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 3lm1_1_I DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 2 V N 1.860 121.788 119.914 0.023 0.000 2.364 2 V HA 0.505 4.625 4.120 -0.000 0.000 0.272 2 V C 1.005 177.162 176.094 0.105 0.000 1.036 2 V CA 0.045 62.423 62.300 0.130 0.000 0.880 2 V CB 0.654 32.605 31.823 0.214 0.000 0.991 2 V HN 1.086 nan 8.190 nan 0.000 0.460 3 T N 3.265 117.878 114.554 0.098 0.000 2.898 3 T HA 0.622 4.972 4.350 -0.000 0.000 0.301 3 T C -0.606 174.175 174.700 0.136 0.000 1.049 3 T CA -0.275 61.854 62.100 0.049 0.000 1.095 3 T CB 0.748 69.644 68.868 0.047 0.000 0.976 3 T HN 0.625 nan 8.240 nan 0.000 0.539 4 F N -0.918 118.989 119.950 -0.073 0.000 2.626 4 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 4 F C -1.479 174.306 175.800 -0.026 0.000 1.088 4 F CA -1.352 56.589 58.000 -0.098 0.000 0.949 4 F CB 1.923 40.645 39.000 -0.463 0.000 1.322 4 F HN 0.537 nan 8.300 nan 0.000 0.461 5 D N 1.778 122.272 120.400 0.156 0.000 2.375 5 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 5 D C -0.396 176.083 176.300 0.299 0.000 1.361 5 D CA -0.217 53.872 54.000 0.149 0.000 0.995 5 D CB 1.157 42.025 40.800 0.112 0.000 1.312 5 D HN 0.599 nan 8.370 nan 0.000 0.576 6 D N 2.077 122.731 120.400 0.423 0.000 2.264 6 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 6 D C 1.398 177.760 176.300 0.103 0.000 0.966 6 D CA 1.528 55.774 54.000 0.410 0.000 0.864 6 D CB 0.046 41.209 40.800 0.604 0.000 0.933 6 D HN 0.758 nan 8.370 nan 0.000 0.499 7 G N 0.023 108.728 108.800 -0.159 0.000 2.615 7 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 7 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 7 G C -0.459 173.725 174.900 -1.193 0.000 1.339 7 G CA -0.278 44.457 45.100 -0.609 0.000 0.884 7 G HN 0.569 nan 8.290 nan 0.000 0.559 8 A N -0.963 121.180 122.820 -1.129 0.000 2.340 8 A HA 0.982 5.302 4.320 -0.000 0.000 0.331 8 A C -0.650 176.291 177.584 -1.073 0.000 1.140 8 A CA -0.227 51.254 52.037 -0.927 0.000 0.801 8 A CB 1.270 19.955 19.000 -0.526 0.000 1.234 8 A HN 1.413 nan 8.150 nan 0.000 0.469 9 Y N -0.864 119.172 120.300 -0.441 0.000 3.175 9 Y HA 0.507 5.057 4.550 -0.000 0.000 0.294 9 Y C 1.611 177.426 175.900 -0.142 0.000 1.750 9 Y CA 0.223 58.126 58.100 -0.328 0.000 1.054 9 Y CB 0.850 39.072 38.460 -0.396 0.000 1.465 9 Y HN 0.596 nan 8.280 nan 0.000 0.535 10 T N -2.060 112.572 114.554 0.130 0.000 3.085 10 T HA 0.654 5.004 4.350 -0.000 0.000 0.264 10 T C 0.272 175.091 174.700 0.198 0.000 1.019 10 T CA 0.277 62.452 62.100 0.125 0.000 0.910 10 T CB -0.285 68.656 68.868 0.122 0.000 1.059 10 T HN 1.096 nan 8.240 nan 0.000 0.542 11 G N 0.652 109.568 108.800 0.192 0.000 2.324 11 G HA2 0.439 4.399 3.960 -0.000 0.000 0.293 11 G HA3 0.439 4.399 3.960 -0.000 0.000 0.293 11 G C -2.207 172.774 174.900 0.136 0.000 1.297 11 G CA -1.053 44.183 45.100 0.226 0.000 0.853 11 G HN 0.327 nan 8.290 nan 0.000 0.535 12 I N 0.289 120.927 120.570 0.114 0.000 2.498 12 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 12 I C 0.924 176.989 176.117 -0.085 0.000 1.032 12 I CA -0.802 60.506 61.300 0.013 0.000 1.073 12 I CB 2.490 40.563 38.000 0.123 0.000 1.251 12 I HN 0.641 nan 8.210 nan 0.000 0.426 13 R N 2.490 122.862 120.500 -0.212 0.000 2.191 13 R HA 0.276 4.615 4.340 -0.000 0.000 0.196 13 R C 0.136 176.356 176.300 -0.134 0.000 0.991 13 R CA 0.273 56.277 56.100 -0.160 0.000 1.075 13 R CB 0.873 31.036 30.300 -0.228 0.000 1.040 13 R HN 0.588 nan 8.270 nan 0.000 0.526 14 E N 0.329 120.400 120.200 -0.215 0.000 2.375 14 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 14 E C -1.617 174.790 176.600 -0.322 0.000 0.972 14 E CA -0.489 55.765 56.400 -0.243 0.000 0.782 14 E CB 1.982 31.557 29.700 -0.208 0.000 1.229 14 E HN -0.043 nan 8.360 nan 0.000 0.439 15 I N 3.375 123.735 120.570 -0.351 0.000 2.468 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 15 I C -1.009 174.926 176.117 -0.303 0.000 1.039 15 I CA -0.928 60.141 61.300 -0.385 0.000 1.074 15 I CB 1.668 39.346 38.000 -0.537 0.000 1.228 15 I HN 0.315 nan 8.210 nan 0.000 0.436 16 N N 7.603 126.151 118.700 -0.254 0.000 2.342 16 N HA 0.686 5.426 4.740 -0.000 0.000 0.293 16 N C -1.082 174.351 175.510 -0.128 0.000 1.026 16 N CA -0.312 52.584 53.050 -0.256 0.000 0.857 16 N CB 2.401 40.741 38.487 -0.244 0.000 1.256 16 N HN 0.479 nan 8.380 nan 0.000 0.484 17 F N -1.538 118.267 119.950 -0.243 0.000 2.686 17 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 17 F C -0.584 175.136 175.800 -0.134 0.000 1.128 17 F CA -1.097 56.780 58.000 -0.205 0.000 0.946 17 F CB 1.253 40.141 39.000 -0.188 0.000 1.336 17 F HN 0.144 nan 8.300 nan 0.000 0.457 18 E N 