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 3d5d_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.853 120.555 118.700 0.002 0.000 2.926 2 N HA 0.158 4.898 4.740 -0.000 0.000 0.284 2 N C -0.015 175.497 175.510 0.003 0.000 1.303 2 N CA 0.311 53.363 53.050 0.003 0.000 1.062 2 N CB -0.077 38.411 38.487 0.003 0.000 1.389 2 N HN 0.348 nan 8.380 nan 0.000 0.538 3 R N -1.027 119.475 120.500 0.002 0.000 2.616 3 R HA 0.167 4.507 4.340 -0.000 0.000 0.427 3 R C 1.495 177.797 176.300 0.002 0.000 1.030 3 R CA -0.239 55.862 56.100 0.002 0.000 1.133 3 R CB 0.019 30.319 30.300 0.000 0.000 1.444 3 R HN 0.182 nan 8.270 nan 0.000 0.578 4 G N 1.257 110.059 108.800 0.004 0.000 2.596 4 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.223 4 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.223 4 G C 1.331 176.234 174.900 0.006 0.000 1.120 4 G CA 1.513 46.616 45.100 0.005 0.000 0.752 4 G HN 0.402 nan 8.290 nan 0.000 0.596 5 A N 0.415 123.239 122.820 0.007 0.000 1.826 5 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 5 A C 2.355 179.941 177.584 0.003 0.000 1.212 5 A CA 1.643 53.685 52.037 0.008 0.000 0.605 5 A CB -0.791 18.215 19.000 0.010 0.000 0.861 5 A HN 0.599 nan 8.150 nan 0.000 0.447 6 L N 0.112 121.336 121.223 0.000 0.000 2.089 6 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 6 L C 2.078 178.942 176.870 -0.010 0.000 1.079 6 L CA 1.696 56.532 54.840 -0.005 0.000 0.758 6 L CB -0.557 41.499 42.059 -0.005 0.000 0.891 6 L HN 0.395 nan 8.230 nan 0.000 0.433 7 I N -0.011 120.556 120.570 -0.006 0.000 2.091 7 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 7 I C 2.460 178.569 176.117 -0.014 0.000 1.061 7 I CA 1.771 63.067 61.300 -0.008 0.000 1.317 7 I CB -1.326 36.672 38.000 -0.003 0.000 1.031 7 I HN 0.374 nan 8.210 nan 0.000 0.401 8 K N 0.449 120.843 120.400 -0.010 0.000 2.152 8 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 8 K C 2.033 178.609 176.600 -0.040 0.000 1.048 8 K CA 1.084 57.363 56.287 -0.014 0.000 0.933 8 K CB -0.229 32.275 32.500 0.007 0.000 0.721 8 K HN 0.328 nan 8.250 nan 0.000 0.447 9 L N 0.272 121.474 121.223 -0.034 0.000 2.418 9 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 9 L C 2.065 178.895 176.870 -0.066 0.000 1.125 9 L CA 0.120 54.927 54.840 -0.054 0.000 0.835 9 L CB -0.093 41.949 42.059 -0.028 0.000 0.953 9 L HN -0.035 nan 8.230 nan 0.000 0.454 10 V N -0.128 119.758 119.914 -0.046 0.000 2.283 10 V HA -0.208 3.911 4.120 -0.000 0.000 0.243 10 V C 2.206 178.279 176.094 -0.036 0.000 1.039 10 V CA 1.570 63.848 62.300 -0.037 0.000 1.016 10 V CB -0.239 31.571 31.823 -0.021 0.000 0.650 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 E N 0.475 120.653 120.200 -0.036 0.000 2.333 11 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 11 E C 1.580 178.152 176.600 -0.046 0.000 1.007 11 E CA 0.685 57.080 56.400 -0.009 0.000 0.845 11 E CB -0.289 29.390 29.700 -0.034 0.000 0.766 11 E HN 0.409 nan 8.360 nan 0.000 0.507 12 S N 1.130 116.727 115.700 -0.172 0.000 3.227 12 S HA 0.026 4.496 4.470 -0.000 0.000 0.249 12 S C 0.763 175.247 174.600 -0.193 0.000 1.322 12 S CA -0.123 57.853 58.200 -0.373 0.000 1.253 12 S CB -0.429 62.519 63.200 -0.421 0.000 1.076 12 S HN 0.303 nan 8.310 nan 0.000 0.471 13 R N -0.523 119.969 120.500 -0.014 0.000 2.426 13 R HA 0.165 4.505 4.340 -0.000 0.000 0.263 13 R C -0.163 176.081 176.300 -0.093 0.000 0.961 13 R CA 0.058 56.121 56.100 -0.062 0.000 1.086 13 R CB -0.375 29.871 30.300 -0.091 0.000 1.186 13 R HN 0.312 nan 8.270 nan 0.000 0.537 14 Y N 1.311 121.491 120.300 -0.200 0.000 2.493 14 Y HA 0.102 4.652 4.550 -0.000 0.000 0.275 14 Y C 1.202 177.110 175.900 0.013 0.000 1.183 14 Y CA -1.156 56.902 58.100 -0.071 0.000 1.258 14 Y CB 0.020 38.465 38.460 -0.025 0.000 1.108 14 Y HN -0.019 nan 8.280 nan 0.000 0.521 15 V N -0.417 119.522 119.914 0.043 0.000 3.139 15 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 15 V C 0.196 176.394 176.094 0.173 0.000 1.095 15 V CA -0.784 61.523 62.300 0.012 0.000 1.160 15 V CB 0.951 32.712 31.823 -0.103 0.000 1.003 15 V HN 0.142 nan 8.190 nan 0.000 0.489 16 R N 1.315 122.053 120.500 0.396 0.000 2.522 16 R HA 0.422 4.762 4.340 -0.000 0.000 0.283 16 R C -0.001 176.475 176.300 0.294 0.000 1.074 16 R CA 0.079 56.366 56.100 0.312 0.000 0.925 16 R CB 1.478 31.937 30.300 0.265 0.000 1.205 16 R HN 0.961 nan 8.270 nan 0.000 0.436 17 T N 0.164 114.810 114.554 0.153 0.000 3.129 17 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 17 T C 0.295 175.023 174.700 0.047 0.000 1.018 17 T CA -0.020 62.145 62.100 0.108 0.000 0.903 17 T CB 0.064 68.984 68.868 0.086 0.000 1.067 17 T HN 0.525 nan 8.240 nan 0.000 0.549 18 D N 1.977 122.398 120.400 0.035 0.000 2.663 18 D HA 0.092 4.732 4.640 -0.000 0.000 0.243 18 D C -0.028 176.248 176.300 -0.041 0.000 1.218 18 D CA -0.151 53.848 54.000 -0.000 0.000 0.846 18 D CB -0.443 40.359 40.800 0.003 0.000 1.014 18 D HN 0.431 nan 8.370 nan 0.000 0.476 19 L N 0.194 121.382 121.223 -0.058 0.000 2.404 19 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 19 L C -2.230 174.556 176.870 -0.141 0.000 0.980 19 L CA -1.928 52.827 54.840 -0.142 0.000 0.836 19 L CB 1.886 43.832 42.059 -0.187 0.000 1.238 19 L HN -0.252 nan 8.230 nan 0.000 0.408 20 P HA 0.157 nan 4.420 nan 0.000 0.274 20 P C -0.687 176.574 177.300 -0.065 0.000 1.264 20 P CA -0.500 62.525 63.100 -0.124 0.000 0.795 20 P CB 0.487 32.099 31.700 -0.148 0.000 1.064 21 E N -0.184 120.047 120.200 0.051 0.000 2.318 21 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 21 E C -0.703 176.120 176.600 0.371 0.000 1.069 21 E CA -0.409 56.119 56.400 0.213 0.000 0.893 21 E CB 0.539 30.303 29.700 0.107 0.000 1.076 21 E HN 0.458 nan 8.360 nan 0.000 0.414 22 F N -1.684 118.214 119.950 -0.087 0.000 3.362 22 F HA 0.371 4.898 4.527 -0.000 0.000 0.360 22 F C -1.098 174.659 175.800 -0.072 0.000 1.163 22 F CA -1.177 56.773 58.000 -0.083 0.000 1.359 22 F CB 0.557 39.484 39.000 -0.121 0.000 1.735 22 F HN 0.157 nan 8.300 nan 0.000 0.763 23 R N 3.374 123.813 120.500 -0.102 0.000 2.474 23 R HA 0.509 4.849 4.340 -0.000 0.000 0.295 23 R C -2.628 173.605 176.300 -0.112 0.000 0.980 23 R CA -2.023 53.976 56.100 -0.169 0.000 0.934 23 R CB 1.348 31.595 30.300 -0.088 0.000 1.101 23 R HN 0.297 nan 8.270 nan 0.000 0.469 24 P HA -0.130 nan 4.420 nan 0.000 0.259 24 P C 0.273 177.547 177.300 -0.043 0.000 1.163 24 P CA 0.973 64.020 63.100 -0.089 0.000 0.760 24 P CB 0.351 31.992 31.700 -0.098 0.000 0.762 25 G N 1.986 110.768 108.800 -0.029 0.000 2.237 25 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.153 25 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.153 25 G C -1.004 173.906 174.900 0.016 0.000 1.039 25 G CA -0.196 44.901 45.100 -0.005 0.000 0.719 25 G HN 0.797 nan 8.290 nan 0.000 0.491 26 D N -0.788 119.630 120.400 0.031 0.000 2.931 26 D HA 0.527 5.167 4.640 -0.000 0.000 0.215 26 D C -0.144 176.200 176.300 0.073 0.000 1.297 26 D CA -0.031 53.999 54.000 0.050 0.000 0.892 26 D CB 0.825 41.661 40.800 0.059 0.000 1.642 26 D HN 0.224 nan 8.370 nan 0.000 0.560 27 T N 0.381 114.969 114.554 0.057 0.000 2.918 27 T HA 0.524 4.874 4.350 -0.000 0.000 0.302 27 T C -0.446 174.300 174.700 0.075 0.000 1.045 27 T CA -0.168 61.969 62.100 0.063 0.000 1.114 27 T CB 0.616 69.504 68.868 0.033 0.000 0.965 27 T HN 0.728 nan 8.240 nan 0.000 0.540 28 V N 5.897 125.869 119.914 0.097 0.000 3.023 28 V HA 0.689 4.809 4.120 -0.000 0.000 0.294 28 V C -1.401 174.757 176.094 0.108 0.000 1.324 28 V CA -1.007 61.345 62.300 0.086 0.000 0.979 28 V CB 2.211 34.091 31.823 0.096 0.000 1.093 28 V HN 1.134 nan 8.190 nan 0.000 0.434 29 R N 4.813 125.352 120.500 0.065 0.000 2.514 29 R HA 0.895 5.235 4.340 -0.000 0.000 0.301 29 R C -1.175 175.162 176.300 0.062 0.000 0.962 29 R CA -0.540 55.610 56.100 0.083 0.000 0.882 29 R CB 2.020 32.346 30.300 0.043 0.000 1.143 29 R HN 1.181 nan 8.270 nan 0.000 0.452 30 V N -0.570 119.399 119.914 0.092 0.000 2.588 30 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 30 V C -0.442 175.661 176.094 0.015 0.000 1.042 30 V CA -0.829 61.469 62.300 -0.003 0.000 0.877 30 V CB 1.963 33.702 31.823 -0.141 0.000 0.996 30 V HN 0.802 nan 8.190 nan 0.000 0.425 31 S N 4.655 120.359 115.700 0.008 0.000 2.399 31 S HA 0.493 4.963 4.470 -0.000 0.000 0.301 31 S C -0.753 173.881 174.600 0.057 0.000 1.093 31 S CA -0.137 58.084 58.200 0.036 0.000 1.077 31 S CB -0.047 63.162 63.200 0.016 0.000 0.980 31 S HN 0.760 nan 8.310 nan 0.000 0.494 32 Y N 2.954 123.196 120.300 -0.097 0.000 2.323 32 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 32 Y C 0.570 176.439 175.900 -0.052 0.000 1.092 32 Y CA -1.208 56.821 58.100 -0.118 0.000 1.150 32 Y CB 0.739 39.106 38.460 -0.155 0.000 1.200 32 Y HN 0.454 nan 8.280 nan 0.000 0.472 33 K N 5.131 125.283 120.400 -0.413 0.000 2.199 33 K HA 0.180 4.500 4.320 -0.000 0.000 0.226 33 K C -0.917 175.512 176.600 -0.285 0.000 1.237 33 K CA -0.033 56.076 56.287 -0.297 0.000 1.170 33 K CB -0.421 31.908 32.500 -0.285 0.000 1.418 33 K HN 0.307 nan 8.250 nan 0.000 0.255 34 V N 3.582 123.435 119.914 -0.102 0.000 2.498 34 V HA 0.047 4.167 4.120 -0.000 0.000 0.279 34 V C 0.343 176.429 176.094 -0.013 0.000 1.048 34 V CA -0.684 61.612 62.300 -0.007 0.000 0.967 34 V CB 0.787 32.672 31.823 0.103 0.000 0.988 34 V HN 0.546 nan 8.190 nan 0.000 0.473 35 K N 3.303 123.696 120.400 -0.011 0.000 2.276 35 K HA 0.483 4.803 4.320 -0.000 0.000 0.283 35 K C -0.071 176.534 176.600 0.008 0.000 1.044 35 K CA -0.515 55.768 56.287 -0.008 0.000 0.944 35 K CB 1.704 34.198 32.500 -0.011 0.000 1.012 35 K HN 0.523 nan 8.250 nan 