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 1kb9_1_G DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.910 176.000 -0.150 0.000 1.003 3 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 3 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 4 S N 2.149 117.794 115.700 -0.091 0.000 2.593 4 S HA 0.319 4.789 4.470 0.000 0.000 0.269 4 S C 0.565 175.112 174.600 -0.090 0.000 1.334 4 S CA -0.399 57.773 58.200 -0.047 0.000 1.015 4 S CB 0.330 63.541 63.200 0.020 0.000 0.912 4 S HN 0.566 nan 8.310 nan 0.000 0.541 5 F N 0.899 120.856 119.950 0.012 0.000 2.407 5 F HA 0.005 4.532 4.527 0.000 0.000 0.299 5 F C 2.769 178.573 175.800 0.006 0.000 1.097 5 F CA 1.216 59.224 58.000 0.015 0.000 1.422 5 F CB -0.735 38.277 39.000 0.019 0.000 1.067 5 F HN 0.623 nan 8.300 nan 0.000 0.539 6 T N -1.485 113.165 114.554 0.159 0.000 2.746 6 T HA -0.218 4.133 4.350 0.000 0.000 0.267 6 T C 2.298 177.027 174.700 0.048 0.000 1.039 6 T CA 1.661 63.815 62.100 0.089 0.000 1.142 6 T CB -0.440 68.464 68.868 0.061 0.000 0.866 6 T HN 0.253 nan 8.240 nan 0.000 0.444 7 S N 0.544 116.254 115.700 0.017 0.000 2.368 7 S HA -0.002 4.468 4.470 0.000 0.000 0.224 7 S C 2.055 176.641 174.600 -0.024 0.000 1.029 7 S CA 0.704 58.895 58.200 -0.015 0.000 0.988 7 S CB -0.464 62.713 63.200 -0.038 0.000 0.838 7 S HN 0.469 nan 8.310 nan 0.000 0.462 8 I N 1.618 122.166 120.570 -0.037 0.000 2.286 8 I HA -0.126 4.044 4.170 0.000 0.000 0.248 8 I C 2.801 178.924 176.117 0.011 0.000 1.115 8 I CA 1.071 62.345 61.300 -0.044 0.000 1.392 8 I CB -0.489 37.450 38.000 -0.100 0.000 1.065 8 I HN 0.386 nan 8.210 nan 0.000 0.418 9 A N 0.714 123.567 122.820 0.054 0.000 1.898 9 A HA -0.220 4.100 4.320 0.000 0.000 0.216 9 A C 2.440 180.051 177.584 0.045 0.000 1.181 9 A CA 1.505 53.579 52.037 0.061 0.000 0.620 9 A CB -0.594 18.453 19.000 0.078 0.000 0.819 9 A HN 0.311 nan 8.150 nan 0.000 0.442 10 R N -0.188 120.333 120.500 0.035 0.000 2.097 10 R HA -0.153 4.187 4.340 0.000 0.000 0.236 10 R C 2.014 178.342 176.300 0.047 0.000 1.135 10 R CA 2.179 58.300 56.100 0.035 0.000 0.934 10 R CB -0.492 29.814 30.300 0.009 0.000 0.846 10 R HN 0.545 nan 8.270 nan 0.000 0.431 11 I N -0.063 120.515 120.570 0.012 0.000 2.179 11 I HA -0.197 3.973 4.170 0.000 0.000 0.242 11 I C 2.542 178.697 176.117 0.062 0.000 1.088 11 I CA 1.546 62.852 61.300 0.010 0.000 1.357 11 I CB -0.710 37.269 38.000 -0.035 0.000 1.051 11 I HN 0.450 nan 8.210 nan 0.000 0.409 12 G N 0.388 109.209 108.800 0.035 0.000 2.418 12 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 12 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 12 G C 1.283 176.213 174.900 0.051 0.000 1.158 12 G CA 0.999 46.118 45.100 0.031 0.000 0.771 12 G HN 0.293 nan 8.290 nan 0.000 0.545 13 D N -0.777 119.661 120.400 0.063 0.000 2.149 13 D HA -0.084 4.556 4.640 0.000 0.000 0.201 13 D C 1.889 178.229 176.300 0.067 0.000 0.972 13 D CA 0.526 54.558 54.000 0.054 0.000 0.835 13 D CB -0.297 40.532 40.800 0.049 0.000 0.966 13 D HN 0.423 nan 8.370 nan 0.000 0.476 14 Y N 1.327 121.619 120.300 -0.012 0.000 2.224 14 Y HA -0.154 4.396 4.550 0.000 0.000 0.289 14 Y C 2.120 178.011 175.900 -0.015 0.000 1.146 14 Y CA 1.317 59.409 58.100 -0.013 0.000 1.182 14 Y CB -0.158 38.293 38.460 -0.015 0.000 0.983 14 Y HN -0.098 nan 8.280 nan 0.000 0.524 15 I N -1.026 119.626 120.570 0.137 0.000 2.286 15 I HA -0.249 3.921 4.170 0.000 0.000 0.245 15 I C 1.880 177.979 176.117 -0.031 0.000 1.104 15 I CA 0.610 61.941 61.300 0.053 0.000 1.397 15 I CB -0.323 37.721 38.000 0.073 0.000 1.072 15 I HN 0.212 nan 8.210 nan 0.000 0.417 16 L N 0.797 122.009 121.223 -0.018 0.000 2.191 16 L HA -0.160 4.180 4.340 0.000 0.000 0.212 16 L C 2.311 179.149 176.870 -0.054 0.000 1.103 16 L CA 1.760 56.584 54.840 -0.027 0.000 0.769 16 L CB -0.752 41.302 42.059 -0.009 0.000 0.908 16 L HN 0.137 nan 8.230 nan 0.000 0.438 17 K N -1.462 118.885 120.400 -0.089 0.000 2.076 17 K HA 0.025 4.345 4.320 0.000 0.000 0.204 17 K C 1.017 177.534 176.600 -0.139 0.000 1.051 17 K CA 0.474 56.696 56.287 -0.109 0.000 0.949 17 K CB -0.058 32.367 32.500 -0.125 0.000 0.726 17 K HN 0.175 nan 8.250 nan 0.000 0.443 18 S N 1.886 117.462 115.700 -0.206 0.000 2.455 18 S HA 0.117 4.587 4.470 0.000 0.000 0.278 18 S C -2.103 172.433 174.600 -0.106 