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 3blz_1_K DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.537 175.510 0.046 0.000 1.280 3 N CA 0.000 53.070 53.050 0.034 0.000 0.885 3 N CB 0.000 38.508 38.487 0.034 0.000 1.341 4 T N -2.240 112.350 114.554 0.060 0.000 2.916 4 T HA 0.841 5.190 4.350 -0.002 0.000 0.292 4 T C 0.457 175.213 174.700 0.094 0.000 1.055 4 T CA 0.146 62.292 62.100 0.077 0.000 1.009 4 T CB 1.245 70.166 68.868 0.089 0.000 1.118 4 T HN 1.586 nan 8.240 nan 0.000 0.497 5 T N -0.427 114.189 114.554 0.104 0.000 2.912 5 T HA 0.362 4.710 4.350 -0.002 0.000 0.280 5 T C 0.766 175.558 174.700 0.152 0.000 0.989 5 T CA -0.734 61.443 62.100 0.128 0.000 0.995 5 T CB 0.801 69.739 68.868 0.117 0.000 1.077 5 T HN 0.599 nan 8.240 nan 0.000 0.531 6 Y N 1.033 121.365 120.300 0.053 0.000 2.165 6 Y HA -0.102 4.446 4.550 -0.002 0.000 0.286 6 Y C 2.437 178.362 175.900 0.042 0.000 1.155 6 Y CA 1.790 59.915 58.100 0.043 0.000 1.164 6 Y CB -0.602 37.863 38.460 0.009 0.000 0.978 6 Y HN 0.484 nan 8.280 nan 0.000 0.513 7 V N 0.134 120.166 119.914 0.196 0.000 2.295 7 V HA -0.358 3.761 4.120 -0.002 0.000 0.246 7 V C 2.190 178.385 176.094 0.169 0.000 1.049 7 V CA 2.261 64.639 62.300 0.129 0.000 1.024 7 V CB -0.679 31.231 31.823 0.145 0.000 0.648 7 V HN 0.451 nan 8.190 nan 0.000 0.447 8 Q N -0.660 119.236 119.800 0.160 0.000 2.061 8 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 8 Q C 2.397 178.476 176.000 0.132 0.000 0.984 8 Q CA 1.641 57.541 55.803 0.162 0.000 0.846 8 Q CB -0.165 28.650 28.738 0.128 0.000 0.902 8 Q HN 0.605 nan 8.270 nan 0.000 0.421 9 E N -0.086 120.156 120.200 0.070 0.000 2.106 9 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 9 E C 1.718 178.198 176.600 -0.201 0.000 0.984 9 E CA 0.797 57.211 56.400 0.024 0.000 0.806 9 E CB -0.377 29.331 29.700 0.014 0.000 0.750 9 E HN 0.429 nan 8.360 nan 0.000 0.458 10 Y N 1.733 121.817 120.300 -0.360 0.000 2.114 10 Y HA -0.284 4.264 4.550 -0.002 0.000 0.282 10 Y C 2.404 178.093 175.900 -0.351 0.000 1.165 10 Y CA 2.021 59.860 58.100 -0.434 0.000 1.148 10 Y CB -0.190 38.007 38.460 -0.438 0.000 0.972 10 Y HN 0.164 nan 8.280 nan 0.000 0.504 11 H N -0.625 118.490 119.070 0.075 0.000 2.423 11 H HA -0.021 4.534 4.556 -0.002 0.000 0.297 11 H C 2.344 177.618 175.328 -0.090 0.000 1.075 11 H CA 1.069 57.124 56.048 0.011 0.000 1.342 11 H CB -0.659 29.167 29.762 0.106 0.000 1.395 11 H HN 0.529 nan 8.280 nan 0.000 0.530 12 A N 1.160 124.004 122.820 0.039 0.000 1.877 12 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 12 A C 2.635 180.159 177.584 -0.100 0.000 1.186 12 A CA 1.288 53.350 52.037 0.041 0.000 0.620 12 A CB -0.764 18.351 19.000 0.193 0.000 0.822 12 A HN 0.285 nan 8.150 nan 0.000 0.443 13 I N -0.562 119.783 120.570 -0.375 0.000 2.252 13 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 13 I C 2.300 178.165 176.117 -0.420 0.000 1.102 13 I CA 0.888 61.873 61.300 -0.526 0.000 1.385 13 I CB -0.267 37.221 38.000 -0.853 0.000 1.064 13 I HN 0.142 nan 8.210 nan 0.000 0.414 14 V N 0.829 120.468 119.914 -0.460 0.000 2.392 14 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 14 V C 2.471 178.457 176.094 -0.181 0.000 1.059 14 V CA 2.154 64.242 62.300 -0.353 0.000 1.051 14 V CB -0.620 30.994 31.823 -0.348 0.000 0.658 14 V HN 0.481 nan 8.190 nan 0.000 0.455 15 E N -0.070 120.060 120.200 -0.116 0.000 2.085 15 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 15 E C 2.133 178.687 176.600 -0.077 0.000 0.994 15 E CA 1.770 58.135 56.400 -0.059 0.000 0.801 15 E CB -0.056 29.633 29.700 -0.019 0.000 0.743 15 E HN 0.427 nan 8.360 nan 0.000 0.453 16 V N 0.937 120.784 119.914 -0.110 0.000 2.270 16 V HA -0.252 3.866 4.120 -0.002 0.000 0.245 16 V C 2.406 178.392 176.094 -0.180 0.000 1.043 16 V CA 1.594 63.817 62.300 -0.128 0.000 1.014 16 V CB -0.447 31.299 31.823 -0.129 0.000 0.645 16 V HN 0.360 nan 8.190 nan 0.000 0.447 17 L N -0.045 121.027 121.223 -0.251 0.000 2.141 17 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 17 L C 2.700 179.514 176.870 -0.094 0.000 1.094 17 L CA 1.601 56.273 54.840 -0.281 0.000 0.763 17 L CB -0.645 41.186 42.059 -0.380 0.000 0.908 17 L HN 0.404 