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_L 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 0.000 175.534 175.510 0.040 0.000 1.280 3 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 T N 1.427 116.014 114.554 0.055 0.000 2.876 4 T HA 0.622 4.973 4.350 0.001 0.000 0.289 4 T C 0.093 174.845 174.700 0.086 0.000 1.014 4 T CA 0.275 62.417 62.100 0.070 0.000 0.986 4 T CB 1.711 70.629 68.868 0.083 0.000 1.021 4 T HN 0.771 nan 8.240 nan 0.000 0.458 5 T N -0.024 114.582 114.554 0.087 0.000 2.881 5 T HA 0.321 4.671 4.350 0.001 0.000 0.278 5 T C 1.087 175.868 174.700 0.135 0.000 0.982 5 T CA -0.671 61.495 62.100 0.110 0.000 0.989 5 T CB 0.578 69.503 68.868 0.095 0.000 1.058 5 T HN 0.547 nan 8.240 nan 0.000 0.529 6 Y N 1.502 121.841 120.300 0.065 0.000 2.128 6 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 6 Y C 2.240 178.193 175.900 0.089 0.000 1.154 6 Y CA 1.924 60.067 58.100 0.071 0.000 1.149 6 Y CB -0.818 37.665 38.460 0.039 0.000 0.976 6 Y HN 0.442 nan 8.280 nan 0.000 0.505 7 V N 0.724 120.768 119.914 0.218 0.000 2.332 7 V HA -0.368 3.753 4.120 0.001 0.000 0.248 7 V C 2.255 178.405 176.094 0.093 0.000 1.055 7 V CA 2.347 64.732 62.300 0.143 0.000 1.038 7 V CB -0.792 31.099 31.823 0.114 0.000 0.651 7 V HN 0.492 nan 8.190 nan 0.000 0.450 8 Q N -0.644 119.199 119.800 0.071 0.000 2.050 8 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 8 Q C 2.394 178.445 176.000 0.084 0.000 0.980 8 Q CA 1.556 57.407 55.803 0.080 0.000 0.840 8 Q CB -0.171 28.610 28.738 0.071 0.000 0.898 8 Q HN 0.613 nan 8.270 nan 0.000 0.424 9 E N -0.011 120.199 120.200 0.017 0.000 2.106 9 E HA -0.179 4.172 4.350 0.001 0.000 0.192 9 E C 1.729 178.166 176.600 -0.272 0.000 0.984 9 E CA 0.784 57.168 56.400 -0.026 0.000 0.806 9 E CB -0.356 29.352 29.700 0.015 0.000 0.750 9 E HN 0.423 nan 8.360 nan 0.000 0.458 10 Y N 1.419 121.420 120.300 -0.498 0.000 2.114 10 Y HA -0.335 4.215 4.550 0.001 0.000 0.282 10 Y C 2.585 178.349 175.900 -0.227 0.000 1.165 10 Y CA 2.465 60.282 58.100 -0.472 0.000 1.148 10 Y CB -0.483 37.706 38.460 -0.450 0.000 0.972 10 Y HN 0.184 nan 8.280 nan 0.000 0.504 11 H N -0.183 118.875 119.070 -0.019 0.000 2.319 11 H HA -0.185 4.371 4.556 0.001 0.000 0.299 11 H C 2.195 177.444 175.328 -0.133 0.000 1.092 11 H CA 2.073 58.100 56.048 -0.035 0.000 1.302 11 H CB -0.546 29.238 29.762 0.035 0.000 1.373 11 H HN 0.427 nan 8.280 nan 0.000 0.497 12 A N 0.467 123.245 122.820 -0.070 0.000 1.877 12 A HA -0.129 4.191 4.320 0.001 0.000 0.216 12 A C 2.602 180.047 177.584 -0.232 0.000 1.186 12 A CA 1.778 53.771 52.037 -0.074 0.000 0.620 12 A CB -0.841 18.247 19.000 0.147 0.000 0.822 12 A HN 0.524 nan 8.150 nan 0.000 0.443 13 I N -0.457 119.829 120.570 -0.474 0.000 2.252 13 I HA -0.196 3.975 4.170 0.001 0.000 0.245 13 I C 2.288 178.113 176.117 -0.487 0.000 1.102 13 I CA 0.975 61.925 61.300 -0.583 0.000 1.385 13 I CB -0.284 37.209 38.000 -0.846 0.000 1.064 13 I HN 0.145 nan 8.210 nan 0.000 0.414 14 V N 0.715 120.298 119.914 -0.552 0.000 2.407 14 V HA -0.303 3.817 4.120 0.001 0.000 0.248 14 V C 2.465 178.356 176.094 -0.337 0.000 1.055 14 V CA 2.066 64.083 62.300 -0.470 0.000 1.049 14 V CB -0.646 30.869 31.823 -0.513 0.000 0.662 14 V HN 0.482 nan 8.190 nan 0.000 0.455 15 E N -0.009 119.984 120.200 -0.344 0.000 2.085 15 E HA -0.201 4.149 4.350 0.001 0.000 0.194 15 E C 2.153 178.647 176.600 -0.176 0.000 0.994 15 E CA 1.704 57.955 56.400 -0.248 0.000 0.801 15 E CB -0.016 29.539 29.700 -0.242 0.000 0.743 15 E HN 0.441 nan 8.360 nan 0.000 0.453 16 V N 0.981 120.783 119.914 -0.187 0.000 2.270 16 V HA -0.247 3.874 4.120 0.001 0.000 0.245 16 V C 2.405 178.376 176.094 -0.204 0.000 1.043 16 V CA 1.519 63.720 62.300 -0.165 0.000 1.014 16 V CB -0.431 31.301 31.823 -0.153 0.000 0.645 16 V HN 0.346 nan 8.190 nan 0.000 0.447 17 L N -0.038 121.015 121.223 -0.283 0.000 2.131 17 L HA -0.138 4.203 4.340 0.001 0.000 0.210 17 L C 2.574 179.370 176.870 -0.124 0.000 1.092 17 L CA 1.341 56.001 54.840 -0.301 0.000 0.759 17 L CB -0.628 41.184 42.059 -0.412 0.000 0.903 17 L HN 0.312 nan 8.230 nan 0.000 0.435 18 S N -0.114 115.510 