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 3bbf_1_F DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 N N -0.385 118.312 118.700 -0.006 0.000 2.520 3 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 3 N C 0.807 176.293 175.510 -0.040 0.000 1.068 3 N CA 0.826 53.829 53.050 -0.078 0.000 0.911 3 N CB -0.209 38.082 38.487 -0.328 0.000 0.961 3 N HN 0.497 nan 8.380 nan 0.000 0.446 4 L N 0.606 121.818 121.223 -0.019 0.000 2.628 4 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 4 L C 0.704 177.586 176.870 0.019 0.000 1.137 4 L CA -0.079 54.755 54.840 -0.010 0.000 0.909 4 L CB -0.128 41.914 42.059 -0.027 0.000 1.137 4 L HN 0.194 nan 8.230 nan 0.000 0.470 5 E N 1.906 122.130 120.200 0.041 0.000 2.437 5 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 5 E C -0.308 176.321 176.600 0.047 0.000 1.030 5 E CA 0.209 56.637 56.400 0.047 0.000 0.934 5 E CB 0.616 30.351 29.700 0.058 0.000 0.943 5 E HN 0.259 nan 8.360 nan 0.000 0.444 6 R N 1.874 122.400 120.500 0.042 0.000 2.837 6 R HA 0.523 4.863 4.340 -0.000 0.000 0.271 6 R C -0.830 175.506 176.300 0.061 0.000 0.993 6 R CA -0.922 55.207 56.100 0.047 0.000 0.931 6 R CB 2.166 32.490 30.300 0.040 0.000 1.206 6 R HN 0.416 nan 8.270 nan 0.000 0.474 7 T N 0.476 115.077 114.554 0.077 0.000 2.896 7 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 7 T C -1.848 172.961 174.700 0.182 0.000 1.108 7 T CA -0.603 61.564 62.100 0.112 0.000 1.004 7 T CB 1.122 70.017 68.868 0.044 0.000 1.159 7 T HN 0.387 nan 8.240 nan 0.000 0.499 8 F N 5.236 125.236 119.950 0.083 0.000 2.404 8 F HA 0.690 5.216 4.527 -0.000 0.000 0.354 8 F C -1.077 174.776 175.800 0.089 0.000 1.122 8 F CA -1.248 56.810 58.000 0.097 0.000 1.080 8 F CB 0.453 39.527 39.000 0.123 0.000 1.131 8 F HN 0.288 nan 8.300 nan 0.000 0.471 9 I N 5.895 126.063 120.570 -0.670 0.000 2.433 9 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 9 I C -0.392 175.183 176.117 -0.902 0.000 1.001 9 I CA -0.939 59.998 61.300 -0.606 0.000 1.119 9 I CB 1.048 38.792 38.000 -0.427 0.000 1.289 9 I HN 0.728 nan 8.210 nan 0.000 0.438 10 A N 7.397 129.819 122.820 -0.663 0.000 2.343 10 A HA 0.779 5.098 4.320 -0.000 0.000 0.308 10 A C -0.576 176.888 177.584 -0.200 0.000 1.092 10 A CA -0.517 51.203 52.037 -0.530 0.000 0.751 10 A CB 0.942 19.553 19.000 -0.648 0.000 1.203 10 A HN 0.615 nan 8.150 nan 0.000 0.452 11 I N 3.104 123.602 120.570 -0.121 0.000 2.337 11 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 11 I C 0.499 176.609 176.117 -0.012 0.000 1.046 11 I CA -0.164 61.122 61.300 -0.023 0.000 1.324 11 I CB 0.970 38.980 38.000 0.017 0.000 1.409 11 I HN 0.633 nan 8.210 nan 0.000 0.494 12 K N 7.416 127.825 120.400 0.014 0.000 2.230 12 K HA 0.132 4.451 4.320 -0.000 0.000 0.253 12 K C -1.515 175.089 176.600 0.007 0.000 1.008 12 K CA -1.208 55.071 56.287 -0.014 0.000 0.910 12 K CB 0.194 32.720 32.500 0.044 0.000 0.994 12 K HN 0.238 nan 8.250 nan 0.000 0.495 13 P HA -0.240 nan 4.420 nan 0.000 0.216 13 P C 0.571 177.930 177.300 0.098 0.000 1.150 13 P CA 1.487 64.591 63.100 0.007 0.000 0.843 13 P CB 0.016 31.688 31.700 -0.046 0.000 0.787 14 D N -0.832 119.680 120.400 0.186 0.000 2.144 14 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 14 D C 2.201 178.562 176.300 0.103 0.000 0.984 14 D CA 1.725 55.830 54.000 0.175 0.000 0.834 14 D CB -1.540 39.397 40.800 0.229 0.000 0.955 14 D HN 0.171 nan 8.370 nan 0.000 0.465 15 G N 0.889 109.745 108.800 0.093 0.000 2.402 15 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 15 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 15 G C 1.917 176.837 174.900 0.034 0.000 1.162 15 G CA 1.173 46.299 45.100 0.043 0.000 0.777 15 G HN 0.303 nan 8.290 nan 0.000 0.539 16 V N 0.508 120.465 119.914 0.072 0.000 2.270 16 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 16 V C 2.928 179.066 176.094 0.073 0.000 1.043 16 V CA 1.784 64.144 62.300 0.099 0.000 1.014 16 V CB -0.487 31.453 31.823 0.195 0.000 0.645 16 V HN 0.293 nan 8.190 nan 0.000 0.447 17 Q N 0.080 119.924 119.800 0.073 0.000 2.170 17 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 17 Q C 2.214 178.236 176.000 0.036 0.000 0.976 17 Q CA 1.220 57.060 55.803 0.060 0.000 0.858 17 Q CB -0.230 28.549 28.738 0.067 0.000 0.907 17 Q HN 0.611 nan 8.270 nan 0.000 0.433 18 R N -0.592 119.922 120.500 0.024 0.000 2.310 18 R HA 0.126 4.465 4.340 -0.000 0.000 0.202 18 R C 0.766 177.045 176.300 -0.035 0.000 0.933 18 R CA 0.491 56.591 56.100 -0.001 0.000 1.054 18 R CB 0.324 30.623 30.300 -0.001 0.000 0.985 18 R HN 0.278 nan 8.270 nan 0.000 0.489 19 G N 1.303 110.085 108.800 -0.030 0.000 2.212 19 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.255 19 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.255 19 G C 0.303 175.147 174.900 -0.094 0.000 1.062 19 G CA -0.200 44.872 45.100 -0.046 0.000 0.815 19 G HN 0.318 nan 8.290 nan 0.000 0.497 20 L N -0.265 120.887 121.223 -0.119 0.000 2.728 20 L HA 0.172 4.512 4.340 -0.000 0.000 0.238 20 L C 2.485 179.287 176.870 -0.112 0.000 1.143 20 L CA -0.131 54.586 54.840 -0.205 0.000 0.937 20 L CB 0.374 42.237 42.059 -0.327 0.000 1.225 20 L HN 0.207 nan 8.230 nan 0.000 0.507 21 V N 0.547 120.431 119.914 -0.049 0.000 2.255 21 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 21 V C 2.582 178.683 176.094 0.012 0.000 1.051 