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 3odi_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 3.659 123.591 119.914 0.031 0.000 2.572 2 V HA 0.212 4.332 4.120 0.000 0.000 0.291 2 V C 0.293 176.413 176.094 0.044 0.000 1.039 2 V CA -0.585 61.736 62.300 0.036 0.000 1.055 2 V CB 0.570 32.410 31.823 0.029 0.000 0.969 2 V HN 0.764 nan 8.190 nan 0.000 0.482 3 N N 5.971 124.704 118.700 0.055 0.000 2.411 3 N HA 0.144 4.884 4.740 0.000 0.000 0.261 3 N C -2.302 173.232 175.510 0.041 0.000 1.248 3 N CA -0.862 52.224 53.050 0.059 0.000 0.885 3 N CB 0.392 38.929 38.487 0.084 0.000 1.062 3 N HN 0.464 nan 8.380 nan 0.000 0.471 4 P HA 0.198 nan 4.420 nan 0.000 0.274 4 P C -0.571 176.753 177.300 0.040 0.000 1.231 4 P CA -0.139 62.988 63.100 0.045 0.000 0.790 4 P CB 0.676 32.412 31.700 0.059 0.000 0.951 5 T N 0.982 115.572 114.554 0.059 0.000 2.812 5 T HA 0.507 4.858 4.350 0.000 0.000 0.282 5 T C -0.287 174.492 174.700 0.131 0.000 0.990 5 T CA -0.475 61.668 62.100 0.072 0.000 0.960 5 T CB 0.807 69.706 68.868 0.052 0.000 0.948 5 T HN 0.304 nan 8.240 nan 0.000 0.438 6 V N 1.231 121.249 119.914 0.174 0.000 2.960 6 V HA 0.982 5.102 4.120 0.000 0.000 0.315 6 V C -0.966 175.289 176.094 0.268 0.000 1.087 6 V CA -1.442 60.986 62.300 0.213 0.000 0.982 6 V CB 1.584 33.528 31.823 0.202 0.000 1.039 6 V HN 0.798 nan 8.190 nan 0.000 0.437 7 F N 0.902 120.961 119.950 0.181 0.000 2.563 7 F HA 0.915 5.442 4.527 0.000 0.000 0.316 7 F C -1.660 174.412 175.800 0.453 0.000 1.076 7 F CA -1.364 56.730 58.000 0.158 0.000 0.921 7 F CB 1.822 40.876 39.000 0.090 0.000 1.209 7 F HN 0.416 nan 8.300 nan 0.000 0.462 8 F N 1.827 121.942 119.950 0.276 0.000 2.482 8 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 8 F C -0.413 175.578 175.800 0.319 0.000 1.115 8 F CA -1.470 56.678 58.000 0.247 0.000 0.955 8 F CB 1.612 40.841 39.000 0.382 0.000 1.136 8 F HN 0.486 nan 8.300 nan 0.000 0.452 9 D N 4.207 124.890 120.400 0.471 0.000 2.396 9 D HA 0.267 4.907 4.640 0.000 0.000 0.225 9 D C 0.079 176.515 176.300 0.227 0.000 1.121 9 D CA -0.096 54.099 54.000 0.324 0.000 0.853 9 D CB 1.253 42.229 40.800 0.295 0.000 1.043 9 D HN 0.059 nan 8.370 nan 0.000 0.500 10 I N 1.768 122.460 120.570 0.204 0.000 2.396 10 I HA 0.472 4.642 4.170 0.000 0.000 0.292 10 I C 0.606 176.778 176.117 0.092 0.000 0.999 10 I CA -0.951 60.447 61.300 0.163 0.000 1.310 10 I CB 0.828 38.919 38.000 0.153 0.000 1.404 10 I HN 0.235 nan 8.210 nan 0.000 0.496 11 A N 6.206 129.064 122.820 0.064 0.000 2.401 11 A HA 0.763 5.083 4.320 0.000 0.000 0.310 11 A C -1.030 176.528 177.584 -0.043 0.000 1.075 11 A CA -0.523 51.523 52.037 0.016 0.000 0.746 11 A CB 1.684 20.697 19.000 0.021 0.000 1.277 11 A HN 0.373 nan 8.150 nan 0.000 0.425 12 V N 2.563 122.418 119.914 -0.098 0.000 2.357 12 V HA 0.327 4.447 4.120 0.000 0.000 0.284 12 V C -0.384 175.622 176.094 -0.146 0.000 1.018 12 V CA -0.270 61.898 62.300 -0.220 0.000 0.841 12 V CB 0.901 32.489 31.823 -0.392 0.000 0.991 12 V HN 0.994 nan 8.190 nan 0.000 0.437 13 D N 4.706 125.032 120.400 -0.125 0.000 2.701 13 D HA -0.212 4.428 4.640 0.000 0.000 0.235 13 D C 1.385 177.661 176.300 -0.040 0.000 1.155 13 D CA 1.759 55.717 54.000 -0.070 0.000 0.649 13 D CB -0.951 39.810 40.800 -0.064 0.000 1.050 13 D HN 1.336 nan 8.370 nan 0.000 0.425 14 G N -0.888 107.893 108.800 -0.032 0.000 2.234 14 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 14 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 14 G C 0.036 174.931 174.900 -0.008 0.000 0.987 14 G CA 0.381 45.473 45.100 -0.014 0.000 0.625 14 G HN 0.401 nan 8.290 nan 0.000 0.532 15 E N 1.601 121.791 120.200 -0.017 0.000 2.200 15 E HA 0.399 4.749 4.350 0.000 0.000 0.283 15 E C -2.498 174.102 176.600 0.001 0.000 1.015 15 E CA -2.060 54.336 56.400 -0.006 0.000 0.819 15 E CB 1.236 30.932 29.700 -0.006 0.000 1.081 15 E HN 0.161 nan 8.360 nan 0.000 0.397 16 P HA -0.026 nan 4.420 nan 0.000 0.267 16 P C 0.299 177.617 177.300 0.030 0.000 1.209 16 P CA 0.019 63.136 63.100 0.028 0.000 0.763 16 P CB 0.549 32.267 31.700 0.030 0.000 0.816 17 L N 3.544 124.790 121.223 0.038 0.000 2.349 17 L HA 0.539 4.879 4.340 0.000 0.000 0.200 17 L C 0.874 177.775 176.870 0.051 0.000 1.064 17 L CA 1.690 56.559 54.840 0.047 0.000 0.821 17 L CB -0.432 41.656 42.059 0.048 0.000 1.027 17 L HN 0.612 nan 8.230 nan 0.000 0.476 18 G N -0.806 108.030 108.800 0.060 0.000 2.324 18 G HA2 0.201 4.161 3.960 0.000 0.000 0.293 18 G HA3 0.201 4.161 3.960 0.000 0.000 0.293 18 G C -1.603 173.344 174.900 0.080 0.000 1.297 18 G CA -0.750 44.383 45.100 0.054 0.000 0.853 18 G HN 0.171 nan 8.290 nan 0.000 0.535 19 R N -0.366 120.169 120.500 0.059 0.000 2.346 19 R HA 0.685 5.025 4.340 0.000 0.000 0.311 19 R C -0.905 175.412 176.300 0.028 0.000 0.983 19 R CA -0.497 55.654 56.100 0.085 0.000 0.880 19 R CB 1.588 31.912 30.300 0.040 0.000 1.100 19 R HN 0.409 nan 8.270 nan 0.000 0.453 20 V N 3.871 123.806 119.914 0.036 0.000 2.448 20 V HA 0.378 4.498 4.120 0.000 0.000 0.295 20 V C -0.261 175.584 176.094 -0.415 0.000 1.025 20 V CA -0.675 61.498 62.300 -0.211 0.000 0.859 20 V CB 1.517 33.201 31.823 -0.233 0.000 0.988 20 V HN 0.956 nan 8.190 nan 0.000 0.431 21 S N 4.347 119.734 115.700 -0.522 0.000 2.578 21 S HA 0.882 5.352 4.470 0.000 0.000 0.301 21 S C -1.136 173.009 174.600 -0.758 0.000 1.091 21 S CA -0.559 57.357 58.200 -0.473 0.000 1.032 21 S CB 1.576 64.692 63.200 -0.140 0.000 1.064 21 S HN 0.335 nan 8.310 nan 0.000 0.508 22 F N 0.402 120.266 119.950 -0.143 0.000 2.540 22 F HA 0.510 5.037 4.527 0.000 0.000 0.317 22 F C 0.218 175.882 175.800 -0.227 0.000 1.104 22 F CA -0.833 57.019 58.000 -0.247 0.000 0.913 22 F CB 1.843 40.619 39.000 -0.372 0.000 1.170 22 F HN 0.772 nan 8.300 nan 0.000 0.450 23 E N 3.666 123.786 120.200 -0.134 0.000 2.227 23 E HA 0.485 4.835 4.350 0.000 0.000 0.282 23 E C -1.460 174.840 176.600 -0.501 0.000 1.015 23 E CA -0.464 55.795 56.400 -0.236 0.000 0.823 23 E CB 0.843 30.411 29.700 -0.219 0.000 1.081 23 E HN 0.634 nan 8.360 nan 0.000 0.396 24 L N 4.991 126.021 121.223 -0.322 0.000 2.272 24 L HA 0.315 4.655 4.340 0.000 0.000 0.289 24 L C -0.496 176.252 176.870 -0.204 0.000 1.032 24 L CA -0.916 53.737 54.840 -0.311 0.000 0.810 24 L CB 0.660 42.705 42.059 -0.023 0.000 1.205 24 L HN 0.641 nan 8.230 nan 0.000 0.422 25 F N 2.375 122.330 119.950 0.008 0.000 2.662 25 F HA 0.165 4.692 4.527 0.000 0.000 0.365 25 F C 1.481 177.304 175.800 0.038 0.000 1.222 25 F CA -0.432 57.573 58.000 0.009 0.000 1.315 25 F CB -0.397 38.591 39.000 -0.020 0.000 1.711 25 F HN 0.600 nan 8.300 nan 0.000 0.651 26 A N 0.612 123.537 122.820 0.175 0.000 2.121 26 A HA -0.180 4.140 4.320 0.000 0.000 0.218 26 A C 1.990 179.635 177.584 0.102 0.000 1.154 26 A CA 1.505 53.614 52.037 0.120 0.000 0.679 26 A CB -0.500 18.551 19.000 0.085 0.000 0.795 26 A HN 0.542 nan 8.150 nan 0.000 0.458 27 D N -1.070 119.399 120.400 0.115 0.000 2.363 27 D HA -0.047 4.593 4.640 0.000 0.000 0.226 27 D C 1.238 177.570 176.300 0.053 0.000 1.020 27 D CA 0.672 54.715 54.000 0.072 0.000 0.892 27 D CB 0.058 40.896 40.800 0.063 0.000 0.900 27 D HN 0.331 nan 8.370 nan 0.000 0.531 28 K N -0.083 120.365 120.400 0.079 0.000 2.424 28 K HA 0.146 4.466 4.320 0.000 0.000 0.200 28 K C 0.663 177.295 176.600 0.053 0.000 1.279 28 K CA 0.607 56.922 56.287 0.047 0.000 0.918 28 K CB 1.576 34.092 32.500 0.026 0.000 1.287 28 K HN 0.166 nan 8.250 nan 0.000 0.502 29 V N 0.709 120.679 119.914 0.094 0.000 2.384 29 V HA 0.280 4.400 4.120 0.000 0.000 0.257 29 V C -2.223 173.919 176.094 0.080 0.000 0.969 29 V CA -1.447 60.900 62.300 0.077 0.000 0.910 29 V CB 1.270 33.154 31.823 0.102 0.000 1.150 29 V HN -0.134 nan 8.190 nan 0.000 0.481 30 P HA -0.179 nan 4.420 nan 0.000 0.216 30 P C 1.502 178.819 177.300 0.028 0.000 1.150 30 P CA 1.528 64.654 63.100 0.044 0.000 0.837 30 P CB 0.620 32.334 31.700 0.023 0.000 0.786 31 K N -0.417 119.975 120.400 -0.015 0.000 2.025 31 K HA -0.085 4.235 4.320 0.000 0.000 0.207 31 K C 2.074 178.663 176.600 -0.019 0.000 1.049 31 K CA 1.958 58.195 56.287 -0.082 0.000 0.933 31 K CB -0.512 31.844 32.500 -0.240 0.000 0.714 31 K HN 0.003 nan 8.250 nan 0.000 0.438 32 T N 0.676 115.258 114.554 0.047 0.000 2.708 32 T HA -0.115 4.235 4.350 0.000 0.000 0.266 32 T C 1.868 176.540 174.700 -0.046 0.000 1.037 32 T CA 1.301 63.440 62.100 0.064 0.000 1.146 32 T CB -0.314 68.584 68.868 0.051 0.000 0.865 32 T HN 0.393 nan 8.240 nan 0.000 0.435 33 A N 1.500 124.358 122.820 0.064 0.000 1.902 33 A HA -0.120 4.200 4.320 0.000 0.000 0.217 33 A C 2.220 179.881 177.584 0.128 0.000 1.181 33 A CA 1.993 54.119 52.037 0.148 0.000 0.623 33 A CB -0.616 18.478 19.000 0.157 0.000 0.818 33 A HN 0.477 nan 8.150 nan 0.000 0.443 34 E N 0.756 121.005 120.200 0.082 0.000 2.077 34 E HA -0.225 4.125 4.350 0.000 0.000 0.193 34 E C 1.803 178.399 176.600 -0.007 0.000 0.989 34 E CA 1.762 58.192 56.400 0.051 0.000 0.800 34 E CB -0.460 29.280 29.700 0.067 0.000 0.746 34 E HN 0.622 nan 8.360 nan 0.000 0.452 35 N N -0.700 117.992 118.700 -0.014 0.000 2.036 35 N HA -0.211 4.529 4.740 0.000 0.000 0.195 35 N C 1.664 177.162 175.510 -0.020 0.000 1.037 35 N CA 1.764 54.742 53.050 -0.121 0.000 0.855 35 N CB -0.627 37.817 38.487 -0.072 0.000 1.033 35 N HN 0.281 nan 8.380 nan 0.000 0.423 36 F N 1.265 121.176 119.950 -0.064 0.000 2.134 36 F HA -0.011 4.516 4.527 0.000 0.000 0.299 36 F C 2.609 178.437 175.800 0.047 0.000 1.097 36 F CA 1.273 59.309 58.000 0.061 0.000 1.264 36 F CB -0.329 38.725 39.000 0.090 0.000 1.001 36 F HN 0.025 nan 8.300 nan 0.000 0.479 37 R N 0.347 120.945 120.500 0.164 0.000 2.080 37 R HA -0.209 4.131 4.340 0.000 0.000 0.236 37 R C 2.335 178.568 176.300 -0.112 0.000 1.137 37 R CA 1.615 57.744 56.100 0.049 0.000 0.943 37 R CB -0.801 29.538 30.300 0.064 0.000 0.846 37 R HN 0.379 nan 8.270 nan 0.000 0.431 38 A N 0.875 123.594 122.820 -0.168 0.000 1.933 38 A HA -0.103 4.218 4.320 0.000 0.000 0.218 38 A C 2.236 179.581 177.584 -0.398 0.000 1.175 38 A CA 1.076 52.953 52.037 -0.268 0.000 0.628 38 A CB -0.440 18.380 19.000 -0.301 0.000 0.814 38 A HN 0.347 nan 8.150 nan 0.000 0.444 39 L N -0.368 120.570 121.223 -0.475 0.000 2.201 39 L HA -0.120 4.220 4.340 0.000 0.000 0.212 39 L C 2.638 179.086 176.870 -0.703 0.000 1.105 39 L CA 1.228 55.617 54.840 -0.751 0.000 0.775 39 L CB -0.247 41.184 42.059 -1.046 0.000 0.913 39 L HN 0.306 nan 8.230 nan 0.000 0.440 40 S N -0.976 114.470 115.700 -0.424 0.000 2.406 40 S HA -0.124 4.346 4.470 0.000 0.000 0.228 40 S C 2.046 176.512 174.600 -0.223 0.000 1.020 40 S CA 1.585 59.668 58.200 -0.194 0.000 0.965 40 S CB -0.213 62.925 63.200 -0.102 0.000 0.798 40 S HN 0.626 nan 8.310 nan 0.000 0.488 41 T N -1.371 113.044 114.554 -0.233 0.000 3.035 41 T HA 0.302 4.652 4.350 0.000 0.000 0.259 41 T C 1.632 176.194 174.700 -0.230 0.000 1.078 41 T CA 0.905 62.890 62.100 -0.193 0.000 1.132 41 T CB -0.384 68.395 68.868 -0.147 0.000 0.900 41 T HN 0.540 nan 8.240 nan 0.000 0.480 42 G N 2.496 111.099 108.800 -0.328 0.000 2.160 42 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 42 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 42 G C 0.628 175.318 174.900 -0.349 0.000 1.008 42 G CA 0.608 45.483 45.100 -0.375 0.000 0.724 42 G HN 0.812 nan 8.290 nan 0.000 0.514 43 E N -0.330 119.677 120.200 -0.323 0.000 2.338 43 E HA -0.057 4.293 4.350 0.000 0.000 0.197 43 E C 1.691 178.103 