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 1swg_1_C DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAXXXXXS RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKPSAASGGG S 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.425 177.584 -0.265 0.000 1.274 13 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 13 A CB 0.000 19.079 19.000 0.131 0.000 0.831 14 E N 1.202 121.306 120.200 -0.160 0.000 2.077 14 E HA 0.004 4.355 4.350 0.001 0.000 0.193 14 E C 2.122 178.593 176.600 -0.216 0.000 0.989 14 E CA 1.879 58.134 56.400 -0.241 0.000 0.800 14 E CB -0.270 29.378 29.700 -0.085 0.000 0.746 14 E HN 0.718 nan 8.360 nan 0.000 0.452 15 A N 0.391 123.128 122.820 -0.138 0.000 1.929 15 A HA 0.032 4.353 4.320 0.001 0.000 0.216 15 A C 2.395 179.891 177.584 -0.146 0.000 1.176 15 A CA 1.469 53.438 52.037 -0.115 0.000 0.628 15 A CB -0.988 17.979 19.000 -0.056 0.000 0.816 15 A HN 0.340 nan 8.150 nan 0.000 0.444 16 G N 0.049 108.722 108.800 -0.213 0.000 2.402 16 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 16 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 16 G C 1.506 176.160 174.900 -0.410 0.000 1.162 16 G CA 1.150 46.062 45.100 -0.315 0.000 0.777 16 G HN 0.461 nan 8.290 nan 0.000 0.539 17 I N 0.701 120.954 120.570 -0.529 0.000 2.333 17 I HA -0.025 4.145 4.170 0.001 0.000 0.246 17 I C 1.016 177.106 176.117 -0.046 0.000 1.106 17 I CA 0.410 61.533 61.300 -0.295 0.000 1.411 17 I CB -0.419 37.279 38.000 -0.503 0.000 1.082 17 I HN -0.069 nan 8.210 nan 0.000 0.420 18 T N 2.025 116.468 114.554 -0.184 0.000 2.829 18 T HA 0.415 4.766 4.350 0.001 0.000 0.293 18 T C 0.272 174.885 174.700 -0.145 0.000 0.970 18 T CA 0.749 62.742 62.100 -0.178 0.000 1.168 18 T CB 0.403 69.161 68.868 -0.182 0.000 0.911 18 T HN 0.680 nan 8.240 nan 0.000 0.535 19 G N 2.849 111.547 108.800 -0.169 0.000 2.320 19 G HA2 0.227 4.187 3.960 0.001 0.000 0.274 19 G HA3 0.227 4.187 3.960 0.001 0.000 0.274 19 G C -0.936 173.831 174.900 -0.222 0.000 1.324 19 G CA -0.952 44.022 45.100 -0.210 0.000 0.957 19 G HN 0.652 nan 8.290 nan 0.000 0.481 20 T N 0.679 115.081 114.554 -0.253 0.000 2.794 20 T HA 0.632 4.982 4.350 0.001 0.000 0.280 20 T C -1.129 173.479 174.700 -0.153 0.000 0.987 20 T CA 0.146 62.150 62.100 -0.160 0.000 0.993 20 T CB 0.978 69.804 68.868 -0.070 0.000 0.939 20 T HN 0.476 nan 8.240 nan 0.000 0.449 21 W N 1.641 122.918 121.300 -0.039 0.000 2.882 21 W HA 0.677 5.337 4.660 0.000 0.000 0.345 21 W C -1.163 175.507 176.519 0.250 0.000 1.125 21 W CA -0.857 56.615 57.345 0.212 0.000 1.167 21 W CB 1.195 30.826 29.460 0.285 0.000 1.431 21 W HN 0.517 nan 8.180 nan 0.000 0.543 22 Y N 1.913 122.512 120.300 0.498 0.000 2.512 22 Y HA 0.306 4.856 4.550 0.000 0.000 0.348 22 Y C 0.406 176.452 175.900 0.242 0.000 0.990 22 Y CA -1.349 56.939 58.100 0.313 0.000 1.033 22 Y CB 1.480 40.030 38.460 0.150 0.000 1.259 22 Y HN 0.449 nan 8.280 nan 0.000 0.461 23 N N 0.365 119.127 118.700 0.103 0.000 2.604 23 N HA 0.105 4.845 4.740 0.001 0.000 0.297 23 N C 0.684 176.181 175.510 -0.021 0.000 1.266 23 N CA -0.664 52.239 53.050 -0.244 0.000 0.961 23 N CB 0.324 38.316 38.487 -0.824 0.000 1.166 23 N HN 0.585 nan 8.380 nan 0.000 0.601 24 Q N -0.415 119.360 119.800 -0.042 0.000 2.437 24 Q HA -0.007 4.333 4.340 0.001 0.000 0.210 24 Q C 0.928 176.950 176.000 0.037 0.000 0.972 24 Q CA 1.272 57.090 55.803 0.023 0.000 0.903 24 Q CB -0.554 28.202 28.738 0.030 0.000 0.967 24 Q HN 0.748 nan 8.270 nan 0.000 0.486 25 L N -0.470 120.775 121.223 0.036 0.000 2.529 25 L HA 0.276 4.616 4.340 0.001 0.000 0.223 25 L C 1.218 178.135 176.870 0.077 0.000 1.113 25 L CA 0.450 55.323 54.840 0.054 0.000 0.861 25 L CB 0.005 42.100 42.059 0.060 0.000 1.012 25 L HN 0.429 nan 8.230 nan 0.000 0.461 26 G N -0.365 108.499 108.800 0.107 0.000 2.157 26 G HA2 -0.254 3.706 3.960 0.001 0.000 0.239 26 G HA3 -0.254 3.706 3.960 0.001 0.000 0.239 26 G C 0.267 175.271 174.900 0.173 0.000 0.982 26 G CA 0.206 45.412 45.100 0.177 0.000 0.650 26 G HN 0.298 nan 8.290 nan 0.000 0.527 27 S N 0.294 116.050 115.700 0.094 0.000 2.593 27 S HA 0.564 5.034 4.470 0.001 0.000 0.269 27 S C 0.415 174.898 174.600 -0.194 0.000 1.334 27 S CA 0.498 58.690 58.200 -0.014 0.000 1.015 27 S CB 1.399 64.623 63.200 0.040 0.000 0.912 27 S HN 0.471 nan 8.310 nan 0.000 0.541 28 T N 2.878 117.187 114.554 -0.409 0.000 2.770 28 T HA 0.428 4.779 4.350 0.001 0.000 0.283 28 T C -1.077 173.328 174.700 -0.491 0.000 0.988 28 T CA -0.296 61.440 62.100 -0.607 0.000 0.957 28 T CB 0.236 68.757 68.868 -0.579 0.000 0.930 28 T HN 0.442 nan 8.240 nan 0.000 0.443 29 F N 5.100 124.758 119.950 -0.486 0.000 2.347 29 F HA 0.605 5.133 4.527 0.001 0.000 0.366 29 F C -1.069 174.582 175.800 -0.248 0.000 1.107 29 F CA -2.083 55.667 58.000 -0.416 0.000 1.058 29 F CB 0.220 38.981 39.000 -0.399 0.000 1.236 29 F HN 0.443 nan 8.300 nan 0.000 0.456 30 I N 7.539 127.903 120.570 -0.343 0.000 2.354 30 I HA 0.443 4.613 4.170 0.001 0.000 0.286 30 I C -0.880 174.933 176.117 -0.507 0.000 1.007 30 I CA -0.898 60.178 61.300 -0.372 0.000 1.167 30 I CB 1.497 39.370 38.000 -0.212 0.000 1.320 30 I HN 0.363 nan 8.210 nan 0.000 0.458 31 V N 5.378 124.909 119.914 -0.638 0.000 2.925 31 V HA 0.584 4.705 4.120 0.001 0.000 0.311 31 V C -0.474 175.385 176.094 -0.392 0.000 1.104 31 V CA -0.022 61.899 62.300 -0.632 0.000 0.954 31 V CB 2.737 33.874 31.823 -1.144 0.000 1.022 31 V HN 0.714 nan 8.190 nan 0.000 0.427 32 T N 5.408 119.788 114.554 -0.291 0.000 2.797 32 T HA 0.769 5.120 4.350 0.001 0.000 0.279 32 T C -0.349 174.220 174.700 -0.218 0.000 0.991 32 T CA 0.011 61.982 62.100 -0.216 0.000 0.979 32 T CB 1.411 70.193 68.868 -0.143 0.000 0.943 32 T HN 1.141 nan 8.240 nan 0.000 0.444 33 A N 2.499 125.160 122.820 -0.266 0.000 2.287 33 A HA 0.933 5.254 4.320 0.001 0.000 0.317 33 A C 0.382 177.862 177.584 -0.172 0.000 1.220 33 A CA -0.411 51.413 52.037 -0.355 0.000 0.835 33 A CB 0.743 19.270 19.000 -0.789 0.000 1.180 33 A HN 1.113 nan 8.150 nan 0.000 0.500 34 G N -0.270 108.565 108.800 0.058 0.000 2.490 34 G HA2 0.635 4.595 3.960 0.001 0.000 0.308 34 G HA3 0.635 4.595 3.960 0.001 0.000 0.308 34 G C 0.220 175.220 174.900 0.167 0.000 1.286 34 G CA 0.426 45.597 45.100 0.117 0.000 0.825 34 G HN 2.174 nan 8.290 nan 0.000 0.479 35 A N -0.548 122.328 122.820 0.092 0.000 2.745 35 A HA 0.089 4.410 4.320 0.001 0.000 0.296 35 A C 0.836 178.446 177.584 0.043 0.000 1.500 35 A CA 2.090 54.160 52.037 0.056 0.000 0.766 35 A CB -1.870 17.154 19.000 0.040 0.000 1.030 35 A HN 2.652 nan 8.150 nan 0.000 0.489 36 D N -3.400 117.030 120.400 0.050 0.000 2.716 36 D HA 0.088 4.729 4.640 0.001 0.000 0.239 36 D C 1.413 177.615 176.300 -0.164 0.000 1.125 36 D CA 3.198 57.178 54.000 -0.034 0.000 0.681 36 D CB -1.238 39.544 40.800 -0.030 0.000 1.070 36 D HN 2.396 nan 8.370 nan 0.000 0.432 37 G N -2.189 106.435 108.800 -0.293 0.000 2.273 37 G HA2 0.236 4.197 3.960 0.001 0.000 0.162 37 G HA3 0.236 4.197 3.960 0.001 0.000 0.162 37 G C 0.357 175.193 174.900 -0.105 0.000 1.006 37 G CA 0.261 45.012 45.100 -0.582 0.000 0.704 37 G HN 1.223 nan 8.290 nan 0.000 0.487 38 A N 0.338 123.255 122.820 0.162 0.000 2.309 38 A HA 0.835 5.155 4.320 0.001 0.000 0.298 38 A C -0.631 177.103 177.584 0.250 0.000 1.165 38 A CA -0.236 51.907 52.037 0.176 0.000 0.821 38 A CB 1.207 20.264 19.000 0.095 0.000 1.102 38 A HN 0.803 nan 8.150 nan 0.000 0.500 39 L N 2.317 123.642 121.223 0.170 0.000 2.333 39 L HA 0.686 5.026 4.340 0.001 0.000 0.280 39 L C 0.436 177.317 176.870 0.017 0.000 1.004 39 L CA 0.397 55.277 54.840 0.066 0.000 0.820 39 L CB 1.921 44.044 42.059 0.108 0.000 1.247 39 L HN 0.940 nan 8.230 nan 0.000 0.416 40 T N 0.240 114.761 114.554 -0.055 0.000 2.896 40 T HA 1.007 5.357 4.350 0.001 0.000 0.297 40 T C -0.222 174.405 174.700 -0.121 0.000 1.108 40 T CA -0.182 61.886 62.100 -0.054 0.000 1.004 40 T CB 2.262 71.109 68.868 -0.036 0.000 1.159 40 T HN 0.993 nan 8.240 nan 0.000 0.499 41 G N 0.647 109.392 108.800 -0.092 0.000 2.368 41 G HA2 0.506 4.466 3.960 0.001 0.000 0.269 41 G HA3 0.506 4.466 3.960 0.001 0.000 0.269 41 G C -0.823 174.044 174.900 -0.055 0.000 1.291 41 G CA -0.073 44.953 45.100 -0.122 0.000 0.903 41 G HN 1.690 nan 8.290 nan 0.000 0.483 42 T N -2.611 111.910 114.554 -0.054 0.000 2.900 42 T HA 0.702 5.052 4.350 0.001 0.000 0.295 42 T C -1.555 173.208 174.700 0.105 0.000 1.044 42 T CA -0.603 61.516 62.100 0.031 0.000 0.995 42 T CB 2.492 71.364 68.868 0.006 0.000 1.072 42 T HN 1.116 nan 8.240 nan 0.000 0.473 43 Y N 0.491 120.831 120.300 0.066 0.000 2.409 43 Y HA 0.616 5.167 4.550 0.000 0.000 0.343 43 Y C -0.373 175.672 175.900 0.242 0.000 0.973 43 Y CA -0.799 57.374 58.100 0.122 0.000 