0.000 0.472 36 E N 2.655 122.859 120.200 0.006 0.000 4.452 36 E HA 0.150 4.500 4.350 -0.000 0.000 0.538 36 E C 1.673 178.278 176.600 0.008 0.000 0.919 36 E CA 0.881 57.287 56.400 0.010 0.000 3.456 36 E CB -0.414 29.291 29.700 0.008 0.000 2.092 36 E HN 0.738 nan 8.360 nan 0.000 0.530 37 G N -0.122 108.682 108.800 0.007 0.000 2.476 37 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 37 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 37 G C 0.994 175.896 174.900 0.004 0.000 1.164 37 G CA 1.819 46.922 45.100 0.005 0.000 0.768 37 G HN 0.554 nan 8.290 nan 0.000 0.560 38 N N -1.035 117.667 118.700 0.002 0.000 2.026 38 N HA 0.005 4.745 4.740 -0.000 0.000 0.239 38 N C 1.002 176.510 175.510 -0.002 0.000 1.283 38 N CA 0.122 53.172 53.050 0.000 0.000 0.816 38 N CB 0.246 38.733 38.487 0.001 0.000 1.263 38 N HN 0.550 nan 8.380 nan 0.000 0.470 39 R N 0.811 121.310 120.500 -0.002 0.000 2.571 39 R HA 0.618 4.958 4.340 -0.000 0.000 0.259 39 R C -0.741 175.555 176.300 -0.008 0.000 1.226 39 R CA -0.118 55.979 56.100 -0.004 0.000 1.157 39 R CB -0.170 30.128 30.300 -0.003 0.000 1.220 39 R HN -0.163 nan 8.270 nan 0.000 0.605 40 T N 0.010 114.557 114.554 -0.012 0.000 2.863 40 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 40 T C -0.488 174.202 174.700 -0.015 0.000 1.009 40 T CA -0.855 61.234 62.100 -0.019 0.000 0.989 40 T CB 1.638 70.488 68.868 -0.030 0.000 1.004 40 T HN 0.380 nan 8.240 nan 0.000 0.455 41 R N 1.277 121.769 120.500 -0.015 0.000 3.080 41 R HA 0.628 4.968 4.340 -0.000 0.000 0.248 41 R C -0.940 175.355 176.300 -0.007 0.000 1.324 41 R CA -0.826 55.271 56.100 -0.005 0.000 1.036 41 R CB 1.125 31.431 30.300 0.009 0.000 1.360 41 R HN 0.765 nan 8.270 nan 0.000 0.479 42 I N -0.483 120.094 120.570 0.011 0.000 2.864 42 I HA 0.310 4.479 4.170 -0.000 0.000 0.328 42 I C 0.059 176.209 176.117 0.054 0.000 1.436 42 I CA -0.534 60.778 61.300 0.020 0.000 0.821 42 I CB 1.056 39.060 38.000 0.007 0.000 2.121 42 I HN 0.350 nan 8.210 nan 0.000 0.582 43 Q N 2.519 122.365 119.800 0.076 0.000 2.478 43 Q HA -0.062 4.278 4.340 -0.000 0.000 0.323 43 Q C -0.644 175.436 176.000 0.133 0.000 1.087 43 Q CA 0.726 56.590 55.803 0.102 0.000 1.056 43 Q CB 0.446 29.257 28.738 0.122 0.000 1.018 43 Q HN 0.472 nan 8.270 nan 0.000 0.387 44 D N 3.822 124.287 120.400 0.109 0.000 2.382 44 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 44 D C -1.122 175.292 176.300 0.189 0.000 1.120 44 D CA 0.337 54.407 54.000 0.117 0.000 0.890 44 D CB 0.329 41.169 40.800 0.066 0.000 1.201 44 D HN 0.410 nan 8.370 nan 0.000 0.433 45 F N 1.762 121.732 119.950 0.033 0.000 2.496 45 F HA 0.247 4.773 4.527 -0.000 0.000 0.341 45 F C -0.469 175.369 175.800 0.063 0.000 1.134 45 F CA -0.910 57.126 58.000 0.059 0.000 0.968 45 F CB 1.384 40.442 39.000 0.097 0.000 1.205 45 F HN 0.070 nan 8.300 nan 0.000 0.436 46 E N 4.362 124.388 120.200 -0.290 0.000 2.073 46 E HA 0.663 5.013 4.350 -0.000 0.000 0.269 46 E C -0.447 176.009 176.600 -0.239 0.000 0.917 46 E CA -0.296 56.008 56.400 -0.160 0.000 0.757 46 E CB 0.910 30.550 29.700 -0.099 0.000 1.111 46 E HN 0.808 nan 8.360 nan 0.000 0.410 47 G N 2.635 111.389 108.800 -0.078 0.000 2.663 47 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 47 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 47 G C -1.239 173.702 174.900 0.068 0.000 1.372 47 G CA -0.821 44.258 45.100 -0.035 0.000 0.781 47 G HN 0.369 nan 8.290 nan 0.000 0.491 48 I N -0.130 120.475 120.570 0.059 0.000 2.676 48 I HA 0.509 4.678 4.170 -0.000 0.000 0.309 48 I C 0.476 176.651 176.117 0.098 0.000 0.990 48 I CA -1.054 60.285 61.300 0.065 0.000 1.168 48 I CB 1.883 39.889 38.000 0.011 0.000 1.343 48 I HN 0.260 nan 8.210 nan 0.000 0.482 49 V N 5.405 125.380 119.914 0.103 0.000 2.461 49 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 49 V C 0.283 176.361 176.094 -0.027 0.000 1.047 49 V CA 0.412 62.778 62.300 0.110 0.000 0.955 49 V CB 0.780 32.685 31.823 0.137 0.000 0.988 49 V HN 0.674 nan 8.190 nan 0.000 0.471 50 I N 5.536 126.059 120.570 -0.078 0.000 3.132 50 I HA 0.388 4.558 4.170 -0.000 0.000 0.255 50 I C 1.186 177.135 176.117 -0.281 0.000 1.118 50 I CA 0.627 61.784 61.300 -0.239 0.000 1.463 50 I CB -0.170 37.639 38.000 -0.320 0.000 1.356 50 I HN 0.620 nan 8.210 nan 0.000 0.463 51 R N 1.783 122.153 120.500 -0.217 0.000 2.589 51 R HA 0.662 5.002 4.340 -0.000 0.000 0.293 51 R C -1.407 174.864 176.300 -0.048 0.000 0.963 51 R CA -0.410 55.589 56.100 -0.168 0.000 0.905 51 R CB 1.292 31.501 30.300 -0.152 0.000 1.144 51 R HN 0.109 nan 8.270 nan 0.000 0.459 52 I N 4.522 125.061 120.570 -0.051 0.000 2.517 52 I HA 0.271 4.441 4.170 -0.000 0.000 0.280 52 I C -0.398 175.710 176.117 -0.015 0.000 1.061 52 I CA -0.562 60.718 61.300 -0.032 0.000 1.091 52 I CB 1.805 39.714 38.000 -0.153 0.000 1.205 