nan 8.230 nan 0.000 0.437 18 S N 0.211 115.861 115.700 -0.083 0.000 2.370 18 S HA -0.206 4.263 4.470 -0.002 0.000 0.226 18 S C 1.989 176.584 174.600 -0.008 0.000 1.033 18 S CA 1.398 59.579 58.200 -0.032 0.000 1.011 18 S CB 0.002 63.182 63.200 -0.033 0.000 0.852 18 S HN 0.358 nan 8.310 nan 0.000 0.457 19 K N -0.519 119.874 120.400 -0.010 0.000 2.063 19 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 19 K C 2.024 178.662 176.600 0.062 0.000 1.048 19 K CA 1.777 58.072 56.287 0.013 0.000 0.928 19 K CB -0.476 32.028 32.500 0.006 0.000 0.713 19 K HN 0.585 nan 8.250 nan 0.000 0.442 20 Y N 2.620 122.904 120.300 -0.027 0.000 2.145 20 Y HA -0.243 4.306 4.550 -0.002 0.000 0.286 20 Y C 1.790 177.735 175.900 0.074 0.000 1.145 20 Y CA 1.581 59.720 58.100 0.065 0.000 1.148 20 Y CB -0.272 38.185 38.460 -0.005 0.000 0.981 20 Y HN 0.073 nan 8.280 nan 0.000 0.507 21 N N 0.537 119.201 118.700 -0.060 0.000 2.120 21 N HA -0.191 4.547 4.740 -0.002 0.000 0.188 21 N C 1.903 177.352 175.510 -0.102 0.000 1.024 21 N CA 1.611 54.589 53.050 -0.120 0.000 0.852 21 N CB -0.495 37.999 38.487 0.012 0.000 1.003 21 N HN 0.648 nan 8.380 nan 0.000 0.424 22 E N 0.419 120.587 120.200 -0.052 0.000 2.046 22 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 22 E C 1.980 178.557 176.600 -0.037 0.000 0.982 22 E CA 1.020 57.402 56.400 -0.031 0.000 0.800 22 E CB -0.270 29.420 29.700 -0.015 0.000 0.756 22 E HN 0.303 nan 8.360 nan 0.000 0.449 23 G N 0.553 109.326 108.800 -0.045 0.000 2.476 23 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 23 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 23 G C 1.535 176.406 174.900 -0.048 0.000 1.164 23 G CA 0.998 46.074 45.100 -0.041 0.000 0.768 23 G HN 0.446 nan 8.290 nan 0.000 0.560 24 G N 0.308 109.033 108.800 -0.125 0.000 2.421 24 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 24 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 24 G C 1.708 176.641 174.900 0.054 0.000 1.171 24 G CA 1.272 46.339 45.100 -0.056 0.000 0.775 24 G HN 0.514 nan 8.290 nan 0.000 0.543 25 K N 0.504 120.903 120.400 -0.001 0.000 2.097 25 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 25 K C 2.134 178.747 176.600 0.022 0.000 1.049 25 K CA 1.111 57.405 56.287 0.011 0.000 0.933 25 K CB -0.105 32.395 32.500 -0.001 0.000 0.717 25 K HN 0.206 nan 8.250 nan 0.000 0.442 26 K N -0.137 120.275 120.400 0.020 0.000 2.444 26 K HA 0.132 4.451 4.320 -0.002 0.000 0.193 26 K C 0.177 176.805 176.600 0.048 0.000 1.024 26 K CA 0.456 56.760 56.287 0.027 0.000 1.077 26 K CB 0.424 32.932 32.500 0.012 0.000 0.833 26 K HN 0.256 nan 8.250 nan 0.000 0.517 27 A N 2.856 125.721 122.820 0.075 0.000 2.466 27 A HA -0.192 4.127 4.320 -0.002 0.000 0.295 27 A C -0.493 177.124 177.584 0.055 0.000 1.465 27 A CA 1.134 53.239 52.037 0.112 0.000 0.744 27 A CB -1.525 17.569 19.000 0.156 0.000 1.098 27 A HN 0.425 nan 8.150 nan 0.000 0.402 28 D N -0.379 120.031 120.400 0.017 0.000 2.402 28 D HA 0.464 5.103 4.640 -0.002 0.000 0.252 28 D C 1.105 177.373 176.300 -0.053 0.000 1.294 28 D CA 0.320 54.312 54.000 -0.013 0.000 0.948 28 D CB 1.021 41.814 40.800 -0.013 0.000 1.202 28 D HN 0.514 nan 8.370 nan 0.000 0.561 29 S N 1.473 117.123 115.700 -0.083 0.000 2.447 29 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 29 S C 1.840 176.257 174.600 -0.306 0.000 1.006 29 S CA 1.536 59.621 58.200 -0.193 0.000 0.957 29 S CB -0.561 62.524 63.200 -0.191 0.000 0.773 29 S HN 0.529 nan 8.310 nan 0.000 0.507 30 T N 0.591 115.031 114.554 -0.190 0.000 2.833 30 T HA 0.101 4.449 4.350 -0.002 0.000 0.269 30 T C 1.132 175.755 174.700 -0.129 0.000 1.054 30 T CA 0.589 62.589 62.100 -0.166 0.000 1.135 30 T CB -0.871 67.940 68.868 -0.095 0.000 0.869 30 T HN 0.462 nan 8.240 nan 0.000 0.466 34 P HA 0.056 nan 4.420 nan 0.000 0.223 34 P C 0.644 177.983 177.300 0.066 0.000 1.144 34 P CA 1.699 64.833 63.100 0.057 0.000 0.783 34 P CB 0.075 31.785 31.700 0.015 0.000 0.771 35 A N -1.921 120.936 122.820 0.061 0.000 2.067 35 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 35 A C 0.598 178.028 177.584 -0.256 0.000 1.156 35 A CA 0.697 52.646 52.037 -0.147 0.000 0.683 35 A CB -0.773 18.047 19.000 -0.301 