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 2gf6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENIEYVFEDV VRIYDTDAQG IAHYAAYYRF FTNTIEKFIK EKVGIPYPIV DATA SEQUENCE NENLWFVIAE SHAIYHRPVK LGDKLTVLLN PKILSNKTIK FEFKVLKDGE DATA SEQUENCE LTTEGYVIQI AINPKIWKST EXPKEIXDKL SIK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.665 176.600 0.108 0.000 1.382 2 E CA 0.000 56.443 56.400 0.071 0.000 0.976 2 E CB 0.000 29.735 29.700 0.058 0.000 0.812 3 N N 0.894 119.695 118.700 0.169 0.000 2.693 3 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 3 N C 0.760 176.406 175.510 0.228 0.000 1.119 3 N CA 1.003 54.244 53.050 0.318 0.000 0.717 3 N CB -1.144 37.535 38.487 0.321 0.000 1.071 3 N HN 0.628 nan 8.380 nan 0.000 0.555 4 I N 0.894 121.525 120.570 0.102 0.000 2.493 4 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 4 I C 1.552 177.684 176.117 0.026 0.000 1.160 4 I CA 1.498 62.835 61.300 0.062 0.000 1.445 4 I CB -0.016 38.004 38.000 0.033 0.000 1.086 4 I HN 0.154 nan 8.210 nan 0.000 0.433 5 E N -0.728 119.419 120.200 -0.089 0.000 2.265 5 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 5 E C 1.303 177.858 176.600 -0.075 0.000 0.996 5 E CA 1.319 57.625 56.400 -0.157 0.000 0.832 5 E CB -0.440 29.049 29.700 -0.351 0.000 0.756 5 E HN 0.606 nan 8.360 nan 0.000 0.491 6 Y N -0.513 119.899 120.300 0.186 0.000 2.462 6 Y HA 0.204 4.754 4.550 -0.000 0.000 0.261 6 Y C 0.228 176.191 175.900 0.106 0.000 1.146 6 Y CA -0.330 57.839 58.100 0.116 0.000 1.283 6 Y CB 0.702 39.202 38.460 0.065 0.000 1.090 6 Y HN -0.201 nan 8.280 nan 0.000 0.526 7 V N 0.985 121.032 119.914 0.222 0.000 2.417 7 V HA 0.301 4.420 4.120 -0.000 0.000 0.291 7 V C -1.075 175.144 176.094 0.208 0.000 1.024 7 V CA -0.979 61.428 62.300 0.180 0.000 0.861 7 V CB 1.641 33.535 31.823 0.119 0.000 0.985 7 V HN -0.006 nan 8.190 nan 0.000 0.436 8 F N 3.482 123.451 119.950 0.033 0.000 2.556 8 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 8 F C -0.142 175.651 175.800 -0.011 0.000 1.106 8 F CA -0.434 57.571 58.000 0.007 0.000 0.911 8 F CB 1.935 40.937 39.000 0.003 0.000 1.190 8 F HN 0.560 nan 8.300 nan 0.000 0.448 9 E N 4.146 123.868 120.200 -0.797 0.000 2.195 9 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 9 E C -1.535 174.583 176.600 -0.803 0.000 0.923 9 E CA -0.933 55.114 56.400 -0.588 0.000 0.790 9 E CB 2.470 31.964 29.700 -0.344 0.000 1.155 9 E HN 0.490 nan 8.360 nan 0.000 0.402 10 D N 0.681 120.833 120.400 -0.413 0.000 2.626 10 D HA 0.469 5.108 4.640 -0.000 0.000 0.278 10 D C -1.769 174.407 176.300 -0.208 0.000 1.211 10 D CA -0.599 53.254 54.000 -0.245 0.000 0.903 10 D CB 2.644 43.449 40.800 0.008 0.000 1.408 10 D HN 0.207 nan 8.370 nan 0.000 0.454 11 V N 1.114 120.952 119.914 -0.126 0.000 2.709 11 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 11 V C -0.769 175.270 176.094 -0.092 0.000 1.062 11 V CA -0.521 61.703 62.300 -0.126 0.000 0.901 11 V CB 1.921 33.688 31.823 -0.093 0.000 1.003 11 V HN 0.367 nan 8.190 nan 0.000 0.425 12 V N 7.222 127.063 119.914 -0.122 0.000 2.508 12 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 12 V C 0.392 176.396 176.094 -0.151 0.000 1.041 12 V CA -0.113 62.137 62.300 -0.084 0.000 1.016 12 V CB 1.043 32.812 31.823 -0.089 0.000 0.984 12 V HN 0.903 nan 8.190 nan 0.000 0.478 13 R N 2.475 122.816 120.500 -0.266 0.000 2.856 13 R HA 0.505 4.845 4.340 -0.000 0.000 0.258 13 R C 0.898 176.915 176.300 -0.472 0.000 1.066 13 R CA -0.785 55.024 56.100 -0.485 0.000 1.045 13 R CB 0.874 30.565 30.300 -1.015 0.000 1.178 13 R HN 0.567 nan 8.270 nan 0.000 0.499 14 I N 1.255 121.586 120.570 -0.399 0.000 2.286 14 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 14 I C 1.123 177.160 176.117 -0.134 0.000 1.115 14 I CA 1.612 62.795 61.300 -0.195 0.000 1.392 14 I CB -0.188 37.767 38.000 -0.075 0.000 1.065 14 I HN 0.774 nan 8.210 nan 0.000 0.418 15 Y N -1.281 119.019 120.300 0.000 0.000 2.578 15 Y HA 0.147 4.697 4.550 -0.000 0.000 0.297 15 Y C 1.477 177.375 175.900 -0.003 0.000 1.176 15 Y CA 0.125 58.240 58.100 0.026 0.000 1.315 15 Y CB -1.450 37.026 38.460 0.027 0.000 1.031 15 Y HN 0.150 nan 8.280 nan 0.000 0.524 16 D N 0.728 120.997 120.400 -0.219 0.000 2.340 16 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 16 D C 0.586 176.446 176.300 -0.733 0.000 1.039 16 D CA 0.894 54.642 54.000 -0.420 0.000 0.866 16 D CB 0.215 40.843 40.800 -0.286 0.000 0.913 16 D HN 0.499 nan 8.370 nan 0.000 0.523 17 T N -0.995 113.360 114.554 -0.331 0.000 