1.426 182 L HN 0.707 nan 8.230 nan 0.000 0.411 183 S N 0.504 116.342 115.700 0.229 0.000 2.542 183 S HA 0.744 5.214 4.470 0.000 0.000 0.293 183 S C -0.737 174.108 174.600 0.408 0.000 1.089 183 S CA -0.687 57.659 58.200 0.243 0.000 0.961 183 S CB 1.674 64.943 63.200 0.116 0.000 1.062 183 S HN 0.762 nan 8.310 nan 0.000 0.483 184 S N 0.968 116.905 115.700 0.396 0.000 2.532 184 S HA 0.769 5.239 4.470 0.000 0.000 0.299 184 S C -0.695 174.202 174.600 0.495 0.000 1.105 184 S CA -0.558 57.930 58.200 0.480 0.000 1.018 184 S CB 0.626 64.115 63.200 0.482 0.000 1.021 184 S HN 1.385 nan 8.310 nan 0.000 0.483 185 V N 2.071 122.205 119.914 0.366 0.000 3.040 185 V HA 0.983 5.103 4.120 0.000 0.000 0.312 185 V C -0.734 175.282 176.094 -0.129 0.000 1.115 185 V CA -0.816 61.566 62.300 0.136 0.000 0.998 185 V CB 1.489 33.441 31.823 0.215 0.000 1.042 185 V HN 0.730 nan 8.190 nan 0.000 0.433 186 V N 1.825 121.508 119.914 -0.386 0.000 2.668 186 V HA 0.673 4.793 4.120 0.000 0.000 0.304 186 V C -0.158 175.718 176.094 -0.362 0.000 1.071 186 V CA 0.182 62.200 62.300 -0.469 0.000 0.894 186 V CB 2.446 33.766 31.823 -0.838 0.000 1.008 186 V HN 1.203 nan 8.190 nan 0.000 0.425 187 T N 6.327 120.741 114.554 -0.232 0.000 2.749 187 T HA 0.645 4.995 4.350 0.000 0.000 0.295 187 T C -0.198 174.381 174.700 -0.201 0.000 0.936 187 T CA -0.161 61.834 62.100 -0.174 0.000 1.060 187 T CB 1.028 69.844 68.868 -0.086 0.000 0.904 187 T HN 1.316 nan 8.240 nan 0.000 0.500 188 V N 0.532 120.314 119.914 -0.221 0.000 3.078 188 V HA 0.727 4.847 4.120 0.000 0.000 0.311 188 V C -3.221 172.811 176.094 -0.103 0.000 1.138 188 V CA -3.504 58.686 62.300 -0.184 0.000 1.007 188 V CB 1.848 33.466 31.823 -0.342 0.000 1.045 188 V HN 0.436 nan 8.190 nan 0.000 0.432 189 P HA 0.197 nan 4.420 nan 0.000 0.263 189 P C 0.896 178.204 177.300 0.013 0.000 1.195 189 P CA 0.542 63.641 63.100 -0.001 0.000 0.762 189 P CB 0.891 32.606 31.700 0.025 0.000 0.799 190 S N 2.269 117.970 115.700 0.003 0.000 2.387 190 S HA -0.196 4.274 4.470 0.000 0.000 0.230 190 S C 1.976 176.597 174.600 0.035 0.000 1.035 190 S CA 2.054 60.261 58.200 0.013 0.000 1.014 190 S CB -0.721 62.483 63.200 0.007 0.000 0.836 190 S HN 0.687 nan 8.310 nan 0.000 0.466 191 S N 2.268 117.988 115.700 0.033 0.000 2.359 191 S HA -0.168 4.302 4.470 0.000 0.000 0.224 191 S C 2.046 176.680 174.600 0.057 0.000 1.035 191 S CA 1.568 59.791 58.200 0.038 0.000 1.018 191 S CB -0.966 62.251 63.200 0.028 0.000 0.876 191 S HN 0.666 nan 8.310 nan 0.000 0.448 192 S N 2.623 118.373 115.700 0.083 0.000 2.442 192 S