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_G DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS 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 0.000 175.533 175.510 0.038 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.502 38.487 0.025 0.000 1.341 4 T N -1.145 113.438 114.554 0.048 0.000 2.899 4 T HA 0.634 4.984 4.350 -0.000 0.000 0.295 4 T C 0.981 175.726 174.700 0.075 0.000 1.033 4 T CA 0.468 62.604 62.100 0.061 0.000 1.084 4 T CB 0.932 69.846 68.868 0.077 0.000 0.979 4 T HN 1.184 nan 8.240 nan 0.000 0.532 5 T N -0.005 114.595 114.554 0.077 0.000 2.902 5 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 5 T C 0.860 175.632 174.700 0.120 0.000 0.992 5 T CA -0.808 61.351 62.100 0.100 0.000 1.015 5 T CB 0.619 69.540 68.868 0.088 0.000 1.044 5 T HN 0.640 nan 8.240 nan 0.000 0.520 6 Y N 1.620 121.956 120.300 0.061 0.000 2.114 6 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 6 Y C 2.171 178.125 175.900 0.090 0.000 1.165 6 Y CA 1.876 60.017 58.100 0.067 0.000 1.148 6 Y CB -0.813 37.668 38.460 0.035 0.000 0.972 6 Y HN 0.452 nan 8.280 nan 0.000 0.504 7 V N 0.559 120.599 119.914 0.209 0.000 2.343 7 V HA -0.342 3.777 4.120 -0.000 0.000 0.247 7 V C 2.273 178.433 176.094 0.109 0.000 1.051 7 V CA 2.258 64.654 62.300 0.161 0.000 1.036 7 V CB -0.770 31.126 31.823 0.122 0.000 0.654 7 V HN 0.456 nan 8.190 nan 0.000 0.451 8 Q N -0.488 119.355 119.800 0.072 0.000 2.077 8 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 8 Q C 2.375 178.432 176.000 0.095 0.000 0.989 8 Q CA 1.835 57.681 55.803 0.071 0.000 0.853 8 Q CB -0.175 28.598 28.738 0.059 0.000 0.907 8 Q HN 0.627 nan 8.270 nan 0.000 0.418 9 E N -0.235 119.982 120.200 0.027 0.000 2.107 9 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 9 E C 1.747 178.214 176.600 -0.221 0.000 0.982 9 E CA 0.709 57.108 56.400 -0.001 0.000 0.809 9 E CB -0.333 29.381 29.700 0.024 0.000 0.756 9 E HN 0.430 nan 8.360 nan 0.000 0.459 10 Y N 1.972 122.024 120.300 -0.414 0.000 2.081 10 Y HA -0.320 4.229 4.550 -0.000 0.000 0.280 10 Y C 2.550 178.343 175.900 -0.179 0.000 1.163 10 Y CA 2.283 60.155 58.100 -0.380 0.000 1.135 10 Y CB -0.434 37.840 38.460 -0.310 0.000 0.970 10 Y HN 0.213 nan 8.280 nan 0.000 0.498 11 H N -0.124 118.933 119.070 -0.022 0.000 2.289 11 H HA -0.255 4.300 4.556 -0.000 0.000 0.296 11 H C 2.193 177.441 175.328 -0.134 0.000 1.091 11 H CA 1.799 57.824 56.048 -0.038 0.000 1.274 11 H CB -0.358 29.429 29.762 0.042 0.000 1.364 11 H HN 0.519 nan 8.280 nan 0.000 0.490 12 A N 1.116 123.929 122.820 -0.012 0.000 1.883 12 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 12 A C 2.777 180.252 177.584 -0.180 0.000 1.186 12 A CA 1.823 53.852 52.037 -0.013 0.000 0.624 12 A CB -0.852 18.271 19.000 0.206 0.000 0.822 12 A HN 0.486 nan 8.150 nan 0.000 0.444 13 I N -0.638 119.683 120.570 -0.414 0.000 2.252 13 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 13 I C 2.288 178.121 176.117 -0.473 0.000 1.102 13 I CA 0.892 61.865 61.300 -0.545 0.000 1.385 13 I CB -0.308 37.197 38.000 -0.826 0.000 1.064 13 I HN 0.142 nan 8.210 nan 0.000 0.414 14 V N 0.797 120.385 119.914 -0.543 0.000 2.407 14 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 14 V C 2.464 178.361 176.094 -0.328 0.000 1.055 14 V CA 2.033 64.054 62.300 -0.466 0.000 1.049 14 V CB -0.587 30.927 31.823 -0.516 0.000 0.662 14 V HN 0.444 nan 8.190 nan 0.000 0.455 15 E N -0.039 119.966 120.200 -0.326 0.000 2.085 15 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 15 E C 2.121 178.618 176.600 -0.171 0.000 0.994 15 E CA 1.796 58.055 56.400 -0.235 0.000 0.801 15 E CB -0.093 29.476 29.700 -0.218 0.000 0.743 15 E HN 0.420 nan 8.360 nan 0.000 0.453 16 V N 0.758 120.564 119.914 -0.180 0.000 2.270 16 V HA -0.255 3.864 4.120 -0.000 0.000 0.245 16 V C 2.384 178.353 176.094 -0.208 0.000 1.043 16 V CA 1.660 63.861 62.300 -0.165 0.000 1.014 16 V CB -0.488 31.242 31.823 -0.155 0.000 0.645 16 V HN 0.345 nan 8.190 nan 0.000 0.447 17 L N 0.002 121.053 121.223 -0.288 0.000 2.131 17 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 17 L C 2.536 179.332 176.870 -0.124 0.000 1.092 17 L CA 1.447 56.103 54.840 -0.307 0.000 0.759 17 L CB -0.633 41.172 42.059 -0.423 0.000 0.903 17 L HN 