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 1m75_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVSRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K 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 0.000 176.609 176.600 0.015 0.000 0.988 12 K CA 0.000 56.300 56.287 0.022 0.000 0.838 12 K CB 0.000 32.514 32.500 0.023 0.000 1.064 13 I N 1.870 122.455 120.570 0.024 0.000 2.472 13 I HA 0.430 4.598 4.170 -0.002 0.000 0.290 13 I C -0.086 176.052 176.117 0.035 0.000 1.016 13 I CA -0.883 60.428 61.300 0.018 0.000 1.348 13 I CB 0.721 38.753 38.000 0.053 0.000 1.417 13 I HN 0.300 nan 8.210 nan 0.000 0.521 14 I N 6.857 127.445 120.570 0.031 0.000 2.291 14 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 14 I C 0.273 176.440 176.117 0.083 0.000 1.050 14 I CA -0.625 60.711 61.300 0.059 0.000 1.245 14 I CB 0.793 38.820 38.000 0.045 0.000 1.405 14 I HN 0.405 nan 8.210 nan 0.000 0.478 15 V N 8.183 128.160 119.914 0.105 0.000 2.475 15 V HA -0.045 4.074 4.120 -0.002 0.000 0.292 15 V C 1.305 177.524 176.094 0.208 0.000 1.003 15 V CA 0.609 62.957 62.300 0.080 0.000 1.120 15 V CB 0.369 32.115 31.823 -0.129 0.000 0.937 15 V HN 0.824 nan 8.190 nan 0.000 0.476 16 K N 3.415 123.916 120.400 0.169 0.000 2.485 16 K HA 0.109 4.427 4.320 -0.002 0.000 0.200 16 K C 0.728 177.446 176.600 0.196 0.000 1.344 16 K CA -0.327 56.064 56.287 0.173 0.000 0.948 16 K CB 0.412 32.970 32.500 0.097 0.000 1.454 16 K HN 0.726 nan 8.250 nan 0.000 0.502 17 H N 1.529 120.646 119.070 0.078 0.000 2.519 17 H HA 0.378 4.932 4.556 -0.002 0.000 0.316 17 H C -1.557 173.778 175.328 0.012 0.000 1.065 17 H CA -0.274 55.808 56.048 0.057 0.000 1.264 17 H CB 1.101 30.891 29.762 0.046 0.000 1.413 17 H HN -0.109 nan 8.280 nan 0.000 0.465 18 V N 5.335 125.157 119.914 -0.154 0.000 2.487 18 V HA 0.201 4.319 4.120 -0.002 0.000 0.298 18 V C 0.086 176.118 176.094 -0.103 0.000 1.028 18 V CA -0.775 61.477 62.300 -0.080 0.000 0.860 18 V CB 1.922 33.680 31.823 -0.108 0.000 0.991 18 V HN 0.835 nan 8.190 nan 0.000 0.427 19 T N 4.421 118.975 114.554 -0.001 0.000 2.743 19 T HA 0.496 4.845 4.350 -0.002 0.000 0.292 19 T C -0.253 174.402 174.700 -0.075 0.000 0.972 19 T CA -0.268 61.822 62.100 -0.017 0.000 0.967 19 T CB 1.257 70.140 68.868 0.024 0.000 0.926 19 T HN 0.352 nan 8.240 nan 0.000 0.459 20 V N 5.738 125.600 119.914 -0.087 0.000 2.370 20 V HA 0.424 4.542 4.120 -0.002 0.000 0.283 20 V C 0.043 176.073 176.094 -0.106 0.000 1.023 20 V CA -0.761 61.480 62.300 -0.098 0.000 0.857 20 V CB 1.070 32.832 31.823 -0.101 0.000 0.985 20 V HN 0.803 nan 8.190 nan 0.000 0.443 21 I N 4.829 125.326 120.570 -0.122 0.000 2.306 21 I HA 0.725 4.893 4.170 -0.002 0.000 0.288 21 I C 0.661 176.715 176.117 -0.105 0.000 1.036 21 I CA -0.065 61.154 61.300 -0.135 0.000 1.221 21 I CB 1.205 39.083 38.000 -0.203 0.000 1.385 21 I HN 0.836 nan 8.210 nan 0.000 0.472 22 G N 3.505 112.251 108.800 -0.090 0.000 3.239 22 G HA2 0.083 4.041 3.960 -0.002 0.000 0.666 22 G HA3 0.083 4.041 3.960 -0.002 0.000 0.666 22 G C -0.083 174.777 174.900 -0.067 0.000 1.313 22 G CA -0.523 44.535 45.100 -0.071 0.000 1.001 22 G HN 0.887 nan 8.290 nan 0.000 0.573 23 G N 0.468 109.234 108.800 -0.058 0.000 3.820 23 G HA2 0.646 4.605 3.960 -0.002 0.000 0.293 23 G HA3 0.646 4.605 3.960 -0.002 0.000 0.293 23 G C 0.876 175.747 174.900 -0.048 0.000 1.152 23 G CA 0.947 46.014 45.100 -0.055 0.000 0.921 23 G HN 1.207 nan 8.290 nan 0.000 0.544 24 G N -0.214 108.557 108.800 -0.048 0.000 2.574 24 G HA2 0.355 4.314 3.960 -0.002 0.000 0.248 24 G HA3 0.355 4.314 3.960 -0.002 0.000 0.248 24 G C 1.278 176.144 174.900 -0.057 0.000 1.422 24 G CA -0.695 44.378 45.100 -0.045 0.000 1.051 24 G HN 0.128 nan 8.290 nan 0.000 0.560 25 L N -0.620 120.563 121.223 -0.066 0.000 2.021 25 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 25 L C 3.024 179.851 176.870 -0.072 0.000 1.074 25 L CA 1.415 56.203 54.840 -0.088 0.000 0.760 25 L CB -0.410 41.576 42.059 -0.122 0.000 0.889 25 L HN 0.351 nan 8.230 nan 0.000 0.433 26 M N -0.850 118.715 119.600 -0.059 0.000 2.191 26 M HA 0.023 4.502 4.480 -0.002 0.000 0.262 26 M C 2.458 178.698 176.300 -0.100 0.000 1.083 26 M CA 1.677 56.941 55.300 -0.060 0.000 1.154 26 M CB -1.979 30.604 32.600 -0.028 0.000 1.344 26 M HN 0.244 nan 8.290 nan 0.000 0.431 27 G N 0.555 109.301 108.800 -0.089 0.000 2.491 27 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 27 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 27 G C 1.675 176.511 174.900 -0.108 0.000 1.180 27 G CA 1.822 46.858 45.100 -0.107 0.000 0.774 27 G HN 0.535 nan 8.290 nan 0.000 0.562 28 A N 0.760 123.531 122.820 -0.082 0.000 1.917 28 A HA 0.060 4.379 4.320 -0.002 0.000 0.219 28 A C 2.728 180.269 177.584 -0.072 0.000 1.182 28 A CA 2.404 54.399 52.037 -0.069 0.000 0.633 28 A CB -1.148 17.820 19.000 -0.054 0.000 0.819 28 A HN 0.649 nan 8.150 nan 0.000 0.448 29 G N -0.373 108.382 108.800 -0.076 0.000 2.402 29 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 29 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 29 G C 1.528 176.354 174.900 -0.124 0.000 1.162 29 G CA 0.989 46.050 45.100 -0.066 0.000 0.777 29 G HN 0.485 nan 8.290 nan 0.000 0.539 30 I N 1.368 121.804 120.570 -0.223 0.000 2.226 30 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 30 I C 3.267 179.256 176.117 -0.214 0.000 1.100 30 I CA 1.040 62.113 61.300 -0.378 0.000 1.374 30 I CB -0.173 37.513 38.000 -0.523 0.000 1.057 30 I HN 0.240 nan 8.210 nan 0.000 0.413 31 A N -0.006 122.727 122.820 -0.145 0.000 1.930 31 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 31 A C 2.316 179.861 177.584 -0.065 0.000 1.175 31 A CA 1.687 53.668 52.037 -0.093 0.000 0.627 31 A CB -0.684 18.265 19.000 -0.085 0.000 0.815 31 A HN 0.509 nan 8.150 nan 0.000 0.443 32 Q N -0.117 119.647 119.800 -0.060 0.000 2.002 32 Q HA -0.165 4.173 4.340 -0.002 0.000 0.204 32 Q C 1.993 177.991 176.000 -0.003 0.000 0.988 32 Q CA 2.420 58.204 55.803 -0.031 0.000 0.843 32 Q CB -0.285 28.446 28.738 -0.011 0.000 0.908 32 Q HN 0.375 nan 8.270 nan 0.000 0.420 33 V N 1.170 121.080 119.914 -0.006 0.000 2.287 33 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 33 V C 2.451 178.555 176.094 0.017 0.000 1.053 33 V CA 1.882 64.195 62.300 0.023 0.000 1.027 33 V CB -1.235 30.590 31.823 0.003 0.000 0.646 33 V HN 0.569 nan 8.190 nan 0.000 0.447 34 A N -0.007 122.792 122.820 -0.034 0.000 1.892 34 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 34 A C 2.435 180.103 177.584 0.140 0.000 1.188 34 A CA 2.465 54.487 52.037 -0.024 0.000 0.631 34 A CB -0.894 18.109 19.000 0.006 0.000 0.822 34 A HN 0.602 nan 8.150 nan 0.000 0.447 35 A N -0.195 122.665 122.820 0.066 0.000 1.858 35 A HA 0.140 4.458 4.320 -0.002 0.000 0.216 35 A C 2.536 180.156 177.584 0.059 0.000 1.190 35 A CA 2.275 54.341 52.037 0.048 0.000 0.617 35 A CB -1.179 17.805 19.000 -0.026 0.000 0.827 35 A HN 1.213 nan 8.150 nan 0.000 0.443 36 A N -0.354 122.501 122.820 0.057 0.000 2.024 36 A HA -0.078 4.240 4.320 -0.002 0.000 0.220 36 A C 1.994 179.695 177.584 0.194 0.000 1.164 36 A CA 2.155 54.261 52.037 0.115 0.000 0.643 36 A CB -1.211 17.935 19.000 0.244 0.000 0.806 36 A HN 0.852 nan 8.150 nan 0.000 0.451 37 T N -3.904 110.777 114.554 0.212 0.000 3.287 37 T HA 0.446 4.794 4.350 -0.002 0.000 0.253 37 T C 1.049 175.858 174.700 0.181 0.000 0.975 37 T CA 0.685 62.928 62.100 0.238 0.000 0.912 37 T CB -0.342 68.697 68.868 0.284 0.000 1.071 37 T HN 1.643 nan 8.240 nan 0.000 0.578 38 G N 1.462 110.327 108.800 0.108 0.000 2.198 38 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.260 38 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.260 38 G C -0.313 174.516 174.900 -0.119 0.000 1.025 38 G CA -0.021 45.068 45.100 -0.017 0.000 0.769 38 G HN 0.769 nan 8.290 nan 0.000 0.507 39 H N -0.214 118.890 119.070 0.057 0.000 2.463 39 H HA 0.579 5.133 4.556 -0.002 0.000 0.332 39 H C 0.516 175.841 175.328 -0.005 0.000 1.127 39 H CA 0.049 56.136 56.048 0.065 0.000 1.238 39 H CB 1.224 31.076 29.762 0.149 0.000 1.478 39 H HN 0.092 nan 8.280 nan 0.000 0.499 40 T N 3.457 118.043 114.554 0.053 0.000 2.752 40 T HA 0.276 4.625 4.350 -0.002 0.000 0.295 40 T C -0.080 174.479 174.700 -0.234 0.000 0.923 40 T CA -0.334 61.722 62.100 -0.074 0.000 1.112 40 T CB -0.135 68.700 68.868 -0.056 0.000 0.884 40 T HN 0.187 nan 8.240 nan 0.000 0.525 41 V N 4.473 124.275 119.914 -0.187 0.000 2.628 41 V HA 0.542 4.661 4.120 -0.002 0.000 0.306 41 V C -0.217 175.760 176.094 -0.196 0.000 1.045 41 V CA -0.773 61.404 62.300 -0.206 0.000 0.905 41 V CB 2.229 33.997 31.823 -0.091 0.000 0.997 41 V HN 0.621 nan 8.190 nan 0.000 0.436 42 V N 5.206 125.012 119.914 -0.180 0.000 2.443 42 V HA 0.421 4.540 4.120 -0.002 0.000 0.293 42 V C -0.590 175.460 176.094 -0.073 0.000 1.021 42 V CA -0.527 61.721 62.300 -0.087 0.000 0.848 42 V CB 1.600 33.419 31.823 -0.006 0.000 0.998 42 V HN 0.653 nan 8.190 nan 0.000 0.424 43 L N 7.214 128.397 121.223 -0.066 0.000 2.275 43 L HA 0.702 5.040 4.340 -0.002 0.000 0.288 43 L C -0.386 176.445 176.870 -0.065 0.000 1.046 43 L CA 0.299 55.098 54.840 -0.069 0.000 0.805 43 L CB 1.503 43.523 42.059 -0.065 0.000 1.193 43 L HN 0.440 nan 8.230 nan 0.000 0.426 44 V N 4.832 124.701 119.914 -0.076 0.000 2.628 44 V HA 0.673 4.792 4.120 -0.002 0.000 0.306 44 V C -0.517 175.529 176.094 -0.080 0.000 1.045 44 V CA -0.653 61.599 62.300 -0.080 0.000 0.905 44 V CB 1.759 33.521 31.823 -0.102 0.000 0.997 44 V HN 0.817 nan 8.190 nan 0.000 0.436 45 D N 1.187 121.543 120.400 -0.072 0.000 2.622 45 D HA 0.214 4.852 4.640 -0.002 0.000 0.255 45 D C 0.249 176.512 176.300 -0.060 0.000 1.246 45 D CA -0.477 53.484 54.000 -0.065 0.000 0.795 45 D CB 2.335 43.104 40.800 -0.052 0.000 1.369 45 D HN 0.337 nan 8.370 nan 0.000 0.425 46 Q N -0.478 119.290 119.800 -0.054 0.000 2.152 46 Q HA -0.060 4.279 4.340 -0.002 0.000 0.206 46 Q C 0.986 176.961 176.000 -0.041 0.000 0.985 46 Q CA 1.453 57.227 55.803 -0.049 0.000 0.863 46 Q CB -0.347 28.367 28.738 -0.040 0.000 0.904 46 Q HN 0.662 nan 8.270 nan 0.000 0.422 47 T N -4.402 110.131 114.554 -0.035 0.000 2.883 47 T HA 0.385 4.733 4.350 -0.002 0.000 0.296 47 T C 0.591 175.273 174.700 -0.029 0.000 1.117 47 T CA -0.835 61.247 62.100 -0.030 0.000 1.006 47 T CB 1.798 70.652 68.868 -0.023 0.000 1.191 47 T HN -0.041 nan 8.240 nan 0.000 0.508 48 E N 