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 1nae_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGTRSAFSNI QAEDYDSSYG PNLQIFSLPG GGSAIGYIEN GYSTTYKNID DATA SEQUENCE FGDGATSVTA RVATQNATTI QVRLGSPSGT LLGTIYVGST GSFDTYRDVS DATA SEQUENCE ATISNTAGVK DIVLVFSGPV NVDWFVFSK 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 20 G C 0.000 174.907 174.900 0.012 0.000 0.946 20 G CA 0.000 45.107 45.100 0.012 0.000 0.502 21 G N -1.093 107.712 108.800 0.008 0.000 2.452 21 G HA2 0.353 4.302 3.960 -0.018 0.000 0.275 21 G HA3 0.353 4.302 3.960 -0.018 0.000 0.275 21 G C -0.150 174.758 174.900 0.013 0.000 1.131 21 G CA 0.841 45.947 45.100 0.009 0.000 1.031 21 G HN 1.680 nan 8.290 nan 0.000 0.511 22 T N -0.143 114.416 114.554 0.009 0.000 3.933 22 T HA 0.341 4.681 4.350 -0.018 0.000 0.357 22 T C 0.125 174.820 174.700 -0.009 0.000 1.077 22 T CA -0.930 61.175 62.100 0.009 0.000 1.082 22 T CB 0.974 69.850 68.868 0.014 0.000 1.158 22 T HN 0.619 nan 8.240 nan 0.000 0.472 23 R N 1.459 121.949 120.500 -0.017 0.000 2.491 23 R HA 0.488 4.818 4.340 -0.018 0.000 0.283 23 R C 0.714 176.956 176.300 -0.097 0.000 1.072 23 R CA -0.390 55.678 56.100 -0.053 0.000 1.048 23 R CB 0.639 30.904 30.300 -0.058 0.000 0.983 23 R HN 0.535 nan 8.270 nan 0.000 0.450 24 S N 1.738 117.374 115.700 -0.106 0.000 2.549 24 S HA 0.159 4.619 4.470 -0.018 0.000 0.279 24 S C 1.310 175.717 174.600 -0.322 0.000 1.321 24 S CA -0.180 57.939 58.200 -0.135 0.000 1.054 24 S CB 1.223 64.414 63.200 -0.014 0.000 0.899 24 S HN 0.700 nan 8.310 nan 0.000 0.497 25 A N 4.364 126.781 122.820 -0.672 0.000 2.070 25 A HA 0.086 4.396 4.320 -0.018 0.000 0.220 25 A C 1.106 178.246 177.584 -0.740 0.000 1.159 25 A CA 1.101 52.528 52.037 -1.017 0.000 0.656 25 A CB -0.611 17.131 19.000 -2.096 0.000 0.800 25 A HN 0.856 nan 8.150 nan 0.000 0.453 26 F N -0.128 119.754 119.950 -0.114 0.000 2.727 26 F HA 0.234 4.751 4.527 -0.017 0.000 0.302 26 F C 0.926 176.663 175.800 -0.106 0.000 1.097 26 F CA -0.020 57.940 58.000 -0.066 0.000 1.330 26 F CB -0.029 38.942 39.000 -0.047 0.000 1.084 26 F HN -0.066 nan 8.300 nan 0.000 0.578 27 S N -0.554 115.114 115.700 -0.053 0.000 2.704 27 S HA 0.329 4.788 4.470 -0.018 0.000 0.305 27 S C -0.292 174.148 174.600 -0.266 0.000 1.107 27 S CA -0.948 57.163 58.200 -0.148 0.000 0.993 27 S CB 0.903 64.026 63.200 -0.129 0.000 1.110 27 S HN -0.045 nan 8.310 nan 0.000 0.534 28 N N 1.464 119.937 118.700 -0.378 0.000 2.447 28 N HA 0.206 4.935 4.740 -0.018 0.000 0.263 28 N C -0.825 174.460 175.510 -0.376 0.000 1.226 28 N CA 0.372 53.128 53.050 -0.490 0.000 0.906 28 N CB -0.124 37.841 38.487 -0.870 0.000 1.060 28 N HN 0.441 nan 8.380 nan 0.000 0.468 29 I N 2.405 122.694 120.570 -0.468 0.000 2.312 29 I HA 0.096 4.256 4.170 -0.018 0.000 0.290 29 I C 0.260 176.192 176.117 -0.308 0.000 1.008 29 I CA -0.838 60.147 61.300 -0.526 0.000 1.226 29 I CB 0.991 38.354 38.000 -1.060 0.000 1.371 29 I HN 0.093 nan 8.210 nan 0.000 0.468 30 Q N 4.485 124.249 119.800 -0.060 0.000 2.296 30 Q HA 0.207 4.537 4.340 -0.018 0.000 0.262 30 Q C 0.937 177.101 176.000 0.273 0.000 0.981 30 Q CA -0.091 55.783 55.803 0.119 0.000 0.905 30 Q CB 1.587 30.376 28.738 0.085 0.000 1.186 30 Q HN 0.852 nan 8.270 nan 0.000 0.399 31 A N 3.671 126.709 122.820 0.363 0.000 2.015 31 A HA -0.179 4.131 4.320 -0.018 0.000 0.219 31 A C 1.584 179.547 177.584 0.631 0.000 1.163 31 A CA 1.436 53.813 52.037 0.568 0.000 0.646 31 A CB -0.148 19.117 19.000 0.442 0.000 0.806 31 A HN 0.769 nan 8.150 nan 0.000 0.448 32 E N 0.195 120.610 120.200 0.358 0.000 2.418 32 E HA -0.148 4.191 4.350 -0.018 0.000 0.197 32 E C -0.477 176.149 176.600 0.044 0.000 1.026 32 E CA 0.987 57.525 56.400 0.230 0.000 0.862 32 E CB -0.393 29.344 29.700 0.061 0.000 0.799 32 E HN 0.427 nan 8.360 nan 0.000 0.518 33 D N 1.360 121.882 120.400 0.202 0.000 2.538 33 D HA 0.073 4.702 4.640 -0.018 0.000 0.234 33 D C -0.255 176.122 176.300 0.129 0.000 1.191 33 D CA -0.288 53.766 54.000 0.089 0.000 0.828 33 D CB -0.811 40.068 40.800 0.132 0.000 0.981 33 D HN 0.328 nan 8.370 nan 0.000 0.490 34 Y N -1.012 119.316 120.300 0.046 0.000 2.480 34 Y HA 0.221 4.773 4.550 0.003 0.000 0.338 34 Y C 1.046 176.849 175.900 -0.163 0.000 1.220 34 Y CA -0.384 57.498 58.100 -0.364 0.000 1.430 34 Y CB 0.843 39.027 38.460 -0.460 0.000 1.311 34 Y HN -0.219 nan 8.280 nan 0.000 0.575 35 D N 0.732 121.119 120.400 -0.022 0.000 2.301 35 D HA 0.038 4.668 4.640 -0.018 0.000 0.206 35 D C -0.046 176.306 176.300 0.086 0.000 0.979 35 D CA 1.103 