115.700 -0.127 0.000 2.399 18 S HA -0.173 4.297 4.470 0.001 0.000 0.231 18 S C 1.908 176.487 174.600 -0.035 0.000 1.022 18 S CA 1.197 59.353 58.200 -0.073 0.000 0.983 18 S CB -0.102 63.043 63.200 -0.091 0.000 0.803 18 S HN 0.410 nan 8.310 nan 0.000 0.480 19 K N 0.136 120.518 120.400 -0.030 0.000 2.057 19 K HA -0.131 4.189 4.320 0.001 0.000 0.207 19 K C 2.016 178.654 176.600 0.063 0.000 1.049 19 K CA 1.454 57.745 56.287 0.006 0.000 0.931 19 K CB -0.343 32.159 32.500 0.003 0.000 0.714 19 K HN 0.430 nan 8.250 nan 0.000 0.440 20 Y N 2.678 122.962 120.300 -0.027 0.000 2.145 20 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 20 Y C 1.801 177.741 175.900 0.066 0.000 1.145 20 Y CA 1.582 59.719 58.100 0.063 0.000 1.148 20 Y CB -0.292 38.164 38.460 -0.006 0.000 0.981 20 Y HN 0.064 nan 8.280 nan 0.000 0.507 21 N N 0.588 119.234 118.700 -0.091 0.000 2.120 21 N HA -0.205 4.536 4.740 0.001 0.000 0.188 21 N C 1.923 177.366 175.510 -0.112 0.000 1.024 21 N CA 1.663 54.629 53.050 -0.141 0.000 0.852 21 N CB -0.563 37.919 38.487 -0.008 0.000 1.003 21 N HN 0.643 nan 8.380 nan 0.000 0.424 22 E N 0.248 120.411 120.200 -0.061 0.000 2.072 22 E HA -0.099 4.252 4.350 0.001 0.000 0.191 22 E C 1.920 178.496 176.600 -0.040 0.000 0.985 22 E CA 1.135 57.514 56.400 -0.036 0.000 0.801 22 E CB -0.235 29.452 29.700 -0.022 0.000 0.750 22 E HN 0.354 nan 8.360 nan 0.000 0.452 23 G N 0.301 109.068 108.800 -0.055 0.000 2.422 23 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 23 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 23 G C 1.518 176.380 174.900 -0.063 0.000 1.146 23 G CA 0.734 45.806 45.100 -0.047 0.000 0.769 23 G HN 0.424 nan 8.290 nan 0.000 0.547 24 G N 0.472 109.183 108.800 -0.148 0.000 2.421 24 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 24 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 24 G C 1.701 176.650 174.900 0.082 0.000 1.171 24 G CA 1.250 46.303 45.100 -0.078 0.000 0.775 24 G HN 0.502 nan 8.290 nan 0.000 0.543 25 K N 0.462 120.881 120.400 0.032 0.000 2.097 25 K HA -0.012 4.308 4.320 0.001 0.000 0.205 25 K C 2.135 178.773 176.600 0.063 0.000 1.050 25 K CA 1.024 57.345 56.287 0.057 0.000 0.938 25 K CB -0.081 32.435 32.500 0.026 0.000 0.718 25 K HN 0.205 nan 8.250 nan 0.000 0.442 26 K N -0.203 120.222 120.400 0.042 0.000 2.444 26 K HA 0.146 4.467 4.320 0.001 0.000 0.193 26 K C 0.229 176.864 176.600 0.060 0.000 1.024 26 K CA 0.492 56.803 56.287 0.041 0.000 1.077 26 K CB 0.534 33.044 32.500 0.017 0.000 0.833 26 K HN 0.233 nan 8.250 nan 0.000 0.517 27 A N 2.939 125.812 122.820 0.088 0.000 2.560 27 A HA -0.189 4.131 4.320 0.001 0.000 0.299 27 A C -0.453 177.150 177.584 0.031 0.000 1.484 27 A CA 1.175 53.271 52.037 0.097 0.000 0.749 27 A CB -1.625 17.468 19.000 0.154 0.000 1.072 27 A HN 0.440 nan 8.150 nan 0.000 0.426 28 D N -0.451 119.948 120.400 -0.001 0.000 2.421 28 D HA 0.481 5.122 4.640 0.001 0.000 0.254 28 D C 1.135 177.399 176.300 -0.060 0.000 1.238 28 D CA 0.306 54.290 54.000 -0.026 0.000 0.919 28 D CB 1.023 41.811 40.800 -0.019 0.000 1.152 28 D HN 0.499 nan 8.370 nan 0.000 0.552 29 S N 1.516 117.162 115.700 -0.090 0.000 2.447 29 S HA -0.181 4.290 4.470 0.001 0.000 0.233 29 S C 1.808 176.237 174.600 -0.285 0.000 1.006 29 S CA 1.530 59.627 58.200 -0.171 0.000 0.957 29 S CB -0.582 62.510 63.200 -0.180 0.000 0.773 29 S HN 0.532 nan 8.310 nan 0.000 0.507 30 T N 0.389 114.827 114.554 -0.193 0.000 2.915 30 T HA 0.154 4.505 4.350 0.001 0.000 0.269 30 T C 1.080 175.702 174.700 -0.130 0.000 1.071 30 T CA 0.401 62.392 62.100 -0.181 0.000 1.132 30 T CB -0.843 67.958 68.868 -0.113 0.000 0.878 30 T HN 0.451 nan 8.240 nan 0.000 0.479 34 P HA 0.047 nan 4.420 nan 0.000 0.223 34 P C 0.701 178.044 177.300 0.072 0.000 1.144 34 P CA 1.732 64.869 63.100 0.062 0.000 0.783 34 P CB 0.054 31.763 31.700 0.016 0.000 0.771 35 A N -1.932 120.937 122.820 0.082 0.000 2.119 35 A HA 0.014 4.334 4.320 0.001 0.000 0.217 35 A C 0.605 178.032 177.584 -0.261 0.000 1.153 35 A CA 0.712 52.670 52.037 -0.132 0.000 0.692 35 A CB -0.822 18.006 19.000 -0.286 0.000 0.799 35 A HN 0.095 nan 8.150 nan 0.000 0.458 36 