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 2i6k_1_A DATA FIRST_RESID 4 DATA SEQUENCE INTNHLDKQQ VQLLAEXCIL IDENDNKIGA ETKKNCHLNE NIEKGLLHRA DATA SEQUENCE FSVFLFNTEN KLLLQQRSDA KITFPGCFTN TCCSHPLSNP AELEESDALG DATA SEQUENCE VRRAAQRRLK AELGIPLEEV PPEEINYLTR IHYKAQSDGI WGEHEIDYIL DATA SEQUENCE LVRXNVTLNP DPNEIKSYCY VSKEELKELL KKAASGEIKI TPWFKIIAAT DATA SEQUENCE FLFKWWDNLN HLNQFVDHEK IYR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.133 176.117 0.027 0.000 1.063 4 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 4 I CB 0.000 37.976 38.000 -0.041 0.000 1.214 5 N N 0.945 119.679 118.700 0.058 0.000 2.518 5 N HA 0.304 4.854 4.740 -0.318 0.000 0.254 5 N C -0.379 175.189 175.510 0.096 0.000 0.979 5 N CA 0.105 53.189 53.050 0.058 0.000 0.930 5 N CB 1.298 39.805 38.487 0.033 0.000 1.152 5 N HN 0.728 nan 8.380 nan 0.000 0.505 6 T N 0.405 115.014 114.554 0.092 0.000 3.287 6 T HA 0.053 4.213 4.350 -0.318 0.000 0.253 6 T C 1.007 175.725 174.700 0.030 0.000 0.975 6 T CA -0.341 61.836 62.100 0.128 0.000 0.912 6 T CB -0.522 68.438 68.868 0.153 0.000 1.071 6 T HN 0.467 nan 8.240 nan 0.000 0.578 7 N N 0.960 119.622 118.700 -0.064 0.000 2.446 7 N HA -0.041 4.509 4.740 -0.318 0.000 0.179 7 N C 1.255 176.654 175.510 -0.186 0.000 1.054 7 N CA 0.613 53.568 53.050 -0.158 0.000 0.905 7 N CB -0.341 38.010 38.487 -0.226 0.000 0.973 7 N HN 0.657 nan 8.380 nan 0.000 0.448 8 H N -1.084 118.006 119.070 0.033 0.000 2.539 8 H HA 0.287 4.652 4.556 -0.319 0.000 0.267 8 H C -0.268 175.061 175.328 0.003 0.000 0.982 8 H CA 0.039 56.100 56.048 0.021 0.000 1.146 8 H CB 0.274 30.056 29.762 0.033 0.000 1.382 8 H HN 0.146 nan 8.280 nan 0.000 0.577 9 L N -0.014 121.251 121.223 0.071 0.000 2.334 9 L HA 0.228 4.377 4.340 -0.318 0.000 0.272 9 L C 0.032 176.886 176.870 -0.027 0.000 1.020 9 L CA -1.144 53.698 54.840 0.003 0.000 0.812 9 L CB 1.325 43.362 42.059 -0.037 0.000 1.264 9 L HN 0.036 nan 8.230 nan 0.000 0.439 10 D N 0.763 121.133 120.400 -0.051 0.000 2.488 10 D HA -0.031 4.419 4.640 -0.318 0.000 0.238 10 D C 0.892 177.162 176.300 -0.051 0.000 1.138 10 D CA 0.270 54.240 54.000 -0.050 0.000 0.873 10 D CB 0.922 41.685 40.800 -0.062 0.000 1.183 10 D HN 0.400 nan 8.370 nan 0.000 0.458 11 K N 2.167 122.544 120.400 -0.039 0.000 2.057 11 K HA -0.171 3.958 4.320 -0.318 0.000 0.206 11 K C 1.888 178.465 176.600 -0.038 0.000 1.050 11 K CA 1.189 57.455 56.287 -0.034 0.000 0.935 11 K CB -0.005 32.479 32.500 -0.027 0.000 0.715 11 K HN 0.628 nan 8.250 nan 0.000 0.439 12 Q N 0.318 120.093 119.800 -0.041 0.000 2.119 12 Q HA -0.138 4.012 4.340 -0.318 0.000 0.201 12 Q C 2.139 178.107 176.000 -0.054 0.000 0.972 12 Q CA 0.937 56.715 55.803 -0.042 0.000 0.847 12 Q CB 0.049 28.763 28.738 -0.040 0.000 0.903 12 Q HN 0.236 nan 8.270 nan 0.000 0.433 13 Q N 0.053 119.811 119.800 -0.070 0.000 2.119 13 Q HA -0.090 4.060 4.340 -0.318 0.000 0.201 13 Q C 2.236 178.178 176.000 -0.098 0.000 0.972 13 Q CA 0.949 56.694 55.803 -0.097 0.000 0.847 13 Q CB -0.204 28.456 28.738 -0.129 0.000 0.903 13 Q HN 0.248 nan 8.270 nan 0.000 0.433 14 V N 1.320 121.187 119.914 -0.078 0.000 2.358 14 V HA -0.247 3.682 4.120 -0.318 0.000 0.246 14 V C 2.292 178.366 176.094 -0.033 0.000 1.047 14 V CA 1.557 63.824 62.300 -0.055 0.000 1.035 14 V CB -0.464 31.338 31.823 -0.034 0.000 0.658 14 V HN 0.402 nan 8.190 nan 0.000 0.452 15 Q N -0.374 119.407 119.800 -0.032 0.000 2.181 15 Q HA -0.179 3.971 4.340 -0.318 0.000 0.205 15 Q C 2.156 178.142 176.000 -0.022 0.000 0.980 15 Q CA 1.404 57.194 55.803 -0.022 0.000 0.862 15 Q CB -0.248 28.477 28.738 -0.022 0.000 0.905 15 Q HN 0.537 nan 8.270 nan 0.000 0.429 16 L N 0.302 121.504 121.223 -0.034 0.000 2.465 16 L HA -0.092 4.058 4.340 -0.318 0.000 0.224 16 L C 1.869 178.726 176.870 -0.022 0.000 1.145 16 L CA 0.274 55.096 54.840 -0.030 0.000 0.834 16 L CB -0.134 41.899 42.059 -0.044 0.000 0.944 16 L HN 0.243 nan 8.230 nan 0.000 0.451 17 L N -0.339 120.870 121.223 -0.023 0.000 2.456 17 L HA -0.101 4.049 4.340 -0.318 0.000 0.224 17 L C 2.471 179.352 176.870 0.018 0.000 1.148 17 L CA 0.543 55.385 54.840 0.002 0.000 0.825 17 L CB -0.502 41.572 42.059 0.025 0.000 0.937 17 L HN 0.239 nan 8.230 nan 0.000 0.450 18 A N -0.874 121.951 122.820 0.008 0.000 2.218 18 A HA 0.025 4.155 4.320 -0.318 0.000 0.209 18 A C 1.077 178.663 177.584 0.004 0.000 1.168 18 A CA -0.008 52.033 52.037 0.008 0.000 0.804 18 A CB -0.130 18.872 19.000 0.004 0.000 0.834 18 A HN 0.327 nan 8.150 nan 0.000 0.482 22 I N 2.287 122.862 120.570 0.008 0.000 2.337 22 I HA 0.322 4.301 4.170 -0.318 0.000 0.291 22 I C -0.203 175.919 176.117 0.009 0.000 1.046 22 I CA 0.061 61.363 61.300 0.003 0.000 1.324 22 I CB 0.370 38.368 38.000 -0.004 0.000 1.409 22 I HN 0.342 nan 8.210 nan 0.000 0.494 23 L N 7.762 128.981 121.223 -0.008 0.000 2.331 23 L HA 0.511 4.660 4.340 -0.318 0.000 0.278 23 L C 0.067 176.922 176.870 -0.025 0.000 1.106 23 L CA -0.336 54.497 54.840 -0.013 0.000 0.824 23 L CB 0.655 42.703 42.059 -0.017 0.000 1.142 23 L HN 0.586 nan 8.230 nan 0.000 0.443 24 I N -1.019 119.522 120.570 -0.048 0.000 3.002 24 I HA 0.573 4.553 4.170 -0.318 0.000 0.310 24 I C -0.762 175.310 176.117 -0.075 0.000 1.087 24 I CA -1.075 60.191 61.300 -0.058 0.000 1.017 24 I CB 2.077 40.036 38.000 -0.068 0.000 1.226 24 I HN 0.445 nan 8.210 nan 0.000 0.443 25 D N 1.601 121.965 120.400 -0.059 0.000 2.478 25 D HA 0.121 4.570 4.640 -0.318 0.000 0.269 25 D C 0.489 176.731 176.300 -0.098 0.000 1.232 25 D CA -0.312 53.654 54.000 -0.057 0.000 1.059 25 D CB 0.521 41.306 40.800 -0.026 0.000 1.104 25 D HN 0.666 nan 8.370 nan 0.000 0.566 26 E N -1.137 119.018 120.200 -0.075 0.000 2.401 26 E HA -0.114 4.046 4.350 -0.318 0.000 0.199 26 E C 0.352 176.901 176.600 -0.084 0.000 1.023 26 E CA 0.620 56.955 56.400 -0.108 0.000 0.859 26 E CB -0.401 29.300 29.700 0.002 0.000 0.780 26 E HN 0.452 nan 8.360 nan 0.000 0.523 27 N N 0.739 119.410 118.700 -0.048 0.000 2.238 27 N HA -0.016 4.533 4.740 -0.318 0.000 0.222 27 N C -0.507 174.993 175.510 -0.017 0.000 1.133 27 N CA -0.094 52.943 53.050 -0.023 0.000 0.854 27 N CB 0.632 39.118 38.487 -0.002 0.000 1.041 27 N HN -0.059 nan 8.380 nan 0.000 0.510 28 D N 0.438 120.815 120.400 -0.038 0.000 2.981 28 D HA -0.179 4.270 4.640 -0.318 0.000 0.223 28 D C -1.137 175.174 176.300 0.018 0.000 1.151 28 D CA 0.726 54.725 54.000 -0.001 0.000 0.827 28 D CB -1.763 39.062 40.800 0.042 0.000 1.101 28 D HN 0.416 nan 8.370 nan 0.000 0.426 29 N N 0.833 119.533 118.700 -0.001 0.000 2.499 29 N HA 0.138 4.687 4.740 -0.318 0.000 0.281 29 N C -0.191 175.315 175.510 -0.007 0.000 1.098 29 N CA -0.653 52.399 53.050 0.003 0.000 0.979 29 N CB 0.935 39.423 38.487 0.001 0.000 1.121 29 N HN -0.003 nan 8.380 nan 0.000 0.466 30 K N 2.834 123.230 120.400 -0.005 0.000 2.412 30 K HA 0.068 4.198 4.320 -0.318 0.000 0.281 30 K C 0.411 177.004 176.600 -0.011 0.000 1.027 30 K CA 0.263 56.543 56.287 -0.011 0.000 0.989 30 K CB 0.380 32.873 32.500 -0.011 0.000 0.935 30 K HN 0.744 nan 8.250 nan 0.000 0.475 31 I N 0.097 120.659 120.570 -0.014 0.000 4.526 31 I HA 0.380 4.359 4.170 -0.318 0.000 0.330 31 I C 0.659 176.769 176.117 -0.011 0.000 1.323 31 I CA -0.384 60.909 61.300 -0.012 0.000 1.218 31 I CB 0.963 38.955 38.000 -0.012 0.000 1.233 31 I HN 0.587 nan 8.210 nan 0.000 0.430 32 G N 1.313 110.105 108.800 -0.013 0.000 2.348 32 G HA2 0.691 4.460 3.960 -0.318 0.000 0.296 32 G HA3 0.691 4.460 3.960 -0.318 0.000 0.296 32 G C -2.116 172.775 174.900 -0.015 0.000 1.258 32 G CA -0.130 44.962 45.100 -0.013 0.000 0.868 32 G HN 0.456 nan 8.290 nan 0.000 0.488 33 A N -0.628 122.182 122.820 -0.017 