0.311 nan 8.230 nan 0.000 0.435 18 S N -0.314 115.311 115.700 -0.126 0.000 2.423 18 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 18 S C 1.889 176.466 174.600 -0.038 0.000 1.014 18 S CA 1.028 59.185 58.200 -0.071 0.000 0.965 18 S CB -0.045 63.100 63.200 -0.091 0.000 0.785 18 S HN 0.400 nan 8.310 nan 0.000 0.495 19 K N 0.205 120.582 120.400 -0.037 0.000 2.057 19 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 19 K C 1.963 178.586 176.600 0.038 0.000 1.050 19 K CA 1.261 57.543 56.287 -0.009 0.000 0.935 19 K CB -0.306 32.188 32.500 -0.011 0.000 0.715 19 K HN 0.413 nan 8.250 nan 0.000 0.439 20 Y N 2.576 122.847 120.300 -0.048 0.000 2.128 20 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 20 Y C 1.761 177.693 175.900 0.055 0.000 1.154 20 Y CA 1.597 59.721 58.100 0.041 0.000 1.149 20 Y CB -0.237 38.205 38.460 -0.030 0.000 0.976 20 Y HN 0.065 nan 8.280 nan 0.000 0.505 21 N N 0.575 119.240 118.700 -0.058 0.000 2.120 21 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 21 N C 1.920 177.365 175.510 -0.108 0.000 1.024 21 N CA 1.661 54.648 53.050 -0.106 0.000 0.852 21 N CB -0.561 37.939 38.487 0.022 0.000 1.003 21 N HN 0.645 nan 8.380 nan 0.000 0.424 22 E N 0.280 120.441 120.200 -0.064 0.000 2.072 22 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 22 E C 1.921 178.488 176.600 -0.055 0.000 0.985 22 E CA 1.150 57.524 56.400 -0.043 0.000 0.801 22 E CB -0.247 29.435 29.700 -0.029 0.000 0.750 22 E HN 0.349 nan 8.360 nan 0.000 0.452 23 G N 0.281 109.034 108.800 -0.078 0.000 2.422 23 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 23 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 23 G C 1.512 176.352 174.900 -0.099 0.000 1.146 23 G CA 0.730 45.784 45.100 -0.077 0.000 0.769 23 G HN 0.423 nan 8.290 nan 0.000 0.547 24 G N 0.539 109.228 108.800 -0.184 0.000 2.421 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 24 G C 1.695 176.623 174.900 0.046 0.000 1.171 24 G CA 1.271 46.296 45.100 -0.124 0.000 0.775 24 G HN 0.527 nan 8.290 nan 0.000 0.543 25 K N 0.432 120.842 120.400 0.017 0.000 2.097 25 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 25 K C 2.201 178.836 176.600 0.058 0.000 1.050 25 K CA 1.031 57.350 56.287 0.054 0.000 0.938 25 K CB -0.087 32.429 32.500 0.027 0.000 0.718 25 K HN 0.193 nan 8.250 nan 0.000 0.442 26 K N -0.158 120.261 120.400 0.032 0.000 2.426 26 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 26 K C 0.144 176.773 176.600 0.048 0.000 1.028 26 K CA 0.490 56.796 56.287 0.032 0.000 1.047 26 K CB 0.455 32.960 32.500 0.008 0.000 0.821 26 K HN 0.279 nan 8.250 nan 0.000 0.513 27 A N 2.777 125.638 122.820 0.068 0.000 2.610 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.299 27 A C -0.521 177.074 177.584 0.019 0.000 1.487 27 A CA 1.086 53.172 52.037 0.082 0.000 0.743 27 A CB -1.650 17.439 19.000 0.149 0.000 1.070 27 A HN 0.412 nan 8.150 nan 0.000 0.439 28 D N -0.444 119.944 120.400 -0.020 0.000 2.476 28 D HA 0.482 5.122 4.640 -0.000 0.000 0.251 28 D C 1.113 177.363 176.300 -0.083 0.000 1.291 28 D CA 0.344 54.318 54.000 -0.043 0.000 0.939 28 D CB 1.115 41.895 40.800 -0.033 0.000 1.221 28 D HN 0.539 nan 8.370 nan 0.000 0.567 29 S N 1.595 117.227 115.700 -0.114 0.000 2.447 29 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 29 S C 1.800 176.211 174.600 -0.316 0.000 1.006 29 S CA 1.618 59.692 58.200 -0.210 0.000 0.957 29 S CB -0.555 62.519 63.200 -0.211 0.000 0.773 29 S HN 0.530 nan 8.310 nan 0.000 0.507 30 T N 0.382 114.810 114.554 -0.210 0.000 2.915 30 T HA 0.157 4.506 4.350 -0.000 0.000 0.269 30 T C 1.110 175.725 174.700 -0.142 0.000 1.071 30 T CA 0.431 62.416 62.100 -0.191 0.000 1.132 30 T CB -0.850 67.948 68.868 -0.117 0.000 0.878 30 T HN 0.465 nan 8.240 nan 0.000 0.479 34 P HA 0.029 nan 4.420 nan 0.000 0.223 34 P C 0.638 177.982 177.300 0.072 0.000 1.144 34 P CA 1.798 64.936 63.100 0.063 0.000 0.783 34 P CB 0.062 31.771 31.700 0.015 0.000 0.771 35 A N -2.129 120.734 122.820 0.071 0.000 2.167 35 A HA 0.037 4.356 4.320 -0.000 0.000 0.214 35 A C 0.560 177.994 177.584 -0.250 0.000 1.151 35 A CA 0.642 52.590 52.037 -0.148 0.000 0.735 35 A CB -0.788 18.019 19.000 -0.321 0.000 0.802 35 A HN 0.096 nan 8.150 nan 0.000 0.467 36 F N -0.713 119.327 