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 1f17_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDECV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY KLE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.616 176.600 0.027 0.000 0.988 12 K CA 0.000 56.303 56.287 0.027 0.000 0.838 12 K CB 0.000 32.516 32.500 0.027 0.000 1.064 13 I N 4.837 125.430 120.570 0.039 0.000 2.339 13 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 13 I C 0.181 176.338 176.117 0.066 0.000 0.994 13 I CA -0.877 60.449 61.300 0.044 0.000 1.191 13 I CB 1.142 39.179 38.000 0.062 0.000 1.343 13 I HN 0.387 nan 8.210 nan 0.000 0.458 14 I N 6.562 127.171 120.570 0.066 0.000 2.396 14 I HA 0.104 4.273 4.170 -0.000 0.000 0.289 14 I C 0.194 176.383 176.117 0.119 0.000 1.056 14 I CA -0.644 60.711 61.300 0.092 0.000 1.365 14 I CB 1.129 39.180 38.000 0.084 0.000 1.407 14 I HN 0.241 nan 8.210 nan 0.000 0.509 15 V N 8.655 128.648 119.914 0.131 0.000 2.452 15 V HA -0.042 4.078 4.120 -0.000 0.000 0.286 15 V C 1.130 177.381 176.094 0.263 0.000 0.995 15 V CA 0.571 62.937 62.300 0.110 0.000 1.116 15 V CB -0.052 31.704 31.823 -0.111 0.000 0.954 15 V HN 0.724 nan 8.190 nan 0.000 0.473 16 K N 2.035 122.567 120.400 0.220 0.000 2.424 16 K HA 0.156 4.476 4.320 -0.000 0.000 0.198 16 K C 0.570 177.313 176.600 0.239 0.000 1.190 16 K CA 0.252 56.684 56.287 0.243 0.000 0.935 16 K CB 0.349 32.934 32.500 0.142 0.000 1.087 16 K HN 0.713 nan 8.250 nan 0.000 0.524 17 H N 1.088 120.218 119.070 0.100 0.000 2.511 17 H HA 0.413 4.969 4.556 -0.000 0.000 0.328 17 H C -1.291 174.040 175.328 0.005 0.000 1.044 17 H CA -0.478 55.606 56.048 0.060 0.000 1.212 17 H CB 0.938 30.719 29.762 0.033 0.000 1.428 17 H HN -0.321 nan 8.280 nan 0.000 0.483 18 V N 4.872 124.667 119.914 -0.199 0.000 2.604 18 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 18 V C 0.017 176.033 176.094 -0.130 0.000 1.043 18 V CA -0.763 61.469 62.300 -0.114 0.000 0.888 18 V CB 2.024 33.774 31.823 -0.122 0.000 0.995 18 V HN 0.843 nan 8.190 nan 0.000 0.429 19 T N 3.812 118.355 114.554 -0.018 0.000 2.788 19 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 19 T C -0.345 174.320 174.700 -0.059 0.000 1.009 19 T CA -0.331 61.761 62.100 -0.013 0.000 0.949 19 T CB 1.246 70.135 68.868 0.035 0.000 0.946 19 T HN 0.343 nan 8.240 nan 0.000 0.453 20 V N 5.605 125.475 119.914 -0.072 0.000 2.350 20 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 20 V C 0.079 176.118 176.094 -0.092 0.000 1.028 20 V CA -0.737 61.516 62.300 -0.080 0.000 0.860 20 V CB 0.836 32.608 31.823 -0.086 0.000 0.990 20 V HN 0.814 nan 8.190 nan 0.000 0.453 21 I N 4.769 125.274 120.570 -0.108 0.000 2.307 21 I HA 0.705 4.874 4.170 -0.000 0.000 0.289 21 I C 0.689 176.742 176.117 -0.107 0.000 1.021 21 I CA -0.090 61.133 61.300 -0.130 0.000 1.224 21 I CB 1.269 39.147 38.000 -0.203 0.000 1.376 21 I HN 0.838 nan 8.210 nan 0.000 0.470 22 G N 3.613 112.356 108.800 -0.094 0.000 3.306 22 G HA2 0.010 3.970 3.960 -0.000 0.000 0.672 22 G HA3 0.010 3.970 3.960 -0.000 0.000 0.672 22 G C 0.025 174.880 174.900 -0.075 0.000 1.212 22 G CA -0.518 44.534 45.100 -0.081 0.000 1.150 22 G HN 0.934 nan 8.290 nan 0.000 0.509 23 G N 0.583 109.341 108.800 -0.069 0.000 3.518 23 G HA2 0.618 4.578 3.960 -0.000 0.000 0.273 23 G HA3 0.618 4.578 3.960 -0.000 0.000 0.273 23 G C 0.969 175.833 174.900 -0.060 0.000 1.199 23 G CA 0.948 46.010 45.100 -0.064 0.000 0.899 23 G HN 1.195 nan 8.290 nan 0.000 0.533 24 G N -0.129 108.633 108.800 -0.063 0.000 2.494 24 G HA2 0.329 4.288 3.960 -0.000 0.000 0.270 24 G HA3 0.329 4.288 3.960 -0.000 0.000 0.270 24 G C 1.142 176.005 174.900 -0.062 0.000 1.423 24 G CA -0.254 44.809 45.100 -0.061 0.000 1.055 24 G HN 0.188 nan 8.290 nan 0.000 0.536 25 L N -0.637 120.548 121.223 -0.062 0.000 2.010 25 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 25 L C 2.757 179.588 176.870 -0.065 0.000 1.077 25 L CA 2.258 57.061 54.840 -0.062 0.000 0.773 25 L CB -0.342 41.677 42.059 -0.068 0.000 0.892 25 L HN 0.376 nan 8.230 nan 0.000 0.436 26 M N -1.042 118.517 119.600 -0.068 0.000 2.134 26 M HA 0.028 4.507 4.480 -0.000 0.000 0.262 26 M C 2.366 178.593 176.300 -0.122 0.000 1.076 26 M CA 1.578 56.830 55.300 -0.081 0.000 1.143 26 M CB -2.204 30.365 32.600 -0.052 0.000 1.346 26 M HN 0.406 nan 8.290 nan 0.000 0.421 27 G N 0.156 108.894 108.800 -0.103 0.000 2.442 27 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 27 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 27 G C 1.674 176.501 174.900 -0.121 0.000 1.141 27 G CA 1.303 46.333 45.100 -0.118 0.000 0.763 27 G HN 0.536 nan 8.290 nan 0.000 0.554 28 A N 0.802 123.565 122.820 -0.095 0.000 1.933 28 A HA 0.154 4.473 4.320 -0.000 0.000 0.218 28 A C 2.683 180.212 177.584 -0.090 0.000 1.175 28 A CA 2.113 54.102 52.037 -0.081 0.000 0.628 28 A CB -0.965 17.998 19.000 -0.061 0.000 0.814 28 A HN 0.512 nan 8.150 nan 0.000 0.444 29 G N -0.061 108.676 108.800 -0.105 0.000 2.402 29 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 29 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 29 G C 1.525 176.321 174.900 -0.173 0.000 1.162 29 G CA 1.007 46.042 45.100 -0.109 0.000 0.777 29 G HN 0.468 nan 8.290 nan 0.000 0.539 30 I N 1.523 121.923 120.570 -0.283 0.000 2.163 30 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 30 I C 3.314 179.300 176.117 -0.219 0.000 1.085 30 I CA 1.084 62.132 61.300 -0.420 0.000 1.347 30 I CB -0.266 37.400 38.000 -0.557 0.000 1.044 30 I HN 0.242 nan 8.210 nan 0.000 0.408 31 A N 0.051 122.780 122.820 -0.152 0.000 1.908 31 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 31 A C 2.331 179.877 177.584 -0.063 0.000 1.181 31 A CA 2.024 54.006 52.037 -0.091 0.000 0.627 31 A CB -0.786 18.166 19.000 -0.080 0.000 0.818 31 A HN 0.532 nan 8.150 nan 0.000 0.445 32 Q N -0.308 119.452 119.800 -0.066 0.000 2.061 32 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 32 Q C 1.980 177.966 176.000 -0.023 0.000 0.984 32 Q CA 2.218 57.998 55.803 -0.038 0.000 0.846 32 Q CB -0.215 28.502 28.738 -0.036 0.000 0.902 32 Q HN 0.426 nan 8.270 nan 0.000 0.421 33 V N 0.862 120.750 119.914 -0.043 0.000 2.427 33 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 33 V C 2.331 178.429 176.094 0.007 0.000 1.051 33 V CA 1.633 63.919 62.300 -0.024 0.000 1.048 33 V CB -1.015 30.779 31.823 -0.049 0.000 0.666 33 V HN 0.498 nan 8.190 nan 0.000 0.456 34 A N 0.181 122.997 122.820 -0.007 0.000 1.898 34 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 34 A C 2.429 180.124 177.584 0.186 0.000 1.181 34 A CA 1.950 54.030 52.037 0.072 0.000 0.620 34 A CB -0.755 18.264 19.000 0.031 0.000 0.819 34 A HN 0.547 nan 8.150 nan 0.000 0.442 35 A N -0.220 122.648 122.820 0.079 0.000 1.933 35 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 35 A C 2.386 180.003 177.584 0.055 0.000 1.175 35 A CA 1.875 53.947 52.037 0.059 0.000 0.628 35 A CB -0.845 18.163 19.000 0.014 0.000 0.814 35 A HN 1.071 nan 8.150 nan 0.000 0.444 36 A N -0.461 122.389 122.820 0.050 0.000 2.168 36 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 36 A C 1.846 179.458 177.584 0.047 0.000 1.152 36 A CA 1.762 53.824 52.037 0.041 0.000 0.716 36 A CB -0.797 18.225 19.000 0.036 0.000 0.794 36 A HN 0.728 nan 8.150 nan 0.000 0.465 37 T N -4.783 109.819 114.554 0.081 0.000 3.243 37 T HA 0.456 4.806 4.350 -0.000 0.000 0.264 37 T C 1.056 175.719 174.700 -0.062 0.000 1.000 37 T CA 0.729 62.863 62.100 0.056 0.000 0.901 37 T CB -0.054 68.889 68.868 0.125 0.000 1.083 37 T HN 1.529 nan 8.240 nan 0.000 0.559 38 G N 1.297 110.066 108.800 -0.051 0.000 2.136 38 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.242 38 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.242 38 G C -0.268 174.513 174.900 -0.199 0.000 0.989 38 G CA -0.092 44.931 45.100 -0.128 0.000 0.682 38 G HN 0.763 nan 8.290 nan 0.000 0.522 39 H N 0.217 119.311 119.070 0.039 0.000 2.472 39 H HA 0.594 5.150 4.556 -0.000 0.000 0.335 39 H C 0.512 175.834 175.328 -0.010 0.000 1.136 39 H CA 0.263 56.340 56.048 0.048 0.000 1.264 39 H CB 1.152 30.984 29.762 0.116 0.000 1.486 39 H HN 0.113 nan 8.280 nan 0.000 0.517 40 T N 3.032 117.627 114.554 0.069 0.000 2.832 40 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 40 T C -0.166 174.402 174.700 -0.221 0.000 0.968 40 T CA -0.478 61.589 62.100 -0.055 0.000 1.107 40 T CB 0.239 69.091 68.868 -0.026 0.000 0.916 40 T HN 0.190 nan 8.240 nan 0.000 0.517 41 V N 3.623 123.424 119.914 -0.189 0.000 2.823 41 V HA 0.591 4.710 4.120 -0.000 0.000 0.312 41 V C -0.457 175.524 176.094 -0.188 0.000 1.072 41 V CA -0.816 61.354 62.300 -0.218 0.000 0.937 41 V CB 2.353 34.122 31.823 -0.091 0.000 1.013 41 V HN 0.658 nan 8.190 nan 0.000 0.430 42 V N 4.709 124.521 119.914 -0.169 0.000 2.443 42 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 42 V C -0.656 175.403 176.094 -0.058 0.000 1.021 42 V CA -0.477 61.784 62.300 -0.065 0.000 0.848 42 V CB 1.591 33.430 31.823 0.027 0.000 0.998 42 V HN 0.652 nan 8.190 nan 0.000 0.424 43 L N 6.833 128.024 121.223 -0.053 0.000 2.307 43 L HA 0.756 5.095 4.340 -0.000 0.000 0.282 43 L C -0.394 176.442 176.870 -0.056 0.000 1.051 43 L CA 0.265 55.069 54.840 -0.059 0.000 0.804 43 L CB 1.638 43.664 42.059 -0.056 0.000 1.197 43 L HN 0.441 nan 8.230 nan 0.000 0.431 44 V N 4.600 124.473 119.914 -0.069 0.000 2.680 44 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 44 V C -0.663 175.384 176.094 -0.079 0.000 1.052 44 V CA -0.657 61.598 62.300 -0.075 0.000 0.908 44 V CB 1.871 33.637 31.823 -0.094 0.000 1.001 44 V HN 0.847 nan 8.190 nan 0.000 0.431 45 D N 0.970 121.327 120.400 -0.072 0.000 2.671 45 D HA 0.233 4.873 4.640 -0.000 0.000 0.273 45 D C 0.387 176.649 176.300 -0.064 0.000 1.264 45 D CA -0.478 53.481 54.000 -0.069 0.000 0.788 45 D CB 2.231 42.995 40.800 -0.060 0.000 1.324 45 D HN 0.505 nan 8.370 nan 0.000 0.424 46 Q N -0.571 119.193 119.800 -0.060 0.000 2.096 46 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 46 Q C 0.894 176.867 176.000 -0.045 0.000 0.982 46 Q CA 1.460 57.231 55.803 -0.053 0.000 0.850 46 Q CB -0.055 28.654 28.738 -0.049 0.000 0.901 46 Q HN 0.586 nan 8.270 nan 0.000 0.422 47 T N -3.971 110.559 114.554 -0.040 0.000 2.887 47 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 47 T C 0.290 174.971 174.700 -0.032 0.000 1.087 47 T CA -0.906 61.174 62.100 -0.034 0.000 1.009 47 T CB 1.807 70.658 68.868 -0.029 0.000 1.203 47 T HN 0.004 nan 8.240 nan 0.000 0.518 48 E N 0.187 120.371 120.200 -0.027 0.000 2.150 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 