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 3c5z_1_G DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.091 176.117 -0.043 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 2 E N 3.041 123.211 120.200 -0.050 0.000 6.993 2 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 2 E C -0.919 175.652 176.600 -0.048 0.000 1.113 2 E CA 0.873 57.244 56.400 -0.048 0.000 1.400 2 E CB -0.618 29.060 29.700 -0.037 0.000 0.936 2 E HN 2.055 nan 8.360 nan 0.000 0.285 3 A N 4.360 127.142 122.820 -0.063 0.000 2.586 3 A HA 0.341 4.661 4.320 -0.000 0.000 0.296 3 A C -0.133 177.384 177.584 -0.113 0.000 1.040 3 A CA -0.201 51.797 52.037 -0.065 0.000 0.701 3 A CB 0.986 19.955 19.000 -0.051 0.000 1.277 3 A HN 0.415 nan 8.150 nan 0.000 0.413 4 D N 0.883 121.200 120.400 -0.139 0.000 2.219 4 D HA 0.058 4.697 4.640 -0.000 0.000 0.205 4 D C 0.235 176.194 176.300 -0.569 0.000 0.970 4 D CA 1.881 55.690 54.000 -0.317 0.000 0.851 4 D CB 0.031 40.660 40.800 -0.285 0.000 0.943 4 D HN 0.548 nan 8.370 nan 0.000 0.488 5 H N -1.463 117.573 119.070 -0.057 0.000 2.996 5 H HA 0.456 5.012 4.556 -0.000 0.000 0.368 5 H C -1.034 174.164 175.328 -0.217 0.000 1.185 5 H CA -0.648 55.307 56.048 -0.154 0.000 1.160 5 H CB 1.877 31.627 29.762 -0.020 0.000 1.820 5 H HN -0.319 nan 8.280 nan 0.000 0.547 6 V N 1.387 121.137 119.914 -0.273 0.000 2.483 6 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 6 V C 0.265 176.090 176.094 -0.448 0.000 1.027 6 V CA -0.756 61.378 62.300 -0.277 0.000 0.855 6 V CB 1.991 33.682 31.823 -0.219 0.000 0.995 6 V HN 0.915 nan 8.190 nan 0.000 0.424 7 G N 2.075 110.664 108.800 -0.351 0.000 2.502 7 G HA2 0.575 4.535 3.960 -0.000 0.000 0.311 7 G HA3 0.575 4.535 3.960 -0.000 0.000 0.311 7 G C -0.404 173.919 174.900 -0.961 0.000 1.270 7 G CA -0.370 44.421 45.100 -0.515 0.000 0.948 7 G HN 0.559 nan 8.290 nan 0.000 0.487 8 T N 2.691 116.794 114.554 -0.751 0.000 2.743 8 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 8 T C -0.973 173.280 174.700 -0.745 0.000 0.972 8 T CA -0.042 61.686 62.100 -0.621 0.000 0.967 8 T CB 0.364 69.050 68.868 -0.304 0.000 0.926 8 T HN 0.374 nan 8.240 nan 0.000 0.459 9 Y N 0.090 120.088 120.300 -0.502 0.000 2.468 9 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 9 Y C 1.264 176.625 175.900 -0.898 0.000 1.021 9 Y CA -1.342 56.099 58.100 -1.098 0.000 1.079 9 Y CB 1.425 39.328 38.460 -0.929 0.000 1.226 9 Y HN 0.807 nan 8.280 nan 0.000 0.460 10 G N 1.428 109.591 108.800 -1.061 0.000 2.168 10 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 10 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 10 G C -0.038 174.584 174.900 -0.464 0.000 0.997 10 G CA -0.059 44.770 45.100 -0.453 0.000 0.708 10 G HN 0.643 nan 8.290 nan 0.000 0.520 11 I N 1.768 122.045 120.570 -0.488 0.000 2.907 11 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 11 I C 0.527 176.520 176.117 -0.208 0.000 1.189 11 I CA 0.723 61.865 61.300 -0.262 0.000 1.376 11 I CB 0.113 37.989 38.000 -0.206 0.000 1.420 11 I HN 0.105 nan 8.210 nan 0.000 0.544 12 S N 5.842 121.539 115.700 -0.005 0.000 2.449 12 S HA 0.609 5.079 4.470 -0.000 0.000 0.310 12 S C -0.222 174.481 174.600 0.172 0.000 1.096 12 S CA -0.668 57.629 58.200 0.162 0.000 1.095 12 S CB 1.974 65.335 63.200 0.269 0.000 1.007 12 S HN 0.312 nan 8.310 nan 0.000 0.474 13 V N 3.813 123.843 119.914 0.193 0.000 2.680 13 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 13 V C -1.328 174.904 176.094 0.230 0.000 1.052 13 V CA -0.663 61.743 62.300 0.176 0.000 0.908 13 V CB 1.726 33.596 31.823 0.078 0.000 1.001 13 V HN 0.883 nan 8.190 nan 0.000 0.431 14 Y N 3.107 123.430 120.300 0.038 0.000 2.513 14 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 14 Y C -0.557 175.344 175.900 0.001 0.000 1.055 14 Y CA -0.546 57.569 58.100 0.025 0.000 1.020 14 Y CB 2.146 40.637 38.460 0.052 0.000 1.301 14 Y HN 0.743 nan 8.280 nan 0.000 0.453 15 Q N 2.171 121.806 119.800 -0.275 0.000 2.462 15 Q HA 0.773 5.113 4.340 -0.000 0.000 0.285 15 Q C -1.723 174.175 176.000 -0.169 0.000 1.035 15 Q CA -1.314 54.409 55.803 -0.133 0.000 0.799 15 Q CB 2.731 31.378 28.738 -0.151 0.000 1.452 15 Q HN 0.493 nan 8.270 nan 0.000 0.404 16 S N 0.246 115.919 115.700 -0.045 0.000 2.548 16 S HA 0.745 5.215 4.470 -0.000 0.000 0.286 16 S C -2.389 172.187 174.600 -0.040 0.000 1.098 16 S CA -0.871 57.313 58.200 -0.027 0.000 0.930 16 S CB 1.149 64.370 63.200 0.035 0.000 1.070 16 S HN 0.589 nan 8.310 nan 0.000 0.480 17 P HA 0.687 nan 4.420 nan 0.000 0.279 17 P C 0.631 177.909 177.300 -0.038 0.000 1.276 17 P CA 0.024 63.106 63.100 -0.030 0.000 0.801 17 P CB 0.458 32.139 31.700 -0.032 0.000 1.127 18 G N -0.692 108.089 108.800 -0.032 0.000 2.238 18 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 18 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 18 G C -0.307 174.540 174.900 -0.087 0.000 0.996 18 G CA 0.052 45.126 45.100 -0.044 0.000 0.632 18 G HN 0.597 nan 8.290 nan 0.000 0.503 19 D N -0.158 120.149 120.400 -0.154 0.000 2.812 19 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 19 D C 0.440 176.486 176.300 -0.423 0.000 1.162 19 D CA 1.566 55.391 54.000 -0.291 0.000 0.740 19 D CB -1.420 39.413 40.800 0.054 0.000 1.000 19 D HN 0.874 nan 8.370 nan 0.000 0.416 20 I N 0.080 120.306 120.570 -0.573 0.000 2.307 20 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 20 I C 1.363 177.218 176.117 -0.437 0.000 1.021 20 I CA -0.554 60.532 61.300 -0.357 0.000 1.224 20 I CB 1.735 39.596 38.000 -0.232 0.000 1.376 20 I HN 0.129 nan 8.210 nan 0.000 0.470 21 G N 4.710 113.406 108.800 -0.174 0.000 2.473 21 G HA2 0.663 4.623 3.960 -0.000 0.000 0.321 21 G HA3 0.663 4.623 3.960 -0.000 0.000 0.321 21 G C -1.508 173.464 174.900 0.120 0.000 1.200 21 G CA -0.448 44.695 45.100 0.072 0.000 0.963 21 G HN 0.576 nan 8.290 nan 0.000 0.483 22 Q N -0.487 119.420 119.800 0.178 0.000 2.309 22 Q HA 0.497 4.837 4.340 -0.000 0.000 0.273 22 Q C -2.402 173.759 176.000 0.270 0.000 1.040 22 Q CA -0.868 55.042 55.803 0.179 0.000 0.834 22 Q CB 2.748 31.537 28.738 0.085 0.000 1.345 22 Q HN 0.607 nan 8.270 nan 0.000 0.414 23 Y N 2.396 122.803 120.300 0.178 0.000 2.346 23 Y HA 0.572 5.122 4.550 -0.000 0.000 0.332 23 Y C -1.199 174.823 175.900 0.203 0.000 0.985 23 Y CA -0.077 58.143 58.100 0.200 0.000 1.112 23 Y CB 1.869 40.478 38.460 0.248 0.000 1.170 23 Y HN 0.719 nan 8.280 nan 0.000 0.447 