2.942 17 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 17 T C -0.404 174.353 174.700 0.095 0.000 1.044 17 T CA -0.893 61.113 62.100 -0.157 0.000 1.023 17 T CB 2.801 71.624 68.868 -0.076 0.000 1.123 17 T HN -0.115 nan 8.240 nan 0.000 0.512 18 D N -0.139 120.337 120.400 0.127 0.000 2.727 18 D HA 0.563 5.203 4.640 -0.000 0.000 0.264 18 D C 1.292 177.634 176.300 0.070 0.000 1.101 18 D CA -0.632 53.452 54.000 0.141 0.000 1.122 18 D CB 0.606 41.506 40.800 0.168 0.000 1.390 18 D HN 0.642 nan 8.370 nan 0.000 0.606 19 A N -0.986 121.866 122.820 0.053 0.000 2.178 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 19 A C 1.604 179.205 177.584 0.028 0.000 1.157 19 A CA 1.108 53.165 52.037 0.033 0.000 0.689 19 A CB -0.871 18.144 19.000 0.024 0.000 0.787 19 A HN 0.536 nan 8.150 nan 0.000 0.465 20 Q N -1.213 118.608 119.800 0.035 0.000 2.466 20 Q HA 0.200 4.540 4.340 -0.000 0.000 0.210 20 Q C 1.154 177.170 176.000 0.027 0.000 0.961 20 Q CA 0.291 56.112 55.803 0.030 0.000 0.953 20 Q CB -0.126 28.631 28.738 0.033 0.000 1.011 20 Q HN 0.841 nan 8.270 nan 0.000 0.516 21 G N 1.898 110.712 108.800 0.023 0.000 2.153 21 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 21 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 21 G C 0.187 175.094 174.900 0.011 0.000 0.994 21 G CA 0.817 45.924 45.100 0.012 0.000 0.698 21 G HN 0.515 nan 8.290 nan 0.000 0.521 22 I N -3.699 116.883 120.570 0.019 0.000 3.074 22 I HA 0.881 5.050 4.170 -0.000 0.000 0.310 22 I C 0.362 176.482 176.117 0.005 0.000 1.153 22 I CA -1.309 60.008 61.300 0.028 0.000 0.993 22 I CB 1.810 39.849 38.000 0.065 0.000 1.237 22 I HN 0.481 nan 8.210 nan 0.000 0.443 23 A N 2.089 124.908 122.820 -0.002 0.000 2.511 23 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 23 A C -0.230 177.384 177.584 0.050 0.000 1.069 23 A CA 0.238 52.212 52.037 -0.104 0.000 0.763 23 A CB -0.546 18.366 19.000 -0.147 0.000 1.001 23 A HN 0.944 nan 8.150 nan 0.000 0.498 24 H N -0.362 118.759 119.070 0.084 0.000 2.523 24 H HA 0.417 4.973 4.556 -0.000 0.000 0.345 24 H C 0.680 176.156 175.328 0.247 0.000 1.261 24 H CA -0.681 55.448 56.048 0.135 0.000 1.343 24 H CB -0.220 29.591 29.762 0.080 0.000 1.650 24 H HN 0.562 nan 8.280 nan 0.000 0.591 25 Y N 0.610 121.098 120.300 0.313 0.000 2.139 25 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 25 Y C 2.526 178.606 175.900 0.300 0.000 1.179 25 Y CA 2.948 61.206 58.100 0.263 0.000 1.161 25 Y CB -0.751 37.764 38.460 0.091 0.000 0.970 25 Y HN 0.775 nan 8.280 nan 0.000 0.511 26 A N -0.331 122.708 122.820 0.364 0.000 2.016 26 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 26 A C 2.343 179.962 177.584 0.059 0.000 1.162 26 A CA 1.095 53.213 52.037 0.135 0.000 0.662 26 A CB -1.218 17.793 19.000 0.019 0.000 0.812 26 A HN 0.565 nan 8.150 nan 0.000 0.450 27 A N -0.923 121.964 122.820 0.113 0.000 1.940 27 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 27 A C 2.005 178.928 177.584 -1.101 0.000 1.176 27 A CA 1.580 53.284 52.037 -0.554 0.000 0.631 27 A CB -0.806 17.775 19.000 -0.700 0.000 0.814 27 A HN 0.579 nan 8.150 nan 0.000 0.446 28 Y N -2.243 117.815 120.300 -0.403 0.000 2.293 28 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 28 Y C 2.255 177.796 175.900 -0.598 0.000 1.137 28 Y CA 1.532 59.510 58.100 -0.203 0.000 1.202 28 Y CB -0.632 37.961 38.460 0.222 0.000 0.990 28 Y HN 0.530 nan 8.280 nan 0.000 0.537 29 Y N 0.845 120.681 120.300 -0.773 0.000 2.242 29 Y HA -0.224 4.326 4.550 -0.001 0.000 0.291 29 Y C 2.677 177.960 175.900 -1.028 0.000 1.137 29 Y CA 1.550 58.811 58.100 -1.398 0.000 1.181 29 Y CB -0.288 37.762 38.460 -0.684 0.000 0.989 29 Y HN -0.036 nan 8.280 nan 0.000 0.527 30 R N -0.744 119.359 120.500 -0.662 0.000 2.081 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 30 R C 1.874 177.872 176.300 -0.503 0.000 1.131 30 R CA 2.070 57.839 56.100 -0.551 0.000 0.960 30 R CB -0.471 29.550 30.300 -0.467 0.000 0.856 30 R HN 0.345 nan 8.270 nan 0.000 0.436 31 F N 0.361 120.105 119.950 -0.344 0.000 2.113 31 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 31 F C 2.082 177.692 175.800 -0.318 0.000 1.103 31 F CA 0.867 58.734 58.000 -0.221 0.000 1.248 31 F CB -1.180 37.750 39.000 -0.117 0.000 0.999 31 F HN 0.112 nan 8.300 nan 0.000 0.475 32 F N -0.338 119.456 119.950 -0.260 0.000 2.293 32 F HA 0.051 4.578 4.527 0.000 0.000 0.297 32 F C 2.049 177.575 175.800 -0.457 0.000 1.089 32 F CA 1.089 58.815 58.000 -0.456 0.000 1.377 32 F CB -2.141 36.360 39.000 -0.832 0.000 1.051 32 F HN -0.177 nan 8.300 nan 0.000 0.511 33 T N 1.320 115.617 114.554 -0.429 0.000 2.684 33 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 33 T C 1.681 176.151 174.700 -0.384 0.000 1.036 33 T CA 1.846 63.712 62.100 -0.390 0.000 1.148 33 T CB -0.483 67.957 68.868 -0.712 0.000 0.863 33 T HN 0.276 nan 8.240 nan 0.000 0.436 34 N N 0.887 119.308 118.700 -0.466 0.000 2.104 34 N HA -0.083 4.656 4.740 -0.000 0.000 0.190 34 N C 2.093 177.044 175.510 -0.931 0.000 1.024 34 N CA 1.481 54.135 53.050 -0.661 0.000 0.853 34 N CB -0.866 37.171 38.487 -0.750 0.000 1.008 34 N HN 0.390 nan 8.380 nan 0.000 0.424 35 T N 1.614 115.689 114.554 -0.798 0.000 2.708 35 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 35 T C 2.142 176.609 174.700 -0.388 0.000 1.037 35 T CA 0.754 62.531 62.100 -0.540 0.000 1.146 35 T CB -0.177 68.579 68.868 -0.187 0.000 0.865 35 T HN 0.173 nan 8.240 nan 0.000 0.435 36 I N 0.794 121.072 120.570 -0.486 0.000 2.252 36 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 36 I C 2.745 178.389 176.117 -0.789 0.000 1.102 36 I CA 1.254 62.104 61.300 -0.750 0.000 1.385 36 I CB -0.332 36.971 38.000 -1.161 0.000 1.064 36 I HN 0.314 nan 8.210 nan 0.000 0.414 37 E N 1.500 121.277 120.200 -0.704 0.000 2.085 37 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 37 E C 2.244 178.675 176.600 -0.282 0.000 0.994 37 E CA 1.545 57.678 56.400 -0.445 0.000 0.801 37 E CB 0.009 29.616 29.700 -0.155 0.000 0.743 37 E HN 0.302 nan 8.360 nan 0.000 0.453 38 K N -0.288 119.956 120.400 -0.261 0.000 2.057 38 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 38 K C 2.102 178.640 176.600 -0.104 0.000 1.050 38 K CA 1.290 57.497 56.287 -0.134 0.000 0.935 38 K CB -0.345 32.117 32.500 -0.064 0.000 0.715 38 K HN 0.159 nan 8.250 nan 0.000 0.439 39 F N 1.958 121.763 119.950 -0.241 0.000 2.065 39 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 39 F C 1.817 177.503 175.800 -0.190 0.000 1.112 39 F CA 1.414 59.283 58.000 -0.218 0.000 1.212 39 F CB -0.222 38.660 39.000 -0.197 0.000 0.975 39 F HN -0.018 nan 8.300 nan 0.000 0.476 40 I N 0.917 121.279 120.570 -0.347 0.000 2.226 40 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 40 I C 2.454 178.401 176.117 -0.283 0.000 1.100 40 I CA 1.505 62.585 61.300 -0.366 0.000 1.374 40 I CB -1.419 36.452 38.000 -0.216 0.000 1.057 40 I HN 0.297 nan 8.210 nan 0.000 0.413 41 K N 1.210 121.489 120.400 -0.202 0.000 2.002 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 41 K C 1.934 178.438 176.600 -0.160 0.000 1.048 41 K CA 1.704 57.913 56.287 -0.129 0.000 0.930 41 K CB 0.022 32.471 32.500 -0.085 0.000 0.714 41 K HN 0.341 nan 8.250 nan 0.000 0.438 42 E N -0.025 120.051 120.200 -0.206 0.000 2.107 42 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 42 E C 1.969 178.412 176.600 -0.262 0.000 0.982 42 E CA 0.984 57.266 56.400 -0.195 0.000 0.809 42 E CB 0.103 29.703 29.700 -0.167 0.000 0.756 42 E HN 0.108 nan 8.360 nan 0.000 0.459 43 K N 0.346 120.475 120.400 -0.452 0.000 2.166 43 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 43 K C 1.601 178.037 176.600 -0.274 0.000 1.052 43 K CA 0.812 56.829 56.287 -0.449 0.000 0.969 43 K CB 0.401 32.370 32.500 -0.886 0.000 0.761 43 K HN -0.042 nan 8.250 nan 0.000 0.459 44 V N -1.162 118.597 119.914 -0.258 0.000 3.379 44 V HA 0.291 4.411 4.120 -0.000 0.000 0.249 44 V C 0.973 177.025 176.094 -0.068 0.000 1.184 44 V CA 0.326 62.556 62.300 -0.117 0.000 1.106 44 V CB 0.269 32.053 31.823 -0.065 0.000 0.826 44 V HN 0.441 nan 8.190 nan 0.000 0.465 45 G N 2.071 110.819 108.800 -0.087 0.000 2.225 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 45 G C -0.089 174.806 174.900 -0.009 0.000 1.060 45 G CA 0.630 45.702 45.100 -0.047 0.000 0.833 45 G HN 0.825 nan 8.290 nan 0.000 0.498 46 I N -3.450 117.125 120.570 0.008 0.000 3.074 46 I HA 0.861 5.031 4.170 -0.000 0.000 0.310 46 I C -2.349 173.811 176.117 0.072 0.000 1.153 46 I CA -3.290 58.043 61.300 0.054 0.000 0.993 46 I CB 2.125 40.186 38.000 0.101 0.000 1.237 46 I HN -0.082 nan 8.210 nan 0.000 0.443 47 P HA 0.195 nan 4.420 nan 0.000 0.274 47 P C -1.726 175.689 177.300 0.193 0.000 1.231 47 P CA 0.303 63.465 63.100 0.104 0.000 0.790 47 P CB 0.471 32.212 31.700 0.067 0.000 0.951 48 Y N 2.375 122.682 120.300 0.013 0.000 2.479 48 Y HA 0.443 4.993 4.550 -0.001 0.000 0.338 48 Y C -2.206 173.679 175.900 -0.026 0.000 1.055 48 Y CA -2.070 56.047 58.100 0.030 0.000 1.023 48 Y CB 1.928 40.356 38.460 -0.052 0.000 1.287 48 