176.600 -0.312 0.000 1.007 43 E CA 0.867 57.110 56.400 -0.261 0.000 0.849 43 E CB -0.095 29.483 29.700 -0.203 0.000 0.774 43 E HN 0.351 nan 8.360 nan 0.000 0.506 44 K N 0.122 120.221 120.400 -0.501 0.000 2.444 44 K HA 0.084 4.404 4.320 0.000 0.000 0.193 44 K C 1.083 177.375 176.600 -0.513 0.000 1.024 44 K CA 0.671 56.609 56.287 -0.582 0.000 1.077 44 K CB 0.848 32.775 32.500 -0.956 0.000 0.833 44 K HN 0.401 nan 8.250 nan 0.000 0.517 45 G N 1.842 110.403 108.800 -0.398 0.000 2.176 45 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 45 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 45 G C -0.013 174.830 174.900 -0.095 0.000 0.979 45 G CA 0.468 45.460 45.100 -0.180 0.000 0.641 45 G HN 0.356 nan 8.290 nan 0.000 0.530 46 F N -2.334 117.464 119.950 -0.253 0.000 2.668 46 F HA 0.868 5.395 4.527 0.000 0.000 0.309 46 F C 0.452 175.843 175.800 -0.682 0.000 1.117 46 F CA -0.594 57.168 58.000 -0.398 0.000 0.951 46 F CB 1.119 39.950 39.000 -0.280 0.000 1.323 46 F HN 1.157 nan 8.300 nan 0.000 0.451 47 G N 0.352 108.607 108.800 -0.908 0.000 2.404 47 G HA2 0.110 4.070 3.960 0.000 0.000 0.253 47 G HA3 0.110 4.070 3.960 0.000 0.000 0.253 47 G C -1.266 173.087 174.900 -0.912 0.000 1.253 47 G CA -0.412 43.981 45.100 -1.179 0.000 0.917 47 G HN 0.610 nan 8.290 nan 0.000 0.480 48 Y N 0.777 120.821 120.300 -0.425 0.000 2.475 48 Y HA 0.283 4.833 4.550 -0.000 0.000 0.289 48 Y C 1.849 177.598 175.900 -0.251 0.000 1.121 48 Y CA 0.469 58.409 58.100 -0.266 0.000 1.257 48 Y CB -0.036 38.212 38.460 -0.353 0.000 1.026 48 Y HN 0.391 nan 8.280 nan 0.000 0.555 49 K N 0.584 120.910 120.400 -0.123 0.000 2.453 49 K HA 0.224 4.544 4.320 0.000 0.000 0.280 49 K C 1.183 177.759 176.600 -0.039 0.000 1.045 49 K CA 1.195 57.423 56.287 -0.098 0.000 1.059 49 K CB -0.291 32.145 32.500 -0.108 0.000 0.901 49 K HN 0.481 nan 8.250 nan 0.000 0.475 50 G N 2.402 111.191 108.800 -0.019 0.000 2.176 50 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 50 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 50 G C 0.047 174.974 174.900 0.045 0.000 0.979 50 G CA 0.404 45.511 45.100 0.011 0.000 0.641 50 G HN 0.908 nan 8.290 nan 0.000 0.530 51 S N -0.642 115.102 115.700 0.073 0.000 2.645 51 S HA 0.708 5.178 4.470 0.000 0.000 0.266 51 S C 0.803 175.446 174.600 0.072 0.000 1.258 51 S CA 0.023 58.310 58.200 0.145 0.000 0.990 51 S CB 1.869 65.206 63.200 0.228 0.000 0.967 51 S HN 1.806 nan 8.310 nan 0.000 0.556 52 C N 0.018 119.378 119.300 0.101 0.000 2.486 52 C HA 0.828 5.288 4.460 0.000 0.000 0.348 52 C C -0.622 174.386 174.990 0.030 0.000 1.203 52 C CA -1.287 57.794 59.018 0.105 0.000 1.911 52 C CB -0.340 27.472 27.740 0.121 0.000 2.340 52 C HN 0.722 nan 8.230 nan 0.000 0.511 53 F N 2.727 122.725 119.950 0.080 0.000 2.375 53 F HA 0.318 4.845 4.527 -0.000 0.000 0.362 53 F C 1.958 177.781 175.800 0.038 0.000 1.129 53 F CA -0.115 57.905 58.000 0.034 0.000 1.154 53 F CB 0.316 39.329 39.000 0.022 0.000 1.205 53 F HN 0.805 nan 8.300 nan 0.000 0.513 54 H N 2.117 121.244 119.070 0.095 0.000 2.551 54 H HA 0.197 4.753 4.556 -0.000 0.000 0.266 54 H C 0.279 175.656 175.328 0.082 0.000 0.964 54 H CA 0.150 56.245 56.048 0.078 0.000 1.180 54 H CB 0.378 30.164 29.762 0.040 0.000 1.408 54 H HN 0.498 nan 8.280 nan 0.000 0.563 55 R N 0.853 121.153 120.500 -0.334 0.000 2.569 55 R HA 0.457 4.797 4.340 0.000 0.000 0.293 55 R C -1.792 174.447 176.300 -0.101 0.000 1.186 55 R CA -0.335 55.632 56.100 -0.221 0.000 0.956 55 R CB 1.001 31.082 30.300 -0.365 0.000 1.196 55 R HN 0.109 nan 8.270 nan 0.000 0.444 56 I N 6.200 126.766 120.570 -0.006 0.000 2.418 56 I HA 0.387 4.557 4.170 0.000 0.000 0.287 56 I C -0.471 175.672 176.117 0.043 0.000 1.008 56 I CA -0.760 60.551 61.300 0.017 0.000 1.104 56 I CB 2.080 40.111 38.000 0.053 0.000 1.264 56 I HN 0.507 nan 8.210 nan 0.000 0.438 57 I N 8.339 128.939 120.570 0.050 0.000 2.390 57 I HA 0.316 4.486 4.170 0.000 0.000 0.283 57 I C -2.340 173.867 176.117 0.150 0.000 1.016 57 I CA -1.999 59.383 61.300 0.137 0.000 1.151 57 I CB 1.499 39.674 38.000 0.292 0.000 1.293 57 I HN 0.198 nan 8.210 nan 0.000 0.458 58 P HA 0.057 nan 4.420 nan 0.000 0.264 58 P C 0.922 178.299 177.300 0.128 0.000 1.193 58 P CA 0.716 63.870 63.100 0.091 0.000 0.763 58 P CB 0.627 32.358 31.700 0.051 0.000 0.810 59 G N 1.610 110.491 108.800 0.135 0.000 2.176 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 59 G C 0.246 175.316 174.900 0.283 0.000 0.979 59 G CA 0.212 45.408 45.100 0.160 0.000 0.641 59 G HN 0.511 nan 8.290 nan 0.000 0.530 60 F N 0.553 120.563 119.950 0.100 0.000 2.199 60 F HA 0.760 5.287 4.527 0.000 0.000 0.244 60 F C 0.488 176.366 175.800 0.130 0.000 1.027 60 F CA 1.426 59.510 58.000 0.139 0.000 1.207 60 F CB 0.171 39.244 39.000 0.122 0.000 1.500 60 F HN 0.517 nan 8.300 nan 0.000 0.622 61 M N -0.252 119.235 119.600 -0.188 0.000 2.895 61 M HA 0.483 4.963 4.480 0.000 0.000 0.271 61 M C -1.952 174.265 176.300 -0.137 0.000 1.174 61 M CA -1.108 54.054 55.300 -0.231 0.000 0.816 61 M CB 1.635 33.962 32.600 -0.454 0.000 1.647 61 M HN -0.017 nan 8.290 nan 0.000 0.506 62 C N 1.438 120.737 119.300 -0.001 0.000 2.281 62 C HA 0.756 5.216 4.460 0.000 0.000 0.325 62 C C -0.465 174.656 174.990 0.217 0.000 1.282 62 C CA -0.370 58.685 59.018 0.061 0.000 1.640 62 C CB 0.817 28.521 27.740 -0.060 0.000 2.288 62 C HN 0.844 nan 8.230 nan 0.000 0.507 63 Q N 1.965 121.829 119.800 0.108 0.000 2.325 63 Q HA 0.623 4.963 4.340 0.000 0.000 0.262 63 Q C -0.020 175.824 176.000 -0.261 0.000 0.968 63 Q CA 0.001 55.752 55.803 -0.087 0.000 0.877 63 Q CB 1.474 30.065 28.738 -0.245 0.000 1.253 63 Q HN 0.999 nan 8.270 nan 0.000 0.448 64 G N 0.525 108.843 108.800 -0.803 