F N -0.560 119.476 119.950 0.143 0.000 2.469 36 F HA 0.482 5.009 4.527 0.001 0.000 0.332 36 F C 0.874 176.745 175.800 0.118 0.000 1.103 36 F CA -0.721 57.371 58.000 0.154 0.000 0.979 36 F CB 1.607 40.752 39.000 0.242 0.000 1.137 36 F HN -0.062 nan 8.300 nan 0.000 0.463 37 S N 0.883 116.737 115.700 0.255 0.000 2.572 37 S HA 0.052 4.523 4.470 0.001 0.000 0.279 37 S C 1.402 176.109 174.600 0.179 0.000 1.341 37 S CA -0.035 58.265 58.200 0.167 0.000 1.043 37 S CB 0.626 63.895 63.200 0.116 0.000 0.887 37 S HN 0.812 nan 8.310 nan 0.000 0.516 38 S N 3.191 118.966 115.700 0.125 0.000 2.440 38 S HA -0.127 4.343 4.470 0.001 0.000 0.240 38 S C 1.214 175.854 174.600 0.067 0.000 1.014 38 S CA 0.831 59.089 58.200 0.097 0.000 0.980 38 S CB -0.334 62.906 63.200 0.067 0.000 0.775 38 S HN 0.805 nan 8.310 nan 0.000 0.499 39 Q N 1.061 120.902 119.800 0.068 0.000 2.360 39 Q HA 0.474 4.815 4.340 0.001 0.000 0.202 39 Q C 0.724 176.754 176.000 0.050 0.000 0.915 39 Q CA 0.419 56.251 55.803 0.048 0.000 0.943 39 Q CB -0.209 28.557 28.738 0.047 0.000 1.064 39 Q HN 0.720 nan 8.270 nan 0.000 0.511 40 A N 1.718 124.582 122.820 0.074 0.000 2.425 40 A HA 0.372 4.692 4.320 0.001 0.000 0.242 40 A C 0.579 178.141 177.584 -0.037 0.000 1.077 40 A CA 0.109 52.196 52.037 0.084 0.000 0.781 40 A CB 0.237 19.385 19.000 0.246 0.000 1.020 40 A HN 0.256 nan 8.150 nan 0.000 0.494 41 T N -0.735 113.789 114.554 -0.049 0.000 2.932 41 T HA 0.680 5.031 4.350 0.001 0.000 0.289 41 T C -0.387 174.146 174.700 -0.277 0.000 1.039 41 T CA -0.563 61.409 62.100 -0.213 0.000 1.024 41 T CB 1.242 70.039 68.868 -0.118 0.000 1.090 41 T HN 0.891 nan 8.240 nan 0.000 0.496 42 I N 1.268 121.516 120.570 -0.537 0.000 2.533 42 I HA 0.739 4.910 4.170 0.001 0.000 0.290 42 I C -2.034 173.710 176.117 -0.623 0.000 1.056 42 I CA -1.277 59.776 61.300 -0.411 0.000 1.057 42 I CB 1.243 39.029 38.000 -0.357 0.000 1.240 42 I HN 0.687 nan 8.210 nan 0.000 0.423 43 F N 4.739 124.680 119.950 -0.014 0.000 2.601 43 F HA 0.850 5.378 4.527 0.001 0.000 0.309 43 F C 0.331 175.981 175.800 -0.251 0.000 1.089 43 F CA -0.468 57.495 58.000 -0.062 0.000 0.940 43 F CB 2.211 41.160 39.000 -0.085 0.000 1.273 43 F HN 0.510 nan 8.300 nan 0.000 0.450 44 G N 0.421 109.135 108.800 -0.144 0.000 2.870 44 G HA2 0.645 4.606 3.960 0.001 0.000 0.299 44 G HA3 0.645 4.606 3.960 0.001 0.000 0.299 44 G C -2.211 172.570 174.900 -0.199 0.000 1.324 44 G CA -0.774 43.960 45.100 -0.609 0.000 0.808 44 G HN 0.460 nan 8.290 nan 0.000 0.535 45 V N 1.590 121.392 119.914 -0.186 0.000 2.555 45 V HA 0.439 4.560 4.120 0.001 0.000 0.302 45 V C -0.341 175.753 176.094 0.001 0.000 1.038 45 V CA -0.611 61.658 62.300 -0.051 0.000 0.887 45 V CB 1.481 33.284 31.823 -0.033 0.000 0.991 45 V HN 0.982 nan 8.190 nan 0.000 0.434 46 D N 3.307 123.725 120.400 0.030 0.000 2.447 46 D HA 0.100 4.741 4.640 0.001 0.000 0.265 46 D C 1.172 177.499 176.300 0.046 0.000 1.250 46 D CA -0.359 53.673 54.000 0.053 0.000 1.046 46 D CB 0.980 41.813 40.800 0.056 0.000 1.095 46 D HN 0.172 nan 8.370 nan 0.000 0.555 47 V N -0.251 119.695 119.914 0.052 0.000 2.720 47 V HA -0.152 3.968 4.120 0.001 0.000 0.256 47 V C 0.562 176.678 176.094 0.036 0.000 1.082 47 V CA 1.874 64.202 62.300 0.047 0.000 1.101 47 V CB -0.613 31.241 31.823 0.052 0.000 0.693 47 V HN 0.429 nan 8.190 nan 0.000 0.479 48 D N 0.425 120.844 120.400 0.032 0.000 2.328 48 D HA 0.087 4.727 4.640 0.001 0.000 0.221 48 D C 0.665 176.976 176.300 0.018 0.000 1.072 48 D CA 0.206 54.220 54.000 0.023 0.000 0.850 48 D CB -0.054 40.759 40.800 0.021 0.000 0.922 48 D HN 0.511 nan 8.370 nan 0.000 0.516 49 N N 0.612 119.323 118.700 0.019 0.000 2.850 49 N HA -0.154 4.586 4.740 0.001 0.000 0.249 49 N C -0.298 175.212 175.510 -0.000 0.000 1.060 49 N CA 0.720 53.777 53.050 0.010 0.000 0.825 49 N CB -0.950 37.542 38.487 0.008 0.000 1.132 49 N HN 0.384 nan 8.380 nan 0.000 0.564 50 K N 0.547 120.950 120.400 0.005 0.000 2.110 50 K HA 0.357 4.677 4.320 0.001 0.000 0.263 50 K C 0.307 176.907 176.600 0.000 0.000 0.975 50 K CA -0.972 55.315 56.287 -0.001 0.000 0.895 50 K CB 1.476 33.981 32.500 0.008 0.000 1.060 50 K