0.000 0.808 35 A HN 0.102 nan 8.150 nan 0.000 0.455 36 F N -0.484 119.553 119.950 0.146 0.000 2.469 36 F HA 0.464 4.990 4.527 -0.002 0.000 0.332 36 F C 0.881 176.758 175.800 0.128 0.000 1.103 36 F CA -0.690 57.409 58.000 0.165 0.000 0.979 36 F CB 1.652 40.813 39.000 0.268 0.000 1.137 36 F HN -0.055 nan 8.300 nan 0.000 0.463 37 S N 1.066 116.922 115.700 0.260 0.000 2.563 37 S HA -0.008 4.461 4.470 -0.002 0.000 0.284 37 S C 1.469 176.180 174.600 0.185 0.000 1.331 37 S CA 0.099 58.405 58.200 0.177 0.000 1.047 37 S CB 0.555 63.831 63.200 0.127 0.000 0.859 37 S HN 0.838 nan 8.310 nan 0.000 0.514 38 S N 3.331 119.108 115.700 0.128 0.000 2.419 38 S HA -0.147 4.321 4.470 -0.002 0.000 0.233 38 S C 1.299 175.937 174.600 0.063 0.000 1.016 38 S CA 1.123 59.383 58.200 0.100 0.000 0.974 38 S CB -0.427 62.817 63.200 0.073 0.000 0.786 38 S HN 0.857 nan 8.310 nan 0.000 0.492 39 Q N 0.955 120.794 119.800 0.064 0.000 2.360 39 Q HA 0.473 4.812 4.340 -0.002 0.000 0.202 39 Q C 0.696 176.725 176.000 0.049 0.000 0.915 39 Q CA 0.094 55.923 55.803 0.045 0.000 0.943 39 Q CB 0.166 28.931 28.738 0.044 0.000 1.064 39 Q HN 0.716 nan 8.270 nan 0.000 0.511 40 A N 1.487 124.353 122.820 0.076 0.000 2.466 40 A HA 0.267 4.585 4.320 -0.002 0.000 0.238 40 A C 0.527 178.092 177.584 -0.031 0.000 1.074 40 A CA 0.282 52.372 52.037 0.087 0.000 0.774 40 A CB 0.208 19.357 19.000 0.248 0.000 1.015 40 A HN 0.261 nan 8.150 nan 0.000 0.498 41 T N -0.849 113.688 114.554 -0.029 0.000 2.916 41 T HA 0.668 5.017 4.350 -0.002 0.000 0.292 41 T C -0.475 174.094 174.700 -0.219 0.000 1.055 41 T CA -0.532 61.471 62.100 -0.163 0.000 1.009 41 T CB 1.243 70.094 68.868 -0.028 0.000 1.118 41 T HN 1.002 nan 8.240 nan 0.000 0.497 42 I N 1.324 121.614 120.570 -0.466 0.000 2.533 42 I HA 0.760 4.929 4.170 -0.002 0.000 0.290 42 I C -2.065 173.700 176.117 -0.587 0.000 1.056 42 I CA -1.216 59.866 61.300 -0.363 0.000 1.057 42 I CB 1.216 39.015 38.000 -0.334 0.000 1.240 42 I HN 0.706 nan 8.210 nan 0.000 0.423 43 F N 4.809 124.748 119.950 -0.018 0.000 2.601 43 F HA 0.861 5.387 4.527 -0.002 0.000 0.309 43 F C 0.323 175.957 175.800 -0.276 0.000 1.089 43 F CA -0.451 57.502 58.000 -0.078 0.000 0.940 43 F CB 2.265 41.210 39.000 -0.092 0.000 1.273 43 F HN 0.527 nan 8.300 nan 0.000 0.450 44 G N 0.459 109.153 108.800 -0.176 0.000 2.749 44 G HA2 0.647 4.606 3.960 -0.002 0.000 0.300 44 G HA3 0.647 4.606 3.960 -0.002 0.000 0.300 44 G C -2.287 172.475 174.900 -0.230 0.000 1.352 44 G CA -0.787 43.913 45.100 -0.666 0.000 0.789 44 G HN 0.461 nan 8.290 nan 0.000 0.509 45 V N 1.690 121.484 119.914 -0.201 0.000 2.540 45 V HA 0.431 4.550 4.120 -0.002 0.000 0.302 45 V C -0.420 175.673 176.094 -0.001 0.000 1.035 45 V CA -0.671 61.595 62.300 -0.056 0.000 0.873 45 V CB 1.425 33.228 31.823 -0.033 0.000 0.992 45 V HN 0.993 nan 8.190 nan 0.000 0.428 46 D N 3.602 124.020 120.400 0.029 0.000 2.447 46 D HA 0.104 4.743 4.640 -0.002 0.000 0.265 46 D C 1.222 177.553 176.300 0.051 0.000 1.250 46 D CA -0.330 53.703 54.000 0.055 0.000 1.046 46 D CB 1.062 41.896 40.800 0.056 0.000 1.095 46 D HN 0.157 nan 8.370 nan 0.000 0.555 47 V N -0.206 119.743 119.914 0.059 0.000 2.594 47 V HA -0.161 3.958 4.120 -0.002 0.000 0.253 47 V C 0.726 176.845 176.094 0.042 0.000 1.069 47 V CA 1.915 64.248 62.300 0.054 0.000 1.082 47 V CB -0.621 31.237 31.823 0.059 0.000 0.680 47 V HN 0.446 nan 8.190 nan 0.000 0.469 48 D N 0.777 121.198 120.400 0.036 0.000 2.325 48 D HA 0.039 4.678 4.640 -0.002 0.000 0.234 48 D C 0.633 176.946 176.300 0.020 0.000 1.122 48 D CA 0.223 54.239 54.000 0.026 0.000 0.850 48 D CB -0.273 40.541 40.800 0.024 0.000 0.921 48 D HN 0.530 nan 8.370 nan 0.000 0.513 49 N N 0.677 119.391 118.700 0.022 0.000 2.753 49 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 49 N C -0.204 175.308 175.510 0.003 0.000 1.097 49 N CA 0.846 53.904 53.050 0.013 0.000 0.786 49 N CB -1.061 37.431 38.487 0.009 0.000 1.137 49 N HN 0.416 nan 8.380 nan 0.000 0.566 50 K N 0.553 120.958 120.400 0.008 0.000 2.130 50 K HA 0.347 4.666 4.320 -0.002 0.000 0.268 50 K C 0.324 176.927 176.600 0.005 0.000 0.983 50 K CA -0.918 55.371 56.287 0.004 0.000 0.893 50 K CB 1.393 33.900 