119.950 0.150 0.000 2.480 36 F HA 0.479 5.005 4.527 -0.000 0.000 0.329 36 F C 0.858 176.732 175.800 0.124 0.000 1.091 36 F CA -0.704 57.394 58.000 0.163 0.000 0.972 36 F CB 1.649 40.805 39.000 0.259 0.000 1.150 36 F HN -0.067 nan 8.300 nan 0.000 0.467 37 S N 0.814 116.683 115.700 0.283 0.000 2.572 37 S HA 0.035 4.505 4.470 -0.000 0.000 0.279 37 S C 1.440 176.148 174.600 0.180 0.000 1.341 37 S CA 0.011 58.319 58.200 0.180 0.000 1.043 37 S CB 0.659 63.938 63.200 0.131 0.000 0.887 37 S HN 0.833 nan 8.310 nan 0.000 0.516 38 S N 3.088 118.862 115.700 0.124 0.000 2.440 38 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 38 S C 1.180 175.817 174.600 0.061 0.000 1.010 38 S CA 0.843 59.098 58.200 0.091 0.000 0.972 38 S CB -0.295 62.944 63.200 0.066 0.000 0.774 38 S HN 0.790 nan 8.310 nan 0.000 0.501 39 Q N 0.857 120.697 119.800 0.066 0.000 2.319 39 Q HA 0.486 4.826 4.340 -0.000 0.000 0.202 39 Q C 0.683 176.714 176.000 0.052 0.000 0.896 39 Q CA 0.423 56.255 55.803 0.049 0.000 0.942 39 Q CB 0.038 28.806 28.738 0.050 0.000 1.083 39 Q HN 0.714 nan 8.270 nan 0.000 0.510 40 A N 1.720 124.585 122.820 0.074 0.000 2.445 40 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 40 A C 0.584 178.154 177.584 -0.023 0.000 1.075 40 A CA 0.179 52.271 52.037 0.092 0.000 0.777 40 A CB 0.203 19.344 19.000 0.236 0.000 1.013 40 A HN 0.249 nan 8.150 nan 0.000 0.493 41 T N -0.703 113.841 114.554 -0.017 0.000 2.930 41 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 41 T C -0.434 174.140 174.700 -0.210 0.000 1.052 41 T CA -0.555 61.457 62.100 -0.146 0.000 1.017 41 T CB 1.250 70.108 68.868 -0.016 0.000 1.137 41 T HN 0.931 nan 8.240 nan 0.000 0.511 42 I N 1.079 121.370 120.570 -0.465 0.000 2.533 42 I HA 0.740 4.910 4.170 -0.000 0.000 0.290 42 I C -2.064 173.652 176.117 -0.669 0.000 1.056 42 I CA -1.235 59.835 61.300 -0.384 0.000 1.057 42 I CB 1.254 39.052 38.000 -0.336 0.000 1.240 42 I HN 0.705 nan 8.210 nan 0.000 0.423 43 F N 4.926 124.871 119.950 -0.008 0.000 2.591 43 F HA 0.839 5.366 4.527 -0.000 0.000 0.309 43 F C 0.355 176.007 175.800 -0.246 0.000 1.098 43 F CA -0.443 57.520 58.000 -0.062 0.000 0.937 43 F CB 2.222 41.173 39.000 -0.081 0.000 1.250 43 F HN 0.505 nan 8.300 nan 0.000 0.447 44 G N 0.565 109.251 108.800 -0.191 0.000 2.975 44 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 44 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 44 G C -2.106 172.668 174.900 -0.209 0.000 1.334 44 G CA -0.815 43.892 45.100 -0.654 0.000 0.843 44 G HN 0.438 nan 8.290 nan 0.000 0.548 45 V N 1.732 121.531 119.914 -0.192 0.000 2.459 45 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 45 V C -0.252 175.847 176.094 0.009 0.000 1.029 45 V CA -0.634 61.638 62.300 -0.047 0.000 0.874 45 V CB 1.320 33.127 31.823 -0.027 0.000 0.985 45 V HN 0.967 nan 8.190 nan 0.000 0.438 46 D N 3.692 124.115 120.400 0.038 0.000 2.440 46 D HA 0.074 4.714 4.640 -0.000 0.000 0.269 46 D C 1.131 177.462 176.300 0.053 0.000 1.249 46 D CA -0.294 53.743 54.000 0.061 0.000 1.055 46 D CB 0.977 41.814 40.800 0.062 0.000 1.104 46 D HN 0.168 nan 8.370 nan 0.000 0.561 47 V N -0.332 119.616 119.914 0.057 0.000 2.809 47 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 47 V C 0.589 176.707 176.094 0.040 0.000 1.080 47 V CA 1.588 63.919 62.300 0.051 0.000 1.102 47 V CB -0.611 31.245 31.823 0.055 0.000 0.705 47 V HN 0.420 nan 8.190 nan 0.000 0.475 48 D N 0.944 121.365 120.400 0.035 0.000 2.325 48 D HA 0.065 4.705 4.640 -0.000 0.000 0.234 48 D C 0.524 176.837 176.300 0.022 0.000 1.122 48 D CA 0.162 54.178 54.000 0.027 0.000 0.850 48 D CB -0.216 40.598 40.800 0.024 0.000 0.921 48 D HN 0.515 nan 8.370 nan 0.000 0.513 49 N N 0.786 119.500 118.700 0.024 0.000 2.782 49 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 49 N C -0.224 175.290 175.510 0.007 0.000 1.101 49 N CA 0.828 53.887 53.050 0.016 0.000 0.764 49 N CB -1.037 37.457 38.487 0.012 0.000 1.122 49 N HN 0.408 nan 8.380 nan 0.000 0.561 50 K N 0.464 120.873 120.400 0.014 0.000 2.123 50 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 50 K C 0.237 176.846 176.600 0.016 0.000 0.960 50 K CA -0.915 55.379 56.287 0.011 0.000 0.872 50 K CB 1.475 33.986 32.500 0.018 0.000 1.079 50 K HN -0.035 nan 