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 1mnu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLQQSGTV LARPGASVRM ScKASGYSFT SYWLHWIKQR PGQGLEWIGG DATA SEQUENCE IYPGNRDTRY TQRFKDKAKL TAVTSANTAY MELSSLTNED SAVYYcSIIY DATA SEQUENCE FDYADFIMDY WGQGTTVTVS SAKTTAPSVY PLAPVCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPEPVTL TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VTSSTWPSQS DATA SEQUENCE ITcNVAHPAS STKVDKKIEP RG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.494 176.600 -0.177 0.000 1.382 1 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 1 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 2 V N 3.477 123.184 119.914 -0.345 0.000 2.479 2 V HA 0.233 4.297 4.120 -0.092 0.000 0.281 2 V C 0.096 176.037 176.094 -0.255 0.000 1.031 2 V CA 0.068 62.128 62.300 -0.401 0.000 1.038 2 V CB -0.040 31.126 31.823 -1.094 0.000 0.981 2 V HN 0.644 nan 8.190 nan 0.000 0.478 3 N N 4.831 123.482 118.700 -0.081 0.000 2.258 3 N HA 0.639 5.324 4.740 -0.092 0.000 0.299 3 N C -1.378 174.150 175.510 0.030 0.000 1.047 3 N CA -0.795 52.240 53.050 -0.024 0.000 0.814 3 N CB 2.218 40.685 38.487 -0.032 0.000 1.413 3 N HN 0.476 nan 8.380 nan 0.000 0.478 4 L N 2.693 123.947 121.223 0.053 0.000 2.427 4 L HA 0.331 4.616 4.340 -0.092 0.000 0.264 4 L C -0.755 176.145 176.870 0.051 0.000 0.989 4 L CA -0.595 54.280 54.840 0.058 0.000 0.865 4 L CB 1.534 43.642 42.059 0.081 0.000 1.209 4 L HN 0.368 nan 8.230 nan 0.000 0.430 5 Q N 3.367 123.178 119.800 0.019 0.000 2.314 5 Q HA 0.401 4.686 4.340 -0.092 0.000 0.259 5 Q C -0.739 175.280 176.000 0.032 0.000 0.951 5 Q CA -0.200 55.619 55.803 0.027 0.000 0.909 5 Q CB 2.591 31.332 28.738 0.004 0.000 1.236 5 Q HN 0.549 nan 8.270 nan 0.000 0.444 6 Q N 0.581 120.420 119.800 0.066 0.000 2.214 6 Q HA 0.365 4.650 4.340 -0.092 0.000 0.251 6 Q C -0.073 175.974 176.000 0.079 0.000 0.936 6 Q CA -0.508 55.349 55.803 0.090 0.000 0.894 6 Q CB 1.425 30.242 28.738 0.132 0.000 1.252 6 Q HN 0.681 nan 8.270 nan 0.000 0.448 7 S N 0.122 115.879 115.700 0.094 0.000 2.579 7 S HA 0.358 4.772 4.470 -0.092 0.000 0.275 7 S C 0.539 175.179 174.600 0.067 0.000 1.345 7 S CA -0.556 57.689 58.200 0.076 0.000 1.031 7 S CB 0.729 63.985 63.200 0.092 0.000 0.892 7 S HN 0.710 nan 8.310 nan 0.000 0.529 8 G N 0.537 109.364 108.800 0.045 0.000 2.611 8 G HA2 0.398 4.303 3.960 -0.092 0.000 0.273 8 G HA3 0.398 4.303 3.960 -0.092 0.000 0.273 8 G C -0.214 174.704 174.900 0.030 0.000 1.305 8 G CA -0.794 44.325 45.100 0.032 0.000 1.010 8 G HN 0.818 nan 8.290 nan 0.000 0.509 9 T N 0.205 114.768 114.554 0.014 0.000 2.866 9 T HA 0.298 4.593 4.350 -0.092 0.000 0.293 9 T C 0.520 175.223 174.700 0.005 0.000 1.005 9 T CA 0.411 62.515 62.100 0.008 0.000 1.162 9 T CB 0.117 68.974 68.868 -0.017 0.000 0.968 9 T HN 0.886 nan 8.240 nan 0.000 0.530 10 V N 2.507 122.433 119.914 0.020 0.000 2.769 10 V HA 0.851 4.915 4.120 -0.092 0.000 0.312 10 V C -0.686 175.427 176.094 0.030 0.000 1.061 10 V CA -1.386 60.926 62.300 0.020 0.000 0.931 10 V CB 1.822 33.661 31.823 0.027 0.000 1.010 10 V HN 0.618 nan 8.190 nan 0.000 0.433 11 L N 3.670 124.912 121.223 0.032 0.000 2.322 11 L HA 1.010 5.295 4.340 -0.092 0.000 0.281 11 L C 0.000 176.924 176.870 0.089 0.000 1.014 11 L CA -0.196 54.687 54.840 0.071 0.000 0.815 11 L CB 1.013 43.109 42.059 0.061 0.000 1.247 11 L HN 1.289 nan 8.230 nan 0.000 0.421 12 A N 4.404 127.294 122.820 0.117 0.000 2.498 12 A HA 0.933 5.198 4.320 -0.092 0.000 0.298 12 A C -1.026 176.619 177.584 0.103 0.000 1.075 12 A CA -0.909 51.182 52.037 0.090 0.000 0.714 12 A CB 1.477 20.515 19.000 0.063 0.000 1.299 12 A HN 0.591 nan 8.150 nan 0.000 0.407 13 R N 0.431 120.974 120.500 0.071 0.000 2.536 13 R HA 0.527 4.812 4.340 -0.092 0.000 0.279 13 R C -2.867 173.459 176.300 0.043 0.000 1.001 13 R CA -2.588 53.547 56.100 0.058 0.000 1.027 13 R CB -0.161 30.165 30.300 0.042 0.000 1.096 13 R HN 0.404 nan 8.270 nan 0.000 0.502 14 P HA 0.015 nan 4.420 nan 0.000 0.262 14 P C 0.664 177.975 177.300 0.018 0.000 1.182 14 P CA 1.190 64.306 63.100 0.027 0.000 0.761 14 P CB 0.416 32.127 31.700 0.017 0.000 0.795 15 G N 1.650 110.460 108.800 0.017 0.000 2.225 15 G HA2 -0.223 3.682 3.960 -0.092 0.000 0.254 15 G HA3 -0.223 3.682 3.960 -0.092 0.000 0.254 15 G C 0.593 175.496 174.900 0.005 0.000 0.988 15 G CA 0.162 45.267 45.100 0.008 0.000 0.625 15 G HN 0.832 nan 8.290 nan 0.000 0.527 16 A N -0.167 122.659 122.820 0.010 0.000 2.336 16 A HA 0.905 5.169 4.320 -0.092 0.000 0.278 16 A C 0.892 178.474 177.584 -0.003 0.000 1.371 16 A CA 1.072 53.112 52.037 0.005 0.000 0.842 16 A CB 0.496 19.503 19.000 0.012 0.000 1.363 16 A HN 2.056 nan 8.150 nan 0.000 0.517 17 S N -2.132 113.561 115.700 -0.011 0.000 2.595 17 S HA 0.742 5.157 4.470 -0.092 0.000 0.281 17 S C -0.729 173.852 174.600 -0.032 0.000 1.117 17 S CA 0.015 58.199 58.200 -0.027 0.000 0.873 17 S CB 1.103 64.282 63.200 -0.036 0.000 1.108 17 S HN 2.044 nan 8.310 nan 0.000 0.477 18 V N -1.282 118.600 119.914 -0.054 0.000 3.049 18 V HA 0.860 4.925 4.120 -0.092 0.000 0.309 18 V C -0.779 175.263 176.094 -0.087 0.000 1.148 18 V CA -1.074 61.192 62.300 -0.057 0.000 0.990 18 V CB 1.722 33.515 31.823 -0.051 0.000 1.039 18 V HN 1.251 nan 8.190 nan 0.000 0.430 19 R N 3.813 124.272 120.500 -0.067 0.000 2.561 19 R HA 0.871 5.155 4.340 -0.092 0.000 0.297 19 R C -0.814 175.481 176.300 -0.008 0.000 0.969 19 R CA -0.705 55.354 56.100 -0.068 0.000 0.879 19 R CB 2.046 32.302 30.300 -0.072 0.000 1.178 19 R HN 1.058 nan 8.270 nan 0.000 0.445 20 M N 1.388 120.988 119.600 0.001 0.000 2.602 20 M HA 0.574 4.999 4.480 -0.092 0.000 0.312 20 M C -0.979 175.464 176.300 0.238 0.000 1.181 20 M CA -0.866 54.492 55.300 0.097 0.000 0.910 20 M CB 2.261 34.898 32.600 0.063 0.000 1.723 20 M HN 0.623 nan 8.290 nan 0.000 0.459 21 S N 0.718 116.570 115.700 0.255 0.000 2.638 21 S HA 0.807 5.221 4.470 -0.092 0.000 0.302 21 S C -1.010 173.685 174.600 0.159 0.000 1.096 21 S CA -0.759 57.539 58.200 0.164 0.000 0.953 21 S CB 2.010 65.244 63.200 0.056 0.000 1.107 21 S HN 1.048 nan 8.310 nan 0.000 0.503 22 c N 2.140 120.761 118.600 0.034 0.000 2.679 22 c HA 0.569 5.083 4.570 -0.092 0.000 0.354 22 c C -0.961 173.062 174.090 -0.112 0.000 1.067 22 c CA -0.532 55.792 56.329 -0.008 0.000 1.317 22 c CB -0.428 42.041 42.510 -0.068 0.000 1.843 22 c HN 0.992 nan 8.230 nan 0.000 0.459 23 K N 4.108 124.435 120.400 -0.121 0.000 2.201 23 K HA 0.697 4.962 4.320 -0.092 0.000 0.278 23 K C 0.082 176.591 176.600 -0.152 0.000 1.027 23 K CA 0.004 56.172 56.287 -0.199 0.000 0.909 23 K CB 1.674 34.076 32.500 -0.164 0.000 1.062 23 K HN 0.782 nan 8.250 nan 0.000 0.465 24 A N 1.713 124.387 122.820 -0.243 0.000 2.320 24 A HA 0.709 4.973 4.320 -0.092 0.000 0.334 24 A C -0.626 176.815 177.584 -0.239 0.000 1.147 24 A CA -0.578 51.377 52.037 -0.136 0.000 0.820 24 A CB 1.045 20.038 19.000 -0.012 0.000 1.218 24 A HN 0.723 nan 8.150 nan 0.000 0.482 25 S N -0.653 114.942 115.700 -0.174 0.000 2.537 25 S HA 0.650 5.065 4.470 -0.092 0.000 0.271 25 S C 0.203 174.732 174.600 -0.118 0.000 1.148 25 S CA 0.229 58.318 58.200 -0.184 0.000 0.868 25 S CB 1.018 64.142 63.200 -0.126 0.000 1.115 25 S HN 2.679 nan 8.310 nan 0.000 0.461 26 G N 0.455 109.176 108.800 -0.132 0.000 2.176 26 G HA2 -0.051 3.854 3.960 -0.092 0.000 0.232 26 G HA3 -0.051 3.854 3.960 -0.092 0.000 0.232 26 G C -0.306 174.600 174.900 0.010 0.000 0.986 26 G CA 0.810 45.868 45.100 -0.069 0.000 0.643 26 G HN 2.250 nan 8.290 nan 0.000 0.522 27 Y N -1.947 118.295 120.300 -0.097 0.000 2.713 27 Y HA 0.747 5.257 4.550 -0.067 0.000 0.335 27 Y C -0.123 175.791 175.900 0.023 0.000 1.222 27 Y CA -0.837 57.227 58.100 -0.061 0.000 1.061 27 Y CB 0.688 39.080 38.460 -0.114 0.000 1.314 27 Y HN 