32.500 0.012 0.000 1.066 50 K HN -0.023 nan 8.250 nan 0.000 0.450 51 L N 2.004 123.222 121.223 -0.008 0.000 2.540 51 L HA 0.021 4.360 4.340 -0.002 0.000 0.276 51 L C -0.103 176.815 176.870 0.079 0.000 1.212 51 L CA 1.417 56.260 54.840 0.004 0.000 0.893 51 L CB 0.542 42.561 42.059 -0.066 0.000 1.138 51 L HN 0.632 nan 8.230 nan 0.000 0.491 52 T N 3.801 118.442 114.554 0.144 0.000 2.971 52 T HA 0.786 5.134 4.350 -0.002 0.000 0.304 52 T C -0.334 174.478 174.700 0.187 0.000 1.038 52 T CA 0.203 62.393 62.100 0.150 0.000 1.007 52 T CB 0.831 69.753 68.868 0.089 0.000 1.055 52 T HN 1.228 nan 8.240 nan 0.000 0.451 53 G N 2.007 110.842 108.800 0.058 0.000 2.288 53 G HA2 0.546 4.505 3.960 -0.002 0.000 0.227 53 G HA3 0.546 4.505 3.960 -0.002 0.000 0.227 53 G C -0.003 174.638 174.900 -0.432 0.000 1.339 53 G CA 0.222 45.163 45.100 -0.266 0.000 1.057 53 G HN 1.938 nan 8.290 nan 0.000 0.470 54 G N -1.024 107.209 108.800 -0.944 0.000 2.366 54 G HA2 0.549 4.508 3.960 -0.002 0.000 0.190 54 G HA3 0.549 4.508 3.960 -0.002 0.000 0.190 54 G C -3.252 171.352 174.900 -0.494 0.000 1.299 54 G CA 0.423 45.180 45.100 -0.572 0.000 1.056 54 G HN 1.003 nan 8.290 nan 0.000 0.468 55 P HA 0.239 nan 4.420 nan 0.000 0.265 55 P C 0.930 178.004 177.300 -0.377 0.000 1.187 55 P CA -0.158 62.789 63.100 -0.254 0.000 0.766 55 P CB 0.600 32.197 31.700 -0.171 0.000 0.820 56 I N 2.436 122.752 120.570 -0.423 0.000 2.700 56 I HA -0.241 3.927 4.170 -0.002 0.000 0.261 56 I C 2.090 177.582 176.117 -1.042 0.000 1.219 56 I CA 1.503 62.372 61.300 -0.719 0.000 1.463 56 I CB -0.541 37.026 38.000 -0.721 0.000 1.092 56 I HN 0.306 nan 8.210 nan 0.000 0.452 57 Q N 0.774 120.183 119.800 -0.651 0.000 2.152 57 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 57 Q C 2.230 177.981 176.000 -0.415 0.000 0.985 57 Q CA 2.159 57.682 55.803 -0.465 0.000 0.863 57 Q CB -1.079 27.560 28.738 -0.165 0.000 0.904 57 Q HN 0.523 nan 8.270 nan 0.000 0.422 58 G N 0.338 108.906 108.800 -0.386 0.000 2.432 58 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.219 58 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.219 58 G C 1.307 175.996 174.900 -0.352 0.000 1.135 58 G CA 0.891 45.810 45.100 -0.302 0.000 0.767 58 G HN 0.433 nan 8.290 nan 0.000 0.550 59 L N -0.058 120.851 121.223 -0.523 0.000 2.017 59 L HA 0.078 4.416 4.340 -0.002 0.000 0.208 59 L C 2.438 179.125 176.870 -0.304 0.000 1.073 59 L CA 1.604 56.145 54.840 -0.499 0.000 0.745 59 L CB -0.738 40.934 42.059 -0.644 0.000 0.894 59 L HN 0.169 nan 8.230 nan 0.000 0.432 60 F N 0.227 120.018 119.950 -0.266 0.000 2.216 60 F HA -0.130 4.395 4.527 -0.002 0.000 0.300 60 F C 2.325 178.023 175.800 -0.170 0.000 1.085 60 F CA 0.864 58.743 58.000 -0.201 0.000 1.326 60 F CB -1.468 37.439 39.000 -0.155 0.000 1.027 60 F HN 0.203 nan 8.300 nan 0.000 0.497 61 D N 0.195 120.588 120.400 -0.012 0.000 2.117 61 D HA -0.121 4.517 4.640 -0.002 0.000 0.197 61 D C 2.600 178.853 176.300 -0.080 0.000 0.987 61 D CA 1.100 55.075 54.000 -0.041 0.000 0.829 61 D CB -0.661 40.102 40.800 -0.062 0.000 0.961 61 D HN 0.107 nan 8.370 nan 0.000 0.460 62 V N 1.466 121.282 119.914 -0.163 0.000 2.343 62 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 62 V C 2.412 178.321 176.094 -0.308 0.000 1.051 62 V CA 0.912 63.075 62.300 -0.229 0.000 1.036 62 V CB -0.209 31.397 31.823 -0.362 0.000 0.654 62 V HN 0.171 nan 8.190 nan 0.000 0.451 63 I N 0.254 120.613 120.570 -0.351 0.000 2.179 63 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 63 I C 2.217 178.305 176.117 -0.049 0.000 1.088 63 I CA 1.748 62.868 61.300 -0.300 0.000 1.357 63 I CB -1.177 36.719 38.000 -0.173 0.000 1.051 63 I HN 0.354 nan 8.210 nan 0.000 0.409 64 D N 0.445 120.830 120.400 -0.025 0.000 2.194 64 D HA -0.073 4.566 4.640 -0.002 0.000 0.204 64 D C 1.647 177.973 176.300 0.042 0.000 0.964 64 D CA 0.824 54.836 54.000 0.018 0.000 0.846 64 D CB -0.086 40.721 40.800 0.012 0.000 0.962 64 D HN 0.358 nan 8.370 nan 0.000 0.490 65 N N -0.458 118.262 118.700 0.033 0.000 2.250 65 N HA 0.033 4.772 4.740 -0.002 0.000 0.190 65 N C 1.414 176.980 175.510 0.095 0.000 1.116 65 N CA 0.146 53.228 53.050 0.053 0.000 0.881 65 N CB 1.607 40.112 38.487 