HN -0.047 nan 8.250 nan 0.000 0.448 51 L N 1.781 122.994 121.223 -0.017 0.000 2.513 51 L HA 0.028 4.369 4.340 0.001 0.000 0.272 51 L C -0.062 176.851 176.870 0.072 0.000 1.187 51 L CA 1.281 56.114 54.840 -0.011 0.000 0.895 51 L CB 0.419 42.419 42.059 -0.098 0.000 1.147 51 L HN 0.604 nan 8.230 nan 0.000 0.483 52 T N 3.907 118.544 114.554 0.138 0.000 2.886 52 T HA 0.825 5.175 4.350 0.001 0.000 0.292 52 T C -0.210 174.633 174.700 0.237 0.000 1.012 52 T CA 0.234 62.430 62.100 0.160 0.000 0.982 52 T CB 0.922 69.853 68.868 0.106 0.000 1.018 52 T HN 1.151 nan 8.240 nan 0.000 0.451 53 G N 2.061 110.942 108.800 0.136 0.000 2.260 53 G HA2 0.520 4.480 3.960 0.001 0.000 0.250 53 G HA3 0.520 4.480 3.960 0.001 0.000 0.250 53 G C 0.030 174.744 174.900 -0.310 0.000 1.340 53 G CA 0.225 45.236 45.100 -0.150 0.000 1.056 53 G HN 1.913 nan 8.290 nan 0.000 0.471 54 G N -0.850 107.416 108.800 -0.891 0.000 2.286 54 G HA2 0.481 4.442 3.960 0.001 0.000 0.118 54 G HA3 0.481 4.442 3.960 0.001 0.000 0.118 54 G C -3.167 171.427 174.900 -0.510 0.000 1.267 54 G CA 0.472 45.222 45.100 -0.583 0.000 1.171 54 G HN 1.057 nan 8.290 nan 0.000 0.465 55 P HA 0.296 nan 4.420 nan 0.000 0.267 55 P C 0.908 177.991 177.300 -0.362 0.000 1.200 55 P CA -0.224 62.725 63.100 -0.251 0.000 0.772 55 P CB 0.650 32.254 31.700 -0.162 0.000 0.855 56 I N 2.539 122.870 120.570 -0.400 0.000 2.567 56 I HA -0.236 3.934 4.170 0.001 0.000 0.257 56 I C 2.065 177.613 176.117 -0.949 0.000 1.184 56 I CA 1.563 62.452 61.300 -0.685 0.000 1.451 56 I CB -0.639 36.952 38.000 -0.681 0.000 1.089 56 I HN 0.317 nan 8.210 nan 0.000 0.441 57 Q N 0.714 120.185 119.800 -0.548 0.000 2.197 57 Q HA -0.164 4.177 4.340 0.001 0.000 0.207 57 Q C 2.214 178.014 176.000 -0.335 0.000 0.984 57 Q CA 2.058 57.655 55.803 -0.343 0.000 0.869 57 Q CB -1.017 27.665 28.738 -0.094 0.000 0.906 57 Q HN 0.536 nan 8.270 nan 0.000 0.426 58 G N 0.410 109.002 108.800 -0.346 0.000 2.442 58 G HA2 -0.254 3.706 3.960 0.001 0.000 0.219 58 G HA3 -0.254 3.706 3.960 0.001 0.000 0.219 58 G C 1.300 175.994 174.900 -0.344 0.000 1.141 58 G CA 0.913 45.842 45.100 -0.285 0.000 0.763 58 G HN 0.438 nan 8.290 nan 0.000 0.554 59 L N -0.013 120.898 121.223 -0.521 0.000 2.017 59 L HA 0.052 4.393 4.340 0.001 0.000 0.208 59 L C 2.531 179.182 176.870 -0.366 0.000 1.073 59 L CA 1.629 56.149 54.840 -0.532 0.000 0.745 59 L CB -0.784 40.852 42.059 -0.705 0.000 0.894 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 F N 0.419 120.195 119.950 -0.290 0.000 2.095 60 F HA -0.200 4.327 4.527 0.001 0.000 0.298 60 F C 2.409 178.094 175.800 -0.192 0.000 1.104 60 F CA 1.229 59.093 58.000 -0.227 0.000 1.232 60 F CB -1.617 37.275 39.000 -0.181 0.000 0.987 60 F HN 0.195 nan 8.300 nan 0.000 0.475 61 D N 0.291 120.681 120.400 -0.016 0.000 2.104 61 D HA -0.141 4.500 4.640 0.001 0.000 0.194 61 D C 2.582 178.830 176.300 -0.087 0.000 0.994 61 D CA 1.298 55.269 54.000 -0.048 0.000 0.830 61 D CB -0.717 40.043 40.800 -0.066 0.000 0.959 61 D HN 0.112 nan 8.370 nan 0.000 0.452 62 V N 1.333 121.151 119.914 -0.160 0.000 2.343 62 V HA -0.199 3.921 4.120 0.001 0.000 0.247 62 V C 2.429 178.361 176.094 -0.270 0.000 1.051 62 V CA 0.917 63.102 62.300 -0.192 0.000 1.036 62 V CB -0.197 31.458 31.823 -0.280 0.000 0.654 62 V HN 0.179 nan 8.190 nan 0.000 0.451 63 I N 0.243 120.594 120.570 -0.365 0.000 2.202 63 I HA -0.176 3.994 4.170 0.001 0.000 0.242 63 I C 2.262 178.315 176.117 -0.107 0.000 1.091 63 I CA 1.730 62.807 61.300 -0.372 0.000 1.368 63 I CB -1.190 36.645 38.000 -0.275 0.000 1.058 63 I HN 0.351 nan 8.210 nan 0.000 0.410 64 D N 0.607 120.968 120.400 -0.066 0.000 2.183 64 D HA -0.100 4.540 4.640 0.001 0.000 0.203 64 D C 1.668 177.961 176.300 -0.011 0.000 0.969 64 D CA 0.903 54.888 54.000 -0.024 0.000 0.842 64 D CB -0.078 40.711 40.800 -0.019 0.000 0.957 64 D HN 0.389 nan 8.370 nan 0.000 0.484 65 N N -0.591 118.098 118.700 -0.017 0.000 2.348 65 N HA 0.024 4.764 4.740 0.001 0.000 0.183 65 N C 1.548 177.057 175.510 -0.003 0.000 1.094 65 N CA 0.170 53.218 53.050 -0.004 0.000 0.885 65 N CB 1.354 39.840 38.487 -0.002 0.000 1.065 65 N HN 0.069 nan 