24 T N 1.623 116.038 114.554 -0.232 0.000 2.841 24 T HA 0.673 5.023 4.350 -0.000 0.000 0.296 24 T C -1.622 172.919 174.700 -0.265 0.000 1.166 24 T CA -0.735 61.260 62.100 -0.174 0.000 1.007 24 T CB 1.873 70.644 68.868 -0.160 0.000 1.253 24 T HN 0.292 nan 8.240 nan 0.000 0.511 25 F N 0.386 119.884 119.950 -0.753 0.000 2.540 25 F HA 0.656 5.183 4.527 0.000 0.000 0.317 25 F C 0.243 175.814 175.800 -0.382 0.000 1.104 25 F CA -0.794 56.809 58.000 -0.661 0.000 0.913 25 F CB 2.369 40.647 39.000 -1.204 0.000 1.170 25 F HN 0.740 nan 8.300 nan 0.000 0.450 26 E N 2.304 122.490 120.200 -0.025 0.000 2.359 26 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 26 E C -1.885 174.846 176.600 0.219 0.000 0.920 26 E CA -1.033 55.423 56.400 0.093 0.000 0.788 26 E CB 3.283 33.018 29.700 0.059 0.000 1.279 26 E HN 0.400 nan 8.360 nan 0.000 0.438 27 F N 1.211 121.227 119.950 0.109 0.000 2.651 27 F HA 0.190 4.717 4.527 0.000 0.000 0.329 27 F C -1.167 174.710 175.800 0.127 0.000 1.186 27 F CA -0.588 57.475 58.000 0.106 0.000 1.046 27 F CB 1.187 40.291 39.000 0.172 0.000 1.296 27 F HN 0.429 nan 8.300 nan 0.000 0.497 28 D N 4.432 124.531 120.400 -0.501 0.000 2.708 28 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 28 D C 1.110 177.400 176.300 -0.016 0.000 1.146 28 D CA 2.161 56.009 54.000 -0.254 0.000 0.662 28 D CB -1.070 39.642 40.800 -0.148 0.000 1.059 28 D HN 1.407 nan 8.370 nan 0.000 0.428 29 G N -0.612 108.204 108.800 0.026 0.000 2.143 29 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 29 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 29 G C -0.236 174.785 174.900 0.203 0.000 0.991 29 G CA 0.362 45.529 45.100 0.111 0.000 0.689 29 G HN 0.501 nan 8.290 nan 0.000 0.522 30 D N -0.059 120.517 120.400 0.294 0.000 2.481 30 D HA 0.353 4.993 4.640 -0.000 0.000 0.244 30 D C -0.111 176.463 176.300 0.457 0.000 1.057 30 D CA -0.489 53.755 54.000 0.408 0.000 0.848 30 D CB 1.549 42.554 40.800 0.341 0.000 1.388 30 D HN 0.362 nan 8.370 nan 0.000 0.475 31 E N 2.411 122.925 120.200 0.522 0.000 2.290 31 E HA 0.076 4.426 4.350 -0.000 0.000 0.277 31 E C 0.506 177.243 176.600 0.228 0.000 1.035 31 E CA -0.259 56.277 56.400 0.226 0.000 0.873 31 E CB 0.847 30.573 29.700 0.043 0.000 1.029 31 E HN 0.414 nan 8.360 nan 0.000 0.419 32 L N 5.027 126.308 121.223 0.097 0.000 2.127 32 L HA 0.101 4.441 4.340 -0.000 0.000 0.203 32 L C 0.238 177.138 176.870 0.051 0.000 1.080 32 L CA 0.691 55.636 54.840 0.175 0.000 0.768 32 L CB -0.073 42.004 42.059 0.030 0.000 0.924 32 L HN 0.612 nan 8.230 nan 0.000 0.444 33 F N -2.988 116.868 119.950 -0.157 0.000 2.878 33 F HA 0.452 4.979 4.527 -0.000 0.000 0.322 33 F C -1.236 174.491 175.800 -0.123 0.000 1.154 33 F CA -2.135 55.675 58.000 -0.316 0.000 0.896 33 F CB 0.458 38.793 39.000 -1.107 0.000 1.313 33 F HN -0.061 nan 8.300 nan 0.000 0.451 34 Y N -0.604 119.809 120.300 0.188 0.000 2.638 34 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 34 Y C -2.008 174.079 175.900 0.312 0.000 1.084 34 Y CA -2.041 56.175 58.100 0.193 0.000 1.068 34 Y CB 1.419 39.921 38.460 0.070 0.000 1.294 34 Y HN 0.585 nan 8.280 nan 0.000 0.480 35 V N 2.324 122.472 119.914 0.390 0.000 2.384 35 V HA 0.185 4.305 4.120 -0.000 0.000 0.287 35 V C -0.638 175.620 176.094 0.273 0.000 1.020 35 V CA -0.781 61.665 62.300 0.243 0.000 0.850 35 V CB 1.288 33.323 31.823 0.353 0.000 0.987 35 V HN 0.847 nan 8.190 nan 0.000 0.436 36 D N 4.693 125.172 120.400 0.132 0.000 2.338 36 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 36 D C 0.921 177.313 176.300 0.153 0.000 1.237 36 D CA -0.399 53.727 54.000 0.209 0.000 0.883 36 D CB 1.431 42.316 40.800 0.142 0.000 1.087 36 D HN 0.248 nan 8.370 nan 0.000 0.485 37 L N 3.663 124.989 121.223 0.171 0.000 2.191 37 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 37 L C 1.614 178.539 176.870 0.093 0.000 1.103 37 L CA 1.297 56.214 54.840 0.128 0.000 0.769 37 L CB -0.788 41.358 42.059 0.145 0.000 0.908 37 L HN 0.445 nan 8.230 nan 0.000 0.438 38 D N 0.063 120.518 120.400 0.092 0.000 2.232 38 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 38 D C 1.954 178.287 176.300 0.056 0.000 0.982 38 D CA 0.706 54.747 54.000 0.069 0.000 0.892 38 D CB -0.039 40.802 40.800 0.069 0.000 1.040 38 D HN 0.249 nan 8.370 nan 0.000 0.463 39 K N 0.865 121.302 120.400 0.062 0.000 2.442 39 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 39 K C 0.044 176.662 176.600 0.030 0.000 1.044 39 K CA 0.250 56.563 56.287 0.044 0.000 0.948 39 K CB -0.025 32.505 32.500 0.051 0.000 0.762 39 K HN 0.094 nan 8.250 nan 0.000 0.472 40 K N 1.817 122.238 120.400 0.035 0.000 3.278 40 K HA -0.228 4.092 4.320 -0.000 0.000 0.270 40 K C -0.524 176.073 176.600 -0.005 0.000 0.955 40 K CA 1.014 57.311 56.287 0.017 0.000 0.723 40 K CB -1.576 30.927 32.500 0.005 0.000 1.382 40 K HN 0.562 nan 8.250 nan 0.000 0.461 41 E N -1.300 118.898 120.200 -0.003 0.000 2.446 41 E HA 0.440 4.790 4.350 -0.000 0.000 0.276 41 E C -1.071 175.498 176.600 -0.052 0.000 0.969 41 E CA -1.151 55.232 56.400 -0.027 0.000 0.800 41 E CB 1.739 31.428 29.700 -0.019 0.000 1.341 41 E HN -0.025 nan 8.360 nan 0.000 0.460 42 T N 1.106 115.620 114.554 -0.067 0.000 2.749 42 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 42 T C -0.471 174.144 174.700 -0.142 0.000 0.970 42 T CA -0.542 61.474 62.100 -0.141 0.000 0.980 42 T CB 0.911 69.667 68.868 -0.187 0.000 0.924 42 T HN 0.308 nan 8.240 nan 0.000 0.456 43 V N 4.244 123.954 119.914 -0.339 0.000 2.311 43 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 43 V C -0.617 175.426 176.094 -0.084 0.000 1.022 43 V CA -1.186 60.960 62.300 -0.257 0.000 0.830 43 V CB 0.179 31.621 31.823 -0.634 0.000 1.012 43 V HN 0.823 nan 8.190 nan 0.000 0.452 44 W N 4.411 125.742 121.300 0.051 0.000 2.287 44 W HA 0.401 5.061 4.660 0.000 0.000 0.313 44 W C 1.371 177.988 176.519 0.163 0.000 1.267 44 W CA -0.525 56.939 57.345 0.198 0.000 1.201 44 W CB 0.984 30.548 29.460 0.173 0.000 1.196 44 W HN 0.597 nan 8.180 nan 0.000 0.536 45 M N 2.521 122.352 119.600 0.385 0.000 2.065 45 M HA -0.106 4.374 4.480 -0.000 0.000 0.259 45 M C 0.395 176.769 176.300 0.123 0.000 1.069 45 M CA 1.818 57.276 55.300 0.262 0.000 1.110 45 M CB -0.176 32.585 32.600 0.268 0.000 1.328 45 M HN 0.200 nan 8.290 nan 0.000 0.405 46 L N 1.541 122.797 121.223 0.055 0.000 2.288 46 L HA 0.279 4.619 4.340 -0.000 0.000 0.283 46 L C -1.620 175.211 176.870 -0.066 0.000 1.072 46 L CA -1.758 52.949 54.840 -0.222 0.000 0.862 46 L CB 0.552 42.069 42.059 -0.904 0.000 1.245 46 L HN 0.135 nan 8.230 nan 0.000 0.432 47 P HA -0.264 nan 4.420 nan 0.000 0.217 47 P C 0.850 178.121 177.300 -0.048 0.000 1.148 47 P CA 1.390 64.495 63.100 0.008 0.000 0.834 47 P CB 0.197 31.885 31.700 -0.020 0.000 0.783 48 E N -1.254 118.903 120.200 -0.072 0.000 2.333 48 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 48 E C 1.621 178.268 176.600 0.079 0.000 1.007 48 E CA 0.798 57.181 56.400 -0.028 0.000 0.845 48 E CB -0.846 28.841 29.700 -0.021 0.000 0.766 48 E HN 0.181 nan 8.360 nan 0.000 0.507 49 F N 1.915 121.782 119.950 -0.138 0.000 2.234 49 F HA 0.179 4.706 4.527 -0.000 0.000 0.296 49 F C 2.625 177.928 175.800 -0.829 0.000 1.089 49 F CA 0.870 58.705 58.000 -0.275 0.000 1.343 49 F CB -1.071 37.970 39.000 0.068 0.000 1.040 49 F HN 0.143 nan 8.300 nan 0.000 0.498 50 G N -0.516 107.805 108.800 -0.798 0.000 2.498 50 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 50 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 50 G C 1.518 176.050 174.900 -0.613 0.000 1.119 50 G CA 0.306 44.635 45.100 -1.285 0.000 0.766 50 G HN 0.256 nan 8.290 nan 0.000 0.552 51 Q N 0.054 119.639 119.800 -0.358 0.000 2.083 51 Q HA 0.060 4.400 4.340 -0.000 0.000 0.198 51 Q C 2.673 178.542 176.000 -0.219 0.000 0.969 51 Q CA 0.764 56.435 55.803 -0.219 0.000 0.838 51 Q CB -0.365 28.296 28.738 -0.129 0.000 0.900 51 Q HN 0.539 nan 8.270 nan 0.000 0.436 52 L N -0.207 120.874 121.223 -0.237 0.000 2.102 52 L HA 0.140 4.480 4.340 -0.000 0.000 0.202 52 L C 1.203 177.928 176.870 -0.242 0.000 1.076 52 L CA 0.744 55.463 54.840 -0.201 0.000 0.761 52 L CB -0.279 41.679 42.059 -0.167 0.000 0.921 52 L HN -0.043 nan 8.230 nan 0.000 0.444 53 A N -0.446 122.140 122.820 -0.390 0.000 2.330 53 A HA 0.734 5.054 4.320 -0.000 0.000 0.329 53 A C -0.240 177.130 177.584 -0.356 0.000 1.135 53 A CA -0.152 51.707 52.037 -0.297 0.000 0.817 53 A CB 1.262 20.166 19.000 -0.160 0.000 1.269 53 A HN 0.209 nan 8.150 nan 0.000 0.469 54 S N -0.468 115.235 115.700 0.005 0.000 2.685 54 S HA 0.852 5.322 4.470 -0.000 0.000 0.282 54 S C -1.165 173.591 174.600 0.259 0.000 1.159 54 S CA -0.563 57.722 58.200 0.141 0.000 0.833 54 S CB 1.553 64.746 63.200 -0.011 0.000 1.151 54 S HN 1.709 nan 8.310 nan 0.000 0.485 55 F N 1.400 121.311 119.950 -0.065 0.000 2.722 55 F HA 0.370 4.897 4.527 -0.000 0.000 0.336 55 F C -1.283 174.402 175.800 -0.191 0.000 1.216 55 F CA -0.632 57.235 58.000 -0.222 0.000 1.065 55 F CB 1.397 40.010 39.000 -0.644 0.000 1.325 55 F HN 0.781 nan 8.300 nan 0.000 0.524 56 D N 8.060 127.968 120.400 -0.820 0.000 2.401 56 D HA 0.187 4.827 4.640 -0.000 0.000 0.254 56 D C -1.777 174.023 176.300 -0.834 0.000 1.192 56 D CA -1.670 51.946 54.000 -0.641 0.000 0.885 56 D CB 1.909 42.447 40.800 -0.437 0.000 1.147 56 D HN 0.319 nan 8.370 nan 0.000 0.478 57 P HA -0.193 nan 4.420 nan 0.000 0.217 57 P C 1.177 178.341 177.300 -0.226 0.000 1.148 57 P CA 1.123 64.085 63.100 -0.231 0.000 0.834 57 P CB 0.298 31.925 31.700 -0.121 0.000 0.783 58 Q N -0.368 119.285 119.800 -0.243 0.000 2.152 58 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 58 Q C 2.224 178.113 176.000 -0.185 0.000 0.985 58 Q CA 2.208 57.904 55.803 -0.178 0.000 0.863 58 Q CB -1.531 27.113 28.738 -0.157 0.000 0.904 58 Q HN 0.239 nan 8.270 nan 0.000 0.422 59 G N -0.939 107.688 108.800 -0.287 0.000 2.476 59 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 59 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 59 G C 1.370 176.192 174.900 -0.129 0.000 1.164 59 G CA 0.838 45.860 45.100 -0.130 0.000 0.768 59 G HN 0.547 nan 8.290 nan 0.000 0.560 60 G N 0.606 109.227 108.800 -0.299 0.000 2.402 60 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 60 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 60 G C 1.842 176.512 174.900 -0.384 0.000 1.162 60 G CA 0.681 45.205 45.100 -0.960 0.000 0.777 60 G HN 0.417 nan 8.290 nan 0.000 0.539 61 L N -0.054 121.065 121.223 -0.173 0.000 2.012 61 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 61 L C 3.198 180.035 176.870 -0.055 0.000 1.073 61 L CA 1.448 56.246 54.840 -0.069 0.000 0.748 61 L CB -0.478 41.553 42.059 -0.047 0.000 0.891 61 L HN 0.280 nan 8.230 nan 0.000 0.431 62 Q N -0.485 119.275 119.800 -0.067 0.000 2.084 62 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 62 Q C 1.942 177.935 176.000 -0.010 0.000 0.978 62 Q CA 1.797 57.580 55.803 -0.035 0.000 0.844 62 Q CB -0.230 28.491 28.738 -0.030 0.000 0.898 62 Q HN 0.423 nan 8.270 nan 0.000 0.426 63 N N 0.205 118.902 118.700 -0.005 0.000 2.309 63 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 63 N C 1.400 176.963 175.510 0.090 0.000 1.018 63 N CA 0.614 53.712 53.050 0.079 0.000 0.876 63 N CB 0.129 38.739 38.487 0.206 0.000 0.972 63 N HN 0.137 nan 8.380 nan 0.000 0.434 64 I N 0.279 120.882 120.570 0.055 0.000 2.546 64 I HA -0.046 4.124 4.170 -0.000 0.000 0.255 64 I C 2.020 178.113 176.117 -0.040 0.000 1.163 64 I CA 0.574 61.918 61.300 0.073 0.000 1.457 64 I CB -1.292 36.783 38.000 0.125 0.000 1.092 64 I HN 0.122 nan 8.210 nan 0.000 0.434 65 A N 0.585 123.388 122.820 -0.028 0.000 1.902 65 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 65 A C 2.524 180.079 177.584 -0.048 0.000 1.181 65 A CA 1.536 53.543 52.037 -0.049 0.000 0.623 65 A CB -0.792 18.191 19.000 -0.027 0.000 0.818 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 V N -0.488 119.414 119.914 -0.020 0.000 2.244 66 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 66 V C 2.584 178.687 176.094 0.016 0.000 1.042 66 V CA 1.999 64.300 62.300 0.002 0.000 1.006 66 V CB -0.792 31.041 31.823 0.018 0.000 0.641 66 V HN 0.356 nan 8.190 nan 0.000 0.446 67 V N 0.151 120.062 119.914 -0.006 0.000 2.380 67 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 67 V C 2.458 178.456 176.094 -0.161 0.000 1.063 67 V CA 2.478 64.764 62.300 -0.023 0.000 1.055 67 V CB -0.746 31.098 31.823 0.035 0.000 0.657 67 V HN 0.587 nan 8.190 nan 0.000 0.455 68 K N -0.432 119.732 120.400 -0.393 0.000 2.063 68 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 68 K C 2.207 178.664 176.600 -0.238 0.000 1.048 68 K CA 2.302 58.169 56.287 -0.701 0.000 0.928 68 K CB -0.288 31.773 32.500 -0.731 0.000 0.713 68 K HN 0.672 nan 8.250 nan 0.000 0.442 69 H N 0.550 119.514 