0.000 1.216 18 S CA -1.551 56.535 58.200 -0.190 0.000 1.055 18 S CB 0.859 63.889 63.200 -0.283 0.000 0.939 18 S HN -0.097 nan 8.310 nan 0.000 0.494 19 P HA -0.076 nan 4.420 nan 0.000 0.225 19 P C 1.282 178.560 177.300 -0.038 0.000 1.148 19 P CA 0.474 63.545 63.100 -0.048 0.000 0.779 19 P CB 0.082 31.758 31.700 -0.039 0.000 0.780 20 V N -0.514 119.375 119.914 -0.042 0.000 2.244 20 V HA -0.190 3.930 4.120 0.000 0.000 0.244 20 V C 2.298 178.381 176.094 -0.019 0.000 1.042 20 V CA 1.604 63.888 62.300 -0.026 0.000 1.006 20 V CB -1.225 30.584 31.823 -0.023 0.000 0.641 20 V HN 0.037 nan 8.190 nan 0.000 0.446 21 L N 0.194 121.403 121.223 -0.023 0.000 2.072 21 L HA -0.059 4.281 4.340 0.000 0.000 0.205 21 L C 2.714 179.576 176.870 -0.013 0.000 1.079 21 L CA 2.129 56.964 54.840 -0.008 0.000 0.752 21 L CB -1.811 40.255 42.059 0.011 0.000 0.906 21 L HN 0.469 nan 8.230 nan 0.000 0.436 22 S N -0.050 115.635 115.700 -0.026 0.000 2.387 22 S HA -0.228 4.242 4.470 0.000 0.000 0.230 22 S C 1.905 176.497 174.600 -0.013 0.000 1.035 22 S CA 1.560 59.747 58.200 -0.021 0.000 1.014 22 S CB 0.015 63.196 63.200 -0.030 0.000 0.836 22 S HN 0.446 nan 8.310 nan 0.000 0.466 23 K N -0.232 120.160 120.400 -0.012 0.000 2.314 23 K HA 0.154 4.474 4.320 0.000 0.000 0.198 23 K C 1.827 178.425 176.600 -0.003 0.000 1.045 23 K CA 0.491 56.774 56.287 -0.007 0.000 0.988 23 K CB -0.083 32.413 32.500 -0.008 0.000 0.783 23 K HN 0.285 nan 8.250 nan 0.000 0.484 24 L N 0.299 121.519 121.223 -0.005 0.000 2.145 24 L HA -0.031 4.309 4.340 0.000 0.000 0.201 24 L C 1.870 178.738 176.870 -0.003 0.000 1.075 24 L CA 1.589 56.428 54.840 -0.002 0.000 0.773 24 L CB -0.249 41.809 42.059 -0.002 0.000 0.936 24 L HN 0.096 nan 8.230 nan 0.000 0.451 25 C N -1.839 117.458 119.300 -0.006 0.000 2.544 25 C HA 0.019 4.479 4.460 0.000 0.000 0.280 25 C C 2.651 177.635 174.990 -0.010 0.000 1.295 25 C CA 0.491 59.501 59.018 -0.012 0.000 1.702 25 C CB -0.569 27.161 27.740 -0.017 0.000 2.090 25 C HN 0.420 nan 8.230 nan 0.000 0.493 26 V N 2.374 122.286 119.914 -0.005 0.000 2.277 26 V HA -0.227 3.893 4.120 0.000 0.000 0.253 26 V C -0.218 175.885 176.094 0.014 0.000 1.067 26 V CA 2.618 64.920 62.300 0.003 0.000 1.047 26 V CB -1.962 29.864 31.823 0.004 0.000 0.649 26 V HN 0.400 nan 8.190 nan 0.000 0.447 27 P HA -0.099 nan 4.420 nan 0.000 0.216 27 P C 1.865 179.184 177.300 0.031 0.000 1.150 27 P CA 1.230 64.343 63.100 0.022 0.000 0.837 27 P CB -0.068 31.642 31.700 0.016 0.000 0.786 28 V N 0.220 120.148 119.914 0.023 0.000 2.307 28 V HA -0.249 3.871 4.120 0.000 0.000 0.245 28 V C 2.472 178.601 176.094 0.059 0.000 1.045 28 V CA 2.264 64.584 62.300 0.032 0.000 1.024 28 V CB -1.792 30.033 31.823 0.004 0.000 0.651 28 V HN 0.098 nan 8.190 nan 0.000 0.449 29 A N 0.004 122.841 122.820 0.029 0.000 1.908 29 A HA -0.278 4.042 4.320 0.000 0.000 0.218 29 A C 2.126 179.788 177.584 0.131 0.000 1.181 29 A CA 2.207 54.273 52.037 0.049 0.000 0.627 29 A CB -0.848 18.148 19.000 -0.007 0.000 0.818 29 A HN 0.649 nan 8.150 nan 0.000 0.445 30 N N -1.077 117.674 118.700 0.084 0.000 2.166 30 N HA -0.210 4.530 4.740 0.000 0.000 0.186 30 N C 2.029 177.588 175.510 0.082 0.000 1.019 30 N CA 1.621 54.717 53.050 0.077 0.000 0.856 30 N CB -0.070 38.447 38.487 0.050 0.000 0.993 30 N HN 0.613 nan 8.380 nan 0.000 0.426 31 Q N 0.688 120.542 119.800 0.091 0.000 2.123 31 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 31 Q C 1.695 177.760 176.000 0.108 0.000 0.966 31 Q CA 1.106 56.956 55.803 0.078 0.000 0.845 31 Q CB -0.437 28.344 28.738 0.070 0.000 0.907 31 Q HN 0.373 nan 8.270 nan 0.000 0.439 32 F N -0.027 119.923 119.950 -0.000 0.000 2.102 32 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 32 F C 1.685 177.495 175.800 0.017 0.000 1.105 32 F CA 1.446 59.450 58.000 0.007 0.000 1.239 32 F CB -0.120 38.883 39.000 0.006 0.000 0.991 32 F HN 0.096 nan 8.300 nan 0.000 0.474 33 I N 0.622 121.277 120.570 0.142 0.000 2.286 33 I HA -0.342 3.828 4.170 0.000 0.000 0.248 33 I C 1.898 177.921 176.117 -0.156 0.000 1.115 33 I CA 1.221 62.541 61.300 0.033 0.000 1.392 33 I CB -0.620 37.462 38.000 0.136 0.000 1.065 33 I HN 0.258 nan 8.210 nan 0.000 0.418 34 N N 0.747 119.379 118.700 -0.114 0.000 2.216 34 N HA -0.069 4.672 4.740 0.000 0.000 0.183 34 N C 