0.029 0.000 1.006 65 N HN 0.066 nan 8.380 nan 0.000 0.491 66 V N -0.024 119.969 119.914 0.132 0.000 2.996 66 V HA 0.236 4.355 4.120 -0.002 0.000 0.235 66 V C 0.213 176.541 176.094 0.390 0.000 1.205 66 V CA 0.194 62.640 62.300 0.242 0.000 1.225 66 V CB 0.158 32.130 31.823 0.249 0.000 0.995 66 V HN -0.085 nan 8.190 nan 0.000 0.484 67 F N 2.843 122.823 119.950 0.050 0.000 2.450 67 F HA 0.329 4.856 4.527 -0.001 0.000 0.339 67 F C 0.839 176.650 175.800 0.018 0.000 1.146 67 F CA -1.034 56.960 58.000 -0.011 0.000 1.267 67 F CB -0.037 38.942 39.000 -0.036 0.000 1.178 67 F HN 0.344 nan 8.300 nan 0.000 0.585 68 H N 0.513 119.667 119.070 0.141 0.000 2.621 68 H HA 0.470 5.025 4.556 -0.002 0.000 0.360 68 H C -2.973 172.381 175.328 0.044 0.000 1.163 68 H CA -2.865 53.225 56.048 0.071 0.000 1.194 68 H CB 1.010 30.785 29.762 0.022 0.000 1.649 68 H HN 0.202 nan 8.280 nan 0.000 0.532 69 P HA -0.021 nan 4.420 nan 0.000 0.263 69 P C -0.514 176.851 177.300 0.108 0.000 1.175 69 P CA 0.361 63.518 63.100 0.095 0.000 0.761 69 P CB 0.441 32.191 31.700 0.084 0.000 0.794 70 S N 5.119 120.840 115.700 0.035 0.000 2.252 70 S HA 0.230 4.699 4.470 -0.002 0.000 0.187 70 S C -1.583 173.026 174.600 0.015 0.000 1.587 70 S CA -0.902 57.310 58.200 0.019 0.000 1.215 70 S CB 0.810 63.968 63.200 -0.071 0.000 1.085 70 S HN 0.429 nan 8.310 nan 0.000 0.466 71 P HA -0.083 nan 4.420 nan 0.000 0.221 71 P C 0.897 178.201 177.300 0.007 0.000 1.145 71 P CA 0.928 64.036 63.100 0.014 0.000 0.795 71 P CB 0.119 31.828 31.700 0.014 0.000 0.775 72 E N -0.657 119.545 120.200 0.004 0.000 2.482 72 E HA 0.210 4.558 4.350 -0.002 0.000 0.196 72 E C 1.272 177.871 176.600 -0.003 0.000 1.047 72 E CA 0.322 56.721 56.400 -0.002 0.000 0.869 72 E CB -0.845 28.850 29.700 -0.008 0.000 0.836 72 E HN 0.415 nan 8.360 nan 0.000 0.520 73 A N 2.106 124.926 122.820 -0.001 0.000 2.546 73 A HA 0.270 4.589 4.320 -0.002 0.000 0.243 73 A C 0.282 177.876 177.584 0.017 0.000 1.063 73 A CA 0.252 52.292 52.037 0.006 0.000 0.757 73 A CB 0.162 19.166 19.000 0.007 0.000 0.991 73 A HN 0.005 nan 8.150 nan 0.000 0.503 74 K N 1.361 121.777 120.400 0.026 0.000 2.545 74 K HA 0.613 4.931 4.320 -0.002 0.000 0.252 74 K C -0.765 175.865 176.600 0.050 0.000 0.948 74 K CA -0.157 56.148 56.287 0.030 0.000 0.827 74 K CB 1.994 34.507 32.500 0.021 0.000 1.128 74 K HN 0.785 nan 8.250 nan 0.000 0.429 75 A N 1.605 124.460 122.820 0.057 0.000 2.337 75 A HA 0.866 5.185 4.320 -0.002 0.000 0.329 75 A C -0.900 176.726 177.584 0.070 0.000 1.146 75 A CA -0.670 51.416 52.037 0.081 0.000 0.800 75 A CB 1.302 20.358 19.000 0.094 0.000 1.220 75 A HN 0.647 nan 8.150 nan 0.000 0.472 76 A N 2.217 125.084 122.820 0.079 0.000 2.332 76 A HA 0.626 4.945 4.320 -0.002 0.000 0.300 76 A C -0.529 177.100 177.584 0.074 0.000 1.153 76 A CA -0.402 51.676 52.037 0.069 0.000 0.764 76 A CB 0.314 19.351 19.000 0.061 0.000 1.174 76 A HN 0.726 nan 8.150 nan 0.000 0.467 77 I N 3.501 124.108 120.570 0.062 0.000 2.293 77 I HA 0.096 4.265 4.170 -0.002 0.000 0.299 77 I C 1.577 177.740 176.117 0.077 0.000 1.153 77 I CA -0.083 61.246 61.300 0.048 0.000 1.302 77 I CB 0.827 38.820 38.000 -0.011 0.000 1.460 77 I HN 0.807 nan 8.210 nan 0.000 0.552 78 A N 6.613 129.482 122.820 0.081 0.000 1.933 78 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 78 A C 1.287 178.935 177.584 0.106 0.000 1.175 78 A CA 1.147 53.238 52.037 0.090 0.000 0.628 78 A CB 0.045 19.098 19.000 0.088 0.000 0.814 78 A HN 0.741 nan 8.150 nan 0.000 0.444 79 R N -1.077 119.492 120.500 0.115 0.000 2.563 79 R HA 0.549 4.888 4.340 -0.002 0.000 0.262 79 R C -2.348 174.019 176.300 0.111 0.000 1.128 79 R CA -0.546 55.633 56.100 0.131 0.000 0.969 79 R CB 0.861 31.247 30.300 0.143 0.000 1.251 79 R HN 0.183 nan 8.270 nan 0.000 0.442 80 I N 3.320 123.967 120.570 0.128 0.000 2.439 80 I HA 0.285 4.454 4.170 -0.002 0.000 0.285 80 I C -1.039 175.137 176.117 0.098 0.000 1.021 80 I CA -0.920 60.404 61.300 0.039 0.000 1.091 80 I CB 2.084 40.026 38.000 -0.097 0.000 1.242 80 I HN 0.492 nan 8.210 nan 0.000 0.439 81 D N 7.218 127.656 120.400 0.063 0.000 2.233 81 D HA 0.599 5.238 4.640 -0.002 0.000 0.240 81 D C -0.512 175.801 176.300 