55.111 54.000 0.013 0.000 0.874 35 D CB 0.297 41.110 40.800 0.022 0.000 0.968 35 D HN 0.610 nan 8.370 nan 0.000 0.510 36 S N -0.689 115.100 115.700 0.149 0.000 2.588 36 S HA 0.611 5.071 4.470 -0.018 0.000 0.269 36 S C -0.732 173.907 174.600 0.064 0.000 1.157 36 S CA -0.742 57.539 58.200 0.135 0.000 0.824 36 S CB 2.647 65.883 63.200 0.059 0.000 1.126 36 S HN 0.074 nan 8.310 nan 0.000 0.464 37 S N 0.168 115.857 115.700 -0.017 0.000 2.587 37 S HA 0.703 5.163 4.470 -0.018 0.000 0.269 37 S C -2.000 172.561 174.600 -0.066 0.000 1.154 37 S CA -0.847 57.251 58.200 -0.169 0.000 0.824 37 S CB 1.256 64.104 63.200 -0.587 0.000 1.118 37 S HN 1.717 nan 8.310 nan 0.000 0.462 38 Y N 0.347 120.534 120.300 -0.188 0.000 2.361 38 Y HA 0.688 5.227 4.550 -0.018 0.000 0.337 38 Y C -0.165 175.468 175.900 -0.446 0.000 0.965 38 Y CA 0.509 58.477 58.100 -0.220 0.000 1.091 38 Y CB 1.661 40.046 38.460 -0.125 0.000 1.182 38 Y HN 1.629 nan 8.280 nan 0.000 0.450 39 G N 7.291 115.146 108.800 -1.574 0.000 2.145 39 G HA2 0.035 3.984 3.960 -0.018 0.000 0.174 39 G HA3 0.035 3.984 3.960 -0.018 0.000 0.174 39 G C -2.776 171.390 174.900 -1.224 0.000 1.726 39 G CA -0.615 43.114 45.100 -2.286 0.000 1.080 39 G HN 0.395 nan 8.290 nan 0.000 0.606 40 P HA -0.069 nan 4.420 nan 0.000 0.220 40 P C 1.049 178.256 177.300 -0.156 0.000 1.148 40 P CA 0.823 63.714 63.100 -0.347 0.000 0.803 40 P CB 0.348 31.924 31.700 -0.205 0.000 0.782 41 N N -0.577 118.127 118.700 0.006 0.000 2.336 41 N HA 0.033 4.763 4.740 -0.018 0.000 0.189 41 N C 0.761 176.360 175.510 0.149 0.000 1.113 41 N CA -0.122 52.998 53.050 0.117 0.000 0.858 41 N CB -0.251 38.348 38.487 0.187 0.000 0.970 41 N HN 0.150 nan 8.380 nan 0.000 0.471 42 L N 2.064 123.377 121.223 0.149 0.000 2.601 42 L HA -0.029 4.300 4.340 -0.018 0.000 0.277 42 L C -0.126 176.817 176.870 0.121 0.000 1.219 42 L CA 1.085 56.013 54.840 0.147 0.000 0.915 42 L CB 0.054 42.098 42.059 -0.026 0.000 1.160 42 L HN 0.176 nan 8.230 nan 0.000 0.494 43 Q N 4.621 124.553 119.800 0.220 0.000 2.342 43 Q HA 0.529 4.858 4.340 -0.018 0.000 0.267 43 Q C -0.886 175.308 176.000 0.325 0.000 1.038 43 Q CA -0.762 55.183 55.803 0.236 0.000 0.832 43 Q CB 2.797 31.655 28.738 0.200 0.000 1.323 43 Q HN 0.607 nan 8.270 nan 0.000 0.448 44 I N 3.346 124.056 120.570 0.234 0.000 2.353 44 I HA 0.418 4.577 4.170 -0.018 0.000 0.293 44 I C -0.645 175.571 176.117 0.164 0.000 0.992 44 I CA -0.458 60.912 61.300 0.116 0.000 1.268 44 I CB 0.400 38.447 38.000 0.079 0.000 1.387 44 I HN 0.476 nan 8.210 nan 0.000 0.478 45 F N 2.947 122.965 119.950 0.112 0.000 2.662 45 F HA 0.694 5.213 4.527 -0.014 0.000 0.312 45 F C -0.262 175.588 175.800 0.083 0.000 1.113 45 F CA -1.153 56.903 58.000 0.093 0.000 0.951 45 F CB 0.924 39.998 39.000 0.122 0.000 1.344 45 F HN 0.374 nan 8.300 nan 0.000 0.462 46 S N 1.763 117.598 115.700 0.225 0.000 2.610 46 S HA 0.720 5.180 4.470 -0.018 0.000 0.273 46 S C -0.714 174.010 174.600 0.206 0.000 1.274 46 S CA -0.699 57.572 58.200 0.119 0.000 1.023 46 S CB 0.960 64.218 63.200 0.097 0.000 0.962 46 S HN 0.743 nan 8.310 nan 0.000 0.523 47 L N 2.509 123.787 121.223 0.092 0.000 2.343 47 L HA 0.391 4.720 4.340 -0.018 0.000 0.275 47 L C -1.436 175.484 176.870 0.082 0.000 1.056 47 L CA -2.352 52.548 54.840 0.101 0.000 0.804 47 L CB 1.170 43.218 42.059 -0.019 0.000 1.203 47 L HN 0.500 nan 8.230 nan 0.000 0.440 48 P HA -0.128 nan 4.420 nan 0.000 0.216 48 P C 1.206 178.533 177.300 0.045 0.000 1.150 48 P CA 0.969 64.112 63.100 0.071 0.000 0.843 48 P CB 0.219 31.966 31.700 0.078 0.000 0.787 49 G N -1.889 106.930 108.800 0.032 0.000 2.985 49 G HA2 0.411 4.360 3.960 -0.018 0.000 0.209 49 G HA3 0.411 4.360 3.960 -0.018 0.000 0.209 49 G C 0.522 175.431 174.900 0.015 0.000 1.165 49 G CA 0.372 45.486 45.100 0.022 0.000 0.776 49 G HN 0.615 nan 8.290 nan 0.000 0.541 50 G N -2.019 106.789 108.800 0.015 0.000 2.587 50 G HA2 0.502 4.452 3.960 -0.018 0.000 0.686 50 G HA3 0.502 4.452 3.960 -0.018 0.000 0.686 50 G C 0.420 175.319 174.900 -0.002 0.000 1.236 50 G CA -0.016 45.090 45.100 0.009 0.000 0.820 50 G HN 2.062 nan 8.290 nan 0.000 0.645 51 G N -0.657 108.140 108.800 -0.005 0.000 2.693 51 G HA2 0.420 4.369 3.960 -0.018 0.000 0.226 51 G HA3 0.420 4.369 3.960 -0.018 0.000 0.226 51 G C 0.161 175.039 174.900 -0.037 0.000 1.354 51 G CA 0.620 45.711 45.100 -0.015 0.000 0.873 51 G HN 2.246 nan 8.290 nan 0.000 0.562 52 S N -1.250 114.408 115.700 -0.069 0.000 2.697 52 S HA 1.007 5.466 4.470 -0.018 0.000 0.289 52 S C 0.171 174.633 