48 E C 1.157 177.743 176.600 -0.024 0.000 0.985 48 E CA 1.012 57.397 56.400 -0.025 0.000 0.814 48 E CB 0.014 29.702 29.700 -0.020 0.000 0.752 48 E HN 0.583 nan 8.360 nan 0.000 0.466 49 D N 1.083 121.470 120.400 -0.023 0.000 2.084 49 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 49 D C 2.120 178.405 176.300 -0.024 0.000 0.985 49 D CA 0.882 54.869 54.000 -0.021 0.000 0.826 49 D CB -0.218 40.570 40.800 -0.020 0.000 0.978 49 D HN 0.167 nan 8.370 nan 0.000 0.456 50 I N 1.003 121.556 120.570 -0.028 0.000 2.151 50 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 50 I C 2.578 178.675 176.117 -0.033 0.000 1.080 50 I CA 0.901 62.182 61.300 -0.032 0.000 1.339 50 I CB -0.288 37.690 38.000 -0.036 0.000 1.039 50 I HN -0.009 nan 8.210 nan 0.000 0.409 51 L N 0.402 121.605 121.223 -0.034 0.000 2.017 51 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 51 L C 2.911 179.764 176.870 -0.029 0.000 1.073 51 L CA 1.394 56.214 54.840 -0.034 0.000 0.745 51 L CB -0.728 41.310 42.059 -0.034 0.000 0.894 51 L HN 0.249 nan 8.230 nan 0.000 0.432 52 A N 0.045 122.850 122.820 -0.025 0.000 1.917 52 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 52 A C 2.392 179.963 177.584 -0.021 0.000 1.182 52 A CA 2.246 54.270 52.037 -0.021 0.000 0.633 52 A CB -0.508 18.481 19.000 -0.018 0.000 0.819 52 A HN 0.360 nan 8.150 nan 0.000 0.448 53 K N -0.457 119.930 120.400 -0.022 0.000 2.057 53 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 53 K C 2.243 178.828 176.600 -0.025 0.000 1.050 53 K CA 1.430 57.704 56.287 -0.022 0.000 0.935 53 K CB -0.162 32.325 32.500 -0.022 0.000 0.715 53 K HN 0.435 nan 8.250 nan 0.000 0.439 54 S N 1.050 116.732 115.700 -0.029 0.000 2.348 54 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 54 S C 1.809 176.391 174.600 -0.031 0.000 1.033 54 S CA 1.404 59.584 58.200 -0.034 0.000 1.010 54 S CB -0.195 62.981 63.200 -0.041 0.000 0.891 54 S HN 0.337 nan 8.310 nan 0.000 0.442 55 K N 1.298 121.680 120.400 -0.029 0.000 2.147 55 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 55 K C 2.197 178.784 176.600 -0.022 0.000 1.049 55 K CA 1.144 57.415 56.287 -0.027 0.000 0.936 55 K CB -0.076 32.409 32.500 -0.025 0.000 0.722 55 K HN 0.194 nan 8.250 nan 0.000 0.446 56 K N -0.321 120.067 120.400 -0.020 0.000 2.057 56 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 56 K C 1.971 178.562 176.600 -0.015 0.000 1.050 56 K CA 1.534 57.812 56.287 -0.016 0.000 0.935 56 K CB -0.248 32.243 32.500 -0.015 0.000 0.715 56 K HN 0.271 nan 8.250 nan 0.000 0.439 57 G N 1.088 109.877 108.800 -0.017 0.000 2.448 57 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 57 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 57 G C 1.431 176.322 174.900 -0.015 0.000 1.127 57 G CA 0.645 45.736 45.100 -0.016 0.000 0.766 57 G HN 0.262 nan 8.290 nan 0.000 0.552 58 I N 0.016 120.575 120.570 -0.019 0.000 2.353 58 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 58 I C 2.574 178.685 176.117 -0.011 0.000 1.119 58 I CA 1.028 62.317 61.300 -0.018 0.000 1.417 58 I CB -0.144 37.841 38.000 -0.025 0.000 1.078 58 I HN 0.258 nan 8.210 nan 0.000 0.421 59 E N 1.496 121.689 120.200 -0.012 0.000 2.031 59 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 59 E C 1.992 178.590 176.600 -0.004 0.000 0.994 59 E CA 1.465 57.859 56.400 -0.009 0.000 0.800 59 E CB 0.048 29.741 29.700 -0.012 0.000 0.752 59 E HN 0.466 nan 8.360 nan 0.000 0.447 60 E N 0.121 120.319 120.200 -0.003 0.000 2.160 60 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 60 E C 2.139 178.743 176.600 0.007 0.000 0.991 60 E CA 1.122 57.523 56.400 0.002 0.000 0.810 60 E CB -0.152 29.548 29.700 0.001 0.000 0.742 60 E HN 0.120 nan 8.360 nan 0.000 0.466 61 S N 0.457 116.161 115.700 0.005 0.000 2.387 61 S HA -0.057 4.412 4.470 -0.000 0.000 0.226 61 S C 1.971 176.582 174.600 0.018 0.000 1.026 61 S CA 0.521 58.728 58.200 0.011 0.000 0.972 61 S CB -0.034 63.170 63.200 0.006 0.000 0.814 61 S HN 0.152 nan 8.310 nan 0.000 0.477 62 L N 0.775 122.006 121.223 0.013 0.000 2.044 62 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 62 L C 2.907 179.793 176.870 0.028 0.000 1.075 62 L CA 1.174 56.026 54.840 0.021 0.000 0.747 62 L CB -0.448 41.617 42.059 0.009 0.000 0.903 62 L HN 0.236 nan 8.230 nan 0.000 0.435 63 R N 0.086 120.596 120.500 0.016 0.000 2.120 63 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 63 R C 2.261 178.581 176.300 0.033 0.000 1.123 63 R CA 1.221 57.333 56.100 0.019 0.000 0.975 63 R CB -0.235 30.069 30.300 0.008 0.000 0.866 63 R HN 0.307 nan 8.270 nan 0.000 0.446 64 K N 0.803 121.221 120.400 0.031 0.000 2.057 64 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 64 K C 1.848 178.476 176.600 0.047 0.000 1.050 64 K CA 1.142 57.450 56.287 0.035 0.000 0.935 64 K CB 0.184 32.701 32.500 0.029 0.000 0.715 64 K HN -0.018 nan 8.250 nan 0.000 0.439 65 V N 1.226 121.172 119.914 0.053 0.000 2.548 65 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 65 V C 2.384 178.543 176.094 0.108 0.000 1.055 65 V CA 1.667 64.006 62.300 0.065 0.000 1.065 65 V CB -0.421 31.439 31.823 0.063 0.000 0.681 65 V HN 0.454 nan 8.190 nan 0.000 0.462 66 A N -0.019 122.880 122.820 0.132 0.000 1.858 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 66 A C 2.121 179.831 177.584 0.211 0.000 1.190 66 A CA 1.488 53.661 52.037 0.226 0.000 0.617 66 A CB -0.420 18.645 19.000 0.109 0.000 0.827 66 A HN 0.375 nan 8.150 nan 0.000 0.443 67 K N 0.099 120.567 120.400 0.114 0.000 2.585 67 K HA -0.035 4.285 4.320 -0.000 0.000 0.194 67 K C 1.052 177.697 176.600 0.074 0.000 1.037 67 K CA 1.024 57.364 56.287 0.089 0.000 0.964 67 K CB -0.105 32.428 32.500 0.054 0.000 0.787 67 K HN 0.607 nan 8.250 nan 0.000 0.488 68 K N -0.568 119.875 120.400 0.072 0.000 2.425 68 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 68 K C 1.755 178.355 176.600 -0.000 0.000 1.128 68 K CA 0.015 56.322 56.287 0.033 0.000 1.000 68 K CB 0.707 33.222 32.500 0.025 0.000 0.961 68 K HN -0.071 nan 8.250 nan 0.000 0.555 69 K N 0.191 120.593 120.400 0.004 0.000 2.313 69 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 69 K C 0.133 176.526 176.600 -0.345 0.000 1.061 69 K CA 0.470 56.652 56.287 -0.174 0.000 0.980 69 K CB 0.432 32.804 32.500 -0.214 0.000 0.888 69 K HN -0.068 nan 8.250 nan 0.000 0.502 70 F N 0.689 120.640 119.950 0.001 0.000 2.923 70 F HA 0.366 4.894 4.527 0.000 0.000 0.314 70 F C 1.221 177.022 175.800 0.001 0.000 1.196 70 F CA -0.399 57.602 58.000 0.001 0.000 1.320 70 F CB 0.693 39.694 39.000 0.000 0.000 0.953 70 F HN 0.037 nan 8.300 nan 0.000 0.505 71 A N -0.122 122.756 122.820 0.097 0.000 1.940 71 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 71 A C 2.100 179.723 177.584 0.065 0.000 1.176 71 A CA 1.597 53.675 52.037 0.069 0.000 0.631 71 A CB -0.212 18.806 19.000 0.031 0.000 0.814 71 A HN 0.256 nan 8.150 nan 0.000 0.446 72 E N -0.277 119.957 120.200 0.056 0.000 2.516 72 E HA -0.032 4.317 4.350 -0.000 0.000 0.199 72 E C 0.069 176.714 176.600 0.076 0.000 1.069 72 E CA 0.365 56.794 56.400 0.049 0.000 0.876 72 E CB -0.180 29.535 29.700 0.025 0.000 0.843 72 E HN 0.579 nan 8.360 nan 0.000 0.530 73 N N -0.178 118.595 118.700 0.122 0.000 3.111 73 N HA 0.036 4.776 4.740 -0.000 0.000 0.200 73 N C -2.336 173.242 175.510 0.114 0.000 1.464 73 N CA -0.934 52.185 53.050 0.115 0.000 0.758 73 N CB 0.985 39.555 38.487 0.137 0.000 1.548 73 N HN -0.235 nan 8.380 nan 0.000 0.595 74 P HA -0.228 nan 4.420 nan 0.000 0.217 74 P C 1.177 178.465 177.300 -0.021 0.000 1.148 74 P CA 1.160 64.283 63.100 0.038 0.000 0.834 74 P CB 0.616 32.331 31.700 0.026 0.000 0.783 75 K N 0.210 120.597 120.400 -0.023 0.000 2.097 75 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 75 K C 2.176 178.699 176.600 -0.129 0.000 1.050 75 K CA 1.235 57.488 56.287 -0.058 0.000 0.938 75 K CB -0.471 32.010 32.500 -0.033 0.000 0.718 75 K HN -0.041 nan 8.250 nan 0.000 0.442 76 A N 0.960 123.699 122.820 -0.135 0.000 1.902 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.359 179.474 177.584 -0.783 0.000 1.181 76 A CA 1.893 53.748 52.037 -0.304 0.000 0.623 76 A CB -1.220 17.764 19.000 -0.025 0.000 0.818 76 A HN 0.549 nan 8.150 nan 0.000 0.443 77 G N -0.087 108.294 108.800 -0.698 0.000 2.421 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 77 G C 1.144 175.822 174.900 -0.370 0.000 1.171 77 G CA 1.196 45.891 45.100 -0.675 0.000 0.775 77 G HN 0.469 nan 8.290 nan 0.000 0.543 78 D N 0.850 121.118 120.400 -0.221 0.000 2.104 78 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 78 D C 2.424 178.631 176.300 -0.155 0.000 0.994 78 D CA 1.115 55.030 54.000 -0.141 0.000 0.830 78 D CB -0.303 40.443 40.800 -0.091 0.000 0.959 78 D HN 0.490 nan 8.370 nan 0.000 0.452 79 E N 0.173 120.260 120.200 -0.189 0.000 2.058 79 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 79 E C 2.289 178.791 176.600 -0.164 0.000 0.997 79 E CA 0.842 57.149 56.400 -0.154 0.000 0.801 79 E CB -0.300 29.311 29.700 -0.149 0.000 0.746 79 E HN 0.248 nan 8.360 nan 0.000 0.450 80 C N 0.746 119.886 119.300 -0.265 0.000 2.388 80 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 80 C C 2.764 177.688 174.990 -0.111 0.000 1.210 80 C CA 1.071 59.968 59.018 -0.202 0.000 1.743 80 C CB -0.893 26.649 27.740 -0.329 0.000 2.047 80 C HN 0.238 nan 8.230 nan 0.000 0.458 81 V N 1.134 120.979 119.914 -0.115 0.000 2.282 81 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 81 V C 2.930 178.994 176.094 -0.050 0.000 1.057 81 V CA 2.985 65.248 62.300 -0.061 0.000 1.032 81 V CB -1.585 30.205 31.823 -0.054 0.000 0.645 81 V HN 0.832 nan 8.190 nan 0.000 0.447 82 E N 0.114 120.278 120.200 -0.060 0.000 2.110 82 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 82 E C 2.231 178.809 176.600 -0.037 0.000 0.988 82 E CA 1.751 58.124 56.400 -0.045 0.000 0.804 82 E CB -0.508 29.163 29.700 -0.048 0.000 0.745 82 E HN 0.698 nan 8.360 nan 0.000 0.458 83 K N -0.332 120.043 120.400 -0.043 0.000 2.026 83 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 83 K C 2.510 179.097 176.600 -0.021 0.000 1.048 83 K CA 1.836 58.105 56.287 -0.031 0.000 0.929 83 K CB -0.404 32.075 32.500 -0.034 0.000 0.713 83 K HN 0.392 nan 8.250 nan 0.000 0.439 84 T N 1.797 116.339 114.554 -0.019 0.000 2.708 84 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 84 T C 1.692 176.385 174.700 -0.011 0.000 1.037 84 T CA 1.118 63.213 62.100 -0.009 0.000 1.146 84 T CB -0.189 68.677 68.868 -0.003 0.000 0.865 84 T HN 0.079 nan 8.240 nan 0.000 0.435 85 L N 1.839 123.052 121.223 -0.017 0.000 2.131 85 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 85 L C 2.669 179.529 176.870 -0.017 0.000 1.092 85 L CA 1.662 56.492 54.840 -0.017 0.000 0.759 85 L CB -0.851 41.196 42.059 -0.020 0.000 0.903 85 L HN 0.377 nan 8.230 nan 0.000 0.435 86 S N -2.648 113.042 115.700 -0.016 0.000 2.461 86 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 86 S C 1.679 176.273 174.600 -0.011 0.000 1.005 86 S CA 0.902 59.094 58.200 -0.013 0.000 0.942 86 S CB -0.960 62.232 63.200 -0.013 0.000 0.776 86 S HN 0.573 nan 8.310 nan 0.000 0.514 87 T N -0.227 114.320 114.554 -0.011 0.000 3.219 87 T HA 0.413 4.762 4.350 -0.000 0.000 0.249 87 T C 0.329 175.016 174.700 -0.022 0.000 1.099 87 T CA -0.315 61.778 62.100 -0.011 0.000 0.988 87 T CB -0.767 68.098 68.868 -0.004 0.000 0.999 87 T HN 0.454 nan 8.240 nan 0.000 0.550 88 I N 2.129 122.686 120.570 -0.022 0.000 2.460 88 I HA 0.546 4.716 4.170 -0.000 0.000 0.277 88 I C 0.558 176.660 176.117 -0.026 0.000 1.057 88 I CA -1.051 60.230 61.300 -0.031 0.000 1.179 88 I CB 0.849 38.831 38.000 -0.029 0.000 1.329 88 I HN 0.219 nan 8.210 nan 0.000 0.478 89 A N 4.343 127.148 122.820 -0.025 0.000 2.272 89 A HA 0.804 5.124 4.320 -0.000 0.000 0.275 89 A C 0.267 177.841 177.584 -0.018 0.000 1.096 89 A CA -0.220 51.810 52.037 -0.011 0.000 0.822 89 A CB 0.682 19.688 19.000 0.009 0.000 1.088 89 A HN 0.636 nan 8.150 nan 0.000 0.495 90 T N -1.672 112.873 114.554 -0.013 0.000 2.886 90 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 90 T C -0.578 174.111 174.700 -0.018 0.000 1.012 90 T CA -0.489 61.598 62.100 -0.021 0.000 0.982 90 T CB 1.372 70.225 68.868 -0.025 0.000 1.018 90 T HN 0.679 nan 8.240 nan 0.000 0.451 91 S N 0.822 116.507 115.700 -0.026 0.000 2.546 91 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 91 S C 1.052 175.624 174.600 -0.046 0.000 1.121 91 S CA -0.669 57.513 58.200 -0.029 0.000 0.887 91 S CB 2.004 65.191 63.200 -0.022 0.000 1.094 91 S HN 0.993 nan 8.310 nan 0.000 0.474 92 T N -2.180 112.344 114.554 -0.049 0.000 3.065 92 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 92 T C -0.085 174.568 174.700 -0.078 0.000 1.099 92 T CA 0.371 62.436 62.100 -0.059 0.000 1.063 92 T CB -0.164 68.674 68.868 -0.048 0.000 0.948 92 T HN 0.471 nan 8.240 nan 0.000 0.506 93 D N 0.322 120.668 120.400 -0.089 0.000 2.476 93 D HA 0.628 5.268 4.640 -0.000 0.000 0.251 93 D C 0.876 177.085 176.300 -0.152 0.000 1.291 93 D CA -0.444 53.478 54.000 -0.130 0.000 0.939 93 D CB 1.407 42.125 40.800 -0.136 0.000 1.221 93 D HN 0.029 nan 8.370 nan 0.000 0.567 94 A N 3.361 126.079 122.820 -0.170 0.000 2.024 94 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 94 A C 2.096 179.553 177.584 -0.212 0.000 1.164 94 A CA 1.749 53.688 52.037 -0.163 0.000 0.643 94 A CB -0.456 18.431 19.000 -0.189 0.000 0.806 94 A HN 0.646 nan 8.150 nan 0.000 0.451 95 A N 0.445 123.035 122.820 -0.383 0.000 2.076 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 95 A C 2.339 179.590 177.584 -0.554 0.000 1.160 95 A CA 2.101 53.665 52.037 -0.788 0.000 0.653 95 A CB -0.840 17.332 19.000 -1.380 0.000 0.801 95 A HN 1.051 nan 8.150 nan 0.000 0.455 96 S N -0.921 114.619 115.700 -0.266 0.000 2.561 96 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 96 S C 1.167 175.860 174.600 0.155 0.000 0.977 96 S CA 0.997 59.149 58.200 -0.079 0.000 0.926 96 S CB -0.216 62.950 63.200 -0.057 0.000 0.769 96 S HN 1.191 nan 8.310 nan 0.000 0.533 97 V N -1.739 118.266 119.914 0.152 0.000 3.411 97 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 97 V C 1.557 177.683 176.094 0.054 0.000 1.543 97 V CA 0.254 62.645 62.300 0.151 0.000 1.028 97 V CB -0.162 31.704 31.823 0.073 0.000 0.840 97 V HN 0.376 nan 8.190 nan 0.000 0.435 98 V N -0.325 119.673 119.914 0.139 0.000 3.305 98 V HA -0.067 4.053 4.120 -0.000 0.000 0.269 98 V C 2.449 178.632 176.094 0.147 0.000 1.157 98 V CA 1.875 64.240 62.300 0.109 0.000 1.157 98 V CB -1.867 30.036 31.823 0.133 0.000 0.772 98 V HN 0.854 nan 8.190 nan 0.000 0.498 99 H N 1.889 121.009 119.070 0.085 0.000 2.546 99 H HA 0.114 4.669 4.556 -0.000 0.000 0.277 99 H C 1.369 176.721 175.328 0.040 0.000 1.004 99 H CA 1.040 57.147 56.048 0.098 0.000 1.231 99 H CB -0.349 29.488 29.762 0.126 0.000 1.382 99 H HN 0.743 nan 8.280 nan 0.000 0.580 100 S N -0.925 114.513 115.700 -0.437 0.000 2.977 100 S HA 0.187 4.657 4.470 -0.000 0.000 0.250 100 S C 0.069 174.414 174.600 -0.426 0.000 1.005 100 S CA -0.414 57.560 58.200 -0.376 0.000 1.081 100 S CB 0.401 63.305 63.200 -0.494 0.000 1.018 100 S HN 0.293 nan 8.310 nan 0.000 0.539 101 T N 0.639 115.017 114.554 -0.293 0.000 2.918 101 T HA 0.423 4.773 4.350 -0.000 0.000 0.286 101 T C -0.043 174.629 174.700 -0.045 0.000 1.026 101 T CA -0.485 61.508 62.100 -0.179 0.000 1.031 101 T CB 1.314 70.213 68.868 0.051 0.000 1.046 101 T HN 0.119 nan 8.240 nan 0.000 0.479 102 D N 1.708 122.143 120.400 0.059 0.000 2.301 102 D HA 0.168 4.808 4.640 -0.000 0.000 0.206 102 D C 0.160 176.406 176.300 -0.090 0.000 0.979 102 D CA 0.337 54.329 54.000 -0.015 0.000 0.874 102 D CB 0.541 41.406 40.800 0.108 0.000 0.968 102 D HN 0.254 nan 8.370 nan 0.000 0.510 103 L N 0.485 121.672 121.223 -0.061 0.000 2.482 103 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 103 L C -1.719 175.129 176.870 -0.036 0.000 0.957 103 L CA -0.775 54.002 54.840 -0.104 0.000 0.836 103 L CB 2.537 44.391 42.059 -0.342 0.000 1.324 103 L HN -0.348 nan 8.230 nan 0.000 0.406 104 V N 5.082 125.016 119.914 0.032 0.000 2.384 104 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 104 V C -0.630 175.463 176.094 -0.000 0.000 1.020 104 V CA -0.612 61.686 62.300 -0.004 0.000 0.850 104 V CB 1.785 33.558 31.823 -0.083 0.000 0.987 104 V HN 0.525 nan 8.190 nan 0.000 0.436 105 V N 4.540 124.445 119.914 -0.015 0.000 2.350 105 V HA 0.401 4.521 4.120 -0.000 0.000 0.285 105 V C 0.057 176.163 176.094 0.021 0.000 1.014 105 V CA -0.563 61.762 62.300 0.041 0.000 0.831 105 V CB 1.593 33.456 31.823 0.068 0.000 1.000 105 V HN 0.882 nan 8.190 nan 0.000 0.433 106 E N 4.394 124.647 120.200 0.087 0.000 2.227 106 E HA 0.642 4.992 4.350 -0.000 0.000 0.282 106 E C -0.391 176.248 176.600 0.066 0.000 1.015 106 E CA -0.445 55.971 56.400 0.027 0.000 0.823 106 E CB 1.923 31.641 29.700 0.030 0.000 1.081 106 E HN 0.721 nan 8.360 nan 0.000 0.396 107 A N 6.643 129.464 122.820 0.003 0.000 3.453 107 A HA 0.301 4.621 4.320 -0.000 0.000 0.262 107 A C -0.031 177.538 177.584 -0.024 0.000 1.026 107 A CA -0.575 51.469 52.037 0.012 0.000 0.938 107 A CB -0.575 18.419 19.000 -0.010 0.000 1.246 107 A HN 0.604 nan 8.150 nan 0.000 0.546 108 I N -2.688 117.868 120.570 -0.024 0.000 3.619 108 I HA 0.731 4.901 4.170 -0.000 0.000 0.284 108 I C 0.640 176.732 176.117 -0.042 0.000 1.240 108 I CA -1.285 59.986 61.300 -0.048 0.000 1.016 108 I CB 0.976 38.935 38.000 -0.068 0.000 1.374 108 I HN -0.034 nan 8.210 nan 0.000 0.553 109 V N 2.012 121.890 119.914 -0.059 0.000 2.790 109 V HA -0.150 3.970 4.120 -0.000 0.000 0.304 109 V C 0.717 176.776 176.094 -0.060 0.000 1.142 109 V CA 0.493 62.747 62.300 -0.078 0.000 1.282 109 V CB 0.073 31.851 31.823 -0.075 0.000 0.877 109 V HN 0.893 nan 8.190 nan 0.000 0.504 110 E N 6.061 126.194 120.200 -0.112 0.000 2.222 110 E HA 0.112 4.462 4.350 -0.000 0.000 0.312 110 E C -0.119 176.482 176.600 0.002 0.000 1.263 110 E CA 0.293 56.652 56.400 -0.069 0.000 1.356 110 E CB -0.427 29.156 29.700 -0.195 0.000 1.180 110 E HN 0.680 nan 8.360 nan 0.000 0.494 111 N N 3.785 122.508 118.700 0.037 0.000 2.480 111 N HA 0.035 4.774 4.740 -0.000 0.000 0.289 111 N C 0.340 175.897 175.510 0.077 0.000 1.073 111 N CA -0.405 52.685 53.050 0.067 0.000 0.885 111 N CB 1.179 39.685 38.487 0.031 0.000 1.421 111 N HN 0.336 nan 8.380 nan 0.000 0.503 112 L N 4.904 126.180 121.223 0.089 0.000 2.013 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 112 L C 1.923 178.837 176.870 0.073 0.000 1.073 112 L CA 1.932 56.822 54.840 0.083 0.000 0.753 112 L CB -0.221 41.877 42.059 0.065 0.000 0.890 112 L HN 0.523 nan 8.230 nan 0.000 0.432 113 K N -0.701 119.732 120.400 0.055 0.000 2.057 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 113 K C 2.143 178.771 176.600 0.046 0.000 1.049 113 K CA 1.591 57.906 56.287 0.046 0.000 0.931 113 K CB -1.070 31.450 32.500 0.033 0.000 0.714 113 K HN 0.324 nan 8.250 nan 0.000 0.440 114 V N 1.801 121.737 119.914 0.037 0.000 2.343 114 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 114 V C 2.318 178.430 176.094 0.029 0.000 1.051 114 V CA 1.728 64.040 62.300 0.020 0.000 1.036 114 V CB -0.428 31.396 31.823 0.002 0.000 0.654 114 V HN 0.321 nan 8.190 nan 0.000 0.451 115 K N 0.131 120.573 120.400 0.070 0.000 2.025 115 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 115 K C 2.133 178.861 176.600 0.214 0.000 1.049 115 K CA 1.546 57.914 56.287 0.136 0.000 0.933 115 K CB -0.299 32.331 32.500 0.216 0.000 0.714 115 K HN 0.420 nan 8.250 nan 0.000 0.438 116 N N 1.171 119.975 118.700 0.173 0.000 2.120 116 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 116 N C 1.756 177.355 175.510 0.148 0.000 1.024 116 N CA 1.181 54.333 53.050 0.171 0.000 0.852 116 N CB -0.183 38.360 38.487 0.093 0.000 1.003 116 N HN 0.349 nan 8.380 nan 0.000 0.424 117 E N 0.731 120.984 120.200 0.088 0.000 2.058 117 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 117 E C 2.047 178.675 176.600 0.047 0.000 0.997 117 E CA 0.847 57.283 56.400 0.061 0.000 0.801 117 E CB -0.153 29.565 29.700 0.031 0.000 0.746 117 E HN 0.137 nan 8.360 nan 0.000 0.450 118 L N 0.242 121.460 121.223 -0.008 0.000 1.971 118 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 118 L C 2.201 178.998 176.870 -0.123 0.000 1.072 118 L CA 1.956 56.715 54.840 -0.134 0.000 0.758 118 L CB -0.759 41.127 42.059 -0.287 0.000 0.889 118 L HN 0.186 nan 8.230 nan 0.000 0.433 119 F N 0.022 119.991 119.950 0.032 0.000 2.293 119 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 119 F C 2.521 178.427 175.800 0.177 0.000 1.086 119 F CA 1.572 59.620 58.000 0.080 0.000 1.375 119 F CB -0.579 38.558 39.000 0.228 0.000 1.045 119 F HN 0.166 nan 8.300 nan 0.000 0.516 120 K N 0.502 121.079 120.400 0.296 0.000 2.057 120 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 120 K C 2.416 179.148 176.600 0.221 0.000 1.050 120 K CA 1.297 57.721 56.287 0.229 0.000 0.935 120 K CB -0.040 32.548 32.500 0.147 0.000 0.715 120 K HN 0.147 nan 8.250 nan 0.000 0.439 121 R N 0.550 121.160 120.500 0.184 0.000 2.073 121 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 121 R C 2.238 