0.532 nan 8.280 nan 0.000 0.453 28 S N 2.231 118.029 115.700 0.164 0.000 2.503 28 S HA 0.065 4.480 4.470 -0.092 0.000 0.317 28 S C 0.660 175.304 174.600 0.073 0.000 1.162 28 S CA -0.358 57.883 58.200 0.068 0.000 1.124 28 S CB -0.942 62.324 63.200 0.109 0.000 1.207 28 S HN 0.645 nan 8.310 nan 0.000 0.538 29 F N 4.862 124.581 119.950 -0.384 0.000 2.236 29 F HA -0.127 4.354 4.527 -0.075 0.000 0.302 29 F C 2.330 178.041 175.800 -0.149 0.000 1.073 29 F CA 2.095 59.903 58.000 -0.321 0.000 1.336 29 F CB -0.507 38.285 39.000 -0.347 0.000 1.040 29 F HN 0.680 nan 8.300 nan 0.000 0.507 30 T N -3.991 110.429 114.554 -0.223 0.000 3.129 30 T HA 0.068 4.363 4.350 -0.092 0.000 0.251 30 T C 1.860 176.237 174.700 -0.539 0.000 1.117 30 T CA 0.818 62.663 62.100 -0.425 0.000 1.034 30 T CB -0.186 68.551 68.868 -0.217 0.000 0.968 30 T HN 0.174 nan 8.240 nan 0.000 0.526 31 S N -0.015 115.509 115.700 -0.293 0.000 2.470 31 S HA 0.295 4.710 4.470 -0.092 0.000 0.222 31 S C -0.379 173.914 174.600 -0.512 0.000 1.024 31 S CA -0.117 57.874 58.200 -0.348 0.000 0.931 31 S CB -0.052 62.984 63.200 -0.273 0.000 0.791 31 S HN 0.619 nan 8.310 nan 0.000 0.513 32 Y N -0.867 119.319 120.300 -0.190 0.000 2.509 32 Y HA 0.472 4.966 4.550 -0.094 0.000 0.341 32 Y C -0.499 175.314 175.900 -0.145 0.000 1.038 32 Y CA -2.110 55.953 58.100 -0.062 0.000 1.089 32 Y CB 0.374 38.826 38.460 -0.014 0.000 1.241 32 Y HN 0.090 nan 8.280 nan 0.000 0.468 33 W N 3.061 124.442 121.300 0.134 0.000 2.181 33 W HA 0.329 4.934 4.660 -0.091 0.000 0.335 33 W C -0.366 176.054 176.519 -0.165 0.000 1.310 33 W CA -0.029 57.304 57.345 -0.019 0.000 1.226 33 W CB 0.364 29.766 29.460 -0.098 0.000 1.155 33 W HN 0.306 nan 8.180 nan 0.000 0.565 34 L N 4.778 125.990 121.223 -0.017 0.000 2.280 34 L HA 0.360 4.645 4.340 -0.092 0.000 0.287 34 L C -0.520 176.244 176.870 -0.176 0.000 1.023 34 L CA -0.618 54.169 54.840 -0.087 0.000 0.819 34 L CB 0.125 42.114 42.059 -0.116 0.000 1.212 34 L HN 0.418 nan 8.230 nan 0.000 0.420 35 H N 2.759 121.760 119.070 -0.114 0.000 2.496 35 H HA 0.429 4.928 4.556 -0.094 0.000 0.342 35 H C -1.505 173.549 175.328 -0.457 0.000 1.170 35 H CA 0.148 56.146 56.048 -0.083 0.000 1.274 35 H CB 0.909 30.758 29.762 0.144 0.000 1.538 35 H HN 0.518 nan 8.280 nan 0.000 0.542 36 W N 1.866 123.127 121.300 -0.064 0.000 2.554 36 W HA 0.481 5.087 4.660 -0.090 0.000 0.324 36 W C -1.243 175.209 176.519 -0.112 0.000 1.018 36 W CA -0.404 56.891 57.345 -0.085 0.000 1.243 36 W CB 0.814 30.184 29.460 -0.151 0.000 1.345 36 W HN 0.271 nan 8.180 nan 0.000 0.441 37 I N 3.103 123.821 120.570 0.246 0.000 2.474 37 I HA 0.339 4.454 4.170 -0.092 0.000 0.294 37 I C -0.084 176.205 176.117 0.286 0.000 1.005 37 I CA -1.359 60.096 61.300 0.258 0.000 1.113 37 I CB 1.782 39.987 38.000 0.341 0.000 1.289 37 I HN 0.217 nan 8.210 nan 0.000 0.436 38 K N 5.008 125.492 120.400 0.141 0.000 2.159 38 K HA 0.535 4.799 4.320 -0.092 0.000 0.266 38 K C -0.949 175.663 176.600 0.020 0.000 0.975 38 K CA -0.556 55.693 56.287 -0.063 0.000 0.865 38 K CB 1.079 33.541 32.500 -0.064 0.000 1.087 38 K HN 0.676 nan 8.250 nan 0.000 0.446 39 Q N 3.848 123.595 119.800 -0.088 0.000 2.337 39 Q HA 0.219 4.504 4.340 -0.092 0.000 0.260 39 Q C -1.249 174.730 176.000 -0.035 0.000 0.982 39 Q CA -0.895 54.925 55.803 0.029 0.000 0.734 39 Q CB 1.286 30.126 28.738 0.170 0.000 1.272 39 Q HN 0.498 nan 8.270 nan 0.000 0.461 40 R N 3.975 124.479 120.500 0.007 0.000 2.623 40 R HA 0.086 4.370 4.340 -0.092 0.000 0.271 40 R C -1.428 174.891 176.300 0.032 0.000 1.043 40 R CA -0.786 55.326 56.100 0.019 0.000 1.083 40 R CB 0.439 30.769 30.300 0.051 0.000 0.974 40 R HN 0.459 nan 8.270 nan 0.000 0.436 41 P HA -0.186 nan 4.420 nan 0.000 0.218 41 P C 0.499 177.830 177.300 0.051 0.000 1.147 41 P CA 1.915 65.043 63.100 0.047 0.000 0.827 41 P CB 0.271 32.008 31.700 0.061 0.000 0.778 42 G N -1.832 106.999 108.800 0.051 0.000 2.641 42 G HA2 0.007 3.912 3.960 -0.092 0.000 0.207 42 G HA3 0.007 3.912 3.960 -0.092 0.000 0.207 42 G C 0.997 175.926 174.900 0.048 0.000 1.137 42 G CA 0.128 45.258 45.100 0.049 0.000 0.824 42 G HN 0.247 nan 8.290 nan 0.000 0.547 43 Q N 0.233 120.065 119.800 0.052 0.000 2.422 43 Q HA 0.553 4.837 4.340 -0.092 0.000 0.179 43 Q C 1.102 177.139 176.000 0.061 0.000 1.119 43 Q CA 0.317 56.153 55.803 0.056 0.000 1.063 43 Q CB -0.482 28.294 28.738 0.063 0.000 2.493 43 Q HN 0.257 nan 8.270 nan 0.000 0.545 44 G N -0.915 107.928 108.800 0.070 0.000 2.641 44 G HA2 0.582 4.487 3.960 -0.092 0.000 0.239 44 G HA3 0.582 4.487 3.960 -0.092 0.000 0.239 44 G C -0.973 173.995 174.900 0.112 0.000 1.402 44 G CA -0.749 44.398 45.100 0.078 0.000 1.046 44 G HN 0.283 nan 8.290 nan 0.000 0.565 45 L N -0.188 121.114 121.223 0.133 0.000 2.325 45 L HA 0.581 4.865 4.340 -0.092 0.000 0.279 45 L C -0.088 176.907 176.870 0.208 0.000 1.054 45 L CA -0.427 54.530 54.840 0.195 0.000 0.804 45 L CB 1.711 43.908 42.059 0.229 0.000 1.200 45 L HN 0.554 nan 8.230 nan 0.000 0.436 46 E N 1.637 121.978 120.200 0.235 0.000 2.260 46 E HA 0.151 4.446 4.350 -0.092 0.000 0.266 46 E C -1.745 175.018 176.600 0.271 0.000 0.887 46 E CA -0.735 55.821 56.400 0.259 0.000 0.777 46 E CB 1.313 31.172 29.700 0.265 0.000 1.205 46 E HN 0.495 nan 8.360 nan 0.000 0.414 47 W N 7.108 128.480 121.300 0.120 0.000 2.368 47 W HA 0.212 4.816 4.660 -0.095 0.000 0.316 47 W C 0.105 176.653 176.519 0.048 0.000 1.375 47 W CA -0.051 57.347 57.345 0.088 0.000 1.261 47 W CB 0.412 29.923 29.460 0.085 0.000 1.298 47 W HN 0.680 nan 8.180 nan 0.000 0.539 48 I N 4.509 124.753 120.570 -0.543 0.000 2.364 48 I HA 0.248 4.363 4.170 -0.092 0.000 0.241 48 I C 1.526 177.099 176.117 -0.907 0.000 1.082 48 I CA 1.138 61.972 61.300 -0.776 0.000 1.401 48 I CB -0.537 36.986 38.000 -0.794 0.000 1.126 48 I HN 0.543 nan 8.210 nan 0.000 0.429 49 G N -0.802 107.123 108.800 -1.459 0.000 2.340 49 G HA2 0.525 4.430 3.960 -0.092 0.000 0.299 49 G HA3 0.525 4.430 3.960 -0.092 0.000 0.299 49 G C -1.478 172.869 174.900 -0.921 0.000 1.291 49 G CA 0.028 44.144 45.100 -1.640 0.000 0.841 49 G HN 0.379 nan 8.290 nan 0.000 0.500 50 G N -1.252 107.355 108.800 -0.321 0.000 2.692 50 G HA2 0.699 4.604 3.960 -0.092 0.000 0.291 50 G HA3 0.699 4.604 3.960 -0.092 0.000 0.291 50 G C -1.834 173.270 174.900 0.339 0.000 1.423 50 G CA -0.450 44.724 45.100 0.124 0.000 0.843 50 G HN 1.151 nan 8.290 nan 0.000 0.486 51 I N -0.106 120.673 120.570 0.348 0.000 2.619 51 I HA 0.551 4.666 4.170 -0.092 0.000 0.292 51 I C -1.724 174.302 176.117 -0.151 0.000 1.100 51 I CA -1.243 60.151 61.300 0.158 0.000 1.043 51 I CB 2.288 40.349 38.000 0.101 0.000 1.239 51 I HN 0.539 nan 8.210 nan 0.000 0.420 52 Y N 9.379 129.235 120.300 -0.741 0.000 2.518 52 Y HA 0.464 4.964 4.550 -0.084 0.000 0.344 52 Y C -2.111 173.457 175.900 -0.553 0.000 0.982 52 Y CA -2.156 55.351 58.100 -0.987 0.000 1.234 52 Y CB 1.118 38.677 38.460 -1.502 0.000 1.114 52 Y HN 0.435 nan 8.280 nan 0.000 0.515 53 P HA -0.119 nan 4.420 nan 0.000 0.221 53 P C 1.557 178.601 177.300 -0.426 0.000 1.145 53 P CA 1.747 64.514 63.100 -0.556 0.000 0.795 53 P CB 0.319 31.417 31.700 -1.004 0.000 0.775 54 G N 0.993 109.398 108.800 -0.659 0.000 2.513 54 G HA2 -0.268 3.636 3.960 -0.092 0.000 0.219 54 G HA3 -0.268 3.636 3.960 -0.092 0.000 0.219 54 G C 1.090 175.948 174.900 -0.070 0.000 1.160 54 G CA 1.303 46.221 45.100 -0.304 0.000 0.767 54 G HN 0.415 nan 8.290 nan 0.000 0.571 55 N N -2.115 116.580 118.700 -0.008 0.000 2.307 55 N HA 0.102 4.787 4.740 -0.092 0.000 0.248 55 N C 0.325 175.828 175.510 -0.012 0.000 1.322 55 N CA -0.340 52.711 53.050 0.001 0.000 0.861 55 N CB 0.450 38.949 38.487 0.021 0.000 1.303 55 N HN 0.030 nan 8.380 nan 0.000 0.498 56 R N 0.446 120.916 120.500 -0.049 0.000 3.516 56 R HA -0.188 4.096 4.340 -0.092 0.000 0.271 56 R C -0.945 175.354 176.300 -0.002 0.000 1.098 56 R CA 0.853 56.937 56.100 -0.026 0.000 0.732 56 R CB -2.401 27.911 30.300 0.020 0.000 1.152 56 R HN 0.544 nan 8.270 nan 0.000 0.455 57 D N -0.439 119.937 120.400 -0.040 0.000 2.255 57 D HA 0.414 4.999 4.640 -0.092 0.000 0.249 57 D C 0.184 176.533 176.300 0.081 0.000 1.078 57 D CA 0.267 54.279 54.000 0.019 0.000 0.896 57 D CB 0.849 41.647 40.800 -0.004 0.000 1.194 57 D HN 0.227 nan 8.370 nan 0.000 0.429 58 T N 0.443 115.121 114.554 0.206 0.000 2.930 58 T HA 0.776 5.071 4.350 -0.092 0.000 0.290 58 T C -0.418 174.454 174.700 0.286 0.000 1.052 58 T CA -1.067 61.172 62.100 0.232 0.000 1.017 58 T CB 1.781 70.710 68.868 0.103 0.000 1.137 58 T HN 0.377 nan 8.240 nan 0.000 0.511 59 R N 0.423 120.987 120.500 0.107 0.000 2.548 59 R HA 0.593 4.878 4.340 -0.092 0.000 0.280 59 R C -2.134 174.118 176.300 -0.080 0.000 1.061 59 R CA -0.615 55.580 56.100 0.160 0.000 0.915 59 R CB 1.432 31.840 30.300 0.181 0.000 1.210 59 R HN 0.766 nan 8.270 nan 0.000 0.442 60 Y N 0.462 120.847 120.300 0.142 0.000 2.512 60 Y HA 0.369 4.865 4.550 -0.091 0.000 0.348 60 Y C 0.278 176.294 175.900 0.194 0.000 0.990 60 Y CA -0.956 57.182 58.100 0.063 0.000 1.033 60 Y CB 2.246 40.747 38.460 0.070 0.000 1.259 60 Y HN 0.597 nan 8.280 nan 0.000 0.461 61 T N -0.757 114.030 114.554 0.389 0.000 2.907 61 T HA 0.073 4.367 4.350 -0.092 0.000 0.298 61 T C 0.975 175.868 174.700 0.322 0.000 1.017 61 T CA -0.686 61.661 62.100 0.413 0.000 1.118 61 T CB 1.142 70.298 68.868 0.480 0.000 0.948 61 T HN 0.622 nan 8.240 nan 0.000 0.531 62 Q N 2.497 122.431 119.800 0.222 0.000 2.103 62 Q HA -0.257 4.027 4.340 -0.092 0.000 0.213 62 Q C 2.341 178.391 176.000 0.083 0.000 1.008 62 Q CA 2.202 58.085 55.803 0.133 0.000 0.879 62 Q CB -0.464 28.330 28.738 0.093 0.000 0.946 62 Q HN 0.798 nan 8.270 nan 0.000 0.413 63 R N -0.776 119.757 120.500 0.054 0.000 2.154 63 R HA -0.155 4.130 4.340 -0.092 0.000 0.248 63 R C 1.950 178.070 176.300 -0.300 0.000 1.155 63 R CA 1.570 57.588 56.100 -0.136 0.000 0.979 63 R CB -0.333 29.840 30.300 -0.212 0.000 0.869 63 R HN 0.221 nan 8.270 nan 0.000 0.452 64 F N 0.691 120.686 119.950 0.075 0.000 2.721 64 F HA 0.136 4.610 4.527 -0.089 0.000 0.301 64 F C 1.708 177.498 175.800 -0.016 0.000 1.096 64 F CA -0.107 57.928 58.000 0.059 0.000 1.308 64 F CB 0.099 39.162 39.000 0.105 0.000 1.086 64 F HN -0.049 nan 8.300 nan 0.000 0.587 65 K N 0.256 120.697 120.400 0.069 0.000 2.127 65 K HA -0.274 3.991 4.320 -0.092 0.000 0.212 65 K C 0.462 176.933 176.600 -0.215 0.000 1.050 65 K CA 2.648 58.843 56.287 -0.154 0.000 0.929 65 K CB -0.585 31.866 32.500 -0.081 0.000 0.715 65 K HN 0.202 nan 8.250 nan 0.000 0.457 66 D N -0.425 119.914 120.400 -0.103 0.000 2.417 66 D HA 0.011 4.596 4.640 -0.092 0.000 0.207 66 D C 1.521 177.791 176.300 -0.050 0.000 1.075 66 D CA 0.207 54.152 54.000 -0.091 0.000 0.851 66 D CB 0.453 41.212 40.800 -0.069 0.000 0.976 66 D HN 0.169 nan 8.370 nan 0.000 0.505 67 K N 1.210 121.611 120.400 0.002 0.000 2.021 67 K HA 0.199 4.464 4.320 -0.092 0.000 0.205 67 K C 0.349 176.987 176.600 0.063 0.000 1.047 67 K CA 0.707 57.030 56.287 0.060 0.000 0.943 67 K CB 0.012 32.605 32.500 0.156 0.000 0.725 67 K HN 0.032 nan 8.250 nan 0.000 0.439 68 A N 0.047 122.929 122.820 0.103 0.000 2.350 68 A HA 0.690 4.955 4.320 -0.092 0.000 0.318 68 A C -1.135 176.481 177.584 0.053 0.000 1.132 68 A CA -0.691 51.371 52.037 0.041 0.000 0.811 68 A CB 1.250 20.263 19.000 0.023 0.000 1.313 68 A HN 0.067 nan 8.150 nan 0.000 0.454 69 K N 1.523 121.948 120.400 0.041 0.000 2.541 69 K HA 0.474 4.739 4.320 -0.092 0.000 0.250 69 K C -1.778 174.870 176.600 0.080 0.000 0.950 69 K CA -0.267 56.091 56.287 0.119 0.000 0.805 69 K CB 1.002 33.511 32.500 0.015 0.000 1.166 69 K HN 0.685 nan 8.250 nan 0.000 0.430 70 L N 2.518 123.850 121.223 0.183 0.000 2.312 70 L HA 0.517 4.802 4.340 -0.092 0.000 0.281 70 L C 0.421 177.355 176.870 0.107 0.000 1.070 70 L CA -0.455 54.392 54.840 0.012 0.000 0.805 70 L CB 1.717 43.732 42.059 -0.074 0.000 1.174 70 L HN 0.520 nan 8.230 nan 0.000 0.434 71 T N 1.537 116.178 114.554 0.146 0.000 2.896 71 T HA 0.817 5.112 4.350 -0.092 0.000 0.297 71 T C -1.136 173.745 174.700 0.302 0.000 1.108 71 T CA -0.514 61.712 62.100 0.211 0.000 1.004 71 T CB 2.302 71.289 68.868 0.198 0.000 1.159 71 T HN 0.721 nan 8.240 nan 0.000 0.499 72 A N 1.191 124.175 122.820 0.274 0.000 2.572 72 A HA 0.768 5.033 4.320 -0.092 0.000 0.295 72 A C -1.630 176.104 177.584 0.250 0.000 1.072 72 A CA -0.560 51.646 52.037 0.281 0.000 0.691 72 A CB 1.646 20.798 19.000 0.253 0.000 1.291 72 A HN 0.630 nan 8.150 nan 0.000 0.404 73 V N 2.710 122.752 119.914 0.213 0.000 2.320 73 V HA 0.210 4.275 4.120 -0.092 0.000 0.268 73 V C 1.432 177.570 176.094 0.074 0.000 1.021 73 V CA 0.297 62.683 62.300 0.144 0.000 0.813 73 V CB 0.265 32.184 31.823 0.160 0.000 1.054 73 V HN 1.243 nan 8.190 nan 0.000 0.444 74 T N 0.126 114.764 114.554 0.139 0.000 2.721 74 T HA -0.250 4.044 4.350 -0.092 0.000 0.268 74 T C 1.991 176.688 174.700 -0.006 0.000 1.038 74 T CA 2.118 64.302 62.100 0.140 0.000 1.145 74 T CB -0.255 68.679 68.868 0.110 0.000 0.858 74 T HN 0.511 nan 8.240 nan 0.000 0.459 75 S N 2.528 118.222 115.700 -0.010 0.000 2.378 75 S HA -0.078 4.337 4.470 -0.092 0.000 0.229 75 S C 2.273 176.821 174.600 -0.088 0.000 1.052 75 S CA 1.479 59.658 58.200 -0.036 0.000 1.084 75 S CB -0.788 62.404 63.200 -0.013 0.000 0.950 75 S HN 0.890 nan 8.310 nan 0.000 0.440 76 A N 0.115 122.862 122.820 -0.121 0.000 2.423 76 A HA 0.408 4.673 4.320 -0.092 0.000 0.246 76 A C 0.321 177.693 177.584 -0.353 0.000 1.278 76 A CA -0.279 51.651 52.037 -0.178 0.000 0.903 76 A CB -0.297 18.633 19.000 -0.116 0.000 0.997 76 A HN 0.424 nan 8.150 nan 0.000 0.510 77 N N -0.053 118.335 118.700 -0.521 0.000 2.738 77 N HA -0.119 4.566 4.740 -0.092 0.000 0.249 77 N C -0.670 174.036 175.510 -1.341 0.000 1.047 77 N CA 1.586 53.935 53.050 -1.168 0.000 0.707 77 N CB -1.574 36.462 38.487 -0.752 0.000 0.937 77 N HN 0.395 nan 8.380 nan 0.000 0.545 78 T N -0.521 113.474 114.554 -0.931 0.000 2.861 78 T HA 0.808 5.103 4.350 -0.092 0.000 0.287 78 T C -0.063 174.424 174.700 -0.356 0.000 1.003 78 T CA -0.189 61.548 62.100 -0.605 0.000 0.977 78 T CB 1.951 70.522 68.868 -0.495 0.000 0.996 78 T HN 0.333 nan 8.240 nan 0.000 0.448 79 A N 2.647 125.344 122.820 -0.205 0.000 2.325 79 A HA 0.875 5.140 4.320 -0.092 0.000 0.333 79 A C -1.664 175.879 177.584 -0.068 0.000 1.155 79 A CA -0.609 51.483 52.037 0.092 0.000 0.814 79 A CB 0.730 19.959 19.000 0.381 0.000 1.206 79 A HN 0.791 nan 8.150 nan 0.000 0.482 80 Y N -0.003 120.489 120.300 0.319 0.000 2.457 80 Y HA 0.628 5.127 4.550 -0.085 0.000 0.343 80 Y C -0.109 175.656 175.900 -0.226 0.000 0.994 80 Y CA -0.541 57.614 58.100 0.090 0.000 1.031 80 Y CB 2.393 40.867 38.460 0.024 0.000 1.246 80 Y HN 0.753 nan 8.280 nan 0.000 0.449 81 M N 2.780 122.125 119.600 -0.424 0.000 2.395 81 M HA 0.498 4.923 4.480 -0.092 0.000 0.307 81 M C -1.577 174.489 176.300 -0.390 0.000 1.091 81 M CA -0.407 54.446 55.300 -0.744 0.000 0.919 81 M CB 1.947 33.576 32.600 -1.618 0.000 1.662 81 M HN 0.830 nan 8.290 nan 0.000 0.440 82 E N 4.832 124.869 120.200 -0.271 0.000 2.199 82 E HA 0.520 4.814 4.350 -0.092 0.000 0.265 82 E C -1.933 174.567 176.600 -0.167 0.000 0.882 82 E CA -0.587 55.704 56.400 -0.181 0.000 0.759 82 E CB 1.555 31.186 29.700 -0.114 0.000 1.148 82 E HN 0.750 nan 8.360 nan 0.000 0.412 83 L N 3.745 124.869 121.223 -0.165 0.000 2.305 83 L HA 0.421 4.706 4.340 -0.092 0.000 0.284 83 L C 0.072 176.904 176.870 -0.063 0.000 1.013 83 L CA -0.612 54.159 54.840 -0.115 0.000 0.819 83 L CB 1.583 43.541 42.059 -0.167 0.000 1.227 83 L HN 0.548 nan 