174.600 -0.231 0.000 1.149 52 S CA 0.434 58.541 58.200 -0.156 0.000 0.850 52 S CB 1.821 64.951 63.200 -0.115 0.000 1.151 52 S HN 2.290 nan 8.310 nan 0.000 0.491 53 A N 0.822 123.349 122.820 -0.488 0.000 2.609 53 A HA 0.845 5.155 4.320 -0.018 0.000 0.291 53 A C -1.199 176.046 177.584 -0.565 0.000 1.096 53 A CA -0.853 50.928 52.037 -0.427 0.000 0.684 53 A CB 0.752 19.540 19.000 -0.353 0.000 1.282 53 A HN 0.938 nan 8.150 nan 0.000 0.412 54 I N -1.290 119.193 120.570 -0.146 0.000 2.577 54 I HA 0.957 5.116 4.170 -0.018 0.000 0.305 54 I C 0.231 176.476 176.117 0.214 0.000 0.986 54 I CA -0.353 60.968 61.300 0.036 0.000 1.189 54 I CB 1.929 40.012 38.000 0.140 0.000 1.355 54 I HN 1.017 nan 8.210 nan 0.000 0.476 55 G N 2.179 111.200 108.800 0.369 0.000 2.561 55 G HA2 0.408 4.358 3.960 -0.018 0.000 0.310 55 G HA3 0.408 4.358 3.960 -0.018 0.000 0.310 55 G C -1.237 173.807 174.900 0.240 0.000 1.292 55 G CA -0.765 44.511 45.100 0.293 0.000 0.811 55 G HN 0.743 nan 8.290 nan 0.000 0.482 56 Y N -1.421 118.804 120.300 -0.123 0.000 3.305 56 Y HA -0.187 4.352 4.550 -0.018 0.000 0.212 56 Y C 0.902 176.708 175.900 -0.157 0.000 1.248 56 Y CA 0.387 58.385 58.100 -0.169 0.000 1.359 56 Y CB -1.915 36.487 38.460 -0.096 0.000 1.407 56 Y HN 0.435 nan 8.280 nan 0.000 0.572 57 I N 1.125 121.579 120.570 -0.192 0.000 2.472 57 I HA 0.211 4.371 4.170 -0.018 0.000 0.290 57 I C 0.535 176.309 176.117 -0.572 0.000 1.016 57 I CA -0.044 61.029 61.300 -0.377 0.000 1.348 57 I CB 1.018 38.746 38.000 -0.454 0.000 1.417 57 I HN 0.205 nan 8.210 nan 0.000 0.521 58 E N 4.239 123.768 120.200 -1.119 0.000 2.359 58 E HA 0.242 4.582 4.350 -0.018 0.000 0.266 58 E C -0.852 175.494 176.600 -0.425 0.000 0.920 58 E CA -1.047 54.901 56.400 -0.752 0.000 0.788 58 E CB 1.417 30.648 29.700 -0.781 0.000 1.279 58 E HN 0.519 nan 8.360 nan 0.000 0.438 59 N N 0.384 119.000 118.700 -0.140 0.000 2.294 59 N HA -0.129 4.600 4.740 -0.018 0.000 0.263 59 N C 0.623 176.226 175.510 0.154 0.000 1.281 59 N CA 1.367 54.434 53.050 0.028 0.000 0.846 59 N CB 0.112 38.617 38.487 0.031 0.000 1.061 59 N HN 0.798 nan 8.380 nan 0.000 0.478 60 G N 2.225 111.158 108.800 0.222 0.000 2.175 60 G HA2 -0.278 3.672 3.960 -0.018 0.000 0.244 60 G HA3 -0.278 3.672 3.960 -0.018 0.000 0.244 60 G C -0.313 174.895 174.900 0.513 0.000 0.982 60 G CA -0.108 45.168 45.100 0.294 0.000 0.641 60 G HN 0.603 nan 8.290 nan 0.000 0.527 61 Y N 1.913 122.378 120.300 0.275 0.000 2.379 61 Y HA 0.529 5.069 4.550 -0.017 0.000 0.337 61 Y C 1.095 177.222 175.900 0.378 0.000 1.238 61 Y CA -0.701 57.573 58.100 0.290 0.000 1.405 61 Y CB 1.391 39.941 38.460 0.150 0.000 1.310 61 Y HN 0.626 nan 8.280 nan 0.000 0.569 62 S N -0.474 115.478 115.700 0.420 0.000 2.550 62 S HA 0.785 5.244 4.470 -0.018 0.000 0.270 62 S C -0.861 173.839 174.600 0.167 0.000 1.145 62 S CA -0.979 57.379 58.200 0.264 0.000 0.852 62 S CB 1.859 65.129 63.200 0.116 0.000 1.119 62 S HN 0.651 nan 8.310 nan 0.000 0.465 63 T N -0.916 113.733 114.554 0.158 0.000 2.893 63 T HA 0.776 5.115 4.350 -0.018 0.000 0.291 63 T C -0.641 174.032 174.700 -0.045 0.000 1.028 63 T CA -0.663 61.416 62.100 -0.035 0.000 0.995 63 T CB 1.625 70.455 68.868 -0.063 0.000 1.051 63 T HN 0.632 nan 8.240 nan 0.000 0.470 64 T N 2.247 116.684 114.554 -0.195 0.000 2.829 64 T HA 0.561 4.900 4.350 -0.018 0.000 0.280 64 T C -1.484 173.033 174.700 -0.305 0.000 0.999 64 T CA -0.456 61.595 62.100 -0.081 0.000 0.983 64 T CB 0.499 69.371 68.868 0.007 0.000 0.968 64 T HN 0.592 nan 8.240 nan 0.000 0.446 65 Y N 1.875 122.324 120.300 0.249 0.000 2.376 65 Y HA 0.402 4.940 4.550 -0.020 0.000 0.326 65 Y C 0.587 176.602 175.900 0.192 0.000 0.970 65 Y CA -1.157 57.102 58.100 0.265 0.000 1.248 65 Y CB 0.982 39.687 38.460 0.408 0.000 1.117 65 Y HN 0.209 nan 8.280 nan 0.000 0.476 66 K N 2.399 122.925 120.400 0.210 0.000 2.270 66 K HA 0.113 4.422 4.320 -0.018 0.000 0.276 66 K C 0.041 176.726 176.600 0.141 0.000 1.023 66 K CA -0.073 56.301 56.287 0.144 0.000 0.955 66 K CB 0.322 32.875 32.500 0.089 0.000 0.975 66 K HN 0.873 nan 8.250 nan 0.000 0.471 67 N N 1.356 120.128 118.700 0.119 0.000 2.696 67 N HA -0.193 4.536 4.740 -0.018 0.000 0.256 67 N C -0.683 174.879 175.510 0.087 0.000 1.031 67 N CA -0.011 53.094 53.050 0.093 0.000 0.730 67 N CB -0.649 37.876 38.487 0.063 0.000 0.894 67 N HN 0.336 nan 8.380 nan 0.000 0.544 68 I N 0.536 121.179 120.570 0.121 0.000 2.371 68 I HA 0.103 4.263 4.170 -0.018 0.000 0.290 68 I C 0.671 176.793 176.117 0.007 0.000 1.028 68 I CA -0.048 61.269 