0.801 121.027 120.200 0.042 0.000 2.227 18 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 18 E C -1.790 174.946 176.600 0.226 0.000 0.990 18 E CA -0.950 55.414 56.400 -0.060 0.000 0.856 18 E CB 2.359 31.828 29.700 -0.386 0.000 1.159 18 E HN 0.695 nan 8.360 nan 0.000 0.401 19 Y N -0.959 119.480 120.300 0.232 0.000 2.592 19 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 19 Y C -1.620 174.575 175.900 0.491 0.000 1.136 19 Y CA -1.256 57.079 58.100 0.391 0.000 1.042 19 Y CB 1.414 40.107 38.460 0.388 0.000 1.325 19 Y HN 0.354 nan 8.280 nan 0.000 0.457 20 N N 1.170 120.223 118.700 0.589 0.000 2.410 20 N HA 0.217 4.957 4.740 -0.000 0.000 0.287 20 N C -0.502 175.208 175.510 0.332 0.000 1.044 20 N CA -0.313 52.942 53.050 0.342 0.000 0.881 20 N CB 2.305 40.954 38.487 0.270 0.000 1.405 20 N HN 0.798 nan 8.380 nan 0.000 0.490 21 S N 2.217 118.088 115.700 0.285 0.000 2.528 21 S HA -0.082 4.388 4.470 -0.000 0.000 0.244 21 S C 0.885 175.560 174.600 0.125 0.000 0.982 21 S CA 1.022 59.356 58.200 0.223 0.000 0.953 21 S CB 0.105 63.416 63.200 0.184 0.000 0.754 21 S HN 0.670 nan 8.310 nan 0.000 0.529 22 E N -0.436 119.827 120.200 0.105 0.000 2.485 22 E HA 0.044 4.394 4.350 -0.000 0.000 0.213 22 E C 1.593 178.205 176.600 0.020 0.000 0.923 22 E CA 0.737 57.169 56.400 0.053 0.000 1.054 22 E CB 0.610 30.336 29.700 0.043 0.000 1.077 22 E HN 0.608 nan 8.360 nan 0.000 0.509 23 T N -1.417 113.160 114.554 0.038 0.000 2.709 23 T HA 0.714 5.064 4.350 -0.000 0.000 0.174 23 T C 0.567 175.189 174.700 -0.130 0.000 0.774 23 T CA 0.165 62.197 62.100 -0.112 0.000 1.309 23 T CB 0.427 69.245 68.868 -0.083 0.000 2.586 23 T HN 0.058 nan 8.240 nan 0.000 0.401 24 A N -0.246 122.545 122.820 -0.048 0.000 2.594 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.307 24 A C -1.334 176.489 177.584 0.399 0.000 1.203 24 A CA -0.902 51.190 52.037 0.092 0.000 0.644 24 A CB 0.190 19.125 19.000 -0.108 0.000 1.349 24 A HN 0.544 nan 8.150 nan 0.000 0.510 25 I N 1.578 122.348 120.570 0.333 0.000 2.648 25 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 25 I C 1.224 177.450 176.117 0.181 0.000 1.153 25 I CA 0.989 62.463 61.300 0.290 0.000 1.426 25 I CB 0.096 38.190 38.000 0.158 0.000 1.381 25 I HN 0.846 nan 8.210 nan 0.000 0.571 26 G N 4.481 113.153 108.800 -0.213 0.000 3.227 26 G HA2 0.493 4.453 3.960 -0.000 0.000 0.171 26 G HA3 0.493 4.453 3.960 -0.000 0.000 0.171 26 G C 0.389 175.043 174.900 -0.410 0.000 1.463 26 G CA -0.076 44.557 45.100 -0.780 0.000 1.016 26 G HN 0.741 nan 8.290 nan 0.000 0.594 27 G N -1.249 107.274 108.800 -0.462 0.000 2.699 27 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 27 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 27 G C -1.128 173.670 174.900 -0.169 0.000 1.219 27 G CA 0.083 45.028 45.100 -0.258 0.000 0.866 27 G HN 0.903 nan 8.290 nan 0.000 0.572 28 L N -0.495 120.619 121.223 -0.182 0.000 2.493 28 L HA 0.786 5.126 4.340 -0.000 0.000 0.265 28 L C -0.614 176.122 176.870 -0.224 0.000 0.954 28 L CA -0.894 53.841 54.840 -0.175 0.000 0.844 28 L CB 2.343 44.266 42.059 -0.227 0.000 1.302 28 L HN 0.660 nan 8.230 nan 0.000 0.405 29 R N 3.787 124.150 120.500 -0.229 0.000 2.514 29 R HA 0.826 5.166 4.340 -0.000 0.000 0.296 29 R C -2.167 173.960 176.300 -0.288 0.000 1.012 29 R CA -0.451 55.487 56.100 -0.270 0.000 0.897 29 R CB 1.914 32.060 30.300 -0.257 0.000 1.184 29 R HN 0.446 nan 8.270 nan 0.000 0.440 30 V N 3.488 123.216 119.914 -0.309 0.000 2.513 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 30 V C -0.320 175.458 176.094 -0.526 0.000 1.035 30 V CA -0.698 61.308 62.300 -0.491 0.000 0.889 30 V CB 2.132 33.527 31.823 -0.714 0.000 0.988 30 V HN 0.843 nan 8.190 nan 0.000 0.440 31 T N 4.828 119.085 114.554 -0.495 0.000 2.801 31 T HA 0.548 4.898 4.350 -0.000 0.000 0.306 31 T C -0.644 173.802 174.700 -0.422 0.000 1.020 31 T CA -0.019 61.869 62.100 -0.353 0.000 0.948 31 T CB -0.035 68.688 68.868 -0.243 0.000 0.962 31 T HN 0.411 nan 8.240 nan 0.000 0.465 32 Y N 1.550 121.718 120.300 -0.220 0.000 2.392 32 Y HA 0.437 4.987 4.550 -0.000 0.000 0.323 32 Y C 0.790 176.531 175.900 -0.264 0.000 1.291 32 Y CA -1.178 56.746 58.100 -0.294 0.000 1.345 32 Y CB 0.745 38.811 38.460 -0.657 0.000 1.320 32 Y HN 0.530 nan 8.280 nan 0.000 0.518 33 D N 0.635 120.949 120.400 -0.143 0.000 2.168 33 D HA 0.404 5.044 4.640 -0.000 0.000 0.246 33 D C -1.721 174.577 176.300 -0.005 0.000 1.050 33 D CA -0.462 53.371 54.000 -0.278 0.000 0.857 33 D CB 0.974 41.235 40.800 -0.900 0.000 1.169 33 D HN 0.343 nan 8.370 nan 0.000 0.453 34 L N 4.051 125.317 121.223 0.072 0.000 2.401 34 L HA 0.448 4.788 4.340 -0.000 0.000 0.263 34 L C -0.714 