178.731 176.300 0.321 0.000 1.120 121 R CA 1.010 57.238 56.100 0.215 0.000 0.967 121 R CB -0.189 30.193 30.300 0.136 0.000 0.862 121 R HN 0.185 nan 8.270 nan 0.000 0.436 122 L N 0.942 122.298 121.223 0.222 0.000 2.191 122 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 122 L C 1.987 179.170 176.870 0.522 0.000 1.103 122 L CA 1.148 56.142 54.840 0.256 0.000 0.769 122 L CB -0.533 41.483 42.059 -0.071 0.000 0.908 122 L HN 0.301 nan 8.230 nan 0.000 0.438 123 D N 0.701 121.440 120.400 0.566 0.000 2.221 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 123 D C 1.995 178.480 176.300 0.307 0.000 0.982 123 D CA 1.298 55.617 54.000 0.531 0.000 0.857 123 D CB 0.176 41.221 40.800 0.408 0.000 0.934 123 D HN 0.250 nan 8.370 nan 0.000 0.475 124 K N -1.357 119.209 120.400 0.277 0.000 2.305 124 K HA 0.003 4.322 4.320 -0.000 0.000 0.199 124 K C 1.449 178.033 176.600 -0.028 0.000 1.047 124 K CA 0.504 56.833 56.287 0.070 0.000 0.976 124 K CB 0.082 32.552 32.500 -0.050 0.000 0.765 124 K HN 0.199 nan 8.250 nan 0.000 0.474 125 F N 1.114 121.139 119.950 0.124 0.000 2.582 125 F HA 0.253 4.780 4.527 -0.000 0.000 0.290 125 F C 1.128 177.023 175.800 0.160 0.000 1.115 125 F CA -0.664 57.403 58.000 0.111 0.000 1.445 125 F CB -0.218 38.836 39.000 0.089 0.000 1.126 125 F HN -0.193 nan 8.300 nan 0.000 0.574 126 A N 1.334 124.394 122.820 0.399 0.000 2.531 126 A HA 0.476 4.796 4.320 -0.000 0.000 0.236 126 A C 0.757 178.434 177.584 0.156 0.000 1.062 126 A CA -0.042 52.177 52.037 0.302 0.000 0.760 126 A CB -0.389 18.877 19.000 0.444 0.000 0.995 126 A HN 0.305 nan 8.150 nan 0.000 0.501 127 A N 1.046 123.921 122.820 0.093 0.000 2.475 127 A HA 0.188 4.507 4.320 -0.000 0.000 0.239 127 A C 1.298 178.897 177.584 0.025 0.000 1.087 127 A CA 0.636 52.723 52.037 0.082 0.000 0.779 127 A CB -0.065 19.009 19.000 0.122 0.000 1.036 127 A HN 1.046 nan 8.150 nan 0.000 0.506 128 E N -0.081 120.176 120.200 0.095 0.000 2.058 128 E HA -0.271 4.078 4.350 -0.000 0.000 0.194 128 E C 1.615 178.232 176.600 0.029 0.000 0.997 128 E CA 1.709 58.142 56.400 0.053 0.000 0.801 128 E CB -0.267 29.478 29.700 0.076 0.000 0.746 128 E HN 0.930 nan 8.360 nan 0.000 0.450 129 H N -0.293 118.761 119.070 -0.027 0.000 2.524 129 H HA 0.052 4.608 4.556 -0.000 0.000 0.282 129 H C 0.257 175.559 175.328 -0.044 0.000 1.016 129 H CA 0.921 56.949 56.048 -0.033 0.000 1.270 129 H CB -0.986 28.766 29.762 -0.017 0.000 1.394 129 H HN -0.118 nan 8.280 nan 0.000 0.568 130 T N 3.029 117.195 114.554 -0.646 0.000 2.905 130 T HA 0.144 4.494 4.350 -0.000 0.000 0.299 130 T C 0.729 175.271 174.700 -0.264 0.000 1.024 130 T CA 0.215 62.049 62.100 -0.444 0.000 1.151 130 T CB 0.567 69.308 68.868 -0.211 0.000 0.987 130 T HN 0.210 nan 8.240 nan 0.000 0.535 131 I N 3.558 124.047 120.570 -0.136 0.000 2.428 131 I HA 0.378 4.548 4.170 -0.000 0.000 0.296 131 I C -0.362 175.836 176.117 0.135 0.000 0.985 131 I CA -0.726 60.517 61.300 -0.095 0.000 1.260 131 I CB 0.957 38.904 38.000 -0.088 0.000 1.389 131 I HN 0.401 nan 8.210 nan 0.000 0.484 132 F N 4.036 123.825 119.950 -0.269 0.000 2.443 132 F HA 0.724 5.250 4.527 -0.000 0.000 0.335 132 F C 0.339 175.617 175.800 -0.869 0.000 1.104 132 F CA -1.486 56.228 58.000 -0.475 0.000 1.013 132 F CB 1.635 40.259 39.000 -0.626 0.000 1.136 132 F HN 0.380 nan 8.300 nan 0.000 0.470 133 A N 1.722 124.299 122.820 -0.406 0.000 2.455 133 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 133 A C -0.956 176.575 177.584 -0.089 0.000 1.040 133 A CA -0.649 51.179 52.037 -0.348 0.000 0.697 133 A CB 1.849 20.788 19.000 -0.103 0.000 1.265 133 A HN 0.586 nan 8.150 nan 0.000 0.407 134 S N 0.478 116.168 115.700 -0.017 0.000 2.472 134 S HA 0.397 4.867 4.470 -0.000 0.000 0.303 134 S C 0.384 175.110 174.600 0.210 0.000 1.099 134 S CA -0.483 57.843 58.200 0.209 0.000 1.077 134 S CB 0.924 64.320 63.200 0.327 0.000 1.031 134 S HN 0.782 nan 8.310 nan 0.000 0.487 135 N N 2.927 121.773 118.700 0.244 0.000 2.313 135 N HA 0.078 4.818 4.740 -0.000 0.000 0.207 135 N C 0.336 176.038 175.510 0.320 0.000 1.141 135 N CA 0.013 53.245 53.050 0.304 0.000 0.830 135 N CB 0.244 38.906 38.487 0.293 0.000 1.008 135 N HN 0.570 nan 8.380 nan 0.000 0.481 136 T N -1.346 113.363 114.554 0.258 0.000 2.937 136 T HA 0.044 4.393 4.350 -0.000 0.000 0.316 136 T C 0.997 175.806 174.700 0.181 0.000 1.079 136 T CA 0.222 62.452 62.100 0.216 0.000 1.131 136 T CB 0.613 69.604 68.868 0.205 0.000 1.000 136 T HN 0.209 nan 8.240 nan 0.000 0.549 137 S N 1.619 117.386 115.700 0.112 0.000 2.497 137 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 137 S C 1.928 176.461 174.600 -0.111 0.000 1.037 137 S CA 0.409 58.600 58.200 -0.015 0.000 0.920 137 S CB 0.311 63.586 63.200 0.124 0.000 0.800 137 S HN 0.880 nan 8.310 nan 0.000 0.505 138 S N 0.159 115.853 115.700 -0.009 0.000 2.589 138 S HA 0.407 4.877 4.470 -0.000 0.000 0.235 138 S C 0.312 174.913 174.600 0.002 0.000 1.051 138 S CA -0.455 57.723 58.200 -0.036 0.000 0.978 138 S CB -0.128 63.055 63.200 -0.028 0.000 0.929 138 S HN 0.204 nan 8.310 nan 0.000 0.523 139 L N 1.983 123.243 121.223 0.061 0.000 2.421 139 L HA 0.426 4.766 4.340 -0.000 0.000 0.263 139 L C 0.200 177.124 176.870 0.091 0.000 1.122 139 L CA -0.773 54.114 54.840 0.077 0.000 0.804 139 L CB 0.559 42.685 42.059 0.112 0.000 1.150 139 L HN 0.161 nan 8.230 nan 0.000 0.457 140 Q N 1.413 121.258 119.800 0.075 0.000 2.296 140 Q HA 0.148 4.488 4.340 -0.000 0.000 0.262 140 Q C 0.794 176.858 176.000 0.106 0.000 0.981 140 Q CA -0.494 55.362 55.803 0.088 0.000 0.905 140 Q CB 1.541 30.305 28.738 0.044 0.000 1.186 140 Q HN 0.485 nan 8.270 nan 0.000 0.399 141 I N 1.862 122.534 120.570 0.169 0.000 2.264 141 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 141 I C 1.896 178.016 176.117 0.005 0.000 1.111 141 I CA 1.472 62.871 61.300 0.165 0.000 1.382 141 I CB -1.247 36.886 38.000 0.221 0.000 1.060 141 I HN 0.667 nan 8.210 nan 0.000 0.418 142 T N 0.835 115.391 114.554 0.003 0.000 2.746 142 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 142 T C 2.181 176.810 174.700 -0.117 0.000 1.039 142 T CA 1.821 63.882 62.100 -0.065 0.000 1.142 142 T CB -0.192 68.663 68.868 -0.023 0.000 0.866 142 T HN 0.305 nan 8.240 nan 0.000 0.444 143 S N 1.237 116.898 115.700 -0.066 0.000 2.365 143 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 143 S C 2.043 176.569 174.600 -0.123 0.000 1.039 143 S CA 1.149 59.310 58.200 -0.064 0.000 1.033 143 S CB -0.451 62.739 63.200 -0.015 0.000 0.887 143 S HN 0.464 nan 8.310 nan 0.000 0.447 144 I N 1.562 122.033 120.570 -0.165 0.000 2.353 144 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 144 I C 2.714 178.401 176.117 -0.717 0.000 1.119 144 I CA 0.935 62.077 61.300 -0.262 0.000 1.417 144 I CB -0.588 37.353 38.000 -0.098 0.000 1.078 144 I HN 0.250 nan 8.210 nan 0.000 0.421 145 A N 1.233 123.414 122.820 -1.066 0.000 1.908 145 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 145 A C 1.888 179.165 177.584 -0.512 0.000 1.181 145 A CA 1.743 53.015 52.037 -1.275 0.000 0.627 145 A CB -0.701 17.846 19.000 -0.756 0.000 0.818 145 A HN 0.422 nan 8.150 nan 0.000 0.445 146 N N 0.270 118.789 118.700 -0.301 0.000 2.626 146 N HA 0.042 4.782 4.740 -0.000 0.000 0.193 146 N C 1.228 176.681 175.510 -0.095 0.000 1.213 146 N CA 0.878 53.839 53.050 -0.149 0.000 0.914 146 N CB -0.161 38.267 38.487 -0.099 0.000 0.994 146 N HN 0.532 nan 8.380 nan 0.000 0.447 147 A N -0.141 122.613 122.820 -0.110 0.000 2.218 147 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 147 A C 1.330 178.944 177.584 0.050 0.000 1.168 147 A CA 0.508 52.542 52.037 -0.005 0.000 0.804 147 A CB 0.051 19.076 19.000 0.043 0.000 0.834 147 A HN 0.338 nan 8.150 nan 0.000 0.482 148 T N -4.139 110.425 114.554 0.016 0.000 2.807 148 T HA 0.482 4.832 4.350 -0.000 0.000 0.277 148 T C 0.276 174.992 174.700 0.025 0.000 1.006 148 T CA 0.359 62.511 62.100 0.085 0.000 1.006 148 T CB 1.395 70.379 68.868 0.194 0.000 1.274 148 T HN 0.315 nan 8.240 nan 0.000 0.569 149 T N -1.998 112.575 114.554 0.032 0.000 3.331 149 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 149 T C 0.552 175.244 174.700 -0.013 0.000 1.010 149 T CA -0.676 61.427 62.100 0.004 0.000 0.928 149 T CB -0.338 68.536 68.868 0.009 0.000 1.154 149 T HN 0.725 nan 8.240 nan 0.000 0.516 150 R N 0.441 120.930 120.500 -0.018 0.000 2.659 150 R HA 0.240 4.580 4.340 -0.000 0.000 0.418 150 R C 0.748 177.044 176.300 -0.007 0.000 1.076 150 R CA -0.106 55.958 56.100 -0.060 0.000 1.093 150 R CB 0.149 30.339 30.300 -0.183 0.000 1.400 150 R HN 0.183 nan 8.270 nan 0.000 0.583 151 Q N 0.732 120.534 119.800 0.002 0.000 2.248 151 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 151 Q C 1.330 177.362 176.000 0.053 0.000 0.984 151 Q CA 2.240 58.058 55.803 0.025 0.000 0.875 151 Q CB -0.023 28.700 28.738 -0.025 0.000 0.910 151 Q HN 0.532 nan 8.270 nan 0.000 0.433 152 D N -0.120 120.292 120.400 0.020 0.000 2.219 152 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 152 D C 0.918 177.232 176.300 0.024 0.000 0.970 152 D CA 0.836 54.848 54.000 0.020 0.000 0.851 152 D CB -0.098 40.704 40.800 0.004 0.000 0.943 152 D HN 0.204 nan 8.370 nan 0.000 0.488 153 R N -1.047 119.455 120.500 0.002 0.000 2.609 153 R HA 0.253 4.593 4.340 -0.000 0.000 0.326 153 R C -0.840 175.448 176.300 -0.020 0.000 1.090 153 R CA -0.423 55.652 56.100 -0.042 0.000 1.072 153 R CB 0.168 30.381 30.300 -0.144 0.000 1.330 153 R HN 0.029 nan 8.270 nan 0.000 0.572 154 F N 0.244 120.152 119.950 -0.069 0.000 2.532 154 F HA 0.733 5.260 4.527 -0.000 0.000 0.321 154 F C -0.573 175.213 175.800 -0.024 0.000 1.089 154 F CA -0.904 57.065 58.000 -0.052 0.000 0.926 154 F CB 1.619 40.567 39.000 -0.086 0.000 1.168 154 F HN -0.004 nan 8.300 nan 0.000 0.459 155 A N 2.385 125.212 122.820 0.012 0.000 2.511 155 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 155 A C -1.253 176.345 177.584 0.023 0.000 1.098 155 A CA -0.359 51.742 52.037 0.108 0.000 0.643 155 A CB 0.575 19.614 19.000 0.066 0.000 1.302 155 A HN 1.190 nan 8.150 nan 0.000 0.446 156 G N -0.829 107.988 108.800 0.028 0.000 2.356 156 G HA2 0.620 4.579 3.960 -0.000 0.000 0.322 156 G HA3 0.620 4.579 3.960 -0.000 0.000 0.322 156 G C -1.484 173.374 174.900 -0.069 0.000 1.125 156 G CA -0.312 44.772 45.100 -0.028 0.000 0.885 156 G HN 1.144 nan 8.290 nan 0.000 0.467 157 L N 2.477 123.691 121.223 -0.014 0.000 2.442 157 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 157 L C -0.518 176.347 176.870 -0.009 0.000 1.000 157 L CA -0.719 54.097 54.840 -0.040 