119.070 -0.178 0.000 2.321 69 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 69 H C 1.717 177.014 175.328 -0.052 0.000 1.087 69 H CA 2.256 58.253 56.048 -0.086 0.000 1.319 69 H CB 0.004 29.730 29.762 -0.060 0.000 1.379 69 H HN 0.308 nan 8.280 nan 0.000 0.501 70 N N 0.183 118.918 118.700 0.058 0.000 2.223 70 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 70 N C 1.879 177.375 175.510 -0.023 0.000 1.016 70 N CA 1.001 54.068 53.050 0.028 0.000 0.863 70 N CB -0.394 38.126 38.487 0.056 0.000 0.983 70 N HN 0.345 nan 8.380 nan 0.000 0.429 71 L N 0.631 121.841 121.223 -0.021 0.000 2.056 71 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 71 L C 2.034 178.890 176.870 -0.022 0.000 1.078 71 L CA 1.732 56.583 54.840 0.017 0.000 0.749 71 L CB -1.122 40.995 42.059 0.095 0.000 0.901 71 L HN 0.158 nan 8.230 nan 0.000 0.433 72 G N -0.792 107.958 108.800 -0.082 0.000 2.514 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G C 1.521 176.347 174.900 -0.123 0.000 1.198 72 G CA 1.359 46.391 45.100 -0.113 0.000 0.780 72 G HN 0.326 nan 8.290 nan 0.000 0.565 73 V N 0.985 120.789 119.914 -0.183 0.000 2.233 73 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 73 V C 2.845 178.909 176.094 -0.050 0.000 1.050 73 V CA 1.351 63.581 62.300 -0.117 0.000 1.010 73 V CB -0.525 31.238 31.823 -0.099 0.000 0.637 73 V HN 0.231 nan 8.190 nan 0.000 0.444 74 L N -0.080 121.126 121.223 -0.030 0.000 2.187 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 74 L C 2.531 179.399 176.870 -0.004 0.000 1.100 74 L CA 2.263 57.098 54.840 -0.007 0.000 0.765 74 L CB -1.723 40.340 42.059 0.006 0.000 0.904 74 L HN 0.459 nan 8.230 nan 0.000 0.437 75 T N -0.218 114.331 114.554 -0.008 0.000 2.674 75 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 75 T C 1.939 176.634 174.700 -0.008 0.000 1.039 75 T CA 1.426 63.525 62.100 -0.002 0.000 1.150 75 T CB 0.040 68.907 68.868 -0.001 0.000 0.864 75 T HN 0.328 nan 8.240 nan 0.000 0.427 76 K N 0.723 121.112 120.400 -0.018 0.000 2.057 76 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 76 K C 2.386 178.978 176.600 -0.012 0.000 1.050 76 K CA 0.749 57.026 56.287 -0.017 0.000 0.935 76 K CB -0.123 32.362 32.500 -0.025 0.000 0.715 76 K HN 0.108 nan 8.250 nan 0.000 0.439 77 R N 1.294 121.787 120.500 -0.012 0.000 2.341 77 R HA -0.070 4.269 4.340 -0.000 0.000 0.213 77 R C 0.866 177.164 176.300 -0.003 0.000 1.082 77 R CA 1.479 57.576 56.100 -0.006 0.000 1.017 77 R CB 0.089 30.386 30.300 -0.005 0.000 0.860 77 R HN 0.205 nan 8.270 nan 0.000 0.473 78 S N -1.711 113.987 115.700 -0.002 0.000 2.855 78 S HA 0.154 4.624 4.470 -0.000 0.000 0.249 78 S C -0.226 174.374 174.600 -0.001 0.000 1.033 78 S CA -0.537 57.663 58.200 0.000 0.000 1.038 78 S CB -0.176 63.027 63.200 0.005 0.000 0.960 78 S HN 0.454 nan 8.310 nan 0.000 0.548 79 N N 1.851 120.549 118.700 -0.004 0.000 2.740 79 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 79 N C -0.992 174.514 175.510 -0.006 0.000 1.062 79 N CA 0.477 53.524 53.050 -0.005 0.000 0.704 79 N CB -1.581 36.903 38.487 -0.005 0.000 0.968 79 N HN 0.527 nan 8.380 nan 0.000 0.547 80 S N -0.580 115.117 115.700 -0.005 0.000 3.386 80 S HA -0.172 4.298 4.470 -0.000 0.000 0.403 80 S C 0.136 174.733 174.600 -0.004 0.000 0.893 80 S CA 1.011 59.207 58.200 -0.006 0.000 1.336 80 S CB -0.620 62.573 63.200 -0.012 0.000 0.925 80 S HN 0.405 nan 8.310 nan 0.000 0.589 81 T N 4.705 119.261 114.554 0.004 0.000 2.771 81 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 81 T C -1.002 173.707 174.700 0.015 0.000 0.954 81 T CA -0.955 61.150 62.100 0.009 0.000 1.045 81 T CB 0.811 69.688 68.868 0.015 0.000 0.917 81 T HN 0.389 nan 8.240 nan 0.000 0.484 82 P HA 0.475 nan 4.420 nan 0.000 0.274 82 P C -0.928 176.403 177.300 0.051 0.000 1.231 82 P CA -0.643 62.461 63.100 0.006 0.000 0.790 82 P CB 0.696 32.383 31.700 -0.022 0.000 0.951 83 A N 1.955 124.823 122.820 0.081 0.000 2.354 83 A HA 0.426 4.746 4.320 -0.000 0.000 0.269 83 A C 0.345 178.042 177.584 0.190 0.000 1.109 83 A CA -0.316 51.841 52.037 0.200 0.000 0.800 83 A CB -0.204 18.963 19.000 0.278 0.000 1.045 83 A HN 0.540 nan 8.150 nan 0.000 0.489 84 T N 3.980 118.675 114.554 0.236 0.000 2.723 84 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 84 T C 0.377 175.243 174.700 0.277 0.000 0.925 84 T CA -0.384 61.826 62.100 0.182 0.000 1.030 84 T CB -0.296 68.643 68.868 0.118 0.000 0.905 84 T HN 0.650 nan 8.240 nan 0.000 0.502 85 N N 3.559 122.386 118.700 0.211 0.000 2.374 85 N HA 0.095 4.835 4.740 -0.000 0.000 0.241 85 N C 0.221 175.889 175.510 0.264 0.000 1.262 85 N CA 0.263 53.462 53.050 0.249 0.000 0.880 85 N CB 0.651 39.231 38.487 0.155 0.000 1.105 85 N HN 0.593 nan 8.380 nan 0.000 0.438 86 E N -0.275 120.130 120.200 0.341 0.000 2.343 86 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 86 E C -1.060 175.693 176.600 0.255 0.000 0.895 86 E CA -0.928 55.630 56.400 0.263 0.000 0.767 86 E CB 2.256 32.115 29.700 0.266 0.000 1.248 86 E HN 0.563 nan 8.360 nan 0.000 0.440 87 A N 3.462 126.373 122.820 0.151 0.000 2.279 87 A HA 0.430 4.750 4.320 -0.000 0.000 0.306 87 A C -2.197 175.413 177.584 0.043 0.000 1.300 87 A CA -1.345 50.760 52.037 0.113 0.000 0.925 87 A CB 0.016 19.062 19.000 0.077 0.000 1.152 87 A HN 0.182 nan 8.150 nan 0.000 0.544 88 P HA 0.178 nan 4.420 nan 0.000 0.280 88 P C -0.810 176.444 177.300 -0.078 0.000 1.244 88 P CA -0.004 63.035 63.100 -0.100 0.000 0.784 88 P CB 0.993 32.548 31.700 -0.242 0.000 0.913 89 Q N 1.148 120.898 119.800 -0.082 0.000 2.226 89 Q HA 0.685 5.025 4.340 -0.000 0.000 0.256 89 Q C -0.366 175.575 176.000 -0.098 0.000 0.962 89 Q CA -0.826 54.940 55.803 -0.061 0.000 0.887 89 Q CB 2.035 30.756 28.738 -0.028 0.000 1.282 89 Q HN 0.533 nan 8.270 nan 0.000 0.449 90 A N 1.150 123.936 122.820 -0.058 0.000 2.384 90 A HA 0.880 5.200 4.320 -0.000 0.000 0.312 90 A C -0.890 176.718 177.584 0.039 0.000 1.113 90 A CA -0.501 51.500 52.037 -0.060 0.000 0.779 90 A CB 1.814 20.756 19.000 -0.096 0.000 1.307 90 A HN 0.618 nan 8.150 nan 0.000 0.436 91 T N 0.400 115.017 114.554 0.105 0.000 3.105 91 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 91 T C -1.122 173.739 174.700 0.268 0.000 1.135 91 T CA -0.388 61.842 62.100 0.217 0.000 1.053 91 T CB 1.319 70.371 68.868 0.305 0.000 1.133 91 T HN 0.648 nan 8.240 nan 0.000 0.463 92 V N 4.240 124.312 119.914 0.263 0.000 2.555 92 