176.215 176.870 0.099 0.000 1.004 34 L CA -0.263 54.645 54.840 0.114 0.000 0.881 34 L CB -0.134 42.017 42.059 0.153 0.000 1.219 34 L HN 0.728 nan 8.230 nan 0.000 0.441 35 N N 3.812 122.570 118.700 0.097 0.000 2.740 35 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 35 N C 0.941 176.524 175.510 0.121 0.000 1.062 35 N CA 0.829 53.938 53.050 0.099 0.000 0.704 35 N CB -1.068 37.459 38.487 0.066 0.000 0.968 35 N HN 1.157 nan 8.380 nan 0.000 0.547 36 G N -2.345 106.558 108.800 0.171 0.000 2.217 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 36 G C -0.053 174.934 174.900 0.146 0.000 0.990 36 G CA 0.541 45.758 45.100 0.194 0.000 0.627 36 G HN 0.267 nan 8.290 nan 0.000 0.522 37 M N 0.742 120.404 119.600 0.104 0.000 2.456 37 M HA 0.493 4.973 4.480 -0.000 0.000 0.324 37 M C -2.660 173.675 176.300 0.059 0.000 1.124 37 M CA -3.044 52.304 55.300 0.080 0.000 0.959 37 M CB 1.286 33.936 32.600 0.083 0.000 1.692 37 M HN -0.162 nan 8.290 nan 0.000 0.444 38 P HA 0.141 nan 4.420 nan 0.000 0.269 38 P C -1.195 176.149 177.300 0.074 0.000 1.209 38 P CA 0.109 63.206 63.100 -0.006 0.000 0.776 38 P CB 0.275 31.950 31.700 -0.041 0.000 0.876 39 F N 3.303 123.201 119.950 -0.085 0.000 2.659 39 F HA 0.312 4.839 4.527 -0.000 0.000 0.342 39 F C -1.128 174.615 175.800 -0.096 0.000 1.168 39 F CA -0.928 57.039 58.000 -0.054 0.000 1.003 39 F CB 0.973 39.968 39.000 -0.008 0.000 1.267 39 F HN -0.082 nan 8.300 nan 0.000 0.463 40 V N 6.669 126.385 119.914 -0.329 0.000 2.405 40 V HA 0.541 4.661 4.120 -0.000 0.000 0.264 40 V C 0.792 176.748 176.094 -0.230 0.000 1.048 40 V CA -0.019 62.136 62.300 -0.242 0.000 0.966 40 V CB 0.171 31.843 31.823 -0.251 0.000 1.015 40 V HN 0.888 nan 8.190 nan 0.000 0.477 41 A N 4.233 127.074 122.820 0.034 0.000 2.259 41 A HA 0.432 4.752 4.320 -0.000 0.000 0.278 41 A C 0.470 178.034 177.584 -0.033 0.000 1.107 41 A CA -0.485 51.671 52.037 0.199 0.000 0.828 41 A CB 0.253 19.516 19.000 0.439 0.000 1.111 41 A HN 0.876 nan 8.150 nan 0.000 0.498 42 E N -0.006 120.183 120.200 -0.019 0.000 2.467 42 E HA -0.038 4.312 4.350 -0.000 0.000 0.264 42 E C -0.805 175.438 176.600 -0.594 0.000 1.020 42 E CA -0.090 56.178 56.400 -0.220 0.000 0.945 42 E CB 0.396 30.043 29.700 -0.088 0.000 0.942 42 E HN 0.522 nan 8.360 nan 0.000 0.449 43 D N 2.610 122.725 120.400 -0.474 0.000 2.295 43 D HA 0.048 4.688 4.640 -0.000 0.000 0.248 43 D C -1.016 174.937 176.300 -0.577 0.000 1.154 43 D CA -0.194 53.512 54.000 -0.490 0.000 0.857 43 D CB 0.421 41.058 40.800 -0.271 0.000 1.117 43 D HN 0.385 nan 8.370 nan 0.000 0.468 44 H N 4.069 122.972 119.070 -0.279 0.000 2.724 44 H HA 0.229 4.785 4.556 -0.000 0.000 0.278 44 H C 0.121 175.297 175.328 -0.254 0.000 1.159 44 H CA -0.359 55.489 56.048 -0.333 0.000 1.254 44 H CB 0.299 29.623 29.762 -0.731 0.000 1.412 44 H HN 0.212 nan 8.280 nan 0.000 0.488 45 K N 1.245 121.594 120.400 -0.085 0.000 2.237 45 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 45 K C 0.777 177.337 176.600 -0.066 0.000 1.015 45 K CA -0.335 55.907 56.287 -0.076 0.000 0.949 45 K CB 1.248 33.727 32.500 -0.035 0.000 0.976 45 K HN 0.342 nan 8.250 nan 0.000 0.472 46 S N 1.490 117.127 115.700 -0.105 0.000 2.592 46 S HA 0.143 4.613 4.470 -0.000 0.000 0.271 46 S C 0.920 175.533 174.600 0.023 0.000 1.326 46 S CA -0.573 57.547 58.200 -0.134 0.000 1.024 46 S CB 0.236 63.355 63.200 -0.135 0.000 0.921 46 S HN 0.553 nan 8.310 nan 0.000 0.527 47 F N 1.840 121.624 119.950 -0.277 0.000 2.502 47 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 47 F C 1.059 176.578 175.800 -0.467 0.000 1.111 47 F CA -0.017 57.760 58.000 -0.373 0.000 1.445 47 F CB 0.037 38.741 39.000 -0.493 0.000 1.081 47 F HN 0.552 nan 8.300 nan 0.000 0.558 48 I N -3.048 117.368 120.570 -0.258 0.000 3.445 48 I HA 0.576 4.745 4.170 -0.000 0.000 0.303 48 I C -0.040 176.074 176.117 -0.005 0.000 1.129 48 I CA -0.777 60.379 61.300 -0.241 0.000 0.989 48 I CB 1.818 39.550 38.000 -0.447 0.000 1.314 48 I HN -0.274 nan 8.210 nan 0.000 0.488 49 T N -2.699 111.799 114.554 -0.094 0.000 2.762 49 T HA 0.724 5.074 4.350 -0.000 0.000 0.272 49 T C 0.639 175.154 174.700 -0.308 0.000 0.982 49 T CA -0.360 61.706 62.100 -0.057 0.000 1.013 49 T CB 0.988 69.831 68.868 -0.042 0.000 1.309 49 T HN 1.933 nan 8.240 nan 0.000 0.572 50 G N -0.196 108.472 108.800 -0.220 0.000 2.134 50 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.209 50 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.209 50 G C -0.276 174.415 174.900 -0.348 0.000 0.993 50 G CA -0.325 44.609 45.100 -0.276 0.000 0.669 50 G HN 0.619 nan 8.290 nan 0.000 0.519 51 F N 0.242 120.164 119.950 -0.047 0.000 2.411 51 F HA 0.674 5.201 