0.000 0.882 157 L CB 0.886 43.004 42.059 0.098 0.000 1.207 157 L HN 0.706 nan 8.230 nan 0.000 0.443 158 H N 4.298 123.208 119.070 -0.266 0.000 2.594 158 H HA 0.378 4.934 4.556 -0.000 0.000 0.304 158 H C -0.965 174.182 175.328 -0.301 0.000 1.068 158 H CA -0.411 55.528 56.048 -0.182 0.000 1.308 158 H CB 0.694 30.360 29.762 -0.160 0.000 1.409 158 H HN 0.433 nan 8.280 nan 0.000 0.460 159 F N 3.750 123.506 119.950 -0.323 0.000 2.461 159 F HA 0.391 4.918 4.527 -0.000 0.000 0.337 159 F C -0.438 174.974 175.800 -0.647 0.000 1.079 159 F CA -0.612 57.251 58.000 -0.228 0.000 1.032 159 F CB 0.791 39.753 39.000 -0.063 0.000 1.327 159 F HN 0.371 nan 8.300 nan 0.000 0.491 160 F N -0.010 119.993 119.950 0.087 0.000 2.556 160 F HA 0.311 4.838 4.527 -0.000 0.000 0.314 160 F C -0.294 175.546 175.800 0.067 0.000 1.106 160 F CA -1.228 56.786 58.000 0.023 0.000 0.911 160 F CB 1.422 40.431 39.000 0.015 0.000 1.190 160 F HN 0.269 nan 8.300 nan 0.000 0.448 161 N N 3.916 122.721 118.700 0.175 0.000 2.514 161 N HA 0.367 5.107 4.740 -0.000 0.000 0.277 161 N C -2.723 172.902 175.510 0.192 0.000 1.126 161 N CA -1.467 51.657 53.050 0.124 0.000 0.978 161 N CB 0.850 39.357 38.487 0.032 0.000 1.106 161 N HN 0.233 nan 8.380 nan 0.000 0.461 162 P HA 0.054 nan 4.420 nan 0.000 0.282 162 P C 0.722 178.081 177.300 0.099 0.000 1.274 162 P CA -0.367 62.793 63.100 0.099 0.000 0.770 162 P CB 1.287 33.045 31.700 0.096 0.000 0.867 163 V N 5.620 125.574 119.914 0.068 0.000 2.278 163 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 163 V C -0.517 175.614 176.094 0.062 0.000 1.062 163 V CA 2.356 64.698 62.300 0.070 0.000 1.038 163 V CB -2.364 29.427 31.823 -0.054 0.000 0.646 163 V HN 0.550 nan 8.190 nan 0.000 0.447 164 P HA -0.072 nan 4.420 nan 0.000 0.223 164 P C 1.507 178.835 177.300 0.046 0.000 1.144 164 P CA 1.076 64.193 63.100 0.028 0.000 0.783 164 P CB 0.058 31.769 31.700 0.017 0.000 0.771 165 V N -2.489 117.462 119.914 0.062 0.000 2.690 165 V HA 0.079 4.199 4.120 -0.000 0.000 0.240 165 V C 1.131 177.263 176.094 0.065 0.000 1.078 165 V CA 0.671 63.006 62.300 0.059 0.000 1.102 165 V CB -0.527 31.332 31.823 0.061 0.000 0.800 165 V HN 0.011 nan 8.190 nan 0.000 0.479 166 M N 1.708 121.366 119.600 0.096 0.000 2.268 166 M HA 0.150 4.630 4.480 -0.000 0.000 0.349 166 M C 0.986 177.338 176.300 0.087 0.000 1.485 166 M CA 0.341 55.696 55.300 0.092 0.000 1.094 166 M CB 0.414 33.114 32.600 0.167 0.000 1.843 166 M HN 0.116 nan 8.290 nan 0.000 0.460 167 K N 1.763 122.181 120.400 0.031 0.000 2.366 167 K HA 0.119 4.438 4.320 -0.000 0.000 0.198 167 K C 0.465 177.085 176.600 0.035 0.000 1.044 167 K CA 0.254 56.562 56.287 0.035 0.000 0.973 167 K CB -0.175 32.331 32.500 0.009 0.000 0.767 167 K HN 0.497 nan 8.250 nan 0.000 0.475 168 L N 0.489 121.697 121.223 -0.025 0.000 2.418 168 L HA 0.276 4.616 4.340 -0.000 0.000 0.265 168 L C -0.579 176.308 176.870 0.029 0.000 1.143 168 L CA -0.219 54.584 54.840 -0.061 0.000 0.809 168 L CB 1.344 43.222 42.059 -0.302 0.000 1.124 168 L HN -0.187 nan 8.230 nan 0.000 0.456 169 V N 4.203 124.106 119.914 -0.017 0.000 2.817 169 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 169 V C -1.159 174.897 176.094 -0.062 0.000 1.151 169 V CA -0.471 61.746 62.300 -0.138 0.000 0.929 169 V CB 2.134 33.683 31.823 -0.457 0.000 1.030 169 V HN 0.905 nan 8.190 nan 0.000 0.427 170 E N 4.860 125.070 120.200 0.017 0.000 2.146 170 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 170 E C -0.952 175.584 176.600 -0.108 0.000 0.989 170 E CA -0.560 55.852 56.400 0.019 0.000 0.799 170 E CB 2.188 31.973 29.700 0.142 0.000 1.088 170 E HN 0.533 nan 8.360 nan 0.000 0.397 171 V N 5.365 125.240 119.914 -0.065 0.000 2.364 171 V HA 0.169 4.289 4.120 -0.000 0.000 0.272 171 V C -0.072 176.034 176.094 0.019 0.000 1.036 171 V CA -0.597 61.684 62.300 -0.032 0.000 0.880 171 V CB 0.492 32.301 31.823 -0.022 0.000 0.991 171 V HN 0.577 nan 8.190 nan 0.000 0.460 172 I N 5.107 125.625 120.570 -0.088 0.000 2.312 172 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 172 I C 0.138 176.270 176.117 0.025 0.000 1.008 172 I CA -0.511 60.718 61.300 -0.118 0.000 1.226 172 I CB 1.213 38.982 38.000 -0.386 0.000 1.371 172 I HN 0.594 nan 8.210 nan 0.000 0.468 173 K N 5.345 125.766 120.400 0.034 0.000 2.213 173 K HA 0.447 4.767 4.320 -0.000 0.000 0.270 173 K C 0.143 176.751 176.600 0.014 0.000 1.002 173 K CA -0.371 55.928 56.287 0.021 0.000 0.868 173 K CB 1.190 33.613 32.500 -0.129 0.000 1.093 173 K HN 0.794 nan 8.250 nan 0.000 0.454 174 T N 0.945 115.524 114.554 0.042 0.000 2.847 174 T HA 0.286 4.636 4.350 -0.000 0.000 0.279 174 T C -1.870 172.831 174.700 0.003 0.000 0.984 174 T CA -1.739 60.381 62.100 0.034 0.000 0.988 174 T CB 1.143 70.037 68.868 0.045 0.000 1.040 174 T HN 0.350 nan 8.240 nan 0.000 0.528 175 P HA 0.011 nan 4.420 nan 0.000 0.221 175 P C 1.237 178.528 177.300 -0.014 0.000 1.145 175 P CA 1.193 64.283 63.100 -0.016 0.000 0.795 175 P CB -0.074 31.618 31.700 -0.014 0.000 0.775 176 M N -2.949 116.649 119.600 -0.004 0.000 2.501 176 M HA 0.043 4.523 4.480 -0.000 0.000 0.261 176 M C 0.505 176.814 176.300 0.015 0.000 1.129 176 M CA 0.518 55.819 55.300 0.001 0.000 1.126 176 M CB -0.615 31.983 32.600 -0.003 0.000 1.359 176 M HN -0.273 nan 8.290 nan 0.000 0.471 177 T N 2.324 116.896 114.554 0.030 0.000 2.905 177 T HA 0.063 4.413 4.350 -0.000 0.000 0.299 177 T C 0.546 175.265 174.700 0.033 0.000 1.024 177 T CA -0.094 62.036 62.100 0.051 0.000 1.151 177 T CB 0.214 69.125 68.868 0.072 0.000 0.987 177 T HN 0.422 nan 8.240 nan 0.000 0.535 178 S N 2.570 118.298 115.700 0.047 0.000 2.610 178 S HA 0.204 4.674 4.470 -0.000 0.000 0.273 178 S C 1.263 175.910 174.600 0.078 0.000 1.274 178 S CA -0.831 57.394 58.200 0.042 0.000 1.023 178 S CB 1.365 64.586 63.200 0.036 0.000 0.962 178 S HN 0.627 nan 8.310 nan 0.000 0.523 179 Q N 1.712 121.551 119.800 0.064 0.000 2.152 179 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 179 Q C 1.973 178.065 176.000 0.153 0.000 0.985 179 Q CA 2.211 58.079 55.803 0.110 0.000 0.863 179 Q CB -0.390 28.388 28.738 0.067 0.000 0.904 179 Q HN 0.887 nan 8.270 nan 0.000 0.422 180 K N -1.374 119.084 120.400 0.096 0.000 2.057 180 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 180 K C 1.893 178.541 176.600 0.080 0.000 1.050 180 K CA 1.642 57.975 56.287 0.077 0.000 0.935 180 K CB -0.171 32.359 32.500 0.051 0.000 0.715 180 K HN 0.233 nan 8.250 nan 0.000 0.439 181 T N 0.840 115.446 114.554 0.086 0.000 2.746 181 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 181 T C 1.338 176.102 174.700 0.107 0.000 1.039 181 T CA 1.355 63.498 62.100 0.072 0.000 1.142 181 T CB -0.350 68.555 68.868 0.062 0.000 0.866 181 T HN 0.270 nan 8.240 nan 0.000 0.444 182 F N 2.056 122.006 119.950 0.001 0.000 2.046 182 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 182 F C 2.304 178.109 175.800 0.008 0.000 1.123 182 F CA 1.583 59.583 58.000 0.000 0.000 1.199 182 F CB -0.467 38.532 39.000 -0.002 0.000 0.972 182 F HN 0.178 nan 8.300 nan 0.000 0.474 183 E N -0.694 119.500 120.200 -0.009 0.000 2.085 183 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 183 E C 2.396 178.932 176.600 -0.107 0.000 0.994 183 E CA 1.450 57.782 56.400 -0.114 0.000 0.801 183 E CB -0.450 29.267 29.700 0.029 0.000 0.743 183 E HN 0.364 nan 8.360 nan 0.000 0.453 184 S N 0.187 115.865 115.700 -0.036 0.000 2.399 184 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 184 S C 1.862 176.466 174.600 0.006 0.000 1.022 184 S CA 0.686 58.885 58.200 -0.002 0.000 0.983 184 S CB -0.027 63.181 63.200 0.014 0.000 0.803 184 S HN 0.169 nan 8.310 nan 0.000 0.480 185 L N 0.550 121.742 121.223 -0.051 0.000 2.179 185 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 185 L C 2.329 179.166 176.870 -0.055 0.000 1.096 185 L CA 0.451 55.289 54.840 -0.003 0.000 0.779 185 L CB -0.362 41.668 42.059 -0.049 0.000 0.922 185 L HN 0.207 nan 8.230 nan 0.000 0.443 186 V N -0.179 119.587 119.914 -0.246 0.000 2.307 186 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 186 V C 2.078 178.096 176.094 -0.126 0.000 1.045 186 V CA 1.838 63.967 62.300 -0.286 0.000 1.024 186 V CB -0.428 31.129 31.823 -0.443 0.000 0.651 186 V HN 0.432 nan 8.190 nan 0.000 0.449 187 D N -0.421 119.943 120.400 -0.060 0.000 2.144 187 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 187 D C 1.925 178.279 176.300 0.089 0.000 0.984 187 D CA 1.288 55.294 54.000 0.011 0.000 0.834 187 D CB -0.266 40.556 40.800 0.037 0.000 0.955 187 D HN 0.460 nan 8.370 nan 0.000 0.465 188 F N 2.112 122.045 119.950 -0.029 0.000 2.134 188 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 188 F C 2.381 178.180 175.800 -0.002 0.000 1.097 188 F CA 1.108 59.108 58.000 0.001 0.000 1.264 188 F CB -0.352 38.630 39.000 -0.030 0.000 1.001 188 F HN -0.191 nan 8.300 nan 0.000 0.479 189 S N 0.508 116.113 115.700 -0.159 0.000 2.370 189 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 189 S C 1.922 176.406 174.600 -0.193 0.000 1.033 189 S CA 1.714 59.764 58.200 -0.251 0.000 1.011 189 S CB -0.347 62.748 63.200 -0.174 0.000 0.852 189 S HN 0.423 nan 8.310 nan 0.000 0.457 190 K N 1.342 121.670 120.400 -0.121 0.000 2.097 190 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 190 K C 2.338 178.911 176.600 -0.044 0.000 1.050 190 K CA 1.029 57.273 56.287 -0.071 0.000 0.938 190 K CB -0.284 32.185 32.500 -0.052 0.000 0.718 190 K HN 0.329 nan 8.250 nan 0.000 0.442 191 A N 1.245 124.047 122.820 -0.029 0.000 2.019 191 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 191 A C 1.917 179.528 177.584 0.045 0.000 1.164 191 A CA 1.117 53.185 52.037 0.051 0.000 0.644 191 A CB -0.450 18.673 19.000 0.205 0.000 0.805 191 A HN 0.177 nan 8.150 nan 0.000 0.449 192 L N -1.547 119.603 121.223 -0.123 0.000 2.554 192 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 192 L C 1.644 178.489 176.870 -0.041 0.000 1.137 192 L CA 0.584 55.348 54.840 -0.126 0.000 0.863 192 L CB -0.192 41.679 42.059 -0.314 0.000 0.985 192 L HN 0.588 nan 8.230 nan 0.000 0.451 193 G N 0.045 108.828 108.800 -0.030 0.000 2.132 193 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 193 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 193 G C 0.189 175.095 174.900 0.010 0.000 0.989 193 G CA -0.117 44.983 45.100 -0.000 0.000 0.676 193 G HN 0.146 nan 8.290 nan 0.000 0.522 194 K N -0.395 119.999 120.400 -0.010 0.000 2.210 194 K HA 0.612 4.932 4.320 -0.000 0.000 0.236 194 K C -0.584 176.032 176.600 0.027 0.000 1.016 194 K CA -0.956 55.340 56.287 0.015 0.000 0.913 194 