0.246 120.431 120.200 -0.026 0.000 2.150 48 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 48 E C 1.157 177.743 176.600 -0.022 0.000 0.985 48 E CA 1.044 57.429 56.400 -0.025 0.000 0.814 48 E CB 0.018 29.705 29.700 -0.022 0.000 0.752 48 E HN 0.590 nan 8.360 nan 0.000 0.466 49 D N 0.983 121.371 120.400 -0.020 0.000 2.084 49 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 49 D C 2.089 178.377 176.300 -0.019 0.000 0.990 49 D CA 0.854 54.844 54.000 -0.018 0.000 0.826 49 D CB -0.173 40.618 40.800 -0.015 0.000 0.971 49 D HN 0.169 nan 8.370 nan 0.000 0.453 50 I N 1.000 121.557 120.570 -0.020 0.000 2.194 50 I HA -0.282 3.887 4.170 -0.002 0.000 0.246 50 I C 2.488 178.590 176.117 -0.026 0.000 1.093 50 I CA 0.870 62.157 61.300 -0.022 0.000 1.355 50 I CB -0.248 37.738 38.000 -0.022 0.000 1.046 50 I HN 0.003 nan 8.210 nan 0.000 0.413 51 L N 0.320 121.525 121.223 -0.029 0.000 2.083 51 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 51 L C 2.845 179.698 176.870 -0.029 0.000 1.083 51 L CA 1.158 55.978 54.840 -0.033 0.000 0.752 51 L CB -0.704 41.334 42.059 -0.035 0.000 0.899 51 L HN 0.241 nan 8.230 nan 0.000 0.433 52 A N 0.233 123.038 122.820 -0.025 0.000 1.877 52 A HA -0.252 4.066 4.320 -0.002 0.000 0.216 52 A C 2.416 179.987 177.584 -0.021 0.000 1.186 52 A CA 1.959 53.983 52.037 -0.022 0.000 0.620 52 A CB -0.421 18.568 19.000 -0.019 0.000 0.822 52 A HN 0.326 nan 8.150 nan 0.000 0.443 53 K N -0.248 120.140 120.400 -0.020 0.000 2.057 53 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 53 K C 2.259 178.846 176.600 -0.022 0.000 1.049 53 K CA 1.534 57.810 56.287 -0.019 0.000 0.931 53 K CB -0.199 32.290 32.500 -0.017 0.000 0.714 53 K HN 0.419 nan 8.250 nan 0.000 0.440 54 S N 1.121 116.806 115.700 -0.026 0.000 2.354 54 S HA -0.132 4.337 4.470 -0.002 0.000 0.219 54 S C 1.743 176.325 174.600 -0.030 0.000 1.035 54 S CA 1.252 59.434 58.200 -0.031 0.000 1.037 54 S CB -0.223 62.955 63.200 -0.037 0.000 0.956 54 S HN 0.286 nan 8.310 nan 0.000 0.428 55 K N 1.246 121.627 120.400 -0.031 0.000 2.089 55 K HA -0.154 4.164 4.320 -0.002 0.000 0.210 55 K C 2.167 178.751 176.600 -0.026 0.000 1.048 55 K CA 1.212 57.480 56.287 -0.032 0.000 0.926 55 K CB -0.405 32.076 32.500 -0.032 0.000 0.714 55 K HN 0.327 nan 8.250 nan 0.000 0.448 56 K N 0.053 120.441 120.400 -0.021 0.000 2.057 56 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 56 K C 2.151 178.745 176.600 -0.011 0.000 1.049 56 K CA 1.607 57.886 56.287 -0.015 0.000 0.931 56 K CB -0.292 32.200 32.500 -0.012 0.000 0.714 56 K HN 0.229 nan 8.250 nan 0.000 0.440 57 G N 1.306 110.098 108.800 -0.013 0.000 2.418 57 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 57 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 57 G C 1.501 176.398 174.900 -0.005 0.000 1.158 57 G CA 0.797 45.891 45.100 -0.010 0.000 0.771 57 G HN 0.260 nan 8.290 nan 0.000 0.545 58 I N 0.518 121.080 120.570 -0.013 0.000 2.286 58 I HA -0.133 4.036 4.170 -0.002 0.000 0.248 58 I C 2.621 178.735 176.117 -0.004 0.000 1.115 58 I CA 1.470 62.763 61.300 -0.012 0.000 1.392 58 I CB -0.170 37.813 38.000 -0.029 0.000 1.065 58 I HN 0.327 nan 8.210 nan 0.000 0.418 59 E N 1.444 121.638 120.200 -0.010 0.000 2.047 59 E HA -0.247 4.101 4.350 -0.002 0.000 0.191 59 E C 2.013 178.624 176.600 0.018 0.000 0.987 59 E CA 1.390 57.787 56.400 -0.006 0.000 0.799 59 E CB 0.016 29.708 29.700 -0.013 0.000 0.752 59 E HN 0.462 nan 8.360 nan 0.000 0.449 60 E N 0.149 120.361 120.200 0.019 0.000 2.085 60 E HA -0.199 4.149 4.350 -0.002 0.000 0.194 60 E C 2.164 178.793 176.600 0.048 0.000 0.994 60 E CA 1.226 57.644 56.400 0.031 0.000 0.801 60 E CB -0.164 29.550 29.700 0.023 0.000 0.743 60 E HN 0.151 nan 8.360 nan 0.000 0.453 61 S N 0.496 116.224 115.700 0.047 0.000 2.368 61 S HA -0.079 4.389 4.470 -0.002 0.000 0.224 61 S C 1.996 176.657 174.600 0.102 0.000 1.029 61 S CA 0.597 58.837 58.200 0.066 0.000 0.988 61 S CB -0.114 63.118 63.200 0.054 0.000 0.838 61 S HN 0.169 nan 8.310 nan 0.000 0.462 62 L N 0.755 122.039 121.223 0.102 0.000 2.131 62 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 62 L C 2.934 179.941 176.870 0.228 0.000 1.092 62 L CA 1.225 56.171 54.840 0.177 0.000 0.759 62 L CB -0.377 41.723 42.059 0.069 0.000 0.903 62 L HN 0.293 nan 8.230 nan 0.000 0.435 63 R N -0.055 120.531 120.500 0.143 0.000 2.090 63 R HA -0.106 4.233 4.340 -0.002 0.000 0.228 63 R C 2.271 178.646 176.300 0.126 0.000 1.110 63 R CA 0.902 57.084 56.100 0.136 0.000 0.973 63 R CB -0.120 30.232 30.300 0.086 0.000 0.869 63 R HN 0.337 nan 8.270 nan 0.000 0.440 64 K N 0.343 120.805 120.400 0.104 0.000 2.103 64 K HA -0.112 4.206 4.320 -0.002 0.000 0.207 64 K C 1.988 178.643 176.600 0.091 0.000 1.048 64 K CA 1.364 57.702 56.287 0.085 0.000 0.930 64 K CB -0.074 32.471 32.500 0.075 0.000 0.716 64 K HN 0.024 nan 8.250 nan 0.000 0.444 65 V N 1.056 121.045 119.914 0.124 0.000 2.548 65 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 65 V C 2.308 178.466 176.094 0.107 0.000 1.055 65 V CA 1.829 64.195 62.300 0.108 0.000 1.065 65 V CB -0.557 31.373 31.823 0.179 0.000 0.681 65 V HN 0.327 nan 8.190 nan 0.000 0.462 66 A N 0.070 123.015 122.820 0.209 0.000 1.855 66 A HA -0.154 4.164 4.320 -0.002 0.000 0.215 66 A C 2.259 179.961 177.584 0.197 0.000 1.191 66 A CA 1.408 53.617 52.037 0.286 0.000 0.613 66 A CB -0.448 18.721 19.000 0.281 0.000 0.829 66 A HN 0.374 nan 8.150 nan 0.000 0.442 67 K N 0.101 120.578 120.400 0.128 0.000 2.173 67 K HA -0.190 4.128 4.320 -0.002 0.000 0.207 67 K C 1.704 178.337 176.600 0.054 0.000 1.046 67 K CA 1.859 58.198 56.287 0.085 0.000 0.929 67 K CB -0.278 32.261 32.500 0.064 0.000 0.720 67 K HN 0.393 nan 8.250 nan 0.000 0.453 68 K N 0.655 121.072 120.400 0.029 0.000 2.079 68 K HA 0.053 4.371 4.320 -0.002 0.000 0.214 68 K C 1.833 178.374 176.600 -0.098 0.000 1.024 68 K CA 0.707 56.978 56.287 -0.026 0.000 0.948 68 K CB -0.456 32.024 32.500 -0.034 0.000 0.830 68 K HN -0.090 nan 8.250 nan 0.000 0.452 69 K N -0.514 119.767 120.400 -0.198 0.000 2.448 69 K HA -0.155 4.164 4.320 -0.002 0.000 0.200 69 K C -0.116 176.001 176.600 -0.805 0.000 1.045 69 K CA 1.332 57.323 56.287 -0.493 0.000 0.933 69 K CB 0.019 32.144 32.500 -0.625 0.000 0.755 69 K HN 0.122 nan 8.250 nan 0.000 0.481 70 F N -2.198 117.699 119.950 -0.088 0.000 2.901 70 F HA 0.321 4.847 4.527 -0.002 0.000 0.329 70 F C 1.193 176.977 175.800 -0.027 0.000 1.185 70 F CA -0.145 57.819 58.000 -0.059 0.000 1.114 70 F CB 0.133 39.100 39.000 -0.056 0.000 1.199 70 F HN -0.103 nan 8.300 nan 0.000 0.513 71 A N 0.057 122.927 122.820 0.084 0.000 1.985 71 A HA -0.228 4.090 4.320 -0.002 0.000 0.223 71 A C 1.903 179.525 177.584 0.063 0.000 1.189 71 A CA 2.107 54.181 52.037 0.062 0.000 0.658 71 A CB -0.278 18.734 19.000 0.021 0.000 0.820 71 A HN 0.255 nan 8.150 nan 0.000 0.464 72 E N -0.614 119.622 120.200 0.060 0.000 2.419 72 E HA 0.084 4.433 4.350 -0.002 0.000 0.190 72 E C -0.310 176.333 176.600 0.073 0.000 1.040 72 E CA -0.008 56.423 56.400 0.052 0.000 0.900 72 E CB -0.079 29.639 29.700 0.030 0.000 1.054 72 E HN 0.520 nan 8.360 nan 0.000 0.462 73 N N 0.509 119.276 118.700 0.111 0.000 2.751 73 N HA 0.141 4.880 4.740 -0.002 0.000 0.234 73 N C -2.400 173.157 175.510 0.078 0.000 1.403 73 N CA -1.457 51.655 53.050 0.103 0.000 0.747 73 N CB 1.280 39.859 38.487 0.153 0.000 1.326 73 N HN -0.247 nan 8.380 nan 0.000 0.532 74 P HA -0.188 nan 4.420 nan 0.000 0.216 74 P C 1.374 178.663 177.300 -0.019 0.000 1.157 74 P CA 1.421 64.536 63.100 0.025 0.000 0.880 74 P CB 0.531 32.244 31.700 0.022 0.000 0.791 75 K N -0.325 120.060 120.400 -0.024 0.000 2.032 75 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 75 K C 2.030 178.560 176.600 -0.118 0.000 1.048 75 K CA 1.748 58.005 56.287 -0.050 0.000 0.927 75 K CB -0.770 31.712 32.500 -0.030 0.000 0.712 75 K HN -0.035 nan 8.250 nan 0.000 0.441 76 A N 0.550 123.275 122.820 -0.157 0.000 1.940 76 A HA -0.103 4.215 4.320 -0.002 0.000 0.219 76 A C 2.320 179.437 177.584 -0.777 0.000 1.176 76 A CA 2.002 53.805 52.037 -0.389 0.000 0.631 76 A CB -1.192 17.651 19.000 -0.261 0.000 0.814 76 A HN 0.591 nan 8.150 nan 0.000 0.446 77 G N -0.317 108.183 108.800 -0.501 0.000 2.404 77 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 77 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 77 G C 1.166 176.001 174.900 -0.108 0.000 1.174 77 G CA 1.101 46.012 45.100 -0.316 0.000 0.780 77 G HN 0.450 nan 8.290 nan 0.000 0.537 78 D N 0.920 121.270 120.400 -0.083 0.000 2.104 78 D HA -0.088 4.551 4.640 -0.002 0.000 0.194 78 D C 2.473 178.736 176.300 -0.062 0.000 0.994 78 D CA 1.093 55.066 54.000 -0.045 0.000 0.830 78 D CB -0.274 40.503 40.800 -0.038 0.000 0.959 78 D HN 0.481 nan 8.370 nan 0.000 0.452 79 E N -0.287 119.857 120.200 -0.094 0.000 2.106 79 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 79 E C 1.990 178.549 176.600 -0.069 0.000 0.984 79 E CA 0.358 56.710 56.400 -0.081 0.000 0.806 79 E CB -0.233 29.418 29.700 -0.082 0.000 0.750 79 E HN 0.274 nan 8.360 nan 0.000 0.458 80 F N 1.563 121.365 119.950 -0.248 0.000 2.146 80 F HA -0.185 4.340 4.527 -0.002 0.000 0.298 80 F C 2.021 177.781 175.800 -0.067 0.000 1.096 80 F CA 0.985 58.884 58.000 -0.169 0.000 1.275 80 F CB -0.193 38.652 39.000 -0.258 0.000 1.008 80 F HN -0.230 nan 8.300 nan 0.000 0.480 81 V N 0.794 120.615 119.914 -0.156 0.000 2.270 81 V HA -0.273 3.845 4.120 -0.002 0.000 0.245 81 V C 2.303 178.272 176.094 -0.209 0.000 1.043 81 V CA 2.349 64.525 62.300 -0.206 0.000 1.014 81 V CB -0.808 31.002 31.823 -0.022 0.000 0.645 81 V HN 0.332 nan 8.190 nan 0.000 0.447 82 E N 0.190 120.311 120.200 -0.132 0.000 2.051 82 E HA -0.292 4.057 4.350 -0.002 0.000 0.192 82 E C 2.262 178.788 176.600 -0.123 0.000 0.991 82 E CA 1.593 57.931 56.400 -0.104 0.000 0.799 82 E CB -0.219 29.439 29.700 -0.069 0.000 0.748 82 E HN 0.533 nan 8.360 nan 0.000 0.449 83 K N 0.487 120.805 120.400 -0.137 0.000 2.103 83 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 83 K C 2.045 178.550 176.600 -0.158 0.000 1.048 83 K CA 1.829 58.043 56.287 -0.121 0.000 0.930 83 K CB -0.019 32.425 32.500 -0.092 0.000 0.716 83 K HN 0.010 nan 8.250 nan 0.000 0.444 84 T N 1.431 115.820 114.554 -0.276 0.000 2.732 84 T HA -0.046 4.303 4.350 -0.002 0.000 0.261 84 T C 1.749 176.345 174.700 -0.173 0.000 1.040 84 T CA 1.301 63.237 62.100 -0.273 