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 1bdj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 51.905 52.037 -0.220 0.000 0.836 2 A CB 0.000 18.722 19.000 -0.464 0.000 0.831 3 D N -0.133 120.272 120.400 0.008 0.000 2.372 3 D HA 0.221 4.861 4.640 -0.000 0.000 0.243 3 D C 0.256 176.685 176.300 0.216 0.000 1.121 3 D CA -0.219 53.820 54.000 0.065 0.000 0.898 3 D CB 0.866 41.686 40.800 0.033 0.000 1.202 3 D HN 0.366 nan 8.370 nan 0.000 0.428 4 K N 1.765 122.261 120.400 0.161 0.000 2.305 4 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 4 K C 1.204 177.960 176.600 0.261 0.000 1.047 4 K CA 0.569 56.992 56.287 0.228 0.000 0.976 4 K CB 0.278 32.810 32.500 0.053 0.000 0.765 4 K HN 0.466 nan 8.250 nan 0.000 0.474 5 E N 0.848 121.138 120.200 0.151 0.000 2.502 5 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 5 E C 0.320 176.976 176.600 0.094 0.000 1.062 5 E CA -0.194 56.271 56.400 0.108 0.000 0.867 5 E CB -0.201 29.529 29.700 0.050 0.000 0.888 5 E HN 0.053 nan 8.360 nan 0.000 0.510 6 L N 2.068 123.353 121.223 0.103 0.000 2.601 6 L HA -0.073 4.267 4.340 -0.000 0.000 0.277 6 L C 0.334 177.202 176.870 -0.003 0.000 1.219 6 L CA 0.818 55.639 54.840 -0.031 0.000 0.915 6 L CB 0.260 42.209 42.059 -0.183 0.000 1.160 6 L HN -0.239 nan 8.230 nan 0.000 0.494 7 K N 4.439 124.787 120.400 -0.086 0.000 2.227 7 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 7 K C -1.146 175.468 176.600 0.022 0.000 1.041 7 K CA -0.420 55.856 56.287 -0.017 0.000 0.905 7 K CB 0.483 32.844 32.500 -0.231 0.000 1.068 7 K HN 0.413 nan 8.250 nan 0.000 0.470 8 F N 3.253 123.296 119.950 0.155 0.000 2.523 8 F HA 0.491 5.018 4.527 -0.000 0.000 0.329 8 F C -0.404 175.583 175.800 0.310 0.000 1.061 8 F CA -1.091 57.043 58.000 0.224 0.000 0.967 8 F CB 1.290 40.346 39.000 0.093 0.000 1.218 8 F HN 0.260 nan 8.300 nan 0.000 0.480 9 L N 2.361 123.822 121.223 0.397 0.000 2.404 9 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 9 L C -1.582 175.355 176.870 0.112 0.000 0.980 9 L CA -0.502 54.434 54.840 0.160 0.000 0.836 9 L CB 1.637 43.570 42.059 -0.210 0.000 1.238 9 L HN 0.332 nan 8.230 nan 0.000 0.408 10 V N 6.163 126.128 119.914 0.085 0.000 2.318 10 V HA 0.378 4.498 4.120 -0.000 0.000 0.271 10 V C -0.192 175.890 176.094 -0.020 0.000 1.030 10 V CA -0.554 61.773 62.300 0.046 0.000 0.844 10 V CB 1.409 33.260 31.823 0.046 0.000 1.015 10 V HN 0.525 nan 8.190 nan 0.000 0.460 11 V N 4.976 124.867 119.914 -0.040 0.000 2.348 11 V HA 0.525 4.645 4.120 -0.000 0.000 0.270 11 V C -0.303 175.743 176.094 -0.081 0.000 1.037 11 V CA -0.153 62.099 62.300 -0.081 0.000 0.872 11 V CB 1.111 32.879 31.823 -0.092 0.000 1.002 11 V HN 1.062 nan 8.190 nan 0.000 0.464 12 D N 2.311 122.635 120.400 -0.126 0.000 2.871 12 D HA 0.280 4.920 4.640 -0.000 0.000 0.209 12 D C 0.269 176.408 176.300 -0.269 0.000 1.292 12 D CA -0.451 53.471 54.000 -0.130 0.000 0.869 12 D CB 1.820 42.571 40.800 -0.081 0.000 1.663 12 D HN 0.403 nan 8.370 nan 0.000 0.557 13 D N 2.412 122.669 120.400 -0.239 0.000 2.003 13 D HA -0.077 4.563 4.640 -0.000 0.000 0.251 13 D C 0.208 176.062 176.300 -0.743 0.000 1.063 13 D CA 1.213 54.977 54.000 -0.393 0.000 0.968 13 D CB -0.269 40.488 40.800 -0.072 0.000 1.349 13 D HN 0.391 nan 8.370 nan 0.000 0.514 14 F N -0.279 119.684 119.950 0.022 0.000 2.872 14 F HA 0.375 4.902 4.527 -0.000 0.000 0.363 14 F C -0.062 175.751 175.800 0.020 0.000 1.357 14 F CA -0.700 57.312 58.000 0.020 0.000 1.174 14 F CB 0.980 39.990 39.000 0.016 0.000 1.860 14 F HN 0.142 nan 8.300 nan 0.000 0.615 15 S N -1.675 114.093 115.700 0.114 0.000 2.874 15 S HA 0.417 4.887 4.470 -0.000 0.000 0.318 15 S C 1.120 175.760 174.600 0.067 0.000 1.109 15 S CA 0.158 58.410 58.200 0.087 0.000 0.878 15 S CB 1.188 64.424 63.200 0.060 0.000 1.307 15 S HN 0.280 nan 8.310 nan 0.000 0.592 16 T N -1.325 113.256 114.554 0.045 0.000 3.072 16 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 16 T C 1.686 176.407 174.700 0.036 0.000 1.127 16 T CA 0.600 62.718 62.100 0.029 0.000 1.107 16 T CB -0.435 68.432 68.868 -0.002 0.000 0.910 16 T HN 0.442 nan 8.240 nan 0.000 0.513 17 M N 2.605 122.237 119.600 0.055 0.000 2.108 17 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 17 M C 2.490 178.841 176.300 0.084 0.000 1.066 17 M CA 1.863 57.221 55.300 0.096 0.000 1.107 17 M CB -0.541 32.116 32.600 0.095 0.000 1.356 17 M HN 0.558 nan 8.290 nan 0.000 0.406 18 R N -0.602 119.927 120.500 0.049 0.000 2.066 18 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 18 R C 1.949 178.277 176.300 