1.937 177.335 175.510 -0.186 0.000 1.017 34 N CA 1.124 54.082 53.050 -0.153 0.000 0.861 34 N CB -0.158 38.289 38.487 -0.067 0.000 0.986 34 N HN 0.352 nan 8.380 nan 0.000 0.428 35 L N 0.682 121.803 121.223 -0.169 0.000 2.217 35 L HA -0.001 4.339 4.340 0.000 0.000 0.211 35 L C 2.411 179.144 176.870 -0.230 0.000 1.107 35 L CA 0.483 55.220 54.840 -0.173 0.000 0.783 35 L CB -0.439 41.538 42.059 -0.138 0.000 0.919 35 L HN 0.073 nan 8.230 nan 0.000 0.442 36 A N 0.157 122.791 122.820 -0.309 0.000 1.892 36 A HA -0.129 4.191 4.320 0.000 0.000 0.218 36 A C 2.060 179.550 177.584 -0.157 0.000 1.188 36 A CA 1.943 53.837 52.037 -0.237 0.000 0.631 36 A CB -0.911 18.023 19.000 -0.111 0.000 0.822 36 A HN 0.553 nan 8.150 nan 0.000 0.447 37 G N -2.245 106.392 108.800 -0.272 0.000 2.179 37 G HA2 -0.415 3.546 3.960 0.000 0.000 0.260 37 G HA3 -0.415 3.546 3.960 0.000 0.000 0.260 37 G C 0.802 175.523 174.900 -0.298 0.000 0.977 37 G CA 1.028 45.942 45.100 -0.310 0.000 0.641 37 G HN 1.393 nan 8.290 nan 0.000 0.533 38 Y N 0.376 120.587 120.300 -0.149 0.000 2.315 38 Y HA 0.164 4.714 4.550 0.000 0.000 0.288 38 Y C 2.345 178.161 175.900 -0.139 0.000 1.154 38 Y CA 1.586 59.614 58.100 -0.120 0.000 1.229 38 Y CB -0.439 37.992 38.460 -0.048 0.000 0.980 38 Y HN 0.277 nan 8.280 nan 0.000 0.540 39 K N 0.797 120.879 120.400 -0.529 0.000 2.211 39 K HA -0.085 4.235 4.320 0.000 0.000 0.203 39 K C 1.694 178.053 176.600 -0.401 0.000 1.050 39 K CA 1.363 57.447 56.287 -0.339 0.000 0.945 39 K CB -0.110 32.162 32.500 -0.379 0.000 0.732 39 K HN 0.386 nan 8.250 nan 0.000 0.451 40 K N 0.188 120.171 120.400 -0.694 0.000 2.439 40 K HA -0.038 4.282 4.320 0.000 0.000 0.197 40 K C 1.127 177.444 176.600 -0.473 0.000 1.041 40 K CA 0.472 56.077 56.287 -1.138 0.000 0.970 40 K CB 0.212 32.000 32.500 -1.187 0.000 0.773 40 K HN -0.048 nan 8.250 nan 0.000 0.479 41 L N -0.694 120.383 121.223 -0.244 0.000 2.607 41 L HA 0.210 4.550 4.340 0.000 0.000 0.228 41 L C 0.975 177.814 176.870 -0.051 0.000 1.123 41 L CA 0.732 55.509 54.840 -0.105 0.000 0.890 41 L CB 0.270 42.276 42.059 -0.087 0.000 1.103 41 L HN 0.354 nan 8.230 nan 0.000 0.468 42 G N -0.407 108.378 108.800 -0.024 0.000 2.132 42 G HA2 -0.226 3.734 3.960 0.000 0.000 0.228 42 G HA3 -0.226 3.734 3.960 0.000 0.000 0.228 42 G C 0.122 175.048 174.900 0.043 0.000 1.000 42 G CA 0.134 45.253 45.100 0.032 0.000 0.693 42 G HN 0.233 nan 8.290 nan 0.000 0.515 43 L N -0.483 120.790 121.223 0.084 0.000 2.352 43 L HA 0.678 5.018 4.340 0.000 0.000 0.269 43 L C 0.639 177.678 176.870 0.282 0.000 1.034 43 L CA -1.007 53.914 54.840 0.135 0.000 0.806 43 L CB 1.468 43.586 42.059 0.097 0.000 1.244 43 L HN -0.017 nan 8.230 nan 0.000 0.447 44 K N 0.301 120.834 120.400 0.222 0.000 2.203 44 K HA 0.230 4.550 4.320 0.000 0.000 0.251 44 K C 0.397 177.054 176.600 0.095 0.000 0.944 44 K CA -0.674 55.791 56.287 0.297 0.000 0.829 44 K CB 1.925 34.614 32.500 0.315 0.000 1.125 44 K HN 0.349 nan 8.250 nan 0.000 0.430 45 F N 2.423 122.329 119.950 -0.073 0.000 2.120 45 F HA -0.277 4.250 4.527 0.000 0.000 0.300 45 F C 1.264 176.947 175.800 -0.196 0.000 1.095 45 F CA 2.028 59.788 58.000 -0.401 0.000 1.249 45 F CB 0.072 38.936 39.000 -0.226 0.000 0.995 45 F HN 0.645 nan 8.300 nan 0.000 0.480 46 D N 0.334 120.607 120.400 -0.212 0.000 2.265 46 D HA -0.162 4.478 4.640 0.000 0.000 0.208 46 D C 1.732 177.837 176.300 -0.324 0.000 0.977 46 D CA 1.339 55.109 54.000 -0.382 0.000 0.871 46 D CB -0.483 39.962 40.800 -0.591 0.000 0.925 46 D HN 0.409 nan 8.370 nan 0.000 0.485 47 D N -0.408 119.902 120.400 -0.150 0.000 2.269 47 D HA -0.074 4.566 4.640 0.000 0.000 0.208 47 D C 1.649 177.826 176.300 -0.205 0.000 0.963 47 D CA 0.273 54.227 54.000 -0.076 0.000 0.864 47 D CB 0.116 40.913 40.800 -0.005 0.000 0.936 47 D HN 0.190 nan 8.370 nan 0.000 0.505 48 L N 0.598 121.580 121.223 -0.402 0.000 2.492 48 L HA 0.139 4.479 4.340 0.000 0.000 0.223 48 L C 0.802 177.454 176.870 -0.362 0.000 1.132 48 L CA 0.064 54.655 54.840 -0.416 0.000 0.850 48 L CB -0.394 41.309 42.059 -0.592 0.000 0.966 48 L HN -0.050 nan 8.230 nan 0.000 0.454 49 I N 0.806 121.156 120.570 -0.368 0.000 2.598 49 I HA 0.016 4.186 4.170 0.000 0.000 0.284 49 I C 0.998 177.071 176.117 -0.074 0.000 1.140 49 I CA -0.242 60.956 61.300 -0.170 0.000 