8.230 nan 0.000 0.417 84 S N 0.359 116.038 115.700 -0.035 0.000 2.747 84 S HA 0.446 4.861 4.470 -0.092 0.000 0.300 84 S C 0.385 174.979 174.600 -0.009 0.000 1.121 84 S CA -0.695 57.490 58.200 -0.025 0.000 0.995 84 S CB 1.586 64.768 63.200 -0.030 0.000 1.113 84 S HN 0.565 nan 8.310 nan 0.000 0.547 85 S N 0.254 115.949 115.700 -0.008 0.000 3.378 85 S HA -0.128 4.287 4.470 -0.092 0.000 0.365 85 S C 0.235 174.842 174.600 0.012 0.000 0.951 85 S CA 0.182 58.382 58.200 -0.001 0.000 1.274 85 S CB -1.950 61.247 63.200 -0.006 0.000 0.915 85 S HN 0.585 nan 8.310 nan 0.000 0.513 86 L N 1.409 122.643 121.223 0.018 0.000 2.514 86 L HA 0.199 4.484 4.340 -0.092 0.000 0.280 86 L C 1.259 178.154 176.870 0.042 0.000 1.223 86 L CA 0.489 55.351 54.840 0.037 0.000 0.864 86 L CB 0.197 42.281 42.059 0.042 0.000 1.118 86 L HN 0.576 nan 8.230 nan 0.000 0.494 87 T N -1.998 112.590 114.554 0.056 0.000 2.888 87 T HA 0.277 4.572 4.350 -0.092 0.000 0.288 87 T C 0.763 175.505 174.700 0.071 0.000 1.063 87 T CA -0.951 61.179 62.100 0.051 0.000 1.010 87 T CB 1.270 70.162 68.868 0.040 0.000 1.214 87 T HN 0.451 nan 8.240 nan 0.000 0.533 88 N N 0.376 119.112 118.700 0.061 0.000 2.289 88 N HA -0.098 4.587 4.740 -0.092 0.000 0.184 88 N C 1.252 176.815 175.510 0.088 0.000 1.016 88 N CA 1.021 54.115 53.050 0.073 0.000 0.872 88 N CB -0.167 38.352 38.487 0.053 0.000 0.973 88 N HN 0.631 nan 8.380 nan 0.000 0.433 89 E N 0.870 121.118 120.200 0.080 0.000 2.338 89 E HA -0.084 4.211 4.350 -0.092 0.000 0.197 89 E C 0.791 177.473 176.600 0.137 0.000 1.007 89 E CA 0.669 57.123 56.400 0.090 0.000 0.849 89 E CB -0.055 29.684 29.700 0.066 0.000 0.774 89 E HN 0.308 nan 8.360 nan 0.000 0.506 90 D N -0.266 120.231 120.400 0.162 0.000 2.349 90 D HA 0.038 4.622 4.640 -0.092 0.000 0.215 90 D C -0.114 176.363 176.300 0.295 0.000 1.016 90 D CA 0.233 54.387 54.000 0.257 0.000 0.870 90 D CB 0.134 41.064 40.800 0.216 0.000 0.917 90 D HN -0.063 nan 8.370 nan 0.000 0.524 91 S N 0.627 116.447 115.700 0.201 0.000 2.516 91 S HA 0.486 4.901 4.470 -0.092 0.000 0.282 91 S C 0.347 175.026 174.600 0.131 0.000 1.286 91 S CA -0.242 58.072 58.200 0.189 0.000 1.066 91 S CB 1.139 64.433 63.200 0.156 0.000 0.884 91 S HN 0.385 nan 8.310 nan 0.000 0.491 92 A N 2.145 125.029 122.820 0.106 0.000 2.402 92 A HA 0.509 4.774 4.320 -0.092 0.000 0.295 92 A C -0.821 176.676 177.584 -0.146 0.000 1.001 92 A CA -0.574 51.410 52.037 -0.087 0.000 0.592 92 A CB 0.044 18.877 19.000 -0.279 0.000 1.404 92 A HN 1.315 nan 8.150 nan 0.000 0.493 93 V N -1.197 118.572 119.914 -0.242 0.000 2.481 93 V HA 0.846 4.911 4.120 -0.092 0.000 0.286 93 V C -0.992 174.841 176.094 -0.434 0.000 1.042 93 V CA -0.535 61.619 62.300 -0.244 0.000 0.928 93 V CB 0.759 32.395 31.823 -0.311 0.000 0.986 93 V HN 0.875 nan 8.190 nan 0.000 0.462 94 Y N 4.047 124.264 120.300 -0.137 0.000 2.352 94 Y HA 0.721 5.215 4.550 -0.094 0.000 0.339 94 Y C -0.471 175.429 175.900 -0.000 0.000 0.992 94 Y CA -0.571 57.537 58.100 0.013 0.000 1.100 94 Y CB 1.788 40.331 38.460 0.137 0.000 1.192 94 Y HN 0.685 nan 8.280 nan 0.000 0.458 95 Y N 1.646 122.160 120.300 0.356 0.000 2.446 95 Y HA 0.585 5.077 4.550 -0.095 0.000 0.338 95 Y C 0.198 176.120 175.900 0.037 0.000 1.055 95 Y CA -1.347 56.910 58.100 0.261 0.000 1.101 95 Y CB 1.375 40.085 38.460 0.417 0.000 1.221 95 Y HN 0.723 nan 8.280 nan 0.000 0.460 96 c N 0.554 119.132 118.600 -0.036 0.000 2.454 96 c HA 0.986 5.501 4.570 -0.092 0.000 0.336 96 c C -0.166 173.711 174.090 -0.354 0.000 1.189 96 c CA -0.736 55.241 56.329 -0.586 0.000 1.877 96 c CB 0.600 42.517 42.510 -0.987 0.000 2.348 96 c HN 0.970 nan 8.230 nan 0.000 0.508 97 S N 1.085 116.531 115.700 -0.423 0.000 2.595 97 S HA 0.738 5.153 4.470 -0.092 0.000 0.270 97 S C -1.694 172.782 174.600 -0.207 0.000 1.145 97 S CA -0.558 57.394 58.200 -0.412 0.000 0.825 97 S CB 0.874 63.451 63.200 -1.037 0.000 1.107 97 S HN 0.821 nan 8.310 nan 0.000 0.461 98 I N 1.177 121.628 120.570 -0.199 0.000 2.406 98 I HA 0.632 4.747 4.170 -0.092 0.000 0.290 98 I C -1.006 174.978 176.117 -0.221 0.000 0.999 98 I CA -0.926 60.303 61.300 -0.118 0.000 1.124 98 I CB 1.331 39.162 38.000 -0.282 0.000 1.289 98 I HN 0.717 nan 8.210 nan 0.000 0.441 99 I N 7.224 127.695 120.570 -0.164 0.000 2.571 99 I HA 0.307 4.422 4.170 -0.092 0.000 0.286 99 I C -1.700 174.239 176.117 -0.297 0.000 1.134 99 I CA -0.794 60.268 61.300 -0.397 0.000 1.052 99 I CB 1.772 39.456 38.000 -0.526 0.000 1.237 99 I HN 0.380 nan 8.210 nan 0.000 0.435 100 Y N 6.175 126.086 120.300 -0.649 0.000 2.399 100 Y HA 0.429 4.924 4.550 -0.091 0.000 0.327 100 Y C -1.137 174.438 175.900 -0.542 0.000 1.111 100 Y CA -0.858 56.983 58.100 -0.431 0.000 1.047 100 Y CB 1.503 39.996 38.460 0.056 0.000 1.259 100 Y HN 0.436 nan 8.280 nan 0.000 0.434 101 F N 1.739 121.418 119.950 -0.451 0.000 2.706 101 F HA 0.272 4.746 4.527 -0.089 0.000 0.313 101 F C 0.915 176.524 175.800 -0.318 0.000 1.096 101 F CA -0.222 57.617 58.000 -0.269 0.000 1.219 101 F CB 0.520 39.392 39.000 -0.213 0.000 1.051 101 F HN 0.407 nan 8.300 nan 0.000 0.568 102 D N -0.774 119.296 120.400 -0.551 0.000 2.340 102 D HA 0.009 4.594 4.640 -0.092 0.000 0.217 102 D C -0.384 175.934 176.300 0.030 0.000 1.081 102 D CA 0.371 54.195 54.000 -0.292 0.000 0.842 102 D CB 0.074 40.629 40.800 -0.409 0.000 0.934 102 D HN 0.111 nan 8.370 nan 0.000 0.511 103 Y N 1.126 121.580 120.300 0.257 0.000 2.454 103 Y HA 0.400 4.894 4.550 -0.092 0.000 0.345 103 Y C 1.448 177.459 175.900 0.185 0.000 0.970 103 Y CA -1.404 56.870 58.100 0.291 0.000 1.204 103 Y CB 0.830 39.532 38.460 0.402 0.000 1.122 103 Y HN -0.129 nan 8.280 nan 0.000 0.514 104 A N 2.820 125.808 122.820 0.280 0.000 1.970 104 A HA -0.328 3.937 4.320 -0.092 0.000 0.227 104 A C 2.034 179.661 177.584 0.072 0.000 1.568 104 A CA 2.652 54.772 52.037 0.138 0.000 0.813 104 A CB -0.746 18.310 19.000 0.094 0.000 0.833 104 A HN 0.766 nan 8.150 nan 0.000 0.492 105 D N -1.771 118.628 120.400 -0.002 0.000 2.263 105 D HA -0.016 4.568 4.640 -0.092 0.000 0.208 105 D C -0.402 175.618 176.300 -0.467 0.000 0.971 105 D CA 0.990 54.836 54.000 -0.256 0.000 0.867 105 D CB -0.105 40.502 40.800 -0.323 0.000 0.929 105 D HN 0.319 nan 8.370 nan 0.000 0.492 106 F N 0.723 120.777 119.950 0.173 0.000 2.612 106 F HA 0.272 4.752 4.527 -0.078 0.000 0.332 106 F C -0.079 175.858 175.800 0.230 0.000 1.167 106 F CA -1.043 57.064 58.000 0.178 0.000 0.970 106 F CB 1.330 40.423 39.000 0.155 0.000 1.234 106 F HN -0.319 nan 8.300 nan 0.000 0.453 107 I N 4.982 125.773 120.570 0.369 0.000 2.441 107 I HA 0.251 4.365 4.170 -0.092 0.000 0.287 107 I C -0.029 176.181 176.117 0.154 0.000 1.049 107 I CA -0.352 61.105 61.300 0.261 0.000 1.381 107 I CB 0.897 39.037 38.000 0.233 0.000 1.409 107 I HN 0.401 nan 8.210 nan 0.000 0.523 108 M N 5.866 125.477 119.600 0.019 0.000 2.101 108 M HA 0.324 4.748 4.480 -0.092 0.000 0.340 108 M C -0.459 175.617 176.300 -0.375 0.000 1.057 108 M CA -0.166 55.040 55.300 -0.156 0.000 0.984 108 M CB 0.928 33.337 32.600 -0.319 0.000 1.560 108 M HN 0.413 nan 8.290 nan 0.000 0.435 109 D N 4.476 124.491 120.400 -0.641 0.000 2.351 109 D HA 0.273 4.858 4.640 -0.092 0.000 0.235 109 D C -2.072 173.807 176.300 -0.701 0.000 1.331 109 D CA -0.004 53.706 54.000 -0.482 0.000 0.959 109 D CB 0.774 41.464 40.800 -0.183 0.000 1.432 109 D HN 0.448 nan 8.370 nan 0.000 0.544 110 Y N 0.801 121.093 120.300 -0.012 0.000 2.470 110 Y HA 0.566 5.072 4.550 -0.072 0.000 0.341 110 Y C -0.611 175.341 175.900 0.086 0.000 1.021 110 Y CA -0.896 57.258 58.100 0.090 0.000 1.025 110 Y CB 1.383 39.823 38.460 -0.034 0.000 1.266 110 Y HN 0.111 nan 8.280 nan 0.000 0.448 111 W N 0.870 122.212 121.300 0.069 0.000 2.706 111 W HA 0.736 5.339 4.660 -0.095 0.000 0.346 