4.527 -0.000 0.000 0.324 51 F C 1.037 176.715 175.800 -0.202 0.000 1.086 51 F CA -0.615 57.329 58.000 -0.092 0.000 1.028 51 F CB 1.030 39.998 39.000 -0.054 0.000 1.284 51 F HN -0.184 nan 8.300 nan 0.000 0.501 52 K N 2.099 122.395 120.400 -0.173 0.000 2.404 52 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 52 K C -2.664 173.672 176.600 -0.439 0.000 1.026 52 K CA -1.767 54.276 56.287 -0.406 0.000 0.951 52 K CB 1.208 33.272 32.500 -0.727 0.000 1.203 52 K HN 0.132 nan 8.250 nan 0.000 0.446 53 P HA 0.007 nan 4.420 nan 0.000 0.271 53 P C -1.045 176.099 177.300 -0.259 0.000 1.218 53 P CA -0.452 62.509 63.100 -0.232 0.000 0.780 53 P CB 0.878 32.475 31.700 -0.172 0.000 0.901 54 V N 3.218 122.867 119.914 -0.442 0.000 2.623 54 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 54 V C -1.223 174.522 176.094 -0.581 0.000 1.054 54 V CA -0.701 61.279 62.300 -0.532 0.000 0.882 54 V CB 1.506 32.770 31.823 -0.931 0.000 1.002 54 V HN 0.352 nan 8.190 nan 0.000 0.424 55 K N 7.680 127.859 120.400 -0.368 0.000 2.367 55 K HA 0.574 4.894 4.320 -0.000 0.000 0.263 55 K C -0.910 175.511 176.600 -0.299 0.000 1.000 55 K CA -0.405 55.693 56.287 -0.316 0.000 0.891 55 K CB 1.878 34.249 32.500 -0.214 0.000 1.117 55 K HN 0.636 nan 8.250 nan 0.000 0.443 56 I N 2.430 122.770 120.570 -0.382 0.000 2.291 56 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 56 I C -0.155 175.741 176.117 -0.370 0.000 1.050 56 I CA -0.261 60.746 61.300 -0.487 0.000 1.245 56 I CB 1.229 38.806 38.000 -0.705 0.000 1.405 56 I HN 0.438 nan 8.210 nan 0.000 0.478 57 S N 7.686 123.239 115.700 -0.244 0.000 2.423 57 S HA 0.484 4.954 4.470 -0.000 0.000 0.317 57 S C 0.008 174.565 174.600 -0.071 0.000 1.065 57 S CA -0.626 57.492 58.200 -0.137 0.000 1.111 57 S CB 0.360 63.516 63.200 -0.072 0.000 0.968 57 S HN 0.363 nan 8.310 nan 0.000 0.474 58 L N 2.484 123.673 121.223 -0.057 0.000 2.418 58 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 58 L C 1.099 178.033 176.870 0.107 0.000 1.143 58 L CA -0.400 54.469 54.840 0.049 0.000 0.809 58 L CB 0.523 42.628 42.059 0.078 0.000 1.124 58 L HN 0.575 nan 8.230 nan 0.000 0.456 59 E N 2.637 122.913 120.200 0.128 0.000 1.979 59 E HA 0.058 4.408 4.350 -0.000 0.000 0.285 59 E C -0.344 176.358 176.600 0.169 0.000 1.188 59 E CA -0.675 55.799 56.400 0.124 0.000 1.214 59 E CB 0.085 29.836 29.700 0.085 0.000 1.210 59 E HN 0.340 nan 8.360 nan 0.000 0.477 60 F N 4.010 123.995 119.950 0.058 0.000 2.613 60 F HA -0.149 4.378 4.527 -0.000 0.000 0.373 60 F C -1.632 174.219 175.800 0.085 0.000 1.085 60 F CA 0.184 58.233 58.000 0.081 0.000 1.309 60 F CB 0.226 39.265 39.000 0.065 0.000 0.986 60 F HN 0.575 nan 8.300 nan 0.000 0.592 61 P HA -0.295 nan 4.420 nan 0.000 0.223 61 P C 1.317 178.558 177.300 -0.099 0.000 0.500 61 P CA 2.763 65.543 63.100 -0.533 0.000 1.065 61 P CB -1.397 30.061 31.700 -0.403 0.000 0.497 62 S N -0.412 115.268 115.700 -0.033 0.000 2.383 62 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 62 S C 0.785 175.425 174.600 0.065 0.000 1.030 62 S CA 1.535 59.761 58.200 0.044 0.000 1.002 62 S CB -0.405 62.805 63.200 0.017 0.000 0.829 62 S HN 0.460 nan 8.310 nan 0.000 0.467 63 E N 0.356 120.594 120.200 0.064 0.000 2.166 63 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 63 E C -1.444 175.238 176.600 0.136 0.000 0.941 63 E CA -1.056 55.342 56.400 -0.002 0.000 0.784 63 E CB 1.052 30.783 29.700 0.051 0.000 1.115 63 E HN 0.567 nan 8.360 nan 0.000 0.399 64 Y N 1.157 121.547 120.300 0.149 0.000 2.581 64 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 64 Y C -0.877 175.138 175.900 0.191 0.000 1.108 64 Y CA -1.345 56.862 58.100 0.178 0.000 1.033 64 Y CB 0.344 38.900 38.460 0.160 0.000 1.318 64 Y HN 0.300 nan 8.280 nan 0.000 0.459 65 I N 2.893 123.694 120.570 0.386 0.000 2.618 65 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 65 I C 1.009 177.350 176.117 0.374 0.000 1.146 65 I CA -0.185 61.329 61.300 0.357 0.000 1.425 65 I CB 1.156 39.406 38.000 0.417 0.000 1.383 65 I HN 0.788 nan 8.210 nan 0.000 0.562 66 V N 1.526 121.605 119.914 0.275 0.000 3.605 66 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 66 V C 0.268 176.475 176.094 0.189 0.000 1.386 66 V CA 0.182 62.629 62.300 0.245 0.000 1.053 66 V CB -0.118 31.814 31.823 0.182 0.000 0.857 66 V HN 0.885 nan 8.190 nan 0.000 0.436 67 E N -0.214 120.105 120.200 0.197 0.000 2.422 67 E HA 0.563 4.913 4.350 -0.000 0.000 0.289 67 E C -2.177 174.506 176.600 0.138 0.000 0.985 67 E CA -0.502 55.986 56.400 0.147 0.000 0.812 67 E CB 2.759 32.510 29.700 0.084 0.000 1.226 67 E HN 0.038 nan 8.360 nan 0.000 0.419 68 V N 2.934 122.911 119.914 0.104 0.000 2.540 68 V HA 