0.046 0.000 1.131 18 R CA 0.961 57.084 56.100 0.039 0.000 0.955 18 R CB -0.735 29.576 30.300 0.017 0.000 0.851 18 R HN 0.225 nan 8.270 nan 0.000 0.432 19 R N 1.143 121.671 120.500 0.047 0.000 2.096 19 R HA 0.031 4.370 4.340 -0.000 0.000 0.235 19 R C 2.296 178.619 176.300 0.039 0.000 1.127 19 R CA 1.186 57.310 56.100 0.039 0.000 0.968 19 R CB -0.775 29.545 30.300 0.034 0.000 0.861 19 R HN 0.379 nan 8.270 nan 0.000 0.440 20 I N 0.256 120.855 120.570 0.048 0.000 2.090 20 I HA -0.245 3.925 4.170 -0.000 0.000 0.236 20 I C 2.337 178.515 176.117 0.102 0.000 1.064 20 I CA 1.234 62.572 61.300 0.064 0.000 1.324 20 I CB -0.429 37.605 38.000 0.057 0.000 1.044 20 I HN -0.129 nan 8.210 nan 0.000 0.399 21 V N 0.836 120.827 119.914 0.129 0.000 2.332 21 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 21 V C 2.615 178.719 176.094 0.018 0.000 1.055 21 V CA 2.005 64.357 62.300 0.087 0.000 1.038 21 V CB -0.855 31.009 31.823 0.069 0.000 0.651 21 V HN 0.408 nan 8.190 nan 0.000 0.450 22 R N 0.060 120.570 120.500 0.017 0.000 2.081 22 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 22 R C 2.282 178.577 176.300 -0.008 0.000 1.131 22 R CA 1.785 57.882 56.100 -0.006 0.000 0.960 22 R CB -0.279 30.029 30.300 0.015 0.000 0.856 22 R HN 0.579 nan 8.270 nan 0.000 0.436 23 N N 0.236 118.943 118.700 0.011 0.000 2.106 23 N HA -0.147 4.592 4.740 -0.000 0.000 0.188 23 N C 1.711 177.225 175.510 0.006 0.000 1.029 23 N CA 1.093 54.148 53.050 0.009 0.000 0.848 23 N CB -0.058 38.439 38.487 0.016 0.000 1.007 23 N HN 0.113 nan 8.380 nan 0.000 0.423 24 L N 1.301 122.537 121.223 0.022 0.000 2.191 24 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 24 L C 2.224 179.095 176.870 0.001 0.000 1.103 24 L CA 0.828 55.684 54.840 0.026 0.000 0.769 24 L CB -0.428 41.672 42.059 0.067 0.000 0.908 24 L HN 0.168 nan 8.230 nan 0.000 0.438 25 L N -1.524 119.680 121.223 -0.031 0.000 2.131 25 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 25 L C 2.396 179.247 176.870 -0.033 0.000 1.087 25 L CA 0.661 55.468 54.840 -0.055 0.000 0.767 25 L CB -0.291 41.629 42.059 -0.232 0.000 0.917 25 L HN 0.080 nan 8.230 nan 0.000 0.441 26 K N 0.210 120.588 120.400 -0.036 0.000 2.211 26 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 26 K C 1.938 178.503 176.600 -0.058 0.000 1.050 26 K CA 1.028 57.294 56.287 -0.036 0.000 0.945 26 K CB -0.008 32.480 32.500 -0.020 0.000 0.732 26 K HN 0.206 nan 8.250 nan 0.000 0.451 27 E N -0.464 119.706 120.200 -0.049 0.000 2.072 27 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 27 E C 1.035 177.576 176.600 -0.098 0.000 0.982 27 E CA 0.660 57.027 56.400 -0.055 0.000 0.803 27 E CB 0.066 29.751 29.700 -0.026 0.000 0.755 27 E HN 0.020 nan 8.360 nan 0.000 0.453 28 L N -0.492 120.660 121.223 -0.118 0.000 2.622 28 L HA 0.169 4.509 4.340 -0.000 0.000 0.233 28 L C 1.595 178.168 176.870 -0.495 0.000 1.156 28 L CA 1.568 56.278 54.840 -0.217 0.000 0.866 28 L CB 0.122 42.127 42.059 -0.091 0.000 0.980 28 L HN 0.444 nan 8.230 nan 0.000 0.448 29 G N -2.285 106.274 108.800 -0.401 0.000 2.238 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 29 G C 0.244 174.928 174.900 -0.360 0.000 0.996 29 G CA -0.346 44.501 45.100 -0.423 0.000 0.632 29 G HN 0.111 nan 8.290 nan 0.000 0.503 30 F N 2.241 122.155 119.950 -0.060 0.000 2.471 30 F HA 0.482 5.009 4.527 -0.000 0.000 0.365 30 F C 1.252 177.006 175.800 -0.076 0.000 1.095 30 F CA -0.668 57.298 58.000 -0.056 0.000 1.174 30 F CB 0.743 39.641 39.000 -0.170 0.000 1.105 30 F HN -0.022 nan 8.300 nan 0.000 0.535 31 N N 1.422 120.217 118.700 0.157 0.000 2.227 31 N HA -0.054 4.686 4.740 -0.000 0.000 0.196 31 N C -0.049 175.523 175.510 0.104 0.000 1.142 31 N CA 0.184 53.286 53.050 0.087 0.000 0.887 31 N CB 0.231 38.750 38.487 0.053 0.000 1.022 31 N HN 0.388 nan 8.380 nan 0.000 0.500 32 N N 1.487 120.285 118.700 0.164 0.000 2.719 32 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 32 N C -1.366 174.272 175.510 0.213 0.000 1.104 32 N CA 0.161 53.304 53.050 0.155 0.000 0.981 32 N CB 0.310 38.885 38.487 0.145 0.000 1.290 32 N HN -0.208 nan 8.380 nan 0.000 0.513 33 V N 2.712 122.719 119.914 0.154 0.000 2.524 33 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 33 V C -0.114 176.077 176.094 0.162 0.000 1.035 33 V CA -0.848 61.558 62.300 0.177 0.000 0.867 33 V CB 1.979 33.846 31.823 0.074 0.000 1.004 33 V HN 0.379 nan 8.190 nan 0.000 0.426 34 E N 3.151 123.490 120.200 0.232 0.000 2.202 34 E HA 0.611 4.960 4.350 -0.000 0.000 0.272 34 E C -0.934 175.754 176.600 0.147 0.000 0.951 