1.420 49 I CB 0.392 38.341 38.000 -0.085 0.000 1.387 49 I HN 0.082 nan 8.210 nan 0.000 0.553 50 A N 6.136 128.941 122.820 -0.025 0.000 2.545 50 A HA 0.021 4.341 4.320 0.000 0.000 0.253 50 A C 1.185 178.774 177.584 0.008 0.000 1.074 50 A CA -0.110 51.922 52.037 -0.007 0.000 0.760 50 A CB -0.125 18.879 19.000 0.006 0.000 1.005 50 A HN 0.921 nan 8.150 nan 0.000 0.506 51 E N 1.696 121.895 120.200 -0.001 0.000 2.472 51 E HA 0.027 4.377 4.350 0.000 0.000 0.196 51 E C -0.357 176.247 176.600 0.007 0.000 1.033 51 E CA 0.235 56.636 56.400 0.001 0.000 0.886 51 E CB 0.022 29.717 29.700 -0.008 0.000 0.944 51 E HN 0.658 nan 8.360 nan 0.000 0.492 52 E N 3.046 123.252 120.200 0.009 0.000 2.467 52 E HA 0.114 4.464 4.350 0.000 0.000 0.321 52 E C -0.687 175.921 176.600 0.012 0.000 1.388 52 E CA -0.099 56.306 56.400 0.009 0.000 1.508 52 E CB -0.498 29.206 29.700 0.007 0.000 1.250 52 E HN 0.372 nan 8.360 nan 0.000 0.500 53 N N -1.179 117.530 118.700 0.015 0.000 2.710 53 N HA 0.184 4.924 4.740 0.000 0.000 0.257 53 N C -2.466 173.055 175.510 0.017 0.000 1.327 53 N CA -1.504 51.557 53.050 0.019 0.000 0.861 53 N CB 1.951 40.455 38.487 0.028 0.000 1.532 53 N HN -0.232 nan 8.380 nan 0.000 0.499 54 P HA -0.105 nan 4.420 nan 0.000 0.216 54 P C 1.583 178.894 177.300 0.018 0.000 1.150 54 P CA 0.843 63.952 63.100 0.015 0.000 0.837 54 P CB 0.356 32.065 31.700 0.014 0.000 0.786 55 I N -0.608 119.979 120.570 0.028 0.000 2.142 55 I HA -0.187 3.983 4.170 0.000 0.000 0.240 55 I C 2.525 178.655 176.117 0.020 0.000 1.078 55 I CA 1.488 62.808 61.300 0.033 0.000 1.343 55 I CB -1.387 36.648 38.000 0.059 0.000 1.046 55 I HN -0.020 nan 8.210 nan 0.000 0.405 56 M N -0.026 119.586 119.600 0.021 0.000 2.279 56 M HA -0.172 4.308 4.480 0.000 0.000 0.264 56 M C 2.126 178.418 176.300 -0.013 0.000 1.062 56 M CA 1.377 56.676 55.300 -0.002 0.000 1.099 56 M CB -0.883 31.721 32.600 0.008 0.000 1.394 56 M HN 0.296 nan 8.290 nan 0.000 0.426 57 Q N -0.906 118.891 119.800 -0.005 0.000 2.137 57 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 57 Q C 2.057 178.047 176.000 -0.018 0.000 0.960 57 Q CA 1.481 57.277 55.803 -0.012 0.000 0.847 57 Q CB -0.759 27.976 28.738 -0.005 0.000 0.915 57 Q HN 0.444 nan 8.270 nan 0.000 0.448 58 T N 1.527 116.076 114.554 -0.008 0.000 2.708 58 T HA -0.123 4.227 4.350 0.000 0.000 0.266 58 T C 1.845 176.535 174.700 -0.017 0.000 1.037 58 T CA 1.539 63.636 62.100 -0.005 0.000 1.146 58 T CB -0.241 68.633 68.868 0.010 0.000 0.865 58 T HN 0.399 nan 8.240 nan 0.000 0.435 59 A N 1.227 124.039 122.820 -0.014 0.000 1.877 59 A HA 0.007 4.328 4.320 0.000 0.000 0.216 59 A C 2.292 179.806 177.584 -0.118 0.000 1.186 59 A CA 1.260 53.282 52.037 -0.025 0.000 0.620 59 A CB -0.900 18.091 19.000 -0.015 0.000 0.822 59 A HN 0.479 nan 8.150 nan 0.000 0.443 60 L N -1.268 119.900 121.223 -0.092 0.000 2.201 60 L HA -0.126 4.214 4.340 0.000 0.000 0.212 60 L C 2.752 179.548 176.870 -0.123 0.000 1.105 60 L CA 1.363 56.141 54.840 -0.103 0.000 0.775 60 L CB -0.375 41.650 42.059 -0.056 0.000 0.913 60 L HN 0.452 nan 8.230 nan 0.000 0.440 61 R N 0.252 120.693 120.500 -0.099 0.000 2.090 61 R HA -0.116 4.224 4.340 0.000 0.000 0.228 61 R C 2.206 178.432 176.300 -0.124 0.000 1.110 61 R CA 1.083 57.130 56.100 -0.088 0.000 0.973 61 R CB 0.091 30.360 30.300 -0.051 0.000 0.869 61 R HN 0.129 nan 8.270 nan 0.000 0.440 62 R N -0.100 120.302 120.500 -0.163 0.000 2.275 62 R HA 0.073 4.413 4.340 0.000 0.000 0.199 62 R C -0.055 175.979 176.300 -0.443 0.000 0.989 62 R CA -0.064 55.914 56.100 -0.204 0.000 1.016 62 R CB -0.004 30.248 30.300 -0.080 0.000 0.918 62 R HN 0.035 nan 8.270 nan 0.000 0.473 63 L N 2.729 123.634 121.223 -0.529 0.000 2.462 63 L HA 0.143 4.483 4.340 0.000 0.000 0.272 63 L C -2.037 174.645 176.870 -0.314 0.000 1.166 63 L CA -1.793 52.703 54.840 -0.574 0.000 0.880 63 L CB 0.255 42.103 42.059 -0.352 0.000 1.142 63 L HN -0.014 nan 8.230 nan 0.000 0.473 64 P HA 0.002 nan 4.420 nan 0.000 0.267 64 P C 0.353 177.526 177.300 -0.212 0.000 1.200 64 P CA -0.089 62.923 63.100 -0.147 0.000 0.772 64 P CB 0.628 32.294 31.700 -0.055 0.000 0.855 65 E N 1.174 121.225 120.200 -0.250 0.000 2.095 65 E HA -0.275 4.075 4.350 0.000 0.000 0.212 65 E C 1.347 177.604 176.600 -0.571 0.000 1.044 65 E CA 1.907 58.021 