8.250 nan 0.000 0.440 51 L N 1.810 123.038 121.223 0.007 0.000 2.499 51 L HA 0.071 4.411 4.340 -0.000 0.000 0.273 51 L C -0.143 176.786 176.870 0.099 0.000 1.195 51 L CA 1.262 56.118 54.840 0.028 0.000 0.882 51 L CB 0.689 42.724 42.059 -0.039 0.000 1.133 51 L HN 0.599 nan 8.230 nan 0.000 0.483 52 T N 3.879 118.527 114.554 0.158 0.000 2.921 52 T HA 0.823 5.173 4.350 -0.000 0.000 0.297 52 T C -0.292 174.519 174.700 0.185 0.000 1.013 52 T CA 0.206 62.399 62.100 0.155 0.000 0.990 52 T CB 0.887 69.814 68.868 0.099 0.000 1.023 52 T HN 1.146 nan 8.240 nan 0.000 0.447 53 G N 1.998 110.831 108.800 0.054 0.000 2.334 53 G HA2 0.558 4.518 3.960 -0.000 0.000 0.249 53 G HA3 0.558 4.518 3.960 -0.000 0.000 0.249 53 G C -0.063 174.583 174.900 -0.424 0.000 1.327 53 G CA 0.137 45.052 45.100 -0.309 0.000 0.979 53 G HN 1.844 nan 8.290 nan 0.000 0.471 54 G N -1.081 107.181 108.800 -0.896 0.000 2.347 54 G HA2 0.533 4.493 3.960 -0.000 0.000 0.224 54 G HA3 0.533 4.493 3.960 -0.000 0.000 0.224 54 G C -3.297 171.336 174.900 -0.444 0.000 1.318 54 G CA 0.344 45.154 45.100 -0.484 0.000 1.016 54 G HN 0.929 nan 8.290 nan 0.000 0.469 55 P HA 0.248 nan 4.420 nan 0.000 0.265 55 P C 0.969 178.057 177.300 -0.353 0.000 1.187 55 P CA -0.208 62.754 63.100 -0.230 0.000 0.766 55 P CB 0.631 32.242 31.700 -0.147 0.000 0.820 56 I N 2.709 123.028 120.570 -0.417 0.000 2.567 56 I HA -0.250 3.920 4.170 -0.000 0.000 0.257 56 I C 2.083 177.603 176.117 -0.996 0.000 1.184 56 I CA 1.540 62.397 61.300 -0.738 0.000 1.451 56 I CB -0.594 36.912 38.000 -0.824 0.000 1.089 56 I HN 0.326 nan 8.210 nan 0.000 0.441 57 Q N 0.705 120.157 119.800 -0.579 0.000 2.217 57 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 57 Q C 2.215 178.022 176.000 -0.322 0.000 0.988 57 Q CA 2.151 57.750 55.803 -0.340 0.000 0.878 57 Q CB -1.011 27.661 28.738 -0.109 0.000 0.909 57 Q HN 0.547 nan 8.270 nan 0.000 0.424 58 G N 0.289 108.884 108.800 -0.342 0.000 2.422 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G C 1.306 176.019 174.900 -0.312 0.000 1.146 58 G CA 0.899 45.837 45.100 -0.271 0.000 0.769 58 G HN 0.432 nan 8.290 nan 0.000 0.547 59 L N -0.189 120.749 121.223 -0.475 0.000 2.017 59 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 59 L C 2.512 179.195 176.870 -0.311 0.000 1.073 59 L CA 1.573 56.133 54.840 -0.467 0.000 0.745 59 L CB -0.700 40.997 42.059 -0.602 0.000 0.894 59 L HN 0.159 nan 8.230 nan 0.000 0.432 60 F N 0.388 120.169 119.950 -0.282 0.000 2.126 60 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 60 F C 2.360 178.045 175.800 -0.192 0.000 1.096 60 F CA 1.192 59.055 58.000 -0.229 0.000 1.255 60 F CB -1.457 37.433 39.000 -0.184 0.000 0.997 60 F HN 0.207 nan 8.300 nan 0.000 0.479 61 D N 0.090 120.490 120.400 0.000 0.000 2.117 61 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 61 D C 2.589 178.847 176.300 -0.071 0.000 0.987 61 D CA 1.069 55.049 54.000 -0.034 0.000 0.829 61 D CB -0.648 40.124 40.800 -0.045 0.000 0.961 61 D HN 0.092 nan 8.370 nan 0.000 0.460 62 V N 1.445 121.280 119.914 -0.131 0.000 2.295 62 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 62 V C 2.428 178.382 176.094 -0.234 0.000 1.049 62 V CA 0.961 63.169 62.300 -0.154 0.000 1.024 62 V CB -0.261 31.428 31.823 -0.223 0.000 0.648 62 V HN 0.184 nan 8.190 nan 0.000 0.447 63 I N 0.317 120.667 120.570 -0.367 0.000 2.208 63 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 63 I C 2.202 178.251 176.117 -0.114 0.000 1.097 63 I CA 1.792 62.852 61.300 -0.400 0.000 1.363 63 I CB -1.178 36.639 38.000 -0.305 0.000 1.051 63 I HN 0.369 nan 8.210 nan 0.000 0.413 64 D N 0.298 120.656 120.400 -0.070 0.000 2.213 64 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 64 D C 1.788 178.083 176.300 -0.008 0.000 0.961 64 D CA 0.791 54.775 54.000 -0.026 0.000 0.853 64 D CB -0.071 40.715 40.800 -0.024 0.000 0.967 64 D HN 0.323 nan 8.370 nan 0.000 0.496 65 N N -0.504 118.191 118.700 -0.010 0.000 2.414 65 N HA 0.013 4.753 4.740 -0.000 0.000 0.177 65 N C 1.612 177.124 175.510 0.004 0.000 1.062 65 N CA 0.234 53.284 53.050 0.001 0.000 0.890 65 N CB 0.996 39.484 38.487 0.001 0.000 1.070 65 N HN 0.056 nan 8.380 nan 0.000 0.454 66 V N 0.017 119.952 119.914 0.035 0.000 3.013 66 V HA 0.223 4.343 