34 E CA -0.695 55.826 56.400 0.201 0.000 0.813 34 E CB 2.761 32.638 29.700 0.295 0.000 1.151 34 E HN 0.695 nan 8.360 nan 0.000 0.398 35 E N 0.300 120.551 120.200 0.085 0.000 2.263 35 E HA 0.705 5.055 4.350 -0.000 0.000 0.264 35 E C -1.120 175.471 176.600 -0.015 0.000 0.923 35 E CA -0.930 55.486 56.400 0.026 0.000 0.802 35 E CB 2.064 31.771 29.700 0.013 0.000 1.228 35 E HN 0.463 nan 8.360 nan 0.000 0.417 36 A N 0.994 123.772 122.820 -0.070 0.000 2.527 36 A HA 0.396 4.715 4.320 -0.000 0.000 0.293 36 A C -0.177 177.303 177.584 -0.173 0.000 1.117 36 A CA -0.595 51.382 52.037 -0.099 0.000 0.723 36 A CB 1.188 20.124 19.000 -0.107 0.000 1.313 36 A HN 0.720 nan 8.150 nan 0.000 0.411 37 E N -0.134 119.958 120.200 -0.181 0.000 2.364 37 E HA 0.167 4.516 4.350 -0.000 0.000 0.196 37 E C -0.650 175.847 176.600 -0.172 0.000 0.990 37 E CA 0.788 57.021 56.400 -0.278 0.000 0.886 37 E CB 0.345 29.919 29.700 -0.211 0.000 0.866 37 E HN 0.774 nan 8.360 nan 0.000 0.493 38 D N -2.322 118.011 120.400 -0.112 0.000 2.769 38 D HA 0.057 4.697 4.640 -0.000 0.000 0.309 38 D C 0.867 177.117 176.300 -0.083 0.000 1.315 38 D CA -0.260 53.690 54.000 -0.084 0.000 0.780 38 D CB -0.093 40.676 40.800 -0.051 0.000 1.312 38 D HN -0.109 nan 8.370 nan 0.000 0.437 39 G N -0.366 108.385 108.800 -0.082 0.000 2.469 39 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 39 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 39 G C 1.308 176.162 174.900 -0.077 0.000 1.150 39 G CA 1.859 46.905 45.100 -0.090 0.000 0.763 39 G HN 0.340 nan 8.290 nan 0.000 0.561 40 V N 1.360 121.240 119.914 -0.058 0.000 2.216 40 V HA -0.198 3.922 4.120 -0.000 0.000 0.242 40 V C 2.487 178.552 176.094 -0.048 0.000 1.042 40 V CA 2.311 64.584 62.300 -0.045 0.000 0.991 40 V CB -0.768 31.038 31.823 -0.028 0.000 0.633 40 V HN 0.415 nan 8.190 nan 0.000 0.449 41 D N 0.187 120.562 120.400 -0.042 0.000 2.157 41 D HA -0.242 4.397 4.640 -0.000 0.000 0.191 41 D C 2.045 178.305 176.300 -0.067 0.000 1.004 41 D CA 2.036 56.012 54.000 -0.041 0.000 0.854 41 D CB -0.298 40.480 40.800 -0.036 0.000 0.936 41 D HN 0.404 nan 8.370 nan 0.000 0.446 42 A N 0.233 122.997 122.820 -0.094 0.000 1.859 42 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 42 A C 2.601 180.100 177.584 -0.142 0.000 1.198 42 A CA 1.757 53.711 52.037 -0.138 0.000 0.629 42 A CB -1.152 17.762 19.000 -0.143 0.000 0.830 42 A HN 0.393 nan 8.150 nan 0.000 0.446 43 L N -0.390 120.769 121.223 -0.107 0.000 2.051 43 L HA -0.311 4.029 4.340 -0.000 0.000 0.214 43 L C 2.425 179.254 176.870 -0.068 0.000 1.076 43 L CA 1.998 56.784 54.840 -0.089 0.000 0.758 43 L CB -0.835 41.183 42.059 -0.069 0.000 0.890 43 L HN 0.564 nan 8.230 nan 0.000 0.433 44 N N -0.358 118.311 118.700 -0.052 0.000 2.039 44 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 44 N C 1.758 177.257 175.510 -0.019 0.000 1.044 44 N CA 1.077 54.111 53.050 -0.027 0.000 0.847 44 N CB -0.076 38.401 38.487 -0.015 0.000 1.030 44 N HN 0.270 nan 8.380 nan 0.000 0.422 45 K N 0.970 121.346 120.400 -0.040 0.000 2.113 45 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 45 K C 2.057 178.650 176.600 -0.011 0.000 1.047 45 K CA 0.957 57.234 56.287 -0.017 0.000 0.928 45 K CB -0.392 32.060 32.500 -0.079 0.000 0.716 45 K HN 0.255 nan 8.250 nan 0.000 0.446 46 L N 1.211 122.349 121.223 -0.142 0.000 2.201 46 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 46 L C 2.494 179.393 176.870 0.048 0.000 1.105 46 L CA 0.870 55.649 54.840 -0.103 0.000 0.775 46 L CB -0.332 41.631 42.059 -0.160 0.000 0.913 46 L HN 0.144 nan 8.230 nan 0.000 0.440 47 Q N -0.107 119.707 119.800 0.025 0.000 2.226 47 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 47 Q C 2.409 178.446 176.000 0.061 0.000 0.975 47 Q CA 1.480 57.302 55.803 0.032 0.000 0.866 47 Q CB -0.397 28.350 28.738 0.014 0.000 0.915 47 Q HN 0.549 nan 8.270 nan 0.000 0.440 48 A N 0.608 123.487 122.820 0.099 0.000 2.125 48 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 48 A C 1.173 178.811 177.584 0.091 0.000 1.156 48 A CA 1.215 53.311 52.037 0.098 0.000 0.671 48 A CB -0.674 18.405 19.000 0.132 0.000 0.794 48 A HN 0.446 nan 8.150 nan 0.000 0.459 49 G N -3.140 105.744 108.800 0.140 0.000 2.855 49 G HA2 0.311 4.270 3.960 -0.000 0.000 0.352 49 G HA3 0.311 4.270 3.960 -0.000 0.000 0.352 49 G C 1.138 176.053 174.900 0.025 0.000 1.415 49 G CA 0.474 45.635 45.100 0.100 0.000 0.871 49 G HN 2.109 nan 8.290 nan 0.000 0.543 50 G N -2.265 106.517 108.800 -0.030 0.000 2.268 50 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.240 