52 I HN 0.540 nan 8.210 nan 0.000 0.459 53 R N 6.977 127.490 120.500 0.022 0.000 2.369 53 R HA 0.401 4.741 4.340 -0.000 0.000 0.310 53 R C -0.483 175.833 176.300 0.027 0.000 1.141 53 R CA -0.594 55.518 56.100 0.020 0.000 1.116 53 R CB 0.475 30.787 30.300 0.020 0.000 1.135 53 R HN 0.551 nan 8.270 nan 0.000 0.529 54 R N 2.765 123.277 120.500 0.019 0.000 2.267 54 R HA 0.113 4.453 4.340 -0.000 0.000 0.319 54 R C -0.228 176.096 176.300 0.039 0.000 1.067 54 R CA -0.252 55.867 56.100 0.032 0.000 0.936 54 R CB 0.666 30.979 30.300 0.021 0.000 1.006 54 R HN 0.423 nan 8.270 nan 0.000 0.452 55 N N 1.676 120.408 118.700 0.053 0.000 2.639 55 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 55 N C 0.167 175.726 175.510 0.082 0.000 1.689 55 N CA 0.766 53.849 53.050 0.054 0.000 0.813 55 N CB 0.848 39.358 38.487 0.039 0.000 1.353 55 N HN 0.832 nan 8.380 nan 0.000 0.510 56 G N 1.215 110.074 108.800 0.098 0.000 2.574 56 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.301 56 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.301 56 G C 0.423 175.446 174.900 0.204 0.000 1.166 56 G CA 0.382 45.562 45.100 0.133 0.000 0.971 56 G HN 0.418 nan 8.290 nan 0.000 0.542 57 F N 3.695 123.667 119.950 0.037 0.000 2.266 57 F HA 0.290 4.817 4.527 -0.000 0.000 0.287 57 F C 1.952 177.810 175.800 0.097 0.000 1.255 57 F CA 0.909 58.934 58.000 0.041 0.000 1.201 57 F CB 0.088 39.083 39.000 -0.008 0.000 1.450 57 F HN 0.971 nan 8.300 nan 0.000 0.510 58 N N 0.660 118.794 118.700 -0.944 0.000 2.693 58 N HA -0.287 4.453 4.740 -0.000 0.000 0.255 58 N C -0.471 174.939 175.510 -0.166 0.000 0.975 58 N CA 0.487 53.196 53.050 -0.569 0.000 0.792 58 N CB -2.069 36.203 38.487 -0.359 0.000 0.931 58 N HN 0.502 nan 8.380 nan 0.000 0.541 59 T N 0.381 114.906 114.554 -0.049 0.000 2.811 59 T HA 0.255 4.605 4.350 -0.000 0.000 0.309 59 T C 0.736 175.494 174.700 0.097 0.000 1.005 59 T CA 0.081 62.208 62.100 0.045 0.000 0.955 59 T CB 0.740 69.666 68.868 0.096 0.000 0.970 59 T HN 0.423 nan 8.240 nan 0.000 0.496 60 T N 2.759 117.362 114.554 0.082 0.000 2.849 60 T HA 0.789 5.139 4.350 -0.000 0.000 0.276 60 T C -0.292 174.554 174.700 0.245 0.000 0.971 60 T CA -0.836 61.351 62.100 0.145 0.000 0.949 60 T CB 0.872 69.733 68.868 -0.011 0.000 1.093 60 T HN 0.682 nan 8.240 nan 0.000 0.545 61 F N -1.446 118.514 119.950 0.016 0.000 2.654 61 F HA 0.693 5.220 4.527 -0.000 0.000 0.308 61 F C -0.496 175.288 175.800 -0.027 0.000 1.108 61 F CA -1.041 56.962 58.000 0.006 0.000 0.957 61 F CB 1.388 40.442 39.000 0.090 0.000 1.309 61 F HN 0.882 nan 8.300 nan 0.000 0.446 62 T N 0.044 114.542 114.554 -0.094 0.000 2.918 62 T HA 0.822 5.171 4.350 -0.000 0.000 0.286 62 T C -1.365 173.300 174.700 -0.057 0.000 1.026 62 T CA -0.797 61.161 62.100 -0.238 0.000 1.031 62 T CB 1.732 70.487 68.868 -0.189 0.000 1.046 62 T HN 0.801 nan 8.240 nan 0.000 0.479 63 V N 2.588 122.452 119.914 -0.083 0.000 2.567 63 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 63 V C -0.151 176.060 176.094 0.195 0.000 1.047 63 V CA -0.939 61.456 62.300 0.158 0.000 0.880 63 V CB 1.607 33.684 31.823 0.423 0.000 1.009 63 V HN 1.050 nan 8.190 nan 0.000 0.429 64 R N 4.700 125.263 120.500 0.105 0.000 2.532 64 R HA 0.805 5.144 4.340 -0.000 0.000 0.295 64 R C -0.609 175.711 176.300 0.033 0.000 0.968 64 R CA -0.566 55.579 56.100 0.075 0.000 0.916 64 R CB 1.679 31.983 30.300 0.006 0.000 1.124 64 R HN 0.853 nan 8.270 nan 0.000 0.463 65 K N 0.989 121.388 120.400 -0.003 0.000 2.522 65 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 65 K C -1.530 175.044 176.600 -0.044 0.000 1.006 65 K CA -1.031 55.211 56.287 -0.075 0.000 0.890 65 K CB 1.839 34.197 32.500 -0.237 0.000 1.475 65 K HN 0.237 nan 8.250 nan 0.000 0.441 66 V N 1.113 121.004 119.914 -0.037 0.000 2.465 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 66 V C -0.483 175.628 176.094 0.027 0.000 1.045 66 V CA -0.428 61.872 62.300 -0.000 0.000 0.938 66 V CB 1.118 32.942 31.823 0.002 0.000 0.986 66 V HN 0.780 nan 8.190 nan 0.000 0.467 67 S N 3.970 119.717 115.700 0.078 0.000 2.496 67 S HA 0.483 4.953 4.470 -0.000 0.000 0.221 67 S C -0.421 174.373 174.600 0.324 0.000 1.260 67 S CA -0.447 57.863 58.200 0.183 0.000 1.181 67 S CB -0.175 63.053 63.200 0.045 0.000 1.136 67 S HN 0.742 nan 8.310 nan 0.000 0.467 68 Y N 2.094 122.384 120.300 -0.017 0.000 3.825 68 Y HA -0.338 4.212 4.550 -0.000 0.000 0.221 68 Y C 1.482 177.378 175.900 -0.006 0.000 1.195 68 Y CA 0.876 58.970 58.100 -0.009 0.000 1.699 68 Y CB -1.448 37.010 38.460 -0.004 0.000 1.531 68 Y HN 1.116 nan 8.280 nan 0.000 0.640 69 G N -2.166 106.703 108.800 0.115 0.000 2.278 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.210 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.210 69 G C -0.174 174.760 174.900 0.056 0.000 1.000 