1.064 43 Y CB 2.045 40.547 38.460 0.070 0.000 1.207 43 Y HN 0.949 nan 8.280 nan 0.000 0.452 44 E N 3.726 123.935 120.200 0.016 0.000 2.255 44 E HA 0.308 4.658 4.350 0.001 0.000 0.256 44 E C -1.420 175.274 176.600 0.156 0.000 0.887 44 E CA -0.432 56.086 56.400 0.197 0.000 0.782 44 E CB 1.292 31.026 29.700 0.056 0.000 1.214 44 E HN 0.562 nan 8.360 nan 0.000 0.417 45 S N 2.585 118.550 115.700 0.441 0.000 2.580 45 S HA 0.604 5.075 4.470 0.001 0.000 0.274 45 S C 0.118 174.811 174.600 0.155 0.000 1.329 45 S CA -0.097 58.290 58.200 0.311 0.000 1.036 45 S CB 0.892 64.236 63.200 0.240 0.000 0.919 45 S HN 0.603 nan 8.310 nan 0.000 0.515 53 R N 0.514 120.948 120.500 -0.110 0.000 2.532 53 R HA 0.738 5.078 4.340 0.001 0.000 0.295 53 R C -1.818 174.336 176.300 -0.243 0.000 0.968 53 R CA -0.315 55.778 56.100 -0.012 0.000 0.916 53 R CB 1.218 31.518 30.300 -0.000 0.000 1.124 53 R HN 0.551 nan 8.270 nan 0.000 0.463 54 Y N -0.107 120.264 120.300 0.117 0.000 2.512 54 Y HA 0.251 4.802 4.550 0.001 0.000 0.348 54 Y C 0.263 176.166 175.900 0.006 0.000 0.990 54 Y CA -0.973 57.153 58.100 0.042 0.000 1.033 54 Y CB 1.637 40.065 38.460 -0.053 0.000 1.259 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.420 124.404 119.914 0.117 0.000 2.740 55 V HA 0.163 4.284 4.120 0.001 0.000 0.303 55 V C -0.121 176.009 176.094 0.059 0.000 1.054 55 V CA -0.059 62.279 62.300 0.063 0.000 1.106 55 V CB 0.369 32.214 31.823 0.036 0.000 0.957 55 V HN 0.587 nan 8.190 nan 0.000 0.486 56 L N 2.755 124.015 121.223 0.062 0.000 2.333 56 L HA 1.020 5.361 4.340 0.001 0.000 0.263 56 L C -0.468 176.452 176.870 0.083 0.000 1.014 56 L CA -0.190 54.709 54.840 0.099 0.000 0.820 56 L CB 2.353 44.495 42.059 0.140 0.000 1.352 56 L HN 0.529 nan 8.230 nan 0.000 0.421 57 T N 0.013 114.649 114.554 0.137 0.000 2.894 57 T HA 0.891 5.241 4.350 0.001 0.000 0.309 57 T C -0.588 174.230 174.700 0.195 0.000 1.208 57 T CA 0.096 62.268 62.100 0.120 0.000 1.016 57 T CB 1.575 70.488 68.868 0.075 0.000 1.192 57 T HN 1.372 nan 8.240 nan 0.000 0.491 58 G N 2.277 111.188 108.800 0.184 0.000 2.490 58 G HA2 0.663 4.624 3.960 0.001 0.000 0.308 58 G HA3 0.663 4.624 3.960 0.001 0.000 0.308 58 G C -2.143 172.874 174.900 0.195 0.000 1.286 58 G CA -0.737 44.504 45.100 0.235 0.000 0.825 58 G HN 0.684 nan 8.290 nan 0.000 0.479 59 R N -1.046 119.583 120.500 0.216 0.000 2.740 59 R HA 0.613 4.953 4.340 0.001 0.000 0.273 59 R C -1.634 174.817 176.300 0.250 0.000 0.998 59 R CA -0.678 55.527 56.100 0.176 0.000 0.900 59 R CB 1.600 31.947 30.300 0.077 0.000 1.223 59 R HN 0.900 nan 8.270 nan 0.000 0.466 60 Y N -2.156 118.185 120.300 0.068 0.000 2.581 60 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 60 Y C -0.674 175.258 175.900 0.055 0.000 1.036 60 Y CA -1.624 56.519 58.100 0.070 0.000 1.042 60 Y CB 1.115 39.607 38.460 0.053 0.000 1.289 60 Y HN 0.423 nan 8.280 nan 0.000 0.471 61 D N 1.496 121.899 120.400 0.005 0.000 2.346 61 D HA 0.111 4.751 4.640 0.001 0.000 0.260 61 D C 0.703 176.945 176.300 -0.096 0.000 1.252 61 D CA 0.500 54.455 54.000 -0.076 0.000 0.895 61 D CB 0.936 41.765 40.800 0.049 0.000 1.097 61 D HN 0.690 nan 8.370 nan 0.000 0.489 62 S N 2.302 117.807 115.700 -0.326 0.000 2.593 62 S HA 0.232 4.702 4.470 0.001 0.000 0.217 62 S C 0.800 175.409 174.600 0.015 0.000 0.966 62 S CA -0.119 57.985 58.200 -0.160 0.000 0.914 62 S CB 0.330 63.357 63.200 -0.289 0.000 0.776 62 S HN 0.453 nan 8.310 nan 0.000 0.523 63 A N 2.506 125.332 122.820 0.011 0.000 3.370 63 A HA 0.572 4.893 4.320 0.001 0.000 0.295 63 A C -2.586 175.029 177.584 0.052 0.000 1.030 63 A CA -1.307 50.752 52.037 0.037 0.000 0.883 63 A CB 0.323 19.331 19.000 0.014 0.000 1.191 63 A HN 0.359 nan 8.150 nan 0.000 0.507 64 P HA 0.343 nan 4.420 nan 0.000 0.271 64 P C 0.454 177.797 177.300 0.071 0.000 1.244 64 P CA 0.079 63.235 63.100 0.093 0.000 0.793 64 P CB 0.690 32.471 31.700 0.136 0.000 0.984 65 A N 0.812 123.671 122.820 0.065 0.000 2.386 65 A HA 0.348 4.669 4.320 0.001 0.000 0.246 65 A C 1.121 178.738 177.584 0.055 0.000 1.089 65 A CA 0.369 52.437 52.037 0.051 0.000 0.790 65 A CB -0.549 18.477 19.000 0.044 0.000 1.042 65 A HN 0.639 nan 8.150 nan 0.000 0.497 66 T N -2.208 112.373 114.554 0.045 0.000 3.174 66 T HA 0.166 4.516 4.350 0.001 0.000 0.269 66 T C 0.141 174.863 174.700 0.037 0.000 1.017 66 T CA 0.477 62.603 