111 W C 0.431 176.997 176.519 0.077 0.000 1.071 111 W CA -1.294 56.064 57.345 0.021 0.000 1.206 111 W CB 1.358 30.757 29.460 -0.102 0.000 1.413 111 W HN 0.706 nan 8.180 nan 0.000 0.542 112 G N 0.625 109.619 108.800 0.324 0.000 2.588 112 G HA2 0.275 4.180 3.960 -0.092 0.000 0.278 112 G HA3 0.275 4.180 3.960 -0.092 0.000 0.278 112 G C 0.191 175.297 174.900 0.344 0.000 1.307 112 G CA -0.364 44.889 45.100 0.255 0.000 1.016 112 G HN 0.488 nan 8.290 nan 0.000 0.503 113 Q N -0.690 119.259 119.800 0.248 0.000 2.369 113 Q HA 0.353 4.637 4.340 -0.092 0.000 0.206 113 Q C 1.166 177.339 176.000 0.288 0.000 0.963 113 Q CA 0.465 56.414 55.803 0.243 0.000 0.894 113 Q CB -0.366 28.455 28.738 0.138 0.000 0.965 113 Q HN 1.452 nan 8.270 nan 0.000 0.475 114 G N -0.541 108.406 108.800 0.245 0.000 2.719 114 G HA2 -0.074 3.831 3.960 -0.092 0.000 0.686 114 G HA3 -0.074 3.831 3.960 -0.092 0.000 0.686 114 G C -0.740 174.144 174.900 -0.026 0.000 1.201 114 G CA -0.494 44.560 45.100 -0.076 0.000 0.768 114 G HN 0.065 nan 8.290 nan 0.000 0.629 115 T N 2.311 116.865 114.554 -0.001 0.000 2.791 115 T HA 0.610 4.905 4.350 -0.092 0.000 0.288 115 T C 0.500 175.253 174.700 0.089 0.000 0.999 115 T CA -0.118 62.028 62.100 0.077 0.000 0.952 115 T CB 1.442 70.401 68.868 0.152 0.000 0.938 115 T HN 0.741 nan 8.240 nan 0.000 0.444 116 T N 3.466 118.051 114.554 0.053 0.000 2.814 116 T HA 0.387 4.682 4.350 -0.092 0.000 0.297 116 T C 0.025 174.791 174.700 0.111 0.000 0.956 116 T CA -0.243 61.896 62.100 0.065 0.000 1.123 116 T CB 0.366 69.248 68.868 0.023 0.000 0.902 116 T HN 0.310 nan 8.240 nan 0.000 0.528 117 V N 4.467 124.487 119.914 0.177 0.000 2.444 117 V HA 0.418 4.482 4.120 -0.092 0.000 0.294 117 V C 0.197 176.394 176.094 0.172 0.000 1.022 117 V CA -0.741 61.667 62.300 0.180 0.000 0.850 117 V CB 1.943 33.917 31.823 0.252 0.000 0.992 117 V HN 0.910 nan 8.190 nan 0.000 0.426 118 T N 4.556 119.197 114.554 0.145 0.000 2.791 118 T HA 0.486 4.780 4.350 -0.092 0.000 0.288 118 T C -0.280 174.541 174.700 0.202 0.000 0.999 118 T CA -0.317 61.894 62.100 0.184 0.000 0.952 118 T CB 1.459 70.446 68.868 0.198 0.000 0.938 118 T HN 0.327 nan 8.240 nan 0.000 0.444 119 V N 3.503 123.529 119.914 0.187 0.000 2.407 119 V HA 0.793 4.857 4.120 -0.092 0.000 0.278 119 V C 0.281 176.472 176.094 0.163 0.000 1.037 119 V CA -0.197 62.196 62.300 0.155 0.000 0.900 119 V CB 1.258 33.152 31.823 0.119 0.000 0.983 119 V HN 0.946 nan 8.190 nan 0.000 0.459 120 S N 2.786 118.576 115.700 0.150 0.000 2.611 120 S HA 0.358 4.773 4.470 -0.092 0.000 0.270 120 S C 0.208 174.808 174.600 0.001 0.000 1.131 120 S CA 0.112 58.355 58.200 0.070 0.000 0.826 120 S CB 1.840 65.101 63.200 0.102 0.000 1.095 120 S HN 1.024 nan 8.310 nan 0.000 0.461 121 S N 1.168 116.807 115.700 -0.102 0.000 2.602 121 S HA 0.612 5.027 4.470 -0.092 0.000 0.240 121 S C 0.545 175.027 174.600 -0.197 0.000 0.992 121 S CA 0.186 58.328 58.200 -0.098 0.000 0.971 121 S CB 0.155 63.314 63.200 -0.069 0.000 0.855 121 S HN 1.197 nan 8.310 nan 0.000 0.481 122 A N 2.449 125.003 122.820 -0.443 0.000 2.371 122 A HA 0.541 4.806 4.320 -0.092 0.000 0.257 122 A C 0.326 177.693 177.584 -0.361 0.000 1.089 122 A CA -0.737 50.931 52.037 -0.614 0.000 0.794 122 A CB 0.272 18.500 19.000 -1.286 0.000 1.029 122 A HN 0.693 nan 8.150 nan 0.000 0.488 123 K N 1.104 121.428 120.400 -0.128 0.000 2.118 123 K HA 0.464 4.729 4.320 -0.092 0.000 0.267 123 K C -0.494 176.265 176.600 0.266 0.000 0.991 123 K CA -0.336 55.997 56.287 0.077 0.000 0.916 123 K CB 0.584 33.113 32.500 0.049 0.000 1.041 123 K HN 0.432 nan 8.250 nan 0.000 0.455 124 T N 2.551 117.300 114.554 0.326 0.000 2.905 124 T HA 0.055 4.350 4.350 -0.092 0.000 0.299 124 T C -0.476 174.396 174.700 0.286 0.000 1.024 124 T CA 0.131 62.441 62.100 0.349 0.000 1.151 124 T CB 0.143 69.121 68.868 0.183 0.000 0.987 124 T HN 0.655 nan 8.240 nan 0.000 0.535 125 T N 2.200 116.977 114.554 0.372 0.000 3.071 125 T HA 0.579 4.874 4.350 -0.092 0.000 0.311 125 T C -0.029 174.877 174.700 0.344 0.000 1.042 125 T CA -0.798 61.475 62.100 0.288 0.000 1.028 125 T CB 1.448 70.455 68.868 0.230 0.000 1.068 125 T HN 0.784 nan 8.240 nan 0.000 0.451 126 A N 5.048 128.023 122.820 0.258 0.000 2.445 126 A HA 0.629 4.894 4.320 -0.092 0.000 0.242 126 A C -2.001 175.649 177.584 0.110 0.000 1.075 126 A CA -1.028 51.156 52.037 0.244 0.000 0.777 126 A CB -0.264 18.825 19.000 0.148 0.000 1.013 126 A HN 0.561 nan 8.150 nan 0.000 0.493 127 P HA 0.235 nan 4.420 nan 0.000 0.276 127 P C -0.620 176.637 177.300 -0.071 0.000 1.244 127 P CA -0.280 62.816 63.100 -0.007 0.000 0.801 127 P CB 1.102 32.717 31.700 -0.141 0.000 1.006 128 S N 0.345 115.969 115.700 -0.126 0.000 2.442 128 S HA 0.369 4.783 4.470 -0.092 0.000 0.297 128 S C -0.102 174.164 174.600 -0.556 0.000 1.131 128 S CA -0.597 57.401 58.200 -0.338 0.000 1.092 128 S CB 0.763 63.756 63.200 -0.345 0.000 0.998 128 S HN 0.204 nan 8.310 nan 0.000 0.478 129 V N 4.747 124.334 119.914 -0.545 0.000 2.357 129 V HA 0.416 4.480 4.120 -0.092 0.000 0.284 129 V C -1.392 174.454 176.094 -0.414 0.000 1.018 129 V CA -0.650 61.402 62.300 -0.414 0.000 0.841 129 V CB 0.385 32.077 31.823 -0.220 0.000 0.991 129 V HN 0.773 nan 8.190 nan 0.000 0.437 130 Y N 6.217 126.532 120.300 0.025 0.000 2.364 130 Y HA 0.526 5.021 4.550 -0.091 0.000 0.340 130 Y C -2.145 173.784 175.900 0.048 0.000 0.975 130 Y CA -3.406 54.716 58.100 0.037 0.000 1.089 130 Y CB 1.808 40.294 38.460 0.043 0.000 1.192 130 Y HN 0.418 nan 8.280 nan 0.000 0.454 131 P HA 0.205 nan 4.420 nan 0.000 0.276 131 P C -0.923 176.475 177.300 0.163 0.000 1.230 131 P CA -0.026 63.176 63.100 0.170 0.000 0.776 131 P CB 1.370 33.164 31.700 0.156 0.000 0.888 132 L N 2.857 124.171 121.223 0.151 0.000 2.313 132 L HA 0.543 4.828 4.340 -0.092 0.000 0.273 132 L C 0.695 177.587 176.870 0.036 0.000 1.028 132 L CA -0.769 54.131 54.840 0.101 0.000 0.871 132 L CB 1.267 43.392 42.059 0.109 0.000 1.242 132 L HN 0.365 nan 8.230 nan 0.000 0.434 133 A N 4.502 127.347 122.820 0.042 0.000 2.279 133 A HA 0.824 5.088 4.320 -0.092 0.000 0.303 133 A C -2.330 175.252 177.584 -0.003 0.000 1.108 133 A CA -1.356 50.682 52.037 0.001 0.000 0.830 133 A CB 0.170 19.269 19.000 0.166 0.000 1.106 133 A HN 0.445 nan 8.150 nan 0.000 0.493 134 P HA 0.185 nan 4.420 nan 0.000 0.269 134 P C -0.159 177.180 177.300 0.066 0.000 1.209 134 P CA -0.222 62.885 63.100 0.011 0.000 0.776 134 P CB 0.522 32.242 31.700 0.033 0.000 0.876 135 V N 4.101 124.041 119.914 0.045 0.000 2.740 135 V HA -0.014 4.051 4.120 -0.092 0.000 0.303 135 V C -0.024 176.105 176.094 0.058 0.000 1.054 135 V CA -0.461 61.867 62.300 0.046 0.000 1.106 135 V CB 0.014 31.855 31.823 0.029 0.000 0.957 135 V HN 0.733 nan 8.190 nan 0.000 0.486 136 C N 6.259 125.592 119.300 0.055 0.000 2.067 136 C HA 0.309 4.714 4.460 -0.092 0.000 0.397 136 C C 1.816 176.835 174.990 0.048 0.000 1.545 136 C CA 0.842 59.892 59.018 0.054 0.000 1.460 136 C CB -1.633 26.131 27.740 0.039 0.000 2.591 136 C HN 1.720 nan 8.230 nan 0.000 0.585 137 G N 3.090 111.922 108.800 0.054 0.000 2.205 137 G HA2 -0.270 3.635 3.960 -0.092 0.000 0.261 137 G HA3 -0.270 3.635 3.960 -0.092 0.000 0.261 137 G C 0.002 174.932 174.900 0.051 0.000 0.980 137 G CA 0.524 45.651 45.100 0.045 0.000 0.632 137 G HN 0.864 nan 8.290 nan 0.000 0.533 138 D N 1.518 121.955 120.400 0.061 0.000 2.671 138 D HA 0.444 5.029 4.640 -0.092 0.000 0.228 138 D C 1.381 177.729 176.300 0.080 0.000 1.102 138 D CA 0.967 55.002 54.000 0.058 0.000 1.044 138 D CB -0.524 40.305 40.800 0.049 0.000 1.113 138 D HN 0.423 nan 8.370 nan 0.000 0.480 139 T N -2.157 112.440 114.554 0.072 0.000 3.604 139 T HA 0.071 4.366 4.350 -0.092 0.000 0.305 139 T C 1.144 175.878 174.700 0.057 0.000 0.978 139 T CA -0.014 