69 G CA -0.250 44.889 45.100 0.065 0.000 0.635 69 G HN 0.471 nan 8.290 nan 0.000 0.495 70 V N 1.257 121.212 119.914 0.068 0.000 2.630 70 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 70 V C 0.937 177.055 176.094 0.039 0.000 1.046 70 V CA -0.127 62.200 62.300 0.045 0.000 0.934 70 V CB 1.693 33.539 31.823 0.037 0.000 1.003 70 V HN 0.840 nan 8.190 nan 0.000 0.451 71 G N 2.266 111.083 108.800 0.029 0.000 2.338 71 G HA2 0.569 4.528 3.960 -0.000 0.000 0.298 71 G HA3 0.569 4.528 3.960 -0.000 0.000 0.298 71 G C -0.957 173.962 174.900 0.032 0.000 1.140 71 G CA -0.256 44.858 45.100 0.025 0.000 0.860 71 G HN 0.545 nan 8.290 nan 0.000 0.470 72 V N 2.586 122.528 119.914 0.047 0.000 2.604 72 V HA 0.462 4.582 4.120 -0.000 0.000 0.305 72 V C -0.319 175.854 176.094 0.133 0.000 1.043 72 V CA -0.838 61.511 62.300 0.082 0.000 0.888 72 V CB 1.798 33.693 31.823 0.120 0.000 0.995 72 V HN 0.852 nan 8.190 nan 0.000 0.429 73 E N 3.729 123.970 120.200 0.069 0.000 2.244 73 E HA 0.753 5.103 4.350 -0.000 0.000 0.266 73 E C -1.017 175.496 176.600 -0.144 0.000 0.914 73 E CA -1.023 55.388 56.400 0.018 0.000 0.794 73 E CB 2.850 32.530 29.700 -0.033 0.000 1.210 73 E HN 0.466 nan 8.360 nan 0.000 0.414 74 R N 1.444 121.730 120.500 -0.357 0.000 2.564 74 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 74 R C -1.256 174.380 176.300 -1.108 0.000 1.031 74 R CA -0.834 54.753 56.100 -0.855 0.000 0.904 74 R CB 1.421 30.868 30.300 -1.423 0.000 1.199 74 R HN 0.395 nan 8.270 nan 0.000 0.443 75 I N 3.739 123.725 120.570 -0.974 0.000 2.321 75 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 75 I C -0.636 174.893 176.117 -0.981 0.000 0.998 75 I CA 0.061 60.863 61.300 -0.830 0.000 1.227 75 I CB 0.710 38.453 38.000 -0.428 0.000 1.368 75 I HN 0.382 nan 8.210 nan 0.000 0.466 76 F N 6.820 126.344 119.950 -0.711 0.000 2.467 76 F HA 0.474 5.001 4.527 -0.000 0.000 0.336 76 F C -2.126 173.497 175.800 -0.295 0.000 1.123 76 F CA -2.516 55.117 58.000 -0.611 0.000 0.964 76 F CB 1.517 40.019 39.000 -0.830 0.000 1.136 76 F HN 0.260 nan 8.300 nan 0.000 0.447 77 P HA 0.026 nan 4.420 nan 0.000 0.265 77 P C 0.930 178.354 177.300 0.208 0.000 1.222 77 P CA 0.307 63.459 63.100 0.088 0.000 0.767 77 P CB 0.667 32.396 31.700 0.049 0.000 0.801 78 L N 4.098 125.470 121.223 0.248 0.000 1.978 78 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 78 L C 1.027 177.904 176.870 0.012 0.000 1.075 78 L CA 1.905 56.868 54.840 0.205 0.000 0.767 78 L CB -0.374 41.707 42.059 0.036 0.000 0.890 78 L HN 0.537 nan 8.230 nan 0.000 0.434 79 H N -1.150 117.995 119.070 0.125 0.000 2.770 79 H HA 0.134 4.690 4.556 -0.000 0.000 0.315 79 H C 0.352 175.790 175.328 0.183 0.000 1.127 79 H CA -0.170 55.983 56.048 0.175 0.000 1.155 79 H CB -0.060 29.884 29.762 0.304 0.000 1.397 79 H HN 0.099 nan 8.280 nan 0.000 0.538 80 S N 1.401 117.232 115.700 0.219 0.000 2.531 80 S HA 0.057 4.527 4.470 -0.000 0.000 0.279 80 S C -1.443 173.261 174.600 0.173 0.000 1.305 80 S CA -1.358 56.965 58.200 0.205 0.000 1.058 80 S CB 0.697 64.035 63.200 0.229 0.000 0.899 80 S HN 0.217 nan 8.310 nan 0.000 0.493 81 P HA 0.090 nan 4.420 nan 0.000 0.239 81 P C 0.275 177.584 177.300 0.014 0.000 1.184 81 P CA 0.683 63.843 63.100 0.100 0.000 0.760 81 P CB 0.041 31.810 31.700 0.116 0.000 0.884 82 L N -1.431 119.778 121.223 -0.023 0.000 2.808 82 L HA 0.254 4.594 4.340 -0.000 0.000 0.246 82 L C 0.665 177.420 176.870 -0.192 0.000 1.153 82 L CA -0.089 54.613 54.840 -0.230 0.000 0.956 82 L CB 0.122 41.857 42.059 -0.541 0.000 1.270 82 L HN -0.094 nan 8.230 nan 0.000 0.528 83 I N 0.829 121.411 120.570 0.020 0.000 2.224 83 I HA 0.013 4.183 4.170 -0.000 0.000 0.293 83 I C 1.340 177.455 176.117 -0.004 0.000 1.155 83 I CA -0.182 61.151 61.300 0.055 0.000 1.297 83 I CB 0.915 38.956 38.000 0.067 0.000 1.487 83 I HN 0.182 nan 8.210 nan 0.000 0.564 84 Q N 5.537 125.320 119.800 -0.028 0.000 1.943 84 Q HA -0.149 4.191 4.340 -0.000 0.000 0.213 84 Q C -0.148 175.835 176.000 -0.028 0.000 1.017 84 Q CA 2.063 57.848 55.803 -0.030 0.000 0.874 84 Q CB 0.225 28.944 28.738 -0.032 0.000 0.960 84 Q HN 0.515 nan 8.270 nan 0.000 0.417 85 K N 0.154 120.534 120.400 -0.032 0.000 2.601 85 K HA 0.334 4.654 4.320 -0.000 0.000 0.249 85 K C -1.362 175.200 176.600 -0.063 0.000 0.966 85 K CA -0.441 55.819 56.287 -0.045 0.000 0.827 85 K CB 1.918 34.398 32.500 -0.034 0.000 1.178 85 K HN 0.279 nan 8.250 nan 0.000 0.437 86 I N 3.274 123.781 120.570 -0.105 0.000 2.301 86 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 86 I C -1.208 174.816 176.117 -0.154 0.000 1.046 86 I CA 0.058 61.267 61.300 -0.150 0.000 1.282 86 I CB 0.427 38.265 38.000 -0.269 0.000 1.409 86 I HN 0.617 nan 8.210 nan 0.000 0.484 87 D N 7.483 127.824 120.400 -0.098 0.000 2.256 87 D HA 0.330 4.970 4.640 -0.000 0.000 