61.300 0.028 0.000 1.345 68 I CB 0.925 38.946 38.000 0.036 0.000 1.407 68 I HN 0.154 nan 8.210 nan 0.000 0.501 69 D N 5.981 126.324 120.400 -0.096 0.000 2.393 69 D HA 0.135 4.764 4.640 -0.018 0.000 0.232 69 D C 0.507 176.707 176.300 -0.168 0.000 1.192 69 D CA -0.184 53.797 54.000 -0.032 0.000 0.882 69 D CB 0.337 41.140 40.800 0.006 0.000 1.038 69 D HN 0.244 nan 8.370 nan 0.000 0.499 70 F N 2.152 122.021 119.950 -0.134 0.000 2.804 70 F HA 0.182 4.699 4.527 -0.017 0.000 0.303 70 F C 2.117 178.012 175.800 0.159 0.000 1.154 70 F CA 0.435 58.331 58.000 -0.173 0.000 1.401 70 F CB -0.189 38.681 39.000 -0.215 0.000 1.106 70 F HN 0.590 nan 8.300 nan 0.000 0.568 71 G N 0.747 109.723 108.800 0.294 0.000 2.660 71 G HA2 -0.396 3.553 3.960 -0.018 0.000 0.321 71 G HA3 -0.396 3.553 3.960 -0.018 0.000 0.321 71 G C 0.633 175.662 174.900 0.214 0.000 1.246 71 G CA 0.877 46.137 45.100 0.268 0.000 1.000 71 G HN 0.278 nan 8.290 nan 0.000 0.550 72 D N 2.602 123.113 120.400 0.185 0.000 2.388 72 D HA 0.481 5.110 4.640 -0.018 0.000 0.221 72 D C 0.875 177.258 176.300 0.139 0.000 1.133 72 D CA 1.369 55.441 54.000 0.119 0.000 0.831 72 D CB 0.212 41.047 40.800 0.057 0.000 0.962 72 D HN 1.529 nan 8.370 nan 0.000 0.502 73 G N 0.022 108.971 108.800 0.248 0.000 2.326 73 G HA2 0.436 4.385 3.960 -0.018 0.000 0.299 73 G HA3 0.436 4.385 3.960 -0.018 0.000 0.299 73 G C -1.424 173.709 174.900 0.387 0.000 1.643 73 G CA -0.445 44.799 45.100 0.240 0.000 0.916 73 G HN 0.244 nan 8.290 nan 0.000 0.700 74 A N 1.240 124.291 122.820 0.384 0.000 2.393 74 A HA 0.955 5.264 4.320 -0.018 0.000 0.306 74 A C 0.695 178.451 177.584 0.287 0.000 1.050 74 A CA 0.258 52.561 52.037 0.443 0.000 0.724 74 A CB 1.821 21.144 19.000 0.540 0.000 1.248 74 A HN 2.156 nan 8.150 nan 0.000 0.424 75 T N -2.245 112.471 114.554 0.271 0.000 3.170 75 T HA 0.482 4.821 4.350 -0.018 0.000 0.288 75 T C 0.211 175.040 174.700 0.214 0.000 0.992 75 T CA 0.407 62.625 62.100 0.197 0.000 0.909 75 T CB -0.162 68.789 68.868 0.138 0.000 1.133 75 T HN 1.006 nan 8.240 nan 0.000 0.530 76 S N 0.164 116.038 115.700 0.290 0.000 2.536 76 S HA 0.714 5.173 4.470 -0.018 0.000 0.271 76 S C -1.520 173.277 174.600 0.328 0.000 1.134 76 S CA -0.519 57.833 58.200 0.254 0.000 0.897 76 S CB 2.087 65.401 63.200 0.191 0.000 1.094 76 S HN 0.385 nan 8.310 nan 0.000 0.473 77 V N 3.545 123.585 119.914 0.209 0.000 2.769 77 V HA 0.855 4.964 4.120 -0.018 0.000 0.312 77 V C -0.854 175.234 176.094 -0.011 0.000 1.061 77 V CA -0.014 62.285 62.300 -0.001 0.000 0.931 77 V CB 2.218 34.014 31.823 -0.045 0.000 1.010 77 V HN 0.990 nan 8.190 nan 0.000 0.433 78 T N 5.491 120.017 114.554 -0.046 0.000 2.841 78 T HA 0.796 5.135 4.350 -0.018 0.000 0.285 78 T C -0.622 174.105 174.700 0.044 0.000 0.991 78 T CA -0.095 62.029 62.100 0.039 0.000 0.966 78 T CB 1.463 70.412 68.868 0.134 0.000 0.962 78 T HN 1.119 nan 8.240 nan 0.000 0.438 79 A N 2.870 125.674 122.820 -0.028 0.000 2.355 79 A HA 0.771 5.080 4.320 -0.018 0.000 0.317 79 A C -0.217 177.201 177.584 -0.277 0.000 1.094 79 A CA -0.886 51.099 52.037 -0.086 0.000 0.764 79 A CB 1.100 20.074 19.000 -0.043 0.000 1.230 79 A HN 0.785 nan 8.150 nan 0.000 0.448 80 R N 1.861 121.984 120.500 -0.628 0.000 2.205 80 R HA 0.502 4.832 4.340 -0.018 0.000 0.342 80 R C -0.681 175.529 176.300 -0.151 0.000 1.058 80 R CA -0.065 55.657 56.100 -0.630 0.000 0.904 80 R CB 0.171 29.616 30.300 -1.425 0.000 1.089 80 R HN 0.783 nan 8.270 nan 0.000 0.471 81 V N 0.463 120.372 119.914 -0.009 0.000 3.040 81 V HA 0.983 5.092 4.120 -0.018 0.000 0.312 81 V C -1.026 174.928 176.094 -0.233 0.000 1.115 81 V CA -1.026 61.269 62.300 -0.010 0.000 0.998 81 V CB 1.978 33.780 31.823 -0.035 0.000 1.042 81 V HN 0.763 nan 8.190 nan 0.000 0.433 82 A N 1.126 123.692 122.820 -0.424 0.000 2.427 82 A HA 0.933 5.242 4.320 -0.018 0.000 0.298 82 A C -0.479 176.888 177.584 -0.363 0.000 1.036 82 A CA -0.054 51.634 52.037 -0.583 0.000 0.701 82 A CB 1.858 20.145 19.000 -1.188 0.000 1.250 82 A HN 1.705 nan 8.150 nan 0.000 0.412 83 T N 0.344 114.619 114.554 -0.465 0.000 2.830 83 T HA 0.370 4.709 4.350 -0.018 0.000 0.322 83 T C -0.268 173.972 174.700 -0.768 0.000 1.501 83 T CA -0.229 61.446 62.100 -0.707 0.000 1.036 83 T CB 1.508 70.184 68.868 -0.320 0.000 1.379 83 T HN 0.609 nan 8.240 nan 0.000 0.493 84 Q N 0.875 120.063 119.800 -1.020 0.000 2.356 84 Q HA 0.325 4.654 4.340 -0.018 0.000 0.205 84 Q C -0.109 175.703 176.000 -0.315 0.000 0.901 84 Q CA 0.108 55.553 55.803 -0.596 0.000 0.938 84 Q CB 0.419 