Y HN 0.194 nan 8.280 nan 0.000 0.447 49 P HA 0.263 nan 4.420 nan 0.000 0.261 49 P C -0.435 176.730 177.300 -0.225 0.000 1.268 49 P CA 0.654 63.326 63.100 -0.713 0.000 0.833 49 P CB 0.737 31.931 31.700 -0.844 0.000 1.231 50 I N 0.632 121.040 120.570 -0.270 0.000 2.306 50 I HA 0.088 4.258 4.170 -0.000 0.000 0.288 50 I C 1.426 177.549 176.117 0.011 0.000 1.036 50 I CA -0.582 60.544 61.300 -0.291 0.000 1.221 50 I CB 1.933 39.634 38.000 -0.498 0.000 1.385 50 I HN -0.298 nan 8.210 nan 0.000 0.472 51 V N 5.437 125.439 119.914 0.148 0.000 2.331 51 V HA -0.040 4.080 4.120 -0.000 0.000 0.242 51 V C 0.495 176.674 176.094 0.142 0.000 1.034 51 V CA 1.251 63.649 62.300 0.164 0.000 1.027 51 V CB -0.818 31.116 31.823 0.184 0.000 0.667 51 V HN 0.975 nan 8.190 nan 0.000 0.457 52 N N -1.141 117.670 118.700 0.186 0.000 3.277 52 N HA 0.110 4.849 4.740 -0.000 0.000 0.278 52 N C 0.463 176.104 175.510 0.219 0.000 1.544 52 N CA -0.154 52.991 53.050 0.159 0.000 0.869 52 N CB 0.469 39.012 38.487 0.092 0.000 1.584 52 N HN 0.186 nan 8.380 nan 0.000 0.564 53 E N -0.873 119.412 120.200 0.141 0.000 2.204 53 E HA -0.165 4.184 4.350 -0.000 0.000 0.195 53 E C 0.102 176.671 176.600 -0.052 0.000 0.990 53 E CA 1.187 57.646 56.400 0.098 0.000 0.821 53 E CB -0.408 29.326 29.700 0.057 0.000 0.750 53 E HN 0.481 nan 8.360 nan 0.000 0.477 54 N N 0.197 118.870 118.700 -0.044 0.000 2.280 54 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 54 N C -0.593 174.834 175.510 -0.140 0.000 1.109 54 N CA 0.167 53.150 53.050 -0.112 0.000 0.855 54 N CB 0.871 39.319 38.487 -0.066 0.000 0.974 54 N HN 0.150 nan 8.380 nan 0.000 0.482 55 L N 0.657 121.844 121.223 -0.060 0.000 2.555 55 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 55 L C -1.974 174.994 176.870 0.164 0.000 0.972 55 L CA -0.480 54.328 54.840 -0.053 0.000 0.876 55 L CB 0.971 42.997 42.059 -0.055 0.000 1.216 55 L HN -0.150 nan 8.230 nan 0.000 0.415 56 W N 3.791 124.923 121.300 -0.280 0.000 2.799 56 W HA 0.594 5.254 4.660 -0.000 0.000 0.349 56 W C -0.919 175.344 176.519 -0.425 0.000 1.100 56 W CA -1.165 56.029 57.345 -0.250 0.000 1.174 56 W CB 1.537 30.893 29.460 -0.174 0.000 1.427 56 W HN 0.199 nan 8.180 nan 0.000 0.547 57 F N 2.045 122.073 119.950 0.129 0.000 2.427 57 F HA 0.534 5.061 4.527 -0.001 0.000 0.346 57 F C 0.378 176.216 175.800 0.062 0.000 1.120 57 F CA -1.080 56.976 58.000 0.093 0.000 1.033 57 F CB 1.107 40.183 39.000 0.126 0.000 1.126 57 F HN 0.014 nan 8.300 nan 0.000 0.462 58 V N 2.218 122.281 119.914 0.248 0.000 2.735 58 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 58 V C -0.340 175.905 176.094 0.252 0.000 1.061 58 V CA -1.132 61.300 62.300 0.219 0.000 0.913 58 V CB 1.692 33.613 31.823 0.163 0.000 1.005 58 V HN 0.609 nan 8.190 nan 0.000 0.428 59 I N 4.041 124.771 120.570 0.268 0.000 2.533 59 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 59 I C 1.361 177.618 176.117 0.234 0.000 1.109 59 I CA 0.592 62.057 61.300 0.275 0.000 1.412 59 I CB 1.550 39.733 38.000 0.305 0.000 1.396 59 I HN 0.920 nan 8.210 nan 0.000 0.543 60 A N 5.342 128.292 122.820 0.216 0.000 2.140 60 A HA 0.203 4.523 4.320 -0.000 0.000 0.209 60 A C 0.613 178.307 177.584 0.183 0.000 1.181 60 A CA 0.440 52.586 52.037 0.181 0.000 0.824 60 A CB 0.232 19.323 19.000 0.152 0.000 0.879 60 A HN 0.784 nan 8.150 nan 0.000 0.480 61 E N -0.346 119.983 120.200 0.214 0.000 2.400 61 E HA 0.447 4.796 4.350 -0.000 0.000 0.285 61 E C -1.536 175.207 176.600 0.238 0.000 1.005 61 E CA -0.252 56.284 56.400 0.225 0.000 0.816 61 E CB 1.466 31.319 29.700 0.254 0.000 1.220 61 E HN 0.232 nan 8.360 nan 0.000 0.426 62 S N 3.129 118.928 115.700 0.165 0.000 2.549 62 S HA 0.582 5.052 4.470 -0.000 0.000 0.280 62 S C -1.134 173.411 174.600 -0.091 0.000 1.109 62 S CA -0.803 57.425 58.200 0.047 0.000 0.905 62 S CB 1.723 65.007 63.200 0.141 0.000 1.081 62 S HN 0.578 nan 8.310 nan 0.000 0.477 63 H N 0.382 119.114 119.070 -0.563 0.000 2.954 63 H HA 0.675 5.231 4.556 0.000 0.000 0.361 63 H C -1.607 173.408 175.328 -0.522 0.000 1.122 63 H CA -0.545 55.139 56.048 -0.608 0.000 1.217 63 H CB 1.896 31.004 29.762 -1.091 0.000 1.776 63 H HN 1.136 nan 8.280 nan 0.000 0.533 64 A N 5.020 127.244 122.820 -0.993 0.000 2.574 64 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 64 A C -1.551 175.397 177.584 -1.060 0.000 1.062 64 A CA -0.620 50.844 52.037 -0.954 0.000 0.686 64 A CB 1.509 20.073 19.000 -0.727 0.000 1.285 64 A HN 0.531 nan 8.150 nan 0.000 0.403 65 I N 1.262 121.262 