HA 0.039 4.509 4.470 0.000 0.000 0.236 192 S C 1.848 176.546 174.600 0.164 0.000 1.007 192 S CA 0.959 59.230 58.200 0.119 0.000 0.965 192 S CB -1.066 62.247 63.200 0.188 0.000 0.773 192 S HN 0.532 nan 8.310 nan 0.000 0.504 193 L N 0.906 122.239 121.223 0.183 0.000 2.197 193 L HA -0.111 4.229 4.340 0.000 0.000 0.215 193 L C 2.509 179.455 176.870 0.127 0.000 1.095 193 L CA 1.448 56.408 54.840 0.200 0.000 0.764 193 L CB -0.901 41.230 42.059 0.119 0.000 0.897 193 L HN 0.629 nan 8.230 nan 0.000 0.436 194 G N -2.269 106.577 108.800 0.077 0.000 3.159 194 G HA2 0.025 3.985 3.960 0.000 0.000 0.232 194 G HA3 0.025 3.985 3.960 0.000 0.000 0.232 194 G C 1.225 176.139 174.900 0.023 0.000 1.116 194 G CA 0.720 45.848 45.100 0.047 0.000 0.767 194 G HN 0.417 nan 8.290 nan 0.000 0.547 195 T N -3.610 110.952 114.554 0.013 0.000 2.954 195 T HA 0.284 4.634 4.350 0.000 0.000 0.252 195 T C 0.549 175.215 174.700 -0.057 0.000 0.983 195 T CA -0.067 62.025 62.100 -0.013 0.000 0.941 195 T CB 0.538 69.404 68.868 -0.004 0.000 1.141 195 T HN 0.132 nan 8.240 nan 0.000 0.500 196 Q N 1.874 121.611 119.800 -0.106 0.000 2.337 196 Q HA 0.569 4.909 4.340 0.000 0.000 0.266 196 Q C -1.306 174.437 176.000 -0.429 0.000 1.023 196 Q CA -0.227 55.408 55.803 -0.280 0.000 0.829 196 Q CB 1.919 30.426 28.738 -0.385 0.000 1.306 196 Q HN 0.166 nan 8.270 nan 0.000 0.449 197 T N 4.252 118.588 114.554 -0.364 0.000 2.806 197 T HA 0.427 4.777 4.350 0.000 0.000 0.290 197 T C -1.071 173.427 174.700 -0.336 0.000 0.966 197 T CA 0.042 61.997 62.100 -0.242 0.000 1.060 197 T CB 0.129 68.943 68.868 -0.090 0.000 0.927 197 T HN 0.377 nan 8.240 nan 0.000 0.485 198 Y N 2.578 122.957 120.300 0.132 0.000 2.341 198 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 198 Y C 0.146 176.216 175.900 0.283 0.000 0.965 198 Y CA -1.204 57.038 58.100 0.237 0.000 1.108 198 Y CB 1.019 39.612 38.460 0.222 0.000 1.180 198 Y HN 0.451 nan 8.280 nan 0.000 0.458 199 I N 3.350 124.174 120.570 0.423 0.000 2.607 199 I HA 0.384 4.554 4.170 0.000 0.000 0.290 199 I C -0.905 175.096 176.117 -0.193 0.000 1.129 199 I CA -0.944 60.432 61.300 0.127 0.000 1.042 199 I CB 1.787 39.811 38.000 0.039 0.000 1.242 199 I HN 0.642 nan 8.210 nan 0.000 0.421 200 c N 2.213 120.406 118.600 -0.678 0.000 2.330 200 c HA 0.559 5.129 4.570 0.000 0.000 0.344 200 c C -0.050 173.717 174.090 -0.538 0.000 1.273 200 c CA -0.744 54.880 56.329 -1.176 0.000 1.879 200 c CB -0.345 41.234 42.510 -1.552 0.000 2.376 200 c HN 0.838 nan 8.230 nan 0.000 0.534 201 N N 2.114 120.558 118.700 -0.427 0.000 2.678 