0.732 4.852 4.120 -0.000 0.000 0.302 68 V C -0.379 175.675 176.094 -0.067 0.000 1.035 68 V CA -0.269 62.019 62.300 -0.020 0.000 0.873 68 V CB 1.476 33.404 31.823 0.175 0.000 0.992 68 V HN 0.774 nan 8.190 nan 0.000 0.428 69 S N 2.376 117.898 115.700 -0.295 0.000 2.625 69 S HA 1.033 5.503 4.470 -0.000 0.000 0.271 69 S C -0.350 173.752 174.600 -0.830 0.000 1.161 69 S CA -0.115 57.723 58.200 -0.604 0.000 0.820 69 S CB 2.247 65.211 63.200 -0.394 0.000 1.137 69 S HN 1.677 nan 8.310 nan 0.000 0.470 70 G N -0.414 107.619 108.800 -1.278 0.000 2.336 70 G HA2 0.477 4.437 3.960 -0.000 0.000 0.286 70 G HA3 0.477 4.437 3.960 -0.000 0.000 0.286 70 G C -2.614 171.967 174.900 -0.532 0.000 1.269 70 G CA -0.671 44.044 45.100 -0.640 0.000 0.873 70 G HN 0.686 nan 8.290 nan 0.000 0.494 71 Y N -1.169 119.146 120.300 0.024 0.000 2.499 71 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 71 Y C 0.084 176.160 175.900 0.294 0.000 0.987 71 Y CA -0.798 57.395 58.100 0.156 0.000 1.044 71 Y CB 2.705 41.202 38.460 0.063 0.000 1.245 71 Y HN 0.366 nan 8.280 nan 0.000 0.461 72 V N 2.255 122.401 119.914 0.387 0.000 2.495 72 V HA 0.950 5.070 4.120 -0.000 0.000 0.298 72 V C 0.049 176.261 176.094 0.197 0.000 1.031 72 V CA -0.366 62.092 62.300 0.264 0.000 0.871 72 V CB 1.259 33.190 31.823 0.179 0.000 0.988 72 V HN 0.949 nan 8.190 nan 0.000 0.432 73 G N 3.572 112.461 108.800 0.148 0.000 2.606 73 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 73 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 73 G C -1.642 173.296 174.900 0.063 0.000 1.360 73 G CA -0.856 44.303 45.100 0.097 0.000 0.783 73 G HN 0.492 nan 8.290 nan 0.000 0.484 74 K N -0.379 120.041 120.400 0.033 0.000 2.130 74 K HA 0.651 4.971 4.320 -0.000 0.000 0.268 74 K C -1.100 175.477 176.600 -0.038 0.000 0.983 74 K CA -0.573 55.725 56.287 0.019 0.000 0.893 74 K CB 2.234 34.743 32.500 0.015 0.000 1.066 74 K HN 0.187 nan 8.250 nan 0.000 0.450 75 V N 3.531 123.408 119.914 -0.063 0.000 2.524 75 V HA 0.100 4.220 4.120 -0.000 0.000 0.297 75 V C -0.286 175.789 176.094 -0.030 0.000 1.035 75 V CA -0.692 61.483 62.300 -0.209 0.000 0.867 75 V CB 1.369 32.784 31.823 -0.680 0.000 1.004 75 V HN 0.917 nan 8.190 nan 0.000 0.426 76 E N 3.250 123.473 120.200 0.037 0.000 2.586 76 E HA -0.275 4.075 4.350 -0.000 0.000 0.259 76 E C 1.167 177.848 176.600 0.135 0.000 1.107 76 E CA 0.975 57.474 56.400 0.165 0.000 0.754 76 E CB -1.432 28.492 29.700 0.373 0.000 1.335 76 E HN 1.756 nan 8.360 nan 0.000 0.411 77 G N -0.892 107.916 108.800 0.013 0.000 2.143 77 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.249 77 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.249 77 G C -0.197 174.525 174.900 -0.296 0.000 0.981 77 G CA 0.623 45.632 45.100 -0.152 0.000 0.665 77 G HN 0.304 nan 8.290 nan 0.000 0.528 78 Y N 0.123 120.471 120.300 0.080 0.000 2.446 78 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 78 Y C 0.710 176.665 175.900 0.092 0.000 0.984 78 Y CA -0.608 57.560 58.100 0.113 0.000 1.058 78 Y CB 2.041 40.622 38.460 0.202 0.000 1.220 78 Y HN 0.038 nan 8.280 nan 0.000 0.455 79 T N 4.368 119.073 114.554 0.250 0.000 2.729 79 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 79 T C -0.296 174.535 174.700 0.217 0.000 0.928 79 T CA -0.437 61.768 62.100 0.175 0.000 1.045 79 T CB -0.199 68.745 68.868 0.126 0.000 0.902 79 T HN 0.530 nan 8.240 nan 0.000 0.500 80 V N 0.820 120.846 119.914 0.185 0.000 3.182 80 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 80 V C -0.911 175.300 176.094 0.195 0.000 1.240 80 V CA -1.545 60.883 62.300 0.213 0.000 1.063 80 V CB 1.477 33.455 31.823 0.258 0.000 1.076 80 V HN 0.517 nan 8.190 nan 0.000 0.446 81 I N 2.291 123.001 120.570 0.232 0.000 2.379 81 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 81 I C 1.529 177.788 176.117 0.237 0.000 1.063 81 I CA 0.439 61.905 61.300 0.276 0.000 1.351 81 I CB 0.668 38.866 38.000 0.330 0.000 1.410 81 I HN 0.622 nan 8.210 nan 0.000 0.505 82 R N 2.437 123.076 120.500 0.230 0.000 2.223 82 R HA 0.236 4.576 4.340 -0.000 0.000 0.198 82 R C 0.479 176.895 176.300 0.194 0.000 0.984 82 R CA 0.238 56.438 56.100 0.167 0.000 1.018 82 R CB 0.333 30.699 30.300 0.110 0.000 0.945 82 R HN 0.598 nan 8.270 nan 0.000 0.479 83 S N -0.136 115.708 115.700 0.239 0.000 2.579 83 S HA 0.639 5.109 4.470 -0.000 0.000 0.272 83 S C -1.686 173.010 174.600 0.159 0.000 1.141 83 S CA -0.709 57.608 58.200 0.196 0.000 0.843 83 S CB 1.311 64.614 63.200 0.172 0.000 1.122 83 S HN 0.048 nan 8.310 nan 0.000 0.468 84 L N 1.724 123.001 121.223 0.089 0.000 2.466 84 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 84 L C -1.104 175.757 176.870 -0.015 