62.100 0.044 0.000 0.899 66 T CB -0.159 68.732 68.868 0.038 0.000 1.077 66 T HN 0.685 nan 8.240 nan 0.000 0.552 67 D N 0.833 121.254 120.400 0.034 0.000 2.339 67 D HA 0.277 4.918 4.640 0.001 0.000 0.217 67 D C 1.645 177.961 176.300 0.028 0.000 1.050 67 D CA 0.381 54.398 54.000 0.028 0.000 0.856 67 D CB -0.463 40.352 40.800 0.025 0.000 0.922 67 D HN 0.513 nan 8.370 nan 0.000 0.518 68 G N -0.649 108.171 108.800 0.032 0.000 2.179 68 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 68 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 68 G C 0.382 175.298 174.900 0.026 0.000 0.990 68 G CA 0.060 45.177 45.100 0.028 0.000 0.646 68 G HN 0.383 nan 8.290 nan 0.000 0.517 69 S N 0.526 116.246 115.700 0.033 0.000 2.584 69 S HA 0.559 5.030 4.470 0.001 0.000 0.270 69 S C 1.192 175.818 174.600 0.043 0.000 1.346 69 S CA 0.277 58.498 58.200 0.035 0.000 1.018 69 S CB 1.172 64.397 63.200 0.041 0.000 0.899 69 S HN 1.190 nan 8.310 nan 0.000 0.542 70 G N 0.582 109.407 108.800 0.042 0.000 2.563 70 G HA2 0.439 4.399 3.960 0.001 0.000 0.283 70 G HA3 0.439 4.399 3.960 0.001 0.000 0.283 70 G C -0.773 174.195 174.900 0.112 0.000 1.309 70 G CA -0.521 44.610 45.100 0.052 0.000 1.022 70 G HN 0.585 nan 8.290 nan 0.000 0.501 71 T N 0.830 115.493 114.554 0.182 0.000 2.753 71 T HA 0.557 4.907 4.350 0.001 0.000 0.297 71 T C 0.549 175.378 174.700 0.215 0.000 0.981 71 T CA -0.041 62.197 62.100 0.230 0.000 0.956 71 T CB 1.042 70.118 68.868 0.347 0.000 0.936 71 T HN 0.795 nan 8.240 nan 0.000 0.463 72 A N 4.479 127.398 122.820 0.166 0.000 2.462 72 A HA 0.707 5.027 4.320 0.001 0.000 0.243 72 A C 0.151 177.850 177.584 0.193 0.000 1.076 72 A CA -0.386 51.741 52.037 0.150 0.000 0.773 72 A CB -0.114 18.948 19.000 0.102 0.000 1.010 72 A HN 0.985 nan 8.150 nan 0.000 0.493 73 L N -0.495 120.847 121.223 0.198 0.000 2.720 73 L HA 1.004 5.345 4.340 0.001 0.000 0.261 73 L C -0.355 176.653 176.870 0.230 0.000 1.046 73 L CA -0.510 54.481 54.840 0.251 0.000 0.886 73 L CB 1.694 43.941 42.059 0.312 0.000 1.493 73 L HN 1.164 nan 8.230 nan 0.000 0.407 74 G N -0.303 108.667 108.800 0.284 0.000 2.673 74 G HA2 0.641 4.601 3.960 0.001 0.000 0.292 74 G HA3 0.641 4.601 3.960 0.001 0.000 0.292 74 G C -2.507 172.623 174.900 0.382 0.000 1.450 74 G CA -0.167 45.062 45.100 0.214 0.000 0.837 74 G HN 1.340 nan 8.290 nan 0.000 0.505 75 W N -0.475 120.894 121.300 0.114 0.000 3.066 75 W HA 0.793 5.454 4.660 0.001 0.000 0.330 75 W C -1.184 175.431 176.519 0.160 0.000 1.253 75 W CA -1.209 56.195 57.345 0.099 0.000 1.187 75 W CB 1.003 30.493 29.460 0.049 0.000 1.434 75 W HN 0.625 nan 8.180 nan 0.000 0.572 76 T N 1.776 116.508 114.554 0.298 0.000 2.893 76 T HA 0.618 4.968 4.350 0.001 0.000 0.293 76 T C -1.494 173.303 174.700 0.162 0.000 1.027 76 T CA -0.671 61.513 62.100 0.141 0.000 0.988 76 T CB 1.882 70.780 68.868 0.050 0.000 1.043 76 T HN 0.455 nan 8.240 nan 0.000 0.461 77 V N 2.159 122.075 119.914 0.003 0.000 2.444 77 V HA 0.715 4.836 4.120 0.001 0.000 0.294 77 V C 0.035 175.825 176.094 -0.506 0.000 1.022 77 V CA -0.982 61.137 62.300 -0.302 0.000 0.850 77 V CB 1.484 32.905 31.823 -0.669 0.000 0.992 77 V HN 1.117 nan 8.190 nan 0.000 0.426 78 A N 4.300 126.908 122.820 -0.353 0.000 2.276 78 A HA 0.501 4.821 4.320 0.001 0.000 0.300 78 A C -0.432 176.938 177.584 -0.356 0.000 1.235 78 A CA -0.384 51.497 52.037 -0.261 0.000 0.867 78 A CB 0.063 19.022 19.000 -0.069 0.000 1.137 78 A HN 0.928 nan 8.150 nan 0.000 0.527 79 W N 2.729 123.967 121.300 -0.104 0.000 1.830 79 W HA 0.298 4.959 4.660 0.000 0.000 0.461 79 W C 0.813 177.340 176.519 0.013 0.000 0.613 79 W CA 0.092 57.280 57.345 -0.263 0.000 2.422 79 W CB 0.027 29.263 29.460 -0.374 0.000 1.059 79 W HN 0.597 nan 8.180 nan 0.000 0.479 80 K N 2.529 123.101 120.400 0.286 0.000 2.345 80 K HA 0.258 4.578 4.320 0.001 0.000 0.255 80 K C -0.174 176.614 176.600 0.313 0.000 0.934 80 K CA -0.526 55.925 56.287 0.274 0.000 0.801 80 K CB 0.896 33.468 32.500 0.120 0.000 1.137 80 K HN 0.158 nan 8.250 nan 0.000 0.424 81 N N 1.486 120.306 118.700 0.199 0.000 3.455 81 N HA 0.152 4.893 4.740 0.001 0.000 0.358 81 N C -0.346 175.106 175.510 -0.097 0.000 1.580 81 N CA -0.675 52.367 53.050 -0.012 0.000 0.692 81 N CB 0.095 38.444 38.487 -0.230 0.000 1.978 81 N HN 0.570 nan 8.380 nan 0.000 0.651 82 N N -1.972 116.557 118.700 -0.287 