V HA 0.937 5.057 4.120 -0.000 0.000 0.302 92 V C -0.906 175.330 176.094 0.237 0.000 1.038 92 V CA -0.884 61.504 62.300 0.147 0.000 0.887 92 V CB 1.147 33.029 31.823 0.099 0.000 0.991 92 V HN 0.937 nan 8.190 nan 0.000 0.434 93 F N 3.247 123.073 119.950 -0.206 0.000 2.703 93 F HA 0.795 5.322 4.527 -0.000 0.000 0.308 93 F C -3.240 172.380 175.800 -0.301 0.000 1.126 93 F CA -2.442 55.442 58.000 -0.193 0.000 0.959 93 F CB 1.441 40.422 39.000 -0.031 0.000 1.297 93 F HN 0.327 nan 8.300 nan 0.000 0.441 94 P HA 0.175 nan 4.420 nan 0.000 0.279 94 P C -0.268 177.024 177.300 -0.013 0.000 1.239 94 P CA -0.331 62.666 63.100 -0.172 0.000 0.789 94 P CB 2.430 34.151 31.700 0.035 0.000 0.933 95 K N 1.946 122.314 120.400 -0.054 0.000 2.148 95 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 95 K C 0.662 177.309 176.600 0.078 0.000 1.050 95 K CA 1.103 57.413 56.287 0.037 0.000 0.942 95 K CB 0.102 32.622 32.500 0.032 0.000 0.724 95 K HN 0.673 nan 8.250 nan 0.000 0.446 96 S N -0.115 115.623 115.700 0.064 0.000 2.651 96 S HA 0.452 4.922 4.470 -0.000 0.000 0.279 96 S C -2.945 171.703 174.600 0.079 0.000 1.148 96 S CA -1.690 56.549 58.200 0.065 0.000 0.837 96 S CB 1.738 64.960 63.200 0.037 0.000 1.138 96 S HN -0.022 nan 8.310 nan 0.000 0.478 97 P HA 0.050 nan 4.420 nan 0.000 0.261 97 P C -0.457 176.895 177.300 0.086 0.000 1.173 97 P CA -0.010 63.142 63.100 0.086 0.000 0.760 97 P CB 0.054 31.791 31.700 0.061 0.000 0.783 98 V N 5.237 125.232 119.914 0.134 0.000 2.439 98 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 98 V C 0.629 176.771 176.094 0.080 0.000 1.040 98 V CA 0.287 62.673 62.300 0.142 0.000 1.002 98 V CB 0.063 32.051 31.823 0.274 0.000 1.000 98 V HN 0.342 nan 8.190 nan 0.000 0.477 99 L N 6.540 127.780 121.223 0.028 0.000 2.377 99 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 99 L C -0.274 176.585 176.870 -0.018 0.000 0.991 99 L CA -0.454 54.390 54.840 0.007 0.000 0.851 99 L CB 1.423 43.479 42.059 -0.006 0.000 1.218 99 L HN 0.437 nan 8.230 nan 0.000 0.420 100 L N 3.549 124.772 121.223 0.000 0.000 2.573 100 L HA 0.239 4.579 4.340 -0.000 0.000 0.290 100 L C 1.363 178.214 176.870 -0.031 0.000 1.247 100 L CA 1.097 55.931 54.840 -0.010 0.000 0.876 100 L CB -0.239 41.826 42.059 0.009 0.000 1.123 100 L HN 0.866 nan 8.230 nan 0.000 0.505 101 G N 1.705 110.478 108.800 -0.045 0.000 2.374 101 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.289 101 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.289 101 G C -0.258 174.605 174.900 -0.063 0.000 1.004 101 G CA 0.457 45.529 45.100 -0.048 0.000 1.292 101 G HN 0.844 nan 8.290 nan 0.000 0.502 102 Q N -0.108 119.630 119.800 -0.103 0.000 2.507 102 Q HA 0.469 4.809 4.340 -0.000 0.000 0.242 102 Q C -2.922 172.976 176.000 -0.170 0.000 0.911 102 Q CA -1.134 54.606 55.803 -0.106 0.000 1.019 102 Q CB 1.615 30.305 28.738 -0.079 0.000 1.523 102 Q HN 0.158 nan 8.270 nan 0.000 0.459 103 P HA 0.159 nan 4.420 nan 0.000 0.261 103 P C -0.854 176.336 177.300 -0.184 0.000 1.173 103 P CA 0.296 63.295 63.100 -0.169 0.000 0.760 103 P CB 0.525 32.166 31.700 -0.100 0.000 0.783 104 N N 1.085 119.631 118.700 -0.257 0.000 2.972 104 N HA 0.465 5.205 4.740 -0.000 0.000 0.262 104 N C -1.496 174.028 175.510 0.023 0.000 1.478 104 N CA -0.437 52.523 53.050 -0.150 0.000 0.841 104 N CB 1.819 40.170 38.487 -0.227 0.000 1.512 104 N HN 0.091 nan 8.380 nan 0.000 0.548 105 T N 1.062 115.672 114.554 0.094 0.000 2.841 105 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 105 T C -0.722 173.897 174.700 -0.135 0.000 0.991 105 T CA -0.443 61.681 62.100 0.039 0.000 0.966 105 T CB 1.490 70.374 68.868 0.025 0.000 0.962 105 T HN 0.295 nan 8.240 nan 0.000 0.438 106 L N 4.123 125.029 121.223 -0.527 0.000 2.275 106 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 106 L C -0.903 175.562 176.870 -0.676 0.000 1.046 106 L CA -0.704 53.581 54.840 -0.926 0.000 0.805 106 L CB 0.438 41.469 42.059 -1.713 0.000 1.193 106 L HN 0.625 nan 8.230 nan 0.000 0.426 107 I N 4.327 124.504 120.570 -0.655 0.000 2.412 107 I HA 0.317 4.487 4.170 -0.000 0.000 0.296 107 I C -0.670 175.209 176.117 -0.398 0.000 0.987 107 I CA -0.496 60.434 61.300 -0.617 0.000 1.180 107 I CB 1.692 39.072 38.000 -1.033 0.000 1.340 107 I HN 0.535 nan 8.210 nan 0.000 0.455 108 c N 7.321 125.831 118.600 -0.149 0.000 2.293 108 c HA 0.505 5.075 4.570 -0.000 0.000 0.323 108 c C -0.512 173.528 174.090 -0.085 0.000 1.240 108 c CA -0.625 55.614 56.329 -0.150 0.000 1.497 108 c CB -0.190 42.045 42.510 -0.459 0.000 2.171 108 c HN 0.637 nan 8.230 nan 0.000 0.465 109 F N 6.996 126.897 119.950 -0.081 0.000 2.404 109 F HA 0.681 5.208 4.527 -0.000 0.000 0.354 109 F C -0.519 175.259 175.800 -0.036 0.000 1.122 109 F CA -0.549 57.440 58.000 -0.019 0.000 1.080 109 F CB 1.175 40.249 39.000 0.123 0.000 1.131 109 F HN 0.380 nan 8.300 nan 0.000 0.471 110 V N 6.060 125.588 119.914 -0.642 0.000 2.384 110 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 110 V C -0.472 175.227 176.094 -0.659 0.000 1.020 110 V CA -0.669 61.319 62.300 -0.520 0.000 0.850 110 V CB 1.194 32.834 31.823 -0.305 0.000 0.987 110 V HN 0.671 nan 8.190 nan 0.000 0.436 111 D N 3.107 123.188 120.400 -0.532 0.000 2.392 111 D HA 0.333 4.973 4.640 -0.000 0.000 0.246 111 D C 0.412 176.642 176.300 -0.116 0.000 1.013 111 D CA -0.502 53.293 54.000 -0.343 0.000 0.993 111 D CB 1.346 41.981 40.800 -0.275 0.000 1.219 111 D HN 0.635 nan 8.370 nan 0.000 0.538 112 N N 0.344 119.036 118.700 -0.013 0.000 2.727 112 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 112 N C -1.252 174.284 175.510 0.044 0.000 1.040 112 N CA 0.403 53.471 53.050 0.029 0.000 0.712 112 N CB -1.468 37.022 38.487 0.005 0.000 0.912 112 N HN 0.351 nan 8.380 nan 0.000 0.545 113 I N 0.554 121.184 120.570 0.100 0.000 2.331 113 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 113 I C -0.212 176.084 176.117 0.298 0.000 0.998 113 I CA -0.663 60.662 61.300 0.042 0.000 1.267 113 I CB 0.748 38.785 38.000 0.062 0.000 1.386 113 I HN 0.190 nan 8.210 nan 0.000 0.476 114 F N 9.024 129.035 119.950 0.102 0.000 2.688 114 F HA 0.341 4.868 4.527 0.000 0.000 0.332 114 F C -2.680 173.327 175.800 0.344 0.000 1.131 114 F CA -1.199 56.943 58.000 0.236 0.000 1.113 114 F CB 1.670 40.804 39.000 0.223 0.000 1.359 114 F HN 0.222 nan 8.300 nan 0.000 0.551 115 P HA 0.198 nan 4.420 nan 0.000 0.274 115 P C -2.720 