0.000 2.486 33 A HA 0.892 5.022 4.320 -0.318 0.000 0.300 33 A C -1.056 176.513 177.584 -0.025 0.000 1.048 33 A CA -0.220 51.805 52.037 -0.020 0.000 0.696 33 A CB 2.260 21.251 19.000 -0.016 0.000 1.278 33 A HN 1.152 nan 8.150 nan 0.000 0.405 34 E N 0.448 120.626 120.200 -0.036 0.000 2.372 34 E HA 0.568 4.727 4.350 -0.318 0.000 0.279 34 E C -0.163 176.405 176.600 -0.053 0.000 0.946 34 E CA -0.032 56.342 56.400 -0.043 0.000 0.769 34 E CB 1.529 31.197 29.700 -0.053 0.000 1.230 34 E HN 0.930 nan 8.360 nan 0.000 0.442 35 T N 0.888 115.422 114.554 -0.034 0.000 2.940 35 T HA 0.056 4.215 4.350 -0.318 0.000 0.309 35 T C 1.204 175.886 174.700 -0.031 0.000 1.056 35 T CA 0.261 62.349 62.100 -0.021 0.000 1.137 35 T CB 0.937 69.808 68.868 0.005 0.000 0.976 35 T HN 0.711 nan 8.240 nan 0.000 0.547 36 K N 2.078 122.467 120.400 -0.018 0.000 2.059 36 K HA -0.289 3.841 4.320 -0.318 0.000 0.212 36 K C 2.239 178.941 176.600 0.170 0.000 1.050 36 K CA 2.078 58.377 56.287 0.019 0.000 0.927 36 K CB -0.249 32.256 32.500 0.009 0.000 0.714 36 K HN 0.795 nan 8.250 nan 0.000 0.447 37 K N 0.268 120.757 120.400 0.149 0.000 2.009 37 K HA -0.198 3.931 4.320 -0.318 0.000 0.210 37 K C 1.826 178.551 176.600 0.208 0.000 1.049 37 K CA 1.963 58.416 56.287 0.277 0.000 0.929 37 K CB -0.173 32.460 32.500 0.221 0.000 0.714 37 K HN 0.193 nan 8.250 nan 0.000 0.440 38 N N 0.685 119.428 118.700 0.072 0.000 2.223 38 N HA -0.135 4.415 4.740 -0.318 0.000 0.185 38 N C 1.827 177.316 175.510 -0.035 0.000 1.016 38 N CA 1.196 54.248 53.050 0.003 0.000 0.863 38 N CB -0.662 37.815 38.487 -0.017 0.000 0.983 38 N HN 0.306 nan 8.380 nan 0.000 0.429 39 C N -0.199 119.042 119.300 -0.098 0.000 2.432 39 C HA -0.054 4.216 4.460 -0.318 0.000 0.282 39 C C 1.592 176.344 174.990 -0.396 0.000 1.388 39 C CA 0.434 59.260 59.018 -0.321 0.000 1.777 39 C CB -1.271 26.043 27.740 -0.710 0.000 1.882 39 C HN 0.491 nan 8.230 nan 0.000 0.520 40 H N -1.093 117.992 119.070 0.025 0.000 2.594 40 H HA 0.352 4.711 4.556 -0.328 0.000 0.279 40 H C 0.219 175.656 175.328 0.182 0.000 1.042 40 H CA -0.127 56.038 56.048 0.194 0.000 1.177 40 H CB 0.049 29.995 29.762 0.307 0.000 1.524 40 H HN 0.305 nan 8.280 nan 0.000 0.537 41 L N 1.231 122.479 121.223 0.041 0.000 2.290 41 L HA 0.097 4.246 4.340 -0.318 0.000 0.284 41 L C 0.879 177.699 176.870 -0.084 0.000 1.078 41 L CA -0.422 54.315 54.840 -0.173 0.000 0.815 41 L CB 0.953 42.864 42.059 -0.247 0.000 1.162 41 L HN 0.298 nan 8.230 nan 0.000 0.435 42 N N 2.343 120.989 118.700 -0.090 0.000 2.137 42 N HA -0.241 4.309 4.740 -0.318 0.000 0.190 42 N C 1.600 177.077 175.510 -0.055 0.000 1.017 42 N CA 1.648 54.673 53.050 -0.041 0.000 0.859 42 N CB -0.016 38.450 38.487 -0.036 0.000 1.002 42 N HN 0.732 nan 8.380 nan 0.000 0.428 43 E N 0.479 120.626 120.200 -0.088 0.000 2.118 43 E HA -0.176 3.984 4.350 -0.318 0.000 0.195 43 E C 1.123 177.693 176.600 -0.049 0.000 0.992 43 E CA 1.199 57.556 56.400 -0.071 0.000 0.804 43 E CB -0.116 29.531 29.700 -0.089 0.000 0.741 43 E HN 0.235 nan 8.360 nan 0.000 0.458 44 N N 0.607 119.277 118.700 -0.050 0.000 2.290 44 N HA 0.014 4.564 4.740 -0.318 0.000 0.179 44 N C 1.983 177.495 175.510 0.003 0.000 1.016 44 N CA 0.939 53.973 53.050 -0.026 0.000 0.871 44 N CB -0.089 38.378 38.487 -0.034 0.000 0.987 44 N HN 0.286 nan 8.380 nan 0.000 0.431 45 I N 1.352 121.928 120.570 0.009 0.000 2.361 45 I HA -0.193 3.787 4.170 -0.318 0.000 0.251 45 I C 2.237 178.345 176.117 -0.014 0.000 1.133 45 I CA 1.005 62.326 61.300 0.034 0.000 1.413 45 I CB -0.097 37.920 38.000 0.028 0.000 1.073 45 I HN 0.164 nan 8.210 nan 0.000 0.424 46 E N 1.358 121.544 120.200 -0.024 0.000 2.347 46 E HA -0.160 4.000 4.350 -0.318 0.000 0.196 46 E C 1.431 178.025 176.600 -0.010 0.000 1.008 46 E CA 0.677 57.061 56.400 -0.027 0.000 0.852 46 E CB 0.211 29.895 29.700 -0.027 0.000 0.783 46 E HN 0.439 nan 8.360 nan 0.000 0.505 47 K N -0.909 119.492 120.400 0.001 0.000 2.437 47 K HA 0.140 4.269 4.320 -0.318 0.000 0.198 47 K C 0.807 177.426 176.600 0.031 0.000 1.024 47 K CA 0.461 56.754 56.287 0.010 0.000 1.148 47 K CB 0.906 33.407 32.500 0.003 0.000 0.860 47 K HN 0.226 nan 8.250 nan 0.000 0.515 48 G N 1.322 110.154 108.800 0.054 0.000 2.176 48 G HA2 -0.228 3.541 3.960 -0.318 0.000 0.232 48 G HA3 -0.228 3.541 3.960 -0.318 0.000 0.232 48 G C -0.140 174.853 174.900 0.155 0.000 0.986 48 G CA -0.549 44.615 45.100 0.106 0.000 0.643 48 G HN 0.177 nan 8.290 nan 0.000 0.522 49 L N 0.838 122.137 121.223 0.127 0.000 2.513 49 L HA 0.667 4.816 4.340 -0.318 0.000 0.272 49 L C 0.104 177.081 176.870 0.178 0.000 1.187 49 L CA 0.053 54.956 54.840 0.105 0.000 0.895 49 L CB 1.044 43.134 42.059 0.053 0.000 1.147 49 L HN 0.424 nan 8.230 nan 0.000 0.483 50 L N 5.952 127.181 121.223 0.011 0.000 2.470 50 L HA 0.549 4.699 4.340 -0.318 0.000 0.268 50 L C -0.904 175.878 176.870 -0.146 0.000 0.964 50 L CA -0.237 54.453 54.840 -0.250 0.000 0.839 50 L CB 1.372 43.145 42.059 -0.476 0.000 1.276 50 L HN 0.768 nan 8.230 nan 0.000 0.403 51 H N 2.496 121.413 119.070 -0.255 0.000 2.834 51 H HA 0.570 4.932 4.556 -0.323 0.000 0.369 51 H C -1.080 174.175 175.328 -0.121 0.000 1.174 51 H CA -1.171 54.767 56.048 -0.184 0.000 1.165 51 H CB 1.483 31.108 29.762 -0.228 0.000 1.820 51 H HN 0.721 nan 8.280 nan 0.000 0.558 52 R N 0.724 121.217 120.500 -0.012 0.000 2.441 52 R HA 0.606 4.755 4.340 -0.318 0.000 0.284 52 R C -1.065 175.302 176.300 0.112 0.000 1.070 52 R CA -0.178 55.930 56.100 0.013 0.000 1.047 52 R CB 0.606 30.910 30.300 0.006 0.000 1.016 52 R HN 0.837 nan 8.270 nan 0.000 0.477 53 A N 3.120 126.006 122.820 0.109 0.000 2.602 53 A HA 0.665 4.795 4.320 -0.318 0.000 0.290 53 A C -1.623 176.034 177.584 0.122 0.000 1.114 53 A CA -0.782 51.309 52.037 0.090 0.000 0.683 53 A CB 1.199 20.213 19.000 0.023 0.000 1.281 53 A HN 0.669 nan 8.150 nan 0.000 0.416 54 F N -1.209 118.716 119.950 -0.041 0.000 2.613 54 F HA 0.869 5.268 4.527 -0.212 0.000 0.310 54 F C -0.489 175.273 175.800 -0.064 0.000 1.085 54 F CA -0.885 57.109 58.000 -0.011 0.000 0.945 54 F CB 1.732 40.699 39.000 -0.056 0.000 1.298 54 F HN 0.337 nan 8.300 nan 0.000 0.455 55 S N 1.811 117.643 115.700 0.220 0.000 2.605 55 S HA 0.698 4.978 4.470 -0.318 0.000 0.308 55 S C -1.066 173.711 174.600 0.294 0.000 1.113 55 S CA -0.656 57.630 58.200 0.143 0.000 1.049 55 S CB 1.707 65.030 63.200 0.205 0.000 1.001 55 S HN 0.583 nan 8.310 nan 0.000 0.480 56 V N 4.418 124.421 119.914 0.147 0.000 2.472 56 V HA 0.534 4.463 4.120 -0.318 0.000 0.290 56 V C -0.962 175.083 176.094 -0.081 0.000 1.037 56 V CA -0.458 61.923 62.300 0.135 0.000 0.908 56 V CB 0.841 32.717 31.823 0.088 0.000 0.985 56 V HN 0.814 nan 8.190 nan 0.000 0.454 57 F N 4.889 124.836 119.950 -0.004 0.000 2.445 57 F HA 0.548 4.916 4.527 -0.265 0.000 0.348 57 F C -0.168 175.482 175.800 -0.250 0.000 1.125 57 F CA -0.397 57.509 58.000 -0.157 0.000 0.983 57 F CB 1.544 40.494 39.000 -0.082 0.000 1.198 57 F HN 0.301 nan 8.300 nan 0.000 0.436 58 L N 5.015 126.102 121.223 -0.228 0.000 2.287 58 L HA 0.602 4.751 4.340 -0.318 0.000 0.287 58 L C -1.400 175.311 176.870 -0.265 0.000 1.022 58 L CA -0.365 54.397 54.840 -0.130 0.000 0.814 58 L CB 0.494 42.521 42.059 -0.054 0.000 1.217 58 L HN 0.398 nan 8.230 nan 0.000 0.420 59 F N 3.678 123.652 119.950 0.040 0.000 2.443 59 F HA 0.406 4.748 4.527 -0.308 0.000 0.335 59 F C 0.590 176.455 175.800 0.107 0.000 1.104 59 F CA -0.816 57.218 58.000 0.057 0.000 1.013 59 F CB 1.157 40.139 39.000 -0.031 0.000 1.136 59 F HN 0.595 nan 8.300 nan 0.000 0.470 60 N N -0.747 118.129 118.700 0.293 0.000 2.374 60 N HA 0.096 4.645 4.740 -0.318 0.000 0.284 60 N C 