21 V CA 2.374 64.670 62.300 -0.007 0.000 1.018 21 V CB -1.099 30.719 31.823 -0.009 0.000 0.641 21 V HN 0.589 nan 8.190 nan 0.000 0.445 22 G N -0.669 108.128 108.800 -0.003 0.000 2.402 22 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 22 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 22 G C 1.455 176.379 174.900 0.039 0.000 1.162 22 G CA 0.664 45.779 45.100 0.024 0.000 0.777 22 G HN 0.512 nan 8.290 nan 0.000 0.539 23 E N 0.503 120.702 120.200 -0.003 0.000 2.049 23 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 23 E C 2.588 179.231 176.600 0.073 0.000 1.007 23 E CA 1.000 57.408 56.400 0.014 0.000 0.809 23 E CB -0.280 29.357 29.700 -0.104 0.000 0.749 23 E HN 0.504 nan 8.360 nan 0.000 0.450 24 I N 0.905 121.511 120.570 0.059 0.000 2.127 24 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 24 I C 2.583 178.834 176.117 0.224 0.000 1.075 24 I CA 1.052 62.439 61.300 0.145 0.000 1.334 24 I CB -0.311 37.752 38.000 0.106 0.000 1.040 24 I HN 0.046 nan 8.210 nan 0.000 0.405 25 I N 0.708 121.398 120.570 0.201 0.000 2.208 25 I HA -0.339 3.830 4.170 -0.000 0.000 0.245 25 I C 2.638 178.912 176.117 0.261 0.000 1.097 25 I CA 1.470 62.950 61.300 0.300 0.000 1.363 25 I CB -0.408 37.764 38.000 0.288 0.000 1.051 25 I HN 0.213 nan 8.210 nan 0.000 0.413 26 K N 1.176 121.679 120.400 0.172 0.000 2.103 26 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 26 K C 2.285 178.932 176.600 0.078 0.000 1.048 26 K CA 1.392 57.754 56.287 0.125 0.000 0.930 26 K CB -0.020 32.532 32.500 0.088 0.000 0.716 26 K HN 0.235 nan 8.250 nan 0.000 0.444 27 R N -0.693 119.845 120.500 0.064 0.000 2.096 27 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 27 R C 2.221 178.392 176.300 -0.214 0.000 1.127 27 R CA 1.645 57.706 56.100 -0.065 0.000 0.968 27 R CB -0.280 29.978 30.300 -0.070 0.000 0.861 27 R HN 0.212 nan 8.270 nan 0.000 0.440 28 F N 0.945 120.727 119.950 -0.281 0.000 2.163 28 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 28 F C 2.329 177.952 175.800 -0.296 0.000 1.094 28 F CA 1.113 58.792 58.000 -0.535 0.000 1.290 28 F CB -0.108 37.918 39.000 -1.623 0.000 1.017 28 F HN 0.002 nan 8.300 nan 0.000 0.483 29 E N 0.219 120.478 120.200 0.098 0.000 2.038 29 E HA -0.304 4.045 4.350 -0.000 0.000 0.195 29 E C 2.205 178.863 176.600 0.096 0.000 1.000 29 E CA 1.636 58.185 56.400 0.247 0.000 0.803 29 E CB -0.432 29.437 29.700 0.281 0.000 0.750 29 E HN 0.572 nan 8.360 nan 0.000 0.448 30 Q N 1.108 120.920 119.800 0.020 0.000 2.291 30 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 30 Q C 1.878 177.810 176.000 -0.113 0.000 0.970 30 Q CA 1.285 57.069 55.803 -0.031 0.000 0.876 30 Q CB -0.082 28.636 28.738 -0.033 0.000 0.935 30 Q HN -0.064 nan 8.270 nan 0.000 0.455 31 K N 0.693 120.979 120.400 -0.189 0.000 2.283 31 K HA -0.023 4.296 4.320 -0.000 0.000 0.202 31 K C 1.006 177.339 176.600 -0.446 0.000 1.048 31 K CA 1.454 57.531 56.287 -0.350 0.000 0.948 31 K CB -0.277 31.941 32.500 -0.469 0.000 0.742 31 K HN 0.503 nan 8.250 nan 0.000 0.458 32 G N -1.312 107.322 108.800 -0.276 0.000 2.148 32 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.203 32 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.203 32 G C -0.241 174.617 174.900 -0.071 0.000 0.993 32 G CA -0.176 44.810 45.100 -0.190 0.000 0.661 32 G HN 0.117 nan 8.290 nan 0.000 0.518 33 F N 0.752 120.813 119.950 0.185 0.000 2.382 33 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 33 F C 1.115 177.236 175.800 0.536 0.000 1.121 33 F CA -0.968 57.240 58.000 0.347 0.000 1.183 33 F CB 0.839 40.050 39.000 0.351 0.000 1.207 33 F HN 0.084 nan 8.300 nan 0.000 0.555 34 R N 2.516 123.423 120.500 0.679 0.000 2.265 34 R HA 0.447 4.786 4.340 -0.000 0.000 0.319 34 R C -1.103 175.326 176.300 0.215 0.000 1.006 34 R CA -0.986 55.339 56.100 0.375 0.000 0.880 34 R CB 0.705 31.054 30.300 0.082 0.000 1.077 34 R HN 0.625 nan 8.270 nan 0.000 0.454 35 L N 5.826 126.979 121.223 -0.115 0.000 2.418 35 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 35 L C 0.110 176.828 176.870 -0.254 0.000 1.135 35 L CA 0.528 54.927 54.840 -0.734 0.000 0.870 35 L CB 1.468 43.037 42.059 -0.816 0.000 1.154 35 L HN 0.636 nan 8.230 nan 0.000 0.462 36 V N 4.648 124.357 119.914 -0.343 0.000 2.922 36 V HA 0.504 4.624 4.120 -0.000 0.000 0.242 36 V C 0.715 176.663 176.094 -0.244 0.000 1.094 36 V CA 0.792 62.982 62.300 -0.183 0.000 1.106 36 V CB -0.141 31.573 31.823 -0.181 0.000 0.799 36 V HN 0.905 nan 8.190 nan 0.000 0.474 37 A N -0.014 122.554 122.820 -0.421 0.000 2.594 37 A HA 0.869 5.189 4.320 -0.000 0.000 0.295 37 A C -1.161 176.194 177.584 -0.382 0.000 1.071 37 A CA -0.369 51.376 52.037 -0.487 0.000 0.685 37 A CB 2.177 20.588 19.000 -0.982 0.000 1.285 37 A HN 0.162 nan 8.150 nan 0.000 0.405 38 M N 1.815 121.373 119.600 -0.070 0.000 2.333 38 M HA 0.514 4.994 4.480 -0.000 0.000 0.286 38 M C -1.764 174.708 176.300 0.286 0.000 1.113 38 M CA -0.269 55.113 55.300 0.138 0.000 0.959 38 M CB 1.837 34.427 32.600 -0.018 0.000 1.776 38 M HN 0.941 nan 8.290 nan 0.000 0.492 39 K N 2.315 122.920 120.400 0.342 0.000 2.548 39 K HA 0.656 4.975 4.320 -0.000 0.000 0.282 39 K C -2.204 174.560 176.600 0.274 0.000 1.006 39 K CA -0.864 55.580 56.287 0.262 0.000 0.892 39 K CB 2.225 34.859 32.500 0.224 0.000 1.499 39 K HN 0.509 nan 8.250 nan 0.000 0.433 40 F