56.400 -0.476 0.000 0.857 65 E CB -0.158 29.345 29.700 -0.329 0.000 0.764 65 E HN 0.542 nan 8.360 nan 0.000 0.462 66 D N 0.086 120.345 120.400 -0.234 0.000 2.149 66 D HA -0.163 4.477 4.640 0.000 0.000 0.198 66 D C 1.844 178.085 176.300 -0.099 0.000 0.990 66 D CA 0.985 54.936 54.000 -0.081 0.000 0.839 66 D CB -0.139 40.655 40.800 -0.010 0.000 0.948 66 D HN 0.290 nan 8.370 nan 0.000 0.460 67 E N 0.493 120.605 120.200 -0.146 0.000 2.107 67 E HA -0.087 4.263 4.350 0.000 0.000 0.191 67 E C 2.079 178.570 176.600 -0.180 0.000 0.982 67 E CA 0.307 56.601 56.400 -0.177 0.000 0.809 67 E CB -0.114 29.489 29.700 -0.163 0.000 0.756 67 E HN 0.063 nan 8.360 nan 0.000 0.459 68 S N 0.153 115.721 115.700 -0.221 0.000 2.356 68 S HA -0.159 4.311 4.470 0.000 0.000 0.223 68 S C 1.960 176.513 174.600 -0.078 0.000 1.032 68 S CA 1.069 59.152 58.200 -0.195 0.000 1.005 68 S CB -0.324 62.690 63.200 -0.309 0.000 0.867 68 S HN 0.352 nan 8.310 nan 0.000 0.449 69 Y N 1.208 121.496 120.300 -0.020 0.000 2.274 69 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 69 Y C 2.769 178.684 175.900 0.025 0.000 1.145 69 Y CA 0.393 58.494 58.100 0.002 0.000 1.203 69 Y CB -0.380 38.074 38.460 -0.009 0.000 0.984 69 Y HN 0.398 nan 8.280 nan 0.000 0.533 70 A N 0.576 123.475 122.820 0.132 0.000 1.873 70 A HA -0.204 4.116 4.320 0.000 0.000 0.215 70 A C 2.202 179.829 177.584 0.072 0.000 1.186 70 A CA 1.561 53.654 52.037 0.092 0.000 0.616 70 A CB -0.678 18.315 19.000 -0.011 0.000 0.823 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 R N -0.391 120.104 120.500 -0.007 0.000 2.091 71 R HA -0.142 4.198 4.340 0.000 0.000 0.238 71 R C 2.321 178.657 176.300 0.059 0.000 1.136 71 R CA 1.447 57.552 56.100 0.007 0.000 0.959 71 R CB -0.403 29.911 30.300 0.024 0.000 0.856 71 R HN 0.462 nan 8.270 nan 0.000 0.437 72 A N 0.073 122.950 122.820 0.095 0.000 1.883 72 A HA -0.239 4.081 4.320 0.000 0.000 0.217 72 A C 2.008 179.670 177.584 0.130 0.000 1.186 72 A CA 1.464 53.570 52.037 0.115 0.000 0.624 72 A CB -0.902 18.188 19.000 0.150 0.000 0.822 72 A HN 0.607 nan 8.150 nan 0.000 0.444 73 Y N 0.608 120.937 120.300 0.048 0.000 2.200 73 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 73 Y C 2.475 178.397 175.900 0.036 0.000 1.137 73 Y CA 1.844 59.967 58.100 0.038 0.000 1.163 73 Y CB -0.358 38.120 38.460 0.031 0.000 0.988 73 Y HN 0.254 nan 8.280 nan 0.000 0.518 74 R N -0.068 120.356 120.500 -0.127 0.000 2.081 74 R HA -0.153 4.187 4.340 0.000 0.000 0.235 74 R C 2.316 178.514 176.300 -0.168 0.000 1.131 74 R CA 1.993 57.978 56.100 -0.192 0.000 0.960 74 R CB -0.557 29.719 30.300 -0.039 0.000 0.856 74 R HN 0.400 nan 8.270 nan 0.000 0.436 75 I N 0.647 121.170 120.570 -0.078 0.000 2.179 75 I HA -0.279 3.891 4.170 0.000 0.000 0.242 75 I C 2.311 178.430 176.117 0.003 0.000 1.088 75 I CA 1.361 62.633 61.300 -0.047 0.000 1.357 75 I CB -0.218 37.801 38.000 0.032 0.000 1.051 75 I HN 0.122 nan 8.210 nan 0.000 0.409 76 I N 0.185 120.760 120.570 0.008 0.000 2.226 76 I HA -0.285 3.885 4.170 0.000 0.000 0.245 76 I C 2.794 178.880 176.117 -0.052 0.000 1.100 76 I CA 1.151 62.474 61.300 0.039 0.000 1.374 76 I CB -0.476 37.545 38.000 0.034 0.000 1.057 76 I HN 0.216 nan 8.210 nan 0.000 0.413 77 R N 1.442 121.796 120.500 -0.242 0.000 2.096 77 R HA -0.179 4.161 4.340 0.000 0.000 0.235 77 R C 2.277 178.485 176.300 -0.152 0.000 1.127 77 R CA 1.651 57.589 56.100 -0.271 0.000 0.968 77 R CB -0.203 29.762 30.300 -0.559 0.000 0.861 77 R HN 0.366 nan 8.270 nan 0.000 0.440 78 A N 0.020 122.742 122.820 -0.164 0.000 1.898 78 A HA -0.170 4.150 4.320 0.000 0.000 0.216 78 A C 1.804 179.295 177.584 -0.156 0.000 1.181 78 A CA 1.545 53.482 52.037 -0.166 0.000 0.620 78 A CB -0.708 18.161 19.000 -0.219 0.000 0.819 78 A HN 0.528 nan 8.150 nan 0.000 0.442 79 H N -1.500 117.527 119.070 -0.072 0.000 2.353 79 H HA -0.134 4.422 4.556 0.000 0.000 0.300 79 H C 2.325 177.608 175.328 -0.076 0.000 1.090 79 H CA 1.819 57.829 56.048 -0.063 0.000 1.327 79 H CB 0.049 29.779 29.762 -0.053 0.000 1.383 79 H HN 0.562 nan 8.280 nan 0.000 0.508 80 Q N 0.303 120.130 119.800 0.045 0.000 2.084 80 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 80 Q C 2.077 178.045 176.000 -0.055 0.000 0.978 80 Q CA 2.231 58.026 55.803 -0.014 0.000 0.844 80 Q CB -0.303 