0.000 2.398 82 N HA 0.166 4.906 4.740 0.001 0.000 0.188 82 N C -0.201 174.901 175.510 -0.680 0.000 1.122 82 N CA 0.221 52.978 53.050 -0.488 0.000 0.866 82 N CB 0.107 38.242 38.487 -0.585 0.000 0.970 82 N HN 0.365 nan 8.380 nan 0.000 0.462 83 Y N 0.040 120.326 120.300 -0.023 0.000 2.589 83 Y HA 0.334 4.884 4.550 0.001 0.000 0.271 83 Y C 0.300 176.215 175.900 0.024 0.000 1.107 83 Y CA -0.249 57.847 58.100 -0.006 0.000 1.273 83 Y CB 0.578 39.023 38.460 -0.026 0.000 1.266 83 Y HN -0.176 nan 8.280 nan 0.000 0.504 84 R N 0.074 120.685 120.500 0.185 0.000 2.808 84 R HA 0.518 4.859 4.340 0.001 0.000 0.272 84 R C -1.629 174.767 176.300 0.159 0.000 0.995 84 R CA -1.007 55.199 56.100 0.176 0.000 0.917 84 R CB 1.526 31.977 30.300 0.253 0.000 1.217 84 R HN -0.176 nan 8.270 nan 0.000 0.471 85 N N 0.094 118.823 118.700 0.047 0.000 2.519 85 N HA 0.291 5.031 4.740 0.001 0.000 0.291 85 N C -0.934 174.434 175.510 -0.237 0.000 1.107 85 N CA -0.328 52.670 53.050 -0.088 0.000 0.904 85 N CB 2.204 40.563 38.487 -0.212 0.000 1.500 85 N HN 0.768 nan 8.380 nan 0.000 0.510 86 A N 2.063 124.822 122.820 -0.101 0.000 2.238 86 A HA 0.160 4.480 4.320 0.001 0.000 0.210 86 A C 0.036 177.603 177.584 -0.028 0.000 1.179 86 A CA 0.242 52.229 52.037 -0.083 0.000 0.827 86 A CB -0.466 18.492 19.000 -0.071 0.000 0.856 86 A HN 0.803 nan 8.150 nan 0.000 0.488 87 H N 0.321 119.441 119.070 0.082 0.000 2.748 87 H HA -0.142 4.415 4.556 0.001 0.000 0.322 87 H C 0.118 175.477 175.328 0.051 0.000 1.208 87 H CA 0.852 56.935 56.048 0.057 0.000 1.151 87 H CB -2.040 27.739 29.762 0.029 0.000 1.505 87 H HN 0.865 nan 8.280 nan 0.000 0.429 88 S N -1.681 114.125 115.700 0.177 0.000 2.615 88 S HA 0.918 5.388 4.470 0.001 0.000 0.269 88 S C -0.870 173.879 174.600 0.249 0.000 1.161 88 S CA -0.419 57.881 58.200 0.166 0.000 0.817 88 S CB 3.040 66.301 63.200 0.102 0.000 1.131 88 S HN 1.021 nan 8.310 nan 0.000 0.467 89 A N 0.522 123.449 122.820 0.178 0.000 2.574 89 A HA 0.839 5.159 4.320 0.001 0.000 0.297 89 A C -0.694 176.904 177.584 0.024 0.000 1.062 89 A CA -0.694 51.380 52.037 0.061 0.000 0.686 89 A CB 1.691 20.675 19.000 -0.026 0.000 1.285 89 A HN 0.881 nan 8.150 nan 0.000 0.403 90 T N 1.904 116.405 114.554 -0.090 0.000 2.841 90 T HA 0.720 5.071 4.350 0.001 0.000 0.283 90 T C -0.157 174.267 174.700 -0.460 0.000 1.000 90 T CA -0.042 61.839 62.100 -0.364 0.000 0.977 90 T CB 1.418 69.844 68.868 -0.737 0.000 0.979 90 T HN 1.053 nan 8.240 nan 0.000 0.446 91 T N 0.322 114.606 114.554 -0.451 0.000 2.829 91 T HA 0.614 4.964 4.350 0.001 0.000 0.280 91 T C -0.967 173.440 174.700 -0.489 0.000 0.999 91 T CA -0.870 61.025 62.100 -0.343 0.000 0.983 91 T CB 1.112 69.879 68.868 -0.169 0.000 0.968 91 T HN 0.533 nan 8.240 nan 0.000 0.446 92 W N 1.934 122.826 121.300 -0.680 0.000 2.475 92 W HA 0.555 5.215 4.660 0.000 0.000 0.317 92 W C 0.066 176.245 176.519 -0.567 0.000 1.046 92 W CA -0.857 56.043 57.345 -0.742 0.000 1.215 92 W CB 2.112 30.629 29.460 -1.571 0.000 1.335 92 W HN 0.704 nan 8.180 nan 0.000 0.471 93 S N 2.295 117.947 115.700 -0.080 0.000 2.478 93 S HA 0.866 5.336 4.470 0.001 0.000 0.312 93 S C -0.046 174.580 174.600 0.044 0.000 1.094 93 S CA 0.010 58.199 58.200 -0.017 0.000 1.081 93 S CB 1.188 64.378 63.200 -0.017 0.000 1.007 93 S HN 0.746 nan 8.310 nan 0.000 0.475 94 G N 3.007 111.859 108.800 0.086 0.000 2.510 94 G HA2 0.542 4.502 3.960 0.001 0.000 0.277 94 G HA3 0.542 4.502 3.960 0.001 0.000 0.277 94 G C -2.108 172.877 174.900 0.142 0.000 1.223 94 G CA -0.682 44.490 45.100 0.120 0.000 0.887 94 G HN 0.855 nan 8.290 nan 0.000 0.485 95 Q N -1.298 118.594 119.800 0.152 0.000 2.377 95 Q HA 0.580 4.921 4.340 0.001 0.000 0.279 95 Q C -1.910 174.193 176.000 0.171 0.000 1.049 95 Q CA -1.053 54.846 55.803 0.160 0.000 0.825 95 Q CB 2.620 31.428 28.738 0.116 0.000 1.401 95 Q HN 0.709 nan 8.270 nan 0.000 0.404 96 Y N 1.605 121.951 120.300 0.078 0.000 2.336 96 Y HA 0.492 5.043 4.550 0.001 0.000 0.335 96 Y C -1.320 174.642 175.900 0.103 0.000 1.046 96 Y CA -0.413 57.725 58.100 0.063 0.000 1.198 96 Y CB 1.114 39.602 38.460 0.047 0.000 1.182 96 Y HN 0.503 nan 8.280 nan 0.000 0.502 97 V N 7.654 127.181 119.914 -0.646 0.000 2.384 97 V HA 0.580 4.700 4.120 0.001 0.000 0.287 97 V C 0.601 176.250 176.094 -0.741 0.000 1.020 97 V CA -0.183 61.823 62.300 -0.491 0.000 0.850 97 V