0.000 1.145 84 T CB -0.179 68.396 68.868 -0.488 0.000 0.866 84 T HN 0.140 nan 8.240 nan 0.000 0.427 85 L N 1.395 122.518 121.223 -0.167 0.000 2.129 85 L HA -0.141 4.197 4.340 -0.002 0.000 0.212 85 L C 2.833 179.653 176.870 -0.082 0.000 1.087 85 L CA 1.198 55.974 54.840 -0.107 0.000 0.757 85 L CB -0.655 41.349 42.059 -0.091 0.000 0.896 85 L HN 0.319 nan 8.230 nan 0.000 0.434 86 S N -0.732 114.918 115.700 -0.084 0.000 2.419 86 S HA -0.153 4.316 4.470 -0.002 0.000 0.233 86 S C 1.770 176.339 174.600 -0.052 0.000 1.016 86 S CA 1.816 59.980 58.200 -0.060 0.000 0.974 86 S CB -0.230 62.936 63.200 -0.057 0.000 0.786 86 S HN 0.492 nan 8.310 nan 0.000 0.492 87 T N 1.493 116.012 114.554 -0.059 0.000 3.100 87 T HA 0.336 4.685 4.350 -0.002 0.000 0.253 87 T C 0.570 175.237 174.700 -0.054 0.000 1.118 87 T CA 0.139 62.211 62.100 -0.047 0.000 1.058 87 T CB -0.181 68.664 68.868 -0.037 0.000 0.953 87 T HN 0.369 nan 8.240 nan 0.000 0.515 88 I N 2.372 122.907 120.570 -0.058 0.000 2.297 88 I HA 0.502 4.671 4.170 -0.002 0.000 0.291 88 I C 0.246 176.333 176.117 -0.050 0.000 1.033 88 I CA -0.860 60.404 61.300 -0.060 0.000 1.253 88 I CB 0.765 38.728 38.000 -0.061 0.000 1.396 88 I HN 0.076 nan 8.210 nan 0.000 0.476 89 A N 4.830 127.621 122.820 -0.049 0.000 2.306 89 A HA 0.823 5.141 4.320 -0.002 0.000 0.330 89 A C 0.073 177.636 177.584 -0.035 0.000 1.146 89 A CA -0.454 51.563 52.037 -0.033 0.000 0.827 89 A CB 1.090 20.081 19.000 -0.016 0.000 1.178 89 A HN 0.679 nan 8.150 nan 0.000 0.490 90 T N -1.004 113.532 114.554 -0.030 0.000 2.856 90 T HA 0.781 5.130 4.350 -0.002 0.000 0.283 90 T C -0.360 174.322 174.700 -0.030 0.000 1.008 90 T CA -0.560 61.519 62.100 -0.034 0.000 0.997 90 T CB 1.330 70.177 68.868 -0.035 0.000 0.992 90 T HN 0.612 nan 8.240 nan 0.000 0.454 91 S N 0.743 116.420 115.700 -0.038 0.000 2.536 91 S HA 0.463 4.931 4.470 -0.002 0.000 0.271 91 S C 1.018 175.584 174.600 -0.055 0.000 1.134 91 S CA -0.700 57.475 58.200 -0.041 0.000 0.897 91 S CB 1.931 65.108 63.200 -0.038 0.000 1.094 91 S HN 0.998 nan 8.310 nan 0.000 0.473 92 T N -2.126 112.394 114.554 -0.056 0.000 3.100 92 T HA 0.138 4.486 4.350 -0.002 0.000 0.253 92 T C -0.009 174.640 174.700 -0.085 0.000 1.118 92 T CA 0.408 62.470 62.100 -0.064 0.000 1.058 92 T CB -0.104 68.733 68.868 -0.053 0.000 0.953 92 T HN 0.473 nan 8.240 nan 0.000 0.515 93 D N 0.304 120.646 120.400 -0.097 0.000 2.542 93 D HA 0.594 5.232 4.640 -0.002 0.000 0.252 93 D C 0.840 177.045 176.300 -0.159 0.000 1.222 93 D CA -0.432 53.485 54.000 -0.138 0.000 0.895 93 D CB 1.718 42.432 40.800 -0.143 0.000 1.207 93 D HN 0.064 nan 8.370 nan 0.000 0.558 94 A N 3.293 126.002 122.820 -0.185 0.000 1.969 94 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 94 A C 2.032 179.477 177.584 -0.231 0.000 1.169 94 A CA 1.664 53.590 52.037 -0.185 0.000 0.635 94 A CB -0.303 18.568 19.000 -0.214 0.000 0.810 94 A HN 0.616 nan 8.150 nan 0.000 0.445 95 A N 0.377 122.968 122.820 -0.381 0.000 2.076 95 A HA -0.088 4.230 4.320 -0.002 0.000 0.220 95 A C 2.368 179.664 177.584 -0.480 0.000 1.160 95 A CA 2.118 53.731 52.037 -0.705 0.000 0.653 95 A CB -0.745 17.451 19.000 -1.340 0.000 0.801 95 A HN 1.006 nan 8.150 nan 0.000 0.455 96 S N -1.591 113.959 115.700 -0.250 0.000 2.496 96 S HA 0.073 4.542 4.470 -0.002 0.000 0.224 96 S C 1.395 175.992 174.600 -0.006 0.000 0.996 96 S CA 1.004 59.156 58.200 -0.081 0.000 0.927 96 S CB 0.040 63.200 63.200 -0.067 0.000 0.774 96 S HN 0.203 nan 8.310 nan 0.000 0.524 97 V N 1.835 121.734 119.914 -0.025 0.000 3.085 97 V HA 0.049 4.167 4.120 -0.002 0.000 0.245 97 V C 2.525 178.632 176.094 0.020 0.000 1.114 97 V CA 0.911 63.220 62.300 0.015 0.000 1.108 97 V CB 0.432 32.271 31.823 0.027 0.000 0.798 97 V HN 0.556 nan 8.190 nan 0.000 0.471 98 V N -1.178 118.752 119.914 0.027 0.000 2.688 98 V HA -0.298 3.820 4.120 -0.002 0.000 0.256 98 V C 2.233 178.382 176.094 0.091 0.000 1.084 98 V CA 2.457 64.790 62.300 0.055 0.000 1.103 98 V CB -1.361 30.508 31.823 0.077 0.000 0.688 98 V HN 0.661 nan 8.190 nan 0.000 0.480 99 H N 1.986 121.088 119.070 0.054 0.000 2.518 99 H HA -0.005 4.550 4.556 -0.002 0.000 0.289 99 H C 1.875 177.194 175.328 -0.016 0.000 1.051 99 H CA 1.389 57.465 56.048 0.047 0.000 1.280 99 H CB -0.002 29.809 29.762 0.081 0.000 1.380 99 H HN 0.768 nan 8.280 nan 0.000 0.566 100 S N -1.781 113.875 115.700 -0.074 0.000 2.843 100 S HA 0.178 4.646 4.470 -0.002 0.000 0.249 100 S C 0.288 174.681 174.600 -0.345 0.000 1.047 100 S CA -0.448 57.656 58.200 -0.160 0.000 1.042 100 S CB 0.325 63.464 63.200 -0.102 0.000 0.936 100 S HN 0.160 nan 8.310 nan 0.000 0.531 101 T N 0.727 115.097 114.554 -0.306 0.000 2.925 101 T HA 0.385 4.734 4.350 -0.002 0.000 0.285 101 T C 0.142 174.809 174.700 -0.055 0.000 1.021 101 T CA -0.438 61.489 62.100 -0.289 0.000 1.042 101 T CB 1.290 70.137 68.868 -0.036 0.000 1.037 101 T HN 0.114 nan 8.240 nan 0.000 0.481 102 D N 1.305 121.766 120.400 0.102 0.000 2.216 102 D HA 0.151 4.789 4.640 -0.002 0.000 0.208 102 D C 0.168 176.484 176.300 0.027 0.000 0.960 102 D CA 0.553 54.626 54.000 0.122 0.000 0.861 102 D CB 0.437 41.331 40.800 0.156 0.000 0.985 102 D HN 0.251 nan 8.370 nan 0.000 0.493 103 L N 0.383 121.608 121.223 0.004 0.000 2.482 103 L HA 0.369 4.707 4.340 -0.002 0.000 0.263 103 L C -1.674 175.174 176.870 -0.036 0.000 0.957 103 L CA -0.704 54.103 54.840 -0.054 0.000 0.836 103 L CB 2.539 44.447 42.059 -0.252 0.000 1.324 103 L HN -0.355 nan 8.230 nan 0.000 0.406 104 V N 5.382 125.286 119.914 -0.017 0.000 2.357 104 V HA 0.498 4.617 4.120 -0.002 0.000 0.284 104 V C -0.564 175.488 176.094 -0.071 0.000 1.018 104 V CA -0.570 61.673 62.300 -0.095 0.000 0.841 104 V CB 1.721 33.379 31.823 -0.274 0.000 0.991 104 V HN 0.530 nan 8.190 nan 0.000 0.437 105 V N 4.898 124.776 119.914 -0.061 0.000 2.311 105 V HA 0.346 4.464 4.120 -0.002 0.000 0.275 105 V C 0.310 176.394 176.094 -0.017 0.000 1.022 105 V CA -0.566 61.734 62.300 -0.000 0.000 0.830 105 V CB 1.431 33.262 31.823 0.013 0.000 1.012 105 V HN 0.863 nan 8.190 nan 0.000 0.452 106 E N 4.542 124.772 120.200 0.050 0.000 2.259 106 E HA 0.501 4.849 4.350 -0.002 0.000 0.281 106 E C -0.144 176.484 176.600 0.045 0.000 1.037 106 E CA -0.241 56.166 56.400 0.012 0.000 0.854 106 E CB 1.790 31.537 29.700 0.079 0.000 1.051 106 E HN 0.709 nan 8.360 nan 0.000 0.409 107 A N 6.630 129.444 122.820 -0.010 0.000 3.176 107 A HA 0.282 4.601 4.320 -0.002 0.000 0.265 107 A C 0.145 177.720 177.584 -0.015 0.000 0.936 107 A CA -0.577 51.462 52.037 0.002 0.000 1.033 107 A CB -0.538 18.445 19.000 -0.029 0.000 1.158 107 A HN 0.613 nan 8.150 nan 0.000 0.485 108 I N -3.148 117.415 120.570 -0.013 0.000 3.204 108 I HA 0.715 4.884 4.170 -0.002 0.000 0.313 108 I C 0.665 176.779 176.117 -0.005 0.000 1.082 108 I CA -1.216 60.069 61.300 -0.026 0.000 1.033 108 I CB 1.150 39.117 38.000 -0.055 0.000 1.304 108 I HN -0.068 nan 8.210 nan 0.000 0.536 109 V N 2.130 122.035 119.914 -0.014 0.000 2.902 109 V HA -0.176 3.942 4.120 -0.002 0.000 0.297 109 V C 0.640 176.726 176.094 -0.012 0.000 1.230 109 V CA 0.564 62.862 62.300 -0.003 0.000 1.344 109 V CB 0.100 31.898 31.823 -0.043 0.000 0.889 109 V HN 0.933 nan 8.190 nan 0.000 0.515 110 E N 6.208 126.427 120.200 0.032 0.000 1.775 110 E HA 0.182 4.530 4.350 -0.002 0.000 0.266 110 E C -0.221 176.313 176.600 -0.110 0.000 1.191 110 E CA 0.316 56.720 56.400 0.006 0.000 1.048 110 E CB -0.251 29.489 29.700 0.067 0.000 1.081 110 E HN 0.686 nan 8.360 nan 0.000 0.434 111 N N 4.597 123.230 118.700 -0.111 0.000 2.478 111 N HA 0.034 4.772 4.740 -0.002 0.000 0.291 111 N C 0.073 175.543 175.510 -0.066 0.000 1.090 111 N CA -0.421 52.536 53.050 -0.154 0.000 0.911 111 N CB 1.171 39.521 38.487 -0.228 0.000 1.546 111 N HN 0.400 nan 8.380 nan 0.000 0.500 112 L N 5.505 126.696 121.223 -0.052 0.000 1.970 112 L HA -0.069 4.269 4.340 -0.002 0.000 0.212 112 L C 2.413 179.283 176.870 0.000 0.000 1.071 112 L CA 2.087 56.920 54.840 -0.011 0.000 0.751 112 L CB -0.592 41.456 42.059 -0.017 0.000 0.889 112 L HN 0.733 nan 8.230 nan 0.000 0.432 113 K N -0.813 119.572 120.400 -0.025 0.000 2.000 113 K HA -0.201 4.118 4.320 -0.002 0.000 0.218 113 K C 1.837 178.433 176.600 -0.007 0.000 1.053 113 K CA 2.628 58.905 56.287 -0.017 0.000 0.946 113 K CB -0.425 32.053 32.500 -0.037 0.000 0.723 113 K HN 0.299 nan 8.250 nan 0.000 0.446 114 V N 1.424 121.319 119.914 -0.032 0.000 2.568 114 V HA -0.222 3.897 4.120 -0.002 0.000 0.253 114 V C 2.245 178.339 176.094 0.001 0.000 1.072 114 V CA 1.862 64.143 62.300 -0.032 0.000 1.084 114 V CB -0.449 31.334 31.823 -0.066 0.000 0.676 114 V HN 0.367 nan 8.190 nan 0.000 0.469 115 K N 0.077 120.504 120.400 0.046 0.000 2.076 115 K HA -0.062 4.256 4.320 -0.002 0.000 0.204 115 K C 2.001 178.760 176.600 0.264 0.000 1.051 115 K CA 1.455 57.830 56.287 0.147 0.000 0.949 115 K CB -0.201 32.422 32.500 0.204 0.000 0.726 115 K HN 0.591 nan 8.250 nan 0.000 0.443 116 N N 0.674 119.489 118.700 0.193 0.000 2.084 116 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 116 N C 1.792 177.407 175.510 0.175 0.000 1.030 116 N CA 0.880 54.053 53.050 0.206 0.000 0.849 116 N CB 0.011 38.555 38.487 0.096 0.000 1.012 116 N HN 0.235 nan 8.380 nan 0.000 0.423 117 E N 1.181 121.435 120.200 0.090 0.000 2.048 117 E HA -0.263 4.085 4.350 -0.002 0.000 0.202 117 E C 2.051 178.674 176.600 0.038 0.000 1.021 117 E CA 1.202 57.633 56.400 0.052 0.000 0.825 117 E CB -0.117 29.590 29.700 0.012 0.000 0.756 117 E HN 0.188 nan 8.360 nan 0.000 0.454 118 L N 0.095 121.303 121.223 -0.026 0.000 2.043 118 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 118 L C 2.101 178.857 176.870 -0.190 0.000 1.075 118 L CA 1.800 56.542 54.840 -0.163 0.000 0.752 118 L CB -0.604 41.272 42.059 -0.306 0.000 0.891 118 L HN 0.188 nan 8.230 nan 0.000 0.432 119 F N -0.104 119.888 119.950 0.069 0.000 2.259 119 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 119 F C 2.514 178.455 175.800 0.235 0.000 1.088 119 F CA 1.484 59.583 58.000 0.165 0.000 1.358 119 F CB -0.511 38.679 39.000 0.316 0.000 1.040 119 F HN 0.096 nan 8.300 nan 0.000 0.505 120 K N 0.519 121.110 120.400 0.318 0.000 2.026 120 K HA -0.230 4.088 4.320 -0.002 0.000 0.208 120 K C 2.417 179.155 176.600 0.229 0.000 1.048 120 K CA 1.493 57.924 56.287 0.240 0.000 0.929 120 K CB -0.107 32.485 32.500 0.153 0.000 0.713 120 