28.426 28.738 -0.016 0.000 0.898 80 Q HN 0.382 nan 8.270 nan 0.000 0.426 81 T N 0.357 114.882 114.554 -0.049 0.000 2.777 81 T HA -0.150 4.200 4.350 0.000 0.000 0.266 81 T C 1.509 176.167 174.700 -0.070 0.000 1.040 81 T CA 1.362 63.435 62.100 -0.045 0.000 1.141 81 T CB -0.374 68.486 68.868 -0.014 0.000 0.868 81 T HN 0.382 nan 8.240 nan 0.000 0.444 82 E N 1.852 122.009 120.200 -0.072 0.000 2.058 82 E HA -0.151 4.199 4.350 0.000 0.000 0.194 82 E C 2.027 178.498 176.600 -0.215 0.000 0.997 82 E CA 1.120 57.470 56.400 -0.082 0.000 0.801 82 E CB -0.576 29.093 29.700 -0.052 0.000 0.746 82 E HN 0.562 nan 8.360 nan 0.000 0.450 83 L N -0.345 120.756 121.223 -0.204 0.000 2.275 83 L HA 0.042 4.382 4.340 0.000 0.000 0.215 83 L C 1.985 178.554 176.870 -0.501 0.000 1.119 83 L CA 2.139 56.787 54.840 -0.320 0.000 0.790 83 L CB -1.416 40.556 42.059 -0.144 0.000 0.919 83 L HN 0.180 nan 8.230 nan 0.000 0.443 84 T N -4.874 109.457 114.554 -0.371 0.000 3.107 84 T HA 0.064 4.414 4.350 0.000 0.000 0.249 84 T C 0.461 174.991 174.700 -0.283 0.000 1.096 84 T CA 0.215 62.102 62.100 -0.356 0.000 1.012 84 T CB -0.796 67.858 68.868 -0.357 0.000 0.977 84 T HN 0.555 nan 8.240 nan 0.000 0.527 85 H N 0.876 119.960 119.070 0.023 0.000 2.791 85 H HA -0.124 4.432 4.556 0.000 0.000 0.302 85 H C -0.298 175.245 175.328 0.359 0.000 1.198 85 H CA 1.169 57.299 56.048 0.136 0.000 1.145 85 H CB -2.200 27.633 29.762 0.118 0.000 1.385 85 H HN 0.600 nan 8.280 nan 0.000 0.409 86 H N -1.039 118.065 119.070 0.057 0.000 2.927 86 H HA 0.744 5.300 4.556 0.000 0.000 0.316 86 H C 0.636 175.988 175.328 0.041 0.000 1.403 86 H CA -0.627 55.456 56.048 0.058 0.000 1.288 86 H CB 1.116 30.909 29.762 0.052 0.000 1.944 86 H HN 0.059 nan 8.280 nan 0.000 0.629 87 L N 0.502 121.841 121.223 0.193 0.000 2.301 87 L HA 0.418 4.758 4.340 0.000 0.000 0.264 87 L C -0.243 176.758 176.870 0.218 0.000 1.016 87 L CA -0.919 54.002 54.840 0.136 0.000 0.821 87 L CB 1.812 43.937 42.059 0.111 0.000 1.346 87 L HN 0.157 nan 8.230 nan 0.000 0.429 88 L N 1.276 122.649 121.223 0.249 0.000 2.466 88 L HA 0.286 4.626 4.340 0.000 0.000 0.257 88 L C -2.125 174.976 176.870 0.385 0.000 1.189 88 L CA -1.605 53.410 54.840 0.290 0.000 0.813 88 L CB 0.284 42.514 42.059 0.286 0.000 1.118 88 L HN 0.242 nan 8.230 nan 0.000 0.471 89 P HA 0.085 nan 4.420 nan 0.000 0.268 89 P C 0.059 177.240 177.300 -0.199 0.000 1.205 89 P CA -0.130 62.989 63.100 0.033 0.000 0.771 89 P CB 0.516 32.221 31.700 0.007 0.000 0.858 90 R N 2.900 123.046 120.500 -0.591 0.000 2.153 90 R HA -0.266 4.074 4.340 0.000 0.000 0.252 90 R C 1.522 177.327 176.300 -0.825 0.000 1.158 90 R CA 2.355 57.585 56.100 -1.450 0.000 0.975 90 R CB -1.073 28.531 30.300 -1.159 0.000 0.871 90 R HN 0.674 nan 8.270 nan 0.000 0.450 91 N N 0.496 118.967 118.700 -0.381 0.000 2.520 91 N HA -0.154 4.586 4.740 0.000 0.000 0.185 91 N C 1.024 176.494 175.510 -0.068 0.000 1.068 91 N CA 1.034 53.974 53.050 -0.184 0.000 0.911 91 N CB -0.006 38.413 38.487 -0.112 0.000 0.961 91 N HN 0.382 nan 8.380 nan 0.000 0.446 92 E N -1.228 118.960 120.200 -0.021 0.000 2.460 92 E HA 0.034 4.384 4.350 0.000 0.000 0.200 92 E C -0.322 176.434 176.600 0.259 0.000 1.011 92 E CA -0.454 56.018 56.400 0.121 0.000 0.912 92 E CB 0.141 29.928 29.700 0.146 0.000 0.953 92 E HN 0.314 nan 8.360 nan 0.000 0.494 93 W N 1.280 122.589 121.300 0.016 0.000 2.160 93 W HA 0.019 4.679 4.660 0.000 0.000 0.352 93 W C 0.704 177.233 176.519 0.017 0.000 1.288 93 W CA -0.793 56.556 57.345 0.007 0.000 1.279 93 W CB 0.015 29.469 29.460 -0.011 0.000 1.181 93 W HN -0.086 nan 8.180 nan 0.000 0.593 94 I N 2.746 123.459 120.570 0.238 0.000 2.416 94 I HA 0.041 4.211 4.170 0.000 0.000 0.288 94 I C 0.666 176.875 176.117 0.154 0.000 1.051 94 I CA -0.826 60.572 61.300 0.164 0.000 1.375 94 I CB -0.065 38.020 38.000 0.141 0.000 1.407 94 I HN 0.185 nan 8.210 nan 0.000 0.516 95 K N 4.158 124.637 120.400 0.133 0.000 2.118 95 K HA 0.384 4.704 4.320 0.000 0.000 0.264 95 K C 1.046 177.706 176.600 0.099 0.000 1.000 95 K CA -0.371 55.983 56.287 0.111 0.000 0.929 95 K CB 1.175 33.728 32.500 0.088 0.000 1.021 95 K HN 0.665 nan 8.250 nan 0.000 0.463 96 A N 2.155 125.025 122.820 0.085 0.000 1.978 96 A HA -0.238 4.082 4.320 0.000 0.000 0.220 96 A C 1.828 179.464 177.584 