0.000 0.973 84 L CA -0.604 54.200 54.840 -0.059 0.000 0.826 84 L CB 2.810 44.733 42.059 -0.227 0.000 1.372 84 L HN 0.658 nan 8.230 nan 0.000 0.409 85 T N 1.473 115.904 114.554 -0.206 0.000 2.991 85 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 85 T C -1.164 173.418 174.700 -0.197 0.000 1.015 85 T CA -0.350 61.707 62.100 -0.071 0.000 1.007 85 T CB 0.952 69.769 68.868 -0.085 0.000 1.034 85 T HN 0.140 nan 8.240 nan 0.000 0.446 86 F N 2.816 122.918 119.950 0.253 0.000 2.375 86 F HA 0.481 5.008 4.527 -0.000 0.000 0.361 86 F C 0.518 176.491 175.800 0.288 0.000 1.117 86 F CA -0.889 57.273 58.000 0.270 0.000 1.037 86 F CB 1.390 40.568 39.000 0.297 0.000 1.192 86 F HN 0.207 nan 8.300 nan 0.000 0.452 87 K N 3.169 123.758 120.400 0.315 0.000 2.213 87 K HA 0.489 4.809 4.320 -0.000 0.000 0.270 87 K C -0.078 176.655 176.600 0.223 0.000 1.002 87 K CA -0.325 56.088 56.287 0.211 0.000 0.868 87 K CB 1.069 33.631 32.500 0.103 0.000 1.093 87 K HN 0.738 nan 8.250 nan 0.000 0.454 88 T N -0.183 114.477 114.554 0.176 0.000 2.919 88 T HA 0.184 4.534 4.350 -0.000 0.000 0.282 88 T C 1.102 175.776 174.700 -0.043 0.000 1.020 88 T CA -0.762 61.394 62.100 0.093 0.000 0.994 88 T CB 0.875 69.831 68.868 0.146 0.000 1.180 88 T HN 0.668 nan 8.240 nan 0.000 0.566 89 N N 0.285 118.851 118.700 -0.223 0.000 2.550 89 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 89 N C 0.959 176.390 175.510 -0.132 0.000 1.110 89 N CA 0.427 53.344 53.050 -0.223 0.000 0.912 89 N CB -0.129 38.086 38.487 -0.453 0.000 0.968 89 N HN 0.423 nan 8.380 nan 0.000 0.448 90 K N -0.111 120.228 120.400 -0.101 0.000 2.329 90 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 90 K C 0.973 177.527 176.600 -0.077 0.000 1.085 90 K CA 0.621 56.868 56.287 -0.066 0.000 0.961 90 K CB 0.569 33.048 32.500 -0.035 0.000 0.971 90 K HN 0.651 nan 8.250 nan 0.000 0.502 91 Q N -1.192 118.546 119.800 -0.103 0.000 2.782 91 Q HA 0.332 4.672 4.340 -0.000 0.000 0.308 91 Q C -1.374 174.491 176.000 -0.225 0.000 0.883 91 Q CA -0.763 54.926 55.803 -0.191 0.000 0.755 91 Q CB 1.147 29.705 28.738 -0.300 0.000 1.454 91 Q HN -0.204 nan 8.270 nan 0.000 0.452 92 T N 1.558 115.957 114.554 -0.260 0.000 2.786 92 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 92 T C -1.449 173.099 174.700 -0.253 0.000 0.992 92 T CA -0.271 61.735 62.100 -0.156 0.000 0.954 92 T CB 0.165 68.990 68.868 -0.071 0.000 0.934 92 T HN 0.359 nan 8.240 nan 0.000 0.440 93 Y N 2.571 122.967 120.300 0.161 0.000 2.632 93 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 93 Y C 1.635 177.580 175.900 0.075 0.000 1.237 93 Y CA -0.621 57.622 58.100 0.239 0.000 1.595 93 Y CB -0.385 38.334 38.460 0.431 0.000 1.508 93 Y HN 0.907 nan 8.280 nan 0.000 0.480 94 G N 3.607 112.350 108.800 -0.096 0.000 3.377 94 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.230 94 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.230 94 G C -2.479 172.067 174.900 -0.590 0.000 1.240 94 G CA -1.022 43.904 45.100 -0.291 0.000 0.860 94 G HN 0.322 nan 8.290 nan 0.000 0.585 95 P HA 0.093 nan 4.420 nan 0.000 0.262 95 P C -0.882 176.104 177.300 -0.523 0.000 1.182 95 P CA 0.812 63.725 63.100 -0.312 0.000 0.761 95 P CB 0.133 31.735 31.700 -0.162 0.000 0.795 96 Y N 2.201 122.444 120.300 -0.096 0.000 2.361 96 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 96 Y C 1.117 176.909 175.900 -0.179 0.000 0.965 96 Y CA -0.000 57.873 58.100 -0.379 0.000 1.091 96 Y CB 2.039 40.273 38.460 -0.377 0.000 1.182 96 Y HN 0.767 nan 8.280 nan 0.000 0.450 97 G N 0.512 109.326 108.800 0.022 0.000 2.428 97 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.202 97 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.202 97 G C -1.833 173.142 174.900 0.124 0.000 1.247 97 G CA -0.872 44.370 45.100 0.236 0.000 1.020 97 G HN 0.565 nan 8.290 nan 0.000 0.529 98 V N 1.467 121.437 119.914 0.093 0.000 2.350 98 V HA 0.516 4.636 4.120 -0.000 0.000 0.276 98 V C 1.240 177.274 176.094 -0.100 0.000 1.028 98 V CA 0.487 62.786 62.300 -0.002 0.000 0.860 98 V CB 1.001 32.822 31.823 -0.002 0.000 0.990 98 V HN 1.430 nan 8.190 nan 0.000 0.453 99 T N 0.960 115.366 114.554 -0.246 0.000 3.607 99 T HA 0.266 4.616 4.350 -0.000 0.000 0.225 99 T C 0.207 174.295 174.700 -1.020 0.000 0.904 99 T CA -0.451 61.244 62.100 -0.674 0.000 0.962 99 T CB -0.910 67.631 68.868 -0.545 0.000 1.221 99 T HN 0.514 nan 8.240 nan 0.000 0.641 100 N N 0.640 119.012 118.700 -0.548 0.000 2.238 100 N HA 0.726 5.466 4.740 -0.000 0.000 0.302 100 N C 0.431 175.942 175.510 0.003 0.000 1.072 100 N CA 0.068 52.942 53.050 -0.293 0.000 0.792 100 N CB 2.193 40.600 38.487 -0.133 0.000 1.425 100 N HN 0.609 nan 8.380 nan 