4.120 -0.000 0.000 0.238 66 V C 0.332 176.441 176.094 0.025 0.000 1.161 66 V CA 0.156 62.495 62.300 0.066 0.000 1.170 66 V CB 0.058 31.997 31.823 0.194 0.000 0.917 66 V HN -0.072 nan 8.190 nan 0.000 0.478 67 F N 0.988 120.841 119.950 -0.160 0.000 2.490 67 F HA 0.355 4.882 4.527 -0.000 0.000 0.336 67 F C 0.762 176.379 175.800 -0.304 0.000 1.178 67 F CA -0.425 57.488 58.000 -0.145 0.000 1.301 67 F CB -0.015 38.975 39.000 -0.016 0.000 1.175 67 F HN 0.145 nan 8.300 nan 0.000 0.593 68 H N 0.719 119.871 119.070 0.137 0.000 2.569 68 H HA 0.308 4.864 4.556 -0.000 0.000 0.357 68 H C -2.285 173.089 175.328 0.076 0.000 1.153 68 H CA -2.191 53.899 56.048 0.070 0.000 1.193 68 H CB 1.405 31.169 29.762 0.003 0.000 1.602 68 H HN 0.145 nan 8.280 nan 0.000 0.523 69 P HA -0.017 nan 4.420 nan 0.000 0.264 69 P C -0.446 176.909 177.300 0.092 0.000 1.183 69 P CA 0.360 63.529 63.100 0.116 0.000 0.763 69 P CB 0.537 32.285 31.700 0.081 0.000 0.807 70 S N 4.839 120.585 115.700 0.076 0.000 2.252 70 S HA 0.228 4.698 4.470 -0.000 0.000 0.187 70 S C -1.496 173.127 174.600 0.038 0.000 1.587 70 S CA -0.939 57.293 58.200 0.053 0.000 1.215 70 S CB 0.717 63.956 63.200 0.066 0.000 1.085 70 S HN 0.430 nan 8.310 nan 0.000 0.466 71 P HA -0.139 nan 4.420 nan 0.000 0.217 71 P C 0.770 178.079 177.300 0.015 0.000 1.148 71 P CA 1.290 64.400 63.100 0.017 0.000 0.828 71 P CB 0.271 31.976 31.700 0.009 0.000 0.783 72 E N -0.478 119.728 120.200 0.011 0.000 2.489 72 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 72 E C 0.944 177.555 176.600 0.018 0.000 1.057 72 E CA -0.191 56.214 56.400 0.009 0.000 0.866 72 E CB -0.534 29.165 29.700 -0.002 0.000 0.916 72 E HN 0.187 nan 8.360 nan 0.000 0.500 73 A N 1.781 124.619 122.820 0.030 0.000 2.540 73 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 73 A C 0.224 177.835 177.584 0.045 0.000 1.061 73 A CA 0.406 52.472 52.037 0.048 0.000 0.758 73 A CB 0.189 19.232 19.000 0.071 0.000 0.991 73 A HN -0.055 nan 8.150 nan 0.000 0.502 74 K N 1.202 121.632 120.400 0.051 0.000 2.471 74 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 74 K C -0.755 175.884 176.600 0.064 0.000 0.938 74 K CA -0.331 55.984 56.287 0.047 0.000 0.796 74 K CB 2.346 34.866 32.500 0.032 0.000 1.161 74 K HN 0.809 nan 8.250 nan 0.000 0.425 75 A N 1.650 124.510 122.820 0.067 0.000 2.355 75 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 75 A C -1.196 176.430 177.584 0.072 0.000 1.117 75 A CA -0.696 51.394 52.037 0.088 0.000 0.785 75 A CB 1.568 20.628 19.000 0.100 0.000 1.254 75 A HN 0.698 nan 8.150 nan 0.000 0.453 76 A N 1.849 124.717 122.820 0.080 0.000 2.353 76 A HA 0.637 4.957 4.320 -0.000 0.000 0.299 76 A C -0.609 177.021 177.584 0.077 0.000 1.089 76 A CA -0.393 51.686 52.037 0.070 0.000 0.736 76 A CB 0.396 19.433 19.000 0.062 0.000 1.195 76 A HN 0.721 nan 8.150 nan 0.000 0.447 77 I N 3.471 124.080 120.570 0.065 0.000 2.293 77 I HA 0.118 4.288 4.170 -0.000 0.000 0.299 77 I C 1.551 177.723 176.117 0.091 0.000 1.153 77 I CA -0.082 61.253 61.300 0.057 0.000 1.302 77 I CB 0.873 38.872 38.000 -0.002 0.000 1.460 77 I HN 0.810 nan 8.210 nan 0.000 0.552 78 A N 6.558 129.434 122.820 0.092 0.000 1.969 78 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 78 A C 1.279 178.935 177.584 0.121 0.000 1.169 78 A CA 1.113 53.210 52.037 0.100 0.000 0.635 78 A CB 0.075 19.131 19.000 0.094 0.000 0.810 78 A HN 0.724 nan 8.150 nan 0.000 0.445 79 R N -1.041 119.541 120.500 0.137 0.000 2.579 79 R HA 0.539 4.878 4.340 -0.000 0.000 0.260 79 R C -2.387 174.006 176.300 0.154 0.000 1.103 79 R CA -0.539 55.655 56.100 0.157 0.000 0.942 79 R CB 0.847 31.241 30.300 0.157 0.000 1.251 79 R HN 0.191 nan 8.270 nan 0.000 0.450 80 I N 3.159 123.846 120.570 0.195 0.000 2.439 80 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 80 I C -1.030 175.209 176.117 0.203 0.000 1.021 80 I CA -0.911 60.469 61.300 0.134 0.000 1.091 80 I CB 2.099 40.122 38.000 0.039 0.000 1.242 80 I HN 0.471 nan 8.210 nan 0.000 0.439 81 D N 7.070 127.548 120.400 0.130 0.000 2.198 81 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 81 D C -0.558 175.802 176.300 0.099 0.000 1.079 81 D CA 0.103 54.194 54.000 0.152 0.000 0.854 81 D CB 1.794 42.657 40.800 0.105 0.000 1.148 81 D HN 