0.087 0.000 1.170 96 A CA 1.574 53.661 52.037 0.083 0.000 0.636 96 A CB -0.386 18.653 19.000 0.065 0.000 0.810 96 A HN 0.770 nan 8.150 nan 0.000 0.448 97 Q N -0.061 119.785 119.800 0.077 0.000 2.167 97 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 97 Q C 1.708 177.759 176.000 0.086 0.000 0.970 97 Q CA 1.722 57.568 55.803 0.072 0.000 0.855 97 Q CB -0.212 28.561 28.738 0.058 0.000 0.911 97 Q HN 0.826 nan 8.270 nan 0.000 0.438 98 E N 0.348 120.606 120.200 0.097 0.000 2.230 98 E HA -0.078 4.272 4.350 0.000 0.000 0.192 98 E C 0.239 176.927 176.600 0.147 0.000 0.987 98 E CA 0.418 56.883 56.400 0.109 0.000 0.841 98 E CB 0.089 29.850 29.700 0.103 0.000 0.783 98 E HN 0.198 nan 8.360 nan 0.000 0.481 99 D N 1.719 122.217 120.400 0.165 0.000 2.848 99 D HA 0.004 4.644 4.640 0.000 0.000 0.232 99 D C -0.868 175.561 176.300 0.216 0.000 1.107 99 D CA 0.083 54.217 54.000 0.224 0.000 1.020 99 D CB -0.271 40.674 40.800 0.243 0.000 1.148 99 D HN -0.206 nan 8.370 nan 0.000 0.453 100 V N 2.945 122.987 119.914 0.214 0.000 2.644 100 V HA 0.279 4.399 4.120 0.000 0.000 0.295 100 V C -1.657 174.569 176.094 0.221 0.000 1.053 100 V CA -1.389 61.027 62.300 0.193 0.000 0.987 100 V CB 1.721 33.646 31.823 0.171 0.000 1.006 100 V HN 0.312 nan 8.190 nan 0.000 0.472 101 P HA 0.072 nan 4.420 nan 0.000 0.237 101 P C 0.142 177.452 177.300 0.017 0.000 1.788 101 P CA -0.128 63.005 63.100 0.055 0.000 1.061 101 P CB -0.361 31.366 31.700 0.045 0.000 1.967 102 Y N 0.749 121.093 120.300 0.075 0.000 2.352 102 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 102 Y C 1.530 177.515 175.900 0.141 0.000 1.136 102 Y CA 0.635 58.790 58.100 0.091 0.000 1.227 102 Y CB -0.774 37.738 38.460 0.086 0.000 0.991 102 Y HN 0.077 nan 8.280 nan 0.000 0.545 103 L N -0.388 120.500 121.223 -0.557 0.000 2.463 103 L HA 0.151 4.491 4.340 0.000 0.000 0.219 103 L C 1.978 178.754 176.870 -0.156 0.000 1.088 103 L CA 0.559 55.243 54.840 -0.261 0.000 0.849 103 L CB -0.733 40.993 42.059 -0.555 0.000 1.012 103 L HN 0.358 nan 8.230 nan 0.000 0.468 104 L N 1.501 122.572 121.223 -0.254 0.000 1.997 104 L HA -0.155 4.185 4.340 0.000 0.000 0.216 104 L C -0.577 176.179 176.870 -0.189 0.000 1.074 104 L CA 2.505 57.189 54.840 -0.261 0.000 0.763 104 L CB -1.724 40.240 42.059 -0.158 0.000 0.890 104 L HN 0.226 nan 8.230 nan 0.000 0.434 105 P HA -0.225 nan 4.420 nan 0.000 0.216 105 P C 1.398 178.521 177.300 -0.295 0.000 1.150 105 P CA 1.807 64.746 63.100 -0.269 0.000 0.837 105 P CB -0.267 31.208 31.700 -0.375 0.000 0.786 106 Y N -0.202 120.047 120.300 -0.085 0.000 2.242 106 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 106 Y C 2.748 178.593 175.900 -0.091 0.000 1.137 106 Y CA 0.706 58.762 58.100 -0.073 0.000 1.181 106 Y CB -1.122 37.298 38.460 -0.067 0.000 0.989 106 Y HN -0.176 nan 8.280 nan 0.000 0.527 107 I N -0.397 120.164 120.570 -0.015 0.000 2.179 107 I HA -0.306 3.864 4.170 0.000 0.000 0.242 107 I C 2.124 178.218 176.117 -0.037 0.000 1.088 107 I CA 1.344 62.591 61.300 -0.089 0.000 1.357 107 I CB -0.523 37.273 38.000 -0.339 0.000 1.051 107 I HN 0.214 nan 8.210 nan 0.000 0.409 108 L N 0.450 121.640 121.223 -0.055 0.000 2.042 108 L HA -0.248 4.092 4.340 0.000 0.000 0.210 108 L C 2.650 179.518 176.870 -0.003 0.000 1.076 108 L CA 1.568 56.404 54.840 -0.006 0.000 0.749 108 L CB -0.565 41.482 42.059 -0.019 0.000 0.893 108 L HN 0.330 nan 8.230 nan 0.000 0.432 109 E N 0.280 120.467 120.200 -0.021 0.000 2.051 109 E HA -0.256 4.094 4.350 0.000 0.000 0.192 109 E C 2.204 178.813 176.600 0.015 0.000 0.991 109 E CA 1.278 57.673 56.400 -0.009 0.000 0.799 109 E CB -0.024 29.664 29.700 -0.020 0.000 0.748 109 E HN 0.454 nan 8.360 nan 0.000 0.449 110 A N 0.953 123.790 122.820 0.027 0.000 1.933 110 A HA -0.209 4.111 4.320 0.000 0.000 0.218 110 A C 1.934 179.537 177.584 0.032 0.000 1.175 110 A CA 1.611 53.668 52.037 0.032 0.000 0.628 110 A CB -0.489 18.533 19.000 0.036 0.000 0.814 110 A HN 0.345 nan 8.150 nan 0.000 0.444 111 E N -0.275 119.948 120.200 0.038 0.000 2.110 111 E HA -0.103 4.247 4.350 0.000 0.000 0.193 111 E C 2.330 178.950 176.600 0.033 0.000 0.988 111 E CA 0.881 57.308 56.400 0.046 0.000 0.804 111 E CB -0.267 29.475 29.700 0.069 0.000 0.745 111 E HN 0.626 nan 8.360 nan 0.000 0.458 112 A N 1.585 124.421 