0.022 0.000 1.074 81 D CA 0.081 54.150 54.000 0.115 0.000 0.838 81 D CB 1.784 42.641 40.800 0.096 0.000 1.124 81 D HN 0.291 nan 8.370 nan 0.000 0.475 82 I N 2.117 122.716 120.570 0.049 0.000 2.447 82 I HA 0.370 4.538 4.170 -0.002 0.000 0.287 82 I C -0.837 175.345 176.117 0.107 0.000 1.023 82 I CA -0.939 60.310 61.300 -0.084 0.000 1.083 82 I CB 2.095 39.820 38.000 -0.458 0.000 1.245 82 I HN -0.068 nan 8.210 nan 0.000 0.434 83 V N 5.687 125.680 119.914 0.132 0.000 2.462 83 V HA 0.581 4.699 4.120 -0.002 0.000 0.288 83 V C 0.813 177.003 176.094 0.160 0.000 1.020 83 V CA 0.022 62.410 62.300 0.146 0.000 0.857 83 V CB 0.741 32.634 31.823 0.116 0.000 1.013 83 V HN 1.125 nan 8.190 nan 0.000 0.431 84 G N 5.204 114.097 108.800 0.155 0.000 2.672 84 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.332 84 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.332 84 G C 1.095 176.098 174.900 0.172 0.000 1.213 84 G CA 1.339 46.518 45.100 0.132 0.000 0.980 84 G HN 1.366 nan 8.290 nan 0.000 0.548 85 T N -0.884 113.715 114.554 0.074 0.000 3.107 85 T HA 0.671 5.019 4.350 -0.002 0.000 0.249 85 T C 0.630 175.377 174.700 0.078 0.000 1.096 85 T CA 1.405 63.459 62.100 -0.076 0.000 1.012 85 T CB 0.226 69.023 68.868 -0.119 0.000 0.977 85 T HN 1.915 nan 8.240 nan 0.000 0.527 86 A N 0.514 123.511 122.820 0.294 0.000 2.365 86 A HA 0.946 5.265 4.320 -0.002 0.000 0.318 86 A C -0.374 177.400 177.584 0.318 0.000 1.091 86 A CA -0.690 51.535 52.037 0.313 0.000 0.763 86 A CB 1.550 20.645 19.000 0.159 0.000 1.248 86 A HN 0.868 nan 8.150 nan 0.000 0.442 87 A N 0.529 123.481 122.820 0.221 0.000 2.574 87 A HA 0.827 5.146 4.320 -0.002 0.000 0.297 87 A C -0.558 177.038 177.584 0.020 0.000 1.062 87 A CA 0.015 52.044 52.037 -0.013 0.000 0.686 87 A CB 1.423 20.155 19.000 -0.447 0.000 1.285 87 A HN 1.859 nan 8.150 nan 0.000 0.403 88 S N 0.049 115.755 115.700 0.009 0.000 2.521 88 S HA 0.836 5.305 4.470 -0.002 0.000 0.295 88 S C -0.542 174.102 174.600 0.074 0.000 1.098 88 S CA 0.237 58.480 58.200 0.072 0.000 0.999 88 S CB 1.368 64.619 63.200 0.086 0.000 1.034 88 S HN 2.235 nan 8.310 nan 0.000 0.483 89 A N 3.750 126.661 122.820 0.152 0.000 2.435 89 A HA 0.829 5.148 4.320 -0.002 0.000 0.304 89 A C -0.731 177.034 177.584 0.302 0.000 1.064 89 A CA -0.862 51.258 52.037 0.140 0.000 0.727 89 A CB 1.501 20.482 19.000 -0.032 0.000 1.284 89 A HN 0.856 nan 8.150 nan 0.000 0.415 90 R N 1.903 122.535 120.500 0.220 0.000 2.437 90 R HA 0.714 5.053 4.340 -0.002 0.000 0.310 90 R C -1.715 174.643 176.300 0.097 0.000 0.955 90 R CA -0.439 55.734 56.100 0.122 0.000 0.851 90 R CB 0.798 31.168 30.300 0.117 0.000 1.161 90 R HN 0.684 nan 8.270 nan 0.000 0.446 91 I N 3.394 124.040 120.570 0.127 0.000 2.436 91 I HA 0.287 4.456 4.170 -0.002 0.000 0.289 91 I C -0.975 175.229 176.117 0.146 0.000 1.010 91 I CA -0.915 60.486 61.300 0.169 0.000 1.098 91 I CB 2.264 40.442 38.000 0.297 0.000 1.266 91 I HN 0.556 nan 8.210 nan 0.000 0.434 92 D N 3.879 124.356 120.400 0.129 0.000 2.192 92 D HA 0.555 5.194 4.640 -0.002 0.000 0.246 92 D C -0.832 175.565 176.300 0.162 0.000 1.042 92 D CA -0.034 54.053 54.000 0.144 0.000 0.847 92 D CB 2.004 42.860 40.800 0.093 0.000 1.186 92 D HN 0.367 nan 8.370 nan 0.000 0.461 93 T N 1.705 116.383 114.554 0.207 0.000 2.879 93 T HA 0.388 4.737 4.350 -0.002 0.000 0.290 93 T C -1.121 173.655 174.700 0.127 0.000 0.993 93 T CA -0.894 61.320 62.100 0.190 0.000 0.975 93 T CB 1.318 70.354 68.868 0.280 0.000 0.981 93 T HN 0.143 nan 8.240 nan 0.000 0.439 94 D N 2.037 122.473 120.400 0.060 0.000 2.181 94 D HA 0.342 4.981 4.640 -0.002 0.000 0.248 94 D C -0.032 176.267 176.300 -0.001 0.000 1.020 94 D CA -0.169 53.834 54.000 0.005 0.000 0.891 94 D CB 1.059 41.852 40.800 -0.012 0.000 1.187 94 D HN 0.569 nan 8.370 nan 0.000 0.443 95 D N 0.954 121.330 120.400 -0.041 0.000 2.699 95 D HA -0.219 4.420 4.640 -0.002 0.000 0.239 95 D C -0.146 176.116 176.300 -0.064 0.000 1.136 95 D CA 0.436 54.400 54.000 -0.060 0.000 0.668 95 D CB -1.126 39.649 40.800 -0.041 0.000 1.060 95 D HN 0.377 nan 8.370 nan 0.000 0.429 96 I N -0.002 120.529 120.570 -0.064 0.000 2.337 96 I HA 0.106 4.275 4.170 -0.002 0.000 0.285 96 