0.296 nan 8.370 nan 0.000 0.456 82 I N 2.168 122.838 120.570 0.166 0.000 2.468 82 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 82 I C -0.947 175.266 176.117 0.160 0.000 1.039 82 I CA -0.907 60.438 61.300 0.075 0.000 1.074 82 I CB 2.073 40.019 38.000 -0.089 0.000 1.228 82 I HN -0.064 nan 8.210 nan 0.000 0.436 83 V N 5.711 125.721 119.914 0.159 0.000 2.398 83 V HA 0.623 4.743 4.120 -0.000 0.000 0.282 83 V C 0.842 177.040 176.094 0.174 0.000 1.014 83 V CA 0.089 62.481 62.300 0.152 0.000 0.838 83 V CB 0.697 32.588 31.823 0.114 0.000 1.018 83 V HN 1.126 nan 8.190 nan 0.000 0.432 84 G N 5.250 114.152 108.800 0.171 0.000 2.646 84 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.324 84 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.324 84 G C 1.094 176.109 174.900 0.192 0.000 1.195 84 G CA 1.266 46.453 45.100 0.147 0.000 0.976 84 G HN 1.309 nan 8.290 nan 0.000 0.546 85 T N -0.730 113.884 114.554 0.099 0.000 3.107 85 T HA 0.666 5.016 4.350 -0.000 0.000 0.249 85 T C 0.719 175.491 174.700 0.121 0.000 1.096 85 T CA 1.475 63.554 62.100 -0.035 0.000 1.012 85 T CB 0.233 69.045 68.868 -0.093 0.000 0.977 85 T HN 1.914 nan 8.240 nan 0.000 0.527 86 A N 0.516 123.524 122.820 0.313 0.000 2.355 86 A HA 0.955 5.275 4.320 -0.000 0.000 0.324 86 A C -0.348 177.439 177.584 0.337 0.000 1.117 86 A CA -0.654 51.583 52.037 0.334 0.000 0.785 86 A CB 1.537 20.641 19.000 0.174 0.000 1.254 86 A HN 0.883 nan 8.150 nan 0.000 0.453 87 A N 0.549 123.508 122.820 0.231 0.000 2.594 87 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 87 A C -0.495 177.112 177.584 0.037 0.000 1.071 87 A CA 0.142 52.185 52.037 0.009 0.000 0.685 87 A CB 1.237 19.996 19.000 -0.402 0.000 1.285 87 A HN 2.285 nan 8.150 nan 0.000 0.405 88 S N 0.268 115.987 115.700 0.030 0.000 2.571 88 S HA 0.871 5.341 4.470 -0.000 0.000 0.284 88 S C -0.505 174.157 174.600 0.103 0.000 1.128 88 S CA 0.034 58.288 58.200 0.090 0.000 0.970 88 S CB 1.541 64.801 63.200 0.101 0.000 1.039 88 S HN 2.309 nan 8.310 nan 0.000 0.485 89 A N 2.636 125.555 122.820 0.166 0.000 2.401 89 A HA 0.881 5.201 4.320 -0.000 0.000 0.310 89 A C -0.442 177.338 177.584 0.327 0.000 1.075 89 A CA -1.004 51.128 52.037 0.158 0.000 0.746 89 A CB 1.584 20.572 19.000 -0.020 0.000 1.277 89 A HN 0.957 nan 8.150 nan 0.000 0.425 90 R N 1.780 122.425 120.500 0.243 0.000 2.494 90 R HA 0.723 5.063 4.340 -0.000 0.000 0.305 90 R C -1.700 174.668 176.300 0.113 0.000 0.959 90 R CA -0.444 55.745 56.100 0.147 0.000 0.864 90 R CB 0.834 31.216 30.300 0.137 0.000 1.159 90 R HN 0.689 nan 8.270 nan 0.000 0.446 91 I N 3.290 123.937 120.570 0.128 0.000 2.466 91 I HA 0.281 4.450 4.170 -0.000 0.000 0.289 91 I C -1.045 175.152 176.117 0.134 0.000 1.026 91 I CA -0.969 60.429 61.300 0.163 0.000 1.078 91 I CB 2.339 40.510 38.000 0.285 0.000 1.249 91 I HN 0.572 nan 8.210 nan 0.000 0.429 92 D N 3.824 124.296 120.400 0.119 0.000 2.168 92 D HA 0.565 5.205 4.640 -0.000 0.000 0.246 92 D C -0.804 175.588 176.300 0.154 0.000 1.050 92 D CA 0.013 54.091 54.000 0.129 0.000 0.857 92 D CB 1.979 42.826 40.800 0.078 0.000 1.169 92 D HN 0.370 nan 8.370 nan 0.000 0.453 93 T N 1.664 116.336 114.554 0.197 0.000 2.928 93 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 93 T C -1.158 173.631 174.700 0.148 0.000 1.000 93 T CA -0.887 61.331 62.100 0.197 0.000 0.989 93 T CB 1.294 70.335 68.868 0.289 0.000 1.005 93 T HN 0.143 nan 8.240 nan 0.000 0.442 94 D N 1.983 122.434 120.400 0.085 0.000 2.181 94 D HA 0.355 4.995 4.640 -0.000 0.000 0.248 94 D C 0.032 176.359 176.300 0.043 0.000 1.020 94 D CA -0.197 53.824 54.000 0.035 0.000 0.891 94 D CB 1.012 41.816 40.800 0.007 0.000 1.187 94 D HN 0.549 nan 8.370 nan 0.000 0.443 95 D N 0.821 121.227 120.400 0.010 0.000 2.723 95 D HA -0.222 4.418 4.640 -0.000 0.000 0.236 95 D C -0.119 176.198 176.300 0.027 0.000 1.138 95 D CA 0.473 54.470 54.000 -0.006 0.000 0.676 95 D CB -1.118 39.676 40.800 -0.010 0.000 1.069 95 D HN 0.383 nan 8.370 nan 0.000 0.430 96 I N -0.168 120.450 120.570 0.079 0.000 2.306 96 I HA 0.149 4.318 4.170 -0.000 0.000 0.288 96 I C 0.656 176.796 176.117 0.038 0.000 1.036 96 I CA 0.014 61.396 61.300 0.137 0.000 1.221 96 I CB 0.874 39.057 38.000 0.304 0.000 1.385 96 I HN 0.063 nan 