0.240 87 D C -0.051 176.211 176.300 -0.064 0.000 1.062 87 D CA -0.219 53.737 54.000 -0.074 0.000 0.832 87 D CB 2.250 43.026 40.800 -0.039 0.000 1.135 87 D HN 0.470 nan 8.370 nan 0.000 0.484 88 I N 2.691 123.222 120.570 -0.064 0.000 2.519 88 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 88 I C 0.437 176.549 176.117 -0.009 0.000 1.047 88 I CA 0.234 61.516 61.300 -0.030 0.000 1.381 88 I CB 1.486 39.472 38.000 -0.024 0.000 1.417 88 I HN 0.242 nan 8.210 nan 0.000 0.540 89 V N 5.522 125.441 119.914 0.007 0.000 3.371 89 V HA 0.423 4.543 4.120 -0.000 0.000 0.246 89 V C -0.344 175.757 176.094 0.012 0.000 1.303 89 V CA 0.727 63.032 62.300 0.008 0.000 1.156 89 V CB 0.132 31.961 31.823 0.009 0.000 0.929 89 V HN 0.890 nan 8.190 nan 0.000 0.459 90 Q N 0.910 120.722 119.800 0.020 0.000 2.430 90 Q HA 0.437 4.777 4.340 -0.000 0.000 0.253 90 Q C -1.201 174.817 176.000 0.030 0.000 0.945 90 Q CA -0.307 55.509 55.803 0.021 0.000 0.964 90 Q CB 1.528 30.277 28.738 0.017 0.000 1.460 90 Q HN 0.503 nan 8.270 nan 0.000 0.428 91 R N 1.403 121.920 120.500 0.028 0.000 2.598 91 R HA 0.931 5.271 4.340 -0.000 0.000 0.279 91 R C -0.164 176.152 176.300 0.027 0.000 0.984 91 R CA -0.458 55.662 56.100 0.033 0.000 0.999 91 R CB 1.964 32.283 30.300 0.033 0.000 1.114 91 R HN 0.752 nan 8.270 nan 0.000 0.493 92 G N 0.625 109.442 108.800 0.027 0.000 2.727 92 G HA2 0.378 4.338 3.960 -0.000 0.000 0.289 92 G HA3 0.378 4.338 3.960 -0.000 0.000 0.289 92 G C -1.500 173.416 174.900 0.027 0.000 1.418 92 G CA -0.844 44.271 45.100 0.027 0.000 0.818 92 G HN 0.337 nan 8.290 nan 0.000 0.486 93 R N -0.147 120.371 120.500 0.031 0.000 2.442 93 R HA 0.570 4.910 4.340 -0.000 0.000 0.291 93 R C 0.941 177.268 176.300 0.044 0.000 1.069 93 R CA 0.955 57.075 56.100 0.033 0.000 1.022 93 R CB 0.924 31.244 30.300 0.033 0.000 0.976 93 R HN 0.612 nan 8.270 nan 0.000 0.443 94 A N 3.553 126.395 122.820 0.038 0.000 2.070 94 A HA 0.204 4.524 4.320 -0.000 0.000 0.221 94 A C 0.568 178.194 177.584 0.070 0.000 1.603 94 A CA 0.727 52.792 52.037 0.046 0.000 0.639 94 A CB -0.191 18.821 19.000 0.021 0.000 1.235 94 A HN 0.723 nan 8.150 nan 0.000 0.518 95 R N -1.834 118.694 120.500 0.047 0.000 3.875 95 R HA -0.150 4.190 4.340 -0.000 0.000 0.321 95 R C -0.065 176.274 176.300 0.065 0.000 1.196 95 R CA 1.483 57.609 56.100 0.044 0.000 0.868 95 R CB -1.738 28.582 30.300 0.034 0.000 1.333 95 R HN 0.774 nan 8.270 nan 0.000 0.522 96 R N -2.871 117.675 120.500 0.076 0.000 2.741 96 R HA 0.717 5.057 4.340 -0.000 0.000 0.276 96 R C -0.423 175.910 176.300 0.055 0.000 1.028 96 R CA 0.097 56.257 56.100 0.100 0.000 0.865 96 R CB 0.307 30.740 30.300 0.222 0.000 1.268 96 R HN 0.003 nan 8.270 nan 0.000 0.475 97 A N 0.961 123.811 122.820 0.050 0.000 2.164 97 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 97 A C -0.549 177.020 177.584 -0.024 0.000 2.050 97 A CA 0.190 52.232 52.037 0.009 0.000 0.910 97 A CB -0.132 18.879 19.000 0.019 0.000 1.391 97 A HN 0.334 nan 8.150 nan 0.000 0.614 98 K N 1.699 122.104 120.400 0.010 0.000 2.250 98 K HA 0.418 4.738 4.320 -0.000 0.000 0.285 98 K C -0.969 175.602 176.600 -0.050 0.000 1.097 98 K CA -0.007 56.244 56.287 -0.061 0.000 0.913 98 K CB 0.441 33.043 32.500 0.170 0.000 1.179 98 K HN 0.387 nan 8.250 nan 0.000 0.462 99 L N 0.951 122.022 121.223 -0.254 0.000 2.923 99 L HA 0.330 4.670 4.340 -0.000 0.000 0.231 99 L C -0.035 176.512 176.870 -0.539 0.000 1.300 99 L CA -0.214 54.425 54.840 -0.336 0.000 1.184 99 L CB -0.781 40.997 42.059 -0.468 0.000 1.511 99 L HN 0.428 nan 8.230 nan 0.000 0.448 100 Y N 0.076 120.268 120.300 -0.179 0.000 2.483 100 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 100 Y C 2.120 177.937 175.900 -0.139 0.000 1.143 100 Y CA 1.298 59.315 58.100 -0.140 0.000 1.289 100 Y CB -0.802 37.634 38.460 -0.040 0.000 0.983 100 Y HN 0.586 nan 8.280 nan 0.000 0.556 101 F N 0.261 120.295 119.950 0.140 0.000 2.373 101 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 101 F C 1.897 177.730 175.800 0.055 0.000 1.080 101 F CA 0.837 58.887 58.000 0.083 0.000 1.417 101 F CB -1.287 37.747 39.000 0.058 0.000 1.070 101 F HN 0.157 nan 8.300 nan 0.000 0.546 102 I N 0.048 120.391 120.570 -0.378 0.000 2.493 102 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 102 I C 2.375 178.481 176.117 -0.019 0.000 1.160 102 I CA 0.939 62.136 61.300 -0.170 0.000 1.445 102 I CB -0.544 37.272 38.000 -0.308 0.000 1.086 102 I HN 0.037 nan 8.210 nan 0.000 0.433 103 R N 1.611 122.106 120.500 -0.008 0.000 2.096 103 R HA -0.165 4.174 4.340 -0.000 0.000 0.240 103 R C 2.172 178.506 176.300 0.055 0.000 1.139 103 R CA 2.058 58.178 56.100 0.033 0.000 0.952 103 R CB -0.863 29.474 30.300 0.061 0.000 0.854 103 R HN 0.511 nan 8.270 nan 0.000 0.436 104 N N 0.920 119.674 118.700 0.089 0.000 2.000 104 N HA -0.156 4.584 4.740 -0.000 0.000 0.198 104 N C 0.621 176.178 175.510 0.077 0.000 1.057 104 N CA 1.287 54.390 53.050 0.090 0.000 0.858 104 N CB -0.212 38.349 38.487 0.123 0.000 1.057 104 N HN 0.152 nan 8.380 nan 0.000 0.423 105 L N 1.573 122.857 121.223 0.101 0.000 2.504 105 L HA 0.244 4.584 4.340 -0.000 0.000 0.249 105 L C -0.152 176.761 176.870 0.071 0.000 1.120 105 L CA -0.419 54.470 54.840 0.081 0.000 0.997 105 L CB 0.661 42.773 42.059 0.089 0.000 1.349 105 L HN 0.029 nan 8.230 nan 0.000 0.439 106 S N -0.798 114.930 115.700 0.046 0.000 3.869 106 S HA 0.416 4.886 4.470 -0.000 0.000 0.241 106 S C -0.375 174.240 174.600 0.026 0.000 1.363 106 S CA -0.775 57.443 58.200 0.030 0.000 0.894 106 S CB -0.317 62.893 63.200 0.017 0.000 1.519 106 S HN 0.612 nan 8.310 nan 0.000 0.470 107 D N 1.368 121.786 120.400 0.030 0.000 3.076 107 D HA 0.341 4.981 4.640 -0.000 0.000 0.301 107 D C 0.691 177.005 176.300 0.023 0.000 1.260 107 D CA -1.082 52.931 54.000 0.023 0.000 1.027 107 D CB 0.039 40.853 40.800 0.024 0.000 1.370 107 D HN 0.201 nan 8.370 nan 0.000 0.602 108 R N -0.147 120.364 120.500 0.019 0.000 2.357 108 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 108 R C 1.086 177.400 176.300 0.024 0.000 1.047 108 R CA 1.033 57.143 56.100 0.018 0.000 1.034 108 R CB -0.685 29.622 30.300 0.012 0.000 0.875 108 R HN 0.443 nan 8.270 nan 0.000 0.473 109 E N 0.128 120.347 120.200 0.031 0.000 2.190 109 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 109 E C 1.220 177.855 176.600 0.058 0.000 0.978 109 E CA 0.197 56.620 56.400 0.039 0.000 0.839 109 E CB 0.026 29.749 29.700 0.039 0.000 0.787 109 E HN 0.195 nan 8.360 nan 0.000 0.473 110 I N 1.775 122.384 120.570 0.064 0.000 2.700 110 I HA -0.210 3.960 4.170 -0.000 0.000 0.261 110 I C 1.808 177.965 176.117 0.066 0.000 1.219 110 I CA 1.180 62.530 61.300 0.084 0.000 1.463 110 I CB -0.102 37.933 38.000 0.059 0.000 1.092 110 I HN -0.013 nan 8.210 nan 0.000 0.452 111 R N 0.169 120.696 120.500 0.046 0.000 2.100 111 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 111 R C 1.980 178.303 176.300 0.038 0.000 1.091 111 R CA 1.116 57.238 56.100 0.035 0.000 0.986 111 R CB -0.469 29.845 30.300 0.023 0.000 0.888 111 R HN 0.343 nan 8.270 nan 0.000 0.444 112 R N 0.919 121.441 120.500 0.037 0.000 2.275 112 R HA 0.096 4.435 4.340 -0.000 0.000 0.199 112 R C 1.690 178.014 176.300 0.040 0.000 0.989 112 R CA 0.921 57.040 56.100 0.031 0.000 1.016 112 R CB -0.053 30.261 30.300 0.022 0.000 0.918 112 R HN -0.020 nan 8.270 nan 0.000 0.473 113 K N 0.706 121.144 120.400 0.062 0.000 2.128 113 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 113 K C 0.122 176.786 176.600 0.106 0.000 1.050 113 K CA 0.651 56.988 56.287 0.084 0.000 0.966 113 K CB 0.304 32.889 32.500 0.142 0.000 0.759 113 K HN 0.177 nan 8.250 nan 0.000 0.454 114 L N 3.445 124.731 121.223 0.105 0.000 2.315 114 L HA 0.250 4.589 4.340 -0.000 0.000 0.278 114 L C 0.243 177.144 176.870 0.053 0.000 1.088 114 L CA -0.821 54.070 54.840 0.085 0.000 0.899 114 L CB 0.580 42.680 42.059 0.069 0.000 1.277 114 L HN 0.159 nan 8.230 nan 0.000 0.431 115 R N 2.155 122.683 120.500 0.046 0.000 3.357 115 R HA 0.372 4.712 4.340 -0.000 0.000 0.218 115 R C 0.189 176.506 176.300 0.027 0.000 1.015 115 R CA -0.219 55.900 56.100 0.031 0.000 1.122 115 R CB 0.057 30.372 30.300 0.026 0.000 0.804 115 R HN 0.504 nan 8.270 nan 0.000 0.466 116 A N 1.141 123.974 122.820 0.021 0.000 2.323 116 A HA 0.169 4.489 4.320 -0.000 0.000 0.305 116 A C -0.874 176.720 177.584 0.017 0.000 1.275 116 A CA -0.627 51.422 52.037 0.019 0.000 0.804 116 A CB 0.534 19.544 19.000 0.016 0.000 1.152 116 A HN 0.500 nan 8.150 nan 0.000 0.487 117 D N 2.342 122.754 120.400 0.019 0.000 2.482 117 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 117 D C 1.420 177.729 176.300 0.014 0.000 1.242 117 D CA 0.263 54.273 54.000 0.017 0.000 1.097 117 D CB 0.116 40.927 40.800 0.018 0.000 1.109 117 D HN 0.540 nan 8.370 nan 0.000 0.510 118 R N 2.276 122.783 120.500 0.012 0.000 2.159 118 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 118 R C 1.972 178.278 176.300 0.010 0.000 1.131 118 R CA 0.822 56.928 56.100 0.011 0.000 0.982 118 R CB -0.016 30.289 30.300 0.009 0.000 0.868 118 R HN 0.362 nan 8.270 nan 0.000 0.453 119 K N 1.533 121.939 120.400 0.010 0.000 1.978 119 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 119 K C 2.054 178.660 176.600 0.011 0.000 1.049 119 K CA 1.617 57.909 56.287 0.010 0.000 0.939 119 K CB -0.019 32.486 32.500 0.010 0.000 0.721 119 K HN 0.104 nan 8.250 nan 0.000 0.441 120 R N 0.294 120.801 120.500 0.012 0.000 2.115 120 R HA 0.004 4.343 4.340 -0.000 0.000 0.226 120 R C 2.475 178.784 176.300 0.014 0.000 1.100 120 R CA 1.193 57.302 56.100 0.014 0.000 0.980 120 R CB -0.278 30.033 30.300 0.018 0.000 0.875 