I C 0.095 176.013 176.117 -0.332 0.000 1.041 96 I CA -0.047 61.189 61.300 -0.108 0.000 1.199 96 I CB 0.535 38.589 38.000 0.089 0.000 1.370 96 I HN 0.077 nan 8.210 nan 0.000 0.470 97 S N 5.261 120.645 115.700 -0.527 0.000 3.559 97 S HA -0.201 4.268 4.470 -0.002 0.000 0.369 97 S C 1.134 175.436 174.600 -0.496 0.000 0.987 97 S CA 0.954 58.677 58.200 -0.795 0.000 1.187 97 S CB -1.560 60.856 63.200 -1.307 0.000 0.914 97 S HN 1.466 nan 8.310 nan 0.000 0.480 98 G N -1.250 107.338 108.800 -0.353 0.000 2.184 98 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.264 98 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.264 98 G C -0.094 174.447 174.900 -0.599 0.000 0.975 98 G CA 0.445 45.279 45.100 -0.445 0.000 0.642 98 G HN 0.672 nan 8.290 nan 0.000 0.536 99 F N -0.258 119.511 119.950 -0.302 0.000 2.538 99 F HA 0.760 5.287 4.527 -0.000 0.000 0.325 99 F C 0.625 176.137 175.800 -0.481 0.000 1.066 99 F CA -1.110 56.613 58.000 -0.462 0.000 0.946 99 F CB 1.577 40.102 39.000 -0.792 0.000 1.199 99 F HN 0.077 nan 8.300 nan 0.000 0.473 100 R N 1.848 122.186 120.500 -0.271 0.000 2.445 100 R HA 0.673 5.012 4.340 -0.002 0.000 0.308 100 R C -2.069 174.088 176.300 -0.238 0.000 0.961 100 R CA -0.362 55.631 56.100 -0.179 0.000 0.862 100 R CB 0.826 31.080 30.300 -0.077 0.000 1.144 100 R HN 0.546 nan 8.270 nan 0.000 0.447 101 F N 0.610 120.728 119.950 0.281 0.000 2.588 101 F HA 0.414 4.940 4.527 -0.000 0.000 0.314 101 F C -0.088 175.899 175.800 0.312 0.000 1.069 101 F CA -0.652 57.525 58.000 0.296 0.000 0.931 101 F CB 2.716 41.827 39.000 0.185 0.000 1.260 101 F HN 0.317 nan 8.300 nan 0.000 0.465 102 T N 1.621 116.474 114.554 0.499 0.000 2.779 102 T HA 0.452 4.801 4.350 -0.002 0.000 0.280 102 T C -1.302 173.416 174.700 0.030 0.000 0.987 102 T CA -0.732 61.497 62.100 0.215 0.000 0.966 102 T CB 1.089 70.052 68.868 0.158 0.000 0.933 102 T HN 0.277 nan 8.240 nan 0.000 0.442 103 D N 1.765 122.087 120.400 -0.130 0.000 2.350 103 D HA 0.514 5.153 4.640 -0.002 0.000 0.245 103 D C -0.866 175.116 176.300 -0.531 0.000 1.036 103 D CA -0.341 53.504 54.000 -0.260 0.000 0.848 103 D CB 1.412 42.113 40.800 -0.166 0.000 1.307 103 D HN 0.301 nan 8.370 nan 0.000 0.469 104 F N 1.219 121.054 119.950 -0.191 0.000 2.482 104 F HA 0.496 5.022 4.527 -0.002 0.000 0.331 104 F C -0.258 175.340 175.800 -0.337 0.000 1.115 104 F CA -0.807 57.122 58.000 -0.118 0.000 0.955 104 F CB 1.104 40.082 39.000 -0.036 0.000 1.136 104 F HN 0.101 nan 8.300 nan 0.000 0.452 105 F N 1.764 121.802 119.950 0.146 0.000 2.520 105 F HA 0.459 4.985 4.527 -0.002 0.000 0.322 105 F C -0.110 175.720 175.800 0.050 0.000 1.103 105 F CA -0.952 57.072 58.000 0.040 0.000 0.926 105 F CB 1.517 40.468 39.000 -0.081 0.000 1.154 105 F HN 0.293 nan 8.300 nan 0.000 0.453 106 N N 3.124 121.955 118.700 0.219 0.000 2.408 106 N HA 0.664 5.402 4.740 -0.002 0.000 0.280 106 N C -1.362 174.243 175.510 0.159 0.000 1.002 106 N CA -0.432 52.712 53.050 0.156 0.000 0.907 106 N CB 1.723 40.280 38.487 0.118 0.000 1.161 106 N HN 0.399 nan 8.380 nan 0.000 0.488 107 L N 1.810 123.126 121.223 0.155 0.000 2.370 107 L HA 0.632 4.971 4.340 -0.002 0.000 0.266 107 L C -0.504 176.564 176.870 0.329 0.000 1.002 107 L CA -0.516 54.448 54.840 0.207 0.000 0.818 107 L CB 1.894 44.048 42.059 0.158 0.000 1.325 107 L HN 0.239 nan 8.230 nan 0.000 0.418 108 L N 1.561 122.958 121.223 0.289 0.000 2.370 108 L HA 0.539 4.878 4.340 -0.002 0.000 0.266 108 L C -0.339 176.450 176.870 -0.135 0.000 1.002 108 L CA -0.753 54.170 54.840 0.138 0.000 0.818 108 L CB 2.224 44.307 42.059 0.041 0.000 1.325 108 L HN 0.504 nan 8.230 nan 0.000 0.418 109 K N 2.224 122.220 120.400 -0.673 0.000 2.250 109 K HA 0.442 4.761 4.320 -0.002 0.000 0.280 109 K C -1.344 174.962 176.600 -0.490 0.000 1.098 109 K CA -0.349 55.291 56.287 -1.079 0.000 0.916 109 K CB 0.745 32.233 32.500 -1.686 0.000 1.209 109 K HN 0.325 nan 8.250 nan 0.000 0.461 110 V N 4.928 124.654 119.914 -0.313 0.000 2.370 110 V HA 0.104 4.223 4.120 -0.002 0.000 0.283 110 V C 0.021 176.023 176.094 -0.152 0.000 1.023 110 V CA -0.601 61.595 62.300 -0.173 0.000 0.857 110 V CB 1.137 32.905 31.823 -0.092 0.000 0.985 110 V HN 0.934 nan 