0.000 3.135 64 G HA2 0.630 4.590 3.960 0.000 0.000 0.278 64 G HA3 0.630 4.590 3.960 0.000 0.000 0.278 64 G C 0.236 174.585 174.900 -0.917 0.000 1.302 64 G CA -0.206 44.254 45.100 -1.066 0.000 0.880 64 G HN 0.994 nan 8.290 nan 0.000 0.574 65 G N -0.787 107.736 108.800 -0.461 0.000 2.213 65 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 65 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 65 G C 0.213 175.252 174.900 0.232 0.000 0.992 65 G CA 0.651 45.855 45.100 0.173 0.000 0.632 65 G HN 0.927 nan 8.290 nan 0.000 0.511 66 D N 1.120 121.515 120.400 -0.008 0.000 2.470 66 D HA 0.432 5.072 4.640 0.000 0.000 0.226 66 D C 1.381 177.559 176.300 -0.203 0.000 1.196 66 D CA -0.793 53.079 54.000 -0.214 0.000 0.979 66 D CB -0.750 39.847 40.800 -0.338 0.000 1.059 66 D HN 0.375 nan 8.370 nan 0.000 0.515 67 F N 0.878 120.788 119.950 -0.066 0.000 2.765 67 F HA 0.186 4.713 4.527 0.000 0.000 0.302 67 F C 1.674 177.313 175.800 -0.268 0.000 1.111 67 F CA 0.177 58.136 58.000 -0.069 0.000 1.359 67 F CB -0.462 38.579 39.000 0.068 0.000 1.097 67 F HN 0.169 nan 8.300 nan 0.000 0.577 68 T N -2.784 111.439 114.554 -0.552 0.000 3.038 68 T HA 0.257 4.607 4.350 0.000 0.000 0.244 68 T C 1.726 176.097 174.700 -0.548 0.000 1.016 68 T CA 0.000 61.847 62.100 -0.423 0.000 1.098 68 T CB -0.021 68.626 68.868 -0.367 0.000 0.954 68 T HN 0.277 nan 8.240 nan 0.000 0.469 69 R N -0.089 120.034 120.500 -0.629 0.000 2.394 69 R HA 0.199 4.539 4.340 0.000 0.000 0.220 69 R C 0.075 176.179 176.300 -0.327 0.000 0.887 69 R CA 0.309 56.169 56.100 -0.400 0.000 1.034 69 R CB 0.126 30.275 30.300 -0.252 0.000 1.179 69 R HN 0.526 nan 8.270 nan 0.000 0.561 70 H N 1.012 119.991 119.070 -0.151 0.000 2.861 70 H HA -0.128 4.428 4.556 0.000 0.000 0.289 70 H C -0.019 175.183 175.328 -0.211 0.000 1.176 70 H CA 1.328 57.295 56.048 -0.135 0.000 1.146 70 H CB -1.860 27.879 29.762 -0.040 0.000 1.330 70 H HN 0.471 nan 8.280 nan 0.000 0.379 71 N N -1.738 116.764 118.700 -0.331 0.000 2.036 71 N HA 0.230 4.970 4.740 0.000 0.000 0.228 71 N C 1.432 176.639 175.510 -0.505 0.000 1.368 71 N CA 0.820 53.681 53.050 -0.316 0.000 0.846 71 N CB 0.678 39.106 38.487 -0.098 0.000 1.145 71 N HN 0.387 nan 8.380 nan 0.000 0.502 72 G N 0.066 108.405 108.800 -0.768 0.000 2.213 72 G HA2 -0.333 3.627 3.960 0.000 0.000 0.226 72 G HA3 -0.333 3.627 3.960 0.000 0.000 0.226 72 G C 0.987 175.783 174.900 -0.173 0.000 0.992 72 G CA 0.768 45.640 45.100 -0.380 0.000 0.632 72 G HN 0.725 nan 8.290 nan 0.000 0.511 73 T N -1.182 113.262 114.554 -0.183 0.000 3.081 73 T HA 0.532 4.882 4.350 0.000 0.000 0.255 73 T C 1.412 176.018 174.700 -0.157 0.000 1.113 73 T CA 1.447 63.471 62.100 -0.128 0.000 1.082 73 T CB 0.659 69.466 68.868 -0.102 0.000 0.939 73 T HN 1.427 nan 8.240 nan 0.000 0.506 74 G N -0.472 108.191 108.800 -0.229 0.000 3.217 74 G HA2 0.644 4.605 3.960 0.000 0.000 0.213 74 G HA3 0.644 4.605 3.960 0.000 0.000 0.213 74 G C 0.141 174.836 174.900 -0.342 0.000 1.294 74 G CA -0.475 44.458 45.100 -0.278 0.000 0.987 74 G HN 1.078 nan 8.290 nan 0.000 0.584 75 G N -1.016 107.466 108.800 -0.529 0.000 2.699 75 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 75 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 75 G C -0.617 174.002 174.900 -0.469 0.000 1.301 75 G CA 0.115 44.747 45.100 -0.780 0.000 0.816 75 G HN 1.405 nan 8.290 nan 0.000 0.595 76 K N -1.179 118.982 120.400 -0.398 0.000 2.568 76 K HA 0.763 5.083 4.320 0.000 0.000 0.273 76 K C 0.099 176.791 176.600 0.155 0.000 0.951 76 K CA -0.230 56.003 56.287 -0.090 0.000 0.854 76 K CB 1.568 33.964 32.500 -0.173 0.000 1.424 76 K HN 1.677 nan 8.250 nan 0.000 0.427 77 S N 0.681 116.503 115.700 0.202 0.000 2.681 77 S HA 0.257 4.727 4.470 0.000 0.000 0.270 77 S C 1.538 176.228 174.600 0.151 0.000 1.209 77 S CA -0.576 57.768 58.200 0.239 0.000 0.988 77 S CB 0.131 63.568 63.200 0.395 0.000 1.006 77 S HN 0.776 nan 8.310 nan 0.000 0.558 78 I N -2.234 118.269 120.570 -0.111 0.000 3.001 78 I HA 0.095 4.265 4.170 0.000 0.000 0.268 78 I C 0.541 176.464 176.117 -0.323 0.000 1.267 78 I CA 0.694 61.859 61.300 -0.223 0.000 1.472 78 I CB -0.520 37.158 38.000 -0.537 0.000 1.089 78 I HN 0.574 nan 8.210 nan 0.000 0.468 79 Y N 2.316 122.619 120.300 0.004 0.000 2.485 79 Y HA 0.616 5.166 4.550 0.000 0.000 0.260 79 Y C 1.314 177.241 175.900 0.045 0.000 1.173 79 Y CA -0.151 57.936 58.100 -0.022 0.000 1.252 79 Y CB -0.147 38.230 38.460 -0.139 0.000 1.123 79 Y HN 0.378 nan 8.280 nan 0.000 0.524 80 G N 0.841 109.735 108.800 0.157 0.000 2.362 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.517 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.517 80 G C 0.659 175.625 174.900 0.109 0.000 1.256 80 G CA -0.240 44.926 45.100 0.111 0.000 1.027 80 G HN 0.293 nan 8.290 nan 0.000 0.491 81 E N 0.087 120.326 120.200 0.065 0.000 2.160 81 E HA -0.035 4.315 4.350 0.000 0.000 0.195 81 E C 0.977 177.621 176.600 0.073 0.000 0.991 81 E CA 1.580 58.002 56.400 0.036 0.000 0.810 81 E CB -0.221 29.484 29.700 0.007 0.000 0.742 81 E HN 0.856 nan 8.360 nan 0.000 0.466 82 K N -0.388 120.087 120.400 0.125 0.000 2.555 82 K HA 0.485 4.805 4.320 0.000 0.000 0.279 82 K C -1.201 175.558 176.600 0.265 0.000 0.986 82 K CA -1.029 55.341 56.287 0.138 0.000 0.880 82 K CB 1.417 33.938 32.500 0.036 0.000 1.474 82 K HN 0.085 nan 8.250 nan 0.000 0.433 83 F N -1.362 118.627 119.950 0.066 0.000 2.643 83 F HA 0.497 5.024 4.527 0.000 0.000 0.314 83 F C -0.451 175.352 175.800 0.006 0.000 1.096 83 F CA -1.120 56.902 58.000 0.035 0.000 0.953 83 F CB 1.129 40.158 39.000 0.049 0.000 1.345 83 F HN 0.621 nan 8.300 nan 0.000 0.468 84 E N 0.446 120.697 120.200 0.085 0.000 2.409 84 E HA 0.052 4.402 