122.820 0.026 0.000 1.877 112 A HA -0.118 4.202 4.320 0.000 0.000 0.216 112 A C 2.419 180.013 177.584 0.016 0.000 1.186 112 A CA 1.691 53.739 52.037 0.019 0.000 0.620 112 A CB -0.711 18.297 19.000 0.012 0.000 0.822 112 A HN 0.294 nan 8.150 nan 0.000 0.443 113 A N -0.081 122.749 122.820 0.016 0.000 1.883 113 A HA 0.093 4.413 4.320 0.000 0.000 0.217 113 A C 2.527 180.120 177.584 0.016 0.000 1.186 113 A CA 2.390 54.436 52.037 0.015 0.000 0.624 113 A CB -1.101 17.909 19.000 0.017 0.000 0.822 113 A HN 1.098 nan 8.150 nan 0.000 0.444 114 A N -0.200 122.631 122.820 0.019 0.000 1.877 114 A HA -0.169 4.151 4.320 0.000 0.000 0.216 114 A C 2.083 179.676 177.584 0.016 0.000 1.186 114 A CA 2.431 54.479 52.037 0.018 0.000 0.620 114 A CB -0.452 18.562 19.000 0.023 0.000 0.822 114 A HN 0.465 nan 8.150 nan 0.000 0.443 115 K N 0.342 120.752 120.400 0.017 0.000 2.097 115 K HA -0.172 4.148 4.320 0.000 0.000 0.206 115 K C 1.924 178.531 176.600 0.011 0.000 1.049 115 K CA 2.060 58.355 56.287 0.014 0.000 0.933 115 K CB -0.324 32.185 32.500 0.015 0.000 0.717 115 K HN 0.621 nan 8.250 nan 0.000 0.442 116 E N 0.235 120.442 120.200 0.010 0.000 2.077 116 E HA -0.220 4.130 4.350 0.000 0.000 0.193 116 E C 1.890 178.495 176.600 0.008 0.000 0.989 116 E CA 1.177 57.582 56.400 0.008 0.000 0.800 116 E CB -0.060 29.645 29.700 0.008 0.000 0.746 116 E HN 0.306 nan 8.360 nan 0.000 0.452 117 K N 0.490 120.895 120.400 0.009 0.000 2.057 117 K HA -0.222 4.098 4.320 0.000 0.000 0.207 117 K C 1.804 178.408 176.600 0.007 0.000 1.049 117 K CA 1.906 58.197 56.287 0.008 0.000 0.931 117 K CB -0.148 32.358 32.500 0.009 0.000 0.714 117 K HN 0.063 nan 8.250 nan 0.000 0.440 118 D N 0.276 120.681 120.400 0.007 0.000 2.144 118 D HA -0.148 4.492 4.640 0.000 0.000 0.199 118 D C 1.624 177.927 176.300 0.005 0.000 0.984 118 D CA 1.316 55.320 54.000 0.006 0.000 0.834 118 D CB 0.226 41.030 40.800 0.007 0.000 0.955 118 D HN 0.293 nan 8.370 nan 0.000 0.465 119 E N -0.571 119.632 120.200 0.005 0.000 2.047 119 E HA -0.096 4.254 4.350 0.000 0.000 0.191 119 E C 2.233 178.835 176.600 0.004 0.000 0.987 119 E CA 0.658 57.061 56.400 0.004 0.000 0.799 119 E CB -0.001 29.702 29.700 0.004 0.000 0.752 119 E HN 0.328 nan 8.360 nan 0.000 0.449 120 L N 0.998 122.223 121.223 0.004 0.000 2.141 120 L HA -0.178 4.162 4.340 0.000 0.000 0.209 120 L C 1.685 178.557 176.870 0.003 0.000 1.094 120 L CA 0.733 55.575 54.840 0.004 0.000 0.763 120 L CB -0.247 41.814 42.059 0.004 0.000 0.908 120 L HN 0.090 nan 8.230 nan 0.000 0.437 121 D N -0.125 120.277 120.400 0.004 0.000 2.312 121 D HA -0.096 4.544 4.640 0.000 0.000 0.211 121 D C 1.228 177.530 176.300 0.003 0.000 0.964 121 D CA 0.875 54.877 54.000 0.003 0.000 0.877 121 D CB -0.056 40.746 40.800 0.004 0.000 0.924 121 D HN 0.345 nan 8.370 nan 0.000 0.515 122 N N 0.563 119.265 118.700 0.003 0.000 2.200 122 N HA 0.105 4.845 4.740 0.000 0.000 0.224 122 N C 0.395 175.906 175.510 0.002 0.000 1.179 122 N CA -0.119 52.932 53.050 0.002 0.000 0.877 122 N CB 1.237 39.725 38.487 0.002 0.000 1.072 122 N HN 0.317 nan 8.380 nan 0.000 0.519 123 I N -0.508 120.063 120.570 0.002 0.000 2.668 123 I HA 0.127 4.297 4.170 0.000 0.000 0.285 123 I C 0.241 176.359 176.117 0.001 0.000 1.168 123 I CA 0.056 61.356 61.300 0.002 0.000 1.424 123 I CB 0.509 38.510 38.000 0.002 0.000 1.377 123 I HN -0.192 nan 8.210 nan 0.000 0.560 124 E N 5.158 125.359 120.200 0.001 0.000 2.312 124 E HA 0.579 4.929 4.350 0.000 0.000 0.259 124 E C -0.700 175.901 176.600 0.001 0.000 1.122 124 E CA -0.894 55.506 56.400 0.001 0.000 0.922 124 E CB 2.148 31.848 29.700 0.000 0.000 1.109 124 E HN 0.648 nan 8.360 nan 0.000 0.442 125 V N -1.566 118.348 119.914 0.001 0.000 2.709 125 V HA 0.603 4.723 4.120 0.000 0.000 0.308 125 V C -0.554 175.541 176.094 0.000 0.000 1.062 125 V CA -0.799 61.502 62.300 0.001 0.000 0.901 125 V CB 1.800 33.623 31.823 0.001 0.000 1.003 125 V HN 0.481 nan 8.190 nan 0.000 0.425 126 S N 2.626 118.326 115.700 0.000 0.000 2.478 126 S HA 0.766 5.236 4.470 0.000 0.000 0.312 126 S C -0.382 174.218 174.600 0.000 0.000 1.094 126 S CA -0.640 57.560 58.200 0.000 0.000 1.081 126 S CB 1.257 64.458 63.200 0.000 0.000 1.007 126 S HN 0.871 nan 8.310 nan 0.000 0.475 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543