N 2.274 122.256 119.950 0.054 0.000 2.536 40 F HA 0.629 5.156 4.527 -0.000 0.000 0.322 40 F C -1.614 174.202 175.800 0.026 0.000 1.144 40 F CA -0.621 57.401 58.000 0.037 0.000 0.924 40 F CB 1.378 40.393 39.000 0.025 0.000 1.181 40 F HN 0.666 nan 8.300 nan 0.000 0.438 41 L N 3.236 124.225 121.223 -0.389 0.000 2.775 41 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 41 L C -1.668 174.993 176.870 -0.349 0.000 1.017 41 L CA -1.234 53.416 54.840 -0.316 0.000 0.891 41 L CB 2.046 44.019 42.059 -0.144 0.000 1.482 41 L HN 0.648 nan 8.230 nan 0.000 0.410 42 R N 1.893 122.233 120.500 -0.267 0.000 2.205 42 R HA 0.692 5.032 4.340 -0.000 0.000 0.342 42 R C -0.250 175.959 176.300 -0.153 0.000 1.058 42 R CA 0.003 55.987 56.100 -0.192 0.000 0.904 42 R CB 1.145 31.350 30.300 -0.159 0.000 1.089 42 R HN 0.896 nan 8.270 nan 0.000 0.471 43 A N 3.478 126.239 122.820 -0.099 0.000 2.440 43 A HA 0.179 4.499 4.320 -0.000 0.000 0.251 43 A C 0.324 177.836 177.584 -0.121 0.000 1.089 43 A CA -0.228 51.732 52.037 -0.129 0.000 0.779 43 A CB 0.422 19.436 19.000 0.023 0.000 1.022 43 A HN 0.900 nan 8.150 nan 0.000 0.492 44 S N 1.803 117.405 115.700 -0.164 0.000 2.584 44 S HA 0.106 4.575 4.470 -0.000 0.000 0.270 44 S C 0.711 175.281 174.600 -0.049 0.000 1.346 44 S CA 0.290 58.429 58.200 -0.101 0.000 1.018 44 S CB 0.573 63.705 63.200 -0.113 0.000 0.899 44 S HN 0.723 nan 8.310 nan 0.000 0.542 45 E N 0.427 120.605 120.200 -0.037 0.000 2.118 45 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 45 E C 1.870 178.469 176.600 -0.001 0.000 0.992 45 E CA 1.435 57.823 56.400 -0.019 0.000 0.804 45 E CB -0.135 29.556 29.700 -0.014 0.000 0.741 45 E HN 0.836 nan 8.360 nan 0.000 0.458 46 E N 0.496 120.693 120.200 -0.005 0.000 2.031 46 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 46 E C 1.845 178.440 176.600 -0.009 0.000 0.994 46 E CA 1.679 58.081 56.400 0.004 0.000 0.800 46 E CB -0.352 29.342 29.700 -0.011 0.000 0.752 46 E HN 0.286 nan 8.360 nan 0.000 0.447 47 H N -0.233 118.731 119.070 -0.177 0.000 2.357 47 H HA -0.107 4.448 4.556 -0.000 0.000 0.296 47 H C 1.974 177.144 175.328 -0.263 0.000 1.108 47 H CA 2.217 58.078 56.048 -0.312 0.000 1.273 47 H CB -0.274 29.211 29.762 -0.461 0.000 1.367 47 H HN 0.203 nan 8.280 nan 0.000 0.498 48 L N -0.097 121.072 121.223 -0.090 0.000 2.109 48 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 48 L C 2.671 179.612 176.870 0.118 0.000 1.086 48 L CA 1.431 56.266 54.840 -0.008 0.000 0.760 48 L CB -0.387 41.693 42.059 0.034 0.000 0.910 48 L HN 0.265 nan 8.230 nan 0.000 0.437 49 K N -0.302 120.170 120.400 0.121 0.000 2.057 49 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 49 K C 2.232 178.975 176.600 0.237 0.000 1.049 49 K CA 1.282 57.754 56.287 0.308 0.000 0.931 49 K CB 0.105 32.763 32.500 0.263 0.000 0.714 49 K HN 0.228 nan 8.250 nan 0.000 0.440 50 Q N -0.222 119.610 119.800 0.054 0.000 2.084 50 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 50 Q C 2.055 178.030 176.000 -0.043 0.000 0.978 50 Q CA 1.766 57.551 55.803 -0.029 0.000 0.844 50 Q CB -0.677 27.979 28.738 -0.137 0.000 0.898 50 Q HN 0.572 nan 8.270 nan 0.000 0.426 51 H N -0.696 118.249 119.070 -0.209 0.000 2.387 51 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 51 H C 0.240 175.480 175.328 -0.147 0.000 1.099 51 H CA 1.498 57.404 56.048 -0.238 0.000 1.315 51 H CB 0.057 29.636 29.762 -0.306 0.000 1.380 51 H HN 0.145 nan 8.280 nan 0.000 0.513 52 Y N -0.695 119.712 120.300 0.178 0.000 2.756 52 Y HA 0.162 4.712 4.550 -0.000 0.000 0.300 52 Y C 1.250 177.298 175.900 0.247 0.000 1.113 52 Y CA -0.542 57.701 58.100 0.238 0.000 1.291 52 Y CB -0.203 38.508 38.460 0.418 0.000 1.175 52 Y HN 0.238 nan 8.280 nan 0.000 0.534 53 I N 1.417 122.114 120.570 0.212 0.000 2.264 53 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 53 I C 2.263 178.383 176.117 0.005 0.000 1.111 53 I CA 1.854 63.203 61.300 0.082 0.000 1.382 53 I CB -0.212 37.801 38.000 0.022 0.000 1.060 53 I HN 0.373 nan 8.210 nan 0.000 0.418 54 D N 0.089 120.521 120.400 0.052 0.000 2.311 54 D HA -0.223 4.416 4.640 -0.000 0.000 0.212 54 D C 1.672 177.972 176.300 -0.000 0.000 0.972 54 D CA 1.221 55.237 54.000 0.027 0.000 0.887 54 D CB -0.460 40.379 40.800 0.065 0.000 0.915 54 D HN 0.435 nan 8.370 nan 0.000 0.497 55 L N 0.216 121.455 121.223 0.026 0.000 2.728 55 L HA 0.148 4.488 4.340 -0.000 0.000 0.238 55 L C 2.322 178.912 176.870 -0.467 0.000 1.143 55 L CA -0.252 54.563 54.840 -0.041 0.000 0.937 55 L CB 0.049 42.255 42.059 0.245 0.000 1.225 55 L HN -0.018 nan 8.230 nan 0.000 0.507 56 K N -0.375 119.565 120.400 -0.767 0.000 2.160 56 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 56 K C 0.590 176.644 176.600 -0.910 0.000 1.047 56 K CA 1.739 57.136 56.287 -1.483 0.000 0.930 56 K CB -0.078 31.962 32.500 -0.767 0.000 0.720 56 K HN 0.231 nan 8.250 nan 0.000 0.450 57 D N 0.505 120.615 120.400 -0.484 0.000 2.340 57 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 57 D C -0.086 176.057 176.300 -0.261 0.000 1.081 57 D CA 0.017 53.841 54.000 -0.294 0.000 0.842 57 D CB 0.305 40.989 40.800 -0.193 0.000 0.934 57 D HN 0.110 nan 8.370 nan 0.000 0.511 58 R N 1.069 121.349 120.500 -0.367 0.000 2.539 58 R HA 0.162 4.502 4.340 -0.000 0.000 0.275 58 R C -1.455 174.597 176.300 -0.413 0.000 1.077 58 R CA -1.611 54.202 