4.350 0.000 0.000 0.257 84 E C -1.028 175.505 176.600 -0.111 0.000 1.150 84 E CA -0.254 56.133 56.400 -0.023 0.000 0.942 84 E CB 0.239 29.953 29.700 0.023 0.000 0.979 84 E HN 0.611 nan 8.360 nan 0.000 0.447 85 D N 1.944 122.268 120.400 -0.126 0.000 2.346 85 D HA -0.024 4.616 4.640 0.000 0.000 0.260 85 D C 0.867 177.026 176.300 -0.235 0.000 1.252 85 D CA 0.184 54.045 54.000 -0.232 0.000 0.895 85 D CB 0.870 41.533 40.800 -0.229 0.000 1.097 85 D HN 0.625 nan 8.370 nan 0.000 0.489 86 E N 2.869 122.964 120.200 -0.175 0.000 2.038 86 E HA -0.250 4.100 4.350 0.000 0.000 0.195 86 E C 0.136 176.624 176.600 -0.186 0.000 1.000 86 E CA 1.380 57.714 56.400 -0.110 0.000 0.803 86 E CB 0.299 29.980 29.700 -0.033 0.000 0.750 86 E HN 0.680 nan 8.360 nan 0.000 0.448 87 N N -3.322 115.175 118.700 -0.338 0.000 3.355 87 N HA 0.107 4.847 4.740 0.000 0.000 0.238 87 N C -1.371 173.790 175.510 -0.583 0.000 1.466 87 N CA -0.655 52.188 53.050 -0.346 0.000 0.882 87 N CB -0.039 38.383 38.487 -0.110 0.000 1.406 87 N HN -0.050 nan 8.380 nan 0.000 0.500 88 F N -0.029 119.945 119.950 0.039 0.000 2.881 88 F HA 0.538 5.065 4.527 0.000 0.000 0.343 88 F C 1.140 176.954 175.800 0.023 0.000 1.233 88 F CA -0.708 57.317 58.000 0.042 0.000 1.262 88 F CB -0.243 38.790 39.000 0.054 0.000 0.980 88 F HN 0.428 nan 8.300 nan 0.000 0.506 89 I N -0.094 120.534 120.570 0.097 0.000 2.151 89 I HA -0.238 3.932 4.170 0.000 0.000 0.243 89 I C 0.864 176.999 176.117 0.031 0.000 1.080 89 I CA 1.350 62.681 61.300 0.051 0.000 1.339 89 I CB -0.148 37.856 38.000 0.007 0.000 1.039 89 I HN 0.012 nan 8.210 nan 0.000 0.409 90 L N 1.669 122.901 121.223 0.014 0.000 2.312 90 L HA 0.274 4.614 4.340 0.000 0.000 0.281 90 L C -0.027 176.831 176.870 -0.019 0.000 1.070 90 L CA -0.560 54.257 54.840 -0.039 0.000 0.805 90 L CB 0.660 42.669 42.059 -0.083 0.000 1.174 90 L HN -0.007 nan 8.230 nan 0.000 0.434 91 K N 0.718 121.095 120.400 -0.037 0.000 2.139 91 K HA 0.365 4.685 4.320 0.000 0.000 0.243 91 K C -0.635 175.914 176.600 -0.085 0.000 0.983 91 K CA -0.936 55.349 56.287 -0.004 0.000 0.890 91 K CB 0.898 33.429 32.500 0.053 0.000 1.090 91 K HN 0.391 nan 8.250 nan 0.000 0.445 92 H N 0.816 119.897 119.070 0.020 0.000 3.224 92 H HA 0.043 4.599 4.556 0.000 0.000 0.265 92 H C 0.865 176.189 175.328 -0.008 0.000 1.461 92 H CA 0.114 56.158 56.048 -0.005 0.000 1.509 92 H CB -0.318 29.423 29.762 -0.035 0.000 1.686 92 H HN 0.581 nan 8.280 nan 0.000 0.514 93 T N -0.611 113.980 114.554 0.061 0.000 3.081 93 T HA 0.336 4.686 4.350 0.000 0.000 0.255 93 T C 1.131 175.864 174.700 0.054 0.000 1.113 93 T CA 0.277 62.405 62.100 0.046 0.000 1.082 93 T CB 0.444 69.320 68.868 0.012 0.000 0.939 93 T HN 0.646 nan 8.240 nan 0.000 0.506 94 G N 1.038 109.877 108.800 0.065 0.000 2.323 94 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 94 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 94 G C -3.349 171.593 174.900 0.071 0.000 1.278 94 G CA -1.109 44.031 45.100 0.067 0.000 0.860 94 G HN 0.010 nan 8.290 nan 0.000 0.504 95 P HA 0.394 nan 4.420 nan 0.000 0.269 95 P C 1.023 178.350 177.300 0.044 0.000 1.215 95 P CA 1.877 65.016 63.100 0.064 0.000 0.780 95 P CB 1.028 32.762 31.700 0.057 0.000 0.898 96 G N 1.435 110.259 108.800 0.041 0.000 2.217 96 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 96 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 96 G C 0.257 175.152 174.900 -0.010 0.000 0.990 96 G CA -0.460 44.654 45.100 0.023 0.000 0.627 96 G HN 0.475 nan 8.290 nan 0.000 0.522 97 I N 1.245 121.802 120.570 -0.022 0.000 2.683 97 I HA 0.226 4.396 4.170 0.000 0.000 0.286 97 I C 0.548 176.513 176.117 -0.254 0.000 1.175 97 I CA -0.171 61.068 61.300 -0.102 0.000 1.429 97 I CB 0.897 38.864 38.000 -0.055 0.000 1.371 97 I HN 0.180 nan 8.210 nan 0.000 0.569 98 L N 7.067 128.006 121.223 -0.473 0.000 2.282 98 L HA 0.450 4.790 4.340 0.000 0.000 0.288 98 L C -0.098 176.197 176.870 -0.960 0.000 1.033 98 L CA 0.437 54.783 54.840 -0.823 0.000 0.807 98 L CB 1.370 42.673 42.059 -1.260 0.000 1.209 98 L HN 0.641 nan 8.230 nan 0.000 0.423 99 S N 4.715 119.930 115.700 -0.808 0.000 2.564 99 S HA 0.677 5.147 4.470 0.000 0.000 0.274 99 S C -0.856 173.730 174.600 -0.023 0.000 1.124 99 S CA -0.816 57.116 58.200 -0.446 0.000 0.869 99 S CB 1.129 63.957 63.200 -0.619 0.000 1.105 99 S HN 0.512 nan 8.310 nan 0.000 0.472 100 M N 3.190 123.040 119.600 0.418 0.000 2.188 100 M HA 0.388 4.868 4.480 0.000 0.000 0.354 100 M C 0.528 177.255 176.300 0.712 0.000 1.342 100 M CA -0.373 55.216 55.300 0.482 0.000 1.117 100 M CB 0.226 32.984 32.600 0.262 0.000 1.670 100 M HN 0.783 nan 8.290 nan 0.000 0.466 101 A N 4.865 128.069 122.820 0.639 0.000 2.351 101 A HA 0.572 4.892 4.320 0.000 0.000 0.257 101 A C 0.243 178.040 177.584 0.355 0.000 1.087 101 A CA -0.281 52.082 52.037 0.545 0.000 0.798 101 A CB 0.125 19.337 19.000 0.352 0.000 1.033 101 A HN 0.971 nan 8.150 nan 0.000 0.488 102 N N -1.446 117.430 118.700 0.293 0.000 3.364 102 N HA 0.606 5.346 4.740 0.000 0.000 0.294 102 N C -0.778 174.784 175.510 0.087 0.000 1.562 102 N CA -0.078 53.039 53.050 0.113 0.000 0.862 102 N CB 1.105 39.594 38.487 0.003 0.000 1.691 102 N HN 0.752 nan 8.380 nan 0.000 0.572 103 A N -0.955 121.883 122.820 0.029 0.000 2.812 103 A HA 0.801 5.121 4.320 0.000 0.000 0.294 103 A C 0.701 178.289 177.584 0.006 0.000 1.014 103 A CA 0.195 52.248 52.037 0.027 0.000 1.024 103 A CB -1.261 17.749 19.000 0.017 0.000 1.162 103 A HN 1.715 nan 8.150 nan 0.000 0.511 104 G N 0.070 108.862 108.800 -0.014 0.000 2.566 104 G HA2 0.042 4.002 3.960 0.000 0.000 0.599 104 G HA3 0.042 4.002 3.960 0.000 0.000 0.599 104 G C -3.285 171.598 174.900 -0.028 0.000 1.292 104 G CA -0.749 44.338 45.100 -0.022 0.000 0.922 104 G HN 0.201 nan 8.290 nan 0.000 0.514 105 P HA 0.184 nan 4.420 nan 0.000 0.264 105 P C 0.176 177.477 177.300 0.001 0.000 1.183 105 P CA 0.655 63.767 63.100 0.020 0.000 0.763 105 P CB 0.125 31.843 31.700 0.031 0.000 0.807 106 N N 0.486 119.181 118.700 -0.009 0.000 2.725 106 N HA -0.143 4.597 4.740 0.000 0.000 0.251 106 N C -0.036 175.431 175.510 -0.072 0.000 1.031 106 N CA 1.557 54.577 53.050 -0.050 0.000 0.720 106 N CB -1.954 36.526 38.487 -0.012 0.000 0.930 106 N HN 0.588 nan 8.380 nan 0.000 0.543 107 T N -4.260 110.234 114.554 -0.100 0.000 3.339 107 T HA 0.131 4.481 4.350 0.000 0.000 0.292 107 T C 0.244 174.863 174.700 -0.134 0.000 1.012 107 T CA -0.612 61.438 62.100 -0.085 0.000 0.937 107 T CB 0.386 69.230 68.868 -0.039 0.000 1.164 107 T HN 0.069 nan 8.240 nan 0.000 0.509 108 N N 1.537 120.049 118.700 -0.312 0.000 2.458 108 N HA 0.314 5.054 4.740 0.000 0.000 0.258 108 N C 0.795 176.166 175.510 -0.230 0.000 1.219 108 N CA 0.706 53.494 53.050 -0.435 0.000 0.902 108 N CB 1.495 39.323 38.487 -1.098 0.000 1.076 108 N HN 0.577 nan 8.380 nan 0.000 0.455 109 G N 0.379 109.184 108.800 0.009 0.000 2.665 109 G HA2 0.059 4.019 3.960 0.000 0.000 0.204 109 G HA3 0.059 4.019 3.960 0.000 0.000 0.204 109 G C 0.527 175.602 174.900 0.292 0.000 1.883 109 G CA 0.051 45.244 45.100 0.155 0.000 0.734 109 G HN 0.541 nan 8.290 nan 0.000 0.811 110 S N -0.771 115.084 115.700 0.259 0.000 2.733 110 S HA 0.315 4.785 4.470 0.000 0.000 0.247 110 S C 0.427 175.382 174.600 0.592 0.000 1.043 110 S CA -0.218 58.257 58.200 0.458 0.000 1.066 110 S CB 0.350 63.837 63.200 0.478 0.000 1.045 110 S HN 0.386 nan 8.310 nan 0.000 0.586 111 Q N 1.207 121.223 119.800 0.361 0.000 2.293 111 Q HA 0.616 4.956 4.340 0.000 0.000 0.251 111 Q C -0.835 175.419 176.000 0.423 0.000 0.930 111 Q CA -0.474 55.499 55.803 0.285 0.000 0.893 111 Q CB 0.902 29.726 28.738 0.144 0.000 1.215 111 Q HN 0.631 nan 8.270 nan 0.000 0.425 112 F N -0.402 119.737 119.950 0.315 0.000 2.692 112 F HA 0.794 5.321 4.527 -0.000 0.000 0.320 112 F C -1.276 174.744 175.800 0.367 0.000 1.123 112 F CA -1.732 56.474 58.000 0.344 0.000 0.961 112 F CB 1.007 40.218 39.000 0.351 0.000 1.383 112 F HN 0.401 nan 8.300 nan 0.000 0.483 113 F N -0.343 119.778 119.950 0.286 0.000 2.588 113 F HA 0.825 5.352 4.527 0.000 0.000 0.310 113 F C -1.590 174.334 175.800 0.206 0.000 1.082 113 F CA -2.127 55.950 58.000 0.128 0.000 0.929 113 F CB 1.303 40.254 39.000 -0.082 0.000 1.254 113 F HN 0.439 nan 8.300 nan 0.000 0.455 114 I N 2.772 123.527 120.570 0.309 0.000 2.330 114 I HA 0.314 4.484 4.170 0.000 0.000 0.289 114 I C -0.510 175.698 176.117 0.151 0.000 1.001 114 I CA -0.606 60.796 61.300 0.169 0.000 1.193 114 I CB 1.026 39.188 38.000 0.270 0.000 1.345 114 I HN 0.672 nan 8.210 nan 0.000 0.461 115 C N 3.971 123.340 119.300 0.115 0.000 2.653 115 C HA 0.160 4.620 4.460 0.000 0.000 0.421 115 C C 1.815 176.870 174.990 0.108 0.000 1.334 115 C CA -0.199 58.906 59.018 0.146 0.000 1.885 115 C CB -0.095 27.738 27.740 0.155 0.000 2.645 115 C HN 0.880 nan 8.230 nan 0.000 0.601 116 T N -1.202 113.424 114.554 0.120 0.000 3.085 116 T HA 0.532 4.882 4.350 0.000 0.000 0.264 116 T C 0.104 174.878 174.700 0.124 0.000 1.019 116 T CA 0.401 62.563 62.100 0.103 0.000 0.910 116 T CB 0.140 69.062 68.868 0.089 0.000 1.059 116 T HN 1.024 nan 8.240 nan 0.000 0.542 117 A N 0.791 123.708 122.820 0.161 0.000 2.588 117 A HA 0.693 5.013 4.320 0.000 0.000 0.290 117 A C -1.172 176.507 177.584 0.158 0.000 1.136 117 A CA -1.117 51.019 52.037 0.166 0.000 0.681 117 A CB 1.164 20.293 19.000 0.216 0.000 1.282 117 A HN 0.210 nan 8.150 nan 0.000 0.421 118 K N 0.946 121.430 120.400 0.140 0.000 2.379 118 K HA 0.339 4.659 4.320 0.000 0.000 0.284 118 K C -0.199 176.426 176.600 0.042 0.000 1.044 118 K CA 0.722 57.071 56.287 0.104 0.000 0.974 118 K CB 0.263 32.825 32.500 0.103 0.000 0.962 118 K HN 0.737 nan 8.250 nan 0.000 0.474 119 T N 0.770 115.233 114.554 -0.152 0.000 3.377 119 T HA 0.117 4.467 4.350 0.000 0.000 0.270 119 T C 0.830 175.051 174.700 -0.799 0.000 1.586 119 T CA -0.689 60.895 62.100 -0.860 0.000 1.487 119 T CB 0.675 69.042 68.868 -0.835 0.000 0.994 119 T HN 0.767 nan 8.240 nan 0.000 0.689 120 E N 1.161 121.196 120.200 -0.274 0.000 2.097 120 E HA -0.212 4.138 4.350 0.000 0.000 0.196 120 E C 1.378 177.945 176.600 -0.054 0.000 1.000 120 E CA 2.004 58.381 56.400 -0.039 0.000 0.804 120 E CB -0.203 29.573 29.700 0.127 0.000 0.740 120 E HN 0.972 nan 8.360 nan 0.000 0.454 121 W N 0.070 121.359 121.300 -0.019 0.000 2.538 121 W HA -0.021 4.639 4.660 -0.000 0.000 0.254 121 W C 1.081 177.579 176.519 -0.036 0.000 1.249 121 W CA 0.244 57.568 57.345 -0.035 0.000 1.253 121 W CB -0.332 29.089 29.460 -0.065 0.000 1.130 121 W HN -0.016 nan 8.180 nan 0.000 0.618 122 L N 1.012 121.915 121.223 -0.534 0.000 2.607 122 L HA 0.125 4.465 4.340 0.000 0.000 0.228 122 L C 0.273 177.110 176.870 -0.056 0.000 1.123 122 L CA -0.180 54.429 54.840 -0.385 0.000 0.890 122 L CB -0.683 40.873 42.059 -0.838 0.000 1.103 122 L HN -0.230 nan 8.230 nan 0.000 0.468 123 D N 1.219 121.641 120.400 0.038 0.000 2.458 123 D HA 0.246 4.886 4.640 0.000 0.000 0.243 123 D C 1.265 177.579 176.300 0.024 0.000 1.146 123 D CA 1.299 55.416 54.000 0.195 0.000 0.877 123 D CB 1.198 42.089 40.800 0.151 0.000 1.176 123 D HN 0.269 nan 8.370 nan 0.000 0.461 124 G N 2.305 111.051 108.800 -0.090 0.000 2.176 124 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 124 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 124 G C 1.037 175.297 174.900 -1.067 0.000 0.979 124 G CA 0.462 45.166 45.100 -0.660 0.000 0.641 124 G HN 0.529 nan 8.290 nan 0.000 