0.836 176.423 175.510 0.127 0.000 1.280 60 N CA -0.022 53.112 53.050 0.141 0.000 0.963 60 N CB -0.335 38.107 38.487 -0.075 0.000 1.141 60 N HN 0.623 nan 8.380 nan 0.000 0.565 61 T N -4.035 110.554 114.554 0.059 0.000 3.085 61 T HA 0.045 4.205 4.350 -0.318 0.000 0.263 61 T C 0.780 175.518 174.700 0.063 0.000 1.127 61 T CA 0.666 62.801 62.100 0.057 0.000 1.103 61 T CB -0.427 68.460 68.868 0.031 0.000 0.921 61 T HN 0.603 nan 8.240 nan 0.000 0.510 62 E N 1.560 121.798 120.200 0.063 0.000 2.494 62 E HA 0.084 4.243 4.350 -0.318 0.000 0.193 62 E C 0.001 176.703 176.600 0.170 0.000 1.074 62 E CA -0.356 56.095 56.400 0.085 0.000 0.867 62 E CB -0.098 29.633 29.700 0.052 0.000 0.924 62 E HN 0.395 nan 8.360 nan 0.000 0.502 63 N N 1.520 120.353 118.700 0.223 0.000 2.725 63 N HA -0.178 4.371 4.740 -0.318 0.000 0.249 63 N C -0.786 175.103 175.510 0.631 0.000 1.103 63 N CA 1.066 54.342 53.050 0.376 0.000 0.707 63 N CB -1.044 37.638 38.487 0.325 0.000 1.043 63 N HN 0.260 nan 8.380 nan 0.000 0.553 64 K N 0.593 121.289 120.400 0.495 0.000 2.156 64 K HA 0.341 4.471 4.320 -0.318 0.000 0.271 64 K C 0.205 177.085 176.600 0.467 0.000 0.995 64 K CA -0.826 55.798 56.287 0.563 0.000 0.890 64 K CB 1.438 34.176 32.500 0.397 0.000 1.073 64 K HN 0.009 nan 8.250 nan 0.000 0.454 65 L N 4.431 125.828 121.223 0.289 0.000 2.360 65 L HA 0.173 4.323 4.340 -0.318 0.000 0.276 65 L C -0.856 175.967 176.870 -0.077 0.000 1.121 65 L CA -0.362 54.299 54.840 -0.297 0.000 0.845 65 L CB 0.437 42.117 42.059 -0.631 0.000 1.143 65 L HN 0.446 nan 8.230 nan 0.000 0.452 66 L N 6.615 127.703 121.223 -0.225 0.000 2.315 66 L HA 0.394 4.544 4.340 -0.318 0.000 0.283 66 L C -0.831 175.853 176.870 -0.309 0.000 1.089 66 L CA 0.430 55.030 54.840 -0.400 0.000 0.833 66 L CB 0.077 41.829 42.059 -0.512 0.000 1.170 66 L HN 0.580 nan 8.230 nan 0.000 0.442 67 L N 5.195 126.285 121.223 -0.222 0.000 2.334 67 L HA 0.578 4.727 4.340 -0.318 0.000 0.272 67 L C -0.204 176.595 176.870 -0.118 0.000 1.020 67 L CA -0.760 53.967 54.840 -0.188 0.000 0.812 67 L CB 1.815 43.823 42.059 -0.085 0.000 1.264 67 L HN 0.700 nan 8.230 nan 0.000 0.439 68 Q N 1.393 121.095 119.800 -0.163 0.000 2.351 68 Q HA 0.506 4.655 4.340 -0.318 0.000 0.273 68 Q C -1.194 174.663 176.000 -0.239 0.000 1.077 68 Q CA -0.913 54.811 55.803 -0.132 0.000 0.843 68 Q CB 2.424 31.071 28.738 -0.152 0.000 1.367 68 Q HN 0.497 nan 8.270 nan 0.000 0.449 69 Q N 1.642 121.231 119.800 -0.352 0.000 2.333 69 Q HA 0.343 4.493 4.340 -0.318 0.000 0.265 69 Q C -0.986 174.801 176.000 -0.355 0.000 0.989 69 Q CA -0.687 54.725 55.803 -0.652 0.000 0.842 69 Q CB 1.306 29.392 28.738 -1.087 0.000 1.262 69 Q HN 0.608 nan 8.270 nan 0.000 0.451 70 R N 1.461 121.789 120.500 -0.287 0.000 2.570 70 R HA 0.067 4.216 4.340 -0.318 0.000 0.277 70 R C 0.504 176.715 176.300 -0.150 0.000 1.039 70 R CA 0.142 56.146 56.100 -0.159 0.000 1.065 70 R CB 0.442 30.692 30.300 -0.083 0.000 0.964 70 R HN 0.713 nan 8.270 nan 0.000 0.428 71 S N 1.349 116.984 115.700 -0.109 0.000 2.587 71 S HA -0.032 4.247 4.470 -0.318 0.000 0.260 71 S C 0.499 175.050 174.600 -0.082 0.000 1.353 71 S CA -0.554 57.591 58.200 -0.092 0.000 0.995 71 S CB 0.715 63.871 63.200 -0.073 0.000 0.912 71 S HN 0.541 nan 8.310 nan 0.000 0.568 72 D N 0.889 121.247 120.400 -0.070 0.000 2.348 72 D HA 0.057 4.506 4.640 -0.318 0.000 0.216 72 D C 1.904 178.166 176.300 -0.062 0.000 0.970 72 D CA 1.112 55.077 54.000 -0.059 0.000 0.889 72 D CB -0.476 40.297 40.800 -0.045 0.000 0.912 72 D HN 0.691 nan 8.370 nan 0.000 0.524 73 A N 0.824 123.604 122.820 -0.067 0.000 2.014 73 A HA -0.084 4.046 4.320 -0.318 0.000 0.218 73 A C 1.147 178.667 177.584 -0.106 0.000 1.163 73 A CA 0.532 52.523 52.037 -0.076 0.000 0.652 73 A CB 0.011 18.970 19.000 -0.068 0.000 0.808 73 A HN -0.064 nan 8.150 nan 0.000 0.449 74 K N 0.317 120.655 120.400 -0.103 0.000 2.448 74 K HA 0.153 4.283 4.320 -0.318 0.000 0.278 74 K C 0.720 177.207 176.600 -0.189 0.000 1.009 74 K CA 0.089 56.301 56.287 -0.125 0.000 0.995 74 K CB 0.607 33.065 32.500 -0.070 0.000 0.917 74 K HN 0.363 nan 8.250 nan 0.000 0.481 75 I N 0.943 121.332 120.570 -0.301 0.000 2.406 75 I HA -0.166 3.813 4.170 -0.318 0.000 0.249 75 I C 1.089 176.907 176.117 -0.498 0.000 1.122 75 I CA 0.904 61.892 61.300 -0.520 0.000 1.431 75 I CB -0.086 37.405 38.000 -0.849 0.000 1.087 75 I HN 0.577 nan 8.210 nan 0.000 0.424 76 T N -1.883 112.474 114.554 -0.329 0.000 2.829 76 T HA 0.414 4.574 4.350 -0.318 0.000 0.282 76 T C 0.056 174.683 174.700 -0.122 0.000 0.990 76 T CA -0.591 61.324 62.100 -0.309 0.000 1.028 76 T CB 1.074 69.859 68.868 -0.137 0.000 0.951 76 T HN 0.157 nan 8.240 nan 0.000 0.460 77 F N 0.293 120.278 119.950 0.058 0.000 3.004 77 F HA -0.110 4.231 4.527 -0.311 0.000 0.264 77 F C -1.937 173.842 175.800 -0.035 0.000 0.979 77 F CA -0.426 57.586 58.000 0.020 0.000 0.896 77 F CB -2.208 36.803 39.000 0.018 0.000 0.813 77 F HN 0.491 nan 8.300 nan 0.000 0.804 78 P HA 0.280 nan 4.420 nan 0.000 0.271 78 P C 1.138 178.427 177.300 -0.018 0.000 1.218 78 P CA 1.236 64.329 63.100 -0.012 0.000 0.780 78 P CB 1.368 33.040 31.700 -0.047 0.000 0.901 79 G N 0.770 109.525 108.800 -0.074 0.000 2.184 79 G HA2 -0.249 3.521 3.960 -0.318 0.000 0.264 79 G HA3 -0.249 3.521 3.960 -0.318 0.000 0.264 79 G C 0.127 174.932 174.900 -0.158 0.000 0.975 79 G CA 0.018 45.052 45.100 -0.111 0.000 0.642 79 G HN 0.688 nan 8.290 nan 0.000 0.536 80 C N 0.964 120.187 119.300 -0.129 0.000 2.452 80 C HA 0.665 4.935 4.460 -0.318 0.000 0.379 80 C C 0.814 175.647 174.990 -0.262 0.000 1.275 80 C CA -0.867 58.080 59.018 -0.118 0.000 2.056 80 C CB -0.488 27.209 27.740 -0.073 0.000 2.506 80 C HN 0.287 nan 8.230 nan 0.000 0.560 81 F N 1.853 121.710 119.950 -0.155 0.000 2.429 81 F HA 0.517 4.851 4.527 -0.323 0.000 0.348 81 F C 0.991 176.527 175.800 -0.440 0.000 1.109 81 F CA 0.784 58.642 58.000 -0.237 0.000 1.232 81 F CB 1.000 39.902 39.000 -0.163 0.000 1.157 81 F HN 0.583 nan 8.300 nan 0.000 0.564 82 T N 2.197 116.457 114.554 -0.490 0.000 2.733 82 T HA 0.207 4.366 4.350 -0.318 0.000 0.312 82 T C -0.953 173.158 174.700 -0.982 0.000 1.590 82 T CA -1.147 60.421 62.100 -0.886 0.000 1.005 82 T CB 0.656 69.251 68.868 -0.455 0.000 1.528 82 T HN 0.690 nan 8.240 nan 0.000 0.496 83 N N 1.111 119.231 118.700 -0.966 0.000 2.235 83 N HA 0.031 4.581 4.740 -0.318 0.000 0.231 83 N C 1.122 176.339 175.510 -0.488 0.000 1.330 83 N CA 0.475 53.084 53.050 -0.734 0.000 0.898 83 N CB -0.355 37.484 38.487 -1.081 0.000 1.151 83 N HN 0.664 nan 8.380 nan 0.000 0.472 84 T N -0.541 113.736 114.554 -0.461 0.000 2.620 84 T HA -0.194 3.965 4.350 -0.318 0.000 0.267 84 T C 0.880 175.450 174.700 -0.215 0.000 1.044 84 T CA 1.370 63.287 62.100 -0.305 0.000 1.161 84 T CB -0.506 68.208 68.868 -0.258 0.000 0.862 84 T HN 0.806 nan 8.240 nan 0.000 0.438 85 C N 0.784 119.975 119.300 -0.180 0.000 3.094 85 C HA 0.557 4.827 4.460 -0.318 0.000 0.414 85 C C -1.308 173.620 174.990 -0.104 0.000 0.993 85 C CA -1.528 57.430 59.018 -0.100 0.000 1.217 85 C CB -0.243 27.479 27.740 -0.030 0.000 1.603 85 C HN 0.635 nan 8.230 nan 0.000 0.564 86 C N 4.286 123.461 119.300 -0.208 0.000 2.561 86 C HA 1.023 5.293 4.460 -0.318 0.000 0.319 86 C C 0.487 175.025 174.990 -0.753 0.000 1.198 86 C CA -0.019 58.694 59.018 -0.509 0.000 1.665 86 C CB 1.484 28.898 27.740 -0.543 0.000 2.258 86 C HN 1.101 nan 8.230 nan 0.000 0.493 87 S N -0.764 114.063 115.700 -1.455 0.000 3.047 87 S HA 0.469 4.749 4.470 -0.318 0.000 0.308 87 S C -1.827 171.925 174.600 -1.414 0.000 1.245 87 S CA -0.751 56.672 58.200 -1.294 0.000 1.109 87 S CB 0.700 63.519 63.200 -0.635 0.000 