62.137 62.100 0.084 0.000 0.999 139 T CB -0.125 68.801 68.868 0.097 0.000 1.204 139 T HN 0.140 nan 8.240 nan 0.000 0.476 140 T N -1.938 112.642 114.554 0.042 0.000 3.014 140 T HA 0.411 4.706 4.350 -0.092 0.000 0.250 140 T C 1.393 176.110 174.700 0.027 0.000 1.060 140 T CA 0.414 62.533 62.100 0.031 0.000 1.040 140 T CB -0.159 68.723 68.868 0.024 0.000 0.971 140 T HN 0.508 nan 8.240 nan 0.000 0.497 141 G N 1.385 110.201 108.800 0.028 0.000 2.683 141 G HA2 0.346 4.251 3.960 -0.092 0.000 0.260 141 G HA3 0.346 4.251 3.960 -0.092 0.000 0.260 141 G C 1.130 176.043 174.900 0.023 0.000 1.238 141 G CA 0.092 45.205 45.100 0.021 0.000 0.934 141 G HN 0.395 nan 8.290 nan 0.000 0.534 142 S N -1.512 114.198 115.700 0.016 0.000 2.436 142 S HA 0.073 4.488 4.470 -0.092 0.000 0.228 142 S C 1.329 175.939 174.600 0.017 0.000 1.014 142 S CA 0.922 59.131 58.200 0.016 0.000 0.950 142 S CB -0.315 62.891 63.200 0.010 0.000 0.784 142 S HN 1.115 nan 8.310 nan 0.000 0.504 143 S N -0.300 115.408 115.700 0.012 0.000 2.715 143 S HA 0.822 5.236 4.470 -0.092 0.000 0.307 143 S C -0.892 173.711 174.600 0.006 0.000 1.119 143 S CA -0.543 57.660 58.200 0.005 0.000 0.937 143 S CB 1.718 64.912 63.200 -0.010 0.000 1.150 143 S HN 0.708 nan 8.310 nan 0.000 0.521 144 V N 0.471 120.376 119.914 -0.015 0.000 2.932 144 V HA 0.675 4.740 4.120 -0.092 0.000 0.307 144 V C -1.250 174.775 176.094 -0.115 0.000 1.147 144 V CA -0.189 62.090 62.300 -0.034 0.000 0.951 144 V CB 2.167 34.004 31.823 0.024 0.000 1.031 144 V HN 1.154 nan 8.190 nan 0.000 0.426 145 T N 7.255 121.731 114.554 -0.130 0.000 2.824 145 T HA 0.767 5.061 4.350 -0.092 0.000 0.280 145 T C -0.868 173.682 174.700 -0.250 0.000 0.995 145 T CA -0.249 61.748 62.100 -0.173 0.000 1.009 145 T CB 1.261 70.076 68.868 -0.088 0.000 0.955 145 T HN 0.434 nan 8.240 nan 0.000 0.452 146 L N 1.766 122.786 121.223 -0.338 0.000 2.279 146 L HA 0.931 5.216 4.340 -0.092 0.000 0.262 146 L C 0.621 177.386 176.870 -0.176 0.000 1.019 146 L CA -0.373 54.260 54.840 -0.346 0.000 0.823 146 L CB 1.892 43.623 42.059 -0.547 0.000 1.358 146 L HN 0.855 nan 8.230 nan 0.000 0.432 147 G N -1.250 107.570 108.800 0.034 0.000 2.725 147 G HA2 0.595 4.499 3.960 -0.092 0.000 0.288 147 G HA3 0.595 4.499 3.960 -0.092 0.000 0.288 147 G C -2.070 173.082 174.900 0.421 0.000 1.399 147 G CA -0.483 44.767 45.100 0.250 0.000 0.859 147 G HN 0.663 nan 8.290 nan 0.000 0.479 148 c N 0.905 119.739 118.600 0.391 0.000 2.607 148 c HA 0.689 5.203 4.570 -0.092 0.000 0.350 148 c C -0.688 173.501 174.090 0.165 0.000 1.101 148 c CA -0.707 55.746 56.329 0.208 0.000 1.282 148 c CB -0.062 42.431 42.510 -0.028 0.000 1.825 148 c HN 0.798 nan 8.230 nan 0.000 0.460 149 L N 7.102 128.414 121.223 0.149 0.000 2.280 149 L HA 0.726 5.011 4.340 -0.092 0.000 0.287 149 L C -0.844 176.073 176.870 0.079 0.000 1.023 149 L CA -0.262 54.674 54.840 0.160 0.000 0.819 149 L CB 1.259 43.463 42.059 0.242 0.000 1.212 149 L HN 0.554 nan 8.230 nan 0.000 0.420 150 V N 5.629 125.593 119.914 0.084 0.000 2.328 150 V HA 0.420 4.485 4.120 -0.092 0.000 0.278 150 V C -0.133 176.063 176.094 0.169 0.000 1.021 150 V CA -0.570 61.764 62.300 0.057 0.000 0.838 150 V CB 1.339 33.190 31.823 0.047 0.000 0.999 150 V HN 0.670 nan 8.190 nan 0.000 0.447 151 K N 3.202 123.663 120.400 0.101 0.000 2.422 151 K HA 0.644 4.909 4.320 -0.092 0.000 0.251 151 K C 0.429 177.087 176.600 0.096 0.000 0.933 151 K CA 0.028 56.386 56.287 0.118 0.000 0.798 151 K CB 1.887 34.482 32.500 0.158 0.000 1.238 151 K HN 0.968 nan 8.250 nan 0.000 0.428 152 G N 3.364 112.184 108.800 0.033 0.000 2.326 152 G HA2 -0.253 3.652 3.960 -0.092 0.000 0.286 152 G HA3 -0.253 3.652 3.960 -0.092 0.000 0.286 152 G C -1.024 173.927 174.900 0.084 0.000 1.096 152 G CA 0.824 45.937 45.100 0.022 0.000 1.003 152 G HN 0.622 nan 8.290 nan 0.000 0.503 153 Y N -1.816 118.523 120.300 0.065 0.000 2.536 153 Y HA 0.887 5.382 4.550 -0.092 0.000 0.347 153 Y C -0.752 175.314 175.900 0.276 0.000 1.000 153 Y CA -3.482 54.636 58.100 0.030 0.000 1.051 153 Y CB 1.600 39.879 38.460 -0.301 0.000 1.259 153 Y HN 0.574 nan 8.280 nan 0.000 0.468 154 F N 4.393 124.573 119.950 0.383 0.000 2.635 154 F HA 0.679 5.152 4.527 -0.091 0.000 0.314 154 F C -3.004 173.074 175.800 0.463 0.000 1.119 154 F CA -2.022 56.230 58.000 0.420 0.000 1.000 154 F CB 2.411 41.545 39.000 0.222 0.000 1.278 154 F HN 0.479 nan 8.300 nan 0.000 0.446 155 P HA 0.313 nan 4.420 nan 0.000 0.332 155 P C -1.412 175.848 177.300 -0.067 0.000 1.298 155 P CA -0.176 62.297 63.100 -1.046 0.000 0.755 155 P CB 1.584 32.579 31.700 -1.175 0.000 1.465 156 E N -0.596 119.502 120.200 -0.170 0.000 2.285 156 E HA 0.566 4.861 4.350 -0.092 0.000 0.254 156 E C -2.101 174.453 176.600 -0.077 0.000 1.011 156 E CA -2.004 54.367 56.400 -0.048 0.000 0.873 156 E CB -0.194 29.375 29.700 -0.218 0.000 1.229 156 E HN 0.292 nan 8.360 nan 0.000 0.422 157 P HA 0.205 nan 4.420 nan 0.000 0.289 157 P C -0.734 176.518 177.300 -0.080 0.000 1.299 157 P CA -0.516 62.545 63.100 -0.065 0.000 0.766 157 P CB 0.887 32.549 31.700 -0.063 0.000 1.226 158 V N -0.855 118.948 119.914 -0.184 0.000 2.789 158 V HA 0.323 4.388 4.120 -0.092 0.000 0.311 158 V C -0.249 175.737 176.094 -0.180 0.000 1.073 158 V CA -0.371 61.752 62.300 -0.293 0.000 0.921 158 V CB 2.278 33.704 31.823 -0.661 0.000 1.009 158 V HN 0.581 nan 8.190 nan 0.000 0.426 159 T N 6.125 120.586 114.554 -0.154 0.000 2.821 159 T HA 0.407 4.702 4.350 -0.092 0.000 0.307 159 T C -0.701 173.909 174.700 -0.150 0.000 1.034 159 T CA -0.210 61.818 62.100 -0.121 0.000 0.953 159 T CB 0.638 69.452 68.868 -0.090 0.000 0.968 159 T HN 0.322 nan 8.240 nan 0.000 0.462 160 L N 4.150 125.282 121.223 -0.153 0.000 2.289 160 L HA 0.681 4.966 4.340 -0.092 0.000 0.285 160 L C -0.283 176.460 176.870 -0.211 0.000 1.049 160 L CA 0.172 54.885 54.840 -0.211 0.000 0.804 160 L CB 1.026 42.976 42.059 -0.182 0.000 1.195 160 L HN 0.554 nan 8.230 nan 0.000 0.428 161 T N 3.817 118.187 114.554 -0.306 0.000 2.903 161 T HA 0.453 4.748 4.350 -0.092 0.000 0.299 161 T C -1.539 172.918 174.700 -0.405 0.000 1.093 161 T CA -0.216 61.746 62.100 -0.231 0.000 1.002 161 T CB 1.141 69.934 68.868 -0.125 0.000 1.127 161 T HN 0.536 nan 8.240 nan 0.000 0.488 162 W N 2.298 123.578 121.300 -0.033 0.000 2.475 162 W HA 0.438 5.042 4.660 -0.092 0.000 0.317 162 W C 0.305 176.815 176.519 -0.016 0.000 1.046 162 W CA -0.479 56.850 57.345 -0.026 0.000 1.215 162 W CB 0.647 30.085 29.460 -0.037 0.000 1.335 162 W HN 0.670 nan 8.180 nan 0.000 0.471 163 N N 2.122 120.939 118.700 0.194 0.000 2.714 163 N HA -0.242 4.443 4.740 -0.092 0.000 0.253 163 N C 0.258 175.809 175.510 0.067 0.000 1.024 163 N CA 1.589 54.714 53.050 0.124 0.000 0.726 163 N CB -1.673 36.898 38.487 0.141 0.000 0.908 163 N HN 0.525 nan 8.380 nan 0.000 0.542 164 S N -2.827 112.888 115.700 0.025 0.000 3.473 164 S HA -0.185 4.230 4.470 -0.092 0.000 0.339 164 S C 1.466 176.074 174.600 0.014 0.000 1.148 164 S CA 1.920 60.122 58.200 0.004 0.000 0.969 164 S CB -1.448 61.756 63.200 0.006 0.000 0.936 164 S HN 1.619 nan 8.310 nan 0.000 0.530 165 G N -0.805 108.015 108.800 0.034 0.000 2.254 165 G HA2 -0.321 3.583 3.960 -0.092 0.000 0.225 165 G HA3 -0.321 3.583 3.960 -0.092 0.000 0.225 165 G C 0.862 175.789 174.900 0.046 0.000 1.003 165 G CA 0.586 45.707 45.100 0.036 0.000 0.622 165 G HN 0.866 nan 8.290 nan 0.000 0.507 166 S N -0.298 115.432 115.700 0.049 0.000 2.419 166 S HA 0.095 4.510 4.470 -0.092 0.000 0.235 166 S C 1.019 175.647 174.600 0.048 0.000 1.019 166 S CA 0.831 59.057 58.200 0.043 0.000 0.982 166 S CB 0.018 63.245 63.200 0.045 0.000 0.789 166 S HN 0.479 nan 8.310 nan 0.000 0.490 167 L N 1.907 123.178 121.223 0.079 0.000 2.277 167 L HA 0.280 4.565 4.340 -0.092 0.000 