50 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.240 50 G C 0.676 175.451 174.900 -0.209 0.000 1.010 50 G CA 0.943 45.954 45.100 -0.149 0.000 0.618 50 G HN 1.750 nan 8.290 nan 0.000 0.516 51 Y N 0.902 121.188 120.300 -0.024 0.000 2.497 51 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 51 Y C 1.670 177.528 175.900 -0.070 0.000 1.199 51 Y CA 1.261 59.337 58.100 -0.040 0.000 1.425 51 Y CB 1.391 39.831 38.460 -0.032 0.000 1.291 51 Y HN 0.208 nan 8.280 nan 0.000 0.562 52 G N 1.929 110.746 108.800 0.029 0.000 3.342 52 G HA2 0.187 4.147 3.960 -0.000 0.000 0.252 52 G HA3 0.187 4.147 3.960 -0.000 0.000 0.252 52 G C -0.994 173.870 174.900 -0.061 0.000 1.011 52 G CA 0.134 45.207 45.100 -0.044 0.000 0.869 52 G HN 0.423 nan 8.290 nan 0.000 0.514 53 F N 0.637 120.440 119.950 -0.245 0.000 2.622 53 F HA 0.552 5.079 4.527 -0.000 0.000 0.318 53 F C -1.365 174.366 175.800 -0.115 0.000 1.135 53 F CA -0.881 56.948 58.000 -0.285 0.000 1.015 53 F CB 2.051 40.639 39.000 -0.687 0.000 1.275 53 F HN -0.118 nan 8.300 nan 0.000 0.457 54 V N 6.480 126.291 119.914 -0.171 0.000 2.540 54 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 54 V C -0.391 175.745 176.094 0.069 0.000 1.035 54 V CA -0.668 61.622 62.300 -0.018 0.000 0.873 54 V CB 1.949 33.688 31.823 -0.138 0.000 0.992 54 V HN 0.556 nan 8.190 nan 0.000 0.428 55 I N 3.616 124.276 120.570 0.149 0.000 2.436 55 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 55 I C -0.243 175.888 176.117 0.024 0.000 1.010 55 I CA -0.060 61.311 61.300 0.119 0.000 1.098 55 I CB 2.019 40.118 38.000 0.167 0.000 1.266 55 I HN 0.666 nan 8.210 nan 0.000 0.434 56 S N 4.309 119.998 115.700 -0.019 0.000 2.556 56 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 56 S C -1.071 173.511 174.600 -0.031 0.000 1.135 56 S CA -0.781 57.395 58.200 -0.040 0.000 0.858 56 S CB 1.739 64.894 63.200 -0.075 0.000 1.114 56 S HN 0.522 nan 8.310 nan 0.000 0.468 57 D N 1.221 121.612 120.400 -0.014 0.000 2.380 57 D HA 0.159 4.799 4.640 -0.000 0.000 0.254 57 D C 0.353 176.698 176.300 0.075 0.000 1.288 57 D CA -0.336 53.685 54.000 0.036 0.000 1.008 57 D CB 0.233 41.056 40.800 0.039 0.000 1.099 57 D HN 0.672 nan 8.370 nan 0.000 0.537 58 W N -0.209 121.064 121.300 -0.046 0.000 2.952 58 W HA 0.100 4.760 4.660 0.000 0.000 0.251 58 W C -0.560 175.952 176.519 -0.011 0.000 1.144 58 W CA 0.152 57.483 57.345 -0.023 0.000 1.551 58 W CB 0.319 29.774 29.460 -0.007 0.000 0.978 58 W HN 0.119 nan 8.180 nan 0.000 0.648 59 N N 2.080 120.969 118.700 0.315 0.000 2.527 59 N HA 0.303 5.043 4.740 -0.000 0.000 0.236 59 N C -0.697 174.872 175.510 0.098 0.000 0.999 59 N CA 0.383 53.559 53.050 0.210 0.000 0.935 59 N CB 0.927 39.516 38.487 0.170 0.000 1.132 59 N HN -0.025 nan 8.380 nan 0.000 0.511 60 M N 1.817 121.453 119.600 0.060 0.000 2.531 60 M HA 0.442 4.922 4.480 -0.000 0.000 0.286 60 M C -2.527 173.787 176.300 0.022 0.000 1.232 60 M CA -1.691 53.622 55.300 0.023 0.000 0.877 60 M CB 3.316 35.906 32.600 -0.017 0.000 1.726 60 M HN 0.144 nan 8.290 nan 0.000 0.463 61 P HA 0.292 nan 4.420 nan 0.000 0.276 61 P C -0.563 176.742 177.300 0.010 0.000 1.244 61 P CA 0.123 63.239 63.100 0.026 0.000 0.801 61 P CB 0.856 32.580 31.700 0.039 0.000 1.006 62 N N -1.315 117.390 118.700 0.008 0.000 2.319 62 N HA -0.211 4.529 4.740 -0.000 0.000 0.215 62 N C 0.238 175.739 175.510 -0.015 0.000 1.091 62 N CA 1.845 54.894 53.050 -0.001 0.000 2.762 62 N CB -1.028 37.458 38.487 -0.002 0.000 0.823 62 N HN 0.629 nan 8.380 nan 0.000 0.453 63 M N 1.657 121.242 119.600 -0.025 0.000 2.331 63 M HA 0.153 4.632 4.480 -0.000 0.000 0.249 63 M C -1.743 174.518 176.300 -0.065 0.000 1.010 63 M CA -0.533 54.738 55.300 -0.047 0.000 0.939 63 M CB 1.351 33.916 32.600 -0.058 0.000 2.126 63 M HN 0.177 nan 8.290 nan 0.000 0.472 64 D N 3.051 123.405 120.400 -0.077 0.000 2.398 64 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 64 D C 1.190 177.353 176.300 -0.228 0.000 1.227 64 D CA 0.277 54.209 54.000 -0.115 0.000 0.980 64 D CB 0.625 41.379 40.800 -0.077 0.000 1.106 64 D HN 0.640 nan 8.370 nan 0.000 0.493 65 G N -0.560 108.050 108.800 -0.317 0.000 2.450 65 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 65 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 65 G C 1.257 175.845 174.900 -0.520 0.000 1.130 65 G CA 0.818 45.694 45.100 -0.374 0.000 0.760 65 G HN 0.430 nan 8.290 nan 0.000 0.557 66 L N 0.361 121.097 121.223 -0.812 0.000 2.109 66 L HA 0.104 4.443 4.340 -0.000 0.000 0.207 66 L C 2.503 179.164 176.870 -0.348 0.000 1.086 