K HN 0.107 nan 8.250 nan 0.000 0.439 121 R N 0.739 121.344 120.500 0.175 0.000 2.088 121 R HA -0.125 4.214 4.340 -0.002 0.000 0.232 121 R C 2.409 178.887 176.300 0.297 0.000 1.136 121 R CA 1.786 58.003 56.100 0.194 0.000 0.926 121 R CB -0.464 29.883 30.300 0.077 0.000 0.837 121 R HN 0.203 nan 8.270 nan 0.000 0.429 122 L N 0.850 122.178 121.223 0.176 0.000 2.081 122 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 122 L C 2.295 179.471 176.870 0.510 0.000 1.080 122 L CA 1.535 56.505 54.840 0.216 0.000 0.754 122 L CB -0.716 41.273 42.059 -0.116 0.000 0.893 122 L HN 0.375 nan 8.230 nan 0.000 0.433 123 D N 0.425 121.181 120.400 0.593 0.000 2.228 123 D HA -0.191 4.448 4.640 -0.002 0.000 0.203 123 D C 2.090 178.571 176.300 0.301 0.000 0.988 123 D CA 1.334 55.636 54.000 0.503 0.000 0.864 123 D CB 0.144 41.170 40.800 0.377 0.000 0.928 123 D HN 0.245 nan 8.370 nan 0.000 0.469 124 K N -1.180 119.397 120.400 0.295 0.000 2.062 124 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 124 K C 1.930 178.570 176.600 0.067 0.000 1.051 124 K CA 0.887 57.251 56.287 0.127 0.000 0.941 124 K CB -0.144 32.385 32.500 0.047 0.000 0.719 124 K HN 0.185 nan 8.250 nan 0.000 0.440 125 F N 1.150 121.181 119.950 0.135 0.000 2.416 125 F HA 0.165 4.690 4.527 -0.002 0.000 0.296 125 F C 1.208 177.178 175.800 0.284 0.000 1.099 125 F CA -0.334 57.756 58.000 0.150 0.000 1.427 125 F CB -0.348 38.704 39.000 0.088 0.000 1.079 125 F HN -0.131 nan 8.300 nan 0.000 0.536 126 A N 0.877 123.953 122.820 0.426 0.000 2.445 126 A HA 0.552 4.870 4.320 -0.002 0.000 0.242 126 A C 0.650 178.280 177.584 0.078 0.000 1.075 126 A CA -0.168 52.037 52.037 0.280 0.000 0.777 126 A CB -0.244 19.003 19.000 0.411 0.000 1.013 126 A HN 0.264 nan 8.150 nan 0.000 0.493 127 A N 0.440 123.162 122.820 -0.164 0.000 2.448 127 A HA 0.246 4.565 4.320 -0.002 0.000 0.239 127 A C 1.202 178.656 177.584 -0.217 0.000 1.080 127 A CA 0.611 52.448 52.037 -0.333 0.000 0.779 127 A CB -0.107 18.630 19.000 -0.439 0.000 1.026 127 A HN 1.060 nan 8.150 nan 0.000 0.499 128 E N 0.171 120.296 120.200 -0.124 0.000 2.110 128 E HA -0.257 4.091 4.350 -0.002 0.000 0.193 128 E C 1.534 178.087 176.600 -0.079 0.000 0.988 128 E CA 1.647 58.006 56.400 -0.070 0.000 0.804 128 E CB -0.232 29.464 29.700 -0.007 0.000 0.745 128 E HN 0.930 nan 8.360 nan 0.000 0.458 129 H N -0.772 118.260 119.070 -0.064 0.000 2.555 129 H HA 0.086 4.641 4.556 -0.002 0.000 0.269 129 H C 0.073 175.374 175.328 -0.045 0.000 0.988 129 H CA 0.705 56.723 56.048 -0.051 0.000 1.178 129 H CB -0.437 29.300 29.762 -0.041 0.000 1.373 129 H HN -0.104 nan 8.280 nan 0.000 0.588 130 T N 3.013 117.237 114.554 -0.550 0.000 2.908 130 T HA 0.175 4.524 4.350 -0.002 0.000 0.301 130 T C 0.669 175.301 174.700 -0.113 0.000 1.019 130 T CA 0.069 61.983 62.100 -0.310 0.000 1.152 130 T CB 0.651 69.432 68.868 -0.146 0.000 0.966 130 T HN 0.218 nan 8.240 nan 0.000 0.540 131 I N 3.729 124.303 120.570 0.007 0.000 2.385 131 I HA 0.354 4.523 4.170 -0.002 0.000 0.294 131 I C -0.384 175.878 176.117 0.241 0.000 0.988 131 I CA -0.645 60.673 61.300 0.031 0.000 1.265 131 I CB 0.882 38.885 38.000 0.005 0.000 1.388 131 I HN 0.399 nan 8.210 nan 0.000 0.480 132 F N 4.129 123.936 119.950 -0.238 0.000 2.443 132 F HA 0.694 5.220 4.527 -0.002 0.000 0.335 132 F C 0.344 175.731 175.800 -0.687 0.000 1.104 132 F CA -1.389 56.362 58.000 -0.413 0.000 1.013 132 F CB 1.694 40.318 39.000 -0.627 0.000 1.136 132 F HN 0.379 nan 8.300 nan 0.000 0.470 133 A N 1.896 124.555 122.820 -0.268 0.000 2.427 133 A HA 0.614 4.933 4.320 -0.002 0.000 0.298 133 A C -0.851 176.723 177.584 -0.017 0.000 1.036 133 A CA -0.638 51.279 52.037 -0.200 0.000 0.701 133 A CB 1.738 20.732 19.000 -0.010 0.000 1.250 133 A HN 0.584 nan 8.150 nan 0.000 0.412 134 S N 0.578 116.304 115.700 0.042 0.000 2.525 134 S HA 0.402 4.871 4.470 -0.002 0.000 0.290 134 S C 0.347 175.068 174.600 0.203 0.000 1.152 134 S CA -0.463 57.863 58.200 0.209 0.000 1.072 134 S CB 0.805 64.170 63.200 0.276 0.000 1.027 134 S HN 0.770 nan 8.310 nan 0.000 0.500 135 N N 2.773 121.599 118.700 0.209 0.000 2.320 135 N HA 0.120 4.858 4.740 -0.002 0.000 0.237 135 N C 0.112 175.728 175.510 0.176 0.000 1.129 135 N CA -0.092 53.108 53.050 0.251 0.000 0.854 135 N CB 0.335 38.965 38.487 0.238 0.000 1.083 135 N HN 0.542 nan 8.380 nan 0.000 0.504 136 T N -1.393 113.234 114.554 0.122 0.000 2.932 136 T HA 0.075 4.424 4.350 -0.002 0.000 0.312 136 T C 1.003 175.590 174.700 -0.189 0.000 1.071 136 T CA 0.177 62.299 62.100 0.038 0.000 1.128 136 T CB 0.685 69.609 68.868 0.093 0.000 0.984 136 T HN 0.218 nan 8.240 nan 0.000 0.549 137 S N 1.381 116.977 115.700 -0.175 0.000 2.497 137 S HA 0.084 4.552 4.470 -0.002 0.000 0.218 137 S C 1.780 176.271 174.600 -0.181 0.000 1.023 137 S CA 0.410 58.474 58.200 -0.226 0.000 0.913 137 S CB 0.322 63.557 63.200 0.059 0.000 0.800 137 S HN 0.874 nan 8.310 nan 0.000 0.505 138 S N -0.180 115.419 115.700 -0.168 0.000 2.679 138 S HA 0.411 4.879 4.470 -0.002 0.000 0.258 138 S C 0.122 174.734 174.600 0.020 0.000 1.068 138 S CA -0.462 57.713 58.200 -0.041 0.000 1.115 138 S CB -0.075 62.878 63.200 -0.410 0.000 1.078 138 S HN 0.177 nan 8.310 nan 0.000 0.603 139 L N 2.342 123.527 121.223 -0.063 0.000 2.379 139 L HA 0.467 4.805 4.340 -0.002 0.000 0.269 139 L C 0.435 177.302 176.870 -0.006 0.000 1.084 139 L CA -0.634 54.201 54.840 -0.007 0.000 0.802 139 L CB 0.903 42.968 42.059 0.009 0.000 1.175 139 L HN 0.252 nan 8.230 nan 0.000 0.448 140 Q N 1.927 121.739 119.800 0.021 0.000 2.296 140 Q HA 0.078 4.417 4.340 -0.002 0.000 0.263 140 Q C 0.806 176.850 176.000 0.073 0.000 1.026 140 Q CA -0.505 55.328 55.803 0.049 0.000 0.912 140 Q CB 0.874 29.626 28.738 0.023 0.000 1.198 140 Q HN 0.563 nan 8.270 nan 0.000 0.407 141 I N 3.680 124.347 120.570 0.162 0.000 2.194 141 I HA -0.286 3.882 4.170 -0.002 0.000 0.246 141 I C 1.944 178.036 176.117 -0.042 0.000 1.093 141 I CA 1.323 62.702 61.300 0.131 0.000 1.355 141 I CB -1.428 36.708 38.000 0.227 0.000 1.046 141 I HN 0.700 nan 8.210 nan 0.000 0.413 142 T N 0.890 115.433 114.554 -0.020 0.000 2.699 142 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 142 T C 2.207 176.822 174.700 -0.142 0.000 1.036 142 T CA 2.030 64.081 62.100 -0.082 0.000 1.147 142 T CB -0.151 68.697 68.868 -0.033 0.000 0.862 142 T HN 0.323 nan 8.240 nan 0.000 0.446 143 S N 0.901 116.544 115.700 -0.095 0.000 2.351 143 S HA -0.065 4.403 4.470 -0.002 0.000 0.220 143 S C 2.035 176.535 174.600 -0.166 0.000 1.035 143 S CA 1.291 59.433 58.200 -0.096 0.000 1.031 143 S CB -0.498 62.675 63.200 -0.045 0.000 0.928 143 S HN 0.440 nan 8.310 nan 0.000 0.433 144 I N 1.793 122.247 120.570 -0.193 0.000 2.151 144 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 144 I C 2.673 178.364 176.117 -0.711 0.000 1.080 144 I CA 1.303 62.433 61.300 -0.284 0.000 1.339 144 I CB -0.605 37.298 38.000 -0.162 0.000 1.039 144 I HN 0.280 nan 8.210 nan 0.000 0.409 145 A N 0.678 122.813 122.820 -1.141 0.000 2.019 145 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 145 A C 1.847 179.092 177.584 -0.565 0.000 1.164 145 A CA 1.613 52.778 52.037 -1.453 0.000 0.644 145 A CB -0.605 17.789 19.000 -1.011 0.000 0.805 145 A HN 0.435 nan 8.150 nan 0.000 0.449 146 N N 0.003 118.502 118.700 -0.336 0.000 2.521 146 N HA 0.106 4.845 4.740 -0.002 0.000 0.188 146 N C 1.157 176.609 175.510 -0.096 0.000 1.146 146 N CA 0.857 53.807 53.050 -0.166 0.000 0.893 146 N CB -0.046 38.373 38.487 -0.114 0.000 0.975 146 N HN 0.491 nan 8.380 nan 0.000 0.451 147 A N -0.213 122.550 122.820 -0.094 0.000 2.275 147 A HA 0.096 4.415 4.320 -0.002 0.000 0.212 147 A C 1.198 178.829 177.584 0.078 0.000 1.201 147 A CA 0.320 52.366 52.037 0.016 0.000 0.843 147 A CB 0.006 19.049 19.000 0.072 0.000 0.873 147 A HN 0.301 nan 8.150 nan 0.000 0.492 148 T N -4.063 110.516 114.554 0.042 0.000 2.773 148 T HA 0.494 4.843 4.350 -0.002 0.000 0.278 148 T C 0.185 174.902 174.700 0.029 0.000 1.011 148 T CA 0.390 62.550 62.100 0.100 0.000 1.014 148 T CB 1.443 70.435 68.868 0.207 0.000 1.293 148 T HN 0.342 nan 8.240 nan 0.000 0.554 149 T N -1.700 112.869 114.554 0.025 0.000 3.415 149 T HA 0.395 4.743 4.350 -0.002 0.000 0.282 149 T C 0.476 175.164 174.700 -0.021 0.000 1.007 149 T CA -0.669 61.430 62.100 -0.002 0.000 0.958 149 T CB -0.328 68.542 68.868 0.003 0.000 1.171 149 T HN 0.695 nan 8.240 nan 0.000 0.500 150 R N 0.407 120.891 120.500 -0.026 0.000 2.659 150 R HA 0.242 4.581 4.340 -0.002 0.000 0.418 150 R C 0.886 177.191 176.300 0.008 0.000 1.076 150 R CA -0.065 55.995 56.100 -0.067 0.000 1.093 150 R CB 0.170 30.333 30.300 -0.228 0.000 1.400 150 R HN 0.221 nan 8.270 nan 0.000 0.583 151 Q N 0.671 120.480 119.800 0.016 0.000 2.197 151 Q HA -0.227 4.111 4.340 -0.002 0.000 0.207 151 Q C 1.325 177.367 176.000 0.071 0.000 0.984 151 Q CA 2.254 58.080 55.803 0.039 0.000 0.869 151 Q CB -0.029 28.697 28.738 -0.020 0.000 0.906 151 Q HN 0.496 nan 8.270 nan 0.000 0.426 152 D N -0.379 120.041 120.400 0.034 0.000 2.310 152 D HA -0.155 4.483 4.640 -0.002 0.000 0.212 152 D C 0.896 177.222 176.300 0.043 0.000 0.965 152 D CA 0.761 54.783 54.000 0.035 0.000 0.879 152 D CB 0.027 40.837 40.800 0.016 0.000 0.921 152 D HN 0.139 nan 8.370 nan 0.000 0.510 153 R N -1.254 119.262 120.500 0.027 0.000 2.577 153 R HA 0.279 4.618 4.340 -0.002 0.000 0.344 153 R C -0.877 175.431 176.300 0.014 0.000 1.037 153 R CA -0.413 55.683 56.100 -0.006 0.000 1.102 153 R CB 0.198 30.440 30.300 -0.095 0.000 1.313 153 R HN 0.012 nan 8.270 nan 0.000 0.561 154 F N 0.359 120.287 119.950 -0.037 0.000 2.480 154 F HA 0.779 5.305 4.527 -0.003 0.000 0.329 154 F C -0.311 175.495 175.800 0.011 0.000 1.091 154 F CA -0.982 57.010 58.000 -0.014 0.000 0.972 154 F CB 1.499 40.462 39.000 -0.063 0.000 1.150 154 F HN 0.029 nan 8.300 nan 0.000 0.467 155 A N 2.380 125.310 122.820 0.183 0.000 2.515 155 A HA 0.665 4.984 4.320 -0.002 0.000 0.292 155 A C -1.254 176.407 177.584 0.128 0.000 1.065 155 A CA -0.344 51.816 52.037 0.204 0.000 0.641 155 A CB 0.445 19.527 19.000 0.137 0.000 1.306 155 A HN 1.166 nan 8.150 nan 0.000 0.441 156 G N -0.771 108.094 108.800 0.108 0.000 2.356 156 G HA2 0.630 4.588 3.960 -0.002 0.000 0.322 156 G HA3 0.630 4.588 3.960 -0.002 0.000 0.322 156 G C -1.380 173.528 174.900 0.014 0.000 1.125 156 G CA -0.318 44.815 45.100 0.054 0.000 0.885 