0.284 167 L C 0.684 177.599 176.870 0.076 0.000 1.028 167 L CA -0.269 54.613 54.840 0.070 0.000 0.835 167 L CB 1.269 43.393 42.059 0.109 0.000 1.215 167 L HN 0.229 nan 8.230 nan 0.000 0.425 168 S N 0.009 115.720 115.700 0.018 0.000 2.663 168 S HA 0.075 4.490 4.470 -0.092 0.000 0.247 168 S C 0.760 175.326 174.600 -0.057 0.000 1.074 168 S CA -0.173 58.029 58.200 0.005 0.000 0.955 168 S CB 0.468 63.669 63.200 0.002 0.000 0.901 168 S HN 0.458 nan 8.310 nan 0.000 0.505 169 S N 0.971 116.631 115.700 -0.066 0.000 2.585 169 S HA 0.478 4.893 4.470 -0.092 0.000 0.273 169 S C 1.250 175.760 174.600 -0.150 0.000 1.339 169 S CA 0.655 58.798 58.200 -0.095 0.000 1.028 169 S CB -0.001 63.160 63.200 -0.065 0.000 0.906 169 S HN 1.718 nan 8.310 nan 0.000 0.528 170 G N 1.394 110.089 108.800 -0.175 0.000 2.249 170 G HA2 -0.184 3.721 3.960 -0.092 0.000 0.273 170 G HA3 -0.184 3.721 3.960 -0.092 0.000 0.273 170 G C 0.066 174.776 174.900 -0.317 0.000 1.036 170 G CA 0.486 45.462 45.100 -0.207 0.000 0.824 170 G HN 1.745 nan 8.290 nan 0.000 0.504 171 V N -2.955 116.708 119.914 -0.418 0.000 2.864 171 V HA 0.934 4.999 4.120 -0.092 0.000 0.314 171 V C -0.422 175.260 176.094 -0.686 0.000 1.073 171 V CA -1.401 60.645 62.300 -0.423 0.000 0.956 171 V CB 2.197 33.889 31.823 -0.218 0.000 1.023 171 V HN 0.383 nan 8.190 nan 0.000 0.435 172 H N 1.875 120.846 119.070 -0.166 0.000 3.172 172 H HA 0.437 4.937 4.556 -0.092 0.000 0.322 172 H C -0.946 174.074 175.328 -0.514 0.000 1.003 172 H CA -0.361 55.460 56.048 -0.379 0.000 1.466 172 H CB 1.883 31.332 29.762 -0.522 0.000 1.673 172 H HN 0.818 nan 8.280 nan 0.000 0.512 173 T N 5.107 119.502 114.554 -0.265 0.000 2.753 173 T HA 0.294 4.589 4.350 -0.092 0.000 0.297 173 T C 0.423 174.985 174.700 -0.230 0.000 0.981 173 T CA -0.472 61.543 62.100 -0.142 0.000 0.956 173 T CB -0.148 68.715 68.868 -0.009 0.000 0.936 173 T HN 0.153 nan 8.240 nan 0.000 0.463 174 F N 3.442 123.465 119.950 0.122 0.000 2.406 174 F HA 0.382 4.854 4.527 -0.092 0.000 0.327 174 F C -1.667 174.184 175.800 0.085 0.000 1.153 174 F CA -2.547 55.510 58.000 0.095 0.000 1.218 174 F CB -0.362 38.688 39.000 0.083 0.000 1.215 174 F HN 0.321 nan 8.300 nan 0.000 0.570 175 P HA 0.153 nan 4.420 nan 0.000 0.268 175 P C -0.834 176.576 177.300 0.184 0.000 1.204 175 P CA -0.206 62.992 63.100 0.165 0.000 0.768 175 P CB 0.457 32.240 31.700 0.138 0.000 0.842 176 A N 2.922 125.838 122.820 0.159 0.000 2.483 176 A HA 0.373 4.638 4.320 -0.092 0.000 0.238 176 A C -0.029 177.686 177.584 0.219 0.000 1.070 176 A CA 0.179 52.334 52.037 0.196 0.000 0.770 176 A CB 0.030 19.126 19.000 0.161 0.000 1.008 176 A HN 0.398 nan 8.150 nan 0.000 0.497 177 V N 1.915 121.962 119.914 0.222 0.000 3.040 177 V HA 0.354 4.419 4.120 -0.092 0.000 0.312 177 V C -0.697 175.463 176.094 0.110 0.000 1.115 177 V CA -0.752 61.649 62.300 0.168 0.000 0.998 177 V CB 1.912 33.790 31.823 0.091 0.000 1.042 177 V HN 0.802 nan 8.190 nan 0.000 0.433 178 L N 3.608 124.837 121.223 0.010 0.000 2.290 178 L HA 0.455 4.739 4.340 -0.092 0.000 0.284 178 L C 0.093 176.893 176.870 -0.116 0.000 1.078 178 L CA 0.421 55.162 54.840 -0.165 0.000 0.815 178 L CB 1.040 42.995 42.059 -0.172 0.000 1.162 178 L HN 0.822 nan 8.230 nan 0.000 0.435 179 Q N 3.671 123.383 119.800 -0.147 0.000 2.320 179 Q HA 0.610 4.895 4.340 -0.092 0.000 0.268 179 Q C 0.134 176.061 176.000 -0.122 0.000 1.023 179 Q CA -0.371 55.374 55.803 -0.096 0.000 0.744 179 Q CB 1.561 30.263 28.738 -0.061 0.000 1.246 179 Q HN 0.659 nan 8.270 nan 0.000 0.462 180 S N 2.419 118.057 115.700 -0.104 0.000 3.583 180 S HA -0.233 4.182 4.470 -0.092 0.000 0.629 180 S C 0.041 174.540 174.600 -0.168 0.000 2.549 180 S CA 1.653 59.787 58.200 -0.111 0.000 3.665 180 S CB -1.239 61.905 63.200 -0.094 0.000 0.265 180 S HN 1.134 nan 8.310 nan 0.000 1.206 181 D N 2.141 122.422 120.400 -0.198 0.000 2.463 181 D HA 0.404 4.989 4.640 -0.092 0.000 0.224 181 D C 0.443 176.522 176.300 -0.369 0.000 1.174 181 D CA -0.017 53.810 54.000 -0.288 0.000 0.829 181 D CB -0.607 40.019 40.800 -0.289 0.000 0.993 181 D HN 0.475 nan 8.370 nan 0.000 0.497 182 L N -0.228 120.810 121.223 -0.308 0.000 2.303 182 L HA 0.482 4.767 4.340 -0.092 0.000 0.266 182 L C -0.621 175.996 176.870 -0.421 0.000 1.011 182 L CA -1.408 53.272 54.840 -0.267 0.000 0.818 182 L CB 1.310 43.296 42.059 -0.123 0.000 1.326 182 L HN -0.149 nan 8.230 nan 0.000 0.435 183 Y N -0.395 119.672 120.300 -0.388 0.000 2.376 183 Y HA 0.529 5.024 4.550 -0.091 0.000 0.325 183 Y C 0.486 176.007 175.900 -0.632 0.000 1.199 183 Y CA -0.320 57.436 58.100 -0.573 0.000 1.206 183 Y CB 1.986 39.934 38.460 -0.853 0.000 1.229 183 Y HN 0.402 nan 8.280 nan 0.000 0.480 184 T N 3.863 118.361 114.554 -0.094 0.000 2.909 184 T HA 0.734 5.028 4.350 -0.092 0.000 0.299 184 T C -1.661 173.143 174.700 0.174 0.000 1.073 184 T CA -0.638 61.491 62.100 0.049 0.000 0.999 184 T CB 0.858 69.755 68.868 0.049 0.000 1.098 184 T HN 0.724 nan 8.240 nan 0.000 0.477 185 L N 1.719 123.086 121.223 0.240 0.000 2.600 185 L HA 0.913 5.198 4.340 -0.092 0.000 0.257 185 L C -1.610 175.395 176.870 0.225 0.000 1.048 185 L CA -0.506 54.480 54.840 0.245 0.000 0.869 185 L CB 1.837 44.069 42.059 0.288 0.000 1.482 185 L HN 0.729 nan 8.230 nan 0.000 0.408 186 S N 0.367 116.240 115.700 0.288 0.000 2.565 186 S HA 0.688 5.103 4.470 -0.092 0.000 0.269 186 S C -1.669 173.204 174.600 0.455 0.000 1.153 186 S CA -0.491 57.906 58.200 0.329 0.000 0.835 186 S CB 1.941 65.312 63.200 0.285 0.000 1.122 186 S HN 0.753 nan 8.310 nan 0.000 0.462 187 S N 1.327 117.270 115.700 0.405 0.000 2.548 187 S HA 0.779 5.194 4.470 -0.092 0.000 0.276 187 S C -1.077 173.813 174.600 0.482 0.000 1.129 187 S CA -0.481 57.967 58.200 0.414 0.000 0.931 187 S CB 1.129 64.584 63.200 0.426 0.000 1.068 187 S HN 0.873 nan 8.310 nan 0.000 0.480 188 S N 2.412 118.304 115.700 0.319 0.000 2.532 188 S HA 0.853 5.268 4.470 -0.092 0.000 0.301 188 S C -0.890 173.599 174.600 -0.184 0.000 1.083 188 S CA -0.768 57.510 58.200 0.129 0.000 1.025 188 S CB 1.594 64.922 63.200 0.214 0.000 1.056 188 S HN 0.991 nan 8.310 nan 0.000 0.494 189 V N 1.728 121.358 119.914 -0.473 0.000 2.686 189 V HA 0.714 4.779 4.120 -0.092 0.000 0.306 189 V C -1.093 174.746 176.094 -0.425 0.000 1.065 189 V CA -0.117 61.787 62.300 -0.660 0.000 0.894 189 V CB 2.214 33.213 31.823 -1.374 0.000 1.004 189 V HN 1.130 nan 8.190 nan 0.000 0.424 190 T N 6.360 120.741 114.554 -0.290 0.000 2.792 190 T HA 0.710 5.005 4.350 -0.092 0.000 0.280 190 T C -0.461 174.142 174.700 -0.161 0.000 0.990 190 T CA -0.293 61.696 62.100 -0.186 0.000 0.960 190 T CB 1.309 70.118 68.868 -0.098 0.000 0.939 190 T HN 1.078 nan 8.240 nan 0.000 0.439 191 V N 0.434 120.270 119.914 -0.129 0.000 3.158 191 V HA 0.727 4.792 4.120 -0.092 0.000 0.311 191 V C 0.059 176.138 176.094 -0.025 0.000 1.181 191 V CA -1.155 61.099 62.300 -0.075 0.000 1.054 191 V CB 1.464 33.247 31.823 -0.067 0.000 1.085 191 V HN 0.689 nan 8.190 nan 0.000 0.446 192 T N 2.211 116.765 114.554 -0.000 0.000 2.867 192 T HA 0.165 4.460 4.350 -0.092 0.000 0.297 192 T C 1.564 176.293 174.700 0.048 0.000 0.989 192 T CA 0.695 62.806 62.100 0.018 0.000 1.159 192 T CB 0.920 69.799 68.868 0.018 0.000 0.928 192 T HN 1.274 nan 8.240 nan 0.000 0.538 193 S N 3.071 118.801 115.700 0.050 0.000 2.392 193 S HA -0.226 4.189 4.470 -0.092 0.000 0.232 193 S C 2.247 176.901 174.600 0.089 0.000 1.041 193 S CA 1.572 59.821 58.200 0.081 0.000 1.026 193 S CB -0.751 62.485 63.200 0.060 0.000 0.845 193 S HN 0.818 nan 8.310 nan 0.000 0.465 194 S N 0.914 116.648 115.700 0.058 0.000 2.474 194 S HA -0.059 4.356 4.470 -0.092 0.000 0.235 194 S C 1.695 176.326 174.600 0.051 0.000 0.997 194 S CA 1.100 59.326 58.200 0.043 0.000 0.949 194 S CB -1.145 