28.817 28.738 -0.568 0.000 1.081 84 Q HN 0.398 nan 8.270 nan 0.000 0.517 85 N N 0.151 118.693 118.700 -0.264 0.000 2.287 85 N HA 0.332 5.062 4.740 -0.018 0.000 0.289 85 N C -1.345 174.110 175.510 -0.091 0.000 1.066 85 N CA -0.257 52.715 53.050 -0.129 0.000 0.841 85 N CB 1.903 40.347 38.487 -0.073 0.000 1.599 85 N HN 0.006 nan 8.380 nan 0.000 0.476 86 A N 1.131 123.917 122.820 -0.055 0.000 2.565 86 A HA 0.373 4.682 4.320 -0.018 0.000 0.237 86 A C 0.577 178.164 177.584 0.005 0.000 1.053 86 A CA 0.832 52.858 52.037 -0.019 0.000 0.755 86 A CB 0.149 19.152 19.000 0.004 0.000 0.980 86 A HN 0.609 nan 8.150 nan 0.000 0.506 87 T N -0.152 114.414 114.554 0.020 0.000 2.711 87 T HA 0.704 5.044 4.350 -0.018 0.000 0.302 87 T C -0.514 174.191 174.700 0.009 0.000 1.373 87 T CA 0.177 62.294 62.100 0.028 0.000 1.000 87 T CB 1.362 70.248 68.868 0.030 0.000 1.483 87 T HN 1.546 nan 8.240 nan 0.000 0.499 88 T N 0.242 114.780 114.554 -0.025 0.000 2.893 88 T HA 0.792 5.131 4.350 -0.018 0.000 0.291 88 T C -0.861 173.770 174.700 -0.116 0.000 1.028 88 T CA -0.738 61.268 62.100 -0.156 0.000 0.995 88 T CB 0.956 69.657 68.868 -0.278 0.000 1.051 88 T HN 0.529 nan 8.240 nan 0.000 0.470 89 I N 2.182 122.635 120.570 -0.195 0.000 2.410 89 I HA 0.303 4.462 4.170 -0.018 0.000 0.286 89 I C 0.240 176.180 176.117 -0.295 0.000 1.009 89 I CA -0.784 60.359 61.300 -0.262 0.000 1.111 89 I CB 1.875 39.746 38.000 -0.214 0.000 1.262 89 I HN 0.589 nan 8.210 nan 0.000 0.443 90 Q N 4.389 124.012 119.800 -0.296 0.000 2.293 90 Q HA 0.461 4.790 4.340 -0.018 0.000 0.251 90 Q C -0.855 175.021 176.000 -0.206 0.000 0.930 90 Q CA -0.519 55.154 55.803 -0.217 0.000 0.893 90 Q CB 2.506 31.144 28.738 -0.167 0.000 1.215 90 Q HN 0.424 nan 8.270 nan 0.000 0.425 91 V N 4.046 123.890 119.914 -0.116 0.000 2.334 91 V HA 0.406 4.516 4.120 -0.018 0.000 0.281 91 V C -0.070 176.007 176.094 -0.029 0.000 1.016 91 V CA -0.541 61.729 62.300 -0.050 0.000 0.832 91 V CB 1.029 32.891 31.823 0.065 0.000 0.999 91 V HN 0.656 nan 8.190 nan 0.000 0.439 92 R N 3.747 124.229 120.500 -0.030 0.000 2.803 92 R HA 0.605 4.934 4.340 -0.018 0.000 0.276 92 R C -1.067 175.222 176.300 -0.019 0.000 0.978 92 R CA -0.984 55.097 56.100 -0.031 0.000 0.939 92 R CB 2.630 32.908 30.300 -0.037 0.000 1.179 92 R HN 0.510 nan 8.270 nan 0.000 0.472 93 L N 1.879 123.077 121.223 -0.043 0.000 2.281 93 L HA 0.158 4.487 4.340 -0.018 0.000 0.285 93 L C 1.143 178.002 176.870 -0.019 0.000 1.074 93 L CA 0.949 55.760 54.840 -0.049 0.000 0.817 93 L CB 1.040 43.053 42.059 -0.076 0.000 1.168 93 L HN 1.069 nan 8.230 nan 0.000 0.434 94 G N 3.272 112.075 108.800 0.006 0.000 3.444 94 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.222 94 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.222 94 G C 0.157 175.067 174.900 0.017 0.000 1.358 94 G CA 0.364 45.472 45.100 0.012 0.000 0.880 94 G HN 0.916 nan 8.290 nan 0.000 0.555 95 S N -0.194 115.509 115.700 0.004 0.000 2.596 95 S HA 0.728 5.187 4.470 -0.018 0.000 0.270 95 S C -2.312 172.283 174.600 -0.010 0.000 1.155 95 S CA -0.145 58.055 58.200 0.000 0.000 0.827 95 S CB 2.113 65.308 63.200 -0.008 0.000 1.130 95 S HN 0.063 nan 8.310 nan 0.000 0.467 96 P HA 0.029 nan 4.420 nan 0.000 0.222 96 P C 0.886 178.168 177.300 -0.029 0.000 1.142 96 P CA 1.016 64.101 63.100 -0.024 0.000 0.788 96 P CB -0.037 31.650 31.700 -0.021 0.000 0.767 97 S N -1.494 114.189 115.700 -0.028 0.000 2.575 97 S HA 0.234 4.693 4.470 -0.018 0.000 0.215 97 S C 1.239 175.825 174.600 -0.024 0.000 0.966 97 S CA 0.021 58.205 58.200 -0.027 0.000 0.911 97 S CB -0.305 62.878 63.200 -0.028 0.000 0.780 97 S HN 0.214 nan 8.310 nan 0.000 0.514 98 G N 1.018 109.804 108.800 -0.024 0.000 2.535 98 G HA2 0.327 4.276 3.960 -0.018 0.000 0.282 98 G HA3 0.327 4.276 3.960 -0.018 0.000 0.282 98 G C -0.293 174.589 174.900 -0.029 0.000 1.350 98 G CA -0.456 44.629 45.100 -0.025 0.000 1.039 98 G HN 0.230 nan 8.290 nan 0.000 0.509 99 T N 0.334 114.868 114.554 -0.033 0.000 2.905 99 T HA 0.061 4.400 4.350 -0.018 0.000 0.299 99 T C 0.273 174.951 174.700 -0.038 0.000 1.024 99 T CA 0.123 62.201 62.100 -0.035 0.000 1.151 99 T CB 0.670 69.512 68.868 -0.044 0.000 0.987 99 T HN 0.369 nan 8.240 nan 0.000 0.535 100 L N 5.650 126.855 121.223 -0.030 0.000 2.342 100 L HA 0.277 4.606 4.340 -0.018 0.000 0.285 100 L C 0.778 177.633 176.870 -0.025 0.000 1.095 100 L CA 0.142 54.964 54.840 -0.029 0.000 0.843 100 L CB -0.260 41.786 42.059 -0.021 0.000 1.201 100 L HN 0.678 nan 8.230 nan 0.000 0.445 101 L N 4.699 