0.000 0.478 101 G N 0.171 109.065 108.800 0.157 0.000 2.301 101 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.194 101 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.194 101 G C -1.299 173.792 174.900 0.318 0.000 1.266 101 G CA -0.717 44.522 45.100 0.232 0.000 1.210 101 G HN 0.468 nan 8.290 nan 0.000 0.524 102 T N 3.827 118.521 114.554 0.235 0.000 2.744 102 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 102 T C -2.496 172.201 174.700 -0.005 0.000 0.957 102 T CA -0.517 61.654 62.100 0.118 0.000 1.002 102 T CB 1.790 70.709 68.868 0.085 0.000 0.919 102 T HN 0.406 nan 8.240 nan 0.000 0.468 103 P HA 0.489 nan 4.420 nan 0.000 0.277 103 P C -0.977 176.222 177.300 -0.167 0.000 1.240 103 P CA -0.570 62.192 63.100 -0.564 0.000 0.798 103 P CB 0.390 31.732 31.700 -0.596 0.000 0.979 104 F N -1.310 118.482 119.950 -0.263 0.000 2.619 104 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 104 F C -1.241 174.488 175.800 -0.117 0.000 1.097 104 F CA -1.069 56.844 58.000 -0.144 0.000 0.953 104 F CB 1.476 40.416 39.000 -0.101 0.000 1.287 104 F HN 0.350 nan 8.300 nan 0.000 0.446 105 S N 2.974 118.712 115.700 0.064 0.000 2.543 105 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 105 S C -2.113 172.545 174.600 0.097 0.000 1.148 105 S CA -0.690 57.498 58.200 -0.021 0.000 0.914 105 S CB 1.705 64.847 63.200 -0.097 0.000 1.096 105 S HN 1.309 nan 8.310 nan 0.000 0.471 106 L N 2.912 124.206 121.223 0.118 0.000 2.433 106 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 106 L C -3.015 173.913 176.870 0.096 0.000 1.063 106 L CA -1.610 53.300 54.840 0.117 0.000 0.922 106 L CB 1.099 43.256 42.059 0.163 0.000 1.238 106 L HN 0.463 nan 8.230 nan 0.000 0.466 107 P HA 0.409 nan 4.420 nan 0.000 0.284 107 P C -0.882 176.465 177.300 0.079 0.000 1.253 107 P CA -0.013 63.128 63.100 0.068 0.000 0.800 107 P CB 1.123 32.849 31.700 0.043 0.000 0.961 108 I N 2.227 122.857 120.570 0.101 0.000 2.390 108 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 108 I C 1.401 177.577 176.117 0.098 0.000 1.016 108 I CA -0.215 61.144 61.300 0.100 0.000 1.151 108 I CB 1.575 39.652 38.000 0.128 0.000 1.293 108 I HN 0.419 nan 8.210 nan 0.000 0.458 109 E N 4.239 124.481 120.200 0.070 0.000 2.107 109 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 109 E C 0.214 176.851 176.600 0.063 0.000 0.982 109 E CA 0.849 57.287 56.400 0.064 0.000 0.809 109 E CB 0.404 30.130 29.700 0.043 0.000 0.756 109 E HN 0.620 nan 8.360 nan 0.000 0.459 110 N N -1.212 117.517 118.700 0.050 0.000 2.452 110 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 110 N C -1.165 174.357 175.510 0.020 0.000 1.078 110 N CA 0.492 53.560 53.050 0.030 0.000 0.947 110 N CB 1.971 40.469 38.487 0.018 0.000 1.655 110 N HN 0.224 nan 8.380 nan 0.000 0.490 111 G N 0.737 109.535 108.800 -0.004 0.000 2.354 111 G HA2 0.173 4.133 3.960 -0.000 0.000 0.582 111 G HA3 0.173 4.133 3.960 -0.000 0.000 0.582 111 G C -2.149 172.750 174.900 -0.002 0.000 1.316 111 G CA -0.835 44.263 45.100 -0.003 0.000 0.995 111 G HN 0.540 nan 8.290 nan 0.000 0.573 112 L N -0.287 120.948 121.223 0.020 0.000 2.388 112 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 112 L C 0.256 177.184 176.870 0.097 0.000 0.998 112 L CA -1.061 53.814 54.840 0.058 0.000 0.817 112 L CB 2.314 44.396 42.059 0.039 0.000 1.338 112 L HN 0.561 nan 8.230 nan 0.000 0.414 113 I N 2.444 123.096 120.570 0.137 0.000 2.416 113 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 113 I C 0.758 176.958 176.117 0.139 0.000 1.051 113 I CA -0.122 61.241 61.300 0.104 0.000 1.375 113 I CB 1.285 39.345 38.000 0.100 0.000 1.407 113 I HN 0.458 nan 8.210 nan 0.000 0.516 114 V N 2.283 122.270 119.914 0.121 0.000 3.252 114 V HA 0.678 4.798 4.120 -0.000 0.000 0.320 114 V C 0.275 176.429 176.094 0.099 0.000 1.459 114 V CA -0.034 62.355 62.300 0.150 0.000 1.095 114 V CB 0.040 31.912 31.823 0.081 0.000 0.997 114 V HN 0.868 nan 8.190 nan 0.000 0.469 115 G N -0.250 108.619 108.800 0.114 0.000 2.411 115 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 115 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 115 G C -1.907 173.107 174.900 0.190 0.000 1.542 115 G CA -0.565 44.590 45.100 0.092 0.000 0.814 115 G HN 0.084 nan 8.290 nan 0.000 0.557 116 F N 0.317 120.598 119.950 0.552 0.000 2.588 116 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 116 F C 0.351 176.439 175.800 0.479 0.000 1.069 116 F CA -0.658 57.676 58.000 0.557 0.000 0.931 116 F CB 3.072 42.394 39.000 0.537 0.000 1.260 116 F HN 0.721 nan 8.300 nan 0.000 0.465 117 K N 0.618 121.261 120.400 0.405 0.000 2.555 117 K HA 0.960 5.280 4.320 -0.000 0.000 0.279 117 K C -0.814 