56.100 -0.479 0.000 1.097 58 R CB -0.320 29.392 30.300 -0.980 0.000 1.018 58 R HN -0.093 nan 8.270 nan 0.000 0.483 59 P HA -0.113 nan 4.420 nan 0.000 0.218 59 P C 0.856 178.135 177.300 -0.036 0.000 1.149 59 P CA 1.238 64.280 63.100 -0.097 0.000 0.817 59 P CB -0.067 31.636 31.700 0.004 0.000 0.785 60 F N -3.382 116.620 119.950 0.086 0.000 2.780 60 F HA 0.214 4.741 4.527 -0.000 0.000 0.299 60 F C 1.827 177.688 175.800 0.102 0.000 1.146 60 F CA -0.544 57.499 58.000 0.071 0.000 1.428 60 F CB -1.622 37.400 39.000 0.037 0.000 1.115 60 F HN -0.211 nan 8.300 nan 0.000 0.583 61 F N 3.096 122.915 119.950 -0.217 0.000 2.095 61 F HA 0.006 4.532 4.527 -0.000 0.000 0.298 61 F C -0.669 175.165 175.800 0.056 0.000 1.104 61 F CA 1.384 59.343 58.000 -0.068 0.000 1.232 61 F CB -1.587 37.301 39.000 -0.187 0.000 0.987 61 F HN -0.079 nan 8.300 nan 0.000 0.475 62 P HA -0.134 nan 4.420 nan 0.000 0.215 62 P C 1.757 179.055 177.300 -0.003 0.000 1.157 62 P CA 2.314 65.425 63.100 0.019 0.000 0.874 62 P CB -0.564 31.187 31.700 0.084 0.000 0.790 63 G N -0.226 108.611 108.800 0.063 0.000 2.422 63 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 63 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 63 G C 1.450 176.421 174.900 0.118 0.000 1.146 63 G CA 0.498 45.649 45.100 0.085 0.000 0.769 63 G HN 0.211 nan 8.290 nan 0.000 0.547 64 L N 1.015 122.307 121.223 0.115 0.000 2.017 64 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 64 L C 2.860 179.754 176.870 0.040 0.000 1.073 64 L CA 1.606 56.527 54.840 0.136 0.000 0.745 64 L CB -0.767 41.337 42.059 0.076 0.000 0.894 64 L HN 0.083 nan 8.230 nan 0.000 0.432 65 V N -0.108 119.704 119.914 -0.170 0.000 2.427 65 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 65 V C 2.712 178.776 176.094 -0.051 0.000 1.051 65 V CA 1.599 63.798 62.300 -0.169 0.000 1.048 65 V CB -0.739 30.872 31.823 -0.354 0.000 0.666 65 V HN 0.420 nan 8.190 nan 0.000 0.456 66 K N -0.398 119.998 120.400 -0.007 0.000 2.001 66 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 66 K C 2.229 178.877 176.600 0.079 0.000 1.048 66 K CA 1.834 58.141 56.287 0.033 0.000 0.932 66 K CB -0.601 31.928 32.500 0.047 0.000 0.715 66 K HN 0.588 nan 8.250 nan 0.000 0.437 67 Y N 1.718 122.019 120.300 0.002 0.000 2.114 67 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 67 Y C 2.020 177.940 175.900 0.034 0.000 1.165 67 Y CA 1.636 59.747 58.100 0.018 0.000 1.148 67 Y CB -0.414 38.058 38.460 0.019 0.000 0.972 67 Y HN -0.063 nan 8.280 nan 0.000 0.504 68 M N 0.786 120.194 119.600 -0.319 0.000 2.374 68 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 68 M C 1.786 177.993 176.300 -0.155 0.000 1.067 68 M CA 1.373 56.457 55.300 -0.361 0.000 1.103 68 M CB -1.215 31.313 32.600 -0.120 0.000 1.402 68 M HN 0.594 nan 8.290 nan 0.000 0.444 69 N N 0.212 118.862 118.700 -0.083 0.000 2.299 69 N HA -0.045 4.695 4.740 -0.000 0.000 0.187 69 N C 1.213 176.697 175.510 -0.043 0.000 1.099 69 N CA 0.685 53.702 53.050 -0.054 0.000 0.867 69 N CB 0.390 38.855 38.487 -0.037 0.000 0.974 69 N HN 0.290 nan 8.380 nan 0.000 0.477 70 S N -1.016 114.668 115.700 -0.027 0.000 2.515 70 S HA 0.223 4.693 4.470 -0.000 0.000 0.231 70 S C 0.882 175.481 174.600 -0.001 0.000 0.987 70 S CA 0.334 58.540 58.200 0.011 0.000 0.936 70 S CB 0.188 63.431 63.200 0.071 0.000 0.766 70 S HN 0.346 nan 8.310 nan 0.000 0.528 71 G N 0.874 109.654 108.800 -0.034 0.000 2.559 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 71 G C -3.517 171.321 174.900 -0.103 0.000 1.424 71 G CA -1.285 43.790 45.100 -0.041 0.000 0.786 71 G HN 0.044 nan 8.290 nan 0.000 0.485 72 P HA 0.419 nan 4.420 nan 0.000 0.272 72 P C -0.645 176.503 177.300 -0.252 0.000 1.230 72 P CA -0.187 62.684 63.100 -0.382 0.000 0.788 72 P CB 1.804 32.992 31.700 -0.854 0.000 0.949 73 V N 1.612 121.363 119.914 -0.271 0.000 2.823 73 V HA 0.228 4.347 4.120 -0.000 0.000 0.312 73 V C -0.177 175.920 176.094 0.004 0.000 1.072 73 V CA -0.922 61.329 62.300 -0.082 0.000 0.937 73 V CB 2.603 34.408 31.823 -0.030 0.000 1.013 73 V HN 0.213 nan 8.190 nan 0.000 0.430 74 V N 4.261 124.241 119.914 0.110 0.000 2.364 74 V HA 0.674 4.794 4.120 -0.000 0.000 0.272 74 V C 0.452 176.541 176.094 -0.009 0.000 1.036 74 V CA -0.407 61.991 62.300 0.163 0.000 0.880 74 V CB 1.188 33.116 31.823 0.175 0.000 0.991 74 V HN 0.956 nan 8.190 nan 0.000 0.460 75 A N 7.177 130.017 122.820 0.035 0.000 2.292 75 A HA 0.941 5.261 4.320 -0.000 0.000 0.319 75 A C -0.409 177.313 177.584 0.229 0.000 1.206 75 A CA -0.470 51.555 52.037 -0.020 0.000 0.835 75 A CB 0.716 19.756 19.000 0.065 0.000 1.164 75 A HN 0.832 nan 8.150 nan 0.000 0.505 76 M N 1.898 121.518 119.600 0.033 0.000 2.531 76 M HA 0.446 4.926 4.480 -0.000 0.000 0.286 76 M C -1.356 174.902 176.300 -0.070 0.000 1.232 76 M CA -0.614 54.676 55.300 -0.016 0.000 0.877 76 M CB 2.651 35.169 32.600 -0.137 0.000 1.726 76 M HN 0.304 nan 8.290 nan 0.000 0.463 77 V N 1.179 120.920 119.914 -0.289 0.000 2.448 77 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 77 V C -1.571 174.310 176.094 -0.354 0.000 1.025 77 V CA -0.451 61.726 62.300 -0.205 0.000 0.859 77 V CB 1.381 33.052 31.823 -0.254 0.000 0.988 77 V HN 0.785 nan 8.190 nan 0.000 0.431 78 W N 2.093 123.312 121.300 -0.135 0.000 2.666 78 W HA 0.625 5.284 4.660 -0.000 0.000 0.334 78 W C 0.111 176.585 