8.380 nan 0.000 0.472 66 V N 0.149 120.075 119.914 0.020 0.000 2.911 66 V HA 0.229 4.349 4.120 0.001 0.000 0.237 66 V C 0.340 176.451 176.094 0.028 0.000 1.156 66 V CA 0.191 62.529 62.300 0.063 0.000 1.180 66 V CB 0.054 31.977 31.823 0.167 0.000 0.932 66 V HN -0.085 nan 8.190 nan 0.000 0.483 67 F N 1.339 121.188 119.950 -0.169 0.000 2.490 67 F HA 0.341 4.868 4.527 0.001 0.000 0.336 67 F C 0.788 176.375 175.800 -0.355 0.000 1.178 67 F CA -0.420 57.480 58.000 -0.167 0.000 1.301 67 F CB -0.081 38.906 39.000 -0.021 0.000 1.175 67 F HN 0.174 nan 8.300 nan 0.000 0.593 68 H N 0.724 119.883 119.070 0.149 0.000 2.679 68 H HA 0.304 4.861 4.556 0.001 0.000 0.367 68 H C -2.362 173.010 175.328 0.074 0.000 1.162 68 H CA -2.169 53.927 56.048 0.080 0.000 1.181 68 H CB 1.402 31.172 29.762 0.013 0.000 1.693 68 H HN 0.144 nan 8.280 nan 0.000 0.538 69 P HA -0.025 nan 4.420 nan 0.000 0.264 69 P C -0.433 176.918 177.300 0.085 0.000 1.183 69 P CA 0.389 63.556 63.100 0.113 0.000 0.763 69 P CB 0.492 32.240 31.700 0.080 0.000 0.807 70 S N 5.024 120.764 115.700 0.067 0.000 2.252 70 S HA 0.232 4.702 4.470 0.001 0.000 0.187 70 S C -1.486 173.131 174.600 0.028 0.000 1.587 70 S CA -0.957 57.267 58.200 0.038 0.000 1.215 70 S CB 0.767 63.990 63.200 0.039 0.000 1.085 70 S HN 0.433 nan 8.310 nan 0.000 0.466 71 P HA -0.125 nan 4.420 nan 0.000 0.218 71 P C 0.746 178.051 177.300 0.009 0.000 1.148 71 P CA 1.223 64.331 63.100 0.012 0.000 0.822 71 P CB 0.288 31.991 31.700 0.006 0.000 0.784 72 E N -0.410 119.792 120.200 0.003 0.000 2.476 72 E HA 0.186 4.536 4.350 0.001 0.000 0.191 72 E C 0.882 177.486 176.600 0.006 0.000 1.064 72 E CA -0.234 56.166 56.400 -0.000 0.000 0.866 72 E CB -0.504 29.190 29.700 -0.011 0.000 0.952 72 E HN 0.194 nan 8.360 nan 0.000 0.492 73 A N 1.559 124.390 122.820 0.017 0.000 2.511 73 A HA 0.143 4.464 4.320 0.001 0.000 0.242 73 A C 0.297 177.901 177.584 0.034 0.000 1.069 73 A CA 0.339 52.396 52.037 0.033 0.000 0.763 73 A CB 0.328 19.361 19.000 0.055 0.000 1.001 73 A HN -0.085 nan 8.150 nan 0.000 0.498 74 K N 1.124 121.547 120.400 0.040 0.000 2.507 74 K HA 0.575 4.896 4.320 0.001 0.000 0.252 74 K C -0.803 175.832 176.600 0.057 0.000 0.943 74 K CA -0.328 55.983 56.287 0.039 0.000 0.808 74 K CB 2.272 34.787 32.500 0.026 0.000 1.142 74 K HN 0.822 nan 8.250 nan 0.000 0.426 75 A N 1.716 124.573 122.820 0.060 0.000 2.340 75 A HA 0.849 5.169 4.320 0.001 0.000 0.331 75 A C -1.062 176.563 177.584 0.068 0.000 1.140 75 A CA -0.644 51.442 52.037 0.082 0.000 0.801 75 A CB 1.447 20.499 19.000 0.087 0.000 1.234 75 A HN 0.685 nan 8.150 nan 0.000 0.469 76 A N 2.011 124.878 122.820 0.078 0.000 2.335 76 A HA 0.630 4.950 4.320 0.001 0.000 0.304 76 A C -0.513 177.118 177.584 0.077 0.000 1.118 76 A CA -0.417 51.661 52.037 0.069 0.000 0.757 76 A CB 0.344 19.381 19.000 0.062 0.000 1.188 76 A HN 0.725 nan 8.150 nan 0.000 0.460 77 I N 3.547 124.156 120.570 0.065 0.000 2.278 77 I HA 0.086 4.257 4.170 0.001 0.000 0.300 77 I C 1.609 177.784 176.117 0.096 0.000 1.174 77 I CA -0.069 61.265 61.300 0.057 0.000 1.347 77 I CB 0.670 38.666 38.000 -0.007 0.000 1.473 77 I HN 0.813 nan 8.210 nan 0.000 0.595 78 A N 6.354 129.232 122.820 0.098 0.000 1.933 78 A HA -0.087 4.233 4.320 0.001 0.000 0.218 78 A C 1.315 178.976 177.584 0.130 0.000 1.175 78 A CA 1.227 53.327 52.037 0.106 0.000 0.628 78 A CB 0.024 19.084 19.000 0.100 0.000 0.814 78 A HN 0.729 nan 8.150 nan 0.000 0.444 79 R N -1.261 119.327 120.500 0.147 0.000 2.579 79 R HA 0.569 4.910 4.340 0.001 0.000 0.260 79 R C -2.373 174.025 176.300 0.164 0.000 1.103 79 R CA -0.563 55.638 56.100 0.168 0.000 0.942 79 R CB 0.874 31.273 30.300 0.165 0.000 1.251 79 R HN 0.185 nan 8.270 nan 0.000 0.450 80 I N 3.340 124.035 120.570 0.208 0.000 2.468 80 I HA 0.277 4.448 4.170 0.001 0.000 0.285 80 I C -1.100 175.156 176.117 0.232 0.000 1.039 80 I CA -0.931 60.458 61.300 0.149 0.000 1.074 80 I CB 2.132 40.152 38.000 0.033 0.000 1.228 80 I HN 0.477 nan 8.210 nan 0.000 0.436 81 D N 7.265 127.757 120.400 0.154 0.000 2.198 81 D HA 0.607 5.247 4.640 0.001 0.000 0.245 81 D C -0.460 175.920 176.300 0.134 0.000 