156 G HN 1.222 nan 8.290 nan 0.000 0.467 157 L N 2.387 123.659 121.223 0.082 0.000 2.485 157 L HA 0.361 4.700 4.340 -0.002 0.000 0.260 157 L C -0.462 176.530 176.870 0.203 0.000 0.998 157 L CA -0.634 54.270 54.840 0.105 0.000 0.883 157 L CB 0.945 43.147 42.059 0.239 0.000 1.196 157 L HN 0.725 nan 8.230 nan 0.000 0.443 158 H N 3.967 122.987 119.070 -0.084 0.000 2.552 158 H HA 0.409 4.964 4.556 -0.002 0.000 0.311 158 H C -0.962 174.203 175.328 -0.272 0.000 1.071 158 H CA -0.544 55.463 56.048 -0.069 0.000 1.307 158 H CB 0.736 30.463 29.762 -0.058 0.000 1.416 158 H HN 0.433 nan 8.280 nan 0.000 0.464 159 F N 3.648 123.424 119.950 -0.289 0.000 2.461 159 F HA 0.374 4.900 4.527 -0.002 0.000 0.332 159 F C -0.537 174.721 175.800 -0.904 0.000 1.073 159 F CA -0.640 57.162 58.000 -0.329 0.000 1.017 159 F CB 0.894 39.843 39.000 -0.085 0.000 1.301 159 F HN 0.399 nan 8.300 nan 0.000 0.492 160 F N 0.475 120.481 119.950 0.094 0.000 2.529 160 F HA 0.291 4.817 4.527 -0.002 0.000 0.320 160 F C -0.002 175.857 175.800 0.098 0.000 1.118 160 F CA -1.224 56.792 58.000 0.027 0.000 0.915 160 F CB 1.037 40.022 39.000 -0.025 0.000 1.161 160 F HN 0.250 nan 8.300 nan 0.000 0.445 161 N N 5.155 123.975 118.700 0.201 0.000 2.452 161 N HA 0.149 4.887 4.740 -0.002 0.000 0.266 161 N C -2.684 173.028 175.510 0.338 0.000 1.209 161 N CA -1.253 51.924 53.050 0.210 0.000 0.929 161 N CB 0.591 39.171 38.487 0.155 0.000 1.063 161 N HN 0.238 nan 8.380 nan 0.000 0.472 162 P HA 0.100 nan 4.420 nan 0.000 0.290 162 P C 0.878 178.278 177.300 0.166 0.000 1.276 162 P CA -0.476 62.748 63.100 0.207 0.000 0.808 162 P CB 1.491 33.331 31.700 0.234 0.000 0.966 163 V N 4.674 124.663 119.914 0.125 0.000 2.324 163 V HA -0.182 3.937 4.120 -0.002 0.000 0.250 163 V C -0.607 175.564 176.094 0.128 0.000 1.060 163 V CA 2.342 64.724 62.300 0.137 0.000 1.042 163 V CB -2.292 29.554 31.823 0.038 0.000 0.650 163 V HN 0.579 nan 8.190 nan 0.000 0.450 164 P HA -0.043 nan 4.420 nan 0.000 0.226 164 P C 1.479 178.835 177.300 0.092 0.000 1.153 164 P CA 0.978 64.135 63.100 0.095 0.000 0.777 164 P CB 0.096 31.852 31.700 0.094 0.000 0.794 165 V N -2.115 117.858 119.914 0.099 0.000 2.602 165 V HA 0.066 4.184 4.120 -0.002 0.000 0.235 165 V C 1.158 177.298 176.094 0.076 0.000 1.087 165 V CA 0.609 62.956 62.300 0.078 0.000 1.117 165 V CB -0.780 31.088 31.823 0.074 0.000 0.820 165 V HN -0.023 nan 8.190 nan 0.000 0.490 166 M N 1.536 121.199 119.600 0.105 0.000 2.261 166 M HA 0.051 4.530 4.480 -0.002 0.000 0.350 166 M C 0.930 177.287 176.300 0.094 0.000 1.343 166 M CA 0.817 56.174 55.300 0.095 0.000 1.003 166 M CB -0.523 32.177 32.600 0.166 0.000 1.848 166 M HN 0.239 nan 8.290 nan 0.000 0.456 167 K N 1.319 121.739 120.400 0.033 0.000 2.379 167 K HA 0.115 4.433 4.320 -0.002 0.000 0.194 167 K C 0.323 176.940 176.600 0.029 0.000 1.031 167 K CA -0.043 56.264 56.287 0.035 0.000 1.037 167 K CB 0.191 32.699 32.500 0.013 0.000 0.824 167 K HN 0.408 nan 8.250 nan 0.000 0.516 168 L N 1.289 122.497 121.223 -0.025 0.000 2.439 168 L HA 0.122 4.461 4.340 -0.002 0.000 0.269 168 L C -0.669 176.256 176.870 0.092 0.000 1.179 168 L CA 0.183 54.987 54.840 -0.059 0.000 0.828 168 L CB 1.183 43.009 42.059 -0.389 0.000 1.106 168 L HN -0.270 nan 8.230 nan 0.000 0.467 169 V N 4.506 124.435 119.914 0.025 0.000 2.624 169 V HA 0.274 4.392 4.120 -0.002 0.000 0.294 169 V C -0.794 175.283 176.094 -0.028 0.000 1.077 169 V CA -0.746 61.472 62.300 -0.137 0.000 0.905 169 V CB 1.645 33.216 31.823 -0.420 0.000 1.025 169 V HN 0.786 nan 8.190 nan 0.000 0.440 170 E N 3.453 123.699 120.200 0.077 0.000 2.152 170 E HA 0.450 4.799 4.350 -0.002 0.000 0.285 170 E C -0.810 175.752 176.600 -0.063 0.000 1.043 170 E CA -0.387 56.046 56.400 0.054 0.000 0.839 170 E CB 2.133 31.925 29.700 0.154 0.000 1.069 170 E HN 0.417 nan 8.360 nan 0.000 0.399 171 V N 5.534 125.434 119.914 -0.023 0.000 2.350 171 V HA 0.247 4.365 4.120 -0.002 0.000 0.276 171 V C -0.316 175.811 176.094 0.055 0.000 1.028 171 V CA -0.585 61.727 62.300 0.020 0.000 0.860 171 V CB 0.590 32.446 31.823 0.056 0.000 0.990 171 V HN 0.511 nan 8.190 nan 0.000 0.453 172 I N 5.778 126.323 120.570 -0.041 0.000 2.362 172 I HA 0.434 4.602 4.170 -0.002 0.000 0.289 172 I C 0.246 176.399 176.117 0.060 0.000 0.994 172 I CA -0.240 61.019 61.300 -0.069 0.000 1.158 172 I CB 1.407 39.213 38.000 -0.324 0.000 1.315 172 I HN 0.442 nan 8.210 nan 0.000 0.451 173 K N 4.119 124.547 120.400 0.047 0.000 2.130 173 K HA 0.647 4.965 4.320 -0.002 0.000 0.268 173 K C 0.136 176.758 176.600 0.036 0.000 0.983 173 K CA -0.732 55.579 56.287 0.041 0.000 0.893 173 K CB 1.659 34.106 32.500 -0.089 0.000 1.066 173 K HN 0.738 nan 8.250 nan 0.000 0.450 174 T N -1.627 112.959 114.554 0.053 0.000 2.910 174 T HA 0.280 4.628 4.350 -0.002 0.000 0.279 174 T C -1.969 172.738 174.700 0.012 0.000 0.989 174 T CA -1.887 60.237 62.100 0.040 0.000 0.968 174 T CB 1.170 70.062 68.868 0.040 0.000 1.135 174 T HN 0.185 nan 8.240 nan 0.000 0.562 175 P HA 0.108 nan 4.420 nan 0.000 0.225 175 P C 1.130 178.427 177.300 -0.005 0.000 1.148 175 P CA 1.033 64.128 63.100 -0.007 0.000 0.779 175 P CB -0.095 31.600 31.700 -0.008 0.000 0.780 176 M N -2.898 116.704 119.600 0.004 0.000 2.465 176 M HA 0.068 4.546 4.480 -0.002 0.000 0.249 176 M C 0.346 176.662 176.300 0.027 0.000 1.130 176 M CA 0.391 55.696 55.300 0.009 0.000 1.067 176 M CB -0.406 32.194 32.600 0.001 0.000 1.394 176 M HN -0.277 nan 8.290 nan 0.000 0.483 177 T N 2.081 116.660 114.554 0.043 0.000 2.902 177 T HA 0.116 4.464 4.350 -0.002 0.000 0.301 177 T C 0.605 175.339 174.700 0.056 0.000 1.012 177 T CA -0.215 61.928 62.100 0.071 0.000 1.151 177 T CB 0.379 69.306 68.868 0.098 0.000 0.946 177 T HN 0.413 nan 8.240 nan 0.000 0.542 178 S N 2.565 118.306 115.700 0.068 0.000 2.601 178 S HA 0.168 4.637 4.470 -0.002 0.000 0.271 178 S C 1.287 175.947 174.600 0.100 0.000 1.305 178 S CA -0.794 57.443 58.200 0.062 0.000 1.022 178 S CB 1.254 64.485 63.200 0.053 0.000 0.940 178 S HN 0.643 nan 8.310 nan 0.000 0.525 179 Q N 1.743 121.595 119.800 0.087 0.000 2.096 179 Q HA -0.155 4.183 4.340 -0.002 0.000 0.204 179 Q C 1.992 178.092 176.000 0.167 0.000 0.982 179 Q CA 2.174 58.057 55.803 0.134 0.000 0.850 179 Q CB -0.473 28.316 28.738 0.086 0.000 0.901 179 Q HN 0.885 nan 8.270 nan 0.000 0.422 180 K N -1.232 119.231 120.400 0.105 0.000 2.063 180 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 180 K C 1.894 178.547 176.600 0.087 0.000 1.048 180 K CA 1.761 58.098 56.287 0.083 0.000 0.928 180 K CB -0.219 32.315 32.500 0.056 0.000 0.713 180 K HN 0.272 nan 8.250 nan 0.000 0.442 181 T N 0.460 115.075 114.554 0.102 0.000 2.777 181 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 181 T C 1.318 176.089 174.700 0.119 0.000 1.040 181 T CA 1.225 63.381 62.100 0.094 0.000 1.141 181 T CB -0.334 68.589 68.868 0.093 0.000 0.868 181 T HN 0.279 nan 8.240 nan 0.000 0.444 182 F N 2.332 122.300 119.950 0.030 0.000 2.095 182 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 182 F C 2.219 178.040 175.800 0.036 0.000 1.104 182 F CA 1.463 59.480 58.000 0.029 0.000 1.232 182 F CB -0.376 38.637 39.000 0.022 0.000 0.987 182 F HN 0.207 nan 8.300 nan 0.000 0.475 183 E N -0.469 119.693 120.200 -0.064 0.000 2.110 183 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 183 E C 2.366 178.889 176.600 -0.128 0.000 0.988 183 E CA 1.428 57.740 56.400 -0.148 0.000 0.804 183 E CB -0.396 29.312 29.700 0.015 0.000 0.745 183 E HN 0.336 nan 8.360 nan 0.000 0.458 184 S N 0.991 116.664 115.700 -0.044 0.000 2.368 184 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 184 S C 2.024 176.639 174.600 0.025 0.000 1.030 184 S CA 0.816 59.020 58.200 0.007 0.000 0.999 184 S CB -0.130 63.086 63.200 0.027 0.000 0.844 184 S HN 0.179 nan 8.310 nan 0.000 0.459 185 L N 0.731 121.934 121.223 -0.034 0.000 2.056 185 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 185 L C 2.314 179.159 176.870 -0.040 0.000 1.078 185 L CA 0.737 55.591 54.840 0.024 0.000 0.749 185 L CB -0.680 41.367 42.059 -0.021 0.000 0.901 185 L HN 0.187 nan 8.230 nan 0.000 0.433 186 V N -0.063 119.689 119.914 -0.270 0.000 2.295 186 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 186 V C 2.153 178.174 176.094 -0.122 0.000 1.049 186 V CA 1.948 64.078 62.300 -0.285 0.000 1.024 186 V CB -0.553 30.990 31.823 -0.466 0.000 0.648 186 V HN 0.454 nan 8.190 nan 0.000 0.447 187 D N -0.434 119.927 120.400 -0.066 0.000 2.149 187 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 187 D C 1.934 178.286 176.300 0.087 0.000 0.990 187 D CA 1.428 55.434 54.000 0.010 0.000 0.839 187 D CB -0.288 40.535 40.800 0.039 0.000 0.948 187 D HN 0.481 nan 8.370 nan 0.000 0.460 188 F N 1.977 121.919 119.950 -0.014 0.000 2.146 188 F HA -0.151 4.374 4.527 -0.002 0.000 0.298 188 F C 2.426 178.233 175.800 0.012 0.000 1.096 188 F CA 1.041 59.058 58.000 0.028 0.000 1.275 188 F CB -0.327 38.686 39.000 0.022 0.000 1.008 188 F HN -0.198 nan 8.300 nan 0.000 0.480 189 S N 0.587 116.192 115.700 -0.157 0.000 2.359 189 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 189 S C 1.955 176.430 174.600 -0.208 0.000 1.035 189 S CA 1.716 59.765 58.200 -0.253 0.000 1.018 189 S CB -0.368 62.730 63.200 -0.171 0.000 0.876 189 S HN 0.392 nan 8.310 nan 0.000 0.448 190 K N 1.214 121.535 120.400 -0.132 0.000 2.097 190 K HA 0.008 4.326 4.320 -0.002 0.000 0.206 190 K C 2.281 178.843 176.600 -0.063 0.000 1.049 190 K CA 1.114 57.346 56.287 -0.092 0.000 0.933 190 K CB -0.281 32.175 32.500 -0.073 0.000 0.717 190 K HN 0.345 nan 8.250 nan 0.000 0.442 191 A N 1.093 123.882 122.820 -0.051 0.000 2.015 191 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 191 A C 1.889 179.475 177.584 0.004 0.000 1.163 191 A CA 0.997 53.057 52.037 0.039 0.000 0.646 191 A CB -0.388 18.735 19.000 0.205 0.000 0.806 191 A HN 0.174 nan 8.150 nan 0.000 0.448 192 L N -1.241 119.866 121.223 -0.194 0.000 2.554 192 L HA 0.128 4.466 4.340 -0.002 0.000 0.226 192 L C 1.613 178.453 176.870 -0.049 0.000 1.137 192 L CA 0.576 55.305 54.840 -0.185 0.000 0.863 192 L CB -0.259 41.599 42.059 -0.334 0.000 0.985 192 L HN 0.587 nan 8.230 nan 0.000 0.451 193 G N 0.071 108.849 108.800 -0.036 0.000 2.137 193 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.237 193 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.237 193 G C 0.134 175.032 