66 L CA 1.592 56.012 54.840 -0.700 0.000 0.760 66 L CB -0.332 41.225 42.059 -0.837 0.000 0.910 66 L HN 0.088 nan 8.230 nan 0.000 0.437 67 E N -0.536 119.503 120.200 -0.268 0.000 2.072 67 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 67 E C 2.158 178.667 176.600 -0.151 0.000 0.982 67 E CA 1.242 57.544 56.400 -0.163 0.000 0.803 67 E CB -0.485 29.145 29.700 -0.118 0.000 0.755 67 E HN 0.428 nan 8.360 nan 0.000 0.453 68 L N 1.113 122.234 121.223 -0.171 0.000 2.046 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 68 L C 2.304 179.084 176.870 -0.150 0.000 1.077 68 L CA 1.247 55.998 54.840 -0.148 0.000 0.747 68 L CB -0.645 41.321 42.059 -0.154 0.000 0.896 68 L HN 0.110 nan 8.230 nan 0.000 0.432 69 L N -0.125 120.988 121.223 -0.182 0.000 1.989 69 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 69 L C 2.478 179.270 176.870 -0.129 0.000 1.071 69 L CA 1.989 56.732 54.840 -0.162 0.000 0.749 69 L CB -0.893 41.054 42.059 -0.187 0.000 0.890 69 L HN 0.276 nan 8.230 nan 0.000 0.431 70 K N -1.159 119.165 120.400 -0.127 0.000 2.009 70 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 70 K C 1.878 178.429 176.600 -0.081 0.000 1.049 70 K CA 2.165 58.396 56.287 -0.095 0.000 0.929 70 K CB -0.551 31.896 32.500 -0.088 0.000 0.714 70 K HN 0.433 nan 8.250 nan 0.000 0.440 71 T N 1.689 116.191 114.554 -0.085 0.000 2.759 71 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 71 T C 1.855 176.512 174.700 -0.072 0.000 1.042 71 T CA 1.168 63.224 62.100 -0.073 0.000 1.140 71 T CB -0.178 68.645 68.868 -0.075 0.000 0.864 71 T HN 0.162 nan 8.240 nan 0.000 0.455 72 I N 0.381 120.899 120.570 -0.086 0.000 2.252 72 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 72 I C 2.784 178.856 176.117 -0.074 0.000 1.102 72 I CA 0.975 62.224 61.300 -0.085 0.000 1.385 72 I CB -0.253 37.684 38.000 -0.106 0.000 1.064 72 I HN 0.066 nan 8.210 nan 0.000 0.414 73 R N 1.011 121.466 120.500 -0.074 0.000 2.092 73 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 73 R C 2.308 178.578 176.300 -0.050 0.000 1.119 73 R CA 1.465 57.527 56.100 -0.063 0.000 0.970 73 R CB -0.940 29.323 30.300 -0.062 0.000 0.864 73 R HN 0.357 nan 8.270 nan 0.000 0.440 74 A N 1.424 124.214 122.820 -0.049 0.000 1.858 74 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 74 A C 1.054 178.616 177.584 -0.036 0.000 1.190 74 A CA 0.830 52.843 52.037 -0.040 0.000 0.617 74 A CB -0.572 18.404 19.000 -0.039 0.000 0.827 74 A HN 0.249 nan 8.150 nan 0.000 0.443 75 D N 0.282 120.658 120.400 -0.040 0.000 2.389 75 D HA 0.167 4.807 4.640 -0.000 0.000 0.263 75 D C 1.301 177.581 176.300 -0.033 0.000 1.255 75 D CA 0.709 54.688 54.000 -0.035 0.000 0.914 75 D CB 0.953 41.730 40.800 -0.038 0.000 1.116 75 D HN 0.172 nan 8.370 nan 0.000 0.502 76 G N 3.344 112.128 108.800 -0.027 0.000 2.443 76 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 76 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 76 G C 1.451 176.337 174.900 -0.023 0.000 1.131 76 G CA 0.754 45.840 45.100 -0.024 0.000 0.775 76 G HN 0.617 nan 8.290 nan 0.000 0.547 77 A N 0.739 123.547 122.820 -0.021 0.000 2.070 77 A HA 0.159 4.479 4.320 -0.000 0.000 0.220 77 A C 1.950 179.522 177.584 -0.019 0.000 1.159 77 A CA 1.651 53.678 52.037 -0.017 0.000 0.656 77 A CB -0.366 18.627 19.000 -0.012 0.000 0.800 77 A HN 0.695 nan 8.150 nan 0.000 0.453 78 M N -2.645 116.938 119.600 -0.028 0.000 3.859 78 M HA 0.243 4.723 4.480 -0.000 0.000 0.494 78 M C 0.550 176.819 176.300 -0.051 0.000 1.804 78 M CA 0.416 55.693 55.300 -0.037 0.000 0.670 78 M CB 0.198 32.776 32.600 -0.036 0.000 1.466 78 M HN 0.094 nan 8.290 nan 0.000 0.548 79 S N 0.296 115.969 115.700 -0.046 0.000 2.447 79 S HA 0.093 4.563 4.470 -0.000 0.000 0.233 79 S C 1.561 176.125 174.600 -0.060 0.000 1.006 79 S CA 0.933 59.102 58.200 -0.051 0.000 0.957 79 S CB -0.193 62.983 63.200 -0.040 0.000 0.773 79 S HN 0.695 nan 8.310 nan 0.000 0.507 80 A N 0.331 123.115 122.820 -0.059 0.000 2.348 80 A HA 0.517 4.837 4.320 -0.000 0.000 0.224 80 A C 0.520 178.047 177.584 -0.095 0.000 1.227 80 A CA -0.499 51.498 52.037 -0.067 0.000 0.885 80 A CB -0.198 18.773 19.000 -0.048 0.000 0.933 80 A HN 0.399 nan 8.150 nan 0.000 0.506 81 L N 2.715 123.875 121.223 -0.105 0.000 2.584 81 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 81 L C -2.009 174.720 176.870 -0.234 0.000 1.195 81 L CA -1.423 53.328 54.840 -0.148 0.000 0.920 81 L CB 0.079 42.063 42.059 -0.125 0.000 1.173 81 L HN 0.118 nan 8.230 nan 0.000 0.489 82 P HA 0.067 nan 4.420 nan 0.000 0.271 82 P C -1.174 175.724 