1.079 81 D CA 0.112 54.215 54.000 0.171 0.000 0.854 81 D CB 1.907 42.775 40.800 0.114 0.000 1.148 81 D HN 0.291 nan 8.370 nan 0.000 0.456 82 I N 1.853 122.549 120.570 0.211 0.000 2.447 82 I HA 0.334 4.504 4.170 0.001 0.000 0.287 82 I C -0.858 175.376 176.117 0.195 0.000 1.023 82 I CA -0.905 60.475 61.300 0.134 0.000 1.083 82 I CB 2.098 40.109 38.000 0.018 0.000 1.245 82 I HN -0.080 nan 8.210 nan 0.000 0.434 83 V N 5.771 125.797 119.914 0.187 0.000 2.419 83 V HA 0.624 4.744 4.120 0.001 0.000 0.287 83 V C 0.810 177.013 176.094 0.182 0.000 1.017 83 V CA 0.058 62.457 62.300 0.165 0.000 0.844 83 V CB 0.725 32.620 31.823 0.119 0.000 1.011 83 V HN 1.121 nan 8.190 nan 0.000 0.429 84 G N 5.224 114.129 108.800 0.177 0.000 2.634 84 G HA2 -0.387 3.574 3.960 0.001 0.000 0.318 84 G HA3 -0.387 3.574 3.960 0.001 0.000 0.318 84 G C 1.082 176.092 174.900 0.183 0.000 1.207 84 G CA 1.220 46.407 45.100 0.144 0.000 0.987 84 G HN 1.335 nan 8.290 nan 0.000 0.547 85 T N -0.814 113.787 114.554 0.079 0.000 3.107 85 T HA 0.654 5.004 4.350 0.001 0.000 0.249 85 T C 0.701 175.435 174.700 0.057 0.000 1.096 85 T CA 1.478 63.530 62.100 -0.080 0.000 1.012 85 T CB 0.211 69.011 68.868 -0.113 0.000 0.977 85 T HN 1.935 nan 8.240 nan 0.000 0.527 86 A N 0.546 123.541 122.820 0.291 0.000 2.350 86 A HA 0.934 5.255 4.320 0.001 0.000 0.324 86 A C -0.309 177.497 177.584 0.369 0.000 1.118 86 A CA -0.677 51.554 52.037 0.323 0.000 0.783 86 A CB 1.483 20.585 19.000 0.170 0.000 1.236 86 A HN 0.817 nan 8.150 nan 0.000 0.457 87 A N 0.638 123.627 122.820 0.281 0.000 2.572 87 A HA 0.836 5.157 4.320 0.001 0.000 0.295 87 A C -0.504 177.118 177.584 0.065 0.000 1.072 87 A CA -0.074 51.996 52.037 0.054 0.000 0.691 87 A CB 1.474 20.272 19.000 -0.336 0.000 1.291 87 A HN 1.761 nan 8.150 nan 0.000 0.404 88 S N -0.088 115.646 115.700 0.056 0.000 2.521 88 S HA 0.821 5.292 4.470 0.001 0.000 0.295 88 S C -0.474 174.194 174.600 0.112 0.000 1.098 88 S CA 0.235 58.496 58.200 0.102 0.000 0.999 88 S CB 1.299 64.561 63.200 0.103 0.000 1.034 88 S HN 2.173 nan 8.310 nan 0.000 0.483 89 A N 3.748 126.679 122.820 0.185 0.000 2.454 89 A HA 0.848 5.168 4.320 0.001 0.000 0.302 89 A C -0.710 177.084 177.584 0.350 0.000 1.079 89 A CA -0.885 51.262 52.037 0.184 0.000 0.731 89 A CB 1.498 20.498 19.000 -0.001 0.000 1.299 89 A HN 0.857 nan 8.150 nan 0.000 0.413 90 R N 1.659 122.321 120.500 0.269 0.000 2.534 90 R HA 0.721 5.062 4.340 0.001 0.000 0.301 90 R C -1.777 174.605 176.300 0.137 0.000 0.961 90 R CA -0.455 55.761 56.100 0.193 0.000 0.871 90 R CB 0.889 31.302 30.300 0.188 0.000 1.170 90 R HN 0.684 nan 8.270 nan 0.000 0.446 91 I N 3.290 123.953 120.570 0.155 0.000 2.436 91 I HA 0.293 4.463 4.170 0.001 0.000 0.289 91 I C -1.033 175.175 176.117 0.151 0.000 1.010 91 I CA -0.948 60.460 61.300 0.181 0.000 1.098 91 I CB 2.319 40.500 38.000 0.301 0.000 1.266 91 I HN 0.575 nan 8.210 nan 0.000 0.434 92 D N 3.907 124.384 120.400 0.129 0.000 2.217 92 D HA 0.545 5.186 4.640 0.001 0.000 0.243 92 D C -0.825 175.566 176.300 0.152 0.000 1.054 92 D CA -0.057 54.023 54.000 0.132 0.000 0.838 92 D CB 2.011 42.855 40.800 0.073 0.000 1.162 92 D HN 0.367 nan 8.370 nan 0.000 0.472 93 T N 1.686 116.357 114.554 0.196 0.000 2.881 93 T HA 0.397 4.748 4.350 0.001 0.000 0.290 93 T C -1.115 173.661 174.700 0.128 0.000 1.000 93 T CA -0.857 61.356 62.100 0.189 0.000 0.978 93 T CB 1.368 70.412 68.868 0.293 0.000 0.997 93 T HN 0.146 nan 8.240 nan 0.000 0.443 94 D N 1.972 122.413 120.400 0.067 0.000 2.185 94 D HA 0.365 5.005 4.640 0.001 0.000 0.247 94 D C -0.079 176.232 176.300 0.017 0.000 1.027 94 D CA -0.176 53.831 54.000 0.013 0.000 0.861 94 D CB 1.068 41.864 40.800 -0.007 0.000 1.202 94 D HN 0.546 nan 8.370 nan 0.000 0.453 95 D N 0.977 121.365 120.400 -0.021 0.000 2.699 95 D HA -0.219 4.422 4.640 0.001 0.000 0.239 95 D C -0.160 176.133 176.300 -0.011 0.000 1.136 95 D CA 0.465 54.443 54.000 -0.037 0.000 0.668 95 D CB -1.065 39.716 40.800 -0.032 0.000 1.060 95 D HN 0.384 nan 8.370 nan 0.000 0.429 96 I N -0.053 120.531 120.570 0.024 0.000 2.330 96 I HA 0.108 4.278 4.170 0.001 0.000 0.286 96 I C 0.272 