8.210 nan 0.000 0.472 97 S N 5.083 120.738 115.700 -0.076 0.000 3.521 97 S HA -0.206 4.264 4.470 -0.000 0.000 0.362 97 S C 1.103 175.473 174.600 -0.382 0.000 1.044 97 S CA 1.180 59.241 58.200 -0.233 0.000 1.091 97 S CB -1.372 61.463 63.200 -0.608 0.000 0.908 97 S HN 1.633 nan 8.310 nan 0.000 0.473 98 G N -1.573 107.038 108.800 -0.315 0.000 2.176 98 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 98 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 98 G C -0.073 174.499 174.900 -0.546 0.000 0.979 98 G CA 0.256 45.084 45.100 -0.453 0.000 0.641 98 G HN 0.707 nan 8.290 nan 0.000 0.530 99 F N 0.049 119.850 119.950 -0.249 0.000 2.523 99 F HA 0.786 5.313 4.527 -0.000 0.000 0.329 99 F C 0.640 176.201 175.800 -0.399 0.000 1.061 99 F CA -1.127 56.620 58.000 -0.420 0.000 0.967 99 F CB 1.598 40.165 39.000 -0.723 0.000 1.218 99 F HN 0.090 nan 8.300 nan 0.000 0.480 100 R N 1.950 122.308 120.500 -0.235 0.000 2.494 100 R HA 0.667 5.007 4.340 -0.000 0.000 0.305 100 R C -2.117 174.046 176.300 -0.228 0.000 0.959 100 R CA -0.330 55.679 56.100 -0.152 0.000 0.864 100 R CB 0.828 31.077 30.300 -0.086 0.000 1.159 100 R HN 0.547 nan 8.270 nan 0.000 0.446 101 F N 0.612 120.713 119.950 0.252 0.000 2.588 101 F HA 0.439 4.966 4.527 -0.000 0.000 0.314 101 F C -0.103 175.871 175.800 0.289 0.000 1.069 101 F CA -0.684 57.489 58.000 0.289 0.000 0.931 101 F CB 2.775 41.883 39.000 0.178 0.000 1.260 101 F HN 0.305 nan 8.300 nan 0.000 0.465 102 T N 1.439 116.298 114.554 0.509 0.000 2.792 102 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 102 T C -1.369 173.352 174.700 0.035 0.000 0.990 102 T CA -0.759 61.469 62.100 0.214 0.000 0.960 102 T CB 1.112 70.089 68.868 0.181 0.000 0.939 102 T HN 0.297 nan 8.240 nan 0.000 0.439 103 D N 1.907 122.228 120.400 -0.132 0.000 2.362 103 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 103 D C -0.852 175.136 176.300 -0.519 0.000 1.050 103 D CA -0.294 53.543 54.000 -0.272 0.000 0.839 103 D CB 1.574 42.238 40.800 -0.227 0.000 1.283 103 D HN 0.302 nan 8.370 nan 0.000 0.477 104 F N 1.243 121.074 119.950 -0.199 0.000 2.495 104 F HA 0.495 5.022 4.527 -0.000 0.000 0.327 104 F C -0.212 175.406 175.800 -0.304 0.000 1.103 104 F CA -0.804 57.129 58.000 -0.112 0.000 0.949 104 F CB 1.165 40.149 39.000 -0.026 0.000 1.142 104 F HN 0.108 nan 8.300 nan 0.000 0.457 105 F N 1.589 121.631 119.950 0.153 0.000 2.520 105 F HA 0.446 4.972 4.527 -0.000 0.000 0.322 105 F C -0.141 175.692 175.800 0.055 0.000 1.103 105 F CA -0.985 57.041 58.000 0.044 0.000 0.926 105 F CB 1.493 40.443 39.000 -0.084 0.000 1.154 105 F HN 0.289 nan 8.300 nan 0.000 0.453 106 N N 3.146 121.987 118.700 0.234 0.000 2.408 106 N HA 0.654 5.394 4.740 -0.000 0.000 0.280 106 N C -1.337 174.275 175.510 0.169 0.000 1.002 106 N CA -0.400 52.752 53.050 0.169 0.000 0.907 106 N CB 1.580 40.144 38.487 0.129 0.000 1.161 106 N HN 0.406 nan 8.380 nan 0.000 0.488 107 L N 1.911 123.232 121.223 0.163 0.000 2.354 107 L HA 0.644 4.983 4.340 -0.000 0.000 0.269 107 L C -0.453 176.628 176.870 0.351 0.000 1.005 107 L CA -0.551 54.420 54.840 0.218 0.000 0.819 107 L CB 1.810 43.973 42.059 0.173 0.000 1.311 107 L HN 0.227 nan 8.230 nan 0.000 0.423 108 L N 1.373 122.780 121.223 0.307 0.000 2.370 108 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 108 L C -0.286 176.505 176.870 -0.131 0.000 1.002 108 L CA -0.755 54.179 54.840 0.156 0.000 0.818 108 L CB 2.223 44.312 42.059 0.050 0.000 1.325 108 L HN 0.508 nan 8.230 nan 0.000 0.418 109 K N 2.106 122.110 120.400 -0.660 0.000 2.206 109 K HA 0.402 4.722 4.320 -0.000 0.000 0.268 109 K C -1.278 175.040 176.600 -0.470 0.000 1.111 109 K CA -0.324 55.343 56.287 -1.033 0.000 0.955 109 K CB 0.518 32.048 32.500 -1.617 0.000 1.406 109 K HN 0.328 nan 8.250 nan 0.000 0.427 110 V N 4.825 124.562 119.914 -0.295 0.000 2.370 110 V HA 0.086 4.206 4.120 -0.000 0.000 0.279 110 V C 0.076 176.081 176.094 -0.147 0.000 1.029 110 V CA -0.529 61.672 62.300 -0.164 0.000 0.870 110 V CB 1.027 32.798 31.823 -0.086 0.000 0.984 110 V HN 0.922 nan 8.190 nan 0.000 0.451 111 E N 3.913 124.039 120.200 -0.124 0.000 2.269 111 E HA -0.297 4.053 4.350 -0.000 0.000 0.223 111 E C 1.223 177.755 176.600 -0.114 0.000 1.244 111 E CA 0.538 56.879 