8.190 nan 0.000 0.443 111 E N 4.000 124.123 120.200 -0.128 0.000 2.199 111 E HA -0.306 4.043 4.350 -0.002 0.000 0.208 111 E C 1.283 177.814 176.600 -0.113 0.000 1.310 111 E CA 0.619 56.959 56.400 -0.100 0.000 0.709 111 E CB -1.129 28.533 29.700 -0.064 0.000 1.127 111 E HN 1.436 nan 8.360 nan 0.000 0.354 112 G N -0.300 108.400 108.800 -0.166 0.000 2.179 112 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 112 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 112 G C 0.039 174.824 174.900 -0.192 0.000 0.977 112 G CA 0.774 45.773 45.100 -0.168 0.000 0.641 112 G HN 0.158 nan 8.290 nan 0.000 0.533 113 K N -0.559 119.712 120.400 -0.214 0.000 2.443 113 K HA 0.398 4.716 4.320 -0.002 0.000 0.252 113 K C -0.555 175.929 176.600 -0.194 0.000 0.933 113 K CA -0.980 55.220 56.287 -0.145 0.000 0.792 113 K CB 1.223 33.692 32.500 -0.051 0.000 1.185 113 K HN 0.189 nan 8.250 nan 0.000 0.425 114 W N 1.268 122.534 121.300 -0.057 0.000 2.210 114 W HA 0.198 4.857 4.660 -0.002 0.000 0.330 114 W C 0.979 177.447 176.519 -0.084 0.000 1.334 114 W CA 0.526 57.827 57.345 -0.075 0.000 1.227 114 W CB 0.843 30.241 29.460 -0.103 0.000 1.178 114 W HN 0.314 nan 8.180 nan 0.000 0.560 115 T N 2.261 116.918 114.554 0.172 0.000 2.933 115 T HA 0.441 4.790 4.350 -0.002 0.000 0.305 115 T C -1.181 173.551 174.700 0.054 0.000 1.092 115 T CA -0.724 61.413 62.100 0.061 0.000 1.008 115 T CB 0.756 69.651 68.868 0.046 0.000 1.102 115 T HN 0.089 nan 8.240 nan 0.000 0.469 116 V N 5.768 125.649 119.914 -0.056 0.000 2.488 116 V HA 0.226 4.344 4.120 -0.002 0.000 0.277 116 V C 1.587 177.767 176.094 0.144 0.000 1.046 116 V CA 0.165 62.459 62.300 -0.010 0.000 0.986 116 V CB 1.113 32.776 31.823 -0.266 0.000 0.989 116 V HN 0.841 nan 8.190 nan 0.000 0.475 117 V N 1.360 121.371 119.914 0.160 0.000 3.621 117 V HA 0.395 4.514 4.120 -0.002 0.000 0.263 117 V C 0.645 176.838 176.094 0.164 0.000 1.272 117 V CA 0.715 63.109 62.300 0.158 0.000 1.080 117 V CB 0.756 32.647 31.823 0.113 0.000 0.816 117 V HN 0.726 nan 8.190 nan 0.000 0.451 118 S N 0.538 116.343 115.700 0.176 0.000 2.572 118 S HA 0.546 5.014 4.470 -0.002 0.000 0.274 118 S C -1.075 173.589 174.600 0.107 0.000 1.150 118 S CA -0.683 57.600 58.200 0.139 0.000 0.944 118 S CB 1.800 65.069 63.200 0.114 0.000 1.071 118 S HN 0.619 nan 8.310 nan 0.000 0.479 119 K N 5.279 125.696 120.400 0.029 0.000 2.270 119 K HA 0.743 5.062 4.320 -0.002 0.000 0.255 119 K C -0.642 175.897 176.600 -0.101 0.000 0.936 119 K CA -0.853 55.301 56.287 -0.222 0.000 0.809 119 K CB 1.011 33.340 32.500 -0.286 0.000 1.131 119 K HN 0.773 nan 8.250 nan 0.000 0.427 120 I N 0.529 121.033 120.570 -0.111 0.000 3.108 120 I HA 0.695 4.864 4.170 -0.002 0.000 0.312 120 I C -1.515 174.626 176.117 0.041 0.000 1.095 120 I CA -1.178 60.126 61.300 0.007 0.000 1.000 120 I CB 1.891 39.914 38.000 0.039 0.000 1.229 120 I HN 0.750 nan 8.210 nan 0.000 0.454 121 Y N 0.158 120.449 120.300 -0.015 0.000 2.581 121 Y HA 0.680 5.228 4.550 -0.003 0.000 0.337 121 Y C -1.527 174.450 175.900 0.129 0.000 1.108 121 Y CA -1.211 56.887 58.100 -0.004 0.000 1.033 121 Y CB 0.786 39.161 38.460 -0.142 0.000 1.318 121 Y HN 0.826 nan 8.280 nan 0.000 0.459 122 H N 0.508 119.671 119.070 0.154 0.000 2.489 122 H HA 0.635 5.189 4.556 -0.002 0.000 0.343 122 H C -1.281 174.187 175.328 0.234 0.000 1.086 122 H CA -0.525 55.572 56.048 0.080 0.000 1.198 122 H CB 1.902 31.631 29.762 -0.054 0.000 1.490 122 H HN 0.845 nan 8.280 nan 0.000 0.504 123 T N 5.933 120.281 114.554 -0.342 0.000 2.733 123 T HA 0.170 4.519 4.350 -0.002 0.000 0.294 123 T C -0.178 174.194 174.700 -0.546 0.000 0.956 123 T CA -0.615 61.387 62.100 -0.162 0.000 0.987 123 T CB -0.127 68.796 68.868 0.091 0.000 0.920 123 T HN 0.533 nan 8.240 nan 0.000 0.470 124 H N 4.144 123.081 119.070 -0.222 0.000 2.629 124 H HA 0.227 4.782 4.556 -0.002 0.000 0.357 124 H C -1.643 173.661 175.328 -0.040 0.000 1.121 124 H CA -1.404 54.600 56.048 -0.073 0.000 1.406 124 H CB 0.778 30.556 29.762 0.028 0.000 1.456 124 H HN 0.461 nan 8.280 nan 0.000 0.579 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.148 63.100 0.080 0.000 0.800 125 P CB 0.000 31.754 31.700 0.090 0.000 0.726