176.519 -0.075 0.000 1.051 78 W CA -0.436 56.852 57.345 -0.094 0.000 1.224 78 W CB 1.411 30.788 29.460 -0.137 0.000 1.405 78 W HN 0.492 nan 8.180 nan 0.000 0.513 79 E N 1.637 121.981 120.200 0.240 0.000 2.183 79 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 79 E C -0.075 176.728 176.600 0.337 0.000 0.919 79 E CA -0.447 56.060 56.400 0.178 0.000 0.781 79 E CB 1.549 31.305 29.700 0.093 0.000 1.140 79 E HN 0.687 nan 8.360 nan 0.000 0.402 80 G N 2.227 111.198 108.800 0.285 0.000 2.313 80 G HA2 0.162 4.121 3.960 -0.000 0.000 0.296 80 G HA3 0.162 4.121 3.960 -0.000 0.000 0.296 80 G C -1.685 173.444 174.900 0.382 0.000 1.356 80 G CA -1.012 44.390 45.100 0.504 0.000 0.833 80 G HN 0.516 nan 8.290 nan 0.000 0.552 81 L N 1.030 122.535 121.223 0.469 0.000 2.584 81 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 81 L C 1.078 178.131 176.870 0.305 0.000 1.195 81 L CA 1.172 56.211 54.840 0.332 0.000 0.920 81 L CB -0.990 41.305 42.059 0.393 0.000 1.173 81 L HN 0.790 nan 8.230 nan 0.000 0.489 82 N N 1.616 120.425 118.700 0.181 0.000 2.725 82 N HA -0.247 4.492 4.740 -0.000 0.000 0.249 82 N C 0.970 176.546 175.510 0.109 0.000 1.103 82 N CA 0.599 53.729 53.050 0.132 0.000 0.707 82 N CB -1.043 37.521 38.487 0.129 0.000 1.043 82 N HN 0.524 nan 8.380 nan 0.000 0.553 83 V N -0.391 119.543 119.914 0.034 0.000 2.490 83 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 83 V C 1.918 177.917 176.094 -0.158 0.000 1.061 83 V CA 2.135 64.270 62.300 -0.275 0.000 1.064 83 V CB -0.018 31.495 31.823 -0.516 0.000 0.670 83 V HN 0.367 nan 8.190 nan 0.000 0.461 84 V N 0.226 120.115 119.914 -0.041 0.000 2.220 84 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 84 V C 2.611 178.708 176.094 0.006 0.000 1.049 84 V CA 2.556 64.855 62.300 -0.003 0.000 1.003 84 V CB -0.901 30.940 31.823 0.029 0.000 0.634 84 V HN 0.501 nan 8.190 nan 0.000 0.444 85 K N -0.201 120.214 120.400 0.024 0.000 2.032 85 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 85 K C 2.198 178.816 176.600 0.031 0.000 1.048 85 K CA 2.262 58.567 56.287 0.030 0.000 0.927 85 K CB -0.555 31.969 32.500 0.039 0.000 0.712 85 K HN 0.534 nan 8.250 nan 0.000 0.441 86 T N -0.175 114.410 114.554 0.052 0.000 2.857 86 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 86 T C 1.749 176.470 174.700 0.035 0.000 1.048 86 T CA 1.240 63.389 62.100 0.081 0.000 1.139 86 T CB -0.399 68.606 68.868 0.228 0.000 0.874 86 T HN 0.475 nan 8.240 nan 0.000 0.455 87 G N 1.994 110.789 108.800 -0.008 0.000 2.476 87 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 87 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 87 G C 1.723 176.637 174.900 0.024 0.000 1.164 87 G CA 0.541 45.651 45.100 0.018 0.000 0.768 87 G HN 0.394 nan 8.290 nan 0.000 0.560 88 R N -0.199 120.308 120.500 0.011 0.000 2.091 88 R HA -0.053 4.286 4.340 -0.000 0.000 0.238 88 R C 2.702 179.001 176.300 -0.002 0.000 1.136 88 R CA 1.285 57.387 56.100 0.004 0.000 0.959 88 R CB -0.813 29.490 30.300 0.005 0.000 0.856 88 R HN 0.344 nan 8.270 nan 0.000 0.437 89 V N 1.620 121.530 119.914 -0.007 0.000 2.287 89 V HA -0.292 3.827 4.120 -0.000 0.000 0.248 89 V C 2.415 178.484 176.094 -0.041 0.000 1.053 89 V CA 1.893 64.181 62.300 -0.019 0.000 1.027 89 V CB -0.412 31.402 31.823 -0.015 0.000 0.646 89 V HN 0.322 nan 8.190 nan 0.000 0.447 90 M N -0.814 118.743 119.600 -0.071 0.000 2.202 90 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 90 M C 2.050 178.313 176.300 -0.061 0.000 1.063 90 M CA 1.828 57.053 55.300 -0.125 0.000 1.097 90 M CB -0.417 32.003 32.600 -0.300 0.000 1.382 90 M HN 0.285 nan 8.290 nan 0.000 0.413 91 L N -0.852 120.366 121.223 -0.009 0.000 2.109 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 91 L C 1.393 178.276 176.870 0.022 0.000 1.086 91 L CA 0.700 55.563 54.840 0.038 0.000 0.760 91 L CB -0.940 41.149 42.059 0.050 0.000 0.910 91 L HN 0.562 nan 8.230 nan 0.000 0.437 92 G N -0.246 108.555 108.800 0.002 0.000 2.378 92 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.198 92 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.198 92 G C -0.916 173.987 174.900 0.004 0.000 1.223 92 G CA -0.739 44.359 45.100 -0.003 0.000 1.088 92 G HN 0.035 nan 8.290 nan 0.000 0.530 93 E N -0.136 120.067 120.200 0.004 0.000 2.227 93 E HA 0.551 4.900 4.350 -0.000 0.000 0.268 93 E C 1.533 178.141 176.600 0.013 0.000 0.990 93 E CA -0.006 56.398 56.400 0.007 0.000 0.856 93 E CB 1.017 30.718 29.700 0.002 0.000 1.159 93 E HN 0.489 nan 8.360 nan 0.000 0.401 94 T N 1.002 115.566 114.554 0.016 0.000 2.653 94 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 94 T C 0.931 175.630 174.700 -0.002 0.000 1.035 94 T CA 1.576 63.685 62.100 0.015 0.000 1.154 94 T CB -0.213 68.661 68.868 0.011 0.000 0.862 94 T HN 0.279 nan 8.240 nan 0.000 0.441 95 N N 1.628 120.322 118.700 -0.011 0.000 2.414 95 N HA 0.171 4.911 4.740 -0.000 0.000 0.256 95 N C -2.213 173.291 175.510 -0.010 0.000 1.029 95 N CA -2.412 50.626 53.050 -0.021 0.000 0.948 95 N CB 1.628 40.100 38.487 -0.025 0.000 1.102 95 N HN -0.086 nan 8.380 nan 0.000 0.496 96 P HA -0.142 nan 4.420 nan 0.000 0.218 96 P C 0.654 177.948 177.300 -0.011 0.000 1.146 96 P CA 1.185 64.284 63.100 -0.002 0.000 0.813 96 P CB 0.170 31.874 31.700 0.007 0.000 0.778 97 A N -0.321 122.490 122.820 -0.014 0.000 2.019 