56.400 -0.098 0.000 0.713 111 E CB -1.338 28.324 29.700 -0.063 0.000 1.178 111 E HN 1.449 nan 8.360 nan 0.000 0.370 112 G N -0.328 108.372 108.800 -0.168 0.000 2.179 112 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 112 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 112 G C 0.046 174.829 174.900 -0.196 0.000 0.977 112 G CA 0.854 45.852 45.100 -0.170 0.000 0.641 112 G HN 0.219 nan 8.290 nan 0.000 0.533 113 K N -0.708 119.559 120.400 -0.222 0.000 2.443 113 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 113 K C -0.533 175.946 176.600 -0.201 0.000 0.933 113 K CA -0.676 55.515 56.287 -0.159 0.000 0.792 113 K CB 0.977 33.440 32.500 -0.061 0.000 1.185 113 K HN 0.228 nan 8.250 nan 0.000 0.425 114 W N 1.473 122.738 121.300 -0.059 0.000 2.216 114 W HA 0.335 4.995 4.660 -0.000 0.000 0.326 114 W C 0.638 177.105 176.519 -0.086 0.000 1.319 114 W CA 0.352 57.652 57.345 -0.075 0.000 1.213 114 W CB 1.178 30.574 29.460 -0.107 0.000 1.171 114 W HN 0.304 nan 8.180 nan 0.000 0.557 115 T N 2.204 116.859 114.554 0.169 0.000 2.933 115 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 115 T C -1.223 173.516 174.700 0.065 0.000 1.092 115 T CA -0.720 61.418 62.100 0.065 0.000 1.008 115 T CB 0.766 69.664 68.868 0.049 0.000 1.102 115 T HN 0.082 nan 8.240 nan 0.000 0.469 116 V N 5.815 125.704 119.914 -0.041 0.000 2.508 116 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 116 V C 1.594 177.780 176.094 0.152 0.000 1.041 116 V CA 0.225 62.524 62.300 -0.002 0.000 1.016 116 V CB 1.073 32.737 31.823 -0.265 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.564 121.577 119.914 0.165 0.000 3.621 117 V HA 0.404 4.523 4.120 -0.000 0.000 0.263 117 V C 0.632 176.827 176.094 0.167 0.000 1.272 117 V CA 0.699 63.096 62.300 0.162 0.000 1.080 117 V CB 0.741 32.635 31.823 0.118 0.000 0.816 117 V HN 0.719 nan 8.190 nan 0.000 0.451 118 S N 0.508 116.317 115.700 0.181 0.000 2.566 118 S HA 0.524 4.993 4.470 -0.000 0.000 0.273 118 S C -1.140 173.531 174.600 0.119 0.000 1.157 118 S CA -0.680 57.608 58.200 0.147 0.000 0.938 118 S CB 1.737 65.012 63.200 0.125 0.000 1.087 118 S HN 0.583 nan 8.310 nan 0.000 0.474 119 K N 5.407 125.834 120.400 0.044 0.000 2.345 119 K HA 0.700 5.020 4.320 -0.000 0.000 0.255 119 K C -0.722 175.829 176.600 -0.082 0.000 0.934 119 K CA -0.840 55.337 56.287 -0.183 0.000 0.801 119 K CB 0.996 33.349 32.500 -0.244 0.000 1.137 119 K HN 0.780 nan 8.250 nan 0.000 0.424 120 I N 0.797 121.313 120.570 -0.089 0.000 2.957 120 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 120 I C -1.436 174.711 176.117 0.050 0.000 1.063 120 I CA -1.155 60.158 61.300 0.021 0.000 1.033 120 I CB 1.807 39.841 38.000 0.057 0.000 1.230 120 I HN 0.702 nan 8.210 nan 0.000 0.447 121 Y N 0.496 120.799 120.300 0.003 0.000 2.571 121 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 121 Y C -1.442 174.549 175.900 0.151 0.000 1.076 121 Y CA -1.233 56.878 58.100 0.018 0.000 1.029 121 Y CB 0.849 39.251 38.460 -0.098 0.000 1.308 121 Y HN 0.816 nan 8.280 nan 0.000 0.461 122 H N 0.442 119.627 119.070 0.192 0.000 2.489 122 H HA 0.643 5.199 4.556 -0.000 0.000 0.343 122 H C -1.281 174.220 175.328 0.288 0.000 1.086 122 H CA -0.526 55.590 56.048 0.113 0.000 1.198 122 H CB 1.917 31.660 29.762 -0.031 0.000 1.490 122 H HN 0.854 nan 8.280 nan 0.000 0.504 123 T N 5.689 120.050 114.554 -0.321 0.000 2.744 123 T HA 0.184 4.534 4.350 -0.000 0.000 0.291 123 T C -0.144 174.192 174.700 -0.607 0.000 0.957 123 T CA -0.642 61.326 62.100 -0.220 0.000 1.002 123 T CB 0.021 68.878 68.868 -0.018 0.000 0.919 123 T HN 0.539 nan 8.240 nan 0.000 0.468 124 H N 3.741 122.654 119.070 -0.262 0.000 2.615 124 H HA 0.220 4.776 4.556 -0.000 0.000 0.363 124 H C -1.859 173.434 175.328 -0.058 0.000 1.148 124 H CA -1.494 54.503 56.048 -0.086 0.000 1.401 124 H CB 0.673 30.448 29.762 0.021 0.000 1.461 124 H HN 0.417 nan 8.280 nan 0.000 0.588 125 P HA 0.110 nan 4.420 nan 0.000 0.272 125 P C -0.167 177.160 177.300 0.045 0.000 1.230 125 P CA -0.270 62.870 63.100 0.066 0.000 0.788 125 P CB 0.618 32.363 31.700 0.075 0.000 0.949 126 S N 0.000 115.708 115.700 0.014 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 126 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517