176.336 176.117 -0.087 0.000 1.025 96 I CA -0.065 61.273 61.300 0.062 0.000 1.197 96 I CB 0.599 38.749 38.000 0.251 0.000 1.358 96 I HN 0.063 nan 8.210 nan 0.000 0.467 97 S N 5.252 120.842 115.700 -0.185 0.000 3.521 97 S HA -0.212 4.259 4.470 0.001 0.000 0.362 97 S C 1.097 175.421 174.600 -0.460 0.000 1.044 97 S CA 1.031 59.039 58.200 -0.320 0.000 1.091 97 S CB -1.485 61.267 63.200 -0.748 0.000 0.908 97 S HN 1.446 nan 8.310 nan 0.000 0.473 98 G N -1.535 107.034 108.800 -0.386 0.000 2.176 98 G HA2 -0.289 3.672 3.960 0.001 0.000 0.253 98 G HA3 -0.289 3.672 3.960 0.001 0.000 0.253 98 G C -0.088 174.423 174.900 -0.648 0.000 0.979 98 G CA 0.313 45.100 45.100 -0.521 0.000 0.641 98 G HN 0.630 nan 8.290 nan 0.000 0.530 99 F N -0.359 119.418 119.950 -0.290 0.000 2.541 99 F HA 0.838 5.365 4.527 0.001 0.000 0.331 99 F C 0.631 176.149 175.800 -0.471 0.000 1.057 99 F CA -1.182 56.536 58.000 -0.469 0.000 0.975 99 F CB 1.643 40.153 39.000 -0.816 0.000 1.246 99 F HN 0.102 nan 8.300 nan 0.000 0.484 100 R N 1.351 121.662 120.500 -0.315 0.000 2.532 100 R HA 0.641 4.982 4.340 0.001 0.000 0.297 100 R C -2.218 173.959 176.300 -0.205 0.000 0.984 100 R CA -0.342 55.636 56.100 -0.202 0.000 0.884 100 R CB 0.827 31.066 30.300 -0.102 0.000 1.182 100 R HN 0.501 nan 8.270 nan 0.000 0.442 101 F N 1.008 121.117 119.950 0.264 0.000 2.561 101 F HA 0.480 5.008 4.527 0.001 0.000 0.321 101 F C 0.031 176.017 175.800 0.310 0.000 1.065 101 F CA -0.650 57.535 58.000 0.308 0.000 0.934 101 F CB 2.763 41.885 39.000 0.203 0.000 1.215 101 F HN 0.305 nan 8.300 nan 0.000 0.471 102 T N 1.682 116.561 114.554 0.541 0.000 2.807 102 T HA 0.430 4.780 4.350 0.001 0.000 0.279 102 T C -1.328 173.401 174.700 0.048 0.000 0.993 102 T CA -0.718 61.521 62.100 0.231 0.000 0.970 102 T CB 1.065 70.038 68.868 0.175 0.000 0.950 102 T HN 0.282 nan 8.240 nan 0.000 0.441 103 D N 1.894 122.233 120.400 -0.103 0.000 2.375 103 D HA 0.481 5.122 4.640 0.001 0.000 0.247 103 D C -0.901 175.153 176.300 -0.409 0.000 1.061 103 D CA -0.311 53.574 54.000 -0.192 0.000 0.834 103 D CB 1.376 42.141 40.800 -0.059 0.000 1.247 103 D HN 0.288 nan 8.370 nan 0.000 0.489 104 F N 1.483 121.337 119.950 -0.160 0.000 2.458 104 F HA 0.494 5.022 4.527 0.001 0.000 0.336 104 F C -0.205 175.397 175.800 -0.331 0.000 1.114 104 F CA -0.790 57.151 58.000 -0.099 0.000 0.987 104 F CB 1.044 40.029 39.000 -0.026 0.000 1.130 104 F HN 0.102 nan 8.300 nan 0.000 0.458 105 F N 1.945 121.992 119.950 0.162 0.000 2.507 105 F HA 0.432 4.960 4.527 0.001 0.000 0.325 105 F C -0.073 175.758 175.800 0.051 0.000 1.116 105 F CA -1.012 57.014 58.000 0.043 0.000 0.930 105 F CB 1.337 40.289 39.000 -0.080 0.000 1.146 105 F HN 0.289 nan 8.300 nan 0.000 0.447 106 N N 3.530 122.356 118.700 0.211 0.000 2.419 106 N HA 0.672 5.412 4.740 0.001 0.000 0.277 106 N C -1.218 174.391 175.510 0.164 0.000 1.006 106 N CA -0.369 52.777 53.050 0.160 0.000 0.923 106 N CB 1.616 40.173 38.487 0.117 0.000 1.140 106 N HN 0.419 nan 8.380 nan 0.000 0.488 107 L N 1.690 123.013 121.223 0.167 0.000 2.371 107 L HA 0.637 4.977 4.340 0.001 0.000 0.262 107 L C -0.552 176.523 176.870 0.342 0.000 1.006 107 L CA -0.549 54.421 54.840 0.217 0.000 0.818 107 L CB 1.940 44.110 42.059 0.186 0.000 1.354 107 L HN 0.226 nan 8.230 nan 0.000 0.415 108 L N 1.255 122.655 121.223 0.295 0.000 2.388 108 L HA 0.528 4.868 4.340 0.001 0.000 0.264 108 L C -0.407 176.363 176.870 -0.167 0.000 0.998 108 L CA -0.738 54.172 54.840 0.116 0.000 0.817 108 L CB 2.315 44.391 42.059 0.029 0.000 1.338 108 L HN 0.509 nan 8.230 nan 0.000 0.414 109 K N 2.267 122.224 120.400 -0.738 0.000 2.219 109 K HA 0.416 4.736 4.320 0.001 0.000 0.280 109 K C -1.271 175.037 176.600 -0.487 0.000 1.104 109 K CA -0.328 55.319 56.287 -1.067 0.000 0.925 109 K CB 0.573 32.105 32.500 -1.614 0.000 1.261 109 K HN 0.325 nan 8.250 nan 0.000 0.445 110 V N 4.636 124.364 119.914 -0.309 0.000 2.370 110 V HA 0.098 4.218 4.120 0.001 0.000 0.279 110 V C 0.127 176.131 176.094 -0.149 0.000 1.029 110 V CA -0.548 61.650 62.300 -0.171 0.000 0.870 110 V CB 1.043 32.810 31.823 -0.093 0.000 0.984 110 V HN 0.929 nan 8.190 