201 N HA 0.449 5.189 4.740 0.000 0.000 0.231 201 N C -0.846 174.537 175.510 -0.212 0.000 1.038 201 N CA -0.415 52.493 53.050 -0.237 0.000 0.932 201 N CB 1.237 39.632 38.487 -0.154 0.000 1.176 201 N HN 0.634 nan 8.380 nan 0.000 0.511 202 V N 2.315 122.110 119.914 -0.199 0.000 2.432 202 V HA 0.314 4.434 4.120 0.000 0.000 0.275 202 V C -0.187 175.833 176.094 -0.122 0.000 1.043 202 V CA -0.667 61.533 62.300 -0.166 0.000 0.925 202 V CB 0.653 32.370 31.823 -0.176 0.000 0.985 202 V HN 0.636 nan 8.190 nan 0.000 0.466 203 N N 2.885 121.521 118.700 -0.108 0.000 2.258 203 N HA 0.356 5.096 4.740 0.000 0.000 0.299 203 N C -1.022 174.455 175.510 -0.054 0.000 1.047 203 N CA -0.555 52.450 53.050 -0.075 0.000 0.814 203 N CB 2.305 40.749 38.487 -0.073 0.000 1.413 203 N HN 0.834 nan 8.380 nan 0.000 0.478 204 H N 1.738 120.723 119.070 -0.141 0.000 2.791 204 H HA 0.119 4.675 4.556 -0.000 0.000 0.272 204 H C 0.421 175.702 175.328 -0.078 0.000 1.188 204 H CA -0.358 55.600 56.048 -0.150 0.000 1.436 204 H CB 1.009 30.670 29.762 -0.169 0.000 1.467 204 H HN 0.449 nan 8.280 nan 0.000 0.500 205 K N 4.370 124.593 120.400 -0.294 0.000 2.044 205 K HA -0.066 4.254 4.320 0.000 0.000 0.210 205 K C -1.115 175.305 176.600 -0.300 0.000 1.049 205 K CA 1.610 57.756 56.287 -0.234 0.000 0.927 205 K CB -0.808 31.592 32.500 -0.165 0.000 0.713 205 K HN 0.442 nan 8.250 nan 0.000 0.443 206 P HA -0.205 nan 4.420 nan 0.000 0.217 206 P C 0.887 178.087 177.300 -0.167 0.000 1.158 206 P CA 2.209 65.105 63.100 -0.341 0.000 0.887 206 P CB -0.126 31.308 31.700 -0.443 0.000 0.792 207 S N -2.679 112.929 115.700 -0.154 0.000 2.634 207 S HA 0.125 4.595 4.470 0.000 0.000 0.221 207 S C 0.756 175.376 174.600 0.033 0.000 0.952 207 S CA 0.199 58.450 58.200 0.085 0.000 0.930 207 S CB -1.329 62.052 63.200 0.301 0.000 0.780 207 S HN 0.125 nan 8.310 nan 0.000 0.498 208 N N 0.562 119.239 118.700 -0.037 0.000 2.735 208 N HA -0.157 4.583 4.740 0.000 0.000 0.248 208 N C -0.822 174.685 175.510 -0.006 0.000 1.083 208 N CA 1.170 54.204 53.050 -0.027 0.000 0.703 208 N CB -1.823 36.657 38.487 -0.012 0.000 1.005 208 N HN 0.515 nan 8.380 nan 0.000 0.550 209 T N 0.956 115.515 114.554 0.009 0.000 2.907 209 T HA 0.535 4.885 4.350 0.000 0.000 0.284 209 T C -0.102 174.589 174.700 -0.014 0.000 1.004 209 T CA -0.275 61.836 62.100 0.018 0.000 1.063 209 T CB 1.555 70.461 68.868 0.064 0.000 0.992 209 T HN 0.171 nan 8.240 nan 0.000 0.483 210 K N 1.496 121.880 120.400 -0.027 0.000 2.589 210 K HA 0.593 4.913 4.320 0.000 0.000 0.253 210 K C -1.914 174.655 176.600 -0.052 