174.246 177.300 -0.558 0.000 1.260 115 P CA -1.167 61.353 63.100 -0.966 0.000 0.793 115 P CB 0.208 31.553 31.700 -0.592 0.000 1.048 116 P HA 0.137 nan 4.420 nan 0.000 0.225 116 P C -0.796 175.812 177.300 -1.154 0.000 1.813 116 P CA 0.041 62.214 63.100 -1.545 0.000 1.013 116 P CB -0.189 30.111 31.700 -2.333 0.000 1.961 117 V N 4.621 124.183 119.914 -0.585 0.000 2.555 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 117 V C -0.102 175.812 176.094 -0.299 0.000 1.020 117 V CA -0.457 61.602 62.300 -0.402 0.000 0.883 117 V CB 2.128 33.602 31.823 -0.582 0.000 1.030 117 V HN 0.310 nan 8.190 nan 0.000 0.448 118 I N 3.479 124.013 120.570 -0.061 0.000 3.095 118 I HA 0.625 4.795 4.170 -0.000 0.000 0.310 118 I C -1.430 174.624 176.117 -0.105 0.000 1.196 118 I CA -0.662 60.599 61.300 -0.065 0.000 0.985 118 I CB 3.000 40.997 38.000 -0.005 0.000 1.250 118 I HN 0.463 nan 8.210 nan 0.000 0.446 119 N N 6.016 124.640 118.700 -0.127 0.000 2.483 119 N HA 0.526 5.266 4.740 -0.000 0.000 0.267 119 N C -1.377 174.044 175.510 -0.147 0.000 0.998 119 N CA -0.183 52.791 53.050 -0.126 0.000 0.918 119 N CB 1.986 40.408 38.487 -0.109 0.000 1.215 119 N HN 0.381 nan 8.380 nan 0.000 0.500 120 I N 1.847 122.311 120.570 -0.176 0.000 2.382 120 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 120 I C 0.229 176.196 176.117 -0.251 0.000 1.007 120 I CA -0.503 60.645 61.300 -0.253 0.000 1.142 120 I CB 1.423 39.241 38.000 -0.303 0.000 1.289 120 I HN 0.347 nan 8.210 nan 0.000 0.453 121 T N 0.344 114.741 114.554 -0.263 0.000 2.916 121 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 121 T C -0.929 173.628 174.700 -0.238 0.000 1.055 121 T CA -0.772 61.234 62.100 -0.156 0.000 1.009 121 T CB 1.542 70.386 68.868 -0.040 0.000 1.118 121 T HN 0.334 nan 8.240 nan 0.000 0.497 122 W N 0.347 121.641 121.300 -0.011 0.000 2.497 122 W HA 0.766 5.426 4.660 0.000 0.000 0.359 122 W C -0.693 175.857 176.519 0.051 0.000 1.131 122 W CA -1.125 56.228 57.345 0.014 0.000 1.280 122 W CB 1.211 30.674 29.460 0.005 0.000 1.319 122 W HN 0.527 nan 8.180 nan 0.000 0.626 123 L N 2.148 123.599 121.223 0.380 0.000 2.476 123 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 123 L C -0.396 176.601 176.870 0.212 0.000 0.965 123 L CA -0.978 54.001 54.840 0.231 0.000 0.845 123 L CB 1.924 44.073 42.059 0.149 0.000 1.259 123 L HN 0.369 nan 8.230 nan 0.000 0.403 124 R N 4.133 124.696 120.500 0.106 0.000 2.265 124 R HA 0.327 4.667 4.340 -0.000 0.000 0.328 124 R C -0.125 176.125 176.300 -0.083 0.000 0.969 124 R CA -0.264 55.765 56.100 -0.119 0.000 0.832 124 R CB 0.546 30.786 30.300 -0.099 0.000 1.139 124 R HN 0.758 nan 8.270 nan 0.000 0.457 125 N N 2.667 121.303 118.700 -0.106 0.000 2.725 125 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 125 N C -0.866 174.649 175.510 0.009 0.000 1.103 125 N CA 1.459 54.487 53.050 -0.036 0.000 0.707 125 N CB -1.030 37.430 38.487 -0.045 0.000 1.043 125 N HN 0.817 nan 8.380 nan 0.000 0.553 126 S N -2.542 113.180 115.700 0.036 0.000 3.490 126 S HA -0.217 4.253 4.470 -0.000 0.000 0.301 126 S C 1.005 175.629 174.600 0.040 0.000 1.233 126 S CA 1.645 59.873 58.200 0.047 0.000 0.914 126 S CB -0.660 62.562 63.200 0.037 0.000 1.047 126 S HN 0.547 nan 8.310 nan 0.000 0.602 127 K N 1.465 121.889 120.400 0.041 0.000 2.355 127 K HA 0.396 4.716 4.320 -0.000 0.000 0.198 127 K C 0.266 176.902 176.600 0.059 0.000 1.039 127 K CA 0.870 57.181 56.287 0.041 0.000 1.075 127 K CB 0.762 33.280 32.500 0.030 0.000 0.870 127 K HN 0.616 nan 8.250 nan 0.000 0.540 128 S N -0.331 115.420 115.700 0.084 0.000 3.030 128 S HA -0.153 4.317 4.470 -0.000 0.000 0.855 128 S C -0.654 174.015 174.600 0.114 0.000 0.973 128 S CA 0.286 58.550 58.200 0.106 0.000 1.342 128 S CB -0.887 62.359 63.200 0.076 0.000 0.961 128 S HN 0.161 nan 8.310 nan 0.000 0.275 129 V N 4.757 124.766 119.914 0.158 0.000 2.667 129 V HA 0.952 5.072 4.120 -0.000 0.000 0.308 129 V C 0.752 176.927 176.094 0.135 0.000 1.048 129 V CA 0.333 62.718 62.300 0.140 0.000 0.928 129 V CB 1.832 33.751 31.823 0.160 0.000 1.004 129 V HN 1.938 nan 8.190 nan 0.000 0.444 130 A N 3.582 126.461 122.820 0.098 0.000 2.600 130 A HA 0.484 4.804 4.320 -0.000 0.000 0.252 130 A C 0.068 177.695 177.584 0.072 0.000 1.200 130 A CA -0.207 51.884 52.037 0.090 0.000 0.981 130 A CB 0.082 19.126 19.000 0.073 0.000 1.207 130 A HN 0.730 nan 8.150 nan 0.000 0.577 131 D N -0.307 120.129 120.400 0.059 0.000 2.181 131 D HA 0.495 5.135 4.640 -0.000 0.000 0.248 131 D C 0.858 177.175 176.300 0.028 0.000 1.020 131 D CA 0.902 54.929 54.000 0.045 0.000 0.891 131 D CB 1.391 42.215 40.800 0.040 0.000 1.187 131 D HN 0.510 nan 8.370 nan 0.000 0.443 132 G N 0.524 109.341 108.800 0.028 0.000 2.350 132 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.298 132 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.298 132 G C -0.288 174.620 174.900 0.013 0.000 1.037 132 G CA -0.011 45.098 45.100 0.015 0.000 1.074 132 G HN 0.360 nan 8.290 nan 0.000 0.511 133 V N 1.161 121.118 119.914 0.071 0.000 2.376 133 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 133 V C -0.300 175.924 176.094 0.217 0.000 1.015 133 V CA -1.167 61.206 62.300 0.121 0.000 0.834 133 V CB 1.491 33.402 31.823 0.148 0.000 1.001 133 V HN 0.447 nan 8.190 nan 0.000 0.428 134 Y N 3.935 124.307 120.300 0.121 0.000 2.409 134 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 134 Y C -0.185 175.841 175.900 0.210 0.000 1.033 134 Y CA -1.142 57.035 58.100 0.128 0.000 1.094 134 Y CB 1.749 40.254 38.460 0.074 0.000 1.210 134 Y HN 0.727 nan 8.280 nan 0.000 0.456 135 E N 3.198 123.068 120.200 -0.549 0.000 2.266 135 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 135 E C -0.961 175.170 176.600 -0.782 0.000 0.879 135 E CA -0.819 55.283 56.400 -0.497 0.000 0.762 135 E CB 1.521 31.051 29.700 -0.283 0.000 1.199 135 E HN 0.792 nan 8.360 nan 0.000 0.422 136 T N 0.623 114.907 114.554 -0.449 0.000 2.824 136 T HA 0.431 4.781 4.350 -0.000 0.000 0.277 136 T C 0.415 174.858 174.700 -0.428 0.000 0.975 136 T CA -0.662 61.253 62.100 -0.308 0.000 0.966 136 T CB 1.333 70.294 68.868 0.156 0.000 1.054 136 T HN 0.288 nan 8.240 nan 0.000 0.533 137 S N -0.211 115.201 115.700 -0.479 0.000 2.661 137 S HA 0.481 4.951 4.470 -0.000 0.000 0.265 137 S C -0.359 173.903 174.600 -0.563 0.000 1.225 137 S CA -0.633 57.226 58.200 -0.568 0.000 0.986 137 S CB -0.126 