0.530 125 K N -0.760 119.409 120.400 -0.385 0.000 2.474 125 K HA 0.209 4.529 4.320 0.000 0.000 0.204 125 K C 0.275 176.882 176.600 0.012 0.000 1.220 125 K CA -0.063 56.109 56.287 -0.192 0.000 0.966 125 K CB 0.608 33.094 32.500 -0.022 0.000 1.049 125 K HN 0.521 nan 8.250 nan 0.000 0.554 126 H N 0.388 119.721 119.070 0.438 0.000 2.600 126 H HA 0.240 4.796 4.556 0.000 0.000 0.357 126 H C -0.905 174.786 175.328 0.605 0.000 1.106 126 H CA -0.817 55.571 56.048 0.565 0.000 1.193 126 H CB 2.325 32.460 29.762 0.621 0.000 1.594 126 H HN -0.237 nan 8.280 nan 0.000 0.526 127 V N 4.261 124.454 119.914 0.464 0.000 2.427 127 V HA -0.002 4.118 4.120 0.000 0.000 0.268 127 V C 0.568 176.803 176.094 0.235 0.000 1.046 127 V CA -0.364 62.062 62.300 0.211 0.000 0.970 127 V CB 0.788 32.595 31.823 -0.025 0.000 1.001 127 V HN 0.422 nan 8.190 nan 0.000 0.476 128 V N 7.160 127.129 119.914 0.090 0.000 2.530 128 V HA 0.230 4.350 4.120 0.000 0.000 0.282 128 V C 0.539 176.719 176.094 0.144 0.000 1.048 128 V CA 0.260 62.535 62.300 -0.042 0.000 0.997 128 V CB 0.757 32.435 31.823 -0.241 0.000 0.987 128 V HN 0.945 nan 8.190 nan 0.000 0.477 129 F N 1.860 121.773 119.950 -0.062 0.000 2.915 129 F HA 0.792 5.319 4.527 -0.000 0.000 0.347 129 F C 0.441 176.131 175.800 -0.185 0.000 1.104 129 F CA 0.070 58.051 58.000 -0.031 0.000 1.126 129 F CB 0.162 39.111 39.000 -0.085 0.000 1.145 129 F HN 0.582 nan 8.300 nan 0.000 0.541 130 G N 0.541 108.869 108.800 -0.787 0.000 2.548 130 G HA2 0.530 4.490 3.960 0.000 0.000 0.301 130 G HA3 0.530 4.490 3.960 0.000 0.000 0.301 130 G C -2.292 172.135 174.900 -0.789 0.000 1.349 130 G CA -0.995 43.405 45.100 -1.167 0.000 0.792 130 G HN 0.234 nan 8.290 nan 0.000 0.481 131 K N -0.471 119.529 120.400 -0.666 0.000 2.546 131 K HA 0.525 4.845 4.320 0.000 0.000 0.264 131 K C -0.754 175.789 176.600 -0.095 0.000 0.937 131 K CA -0.705 55.442 56.287 -0.233 0.000 0.833 131 K CB 2.734 35.231 32.500 -0.005 0.000 1.378 131 K HN 0.401 nan 8.250 nan 0.000 0.432 132 V N 4.507 124.417 119.914 -0.007 0.000 2.557 132 V HA -0.060 4.060 4.120 0.000 0.000 0.301 132 V C 1.334 177.351 176.094 -0.129 0.000 1.026 132 V CA 0.793 63.025 62.300 -0.113 0.000 1.137 132 V CB 1.015 32.774 31.823 -0.108 0.000 0.917 132 V HN 0.819 nan 8.190 nan 0.000 0.484 133 K N 3.860 124.147 120.400 -0.187 0.000 2.161 133 K HA 0.200 4.520 4.320 0.000 0.000 0.205 133 K C 0.573 177.104 176.600 -0.115 0.000 1.035 133 K CA 0.490 56.705 56.287 -0.119 0.000 0.970 133 K CB 0.412 32.849 32.500 -0.105 0.000 0.866 133 K HN 0.798 nan 8.250 nan 0.000 0.461 134 E N -1.755 118.349 120.200 -0.159 0.000 2.343 134 E HA 0.375 4.725 4.350 0.000 0.000 0.270 134 E C -0.945 175.561 176.600 -0.158 0.000 0.895 134 E CA -0.172 56.153 56.400 -0.124 0.000 0.767 134 E CB 2.027 31.671 29.700 -0.093 0.000 1.248 134 E HN 0.440 nan 8.360 nan 0.000 0.440 135 G N 1.644 110.382 108.800 -0.104 0.000 2.142 135 G HA2 -0.278 3.682 3.960 0.000 0.000 0.225 135 G HA3 -0.278 3.682 3.960 0.000 0.000 0.225 135 G C 0.602 175.453 174.900 -0.082 0.000 1.015 135 G CA 0.475 45.522 45.100 -0.088 0.000 0.716 135 G HN 0.474 nan 8.290 nan 0.000 0.508 136 M N 1.919 121.476 119.600 -0.072 0.000 2.149 136 M HA -0.052 4.428 4.480 0.000 0.000 0.261 136 M C 2.474 178.763 176.300 -0.019 0.000 1.064 136 M CA 2.457 57.730 55.300 -0.044 0.000 1.102 136 M CB -0.510 32.072 32.600 -0.031 0.000 1.369 136 M HN 0.580 nan 8.290 nan 0.000 0.408 137 N N 0.419 119.110 118.700 -0.016 0.000 2.272 137 N HA -0.190 4.550 4.740 0.000 0.000 0.185 137 N C 1.462 176.977 175.510 0.008 0.000 1.014 137 N CA 1.760 54.808 53.050 -0.002 0.000 0.870 137 N CB -0.809 37.676 38.487 -0.003 0.000 0.975 137 N HN 0.377 nan 8.380 nan 0.000 0.433 138 I N 1.011 121.583 120.570 0.004 0.000 2.286 138 I HA -0.108 4.062 4.170 0.000 0.000 0.245 138 I C 2.422 178.551 176.117 0.020 0.000 1.104 138 I CA 0.463 61.776 61.300 0.021 0.000 1.397 138 I CB -1.100 36.911 38.000 0.019 0.000 1.072 138 I HN -0.036 nan 8.210 nan 0.000 0.417 139 V N 1.160 121.076 119.914 0.002 0.000 2.332 139 V HA -0.261 3.859 4.120 0.000 0.000 0.248 139 V C 2.442 178.541 176.094 0.008 0.000 1.055 139 V CA 1.737 64.036 62.300 -0.003 0.000 1.038 139 V CB -0.792 31.038 31.823 0.011 0.000 0.651 139 V HN 0.402 nan 8.190 nan 0.000 0.450 140 E N 0.211 120.419 120.200 0.014 0.000 2.153 140 E HA -0.184 4.166 4.350 0.000 0.000 0.194 140 E C 2.262 178.872 176.600 0.017 0.000 0.988 140 E CA 1.304 57.713 56.400 0.015 0.000 0.811 140 E CB -0.325 29.381 29.700 0.010 0.000 0.746 140 E HN 0.629 nan 8.360 nan 0.000 0.466 141 A N 0.587 123.429 122.820 0.038 0.000 1.929 141 A HA -0.124 4.196 4.320 0.000 0.000 0.216 141 A C 2.092 179.782 177.584 0.176 0.000 1.176 141 A CA 0.966 53.047 52.037 0.074 0.000 0.628 141 A CB -0.317 18.747 19.000 0.106 0.000 0.816 141 A HN 0.122 nan 8.150 nan 0.000 0.444 142 M N -0.841 118.854 119.600 0.159 0.000 2.108 142 M HA -0.189 4.291 4.480 0.000 0.000 0.261 142 M C 2.135 178.551 176.300 0.193 0.000 1.066 142 M CA 1.918 57.336 55.300 0.195 0.000 1.107 142 M CB -0.331 32.249 32.600 -0.033 0.000 1.356 142 M HN 0.589 nan 8.290 nan 0.000 0.406 143 E N 0.526 120.768 120.200 0.070 0.000 2.160 143 E HA -0.212 4.138 4.350 0.000 0.000 0.195 143 E C 1.886 178.494 176.600 0.014 0.000 0.991 143 E CA 1.112 57.535 56.400 0.039 0.000 0.810 143 E CB 0.089 29.803 29.700 0.023 0.000 0.742 143 E HN 0.464 nan 8.360 nan 0.000 0.466 144 R N -0.811 119.646 120.500 -0.071 0.000 2.237 144 R HA -0.086 4.254 4.340 0.000 0.000 0.219 144 R C 1.412 177.520 176.300 -0.321 0.000 1.080 144 R CA 0.727 56.688 56.100 -0.232 0.000 0.995 144 R CB -0.050 30.031 30.300 -0.366 0.000 0.875 144 R HN 0.204 nan 