120.570 -0.949 0.000 2.436 65 I HA 0.370 4.539 4.170 -0.000 0.000 0.289 65 I C -1.513 174.111 176.117 -0.822 0.000 1.010 65 I CA -0.428 60.434 61.300 -0.729 0.000 1.098 65 I CB 1.797 39.473 38.000 -0.540 0.000 1.266 65 I HN 0.641 nan 8.210 nan 0.000 0.434 66 Y N 4.879 124.977 120.300 -0.336 0.000 2.587 66 Y HA 0.319 4.868 4.550 -0.000 0.000 0.328 66 Y C 1.213 177.015 175.900 -0.162 0.000 0.980 66 Y CA -0.627 57.336 58.100 -0.227 0.000 1.272 66 Y CB 0.189 38.544 38.460 -0.175 0.000 1.094 66 Y HN 0.525 nan 8.280 nan 0.000 0.503 67 H N 1.809 120.926 119.070 0.078 0.000 2.403 67 H HA 0.208 4.764 4.556 -0.000 0.000 0.298 67 H C 0.382 175.762 175.328 0.086 0.000 1.059 67 H CA 0.977 57.064 56.048 0.065 0.000 1.363 67 H CB 0.565 30.348 29.762 0.035 0.000 1.410 67 H HN 0.444 nan 8.280 nan 0.000 0.528 68 R N 0.239 120.884 120.500 0.240 0.000 2.740 68 R HA 0.301 4.640 4.340 -0.000 0.000 0.273 68 R C -2.619 173.799 176.300 0.196 0.000 0.998 68 R CA -1.768 54.440 56.100 0.179 0.000 0.900 68 R CB 2.546 32.934 30.300 0.146 0.000 1.223 68 R HN 0.046 nan 8.270 nan 0.000 0.466 69 P HA 0.170 nan 4.420 nan 0.000 0.276 69 P C -0.729 176.666 177.300 0.159 0.000 1.244 69 P CA -0.425 62.778 63.100 0.171 0.000 0.801 69 P CB 1.196 32.962 31.700 0.111 0.000 1.006 70 V N -1.200 118.818 119.914 0.174 0.000 2.769 70 V HA 0.689 4.809 4.120 -0.000 0.000 0.312 70 V C -0.298 175.820 176.094 0.039 0.000 1.061 70 V CA -0.878 61.474 62.300 0.087 0.000 0.931 70 V CB 1.979 33.837 31.823 0.057 0.000 1.010 70 V HN 0.450 nan 8.190 nan 0.000 0.433 71 K N 2.046 122.446 120.400 -0.000 0.000 2.378 71 K HA 0.663 4.982 4.320 -0.000 0.000 0.244 71 K C -1.159 175.413 176.600 -0.046 0.000 1.039 71 K CA -1.178 55.099 56.287 -0.017 0.000 0.863 71 K CB 2.154 34.649 32.500 -0.007 0.000 1.326 71 K HN 0.687 nan 8.250 nan 0.000 0.460 72 L N 1.303 122.495 121.223 -0.052 0.000 2.513 72 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 72 L C 0.902 177.732 176.870 -0.067 0.000 1.187 72 L CA 1.989 56.786 54.840 -0.073 0.000 0.895 72 L CB -0.293 41.726 42.059 -0.067 0.000 1.147 72 L HN 0.946 nan 8.230 nan 0.000 0.483 73 G N 2.596 111.347 108.800 -0.081 0.000 2.258 73 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 73 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 73 G C 0.175 175.031 174.900 -0.073 0.000 1.006 73 G CA 0.069 45.126 45.100 -0.071 0.000 0.620 73 G HN 0.660 nan 8.290 nan 0.000 0.511 74 D N 1.880 122.234 120.400 -0.075 0.000 2.455 74 D HA 0.384 5.024 4.640 -0.000 0.000 0.241 74 D C 0.787 177.021 176.300 -0.110 0.000 1.138 74 D CA 0.542 54.494 54.000 -0.079 0.000 0.877 74 D CB 0.660 41.418 40.800 -0.071 0.000 1.187 74 D HN 0.411 nan 8.370 nan 0.000 0.451 75 K N 1.804 122.142 120.400 -0.102 0.000 2.174 75 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 75 K C -0.242 176.272 176.600 -0.143 0.000 1.015 75 K CA -0.517 55.694 56.287 -0.127 0.000 0.933 75 K CB 1.073 33.511 32.500 -0.103 0.000 1.025 75 K HN 0.274 nan 8.250 nan 0.000 0.463 76 L N 1.060 122.167 121.223 -0.194 0.000 2.371 76 L HA 0.472 4.811 4.340 -0.000 0.000 0.262 76 L C -0.427 176.350 176.870 -0.156 0.000 1.006 76 L CA -0.945 53.778 54.840 -0.195 0.000 0.818 76 L CB 2.390 44.240 42.059 -0.350 0.000 1.354 76 L HN 0.538 nan 8.230 nan 0.000 0.415 77 T N 1.365 115.869 114.554 -0.082 0.000 2.809 77 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 77 T C -0.428 174.296 174.700 0.040 0.000 0.992 77 T CA -0.391 61.689 62.100 -0.033 0.000 0.957 77 T CB 1.816 70.674 68.868 -0.017 0.000 0.942 77 T HN 0.201 nan 8.240 nan 0.000 0.439 78 V N 5.219 125.198 119.914 0.108 0.000 2.427 78 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 78 V C -0.100 176.103 176.094 0.183 0.000 1.034 78 V CA -0.880 61.526 62.300 0.178 0.000 0.893 78 V CB 1.166 33.121 31.823 0.221 0.000 0.982 78 V HN 0.711 nan 8.190 nan 0.000 0.452 79 L N 5.435 126.767 121.223 0.182 0.000 2.296 79 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 79 L C -0.627 176.351 176.870 0.180 0.000 1.023 79 L CA -0.529 54.407 54.840 0.161 0.000 0.812 79 L CB 1.566 43.692 42.059 0.112 0.000 1.223 79 L HN 0.440 nan 8.230 nan 0.000 0.421 80 L N 3.607 124.932 121.223 0.170 0.000 2.317 80 L HA 0.465 4.804 4.340 -0.000 0.000 0.281 80 L C -0.478 176.408 176.870 0.027 0.000 1.024 80 L CA -0.027 54.897 54.840 0.139 0.000 0.810 80 L CB 1.611 43.735 42.059 0.107 0.000 1.240 80 L HN 0.535 nan 8.230 nan 0.000 0.427 81 N N 4.508 123.199 118.700 -0.015 0.000 2.664 81 N HA 