nan 0.000 0.451 111 E N 3.837 123.962 120.200 -0.124 0.000 2.269 111 E HA -0.294 4.056 4.350 0.001 0.000 0.223 111 E C 1.269 177.805 176.600 -0.107 0.000 1.244 111 E CA 0.572 56.916 56.400 -0.094 0.000 0.713 111 E CB -1.195 28.468 29.700 -0.062 0.000 1.178 111 E HN 1.431 nan 8.360 nan 0.000 0.370 112 G N -1.247 107.459 108.800 -0.157 0.000 2.179 112 G HA2 -0.372 3.588 3.960 0.001 0.000 0.260 112 G HA3 -0.372 3.588 3.960 0.001 0.000 0.260 112 G C 0.055 174.847 174.900 -0.180 0.000 0.977 112 G CA 0.710 45.714 45.100 -0.159 0.000 0.641 112 G HN 0.244 nan 8.290 nan 0.000 0.533 113 K N -1.022 119.258 120.400 -0.199 0.000 2.397 113 K HA 0.517 4.838 4.320 0.001 0.000 0.253 113 K C -0.516 175.976 176.600 -0.180 0.000 0.932 113 K CA -0.871 55.335 56.287 -0.134 0.000 0.795 113 K CB 1.266 33.738 32.500 -0.047 0.000 1.159 113 K HN 0.356 nan 8.250 nan 0.000 0.424 114 W N 1.093 122.357 121.300 -0.061 0.000 2.216 114 W HA 0.418 5.079 4.660 0.001 0.000 0.326 114 W C 1.049 177.514 176.519 -0.090 0.000 1.319 114 W CA 0.615 57.913 57.345 -0.077 0.000 1.213 114 W CB 1.046 30.442 29.460 -0.106 0.000 1.171 114 W HN 0.524 nan 8.180 nan 0.000 0.557 115 T N 2.205 116.860 114.554 0.168 0.000 2.993 115 T HA 0.410 4.760 4.350 0.001 0.000 0.312 115 T C -1.216 173.511 174.700 0.046 0.000 1.115 115 T CA -0.713 61.419 62.100 0.053 0.000 1.027 115 T CB 0.737 69.626 68.868 0.036 0.000 1.116 115 T HN 0.085 nan 8.240 nan 0.000 0.464 116 V N 5.823 125.694 119.914 -0.072 0.000 2.508 116 V HA 0.207 4.328 4.120 0.001 0.000 0.281 116 V C 1.564 177.721 176.094 0.105 0.000 1.041 116 V CA 0.195 62.473 62.300 -0.037 0.000 1.016 116 V CB 1.089 32.728 31.823 -0.306 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.416 121.410 119.914 0.134 0.000 3.621 117 V HA 0.404 4.524 4.120 0.001 0.000 0.263 117 V C 0.622 176.800 176.094 0.140 0.000 1.272 117 V CA 0.652 63.034 62.300 0.137 0.000 1.080 117 V CB 0.702 32.586 31.823 0.102 0.000 0.816 117 V HN 0.727 nan 8.190 nan 0.000 0.451 118 S N 0.549 116.337 115.700 0.147 0.000 2.572 118 S HA 0.546 5.016 4.470 0.001 0.000 0.274 118 S C -1.145 173.493 174.600 0.064 0.000 1.150 118 S CA -0.650 57.617 58.200 0.112 0.000 0.944 118 S CB 1.902 65.164 63.200 0.102 0.000 1.071 118 S HN 0.546 nan 8.310 nan 0.000 0.479 119 K N 5.112 125.504 120.400 -0.014 0.000 2.324 119 K HA 0.676 4.997 4.320 0.001 0.000 0.253 119 K C -0.712 175.819 176.600 -0.115 0.000 0.932 119 K CA -0.855 55.277 56.287 -0.258 0.000 0.799 119 K CB 1.054 33.333 32.500 -0.368 0.000 1.154 119 K HN 0.794 nan 8.250 nan 0.000 0.425 120 I N 0.759 121.264 120.570 -0.108 0.000 2.957 120 I HA 0.678 4.849 4.170 0.001 0.000 0.310 120 I C -1.400 174.742 176.117 0.041 0.000 1.063 120 I CA -1.097 60.207 61.300 0.008 0.000 1.033 120 I CB 1.747 39.778 38.000 0.051 0.000 1.230 120 I HN 0.685 nan 8.210 nan 0.000 0.447 121 Y N 0.413 120.709 120.300 -0.006 0.000 2.597 121 Y HA 0.695 5.245 4.550 0.001 0.000 0.340 121 Y C -1.415 174.565 175.900 0.134 0.000 1.097 121 Y CA -1.261 56.844 58.100 0.009 0.000 1.037 121 Y CB 0.788 39.182 38.460 -0.110 0.000 1.305 121 Y HN 0.823 nan 8.280 nan 0.000 0.463 122 H N 0.272 119.433 119.070 0.152 0.000 2.529 122 H HA 0.648 5.205 4.556 0.001 0.000 0.348 122 H C -1.306 174.182 175.328 0.268 0.000 1.079 122 H CA -0.530 55.565 56.048 0.079 0.000 1.198 122 H CB 1.927 31.654 29.762 -0.059 0.000 1.521 122 H HN 0.849 nan 8.280 nan 0.000 0.514 123 T N 5.705 120.067 114.554 -0.320 0.000 2.744 123 T HA 0.185 4.536 4.350 0.001 0.000 0.291 123 T C -0.174 174.213 174.700 -0.522 0.000 0.957 123 T CA -0.644 61.352 62.100 -0.174 0.000 1.002 123 T CB -0.054 68.832 68.868 0.029 0.000 0.919 123 T HN 0.540 nan 8.240 nan 0.000 0.468 124 H N 3.472 122.430 119.070 -0.186 0.000 2.551 124 H HA 0.245 4.802 4.556 0.001 0.000 0.358 124 H C -1.591 173.719 175.328 -0.031 0.000 1.151 124 H CA -1.433 54.595 56.048 -0.035 0.000 1.374 124 H CB 0.605 30.399 29.762 0.052 0.000 1.473 124 H HN 0.467 nan 8.280 nan 0.000 0.574 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.147 63.100 0.077 0.000 0.800 125 P CB 0.000 31.748 31.700 0.079 0.000 0.726