1.417 87 S HN 0.829 nan 8.310 nan 0.000 0.555 88 H N 1.186 120.075 119.070 -0.301 0.000 2.600 88 H HA 0.508 4.903 4.556 -0.268 0.000 0.357 88 H C -2.885 172.562 175.328 0.198 0.000 1.106 88 H CA -1.825 54.218 56.048 -0.008 0.000 1.193 88 H CB 1.315 31.120 29.762 0.072 0.000 1.594 88 H HN 0.225 nan 8.280 nan 0.000 0.526 89 P HA 0.007 nan 4.420 nan 0.000 0.268 89 P C -0.352 177.011 177.300 0.104 0.000 1.204 89 P CA -0.007 63.183 63.100 0.150 0.000 0.768 89 P CB 1.107 32.809 31.700 0.003 0.000 0.842 90 L N 1.696 122.956 121.223 0.062 0.000 2.418 90 L HA 0.186 4.336 4.340 -0.318 0.000 0.265 90 L C 1.476 178.352 176.870 0.011 0.000 1.143 90 L CA -0.378 54.487 54.840 0.042 0.000 0.809 90 L CB 0.559 42.636 42.059 0.030 0.000 1.124 90 L HN 0.354 nan 8.230 nan 0.000 0.456 91 S N 2.046 117.749 115.700 0.005 0.000 4.085 91 S HA 0.076 4.356 4.470 -0.318 0.000 0.189 91 S C -0.232 174.361 174.600 -0.010 0.000 1.392 91 S CA -0.632 57.564 58.200 -0.007 0.000 0.972 91 S CB -1.353 61.841 63.200 -0.009 0.000 1.482 91 S HN 0.693 nan 8.310 nan 0.000 0.446 92 N N 0.767 119.458 118.700 -0.013 0.000 2.380 92 N HA 0.564 5.113 4.740 -0.318 0.000 0.290 92 N C -2.234 173.262 175.510 -0.023 0.000 1.236 92 N CA -2.007 51.033 53.050 -0.016 0.000 0.780 92 N CB 0.819 39.298 38.487 -0.014 0.000 1.438 92 N HN -0.109 nan 8.380 nan 0.000 0.491 93 P HA -0.120 nan 4.420 nan 0.000 0.222 93 P C 0.870 178.151 177.300 -0.032 0.000 1.147 93 P CA 1.393 64.478 63.100 -0.025 0.000 0.790 93 P CB -0.030 31.657 31.700 -0.020 0.000 0.780 94 A N 0.882 123.682 122.820 -0.033 0.000 1.898 94 A HA -0.151 3.978 4.320 -0.318 0.000 0.216 94 A C 1.985 179.535 177.584 -0.057 0.000 1.181 94 A CA 1.385 53.397 52.037 -0.042 0.000 0.620 94 A CB -0.903 18.073 19.000 -0.040 0.000 0.819 94 A HN 0.211 nan 8.150 nan 0.000 0.442 95 E N -0.920 119.247 120.200 -0.055 0.000 2.481 95 E HA 0.248 4.407 4.350 -0.318 0.000 0.198 95 E C 1.081 177.634 176.600 -0.080 0.000 1.027 95 E CA -0.205 56.151 56.400 -0.074 0.000 0.900 95 E CB 0.230 29.896 29.700 -0.056 0.000 0.993 95 E HN 0.525 nan 8.360 nan 0.000 0.482 96 L N 0.967 122.154 121.223 -0.061 0.000 2.509 96 L HA 0.044 4.193 4.340 -0.318 0.000 0.222 96 L C 0.899 177.729 176.870 -0.067 0.000 1.123 96 L CA 0.048 54.852 54.840 -0.060 0.000 0.856 96 L CB 0.262 42.298 42.059 -0.039 0.000 0.985 96 L HN 0.008 nan 8.230 nan 0.000 0.456 97 E N 1.233 121.392 120.200 -0.069 0.000 2.493 97 E HA -0.125 4.034 4.350 -0.318 0.000 0.255 97 E C 0.685 177.242 176.600 -0.072 0.000 0.999 97 E CA 0.653 57.017 56.400 -0.060 0.000 0.934 97 E CB 0.443 30.109 29.700 -0.057 0.000 0.940 97 E HN 0.201 nan 8.360 nan 0.000 0.473 98 E N 2.188 122.360 120.200 -0.047 0.000 2.460 98 E HA 0.068 4.228 4.350 -0.318 0.000 0.200 98 E C -0.284 176.309 176.600 -0.011 0.000 1.011 98 E CA 0.003 56.382 56.400 -0.036 0.000 0.912 98 E CB 0.439 30.131 29.700 -0.013 0.000 0.953 98 E HN 0.376 nan 8.360 nan 0.000 0.494 99 S N 2.523 118.218 115.700 -0.009 0.000 2.555 99 S HA -0.058 4.221 4.470 -0.318 0.000 0.293 99 S C 0.185 174.789 174.600 0.007 0.000 1.248 99 S CA 0.305 58.508 58.200 0.005 0.000 1.096 99 S CB 0.040 63.240 63.200 0.001 0.000 0.881 99 S HN 0.238 nan 8.310 nan 0.000 0.498 100 D N 1.732 122.152 120.400 0.033 0.000 2.911 100 D HA -0.285 4.165 4.640 -0.318 0.000 0.227 100 D C 0.681 177.000 176.300 0.031 0.000 1.164 100 D CA 0.801 54.832 54.000 0.052 0.000 0.782 100 D CB -1.311 39.517 40.800 0.046 0.000 1.094 100 D HN 1.088 nan 8.370 nan 0.000 0.425 101 A N -0.924 121.893 122.820 -0.006 0.000 2.799 101 A HA -0.290 3.840 4.320 -0.318 0.000 0.287 101 A C 1.443 178.938 177.584 -0.147 0.000 1.484 101 A CA 1.366 53.338 52.037 -0.107 0.000 0.813 101 A CB -1.660 17.237 19.000 -0.172 0.000 1.009 101 A HN 0.427 nan 8.150 nan 0.000 0.545 102 L N -0.332 120.833 121.223 -0.098 0.000 2.131 102 L HA 0.082 4.231 4.340 -0.318 0.000 0.210 102 L C 2.262 179.045 176.870 -0.145 0.000 1.092 102 L CA 2.989 57.770 54.840 -0.099 0.000 0.759 102 L CB -1.023 40.998 42.059 -0.062 0.000 0.903 102 L HN 0.621 nan 8.230 nan 0.000 0.435 103 G N -0.951 107.752 108.800 -0.161 0.000 2.422 103 G HA2 -0.198 3.572 3.960 -0.318 0.000 0.218 103 G HA3 -0.198 3.572 3.960 -0.318 0.000 0.218 103 G C 1.518 176.271 174.900 -0.245 0.000 1.146 103 G CA 1.357 46.353 45.100 -0.174 0.000 0.769 103 G HN 0.446 nan 8.290 nan 0.000 0.547 104 V N -0.908 118.796 119.914 -0.350 0.000 2.379 104 V HA -0.001 3.929 4.120 -0.318 0.000 0.245 104 V C 2.595 178.388 176.094 -0.502 0.000 1.044 104 V CA 1.595 63.622 62.300 -0.456 0.000 1.036 104 V CB -0.715 30.716 31.823 -0.652 0.000 0.664 104 V HN 0.263 nan 8.190 nan 0.000 0.453 105 R N 0.374 120.663 120.500 -0.351 0.000 2.120 105 R HA -0.043 4.106 4.340 -0.318 0.000 0.234 105 R C 2.595 178.729 176.300 -0.276 0.000 1.123 105 R CA 1.637 57.566 56.100 -0.286 0.000 0.975 105 R CB -0.377 29.829 30.300 -0.156 0.000 0.866 105 R HN 0.507 nan 8.270 nan 0.000 0.446 106 R N 0.281 120.639 120.500 -0.237 0.000 2.090 106 R HA -0.013 4.136 4.340 -0.318 0.000 0.228 106 R C 2.337 178.504 176.300 -0.222 0.000 1.110 106 R CA 1.188 57.175 56.100 -0.187 0.000 0.973 106 R CB -0.243 29.975 30.300 -0.136 0.000 0.869 106 R HN 0.185 nan 8.270 nan 0.000 0.440 107 A N 1.244 123.880 122.820 -0.307 0.000 1.877 107 A HA -0.122 4.007 4.320 -0.318 0.000 0.216 107 A C 2.359 179.651 177.584 -0.486 0.000 1.186 107 A CA 1.685 53.542 52.037 -0.299 0.000 0.620 107 A CB -0.708 18.154 19.000 -0.231 0.000 0.822 107 A HN 0.387 nan 8.150 nan 0.000 0.443 108 A N -0.628 121.592 122.820 -1.000 0.000 1.883 108 A HA -0.267 3.862 4.320 -0.318 0.000 0.217 108 A C 2.250 179.666 177.584 -0.279 0.000 1.186 108 A CA 1.990 53.524 52.037 -0.838 0.000 0.624 108 A CB -0.719 17.828 19.000 -0.756 0.000 0.822 108 A HN 0.688 nan 8.150 nan 0.000 0.444 109 Q N -0.475 119.185 119.800 -0.234 0.000 2.061 109 Q HA -0.254 3.896 4.340 -0.318 0.000 0.204 109 Q C 2.358 178.305 176.000 -0.089 0.000 0.984 109 Q CA 1.913 57.639 55.803 -0.128 0.000 0.846 109 Q CB -0.231 28.439 28.738 -0.113 0.000 0.902 109 Q HN 0.686 nan 8.270 nan 0.000 0.421 110 R N -0.379 120.067 120.500 -0.091 0.000 2.083 110 R HA -0.139 4.010 4.340 -0.318 0.000 0.237 110 R C 2.215 178.505 176.300 -0.016 0.000 1.137 110 R CA 1.439 57.511 56.100 -0.047 0.000 0.951 110 R CB -0.038 30.238 30.300 -0.039 0.000 0.851 110 R HN 0.165 nan 8.270 nan 0.000 0.434 111 R N 0.613 121.128 120.500 0.024 0.000 2.115 111 R HA -0.016 4.133 4.340 -0.318 0.000 0.226 111 R C 2.319 178.630 176.300 0.017 0.000 1.100 111 R CA 0.760 56.897 56.100 0.063 0.000 0.980 111 R CB -0.610 29.809 30.300 0.198 0.000 0.875 111 R HN 0.347 nan 8.270 nan 0.000 0.445 112 L N 0.684 121.907 121.223 -0.000 0.000 2.083 112 L HA -0.202 3.947 4.340 -0.318 0.000 0.209 112 L C 2.446 179.287 176.870 -0.048 0.000 1.083 112 L CA 1.369 56.190 54.840 -0.031 0.000 0.752 112 L CB -0.356 41.679 42.059 -0.040 0.000 0.899 112 L HN 0.049 nan 8.230 nan 0.000 0.433 113 K N 0.422 120.798 120.400 -0.041 0.000 2.031 113 K HA -0.060 4.069 4.320 -0.318 0.000 0.205 113 K C 2.011 178.586 176.600 -0.043 0.000 1.049 113 K CA 1.480 57.742 56.287 -0.042 0.000 0.939 113 K CB -0.255 32.223 32.500 -0.037 0.000 0.717 113 K HN 0.169 nan 8.250 nan 0.000 0.438 114 A N 0.877 123.676 122.820 -0.034 0.000 1.873 114 A HA -0.115 4.014 4.320 -0.318 0.000 0.215 114 A C 1.974 179.530 177.584 -0.048 0.000 1.186 114 A CA 1.681 53.696 52.037 -0.035 0.000 0.616 114 A CB -0.492 18.493 19.000 -0.024 0.000 0.823 114 A HN 0.484 nan 8.150 nan 0.000 0.442 115 E N -0.498 119.670 120.200 -0.053 0.000 2.051 115 E HA -0.011 4.148 4.350 -0.318 0.000 0.189 115 E C 1.548 178.088 176.600 -0.100 0.000 0.979 115 E CA 1.088 57.444 56.400 -0.073 0.000 0.803 115 E CB -0.140 29.515 29.700 -0.076 0.000 0.761 115 E HN 0.570 nan 8.360 nan 0.000 0.451 116 L N -0.906 120.250 121.223 -0.112 0.000 2.664 116 L HA 0.277 4.427 4.340 -0.318 0.000 0.233 116 L C 1.249 178.034 176.870 -0.141 0.000 1.113 116 L CA 0.244 54.985 54.840 -0.165 0.000 0.896 116 L CB 0.668 42.612 42.059 -0.192 0.000 1.163 116 L HN 0.285 nan 8.230 nan 0.000 0.497 117 G N 1.281 110.024 108.800 -0.094 0.000 2.148 117 G HA2 -0.296 3.474 3.960 -0.318 0.000 0.254 117 G HA3 -0.296 3.474 3.960 -0.318 0.000 0.254 117 G C 0.248 175.110 174.900 -0.063 0.000 0.981 117 G CA -0.141 44.916 45.100 -0.072 0.000 0.670 117 G HN 0.281 nan 8.290 nan 0.000 0.528 118 I N 2.266 122.796 120.570 -0.067 0.000 2.581 118 I HA 0.188 4.168 4.170 -0.318 0.000 0.285 118 I C -1.588 174.507 176.117 -0.037 0.000 1.129 118 I CA -1.670 59.601 61.300 -0.049 0.000 1.397 118 I CB 0.634 38.605 38.000 -0.050 0.000 1.399 118 I HN -0.094 nan 8.210 nan 0.000 0.537 119 P HA 0.008 nan 4.420 nan 0.000 0.264 119 P C 0.845 178.130 177.300 -0.025 0.000 1.193 119 P CA 0.009 63.094 63.100 -0.024 0.000 0.763 119 P CB 0.503 32.193 31.700 -0.017 0.000 0.810 120 L N 2.163 123.369 121.223 -0.027 0.000 2.137 120 L HA -0.254 3.896 4.340 -0.318 0.000 0.213 120 L C 2.079 178.934 176.870 -0.026 0.000 1.085 120 L CA 1.789 56.611 54.840 -0.030 0.000 0.760 120 L CB -0.699 41.342 42.059 -0.031 0.000 0.893 120 L HN 0.452 nan 8.230 nan 0.000 0.434 121 E N -0.104 120.084 120.200 -0.020 0.000 2.204 121 E HA -0.176 3.984 4.350 -0.318 0.000 0.194 121 E C 2.061 178.654 176.600 -0.012 0.000 0.989 121 E CA 0.639 57.030 56.400 -0.015 0.000 0.824 121 E CB 0.138 29.831 29.700 -0.012 0.000 0.756 121 E HN 0.461 nan 8.360 nan 0.000 0.477 122 E N -0.520 119.674 120.200 -0.011 0.000 2.208 122 E HA -0.067 4.093 4.350 -0.318 0.000 0.193 122 E C -0.157 176.440 176.600 -0.005 0.000 0.988 122 E CA 0.639 57.036 56.400 -0.005 0.000 0.828 122 E CB 0.591 30.290 29.700 -0.002 0.000 0.763 122 E HN 0.021 nan 8.360 nan 0.000 0.478 123 V N 3.055 122.961 119.914 -0.014 0.000 2.383 123 V HA 0.201 4.130 4.120 -0.318 0.000 0.261 123 V C -2.400 173.677 176.094 -0.029 0.000 0.987 123 V CA -1.516 60.773 62.300 -0.018 0.000 0.853 123 V CB 0.712 32.522 31.823 -0.022 0.000 1.095 123 V HN 0.011 nan 8.190 nan 0.000 0.461 124 P HA 0.297 nan 4.420 nan 0.000 0.274 124 P C -2.334 174.945 177.300 -0.036 0.000 1.246 124 P CA -1.752 61.330 63.100 -0.030 0.000 0.795 124 P CB 1.073 32.761 31.700 -0.020 0.000 1.006 125 P HA -0.162 nan 4.420 nan 0.000 0.219 125 P C 0.993 178.275 177.300 -0.031 0.000 1.146 125 P CA 1.566 64.633 63.100 -0.055 0.000 0.808 125 P CB -0.137 31.525 31.700 -0.063 0.000 0.779 126 E N -0.254 119.936 120.200 -0.017 0.000 2.204 126 E HA -0.152 4.008 4.350 -0.318 0.000 0.194 126 E C 1.508 178.111 176.600 0.004 0.000 0.989 126 E CA 0.859 57.258 56.400 -0.002 0.000 0.824 126 E CB -0.840 28.860 29.700 0.000 0.000 0.756 126 E HN 0.367 nan 8.360 nan 0.000 0.477 127 E N 0.282 120.482 120.200 -0.001 0.000 2.489 127 E HA 0.068 4.227 4.350 -0.318 0.000 0.193 127 E C 0.146 176.753 176.600 0.011 0.000 1.057 127 E CA 0.200 56.604 56.400 0.007 0.000 0.866 127 E CB 0.240 29.944 29.700 0.006 0.000 0.916 127 E HN 0.381 nan 8.360 nan 0.000 0.500 128 I N 2.221 122.794 120.570 0.004 0.000 2.312 128 I HA 0.138 4.118 4.170 -0.318 0.000 0.290 128 I C 0.175 176.314 176.117 0.037 0.000 1.008 128 I CA -0.748 60.557 61.300 0.009 0.000 1.226 128 I CB 0.676 38.659 38.000 -0.029 0.000 1.371 128 I HN -0.248 nan 8.210 nan 0.000 0.468 129 N N 6.386 125.112 118.700 0.043 0.000 2.437 129 N HA 0.040 4.590 4.740 -0.318 0.000 0.243 129 N C -0.880 174.687 175.510 0.094 0.000 1.041 129 N CA -0.352 52.728 53.050 0.050 0.000 0.940 129 N CB 0.408 38.892 38.487 -0.005 0.000 1.133 129 N HN 0.365 nan 8.380 nan 0.000 0.506 130 Y N 4.826 125.136 120.300 0.017 0.000 2.480 130 Y HA 0.163 4.521 4.550 -0.320 0.000 0.341 130 Y C 0.183 176.146 175.900 0.106 0.000 1.031 130 Y CA -0.305 57.815 58.100 0.032 0.000 1.295 130 Y CB 0.350 38.808 38.460 -0.003 0.000 1.162 130 Y HN 0.518 nan 8.280 nan 0.000 0.523 131 L N 3.892 125.070 121.223 -0.075 0.000 2.187 131 L HA 0.243 4.393 4.340 -0.318 0.000 0.197 131 L C 1.126 177.819 176.870 -0.295 0.000 1.090 131 L CA 1.435 56.101 54.840 -0.291 0.000 0.781 131 L CB -0.528 41.190 42.059 -0.569 0.000 0.956 131 L HN 0.766 nan 8.230 nan 0.000 0.463 132 T N -1.983 112.499 114.554 -0.120 0.000 2.665 132 T HA 0.519 4.679 4.350 -0.318 0.000 0.303 132 T C -1.402 173.405 174.700 0.178 0.000 1.334 132 T CA -0.719 61.403 62.100 0.037 0.000 1.011 132 T CB 1.089 70.002 68.868 0.074 0.000 1.573 132 T HN 0.018 nan 8.240 nan 0.000 0.492 133 R N 0.538 121.132 120.500 0.157 0.000 2.670 133 R HA 0.778 4.927 4.340 -0.318 0.000 0.289 133 R C -1.141 175.302 176.300 0.239 0.000 0.965 133 R CA -0.702 55.451 56.100 0.088 0.000 0.899 133 R CB 1.830 32.069 30.300 -0.102 0.000 1.173 133 R HN 0.450 nan 8.270 nan 0.000 0.456 134 I N 1.169 121.896 120.570 0.262 0.000 2.498 134 I HA 0.227 4.207 4.170 -0.318 0.000 0.290 134 I C -0.402 175.965 176.117 0.416 0.000 1.032 134 I CA -0.573 60.953 61.300 0.378 0.000 1.073 134 I CB 1.969 40.200 38.000 0.386 0.000 1.251 134 I HN 0.521 nan 8.210 nan 0.000 0.426 135 H N 6.878 126.112 119.070 0.274 0.000 2.562 135 H HA 0.477 4.839 4.556 -0.323 0.000 0.314 135 H C -1.596 173.925 175.328 0.322 0.000 1.079 135 H CA -0.521 55.649 56.048 0.204 0.000 1.349 135 H CB 0.874 30.716 29.762 0.134 0.000 1.432 135 H HN 0.602 nan 8.280 nan 0.000 0.479 136 Y N 2.460 122.965 120.300 0.341 0.000 2.597 136 Y HA 0.438 4.780 4.550 -0.347 0.000 0.340 136 Y C -1.977 174.109 175.900 0.311 0.000 1.097 136 Y CA -1.343 56.886 58.100 0.216 0.000 1.037 136 Y CB 1.424 40.027 38.460 0.237 0.000 1.305 136 Y HN 0.460 nan 8.280 nan 0.000 0.463 137 K N 2.410 122.966 120.400 0.261 0.000 2.443 137 K HA 0.892 5.022 4.320 -0.318 0.000 0.252 137 K C -1.944 174.853 176.600 0.327 0.000 0.933 137 K CA -0.846 55.556 56.287 0.191 0.000 0.792 137 K CB 1.901 34.399 32.500 -0.003 0.000 1.185 137 K HN 1.167 nan 8.250 nan 0.000 0.425 138 A N 3.734 126.789 122.820 0.392 0.000 2.540 138 A HA 0.346 4.476 4.320 -0.318 0.000 0.297 138 A C -1.564 176.301 177.584 0.468 0.000 1.056 138 A CA -0.780 51.523 52.037 0.444 0.000 0.700 138 A CB 1.621 20.960 19.000 0.565 0.000 1.280 138 A HN 0.692 nan 8.150 nan 0.000 0.398 139 Q N 0.913 120.928 119.800 0.359 0.000 2.243 139 Q HA 0.405 4.554 4.340 -0.318 0.000 0.252 139 Q C 0.801 176.968 176.000 0.278 0.000 0.909 139 Q CA -0.277 55.692 55.803 0.277 0.000 0.922 139 Q CB 1.893 30.728 28.738 0.162 0.000 1.215 139 Q HN 0.804 nan 8.270 nan 0.000 0.427 140 S N 1.783 117.477 115.700 -0.010 0.000 2.341 140 S HA -0.072 4.207 4.470 -0.318 0.000 0.216 140 S C 0.177 174.743 174.600 -0.056 0.000 1.034 140 S CA 1.656 59.631 58.200 -0.375 0.000 0.964 140 S CB 0.263 63.008 63.200 -0.758 0.000 0.882 140 S HN 0.819 nan 8.310 nan 0.000 0.469 141 D N -2.332 118.082 120.400 0.025 0.000 3.076 141 D HA 0.467 4.916 4.640 -0.318 0.000 0.301 141 D C 1.226 177.561 176.300 0.058 0.000 1.260 141 D CA 0.017 54.053 54.000 0.061 0.000 1.027 141 D CB -0.219 40.631 40.800 0.083 0.000 1.370 141 D HN 0.094 nan 8.370 nan 0.000 0.602 142 G N -0.605 108.218 108.800 0.038 0.000 2.443 142 G HA2 -0.070 3.699 3.960 -0.318 0.000 0.219 142 G HA3 -0.070 3.699 3.960 -0.318 0.000 0.219 142 G C 1.281 176.156 174.900 -0.042 0.000 1.131 142 G CA 0.680 45.783 45.100 0.005 0.000 0.775 142 G HN 0.425 nan 8.290 