CB 0.909 32.636 31.823 -0.160 0.000 0.987 97 V HN 1.053 nan 8.190 nan 0.000 0.436 98 G N 2.483 110.977 108.800 -0.511 0.000 2.574 98 G HA2 0.754 4.714 3.960 0.001 0.000 0.248 98 G HA3 0.754 4.714 3.960 0.001 0.000 0.248 98 G C 0.425 175.294 174.900 -0.053 0.000 1.422 98 G CA 0.133 45.105 45.100 -0.214 0.000 1.051 98 G HN 1.541 nan 8.290 nan 0.000 0.560 99 G N -1.466 107.349 108.800 0.025 0.000 2.527 99 G HA2 0.232 4.192 3.960 0.001 0.000 0.227 99 G HA3 0.232 4.192 3.960 0.001 0.000 0.227 99 G C 1.343 176.263 174.900 0.033 0.000 1.291 99 G CA 1.183 46.299 45.100 0.027 0.000 0.904 99 G HN 1.761 nan 8.290 nan 0.000 0.577 100 A N -0.937 121.899 122.820 0.027 0.000 1.940 100 A HA 0.208 4.528 4.320 0.001 0.000 0.219 100 A C 1.189 178.794 177.584 0.035 0.000 1.176 100 A CA 2.527 54.580 52.037 0.028 0.000 0.631 100 A CB -0.223 18.791 19.000 0.023 0.000 0.814 100 A HN 0.703 nan 8.150 nan 0.000 0.446 101 E N -0.246 119.978 120.200 0.040 0.000 3.108 101 E HA 0.474 4.824 4.350 0.001 0.000 0.228 101 E C -0.782 175.865 176.600 0.078 0.000 1.176 101 E CA -0.183 56.252 56.400 0.058 0.000 0.881 101 E CB 0.623 30.355 29.700 0.053 0.000 1.354 101 E HN 0.402 nan 8.360 nan 0.000 0.400 102 A N 3.263 126.146 122.820 0.106 0.000 2.488 102 A HA 0.417 4.737 4.320 0.001 0.000 0.249 102 A C 0.281 178.059 177.584 0.323 0.000 1.083 102 A CA 0.083 52.221 52.037 0.167 0.000 0.768 102 A CB 0.422 19.572 19.000 0.250 0.000 1.017 102 A HN 0.310 nan 8.150 nan 0.000 0.496 103 R N 1.303 121.983 120.500 0.301 0.000 2.764 103 R HA 0.522 4.862 4.340 0.001 0.000 0.270 103 R C -1.593 174.863 176.300 0.260 0.000 1.014 103 R CA -0.664 55.689 56.100 0.422 0.000 0.904 103 R CB 1.648 32.103 30.300 0.259 0.000 1.236 103 R HN 0.657 nan 8.270 nan 0.000 0.466 104 I N 2.181 122.860 120.570 0.182 0.000 2.354 104 I HA 0.253 4.424 4.170 0.001 0.000 0.286 104 I C -0.499 175.792 176.117 0.289 0.000 1.007 104 I CA -0.642 60.705 61.300 0.079 0.000 1.167 104 I CB 1.336 39.179 38.000 -0.260 0.000 1.320 104 I HN 0.163 nan 8.210 nan 0.000 0.458 105 N N 5.148 123.985 118.700 0.228 0.000 2.425 105 N HA 0.436 5.177 4.740 0.001 0.000 0.268 105 N C -0.354 175.305 175.510 0.249 0.000 0.991 105 N CA -0.244 52.950 53.050 0.239 0.000 0.931 105 N CB 1.947 40.527 38.487 0.155 0.000 1.130 105 N HN 0.626 nan 8.380 nan 0.000 0.493 106 T N -0.962 113.785 114.554 0.322 0.000 2.901 106 T HA 0.527 4.878 4.350 0.001 0.000 0.293 106 T C -0.573 174.281 174.700 0.257 0.000 1.084 106 T CA -0.863 61.419 62.100 0.304 0.000 1.008 106 T CB 2.087 71.228 68.868 0.455 0.000 1.170 106 T HN 0.276 nan 8.240 nan 0.000 0.509 107 Q N 0.869 120.755 119.800 0.144 0.000 2.377 107 Q HA 0.582 4.923 4.340 0.001 0.000 0.271 107 Q C -1.133 174.849 176.000 -0.031 0.000 1.077 107 Q CA -0.993 54.808 55.803 -0.003 0.000 0.820 107 Q CB 2.497 31.197 28.738 -0.064 0.000 1.347 107 Q HN 0.844 nan 8.270 nan 0.000 0.444 108 W N 1.786 122.976 121.300 -0.184 0.000 3.029 108 W HA 0.741 5.402 4.660 0.001 0.000 0.339 108 W C -2.109 174.207 176.519 -0.339 0.000 1.198 108 W CA -1.058 56.027 57.345 -0.434 0.000 1.148 108 W CB 0.773 29.684 29.460 -0.914 0.000 1.451 108 W HN 0.434 nan 8.180 nan 0.000 0.564 109 L N 3.439 124.691 121.223 0.048 0.000 2.406 109 L HA 0.370 4.710 4.340 0.001 0.000 0.272 109 L C -0.990 175.908 176.870 0.047 0.000 0.980 109 L CA -0.947 53.914 54.840 0.036 0.000 0.831 109 L CB 1.864 43.886 42.059 -0.061 0.000 1.253 109 L HN 0.263 nan 8.230 nan 0.000 0.406 110 L N 3.345 124.653 121.223 0.141 0.000 2.295 110 L HA 0.541 4.881 4.340 0.001 0.000 0.281 110 L C -0.343 176.527 176.870 0.000 0.000 1.018 110 L CA 0.246 55.096 54.840 0.016 0.000 0.841 110 L CB 1.407 43.452 42.059 -0.022 0.000 1.218 110 L HN 0.445 nan 8.230 nan 0.000 0.424 111 T N 3.387 117.931 114.554 -0.016 0.000 2.767 111 T HA 0.518 4.868 4.350 0.001 0.000 0.284 111 T C 0.030 174.726 174.700 -0.007 0.000 0.973 111 T CA -0.266 61.821 62.100 -0.021 0.000 0.996 111 T CB 0.911 69.765 68.868 -0.023 0.000 0.927 111 T HN 0.658 nan 8.240 nan 0.000 0.456 112 S N 1.691 117.375 115.700 -0.025 0.000 2.565 112 S HA 0.622 5.092 4.470 0.001 0.000 0.290 112 S C 0.802 175.396 174.600 -0.010 0.000 1.150 112 S CA -0.885 57.310 58.200 -0.008 0.000 1.058 112 S CB 1.332 64.513 63.200 -0.032 0.000 1.032 112 S HN 0.890 nan 8.310 nan 0.000 0.510 113 G N 