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 97 A C 1.665 179.239 177.584 -0.015 0.000 1.164 97 A CA 1.805 53.832 52.037 -0.015 0.000 0.644 97 A CB -0.944 18.047 19.000 -0.016 0.000 0.805 97 A HN 0.115 nan 8.150 nan 0.000 0.449 98 D N -0.422 119.970 120.400 -0.014 0.000 2.349 98 D HA 0.137 4.776 4.640 -0.000 0.000 0.214 98 D C -0.109 176.182 176.300 -0.015 0.000 1.063 98 D CA 0.242 54.234 54.000 -0.012 0.000 0.847 98 D CB 0.298 41.093 40.800 -0.008 0.000 0.933 98 D HN 0.200 nan 8.370 nan 0.000 0.513 99 S N 1.342 117.032 115.700 -0.017 0.000 2.499 99 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 99 S C 0.435 175.014 174.600 -0.034 0.000 1.219 99 S CA -0.658 57.529 58.200 -0.021 0.000 1.062 99 S CB 1.782 64.973 63.200 -0.015 0.000 0.978 99 S HN -0.092 nan 8.310 nan 0.000 0.489 100 K N 2.677 123.053 120.400 -0.039 0.000 2.154 100 K HA 0.377 4.697 4.320 -0.000 0.000 0.264 100 K C -2.648 173.911 176.600 -0.069 0.000 1.008 100 K CA -2.540 53.718 56.287 -0.048 0.000 0.937 100 K CB 0.056 32.530 32.500 -0.043 0.000 1.002 100 K HN 0.271 nan 8.250 nan 0.000 0.469 101 P HA -0.015 nan 4.420 nan 0.000 0.264 101 P C 0.652 177.890 177.300 -0.103 0.000 1.183 101 P CA 0.867 63.905 63.100 -0.102 0.000 0.763 101 P CB 0.396 32.044 31.700 -0.086 0.000 0.807 102 G N 1.269 109.988 108.800 -0.135 0.000 2.254 102 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 102 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 102 G C 0.368 175.198 174.900 -0.117 0.000 1.003 102 G CA 0.238 45.265 45.100 -0.121 0.000 0.622 102 G HN 0.828 nan 8.290 nan 0.000 0.507 103 T N -0.829 113.660 114.554 -0.109 0.000 2.874 103 T HA 0.713 5.062 4.350 -0.000 0.000 0.281 103 T C 1.730 176.382 174.700 -0.080 0.000 0.994 103 T CA -0.086 61.966 62.100 -0.080 0.000 1.015 103 T CB 1.643 70.480 68.868 -0.052 0.000 1.028 103 T HN 0.227 nan 8.240 nan 0.000 0.523 104 I N 0.591 121.168 120.570 0.012 0.000 2.179 104 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 104 I C 3.070 179.281 176.117 0.155 0.000 1.088 104 I CA 1.356 62.753 61.300 0.162 0.000 1.357 104 I CB -0.295 37.837 38.000 0.220 0.000 1.051 104 I HN 0.672 nan 8.210 nan 0.000 0.409 105 R N 0.466 121.019 120.500 0.087 0.000 2.115 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 105 R C 2.420 178.722 176.300 0.004 0.000 1.100 105 R CA 1.181 57.326 56.100 0.074 0.000 0.980 105 R CB -0.638 29.696 30.300 0.056 0.000 0.875 105 R HN 0.445 nan 8.270 nan 0.000 0.445 106 G N 1.239 110.009 108.800 -0.050 0.000 2.418 106 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 106 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 106 G C 0.875 175.677 174.900 -0.163 0.000 1.158 106 G CA 0.962 46.009 45.100 -0.088 0.000 0.771 106 G HN 0.206 nan 8.290 nan 0.000 0.545 107 D N -0.483 119.729 120.400 -0.314 0.000 2.213 107 D HA 0.063 4.702 4.640 -0.000 0.000 0.205 107 D C 1.605 177.564 176.300 -0.568 0.000 0.961 107 D CA 0.582 54.217 54.000 -0.609 0.000 0.853 107 D CB 0.022 40.150 40.800 -1.121 0.000 0.967 107 D HN 0.381 nan 8.370 nan 0.000 0.496 108 F N -0.229 119.725 119.950 0.007 0.000 2.740 108 F HA 0.171 4.697 4.527 -0.000 0.000 0.304 108 F C 1.123 176.931 175.800 0.014 0.000 1.098 108 F CA -0.610 57.398 58.000 0.014 0.000 1.258 108 F CB 0.163 39.177 39.000 0.023 0.000 1.061 108 F HN -0.016 nan 8.300 nan 0.000 0.598 109 C N -1.344 118.050 119.300 0.157 0.000 3.259 109 C HA 0.732 5.191 4.460 -0.000 0.000 0.328 109 C C 1.007 176.023 174.990 0.043 0.000 1.425 109 C CA -0.761 58.316 59.018 0.098 0.000 1.465 109 C CB 1.308 29.109 27.740 0.102 0.000 1.890 109 C HN 0.302 nan 8.230 nan 0.000 0.450 110 I N -0.578 120.006 120.570 0.024 0.000 4.228 110 I HA 0.201 4.371 4.170 -0.000 0.000 0.298 110 I C 0.626 176.736 176.117 -0.013 0.000 1.206 110 I CA 0.311 61.613 61.300 0.003 0.000 1.322 110 I CB 0.061 38.062 38.000 0.002 0.000 1.411 110 I HN 0.733 nan 8.210 nan 0.000 0.454 111 Q N 1.062 120.847 119.800 -0.024 0.000 2.342 111 Q HA 0.264 4.603 4.340 -0.000 0.000 0.267 111 Q C 0.470 176.429 176.000 -0.068 0.000 1.038 111 Q CA -0.214 55.559 55.803 -0.050 0.000 0.832 111 Q CB 3.438 32.138 28.738 -0.064 0.000 1.323 111 Q HN 0.048 nan 8.270 nan 0.000 0.448 112 V N 3.373 123.236 119.914 -0.085 0.000 2.490 112 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 112 V C 1.341 177.346 176.094 -0.147 0.000 1.061 112 V CA 2.669 64.907 62.300 -0.104 0.000 1.064 112 V CB -0.270 31.475 31.823 -0.131 0.000 0.670 112 V HN 0.957 nan 8.190 nan 0.000 0.461 113 G N -0.311 108.373 108.800 -0.193 0.000 2.744 113 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.211 113 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.211 113 G C 0.851 175.446 174.900 -0.509 0.000 1.143 113 G CA -0.144 44.777 45.100 -0.298 0.000 0.788 113 G HN 0.408 nan 8.290 nan 0.000 0.534 114 R N 0.853 121.176 120.500 -0.296 0.000 2.644 114 R HA 0.135 4.475 4.340 -0.000 0.000 0.271 114 R C -0.337 175.955 176.300 -0.013 0.000 1.687 114 R CA -0.363 55.600 56.100 -0.230 0.000 1.655 114 R CB 0.244 30.436 30.300 -0.180 0.000 1.285 114 R HN 0.377 nan 8.270 nan 0.000 0.643 115 N N 1.688 120.434 118.700 0.076 0.000 2.328 115 N HA 0.020 4.760 4.740 -0.000 0.000 0.247 115 N C 1.156 176.756 175.510 0.149 0.000 1.165 115 N CA -0.213 52.895 53.050 0.096 0.000 0.873 115 N CB -0.357 38.170 