nan 0.000 0.547 143 I N -1.982 118.544 120.570 -0.074 0.000 2.810 143 I HA 0.223 4.203 4.170 -0.318 0.000 0.262 143 I C 0.552 176.430 176.117 -0.398 0.000 1.131 143 I CA -0.121 60.999 61.300 -0.300 0.000 1.453 143 I CB 0.221 37.939 38.000 -0.470 0.000 1.161 143 I HN 0.069 nan 8.210 nan 0.000 0.444 144 W N 0.738 122.033 121.300 -0.010 0.000 2.570 144 W HA 0.622 5.092 4.660 -0.317 0.000 0.337 144 W C 0.334 176.852 176.519 -0.002 0.000 1.067 144 W CA -0.336 57.009 57.345 -0.000 0.000 1.229 144 W CB 1.337 30.771 29.460 -0.043 0.000 1.355 144 W HN -0.079 nan 8.180 nan 0.000 0.555 145 G N 0.536 109.542 108.800 0.343 0.000 2.489 145 G HA2 0.507 4.277 3.960 -0.318 0.000 0.305 145 G HA3 0.507 4.277 3.960 -0.318 0.000 0.305 145 G C -1.760 173.422 174.900 0.469 0.000 1.311 145 G CA -0.782 44.509 45.100 0.319 0.000 0.813 145 G HN 0.227 nan 8.290 nan 0.000 0.480 146 E N -0.137 120.362 120.200 0.498 0.000 2.288 146 E HA 0.484 4.643 4.350 -0.318 0.000 0.268 146 E C -1.547 175.210 176.600 0.261 0.000 0.885 146 E CA -0.615 56.072 56.400 0.478 0.000 0.767 146 E CB 2.338 32.444 29.700 0.677 0.000 1.220 146 E HN 0.614 nan 8.360 nan 0.000 0.427 147 H N 1.667 120.711 119.070 -0.044 0.000 3.277 147 H HA 0.291 4.656 4.556 -0.318 0.000 0.329 147 H C -1.194 173.881 175.328 -0.421 0.000 1.034 147 H CA -0.150 55.790 56.048 -0.180 0.000 1.530 147 H CB 0.971 30.718 29.762 -0.026 0.000 1.837 147 H HN 0.455 nan 8.280 nan 0.000 0.493 148 E N 4.737 124.594 120.200 -0.573 0.000 2.383 148 E HA 0.336 4.496 4.350 -0.318 0.000 0.275 148 E C -0.834 175.572 176.600 -0.323 0.000 0.918 148 E CA -0.993 55.038 56.400 -0.615 0.000 0.764 148 E CB 3.169 32.544 29.700 -0.541 0.000 1.252 148 E HN 0.398 nan 8.360 nan 0.000 0.449 149 I N 1.818 122.242 120.570 -0.243 0.000 2.307 149 I HA 0.179 4.158 4.170 -0.318 0.000 0.289 149 I C -0.658 175.519 176.117 0.100 0.000 1.021 149 I CA -0.482 60.789 61.300 -0.048 0.000 1.224 149 I CB 0.826 38.767 38.000 -0.099 0.000 1.376 149 I HN 0.353 nan 8.210 nan 0.000 0.470 150 D N 6.262 126.779 120.400 0.196 0.000 2.280 150 D HA 0.206 4.656 4.640 -0.318 0.000 0.236 150 D C -0.843 175.618 176.300 0.268 0.000 1.082 150 D CA -0.193 53.958 54.000 0.251 0.000 0.834 150 D CB 0.658 41.648 40.800 0.318 0.000 1.100 150 D HN 0.213 nan 8.370 nan 0.000 0.486 151 Y N 3.676 124.040 120.300 0.105 0.000 2.480 151 Y HA 0.133 4.476 4.550 -0.344 0.000 0.341 151 Y C 0.508 176.521 175.900 0.188 0.000 1.031 151 Y CA -0.697 57.456 58.100 0.089 0.000 1.295 151 Y CB 0.597 38.991 38.460 -0.110 0.000 1.162 151 Y HN 0.216 nan 8.280 nan 0.000 0.523 152 I N 6.432 127.184 120.570 0.303 0.000 2.337 152 I HA 0.179 4.159 4.170 -0.318 0.000 0.291 152 I C -0.349 175.884 176.117 0.194 0.000 1.046 152 I CA -0.508 60.941 61.300 0.248 0.000 1.324 152 I CB 0.116 38.163 38.000 0.079 0.000 1.409 152 I HN 0.493 nan 8.210 nan 0.000 0.494 153 L N 7.009 128.381 121.223 0.247 0.000 2.341 153 L HA 0.558 4.708 4.340 -0.318 0.000 0.278 153 L C -0.638 176.327 176.870 0.159 0.000 1.005 153 L CA -0.738 54.205 54.840 0.172 0.000 0.818 153 L CB 2.022 44.172 42.059 0.150 0.000 1.259 153 L HN 0.303 nan 8.230 nan 0.000 0.418 154 L N 3.772 125.030 121.223 0.058 0.000 2.341 154 L HA 0.677 4.827 4.340 -0.318 0.000 0.278 154 L C -0.487 176.441 176.870 0.097 0.000 1.005 154 L CA -0.348 54.549 54.840 0.095 0.000 0.818 154 L CB 2.168 44.211 42.059 -0.027 0.000 1.259 154 L HN 0.231 nan 8.230 nan 0.000 0.418 155 V N 3.672 123.675 119.914 0.148 0.000 2.656 155 V HA 0.651 4.581 4.120 -0.318 0.000 0.307 155 V C -0.103 176.095 176.094 0.174 0.000 1.051 155 V CA -0.817 61.550 62.300 0.112 0.000 0.893 155 V CB 2.058 33.922 31.823 0.069 0.000 0.999 155 V HN 0.704 nan 8.190 nan 0.000 0.426 159 V N -0.976 118.981 119.914 0.072 0.000 2.919 159 V HA 0.826 4.755 4.120 -0.318 0.000 0.316 159 V C 0.193 176.321 176.094 0.057 0.000 1.077 159 V CA -0.538 61.796 62.300 0.056 0.000 0.977 159 V CB 1.916 33.769 31.823 0.049 0.000 1.039 159 V HN 0.495 nan 8.190 nan 0.000 0.441 160 T N 4.212 118.782 114.554 0.027 0.000 2.799 160 T HA 0.681 4.840 4.350 -0.318 0.000 0.286 160 T C -0.281 174.413 174.700 -0.010 0.000 0.973 160 T CA -0.243 61.869 62.100 0.020 0.000 1.035 160 T CB 0.820 69.694 68.868 0.010 0.000 0.932 160 T HN 0.619 nan 8.240 nan 0.000 0.469 161 L N 3.527 124.739 121.223 -0.019 0.000 2.329 161 L HA 0.554 4.704 4.340 -0.318 0.000 0.279 161 L C 0.495 177.311 176.870 -0.090 0.000 1.014 161 L CA -0.644 54.130 54.840 -0.110 0.000 0.814 161 L CB 1.302 43.215 42.059 -0.243 0.000 1.257 161 L HN 0.694 nan 8.230 nan 0.000 0.424 162 N N 3.607 122.239 118.700 -0.113 0.000 2.710 162 N HA 0.314 4.864 4.740 -0.318 0.000 0.244 162 N C -2.850 172.597 175.510 -0.105 0.000 1.321 162 N CA -1.090 51.913 53.050 -0.078 0.000 0.758 162 N CB 1.955 40.419 38.487 -0.038 0.000 1.284 162 N HN 0.278 nan 8.380 nan 0.000 0.530 163 P HA 0.131 nan 4.420 nan 0.000 0.274 163 P C -0.850 176.407 177.300 -0.072 0.000 1.237 163 P CA -0.174 62.837 63.100 -0.148 0.000 0.793 163 P CB 0.812 32.377 31.700 -0.225 0.000 0.977 164 D N 2.358 122.718 120.400 -0.067 0.000 2.325 164 D HA 0.073 4.522 4.640 -0.318 0.000 0.251 164 D C -1.332 174.944 176.300 -0.039 0.000 1.196 164 D CA -2.172 51.800 54.000 -0.047 0.000 0.866 164 D CB 0.574 41.344 40.800 -0.050 0.000 1.101 164 D HN 0.159 nan 8.370 nan 0.000 0.476 165 P HA -0.139 nan 4.420 nan 0.000 0.222 165 P C 1.043 178.323 177.300 -0.034 0.000 1.147 165 P CA 0.643 63.730 63.100 -0.021 0.000 0.790 165 P CB 0.270 31.963 31.700 -0.012 0.000 0.780 166 N N -0.091 118.587 118.700 -0.038 0.000 2.396 166 N HA -0.110 4.439 4.740 -0.318 0.000 0.180 166 N C 1.438 176.914 175.510 -0.056 0.000 1.028 166 N CA 0.762 53.785 53.050 -0.045 0.000 0.893 166 N CB 0.223 38.684 38.487 -0.043 0.000 0.967 166 N HN 0.052 nan 8.380 nan 0.000 0.440 167 E N -0.077 120.089 120.200 -0.058 0.000 2.201 167 E HA 0.213 4.373 4.350 -0.318 0.000 0.193 167 E C 0.151 176.706 176.600 -0.073 0.000 0.957 167 E CA 0.288 56.648 56.400 -0.067 0.000 0.858 167 E CB 1.092 30.751 29.700 -0.068 0.000 0.816 167 E HN 0.310 nan 8.360 nan 0.000 0.475 168 I N 1.079 121.608 120.570 -0.068 0.000 2.478 168 I HA 0.143 4.123 4.170 -0.318 0.000 0.287 168 I C 1.002 177.087 176.117 -0.053 0.000 1.042 168 I CA -0.276 60.982 61.300 -0.070 0.000 1.067 168 I CB 2.560 40.523 38.000 -0.062 0.000 1.233 168 I HN -0.198 nan 8.210 nan 0.000 0.431 169 K N 3.352 123.698 120.400 -0.090 0.000 2.062 169 K HA 0.037 4.166 4.320 -0.318 0.000 0.205 169 K C 0.451 177.017 176.600 -0.056 0.000 1.051 169 K CA 1.058 57.293 56.287 -0.086 0.000 0.941 169 K CB 0.340 32.753 32.500 -0.145 0.000 0.719 169 K HN 0.757 nan 8.250 nan 0.000 0.440 170 S N -1.888 113.770 115.700 -0.070 0.000 2.611 170 S HA 0.429 4.709 4.470 -0.318 0.000 0.268 170 S C -1.360 173.265 174.600 0.041 0.000 1.156 170 S CA -1.088 57.094 58.200 -0.031 0.000 0.817 170 S CB 1.035 64.193 63.200 -0.070 0.000 1.122 170 S HN 0.267 nan 8.310 nan 0.000 0.466 171 Y N -2.044 118.220 120.300 -0.059 0.000 2.625 171 Y HA 0.868 5.227 4.550 -0.318 0.000 0.338 171 Y C -0.713 175.157 175.900 -0.050 0.000 1.123 171 Y CA -1.056 56.992 58.100 -0.087 0.000 1.046 171 Y CB 0.915 39.285 38.460 -0.150 0.000 1.299 171 Y HN 1.498 nan 8.280 nan 0.000 0.464 172 C N -0.519 118.773 119.300 -0.014 0.000 3.283 172 C HA 0.617 4.886 4.460 -0.318 0.000 0.359 172 C C -1.844 173.117 174.990 -0.049 0.000 1.160 172 C CA -1.247 57.748 59.018 -0.038 0.000 1.232 172 C CB 0.071 27.816 27.740 0.008 0.000 1.571 172 C HN 0.904 nan 8.230 nan 0.000 0.522 173 Y N 1.733 122.098 120.300 0.108 0.000 2.313 173 Y HA 0.566 