62.071 63.200 0.026 0.000 0.766 194 S HN 0.578 nan 8.310 nan 0.000 0.517 195 T N 0.827 115.428 114.554 0.078 0.000 2.588 195 T HA -0.040 4.255 4.350 -0.092 0.000 0.261 195 T C 0.300 175.084 174.700 0.139 0.000 1.069 195 T CA 1.067 63.224 62.100 0.096 0.000 1.172 195 T CB -0.345 68.585 68.868 0.102 0.000 0.863 195 T HN 0.692 nan 8.240 nan 0.000 0.408 196 W N 3.702 124.998 121.300 -0.007 0.000 2.313 196 W HA 0.347 4.951 4.660 -0.092 0.000 0.328 196 W C -1.811 174.711 176.519 0.004 0.000 1.197 196 W CA -2.147 55.198 57.345 0.000 0.000 1.235 196 W CB 0.833 30.289 29.460 -0.006 0.000 1.158 196 W HN 0.030 nan 8.180 nan 0.000 0.578 197 P HA -0.086 nan 4.420 nan 0.000 0.251 197 P C 1.345 178.361 177.300 -0.473 0.000 1.223 197 P CA 1.283 63.577 63.100 -1.343 0.000 0.796 197 P CB 0.204 30.968 31.700 -1.559 0.000 1.068 198 S N 0.383 115.928 115.700 -0.258 0.000 2.372 198 S HA -0.210 4.204 4.470 -0.092 0.000 0.227 198 S C 1.132 175.696 174.600 -0.060 0.000 1.044 198 S CA 0.988 59.113 58.200 -0.126 0.000 1.050 198 S CB -1.194 61.962 63.200 -0.072 0.000 0.901 198 S HN 0.327 nan 8.310 nan 0.000 0.447 199 Q N 1.795 121.590 119.800 -0.009 0.000 2.368 199 Q HA 0.483 4.768 4.340 -0.092 0.000 0.256 199 Q C -0.779 175.300 176.000 0.132 0.000 0.980 199 Q CA -0.400 55.435 55.803 0.054 0.000 0.887 199 Q CB 1.627 30.406 28.738 0.068 0.000 1.221 199 Q HN 0.280 nan 8.270 nan 0.000 0.458 200 S N 2.708 118.482 115.700 0.123 0.000 2.558 200 S HA 0.073 4.488 4.470 -0.092 0.000 0.291 200 S C 0.105 174.856 174.600 0.251 0.000 1.306 200 S CA 0.189 58.507 58.200 0.195 0.000 1.056 200 S CB 0.267 63.548 63.200 0.134 0.000 0.836 200 S HN 0.386 nan 8.310 nan 0.000 0.504 201 I N 3.203 123.972 120.570 0.332 0.000 2.447 201 I HA 0.330 4.445 4.170 -0.092 0.000 0.287 201 I C -0.015 176.297 176.117 0.324 0.000 1.023 201 I CA -0.244 61.234 61.300 0.296 0.000 1.083 201 I CB 1.306 39.414 38.000 0.181 0.000 1.245 201 I HN 0.459 nan 8.210 nan 0.000 0.434 202 T N 4.473 119.209 114.554 0.303 0.000 2.848 202 T HA 0.258 4.553 4.350 -0.092 0.000 0.285 202 T C -0.518 174.205 174.700 0.039 0.000 0.995 202 T CA -0.348 61.859 62.100 0.178 0.000 0.970 202 T CB 1.996 70.920 68.868 0.093 0.000 0.976 202 T HN 0.700 nan 8.240 nan 0.000 0.441 203 c N 4.607 123.083 118.600 -0.207 0.000 2.307 203 c HA 0.590 5.105 4.570 -0.092 0.000 0.340 203 c C -0.241 173.615 174.090 -0.389 0.000 1.275 203 c CA -0.748 55.168 56.329 -0.689 0.000 1.811 203 c CB -1.600 40.424 42.510 -0.811 0.000 2.372 203 c HN 0.930 nan 8.230 nan 0.000 0.531 204 N N 3.992 122.458 118.700 -0.391 0.000 2.417 204 N HA 0.600 5.285 4.740 -0.092 0.000 0.274 204 N C -1.326 174.036 175.510 -0.246 0.000 0.987 204 N CA -0.534 52.374 53.050 -0.237 0.000 0.912 204 N CB 1.821 40.212 38.487 -0.160 0.000 1.177 204 N HN 0.449 nan 8.380 nan 0.000 0.490 205 V N 0.954 120.748 119.914 -0.200 0.000 2.444 205 V HA 0.816 4.881 4.120 -0.092 0.000 0.294 205 V C -0.334 175.675 176.094 -0.143 0.000 1.022 205 V CA -0.866 61.317 62.300 -0.195 0.000 0.850 205 V CB 1.262 32.958 31.823 -0.212 0.000 0.992 205 V HN 0.800 nan 8.190 nan 0.000 0.426 206 A N 3.056 125.797 122.820 -0.132 0.000 2.331 206 A HA 0.708 4.973 4.320 -0.092 0.000 0.320 206 A C -0.652 176.900 177.584 -0.053 0.000 1.138 206 A CA -0.497 51.491 52.037 -0.082 0.000 0.790 206 A CB 0.732 19.687 19.000 -0.074 0.000 1.206 206 A HN 1.014 nan 8.150 nan 0.000 0.470 207 H N 5.349 124.327 119.070 -0.153 0.000 2.791 207 H HA 0.263 4.764 4.556 -0.092 0.000 0.272 207 H C -1.958 173.308 175.328 -0.103 0.000 1.188 207 H CA -2.147 53.804 56.048 -0.163 0.000 1.436 207 H CB 1.674 31.342 29.762 -0.157 0.000 1.467 207 H HN 0.504 nan 8.280 nan 0.000 0.500 208 P HA -0.222 nan 4.420 nan 0.000 0.215 208 P C 1.444 178.579 177.300 -0.276 0.000 1.157 208 P CA 1.668 64.668 63.100 -0.167 0.000 0.874 208 P CB 0.223 31.855 31.700 -0.113 0.000 0.790 209 A N 0.834 123.382 122.820 -0.453 0.000 1.958 209 A HA -0.199 4.066 4.320 -0.092 0.000 0.221 209 A C 2.238 179.598 177.584 -0.374 0.000 1.178 209 A CA 2.742 54.521 52.037 -0.430 0.000 0.642 209 A CB -1.490 17.216 19.000 -0.490 0.000 0.816 209 A HN 0.467 nan 8.150 nan 0.000 0.453 210 S N -2.224 113.178 115.700 -0.496 0.000 2.557 210 S HA 0.313 4.728 4.470 -0.092 0.000 0.223 210 S C 0.520 175.065 174.600 -0.091 0.000 0.969 210 S CA 0.683 58.780 58.200 -0.171 0.000 0.927 210 S CB -0.279 62.931 63.200 0.017 0.000 0.806 210 S HN 0.784 nan 8.310 nan 0.000 0.489 211 S N 1.672 117.299 115.700 -0.121 0.000 3.549 211 S HA -0.136 4.278 4.470 -0.092 0.000 0.366 211 S C 0.358 174.937 174.600 -0.035 0.000 1.012 211 S CA 0.993 59.153 58.200 -0.068 0.000 1.141 211 S CB -2.484 60.687 63.200 -0.048 0.000 0.910 211 S HN 1.104 nan 8.310 nan 0.000 0.471 212 T N -0.941 113.601 114.554 -0.021 0.000 2.885 212 T HA 0.710 5.005 4.350 -0.092 0.000 0.285 212 T C -0.785 173.907 174.700 -0.014 0.000 1.019 212 T CA -1.107 60.993 62.100 -0.000 0.000 1.010 212 T CB 2.111 70.999 68.868 0.033 0.000 1.022 212 T HN 0.479 nan 8.240 nan 0.000 0.466 213 K N 0.966 121.351 120.400 -0.024 0.000 2.601 213 K HA 0.688 4.953 4.320 -0.092 0.000 0.249 213 K C -1.775 174.798 176.600 -0.044 0.000 0.966 213 K CA -0.959 55.304 56.287 -0.040 0.000 0.827 213 K CB 2.022 34.500 32.500 -0.036 0.000 1.178 213 K HN 0.413 nan 8.250 nan 0.000 0.437 214 V N 2.155 122.031 119.914 -0.064 0.000 2.709 214 V HA 0.352 4.417 4.120 -0.092 0.000 0.308 214 V C -1.068 174.977 176.094 -0.082 0.000 1.062 214 V CA -0.771 61.489 62.300 -0.065 0.000 0.901 214 V CB 2.061 33.840 31.823 -0.074 0.000 1.003 214 V HN 0.820 nan 8.190 nan 0.000 0.425 215 D N 3.303 123.667 120.400 -0.060 0.000 2.278 215 D HA 0.509 5.093 4.640 -0.092 0.000 0.245 215 D C -0.612 175.663 176.300 -0.043 0.000 1.052 215 D CA -0.582 53.381 54.000 -0.061 0.000 0.834 215 D CB 2.609 43.389 40.800 -0.032 0.000 1.194 215 D HN 0.339 nan 8.370 nan 0.000 0.481 216 K N 1.881 122.248 120.400 -0.054 0.000 2.621 216 K HA 0.130 4.395 4.320 -0.092 0.000 0.233 216 K C -0.609 176.013 176.600 0.037 0.000 0.972 216 K CA -0.684 55.597 56.287 -0.010 0.000 0.988 216 K CB 0.923 33.407 32.500 -0.027 0.000 1.187 216 K HN 0.156 nan 8.250 nan 0.000 0.471 217 K N 5.115 125.561 120.400 0.077 0.000 2.451 217 K HA 0.085 4.349 4.320 -0.092 0.000 0.280 217 K C -0.188 176.522 176.600 0.184 0.000 1.020 217 K CA -0.292 56.077 56.287 0.136 0.000 1.008 217 K CB 0.431 33.006 32.500 0.125 0.000 0.917 217 K HN 0.506 nan 8.250 nan 0.000 0.478 218 I N 5.689 126.413 120.570 0.258 0.000 2.329 218 I HA 0.047 4.162 4.170 -0.092 0.000 0.295 218 I C 0.345 176.719 176.117 0.429 0.000 1.109 218 I CA 0.231 61.701 61.300 0.284 0.000 1.297 218 I CB 0.049 38.165 38.000 0.193 0.000 1.433 218 I HN 0.589 nan 8.210 nan 0.000 0.509 219 E N 8.436 128.829 120.200 0.322 0.000 2.227 219 E HA 0.340 4.635 4.350 -0.092 0.000 0.282 219 E C -2.092 174.732 176.600 0.374 0.000 1.015 219 E CA -1.647 54.932 56.400 0.298 0.000 0.823 219 E CB 1.017 30.817 29.700 0.168 0.000 1.081 219 E HN 0.357 nan 8.360 nan 0.000 0.396 220 P HA 0.080 nan 4.420 nan 0.000 0.272 220 P C -0.575 176.837 177.300 0.185 0.000 1.223 220 P CA -0.159 63.145 63.100 0.340 0.000 0.784 220 P CB 0.687 32.333 31.700 -0.090 0.000 0.923 221 R N -0.288 120.322 120.500 0.185 0.000 2.872 221 R HA 0.034 4.318 4.340 -0.092 0.000 0.287 221 R C 0.258 176.618 176.300 0.100 0.000 0.969 221 R CA 0.603 56.769 56.100 0.111 0.000 0.653 221 R CB -2.040 28.300 30.300 0.067 0.000 1.565 221 R HN 1.064 nan 8.270 nan 0.000 0.432 222 G N 0.000 108.861 108.800 0.102 0.000 5.446 222 G HA2 0.000 3.905 3.960 -0.092 0.000 0.244 222 G HA3 0.000 3.905 3.960 -0.092 0.000 0.244 222 G CA 0.000 nan 45.100 nan 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925