38.487 0.067 0.000 1.125 115 N HN 0.607 nan 8.380 nan 0.000 0.513 116 I N -3.827 116.853 120.570 0.184 0.000 3.627 116 I HA -0.375 3.795 4.170 -0.000 0.000 0.181 116 I C -0.492 175.708 176.117 0.138 0.000 0.402 116 I CA 1.390 62.787 61.300 0.163 0.000 1.255 116 I CB -1.399 36.675 38.000 0.123 0.000 1.071 116 I HN 0.259 nan 8.210 nan 0.000 0.266 117 I N -0.394 120.265 120.570 0.148 0.000 2.918 117 I HA 0.550 4.720 4.170 -0.000 0.000 0.301 117 I C -0.943 175.269 176.117 0.158 0.000 1.312 117 I CA -0.805 60.564 61.300 0.116 0.000 1.007 117 I CB 2.112 40.170 38.000 0.097 0.000 1.281 117 I HN 0.276 nan 8.210 nan 0.000 0.440 118 H N 4.216 123.304 119.070 0.030 0.000 2.538 118 H HA 0.808 5.363 4.556 -0.000 0.000 0.353 118 H C -0.879 174.453 175.328 0.006 0.000 1.109 118 H CA -0.281 55.814 56.048 0.079 0.000 1.192 118 H CB 2.031 31.859 29.762 0.110 0.000 1.555 118 H HN 0.694 nan 8.280 nan 0.000 0.518 119 G N 2.309 110.683 108.800 -0.709 0.000 2.591 119 G HA2 0.388 4.348 3.960 -0.000 0.000 0.306 119 G HA3 0.388 4.348 3.960 -0.000 0.000 0.306 119 G C -1.022 173.554 174.900 -0.539 0.000 1.334 119 G CA -0.873 43.939 45.100 -0.480 0.000 0.981 119 G HN 0.688 nan 8.290 nan 0.000 0.491 120 S N 0.580 116.225 115.700 -0.091 0.000 2.552 120 S HA 0.087 4.557 4.470 -0.000 0.000 0.289 120 S C 1.036 175.659 174.600 0.039 0.000 1.304 120 S CA 0.268 58.539 58.200 0.119 0.000 1.063 120 S CB 1.168 64.492 63.200 0.206 0.000 0.848 120 S HN 0.809 nan 8.310 nan 0.000 0.499 121 D N 0.171 120.613 120.400 0.070 0.000 2.350 121 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 121 D C 0.516 176.849 176.300 0.055 0.000 1.031 121 D CA 0.098 54.130 54.000 0.054 0.000 0.861 121 D CB -0.002 40.840 40.800 0.071 0.000 0.926 121 D HN 0.433 nan 8.370 nan 0.000 0.520 122 S N -1.943 113.796 115.700 0.065 0.000 2.615 122 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 122 S C 0.617 175.255 174.600 0.063 0.000 1.161 122 S CA -0.460 57.774 58.200 0.056 0.000 0.817 122 S CB 1.367 64.598 63.200 0.052 0.000 1.131 122 S HN -0.201 nan 8.310 nan 0.000 0.467 123 V N 1.770 121.716 119.914 0.053 0.000 2.407 123 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 123 V C 2.584 178.711 176.094 0.055 0.000 1.055 123 V CA 2.240 64.573 62.300 0.054 0.000 1.049 123 V CB -0.957 30.893 31.823 0.044 0.000 0.662 123 V HN 0.909 nan 8.190 nan 0.000 0.455 124 K N -0.247 120.182 120.400 0.048 0.000 2.057 124 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 124 K C 2.465 179.095 176.600 0.050 0.000 1.050 124 K CA 1.496 57.809 56.287 0.043 0.000 0.935 124 K CB -0.261 32.259 32.500 0.034 0.000 0.715 124 K HN 0.360 nan 8.250 nan 0.000 0.439 125 S N 0.793 116.529 115.700 0.060 0.000 2.370 125 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 125 S C 2.064 176.724 174.600 0.099 0.000 1.033 125 S CA 1.370 59.613 58.200 0.072 0.000 1.011 125 S CB -0.276 62.979 63.200 0.092 0.000 0.852 125 S HN 0.453 nan 8.310 nan 0.000 0.457 126 A N 1.818 124.708 122.820 0.116 0.000 1.877 126 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 126 A C 2.072 179.732 177.584 0.126 0.000 1.186 126 A CA 1.384 53.513 52.037 0.153 0.000 0.620 126 A CB -0.505 18.574 19.000 0.132 0.000 0.822 126 A HN 0.344 nan 8.150 nan 0.000 0.443 127 E N -0.183 120.069 120.200 0.087 0.000 2.150 127 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 127 E C 1.950 178.586 176.600 0.060 0.000 0.985 127 E CA 1.250 57.693 56.400 0.071 0.000 0.814 127 E CB -0.301 29.430 29.700 0.052 0.000 0.752 127 E HN 0.737 nan 8.360 nan 0.000 0.466 128 K N 1.132 121.560 120.400 0.046 0.000 2.025 128 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 128 K C 1.896 178.506 176.600 0.015 0.000 1.049 128 K CA 1.359 57.659 56.287 0.021 0.000 0.933 128 K CB 0.056 32.559 32.500 0.006 0.000 0.714 128 K HN 0.033 nan 8.250 nan 0.000 0.438 129 E N 0.527 120.740 120.200 0.022 0.000 2.072 129 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 129 E C 2.076 178.642 176.600 -0.057 0.000 0.985 129 E CA 1.249 57.628 56.400 -0.034 0.000 0.801 129 E CB -0.060 29.604 29.700 -0.059 0.000 0.750 129 E HN 0.334 nan 8.360 nan 0.000 0.452 130 I N 0.773 121.383 120.570 0.067 0.000 2.179 130 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 130 I C 2.335 178.581 176.117 0.216 0.000 1.088 130 I CA 0.895 62.321 61.300 0.211 0.000 1.357 130 I CB -0.187 37.930 38.000 0.195 0.000 1.051 130 I HN 0.012 nan 8.210 nan 0.000 0.409 131 S N 0.715 116.486 115.700 0.118 0.000 2.382 131 S HA -0.167 4.302 4.470 -0.000 0.000 0.228 131 S C 1.873 176.504 174.600 0.052 0.000 1.027 131 S CA 1.213 59.464 58.200 0.085 0.000 0.991 131 S CB -0.352 62.875 63.200 0.044 0.000 0.823 131 S HN 0.316 nan 8.310 nan 0.000 0.469 132 L N -0.201 121.026 121.223 0.006 0.000 2.056 132 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 132 L C 1.554 178.338 176.870 -0.143 0.000 1.078 132 L CA 1.668 56.433 54.840 -0.125 0.000 0.749 132 L CB -0.527 41.383 42.059 -0.248 0.000 0.901 132 L HN 0.367 nan 8.230 nan 0.000 0.433 133 W N -1.956 119.230 121.300 -0.191 0.000 2.872 133 W HA 0.233 4.893 4.660 -0.000 0.000 0.266 133 W C 0.181 176.431 176.519 -0.450 0.000 1.276 133 W CA -0.260 56.915 57.345 -0.283 0.000 1.471 133 W CB 0.112 29.244 29.460 -0.547 0.000 1.071 133 W HN -0.144 nan 8.180 nan 0.000 0.619 134 