177.300 -0.670 0.000 1.220 82 P CA -0.030 62.747 63.100 -0.538 0.000 0.768 82 P CB 0.930 32.176 31.700 -0.757 0.000 0.848 83 V N 5.243 124.892 119.914 -0.442 0.000 2.531 83 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 83 V C -0.014 175.950 176.094 -0.215 0.000 1.034 83 V CA -0.718 61.390 62.300 -0.320 0.000 0.865 83 V CB 1.788 33.490 31.823 -0.203 0.000 0.995 83 V HN 0.420 nan 8.190 nan 0.000 0.424 84 L N 6.128 127.270 121.223 -0.135 0.000 2.325 84 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 84 L C -0.252 176.596 176.870 -0.036 0.000 1.004 84 L CA -0.131 54.692 54.840 -0.029 0.000 0.823 84 L CB 1.553 43.666 42.059 0.090 0.000 1.236 84 L HN 0.551 nan 8.230 nan 0.000 0.415 85 M N 5.355 124.930 119.600 -0.042 0.000 2.216 85 M HA 0.379 4.859 4.480 -0.000 0.000 0.356 85 M C -0.865 175.290 176.300 -0.241 0.000 1.205 85 M CA -0.458 54.780 55.300 -0.103 0.000 1.122 85 M CB 1.484 34.064 32.600 -0.034 0.000 1.571 85 M HN 0.348 nan 8.290 nan 0.000 0.464 86 V N 2.554 122.357 119.914 -0.186 0.000 2.380 86 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 86 V C -0.147 175.887 176.094 -0.100 0.000 1.011 86 V CA -0.360 61.827 62.300 -0.188 0.000 0.826 86 V CB 1.469 33.211 31.823 -0.135 0.000 1.040 86 V HN 1.002 nan 8.190 nan 0.000 0.441 87 T N 2.413 116.860 114.554 -0.178 0.000 2.864 87 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 87 T C 1.031 175.705 174.700 -0.043 0.000 1.166 87 T CA 0.493 62.558 62.100 -0.058 0.000 1.007 87 T CB 2.182 71.062 68.868 0.020 0.000 1.219 87 T HN 0.523 nan 8.240 nan 0.000 0.506 88 A N 1.383 124.198 122.820 -0.009 0.000 2.014 88 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 88 A C 0.812 178.377 177.584 -0.032 0.000 1.163 88 A CA 0.688 52.722 52.037 -0.005 0.000 0.652 88 A CB -0.336 18.663 19.000 -0.002 0.000 0.808 88 A HN 0.780 nan 8.150 nan 0.000 0.449 89 E N 0.395 120.536 120.200 -0.098 0.000 2.463 89 E HA 0.200 4.550 4.350 -0.000 0.000 0.248 89 E C 0.400 176.970 176.600 -0.051 0.000 1.106 89 E CA 0.634 56.931 56.400 -0.171 0.000 0.946 89 E CB 0.371 29.787 29.700 -0.473 0.000 0.971 89 E HN 0.385 nan 8.360 nan 0.000 0.478 90 A N 4.325 127.122 122.820 -0.038 0.000 2.503 90 A HA 0.072 4.392 4.320 -0.000 0.000 0.263 90 A C 0.685 178.236 177.584 -0.055 0.000 1.258 90 A CA -0.250 51.790 52.037 0.005 0.000 0.936 90 A CB 0.286 19.302 19.000 0.027 0.000 1.070 90 A HN 0.299 nan 8.150 nan 0.000 0.522 91 K N 0.161 120.501 120.400 -0.099 0.000 2.187 91 K HA 0.100 4.420 4.320 -0.000 0.000 0.247 91 K C 1.089 177.625 176.600 -0.108 0.000 1.019 91 K CA -0.025 56.205 56.287 -0.096 0.000 0.893 91 K CB 0.723 33.161 32.500 -0.103 0.000 1.025 91 K HN 0.256 nan 8.250 nan 0.000 0.500 92 K N 1.579 121.930 120.400 -0.081 0.000 2.097 92 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 92 K C 1.267 177.822 176.600 -0.075 0.000 1.049 92 K CA 1.717 57.959 56.287 -0.075 0.000 0.933 92 K CB 0.141 32.611 32.500 -0.050 0.000 0.717 92 K HN 0.483 nan 8.250 nan 0.000 0.442 93 E N 0.364 120.526 120.200 -0.064 0.000 2.051 93 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 93 E C 1.817 178.400 176.600 -0.029 0.000 0.991 93 E CA 1.670 58.050 56.400 -0.033 0.000 0.799 93 E CB -0.135 29.553 29.700 -0.020 0.000 0.748 93 E HN 0.420 nan 8.360 nan 0.000 0.449 94 N N 0.678 119.297 118.700 -0.135 0.000 2.120 94 N HA -0.118 4.621 4.740 -0.000 0.000 0.188 94 N C 1.786 177.232 175.510 -0.107 0.000 1.024 94 N CA 1.013 53.907 53.050 -0.259 0.000 0.852 94 N CB -0.051 38.047 38.487 -0.648 0.000 1.003 94 N HN 0.121 nan 8.380 nan 0.000 0.424 95 I N 0.221 120.646 120.570 -0.243 0.000 2.353 95 I HA -0.144 4.025 4.170 -0.000 0.000 0.248 95 I C 1.414 177.431 176.117 -0.166 0.000 1.119 95 I CA 0.590 61.658 61.300 -0.386 0.000 1.417 95 I CB -0.129 37.610 38.000 -0.434 0.000 1.078 95 I HN 0.120 nan 8.210 nan 0.000 0.421 96 I N 1.227 121.750 120.570 -0.079 0.000 2.252 96 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 96 I C 2.898 179.030 176.117 0.024 0.000 1.102 96 I CA 1.425 62.707 61.300 -0.030 0.000 1.385 96 I CB -1.628 36.359 38.000 -0.021 0.000 1.064 96 I HN 0.137 nan 8.210 nan 0.000 0.414 97 A N 1.218 124.092 122.820 0.089 0.000 1.873 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 97 A C 2.599 180.256 177.584 0.122 0.000 1.193 97 A CA 2.445 54.567 52.037 0.143 0.000 0.629 97 A CB -0.954 18.222 19.000 0.293 0.000 0.826 97 A HN 0.411 nan 8.150 nan 0.000 0.447 98 A N -0.332 122.604 122.820 0.194 0.000 1.908 98 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 