174.900 -0.003 0.000 1.002 193 G CA -0.103 44.994 45.100 -0.006 0.000 0.702 193 G HN 0.166 nan 8.290 nan 0.000 0.515 194 K N -0.462 119.920 120.400 -0.029 0.000 2.211 194 K HA 0.547 4.866 4.320 -0.002 0.000 0.237 194 K C -0.508 176.090 176.600 -0.003 0.000 1.002 194 K CA -0.975 55.308 56.287 -0.006 0.000 0.885 194 K CB 1.207 33.686 32.500 -0.035 0.000 1.136 194 K HN 0.348 nan 8.250 nan 0.000 0.448 195 H N 2.503 121.534 119.070 -0.065 0.000 2.700 195 H HA 0.231 4.786 4.556 -0.002 0.000 0.269 195 H C -2.140 173.145 175.328 -0.071 0.000 1.222 195 H CA -1.778 54.233 56.048 -0.060 0.000 1.254 195 H CB 0.579 30.309 29.762 -0.054 0.000 1.413 195 H HN 0.168 nan 8.280 nan 0.000 0.507 196 P HA 0.011 nan 4.420 nan 0.000 0.276 196 P C -0.796 176.530 177.300 0.044 0.000 1.230 196 P CA -0.197 62.881 63.100 -0.037 0.000 0.776 196 P CB 2.051 33.684 31.700 -0.112 0.000 0.888 197 V N 2.666 122.625 119.914 0.075 0.000 2.409 197 V HA 0.149 4.268 4.120 -0.002 0.000 0.290 197 V C 0.646 176.806 176.094 0.110 0.000 1.017 197 V CA -0.595 61.768 62.300 0.106 0.000 0.841 197 V CB 1.401 33.284 31.823 0.100 0.000 1.003 197 V HN 0.667 nan 8.190 nan 0.000 0.426 198 S N 4.782 120.577 115.700 0.159 0.000 2.498 198 S HA 0.234 4.702 4.470 -0.002 0.000 0.281 198 S C -0.105 174.550 174.600 0.091 0.000 1.265 198 S CA -0.165 58.150 58.200 0.192 0.000 1.071 198 S CB -0.353 62.986 63.200 0.232 0.000 0.894 198 S HN 0.827 nan 8.310 nan 0.000 0.491 199 C N 5.167 124.503 119.300 0.059 0.000 2.614 199 C HA 0.548 5.007 4.460 -0.002 0.000 0.320 199 C C 0.350 175.373 174.990 0.054 0.000 1.200 199 C CA -1.147 57.907 59.018 0.060 0.000 1.700 199 C CB 1.396 29.185 27.740 0.082 0.000 2.275 199 C HN 0.892 nan 8.230 nan 0.000 0.492 200 K N 0.847 121.303 120.400 0.092 0.000 2.319 200 K HA 0.097 4.415 4.320 -0.002 0.000 0.265 200 K C -0.217 176.498 176.600 0.192 0.000 1.000 200 K CA 0.215 56.559 56.287 0.094 0.000 0.943 200 K CB 0.362 32.911 32.500 0.081 0.000 0.950 200 K HN 0.738 nan 8.250 nan 0.000 0.485 201 D N 2.432 122.934 120.400 0.169 0.000 2.470 201 D HA 0.038 4.676 4.640 -0.002 0.000 0.226 201 D C -1.092 175.325 176.300 0.195 0.000 1.196 201 D CA -0.045 54.115 54.000 0.268 0.000 0.979 201 D CB 0.052 40.960 40.800 0.180 0.000 1.059 201 D HN 0.437 nan 8.370 nan 0.000 0.515 202 T N 0.694 115.376 114.554 0.214 0.000 2.909 202 T HA 0.562 4.910 4.350 -0.002 0.000 0.299 202 T C -2.793 171.851 174.700 -0.093 0.000 1.073 202 T CA -2.373 59.755 62.100 0.047 0.000 0.999 202 T CB 1.624 70.516 68.868 0.040 0.000 1.098 202 T HN -0.094 nan 8.240 nan 0.000 0.477 203 P HA 0.198 nan 4.420 nan 0.000 0.257 203 P C 1.236 178.365 177.300 -0.285 0.000 1.162 203 P CA 1.671 64.624 63.100 -0.245 0.000 0.762 203 P CB -0.174 31.298 31.700 -0.379 0.000 0.753 204 G N 2.546 111.212 108.800 -0.223 0.000 2.184 204 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.264 204 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.264 204 G C 0.566 175.448 174.900 -0.030 0.000 0.975 204 G CA 0.160 45.259 45.100 -0.003 0.000 0.642 204 G HN 0.413 nan 8.290 nan 0.000 0.536 205 F N -1.726 118.317 119.950 0.155 0.000 2.958 205 F HA -0.347 4.178 4.527 -0.003 0.000 0.240 205 F C 2.311 178.198 175.800 0.145 0.000 1.487 205 F CA 1.725 59.815 58.000 0.150 0.000 1.873 205 F CB -1.701 37.427 39.000 0.214 0.000 0.531 205 F HN 0.190 nan 8.300 nan 0.000 0.277 206 I N -1.247 119.577 120.570 0.423 0.000 3.313 206 I HA -0.082 4.087 4.170 -0.002 0.000 0.233 206 I C 1.975 178.236 176.117 0.240 0.000 1.050 206 I CA 0.844 62.295 61.300 0.251 0.000 1.499 206 I CB -0.596 37.514 38.000 0.183 0.000 1.373 206 I HN 0.304 nan 8.210 nan 0.000 0.458 207 V N 0.734 120.815 119.914 0.278 0.000 2.282 207 V HA -0.297 3.821 4.120 -0.002 0.000 0.249 207 V C 2.523 178.809 176.094 0.321 0.000 1.057 207 V CA 2.394 64.841 62.300 0.245 0.000 1.032 207 V CB -0.998 30.957 31.823 0.219 0.000 0.645 207 V HN 0.378 nan 8.190 nan 0.000 0.447 208 S N -0.211 115.755 115.700 0.444 0.000 2.356 208 S HA -0.237 4.231 4.470 -0.002 0.000 0.223 208 S C 2.121 176.977 174.600 0.428 0.000 1.032 208 S CA 1.735 60.197 58.200 0.436 0.000 1.005 208 S CB -0.468 63.011 63.200 0.465 0.000 0.867 208 S HN 0.500 nan 8.310 nan 0.000 0.449 209 R N 1.290 121.974 120.500 0.307 0.000 2.159 209 R HA 0.042 4.380 4.340 -0.002 0.000 0.237 209 R C 1.716 178.097 176.300 0.135 0.000 1.131 209 R CA 1.318 57.490 56.100 0.120 0.000 0.982 209 R CB -0.523 29.786 30.300 0.015 0.000 0.868 209 R HN 0.440 nan 8.270 nan 0.000 0.453 210 L N -1.357 119.967 121.223 0.168 0.000 2.388 210 L HA 0.100 4.438 4.340 -0.002 0.000 0.209 210 L C 1.846 178.831 176.870 0.190 0.000 1.061 210 L CA 0.094 55.016 54.840 0.138 0.000 0.834 210 L CB -0.318 41.793 42.059 0.086 0.000 1.029 210 L HN 0.175 nan 8.230 nan 0.000 0.473 211 L N -0.321 121.036 121.223 0.223 0.000 2.068 211 L HA -0.060 4.278 4.340 -0.002 0.000 0.204 211 L C 2.337 179.395 176.870 0.313 0.000 1.076 211 L CA 1.562 56.566 54.840 0.274 0.000 0.753 211 L CB -0.299 41.894 42.059 0.223 0.000 0.910 211 L HN -0.115 nan 8.230 nan 0.000 0.439 212 V N 0.738 120.835 119.914 0.304 0.000 2.287 212 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 212 V C -0.116 176.132 176.094 0.258 0.000 1.053 212 V CA 2.388 64.850 62.300 0.269 0.000 1.027 212 V CB -1.860 30.161 31.823 0.331 0.000 0.646 212 V HN 0.368 nan 8.190 nan 0.000 0.447 213 P HA -0.186 nan 4.420 nan 0.000 0.218 213 P C 1.579 178.978 177.300 0.165 0.000 1.149 213 P CA 1.431 64.675 63.100 0.241 0.000 0.817 213 P CB -0.139 31.682 31.700 0.202 0.000 0.785 214 Y N 0.667 121.019 120.300 0.086 0.000 2.114 214 Y HA -0.164 4.385 4.550 -0.003 0.000 0.284 214 Y C 1.918 177.826 175.900 0.013 0.000 1.143 214 Y CA 1.384 59.514 58.100 0.050 0.000 1.135 214 Y CB -1.350 37.146 38.460 0.061 0.000 0.980 214 Y HN -0.218 nan 8.280 nan 0.000 0.499 215 L N -0.362 120.551 121.223 -0.516 0.000 2.079 215 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 215 L C 2.474 179.129 176.870 -0.359 0.000 1.081 215 L CA 1.255 55.723 54.840 -0.620 0.000 0.752 215 L CB -0.576 41.312 42.059 -0.285 0.000 0.896 215 L HN 0.336 nan 8.230 nan 0.000 0.433 216 M N -0.951 118.567 119.600 -0.136 0.000 2.132 216 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 216 M C 2.246 178.511 176.300 -0.058 0.000 1.065 216 M CA 1.461 56.736 55.300 -0.042 0.000 1.122 216 M CB -0.956 31.675 32.600 0.053 0.000 1.365 216 M HN 0.163 nan 8.290 nan 0.000 0.411 217 E N 0.355 120.516 120.200 -0.065 0.000 2.077 217 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 217 E C 2.103 178.658 176.600 -0.075 0.000 0.989 217 E CA 1.446 57.830 56.400 -0.027 0.000 0.800 217 E CB -0.287 29.434 29.700 0.035 0.000 0.746 217 E HN 0.457 nan 8.360 nan 0.000 0.452 218 A N 1.147 123.818 122.820 -0.248 0.000 1.908 218 A HA -0.177 4.141 4.320 -0.002 0.000 0.218 218 A C 2.337 179.805 177.584 -0.195 0.000 1.181 218 A CA 1.261 53.107 52.037 -0.319 0.000 0.627 218 A CB -0.659 17.913 19.000 -0.713 0.000 0.818 218 A HN 0.198 nan 8.150 nan 0.000 0.445 219 I N -0.958 119.493 120.570 -0.200 0.000 2.179 219 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 219 I C 2.755 179.005 176.117 0.222 0.000 1.088 219 I CA 1.323 62.693 61.300 0.117 0.000 1.357 219 I CB -0.360 37.727 38.000 0.145 0.000 1.051 219 I HN 0.308 nan 8.210 nan 0.000 0.409 220 R N 0.486 121.052 120.500 0.109 0.000 2.096 220 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 220 R C 2.367 178.729 176.300 0.104 0.000 1.127 220 R CA 1.140 57.297 56.100 0.095 0.000 0.968 220 R CB -0.516 29.817 30.300 0.055 0.000 0.861 220 R HN 0.401 nan 8.270 nan 0.000 0.440 221 L N 0.240 121.533 121.223 0.116 0.000 2.042 221 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 221 L C 2.438 179.414 176.870 0.176 0.000 1.076 221 L CA 1.547 56.461 54.840 0.124 0.000 0.749 221 L CB -0.322 41.810 42.059 0.122 0.000 0.893 221 L HN 0.166 nan 8.230 nan 0.000 0.432 222 Y N 1.009 121.378 120.300 0.114 0.000 2.163 222 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 222 Y C 2.407 178.334 175.900 0.045 0.000 1.136 222 Y CA 1.887 60.036 58.100 0.083 0.000 1.147 222 Y CB -0.314 38.211 38.460 0.109 0.000 0.987 222 Y HN 0.276 nan 8.280 nan 0.000 0.509 223 E N -0.176 119.971 120.200 -0.089 0.000 2.153 223 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 223 E C 2.265 178.779 176.600 -0.143 0.000 0.988 223 E CA 0.994 57.277 56.400 -0.196 0.000 0.811 223 E CB -0.196 29.492 29.700 -0.020 0.000 0.746 223 E HN 0.384 nan 8.360 nan 0.000 0.466 224 R N -0.501 119.964 120.500 -0.058 0.000 2.189 224 R HA -0.089 4.250 4.340 -0.002 0.000 0.223 224 R C 1.331 177.602 176.300 -0.049 0.000 1.092 224 R CA 1.072 57.152 56.100 -0.033 0.000 0.989 224 R CB 0.051 30.355 30.300 0.007 0.000 0.876 224 R HN 0.321 nan 8.270 nan 0.000 0.457 225 G N -0.418 108.338 108.800 -0.074 0.000 2.176 225 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.232 225 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.232 225 G C 0.340 175.240 174.900 0.000 0.000 0.986 225 G CA 0.363 45.428 45.100 -0.060 0.000 0.643 225 G HN 0.365 nan 8.290 nan 0.000 0.522 226 D N 0.576 120.992 120.400 0.025 0.000 2.123 226 D HA 0.325 4.963 4.640 -0.002 0.000 0.196 226 D C 1.570 177.907 176.300 0.063 0.000 0.992 226 D CA 2.088 56.114 54.000 0.043 0.000 0.833 226 D CB 0.014 40.845 40.800 0.051 0.000 0.954 226 D HN 1.262 nan 8.370 nan 0.000 0.455 227 A N -0.656 122.224 122.820 0.101 0.000 2.588 227 A HA 0.584 4.903 4.320 -0.002 0.000 0.290 227 A C -0.595 177.099 177.584 0.184 0.000 1.136 227 A CA -0.353 51.754 52.037 0.116 0.000 0.681 227 A CB 1.170 20.237 19.000 0.111 0.000 1.282 227 A HN 0.056 nan 8.150 nan 0.000 0.421 228 S N -0.439 115.346 115.700 0.141 0.000 2.687 228 S HA 0.436 4.904 4.470 -0.002 0.000 0.283 228 S C 0.567 175.149 174.600 -0.030 0.000 1.170 228 S CA -0.208 58.067 58.200 0.126 0.000 1.008 228 S CB 1.251 64.496 63.200 0.074 0.000 1.026 228 S HN 0.677 nan 8.310 nan 0.000 0.541 229 K N 0.799 120.948 120.400 -0.419 0.000 2.057 229 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 229 K C 1.882 178.463 176.600 -0.031 0.000 1.049 229 K CA 1.901 57.771 56.287 -0.694 0.000 0.931 229 K CB -0.331 31.279 32.500 -1.484 0.000 0.714 229 K HN 0.648 nan 8.250 nan 0.000 0.440 230 E N 1.095 121.308 120.200 0.023 0.000 2.077 