175.413 176.600 -0.621 0.000 0.986 117 K CA -0.983 55.161 56.287 -0.239 0.000 0.880 117 K CB 2.555 35.061 32.500 0.010 0.000 1.474 117 K HN 0.898 nan 8.250 nan 0.000 0.433 118 G N -0.019 108.007 108.800 -1.291 0.000 2.455 118 G HA2 0.318 4.278 3.960 -0.000 0.000 0.223 118 G HA3 0.318 4.278 3.960 -0.000 0.000 0.223 118 G C -1.647 172.712 174.900 -0.901 0.000 1.226 118 G CA -0.080 44.532 45.100 -0.813 0.000 0.948 118 G HN 0.794 nan 8.290 nan 0.000 0.478 119 S N -0.924 114.350 115.700 -0.711 0.000 2.533 119 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 119 S C -1.525 172.975 174.600 -0.166 0.000 1.143 119 S CA -0.636 57.310 58.200 -0.424 0.000 0.891 119 S CB 1.133 63.878 63.200 -0.759 0.000 1.105 119 S HN 0.848 nan 8.310 nan 0.000 0.468 120 I N 3.453 123.975 120.570 -0.080 0.000 2.569 120 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 120 I C 0.719 176.572 176.117 -0.440 0.000 1.088 120 I CA -0.765 60.432 61.300 -0.172 0.000 1.047 120 I CB 2.115 40.036 38.000 -0.132 0.000 1.237 120 I HN 0.800 nan 8.210 nan 0.000 0.421 121 G N 2.995 111.438 108.800 -0.596 0.000 2.851 121 G HA2 0.104 4.064 3.960 -0.000 0.000 0.208 121 G HA3 0.104 4.064 3.960 -0.000 0.000 0.208 121 G C 0.258 174.562 174.900 -0.994 0.000 1.894 121 G CA 0.367 44.701 45.100 -1.276 0.000 0.732 121 G HN 0.436 nan 8.290 nan 0.000 0.802 122 Y N -0.441 119.360 120.300 -0.832 0.000 2.337 122 Y HA 0.242 4.792 4.550 -0.000 0.000 0.293 122 Y C 0.785 176.077 175.900 -1.013 0.000 1.123 122 Y CA 0.014 57.540 58.100 -0.957 0.000 1.201 122 Y CB 0.251 37.759 38.460 -1.587 0.000 1.011 122 Y HN 0.164 nan 8.280 nan 0.000 0.545 123 W N -1.740 119.613 121.300 0.089 0.000 3.040 123 W HA 0.352 5.012 4.660 -0.000 0.000 0.344 123 W C -1.095 175.406 176.519 -0.030 0.000 1.201 123 W CA -1.802 55.580 57.345 0.062 0.000 1.119 123 W CB 0.659 30.217 29.460 0.163 0.000 1.478 123 W HN -0.492 nan 8.180 nan 0.000 0.586 124 L N 3.090 124.451 121.223 0.230 0.000 2.565 124 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 124 L C 1.077 178.049 176.870 0.169 0.000 1.137 124 L CA 0.926 55.845 54.840 0.131 0.000 0.915 124 L CB -0.322 41.810 42.059 0.122 0.000 1.232 124 L HN 0.245 nan 8.230 nan 0.000 0.473 125 D N 4.680 125.119 120.400 0.064 0.000 2.117 125 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 125 D C -0.236 176.203 176.300 0.233 0.000 0.982 125 D CA 1.810 55.883 54.000 0.122 0.000 0.828 125 D CB 0.039 40.858 40.800 0.031 0.000 0.967 125 D HN 0.646 nan 8.370 nan 0.000 0.464 126 Y N -1.703 118.682 120.300 0.143 0.000 2.810 126 Y HA 0.442 4.992 4.550 -0.000 0.000 0.355 126 Y C -1.614 174.405 175.900 0.198 0.000 1.211 126 Y CA -2.067 56.084 58.100 0.085 0.000 1.112 126 Y CB 0.426 38.859 38.460 -0.046 0.000 1.383 126 Y HN -0.129 nan 8.280 nan 0.000 0.458 127 F N -1.103 118.946 119.950 0.164 0.000 2.693 127 F HA 0.897 5.424 4.527 -0.000 0.000 0.309 127 F C -1.579 174.284 175.800 0.106 0.000 1.129 127 F CA -1.011 57.055 58.000 0.110 0.000 0.948 127 F CB 1.715 40.826 39.000 0.184 0.000 1.315 127 F HN 0.583 nan 8.300 nan 0.000 0.447 128 S N 1.546 117.351 115.700 0.175 0.000 2.599 128 S HA 0.803 5.273 4.470 -0.000 0.000 0.294 128 S C -1.095 173.621 174.600 0.194 0.000 1.094 128 S CA -0.787 57.418 58.200 0.009 0.000 0.931 128 S CB 1.932 65.079 63.200 -0.088 0.000 1.093 128 S HN 0.608 nan 8.310 nan 0.000 0.488 129 I N 1.955 122.555 120.570 0.049 0.000 2.465 129 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 129 I C -1.395 174.705 176.117 -0.028 0.000 1.014 129 I CA -0.683 60.627 61.300 0.016 0.000 1.093 129 I CB 1.344 39.368 38.000 0.039 0.000 1.267 129 I HN 0.555 nan 8.210 nan 0.000 0.431 130 Y N 6.108 126.347 120.300 -0.102 0.000 2.316 130 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 130 Y C -0.057 175.812 175.900 -0.051 0.000 1.083 130 Y CA -0.195 57.867 58.100 -0.062 0.000 1.206 130 Y CB 0.893 39.320 38.460 -0.055 0.000 1.195 130 Y HN 0.273 nan 8.280 nan 0.000 0.497 131 L N 2.649 123.929 121.223 0.096 0.000 2.342 131 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 131 L C -0.186 176.721 176.870 0.060 0.000 1.008 131 L CA -0.655 54.225 54.840 0.066 0.000 0.818 131 L CB 2.131 44.211 42.059 0.035 0.000 1.296 131 L HN 0.624 nan 8.230 nan 0.000 0.427 132 S N 1.303 117.033 115.700 0.051 0.000 2.587 132 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 132 S C -1.081 173.532 174.600 0.020 0.000 1.154 132 S CA -0.610 57.611 58.200 0.034 0.000 0.824 132 S CB 1.252 64.474 63.200 0.037 0.000 1.118 132 S HN 0.465 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.228 121.223 0.009 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502