98 A C 2.517 180.134 177.584 0.056 0.000 1.181 98 A CA 2.327 54.455 52.037 0.152 0.000 0.627 98 A CB -1.045 18.137 19.000 0.303 0.000 0.818 98 A HN 1.145 nan 8.150 nan 0.000 0.445 99 A N -1.230 121.601 122.820 0.019 0.000 1.902 99 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 99 A C 2.145 179.727 177.584 -0.003 0.000 1.181 99 A CA 1.574 53.609 52.037 -0.004 0.000 0.623 99 A CB -0.439 18.546 19.000 -0.025 0.000 0.818 99 A HN 0.530 nan 8.150 nan 0.000 0.443 100 Q N -0.590 119.211 119.800 0.002 0.000 2.079 100 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 100 Q C 2.373 178.367 176.000 -0.011 0.000 0.974 100 Q CA 1.570 57.372 55.803 -0.003 0.000 0.840 100 Q CB -0.606 28.135 28.738 0.005 0.000 0.898 100 Q HN 0.652 nan 8.270 nan 0.000 0.430 101 A N -0.088 122.725 122.820 -0.012 0.000 2.067 101 A HA 0.158 4.477 4.320 -0.000 0.000 0.219 101 A C 1.404 178.965 177.584 -0.040 0.000 1.158 101 A CA 1.386 53.403 52.037 -0.033 0.000 0.661 101 A CB -0.271 18.697 19.000 -0.054 0.000 0.801 101 A HN 0.479 nan 8.150 nan 0.000 0.452 102 G N -2.097 106.686 108.800 -0.028 0.000 2.173 102 G HA2 0.237 4.197 3.960 -0.000 0.000 0.174 102 G HA3 0.237 4.197 3.960 -0.000 0.000 0.174 102 G C 0.202 175.078 174.900 -0.040 0.000 1.025 102 G CA 0.076 45.155 45.100 -0.035 0.000 0.706 102 G HN 1.459 nan 8.290 nan 0.000 0.499 103 A N 0.052 122.862 122.820 -0.017 0.000 2.462 103 A HA 0.709 5.029 4.320 -0.000 0.000 0.243 103 A C 1.598 179.173 177.584 -0.016 0.000 1.076 103 A CA 1.102 53.136 52.037 -0.006 0.000 0.773 103 A CB 0.447 19.494 19.000 0.078 0.000 1.010 103 A HN 1.031 nan 8.150 nan 0.000 0.493 104 S N 0.835 116.504 115.700 -0.051 0.000 2.414 104 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 104 S C 0.976 175.572 174.600 -0.005 0.000 1.022 104 S CA 0.971 59.135 58.200 -0.059 0.000 0.958 104 S CB -0.053 63.061 63.200 -0.144 0.000 0.797 104 S HN 1.439 nan 8.310 nan 0.000 0.493 105 G N -0.905 107.914 108.800 0.031 0.000 2.559 105 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 105 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 105 G C -2.331 172.670 174.900 0.168 0.000 1.424 105 G CA -0.642 44.506 45.100 0.080 0.000 0.786 105 G HN 0.077 nan 8.290 nan 0.000 0.485 106 Y N -0.364 119.938 120.300 0.004 0.000 2.457 106 Y HA 0.624 5.174 4.550 -0.000 0.000 0.343 106 Y C -0.836 175.061 175.900 -0.004 0.000 0.994 106 Y CA -0.662 57.450 58.100 0.021 0.000 1.031 106 Y CB 2.556 41.042 38.460 0.043 0.000 1.246 106 Y HN 0.477 nan 8.280 nan 0.000 0.449 107 V N 6.059 125.884 119.914 -0.148 0.000 2.525 107 V HA 0.414 4.533 4.120 -0.000 0.000 0.299 107 V C -0.853 175.164 176.094 -0.129 0.000 1.034 107 V CA -1.009 61.221 62.300 -0.117 0.000 0.863 107 V CB 1.461 33.120 31.823 -0.273 0.000 0.999 107 V HN 0.569 nan 8.190 nan 0.000 0.423 108 V N 4.535 124.473 119.914 0.039 0.000 2.607 108 V HA 0.384 4.504 4.120 -0.000 0.000 0.289 108 V C 0.306 176.486 176.094 0.144 0.000 1.053 108 V CA -0.727 61.618 62.300 0.076 0.000 0.996 108 V CB 1.376 33.277 31.823 0.130 0.000 0.995 108 V HN 0.802 nan 8.190 nan 0.000 0.476 109 K N 5.118 125.593 120.400 0.125 0.000 2.130 109 K HA 0.489 4.809 4.320 -0.000 0.000 0.268 109 K C -2.276 174.364 176.600 0.068 0.000 0.983 109 K CA -1.371 55.005 56.287 0.150 0.000 0.893 109 K CB 1.132 33.703 32.500 0.118 0.000 1.066 109 K HN 0.560 nan 8.250 nan 0.000 0.450 110 P HA 0.201 nan 4.420 nan 0.000 0.277 110 P C -1.091 176.235 177.300 0.043 0.000 1.240 110 P CA -0.390 62.691 63.100 -0.031 0.000 0.798 110 P CB 0.497 32.143 31.700 -0.089 0.000 0.979 111 F N -1.453 118.497 119.950 -0.001 0.000 2.631 111 F HA 0.761 5.288 4.527 -0.000 0.000 0.328 111 F C -0.208 175.594 175.800 0.004 0.000 1.067 111 F CA -1.018 56.984 58.000 0.003 0.000 0.969 111 F CB 1.001 40.002 39.000 0.001 0.000 1.332 111 F HN 0.396 nan 8.300 nan 0.000 0.490 112 T N -1.529 113.172 114.554 0.246 0.000 2.918 112 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 112 T C 0.840 175.695 174.700 0.258 0.000 1.026 112 T CA -0.290 61.887 62.100 0.129 0.000 1.031 112 T CB 1.521 70.437 68.868 0.080 0.000 1.046 112 T HN 1.125 nan 8.240 nan 0.000 0.479 113 A N 1.759 124.673 122.820 0.157 0.000 1.948 113 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 113 A C 2.575 180.234 177.584 0.125 0.000 1.177 113 A CA 2.267 54.400 52.037 0.160 0.000 0.636 113 A CB -1.544 17.508 19.000 0.086 0.000 0.815 113 A HN 1.347 nan 8.150 nan 0.000 0.449 114 A N -1.110 121.768 122.820 0.097 0.000 1.865 114 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 