62.762 63.200 -0.521 0.000 1.008 137 S HN 0.548 nan 8.310 nan 0.000 0.565 138 F N 1.153 120.920 119.950 -0.304 0.000 2.456 138 F HA 0.359 4.886 4.527 0.000 0.000 0.358 138 F C 0.046 175.746 175.800 -0.167 0.000 1.095 138 F CA -0.175 57.719 58.000 -0.176 0.000 1.216 138 F CB 0.007 38.847 39.000 -0.266 0.000 1.125 138 F HN 0.296 nan 8.300 nan 0.000 0.549 139 F N 2.274 122.218 119.950 -0.009 0.000 2.397 139 F HA 0.497 5.024 4.527 -0.000 0.000 0.331 139 F C 0.155 175.955 175.800 0.001 0.000 1.090 139 F CA -1.090 56.820 58.000 -0.151 0.000 1.065 139 F CB 1.086 39.705 39.000 -0.634 0.000 1.184 139 F HN 0.237 nan 8.300 nan 0.000 0.499 140 V N 0.838 120.869 119.914 0.195 0.000 2.732 140 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 140 V C -0.361 175.761 176.094 0.046 0.000 1.060 140 V CA -0.746 61.577 62.300 0.038 0.000 1.038 140 V CB 0.974 32.808 31.823 0.018 0.000 1.003 140 V HN 0.703 nan 8.190 nan 0.000 0.481 141 N N 2.311 120.970 118.700 -0.069 0.000 2.362 141 N HA 0.395 5.135 4.740 -0.000 0.000 0.299 141 N C 1.055 176.465 175.510 -0.167 0.000 1.170 141 N CA -0.635 52.396 53.050 -0.033 0.000 0.825 141 N CB 2.332 40.812 38.487 -0.012 0.000 1.299 141 N HN 0.779 nan 8.380 nan 0.000 0.502 142 R N 0.200 120.592 120.500 -0.180 0.000 2.127 142 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 142 R C 0.190 176.123 176.300 -0.611 0.000 1.134 142 R CA 1.497 57.409 56.100 -0.312 0.000 0.975 142 R CB -0.416 29.756 30.300 -0.213 0.000 0.865 142 R HN 0.541 nan 8.270 nan 0.000 0.447 143 D N 0.154 120.275 120.400 -0.465 0.000 2.325 143 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 143 D C -0.310 175.710 176.300 -0.468 0.000 1.122 143 D CA -0.314 53.392 54.000 -0.491 0.000 0.850 143 D CB -0.380 40.268 40.800 -0.254 0.000 0.921 143 D HN 0.470 nan 8.370 nan 0.000 0.513 144 Y N 0.164 120.331 120.300 -0.222 0.000 4.409 144 Y HA -0.324 4.226 4.550 -0.000 0.000 0.228 144 Y C 1.021 176.646 175.900 -0.458 0.000 1.108 144 Y CA 0.270 58.178 58.100 -0.321 0.000 1.955 144 Y CB -2.340 35.972 38.460 -0.247 0.000 1.615 144 Y HN 0.288 nan 8.280 nan 0.000 0.665 145 S N -0.640 114.884 115.700 -0.293 0.000 2.748 145 S HA 0.923 5.393 4.470 -0.000 0.000 0.299 145 S C -0.520 173.857 174.600 -0.371 0.000 1.119 145 S CA -0.612 57.508 58.200 -0.133 0.000 0.997 145 S CB 1.981 65.208 63.200 0.045 0.000 1.223 145 S HN 0.155 nan 8.310 nan 0.000 0.541 146 F N -0.252 119.813 119.950 0.191 0.000 2.664 146 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 146 F C 0.334 176.267 175.800 0.221 0.000 1.090 146 F CA -0.723 57.389 58.000 0.188 0.000 0.978 146 F CB 1.502 40.602 39.000 0.166 0.000 1.378 146 F HN 0.898 nan 8.300 nan 0.000 0.495 147 H N -0.214 119.100 119.070 0.406 0.000 2.961 147 H HA 0.653 5.209 4.556 -0.000 0.000 0.371 147 H C -1.955 173.517 175.328 0.240 0.000 1.190 147 H CA -1.021 55.117 56.048 0.150 0.000 1.138 147 H CB 2.770 32.507 29.762 -0.041 0.000 1.816 147 H HN 0.686 nan 8.280 nan 0.000 0.551 148 K N 2.082 122.554 120.400 0.121 0.000 2.512 148 K HA 0.424 4.744 4.320 -0.000 0.000 0.263 148 K C -1.666 174.934 176.600 -0.000 0.000 0.966 148 K CA -0.822 55.473 56.287 0.014 0.000 0.851 148 K CB 2.465 34.758 32.500 -0.346 0.000 1.395 148 K HN 0.443 nan 8.250 nan 0.000 0.440 149 L N 1.472 122.710 121.223 0.025 0.000 2.354 149 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 149 L C -0.394 176.338 176.870 -0.230 0.000 1.005 149 L CA -0.668 54.120 54.840 -0.086 0.000 0.819 149 L CB 1.695 43.714 42.059 -0.067 0.000 1.311 149 L HN 0.662 nan 8.230 nan 0.000 0.423 150 S N 1.411 116.932 115.700 -0.298 0.000 2.521 150 S HA 0.738 5.207 4.470 -0.000 0.000 0.295 150 S C -1.350 173.177 174.600 -0.121 0.000 1.098 150 S CA -0.317 57.814 58.200 -0.116 0.000 0.999 150 S CB 0.906 64.079 63.200 -0.044 0.000 1.034 150 S HN 0.319 nan 8.310 nan 0.000 0.483 151 Y N 2.770 123.167 120.300 0.163 0.000 2.429 151 Y HA 0.609 5.159 4.550 -0.000 0.000 0.342 151 Y C -0.129 175.684 175.900 -0.146 0.000 1.004 151 Y CA -0.903 57.217 58.100 0.032 0.000 1.075 151 Y CB 1.402 39.904 38.460 0.072 0.000 1.214 151 Y HN 0.437 nan 8.280 nan 0.000 0.455 152 L N 3.187 124.157 121.223 -0.422 0.000 2.372 152 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 152 L C -0.850 175.768 176.870 -0.419 0.000 0.988 152 L CA -0.444 53.953 54.840 -0.739 0.000 0.833 152 L CB 1.505 42.460 42.059 -1.840 0.000 1.236 152 L HN 0.691 nan 8.230 nan 0.000 0.410 153 T N 5.466 119.912 114.554 -0.179 0.000 2.794 153 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 153 T C -0.495 174.243 174.700 0.063 0.000 0.949 153 T CA 0.091 62.173 62.100 -0.030 0.000 1.101 153 T CB 0.306 69.159 68.868 -0.023 0.000 0.905 153 T HN 0.435 nan 8.240 nan 0.000 0.516 154 F N 1.347 121.160 119.950 -0.228 0.000 2.773 154 F HA 0.747 5.274 4.527 0.000 0.000 0.314 154 F C -2.407 173.336 175.800 -0.094 0.000 1.160 154 F CA -2.380 55.518 58.000 -0.170 0.000 0.920 154 F CB 0.492 39.298 39.000 -0.324 0.000 1.323 154 F HN 0.254 nan 8.300 nan 0.000 0.457 155 I N 3.500 123.842 120.570 -0.380 0.000 2.382 155 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 155 I C -2.363 173.532 176.117 -0.370 0.000 1.007 155 I CA -2.136 58.904 61.300 -0.434 0.000 1.142 155 I CB 1.513 39.420 38.000 -0.155 0.000 1.289 155 I HN 0.329 nan 8.210 nan 0.000 0.453 156 P HA -0.010 nan 4.420 nan 0.000 0.259 156 P C -0.081 177.252 177.300 0.054 0.000 1.211 156 P CA 0.259 63.316 63.100 -0.072 0.000 0.810 156 P CB 0.721 32.399 31.700 -0.037 0.000 0.815 157 S N 2.285 118.077 115.700 0.152 0.000 2.652 157 S HA 0.081 4.551 4.470 -0.000 0.000 0.270 157 S C 1.281 175.934 174.600 0.088 0.000 1.243 157 S CA -0.595 57.663 58.200 0.095 0.000 0.999 157 S CB 0.693 63.950 63.200 0.096 0.000 0.973 157 S HN 0.438 nan 8.310 nan 0.000 0.544 158 D N 0.688 121.119 120.400 0.051 0.000 2.103 158 D HA -0.112 4.528 4.640 -0.000 0.000 0.190 158 D C -0.396 175.924 176.300 0.034 0.000 0.997 158 D CA 1.350 55.372 54.000 0.036 0.000 0.833 158 D CB 0.002 40.816 40.800 0.022 0.000 0.961 158 D HN 0.600 nan 8.370 nan 0.000 0.447 159 D N 1.118 121.536 120.400 0.031 0.000 2.400 159 D HA 0.252 4.892 4.640 -0.000 0.000 0.272 159 D C -1.295 175.012 176.300 0.012 0.000 1.220 159 D CA -0.334 53.678 54.000 0.020 0.000 0.897 159 D CB 0.838 41.644 40.800 0.011 0.000 1.134 159 D HN 0.007 nan 8.370 nan 0.000 0.507 160 