4.930 4.550 -0.311 0.000 0.332 173 Y C 0.849 176.832 175.900 0.138 0.000 1.071 173 Y CA -0.238 57.932 58.100 0.118 0.000 1.169 173 Y CB 1.412 39.946 38.460 0.123 0.000 1.192 173 Y HN 0.811 nan 8.280 nan 0.000 0.487 174 V N 0.248 120.366 119.914 0.340 0.000 2.680 174 V HA 0.751 4.680 4.120 -0.318 0.000 0.309 174 V C -0.060 176.318 176.094 0.472 0.000 1.052 174 V CA -1.107 61.393 62.300 0.333 0.000 0.908 174 V CB 1.360 33.359 31.823 0.294 0.000 1.001 174 V HN 0.773 nan 8.190 nan 0.000 0.431 175 S N 2.996 118.888 115.700 0.321 0.000 2.624 175 S HA 0.362 4.642 4.470 -0.318 0.000 0.263 175 S C 0.870 175.502 174.600 0.054 0.000 1.287 175 S CA -0.208 58.135 58.200 0.237 0.000 0.990 175 S CB 0.762 64.022 63.200 0.101 0.000 0.950 175 S HN 0.825 nan 8.310 nan 0.000 0.561 176 K N 0.475 120.621 120.400 -0.423 0.000 2.074 176 K HA -0.133 3.996 4.320 -0.318 0.000 0.209 176 K C 1.996 178.536 176.600 -0.100 0.000 1.048 176 K CA 1.686 57.600 56.287 -0.620 0.000 0.926 176 K CB -0.193 31.913 32.500 -0.658 0.000 0.713 176 K HN 0.589 nan 8.250 nan 0.000 0.444 177 E N 0.800 120.946 120.200 -0.089 0.000 2.107 177 E HA -0.139 4.020 4.350 -0.318 0.000 0.191 177 E C 1.855 178.465 176.600 0.016 0.000 0.982 177 E CA 1.006 57.377 56.400 -0.048 0.000 0.809 177 E CB 0.005 29.671 29.700 -0.057 0.000 0.756 177 E HN 0.402 nan 8.360 nan 0.000 0.459 178 E N 0.639 120.873 120.200 0.055 0.000 2.150 178 E HA -0.151 4.008 4.350 -0.318 0.000 0.193 178 E C 2.036 178.708 176.600 0.121 0.000 0.985 178 E CA 0.464 56.912 56.400 0.080 0.000 0.814 178 E CB -0.043 29.717 29.700 0.100 0.000 0.752 178 E HN 0.027 nan 8.360 nan 0.000 0.466 179 L N 1.517 122.871 121.223 0.219 0.000 2.072 179 L HA -0.134 4.015 4.340 -0.318 0.000 0.205 179 L C 1.781 178.811 176.870 0.266 0.000 1.079 179 L CA 1.770 56.794 54.840 0.307 0.000 0.752 179 L CB -0.098 42.273 42.059 0.519 0.000 0.906 179 L HN -0.121 nan 8.230 nan 0.000 0.436 180 K N -0.479 120.057 120.400 0.225 0.000 2.074 180 K HA -0.258 3.872 4.320 -0.318 0.000 0.209 180 K C 2.104 178.726 176.600 0.036 0.000 1.048 180 K CA 1.915 58.252 56.287 0.082 0.000 0.926 180 K CB -0.202 32.247 32.500 -0.084 0.000 0.713 180 K HN 0.462 nan 8.250 nan 0.000 0.444 181 E N 0.902 121.119 120.200 0.027 0.000 2.077 181 E HA -0.178 3.981 4.350 -0.318 0.000 0.193 181 E C 2.064 178.661 176.600 -0.005 0.000 0.989 181 E CA 0.710 57.111 56.400 0.001 0.000 0.800 181 E CB 0.021 29.720 29.700 -0.002 0.000 0.746 181 E HN 0.184 nan 8.360 nan 0.000 0.452 182 L N 0.579 121.805 121.223 0.006 0.000 2.093 182 L HA -0.144 4.006 4.340 -0.318 0.000 0.208 182 L C 2.138 179.006 176.870 -0.003 0.000 1.085 182 L CA 0.995 55.810 54.840 -0.041 0.000 0.755 182 L CB -0.020 42.005 42.059 -0.056 0.000 0.904 182 L HN 0.186 nan 8.230 nan 0.000 0.435 183 L N -0.806 120.453 121.223 0.060 0.000 2.291 183 L HA -0.173 3.977 4.340 -0.318 0.000 0.214 183 L C 2.370 179.253 176.870 0.022 0.000 1.120 183 L CA 0.998 55.876 54.840 0.063 0.000 0.799 183 L CB -0.374 41.743 42.059 0.097 0.000 0.925 183 L HN 0.216 nan 8.230 nan 0.000 0.446 184 K N -0.072 120.331 120.400 0.005 0.000 2.167 184 K HA -0.075 4.054 4.320 -0.318 0.000 0.203 184 K C 2.059 178.652 176.600 -0.011 0.000 1.052 184 K CA 0.748 57.030 56.287 -0.008 0.000 0.956 184 K CB 0.109 32.599 32.500 -0.017 0.000 0.735 184 K HN 0.184 nan 8.250 nan 0.000 0.451 185 K N 0.485 120.874 120.400 -0.019 0.000 2.097 185 K HA -0.041 4.089 4.320 -0.318 0.000 0.205 185 K C 2.174 178.769 176.600 -0.010 0.000 1.050 185 K CA 1.063 57.336 56.287 -0.024 0.000 0.938 185 K CB -0.026 32.444 32.500 -0.051 0.000 0.718 185 K HN 0.095 nan 8.250 nan 0.000 0.442 186 A N 1.629 124.448 122.820 -0.003 0.000 1.873 186 A HA -0.080 4.050 4.320 -0.318 0.000 0.215 186 A C 2.374 179.969 177.584 0.017 0.000 1.186 186 A CA 1.743 53.792 52.037 0.019 0.000 0.616 186 A CB -0.614 18.409 19.000 0.039 0.000 0.823 186 A HN 0.306 nan 8.150 nan 0.000 0.442 187 A N 0.137 122.963 122.820 0.010 0.000 2.019 187 A HA -0.026 4.103 4.320 -0.318 0.000 0.219 187 A C 2.147 179.734 177.584 0.005 0.000 1.164 187 A CA 2.003 54.043 52.037 0.005 0.000 0.644 187 A CB -0.659 18.339 19.000 -0.002 0.000 0.805 187 A HN 1.027 nan 8.150 nan 0.000 0.449 188 S N -2.234 113.468 115.700 0.004 0.000 2.572 188 S HA 0.427 4.706 4.470 -0.318 0.000 0.228 188 S C 1.202 175.807 174.600 0.009 0.000 0.963 188 S CA 0.816 59.018 58.200 0.004 0.000 0.939 188 S CB -0.254 62.945 63.200 -0.001 0.000 0.804 188 S HN 1.835 nan 8.310 nan 0.000 0.480 189 G N 1.587 110.396 108.800 0.015 0.000 2.153 189 G HA2 -0.300 3.470 3.960 -0.318 0.000 0.252 189 G HA3 -0.300 3.470 3.960 -0.318 0.000 0.252 189 G C 0.552 175.467 174.900 0.025 0.000 0.994 189 G CA 0.590 45.704 45.100 0.023 0.000 0.698 189 G HN 0.606 nan 8.290 nan 0.000 0.521 190 E N -0.667 119.544 120.200 0.019 0.000 2.122 190 E HA 0.188 4.348 4.350 -0.318 0.000 0.190 190 E C 1.596 178.217 176.600 0.035 0.000 0.977 190 E CA 1.185 57.596 56.400 0.018 0.000 0.820 190 E CB 0.164 29.865 29.700 0.002 0.000 0.770 190 E HN 0.897 nan 8.360 nan 0.000 0.462 191 I N -2.397 118.198 120.570 0.041 0.000 3.322 191 I HA 0.459 4.439 4.170 -0.318 0.000 0.313 191 I C -0.877 175.304 176.117 0.108 0.000 1.129 191 I CA -1.334 60.025 61.300 0.098 0.000 0.963 191 I CB 1.853 39.905 38.000 0.087 0.000 1.273 191 I HN -0.383 nan 8.210 nan 0.000 0.473 192 K N 2.041 122.541 120.400 0.167 0.000 2.259 192 K HA 0.742 4.871 4.320 -0.318 0.000 0.249 192 K C -1.123 175.561 176.600 0.140 0.000 0.942 192 K CA -0.676 55.683 56.287 0.119 0.000 0.816 192 K CB 2.706 35.260 32.500 0.090 0.000 1.155 192 K HN 0.702 nan 8.250 nan 0.000 0.428 193 I N -1.885 118.723 120.570 0.063 0.000 2.785 193 I HA 0.459 4.439 4.170 -0.318 0.000 0.302 193 I C 0.164 176.174 176.117 -0.179 0.000 1.069 193 I CA -0.864 60.443 61.300 0.012 0.000 1.045 193 I CB 2.053 40.136 38.000 0.138 0.000 1.236 193 I HN 0.578 nan 8.210 nan 0.000 0.429 194 T N 1.141 115.431 114.554 -0.440 0.000 2.900 194 T HA 0.283 4.442 4.350 -0.318 0.000 0.307 194 T C -1.521 172.697 174.700 -0.803 0.000 1.065 194 T CA -1.082 60.443 62.100 -0.959 0.000 1.105 194 T CB 0.648 68.391 68.868 -1.876 0.000 0.979 194 T HN 0.630 nan 8.240 nan 0.000 0.544 195 P HA -0.044 nan 4.420 nan 0.000 0.219 195 P C 1.394 178.502 177.300 -0.321 0.000 1.150 195 P CA 1.202 64.086 63.100 -0.361 0.000 0.814 195 P CB -0.247 31.363 31.700 -0.150 0.000 0.787 196 W N -0.908 120.163 121.300 -0.381 0.000 2.436 196 W HA 0.004 4.581 4.660 -0.138 0.000 0.284 196 W C 1.953 178.410 176.519 -0.104 0.000 1.225 196 W CA 0.114 57.180 57.345 -0.464 0.000 1.271 196 W CB -1.860 27.204 29.460 -0.661 0.000 1.114 196 W HN -0.208 nan 8.180 nan 0.000 0.559 197 F N 2.344 121.967 119.950 -0.545 0.000 2.186 197 F HA -0.019 4.302 4.527 -0.343 0.000 0.299 197 F C 2.582 178.325 175.800 -0.095 0.000 1.090 197 F CA 2.143 60.016 58.000 -0.211 0.000 1.307 197 F CB -0.550 38.233 39.000 -0.362 0.000 1.019 197 F HN -0.093 nan 8.300 nan 0.000 0.489 198 K N 0.671 120.956 120.400 -0.191 0.000 2.009 198 K HA -0.197 3.932 4.320 -0.318 0.000 0.210 198 K C 2.201 178.707 176.600 -0.156 0.000 1.049 198 K CA 2.132 58.310 56.287 -0.180 0.000 0.929 198 K CB -0.464 31.970 32.500 -0.109 0.000 0.714 198 K HN 0.337 nan 8.250 nan 0.000 0.440 199 I N 1.075 121.584 120.570 -0.102 0.000 2.091 199 I HA -0.355 3.624 4.170 -0.318 0.000 0.239 199 I C 2.324 178.413 176.117 -0.047 0.000 1.061 199 I CA 1.605 62.877 61.300 -0.048 0.000 1.317 199 I CB -0.263 37.734 38.000 -0.004 0.000 1.031 199 I HN 0.223 nan 8.210 nan 0.000 0.401 200 I N 0.384 120.951 120.570 -0.005 0.000 2.315 200 I HA -0.234 3.746 4.170 -0.318 0.000 0.248 200 I C 2.725 178.719 176.117 -0.206 0.000 1.117 200 I CA 1.151 62.455 61.300 0.006 0.000 1.404 200 I CB -0.486 37.639 38.000 0.208 0.000 1.071 200 I HN 0.185 nan 8.210 nan 0.000 0.419 201 A N 0.802 123.427 122.820 -0.325 0.000 1.933 201 A HA -0.116 4.013 4.320 -0.318 0.000 0.218 201 A C 2.504 180.016 177.584 -0.119 0.000 1.175 201 A CA 1.779 53.604 52.037 -0.352 0.000 0.628 201 A CB -0.731 17.944 19.000 -0.543 0.000 0.814 201 A HN 0.418 nan 8.150 nan 0.000 0.444 202 A N -1.696 121.046 122.820 -0.130 0.000 2.066 202 A HA 0.084 4.213 4.320 -0.318 0.000 0.218 202 A C 2.118 179.609 177.584 -0.155 0.000 1.157 202 A CA 2.111 54.093 52.037 -0.092 0.000 0.670 202 A CB -0.440 18.504 19.000 -0.093 0.000 0.804 202 A HN 0.432 nan 8.150 nan 0.000 0.453 203 T N -2.459 111.938 114.554 -0.261 0.000 3.151 203 T HA 0.257 4.417 4.350 -0.318 0.000 0.239 203 T C 1.151 175.433 174.700 -0.697 0.000 0.979 203 T CA 0.786 62.592 62.100 -0.491 0.000 1.194 203 T CB -0.121 68.379 68.868 -0.614 0.000 0.982 203 T HN 0.309 nan 8.240 nan 0.000 0.428 204 F N 0.360 119.947 119.950 -0.606 0.000 2.602 204 F HA 0.402 4.741 4.527 -0.312 0.000 0.284 204 F C 1.726 176.698 175.800 -1.382 0.000 1.111 204 F CA -0.320 56.989 58.000 -1.153 0.000 1.405 204 F CB -0.341 37.584 39.000 -1.792 0.000 1.121 204 F HN 0.002 nan 8.300 nan 0.000 0.603 205 L N -0.275 120.482 121.223 -0.777 0.000 2.012 205 L HA -0.186 3.964 4.340 -0.318 0.000 0.210 205 L C 1.916 178.612 176.870 -0.290 0.000 1.073 205 L CA 2.116 56.602 54.840 -0.591 0.000 0.748 205 L CB -0.918 40.855 42.059 -0.477 0.000 0.891 205 L HN 0.050 nan 8.230 nan 0.000 0.431 206 F N -0.140 119.779 119.950 -0.051 0.000 2.325 206 F HA -0.083 4.262 4.527 -0.304 0.000 0.299 206 F C 2.260 178.072 175.800 0.021 0.000 1.090 206 F CA 1.083 59.134 58.000 0.086 0.000 1.392 206 F CB -0.496 38.508 39.000 0.006 0.000 1.053 206 F HN 0.065 nan 8.300 nan 0.000 0.521 207 K N -0.735 119.670 120.400 0.007 0.000 2.025 207 K HA -0.181 3.948 4.320 -0.318 0.000 0.207 207 K C 1.954 178.467 176.600 -0.144 0.000 1.049 207 K CA 1.522 57.794 56.287 -0.025 0.000 0.933 207 K CB -0.475 31.991 32.500 -0.057 0.000 0.714 207 K HN 0.205 nan 8.250 nan 0.000 0.438 208 W N 0.500 121.515 121.300 -0.475 0.000 2.358 208 W HA -0.185 4.270 4.660 -0.341 0.000 0.303 208 W C 1.958 178.326 176.519 -0.251 0.000 1.208 208 W CA -0.002 56.966 57.345 -0.629 0.000 1.274 208 W CB -1.199 27.936 29.460 -0.542 0.000 1.138 208 W HN 0.272 nan 8.180 nan 0.000 0.515 209 W N 1.723 122.990 121.300 -0.054 0.000 2.358 209 W HA -0.169 4.312 4.660 -0.298 0.000 0.303 209 W C 1.686 178.169 176.519 -0.060 0.000 1.208 209 W CA 1.687 58.963 57.345 -0.115 0.000 1.274 209 W CB -0.867 28.606 29.460 0.022 0.000 1.138 209 W HN -0.091 nan 8.180 nan 0.000 0.515 210 D N -0.721 119.840 120.400 0.268 0.000 2.264 210 D HA -0.115 4.334 4.640 -0.318 0.000 0.208 210 D C 0.470 176.869 176.300 0.165 0.000 0.966 210 D CA 1.008 55.112 54.000 0.172 0.000 0.864 210 D CB -0.176 40.717 40.800 0.155 0.000 0.933 210 D HN 0.199 nan 8.370 nan 0.000 0.499 211 N N 0.570 119.380 118.700 0.184 0.000 2.598 211 N HA 0.127 4.676 4.740 -0.318 0.000 0.309 211 N C 1.295 176.862 175.510 0.095 0.000 1.645 211 N CA -0.055 53.126 53.050 0.218 0.000 0.936 211 N CB 1.055 39.843 38.487 0.503 0.000 1.323 211 N HN 0.159 nan 8.380 nan 0.000 0.497 212 L N 0.045 121.252 121.223 -0.026 0.000 2.131 212 L HA -0.126 4.024 4.340 -0.318 0.000 0.210 212 L C 1.464 178.259 176.870 -0.125 0.000 1.092 212 L CA 1.325 56.087 54.840 -0.130 0.000 0.759 212 L CB -0.207 41.722 42.059 -0.217 0.000 0.903 212 L HN 0.229 nan 8.230 nan 0.000 0.435 213 N N -1.407 117.171 118.700 -0.203 0.000 2.270 213 N HA -0.093 4.456 4.740 -0.318 0.000 0.181 213 N C 0.318 175.621 175.510 -0.344 0.000 1.016 213 N CA 0.678 53.524 53.050 -0.340 0.000 0.870 213 N CB 0.119 38.281 38.487 -0.541 0.000 0.979 213 N HN 0.317 nan 8.380 nan 0.000 0.431 214 H N 0.375 119.492 119.070 0.078 0.000 2.328 214 H HA 0.222 4.588 4.556 -0.317 0.000 0.230 214 H C 0.482 175.906 175.328 0.160 0.000 1.481 214 H CA -0.210 55.891 56.048 0.087 0.000 1.306 214 H CB 0.154 29.962 29.762 0.076 0.000 1.531 214 H HN 0.150 nan 8.280 nan 0.000 0.533 215 L N -0.069 121.270 121.223 0.193 0.000 2.478 215 L HA -0.054 4.096 4.340 -0.318 0.000 0.223 215 L C 2.058 179.045 176.870 0.196 0.000 1.140 215 L CA 0.174 55.150 54.840 0.226 0.000 0.842 215 L CB -0.007 42.063 42.059 0.019 0.000 0.953 215 L HN 0.392 nan 8.230 nan 0.000 0.452 216 N N 0.865 119.624 118.700 0.098 0.000 2.069 216 N HA -0.245 4.304 4.740 -0.318 0.000 0.191 216 N C 1.668 177.152 175.510 -0.043 0.000 1.031 216 N CA 1.732 54.787 53.050 0.008 0.000 0.852 216 N CB -0.146 38.336 38.487 -0.009 0.000 1.018 216 N HN 0.552 nan 8.380 nan 0.000 0.423 217 Q N -0.479 119.251 119.800 -0.118 0.000 2.449 217 Q HA -0.113 4.037 4.340 -0.318 0.000 0.214 217 Q C 0.868 176.661 176.000 -0.345 0.000 0.986 217 Q CA 1.341 56.972 55.803 -0.287 0.000 0.893 217 Q CB -0.380 28.095 28.738 -0.439 0.000 0.940 217 Q HN 0.396 nan 8.270 nan 0.000 0.477 218 F N -0.013 119.963 119.950 0.044 0.000 2.717 218 F HA 0.187 4.527 4.527 -0.311 0.000 0.295 218 F C 0.502 176.277 175.800 -0.040 0.000 1.117 218 F CA -0.581 57.470 58.000 0.085 0.000 1.361 218 F CB 0.563 39.651 39.000 0.146 0.000 1.112 218 F HN -0.203 nan 8.300 nan 0.000 0.594 219 V N 2.188 122.101 119.914 -0.002 0.000 2.425 219 V HA 0.002 3.932 4.120 -0.318 0.000 0.276 219 V C -0.385 175.569 176.094 -0.232 0.000 1.017 219 V CA 0.305 62.478 62.300 -0.213 0.000 1.062 219 V CB 0.141 31.765 31.823 -0.333 0.000 0.997 219 V HN 0.080 nan 8.190 nan 0.000 0.476 220 D N 3.435 123.732 120.400 -0.172 0.000 2.389 220 D HA 0.272 4.722 4.640 -0.318 0.000 0.256 220 D C 0.414 176.713 176.300 -0.001 0.000 1.239 220 D CA -0.446 53.519 54.000 -0.058 0.000 0.925 220 D CB 0.717 41.604 40.800 0.146 0.000 1.145 220 D HN 0.676 nan 8.370 nan 0.000 0.542 221 H N 1.428 120.423 119.070 -0.124 0.000 2.517 221 H HA 0.171 4.536 4.556 -0.317 0.000 0.282 221 H C 0.730 176.058 175.328 -0.001 0.000 1.023 221 H CA 0.027 56.013 56.048 -0.104 0.000 1.169 221 H CB 1.347 31.049 29.762 -0.099 0.000 1.454 221 H HN 0.314 nan 8.280 nan 0.000 0.556 222 E N 0.724 120.981 120.200 0.095 0.000 2.332 222 E HA 0.049 4.208 4.350 -0.318 0.000 0.202 222 E C 0.509 177.119 176.600 0.017 0.000 0.877 222 E CA 0.100 56.532 56.400 0.053 0.000 0.979 222 E CB 0.809 30.525 29.700 0.026 0.000 0.969 222 E HN 0.165 nan 8.360 nan 0.000 0.495 223 K N 1.653 122.047 120.400 -0.010 0.000 2.227 223 K HA 0.352 4.481 4.320 -0.318 0.000 0.280 223 K C -0.619 175.930 176.600 -0.085 0.000 1.041 223 K CA -0.272 55.948 56.287 -0.112 0.000 0.905 223 K CB 0.698 33.034 32.500 -0.273 0.000 1.068 223 K HN -0.117 nan 8.250 nan 0.000 0.470 224 I N 5.511 126.042 120.570 -0.065 0.000 2.306 224 I HA 0.129 4.109 4.170 -0.318 0.000 0.288 224 I C -0.664 175.481 176.117 0.047 0.000 1.036 224 I CA -0.751 60.575 61.300 0.044 0.000 1.221 224 I CB 0.442 38.477 38.000 0.058 0.000 1.385 224 I HN 0.528 nan 8.210 nan 0.000 0.472 225 Y N 5.982 126.395 120.300 0.188 0.000 2.465 225 Y HA 0.228 4.588 4.550 -0.318 0.000 0.331 225 Y C 0.827 176.870 175.900 0.237 0.000 1.102 225 Y CA 0.031 58.272 58.100 0.235 0.000 1.358 225 Y CB 0.342 39.012 38.460 0.350 0.000 1.213 225 Y HN 0.507 nan 8.280 nan 0.000 0.525 226 R N 0.000 120.679 120.500 0.299 0.000 2.786 226 R HA 0.000 4.149 4.340 -0.318 0.000 0.208 226 R CA 0.000 56.230 56.100 0.217 0.000 0.921 226 R CB 0.000 30.380 30.300 0.133 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535