230 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 230 E C 1.695 178.333 176.600 0.063 0.000 0.989 230 E CA 1.403 57.844 56.400 0.068 0.000 0.800 230 E CB -0.107 29.601 29.700 0.013 0.000 0.746 230 E HN 0.237 nan 8.360 nan 0.000 0.452 231 D N -0.012 120.421 120.400 0.055 0.000 2.149 231 D HA -0.054 4.584 4.640 -0.002 0.000 0.201 231 D C 1.965 178.314 176.300 0.081 0.000 0.972 231 D CA 0.652 54.686 54.000 0.056 0.000 0.835 231 D CB -0.063 40.768 40.800 0.050 0.000 0.966 231 D HN 0.199 nan 8.370 nan 0.000 0.476 232 I N 1.187 121.831 120.570 0.122 0.000 2.286 232 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 232 I C 1.762 177.968 176.117 0.149 0.000 1.115 232 I CA 0.993 62.386 61.300 0.154 0.000 1.392 232 I CB -0.041 38.115 38.000 0.261 0.000 1.065 232 I HN -0.137 nan 8.210 nan 0.000 0.418 233 D N 0.256 120.765 120.400 0.182 0.000 2.123 233 D HA -0.107 4.531 4.640 -0.002 0.000 0.200 233 D C 2.229 178.588 176.300 0.099 0.000 0.976 233 D CA 1.354 55.454 54.000 0.167 0.000 0.831 233 D CB -0.326 40.602 40.800 0.214 0.000 0.974 233 D HN 0.205 nan 8.370 nan 0.000 0.469 234 T N 1.040 115.636 114.554 0.070 0.000 2.684 234 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 234 T C 2.025 176.739 174.700 0.024 0.000 1.036 234 T CA 1.691 63.812 62.100 0.036 0.000 1.148 234 T CB -0.350 68.531 68.868 0.022 0.000 0.863 234 T HN 0.183 nan 8.240 nan 0.000 0.436 235 A N 1.952 124.789 122.820 0.029 0.000 1.892 235 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 235 A C 2.299 179.866 177.584 -0.029 0.000 1.188 235 A CA 1.763 53.804 52.037 0.007 0.000 0.631 235 A CB -0.609 18.405 19.000 0.023 0.000 0.822 235 A HN 0.332 nan 8.150 nan 0.000 0.447 236 M N -0.508 119.087 119.600 -0.008 0.000 2.229 236 M HA -0.054 4.424 4.480 -0.002 0.000 0.264 236 M C 1.913 178.137 176.300 -0.127 0.000 1.063 236 M CA 1.423 56.667 55.300 -0.094 0.000 1.114 236 M CB -1.140 31.501 32.600 0.068 0.000 1.387 236 M HN 0.420 nan 8.290 nan 0.000 0.420 237 K N 0.221 120.620 120.400 -0.001 0.000 2.007 237 K HA 0.009 4.328 4.320 -0.002 0.000 0.206 237 K C 2.038 178.625 176.600 -0.022 0.000 1.047 237 K CA 0.988 57.288 56.287 0.023 0.000 0.937 237 K CB -0.146 32.383 32.500 0.048 0.000 0.718 237 K HN 0.274 nan 8.250 nan 0.000 0.438 238 L N -0.331 120.877 121.223 -0.026 0.000 2.313 238 L HA -0.012 4.327 4.340 -0.002 0.000 0.214 238 L C 2.238 179.075 176.870 -0.054 0.000 1.119 238 L CA 0.958 55.779 54.840 -0.031 0.000 0.809 238 L CB -0.274 41.774 42.059 -0.019 0.000 0.933 238 L HN 0.335 nan 8.230 nan 0.000 0.449 239 G N -1.010 107.739 108.800 -0.085 0.000 2.656 239 G HA2 0.162 4.121 3.960 -0.002 0.000 0.211 239 G HA3 0.162 4.121 3.960 -0.002 0.000 0.211 239 G C 1.368 176.168 174.900 -0.166 0.000 1.137 239 G CA 0.708 45.745 45.100 -0.105 0.000 0.802 239 G HN 0.358 nan 8.290 nan 0.000 0.527 240 A N -0.817 121.838 122.820 -0.275 0.000 2.382 240 A HA 0.523 4.842 4.320 -0.002 0.000 0.228 240 A C 1.808 179.242 177.584 -0.249 0.000 1.217 240 A CA 1.161 52.951 52.037 -0.412 0.000 0.923 240 A CB 0.029 18.431 19.000 -0.997 0.000 0.979 240 A HN 1.466 nan 8.150 nan 0.000 0.515 241 G N -1.283 107.440 108.800 -0.128 0.000 2.148 241 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.254 241 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.254 241 G C -0.067 174.922 174.900 0.149 0.000 0.981 241 G CA 0.249 45.354 45.100 0.008 0.000 0.670 241 G HN 0.343 nan 8.290 nan 0.000 0.528 242 Y N 0.006 120.292 120.300 -0.023 0.000 2.597 242 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 242 Y C -0.383 175.509 175.900 -0.013 0.000 1.216 242 Y CA -1.464 56.625 58.100 -0.019 0.000 1.463 242 Y CB 0.122 38.581 38.460 -0.001 0.000 1.303 242 Y HN 0.009 nan 8.280 nan 0.000 0.576 243 P HA -0.079 nan 4.420 nan 0.000 0.218 243 P C -0.193 177.128 177.300 0.035 0.000 1.149 243 P CA 1.686 64.808 63.100 0.036 0.000 0.817 243 P CB 0.370 32.057 31.700 -0.023 0.000 0.785 244 M N -1.777 117.860 119.600 0.062 0.000 2.501 244 M HA 0.454 4.932 4.480 -0.002 0.000 0.293 244 M C 0.329 176.721 176.300 0.154 0.000 1.192 244 M CA -0.926 54.416 55.300 0.069 0.000 0.886 244 M CB 2.508 35.109 32.600 0.002 0.000 1.710 244 M HN -0.240 nan 8.290 nan 0.000 0.457 245 G N 1.380 110.274 108.800 0.157 0.000 2.636 245 G HA2 0.316 4.275 3.960 -0.002 0.000 0.246 245 G HA3 0.316 4.275 3.960 -0.002 0.000 0.246 245 G C -1.738 173.248 174.900 0.144 0.000 1.216 245 G CA -1.021 44.190 45.100 0.185 0.000 0.854 245 G HN 0.487 nan 8.290 nan 0.000 0.572 246 P HA -0.148 nan 4.420 nan 0.000 0.216 246 P C 1.377 178.497 177.300 -0.299 0.000 1.150 246 P CA 1.274 64.245 63.100 -0.216 0.000 0.837 246 P CB 0.061 31.420 31.700 -0.568 0.000 0.786 247 F N 1.059 120.946 119.950 -0.105 0.000 2.206 247 F HA -0.053 4.472 4.527 -0.003 0.000 0.298 247 F C 2.495 178.367 175.800 0.120 0.000 1.090 247 F CA 1.134 59.015 58.000 -0.199 0.000 1.323 247 F CB -1.150 37.542 39.000 -0.513 0.000 1.028 247 F HN -0.030 nan 8.300 nan 0.000 0.492 248 E N -0.005 120.454 120.200 0.433 0.000 2.077 248 E HA -0.214 4.134 4.350 -0.002 0.000 0.193 248 E C 2.093 178.891 176.600 0.329 0.000 0.989 248 E CA 1.175 57.842 56.400 0.444 0.000 0.800 248 E CB -0.456 29.418 29.700 0.291 0.000 0.746 248 E HN 0.270 nan 8.360 nan 0.000 0.452 249 L N 0.993 122.341 121.223 0.209 0.000 2.093 249 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 249 L C 2.041 179.043 176.870 0.221 0.000 1.085 249 L CA 1.315 56.266 54.840 0.184 0.000 0.755 249 L CB -0.248 41.873 42.059 0.105 0.000 0.904 249 L HN 0.086 nan 8.230 nan 0.000 0.435 250 L N -0.671 120.657 121.223 0.175 0.000 1.994 250 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 250 L C 2.220 179.238 176.870 0.246 0.000 1.071 250 L CA 1.593 56.549 54.840 0.193 0.000 0.745 250 L CB -0.725 41.480 42.059 0.243 0.000 0.892 250 L HN 0.230 nan 8.230 nan 0.000 0.431 251 D N -1.313 119.288 120.400 0.335 0.000 2.182 251 D HA -0.248 4.391 4.640 -0.002 0.000 0.201 251 D C 1.883 178.299 176.300 0.193 0.000 0.986 251 D CA 1.185 55.361 54.000 0.294 0.000 0.847 251 D CB -0.164 40.917 40.800 0.469 0.000 0.942 251 D HN 0.311 nan 8.370 nan 0.000 0.467 252 Y N 0.688 121.055 120.300 0.112 0.000 2.242 252 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 252 Y C 2.112 178.035 175.900 0.039 0.000 1.137 252 Y CA 1.003 59.137 58.100 0.056 0.000 1.181 252 Y CB -0.037 38.475 38.460 0.088 0.000 0.989 252 Y HN -0.182 nan 8.280 nan 0.000 0.527 253 V N -0.726 119.276 119.914 0.147 0.000 2.649 253 V HA 0.203 4.322 4.120 -0.002 0.000 0.248 253 V C 0.741 176.824 176.094 -0.018 0.000 1.054 253 V CA 1.194 63.527 62.300 0.054 0.000 1.073 253 V CB -0.691 31.202 31.823 0.116 0.000 0.699 253 V HN 0.580 nan 8.190 nan 0.000 0.463 254 G N -0.519 108.282 108.800 0.002 0.000 3.400 254 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.679 254 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.679 254 G C -0.102 174.746 174.900 -0.085 0.000 1.239 254 G CA -0.287 44.789 45.100 -0.040 0.000 1.049 254 G HN 0.109 nan 8.290 nan 0.000 0.539 255 L N 1.443 122.631 121.223 -0.058 0.000 2.141 255 L HA -0.029 4.310 4.340 -0.002 0.000 0.209 255 L C 2.866 179.525 176.870 -0.350 0.000 1.094 255 L CA 1.806 56.574 54.840 -0.120 0.000 0.763 255 L CB -0.446 41.570 42.059 -0.073 0.000 0.908 255 L HN 0.815 nan 8.230 nan 0.000 0.437 256 D N -0.576 119.470 120.400 -0.590 0.000 2.084 256 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 256 D C 1.845 177.368 176.300 -1.295 0.000 0.990 256 D CA 1.966 55.252 54.000 -1.190 0.000 0.826 256 D CB -0.777 39.032 40.800 -1.651 0.000 0.971 256 D HN 0.134 nan 8.370 nan 0.000 0.453 257 T N 0.613 114.764 114.554 -0.672 0.000 2.665 257 T HA -0.154 4.194 4.350 -0.002 0.000 0.268 257 T C 2.076 176.601 174.700 -0.291 0.000 1.035 257 T CA 2.612 64.515 62.100 -0.328 0.000 1.151 257 T CB -0.760 68.021 68.868 -0.144 0.000 0.862 257 T HN 0.306 nan 8.240 nan 0.000 0.438 258 T N 1.803 116.200 114.554 -0.262 0.000 2.622 258 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 258 T C 1.953 176.519 174.700 -0.223 0.000 1.047 258 T CA 1.482 63.470 62.100 -0.187 0.000 1.159 258 T CB -0.292 68.514 68.868 -0.102 0.000 0.863 258 T HN 0.393 nan 8.240 nan 0.000 0.422 259 K N 0.002 120.226 120.400 -0.295 0.000 2.074 259 K HA -0.158 4.160 4.320 -0.002 0.000 0.209 259 K C 2.019 178.546 176.600 -0.122 0.000 1.048 259 K CA 1.550 57.698 56.287 -0.232 0.000 0.926 259 K CB -0.295 32.014 32.500 -0.317 0.000 0.713 259 K HN 0.240 nan 8.250 nan 0.000 0.444 260 F N 1.362 121.211 119.950 -0.169 0.000 2.134 260 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 260 F C 2.237 177.882 175.800 -0.260 0.000 1.097 260 F CA 0.658 58.549 58.000 -0.181 0.000 1.264 260 F CB -0.791 38.104 39.000 -0.175 0.000 1.001 260 F HN 0.005 nan 8.300 nan 0.000 0.479 261 I N -0.574 119.892 120.570 -0.173 0.000 2.163 261 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 261 I C 2.295 177.964 176.117 -0.748 0.000 1.085 261 I CA 1.181 62.161 61.300 -0.532 0.000 1.347 261 I CB -0.607 37.042 38.000 -0.585 0.000 1.044 261 I HN -0.068 nan 8.210 nan 0.000 0.408 262 V N 0.499 120.173 119.914 -0.401 0.000 2.307 262 V HA -0.260 3.858 4.120 -0.002 0.000 0.245 262 V C 2.094 178.184 176.094 -0.006 0.000 1.045 262 V CA 1.853 64.052 62.300 -0.169 0.000 1.024 262 V CB -0.687 31.133 31.823 -0.005 0.000 0.651 262 V HN 0.385 nan 8.190 nan 0.000 0.449 263 D N 0.866 121.272 120.400 0.010 0.000 2.123 263 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 263 D C 2.207 178.561 176.300 0.090 0.000 0.992 263 D CA 1.797 55.860 54.000 0.105 0.000 0.833 263 D CB -0.600 40.263 40.800 0.105 0.000 0.954 263 D HN 0.478 nan 8.370 nan 0.000 0.455 264 G N 0.442 109.225 108.800 -0.027 0.000 2.459 264 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.217 264 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.217 264 G C 1.327 176.289 174.900 0.104 0.000 1.183 264 G CA 0.624 45.710 45.100 -0.023 0.000 0.776 264 G HN 0.223 nan 8.290 nan 0.000 0.552 265 W N 0.194 121.440 121.300 -0.090 0.000 2.388 265 W HA 0.053 4.711 4.660 -0.003 0.000 0.294 265 W C 2.246 178.731 176.519 -0.057 0.000 1.212 265 W CA 0.688 57.902 57.345 -0.218 0.000 1.271 265 W CB -1.369 27.703 29.460 -0.646 0.000 1.126 265 W HN 0.464 nan 8.180 nan 0.000 0.535 266 H N 0.443 119.638 119.070 