125.905 121.223 -0.028 0.000 2.179 101 L HA 0.368 4.697 4.340 -0.018 0.000 0.208 101 L C 1.186 178.066 176.870 0.015 0.000 1.096 101 L CA 0.632 55.460 54.840 -0.020 0.000 0.779 101 L CB -0.656 41.377 42.059 -0.045 0.000 0.922 101 L HN 0.808 nan 8.230 nan 0.000 0.443 102 G N -1.556 107.253 108.800 0.015 0.000 2.451 102 G HA2 0.428 4.377 3.960 -0.018 0.000 0.292 102 G HA3 0.428 4.377 3.960 -0.018 0.000 0.292 102 G C -1.486 173.398 174.900 -0.027 0.000 1.427 102 G CA -0.467 44.648 45.100 0.025 0.000 0.792 102 G HN -0.264 nan 8.290 nan 0.000 0.498 103 T N 0.878 115.403 114.554 -0.048 0.000 2.841 103 T HA 0.522 4.861 4.350 -0.018 0.000 0.285 103 T C -0.042 174.498 174.700 -0.266 0.000 0.991 103 T CA -0.206 61.758 62.100 -0.228 0.000 0.966 103 T CB 1.131 69.785 68.868 -0.356 0.000 0.962 103 T HN 0.466 nan 8.240 nan 0.000 0.438 104 I N 3.426 123.833 120.570 -0.272 0.000 2.352 104 I HA 0.229 4.389 4.170 -0.018 0.000 0.290 104 I C -0.579 175.349 176.117 -0.315 0.000 1.036 104 I CA -0.583 60.612 61.300 -0.175 0.000 1.336 104 I CB 0.395 38.330 38.000 -0.108 0.000 1.407 104 I HN 0.620 nan 8.210 nan 0.000 0.497 105 Y N 5.916 126.213 120.300 -0.005 0.000 2.650 105 Y HA 0.242 4.782 4.550 -0.016 0.000 0.343 105 Y C 0.258 176.151 175.900 -0.012 0.000 1.078 105 Y CA -0.511 57.585 58.100 -0.007 0.000 1.356 105 Y CB 0.469 38.926 38.460 -0.006 0.000 1.204 105 Y HN 0.262 nan 8.280 nan 0.000 0.508 106 V N 3.888 123.828 119.914 0.042 0.000 2.439 106 V HA 0.203 4.313 4.120 -0.018 0.000 0.271 106 V C 1.006 177.109 176.094 0.015 0.000 1.040 106 V CA -0.454 61.855 62.300 0.015 0.000 1.002 106 V CB 0.276 32.093 31.823 -0.010 0.000 1.000 106 V HN 0.893 nan 8.190 nan 0.000 0.477 107 G N 3.495 112.296 108.800 0.002 0.000 2.527 107 G HA2 0.284 4.234 3.960 -0.018 0.000 0.248 107 G HA3 0.284 4.234 3.960 -0.018 0.000 0.248 107 G C 0.303 175.162 174.900 -0.068 0.000 1.231 107 G CA -0.209 44.878 45.100 -0.021 0.000 0.838 107 G HN 0.744 nan 8.290 nan 0.000 0.570 108 S N -0.716 114.933 115.700 -0.085 0.000 2.546 108 S HA 0.155 4.614 4.470 -0.018 0.000 0.290 108 S C 1.662 176.180 174.600 -0.136 0.000 1.290 108 S CA 0.424 58.541 58.200 -0.137 0.000 1.069 108 S CB 0.405 63.527 63.200 -0.129 0.000 0.846 108 S HN 0.917 nan 8.310 nan 0.000 0.495 109 T N 1.624 116.067 114.554 -0.186 0.000 3.069 109 T HA 0.427 4.767 4.350 -0.018 0.000 0.252 109 T C 1.418 176.023 174.700 -0.158 0.000 1.053 109 T CA 0.476 62.481 62.100 -0.158 0.000 0.964 109 T CB 0.014 68.772 68.868 -0.182 0.000 1.005 109 T HN 1.480 nan 8.240 nan 0.000 0.532 110 G N 0.336 109.022 108.800 -0.190 0.000 2.217 110 G HA2 -0.167 3.783 3.960 -0.018 0.000 0.246 110 G HA3 -0.167 3.783 3.960 -0.018 0.000 0.246 110 G C 0.123 174.903 174.900 -0.200 0.000 0.990 110 G CA 0.161 45.163 45.100 -0.165 0.000 0.627 110 G HN 1.258 nan 8.290 nan 0.000 0.522 111 S N -1.840 113.697 115.700 -0.272 0.000 2.556 111 S HA 0.593 5.052 4.470 -0.018 0.000 0.280 111 S C 0.160 174.549 174.600 -0.352 0.000 1.141 111 S CA -0.105 57.941 58.200 -0.257 0.000 0.883 111 S CB 0.331 63.460 63.200 -0.117 0.000 1.103 111 S HN 0.500 nan 8.310 nan 0.000 0.453 112 F N 1.734 121.575 119.950 -0.182 0.000 2.641 112 F HA 0.127 4.644 4.527 -0.017 0.000 0.298 112 F C 1.688 177.347 175.800 -0.234 0.000 1.146 112 F CA 0.710 58.568 58.000 -0.236 0.000 1.464 112 F CB 0.205 39.064 39.000 -0.234 0.000 1.101 112 F HN 0.561 nan 8.300 nan 0.000 0.585 113 D N -1.588 118.808 120.400 -0.006 0.000 2.398 113 D HA 0.063 4.692 4.640 -0.018 0.000 0.210 113 D C 0.292 176.634 176.300 0.070 0.000 1.094 113 D CA 0.455 54.507 54.000 0.086 0.000 0.839 113 D CB 0.260 41.127 40.800 0.113 0.000 0.963 113 D HN 0.036 nan 8.370 nan 0.000 0.506 114 T N 1.158 115.650 114.554 -0.104 0.000 2.753 114 T HA 0.291 4.631 4.350 -0.018 0.000 0.297 114 T C -0.474 174.127 174.700 -0.164 0.000 0.981 114 T CA -0.342 61.727 62.100 -0.053 0.000 0.956 114 T CB 0.537 69.364 68.868 -0.069 0.000 0.936 114 T HN -0.112 nan 8.240 nan 0.000 0.463 115 Y N 2.626 122.911 120.300 -0.025 0.000 2.361 115 Y HA 0.662 5.202 4.550 -0.016 0.000 0.332 115 Y C 0.764 176.626 175.900 -0.063 0.000 1.101 115 Y CA -0.910 57.158 58.100 -0.054 0.000 1.137 115 Y CB 1.103 39.528 38.460 -0.059 0.000 1.207 115 Y HN 0.241 nan 8.280 nan 0.000 0.463 116 R N 1.346 121.871 120.500 0.042 0.000 2.698 116 R HA 0.291 4.621 4.340 -0.018 0.000 0.275 116 R C -1.801 174.475 176.300 -0.039 0.000 1.001 116 R CA -1.193 54.909 56.100 0.003 0.000 0.896 116 R CB 1.700 31.988 30.300 -0.020 