0.000 0.974 210 K CA -0.619 55.641 56.287 -0.045 0.000 0.835 210 K CB 2.394 34.869 32.500 -0.040 0.000 1.272 210 K HN 0.389 nan 8.250 nan 0.000 0.444 211 V N 2.694 122.565 119.914 -0.073 0.000 2.851 211 V HA 0.500 4.620 4.120 0.000 0.000 0.307 211 V C -1.958 174.076 176.094 -0.100 0.000 1.129 211 V CA -0.521 61.732 62.300 -0.079 0.000 0.932 211 V CB 2.087 33.858 31.823 -0.087 0.000 1.024 211 V HN 0.723 nan 8.190 nan 0.000 0.426 212 D N 5.031 125.380 120.400 -0.084 0.000 2.408 212 D HA 0.421 5.061 4.640 0.000 0.000 0.243 212 D C -1.011 175.243 176.300 -0.077 0.000 1.075 212 D CA -0.436 53.507 54.000 -0.095 0.000 0.832 212 D CB 2.251 43.011 40.800 -0.066 0.000 1.162 212 D HN 0.507 nan 8.370 nan 0.000 0.515 213 K N 2.107 122.448 120.400 -0.098 0.000 2.507 213 K HA 0.136 4.456 4.320 0.000 0.000 0.253 213 K C -0.507 176.086 176.600 -0.012 0.000 0.969 213 K CA -0.797 55.459 56.287 -0.050 0.000 0.908 213 K CB 0.971 33.435 32.500 -0.060 0.000 1.127 213 K HN 0.151 nan 8.250 nan 0.000 0.437 214 K N 4.117 124.536 120.400 0.032 0.000 2.402 214 K HA 0.124 4.444 4.320 0.000 0.000 0.285 214 K C -0.961 175.718 176.600 0.132 0.000 1.054 214 K CA -0.334 56.005 56.287 0.087 0.000 1.001 214 K CB 0.437 32.980 32.500 0.072 0.000 0.946 214 K HN 0.355 nan 8.250 nan 0.000 0.473 215 V N 6.341 126.385 119.914 0.217 0.000 2.348 215 V HA 0.147 4.267 4.120 0.000 0.000 0.270 215 V C -0.100 176.130 176.094 0.227 0.000 1.037 215 V CA -0.416 62.025 62.300 0.235 0.000 0.872 215 V CB 0.655 32.683 31.823 0.341 0.000 1.002 215 V HN 0.926 nan 8.190 nan 0.000 0.464 216 E N 5.685 125.982 120.200 0.162 0.000 2.299 216 E HA 0.645 4.995 4.350 0.000 0.000 0.265 216 E C -2.993 173.670 176.600 0.105 0.000 0.911 216 E CA -2.767 53.720 56.400 0.144 0.000 0.789 216 E CB 1.649 31.419 29.700 0.117 0.000 1.246 216 E HN 0.317 nan 8.360 nan 0.000 0.427 217 P HA -0.031 nan 4.420 nan 0.000 0.261 217 P C -0.974 176.359 177.300 0.055 0.000 1.183 217 P CA 0.146 63.285 63.100 0.064 0.000 0.761 217 P CB 0.303 32.039 31.700 0.060 0.000 0.785 218 K N 2.195 122.623 120.400 0.047 0.000 2.142 218 K HA 0.214 4.534 4.320 0.000 0.000 0.250 218 K C 0.663 177.282 176.600 0.031 0.000 1.148 218 K CA -0.120 56.191 56.287 0.040 0.000 1.040 218 K CB 0.218 32.741 32.500 0.037 0.000 1.569 218 K HN 0.371 nan 8.250 nan 0.000 0.361 219 S N 0.000 115.719 115.700 0.031 0.000 2.498 219 S HA 0.000 4.470 4.470 0.000 0.000 0.327 219 S CA 0.000 58.215 58.200 0.025 0.000 1.107 219 S CB 0.000 63.216 63.200 0.026 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517