0.209 0.000 2.421 266 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 266 H C 1.955 177.361 175.328 0.129 0.000 1.087 266 H CA 2.303 58.468 56.048 0.196 0.000 1.330 266 H CB -0.188 29.669 29.762 0.158 0.000 1.388 266 H HN 0.253 nan 8.280 nan 0.000 0.526 267 E N -0.212 119.987 120.200 -0.001 0.000 2.299 267 E HA -0.100 4.248 4.350 -0.002 0.000 0.193 267 E C 2.051 178.625 176.600 -0.045 0.000 0.998 267 E CA 0.838 57.189 56.400 -0.082 0.000 0.851 267 E CB -0.019 29.675 29.700 -0.010 0.000 0.795 267 E HN 0.767 nan 8.360 nan 0.000 0.492 268 M N -0.955 118.655 119.600 0.015 0.000 2.558 268 M HA 0.130 4.609 4.480 -0.002 0.000 0.255 268 M C -0.201 176.102 176.300 0.006 0.000 1.113 268 M CA 1.064 56.372 55.300 0.014 0.000 1.097 268 M CB 0.512 33.132 32.600 0.032 0.000 1.426 268 M HN -0.194 nan 8.290 nan 0.000 0.488 269 D N 0.399 120.807 120.400 0.014 0.000 3.361 269 D HA 0.412 5.051 4.640 -0.002 0.000 0.246 269 D C 0.782 177.096 176.300 0.024 0.000 1.395 269 D CA 0.329 54.348 54.000 0.031 0.000 0.839 269 D CB 0.717 41.566 40.800 0.082 0.000 1.469 269 D HN 0.208 nan 8.370 nan 0.000 0.636 270 A N 1.129 123.885 122.820 -0.107 0.000 1.971 270 A HA -0.255 4.063 4.320 -0.002 0.000 0.222 270 A C 1.925 179.540 177.584 0.052 0.000 1.182 270 A CA 1.466 53.374 52.037 -0.215 0.000 0.649 270 A CB -0.149 18.719 19.000 -0.221 0.000 0.818 270 A HN 0.427 nan 8.150 nan 0.000 0.458 271 E N 0.379 120.610 120.200 0.051 0.000 2.152 271 E HA -0.075 4.274 4.350 -0.002 0.000 0.192 271 E C 0.681 177.332 176.600 0.085 0.000 0.983 271 E CA -0.015 56.428 56.400 0.072 0.000 0.818 271 E CB -0.667 29.057 29.700 0.040 0.000 0.758 271 E HN 0.580 nan 8.360 nan 0.000 0.467 272 N N 2.526 121.280 118.700 0.090 0.000 2.223 272 N HA -0.091 4.647 4.740 -0.002 0.000 0.271 272 N C -1.541 173.999 175.510 0.049 0.000 1.315 272 N CA -0.340 52.745 53.050 0.059 0.000 0.835 272 N CB 1.076 39.623 38.487 0.100 0.000 1.066 272 N HN -0.049 nan 8.380 nan 0.000 0.486 273 P HA -0.076 nan 4.420 nan 0.000 0.222 273 P C 1.713 178.981 177.300 -0.053 0.000 1.153 273 P CA 0.690 63.788 63.100 -0.003 0.000 0.798 273 P CB 0.372 32.068 31.700 -0.006 0.000 0.796 274 L N -0.077 121.035 121.223 -0.184 0.000 2.043 274 L HA -0.159 4.179 4.340 -0.002 0.000 0.212 274 L C 1.911 178.639 176.870 -0.237 0.000 1.075 274 L CA 1.484 56.136 54.840 -0.312 0.000 0.752 274 L CB -1.113 40.569 42.059 -0.628 0.000 0.891 274 L HN 0.160 nan 8.230 nan 0.000 0.432 275 H N -0.647 118.527 119.070 0.175 0.000 2.550 275 H HA 0.240 4.795 4.556 -0.002 0.000 0.304 275 H C 0.088 175.499 175.328 0.138 0.000 1.086 275 H CA -0.248 55.940 56.048 0.234 0.000 1.089 275 H CB -0.142 29.836 29.762 0.359 0.000 1.528 275 H HN 0.259 nan 8.280 nan 0.000 0.539 276 Q N 2.797 122.659 119.800 0.102 0.000 2.304 276 Q HA 0.150 4.488 4.340 -0.002 0.000 0.260 276 Q C -1.970 173.973 176.000 -0.096 0.000 0.965 276 Q CA -1.692 54.079 55.803 -0.055 0.000 0.898 276 Q CB 1.416 30.148 28.738 -0.009 0.000 1.196 276 Q HN 0.327 nan 8.270 nan 0.000 0.402 277 P HA -0.018 nan 4.420 nan 0.000 0.269 277 P C -0.505 176.770 177.300 -0.043 0.000 1.215 277 P CA -0.093 62.932 63.100 -0.126 0.000 0.780 277 P CB 0.819 32.414 31.700 -0.175 0.000 0.898 278 S N 1.975 117.677 115.700 0.004 0.000 2.437 278 S HA 0.420 4.888 4.470 -0.002 0.000 0.305 278 S C -1.780 172.844 174.600 0.040 0.000 1.109 278 S CA -1.894 56.332 58.200 0.044 0.000 1.099 278 S CB 0.857 64.119 63.200 0.104 0.000 1.004 278 S HN 0.146 nan 8.310 nan 0.000 0.475 279 P HA -0.088 nan 4.420 nan 0.000 0.215 279 P C 1.651 178.973 177.300 0.037 0.000 1.157 279 P CA 0.897 64.014 63.100 0.027 0.000 0.863 279 P CB 0.071 31.783 31.700 0.020 0.000 0.787 280 S N -0.992 114.754 115.700 0.077 0.000 2.368 280 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 280 S C 1.811 176.427 174.600 0.027 0.000 1.030 280 S CA 1.074 59.335 58.200 0.102 0.000 0.999 280 S CB -1.040 62.321 63.200 0.268 0.000 0.844 280 S HN -0.056 nan 8.310 nan 0.000 0.459 281 L N 2.534 123.796 121.223 0.065 0.000 2.027 281 L HA 0.025 4.363 4.340 -0.002 0.000 0.206 281 L C 1.950 178.782 176.870 -0.062 0.000 1.074 281 L CA 1.951 56.771 54.840 -0.033 0.000 0.745 281 L CB -1.170 40.925 42.059 0.060 0.000 0.898 281 L HN 0.230 nan 8.230 nan 0.000 0.433 282 N N 0.247 118.935 118.700 -0.020 0.000 2.104 282 N HA -0.245 4.494 4.740 -0.002 0.000 0.190 282 N C 1.840 177.342 175.510 -0.013 0.000 1.024 282 N CA 1.601 54.641 53.050 -0.016 0.000 0.853 282 N CB -0.307 38.182 38.487 0.003 0.000 1.008 282 N HN 0.451 nan 8.380 nan 0.000 0.424 283 K N 0.792 121.181 120.400 -0.017 0.000 2.147 283 K HA -0.006 4.312 4.320 -0.002 0.000 0.205 283 K C 1.949 178.526 176.600 -0.037 0.000 1.049 283 K CA 0.661 56.937 56.287 -0.018 0.000 0.936 283 K CB -0.027 32.464 32.500 -0.014 0.000 0.722 283 K HN 0.098 nan 8.250 nan 0.000 0.446 284 L N 0.274 121.447 121.223 -0.083 0.000 2.072 284 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 284 L C 2.333 179.187 176.870 -0.026 0.000 1.079 284 L CA 0.628 55.401 54.840 -0.112 0.000 0.752 284 L CB -0.310 41.592 42.059 -0.263 0.000 0.906 284 L HN 0.012 nan 8.230 nan 0.000 0.436 285 V N 0.267 120.189 119.914 0.014 0.000 2.295 285 V HA -0.318 3.800 4.120 -0.002 0.000 0.246 285 V C 2.782 178.994 176.094 0.196 0.000 1.049 285 V CA 1.906 64.302 62.300 0.160 0.000 1.024 285 V CB -0.892 30.929 31.823 -0.005 0.000 0.648 285 V HN 0.491 nan 8.190 nan 0.000 0.447 286 A N -0.322 122.549 122.820 0.086 0.000 1.978 286 A HA -0.240 4.078 4.320 -0.002 0.000 0.220 286 A C 1.953 179.561 177.584 0.039 0.000 1.170 286 A CA 1.818 53.898 52.037 0.072 0.000 0.636 286 A CB -0.444 18.579 19.000 0.039 0.000 0.810 286 A HN 0.688 nan 8.150 nan 0.000 0.448 287 E N -0.036 120.164 120.200 -0.001 0.000 2.445 287 E HA 0.035 4.383 4.350 -0.002 0.000 0.189 287 E C -0.444 176.085 176.600 -0.118 0.000 1.069 287 E CA -0.185 56.187 56.400 -0.046 0.000 0.871 287 E CB -0.133 29.536 29.700 -0.052 0.000 0.991 287 E HN 0.509 nan 8.360 nan 0.000 0.481 288 N N 1.658 120.271 118.700 -0.145 0.000 2.740 288 N HA -0.170 4.568 4.740 -0.002 0.000 0.248 288 N C -0.979 174.091 175.510 -0.734 0.000 1.062 288 N CA 0.985 53.711 53.050 -0.540 0.000 0.704 288 N CB -0.909 37.333 38.487 -0.409 0.000 0.968 288 N HN 0.261 nan 8.380 nan 0.000 0.547 289 K N 0.361 120.514 120.400 -0.412 0.000 2.414 289 K HA 0.268 4.587 4.320 -0.002 0.000 0.251 289 K C 0.170 176.727 176.600 -0.070 0.000 1.037 289 K CA -0.433 55.700 56.287 -0.258 0.000 0.980 289 K CB 0.332 32.753 32.500 -0.131 0.000 1.280 289 K HN -0.042 nan 8.250 nan 0.000 0.451 290 F N 0.812 120.710 119.950 -0.087 0.000 2.727 290 F HA 0.282 4.808 4.527 -0.003 0.000 0.302 290 F C 1.337 177.085 175.800 -0.087 0.000 1.097 290 F CA -0.439 57.495 58.000 -0.111 0.000 1.330 290 F CB 0.119 39.053 39.000 -0.111 0.000 1.084 290 F HN 0.721 nan 8.300 nan 0.000 0.578 291 G N 0.147 108.999 108.800 0.088 0.000 2.255 291 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.216 291 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.216 291 G C 0.829 175.655 174.900 -0.123 0.000 1.307 291 G CA -0.348 44.782 45.100 0.050 0.000 1.162 291 G HN -0.027 nan 8.290 nan 0.000 0.494 292 K N 0.966 121.177 120.400 -0.316 0.000 2.057 292 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 292 K C 2.664 179.116 176.600 -0.248 0.000 1.049 292 K CA 1.857 57.826 56.287 -0.530 0.000 0.931 292 K CB -0.274 31.944 32.500 -0.471 0.000 0.714 292 K HN 0.590 nan 8.250 nan 0.000 0.440 293 K N 0.522 120.834 120.400 -0.147 0.000 2.211 293 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 293 K C 1.498 178.066 176.600 -0.053 0.000 1.047 293 K CA 1.905 58.145 56.287 -0.079 0.000 0.935 293 K CB -0.300 32.181 32.500 -0.032 0.000 0.728 293 K HN 0.117 nan 8.250 nan 0.000 0.452 294 T N -4.070 110.447 114.554 -0.063 0.000 3.092 294 T HA 0.344 4.693 4.350 -0.002 0.000 0.258 294 T C 1.276 175.936 174.700 -0.068 0.000 1.031 294 T CA 0.061 62.103 62.100 -0.096 0.000 0.925 294 T CB 0.581 69.315 68.868 -0.224 0.000 1.036 294 T HN 0.458 nan 8.240 nan 0.000 0.544 295 G N 0.989 109.759 108.800 -0.050 0.000 2.184 295 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.264 295 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.264 295 G C -0.161 174.841 174.900 0.170 0.000 0.975 295 G CA 0.395 45.517 45.100 0.036 0.000 0.642 295 G HN 1.004 nan 8.290 nan 0.000 0.536 296 E N -1.561 118.719 120.200 0.133 0.000 2.478 296 E HA 0.538 4.887 4.350 -0.002 0.000 0.293 296 E C 0.370 177.050 176.600 0.133 0.000 1.011 296 E CA 0.067 56.598 56.400 0.218 0.000 0.834 296 E CB 0.456 30.215 29.700 0.099 0.000 1.226 296 E HN 0.835 nan 8.360 nan 0.000 0.419 297 G N 1.970 110.896 108.800 0.209 0.000 3.495 297 G HA2 0.156 4.114 3.960 -0.002 0.000 0.178 297 G HA3 0.156 4.114 3.960 -0.002 0.000 0.178 297 G C -0.080 174.811 174.900 -0.014 0.000 1.262 297 G CA -0.197 44.945 45.100 0.069 0.000 1.096 297 G HN 0.398 nan 8.290 nan 0.000 0.727 298 F N 0.353 120.306 119.950 0.004 0.000 2.206 298 F HA 0.321 4.847 4.527 -0.001 0.000 0.298 298 F C 0.852 176.469 175.800 -0.305 0.000 1.090 298 F CA 0.689 58.550 58.000 -0.232 0.000 1.323 298 F CB -0.060 38.681 39.000 -0.432 0.000 1.028 298 F HN 0.028 nan 8.300 nan 0.000 0.492 299 Y N -0.729 119.694 120.300 0.205 0.000 2.596 299 Y HA 0.503 5.051 4.550 -0.003 0.000 0.326 299 Y C 0.040 175.876 175.900 -0.107 0.000 1.167 299 Y CA -1.845 56.227 58.100 -0.048 0.000 1.246 299 Y CB 0.529 38.844 38.460 -0.242 0.000 1.347 299 Y HN -0.418 nan 8.280 nan 0.000 0.515 300 K N 0.218 120.570 120.400 -0.079 0.000 2.221 300 K HA 0.514 4.832 4.320 -0.002 0.000 0.258 300 K C -1.942 174.471 176.600 -0.312 0.000 0.944 300 K CA -0.352 55.896 56.287 -0.066 0.000 0.823 300 K CB 0.467 32.958 32.500 -0.015 0.000 1.113 300 K HN 0.480 nan 8.250 nan 0.000 0.431 301 Y N 0.871 121.213 120.300 0.069 0.000 2.805 301 Y HA 0.497 5.046 4.550 -0.002 0.000 0.321 301 Y C 0.455 176.375 175.900 0.033 0.000 1.203 301 Y CA -1.039 57.094 58.100 0.055 0.000 1.165 301 Y CB 0.654 39.156 38.460 0.069 0.000 1.371 301 Y HN 0.307 nan 8.280 nan 0.000 0.564 302 K N 0.000 120.527 120.400 0.211 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 302 K CA 0.000 56.356 56.287 0.115 0.000 0.838 302 K CB 0.000 32.554 32.500 0.089 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543