K CB 1.042 33.539 32.500 -0.005 0.000 1.141 194 K HN 0.295 nan 8.250 nan 0.000 0.462 195 H N 2.092 121.129 119.070 -0.055 0.000 2.718 195 H HA 0.276 4.832 4.556 -0.000 0.000 0.295 195 H C -2.331 172.957 175.328 -0.067 0.000 1.051 195 H CA -1.783 54.231 56.048 -0.056 0.000 1.260 195 H CB 0.808 30.541 29.762 -0.049 0.000 1.403 195 H HN 0.205 nan 8.280 nan 0.000 0.488 196 P HA 0.107 nan 4.420 nan 0.000 0.279 196 P C -0.831 176.369 177.300 -0.167 0.000 1.239 196 P CA -0.333 62.646 63.100 -0.201 0.000 0.789 196 P CB 1.958 33.523 31.700 -0.226 0.000 0.933 197 V N -0.480 119.404 119.914 -0.051 0.000 2.914 197 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 197 V C -0.164 175.971 176.094 0.068 0.000 1.084 197 V CA -1.006 61.307 62.300 0.021 0.000 0.963 197 V CB 1.607 33.466 31.823 0.061 0.000 1.025 197 V HN 0.606 nan 8.190 nan 0.000 0.432 198 S N 1.389 117.161 115.700 0.121 0.000 2.509 198 S HA 0.793 5.263 4.470 -0.000 0.000 0.297 198 S C -0.669 173.992 174.600 0.102 0.000 1.118 198 S CA -0.230 58.076 58.200 0.178 0.000 1.074 198 S CB 1.040 64.396 63.200 0.260 0.000 1.038 198 S HN 1.518 nan 8.310 nan 0.000 0.498 199 C N 4.551 123.898 119.300 0.078 0.000 3.171 199 C HA 0.554 5.014 4.460 -0.000 0.000 0.336 199 C C -0.579 174.445 174.990 0.057 0.000 1.198 199 C CA -0.783 58.281 59.018 0.077 0.000 1.319 199 C CB 1.027 28.847 27.740 0.132 0.000 1.682 199 C HN 1.084 nan 8.230 nan 0.000 0.497 200 K N 1.413 121.855 120.400 0.070 0.000 2.132 200 K HA 0.197 4.516 4.320 -0.000 0.000 0.240 200 K C -0.258 176.431 176.600 0.148 0.000 1.036 200 K CA -0.076 56.248 56.287 0.062 0.000 0.888 200 K CB 0.339 32.864 32.500 0.040 0.000 1.071 200 K HN 0.680 nan 8.250 nan 0.000 0.502 201 D N 1.696 122.178 120.400 0.136 0.000 2.608 201 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 201 D C -0.875 175.531 176.300 0.177 0.000 1.123 201 D CA -0.145 53.990 54.000 0.225 0.000 1.030 201 D CB -0.357 40.538 40.800 0.158 0.000 1.093 201 D HN 0.450 nan 8.370 nan 0.000 0.497 202 T N -0.321 114.349 114.554 0.193 0.000 2.932 202 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 202 T C -2.615 172.040 174.700 -0.074 0.000 1.039 202 T CA -2.154 59.975 62.100 0.047 0.000 1.024 202 T CB 1.792 70.676 68.868 0.026 0.000 1.090 202 T HN 0.020 nan 8.240 nan 0.000 0.496 203 P HA 0.207 nan 4.420 nan 0.000 0.262 203 P C 1.038 178.180 177.300 -0.262 0.000 1.199 203 P CA 0.878 63.855 63.100 -0.206 0.000 0.763 203 P CB 0.188 31.727 31.700 -0.269 0.000 0.790 204 G N 3.022 111.656 108.800 -0.277 0.000 2.179 204 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 204 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 204 G C 0.411 175.238 174.900 -0.121 0.000 0.977 204 G CA 0.124 45.172 45.100 -0.087 0.000 0.641 204 G HN 0.389 nan 8.290 nan 0.000 0.533 205 F N -1.495 118.507 119.950 0.087 0.000 3.078 205 F HA -0.347 4.180 4.527 -0.000 0.000 0.250 205 F C 2.343 178.205 175.800 0.103 0.000 1.463 205 F CA 1.775 59.826 58.000 0.084 0.000 1.788 205 F CB -1.685 37.377 39.000 0.102 0.000 0.886 205 F HN 0.181 nan 8.300 nan 0.000 0.305 206 I N -1.356 119.451 120.570 0.394 0.000 2.726 206 I HA -0.082 4.087 4.170 -0.000 0.000 0.243 206 I C 1.991 178.258 176.117 0.249 0.000 1.082 206 I CA 0.877 62.326 61.300 0.249 0.000 1.447 206 I CB -0.586 37.536 38.000 0.202 0.000 1.250 206 I HN 0.309 nan 8.210 nan 0.000 0.453 207 V N 1.835 121.950 119.914 0.336 0.000 2.231 207 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 207 V C 2.160 178.452 176.094 0.331 0.000 1.054 207 V CA 2.173 64.667 62.300 0.323 0.000 1.015 207 V CB -0.972 31.126 31.823 0.458 0.000 0.638 207 V HN 0.441 nan 8.190 nan 0.000 0.444 208 N N 0.031 118.972 118.700 0.402 0.000 2.223 208 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 208 N C 1.951 177.698 175.510 0.394 0.000 1.016 208 N CA 1.276 54.554 53.050 0.379 0.000 0.863 208 N CB -0.526 38.180 38.487 0.365 0.000 0.983 208 N HN 0.354 nan 8.380 nan 0.000 0.429 209 R N 1.070 121.729 120.500 0.264 0.000 2.152 209 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 209 R C 1.773 178.132 176.300 0.098 0.000 1.117 209 R CA 1.005 57.151 56.100 0.077 0.000 0.981 209 R CB -0.276 30.010 30.300 -0.024 0.000 0.870 209 R HN 0.257 nan 8.270 nan 0.000 0.451 210 L N -1.039 120.274 121.223 0.149 0.000 2.425 210 L HA 0.131 4.470 4.340 -0.000 0.000 0.215 210 L C 1.759 178.744 176.870 0.191 0.000 1.065 210 L CA -0.027 54.891 54.840 0.130 0.000 0.842 210 L CB -0.270 41.842 42.059 0.088 0.000 1.033 210 L HN 0.168 nan 8.230 nan 0.000 0.474 211 L N -0.247 121.114 121.223 0.230 0.000 2.034 211 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 211 L C 2.355 179.409 176.870 0.307 0.000 1.074 211 L CA 1.617 56.627 54.840 0.283 0.000 0.748 211 L CB -0.394 41.809 42.059 0.240 0.000 0.905 211 L HN -0.125 nan 8.230 nan 0.000 0.439 212 V N 0.788 120.879 119.914 0.296 0.000 2.282 212 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 212 V C -0.074 176.175 176.094 0.258 0.000 1.057 212 V CA 2.522 64.979 62.300 0.262 0.000 1.032 212 V CB -1.973 30.035 31.823 0.308 0.000 0.645 212 V HN 0.366 nan 8.190 nan 0.000 0.447 213 P HA -0.200 nan 4.420 nan 0.000 0.216 213 P C 1.608 179.019 177.300 0.185 0.000 1.150 213 P CA 1.497 64.756 63.100 0.265 0.000 0.837 213 P CB -0.147 31.684 31.700 0.218 0.000 0.786 214 Y N 0.510 120.870 120.300 0.101 0.000 2.200 214 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 214 Y C 1.861 177.779 175.900 0.031 0.000 1.137 214 Y CA 1.310 59.450 58.100 0.067 0.000 1.163 214 Y CB -1.292 37.214 38.460 0.075 0.000 0.988 214 Y HN -0.191 nan 8.280 nan 0.000 0.518 215 L N -0.498 120.451 121.223 -0.457 0.000 2.083 215 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 215 L C 2.471 179.150 176.870 -0.319 0.000 1.083 215 L CA 1.166 55.671 54.840 -0.559 0.000 0.752 215 L CB -0.587 41.305 42.059 -0.278 0.000 0.899 215 L HN 0.283 nan 8.230 nan 0.000 0.433 216 M N -0.750 118.786 119.600 -0.107 0.000 2.117 216 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 216 M C 2.219 178.503 176.300 -0.027 0.000 1.065 216 M CA 1.492 56.781 55.300 -0.019 0.000 1.114 216 M CB -1.002 31.642 32.600 0.073 0.000 1.361 216 M HN 0.182 nan 8.290 nan 0.000 0.408 217 E N 0.330 120.515 120.200 -0.025 0.000 2.110 217 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 217 E C 2.114 178.702 176.600 -0.019 0.000 0.988 217 E CA 1.325 57.733 56.400 0.013 0.000 0.804 217 E CB -0.283 29.461 29.700 0.073 0.000 0.745 217 E HN 0.470 nan 8.360 nan 0.000 0.458 218 A N 1.403 124.125 122.820 -0.163 0.000 1.865 218 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 218 A C 2.351 179.899 177.584 -0.060 0.000 1.191 218 A CA 1.429 53.330 52.037 -0.227 0.000 0.623 218 A CB -0.792 17.819 19.000 -0.648 0.000 0.826 218 A HN 0.196 nan 8.150 nan 0.000 0.444 219 I N -0.701 119.801 120.570 -0.113 0.000 2.208 219 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 219 I C 2.758 179.014 176.117 0.230 0.000 1.097 219 I CA 1.639 63.052 61.300 0.188 0.000 1.363 219 I CB -0.426 37.671 38.000 0.163 0.000 1.051 219 I HN 0.313 nan 8.210 nan 0.000 0.413 220 R N 0.484 121.054 120.500 0.116 0.000 2.096 220 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 220 R C 2.384 178.740 176.300 0.094 0.000 1.127 220 R CA 1.176 57.329 56.100 0.087 0.000 0.968 220 R CB -0.470 29.863 30.300 0.055 0.000 0.861 220 R HN 0.396 nan 8.270 nan 0.000 0.440 221 L N 0.234 121.532 121.223 0.124 0.000 2.093 221 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 221 L C 2.438 179.411 176.870 0.172 0.000 1.085 221 L CA 1.307 56.223 54.840 0.128 0.000 0.755 221 L CB -0.287 41.852 42.059 0.134 0.000 0.904 221 L HN 0.136 nan 8.230 nan 0.000 0.435 222 Y N 0.974 121.343 120.300 0.114 0.000 2.133 222 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 222 Y C 2.357 178.279 175.900 0.035 0.000 1.134 222 Y CA 1.868 60.010 58.100 0.070 0.000 1.133 222 Y CB -0.474 38.035 38.460 0.082 0.000 0.987 222 Y HN 0.248 nan 8.280 nan 0.000 0.502 223 E N -0.012 120.043 120.200 -0.242 0.000 2.160 223 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 223 E C 2.275 178.757 176.600 -0.196 0.000 0.991 223 E CA 1.211 57.415 56.400 -0.325 0.000 0.810 223 E CB -0.215 29.427 29.700 -0.097 0.000 0.742 223 E HN 0.396 nan 8.360 nan 0.000 0.466 224 R N -0.394 120.054 120.500 -0.087 0.000 2.235 224 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 224 R C 1.084 177.352 176.300 -0.053 0.000 1.059 224 R CA 0.861 56.934 56.100 -0.045 0.000 0.997 224 R CB 0.078 30.378 30.300 0.000 0.000 0.884 224 R HN 0.278 nan 8.270 nan 0.000 0.462 225 G N 0.266 109.019 108.800 -0.078 0.000 2.137 225 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.237 225 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.237 225 G C 0.116 175.025 174.900 0.016 0.000 1.002 225 G CA 0.421 45.492 45.100 -0.048 0.000 0.702 225 G HN 0.394 nan 8.290 nan 0.000 0.515 226 D N 0.152 120.577 120.400 0.042 0.000 2.277 226 D HA 0.410 5.050 4.640 -0.000 0.000 0.208 226 D C 1.429 177.772 176.300 0.071 0.000 0.962 226 D CA 1.730 55.761 54.000 0.052 0.000 0.865 226 D CB 0.305 41.138 40.800 0.056 0.000 0.939 226 D HN 1.251 nan 8.370 nan 0.000 0.510 227 A N -0.293 122.591 122.820 0.107 0.000 2.586 227 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 227 A C -0.488 177.193 177.584 0.161 0.000 1.062 227 A CA -0.557 51.547 52.037 0.111 0.000 0.666 227 A CB 0.828 19.890 19.000 0.103 0.000 1.281 227 A HN 0.010 nan 8.150 nan 0.000 0.421 228 S N 0.099 115.859 115.700 0.100 0.000 2.632 228 S HA 0.393 4.863 4.470 -0.000 0.000 0.267 228 S C 0.714 175.244 174.600 -0.116 0.000 1.276 228 S CA 0.060 58.287 58.200 0.044 0.000 0.998 228 S CB 1.019 64.228 63.200 0.016 0.000 0.953 228 S HN 0.703 nan 8.310 nan 0.000 0.547 229 K N 0.714 120.803 120.400 -0.519 0.000 2.057 229 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 229 K C 1.971 178.495 176.600 -0.127 0.000 1.049 229 K CA 1.739 57.530 56.287 -0.827 0.000 0.931 229 K CB -0.276 31.252 32.500 -1.619 0.000 0.714 229 K HN 0.625 nan 8.250 nan 0.000 0.440 230 E N 1.118 121.297 120.200 -0.035 0.000 2.058 230 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 230 E C 1.625 178.260 176.600 0.058 0.000 0.997 230 E CA 1.477 57.916 56.400 0.065 0.000 0.801 230 E CB -0.218 29.500 29.700 0.031 0.000 0.746 230 E HN 0.219 nan 8.360 nan 0.000 0.450 231 D N -0.206 120.218 120.400 0.041 0.000 2.178 231 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 231 D C 1.880 178.227 176.300 0.080 