1.846 110.657 108.800 0.019 0.000 2.365 113 G HA2 0.450 4.410 3.960 0.001 0.000 0.249 113 G HA3 0.450 4.410 3.960 0.001 0.000 0.249 113 G C 0.029 174.909 174.900 -0.033 0.000 1.288 113 G CA -0.179 44.917 45.100 -0.007 0.000 0.887 113 G HN 0.715 nan 8.290 nan 0.000 0.524 114 T N -1.040 113.486 114.554 -0.046 0.000 2.883 114 T HA 0.697 5.047 4.350 0.001 0.000 0.301 114 T C 0.437 175.113 174.700 -0.040 0.000 1.158 114 T CA -0.174 61.893 62.100 -0.055 0.000 1.007 114 T CB 1.465 70.283 68.868 -0.083 0.000 1.186 114 T HN 0.835 nan 8.240 nan 0.000 0.499 115 T N 0.217 114.752 114.554 -0.032 0.000 2.748 115 T HA 0.270 4.620 4.350 0.001 0.000 0.304 115 T C 1.082 175.781 174.700 -0.001 0.000 1.041 115 T CA -0.452 61.639 62.100 -0.014 0.000 1.033 115 T CB 0.317 69.183 68.868 -0.004 0.000 0.995 115 T HN 0.632 nan 8.240 nan 0.000 0.536 116 E N 0.826 121.033 120.200 0.012 0.000 2.110 116 E HA -0.077 4.273 4.350 0.001 0.000 0.193 116 E C 2.437 179.073 176.600 0.061 0.000 0.988 116 E CA 1.562 57.979 56.400 0.029 0.000 0.804 116 E CB -1.156 28.560 29.700 0.026 0.000 0.745 116 E HN 0.836 nan 8.360 nan 0.000 0.458 117 A N 1.330 124.189 122.820 0.065 0.000 2.019 117 A HA -0.136 4.184 4.320 0.001 0.000 0.219 117 A C 1.649 179.344 177.584 0.186 0.000 1.164 117 A CA 1.237 53.341 52.037 0.111 0.000 0.644 117 A CB -0.187 18.865 19.000 0.087 0.000 0.805 117 A HN 0.083 nan 8.150 nan 0.000 0.449 118 N N -0.693 118.056 118.700 0.082 0.000 2.230 118 N HA 0.243 4.983 4.740 0.001 0.000 0.202 118 N C 1.330 176.737 175.510 -0.171 0.000 1.119 118 N CA 0.746 53.773 53.050 -0.039 0.000 0.851 118 N CB 0.199 38.637 38.487 -0.082 0.000 0.990 118 N HN 0.408 nan 8.380 nan 0.000 0.497 119 A N 1.018 123.824 122.820 -0.023 0.000 2.067 119 A HA -0.108 4.212 4.320 0.001 0.000 0.219 119 A C 1.897 179.457 177.584 -0.040 0.000 1.158 119 A CA 0.615 52.627 52.037 -0.042 0.000 0.661 119 A CB -0.874 18.138 19.000 0.019 0.000 0.801 119 A HN 0.620 nan 8.150 nan 0.000 0.452 120 W N 1.336 122.631 121.300 -0.009 0.000 2.392 120 W HA -0.131 4.529 4.660 0.000 0.000 0.279 120 W C 0.819 177.331 176.519 -0.011 0.000 1.225 120 W CA 1.266 58.604 57.345 -0.011 0.000 1.233 120 W CB -0.478 28.976 29.460 -0.011 0.000 1.122 120 W HN 0.492 nan 8.180 nan 0.000 0.561 121 K N 1.306 121.070 120.400 -1.059 0.000 2.593 121 K HA 0.267 4.587 4.320 0.001 0.000 0.208 121 K C 1.118 177.421 176.600 -0.495 0.000 1.051 121 K CA 0.518 56.202 56.287 -1.005 0.000 1.111 121 K CB -0.079 31.421 32.500 -1.667 0.000 0.849 121 K HN -0.040 nan 8.250 nan 0.000 0.479 122 S N -0.470 115.049 115.700 -0.302 0.000 2.527 122 S HA 0.004 4.475 4.470 0.001 0.000 0.222 122 S C 0.387 174.912 174.600 -0.124 0.000 0.985 122 S CA -0.115 57.975 58.200 -0.184 0.000 0.921 122 S CB -0.112 63.017 63.200 -0.118 0.000 0.772 122 S HN 0.222 nan 8.310 nan 0.000 0.529 123 T N 2.553 117.037 114.554 -0.116 0.000 2.840 123 T HA 0.582 4.932 4.350 0.001 0.000 0.287 123 T C -0.593 174.074 174.700 -0.055 0.000 0.991 123 T CA -0.606 61.455 62.100 -0.066 0.000 0.964 123 T CB 1.474 70.312 68.868 -0.051 0.000 0.954 123 T HN 0.161 nan 8.240 nan 0.000 0.438 124 L N 2.819 124.038 121.223 -0.007 0.000 2.357 124 L HA 0.780 5.121 4.340 0.001 0.000 0.273 124 L C -0.016 176.830 176.870 -0.039 0.000 1.080 124 L CA -0.948 53.903 54.840 0.018 0.000 0.803 124 L CB 1.423 43.566 42.059 0.141 0.000 1.174 124 L HN 0.334 nan 8.230 nan 0.000 0.443 125 V N 1.502 121.259 119.914 -0.262 0.000 2.769 125 V HA 0.995 5.115 4.120 0.001 0.000 0.312 125 V C -0.112 175.326 176.094 -1.093 0.000 1.061 125 V CA 0.172 62.120 62.300 -0.586 0.000 0.931 125 V CB 1.767 33.388 31.823 -0.337 0.000 1.010 125 V HN 0.869 nan 8.190 nan 0.000 0.433 126 G N 3.772 111.478 108.800 -1.823 0.000 2.561 126 G HA2 0.658 4.618 3.960 0.001 0.000 0.310 126 G HA3 0.658 4.618 3.960 0.001 0.000 0.310 126 G C -1.644 172.526 174.900 -1.217 0.000 1.292 126 G CA -0.207 43.935 45.100 -1.596 0.000 0.811 126 G HN 1.543 nan 8.290 nan 0.000 0.482 127 H N -1.301 117.448 119.070 -0.534 0.000 2.947 127 H HA 0.740 5.297 4.556 0.001 0.000 0.354 127 H C -1.999 173.478 175.328 0.248 0.000 1.085 127 H CA -0.982 55.004 56.048 -0.103 0.000 1.253 127 H CB 2.417 32.131 29.762 -0.080 0.000 1.757 127 H HN 0.288 nan 8.280 nan 0.000 0.523 128 D N 2.368 123.039 120.400 0.452 0.000 2.646 128 D HA 0.357 