0.491 5.231 4.740 -0.000 0.000 0.257 81 N C -2.805 172.629 175.510 -0.127 0.000 1.108 81 N CA -1.694 51.271 53.050 -0.141 0.000 0.822 81 N CB 1.468 39.880 38.487 -0.125 0.000 1.199 81 N HN 0.218 nan 8.380 nan 0.000 0.529 82 P HA 0.179 nan 4.420 nan 0.000 0.276 82 P C -1.056 176.105 177.300 -0.232 0.000 1.235 82 P CA 0.054 62.989 63.100 -0.274 0.000 0.772 82 P CB 0.652 32.169 31.700 -0.304 0.000 0.871 83 K N 3.445 123.682 120.400 -0.272 0.000 2.450 83 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 83 K C -0.297 176.183 176.600 -0.201 0.000 0.953 83 K CA -0.624 55.546 56.287 -0.195 0.000 0.844 83 K CB 1.396 33.788 32.500 -0.180 0.000 1.103 83 K HN 0.427 nan 8.250 nan 0.000 0.429 84 I N 5.661 126.153 120.570 -0.131 0.000 2.347 84 I HA -0.013 4.157 4.170 -0.000 0.000 0.294 84 I C 1.256 177.327 176.117 -0.077 0.000 1.090 84 I CA -0.026 61.218 61.300 -0.095 0.000 1.314 84 I CB 0.433 38.409 38.000 -0.039 0.000 1.423 84 I HN 0.562 nan 8.210 nan 0.000 0.503 85 L N 4.942 126.117 121.223 -0.080 0.000 2.270 85 L HA 0.044 4.383 4.340 -0.000 0.000 0.210 85 L C 0.996 177.844 176.870 -0.036 0.000 1.104 85 L CA 0.420 55.221 54.840 -0.065 0.000 0.804 85 L CB -0.498 41.517 42.059 -0.073 0.000 0.937 85 L HN 0.769 nan 8.230 nan 0.000 0.450 86 S N -1.773 113.915 115.700 -0.020 0.000 2.724 86 S HA 0.111 4.581 4.470 -0.000 0.000 0.278 86 S C 0.280 174.886 174.600 0.010 0.000 1.190 86 S CA -0.355 57.842 58.200 -0.006 0.000 0.860 86 S CB 0.598 63.796 63.200 -0.003 0.000 1.206 86 S HN 0.163 nan 8.310 nan 0.000 0.507 87 N N 0.834 119.541 118.700 0.012 0.000 2.635 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 87 N C 0.638 176.168 175.510 0.033 0.000 1.155 87 N CA 1.198 54.261 53.050 0.021 0.000 0.927 87 N CB -0.617 37.877 38.487 0.012 0.000 0.976 87 N HN 0.888 nan 8.380 nan 0.000 0.448 88 K N -3.032 117.391 120.400 0.037 0.000 2.608 88 K HA 0.199 4.519 4.320 -0.000 0.000 0.209 88 K C -0.576 176.078 176.600 0.090 0.000 1.369 88 K CA -0.407 55.911 56.287 0.051 0.000 1.029 88 K CB 0.348 32.855 32.500 0.012 0.000 1.139 88 K HN -0.114 nan 8.250 nan 0.000 0.623 89 T N 1.891 116.487 114.554 0.070 0.000 2.861 89 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 89 T C -0.907 173.798 174.700 0.009 0.000 1.003 89 T CA -0.534 61.607 62.100 0.069 0.000 0.977 89 T CB 1.737 70.624 68.868 0.032 0.000 0.996 89 T HN 0.121 nan 8.240 nan 0.000 0.448 90 I N 2.089 122.641 120.570 -0.030 0.000 2.608 90 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 90 I C -0.268 175.670 176.117 -0.298 0.000 1.049 90 I CA -0.964 60.183 61.300 -0.255 0.000 1.063 90 I CB 2.450 40.138 38.000 -0.521 0.000 1.248 90 I HN 0.330 nan 8.210 nan 0.000 0.424 91 K N 5.603 125.797 120.400 -0.344 0.000 2.316 91 K HA 0.444 4.764 4.320 -0.000 0.000 0.267 91 K C -1.541 174.884 176.600 -0.290 0.000 1.025 91 K CA -0.442 55.702 56.287 -0.239 0.000 0.896 91 K CB 0.657 33.009 32.500 -0.246 0.000 1.124 91 K HN 0.340 nan 8.250 nan 0.000 0.451 92 F N 3.918 123.869 119.950 0.002 0.000 2.334 92 F HA 0.202 4.729 4.527 0.000 0.000 0.365 92 F C 0.341 176.176 175.800 0.058 0.000 1.124 92 F CA -0.411 57.580 58.000 -0.015 0.000 1.166 92 F CB 0.713 39.697 39.000 -0.027 0.000 1.355 92 F HN 0.430 nan 8.300 nan 0.000 0.532 93 E N 3.963 124.246 120.200 0.139 0.000 2.354 93 E HA 0.430 4.779 4.350 -0.000 0.000 0.269 93 E C -0.829 175.853 176.600 0.136 0.000 1.036 93 E CA -0.373 56.068 56.400 0.067 0.000 0.876 93 E CB 1.138 30.825 29.700 -0.022 0.000 1.009 93 E HN 0.422 nan 8.360 nan 0.000 0.416 94 F N -0.877 119.099 119.950 0.043 0.000 2.631 94 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 94 F C -1.122 174.708 175.800 0.050 0.000 1.097 94 F CA -1.276 56.752 58.000 0.047 0.000 0.952 94 F CB 1.318 40.356 39.000 0.062 0.000 1.307 94 F HN 0.086 nan 8.300 nan 0.000 0.450 95 K N 2.171 122.757 120.400 0.309 0.000 2.371 95 K HA 0.739 5.058 4.320 -0.000 0.000 0.251 95 K C -1.676 175.108 176.600 0.307 0.000 0.934 95 K CA -1.189 55.236 56.287 0.230 0.000 0.798 95 K CB 3.075 35.642 32.500 0.111 0.000 1.204 95 K HN 0.549 nan 8.250 nan 0.000 0.427 96 V N 3.772 123.861 119.914 0.292 0.000 2.435 96 V HA 0.390 4.509 4.120 -0.000 0.000 0.290 96 V C -0.683 175.493 176.094 0.138 0.000 1.030 96 V CA -0.912 61.521 62.300 0.222 0.000 0.881 96 V CB 1.097 33.092 31.823 0.285 0.000 0.983 96 V HN 0.509 nan 8.190 nan 0.000 0.445 97 L N 4.307 125.577 121.223 0.079 0.000 2.333 97 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 97 L C -0.236 176.642 176.870 0.013 0.000 1.010 97 L CA -0.379 54.488 54.840 0.045 0.000 0.818 97 L CB 1.693 43.770 42.059 0.029 0.000 1.306 97 L HN 0.584 nan 8.230 nan 0.000 0.430 98 K N 1.319 121.725 120.400 0.011 0.000 2.535 98 K HA 0.288 4.607 4.320 -0.000 0.000 0.250 98 K C -1.207 175.388 176.600 -0.007 0.000 0.948 98 K CA -0.456 55.826 56.287 -0.009 0.000 0.796 98 K CB 1.133 33.633 32.500 0.001 0.000 1.216 98 K HN 0.666 nan 8.250 nan 0.000 0.432 99 D N 3.310 123.699 120.400 -0.018 0.000 2.701 99 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 99 D C 0.620 176.915 176.300 -0.009 0.000 1.155 99 D CA 1.710 55.700 54.000 -0.015 0.000 0.649 99 D CB -1.198 39.595 40.800 -0.012 0.000 1.050 99 D HN 1.113 nan 8.370 nan 0.000 0.425 100 G N -0.517 108.279 108.800 -0.008 0.000 2.212 100 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 100 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 100 G C 0.079 174.978 174.900 -0.001 0.000 1.002 100 G CA 0.776 45.874 45.100 -0.003 0.000 0.729 100 G HN 0.465 nan 8.290 nan 0.000 0.517 101 E N -0.867 119.335 120.200 0.002 0.000 2.191 101 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 101 E C 0.116 176.724 176.600 0.013 0.000 0.948 101 E CA -1.165 55.236 56.400 0.001 0.000 0.802 101 E CB 1.967 31.668 29.700 0.001 0.000 1.137 101 E HN 0.216 nan 8.360 nan 0.000 0.397 102 L N 2.734 123.955 121.223 -0.003 0.000 2.418 102 L HA 0.057 4.397 4.340 -0.000 0.000 0.274 102 L C 1.158 178.062 176.870 0.056 0.000 1.135 102 L CA 0.735 55.584 54.840 0.014 0.000 0.870 102 L CB 0.456 42.485 42.059 -0.050 0.000 1.154 102 L HN 0.653 nan 8.230 nan 0.000 0.462 103 T N -0.569 114.062 114.554 0.129 0.000 3.018 103 T HA 0.281 4.631 4.350 -0.000 0.000 0.246 103 T C 0.482 175.333 174.700 0.252 0.000 1.026 103 T CA 0.596 62.810 62.100 0.191 0.000 1.081 103 T CB 0.068 69.051 68.868 0.192 0.000 0.970 103 T HN 0.596 nan 8.240 nan 0.000 0.475 104 T N 1.907 116.600 114.554 0.231 0.000 2.982 104 T HA 0.577 4.927 4.350 -0.000 0.000 0.321 104 T C -1.805 172.955 174.700 0.099 0.000 1.229 104 T CA -1.045 61.131 62.100 0.126 0.000 1.044 104 T CB 2.682 71.668 68.868 0.195 0.000 1.184 104 T HN 0.606 nan 8.240 nan 0.000 0.477 105 E N 0.577 120.708 120.200 -0.116 0.000 2.383 105 E HA 0.824 5.174 4.350 -0.000 0.000 0.275 105 E C -0.453 175.751 176.600 -0.659 0.000 0.918 105 E CA -1.382 54.854 56.400 -0.274 0.000 0.764 105 E CB 2.309 31.939 29.700 -0.117 0.000 1.252 105 E HN 0.930 nan 8.360 nan 0.000 0.449 106 G N 0.500 108.615 108.800 -1.141 0.000 2.427 106 G HA2 0.488 4.447 3.960 -0.000 0.000 0.306 106 G HA3 0.488 4.447 3.960 -0.000 0.000 0.306 106 G C -2.038 172.253 174.900 -1.015 0.000 1.280 106 G CA -0.283 44.102 45.100 -1.192 0.000 0.837 106 G HN 0.764 nan 8.290 nan 0.000 0.482 107 Y N -1.853 118.144 120.300 -0.506 0.000 2.624 107 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 107 Y C -0.733 175.150 175.900 -0.030 0.000 1.155 107 Y CA -1.394 56.593 58.100 -0.188 0.000 1.046 107 Y CB 1.289 39.683 38.460 -0.110 0.000 1.316 107 Y HN 1.309 nan 8.280 nan 0.000 0.457 108 V N 0.667 120.732 119.914 0.252 0.000 2.823 108 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 108 V C -0.947 175.360 176.094 0.355 0.000 1.072 108 V CA -1.119 61.322 62.300 0.235 0.000 0.937 108 V CB 1.846 33.696 31.823 0.045 0.000 1.013 108 V HN 0.871 nan 8.190 nan 0.000 0.430 109 I N 3.560 124.327 120.570 0.328 0.000 2.354 109 I HA 0.501 4.670 4.170 -0.000 0.000 0.292 109 I C -0.086 176.187 176.117 0.259 0.000 0.989 109 I CA -0.320 61.117 61.300 0.229 0.000 1.188 109 I CB 1.688 39.786 38.000 0.163 0.000 1.342 109 I HN 0.719 nan 8.210 nan 0.000 0.457 110 Q N 6.385 126.351 119.800 0.277 0.000 2.342 110 Q HA 0.663 5.002 4.340 -0.000 0.000 0.267 110 Q C -1.119 175.079 176.000 0.331 0.000 1.038 110 Q CA -0.786 55.234 55.803 0.362 0.000 0.832 110 Q CB 3.427 32.484 28.738 0.531 0.000 1.323 110 Q HN 0.543 nan 8.270 nan 0.000 0.448 111 I N 1.232 121.989 120.570 0.310 0.000 2.465 111 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 111 I C -0.295 175.904 176.117 0.135 0.000 1.014 111 I CA -0.978 60.440 61.300 0.196 0.000 1.093 111 I CB 1.949 40.002 38.000 0.089 0.000 1.267 111 I HN 0.582 nan 8.210 nan 0.000 0.431 112 A N 7.620 130.445 122.820 0.009 0.000 2.409 112 A HA 0.687 5.007 4.320 -0.000 0.000 0.262 112 A C -0.321 177.121 177.584 -0.237 0.000 1.113 112 A CA -0.068 51.783 52.037 -0.308 0.000 0.790 112 A CB 0.092 18.907 19.000 -0.309 0.000 1.046 112 A HN 