120 R HN 0.321 nan 8.270 nan 0.000 0.445 121 I N 1.177 121.755 120.570 0.013 0.000 2.118 121 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 121 I C 1.557 177.680 176.117 0.009 0.000 1.070 121 I CA 1.505 62.812 61.300 0.012 0.000 1.327 121 I CB -0.338 37.669 38.000 0.011 0.000 1.034 121 I HN 0.140 nan 8.210 nan 0.000 0.405 122 D N 0.950 121.355 120.400 0.009 0.000 2.078 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 122 D C 2.184 178.488 176.300 0.007 0.000 0.990 122 D CA 1.277 55.281 54.000 0.007 0.000 0.827 122 D CB -0.249 40.555 40.800 0.007 0.000 0.975 122 D HN 0.230 nan 8.370 nan 0.000 0.451 123 K N 0.351 120.756 120.400 0.008 0.000 2.113 123 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 123 K C 1.537 178.142 176.600 0.008 0.000 1.047 123 K CA 1.393 57.685 56.287 0.008 0.000 0.928 123 K CB -0.097 32.409 32.500 0.010 0.000 0.716 123 K HN 0.165 nan 8.250 nan 0.000 0.446 124 D N 0.204 120.609 120.400 0.009 0.000 2.083 124 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 124 D C 1.980 178.283 176.300 0.005 0.000 0.980 124 D CA 1.005 55.009 54.000 0.008 0.000 0.851 124 D CB -0.190 40.615 40.800 0.009 0.000 0.997 124 D HN -0.003 nan 8.370 nan 0.000 0.449 125 R N 0.948 121.451 120.500 0.005 0.000 2.117 125 R HA -0.069 4.270 4.340 -0.000 0.000 0.243 125 R C 2.055 178.356 176.300 0.003 0.000 1.143 125 R CA 1.199 57.300 56.100 0.003 0.000 0.968 125 R CB -1.237 29.065 30.300 0.004 0.000 0.863 125 R HN 0.228 nan 8.270 nan 0.000 0.444 126 A N 1.313 124.136 122.820 0.004 0.000 1.825 126 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 126 A C 2.439 180.025 177.584 0.003 0.000 1.206 126 A CA 1.897 53.937 52.037 0.003 0.000 0.609 126 A CB -1.003 18.000 19.000 0.004 0.000 0.851 126 A HN 0.326 nan 8.150 nan 0.000 0.445 127 A N -0.422 122.401 122.820 0.004 0.000 1.986 127 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 127 A C 1.898 179.483 177.584 0.002 0.000 1.171 127 A CA 1.917 53.956 52.037 0.003 0.000 0.640 127 A CB -0.599 18.404 19.000 0.005 0.000 0.811 127 A HN 0.695 nan 8.150 nan 0.000 0.451 128 E N -0.574 119.627 120.200 0.001 0.000 2.001 128 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 128 E C 2.211 178.811 176.600 -0.000 0.000 1.002 128 E CA 1.299 57.699 56.400 -0.000 0.000 0.819 128 E CB -0.205 29.495 29.700 -0.001 0.000 0.769 128 E HN 0.575 nan 8.360 nan 0.000 0.454 129 R N 0.237 120.737 120.500 0.000 0.000 2.280 129 R HA 0.042 4.382 4.340 -0.000 0.000 0.207 129 R C 1.965 178.266 176.300 0.001 0.000 1.043 129 R CA 0.614 56.714 56.100 0.000 0.000 1.006 129 R CB 0.020 30.320 30.300 0.000 0.000 0.885 129 R HN 0.104 nan 8.270 nan 0.000 0.467 130 A N 1.153 123.974 122.820 0.001 0.000 1.887 130 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 130 A C 2.232 179.816 177.584 0.001 0.000 1.198 130 A CA 0.971 53.009 52.037 0.001 0.000 0.628 130 A CB -0.286 18.715 19.000 0.002 0.000 0.847 130 A HN 0.296 nan 8.150 nan 0.000 0.449 131 A N -0.356 122.465 122.820 0.001 0.000 2.119 131 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 131 A C 1.977 179.561 177.584 0.000 0.000 1.152 131 A CA 1.312 53.350 52.037 0.001 0.000 0.708 131 A CB -0.297 18.704 19.000 0.001 0.000 0.805 131 A HN 0.493 nan 8.150 nan 0.000 0.460 132 K N 0.067 120.467 120.400 -0.000 0.000 2.026 132 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 132 K C 1.755 178.355 176.600 -0.001 0.000 1.048 132 K CA 1.676 57.963 56.287 -0.001 0.000 0.929 132 K CB -0.176 32.323 32.500 -0.001 0.000 0.713 132 K HN 0.623 nan 8.250 nan 0.000 0.439 133 E N 0.517 120.717 120.200 -0.000 0.000 2.204 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 133 E C 1.809 178.409 176.600 0.000 0.000 0.990 133 E CA 0.723 57.123 56.400 -0.000 0.000 0.821 133 E CB 0.095 29.795 29.700 0.000 0.000 0.750 133 E HN 0.264 nan 8.360 nan 0.000 0.477 134 E N 0.517 120.717 120.200 0.000 0.000 2.072 134 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 134 E C 2.302 178.902 176.600 0.000 0.000 0.982 134 E CA 0.688 57.089 56.400 0.001 0.000 0.803 134 E CB -0.117 29.583 29.700 0.001 0.000 0.755 134 E HN 0.144 nan 8.360 nan 0.000 0.453 135 V N 1.766 121.680 119.914 -0.000 0.000 2.809 135 V HA -0.210 3.910 4.120 -0.000 0.000 0.256 135 V C 2.216 178.309 176.094 -0.001 0.000 1.080 135 V CA 1.305 63.605 62.300 -0.000 0.000 1.102 135 V CB -0.491 31.331 31.823 -0.001 0.000 0.705 135 V HN 0.207 nan 8.190 nan 0.000 0.475 136 Q N -0.018 119.782 119.800 -0.001 0.000 1.946 136 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 136 Q C 1.014 177.014 176.000 -0.001 0.000 0.979 136 Q CA 0.999 56.802 55.803 -0.001 0.000 0.834 136 Q CB -0.024 28.714 28.738 -0.001 0.000 0.899 136 Q HN 0.418 nan 8.270 nan 0.000 0.431 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543