F N 0.875 120.946 119.950 0.202 0.000 2.551 134 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 134 F C 0.330 176.174 175.800 0.074 0.000 1.089 134 F CA -1.680 56.403 58.000 0.138 0.000 0.915 134 F CB 1.215 40.299 39.000 0.140 0.000 1.186 134 F HN -0.521 nan 8.300 nan 0.000 0.456 135 K N 3.641 124.183 120.400 0.237 0.000 2.295 135 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 135 K C -1.914 174.775 176.600 0.149 0.000 1.011 135 K CA -1.311 55.061 56.287 0.142 0.000 0.953 135 K CB 0.452 33.009 32.500 0.094 0.000 0.956 135 K HN 0.230 nan 8.250 nan 0.000 0.477 136 P HA -0.279 nan 4.420 nan 0.000 0.217 136 P C 0.906 178.237 177.300 0.053 0.000 1.151 136 P CA 1.387 64.529 63.100 0.069 0.000 0.849 136 P CB 0.113 31.840 31.700 0.046 0.000 0.787 137 E N 0.385 120.618 120.200 0.054 0.000 2.338 137 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 137 E C 1.204 177.831 176.600 0.045 0.000 1.007 137 E CA 1.112 57.537 56.400 0.041 0.000 0.849 137 E CB -0.871 28.852 29.700 0.037 0.000 0.774 137 E HN 0.415 nan 8.360 nan 0.000 0.506 138 E N 0.673 120.919 120.200 0.077 0.000 2.502 138 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 138 E C 0.166 176.748 176.600 -0.031 0.000 1.062 138 E CA -0.048 56.403 56.400 0.086 0.000 0.867 138 E CB 0.136 29.994 29.700 0.263 0.000 0.888 138 E HN 0.260 nan 8.360 nan 0.000 0.510 139 L N 2.181 123.376 121.223 -0.047 0.000 2.259 139 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 139 L C -0.382 176.466 176.870 -0.038 0.000 1.051 139 L CA -0.701 54.078 54.840 -0.102 0.000 0.824 139 L CB 1.147 43.157 42.059 -0.081 0.000 1.206 139 L HN -0.173 nan 8.230 nan 0.000 0.429 140 V N 1.706 121.608 119.914 -0.019 0.000 2.406 140 V HA 0.136 4.256 4.120 -0.000 0.000 0.272 140 V C -0.013 176.166 176.094 0.141 0.000 1.043 140 V CA -0.454 61.884 62.300 0.065 0.000 0.915 140 V CB 1.568 33.434 31.823 0.072 0.000 0.988 140 V HN 0.596 nan 8.190 nan 0.000 0.466 141 D N 4.740 125.207 120.400 0.111 0.000 2.313 141 D HA 0.511 5.150 4.640 -0.000 0.000 0.239 141 D C -0.791 175.623 176.300 0.190 0.000 1.142 141 D CA 0.070 54.117 54.000 0.079 0.000 0.847 141 D CB 0.553 41.367 40.800 0.023 0.000 1.082 141 D HN 0.543 nan 8.370 nan 0.000 0.480 142 Y N 0.526 120.808 120.300 -0.031 0.000 2.689 142 Y HA 0.451 5.001 4.550 -0.000 0.000 0.333 142 Y C -1.312 174.576 175.900 -0.020 0.000 1.208 142 Y CA -1.384 56.703 58.100 -0.022 0.000 1.055 142 Y CB 0.909 39.361 38.460 -0.014 0.000 1.304 142 Y HN 0.102 nan 8.280 nan 0.000 0.455 143 K N 1.599 122.002 120.400 0.005 0.000 2.185 143 K HA 0.562 4.882 4.320 -0.000 0.000 0.269 143 K C -0.869 175.754 176.600 0.038 0.000 0.987 143 K CA -0.593 55.640 56.287 -0.090 0.000 0.865 143 K CB 1.243 33.703 32.500 -0.066 0.000 1.090 143 K HN 0.844 nan 8.250 nan 0.000 0.450 144 S N 3.022 118.723 115.700 0.001 0.000 2.510 144 S HA -0.049 4.421 4.470 -0.000 0.000 0.279 144 S C 1.384 176.104 174.600 0.200 0.000 1.284 144 S CA -0.675 57.618 58.200 0.156 0.000 1.059 144 S CB 0.764 64.075 63.200 0.184 0.000 0.901 144 S HN 0.873 nan 8.310 nan 0.000 0.491 145 C N 3.789 123.211 119.300 0.204 0.000 2.375 145 C HA -0.249 4.211 4.460 -0.000 0.000 0.274 145 C C 2.352 177.485 174.990 0.239 0.000 1.190 145 C CA 1.599 60.733 59.018 0.194 0.000 1.775 145 C CB -1.436 26.406 27.740 0.170 0.000 2.067 145 C HN 0.940 nan 8.230 nan 0.000 0.463 146 A N -1.773 121.195 122.820 0.247 0.000 2.251 146 A HA 0.071 4.391 4.320 -0.000 0.000 0.209 146 A C 1.590 179.333 177.584 0.264 0.000 1.187 146 A CA 1.123 53.331 52.037 0.285 0.000 0.823 146 A CB -1.054 18.069 19.000 0.205 0.000 0.846 146 A HN 0.913 nan 8.150 nan 0.000 0.486 147 H N 0.829 120.001 119.070 0.170 0.000 2.289 147 H HA -0.179 4.376 4.556 -0.000 0.000 0.296 147 H C 1.038 176.464 175.328 0.163 0.000 1.091 147 H CA 2.362 58.529 56.048 0.200 0.000 1.274 147 H CB 0.105 29.945 29.762 0.129 0.000 1.364 147 H HN 0.370 nan 8.280 nan 0.000 0.490 148 D N -1.025 119.423 120.400 0.081 0.000 2.348 148 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 148 D C 1.144 177.212 176.300 -0.388 0.000 0.970 148 D CA 0.638 54.540 54.000 -0.164 0.000 0.889 148 D CB -0.329 40.310 40.800 -0.268 0.000 0.912 148 D HN 0.598 nan 8.370 nan 0.000 0.524 149 W N -0.201 121.098 121.300 -0.003 0.000 3.114 149 W HA 0.098 4.757 4.660 -0.000 0.000 0.279 149 W C 1.712 178.160 176.519 -0.119 0.000 1.277 149 W CA -0.155 57.165 57.345 -0.042 0.000 1.630 149 W CB 0.471 29.918 29.460 -0.022 0.000 1.087 149 W HN -0.214 nan 8.180 nan 0.000 0.637 150 V N -1.605 118.287 119.914 -0.037 0.000 3.263 150 V HA 0.067 4.187 4.120 -0.000 0.000 0.248 150 V C -0.499 175.236 176.094 -0.598 0.000 1.145 150 V CA 0.658 62.766 62.300 -0.320 0.000 1.107 150 V CB -0.416 31.164 31.823 -0.405 0.000 0.797 150 V HN -0.128 nan 8.190 nan 0.000 0.467 151 Y N 1.018 121.161 120.300 -0.262 0.000 2.391 151 Y HA 0.475 5.024 4.550 -0.000 0.000 0.341 151 Y C 0.655 176.451 175.900 -0.173 0.000 0.965 151 Y CA -1.593 56.358 58.100 -0.250 0.000 1.067 151 Y CB 1.130 39.333 38.460 -0.427 0.000 1.199 151 Y HN 0.216 nan 8.280 nan 0.000 0.450 152 E N 0.000 120.225 120.200 0.042 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.406 56.400 0.010 0.000 0.976 152 E CB 0.000 29.704 29.700 0.008 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440