0.743 nan 8.150 nan 0.000 0.496 113 I N -0.080 120.309 120.570 -0.301 0.000 2.969 113 I HA 0.506 4.676 4.170 -0.000 0.000 0.307 113 I C -0.586 175.329 176.117 -0.337 0.000 1.149 113 I CA -1.119 59.983 61.300 -0.330 0.000 1.008 113 I CB 2.224 39.916 38.000 -0.512 0.000 1.232 113 I HN 0.478 nan 8.210 nan 0.000 0.435 114 N N 5.249 123.761 118.700 -0.313 0.000 2.408 114 N HA 0.348 5.088 4.740 -0.000 0.000 0.257 114 N C -1.942 173.332 175.510 -0.394 0.000 1.064 114 N CA -2.151 50.713 53.050 -0.309 0.000 0.952 114 N CB 1.515 39.885 38.487 -0.195 0.000 1.093 114 N HN 0.515 nan 8.380 nan 0.000 0.490 115 P HA 0.034 nan 4.420 nan 0.000 0.240 115 P C 0.514 177.690 177.300 -0.206 0.000 1.190 115 P CA 0.656 63.420 63.100 -0.560 0.000 0.781 115 P CB 0.685 31.468 31.700 -1.527 0.000 0.931 116 K N 0.331 120.603 120.400 -0.213 0.000 2.155 116 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 116 K C 2.065 178.650 176.600 -0.025 0.000 1.052 116 K CA 1.308 57.534 56.287 -0.101 0.000 0.948 116 K CB -0.282 32.156 32.500 -0.103 0.000 0.728 116 K HN 0.291 nan 8.250 nan 0.000 0.448 117 I N -5.209 115.350 120.570 -0.018 0.000 4.070 117 I HA 0.122 4.291 4.170 -0.000 0.000 0.328 117 I C 0.168 176.368 176.117 0.139 0.000 1.298 117 I CA -0.589 60.731 61.300 0.033 0.000 1.173 117 I CB 0.288 38.286 38.000 -0.005 0.000 1.051 117 I HN 0.215 nan 8.210 nan 0.000 0.409 118 W N 3.374 124.601 121.300 -0.122 0.000 5.563 118 W HA -0.224 4.436 4.660 -0.001 0.000 0.396 118 W C -0.875 175.613 176.519 -0.051 0.000 1.519 118 W CA 0.683 57.973 57.345 -0.091 0.000 0.953 118 W CB -0.605 28.817 29.460 -0.063 0.000 2.691 118 W HN 0.270 nan 8.180 nan 0.000 1.444 119 K N 0.166 120.486 120.400 -0.134 0.000 2.395 119 K HA 0.462 4.781 4.320 -0.000 0.000 0.247 119 K C 0.430 176.919 176.600 -0.184 0.000 0.973 119 K CA -0.086 56.133 56.287 -0.114 0.000 0.828 119 K CB 1.254 33.727 32.500 -0.046 0.000 1.272 119 K HN 0.005 nan 8.250 nan 0.000 0.439 120 S N -0.444 115.173 115.700 -0.138 0.000 2.593 120 S HA 0.463 4.933 4.470 -0.000 0.000 0.269 120 S C 0.148 174.683 174.600 -0.109 0.000 1.334 120 S CA -0.239 57.880 58.200 -0.134 0.000 1.015 120 S CB 0.949 64.102 63.200 -0.077 0.000 0.912 120 S HN 0.509 nan 8.310 nan 0.000 0.541 121 T N -0.050 114.438 114.554 -0.109 0.000 2.923 121 T HA 0.341 4.691 4.350 -0.000 0.000 0.311 121 T C -0.564 174.096 174.700 -0.066 0.000 1.183 121 T CA -0.674 61.373 62.100 -0.089 0.000 1.020 121 T CB 1.546 70.347 68.868 -0.112 0.000 1.165 121 T HN 0.888 nan 8.240 nan 0.000 0.482 125 K N 0.540 120.957 120.400 0.028 0.000 2.097 125 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 125 K C 1.515 178.135 176.600 0.034 0.000 1.050 125 K CA 1.628 57.933 56.287 0.030 0.000 0.938 125 K CB 0.204 32.717 32.500 0.021 0.000 0.718 125 K HN 0.790 nan 8.250 nan 0.000 0.442 126 E N 1.216 121.435 120.200 0.032 0.000 2.095 126 E HA -0.220 4.130 4.350 -0.000 0.000 0.212 126 E C 0.798 177.424 176.600 0.044 0.000 1.044 126 E CA 1.188 57.608 56.400 0.033 0.000 0.857 126 E CB -0.172 29.548 29.700 0.033 0.000 0.764 126 E HN 0.146 nan 8.360 nan 0.000 0.462 130 K N 0.976 121.395 120.400 0.033 0.000 2.076 130 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 130 K C 2.176 178.794 176.600 0.029 0.000 1.051 130 K CA 0.465 56.762 56.287 0.017 0.000 0.949 130 K CB 0.233 32.730 32.500 -0.006 0.000 0.726 130 K HN 0.091 nan 8.250 nan 0.000 0.443 131 L N 1.631 122.889 121.223 0.058 0.000 2.127 131 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 131 L C 2.531 179.478 176.870 0.128 0.000 1.089 131 L CA 1.372 56.281 54.840 0.116 0.000 0.757 131 L CB -0.462 41.682 42.059 0.142 0.000 0.899 131 L HN 0.274 nan 8.230 nan 0.000 0.434 132 S N -0.670 115.082 115.700 0.087 0.000 2.515 132 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 132 S C 0.843 175.489 174.600 0.077 0.000 0.987 132 S CA -0.076 58.168 58.200 0.073 0.000 0.936 132 S CB -0.512 62.719 63.200 0.050 0.000 0.766 132 S HN 0.261 nan 8.310 nan 0.000 0.528 133 I N 2.203 122.823 120.570 0.083 0.000 2.474 133 I HA 0.384 4.553 4.170 -0.000 0.000 0.287 133 I C 0.315 176.513 176.117 0.135 0.000 1.048 133 I CA -0.415 60.935 61.300 0.084 0.000 1.383 133 I CB 0.783 38.818 38.000 0.059 0.000 1.412 133 I HN 0.345 nan 8.210 nan 0.000 0.531 134 K N 0.000 120.474 120.400 0.124 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.386 56.287 0.165 0.000 0.838 134 K CB 0.000 32.668 32.500 0.281 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543