4.998 4.640 0.001 0.000 0.245 128 D C -0.540 175.898 176.300 0.230 0.000 1.099 128 D CA -0.540 53.640 54.000 0.299 0.000 0.849 128 D CB 2.343 43.338 40.800 0.325 0.000 1.448 128 D HN 0.626 nan 8.370 nan 0.000 0.489 129 T N 1.655 116.243 114.554 0.056 0.000 2.779 129 T HA 0.502 4.852 4.350 0.001 0.000 0.280 129 T C -0.411 174.304 174.700 0.025 0.000 0.987 129 T CA -0.462 61.724 62.100 0.143 0.000 0.966 129 T CB 0.316 69.280 68.868 0.159 0.000 0.933 129 T HN 0.060 nan 8.240 nan 0.000 0.442 130 F N 1.462 121.580 119.950 0.280 0.000 2.469 130 F HA 0.554 5.081 4.527 0.000 0.000 0.332 130 F C 0.953 177.104 175.800 0.585 0.000 1.103 130 F CA -0.745 57.492 58.000 0.394 0.000 0.979 130 F CB 1.897 41.091 39.000 0.324 0.000 1.137 130 F HN 0.352 nan 8.300 nan 0.000 0.463 131 T N 2.462 117.467 114.554 0.752 0.000 2.856 131 T HA 0.298 4.649 4.350 0.001 0.000 0.283 131 T C -0.659 174.287 174.700 0.410 0.000 1.008 131 T CA -0.926 61.504 62.100 0.550 0.000 0.997 131 T CB 1.514 70.551 68.868 0.282 0.000 0.992 131 T HN 0.406 nan 8.240 nan 0.000 0.454 132 K N 2.133 122.451 120.400 -0.136 0.000 2.201 132 K HA 0.483 4.804 4.320 0.001 0.000 0.278 132 K C 0.124 176.531 176.600 -0.321 0.000 1.027 132 K CA -0.366 55.462 56.287 -0.764 0.000 0.909 132 K CB 0.648 32.310 32.500 -1.396 0.000 1.062 132 K HN 0.332 nan 8.250 nan 0.000 0.465 133 V N 3.510 123.287 119.914 -0.228 0.000 3.612 133 V HA 0.120 4.241 4.120 0.001 0.000 0.268 133 V C -0.255 175.764 176.094 -0.125 0.000 1.365 133 V CA 0.216 62.446 62.300 -0.116 0.000 1.044 133 V CB 0.296 32.099 31.823 -0.034 0.000 0.820 133 V HN 0.668 nan 8.190 nan 0.000 0.444 134 K N 2.522 122.817 120.400 -0.174 0.000 2.705 134 K HA 0.394 4.714 4.320 0.001 0.000 0.238 134 K C -3.115 173.366 176.600 -0.199 0.000 0.996 134 K CA -1.183 55.017 56.287 -0.144 0.000 1.007 134 K CB 2.511 34.960 32.500 -0.084 0.000 1.206 134 K HN 0.115 nan 8.250 nan 0.000 0.488 135 P HA 0.116 nan 4.420 nan 0.000 0.286 135 P C 0.643 177.832 177.300 -0.186 0.000 1.261 135 P CA -0.331 62.681 63.100 -0.147 0.000 0.821 135 P CB 1.517 33.150 31.700 -0.111 0.000 1.013 136 S N 1.404 117.015 115.700 -0.149 0.000 2.478 136 S HA 0.158 4.628 4.470 0.001 0.000 0.222 136 S C 1.020 175.564 174.600 -0.095 0.000 1.008 136 S CA -0.026 58.087 58.200 -0.146 0.000 0.928 136 S CB -0.448 62.686 63.200 -0.111 0.000 0.781 136 S HN 0.630 nan 8.310 nan 0.000 0.518 137 A N 1.270 124.045 122.820 -0.074 0.000 2.320 137 A HA 0.823 5.143 4.320 0.001 0.000 0.287 137 A C 0.064 177.624 177.584 -0.040 0.000 1.181 137 A CA -0.105 51.904 52.037 -0.046 0.000 0.831 137 A CB 0.399 19.376 19.000 -0.038 0.000 1.102 137 A HN 1.086 nan 8.150 nan 0.000 0.513 138 A N 1.462 124.271 122.820 -0.018 0.000 2.574 138 A HA 0.613 4.933 4.320 0.001 0.000 0.297 138 A C 0.776 178.367 177.584 0.011 0.000 1.062 138 A CA 0.187 52.220 52.037 -0.006 0.000 0.686 138 A CB 0.517 19.518 19.000 0.003 0.000 1.285 138 A HN 1.780 nan 8.150 nan 0.000 0.403 139 S N 0.701 116.408 115.700 0.011 0.000 2.406 139 S HA 0.345 4.815 4.470 0.001 0.000 0.228 139 S C 1.504 176.124 174.600 0.033 0.000 1.020 139 S CA 1.521 59.732 58.200 0.017 0.000 0.965 139 S CB -0.001 63.206 63.200 0.011 0.000 0.798 139 S HN 2.803 nan 8.310 nan 0.000 0.488 140 G N 0.344 109.170 108.800 0.044 0.000 2.201 140 G HA2 -0.044 3.916 3.960 0.001 0.000 0.212 140 G HA3 -0.044 3.916 3.960 0.001 0.000 0.212 140 G C 0.405 175.339 174.900 0.058 0.000 0.994 140 G CA -0.130 45.012 45.100 0.069 0.000 0.644 140 G HN 1.057 nan 8.290 nan 0.000 0.508 141 G N -1.046 107.775 108.800 0.036 0.000 2.569 141 G HA2 0.553 4.513 3.960 0.001 0.000 0.249 141 G HA3 0.553 4.513 3.960 0.001 0.000 0.249 141 G C 1.378 176.292 174.900 0.023 0.000 1.216 141 G CA 1.430 46.547 45.100 0.029 0.000 0.845 141 G HN 1.837 nan 8.290 nan 0.000 0.568 142 G N -1.161 107.652 108.800 0.022 0.000 2.195 142 G HA2 0.041 4.001 3.960 0.001 0.000 0.224 142 G HA3 0.041 4.001 3.960 0.001 0.000 0.224 142 G C 0.662 175.573 174.900 0.017 0.000 0.990 142 G CA 0.992 46.097 45.100 0.009 0.000 0.639 142 G HN 2.373 nan 8.290 nan 0.000 0.514 143 S N 0.000 115.727 115.700 0.044 0.000 2.498 143 S HA 0.000 4.470 4.470 0.001 0.000 0.327 143 S CA 0.000 58.242 58.200 0.070 0.000 1.107 143 S CB 0.000 63.245 63.200 0.075 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517