0.000 0.974 231 D CA 0.620 54.651 54.000 0.051 0.000 0.841 231 D CB -0.084 40.742 40.800 0.044 0.000 0.953 231 D HN 0.180 nan 8.370 nan 0.000 0.478 232 I N 0.878 121.519 120.570 0.118 0.000 2.252 232 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 232 I C 1.744 177.961 176.117 0.168 0.000 1.102 232 I CA 0.967 62.368 61.300 0.167 0.000 1.385 232 I CB -0.122 38.049 38.000 0.286 0.000 1.064 232 I HN -0.101 nan 8.210 nan 0.000 0.414 233 D N 0.584 121.107 120.400 0.205 0.000 2.097 233 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 233 D C 2.216 178.581 176.300 0.108 0.000 0.989 233 D CA 1.618 55.728 54.000 0.184 0.000 0.827 233 D CB -0.441 40.487 40.800 0.213 0.000 0.966 233 D HN 0.239 nan 8.370 nan 0.000 0.456 234 T N 0.889 115.489 114.554 0.076 0.000 2.684 234 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 234 T C 2.016 176.733 174.700 0.027 0.000 1.036 234 T CA 1.718 63.842 62.100 0.040 0.000 1.148 234 T CB -0.372 68.512 68.868 0.027 0.000 0.863 234 T HN 0.206 nan 8.240 nan 0.000 0.436 235 A N 1.852 124.692 122.820 0.033 0.000 1.883 235 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 235 A C 2.273 179.840 177.584 -0.029 0.000 1.186 235 A CA 1.610 53.652 52.037 0.009 0.000 0.624 235 A CB -0.560 18.456 19.000 0.027 0.000 0.822 235 A HN 0.327 nan 8.150 nan 0.000 0.444 236 M N -0.465 119.130 119.600 -0.008 0.000 2.319 236 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 236 M C 1.835 178.052 176.300 -0.139 0.000 1.068 236 M CA 1.290 56.528 55.300 -0.105 0.000 1.118 236 M CB -1.089 31.549 32.600 0.064 0.000 1.395 236 M HN 0.412 nan 8.290 nan 0.000 0.435 237 K N 0.193 120.589 120.400 -0.008 0.000 2.044 237 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 237 K C 2.070 178.655 176.600 -0.025 0.000 1.049 237 K CA 0.955 57.253 56.287 0.018 0.000 0.945 237 K CB -0.066 32.463 32.500 0.049 0.000 0.724 237 K HN 0.259 nan 8.250 nan 0.000 0.440 238 L N -0.327 120.878 121.223 -0.029 0.000 2.179 238 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 238 L C 2.411 179.247 176.870 -0.058 0.000 1.096 238 L CA 1.030 55.851 54.840 -0.032 0.000 0.779 238 L CB -0.383 41.665 42.059 -0.019 0.000 0.922 238 L HN 0.317 nan 8.230 nan 0.000 0.443 239 G N -0.726 108.023 108.800 -0.086 0.000 2.426 239 G HA2 0.008 3.968 3.960 -0.000 0.000 0.214 239 G HA3 0.008 3.968 3.960 -0.000 0.000 0.214 239 G C 1.462 176.261 174.900 -0.169 0.000 1.156 239 G CA 0.706 45.743 45.100 -0.105 0.000 0.802 239 G HN 0.397 nan 8.290 nan 0.000 0.534 240 A N -0.792 121.851 122.820 -0.295 0.000 2.343 240 A HA 0.514 4.834 4.320 -0.000 0.000 0.223 240 A C 1.832 179.233 177.584 -0.304 0.000 1.214 240 A CA 1.169 52.933 52.037 -0.455 0.000 0.900 240 A CB -0.059 18.301 19.000 -1.066 0.000 0.942 240 A HN 1.514 nan 8.150 nan 0.000 0.507 241 G N -1.158 107.545 108.800 -0.160 0.000 2.160 241 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 241 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 241 G C -0.110 174.883 174.900 0.155 0.000 1.008 241 G CA 0.326 45.425 45.100 -0.002 0.000 0.724 241 G HN 0.343 nan 8.290 nan 0.000 0.514 242 Y N -0.441 119.856 120.300 -0.005 0.000 2.397 242 Y HA 0.339 4.889 4.550 -0.000 0.000 0.335 242 Y C -0.467 175.437 175.900 0.006 0.000 1.213 242 Y CA -1.865 56.237 58.100 0.003 0.000 1.391 242 Y CB 0.188 38.665 38.460 0.028 0.000 1.293 242 Y HN -0.024 nan 8.280 nan 0.000 0.557 243 P HA -0.062 nan 4.420 nan 0.000 0.218 243 P C -0.172 177.163 177.300 0.059 0.000 1.149 243 P CA 1.637 64.772 63.100 0.059 0.000 0.817 243 P CB 0.392 32.092 31.700 -0.001 0.000 0.785 244 M N -1.413 118.243 119.600 0.094 0.000 2.457 244 M HA 0.431 4.911 4.480 -0.000 0.000 0.300 244 M C 0.373 176.780 176.300 0.179 0.000 1.141 244 M CA -0.877 54.483 55.300 0.100 0.000 0.901 244 M CB 2.533 35.160 32.600 0.046 0.000 1.687 244 M HN -0.201 nan 8.290 nan 0.000 0.449 245 G N 1.822 110.725 108.800 0.172 0.000 2.636 245 G HA2 0.252 4.212 3.960 -0.000 0.000 0.246 245 G HA3 0.252 4.212 3.960 -0.000 0.000 0.246 245 G C -1.718 173.284 174.900 0.170 0.000 1.216 245 G CA -0.951 44.269 45.100 0.200 0.000 0.854 245 G HN 0.483 nan 8.290 nan 0.000 0.572 246 P HA -0.145 nan 4.420 nan 0.000 0.216 246 P C 1.384 178.505 177.300 -0.298 0.000 1.150 246 P CA 1.271 64.246 63.100 -0.208 0.000 0.837 246 P CB 0.055 31.439 31.700 -0.528 0.000 0.786 247 F N 1.017 120.947 119.950 -0.032 0.000 2.259 247 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 247 F C 2.467 178.424 175.800 0.262 0.000 1.088 247 F CA 1.160 59.119 58.000 -0.068 0.000 1.358 247 F CB -1.014 37.809 39.000 -0.296 0.000 1.040 247 F HN -0.023 nan 8.300 nan 0.000 0.505 248 E N -0.112 120.372 120.200 0.475 0.000 2.107 248 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 248 E C 2.071 178.879 176.600 0.346 0.000 0.982 248 E CA 0.898 57.571 56.400 0.456 0.000 0.809 248 E CB -0.371 29.503 29.700 0.290 0.000 0.756 248 E HN 0.269 nan 8.360 nan 0.000 0.459 249 L N 1.200 122.565 121.223 0.237 0.000 2.056 249 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 249 L C 2.069 179.089 176.870 0.250 0.000 1.078 249 L CA 1.387 56.358 54.840 0.220 0.000 0.749 249 L CB -0.332 41.810 42.059 0.140 0.000 0.901 249 L HN 0.106 nan 8.230 nan 0.000 0.433 250 L N -0.539 120.800 121.223 0.193 0.000 1.990 250 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 250 L C 2.263 179.297 176.870 0.273 0.000 1.072 250 L CA 1.689 56.661 54.840 0.219 0.000 0.755 250 L CB -0.785 41.433 42.059 0.264 0.000 0.889 250 L HN 0.309 nan 8.230 nan 0.000 0.432 251 D N -1.303 119.312 120.400 0.358 0.000 2.178 251 D HA -0.234 4.406 4.640 -0.000 0.000 0.201 251 D C 1.868 178.251 176.300 0.138 0.000 0.980 251 D CA 1.186 55.346 54.000 0.266 0.000 0.842 251 D CB -0.165 40.868 40.800 0.389 0.000 0.948 251 D HN 0.345 nan 8.370 nan 0.000 0.472 252 Y N 1.325 121.675 120.300 0.083 0.000 2.242 252 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 252 Y C 2.094 178.016 175.900 0.036 0.000 1.137 252 Y CA 1.187 59.309 58.100 0.037 0.000 1.181 252 Y CB -0.013 38.492 38.460 0.074 0.000 0.989 252 Y HN -0.065 nan 8.280 nan 0.000 0.527 253 V N -2.262 117.687 119.914 0.060 0.000 3.235 253 V HA 0.474 4.594 4.120 -0.000 0.000 0.259 253 V C 0.819 176.882 176.094 -0.053 0.000 1.133 253 V CA 0.620 62.903 62.300 -0.028 0.000 1.128 253 V CB -0.681 31.202 31.823 0.100 0.000 0.757 253 V HN 0.635 nan 8.190 nan 0.000 0.469 254 G N 0.016 108.810 108.800 -0.010 0.000 3.367 254 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 254 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 254 G C -0.337 174.567 174.900 0.007 0.000 1.146 254 G CA -0.174 44.915 45.100 -0.018 0.000 0.913 254 G HN 0.265 nan 8.290 nan 0.000 0.554 255 L N 1.400 122.650 121.223 0.044 0.000 2.156 255 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 255 L C 2.802 179.645 176.870 -0.044 0.000 1.095 255 L CA 1.788 56.655 54.840 0.044 0.000 0.770 255 L CB -0.415 41.676 42.059 0.053 0.000 0.914 255 L HN 0.830 nan 8.230 nan 0.000 0.439 256 D N -0.756 119.521 120.400 -0.204 0.000 2.097 256 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 256 D C 1.813 177.998 176.300 -0.193 0.000 0.984 256 D CA 1.753 55.541 54.000 -0.354 0.000 0.826 256 D CB -0.736 39.504 40.800 -0.932 0.000 0.973 256 D HN 0.156 nan 8.370 nan 0.000 0.460 257 T N 0.553 114.994 114.554 -0.188 0.000 2.699 257 T HA -0.150 4.199 4.350 -0.000 0.000 0.268 257 T C 2.057 176.735 174.700 -0.036 0.000 1.036 257 T CA 2.345 64.376 62.100 -0.116 0.000 1.147 257 T CB -0.685 68.120 68.868 -0.106 0.000 0.862 257 T HN 0.280 nan 8.240 nan 0.000 0.446 258 T N 1.468 116.001 114.554 -0.035 0.000 2.701 258 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 258 T C 1.968 176.631 174.700 -0.062 0.000 1.040 258 T CA 1.159 63.239 62.100 -0.034 0.000 1.147 258 T CB -0.192 68.686 68.868 0.015 0.000 0.865 258 T HN 0.403 nan 8.240 nan 0.000 0.426 259 K N 0.159 120.541 120.400 -0.031 0.000 2.063 259 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 259 K C 2.101 178.659 176.600 -0.071 0.000 1.048 259 K CA 1.311 57.575 56.287 -0.038 0.000 0.928 259 K CB -0.359 32.132 32.500 -0.014 0.000 0.713 259 K HN 0.290 nan 8.250 nan 0.000 0.442 260 F N 1.784 121.623 119.950 -0.184 0.000 2.069 260 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 260 F C 1.892 177.525 175.800 -0.279 0.000 1.113 260 F CA 1.646 59.528 58.000 -0.196 0.000 1.214 260 F CB -0.222 38.666 39.000 -0.187 0.000 0.978 260 F HN -0.026 nan 8.300 nan 0.000 0.474 261 I N -0.613 119.806 120.570 -0.252 0.000 2.264 261 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 261 I C 2.171 177.674 176.117 -1.022 0.000 1.111 261 I CA 1.216 62.136 61.300 -0.633 0.000 1.382 261 I CB -0.566 37.083 38.000 -0.585 0.000 1.060 261 I HN 0.030 nan 8.210 nan 0.000 0.418 262 V N 0.390 119.914 119.914 -0.650 0.000 2.453 262 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 262 V C 2.016 177.955 176.094 -0.257 0.000 1.048 262 V CA 1.670 63.707 62.300 -0.438 0.000 1.049 262 V CB -0.644 31.096 31.823 -0.137 0.000 0.672 262 V HN 0.387 nan 8.190 nan 0.000 0.457 263 D N 0.986 121.230 120.400 -0.260 0.000 2.123 263 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 263 D C 2.213 178.398 176.300 -0.193 0.000 0.992 263 D CA 1.729 55.637 54.000 -0.154 0.000 0.833 263 D CB -0.469 40.214 40.800 -0.196 0.000 0.954 263 D HN 0.482 nan 8.370 nan 0.000 0.455 264 G N 0.567 109.124 108.800 -0.405 0.000 2.446 264 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 264 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 264 G C 1.322 176.150 174.900 -0.121 0.000 1.168 264 G CA 0.520 45.417 45.100 -0.339 0.000 0.771 264 G HN 0.218 nan 8.290 nan 0.000 0.551 265 W N 0.178 121.297 121.300 -0.301 0.000 2.388 265 W HA 0.049 4.709 4.660 -0.000 0.000 0.294 265 W C 2.240 178.580 176.519 -0.299 0.000 1.212 265 W CA 0.740 57.811 57.345 -0.456 0.000 1.271 265 W CB -1.386 27.474 29.460 -1.000 0.000 1.126 265 W HN 0.445 nan 8.180 nan 0.000 0.535 266 H N 0.491 119.554 119.070 -0.010 0.000 2.353 266 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 266 H C 2.097 177.450 175.328 0.042 0.000 1.090 266 H CA 2.470 58.573 56.048 0.092 0.000 1.327 266 H CB -0.345 29.464 29.762 0.078 0.000 1.383 266 H HN 0.200 nan 8.280 nan 0.000 0.508 267 E N -0.521 119.627 120.200 -0.088 0.000 2.058 267 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 267 E C 1.743 178.275 176.600 -0.114 0.000 0.997 267 E CA 1.478 57.791 56.400 -0.144 0.000 0.801 267 E CB 0.023 29.664 29.700 -0.098 0.000 0.746 267 E HN 0.405 nan 8.360 nan 0.000 0.450 268 M N 0.336 119.903 119.600 -0.056 0.000 2.460 268 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 268 M C 0.284 176.570 176.300 -0.023 0.000 1.071 268 M CA 1.029 56.310 55.300 -0.032 0.000 1.096 268 M CB -0.419 32.179 32.600 -0.004 0.000 1.408 268 M HN -0.001 nan 8.290 nan 0.000 0.463 269 D N -0.674 119.718 120.400 -0.014 0.000 3.118 269 D HA 0.400 5.040 4.640 -0.000 0.000 0.259 269 D C 0.700 177.011 176.300 0.019 0.000 1.292 269 D CA 0.152 54.165 54.000 0.022 0.000 0.784 269 D CB 0.314 41.167 40.800 0.088 0.000 1.413 269 D HN 0.033 nan 8.370 nan 0.000 0.583 270 A N 1.209 123.946 122.820 -0.138 0.000 2.084 270 A HA -0.179 4.140 4.320 -0.000 0.000 0.221 270 A C 1.717 179.315 177.584 0.024 0.000 1.161 270 A CA 1.295 53.167 52.037 -0.276 0.000 0.653 270 A CB -0.155 18.644 19.000 -0.335 0.000 0.802 270 A HN 0.546 nan 8.150 nan 0.000 0.457 271 E N -0.251 119.970 120.200 0.036 0.000 2.299 271 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 271 E C 0.383 177.026 176.600 0.072 0.000 0.998 271 E CA -0.281 56.154 56.400 0.057 0.000 0.851 271 E CB -0.065 29.651 29.700 0.027 0.000 0.795 271 E HN 0.505 nan 8.360 nan 0.000 0.492 272 N N 2.243 120.997 118.700 0.091 0.000 2.452 272 N HA -0.025 4.714 4.740 -0.000 0.000 0.266 272 N C -1.491 174.040 175.510 0.035 0.000 1.209 272 N CA -1.236 51.842 53.050 0.046 0.000 0.929 272 N CB 1.119 39.636 38.487 0.049 0.000 1.063 272 N HN -0.073 nan 8.380 nan 0.000 0.472 273 P HA -0.140 nan 4.420 nan 0.000 0.218 273 P C 1.531 178.798 177.300 -0.055 0.000 1.149 273 P CA 0.955 64.047 63.100 -0.012 0.000 0.817 273 P CB 0.366 32.057 31.700 -0.015 0.000 0.785 274 L N -0.811 120.305 121.223 -0.177 0.000 2.261 274 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 274 L C 2.070 178.839 176.870 -0.168 0.000 1.114 274 L CA 1.276 55.969 54.840 -0.244 0.000 0.777 274 L CB -0.977 40.821 42.059 -0.434 0.000 0.910 274 L HN 0.166 nan 8.230 nan 0.000 0.440 275 H N -1.564 117.590 119.070 0.140 0.000 2.594 275 H HA 0.209 4.765 4.556 -0.000 0.000 0.279 275 H C 0.389 175.720 175.328 0.004 0.000 1.042 275 H CA -0.320 55.829 56.048 0.169 0.000 1.177 275 H CB 0.174 30.117 29.762 0.302 0.000 1.524 275 H HN 0.217 nan 8.280 nan 0.000 0.537 276 Q N 2.999 122.816 119.800 0.028 0.000 2.286 276 Q HA 0.074 4.414 4.340 -0.000 0.000 0.290 276 Q C -1.894 174.007 176.000 -0.165 0.000 1.049 276 Q CA -1.285 54.421 55.803 -0.163 0.000 0.923 276 Q CB 0.605 29.312 28.738 -0.052 0.000 1.183 276 Q HN 0.315 nan 8.270 nan 0.000 0.383 277 P HA -0.032 nan 4.420 nan 0.000 0.269 277 P C -0.488 176.784 177.300 -0.046 0.000 1.217 277 P CA -0.106 62.910 63.100 -0.140 0.000 0.783 277 P CB 0.761 32.366 31.700 -0.159 0.000 0.898 278 S N 1.487 117.190 115.700 0.005 0.000 2.456 278 S HA 0.404 4.874 4.470 -0.000 0.000 0.316 278 S C -1.773 172.859 174.600 0.055 0.000 1.089 278 S CA -1.962 56.268 58.200 0.050 0.000 1.101 278 S CB 0.773 64.038 63.200 0.109 0.000 0.995 278 S HN 0.144 nan 8.310 nan 0.000 0.468 279 P HA -0.093 nan 4.420 nan 0.000 0.214 279 P C 1.434 178.769 177.300 0.060 0.000 1.163 279 P CA 1.227 64.350 63.100 0.037 0.000 0.889 279 P CB 0.111 31.824 31.700 0.021 0.000 0.790 280 S N -0.600 115.161 115.700 0.102 0.000 2.370 280 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 280 S C 1.812 176.486 174.600 0.124 0.000 1.033 280 S CA 1.129 59.420 58.200 0.152 0.000 1.011 280 S CB -1.234 62.155 63.200 0.315 0.000 0.852 280 S HN 0.043 nan 8.310 nan 0.000 0.457 281 L N 2.850 124.177 121.223 0.173 0.000 2.017 281 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 281 L C 1.803 178.697 176.870 0.040 0.000 1.073 281 L CA 1.731 56.639 54.840 0.114 0.000 0.745 281 L CB -0.897 41.263 42.059 0.168 0.000 0.894 281 L HN 0.173 nan 8.230 nan 0.000 0.432 282 N N -0.029 118.698 118.700 0.045 0.000 2.084 282 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 282 N C 1.858 177.386 175.510 0.030 0.000 1.030 282 N CA 1.552 54.621 53.050 0.033 0.000 0.849 282 N CB -0.292 38.210 38.487 0.026 0.000 1.012 282 N HN 0.428 nan 8.380 nan 0.000 0.423 283 K N 1.186 121.598 120.400 0.021 0.000 2.009 283 K HA -0.064 4.256 4.320 -0.000 0.000 0.210 283 K C 2.170 178.766 176.600 -0.007 0.000 1.049 283 K CA 0.926 57.219 56.287 0.009 0.000 0.929 283 K CB -0.160 32.345 32.500 0.009 0.000 0.714 283 K HN 0.066 nan 8.250 nan 0.000 0.440 284 L N 0.456 121.653 121.223 -0.042 0.000 2.042 284 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 284 L C 2.376 179.249 176.870 0.005 0.000 1.076 284 L CA 0.949 55.740 54.840 -0.082 0.000 0.749 284 L CB -0.377 41.541 42.059 -0.236 0.000 0.893 284 L HN 0.075 nan 8.230 nan 0.000 0.432 285 V N -0.059 119.902 119.914 0.078 0.000 2.358 285 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 285 V C 2.726 178.957 176.094 0.229 0.000 1.047 285 V CA 1.702 64.154 62.300 0.255 0.000 1.035 285 V CB -0.837 31.075 31.823 0.148 0.000 0.658 285 V HN 0.475 nan 8.190 nan 0.000 0.452 286 A N -0.333 122.548 122.820 0.101 0.000 1.933 286 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 286 A C 2.021 179.623 177.584 0.030 0.000 1.175 286 A CA 1.624 53.702 52.037 0.068 0.000 0.628 286 A CB -0.416 18.606 19.000 0.038 0.000 0.814 286 A HN 0.622 nan 8.150 nan 0.000 0.444 287 E N -0.381 119.814 120.200 -0.007 0.000 2.494 287 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 287 E C 0.103 176.617 176.600 -0.144 0.000 1.074 287 E CA -0.086 56.279 56.400 -0.058 0.000 0.867 287 E CB -0.115 29.549 29.700 -0.060 0.000 0.924 287 E HN 0.544 nan 8.360 nan 0.000 0.502 288 N N 1.579 120.174 118.700 -0.175 0.000 2.747 288 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 288 N C -1.170 173.795 175.510 -0.908 0.000 1.107 288 N CA 0.801 53.482 53.050 -0.615 0.000 0.707 288 N CB -0.747 37.486 38.487 -0.424 0.000 1.054 288 N HN 0.199 nan 8.380 nan 0.000 0.555 289 K N 0.730 120.847 120.400 -0.472 0.000 2.296 289 K HA 0.191 4.511 4.320 -0.000 0.000 0.257 289 K C 0.126 176.667 176.600 -0.099 0.000 1.088 289 K CA -0.396 55.713 56.287 -0.297 0.000 0.980 289 K CB 0.138 32.550 32.500 -0.147 0.000 1.430 289 K HN 0.028 nan 8.250 nan 0.000 0.441 290 F N 1.117 121.032 119.950 -0.058 0.000 2.660 290 F HA 0.233 4.759 4.527 -0.000 0.000 0.302 290 F C 1.362 177.124 175.800 -0.062 0.000 1.103 290 F CA -0.602 57.359 58.000 -0.065 0.000 1.340 290 F CB -0.338 38.625 39.000 -0.062 0.000 1.048 290 F HN 0.739 nan 8.300 nan 0.000 0.551 291 G N 0.464 109.316 108.800 0.086 0.000 2.472 291 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.205 291 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.205 291 G C 0.846 175.646 174.900 -0.166 0.000 1.270 291 G CA -0.375 44.731 45.100 0.010 0.000 0.974 291 G HN 0.115 nan 8.290 nan 0.000 0.542 292 K N 0.441 120.592 120.400 -0.414 0.000 2.218 292 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 292 K C 2.516 179.000 176.600 -0.194 0.000 1.046 292 K CA 1.782 57.769 56.287 -0.500 0.000 0.933 292 K CB -0.183 32.058 32.500 -0.432 0.000 0.728 292 K HN 0.469 nan 8.250 nan 0.000 0.454 293 K N 0.030 120.364 120.400 -0.111 0.000 2.009 293 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 293 K C 2.045 178.631 176.600 -0.023 0.000 1.049 293 K CA 2.013 58.276 56.287 -0.039 0.000 0.929 293 K CB -0.264 32.260 32.500 0.040 0.000 0.714 293 K HN 0.300 nan 8.250 nan 0.000 0.440 294 T N -2.841 111.697 114.554 -0.026 0.000 3.163 294 T HA 0.276 4.626 4.350 -0.000 0.000 0.252 294 T C 1.128 175.809 174.700 -0.031 0.000 1.056 294 T CA 0.239 62.303 62.100 -0.060 0.000 0.947 294 T CB 0.626 69.390 68.868 -0.174 0.000 1.016 294 T HN 0.415 nan 8.240 nan 0.000 0.554 295 G N 0.615 109.413 108.800 -0.003 0.000 2.184 295 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 295 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 295 G C -0.192 174.827 174.900 0.199 0.000 0.975 295 G CA 0.341 45.493 45.100 0.087 0.000 0.642 295 G HN 0.864 nan 8.290 nan 0.000 0.536 296 E N -1.328 118.958 120.200 0.142 0.000 2.381 296 E HA 0.532 4.882 4.350 -0.000 0.000 0.286 296 E C 0.404 177.081 176.600 0.128 0.000 0.960 296 E CA -0.037 56.492 56.400 0.215 0.000 0.793 296 E CB 0.757 30.516 29.700 0.098 0.000 1.225 296 E HN 0.636 nan 8.360 nan 0.000 0.420 297 G N 1.842 110.773 108.800 0.218 0.000 3.418 297 G HA2 0.174 4.134 3.960 -0.000 0.000 0.179 297 G HA3 0.174 4.134 3.960 -0.000 0.000 0.179 297 G C -0.060 174.829 174.900 -0.019 0.000 1.212 297 G CA -0.283 44.860 45.100 0.072 0.000 0.935 297 G HN 0.419 nan 8.290 nan 0.000 0.716 298 F N 0.159 120.154 119.950 0.076 0.000 2.325 298 F HA 0.316 4.843 4.527 -0.000 0.000 0.299 298 F C 0.473 176.078 175.800 -0.326 0.000 1.090 298 F CA 0.620 58.509 58.000 -0.184 0.000 1.392 298 F CB -0.031 38.767 39.000 -0.337 0.000 1.053 298 F HN -0.003 nan 8.300 nan 0.000 0.521 299 Y N -0.639 119.833 120.300 0.286 0.000 2.562 299 Y HA 0.417 4.967 4.550 -0.000 0.000 0.343 299 Y C 0.105 176.005 175.900 -0.001 0.000 1.025 299 Y CA -2.094 56.030 58.100 0.039 0.000 1.082 299 Y CB 0.929 39.305 38.460 -0.141 0.000 1.264 299 Y HN -0.386 nan 8.280 nan 0.000 0.478 300 K N 1.320 121.735 120.400 0.024 0.000 2.130 300 K HA 0.479 4.798 4.320 -0.000 0.000 0.268 300 K C -1.860 174.621 176.600 -0.199 0.000 0.983 300 K CA -0.372 55.936 56.287 0.035 0.000 0.893 300 K CB 0.610 33.129 32.500 0.031 0.000 1.066 300 K HN 0.623 nan 8.250 nan 0.000 0.450 301 Y N 1.416 121.763 120.300 0.079 0.000 2.509 301 Y HA 0.242 4.791 4.550 -0.000 0.000 0.341 301 Y C -0.030 175.894 175.900 0.041 0.000 1.038 301 Y CA -0.978 57.161 58.100 0.065 0.000 1.089 301 Y CB 1.306 39.813 38.460 0.079 0.000 1.241 301 Y HN 0.437 nan 8.280 nan 0.000 0.468 302 K N 2.271 122.769 120.400 0.162 0.000 2.351 302 K HA 0.398 4.717 4.320 -0.000 0.000 0.287 302 K C -0.451 176.210 176.600 0.102 0.000 1.068 302 K CA -0.199 56.147 56.287 0.098 0.000 0.998 302 K CB -0.420 32.121 32.500 0.069 0.000 0.968 302 K HN 0.802 nan 8.250 nan 0.000 0.464 303 L N 3.279 124.549 121.223 0.079 0.000 2.745 303 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 303 L C 0.914 177.812 176.870 0.046 0.000 1.156 303 L CA 0.956 55.831 54.840 0.058 0.000 0.982 303 L CB -1.852 40.229 42.059 0.038 0.000 1.295 303 L HN 0.975 nan 8.230 nan 0.000 0.483 304 E N 0.000 120.228 120.200 0.047 0.000 2.725 304 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 304 E CA 0.000 56.422 56.400 0.037 0.000 0.976 304 E CB 0.000 29.720 29.700 0.033 0.000 0.812 304 E HN 0.000 nan 8.360 nan 0.000 0.440