D N 1.979 122.387 120.400 0.015 0.000 2.686 160 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 160 D C 0.216 176.454 176.300 -0.105 0.000 1.260 160 D CA -0.501 53.460 54.000 -0.065 0.000 0.910 160 D CB 1.778 42.542 40.800 -0.061 0.000 1.323 160 D HN 0.203 nan 8.370 nan 0.000 0.561 161 I N -0.182 120.318 120.570 -0.117 0.000 2.385 161 I HA 0.514 4.684 4.170 -0.000 0.000 0.294 161 I C -0.852 175.172 176.117 -0.154 0.000 0.988 161 I CA -0.426 60.846 61.300 -0.048 0.000 1.265 161 I CB 0.235 38.336 38.000 0.170 0.000 1.388 161 I HN 0.162 nan 8.210 nan 0.000 0.480 162 Y N 3.267 123.636 120.300 0.115 0.000 2.496 162 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 162 Y C 0.009 176.005 175.900 0.160 0.000 1.140 162 Y CA -0.332 57.871 58.100 0.173 0.000 1.166 162 Y CB 1.438 40.014 38.460 0.194 0.000 1.249 162 Y HN 0.554 nan 8.280 nan 0.000 0.479 163 D N 0.310 120.953 120.400 0.404 0.000 2.947 163 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 163 D C -1.617 174.766 176.300 0.138 0.000 1.230 163 D CA -0.354 53.800 54.000 0.257 0.000 0.871 163 D CB 2.446 43.373 40.800 0.211 0.000 1.671 163 D HN 0.540 nan 8.370 nan 0.000 0.507 164 c N 3.261 121.805 118.600 -0.094 0.000 2.225 164 c HA 0.417 4.987 4.570 -0.000 0.000 0.328 164 c C 0.206 174.118 174.090 -0.296 0.000 1.187 164 c CA -0.550 55.467 56.329 -0.520 0.000 1.665 164 c CB -0.918 41.167 42.510 -0.709 0.000 2.253 164 c HN 0.489 nan 8.230 nan 0.000 0.497 165 K N 5.168 125.409 120.400 -0.265 0.000 2.211 165 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 165 K C -1.075 175.412 176.600 -0.187 0.000 1.024 165 K CA -0.360 55.834 56.287 -0.154 0.000 0.887 165 K CB 0.915 33.368 32.500 -0.079 0.000 1.084 165 K HN 0.601 nan 8.250 nan 0.000 0.463 166 V N 4.258 124.087 119.914 -0.141 0.000 2.495 166 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 166 V C -0.568 175.478 176.094 -0.078 0.000 1.031 166 V CA -0.758 61.460 62.300 -0.136 0.000 0.871 166 V CB 1.449 33.186 31.823 -0.144 0.000 0.988 166 V HN 0.853 nan 8.190 nan 0.000 0.432 167 E N 3.764 123.917 120.200 -0.078 0.000 2.165 167 E HA 0.531 4.881 4.350 -0.000 0.000 0.266 167 E C -1.698 174.877 176.600 -0.042 0.000 0.889 167 E CA -0.581 55.787 56.400 -0.054 0.000 0.756 167 E CB 1.400 31.058 29.700 -0.071 0.000 1.131 167 E HN 0.851 nan 8.360 nan 0.000 0.411 168 H N 3.518 122.494 119.070 -0.156 0.000 2.974 168 H HA 0.190 4.745 4.556 -0.000 0.000 0.366 168 H C -0.054 175.223 175.328 -0.084 0.000 1.155 168 H CA -0.647 55.270 56.048 -0.218 0.000 1.186 168 H CB 0.655 30.337 29.762 -0.134 0.000 1.799 168 H HN 0.551 nan 8.280 nan 0.000 0.541 169 W N 2.463 123.445 121.300 -0.529 0.000 2.359 169 W HA -0.046 4.614 4.660 0.000 0.000 0.275 169 W C 1.676 178.060 176.519 -0.224 0.000 1.217 169 W CA 1.534 58.672 57.345 -0.344 0.000 1.196 169 W CB -0.982 28.258 29.460 -0.368 0.000 1.129 169 W HN 0.808 nan 8.180 nan 0.000 0.566 170 G N -0.173 108.618 108.800 -0.015 0.000 2.848 170 G HA2 0.225 4.185 3.960 -0.000 0.000 0.208 170 G HA3 0.225 4.185 3.960 -0.000 0.000 0.208 170 G C 0.235 175.217 174.900 0.136 0.000 1.152 170 G CA -0.102 45.090 45.100 0.154 0.000 0.789 170 G HN 0.013 nan 8.290 nan 0.000 0.531 171 L N -0.602 120.687 121.223 0.110 0.000 2.365 171 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 171 L C 0.849 177.757 176.870 0.063 0.000 1.000 171 L CA -0.742 54.146 54.840 0.081 0.000 0.819 171 L CB 2.316 44.420 42.059 0.075 0.000 1.284 171 L HN 0.009 nan 8.230 nan 0.000 0.418 172 E N 1.192 121.420 120.200 0.048 0.000 2.152 172 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 172 E C -0.545 176.076 176.600 0.034 0.000 0.983 172 E CA 0.991 57.414 56.400 0.039 0.000 0.818 172 E CB 0.327 30.044 29.700 0.029 0.000 0.758 172 E HN 0.610 nan 8.360 nan 0.000 0.467 173 E N -0.563 119.656 120.200 0.031 0.000 2.372 173 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 173 E C -2.805 173.806 176.600 0.018 0.000 0.946 173 E CA -2.485 53.929 56.400 0.023 0.000 0.769 173 E CB 0.408 30.118 29.700 0.017 0.000 1.230 173 E HN -0.246 nan 8.360 nan 0.000 0.442 174 P HA 0.012 nan 4.420 nan 0.000 0.266 174 P C -0.689 176.610 177.300 -0.002 0.000 1.180 174 P CA -0.194 62.905 63.100 -0.002 0.000 0.765 174 P CB 0.283 31.977 31.700 -0.010 0.000 0.806 175 V N 1.155 121.062 119.914 -0.012 0.000 2.417 175 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 175 V C -0.583 175.499 176.094 -0.020 0.000 1.024 175 V CA -0.911 61.383 62.300 -0.009 0.000 0.861 175 V CB 1.255 33.073 31.823 -0.008 0.000 0.985 175 V HN 0.129 nan 8.190 nan 0.000 0.436 176 L N 4.517 125.741 121.223 0.002 0.000 2.272 176 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 176 L C 0.112 177.010 176.870 0.046 0.000 1.032 176 L CA -0.244 54.606 54.840 0.016 0.000 0.810 176 L CB 1.265 43.350 42.059 0.044 0.000 1.205 176 L HN 0.767 nan 8.230 nan 0.000 0.422 177 K N 3.024 123.445 120.400 0.035 0.000 2.263 177 K HA 0.271 4.591 4.320 -0.000 0.000 0.272 177 K C -0.604 176.098 176.600 0.169 0.000 1.033 177 K CA -0.240 56.094 56.287 0.079 0.000 0.884 177 K CB 0.257 32.767 32.500 0.017 0.000 1.107 177 K HN 0.527 nan 8.250 nan 0.000 0.460 178 H N 3.451 122.592 119.070 0.119 0.000 2.487 178 H HA 0.295 4.851 4.556 -0.000 0.000 0.333 178 H C -1.383 174.108 175.328 0.271 0.000 1.114 178 H CA -0.371 55.778 56.048 0.169 0.000 1.310 178 H CB 0.776 30.598 29.762 0.100 0.000 1.462 178 H HN 0.743 nan 8.280 nan 0.000 0.516 179 W N 5.042 126.077 121.300 -0.442 0.000 3.259 179 W HA 0.308 4.968 4.660 -0.000 0.000 0.331 179 W C -1.730 174.619 176.519 -0.283 0.000 1.144 179 W CA -0.521 56.700 57.345 -0.207 0.000 1.227 179 W CB 1.198 30.644 29.460 -0.024 0.000 1.371 179 W HN 0.602 nan 8.180 nan 0.000 0.491 180 E N 6.903 126.456 120.200 -1.078 0.000 2.293 180 E HA 0.329 4.679 4.350 -0.000 0.000 0.270 180 E C -1.718 174.101 176.600 -1.302 0.000 0.879 180 E CA -2.088 53.773 56.400 -0.897 0.000 0.756 180 E CB 3.009 32.506 29.700 -0.338 0.000 1.208 180 E HN 0.216 nan 8.360 nan 0.000 0.428 181 P HA -0.159 nan 4.420 nan 0.000 0.214 181 P C 0.179 177.307 177.300 -0.287 0.000 1.163 181 P CA 1.211 64.006 63.100 -0.508 0.000 0.883 181 P CB 0.510 32.158 31.700 -0.087 0.000 0.788 182 E N 0.000 120.079 120.200 -0.201 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 182 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440