8.270 nan 0.000 0.462 145 F N -0.193 119.761 119.950 0.007 0.000 2.765 145 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 145 F C 1.720 177.532 175.800 0.019 0.000 1.111 145 F CA -0.150 57.859 58.000 0.014 0.000 1.359 145 F CB -0.035 38.974 39.000 0.015 0.000 1.097 145 F HN -0.041 nan 8.300 nan 0.000 0.577 146 G N -0.257 108.627 108.800 0.140 0.000 2.543 146 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 146 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 146 G C -0.526 174.415 174.900 0.069 0.000 1.310 146 G CA -0.005 45.155 45.100 0.100 0.000 1.025 146 G HN 0.204 nan 8.290 nan 0.000 0.502 147 S N -2.109 113.630 115.700 0.065 0.000 2.625 147 S HA 0.445 4.915 4.470 0.000 0.000 0.271 147 S C 0.768 175.403 174.600 0.058 0.000 1.161 147 S CA -0.787 57.445 58.200 0.053 0.000 0.820 147 S CB 2.009 65.239 63.200 0.050 0.000 1.137 147 S HN 0.337 nan 8.310 nan 0.000 0.470 148 R N 1.978 122.506 120.500 0.047 0.000 2.117 148 R HA -0.093 4.247 4.340 0.000 0.000 0.243 148 R C 1.676 178.009 176.300 0.054 0.000 1.143 148 R CA 2.253 58.381 56.100 0.047 0.000 0.968 148 R CB -1.382 28.932 30.300 0.023 0.000 0.863 148 R HN 0.888 nan 8.270 nan 0.000 0.444 149 N N -1.110 117.618 118.700 0.048 0.000 2.398 149 N HA 0.034 4.774 4.740 0.000 0.000 0.188 149 N C 0.964 176.510 175.510 0.060 0.000 1.122 149 N CA 1.137 54.217 53.050 0.050 0.000 0.866 149 N CB 0.333 38.843 38.487 0.039 0.000 0.970 149 N HN 0.250 nan 8.380 nan 0.000 0.462 150 G N 0.100 108.938 108.800 0.064 0.000 2.234 150 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 150 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 150 G C -0.026 174.908 174.900 0.058 0.000 0.997 150 G CA 0.134 45.268 45.100 0.056 0.000 0.623 150 G HN 0.561 nan 8.290 nan 0.000 0.514 151 K N 2.600 123.039 120.400 0.065 0.000 2.484 151 K HA 0.418 4.738 4.320 0.000 0.000 0.280 151 K C 1.127 177.777 176.600 0.083 0.000 1.013 151 K CA 0.840 57.171 56.287 0.073 0.000 1.029 151 K CB 0.268 32.806 32.500 0.064 0.000 0.902 151 K HN 0.440 nan 8.250 nan 0.000 0.481 152 T N 0.305 114.916 114.554 0.095 0.000 2.909 152 T HA 0.127 4.477 4.350 0.000 0.000 0.289 152 T C 1.102 175.872 174.700 0.117 0.000 1.005 152 T CA -0.404 61.767 62.100 0.118 0.000 1.084 152 T CB 1.591 70.528 68.868 0.116 0.000 0.975 152 T HN 0.545 nan 8.240 nan 0.000 0.509 153 S N 0.972 116.771 115.700 0.165 0.000 2.501 153 S HA 0.217 4.687 4.470 0.000 0.000 0.220 153 S C 0.485 175.166 174.600 0.135 0.000 0.997 153 S CA -0.114 58.180 58.200 0.158 0.000 0.919 153 S CB -0.239 63.078 63.200 0.195 0.000 0.778 153 S HN 0.739 nan 8.310 nan 0.000 0.523 154 K N 0.431 120.888 120.400 0.096 0.000 2.482 154 K HA 0.388 4.708 4.320 0.000 0.000 0.257 154 K C -1.166 175.387 176.600 -0.078 0.000 0.969 154 K CA -0.883 55.375 56.287 -0.048 0.000 0.842 154 K CB 1.346 33.704 32.500 -0.236 0.000 1.359 154 K HN -0.173 nan 8.250 nan 0.000 0.441 155 K N 2.667 123.021 120.400 -0.076 0.000 2.294 155 K HA 0.160 4.480 4.320 0.000 0.000 0.288 155 K C -0.315 176.248 176.600 -0.061 0.000 1.072 155 K CA -0.056 56.208 56.287 -0.038 0.000 0.960 155 K CB 0.036 32.520 32.500 -0.027 0.000 1.043 155 K HN 0.392 nan 8.250 nan 0.000 0.455 156 I N 3.111 123.679 120.570 -0.004 0.000 2.312 156 I HA 0.135 4.306 4.170 0.000 0.000 0.291 156 I C 0.707 176.929 176.117 0.175 0.000 1.031 156 I CA -0.070 61.249 61.300 0.032 0.000 1.293 156 I CB 0.752 38.778 38.000 0.043 0.000 1.403 156 I HN 0.282 nan 8.210 nan 0.000 0.484 157 T N 6.990 121.626 114.554 0.136 0.000 2.893 157 T HA 0.599 4.949 4.350 0.000 0.000 0.291 157 T C 0.034 174.823 174.700 0.149 0.000 1.028 157 T CA -0.440 61.740 62.100 0.134 0.000 0.995 157 T CB 1.640 70.538 68.868 0.051 0.000 1.051 157 T HN 0.295 nan 8.240 nan 0.000 0.470 158 I N 3.720 124.346 120.570 0.093 0.000 2.260 158 I HA 0.253 4.423 4.170 0.000 0.000 0.297 158 I C 1.516 177.637 176.117 0.006 0.000 1.143 158 I CA -0.343 60.962 61.300 0.008 0.000 1.271 158 I CB 0.790 38.646 38.000 -0.240 0.000 1.461 158 I HN 0.798 nan 8.210 nan 0.000 0.530 159 A N 4.066 126.916 122.820 0.051 0.000 1.969 159 A HA -0.100 4.220 4.320 0.000 0.000 0.218 159 A C 0.753 178.367 177.584 0.049 0.000 1.169 159 A CA 1.424 53.489 52.037 0.047 0.000 0.635 159 A CB -0.102 18.935 19.000 0.061 0.000 0.810 159 A HN 0.644 nan 8.150 nan 0.000 0.445 160 D N -3.222 117.224 120.400 0.076 0.000 2.654 160 D HA 0.515 5.155 4.640 0.000 0.000 0.231 160 D C -1.272 175.049 176.300 0.035 0.000 1.239 160 D CA 0.175 54.228 54.000 0.089 0.000 0.790 160 D CB 1.856 42.777 40.800 0.203 0.000 1.480 160 D HN 0.519 nan 8.370 nan 0.000 0.442 161 C N 0.541 119.745 119.300 -0.160 0.000 3.285 161 C HA 1.110 5.570 4.460 0.000 0.000 0.325 161 C C 0.089 174.627 174.990 -0.754 0.000 1.304 161 C CA -0.072 58.604 59.018 -0.569 0.000 1.319 161 C CB 1.149 28.751 27.740 -0.230 0.000 1.640 161 C HN 0.818 nan 8.230 nan 0.000 0.477 162 G N 0.334 108.396 108.800 -1.230 0.000 2.427 162 G HA2 0.536 4.497 3.960 0.000 0.000 0.306 162 G HA3 0.536 4.497 3.960 0.000 0.000 0.306 162 G C -2.345 172.434 174.900 -0.202 0.000 1.280 162 G CA -0.418 44.401 45.100 -0.467 0.000 0.837 162 G HN 1.094 nan 8.290 nan 0.000 0.482 163 Q N -0.298 119.557 119.800 0.091 0.000 2.245 163 Q HA 0.716 5.056 4.340 0.000 0.000 0.256 163 Q C -0.569 175.584 176.000 0.255 0.000 0.942 163 Q CA -0.623 55.275 55.803 0.157 0.000 0.896 163 Q CB 1.407 30.190 28.738 0.074 0.000 1.272 163 Q HN 0.482 nan 8.270 nan 0.000 0.442 164 L N 0.000 121.361 121.223 0.230 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.927 54.840 0.145 0.000 0.813 164 L CB 0.000 42.130 42.059 0.119 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502