114 A C 2.351 179.981 177.584 0.076 0.000 1.191 114 A CA 2.489 54.570 52.037 0.073 0.000 0.623 114 A CB -1.410 17.625 19.000 0.059 0.000 0.826 114 A HN 0.446 nan 8.150 nan 0.000 0.444 115 T N 0.382 114.995 114.554 0.098 0.000 2.643 115 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 115 T C 1.861 176.577 174.700 0.026 0.000 1.045 115 T CA 1.304 63.448 62.100 0.074 0.000 1.155 115 T CB -0.436 68.495 68.868 0.104 0.000 0.863 115 T HN 0.291 nan 8.240 nan 0.000 0.420 116 L N 1.405 122.635 121.223 0.012 0.000 2.129 116 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 116 L C 2.143 178.988 176.870 -0.043 0.000 1.087 116 L CA 2.024 56.794 54.840 -0.116 0.000 0.757 116 L CB -0.799 41.154 42.059 -0.177 0.000 0.896 116 L HN 0.456 nan 8.230 nan 0.000 0.434 117 E N -0.526 119.688 120.200 0.023 0.000 2.152 117 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 117 E C 1.906 178.533 176.600 0.045 0.000 0.983 117 E CA 1.039 57.466 56.400 0.045 0.000 0.818 117 E CB 0.050 29.786 29.700 0.061 0.000 0.758 117 E HN 0.607 nan 8.360 nan 0.000 0.467 118 E N 0.593 120.813 120.200 0.033 0.000 2.112 118 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 118 E C 1.883 178.490 176.600 0.012 0.000 0.979 118 E CA 0.474 56.895 56.400 0.035 0.000 0.814 118 E CB 0.206 29.927 29.700 0.036 0.000 0.762 118 E HN -0.025 nan 8.360 nan 0.000 0.460 119 K N 0.694 121.084 120.400 -0.017 0.000 2.097 119 K HA -0.068 4.251 4.320 -0.000 0.000 0.205 119 K C 2.129 178.678 176.600 -0.085 0.000 1.050 119 K CA 0.737 57.002 56.287 -0.038 0.000 0.938 119 K CB -0.176 32.288 32.500 -0.059 0.000 0.718 119 K HN 0.198 nan 8.250 nan 0.000 0.442 120 L N 0.328 121.472 121.223 -0.131 0.000 2.023 120 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 120 L C 1.886 178.530 176.870 -0.376 0.000 1.073 120 L CA 1.215 55.843 54.840 -0.353 0.000 0.745 120 L CB -0.461 41.435 42.059 -0.273 0.000 0.900 120 L HN 0.181 nan 8.230 nan 0.000 0.435 121 N N -0.356 118.359 118.700 0.024 0.000 2.364 121 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 121 N C 1.674 177.275 175.510 0.151 0.000 1.022 121 N CA 0.759 53.957 53.050 0.247 0.000 0.883 121 N CB 0.105 38.727 38.487 0.225 0.000 0.965 121 N HN 0.100 nan 8.380 nan 0.000 0.438 122 K N 0.775 121.204 120.400 0.047 0.000 2.044 122 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 122 K C 1.498 178.127 176.600 0.047 0.000 1.049 122 K CA 0.876 57.193 56.287 0.049 0.000 0.945 122 K CB -0.042 32.474 32.500 0.027 0.000 0.724 122 K HN 0.104 nan 8.250 nan 0.000 0.440 123 I N 0.237 120.797 120.570 -0.017 0.000 2.394 123 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 123 I C 1.448 177.616 176.117 0.084 0.000 1.136 123 I CA 0.698 61.998 61.300 0.000 0.000 1.425 123 I CB -0.232 37.760 38.000 -0.012 0.000 1.079 123 I HN 0.075 nan 8.210 nan 0.000 0.425 124 F N 1.439 121.465 119.950 0.127 0.000 2.171 124 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 124 F C 2.483 178.331 175.800 0.081 0.000 1.090 124 F CA 1.264 59.330 58.000 0.110 0.000 1.293 124 F CB -0.766 38.297 39.000 0.105 0.000 1.013 124 F HN 0.035 nan 8.300 nan 0.000 0.486 125 E N 0.200 120.553 120.200 0.255 0.000 2.008 125 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 125 E C 2.197 178.866 176.600 0.115 0.000 0.986 125 E CA 1.124 57.617 56.400 0.155 0.000 0.807 125 E CB -0.264 29.506 29.700 0.117 0.000 0.766 125 E HN 0.141 nan 8.360 nan 0.000 0.450 126 K N 0.279 120.737 120.400 0.095 0.000 2.107 126 K HA -0.216 4.104 4.320 -0.000 0.000 0.211 126 K C 1.726 178.365 176.600 0.065 0.000 1.049 126 K CA 1.517 57.843 56.287 0.066 0.000 0.927 126 K CB -0.114 32.416 32.500 0.050 0.000 0.714 126 K HN 0.131 nan 8.250 nan 0.000 0.452 127 L N -1.620 119.657 121.223 0.090 0.000 2.416 127 L HA 0.178 4.518 4.340 -0.000 0.000 0.216 127 L C 1.171 178.093 176.870 0.088 0.000 1.098 127 L CA 0.393 55.282 54.840 0.081 0.000 0.840 127 L CB 0.170 42.285 42.059 0.093 0.000 0.981 127 L HN 0.511 nan 8.230 nan 0.000 0.462 128 G N 0.791 109.659 108.800 0.113 0.000 2.204 128 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 128 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 128 G C 0.049 175.002 174.900 0.088 0.000 1.062 128 G CA -0.063 45.091 45.100 0.090 0.000 0.798 128 G HN 0.057 nan 8.290 nan 0.000 0.496 129 M N 0.000 119.682 119.600 0.137 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.359 55.300 0.098 0.000 0.988 129 M CB 0.000 32.722 32.600 0.204 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411