0.000 1.218 116 R HN 0.649 nan 8.270 nan 0.000 0.462 117 D N 1.434 121.816 120.400 -0.030 0.000 2.317 117 D HA 0.312 4.941 4.640 -0.018 0.000 0.252 117 D C -0.245 176.043 176.300 -0.019 0.000 1.174 117 D CA -0.032 53.935 54.000 -0.055 0.000 0.866 117 D CB 1.342 42.159 40.800 0.027 0.000 1.127 117 D HN 0.023 nan 8.370 nan 0.000 0.467 118 V N 1.597 121.491 119.914 -0.034 0.000 2.604 118 V HA 0.562 4.672 4.120 -0.018 0.000 0.305 118 V C 0.180 176.280 176.094 0.010 0.000 1.043 118 V CA -0.654 61.643 62.300 -0.005 0.000 0.888 118 V CB 2.150 33.966 31.823 -0.012 0.000 0.995 118 V HN 0.431 nan 8.190 nan 0.000 0.429 119 S N 1.673 117.394 115.700 0.034 0.000 2.599 119 S HA 0.967 5.427 4.470 -0.018 0.000 0.294 119 S C -0.444 174.194 174.600 0.063 0.000 1.094 119 S CA -0.299 57.931 58.200 0.049 0.000 0.931 119 S CB 2.041 65.280 63.200 0.065 0.000 1.093 119 S HN 1.264 nan 8.310 nan 0.000 0.488 120 A N 1.251 124.115 122.820 0.074 0.000 2.594 120 A HA 0.756 5.065 4.320 -0.018 0.000 0.295 120 A C -0.235 177.414 177.584 0.109 0.000 1.071 120 A CA -0.740 51.353 52.037 0.092 0.000 0.685 120 A CB 0.996 20.039 19.000 0.072 0.000 1.285 120 A HN 0.795 nan 8.150 nan 0.000 0.405 121 T N -0.163 114.457 114.554 0.110 0.000 2.904 121 T HA 0.652 4.991 4.350 -0.018 0.000 0.290 121 T C 0.182 174.954 174.700 0.122 0.000 1.018 121 T CA 0.047 62.218 62.100 0.117 0.000 1.075 121 T CB 0.024 68.950 68.868 0.097 0.000 0.986 121 T HN 1.430 nan 8.240 nan 0.000 0.523 122 I N -0.796 119.858 120.570 0.140 0.000 3.002 122 I HA 0.651 4.811 4.170 -0.018 0.000 0.310 122 I C -0.133 176.030 176.117 0.076 0.000 1.087 122 I CA -1.303 60.066 61.300 0.114 0.000 1.017 122 I CB 2.095 40.194 38.000 0.165 0.000 1.226 122 I HN 0.553 nan 8.210 nan 0.000 0.443 123 S N 2.669 118.389 115.700 0.034 0.000 2.558 123 S HA -0.035 4.425 4.470 -0.018 0.000 0.288 123 S C 0.295 174.893 174.600 -0.003 0.000 1.318 123 S CA -0.291 57.915 58.200 0.010 0.000 1.056 123 S CB -0.192 62.998 63.200 -0.017 0.000 0.853 123 S HN 0.777 nan 8.310 nan 0.000 0.505 124 N N 2.052 120.759 118.700 0.011 0.000 2.365 124 N HA -0.055 4.675 4.740 -0.018 0.000 0.265 124 N C -0.923 174.558 175.510 -0.049 0.000 1.288 124 N CA 0.583 53.642 53.050 0.016 0.000 0.869 124 N CB 0.277 38.783 38.487 0.032 0.000 1.071 124 N HN 0.443 nan 8.380 nan 0.000 0.480 125 T N 2.223 116.724 114.554 -0.089 0.000 2.824 125 T HA 0.676 5.015 4.350 -0.018 0.000 0.282 125 T C -0.587 174.038 174.700 -0.125 0.000 0.993 125 T CA -0.606 61.322 62.100 -0.287 0.000 0.967 125 T CB 1.651 70.058 68.868 -0.769 0.000 0.960 125 T HN 0.650 nan 8.240 nan 0.000 0.441 126 A N 1.849 124.616 122.820 -0.088 0.000 2.527 126 A HA 1.027 5.337 4.320 -0.018 0.000 0.293 126 A C 0.415 178.037 177.584 0.063 0.000 1.117 126 A CA -0.093 51.988 52.037 0.072 0.000 0.723 126 A CB 1.171 20.210 19.000 0.065 0.000 1.313 126 A HN 1.672 nan 8.150 nan 0.000 0.411 127 G N -1.246 107.630 108.800 0.126 0.000 2.750 127 G HA2 0.151 4.101 3.960 -0.018 0.000 0.228 127 G HA3 0.151 4.101 3.960 -0.018 0.000 0.228 127 G C -0.294 174.687 174.900 0.136 0.000 1.367 127 G CA -0.323 44.838 45.100 0.101 0.000 0.871 127 G HN 1.775 nan 8.290 nan 0.000 0.560 128 V N 2.242 122.213 119.914 0.095 0.000 2.432 128 V HA 0.591 4.700 4.120 -0.018 0.000 0.271 128 V C 0.290 176.438 176.094 0.090 0.000 1.046 128 V CA -0.007 62.355 62.300 0.104 0.000 0.945 128 V CB 1.243 33.107 31.823 0.068 0.000 0.992 128 V HN 0.708 nan 8.190 nan 0.000 0.471 129 K N 2.485 122.967 120.400 0.138 0.000 2.477 129 K HA 0.486 4.795 4.320 -0.018 0.000 0.255 129 K C -1.430 175.250 176.600 0.133 0.000 0.952 129 K CA -0.877 55.458 56.287 0.079 0.000 0.826 129 K CB 2.374 34.838 32.500 -0.060 0.000 1.331 129 K HN 0.497 nan 8.250 nan 0.000 0.437 130 D N 1.861 122.317 120.400 0.094 0.000 2.280 130 D HA 0.304 4.934 4.640 -0.018 0.000 0.243 130 D C 0.037 176.429 176.300 0.154 0.000 1.129 130 D CA -0.205 53.876 54.000 0.136 0.000 0.848 130 D CB 0.991 41.847 40.800 0.093 0.000 1.107 130 D HN 0.187 nan 8.370 nan 0.000 0.471 131 I N 2.366 123.100 120.570 0.274 0.000 2.441 131 I HA 0.301 4.460 4.170 -0.018 0.000 0.295 131 I C -0.131 176.188 176.117 0.336 0.000 0.994 131 I CA -0.796 60.687 61.300 0.305 0.000 1.144 131 I CB 1.827 40.123 38.000 0.493 0.000 1.314 131 I HN 0.009 nan 8.210 nan 0.000 0.445 132 V N 6.978 127.006 119.914 0.191 0.000 2.540 132 V HA 0.472 4.581 4.120 -0.018 0.000 0.302 132 V C -0.087 176.009 176.094 0.003 0.000 1.035 132 V CA -0.698 61.678 62.300 0.127 0.000 0.873 132 V CB 2.219 34.071 31.823 0.049 0.000 0.992 132 V HN 0.414 nan 8.190 nan 0.000 0.428 133 L N 4.888 126.081 121.223 -0.050 0.000 2.282 133 L HA 0.679 5.009 4.340 -0.018 0.000 0.288 133 L C -0.663 175.871 176.870 -0.561 0.000 1.033 133 L CA -0.751 53.862 54.840 -0.379 0.000 0.807 133 L CB 1.808 43.570 42.059 -0.496 0.000 1.209 133 L HN 0.360 nan 8.230 nan 0.000 0.423 134 V N 3.377 122.937 119.914 -0.589 0.000 2.409 134 V HA 0.432 4.542 4.120 -0.018 0.000 0.291 134 V C -0.404 175.380 176.094 -0.517 0.000 1.020 134 V CA -0.442 61.609 62.300 -0.415 0.000 0.848 134 V CB 1.415 33.139 31.823 -0.164 0.000 0.990 134 V HN 0.365 nan 8.190 nan 0.000 0.430 135 F N 2.250 122.225 119.950 0.043 0.000 2.422 135 F HA 0.430 4.945 4.527 -0.020 0.000 0.333 135 F C 1.344 177.149 175.800 0.007 0.000 1.095 135 F CA -0.471 57.537 58.000 0.014 0.000 1.038 135 F CB 2.051 41.067 39.000 0.026 0.000 1.156 135 F HN 0.531 nan 8.300 nan 0.000 0.483 136 S N -0.093 115.694 115.700 0.145 0.000 2.540 136 S HA 0.633 5.092 4.470 -0.018 0.000 0.218 136 S C 0.479 175.114 174.600 0.059 0.000 0.977 136 S CA 0.185 58.431 58.200 0.076 0.000 0.918 136 S CB 0.003 63.223 63.200 0.033 0.000 0.806 136 S HN 1.019 nan 8.310 nan 0.000 0.496 137 G N 0.722 109.563 108.800 0.068 0.000 2.342 137 G HA2 0.497 4.446 3.960 -0.018 0.000 0.297 137 G HA3 0.497 4.446 3.960 -0.018 0.000 0.297 137 G C -3.625 171.271 174.900 -0.007 0.000 1.313 137 G CA -1.049 44.056 45.100 0.007 0.000 0.830 137 G HN -0.003 nan 8.290 nan 0.000 0.506 138 P HA 0.409 nan 4.420 nan 0.000 0.264 138 P C -0.556 176.829 177.300 0.141 0.000 1.193 138 P CA 0.060 63.168 63.100 0.014 0.000 0.763 138 P CB 1.421 33.182 31.700 0.102 0.000 0.810 139 V N 3.702 123.667 119.914 0.086 0.000 3.036 139 V HA 0.356 4.465 4.120 -0.018 0.000 0.288 139 V C -1.720 174.397 176.094 0.039 0.000 1.407 139 V CA -0.699 61.662 62.300 0.102 0.000 0.983 139 V CB 2.368 34.218 31.823 0.045 0.000 1.128 139 V HN 0.313 nan 8.190 nan 0.000 0.439 140 N N 3.370 122.141 118.700 0.118 0.000 2.399 140 N HA 0.773 5.502 4.740 -0.018 0.000 0.295 140 N C -1.066 174.560 175.510 0.193 0.000 1.048 140 N CA -0.276 52.877 53.050 0.171 0.000 0.886 140 N CB 2.071 40.738 38.487 0.299 0.000 1.185 140 N HN 0.531 nan 8.380 nan 0.000 0.487 141 V N 1.277 121.327 119.914 0.227 0.000 2.525 141 V HA 0.201 4.310 4.120 -0.018 0.000 0.299 141 V C 0.599 176.792 176.094 0.165 0.000 1.034 141 V CA -0.718 61.703 62.300 0.202 0.000 0.863 141 V CB 1.853 33.781 31.823 0.175 0.000 0.999 141 V HN 0.588 nan 8.190 nan 0.000 0.423 142 D N 3.919 124.354 120.400 0.059 0.000 2.214 142 D HA 0.087 4.716 4.640 -0.018 0.000 0.217 142 D C 0.251 176.594 176.300 0.072 0.000 0.973 142 D CA 1.193 55.131 54.000 -0.104 0.000 0.880 142 D CB 0.579 41.104 40.800 -0.459 0.000 1.031 142 D HN 0.617 nan 8.370 nan 0.000 0.468 143 W N -0.304 121.049 121.300 0.088 0.000 3.005 143 W HA 0.463 5.110 4.660 -0.021 0.000 0.343 143 W C -1.596 175.009 176.519 0.142 0.000 1.243 143 W CA -1.148 56.233 57.345 0.060 0.000 1.186 143 W CB 0.021 29.439 29.460 -0.070 0.000 1.453 143 W HN -0.100 nan 8.180 nan 0.000 0.575 144 F N 0.266 120.402 119.950 0.309 0.000 2.626 144 F HA 0.885 5.401 4.527 -0.019 0.000 0.311 144 F C -1.790 174.012 175.800 0.003 0.000 1.088 144 F CA -1.603 56.457 58.000 0.100 0.000 0.949 144 F CB 1.289 40.176 39.000 -0.189 0.000 1.322 144 F HN 0.394 nan 8.300 nan 0.000 0.461 145 V N 1.683 121.514 119.914 -0.139 0.000 3.147 145 V HA 0.677 4.787 4.120 -0.018 0.000 0.299 145 V C -1.964 173.888 176.094 -0.403 0.000 1.302 145 V CA -1.009 61.129 62.300 -0.271 0.000 1.015 145 V CB 2.360 34.127 31.823 -0.094 0.000 1.086 145 V HN 0.774 nan 8.190 nan 0.000 0.437 146 F N 2.022 121.937 119.950 -0.059 0.000 2.556 146 F HA 0.848 5.363 4.527 -0.020 0.000 0.327 146 F C 0.465 176.373 175.800 0.180 0.000 1.059 146 F CA -0.458 57.553 58.000 0.019 0.000 0.953 146 F CB 2.501 41.409 39.000 -0.154 0.000 1.227 146 F HN 0.424 nan 8.300 nan 0.000 0.478 147 S N 0.564 116.550 115.700 0.477 0.000 2.549 147 S HA 0.553 5.012 4.470 -0.018 0.000 0.280 147 S C -0.925 173.931 174.600 0.427 0.000 1.109 147 S CA -0.893 57.569 58.200 0.437 0.000 0.905 147 S CB 2.352 65.700 63.200 0.247 0.000 1.081 147 S HN 0.500 nan 8.310 nan 0.000 0.477 148 K N 0.000 120.576 120.400 0.294 0.000 2.780 148 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 148 K CA 0.000 56.397 56.287 0.184 0.000 0.838 148 K CB 0.000 32.535 32.500 0.059 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543